----------------------------- ------- calculate fc2 ------- ----------------------------- _ _ __ | |__ ___ _ __ ___ _ __ _ _ | '_ \| '_ \ / _ \| '_ \ / _ \ | '_ \| | | | | |_) | | | | (_) | | | | (_) || |_) | |_| | | .__/|_| |_|\___/|_| |_|\___(_) .__/ \__, | |_| |_| |___/ 2.47.1 -------------------------[time 2026-01-08 10:41:49]------------------------- Compiled with OpenMP support (max 128 threads). Running in phonopy.load mode. Python version 3.14.2 Spglib version 2.6.1 Crystal structure was read from "phonopy_mlp_eval_fc2_dataset.yaml.xz". Unit of length: angstrom Settings: Supercell: [1 1 3] Primitive matrix: [1. 0. 0.] [0. 1. 0.] [0. 0. 1.] Spacegroup: Pban (50) Number of symmetry operations in supercell: 24 ------------------------------ primitive cell ------------------------------ Lattice vectors: a 10.806062470000001 0.000000000000000 0.000000000000000 b 0.000000000000000 16.479695209999999 0.000000000000000 c 0.000000000000000 0.000000000000000 5.174648450000000 Atomic positions (fractional): *1 Tl 0.62882158694244 0.41706756944291 0.24566767381034 204.383 2 Tl 0.37117841305756 0.58293243055709 0.24566767381034 204.383 3 Tl 0.62882158694244 0.58293243055709 0.75433232618966 204.383 4 Tl 0.37117841305756 0.41706756944291 0.75433232618966 204.383 5 Tl 0.87117841305756 0.08293243055709 0.75433232618966 204.383 6 Tl 0.12882158694244 0.91706756944291 0.75433232618966 204.383 7 Tl 0.87117841305756 0.91706756944291 0.24566767381034 204.383 8 Tl 0.12882158694244 0.08293243055709 0.24566767381034 204.383 *9 Tl 0.61418237222241 0.25459604585194 0.76208194859450 204.383 10 Tl 0.38581762777759 0.74540395414806 0.76208194859450 204.383 11 Tl 0.61418237222241 0.74540395414806 0.23791805140550 204.383 12 Tl 0.38581762777759 0.25459604585194 0.23791805140550 204.383 13 Tl 0.88581762777759 0.24540395414806 0.23791805140550 204.383 14 Tl 0.11418237222241 0.75459604585194 0.23791805140550 204.383 15 Tl 0.88581762777759 0.75459604585194 0.76208194859450 204.383 16 Tl 0.11418237222241 0.24540395414806 0.76208194859450 204.383 *17 Te 0.63030388024993 0.08271179210278 0.24218514894181 127.600 18 Te 0.36969611975007 0.91728820789722 0.24218514894181 127.600 19 Te 0.63030388024993 0.91728820789722 0.75781485105819 127.600 20 Te 0.36969611975007 0.08271179210278 0.75781485105819 127.600 21 Te 0.86969611975007 0.41728820789722 0.75781485105819 127.600 22 Te 0.13030388024993 0.58271179210278 0.75781485105819 127.600 23 Te 0.86969611975007 0.58271179210278 0.24218514894181 127.600 24 Te 0.13030388024993 0.41728820789722 0.24218514894181 127.600 *25 O 0.69679276067453 0.43852703467135 0.72394039991383 15.999 26 O 0.30320723932547 0.56147296532865 0.72394039991383 15.999 27 O 0.69679276067453 0.56147296532865 0.27605960008616 15.999 28 O 0.30320723932547 0.43852703467135 0.27605960008616 15.999 29 O 0.80320723932547 0.06147296532865 0.27605960008616 15.999 30 O 0.19679276067453 0.93852703467135 0.27605960008616 15.999 31 O 0.80320723932547 0.93852703467135 0.72394039991383 15.999 32 O 0.19679276067453 0.06147296532865 0.72394039991383 15.999 *33 O 0.86099062644875 0.30421630178291 0.69288594894099 15.999 34 O 0.13900937355125 0.69578369821709 0.69288594894099 15.999 35 O 0.86099062644875 0.69578369821709 0.30711405105901 15.999 36 O 0.13900937355125 0.30421630178291 0.30711405105901 15.999 37 O 0.63900937355125 0.19578369821709 0.30711405105901 15.999 38 O 0.36099062644875 0.80421630178291 0.30711405105901 15.999 39 O 0.63900937355125 0.80421630178291 0.69288594894099 15.999 40 O 0.36099062644875 0.19578369821709 0.69288594894099 15.999 *41 O 0.86862970109561 0.41142201945883 0.12639551680154 15.999 42 O 0.13137029890439 0.58857798054117 0.12639551680154 15.999 43 O 0.86862970109561 0.58857798054117 0.87360448319846 15.999 44 O 0.13137029890439 0.41142201945883 0.87360448319846 15.999 45 O 0.63137029890439 0.08857798054117 0.87360448319846 15.999 46 O 0.36862970109561 0.91142201945883 0.87360448319846 15.999 47 O 0.63137029890439 0.91142201945883 0.12639551680154 15.999 48 O 0.36862970109561 0.08857798054117 0.12639551680154 15.999 -------------------------------- unit cell --------------------------------- Lattice vectors: a 10.806062470000001 0.000000000000000 0.000000000000000 b 0.000000000000000 16.479695209999999 0.000000000000000 c 0.000000000000000 0.000000000000000 5.174648450000000 Atomic positions (fractional): *1 Tl 0.62882158694244 0.41706756944291 0.24566767381034 204.383 > 1 2 Tl 0.37117841305756 0.58293243055709 0.24566767381034 204.383 > 2 3 Tl 0.62882158694244 0.58293243055709 0.75433232618966 204.383 > 3 4 Tl 0.37117841305756 0.41706756944291 0.75433232618966 204.383 > 4 5 Tl 0.87117841305756 0.08293243055709 0.75433232618966 204.383 > 5 6 Tl 0.12882158694244 0.91706756944291 0.75433232618966 204.383 > 6 7 Tl 0.87117841305756 0.91706756944291 0.24566767381034 204.383 > 7 8 Tl 0.12882158694244 0.08293243055709 0.24566767381034 204.383 > 8 *9 Tl 0.61418237222241 0.25459604585194 0.76208194859450 204.383 > 9 10 Tl 0.38581762777759 0.74540395414806 0.76208194859450 204.383 > 10 11 Tl 0.61418237222241 0.74540395414806 0.23791805140550 204.383 > 11 12 Tl 0.38581762777759 0.25459604585194 0.23791805140550 204.383 > 12 13 Tl 0.88581762777759 0.24540395414806 0.23791805140550 204.383 > 13 14 Tl 0.11418237222241 0.75459604585194 0.23791805140550 204.383 > 14 15 Tl 0.88581762777759 0.75459604585194 0.76208194859450 204.383 > 15 16 Tl 0.11418237222241 0.24540395414806 0.76208194859450 204.383 > 16 *17 Te 0.63030388024993 0.08271179210278 0.24218514894181 127.600 > 17 18 Te 0.36969611975007 0.91728820789722 0.24218514894181 127.600 > 18 19 Te 0.63030388024993 0.91728820789722 0.75781485105819 127.600 > 19 20 Te 0.36969611975007 0.08271179210278 0.75781485105819 127.600 > 20 21 Te 0.86969611975007 0.41728820789722 0.75781485105819 127.600 > 21 22 Te 0.13030388024993 0.58271179210278 0.75781485105819 127.600 > 22 23 Te 0.86969611975007 0.58271179210278 0.24218514894181 127.600 > 23 24 Te 0.13030388024993 0.41728820789722 0.24218514894181 127.600 > 24 *25 O 0.69679276067453 0.43852703467135 0.72394039991383 15.999 > 25 26 O 0.30320723932547 0.56147296532865 0.72394039991383 15.999 > 26 27 O 0.69679276067453 0.56147296532865 0.27605960008616 15.999 > 27 28 O 0.30320723932547 0.43852703467135 0.27605960008616 15.999 > 28 29 O 0.80320723932547 0.06147296532865 0.27605960008616 15.999 > 29 30 O 0.19679276067453 0.93852703467135 0.27605960008616 15.999 > 30 31 O 0.80320723932547 0.93852703467135 0.72394039991383 15.999 > 31 32 O 0.19679276067453 0.06147296532865 0.72394039991383 15.999 > 32 *33 O 0.86099062644875 0.30421630178291 0.69288594894099 15.999 > 33 34 O 0.13900937355125 0.69578369821709 0.69288594894099 15.999 > 34 35 O 0.86099062644875 0.69578369821709 0.30711405105901 15.999 > 35 36 O 0.13900937355125 0.30421630178291 0.30711405105901 15.999 > 36 37 O 0.63900937355125 0.19578369821709 0.30711405105901 15.999 > 37 38 O 0.36099062644875 0.80421630178291 0.30711405105901 15.999 > 38 39 O 0.63900937355125 0.80421630178291 0.69288594894099 15.999 > 39 40 O 0.36099062644875 0.19578369821709 0.69288594894099 15.999 > 40 *41 O 0.86862970109561 0.41142201945883 0.12639551680154 15.999 > 41 42 O 0.13137029890439 0.58857798054117 0.12639551680154 15.999 > 42 43 O 0.86862970109561 0.58857798054117 0.87360448319846 15.999 > 43 44 O 0.13137029890439 0.41142201945883 0.87360448319846 15.999 > 44 45 O 0.63137029890439 0.08857798054117 0.87360448319846 15.999 > 45 46 O 0.36862970109561 0.91142201945883 0.87360448319846 15.999 > 46 47 O 0.63137029890439 0.91142201945883 0.12639551680154 15.999 > 47 48 O 0.36862970109561 0.08857798054117 0.12639551680154 15.999 > 48 -------------------------------- super cell -------------------------------- Lattice vectors: a 10.806062470000001 0.000000000000000 0.000000000000000 b 0.000000000000000 16.479695209999999 0.000000000000000 c 0.000000000000000 0.000000000000000 15.523945350000002 Atomic positions (fractional): *1 Tl 0.62882158694244 0.41706756944291 0.08188922460345 204.383 > 1 2 Tl 0.62882158694244 0.41706756944291 0.41522255793678 204.383 > 1 3 Tl 0.62882158694244 0.41706756944291 0.74855589127011 204.383 > 1 4 Tl 0.37117841305756 0.58293243055709 0.08188922460345 204.383 > 2 5 Tl 0.37117841305756 0.58293243055709 0.41522255793678 204.383 > 2 6 Tl 0.37117841305756 0.58293243055709 0.74855589127011 204.383 > 2 7 Tl 0.62882158694244 0.58293243055709 0.25144410872989 204.383 > 3 8 Tl 0.62882158694244 0.58293243055709 0.58477744206322 204.383 > 3 9 Tl 0.62882158694244 0.58293243055709 0.91811077539655 204.383 > 3 10 Tl 0.37117841305756 0.41706756944291 0.25144410872989 204.383 > 4 11 Tl 0.37117841305756 0.41706756944291 0.58477744206322 204.383 > 4 12 Tl 0.37117841305756 0.41706756944291 0.91811077539655 204.383 > 4 13 Tl 0.87117841305756 0.08293243055709 0.25144410872989 204.383 > 5 14 Tl 0.87117841305756 0.08293243055709 0.58477744206322 204.383 > 5 15 Tl 0.87117841305756 0.08293243055709 0.91811077539655 204.383 > 5 16 Tl 0.12882158694244 0.91706756944291 0.25144410872989 204.383 > 6 17 Tl 0.12882158694244 0.91706756944291 0.58477744206322 204.383 > 6 18 Tl 0.12882158694244 0.91706756944291 0.91811077539655 204.383 > 6 19 Tl 0.87117841305756 0.91706756944291 0.08188922460345 204.383 > 7 20 Tl 0.87117841305756 0.91706756944291 0.41522255793678 204.383 > 7 21 Tl 0.87117841305756 0.91706756944291 0.74855589127011 204.383 > 7 22 Tl 0.12882158694244 0.08293243055709 0.08188922460345 204.383 > 8 23 Tl 0.12882158694244 0.08293243055709 0.41522255793678 204.383 > 8 24 Tl 0.12882158694244 0.08293243055709 0.74855589127011 204.383 > 8 *25 Tl 0.61418237222241 0.25459604585194 0.25402731619817 204.383 > 9 26 Tl 0.61418237222241 0.25459604585194 0.58736064953150 204.383 > 9 27 Tl 0.61418237222241 0.25459604585194 0.92069398286483 204.383 > 9 28 Tl 0.38581762777759 0.74540395414806 0.25402731619817 204.383 > 10 29 Tl 0.38581762777759 0.74540395414806 0.58736064953150 204.383 > 10 30 Tl 0.38581762777759 0.74540395414806 0.92069398286483 204.383 > 10 31 Tl 0.61418237222241 0.74540395414806 0.07930601713517 204.383 > 11 32 Tl 0.61418237222241 0.74540395414806 0.41263935046850 204.383 > 11 33 Tl 0.61418237222241 0.74540395414806 0.74597268380183 204.383 > 11 34 Tl 0.38581762777759 0.25459604585194 0.07930601713517 204.383 > 12 35 Tl 0.38581762777759 0.25459604585194 0.41263935046850 204.383 > 12 36 Tl 0.38581762777759 0.25459604585194 0.74597268380183 204.383 > 12 37 Tl 0.88581762777759 0.24540395414806 0.07930601713517 204.383 > 13 38 Tl 0.88581762777759 0.24540395414806 0.41263935046850 204.383 > 13 39 Tl 0.88581762777759 0.24540395414806 0.74597268380183 204.383 > 13 40 Tl 0.11418237222241 0.75459604585194 0.07930601713517 204.383 > 14 41 Tl 0.11418237222241 0.75459604585194 0.41263935046850 204.383 > 14 42 Tl 0.11418237222241 0.75459604585194 0.74597268380183 204.383 > 14 43 Tl 0.88581762777759 0.75459604585194 0.25402731619817 204.383 > 15 44 Tl 0.88581762777759 0.75459604585194 0.58736064953150 204.383 > 15 45 Tl 0.88581762777759 0.75459604585194 0.92069398286483 204.383 > 15 46 Tl 0.11418237222241 0.24540395414806 0.25402731619817 204.383 > 16 47 Tl 0.11418237222241 0.24540395414806 0.58736064953150 204.383 > 16 48 Tl 0.11418237222241 0.24540395414806 0.92069398286483 204.383 > 16 *49 Te 0.63030388024993 0.08271179210278 0.08072838298060 127.600 > 17 50 Te 0.63030388024993 0.08271179210278 0.41406171631394 127.600 > 17 51 Te 0.63030388024993 0.08271179210278 0.74739504964727 127.600 > 17 52 Te 0.36969611975007 0.91728820789722 0.08072838298060 127.600 > 18 53 Te 0.36969611975007 0.91728820789722 0.41406171631394 127.600 > 18 54 Te 0.36969611975007 0.91728820789722 0.74739504964727 127.600 > 18 55 Te 0.63030388024993 0.91728820789722 0.25260495035273 127.600 > 19 56 Te 0.63030388024993 0.91728820789722 0.58593828368606 127.600 > 19 57 Te 0.63030388024993 0.91728820789722 0.91927161701940 127.600 > 19 58 Te 0.36969611975007 0.08271179210278 0.25260495035273 127.600 > 20 59 Te 0.36969611975007 0.08271179210278 0.58593828368606 127.600 > 20 60 Te 0.36969611975007 0.08271179210278 0.91927161701940 127.600 > 20 61 Te 0.86969611975007 0.41728820789722 0.25260495035273 127.600 > 21 62 Te 0.86969611975007 0.41728820789722 0.58593828368606 127.600 > 21 63 Te 0.86969611975007 0.41728820789722 0.91927161701940 127.600 > 21 64 Te 0.13030388024993 0.58271179210278 0.25260495035273 127.600 > 22 65 Te 0.13030388024993 0.58271179210278 0.58593828368606 127.600 > 22 66 Te 0.13030388024993 0.58271179210278 0.91927161701940 127.600 > 22 67 Te 0.86969611975007 0.58271179210278 0.08072838298060 127.600 > 23 68 Te 0.86969611975007 0.58271179210278 0.41406171631394 127.600 > 23 69 Te 0.86969611975007 0.58271179210278 0.74739504964727 127.600 > 23 70 Te 0.13030388024993 0.41728820789722 0.08072838298060 127.600 > 24 71 Te 0.13030388024993 0.41728820789722 0.41406171631394 127.600 > 24 72 Te 0.13030388024993 0.41728820789722 0.74739504964727 127.600 > 24 *73 O 0.69679276067453 0.43852703467135 0.24131346663794 15.999 > 25 74 O 0.69679276067453 0.43852703467135 0.57464679997128 15.999 > 25 75 O 0.69679276067453 0.43852703467135 0.90798013330461 15.999 > 25 76 O 0.30320723932547 0.56147296532865 0.24131346663794 15.999 > 26 77 O 0.30320723932547 0.56147296532865 0.57464679997128 15.999 > 26 78 O 0.30320723932547 0.56147296532865 0.90798013330461 15.999 > 26 79 O 0.69679276067453 0.56147296532865 0.09201986669539 15.999 > 27 80 O 0.69679276067453 0.56147296532865 0.42535320002872 15.999 > 27 81 O 0.69679276067453 0.56147296532865 0.75868653336205 15.999 > 27 82 O 0.30320723932547 0.43852703467135 0.09201986669539 15.999 > 28 83 O 0.30320723932547 0.43852703467135 0.42535320002872 15.999 > 28 84 O 0.30320723932547 0.43852703467135 0.75868653336205 15.999 > 28 85 O 0.80320723932547 0.06147296532865 0.09201986669539 15.999 > 29 86 O 0.80320723932547 0.06147296532865 0.42535320002872 15.999 > 29 87 O 0.80320723932547 0.06147296532865 0.75868653336205 15.999 > 29 88 O 0.19679276067453 0.93852703467135 0.09201986669539 15.999 > 30 89 O 0.19679276067453 0.93852703467135 0.42535320002872 15.999 > 30 90 O 0.19679276067453 0.93852703467135 0.75868653336205 15.999 > 30 91 O 0.80320723932547 0.93852703467135 0.24131346663794 15.999 > 31 92 O 0.80320723932547 0.93852703467135 0.57464679997128 15.999 > 31 93 O 0.80320723932547 0.93852703467135 0.90798013330461 15.999 > 31 94 O 0.19679276067453 0.06147296532865 0.24131346663794 15.999 > 32 95 O 0.19679276067453 0.06147296532865 0.57464679997128 15.999 > 32 96 O 0.19679276067453 0.06147296532865 0.90798013330461 15.999 > 32 *97 O 0.86099062644875 0.30421630178291 0.23096198298033 15.999 > 33 98 O 0.86099062644875 0.30421630178291 0.56429531631366 15.999 > 33 99 O 0.86099062644875 0.30421630178291 0.89762864964700 15.999 > 33 100 O 0.13900937355125 0.69578369821709 0.23096198298033 15.999 > 34 101 O 0.13900937355125 0.69578369821709 0.56429531631366 15.999 > 34 102 O 0.13900937355125 0.69578369821709 0.89762864964700 15.999 > 34 103 O 0.86099062644875 0.69578369821709 0.10237135035300 15.999 > 35 104 O 0.86099062644875 0.69578369821709 0.43570468368634 15.999 > 35 105 O 0.86099062644875 0.69578369821709 0.76903801701967 15.999 > 35 106 O 0.13900937355125 0.30421630178291 0.10237135035300 15.999 > 36 107 O 0.13900937355125 0.30421630178291 0.43570468368634 15.999 > 36 108 O 0.13900937355125 0.30421630178291 0.76903801701967 15.999 > 36 109 O 0.63900937355125 0.19578369821709 0.10237135035300 15.999 > 37 110 O 0.63900937355125 0.19578369821709 0.43570468368634 15.999 > 37 111 O 0.63900937355125 0.19578369821709 0.76903801701967 15.999 > 37 112 O 0.36099062644875 0.80421630178291 0.10237135035300 15.999 > 38 113 O 0.36099062644875 0.80421630178291 0.43570468368634 15.999 > 38 114 O 0.36099062644875 0.80421630178291 0.76903801701967 15.999 > 38 115 O 0.63900937355125 0.80421630178291 0.23096198298033 15.999 > 39 116 O 0.63900937355125 0.80421630178291 0.56429531631366 15.999 > 39 117 O 0.63900937355125 0.80421630178291 0.89762864964700 15.999 > 39 118 O 0.36099062644875 0.19578369821709 0.23096198298033 15.999 > 40 119 O 0.36099062644875 0.19578369821709 0.56429531631366 15.999 > 40 120 O 0.36099062644875 0.19578369821709 0.89762864964700 15.999 > 40 *121 O 0.86862970109561 0.41142201945883 0.04213183893385 15.999 > 41 122 O 0.86862970109561 0.41142201945883 0.37546517226718 15.999 > 41 123 O 0.86862970109561 0.41142201945883 0.70879850560051 15.999 > 41 124 O 0.13137029890439 0.58857798054117 0.04213183893385 15.999 > 42 125 O 0.13137029890439 0.58857798054117 0.37546517226718 15.999 > 42 126 O 0.13137029890439 0.58857798054117 0.70879850560051 15.999 > 42 127 O 0.86862970109561 0.58857798054117 0.29120149439949 15.999 > 43 128 O 0.86862970109561 0.58857798054117 0.62453482773282 15.999 > 43 129 O 0.86862970109561 0.58857798054117 0.95786816106615 15.999 > 43 130 O 0.13137029890439 0.41142201945883 0.29120149439949 15.999 > 44 131 O 0.13137029890439 0.41142201945883 0.62453482773282 15.999 > 44 132 O 0.13137029890439 0.41142201945883 0.95786816106615 15.999 > 44 133 O 0.63137029890439 0.08857798054117 0.29120149439949 15.999 > 45 134 O 0.63137029890439 0.08857798054117 0.62453482773282 15.999 > 45 135 O 0.63137029890439 0.08857798054117 0.95786816106615 15.999 > 45 136 O 0.36862970109561 0.91142201945883 0.29120149439949 15.999 > 46 137 O 0.36862970109561 0.91142201945883 0.62453482773282 15.999 > 46 138 O 0.36862970109561 0.91142201945883 0.95786816106615 15.999 > 46 139 O 0.63137029890439 0.91142201945883 0.04213183893385 15.999 > 47 140 O 0.63137029890439 0.91142201945883 0.37546517226718 15.999 > 47 141 O 0.63137029890439 0.91142201945883 0.70879850560051 15.999 > 47 142 O 0.36862970109561 0.08857798054117 0.04213183893385 15.999 > 48 143 O 0.36862970109561 0.08857798054117 0.37546517226718 15.999 > 48 144 O 0.36862970109561 0.08857798054117 0.70879850560051 15.999 > 48 ---------------------------------------------------------------------------- NAC parameters were read from "phonopy_mlp_eval_fc2_dataset.yaml.xz". --------------------------- Dielectric constant ---------------------------- 6.4428850 0.0000000 0.0000000 0.0000000 6.4262406 0.0000000 0.0000000 0.0000000 6.4832307 -------------------------- Born effective charges -------------------------- 1 Tl 1.8891650 0.7081148 0.0335710 0.6079351 1.6495615 0.1706860 -0.0952510 0.1624702 2.2528222 2 Tl 1.8891650 0.7081148 -0.0335710 0.6079351 1.6495615 -0.1706860 0.0952510 -0.1624702 2.2528222 3 Tl 1.8891650 -0.7081148 -0.0335710 -0.6079351 1.6495615 0.1706860 0.0952510 0.1624702 2.2528222 4 Tl 1.8891650 -0.7081148 0.0335710 -0.6079351 1.6495615 -0.1706860 -0.0952510 -0.1624702 2.2528222 5 Tl 1.8891650 0.7081148 0.0335710 0.6079351 1.6495615 0.1706860 -0.0952510 0.1624702 2.2528222 6 Tl 1.8891650 0.7081148 -0.0335710 0.6079351 1.6495615 -0.1706860 0.0952510 -0.1624702 2.2528222 7 Tl 1.8891650 -0.7081148 -0.0335710 -0.6079351 1.6495615 0.1706860 0.0952510 0.1624702 2.2528222 8 Tl 1.8891650 -0.7081148 0.0335710 -0.6079351 1.6495615 -0.1706860 -0.0952510 -0.1624702 2.2528222 9 Tl 1.7726844 0.2857518 -0.1639815 0.4541404 2.1455725 0.2443456 -0.1067285 0.0642650 2.0130486 10 Tl 1.7726844 0.2857518 0.1639815 0.4541404 2.1455725 -0.2443456 0.1067285 -0.0642650 2.0130486 11 Tl 1.7726844 -0.2857518 0.1639815 -0.4541404 2.1455725 0.2443456 0.1067285 0.0642650 2.0130486 12 Tl 1.7726844 -0.2857518 -0.1639815 -0.4541404 2.1455725 -0.2443456 -0.1067285 -0.0642650 2.0130486 13 Tl 1.7726844 0.2857518 -0.1639815 0.4541404 2.1455725 0.2443456 -0.1067285 0.0642650 2.0130486 14 Tl 1.7726844 0.2857518 0.1639815 0.4541404 2.1455725 -0.2443456 0.1067285 -0.0642650 2.0130486 15 Tl 1.7726844 -0.2857518 0.1639815 -0.4541404 2.1455725 0.2443456 0.1067285 0.0642650 2.0130486 16 Tl 1.7726844 -0.2857518 -0.1639815 -0.4541404 2.1455725 -0.2443456 -0.1067285 -0.0642650 2.0130486 17 Te 3.6760478 -0.5540944 0.4047072 -0.6993975 3.8460697 0.4281108 0.7239183 0.6990913 2.9901892 18 Te 3.6760478 -0.5540944 -0.4047072 -0.6993975 3.8460697 -0.4281108 -0.7239183 -0.6990913 2.9901892 19 Te 3.6760478 0.5540944 -0.4047072 0.6993975 3.8460697 0.4281108 -0.7239183 0.6990913 2.9901892 20 Te 3.6760478 0.5540944 0.4047072 0.6993975 3.8460697 -0.4281108 0.7239183 -0.6990913 2.9901892 21 Te 3.6760478 -0.5540944 0.4047072 -0.6993975 3.8460697 0.4281108 0.7239183 0.6990913 2.9901892 22 Te 3.6760478 -0.5540944 -0.4047072 -0.6993975 3.8460697 -0.4281108 -0.7239183 -0.6990913 2.9901892 23 Te 3.6760478 0.5540944 -0.4047072 0.6993975 3.8460697 0.4281108 -0.7239183 0.6990913 2.9901892 24 Te 3.6760478 0.5540944 0.4047072 0.6993975 3.8460697 -0.4281108 0.7239183 -0.6990913 2.9901892 25 O -3.0149389 0.4669089 -0.1810763 1.0399988 -2.1898459 -0.0216392 -0.5668635 -0.0310124 -2.2256912 26 O -3.0149389 0.4669089 0.1810763 1.0399988 -2.1898459 0.0216392 0.5668635 0.0310124 -2.2256912 27 O -3.0149389 -0.4669089 0.1810763 -1.0399988 -2.1898459 -0.0216392 0.5668635 -0.0310124 -2.2256912 28 O -3.0149389 -0.4669089 -0.1810763 -1.0399988 -2.1898459 0.0216392 -0.5668635 0.0310124 -2.2256912 29 O -3.0149389 0.4669089 -0.1810763 1.0399988 -2.1898459 -0.0216392 -0.5668635 -0.0310124 -2.2256912 30 O -3.0149389 0.4669089 0.1810763 1.0399988 -2.1898459 0.0216392 0.5668635 0.0310124 -2.2256912 31 O -3.0149389 -0.4669089 0.1810763 -1.0399988 -2.1898459 -0.0216392 0.5668635 -0.0310124 -2.2256912 32 O -3.0149389 -0.4669089 -0.1810763 -1.0399988 -2.1898459 0.0216392 -0.5668635 0.0310124 -2.2256912 33 O -1.8838588 0.4094969 0.1645768 -0.0666063 -3.2678345 -0.4709953 -0.0178378 -0.9020368 -2.1443549 34 O -1.8838588 0.4094969 -0.1645768 -0.0666063 -3.2678345 0.4709953 0.0178378 0.9020368 -2.1443549 35 O -1.8838588 -0.4094969 -0.1645768 0.0666063 -3.2678345 -0.4709953 0.0178378 -0.9020368 -2.1443549 36 O -1.8838588 -0.4094969 0.1645768 0.0666063 -3.2678345 0.4709953 -0.0178378 0.9020368 -2.1443549 37 O -1.8838588 0.4094969 0.1645768 -0.0666063 -3.2678345 -0.4709953 -0.0178378 -0.9020368 -2.1443549 38 O -1.8838588 0.4094969 -0.1645768 -0.0666063 -3.2678345 0.4709953 0.0178378 0.9020368 -2.1443549 39 O -1.8838588 -0.4094969 -0.1645768 0.0666063 -3.2678345 -0.4709953 0.0178378 -0.9020368 -2.1443549 40 O -1.8838588 -0.4094969 0.1645768 0.0666063 -3.2678345 0.4709953 -0.0178378 0.9020368 -2.1443549 41 O -2.4390995 0.1618498 -0.1739646 0.0367616 -2.1835233 -0.2531227 0.0962540 0.0769491 -2.8860138 42 O -2.4390995 0.1618498 0.1739646 0.0367616 -2.1835233 0.2531227 -0.0962540 -0.0769491 -2.8860138 43 O -2.4390995 -0.1618498 0.1739646 -0.0367616 -2.1835233 -0.2531227 -0.0962540 0.0769491 -2.8860138 44 O -2.4390995 -0.1618498 -0.1739646 -0.0367616 -2.1835233 0.2531227 0.0962540 -0.0769491 -2.8860138 45 O -2.4390995 0.1618498 -0.1739646 0.0367616 -2.1835233 -0.2531227 0.0962540 0.0769491 -2.8860138 46 O -2.4390995 0.1618498 0.1739646 0.0367616 -2.1835233 0.2531227 -0.0962540 -0.0769491 -2.8860138 47 O -2.4390995 -0.1618498 0.1739646 -0.0367616 -2.1835233 -0.2531227 -0.0962540 0.0769491 -2.8860138 48 O -2.4390995 -0.1618498 -0.1739646 -0.0367616 -2.1835233 0.2531227 0.0962540 -0.0769491 -2.8860138 ---------------------------------------------------------------------------- Displacement-force dataset was read from "phonopy_mlp_eval_fc2_dataset.yaml.xz". -------------------------------- Symfc start ------------------------------- Symfc version 1.5.4 (https://github.com/symfc/symfc) Citation: A. Seko and A. Togo, Phys. Rev. B, 110, 214302 (2024) Computing [2] order force constants. Permutation basis: 432/432 Permutation basis: 31464/31464 Construct permutation basis matrix. Finding block diagonal structure in projector. Using scipy connected_components. Rank of projector: 4032 Number of blocks in projector: 4032 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: 864 Use submatrix version of eigh solver. (1) Block: 500 / 864 (2) Block: 250 / 500 (2) 238 eigenvectors found. (2) Block: 500 / 500 (2) 240 eigenvectors found. (2) Complementary block size: 22 (2) Compute compressed projector. (2) Use standard solver. (2) 10 eigenvectors found. (1) 488 eigenvectors found. (1) Block: 864 / 864 (1) 352 eigenvectors found. (1) Complementary block size: 24 (1) Compute compressed projector. (1) Use standard solver. (1) 12 eigenvectors found. --- Eigsh_solver_block: 2 / 6 --- Block_size: 864 Use submatrix version of eigh solver. (1) Block: 500 / 864 (2) Block: 250 / 500 (2) 238 eigenvectors found. (2) Block: 500 / 500 (2) 238 eigenvectors found. (2) Complementary block size: 24 (2) Compute compressed projector. (2) Use standard solver. (2) 12 eigenvectors found. (1) 488 eigenvectors found. (1) Block: 864 / 864 (1) 353 eigenvectors found. (1) Complementary block size: 23 (1) Compute compressed projector. (1) Use standard solver. (1) 11 eigenvectors found. --- Eigsh_solver_block: 3 / 6 --- Block_size: 864 Use submatrix version of eigh solver. (1) Block: 500 / 864 (2) Block: 250 / 500 (2) 238 eigenvectors found. (2) Block: 500 / 500 (2) 238 eigenvectors found. (2) Complementary block size: 24 (2) Compute compressed projector. (2) Use standard solver. (2) 12 eigenvectors found. (1) 488 eigenvectors found. (1) Block: 864 / 864 (1) 352 eigenvectors found. (1) Complementary block size: 24 (1) Compute compressed projector. (1) Use standard solver. (1) 12 eigenvectors found. --- Eigsh_solver_block: 4 / 6 --- Block_size: 480 Use standard eigh solver. --- Eigsh_solver_block: 5 / 6 --- Block_size: 480 Use standard eigh solver. --- Eigsh_solver_block: 6 / 6 --- Block_size: 480 Use standard eigh solver. Tree of FC basis block matrices: - (4032, 3978), data: False |-- (480, 474), data: True |-- (480, 474), data: True |-- (480, 474), data: True |-- (864, 852), data: False |-- (864, 12), data: (864, 24) @ (24, 12) |-- (364, 352), data: True |-- (500, 488), data: False |-- (500, 12), data: (500, 24) @ (24, 12) |-- (250, 238), data: True |-- (250, 238), data: True |-- (864, 852), data: False |-- (864, 11), data: (864, 23) @ (23, 11) |-- (364, 353), data: True |-- (500, 488), data: False |-- (500, 12), data: (500, 24) @ (24, 12) |-- (250, 238), data: True |-- (250, 238), data: True |-- (864, 852), data: False |-- (864, 12), data: (864, 24) @ (24, 12) |-- (364, 352), data: True |-- (500, 488), data: False |-- (500, 10), data: (500, 22) @ (22, 10) |-- (250, 240), data: True |-- (250, 238), data: True ----- Solver_atoms: 1 -- 144 / 144 Time (Solver_compr_matrix_reshape): 0.004 Solver_block: 100 / 720 - Time: 1.507 Solver_block: 200 / 720 - Time: 1.291 Solver_block: 300 / 720 - Time: 1.294 Solver_block: 400 / 720 - Time: 1.288 Solver_block: 500 / 720 - Time: 1.308 Solver_block: 600 / 720 - Time: 1.300 Solver_block: 700 / 720 - Time: 1.299 Solver_block: 720 / 720 - Time: 0.389 Solver: Calculate X.T @ X and X.T @ y (disp @ compr @ eigvecs).T @ (disp @ compr @ eigvecs): 9.975 --------------------------------- Symfc end -------------------------------- Max drift of force constants: 0.00000000 (yy) 0.00000000 (yy) Permutation basis: 432/432 Permutation basis: 31464/31464 Construct permutation basis matrix. Finding block diagonal structure in projector. Using scipy connected_components. Rank of projector: 4032 Number of blocks in projector: 4032 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: 864 Use submatrix version of eigh solver. (1) Block: 500 / 864 (2) Block: 250 / 500 (2) 238 eigenvectors found. (2) Block: 500 / 500 (2) 240 eigenvectors found. (2) Complementary block size: 22 (2) Compute compressed projector. (2) Use standard solver. (2) 10 eigenvectors found. (1) 488 eigenvectors found. (1) Block: 864 / 864 (1) 352 eigenvectors found. (1) Complementary block size: 24 (1) Compute compressed projector. (1) Use standard solver. (1) 12 eigenvectors found. --- Eigsh_solver_block: 2 / 6 --- Block_size: 864 Use submatrix version of eigh solver. (1) Block: 500 / 864 (2) Block: 250 / 500 (2) 238 eigenvectors found. (2) Block: 500 / 500 (2) 238 eigenvectors found. (2) Complementary block size: 24 (2) Compute compressed projector. (2) Use standard solver. (2) 12 eigenvectors found. (1) 488 eigenvectors found. (1) Block: 864 / 864 (1) 353 eigenvectors found. (1) Complementary block size: 23 (1) Compute compressed projector. (1) Use standard solver. (1) 11 eigenvectors found. --- Eigsh_solver_block: 3 / 6 --- Block_size: 864 Use submatrix version of eigh solver. (1) Block: 500 / 864 (2) Block: 250 / 500 (2) 238 eigenvectors found. (2) Block: 500 / 500 (2) 238 eigenvectors found. (2) Complementary block size: 24 (2) Compute compressed projector. (2) Use standard solver. (2) 12 eigenvectors found. (1) 488 eigenvectors found. (1) Block: 864 / 864 (1) 352 eigenvectors found. (1) Complementary block size: 24 (1) Compute compressed projector. (1) Use standard solver. (1) 12 eigenvectors found. --- Eigsh_solver_block: 4 / 6 --- Block_size: 480 Use standard eigh solver. --- Eigsh_solver_block: 5 / 6 --- Block_size: 480 Use standard eigh solver. --- Eigsh_solver_block: 6 / 6 --- Block_size: 480 Use standard eigh solver. Tree of FC basis block matrices: - (4032, 3978), data: False |-- (480, 474), data: True |-- (480, 474), data: True |-- (480, 474), data: True |-- (864, 852), data: False |-- (864, 12), data: (864, 24) @ (24, 12) |-- (364, 352), data: True |-- (500, 488), data: False |-- (500, 12), data: (500, 24) @ (24, 12) |-- (250, 238), data: True |-- (250, 238), data: True |-- (864, 852), data: False |-- (864, 11), data: (864, 23) @ (23, 11) |-- (364, 353), data: True |-- (500, 488), data: False |-- (500, 12), data: (500, 24) @ (24, 12) |-- (250, 238), data: True |-- (250, 238), data: True |-- (864, 852), data: False |-- (864, 12), data: (864, 24) @ (24, 12) |-- (364, 352), data: True |-- (500, 488), data: False |-- (500, 10), data: (500, 22) @ (22, 10) |-- (250, 240), data: True |-- (250, 238), data: True Max drift after symmetrization by symfc projector: 0.00000000 (yy) 0.00000000 (yy) Force constants are written into "force_constants.hdf5". ---------------------------------------------------------------------------- One of the following run modes may be specified for phonon calculations. - Mesh sampling (MESH, --mesh) - Q-points (QPOINTS, --qpoints) - Band structure (BAND, --band) - Animation (ANIME, --anime) - Modulation (MODULATION, --modulation) - Characters of Irreps (IRREPS, --irreps) - Create displacements (CREATE_DISPLACEMENTS, -d) ---------------------------------------------------------------------------- Summary of calculation was written in "phonopy.yaml". -------------------------[time 2026-01-08 10:42:38]------------------------- _ ___ _ __ __| | / _ \ '_ \ / _` | | __/ | | | (_| | \___|_| |_|\__,_| ---------------------------- ------ calculate fc3 ------- ---------------------------- _ _____ _ __ | |__ ___ _ __ ___|___ / _ __ _ _ | '_ \| '_ \ / _ \| '_ \ / _ \ |_ \| '_ \| | | | | |_) | | | | (_) | | | | (_) |__) | |_) | |_| | | .__/|_| |_|\___/|_| |_|\___/____/| .__/ \__, | |_| |_| |___/ 3.23.0 -------------------------[time 2026-01-08 10:42:38]------------------------- Compiled with OpenMP support (max 128 threads). Running in phono3py.load mode. Python version 3.14.2 Spglib version 2.6.1 ----------------------------- General settings ----------------------------- Run mode: force constants HDF5 data compression filter: gzip Crystal structure was read from "phono3py_mlp_eval_fc3_disp.yaml.xz". Supercell (dim): [1 1 3] Primitive matrix: [1. 0. 0.] [0. 1. 0.] [0. 0. 1.] Spacegroup: Pban (50) ------------------------------ primitive cell ------------------------------ Lattice vectors: a 10.806062470000001 0.000000000000000 0.000000000000000 b 0.000000000000000 16.479695209999999 0.000000000000000 c 0.000000000000000 0.000000000000000 5.174648450000000 Atomic positions (fractional): 1 Tl 0.62882158694244 0.41706756944291 0.24566767381034 204.383 2 Tl 0.37117841305756 0.58293243055709 0.24566767381034 204.383 3 Tl 0.62882158694244 0.58293243055709 0.75433232618966 204.383 4 Tl 0.37117841305756 0.41706756944291 0.75433232618966 204.383 5 Tl 0.87117841305756 0.08293243055709 0.75433232618966 204.383 6 Tl 0.12882158694244 0.91706756944291 0.75433232618966 204.383 7 Tl 0.87117841305756 0.91706756944291 0.24566767381034 204.383 8 Tl 0.12882158694244 0.08293243055709 0.24566767381034 204.383 9 Tl 0.61418237222241 0.25459604585194 0.76208194859450 204.383 10 Tl 0.38581762777759 0.74540395414806 0.76208194859450 204.383 11 Tl 0.61418237222241 0.74540395414806 0.23791805140550 204.383 12 Tl 0.38581762777759 0.25459604585194 0.23791805140550 204.383 13 Tl 0.88581762777759 0.24540395414806 0.23791805140550 204.383 14 Tl 0.11418237222241 0.75459604585194 0.23791805140550 204.383 15 Tl 0.88581762777759 0.75459604585194 0.76208194859450 204.383 16 Tl 0.11418237222241 0.24540395414806 0.76208194859450 204.383 17 Te 0.63030388024993 0.08271179210278 0.24218514894181 127.600 18 Te 0.36969611975007 0.91728820789722 0.24218514894181 127.600 19 Te 0.63030388024993 0.91728820789722 0.75781485105819 127.600 20 Te 0.36969611975007 0.08271179210278 0.75781485105819 127.600 21 Te 0.86969611975007 0.41728820789722 0.75781485105819 127.600 22 Te 0.13030388024993 0.58271179210278 0.75781485105819 127.600 23 Te 0.86969611975007 0.58271179210278 0.24218514894181 127.600 24 Te 0.13030388024993 0.41728820789722 0.24218514894181 127.600 25 O 0.69679276067453 0.43852703467135 0.72394039991383 15.999 26 O 0.30320723932547 0.56147296532865 0.72394039991383 15.999 27 O 0.69679276067453 0.56147296532865 0.27605960008616 15.999 28 O 0.30320723932547 0.43852703467135 0.27605960008616 15.999 29 O 0.80320723932547 0.06147296532865 0.27605960008616 15.999 30 O 0.19679276067453 0.93852703467135 0.27605960008616 15.999 31 O 0.80320723932547 0.93852703467135 0.72394039991383 15.999 32 O 0.19679276067453 0.06147296532865 0.72394039991383 15.999 33 O 0.86099062644875 0.30421630178291 0.69288594894099 15.999 34 O 0.13900937355125 0.69578369821709 0.69288594894099 15.999 35 O 0.86099062644875 0.69578369821709 0.30711405105901 15.999 36 O 0.13900937355125 0.30421630178291 0.30711405105901 15.999 37 O 0.63900937355125 0.19578369821709 0.30711405105901 15.999 38 O 0.36099062644875 0.80421630178291 0.30711405105901 15.999 39 O 0.63900937355125 0.80421630178291 0.69288594894099 15.999 40 O 0.36099062644875 0.19578369821709 0.69288594894099 15.999 41 O 0.86862970109561 0.41142201945883 0.12639551680154 15.999 42 O 0.13137029890439 0.58857798054117 0.12639551680154 15.999 43 O 0.86862970109561 0.58857798054117 0.87360448319846 15.999 44 O 0.13137029890439 0.41142201945883 0.87360448319846 15.999 45 O 0.63137029890439 0.08857798054117 0.87360448319846 15.999 46 O 0.36862970109561 0.91142201945883 0.87360448319846 15.999 47 O 0.63137029890439 0.91142201945883 0.12639551680154 15.999 48 O 0.36862970109561 0.08857798054117 0.12639551680154 15.999 -------------------------------- supercell --------------------------------- Lattice vectors: a 10.806062470000001 0.000000000000000 0.000000000000000 b 0.000000000000000 16.479695209999999 0.000000000000000 c 0.000000000000000 0.000000000000000 15.523945350000002 Atomic positions (fractional): 1 Tl 0.62882158694244 0.41706756944291 0.08188922460345 204.383 > 1 2 Tl 0.62882158694244 0.41706756944291 0.41522255793678 204.383 > 1 3 Tl 0.62882158694244 0.41706756944291 0.74855589127011 204.383 > 1 4 Tl 0.37117841305756 0.58293243055709 0.08188922460345 204.383 > 4 5 Tl 0.37117841305756 0.58293243055709 0.41522255793678 204.383 > 4 6 Tl 0.37117841305756 0.58293243055709 0.74855589127011 204.383 > 4 7 Tl 0.62882158694244 0.58293243055709 0.25144410872989 204.383 > 7 8 Tl 0.62882158694244 0.58293243055709 0.58477744206322 204.383 > 7 9 Tl 0.62882158694244 0.58293243055709 0.91811077539655 204.383 > 7 10 Tl 0.37117841305756 0.41706756944291 0.25144410872989 204.383 > 10 11 Tl 0.37117841305756 0.41706756944291 0.58477744206322 204.383 > 10 12 Tl 0.37117841305756 0.41706756944291 0.91811077539655 204.383 > 10 13 Tl 0.87117841305756 0.08293243055709 0.25144410872989 204.383 > 13 14 Tl 0.87117841305756 0.08293243055709 0.58477744206322 204.383 > 13 15 Tl 0.87117841305756 0.08293243055709 0.91811077539655 204.383 > 13 16 Tl 0.12882158694244 0.91706756944291 0.25144410872989 204.383 > 16 17 Tl 0.12882158694244 0.91706756944291 0.58477744206322 204.383 > 16 18 Tl 0.12882158694244 0.91706756944291 0.91811077539655 204.383 > 16 19 Tl 0.87117841305756 0.91706756944291 0.08188922460345 204.383 > 19 20 Tl 0.87117841305756 0.91706756944291 0.41522255793678 204.383 > 19 21 Tl 0.87117841305756 0.91706756944291 0.74855589127011 204.383 > 19 22 Tl 0.12882158694244 0.08293243055709 0.08188922460345 204.383 > 22 23 Tl 0.12882158694244 0.08293243055709 0.41522255793678 204.383 > 22 24 Tl 0.12882158694244 0.08293243055709 0.74855589127011 204.383 > 22 25 Tl 0.61418237222241 0.25459604585194 0.25402731619817 204.383 > 25 26 Tl 0.61418237222241 0.25459604585194 0.58736064953150 204.383 > 25 27 Tl 0.61418237222241 0.25459604585194 0.92069398286483 204.383 > 25 28 Tl 0.38581762777759 0.74540395414806 0.25402731619817 204.383 > 28 29 Tl 0.38581762777759 0.74540395414806 0.58736064953150 204.383 > 28 30 Tl 0.38581762777759 0.74540395414806 0.92069398286483 204.383 > 28 31 Tl 0.61418237222241 0.74540395414806 0.07930601713517 204.383 > 31 32 Tl 0.61418237222241 0.74540395414806 0.41263935046850 204.383 > 31 33 Tl 0.61418237222241 0.74540395414806 0.74597268380183 204.383 > 31 34 Tl 0.38581762777759 0.25459604585194 0.07930601713517 204.383 > 34 35 Tl 0.38581762777759 0.25459604585194 0.41263935046850 204.383 > 34 36 Tl 0.38581762777759 0.25459604585194 0.74597268380183 204.383 > 34 37 Tl 0.88581762777759 0.24540395414806 0.07930601713517 204.383 > 37 38 Tl 0.88581762777759 0.24540395414806 0.41263935046850 204.383 > 37 39 Tl 0.88581762777759 0.24540395414806 0.74597268380183 204.383 > 37 40 Tl 0.11418237222241 0.75459604585194 0.07930601713517 204.383 > 40 41 Tl 0.11418237222241 0.75459604585194 0.41263935046850 204.383 > 40 42 Tl 0.11418237222241 0.75459604585194 0.74597268380183 204.383 > 40 43 Tl 0.88581762777759 0.75459604585194 0.25402731619817 204.383 > 43 44 Tl 0.88581762777759 0.75459604585194 0.58736064953150 204.383 > 43 45 Tl 0.88581762777759 0.75459604585194 0.92069398286483 204.383 > 43 46 Tl 0.11418237222241 0.24540395414806 0.25402731619817 204.383 > 46 47 Tl 0.11418237222241 0.24540395414806 0.58736064953150 204.383 > 46 48 Tl 0.11418237222241 0.24540395414806 0.92069398286483 204.383 > 46 49 Te 0.63030388024993 0.08271179210278 0.08072838298060 127.600 > 49 50 Te 0.63030388024993 0.08271179210278 0.41406171631394 127.600 > 49 51 Te 0.63030388024993 0.08271179210278 0.74739504964727 127.600 > 49 52 Te 0.36969611975007 0.91728820789722 0.08072838298060 127.600 > 52 53 Te 0.36969611975007 0.91728820789722 0.41406171631394 127.600 > 52 54 Te 0.36969611975007 0.91728820789722 0.74739504964727 127.600 > 52 55 Te 0.63030388024993 0.91728820789722 0.25260495035273 127.600 > 55 56 Te 0.63030388024993 0.91728820789722 0.58593828368606 127.600 > 55 57 Te 0.63030388024993 0.91728820789722 0.91927161701940 127.600 > 55 58 Te 0.36969611975007 0.08271179210278 0.25260495035273 127.600 > 58 59 Te 0.36969611975007 0.08271179210278 0.58593828368606 127.600 > 58 60 Te 0.36969611975007 0.08271179210278 0.91927161701940 127.600 > 58 61 Te 0.86969611975007 0.41728820789722 0.25260495035273 127.600 > 61 62 Te 0.86969611975007 0.41728820789722 0.58593828368606 127.600 > 61 63 Te 0.86969611975007 0.41728820789722 0.91927161701940 127.600 > 61 64 Te 0.13030388024993 0.58271179210278 0.25260495035273 127.600 > 64 65 Te 0.13030388024993 0.58271179210278 0.58593828368606 127.600 > 64 66 Te 0.13030388024993 0.58271179210278 0.91927161701940 127.600 > 64 67 Te 0.86969611975007 0.58271179210278 0.08072838298060 127.600 > 67 68 Te 0.86969611975007 0.58271179210278 0.41406171631394 127.600 > 67 69 Te 0.86969611975007 0.58271179210278 0.74739504964727 127.600 > 67 70 Te 0.13030388024993 0.41728820789722 0.08072838298060 127.600 > 70 71 Te 0.13030388024993 0.41728820789722 0.41406171631394 127.600 > 70 72 Te 0.13030388024993 0.41728820789722 0.74739504964727 127.600 > 70 73 O 0.69679276067453 0.43852703467135 0.24131346663794 15.999 > 73 74 O 0.69679276067453 0.43852703467135 0.57464679997128 15.999 > 73 75 O 0.69679276067453 0.43852703467135 0.90798013330461 15.999 > 73 76 O 0.30320723932547 0.56147296532865 0.24131346663794 15.999 > 76 77 O 0.30320723932547 0.56147296532865 0.57464679997128 15.999 > 76 78 O 0.30320723932547 0.56147296532865 0.90798013330461 15.999 > 76 79 O 0.69679276067453 0.56147296532865 0.09201986669539 15.999 > 79 80 O 0.69679276067453 0.56147296532865 0.42535320002872 15.999 > 79 81 O 0.69679276067453 0.56147296532865 0.75868653336205 15.999 > 79 82 O 0.30320723932547 0.43852703467135 0.09201986669539 15.999 > 82 83 O 0.30320723932547 0.43852703467135 0.42535320002872 15.999 > 82 84 O 0.30320723932547 0.43852703467135 0.75868653336205 15.999 > 82 85 O 0.80320723932547 0.06147296532865 0.09201986669539 15.999 > 85 86 O 0.80320723932547 0.06147296532865 0.42535320002872 15.999 > 85 87 O 0.80320723932547 0.06147296532865 0.75868653336205 15.999 > 85 88 O 0.19679276067453 0.93852703467135 0.09201986669539 15.999 > 88 89 O 0.19679276067453 0.93852703467135 0.42535320002872 15.999 > 88 90 O 0.19679276067453 0.93852703467135 0.75868653336205 15.999 > 88 91 O 0.80320723932547 0.93852703467135 0.24131346663794 15.999 > 91 92 O 0.80320723932547 0.93852703467135 0.57464679997128 15.999 > 91 93 O 0.80320723932547 0.93852703467135 0.90798013330461 15.999 > 91 94 O 0.19679276067453 0.06147296532865 0.24131346663794 15.999 > 94 95 O 0.19679276067453 0.06147296532865 0.57464679997128 15.999 > 94 96 O 0.19679276067453 0.06147296532865 0.90798013330461 15.999 > 94 97 O 0.86099062644875 0.30421630178291 0.23096198298033 15.999 > 97 98 O 0.86099062644875 0.30421630178291 0.56429531631366 15.999 > 97 99 O 0.86099062644875 0.30421630178291 0.89762864964700 15.999 > 97 100 O 0.13900937355125 0.69578369821709 0.23096198298033 15.999 > 100 101 O 0.13900937355125 0.69578369821709 0.56429531631366 15.999 > 100 102 O 0.13900937355125 0.69578369821709 0.89762864964700 15.999 > 100 103 O 0.86099062644875 0.69578369821709 0.10237135035300 15.999 > 103 104 O 0.86099062644875 0.69578369821709 0.43570468368634 15.999 > 103 105 O 0.86099062644875 0.69578369821709 0.76903801701967 15.999 > 103 106 O 0.13900937355125 0.30421630178291 0.10237135035300 15.999 > 106 107 O 0.13900937355125 0.30421630178291 0.43570468368634 15.999 > 106 108 O 0.13900937355125 0.30421630178291 0.76903801701967 15.999 > 106 109 O 0.63900937355125 0.19578369821709 0.10237135035300 15.999 > 109 110 O 0.63900937355125 0.19578369821709 0.43570468368634 15.999 > 109 111 O 0.63900937355125 0.19578369821709 0.76903801701967 15.999 > 109 112 O 0.36099062644875 0.80421630178291 0.10237135035300 15.999 > 112 113 O 0.36099062644875 0.80421630178291 0.43570468368634 15.999 > 112 114 O 0.36099062644875 0.80421630178291 0.76903801701967 15.999 > 112 115 O 0.63900937355125 0.80421630178291 0.23096198298033 15.999 > 115 116 O 0.63900937355125 0.80421630178291 0.56429531631366 15.999 > 115 117 O 0.63900937355125 0.80421630178291 0.89762864964700 15.999 > 115 118 O 0.36099062644875 0.19578369821709 0.23096198298033 15.999 > 118 119 O 0.36099062644875 0.19578369821709 0.56429531631366 15.999 > 118 120 O 0.36099062644875 0.19578369821709 0.89762864964700 15.999 > 118 121 O 0.86862970109561 0.41142201945883 0.04213183893385 15.999 > 121 122 O 0.86862970109561 0.41142201945883 0.37546517226718 15.999 > 121 123 O 0.86862970109561 0.41142201945883 0.70879850560051 15.999 > 121 124 O 0.13137029890439 0.58857798054117 0.04213183893385 15.999 > 124 125 O 0.13137029890439 0.58857798054117 0.37546517226718 15.999 > 124 126 O 0.13137029890439 0.58857798054117 0.70879850560051 15.999 > 124 127 O 0.86862970109561 0.58857798054117 0.29120149439949 15.999 > 127 128 O 0.86862970109561 0.58857798054117 0.62453482773282 15.999 > 127 129 O 0.86862970109561 0.58857798054117 0.95786816106615 15.999 > 127 130 O 0.13137029890439 0.41142201945883 0.29120149439949 15.999 > 130 131 O 0.13137029890439 0.41142201945883 0.62453482773282 15.999 > 130 132 O 0.13137029890439 0.41142201945883 0.95786816106615 15.999 > 130 133 O 0.63137029890439 0.08857798054117 0.29120149439949 15.999 > 133 134 O 0.63137029890439 0.08857798054117 0.62453482773282 15.999 > 133 135 O 0.63137029890439 0.08857798054117 0.95786816106615 15.999 > 133 136 O 0.36862970109561 0.91142201945883 0.29120149439949 15.999 > 136 137 O 0.36862970109561 0.91142201945883 0.62453482773282 15.999 > 136 138 O 0.36862970109561 0.91142201945883 0.95786816106615 15.999 > 136 139 O 0.63137029890439 0.91142201945883 0.04213183893385 15.999 > 139 140 O 0.63137029890439 0.91142201945883 0.37546517226718 15.999 > 139 141 O 0.63137029890439 0.91142201945883 0.70879850560051 15.999 > 139 142 O 0.36862970109561 0.08857798054117 0.04213183893385 15.999 > 142 143 O 0.36862970109561 0.08857798054117 0.37546517226718 15.999 > 142 144 O 0.36862970109561 0.08857798054117 0.70879850560051 15.999 > 142 ---------------------------------------------------------------------------- NAC parameters were read from "phono3py_mlp_eval_fc3_disp.yaml.xz". --------------------------- Dielectric constant ---------------------------- 6.4428850 0.0000000 0.0000000 0.0000000 6.4262406 0.0000000 0.0000000 0.0000000 6.4832307 -------------------------- Born effective charges -------------------------- 1 Tl 1.8891650 0.7081148 0.0335710 0.6079351 1.6495615 0.1706860 -0.0952510 0.1624702 2.2528222 2 Tl 1.8891650 0.7081148 -0.0335710 0.6079351 1.6495615 -0.1706860 0.0952510 -0.1624702 2.2528222 3 Tl 1.8891650 -0.7081148 -0.0335710 -0.6079351 1.6495615 0.1706860 0.0952510 0.1624702 2.2528222 4 Tl 1.8891650 -0.7081148 0.0335710 -0.6079351 1.6495615 -0.1706860 -0.0952510 -0.1624702 2.2528222 5 Tl 1.8891650 0.7081148 0.0335710 0.6079351 1.6495615 0.1706860 -0.0952510 0.1624702 2.2528222 6 Tl 1.8891650 0.7081148 -0.0335710 0.6079351 1.6495615 -0.1706860 0.0952510 -0.1624702 2.2528222 7 Tl 1.8891650 -0.7081148 -0.0335710 -0.6079351 1.6495615 0.1706860 0.0952510 0.1624702 2.2528222 8 Tl 1.8891650 -0.7081148 0.0335710 -0.6079351 1.6495615 -0.1706860 -0.0952510 -0.1624702 2.2528222 9 Tl 1.7726844 0.2857518 -0.1639815 0.4541404 2.1455725 0.2443456 -0.1067285 0.0642650 2.0130486 10 Tl 1.7726844 0.2857518 0.1639815 0.4541404 2.1455725 -0.2443456 0.1067285 -0.0642650 2.0130486 11 Tl 1.7726844 -0.2857518 0.1639815 -0.4541404 2.1455725 0.2443456 0.1067285 0.0642650 2.0130486 12 Tl 1.7726844 -0.2857518 -0.1639815 -0.4541404 2.1455725 -0.2443456 -0.1067285 -0.0642650 2.0130486 13 Tl 1.7726844 0.2857518 -0.1639815 0.4541404 2.1455725 0.2443456 -0.1067285 0.0642650 2.0130486 14 Tl 1.7726844 0.2857518 0.1639815 0.4541404 2.1455725 -0.2443456 0.1067285 -0.0642650 2.0130486 15 Tl 1.7726844 -0.2857518 0.1639815 -0.4541404 2.1455725 0.2443456 0.1067285 0.0642650 2.0130486 16 Tl 1.7726844 -0.2857518 -0.1639815 -0.4541404 2.1455725 -0.2443456 -0.1067285 -0.0642650 2.0130486 17 Te 3.6760478 -0.5540944 0.4047072 -0.6993975 3.8460697 0.4281108 0.7239183 0.6990913 2.9901892 18 Te 3.6760478 -0.5540944 -0.4047072 -0.6993975 3.8460697 -0.4281108 -0.7239183 -0.6990913 2.9901892 19 Te 3.6760478 0.5540944 -0.4047072 0.6993975 3.8460697 0.4281108 -0.7239183 0.6990913 2.9901892 20 Te 3.6760478 0.5540944 0.4047072 0.6993975 3.8460697 -0.4281108 0.7239183 -0.6990913 2.9901892 21 Te 3.6760478 -0.5540944 0.4047072 -0.6993975 3.8460697 0.4281108 0.7239183 0.6990913 2.9901892 22 Te 3.6760478 -0.5540944 -0.4047072 -0.6993975 3.8460697 -0.4281108 -0.7239183 -0.6990913 2.9901892 23 Te 3.6760478 0.5540944 -0.4047072 0.6993975 3.8460697 0.4281108 -0.7239183 0.6990913 2.9901892 24 Te 3.6760478 0.5540944 0.4047072 0.6993975 3.8460697 -0.4281108 0.7239183 -0.6990913 2.9901892 25 O -3.0149389 0.4669089 -0.1810763 1.0399988 -2.1898459 -0.0216392 -0.5668635 -0.0310124 -2.2256912 26 O -3.0149389 0.4669089 0.1810763 1.0399988 -2.1898459 0.0216392 0.5668635 0.0310124 -2.2256912 27 O -3.0149389 -0.4669089 0.1810763 -1.0399988 -2.1898459 -0.0216392 0.5668635 -0.0310124 -2.2256912 28 O -3.0149389 -0.4669089 -0.1810763 -1.0399988 -2.1898459 0.0216392 -0.5668635 0.0310124 -2.2256912 29 O -3.0149389 0.4669089 -0.1810763 1.0399988 -2.1898459 -0.0216392 -0.5668635 -0.0310124 -2.2256912 30 O -3.0149389 0.4669089 0.1810763 1.0399988 -2.1898459 0.0216392 0.5668635 0.0310124 -2.2256912 31 O -3.0149389 -0.4669089 0.1810763 -1.0399988 -2.1898459 -0.0216392 0.5668635 -0.0310124 -2.2256912 32 O -3.0149389 -0.4669089 -0.1810763 -1.0399988 -2.1898459 0.0216392 -0.5668635 0.0310124 -2.2256912 33 O -1.8838588 0.4094969 0.1645768 -0.0666063 -3.2678345 -0.4709953 -0.0178378 -0.9020368 -2.1443549 34 O -1.8838588 0.4094969 -0.1645768 -0.0666063 -3.2678345 0.4709953 0.0178378 0.9020368 -2.1443549 35 O -1.8838588 -0.4094969 -0.1645768 0.0666063 -3.2678345 -0.4709953 0.0178378 -0.9020368 -2.1443549 36 O -1.8838588 -0.4094969 0.1645768 0.0666063 -3.2678345 0.4709953 -0.0178378 0.9020368 -2.1443549 37 O -1.8838588 0.4094969 0.1645768 -0.0666063 -3.2678345 -0.4709953 -0.0178378 -0.9020368 -2.1443549 38 O -1.8838588 0.4094969 -0.1645768 -0.0666063 -3.2678345 0.4709953 0.0178378 0.9020368 -2.1443549 39 O -1.8838588 -0.4094969 -0.1645768 0.0666063 -3.2678345 -0.4709953 0.0178378 -0.9020368 -2.1443549 40 O -1.8838588 -0.4094969 0.1645768 0.0666063 -3.2678345 0.4709953 -0.0178378 0.9020368 -2.1443549 41 O -2.4390995 0.1618498 -0.1739646 0.0367616 -2.1835233 -0.2531227 0.0962540 0.0769491 -2.8860138 42 O -2.4390995 0.1618498 0.1739646 0.0367616 -2.1835233 0.2531227 -0.0962540 -0.0769491 -2.8860138 43 O -2.4390995 -0.1618498 0.1739646 -0.0367616 -2.1835233 -0.2531227 -0.0962540 0.0769491 -2.8860138 44 O -2.4390995 -0.1618498 -0.1739646 -0.0367616 -2.1835233 0.2531227 0.0962540 -0.0769491 -2.8860138 45 O -2.4390995 0.1618498 -0.1739646 0.0367616 -2.1835233 -0.2531227 0.0962540 0.0769491 -2.8860138 46 O -2.4390995 0.1618498 0.1739646 0.0367616 -2.1835233 0.2531227 -0.0962540 -0.0769491 -2.8860138 47 O -2.4390995 -0.1618498 0.1739646 -0.0367616 -2.1835233 -0.2531227 -0.0962540 0.0769491 -2.8860138 48 O -2.4390995 -0.1618498 -0.1739646 -0.0367616 -2.1835233 0.2531227 0.0962540 -0.0769491 -2.8860138 ---------------------------------------------------------------------------- Sets of supercell forces were read from "FORCES_FC3.xz". Displacement dataset for fc3 was read from "phono3py_mlp_eval_fc3_disp.yaml.xz". ----------------------------- Force constants ------------------------------ Computing fc3[ 1, x, x ] using numpy.linalg.pinv. Displacements (in Angstrom): [ 0.0100 0.0000 0.0000] [-0.0100 0.0000 0.0000] [ 0.0000 0.0100 0.0000] [ 0.0000 -0.0100 0.0000] [ 0.0000 0.0000 0.0100] [ 0.0000 0.0000 -0.0100] Computing fc3[ 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] [ 0.0000 0.0000 0.0100] [ 0.0000 0.0000 -0.0100] Computing fc3[ 49, x, x ] using numpy.linalg.pinv. Displacements (in Angstrom): [ 0.0100 0.0000 0.0000] [-0.0100 0.0000 0.0000] [ 0.0000 0.0100 0.0000] [ 0.0000 -0.0100 0.0000] [ 0.0000 0.0000 0.0100] [ 0.0000 0.0000 -0.0100] Computing fc3[ 73, x, x ] using numpy.linalg.pinv. Displacements (in Angstrom): [ 0.0100 0.0000 0.0000] [-0.0100 0.0000 0.0000] [ 0.0000 0.0100 0.0000] [ 0.0000 -0.0100 0.0000] [ 0.0000 0.0000 0.0100] [ 0.0000 0.0000 -0.0100] Computing fc3[ 97, x, x ] using numpy.linalg.pinv. Displacements (in Angstrom): [ 0.0100 0.0000 0.0000] [-0.0100 0.0000 0.0000] [ 0.0000 0.0100 0.0000] [ 0.0000 -0.0100 0.0000] [ 0.0000 0.0000 0.0100] [ 0.0000 0.0000 -0.0100] Computing fc3[ 121, x, x ] using numpy.linalg.pinv. Displacements (in Angstrom): [ 0.0100 0.0000 0.0000] [-0.0100 0.0000 0.0000] [ 0.0000 0.0100 0.0000] [ 0.0000 -0.0100 0.0000] [ 0.0000 0.0000 0.0100] [ 0.0000 0.0000 -0.0100] Expanding fc3. Symmetrizing fc3 by traditional approach (N=3). Symmetrizing fc2 by traditional approach (N=3). Max drift of fc3: 0.00000000 (zzz) 0.00000000 (zzz) 0.00000000 (zzz) fc3 was written into "fc3.hdf5". Max drift of fc2: -0.00000000 (xx) -0.00000000 (xx) 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 10:43:24]------------------------- _ ___ _ __ __| | / _ \ '_ \ / _` | | __/ | | | (_| | \___|_| |_|\__,_| ---------------------------- ------ calculate LTC ------- ---------------------------- _ _____ _ __ | |__ ___ _ __ ___|___ / _ __ _ _ | '_ \| '_ \ / _ \| '_ \ / _ \ |_ \| '_ \| | | | | |_) | | | | (_) | | | | (_) |__) | |_) | |_| | | .__/|_| |_|\___/|_| |_|\___/____/| .__/ \__, | |_| |_| |___/ 3.23.0 -------------------------[time 2026-01-08 10:43:25]------------------------- Compiled with OpenMP support (max 128 threads). Running in phono3py.load mode. Python version 3.14.2 Spglib version 2.6.1 ----------------------------- General settings ----------------------------- Run mode: conductivity-RTA HDF5 data compression filter: gzip Crystal structure was read from "phono3py.yaml". Supercell (dim): [1 1 3] Primitive matrix: [1. 0. 0.] [0. 1. 0.] [0. 0. 1.] Spacegroup: Pban (50) ------------------------------ primitive cell ------------------------------ Lattice vectors: a 10.806062470000001 0.000000000000000 0.000000000000000 b 0.000000000000000 16.479695209999999 0.000000000000000 c 0.000000000000000 0.000000000000000 5.174648450000000 Atomic positions (fractional): 1 Tl 0.62882158694244 0.41706756944291 0.24566767381034 204.383 2 Tl 0.37117841305756 0.58293243055709 0.24566767381034 204.383 3 Tl 0.62882158694244 0.58293243055709 0.75433232618966 204.383 4 Tl 0.37117841305756 0.41706756944291 0.75433232618966 204.383 5 Tl 0.87117841305756 0.08293243055709 0.75433232618966 204.383 6 Tl 0.12882158694244 0.91706756944291 0.75433232618966 204.383 7 Tl 0.87117841305756 0.91706756944291 0.24566767381034 204.383 8 Tl 0.12882158694244 0.08293243055709 0.24566767381034 204.383 9 Tl 0.61418237222241 0.25459604585194 0.76208194859450 204.383 10 Tl 0.38581762777759 0.74540395414806 0.76208194859450 204.383 11 Tl 0.61418237222241 0.74540395414806 0.23791805140550 204.383 12 Tl 0.38581762777759 0.25459604585194 0.23791805140550 204.383 13 Tl 0.88581762777759 0.24540395414806 0.23791805140550 204.383 14 Tl 0.11418237222241 0.75459604585194 0.23791805140550 204.383 15 Tl 0.88581762777759 0.75459604585194 0.76208194859450 204.383 16 Tl 0.11418237222241 0.24540395414806 0.76208194859450 204.383 17 Te 0.63030388024993 0.08271179210278 0.24218514894181 127.600 18 Te 0.36969611975007 0.91728820789722 0.24218514894181 127.600 19 Te 0.63030388024993 0.91728820789722 0.75781485105819 127.600 20 Te 0.36969611975007 0.08271179210278 0.75781485105819 127.600 21 Te 0.86969611975007 0.41728820789722 0.75781485105819 127.600 22 Te 0.13030388024993 0.58271179210278 0.75781485105819 127.600 23 Te 0.86969611975007 0.58271179210278 0.24218514894181 127.600 24 Te 0.13030388024993 0.41728820789722 0.24218514894181 127.600 25 O 0.69679276067453 0.43852703467135 0.72394039991383 15.999 26 O 0.30320723932547 0.56147296532865 0.72394039991383 15.999 27 O 0.69679276067453 0.56147296532865 0.27605960008616 15.999 28 O 0.30320723932547 0.43852703467135 0.27605960008616 15.999 29 O 0.80320723932547 0.06147296532865 0.27605960008616 15.999 30 O 0.19679276067453 0.93852703467135 0.27605960008616 15.999 31 O 0.80320723932547 0.93852703467135 0.72394039991383 15.999 32 O 0.19679276067453 0.06147296532865 0.72394039991383 15.999 33 O 0.86099062644875 0.30421630178291 0.69288594894099 15.999 34 O 0.13900937355125 0.69578369821709 0.69288594894099 15.999 35 O 0.86099062644875 0.69578369821709 0.30711405105901 15.999 36 O 0.13900937355125 0.30421630178291 0.30711405105901 15.999 37 O 0.63900937355125 0.19578369821709 0.30711405105901 15.999 38 O 0.36099062644875 0.80421630178291 0.30711405105901 15.999 39 O 0.63900937355125 0.80421630178291 0.69288594894099 15.999 40 O 0.36099062644875 0.19578369821709 0.69288594894099 15.999 41 O 0.86862970109561 0.41142201945883 0.12639551680154 15.999 42 O 0.13137029890439 0.58857798054117 0.12639551680154 15.999 43 O 0.86862970109561 0.58857798054117 0.87360448319846 15.999 44 O 0.13137029890439 0.41142201945883 0.87360448319846 15.999 45 O 0.63137029890439 0.08857798054117 0.87360448319846 15.999 46 O 0.36862970109561 0.91142201945883 0.87360448319846 15.999 47 O 0.63137029890439 0.91142201945883 0.12639551680154 15.999 48 O 0.36862970109561 0.08857798054117 0.12639551680154 15.999 -------------------------------- supercell --------------------------------- Lattice vectors: a 10.806062470000001 0.000000000000000 0.000000000000000 b 0.000000000000000 16.479695209999999 0.000000000000000 c 0.000000000000000 0.000000000000000 15.523945350000002 Atomic positions (fractional): 1 Tl 0.62882158694244 0.41706756944291 0.08188922460345 204.383 > 1 2 Tl 0.62882158694244 0.41706756944291 0.41522255793678 204.383 > 1 3 Tl 0.62882158694244 0.41706756944291 0.74855589127011 204.383 > 1 4 Tl 0.37117841305756 0.58293243055709 0.08188922460345 204.383 > 4 5 Tl 0.37117841305756 0.58293243055709 0.41522255793678 204.383 > 4 6 Tl 0.37117841305756 0.58293243055709 0.74855589127011 204.383 > 4 7 Tl 0.62882158694244 0.58293243055709 0.25144410872989 204.383 > 7 8 Tl 0.62882158694244 0.58293243055709 0.58477744206322 204.383 > 7 9 Tl 0.62882158694244 0.58293243055709 0.91811077539655 204.383 > 7 10 Tl 0.37117841305756 0.41706756944291 0.25144410872989 204.383 > 10 11 Tl 0.37117841305756 0.41706756944291 0.58477744206322 204.383 > 10 12 Tl 0.37117841305756 0.41706756944291 0.91811077539655 204.383 > 10 13 Tl 0.87117841305756 0.08293243055709 0.25144410872989 204.383 > 13 14 Tl 0.87117841305756 0.08293243055709 0.58477744206322 204.383 > 13 15 Tl 0.87117841305756 0.08293243055709 0.91811077539655 204.383 > 13 16 Tl 0.12882158694244 0.91706756944291 0.25144410872989 204.383 > 16 17 Tl 0.12882158694244 0.91706756944291 0.58477744206322 204.383 > 16 18 Tl 0.12882158694244 0.91706756944291 0.91811077539655 204.383 > 16 19 Tl 0.87117841305756 0.91706756944291 0.08188922460345 204.383 > 19 20 Tl 0.87117841305756 0.91706756944291 0.41522255793678 204.383 > 19 21 Tl 0.87117841305756 0.91706756944291 0.74855589127011 204.383 > 19 22 Tl 0.12882158694244 0.08293243055709 0.08188922460345 204.383 > 22 23 Tl 0.12882158694244 0.08293243055709 0.41522255793678 204.383 > 22 24 Tl 0.12882158694244 0.08293243055709 0.74855589127011 204.383 > 22 25 Tl 0.61418237222241 0.25459604585194 0.25402731619817 204.383 > 25 26 Tl 0.61418237222241 0.25459604585194 0.58736064953150 204.383 > 25 27 Tl 0.61418237222241 0.25459604585194 0.92069398286483 204.383 > 25 28 Tl 0.38581762777759 0.74540395414806 0.25402731619817 204.383 > 28 29 Tl 0.38581762777759 0.74540395414806 0.58736064953150 204.383 > 28 30 Tl 0.38581762777759 0.74540395414806 0.92069398286483 204.383 > 28 31 Tl 0.61418237222241 0.74540395414806 0.07930601713517 204.383 > 31 32 Tl 0.61418237222241 0.74540395414806 0.41263935046850 204.383 > 31 33 Tl 0.61418237222241 0.74540395414806 0.74597268380183 204.383 > 31 34 Tl 0.38581762777759 0.25459604585194 0.07930601713517 204.383 > 34 35 Tl 0.38581762777759 0.25459604585194 0.41263935046850 204.383 > 34 36 Tl 0.38581762777759 0.25459604585194 0.74597268380183 204.383 > 34 37 Tl 0.88581762777759 0.24540395414806 0.07930601713517 204.383 > 37 38 Tl 0.88581762777759 0.24540395414806 0.41263935046850 204.383 > 37 39 Tl 0.88581762777759 0.24540395414806 0.74597268380183 204.383 > 37 40 Tl 0.11418237222241 0.75459604585194 0.07930601713517 204.383 > 40 41 Tl 0.11418237222241 0.75459604585194 0.41263935046850 204.383 > 40 42 Tl 0.11418237222241 0.75459604585194 0.74597268380183 204.383 > 40 43 Tl 0.88581762777759 0.75459604585194 0.25402731619817 204.383 > 43 44 Tl 0.88581762777759 0.75459604585194 0.58736064953150 204.383 > 43 45 Tl 0.88581762777759 0.75459604585194 0.92069398286483 204.383 > 43 46 Tl 0.11418237222241 0.24540395414806 0.25402731619817 204.383 > 46 47 Tl 0.11418237222241 0.24540395414806 0.58736064953150 204.383 > 46 48 Tl 0.11418237222241 0.24540395414806 0.92069398286483 204.383 > 46 49 Te 0.63030388024993 0.08271179210278 0.08072838298060 127.600 > 49 50 Te 0.63030388024993 0.08271179210278 0.41406171631394 127.600 > 49 51 Te 0.63030388024993 0.08271179210278 0.74739504964727 127.600 > 49 52 Te 0.36969611975007 0.91728820789722 0.08072838298060 127.600 > 52 53 Te 0.36969611975007 0.91728820789722 0.41406171631394 127.600 > 52 54 Te 0.36969611975007 0.91728820789722 0.74739504964727 127.600 > 52 55 Te 0.63030388024993 0.91728820789722 0.25260495035273 127.600 > 55 56 Te 0.63030388024993 0.91728820789722 0.58593828368606 127.600 > 55 57 Te 0.63030388024993 0.91728820789722 0.91927161701940 127.600 > 55 58 Te 0.36969611975007 0.08271179210278 0.25260495035273 127.600 > 58 59 Te 0.36969611975007 0.08271179210278 0.58593828368606 127.600 > 58 60 Te 0.36969611975007 0.08271179210278 0.91927161701940 127.600 > 58 61 Te 0.86969611975007 0.41728820789722 0.25260495035273 127.600 > 61 62 Te 0.86969611975007 0.41728820789722 0.58593828368606 127.600 > 61 63 Te 0.86969611975007 0.41728820789722 0.91927161701940 127.600 > 61 64 Te 0.13030388024993 0.58271179210278 0.25260495035273 127.600 > 64 65 Te 0.13030388024993 0.58271179210278 0.58593828368606 127.600 > 64 66 Te 0.13030388024993 0.58271179210278 0.91927161701940 127.600 > 64 67 Te 0.86969611975007 0.58271179210278 0.08072838298060 127.600 > 67 68 Te 0.86969611975007 0.58271179210278 0.41406171631394 127.600 > 67 69 Te 0.86969611975007 0.58271179210278 0.74739504964727 127.600 > 67 70 Te 0.13030388024993 0.41728820789722 0.08072838298060 127.600 > 70 71 Te 0.13030388024993 0.41728820789722 0.41406171631394 127.600 > 70 72 Te 0.13030388024993 0.41728820789722 0.74739504964727 127.600 > 70 73 O 0.69679276067453 0.43852703467135 0.24131346663794 15.999 > 73 74 O 0.69679276067453 0.43852703467135 0.57464679997128 15.999 > 73 75 O 0.69679276067453 0.43852703467135 0.90798013330461 15.999 > 73 76 O 0.30320723932547 0.56147296532865 0.24131346663794 15.999 > 76 77 O 0.30320723932547 0.56147296532865 0.57464679997128 15.999 > 76 78 O 0.30320723932547 0.56147296532865 0.90798013330461 15.999 > 76 79 O 0.69679276067453 0.56147296532865 0.09201986669539 15.999 > 79 80 O 0.69679276067453 0.56147296532865 0.42535320002872 15.999 > 79 81 O 0.69679276067453 0.56147296532865 0.75868653336205 15.999 > 79 82 O 0.30320723932547 0.43852703467135 0.09201986669539 15.999 > 82 83 O 0.30320723932547 0.43852703467135 0.42535320002872 15.999 > 82 84 O 0.30320723932547 0.43852703467135 0.75868653336205 15.999 > 82 85 O 0.80320723932547 0.06147296532865 0.09201986669539 15.999 > 85 86 O 0.80320723932547 0.06147296532865 0.42535320002872 15.999 > 85 87 O 0.80320723932547 0.06147296532865 0.75868653336205 15.999 > 85 88 O 0.19679276067453 0.93852703467135 0.09201986669539 15.999 > 88 89 O 0.19679276067453 0.93852703467135 0.42535320002872 15.999 > 88 90 O 0.19679276067453 0.93852703467135 0.75868653336205 15.999 > 88 91 O 0.80320723932547 0.93852703467135 0.24131346663794 15.999 > 91 92 O 0.80320723932547 0.93852703467135 0.57464679997128 15.999 > 91 93 O 0.80320723932547 0.93852703467135 0.90798013330461 15.999 > 91 94 O 0.19679276067453 0.06147296532865 0.24131346663794 15.999 > 94 95 O 0.19679276067453 0.06147296532865 0.57464679997128 15.999 > 94 96 O 0.19679276067453 0.06147296532865 0.90798013330461 15.999 > 94 97 O 0.86099062644875 0.30421630178291 0.23096198298033 15.999 > 97 98 O 0.86099062644875 0.30421630178291 0.56429531631366 15.999 > 97 99 O 0.86099062644875 0.30421630178291 0.89762864964700 15.999 > 97 100 O 0.13900937355125 0.69578369821709 0.23096198298033 15.999 > 100 101 O 0.13900937355125 0.69578369821709 0.56429531631366 15.999 > 100 102 O 0.13900937355125 0.69578369821709 0.89762864964700 15.999 > 100 103 O 0.86099062644875 0.69578369821709 0.10237135035300 15.999 > 103 104 O 0.86099062644875 0.69578369821709 0.43570468368634 15.999 > 103 105 O 0.86099062644875 0.69578369821709 0.76903801701967 15.999 > 103 106 O 0.13900937355125 0.30421630178291 0.10237135035300 15.999 > 106 107 O 0.13900937355125 0.30421630178291 0.43570468368634 15.999 > 106 108 O 0.13900937355125 0.30421630178291 0.76903801701967 15.999 > 106 109 O 0.63900937355125 0.19578369821709 0.10237135035300 15.999 > 109 110 O 0.63900937355125 0.19578369821709 0.43570468368634 15.999 > 109 111 O 0.63900937355125 0.19578369821709 0.76903801701967 15.999 > 109 112 O 0.36099062644875 0.80421630178291 0.10237135035300 15.999 > 112 113 O 0.36099062644875 0.80421630178291 0.43570468368634 15.999 > 112 114 O 0.36099062644875 0.80421630178291 0.76903801701967 15.999 > 112 115 O 0.63900937355125 0.80421630178291 0.23096198298033 15.999 > 115 116 O 0.63900937355125 0.80421630178291 0.56429531631366 15.999 > 115 117 O 0.63900937355125 0.80421630178291 0.89762864964700 15.999 > 115 118 O 0.36099062644875 0.19578369821709 0.23096198298033 15.999 > 118 119 O 0.36099062644875 0.19578369821709 0.56429531631366 15.999 > 118 120 O 0.36099062644875 0.19578369821709 0.89762864964700 15.999 > 118 121 O 0.86862970109561 0.41142201945883 0.04213183893385 15.999 > 121 122 O 0.86862970109561 0.41142201945883 0.37546517226718 15.999 > 121 123 O 0.86862970109561 0.41142201945883 0.70879850560051 15.999 > 121 124 O 0.13137029890439 0.58857798054117 0.04213183893385 15.999 > 124 125 O 0.13137029890439 0.58857798054117 0.37546517226718 15.999 > 124 126 O 0.13137029890439 0.58857798054117 0.70879850560051 15.999 > 124 127 O 0.86862970109561 0.58857798054117 0.29120149439949 15.999 > 127 128 O 0.86862970109561 0.58857798054117 0.62453482773282 15.999 > 127 129 O 0.86862970109561 0.58857798054117 0.95786816106615 15.999 > 127 130 O 0.13137029890439 0.41142201945883 0.29120149439949 15.999 > 130 131 O 0.13137029890439 0.41142201945883 0.62453482773282 15.999 > 130 132 O 0.13137029890439 0.41142201945883 0.95786816106615 15.999 > 130 133 O 0.63137029890439 0.08857798054117 0.29120149439949 15.999 > 133 134 O 0.63137029890439 0.08857798054117 0.62453482773282 15.999 > 133 135 O 0.63137029890439 0.08857798054117 0.95786816106615 15.999 > 133 136 O 0.36862970109561 0.91142201945883 0.29120149439949 15.999 > 136 137 O 0.36862970109561 0.91142201945883 0.62453482773282 15.999 > 136 138 O 0.36862970109561 0.91142201945883 0.95786816106615 15.999 > 136 139 O 0.63137029890439 0.91142201945883 0.04213183893385 15.999 > 139 140 O 0.63137029890439 0.91142201945883 0.37546517226718 15.999 > 139 141 O 0.63137029890439 0.91142201945883 0.70879850560051 15.999 > 139 142 O 0.36862970109561 0.08857798054117 0.04213183893385 15.999 > 142 143 O 0.36862970109561 0.08857798054117 0.37546517226718 15.999 > 142 144 O 0.36862970109561 0.08857798054117 0.70879850560051 15.999 > 142 ---------------------------------------------------------------------------- NAC parameters were read from "phono3py.yaml". --------------------------- Dielectric constant ---------------------------- 6.4428850 0.0000000 0.0000000 0.0000000 6.4262406 0.0000000 0.0000000 0.0000000 6.4832307 -------------------------- Born effective charges -------------------------- 1 Tl 1.8891650 0.7081148 0.0335710 0.6079351 1.6495615 0.1706860 -0.0952510 0.1624702 2.2528222 2 Tl 1.8891650 0.7081148 -0.0335710 0.6079351 1.6495615 -0.1706860 0.0952510 -0.1624702 2.2528222 3 Tl 1.8891650 -0.7081148 -0.0335710 -0.6079351 1.6495615 0.1706860 0.0952510 0.1624702 2.2528222 4 Tl 1.8891650 -0.7081148 0.0335710 -0.6079351 1.6495615 -0.1706860 -0.0952510 -0.1624702 2.2528222 5 Tl 1.8891650 0.7081148 0.0335710 0.6079351 1.6495615 0.1706860 -0.0952510 0.1624702 2.2528222 6 Tl 1.8891650 0.7081148 -0.0335710 0.6079351 1.6495615 -0.1706860 0.0952510 -0.1624702 2.2528222 7 Tl 1.8891650 -0.7081148 -0.0335710 -0.6079351 1.6495615 0.1706860 0.0952510 0.1624702 2.2528222 8 Tl 1.8891650 -0.7081148 0.0335710 -0.6079351 1.6495615 -0.1706860 -0.0952510 -0.1624702 2.2528222 9 Tl 1.7726844 0.2857518 -0.1639815 0.4541404 2.1455725 0.2443456 -0.1067285 0.0642650 2.0130486 10 Tl 1.7726844 0.2857518 0.1639815 0.4541404 2.1455725 -0.2443456 0.1067285 -0.0642650 2.0130486 11 Tl 1.7726844 -0.2857518 0.1639815 -0.4541404 2.1455725 0.2443456 0.1067285 0.0642650 2.0130486 12 Tl 1.7726844 -0.2857518 -0.1639815 -0.4541404 2.1455725 -0.2443456 -0.1067285 -0.0642650 2.0130486 13 Tl 1.7726844 0.2857518 -0.1639815 0.4541404 2.1455725 0.2443456 -0.1067285 0.0642650 2.0130486 14 Tl 1.7726844 0.2857518 0.1639815 0.4541404 2.1455725 -0.2443456 0.1067285 -0.0642650 2.0130486 15 Tl 1.7726844 -0.2857518 0.1639815 -0.4541404 2.1455725 0.2443456 0.1067285 0.0642650 2.0130486 16 Tl 1.7726844 -0.2857518 -0.1639815 -0.4541404 2.1455725 -0.2443456 -0.1067285 -0.0642650 2.0130486 17 Te 3.6760478 -0.5540944 0.4047072 -0.6993975 3.8460697 0.4281108 0.7239183 0.6990913 2.9901892 18 Te 3.6760478 -0.5540944 -0.4047072 -0.6993975 3.8460697 -0.4281108 -0.7239183 -0.6990913 2.9901892 19 Te 3.6760478 0.5540944 -0.4047072 0.6993975 3.8460697 0.4281108 -0.7239183 0.6990913 2.9901892 20 Te 3.6760478 0.5540944 0.4047072 0.6993975 3.8460697 -0.4281108 0.7239183 -0.6990913 2.9901892 21 Te 3.6760478 -0.5540944 0.4047072 -0.6993975 3.8460697 0.4281108 0.7239183 0.6990913 2.9901892 22 Te 3.6760478 -0.5540944 -0.4047072 -0.6993975 3.8460697 -0.4281108 -0.7239183 -0.6990913 2.9901892 23 Te 3.6760478 0.5540944 -0.4047072 0.6993975 3.8460697 0.4281108 -0.7239183 0.6990913 2.9901892 24 Te 3.6760478 0.5540944 0.4047072 0.6993975 3.8460697 -0.4281108 0.7239183 -0.6990913 2.9901892 25 O -3.0149389 0.4669089 -0.1810763 1.0399988 -2.1898459 -0.0216392 -0.5668635 -0.0310124 -2.2256912 26 O -3.0149389 0.4669089 0.1810763 1.0399988 -2.1898459 0.0216392 0.5668635 0.0310124 -2.2256912 27 O -3.0149389 -0.4669089 0.1810763 -1.0399988 -2.1898459 -0.0216392 0.5668635 -0.0310124 -2.2256912 28 O -3.0149389 -0.4669089 -0.1810763 -1.0399988 -2.1898459 0.0216392 -0.5668635 0.0310124 -2.2256912 29 O -3.0149389 0.4669089 -0.1810763 1.0399988 -2.1898459 -0.0216392 -0.5668635 -0.0310124 -2.2256912 30 O -3.0149389 0.4669089 0.1810763 1.0399988 -2.1898459 0.0216392 0.5668635 0.0310124 -2.2256912 31 O -3.0149389 -0.4669089 0.1810763 -1.0399988 -2.1898459 -0.0216392 0.5668635 -0.0310124 -2.2256912 32 O -3.0149389 -0.4669089 -0.1810763 -1.0399988 -2.1898459 0.0216392 -0.5668635 0.0310124 -2.2256912 33 O -1.8838588 0.4094969 0.1645768 -0.0666063 -3.2678345 -0.4709953 -0.0178378 -0.9020368 -2.1443549 34 O -1.8838588 0.4094969 -0.1645768 -0.0666063 -3.2678345 0.4709953 0.0178378 0.9020368 -2.1443549 35 O -1.8838588 -0.4094969 -0.1645768 0.0666063 -3.2678345 -0.4709953 0.0178378 -0.9020368 -2.1443549 36 O -1.8838588 -0.4094969 0.1645768 0.0666063 -3.2678345 0.4709953 -0.0178378 0.9020368 -2.1443549 37 O -1.8838588 0.4094969 0.1645768 -0.0666063 -3.2678345 -0.4709953 -0.0178378 -0.9020368 -2.1443549 38 O -1.8838588 0.4094969 -0.1645768 -0.0666063 -3.2678345 0.4709953 0.0178378 0.9020368 -2.1443549 39 O -1.8838588 -0.4094969 -0.1645768 0.0666063 -3.2678345 -0.4709953 0.0178378 -0.9020368 -2.1443549 40 O -1.8838588 -0.4094969 0.1645768 0.0666063 -3.2678345 0.4709953 -0.0178378 0.9020368 -2.1443549 41 O -2.4390995 0.1618498 -0.1739646 0.0367616 -2.1835233 -0.2531227 0.0962540 0.0769491 -2.8860138 42 O -2.4390995 0.1618498 0.1739646 0.0367616 -2.1835233 0.2531227 -0.0962540 -0.0769491 -2.8860138 43 O -2.4390995 -0.1618498 0.1739646 -0.0367616 -2.1835233 -0.2531227 -0.0962540 0.0769491 -2.8860138 44 O -2.4390995 -0.1618498 -0.1739646 -0.0367616 -2.1835233 0.2531227 0.0962540 -0.0769491 -2.8860138 45 O -2.4390995 0.1618498 -0.1739646 0.0367616 -2.1835233 -0.2531227 0.0962540 0.0769491 -2.8860138 46 O -2.4390995 0.1618498 0.1739646 0.0367616 -2.1835233 0.2531227 -0.0962540 -0.0769491 -2.8860138 47 O -2.4390995 -0.1618498 0.1739646 -0.0367616 -2.1835233 -0.2531227 -0.0962540 0.0769491 -2.8860138 48 O -2.4390995 -0.1618498 -0.1739646 -0.0367616 -2.1835233 0.2531227 0.0962540 -0.0769491 -2.8860138 ---------------------------------------------------------------------------- fc3 was read from "fc3.hdf5". fc2 was read from "fc2.hdf5". ----------------------------- Force constants ------------------------------ Max drift of fc3: 0.00000000 (zzz) 0.00000000 (zzz) 0.00000000 (zzz) Max drift of fc2: 0.00000000 (yy) 0.00000000 (yy) --------------------------- Calculation settings --------------------------- Non-analytical term correction (NAC): True NAC unit conversion factor: 14.39965 BZ integration: Tetrahedron-method Temperature: 0.0 10.0 20.0 30.0 40.0 ... 1000.0 Cutoff frequency: 0.01 Frequency conversion factor to THz: 15.63330 Length for sampling mesh generation: 50.00 Generating grid system ... [ 5 3 10 ] fc3-r2q-transformation over three atoms: True --------------------------- Phonon calculations ---------------------------- Use NAC by Gonze et al. (no real space sum in current implementation) PRB 50, 13035(R) (1994), PRB 55, 10355 (1997) G-cutoff distance: 0.43, Number of G-points: 303, Lambda: 0.11 Running harmonic phonon calculations... -------------------- Lattice thermal conductivity (RTA) -------------------- ======================= Grid point 0 (1/36) ======================= q-point: ( 0.00 0.00 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 2.00e-05 2.00e-05 2.00e-05 2.00e-05 2.00e-05 2.00e-05 2.00e-05 2.00e-05 2.00e-05 2.00e-05 2.00e-05 2.00e-05 2.00e-05 2.00e-05 2.00e-05 2.00e-05 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 36 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.000 ( 0.000 0.000 0.000) 0.000 0.000 ( 0.000 0.000 0.000) 0.000 0.000 ( 0.000 0.000 0.000) 0.000 0.467 ( 0.000 0.000 0.000) 0.000 0.491 ( 0.000 0.000 0.000) 0.000 0.687 ( 0.000 0.000 0.000) 0.000 0.732 ( 0.000 0.000 0.000) 0.000 0.801 ( 0.000 0.000 0.000) 0.000 0.829 ( 0.000 0.000 0.000) 0.000 0.846 ( 0.000 0.000 0.000) 0.000 0.872 ( 0.000 0.000 0.000) 0.000 0.881 ( 0.000 0.000 0.000) 0.000 0.923 ( 0.000 0.000 0.000) 0.000 0.990 ( 0.000 0.000 0.000) 0.000 1.011 ( 0.000 0.000 0.000) 0.000 1.032 ( 0.000 0.000 0.000) 0.000 1.056 ( 0.000 0.000 0.000) 0.000 1.062 ( 0.000 0.000 0.000) 0.000 1.062 ( 0.000 0.000 0.000) 0.000 1.185 ( 0.000 0.000 0.000) 0.000 1.185 ( 0.000 0.000 0.000) 0.000 1.213 ( 0.000 0.000 0.000) 0.000 1.276 ( 0.000 0.000 0.000) 0.000 1.282 ( 0.000 0.000 0.000) 0.000 1.285 ( 0.000 0.000 0.000) 0.000 1.289 ( 0.000 0.000 0.000) 0.000 1.306 ( 0.000 0.000 0.000) 0.000 1.308 ( 0.000 0.000 0.000) 0.000 1.355 ( 0.000 0.000 0.000) 0.000 1.359 ( 0.000 0.000 0.000) 0.000 1.426 ( 0.000 0.000 0.000) 0.000 1.429 ( 0.000 0.000 0.000) 0.000 1.431 ( 0.000 0.000 0.000) 0.000 1.435 ( 0.000 0.000 0.000) 0.000 1.462 ( 0.000 0.000 0.000) 0.000 1.501 ( 0.000 0.000 0.000) 0.000 1.525 ( 0.000 0.000 0.000) 0.000 1.538 ( 0.000 0.000 0.000) 0.000 1.589 ( 0.000 0.000 0.000) 0.000 1.590 ( 0.000 0.000 0.000) 0.000 1.595 ( 0.000 0.000 0.000) 0.000 1.610 ( 0.000 0.000 0.000) 0.000 1.652 ( 0.000 0.000 0.000) 0.000 1.708 ( 0.000 0.000 0.000) 0.000 1.772 ( 0.000 0.000 0.000) 0.000 1.780 ( 0.000 0.000 0.000) 0.000 1.787 ( 0.000 0.000 0.000) 0.000 1.965 ( 0.000 0.000 0.000) 0.000 1.989 ( 0.000 0.000 0.000) 0.000 2.062 ( 0.000 0.000 0.000) 0.000 2.098 ( 0.000 0.000 0.000) 0.000 2.118 ( 0.000 0.000 0.000) 0.000 2.337 ( 0.000 0.000 0.000) 0.000 2.354 ( 0.000 0.000 0.000) 0.000 2.370 ( 0.000 0.000 0.000) 0.000 2.426 ( 0.000 0.000 0.000) 0.000 2.465 ( 0.000 0.000 0.000) 0.000 2.557 ( 0.000 0.000 0.000) 0.000 2.599 ( 0.000 0.000 0.000) 0.000 2.630 ( 0.000 0.000 0.000) 0.000 2.760 ( 0.000 0.000 0.000) 0.000 2.866 ( 0.000 0.000 0.000) 0.000 2.911 ( 0.000 0.000 0.000) 0.000 3.011 ( 0.000 0.000 0.000) 0.000 3.058 ( 0.000 0.000 0.000) 0.000 3.067 ( 0.000 0.000 0.000) 0.000 3.123 ( 0.000 0.000 0.000) 0.000 3.150 ( 0.000 0.000 0.000) 0.000 3.167 ( 0.000 0.000 0.000) 0.000 3.383 ( 0.000 0.000 0.000) 0.000 3.392 ( 0.000 0.000 0.000) 0.000 3.462 ( 0.000 0.000 0.000) 0.000 3.523 ( 0.000 0.000 0.000) 0.000 3.543 ( 0.000 0.000 0.000) 0.000 3.679 ( 0.000 0.000 0.000) 0.000 3.692 ( 0.000 0.000 0.000) 0.000 3.794 ( 0.000 0.000 0.000) 0.000 3.861 ( 0.000 0.000 0.000) 0.000 3.966 ( 0.000 0.000 0.000) 0.000 4.137 ( 0.000 0.000 0.000) 0.000 4.170 ( 0.000 0.000 0.000) 0.000 4.178 ( 0.000 0.000 0.000) 0.000 4.196 ( 0.000 0.000 0.000) 0.000 4.227 ( 0.000 0.000 0.000) 0.000 4.467 ( 0.000 0.000 0.000) 0.000 4.474 ( 0.000 0.000 0.000) 0.000 4.476 ( 0.000 0.000 0.000) 0.000 4.703 ( 0.000 0.000 0.000) 0.000 5.087 ( 0.000 0.000 0.000) 0.000 5.109 ( 0.000 0.000 0.000) 0.000 5.418 ( 0.000 0.000 0.000) 0.000 5.581 ( 0.000 0.000 0.000) 0.000 5.627 ( 0.000 0.000 0.000) 0.000 5.700 ( 0.000 0.000 0.000) 0.000 5.865 ( 0.000 0.000 0.000) 0.000 6.268 ( 0.000 0.000 0.000) 0.000 7.680 ( 0.000 0.000 0.000) 0.000 7.744 ( 0.000 0.000 0.000) 0.000 8.123 ( 0.000 0.000 0.000) 0.000 8.274 ( 0.000 0.000 0.000) 0.000 8.295 ( 0.000 0.000 0.000) 0.000 8.323 ( 0.000 0.000 0.000) 0.000 8.428 ( 0.000 0.000 0.000) 0.000 8.444 ( 0.000 0.000 0.000) 0.000 8.509 ( 0.000 0.000 0.000) 0.000 8.786 ( 0.000 0.000 0.000) 0.000 8.948 ( 0.000 0.000 0.000) 0.000 8.967 ( 0.000 0.000 0.000) 0.000 9.019 ( 0.000 0.000 0.000) 0.000 9.033 ( 0.000 0.000 0.000) 0.000 9.420 ( 0.000 0.000 0.000) 0.000 9.496 ( 0.000 0.000 0.000) 0.000 9.501 ( 0.000 0.000 0.000) 0.000 9.616 ( 0.000 0.000 0.000) 0.000 9.806 ( 0.000 0.000 0.000) 0.000 10.066 ( 0.000 0.000 0.000) 0.000 10.286 ( 0.000 0.000 0.000) 0.000 10.317 ( 0.000 0.000 0.000) 0.000 10.338 ( 0.000 0.000 0.000) 0.000 10.511 ( 0.000 0.000 0.000) 0.000 17.654 ( 0.000 0.000 0.000) 0.000 17.726 ( 0.000 0.000 0.000) 0.000 17.822 ( 0.000 0.000 0.000) 0.000 17.853 ( 0.000 0.000 0.000) 0.000 17.916 ( 0.000 0.000 0.000) 0.000 17.972 ( 0.000 0.000 0.000) 0.000 18.113 ( 0.000 0.000 0.000) 0.000 18.154 ( 0.000 0.000 0.000) 0.000 18.271 ( 0.000 0.000 0.000) 0.000 18.286 ( 0.000 0.000 0.000) 0.000 18.358 ( 0.000 0.000 0.000) 0.000 18.593 ( 0.000 0.000 0.000) 0.000 18.846 ( 0.000 0.000 0.000) 0.000 18.856 ( 0.000 0.000 0.000) 0.000 19.169 ( 0.000 0.000 0.000) 0.000 19.493 ( 0.000 0.000 0.000) 0.000 20.187 ( 0.000 0.000 0.000) 0.000 20.189 ( 0.000 0.000 0.000) 0.000 20.248 ( 0.000 0.000 0.000) 0.000 20.316 ( 0.000 0.000 0.000) 0.000 20.324 ( 0.000 0.000 0.000) 0.000 20.519 ( 0.000 0.000 0.000) 0.000 20.976 ( 0.000 0.000 0.000) 0.000 21.033 ( 0.000 0.000 0.000) 0.000 ======================= Grid point 1 (2/36) ======================= q-point: ( 0.20 0.00 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 2.00e-05 2.00e-05 2.00e-05 2.00e-05 2.00e-05 2.00e-05 2.00e-05 2.00e-05 2.00e-05 2.00e-05 2.00e-05 2.00e-05 2.00e-05 2.00e-05 2.00e-05 2.00e-05 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 36 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.128 ( 6.685 0.000 0.000) 6.685 0.186 ( 9.532 0.000 0.000) 9.532 0.367 ( 19.161 0.000 0.000) 19.161 0.444 ( -2.471 0.000 0.000) 2.471 0.509 ( 0.474 0.000 0.000) 0.474 0.718 ( 2.947 0.000 0.000) 2.947 0.754 ( 2.504 0.000 0.000) 2.504 0.798 ( -0.274 0.000 0.000) 0.274 0.826 ( -1.057 0.000 0.000) 1.057 0.847 ( -0.215 0.000 0.000) 0.215 0.866 ( -0.258 0.000 0.000) 0.258 0.881 ( 1.234 0.000 0.000) 1.234 0.931 ( -0.133 0.000 0.000) 0.133 1.007 ( -2.537 0.000 0.000) 2.537 1.019 ( 2.278 0.000 0.000) 2.278 1.023 ( -3.386 0.000 0.000) 3.386 1.075 ( 1.513 0.000 0.000) 1.513 1.079 ( 3.824 0.000 0.000) 3.824 1.112 ( 4.010 0.000 0.000) 4.010 1.133 ( -6.647 0.000 0.000) 6.647 1.201 ( 1.728 0.000 0.000) 1.728 1.227 ( -3.959 0.000 0.000) 3.959 1.243 ( 2.160 0.000 0.000) 2.160 1.253 ( -0.479 0.000 0.000) 0.479 1.270 ( -0.158 0.000 0.000) 0.158 1.290 ( -3.388 0.000 0.000) 3.388 1.323 ( -2.695 0.000 0.000) 2.695 1.327 ( -3.025 0.000 0.000) 3.025 1.345 ( 2.273 0.000 0.000) 2.273 1.389 ( -3.329 0.000 0.000) 3.329 1.411 ( 2.022 0.000 0.000) 2.022 1.429 ( -0.503 0.000 0.000) 0.503 1.433 ( 0.387 0.000 0.000) 0.387 1.439 ( 0.818 0.000 0.000) 0.818 1.491 ( 1.955 0.000 0.000) 1.955 1.506 ( -1.667 0.000 0.000) 1.667 1.506 ( -2.933 0.000 0.000) 2.933 1.514 ( 2.461 0.000 0.000) 2.461 1.578 ( -1.074 0.000 0.000) 1.074 1.606 ( 1.570 0.000 0.000) 1.570 1.632 ( 2.853 0.000 0.000) 2.853 1.633 ( 2.270 0.000 0.000) 2.270 1.659 ( 0.583 0.000 0.000) 0.583 1.687 ( -2.018 0.000 0.000) 2.018 1.756 ( -1.599 0.000 0.000) 1.599 1.763 ( -2.369 0.000 0.000) 2.369 1.765 ( -1.210 0.000 0.000) 1.210 1.932 ( -5.013 0.000 0.000) 5.013 2.007 ( 3.535 0.000 0.000) 3.535 2.109 ( 3.999 0.000 0.000) 3.999 2.142 ( 5.695 0.000 0.000) 5.695 2.144 ( 0.823 0.000 0.000) 0.823 2.302 ( -1.920 0.000 0.000) 1.920 2.374 ( -1.328 0.000 0.000) 1.328 2.455 ( 2.589 0.000 0.000) 2.589 2.502 ( 2.601 0.000 0.000) 2.601 2.510 ( 1.494 0.000 0.000) 1.494 2.565 ( 0.423 0.000 0.000) 0.423 2.628 ( 3.613 0.000 0.000) 3.613 2.686 ( 4.650 0.000 0.000) 4.650 2.770 ( 1.027 0.000 0.000) 1.027 2.909 ( -0.954 0.000 0.000) 0.954 2.968 ( -4.009 0.000 0.000) 4.009 2.983 ( 0.835 0.000 0.000) 0.835 3.010 ( -5.083 0.000 0.000) 5.083 3.064 ( -3.062 0.000 0.000) 3.062 3.104 ( 2.950 0.000 0.000) 2.950 3.177 ( 0.744 0.000 0.000) 0.744 3.424 ( 2.797 0.000 0.000) 2.797 3.458 ( 5.443 0.000 0.000) 5.443 3.484 ( 4.149 0.000 0.000) 4.149 3.520 ( -0.357 0.000 0.000) 0.357 3.548 ( 0.122 0.000 0.000) 0.122 3.622 ( -0.292 0.000 0.000) 0.292 3.634 ( -3.880 0.000 0.000) 3.880 3.692 ( 0.375 0.000 0.000) 0.375 3.813 ( 2.509 0.000 0.000) 2.509 3.830 ( -3.018 0.000 0.000) 3.018 3.948 ( -2.062 0.000 0.000) 2.062 4.088 ( -3.093 0.000 0.000) 3.093 4.175 ( 0.169 0.000 0.000) 0.169 4.231 ( 3.381 0.000 0.000) 3.381 4.246 ( 1.465 0.000 0.000) 1.465 4.297 ( 8.720 0.000 0.000) 8.720 4.427 ( -4.076 0.000 0.000) 4.076 4.461 ( -1.559 0.000 0.000) 1.559 4.519 ( 6.050 0.000 0.000) 6.050 4.766 ( 5.741 0.000 0.000) 5.741 5.066 ( -4.414 0.000 0.000) 4.414 5.070 ( -1.999 0.000 0.000) 1.999 5.380 ( -3.561 0.000 0.000) 3.561 5.553 ( -7.568 0.000 0.000) 7.568 5.706 ( 0.653 0.000 0.000) 0.653 5.839 ( -2.675 0.000 0.000) 2.675 6.306 ( 3.753 0.000 0.000) 3.753 6.514 ( -1.764 0.000 0.000) 1.764 7.693 ( 1.330 0.000 0.000) 1.330 7.744 ( -0.040 0.000 0.000) 0.040 8.132 ( 0.879 0.000 0.000) 0.879 8.230 ( -3.449 0.000 0.000) 3.449 8.277 ( 0.291 0.000 0.000) 0.291 8.375 ( -3.610 0.000 0.000) 3.610 8.409 ( 5.724 0.000 0.000) 5.724 8.441 ( -0.039 0.000 0.000) 0.039 8.593 ( 5.794 0.000 0.000) 5.794 8.749 ( -3.877 0.000 0.000) 3.877 8.772 ( -13.056 0.000 0.000) 13.056 8.919 ( -4.042 0.000 0.000) 4.042 9.123 ( 8.011 0.000 0.000) 8.011 9.325 ( 1.953 0.000 0.000) 1.953 9.484 ( -1.356 0.000 0.000) 1.356 9.485 ( -1.692 0.000 0.000) 1.692 9.609 ( 14.459 0.000 0.000) 14.459 9.830 ( 2.507 0.000 0.000) 2.507 10.057 ( -0.791 0.000 0.000) 0.791 10.182 ( -5.233 0.000 0.000) 5.233 10.273 ( -4.273 0.000 0.000) 4.273 10.305 ( -3.519 0.000 0.000) 3.519 10.342 ( 3.051 0.000 0.000) 3.051 10.490 ( -2.123 0.000 0.000) 2.123 17.684 ( 2.998 0.000 0.000) 2.998 17.750 ( 2.192 0.000 0.000) 2.192 17.846 ( 2.580 0.000 0.000) 2.580 17.916 ( 0.033 0.000 0.000) 0.033 17.957 ( -1.446 0.000 0.000) 1.446 18.049 ( -2.804 0.000 0.000) 2.804 18.131 ( 1.101 0.000 0.000) 1.101 18.154 ( -0.023 0.000 0.000) 0.023 18.265 ( -0.542 0.000 0.000) 0.542 18.296 ( -0.380 0.000 0.000) 0.380 18.406 ( 6.555 0.000 0.000) 6.555 18.588 ( -0.121 0.000 0.000) 0.121 18.806 ( -4.998 0.000 0.000) 4.998 19.075 ( -9.614 0.000 0.000) 9.614 19.477 ( -1.187 0.000 0.000) 1.187 19.479 ( -0.123 0.000 0.000) 0.123 20.192 ( 0.874 0.000 0.000) 0.874 20.277 ( 2.729 0.000 0.000) 2.729 20.323 ( -0.384 0.000 0.000) 0.384 20.336 ( 1.859 0.000 0.000) 1.859 20.463 ( -3.107 0.000 0.000) 3.107 20.478 ( -3.791 0.000 0.000) 3.791 21.013 ( 3.385 0.000 0.000) 3.385 21.055 ( 1.928 0.000 0.000) 1.928 ======================= Grid point 2 (3/36) ======================= q-point: ( 0.40 0.00 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 2.00e-05 2.00e-05 2.00e-05 2.00e-05 2.00e-05 2.00e-05 2.00e-05 2.00e-05 2.00e-05 2.00e-05 2.00e-05 2.00e-05 2.00e-05 2.00e-05 2.00e-05 2.00e-05 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 36 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.247 ( 6.116 0.000 0.000) 6.116 0.323 ( 1.834 0.000 0.000) 1.834 0.397 ( 0.674 0.000 0.000) 0.674 0.476 ( -3.932 0.000 0.000) 3.932 0.694 ( 15.533 0.000 0.000) 15.533 0.773 ( 2.283 0.000 0.000) 2.283 0.795 ( 0.092 0.000 0.000) 0.092 0.799 ( 0.498 0.000 0.000) 0.498 0.805 ( -0.664 0.000 0.000) 0.664 0.858 ( 2.934 0.000 0.000) 2.934 0.874 ( 1.003 0.000 0.000) 1.003 0.914 ( -1.233 0.000 0.000) 1.233 0.923 ( 2.513 0.000 0.000) 2.513 0.940 ( -7.497 0.000 0.000) 7.497 0.951 ( -4.265 0.000 0.000) 4.265 0.977 ( -6.331 0.000 0.000) 6.331 1.074 ( 2.526 0.000 0.000) 2.526 1.094 ( 0.244 0.000 0.000) 0.244 1.151 ( 2.182 0.000 0.000) 2.182 1.179 ( 1.240 0.000 0.000) 1.240 1.184 ( 3.684 0.000 0.000) 3.684 1.196 ( -4.393 0.000 0.000) 4.393 1.243 ( 2.435 0.000 0.000) 2.435 1.249 ( -3.499 0.000 0.000) 3.499 1.252 ( -2.978 0.000 0.000) 2.978 1.273 ( -1.075 0.000 0.000) 1.075 1.280 ( 1.015 0.000 0.000) 1.015 1.290 ( 0.399 0.000 0.000) 0.399 1.339 ( -1.115 0.000 0.000) 1.115 1.355 ( -1.189 0.000 0.000) 1.189 1.425 ( 0.327 0.000 0.000) 0.327 1.437 ( 0.753 0.000 0.000) 0.753 1.441 ( 0.238 0.000 0.000) 0.238 1.448 ( -1.658 0.000 0.000) 1.658 1.459 ( 0.162 0.000 0.000) 0.162 1.477 ( -1.292 0.000 0.000) 1.292 1.525 ( 1.834 0.000 0.000) 1.834 1.555 ( -1.381 0.000 0.000) 1.381 1.576 ( 3.517 0.000 0.000) 3.517 1.632 ( -1.603 0.000 0.000) 1.603 1.656 ( 1.513 0.000 0.000) 1.513 1.672 ( 0.773 0.000 0.000) 0.773 1.675 ( 1.234 0.000 0.000) 1.234 1.681 ( 2.290 0.000 0.000) 2.290 1.709 ( -3.174 0.000 0.000) 3.174 1.720 ( -2.085 0.000 0.000) 2.085 1.760 ( 1.643 0.000 0.000) 1.643 1.832 ( -5.297 0.000 0.000) 5.297 2.066 ( 2.883 0.000 0.000) 2.883 2.119 ( -2.698 0.000 0.000) 2.698 2.204 ( 5.704 0.000 0.000) 5.704 2.273 ( 6.686 0.000 0.000) 6.686 2.287 ( -2.225 0.000 0.000) 2.225 2.342 ( -1.420 0.000 0.000) 1.420 2.502 ( 2.167 0.000 0.000) 2.167 2.525 ( -0.159 0.000 0.000) 0.159 2.527 ( 0.614 0.000 0.000) 0.614 2.552 ( -1.822 0.000 0.000) 1.822 2.724 ( 5.273 0.000 0.000) 5.273 2.758 ( 2.218 0.000 0.000) 2.218 2.801 ( 2.443 0.000 0.000) 2.443 2.860 ( -3.670 0.000 0.000) 3.670 2.895 ( -2.668 0.000 0.000) 2.668 2.916 ( -4.296 0.000 0.000) 4.296 3.017 ( 2.065 0.000 0.000) 2.065 3.039 ( -0.459 0.000 0.000) 0.459 3.146 ( 1.754 0.000 0.000) 1.754 3.173 ( -1.024 0.000 0.000) 1.024 3.480 ( 3.114 0.000 0.000) 3.114 3.489 ( 0.816 0.000 0.000) 0.816 3.507 ( -1.047 0.000 0.000) 1.047 3.531 ( -2.080 0.000 0.000) 2.080 3.574 ( -0.007 0.000 0.000) 0.007 3.577 ( -1.489 0.000 0.000) 1.489 3.703 ( 10.555 0.000 0.000) 10.555 3.716 ( 2.237 0.000 0.000) 2.237 3.768 ( -3.242 0.000 0.000) 3.242 3.875 ( -6.556 0.000 0.000) 6.556 3.895 ( 5.928 0.000 0.000) 5.928 4.007 ( -5.670 0.000 0.000) 5.670 4.201 ( 2.706 0.000 0.000) 2.706 4.251 ( -1.591 0.000 0.000) 1.591 4.287 ( 3.066 0.000 0.000) 3.066 4.351 ( -3.858 0.000 0.000) 3.858 4.411 ( 2.764 0.000 0.000) 2.764 4.434 ( -0.885 0.000 0.000) 0.885 4.717 ( 14.034 0.000 0.000) 14.034 4.888 ( 6.974 0.000 0.000) 6.974 4.945 ( -9.233 0.000 0.000) 9.233 5.005 ( -5.126 0.000 0.000) 5.126 5.326 ( -0.834 0.000 0.000) 0.834 5.391 ( -7.835 0.000 0.000) 7.835 5.728 ( 1.892 0.000 0.000) 1.892 5.778 ( -3.394 0.000 0.000) 3.394 6.388 ( 4.659 0.000 0.000) 4.659 6.465 ( -3.473 0.000 0.000) 3.473 7.721 ( 1.412 0.000 0.000) 1.412 7.739 ( -0.555 0.000 0.000) 0.555 8.152 ( 1.252 0.000 0.000) 1.252 8.180 ( -1.962 0.000 0.000) 1.962 8.288 ( 1.037 0.000 0.000) 1.037 8.319 ( -2.337 0.000 0.000) 2.337 8.459 ( 2.442 0.000 0.000) 2.442 8.510 ( 2.804 0.000 0.000) 2.804 8.580 ( -4.607 0.000 0.000) 4.607 8.654 ( -5.991 0.000 0.000) 5.991 8.708 ( 6.485 0.000 0.000) 6.485 8.825 ( -5.917 0.000 0.000) 5.917 9.287 ( 8.434 0.000 0.000) 8.434 9.365 ( 1.397 0.000 0.000) 1.397 9.440 ( -3.130 0.000 0.000) 3.130 9.444 ( -2.402 0.000 0.000) 2.402 9.837 ( 8.392 0.000 0.000) 8.392 9.883 ( 2.149 0.000 0.000) 2.149 10.050 ( 0.581 0.000 0.000) 0.581 10.092 ( -3.941 0.000 0.000) 3.941 10.194 ( -2.670 0.000 0.000) 2.670 10.221 ( -4.636 0.000 0.000) 4.636 10.394 ( 2.628 0.000 0.000) 2.628 10.443 ( -2.712 0.000 0.000) 2.712 17.749 ( 3.354 0.000 0.000) 3.354 17.782 ( 0.325 0.000 0.000) 0.325 17.911 ( 4.148 0.000 0.000) 4.148 17.918 ( 0.133 0.000 0.000) 0.133 17.928 ( -1.268 0.000 0.000) 1.268 17.987 ( -3.830 0.000 0.000) 3.830 18.146 ( 0.547 0.000 0.000) 0.547 18.153 ( -0.172 0.000 0.000) 0.172 18.259 ( 0.118 0.000 0.000) 0.118 18.274 ( -1.410 0.000 0.000) 1.410 18.592 ( 12.678 0.000 0.000) 12.678 18.609 ( 2.873 0.000 0.000) 2.873 18.696 ( -6.075 0.000 0.000) 6.075 18.847 ( -14.016 0.000 0.000) 14.016 19.466 ( 0.084 0.000 0.000) 0.084 19.473 ( -0.505 0.000 0.000) 0.505 20.228 ( 3.008 0.000 0.000) 3.008 20.292 ( -3.160 0.000 0.000) 3.160 20.334 ( 3.294 0.000 0.000) 3.294 20.373 ( 1.974 0.000 0.000) 1.974 20.398 ( -3.619 0.000 0.000) 3.619 20.413 ( -2.661 0.000 0.000) 2.661 21.071 ( 2.164 0.000 0.000) 2.164 21.084 ( 0.723 0.000 0.000) 0.723 ======================= Grid point 5 (4/36) ======================= q-point: ( 0.00 0.33 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 2.00e-05 2.00e-05 2.00e-05 2.00e-05 2.00e-05 2.00e-05 2.00e-05 2.00e-05 2.00e-05 2.00e-05 2.00e-05 2.00e-05 2.00e-05 2.00e-05 2.00e-05 2.00e-05 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 36 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.206 ( 0.000 9.797 0.000) 9.797 0.227 ( 0.000 10.811 0.000) 10.811 0.385 ( 0.000 -7.237 0.000) 7.237 0.417 ( 0.000 -7.103 0.000) 7.103 0.456 ( 0.000 21.501 0.000) 21.501 0.698 ( 0.000 1.402 0.000) 1.402 0.739 ( 0.000 -2.505 0.000) 2.505 0.811 ( 0.000 3.160 0.000) 3.160 0.837 ( 0.000 -10.959 0.000) 10.959 0.862 ( 0.000 0.115 0.000) 0.115 0.882 ( 0.000 2.981 0.000) 2.981 0.931 ( 0.000 4.882 0.000) 4.882 0.931 ( 0.000 -1.206 0.000) 1.206 0.948 ( 0.000 -2.982 0.000) 2.982 0.954 ( 0.000 4.857 0.000) 4.857 1.003 ( 0.000 -4.917 0.000) 4.917 1.003 ( 0.000 -2.256 0.000) 2.256 1.069 ( 0.000 1.242 0.000) 1.242 1.082 ( 0.000 -6.787 0.000) 6.787 1.089 ( 0.000 0.668 0.000) 0.668 1.171 ( 0.000 -0.176 0.000) 0.176 1.201 ( 0.000 -1.654 0.000) 1.654 1.274 ( 0.000 0.932 0.000) 0.932 1.282 ( 0.000 0.012 0.000) 0.012 1.286 ( 0.000 -0.196 0.000) 0.196 1.304 ( 0.000 -0.897 0.000) 0.897 1.322 ( 0.000 2.343 0.000) 2.343 1.330 ( 0.000 2.591 0.000) 2.591 1.366 ( 0.000 0.383 0.000) 0.383 1.377 ( 0.000 1.620 0.000) 1.620 1.379 ( 0.000 -3.576 0.000) 3.576 1.412 ( 0.000 -1.475 0.000) 1.475 1.425 ( 0.000 -1.662 0.000) 1.662 1.432 ( 0.000 -1.208 0.000) 1.208 1.475 ( 0.000 2.718 0.000) 2.718 1.529 ( 0.000 2.265 0.000) 2.265 1.535 ( 0.000 -3.080 0.000) 3.080 1.572 ( 0.000 -1.639 0.000) 1.639 1.574 ( 0.000 1.408 0.000) 1.408 1.601 ( 0.000 -0.927 0.000) 0.927 1.633 ( 0.000 1.551 0.000) 1.551 1.652 ( 0.000 -0.290 0.000) 0.290 1.674 ( 0.000 6.461 0.000) 6.461 1.726 ( 0.000 1.237 0.000) 1.237 1.757 ( 0.000 -1.219 0.000) 1.219 1.769 ( 0.000 -1.493 0.000) 1.493 1.817 ( 0.000 4.241 0.000) 4.241 1.953 ( 0.000 -6.951 0.000) 6.951 2.017 ( 0.000 4.370 0.000) 4.370 2.093 ( 0.000 -2.563 0.000) 2.563 2.116 ( 0.000 5.067 0.000) 5.067 2.175 ( 0.000 6.537 0.000) 6.537 2.244 ( 0.000 -6.522 0.000) 6.522 2.302 ( 0.000 -5.077 0.000) 5.077 2.416 ( 0.000 2.029 0.000) 2.029 2.438 ( 0.000 0.181 0.000) 0.181 2.473 ( 0.000 1.712 0.000) 1.712 2.550 ( 0.000 -5.321 0.000) 5.321 2.602 ( 0.000 0.876 0.000) 0.876 2.677 ( 0.000 -6.760 0.000) 6.760 2.897 ( 0.000 1.537 0.000) 1.537 2.911 ( 0.000 -0.119 0.000) 0.119 2.944 ( 0.000 3.396 0.000) 3.396 3.020 ( 0.000 -3.434 0.000) 3.434 3.128 ( 0.000 0.799 0.000) 0.799 3.156 ( 0.000 -1.424 0.000) 1.424 3.195 ( 0.000 3.157 0.000) 3.157 3.249 ( 0.000 1.414 0.000) 1.414 3.265 ( 0.000 7.039 0.000) 7.039 3.416 ( 0.000 1.653 0.000) 1.653 3.420 ( 0.000 2.039 0.000) 2.039 3.442 ( 0.000 -7.093 0.000) 7.093 3.528 ( 0.000 5.564 0.000) 5.564 3.591 ( 0.000 6.241 0.000) 6.241 3.628 ( 0.000 -3.558 0.000) 3.558 3.730 ( 0.000 1.883 0.000) 1.883 3.768 ( 0.000 -1.873 0.000) 1.873 3.819 ( 0.000 -15.052 0.000) 15.052 3.933 ( 0.000 4.654 0.000) 4.654 4.022 ( 0.000 5.210 0.000) 5.210 4.053 ( 0.000 -6.438 0.000) 6.438 4.150 ( 0.000 -6.420 0.000) 6.420 4.357 ( 0.000 9.735 0.000) 9.735 4.396 ( 0.000 5.223 0.000) 5.223 4.460 ( 0.000 -1.738 0.000) 1.738 4.540 ( 0.000 -7.228 0.000) 7.228 4.632 ( 0.000 15.770 0.000) 15.770 4.761 ( 0.000 5.772 0.000) 5.772 4.933 ( 0.000 -10.495 0.000) 10.495 4.951 ( 0.000 -13.594 0.000) 13.594 5.530 ( 0.000 7.343 0.000) 7.343 5.653 ( 0.000 -4.462 0.000) 4.462 5.671 ( 0.000 6.977 0.000) 6.977 5.806 ( 0.000 -5.461 0.000) 5.461 6.287 ( 0.000 1.565 0.000) 1.565 6.316 ( 0.000 -1.052 0.000) 1.052 7.697 ( 0.000 1.547 0.000) 1.547 7.730 ( 0.000 -1.336 0.000) 1.336 8.139 ( 0.000 1.636 0.000) 1.636 8.192 ( 0.000 -3.663 0.000) 3.663 8.351 ( 0.000 2.444 0.000) 2.444 8.394 ( 0.000 5.124 0.000) 5.124 8.403 ( 0.000 -2.233 0.000) 2.233 8.479 ( 0.000 -2.973 0.000) 2.973 8.773 ( 0.000 3.333 0.000) 3.333 8.858 ( 0.000 -4.750 0.000) 4.750 9.021 ( 0.000 0.237 0.000) 0.237 9.028 ( 0.000 -0.422 0.000) 0.422 9.050 ( 0.000 4.185 0.000) 4.185 9.121 ( 0.000 -2.620 0.000) 2.620 9.451 ( 0.000 3.051 0.000) 3.051 9.497 ( 0.000 0.099 0.000) 0.099 9.499 ( 0.000 -0.140 0.000) 0.140 9.538 ( 0.000 -5.184 0.000) 5.184 9.900 ( 0.000 6.595 0.000) 6.595 10.018 ( 0.000 -4.522 0.000) 4.522 10.295 ( 0.000 0.805 0.000) 0.805 10.311 ( 0.000 -0.623 0.000) 0.623 10.539 ( 0.000 2.625 0.000) 2.625 10.603 ( 0.000 -3.066 0.000) 3.066 17.671 ( 0.000 1.487 0.000) 1.487 17.706 ( 0.000 -1.704 0.000) 1.704 17.831 ( 0.000 0.700 0.000) 0.700 17.845 ( 0.000 -0.652 0.000) 0.652 17.969 ( 0.000 0.003 0.000) 0.003 17.970 ( 0.000 -0.103 0.000) 0.103 18.130 ( 0.000 1.273 0.000) 1.273 18.149 ( 0.000 -0.553 0.000) 0.553 18.275 ( 0.000 0.336 0.000) 0.336 18.282 ( 0.000 -0.343 0.000) 0.343 18.659 ( 0.000 5.817 0.000) 5.817 18.785 ( 0.000 -5.536 0.000) 5.536 18.939 ( 0.000 7.574 0.000) 7.574 19.102 ( 0.000 -6.652 0.000) 6.652 19.304 ( 0.000 3.286 0.000) 3.286 19.406 ( 0.000 -6.381 0.000) 6.381 20.201 ( 0.000 1.141 0.000) 1.141 20.230 ( 0.000 -1.473 0.000) 1.473 20.321 ( 0.000 0.362 0.000) 0.362 20.325 ( 0.000 0.013 0.000) 0.013 20.587 ( 0.000 5.403 0.000) 5.403 20.686 ( 0.000 -3.652 0.000) 3.652 20.989 ( 0.000 1.211 0.000) 1.211 21.018 ( 0.000 -1.331 0.000) 1.331 ======================= Grid point 6 (5/36) ======================= q-point: ( 0.20 0.33 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 2.00e-05 2.00e-05 2.00e-05 2.00e-05 2.00e-05 2.00e-05 2.00e-05 2.00e-05 2.00e-05 2.00e-05 2.00e-05 2.00e-05 2.00e-05 2.00e-05 2.00e-05 2.00e-05 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 48 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.235 ( 2.656 7.672 0.000) 8.119 0.335 ( 5.385 8.664 0.000) 10.201 0.379 ( 0.528 -4.627 0.000) 4.658 0.497 ( 6.197 -3.965 0.000) 7.357 0.534 ( 8.693 12.294 0.000) 15.057 0.639 ( -4.964 -2.685 0.000) 5.644 0.709 ( -2.305 -2.182 0.000) 3.174 0.814 ( 0.812 0.854 0.000) 1.178 0.832 ( 1.211 -3.654 0.000) 3.849 0.848 ( -0.675 -0.170 0.000) 0.696 0.907 ( -1.813 0.971 0.000) 2.057 0.908 ( -1.601 -0.825 0.000) 1.801 0.961 ( 1.930 5.189 0.000) 5.536 0.969 ( 4.828 -1.577 0.000) 5.079 1.005 ( 0.098 -1.361 0.000) 1.365 1.020 ( 1.002 -0.198 0.000) 1.021 1.033 ( 4.919 -0.318 0.000) 4.929 1.088 ( 0.556 -3.547 0.000) 3.590 1.094 ( 2.173 0.218 0.000) 2.184 1.106 ( 0.947 -0.200 0.000) 0.968 1.181 ( 0.435 -0.458 0.000) 0.632 1.211 ( -2.080 -1.763 0.000) 2.726 1.226 ( -1.896 -0.896 0.000) 2.097 1.231 ( -1.144 -1.174 0.000) 1.639 1.286 ( -0.022 0.666 0.000) 0.667 1.301 ( -1.855 -0.269 0.000) 1.874 1.329 ( -0.511 1.614 0.000) 1.693 1.336 ( -2.707 0.967 0.000) 2.874 1.339 ( 0.062 0.647 0.000) 0.650 1.369 ( -1.607 -0.605 0.000) 1.717 1.369 ( -0.482 -0.447 0.000) 0.658 1.401 ( -0.227 -3.315 0.000) 3.323 1.439 ( 0.652 -0.361 0.000) 0.745 1.443 ( 0.956 -0.561 0.000) 1.108 1.479 ( 1.097 0.772 0.000) 1.341 1.509 ( -2.103 -1.398 0.000) 2.525 1.538 ( 1.072 2.336 0.000) 2.570 1.559 ( -1.226 2.238 0.000) 2.552 1.583 ( 0.196 -1.404 0.000) 1.418 1.592 ( 0.306 -1.125 0.000) 1.166 1.641 ( 0.294 2.022 0.000) 2.044 1.654 ( -0.441 0.390 0.000) 0.588 1.677 ( 0.605 2.229 0.000) 2.310 1.696 ( -2.127 0.469 0.000) 2.178 1.744 ( -0.943 -0.769 0.000) 1.217 1.747 ( -1.606 -1.035 0.000) 1.911 1.798 ( -1.560 3.539 0.000) 3.868 1.896 ( -4.637 -4.470 0.000) 6.441 2.049 ( 2.620 3.473 0.000) 4.351 2.115 ( 1.210 -2.613 0.000) 2.880 2.179 ( 4.946 5.517 0.000) 7.410 2.191 ( 2.975 4.658 0.000) 5.526 2.280 ( -0.286 -2.847 0.000) 2.862 2.293 ( 2.744 -5.491 0.000) 6.139 2.463 ( 1.953 0.575 0.000) 2.036 2.469 ( 3.149 -0.205 0.000) 3.156 2.520 ( 3.837 2.214 0.000) 4.429 2.602 ( 5.053 -5.430 0.000) 7.417 2.631 ( 3.607 0.828 0.000) 3.701 2.689 ( 0.311 -3.781 0.000) 3.794 2.785 ( -5.323 6.305 0.000) 8.252 2.881 ( -3.548 -2.906 0.000) 4.586 2.951 ( -0.991 2.282 0.000) 2.488 2.988 ( -2.326 -1.419 0.000) 2.725 3.047 ( -2.692 2.206 0.000) 3.481 3.071 ( -3.450 -0.199 0.000) 3.455 3.233 ( -1.434 8.918 0.000) 9.033 3.236 ( 1.784 5.476 0.000) 5.759 3.397 ( 3.354 -8.153 0.000) 8.816 3.400 ( -0.613 -4.576 0.000) 4.617 3.474 ( 1.858 -1.597 0.000) 2.450 3.481 ( 3.796 -1.655 0.000) 4.141 3.562 ( 3.387 4.482 0.000) 5.618 3.611 ( -1.265 -1.294 0.000) 1.810 3.624 ( 3.931 5.676 0.000) 6.904 3.720 ( -0.139 0.691 0.000) 0.705 3.774 ( 0.874 -0.965 0.000) 1.302 3.874 ( 3.748 -12.438 0.000) 12.991 3.906 ( -1.371 4.828 0.000) 5.019 3.973 ( -2.574 0.086 0.000) 2.575 4.104 ( 3.089 -1.073 0.000) 3.270 4.176 ( 1.766 -5.564 0.000) 5.838 4.345 ( -0.443 7.265 0.000) 7.278 4.406 ( 0.848 3.307 0.000) 3.414 4.431 ( -3.345 0.052 0.000) 3.345 4.463 ( -3.632 -2.771 0.000) 4.569 4.681 ( 4.413 14.129 0.000) 14.803 4.795 ( 4.211 3.619 0.000) 5.552 4.936 ( 0.604 -9.411 0.000) 9.431 4.961 ( -1.246 -11.231 0.000) 11.300 5.416 ( -9.668 1.063 0.000) 9.726 5.419 ( -10.397 -1.723 0.000) 10.539 5.826 ( 2.722 2.699 0.000) 3.833 5.838 ( 1.510 0.105 0.000) 1.514 6.319 ( 2.919 1.404 0.000) 3.239 6.381 ( 3.501 -5.711 0.000) 6.698 7.707 ( 0.941 1.211 0.000) 1.534 7.732 ( 0.245 -1.065 0.000) 1.093 8.149 ( 1.034 1.499 0.000) 1.821 8.193 ( -0.031 -2.629 0.000) 2.630 8.301 ( -2.663 2.092 0.000) 3.387 8.344 ( -3.758 -1.885 0.000) 4.204 8.465 ( 4.756 4.065 0.000) 6.257 8.535 ( 2.294 -2.065 0.000) 3.087 8.661 ( -6.650 7.159 0.000) 9.772 8.749 ( -10.086 -2.401 0.000) 10.368 8.819 ( -5.651 5.731 0.000) 8.048 8.904 ( -5.637 -2.050 0.000) 5.998 9.150 ( 7.294 3.060 0.000) 7.910 9.248 ( 4.986 -5.856 0.000) 7.691 9.482 ( -1.691 -0.146 0.000) 1.698 9.482 ( -1.567 -0.147 0.000) 1.574 9.649 ( 14.343 4.102 0.000) 14.918 9.784 ( 10.471 -8.215 0.000) 13.309 9.964 ( 7.425 -0.829 0.000) 7.471 10.020 ( 0.443 -3.276 0.000) 3.305 10.259 ( -3.834 0.625 0.000) 3.885 10.272 ( -4.136 -0.356 0.000) 4.151 10.498 ( -3.641 0.807 0.000) 3.729 10.504 ( -7.150 1.609 0.000) 7.329 17.699 ( 2.832 1.360 0.000) 3.141 17.732 ( 2.463 -1.559 0.000) 2.915 17.862 ( 3.067 1.480 0.000) 3.405 17.903 ( 3.836 -2.086 0.000) 4.366 17.957 ( -1.331 -0.052 0.000) 1.332 17.962 ( -0.640 -1.426 0.000) 1.563 18.133 ( 0.353 0.936 0.000) 1.000 18.149 ( -0.045 -0.531 0.000) 0.533 18.289 ( 1.279 1.885 0.000) 2.278 18.322 ( 3.266 -0.982 0.000) 3.411 18.594 ( -9.453 6.660 0.000) 11.564 18.617 ( -2.961 2.025 0.000) 3.587 18.892 ( -6.713 6.932 0.000) 9.650 19.024 ( -8.668 -5.035 0.000) 10.025 19.353 ( 3.088 -4.130 0.000) 5.157 19.390 ( -0.578 -5.991 0.000) 6.018 20.182 ( -1.212 0.799 0.000) 1.451 20.221 ( -1.042 -2.886 0.000) 3.068 20.340 ( 1.720 0.315 0.000) 1.748 20.342 ( 1.590 0.341 0.000) 1.627 20.559 ( -2.692 5.409 0.000) 6.042 20.602 ( -5.698 3.061 0.000) 6.468 21.023 ( 2.990 0.844 0.000) 3.107 21.043 ( 2.236 -0.999 0.000) 2.449 ======================= Grid point 7 (6/36) ======================= q-point: ( 0.40 0.33 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 2.00e-05 2.00e-05 2.00e-05 2.00e-05 2.00e-05 2.00e-05 2.00e-05 2.00e-05 2.00e-05 2.00e-05 2.00e-05 2.00e-05 2.00e-05 2.00e-05 2.00e-05 2.00e-05 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 48 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.286 ( 2.686 3.027 0.000) 4.047 0.333 ( -2.234 -1.028 0.000) 2.459 0.449 ( 4.393 5.555 0.000) 7.082 0.528 ( -3.964 3.785 0.000) 5.481 0.608 ( 2.684 -8.377 0.000) 8.797 0.646 ( -0.796 -6.572 0.000) 6.620 0.754 ( 9.007 4.977 0.000) 10.291 0.831 ( -0.396 -0.845 0.000) 0.933 0.831 ( 0.262 -2.040 0.000) 2.057 0.856 ( -0.306 -2.431 0.000) 2.450 0.884 ( -0.134 1.315 0.000) 1.322 0.889 ( -0.609 0.601 0.000) 0.855 0.990 ( -0.598 3.825 0.000) 3.871 0.990 ( -2.646 2.260 0.000) 3.480 1.007 ( 1.183 3.690 0.000) 3.875 1.027 ( -0.601 2.636 0.000) 2.703 1.081 ( 1.441 0.578 0.000) 1.553 1.089 ( 0.926 -0.179 0.000) 0.943 1.138 ( 1.718 -1.212 0.000) 2.103 1.149 ( 3.166 -0.547 0.000) 3.212 1.154 ( -0.666 -1.172 0.000) 1.348 1.192 ( 0.431 -3.207 0.000) 3.236 1.240 ( -0.704 -0.763 0.000) 1.039 1.242 ( -0.360 -0.899 0.000) 0.968 1.260 ( -1.725 0.027 0.000) 1.725 1.262 ( -1.683 2.827 0.000) 3.291 1.278 ( 0.081 -1.132 0.000) 1.135 1.309 ( -0.784 1.227 0.000) 1.456 1.324 ( -1.960 -0.276 0.000) 1.979 1.325 ( -1.958 -2.280 0.000) 3.005 1.380 ( 0.545 -2.158 0.000) 2.226 1.392 ( -0.666 -2.408 0.000) 2.498 1.444 ( 0.222 0.049 0.000) 0.227 1.450 ( -0.310 -0.544 0.000) 0.626 1.491 ( 0.505 1.418 0.000) 1.506 1.503 ( 0.083 0.315 0.000) 0.326 1.545 ( 0.993 2.051 0.000) 2.278 1.570 ( -0.991 0.055 0.000) 0.993 1.577 ( 2.551 1.397 0.000) 2.908 1.621 ( 0.371 -1.497 0.000) 1.542 1.628 ( -0.586 0.216 0.000) 0.625 1.643 ( 0.063 -0.450 0.000) 0.454 1.661 ( -1.513 -1.606 0.000) 2.206 1.668 ( -1.779 -2.261 0.000) 2.877 1.739 ( 0.451 1.265 0.000) 1.343 1.741 ( 0.730 1.630 0.000) 1.786 1.776 ( -0.183 1.437 0.000) 1.448 1.814 ( -3.739 -1.705 0.000) 4.109 2.090 ( 1.687 1.741 0.000) 2.424 2.115 ( -0.990 -0.573 0.000) 1.144 2.245 ( 3.652 3.046 0.000) 4.755 2.287 ( -0.305 -0.720 0.000) 0.782 2.292 ( 4.562 1.550 0.000) 4.818 2.325 ( 0.578 -1.496 0.000) 1.604 2.489 ( 0.688 -0.403 0.000) 0.797 2.496 ( 0.053 -1.044 0.000) 1.045 2.575 ( 2.560 4.161 0.000) 4.886 2.632 ( -3.364 3.756 0.000) 5.043 2.702 ( 3.299 -3.595 0.000) 4.880 2.719 ( 3.301 -0.825 0.000) 3.402 2.794 ( 3.132 -0.563 0.000) 3.183 2.817 ( -1.729 -2.874 0.000) 3.354 2.911 ( -2.207 1.530 0.000) 2.686 2.928 ( -3.650 0.144 0.000) 3.652 3.031 ( 0.196 0.639 0.000) 0.668 3.039 ( -0.567 -0.164 0.000) 0.590 3.226 ( 0.603 7.148 0.000) 7.174 3.243 ( -0.728 6.373 0.000) 6.414 3.396 ( 0.314 -6.976 0.000) 6.983 3.411 ( -0.798 -7.340 0.000) 7.384 3.498 ( 0.805 -0.333 0.000) 0.871 3.505 ( 0.056 -0.997 0.000) 0.999 3.599 ( 0.105 1.259 0.000) 1.263 3.602 ( 0.397 1.202 0.000) 1.266 3.723 ( 4.003 1.572 0.000) 4.300 3.732 ( 1.092 0.792 0.000) 1.349 3.804 ( 3.125 3.295 0.000) 4.541 3.882 ( -3.163 -1.708 0.000) 3.594 3.913 ( 1.996 1.731 0.000) 2.642 3.948 ( -0.961 -2.962 0.000) 3.114 4.155 ( 2.458 -1.392 0.000) 2.825 4.189 ( -0.741 -3.890 0.000) 3.960 4.353 ( 1.155 3.856 0.000) 4.026 4.380 ( -1.719 1.427 0.000) 2.234 4.416 ( 0.086 -0.158 0.000) 0.180 4.422 ( -1.173 -1.172 0.000) 1.658 4.784 ( 6.623 5.699 0.000) 8.738 4.899 ( -5.048 -4.519 0.000) 6.775 4.903 ( 6.441 1.451 0.000) 6.603 4.959 ( 0.985 -3.751 0.000) 3.878 5.243 ( -7.005 -4.449 0.000) 8.299 5.251 ( -7.148 -6.199 0.000) 9.461 5.840 ( 0.051 4.849 0.000) 4.849 5.845 ( -0.335 3.668 0.000) 3.683 6.373 ( 2.519 -0.633 0.000) 2.598 6.404 ( -0.600 -3.839 0.000) 3.885 7.726 ( 0.880 0.427 0.000) 0.978 7.735 ( -0.101 -0.402 0.000) 0.414 8.172 ( 1.193 1.355 0.000) 1.806 8.188 ( -0.539 0.087 0.000) 0.546 8.274 ( -0.154 -0.336 0.000) 0.370 8.291 ( -1.910 -1.645 0.000) 2.521 8.503 ( -1.690 1.815 0.000) 2.480 8.516 ( -1.143 0.092 0.000) 1.147 8.634 ( 0.869 3.971 0.000) 4.065 8.679 ( 2.523 0.545 0.000) 2.581 8.733 ( -2.313 3.351 0.000) 4.072 8.805 ( -5.525 -2.307 0.000) 5.987 9.294 ( 7.049 0.961 0.000) 7.115 9.333 ( 3.511 -2.539 0.000) 4.333 9.436 ( -3.125 -0.184 0.000) 3.130 9.438 ( -2.761 -0.393 0.000) 2.789 9.856 ( 6.715 1.731 0.000) 6.935 9.884 ( 2.628 -0.419 0.000) 2.661 10.045 ( 2.173 -0.147 0.000) 2.178 10.068 ( 1.492 -2.297 0.000) 2.739 10.178 ( -3.314 -1.200 0.000) 3.524 10.184 ( -3.882 -0.893 0.000) 3.983 10.418 ( -1.592 1.173 0.000) 1.978 10.434 ( -2.687 -0.649 0.000) 2.765 17.758 ( 2.803 0.791 0.000) 2.913 17.775 ( 1.321 -0.686 0.000) 1.488 17.920 ( 1.366 0.872 0.000) 1.620 17.928 ( -0.699 0.495 0.000) 0.857 17.936 ( 0.651 0.581 0.000) 0.872 17.959 ( -0.087 -1.929 0.000) 1.931 18.142 ( 0.523 0.027 0.000) 0.524 18.148 ( -0.111 -0.394 0.000) 0.410 18.308 ( 0.687 3.518 0.000) 3.584 18.331 ( -1.897 2.311 0.000) 2.990 18.597 ( 8.686 0.886 0.000) 8.731 18.613 ( 3.527 -0.036 0.000) 3.527 18.737 ( -8.752 3.570 0.000) 9.452 18.812 ( -12.848 -3.205 0.000) 13.241 19.390 ( 0.924 -4.623 0.000) 4.715 19.393 ( 0.379 -4.521 0.000) 4.537 20.174 ( 0.419 -1.428 0.000) 1.488 20.195 ( -1.572 -3.431 0.000) 3.774 20.369 ( 1.055 0.132 0.000) 1.063 20.370 ( 1.009 0.255 0.000) 1.041 20.514 ( -1.407 5.438 0.000) 5.617 20.524 ( -2.547 5.010 0.000) 5.620 21.072 ( 1.731 0.122 0.000) 1.735 21.078 ( 1.031 -0.445 0.000) 1.123 ======================= Grid point 15 (7/36) ======================= q-point: ( 0.00 0.00 0.10) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 2.00e-05 2.00e-05 2.00e-05 2.00e-05 2.00e-05 2.00e-05 2.00e-05 2.00e-05 2.00e-05 2.00e-05 2.00e-05 2.00e-05 2.00e-05 2.00e-05 2.00e-05 2.00e-05 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 30 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.199 ( 0.000 0.000 11.194) 11.194 0.223 ( 0.000 0.000 11.989) 11.989 0.407 ( 0.000 0.000 20.132) 20.132 0.535 ( 0.000 0.000 4.183) 4.183 0.608 ( 0.000 0.000 9.774) 9.774 0.710 ( 0.000 0.000 2.701) 2.701 0.716 ( 0.000 0.000 -3.015) 3.015 0.762 ( 0.000 0.000 -1.153) 1.153 0.790 ( 0.000 0.000 -1.135) 1.135 0.863 ( 0.000 0.000 1.700) 1.700 0.888 ( 0.000 0.000 0.846) 0.846 0.916 ( 0.000 0.000 2.871) 2.871 0.978 ( 0.000 0.000 2.178) 2.178 0.990 ( 0.000 0.000 -5.062) 5.062 1.018 ( 0.000 0.000 3.510) 3.510 1.024 ( 0.000 0.000 -0.539) 0.539 1.066 ( 0.000 0.000 0.493) 0.493 1.088 ( 0.000 0.000 5.572) 5.572 1.093 ( 0.000 0.000 2.561) 2.561 1.111 ( 0.000 0.000 -4.749) 4.749 1.150 ( 0.000 0.000 0.379) 0.379 1.230 ( 0.000 0.000 -0.928) 0.928 1.245 ( 0.000 0.000 -6.403) 6.403 1.277 ( 0.000 0.000 -1.039) 1.039 1.293 ( 0.000 0.000 1.703) 1.703 1.294 ( 0.000 0.000 -0.444) 0.444 1.303 ( 0.000 0.000 -1.327) 1.327 1.311 ( 0.000 0.000 -2.700) 2.700 1.323 ( 0.000 0.000 1.413) 1.413 1.344 ( 0.000 0.000 -3.668) 3.668 1.403 ( 0.000 0.000 -2.091) 2.091 1.415 ( 0.000 0.000 -1.414) 1.414 1.445 ( 0.000 0.000 0.546) 0.546 1.445 ( 0.000 0.000 -1.459) 1.459 1.468 ( 0.000 0.000 6.904) 6.904 1.491 ( 0.000 0.000 -1.044) 1.044 1.519 ( 0.000 0.000 -0.043) 0.043 1.559 ( 0.000 0.000 -6.026) 6.026 1.571 ( 0.000 0.000 -1.831) 1.831 1.575 ( 0.000 0.000 3.193) 3.193 1.576 ( 0.000 0.000 -0.810) 0.810 1.630 ( 0.000 0.000 3.386) 3.386 1.674 ( 0.000 0.000 -2.496) 2.496 1.696 ( 0.000 0.000 -0.008) 0.008 1.731 ( 0.000 0.000 -2.354) 2.354 1.768 ( 0.000 0.000 -1.381) 1.381 1.775 ( 0.000 0.000 2.539) 2.539 2.060 ( 0.000 0.000 4.761) 4.761 2.112 ( 0.000 0.000 2.130) 2.130 2.120 ( 0.000 0.000 7.004) 7.004 2.208 ( 0.000 0.000 7.439) 7.439 2.335 ( 0.000 0.000 -0.520) 0.520 2.381 ( 0.000 0.000 3.961) 3.961 2.434 ( 0.000 0.000 6.167) 6.167 2.451 ( 0.000 0.000 2.268) 2.268 2.498 ( 0.000 0.000 2.992) 2.992 2.587 ( 0.000 0.000 3.191) 3.191 2.616 ( 0.000 0.000 -0.841) 0.841 2.618 ( 0.000 0.000 1.192) 1.192 2.688 ( 0.000 0.000 0.266) 0.266 2.767 ( 0.000 0.000 1.066) 1.066 2.783 ( 0.000 0.000 -4.627) 4.627 2.849 ( 0.000 0.000 -3.754) 3.754 3.087 ( 0.000 0.000 2.720) 2.720 3.111 ( 0.000 0.000 7.033) 7.033 3.114 ( 0.000 0.000 1.535) 1.535 3.123 ( 0.000 0.000 -1.912) 1.912 3.170 ( 0.000 0.000 4.900) 4.900 3.232 ( 0.000 0.000 6.691) 6.691 3.377 ( 0.000 0.000 -4.210) 4.210 3.395 ( 0.000 0.000 1.660) 1.660 3.497 ( 0.000 0.000 -2.063) 2.063 3.572 ( 0.000 0.000 -3.316) 3.316 3.586 ( 0.000 0.000 8.169) 8.169 3.716 ( 0.000 0.000 9.136) 9.136 3.725 ( 0.000 0.000 3.838) 3.838 3.835 ( 0.000 0.000 -0.737) 0.737 3.872 ( 0.000 0.000 7.297) 7.297 4.035 ( 0.000 0.000 4.184) 4.184 4.194 ( 0.000 0.000 4.564) 4.564 4.253 ( 0.000 0.000 12.585) 12.585 4.273 ( 0.000 0.000 7.477) 7.477 4.319 ( 0.000 0.000 -0.490) 0.490 4.352 ( 0.000 0.000 9.334) 9.334 4.477 ( 0.000 0.000 0.158) 0.158 4.527 ( 0.000 0.000 4.896) 4.896 4.665 ( 0.000 0.000 -3.256) 3.256 5.042 ( 0.000 0.000 -2.754) 2.754 5.160 ( 0.000 0.000 3.300) 3.300 5.188 ( 0.000 0.000 0.873) 0.873 5.196 ( 0.000 0.000 -17.249) 17.249 5.555 ( 0.000 0.000 -6.455) 6.455 5.655 ( 0.000 0.000 3.339) 3.339 5.675 ( 0.000 0.000 -2.469) 2.469 5.866 ( 0.000 0.000 -0.273) 0.273 6.155 ( 0.000 0.000 -10.032) 10.032 7.814 ( 0.000 0.000 6.495) 6.495 7.904 ( 0.000 0.000 13.792) 13.792 8.185 ( 0.000 0.000 6.308) 6.308 8.273 ( 0.000 0.000 -0.305) 0.305 8.287 ( 0.000 0.000 -2.741) 2.741 8.428 ( 0.000 0.000 0.068) 0.068 8.432 ( 0.000 0.000 -0.731) 0.731 8.525 ( 0.000 0.000 2.135) 2.135 8.825 ( 0.000 0.000 4.264) 4.264 8.952 ( 0.000 0.000 1.361) 1.361 8.990 ( 0.000 0.000 -3.769) 3.769 8.996 ( 0.000 0.000 3.156) 3.156 9.123 ( 0.000 0.000 8.010) 8.010 9.132 ( 0.000 0.000 9.032) 9.032 9.501 ( 0.000 0.000 0.414) 0.414 9.525 ( 0.000 0.000 2.996) 2.996 9.565 ( 0.000 0.000 -4.337) 4.337 9.685 ( 0.000 0.000 3.408) 3.408 9.797 ( 0.000 0.000 -0.895) 0.895 10.080 ( 0.000 0.000 1.372) 1.372 10.275 ( 0.000 0.000 -0.999) 0.999 10.360 ( 0.000 0.000 2.173) 2.173 10.362 ( 0.000 0.000 3.800) 3.800 10.484 ( 0.000 0.000 -2.515) 2.515 17.717 ( 0.000 0.000 5.994) 5.994 17.803 ( 0.000 0.000 -1.534) 1.534 17.821 ( 0.000 0.000 -2.480) 2.480 17.966 ( 0.000 0.000 4.067) 4.067 18.025 ( 0.000 0.000 4.351) 4.351 18.045 ( 0.000 0.000 -2.294) 2.294 18.137 ( 0.000 0.000 -1.470) 1.470 18.141 ( 0.000 0.000 2.256) 2.256 18.314 ( 0.000 0.000 -3.632) 3.632 18.317 ( 0.000 0.000 2.793) 2.793 18.611 ( 0.000 0.000 1.357) 1.357 18.784 ( 0.000 0.000 -5.941) 5.941 18.808 ( 0.000 0.000 -4.735) 4.735 19.131 ( 0.000 0.000 -4.579) 4.579 19.176 ( 0.000 0.000 0.129) 0.129 19.326 ( 0.000 0.000 -16.260) 16.260 20.187 ( 0.000 0.000 -0.007) 0.007 20.191 ( 0.000 0.000 0.322) 0.322 20.248 ( 0.000 0.000 0.106) 0.106 20.314 ( 0.000 0.000 -0.348) 0.348 20.346 ( 0.000 0.000 -1.470) 1.470 20.467 ( 0.000 0.000 -4.968) 4.968 20.981 ( 0.000 0.000 0.552) 0.552 21.035 ( 0.000 0.000 0.192) 0.192 ======================= Grid point 16 (8/36) ======================= q-point: ( 0.20 0.00 0.10) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 2.00e-05 2.00e-05 2.00e-05 2.00e-05 2.00e-05 2.00e-05 2.00e-05 2.00e-05 2.00e-05 2.00e-05 2.00e-05 2.00e-05 2.00e-05 2.00e-05 2.00e-05 2.00e-05 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 50 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.286 ( 4.023 0.000 7.977) 8.934 0.295 ( 6.499 0.000 8.844) 10.975 0.486 ( 10.172 0.000 12.263) 15.933 0.547 ( 0.669 0.000 3.783) 3.842 0.582 ( -2.472 0.000 9.656) 9.967 0.728 ( 0.908 0.000 1.572) 1.815 0.736 ( 1.497 0.000 -2.510) 2.923 0.788 ( -0.180 0.000 -1.016) 1.032 0.795 ( 1.783 0.000 1.263) 2.185 0.843 ( -4.115 0.000 -2.710) 4.927 0.869 ( -0.891 0.000 1.174) 1.474 0.885 ( 1.952 0.000 0.273) 1.971 0.971 ( -4.341 0.000 -2.713) 5.119 0.992 ( -1.845 0.000 3.071) 3.583 1.030 ( 2.760 0.000 -1.601) 3.191 1.036 ( 0.135 0.000 2.044) 2.048 1.068 ( 1.755 0.000 0.610) 1.858 1.069 ( 0.123 0.000 3.456) 3.458 1.119 ( 2.142 0.000 -3.000) 3.686 1.156 ( 3.516 0.000 3.025) 4.638 1.159 ( -0.933 0.000 1.221) 1.537 1.207 ( -3.177 0.000 -6.076) 6.856 1.240 ( 0.824 0.000 -0.794) 1.144 1.259 ( -3.875 0.000 -3.033) 4.921 1.267 ( 0.611 0.000 1.505) 1.625 1.298 ( 0.934 0.000 1.473) 1.745 1.299 ( -1.701 0.000 2.247) 2.818 1.317 ( 0.312 0.000 -1.546) 1.577 1.358 ( -0.060 0.000 -3.256) 3.257 1.376 ( -0.952 0.000 -2.492) 2.667 1.386 ( -1.861 0.000 0.104) 1.864 1.401 ( 4.376 0.000 -0.211) 4.381 1.444 ( 0.047 0.000 -1.448) 1.449 1.448 ( 0.357 0.000 1.260) 1.310 1.471 ( 0.405 0.000 1.756) 1.802 1.507 ( 1.714 0.000 -0.465) 1.776 1.511 ( -0.637 0.000 -1.163) 1.327 1.550 ( -1.253 0.000 2.779) 3.048 1.557 ( -1.094 0.000 -1.320) 1.714 1.573 ( 0.809 0.000 -4.355) 4.429 1.612 ( -0.278 0.000 -0.216) 0.352 1.613 ( 1.910 0.000 0.152) 1.916 1.683 ( -1.492 0.000 0.165) 1.501 1.695 ( -0.224 0.000 -1.162) 1.183 1.715 ( 0.554 0.000 -1.600) 1.693 1.760 ( -1.376 0.000 3.124) 3.413 1.768 ( -0.066 0.000 -0.404) 0.410 1.994 ( -5.640 0.000 4.289) 7.085 2.144 ( 4.285 0.000 3.825) 5.744 2.165 ( 3.417 0.000 7.245) 8.010 2.231 ( 1.065 0.000 7.306) 7.383 2.281 ( -1.673 0.000 6.942) 7.141 2.362 ( -0.992 0.000 6.151) 6.230 2.426 ( -1.022 0.000 5.799) 5.888 2.468 ( 1.463 0.000 1.204) 1.895 2.519 ( -1.808 0.000 4.736) 5.069 2.550 ( 1.631 0.000 1.628) 2.304 2.596 ( 0.627 0.000 3.242) 3.302 2.640 ( 2.658 0.000 0.945) 2.821 2.659 ( 3.701 0.000 -1.988) 4.202 2.779 ( 1.574 0.000 1.120) 1.932 2.844 ( -0.727 0.000 -3.241) 3.321 2.865 ( -0.525 0.000 -3.815) 3.851 3.030 ( -6.194 0.000 1.800) 6.451 3.108 ( 4.060 0.000 1.186) 4.230 3.110 ( -0.453 0.000 5.248) 5.268 3.180 ( -1.347 0.000 7.941) 8.054 3.217 ( 2.115 0.000 3.802) 4.350 3.344 ( 7.337 0.000 -9.312) 11.855 3.407 ( 4.197 0.000 -2.807) 5.049 3.477 ( 8.218 0.000 0.624) 8.242 3.494 ( -0.738 0.000 -2.728) 2.826 3.554 ( -2.157 0.000 -3.770) 4.343 3.576 ( 0.743 0.000 8.359) 8.392 3.672 ( -2.932 0.000 9.419) 9.865 3.763 ( 2.824 0.000 3.951) 4.857 3.822 ( -1.697 0.000 -0.010) 1.697 3.880 ( 1.081 0.000 7.523) 7.601 4.006 ( -2.641 0.000 5.357) 5.973 4.173 ( -4.308 0.000 4.566) 6.278 4.268 ( 0.887 0.000 8.115) 8.164 4.278 ( 3.437 0.000 10.077) 10.647 4.359 ( 0.649 0.000 7.652) 7.680 4.432 ( 10.150 0.000 0.959) 10.195 4.487 ( -2.905 0.000 5.403) 6.134 4.489 ( 0.914 0.000 3.273) 3.398 4.618 ( -7.553 0.000 5.343) 9.252 4.819 ( -3.523 0.000 7.450) 8.241 5.014 ( -3.323 0.000 -2.872) 4.392 5.117 ( -4.444 0.000 2.230) 4.972 5.227 ( -0.995 0.000 -13.593) 13.630 5.490 ( -6.689 0.000 -5.683) 8.777 5.689 ( 1.890 0.000 -1.783) 2.599 5.842 ( -2.428 0.000 0.089) 2.430 6.098 ( 16.940 0.000 -20.897) 26.901 6.178 ( 2.269 0.000 -11.338) 11.563 7.793 ( -1.625 0.000 7.000) 7.187 7.875 ( -3.005 0.000 11.392) 11.782 8.172 ( -0.832 0.000 3.536) 3.633 8.276 ( 0.241 0.000 -0.080) 0.254 8.277 ( -2.287 0.000 -1.524) 2.748 8.357 ( -4.324 0.000 -0.299) 4.334 8.456 ( 2.298 0.000 2.013) 3.055 8.596 ( 3.336 0.000 4.176) 5.345 8.631 ( -6.687 0.000 10.001) 12.030 8.798 ( -2.902 0.000 4.799) 5.608 8.872 ( -11.706 0.000 8.712) 14.592 8.955 ( -3.663 0.000 3.715) 5.217 9.202 ( 7.275 0.000 7.395) 10.374 9.309 ( 6.106 0.000 -0.499) 6.126 9.487 ( -1.487 0.000 0.626) 1.613 9.514 ( -0.260 0.000 3.197) 3.208 9.638 ( 12.200 0.000 -0.610) 12.216 9.819 ( 2.373 0.000 -1.294) 2.703 9.945 ( 7.740 0.000 -11.202) 13.616 10.068 ( -1.153 0.000 1.151) 1.630 10.234 ( -3.943 0.000 -1.220) 4.128 10.308 ( -5.265 0.000 0.441) 5.283 10.388 ( 2.654 0.000 2.825) 3.876 10.481 ( -0.469 0.000 -0.692) 0.836 17.727 ( 1.382 0.000 3.504) 3.767 17.805 ( -0.234 0.000 0.290) 0.372 17.841 ( 3.315 0.000 0.447) 3.345 17.954 ( -4.777 0.000 2.572) 5.425 17.965 ( -0.097 0.000 3.871) 3.872 18.080 ( -0.334 0.000 -2.715) 2.735 18.134 ( 0.722 0.000 3.380) 3.456 18.147 ( 1.068 0.000 -1.046) 1.495 18.289 ( -1.122 0.000 -1.055) 1.540 18.374 ( 4.614 0.000 -1.364) 4.812 18.421 ( -12.513 0.000 8.163) 14.941 18.617 ( 1.473 0.000 1.949) 2.443 18.789 ( -6.345 0.000 -2.272) 6.739 19.082 ( -8.261 0.000 0.030) 8.261 19.327 ( 5.640 0.000 -12.321) 13.551 19.335 ( 0.936 0.000 -13.997) 14.028 20.191 ( 0.506 0.000 -0.086) 0.513 20.263 ( 2.130 0.000 -4.642) 5.108 20.263 ( 1.700 0.000 -1.090) 2.019 20.330 ( 1.504 0.000 -0.698) 1.658 20.366 ( 0.967 0.000 -4.013) 4.128 20.437 ( -2.645 0.000 -3.869) 4.686 21.018 ( 3.283 0.000 0.434) 3.311 21.058 ( 2.015 0.000 0.264) 2.032 ======================= Grid point 17 (9/36) ======================= q-point: ( 0.40 0.00 0.10) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 2.00e-05 2.00e-05 2.00e-05 2.00e-05 2.00e-05 2.00e-05 2.00e-05 2.00e-05 2.00e-05 2.00e-05 2.00e-05 2.00e-05 2.00e-05 2.00e-05 2.00e-05 2.00e-05 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 50 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.376 ( 6.289 0.000 5.968) 8.670 0.422 ( 6.424 0.000 5.894) 8.718 0.504 ( -6.104 0.000 8.317) 10.316 0.521 ( -3.372 0.000 4.135) 5.336 0.690 ( 8.595 0.000 1.901) 8.802 0.733 ( 0.656 0.000 -3.742) 3.799 0.760 ( 0.238 0.000 -2.492) 2.503 0.785 ( -0.491 0.000 -2.247) 2.300 0.811 ( -0.314 0.000 0.608) 0.685 0.820 ( 1.990 0.000 1.566) 2.532 0.839 ( -1.532 0.000 0.464) 1.601 0.886 ( -4.150 0.000 -2.444) 4.817 0.935 ( 2.917 0.000 2.019) 3.547 0.984 ( 2.453 0.000 2.184) 3.284 1.008 ( -2.728 0.000 3.275) 4.262 1.063 ( 1.039 0.000 -2.791) 2.978 1.067 ( -5.750 0.000 3.359) 6.659 1.095 ( -2.245 0.000 -0.109) 2.248 1.108 ( 3.749 0.000 -0.128) 3.751 1.154 ( 0.753 0.000 0.933) 1.199 1.157 ( -1.110 0.000 -2.593) 2.820 1.182 ( -3.747 0.000 -1.971) 4.234 1.214 ( 2.721 0.000 1.797) 3.261 1.251 ( -0.811 0.000 0.005) 0.811 1.285 ( 1.381 0.000 1.652) 2.153 1.287 ( 0.315 0.000 0.189) 0.367 1.303 ( 0.060 0.000 0.715) 0.718 1.323 ( -0.833 0.000 1.258) 1.508 1.329 ( 0.125 0.000 -1.148) 1.155 1.338 ( -2.336 0.000 0.134) 2.340 1.421 ( 2.118 0.000 -1.909) 2.851 1.434 ( 0.234 0.000 -0.041) 0.238 1.451 ( 0.640 0.000 -1.903) 2.007 1.456 ( 0.442 0.000 0.935) 1.034 1.477 ( 0.301 0.000 -0.341) 0.455 1.490 ( -1.252 0.000 1.054) 1.637 1.519 ( -0.752 0.000 1.911) 2.054 1.531 ( -1.730 0.000 -1.945) 2.603 1.557 ( 2.632 0.000 -0.203) 2.640 1.606 ( 1.037 0.000 -3.974) 4.107 1.610 ( -0.610 0.000 -1.637) 1.747 1.633 ( 0.020 0.000 -1.452) 1.452 1.648 ( 0.444 0.000 -1.149) 1.231 1.679 ( -1.719 0.000 -2.228) 2.814 1.738 ( 0.272 0.000 1.720) 1.741 1.740 ( -0.481 0.000 3.243) 3.278 1.793 ( 3.672 0.000 2.234) 4.298 1.884 ( -5.774 0.000 3.857) 6.943 2.203 ( 1.431 0.000 9.635) 9.740 2.227 ( -1.123 0.000 8.580) 8.653 2.253 ( 5.849 0.000 5.287) 7.884 2.333 ( 5.290 0.000 4.582) 6.999 2.338 ( -2.795 0.000 5.484) 6.155 2.403 ( -1.722 0.000 5.945) 6.190 2.488 ( 0.542 0.000 -0.509) 0.744 2.499 ( -0.647 0.000 0.782) 1.015 2.586 ( 1.108 0.000 3.163) 3.351 2.598 ( -0.371 0.000 4.031) 4.048 2.710 ( 3.573 0.000 -1.099) 3.738 2.721 ( 2.330 0.000 -2.978) 3.781 2.809 ( 0.633 0.000 0.992) 1.177 2.820 ( -1.598 0.000 -1.277) 2.045 2.851 ( 1.103 0.000 -1.885) 2.184 2.921 ( -5.185 0.000 1.273) 5.339 3.115 ( 1.091 0.000 5.678) 5.781 3.144 ( -1.850 0.000 7.933) 8.145 3.179 ( 3.375 0.000 3.429) 4.811 3.226 ( -1.203 0.000 4.738) 4.888 3.414 ( 2.019 0.000 -8.182) 8.428 3.456 ( -2.841 0.000 -5.666) 6.339 3.472 ( 2.675 0.000 -2.247) 3.493 3.513 ( -1.876 0.000 -1.858) 2.640 3.592 ( 3.133 0.000 9.245) 9.761 3.634 ( -1.720 0.000 9.486) 9.641 3.681 ( 8.146 0.000 -2.205) 8.439 3.777 ( -3.098 0.000 -0.832) 3.208 3.827 ( 4.933 0.000 6.688) 8.311 3.931 ( 4.683 0.000 6.416) 7.943 3.939 ( -5.182 0.000 5.656) 7.671 4.048 ( -7.739 0.000 5.650) 9.582 4.303 ( 2.424 0.000 8.248) 8.597 4.332 ( 0.364 0.000 4.387) 4.402 4.378 ( 2.361 0.000 10.719) 10.976 4.430 ( -2.696 0.000 7.802) 8.255 4.500 ( 0.364 0.000 6.381) 6.391 4.515 ( -1.776 0.000 7.798) 7.998 4.692 ( 14.145 0.000 -2.363) 14.341 4.876 ( 5.855 0.000 -1.079) 5.953 4.909 ( -8.316 0.000 -3.107) 8.877 5.004 ( -7.379 0.000 -0.541) 7.399 5.232 ( 2.488 0.000 -8.548) 8.902 5.337 ( -8.394 0.000 -5.004) 9.773 5.732 ( 2.662 0.000 0.112) 2.665 5.787 ( -3.218 0.000 0.690) 3.291 6.225 ( 2.380 0.000 -14.189) 14.388 6.241 ( 1.616 0.000 -17.576) 17.651 7.777 ( 0.357 0.000 5.637) 5.648 7.812 ( -3.143 0.000 6.811) 7.501 8.172 ( 1.045 0.000 1.894) 2.163 8.212 ( -3.283 0.000 1.540) 3.626 8.283 ( 0.647 0.000 -0.665) 0.928 8.305 ( -1.785 0.000 -1.443) 2.295 8.511 ( 3.687 0.000 4.738) 6.003 8.583 ( -2.158 0.000 5.533) 5.939 8.644 ( 1.340 0.000 6.480) 6.617 8.722 ( -4.985 0.000 6.048) 7.838 8.782 ( 3.153 0.000 6.614) 7.327 8.872 ( -5.117 0.000 4.573) 6.862 9.349 ( 7.188 0.000 6.120) 9.441 9.380 ( 2.663 0.000 1.744) 3.183 9.452 ( -1.838 0.000 1.218) 2.205 9.479 ( -3.399 0.000 4.369) 5.536 9.881 ( 4.140 0.000 -1.863) 4.540 9.888 ( 11.855 0.000 1.640) 11.968 9.962 ( -2.499 0.000 -8.828) 9.175 10.039 ( -2.696 0.000 -0.184) 2.702 10.159 ( -3.003 0.000 -1.128) 3.207 10.187 ( -6.447 0.000 -1.621) 6.647 10.436 ( 2.115 0.000 2.368) 3.175 10.465 ( -1.177 0.000 1.516) 1.919 17.772 ( 3.401 0.000 1.734) 3.817 17.823 ( 0.502 0.000 3.123) 3.163 17.872 ( -2.690 0.000 -2.601) 3.742 17.881 ( -0.191 0.000 0.014) 0.192 17.977 ( 2.173 0.000 2.449) 3.274 18.035 ( -3.356 0.000 0.929) 3.482 18.165 ( 1.478 0.000 1.298) 1.967 18.170 ( 0.958 0.000 1.018) 1.398 18.276 ( 0.005 0.000 0.911) 0.911 18.301 ( -2.975 0.000 4.546) 5.433 18.484 ( 7.210 0.000 -5.142) 8.856 18.638 ( -9.047 0.000 -4.342) 10.035 18.700 ( 7.862 0.000 3.566) 8.633 18.889 ( -11.470 0.000 2.375) 11.714 19.357 ( 1.235 0.000 -10.887) 10.956 19.369 ( 0.224 0.000 -10.139) 10.142 20.212 ( 1.948 0.000 -1.334) 2.361 20.255 ( -2.095 0.000 -3.208) 3.831 20.304 ( 2.493 0.000 -2.451) 3.496 20.349 ( -2.179 0.000 -3.670) 4.268 20.361 ( 1.712 0.000 -1.312) 2.157 20.393 ( -1.914 0.000 -2.029) 2.789 21.074 ( 2.176 0.000 0.330) 2.201 21.087 ( 0.709 0.000 0.351) 0.791 ======================= Grid point 20 (10/36) ======================= q-point: ( 0.00 0.33 0.10) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 2.00e-05 2.00e-05 2.00e-05 2.00e-05 2.00e-05 2.00e-05 2.00e-05 2.00e-05 2.00e-05 2.00e-05 2.00e-05 2.00e-05 2.00e-05 2.00e-05 2.00e-05 2.00e-05 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 45 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.302 ( 0.000 8.117 7.369) 10.963 0.334 ( 0.000 6.317 8.228) 10.373 0.460 ( 0.000 -6.202 4.700) 7.782 0.488 ( 0.000 -8.383 5.422) 9.983 0.560 ( 0.000 12.761 10.188) 16.329 0.714 ( 0.000 -1.914 0.484) 1.974 0.735 ( 0.000 2.828 3.687) 4.647 0.810 ( 0.000 4.528 0.056) 4.529 0.861 ( 0.000 -1.139 3.449) 3.633 0.875 ( 0.000 0.495 1.444) 1.526 0.909 ( 0.000 2.834 1.747) 3.329 0.949 ( 0.000 -2.746 -0.865) 2.879 0.955 ( 0.000 2.407 -0.253) 2.420 0.961 ( 0.000 -1.115 0.581) 1.258 0.991 ( 0.000 -3.897 -0.194) 3.902 0.994 ( 0.000 -1.512 0.853) 1.737 1.037 ( 0.000 -1.239 4.841) 4.997 1.060 ( 0.000 -0.677 2.525) 2.615 1.094 ( 0.000 -0.608 -3.872) 3.919 1.123 ( 0.000 1.890 2.085) 2.814 1.143 ( 0.000 -5.180 1.027) 5.280 1.150 ( 0.000 -0.510 -0.359) 0.624 1.234 ( 0.000 -0.404 -5.201) 5.217 1.248 ( 0.000 -1.250 -4.339) 4.515 1.286 ( 0.000 -1.380 0.137) 1.386 1.292 ( 0.000 -0.842 -1.255) 1.511 1.311 ( 0.000 2.180 -1.559) 2.680 1.324 ( 0.000 2.073 -1.644) 2.645 1.344 ( 0.000 0.857 -0.064) 0.859 1.356 ( 0.000 -1.130 -2.822) 3.039 1.402 ( 0.000 -0.130 -0.190) 0.230 1.412 ( 0.000 -0.447 -1.006) 1.101 1.442 ( 0.000 0.246 3.586) 3.595 1.453 ( 0.000 -0.437 2.126) 2.170 1.463 ( 0.000 -0.313 1.097) 1.141 1.467 ( 0.000 -1.291 -4.086) 4.285 1.522 ( 0.000 0.424 -1.619) 1.674 1.535 ( 0.000 -0.698 -2.529) 2.624 1.570 ( 0.000 0.248 -1.493) 1.513 1.570 ( 0.000 0.548 -0.017) 0.549 1.660 ( 0.000 3.516 1.230) 3.724 1.672 ( 0.000 1.655 1.414) 2.177 1.687 ( 0.000 1.336 -3.353) 3.610 1.707 ( 0.000 0.777 -1.395) 1.596 1.723 ( 0.000 -0.342 -1.549) 1.586 1.745 ( 0.000 -2.573 1.697) 3.083 1.832 ( 0.000 6.612 1.350) 6.748 1.988 ( 0.000 -6.572 3.046) 7.244 2.153 ( 0.000 1.723 5.804) 6.054 2.164 ( 0.000 2.379 3.602) 4.316 2.232 ( 0.000 1.952 6.650) 6.930 2.239 ( 0.000 -4.801 8.182) 9.487 2.280 ( 0.000 -1.648 3.495) 3.864 2.386 ( 0.000 -5.250 8.168) 9.710 2.459 ( 0.000 1.520 4.300) 4.561 2.478 ( 0.000 -0.064 4.275) 4.275 2.501 ( 0.000 0.120 2.917) 2.920 2.541 ( 0.000 -3.379 0.495) 3.415 2.648 ( 0.000 0.429 3.584) 3.610 2.691 ( 0.000 -4.854 1.831) 5.188 2.811 ( 0.000 1.809 -5.943) 6.212 2.830 ( 0.000 0.028 -5.499) 5.499 2.957 ( 0.000 5.324 -2.455) 5.863 3.051 ( 0.000 -3.900 -0.031) 3.900 3.131 ( 0.000 2.699 2.315) 3.556 3.133 ( 0.000 -0.101 -0.424) 0.436 3.165 ( 0.000 4.002 0.497) 4.033 3.234 ( 0.000 -1.499 5.188) 5.401 3.280 ( 0.000 8.859 2.187) 9.125 3.389 ( 0.000 -0.696 -2.332) 2.433 3.403 ( 0.000 2.657 -5.756) 6.340 3.477 ( 0.000 -4.092 -0.586) 4.133 3.591 ( 0.000 4.680 -0.720) 4.735 3.603 ( 0.000 1.627 9.478) 9.616 3.658 ( 0.000 -2.968 4.808) 5.650 3.736 ( 0.000 -7.147 -0.591) 7.171 3.814 ( 0.000 5.531 10.120) 11.532 3.926 ( 0.000 -3.445 7.893) 8.613 4.005 ( 0.000 2.719 5.777) 6.385 4.114 ( 0.000 -5.512 6.119) 8.235 4.174 ( 0.000 2.728 12.356) 12.654 4.258 ( 0.000 -4.075 8.574) 9.493 4.370 ( 0.000 1.537 4.296) 4.563 4.400 ( 0.000 -3.382 1.956) 3.906 4.563 ( 0.000 4.829 7.191) 8.662 4.623 ( 0.000 15.702 -0.556) 15.712 4.715 ( 0.000 4.619 -1.168) 4.765 4.766 ( 0.000 -12.430 11.417) 16.877 4.876 ( 0.000 -10.079 -5.670) 11.564 4.972 ( 0.000 -14.579 1.960) 14.711 5.375 ( 0.000 10.434 -11.643) 15.634 5.559 ( 0.000 -6.901 -9.214) 11.512 5.721 ( 0.000 4.463 2.288) 5.015 5.789 ( 0.000 -1.563 -1.796) 2.381 6.050 ( 0.000 10.879 -14.475) 18.107 6.150 ( 0.000 -1.173 -11.387) 11.448 7.829 ( 0.000 1.735 9.195) 9.357 7.876 ( 0.000 -2.384 12.003) 12.238 8.192 ( 0.000 1.046 5.203) 5.307 8.239 ( 0.000 -3.336 2.611) 4.236 8.326 ( 0.000 3.158 -1.680) 3.577 8.384 ( 0.000 -1.959 -0.716) 2.086 8.438 ( 0.000 1.666 2.588) 3.078 8.496 ( 0.000 -2.728 2.028) 3.399 8.825 ( 0.000 2.085 5.143) 5.549 8.892 ( 0.000 -3.886 3.786) 5.425 9.030 ( 0.000 1.509 -0.400) 1.561 9.037 ( 0.000 1.238 -4.588) 4.752 9.128 ( 0.000 0.397 7.585) 7.595 9.133 ( 0.000 -0.027 8.233) 8.233 9.504 ( 0.000 -0.986 2.823) 2.990 9.504 ( 0.000 -0.080 0.820) 0.824 9.540 ( 0.000 -0.611 0.541) 0.816 9.575 ( 0.000 -3.944 6.898) 7.946 9.882 ( 0.000 6.822 -1.453) 6.974 10.019 ( 0.000 -5.738 0.004) 5.738 10.303 ( 0.000 2.215 0.782) 2.349 10.345 ( 0.000 -1.619 2.912) 3.331 10.487 ( 0.000 3.671 -6.159) 7.170 10.497 ( 0.000 0.990 -3.485) 3.623 17.744 ( 0.000 2.693 6.557) 7.089 17.799 ( 0.000 -0.742 0.183) 0.765 17.818 ( 0.000 -0.168 -2.233) 2.239 17.861 ( 0.000 -7.185 6.530) 9.709 18.008 ( 0.000 0.381 3.241) 3.263 18.021 ( 0.000 -0.465 4.208) 4.234 18.105 ( 0.000 1.232 -0.978) 1.573 18.129 ( 0.000 -0.782 -1.462) 1.658 18.326 ( 0.000 1.005 3.667) 3.802 18.356 ( 0.000 -1.211 5.038) 5.182 18.599 ( 0.000 5.037 -4.867) 7.004 18.724 ( 0.000 -5.492 -5.807) 7.993 18.894 ( 0.000 7.728 -5.463) 9.463 19.080 ( 0.000 -8.768 -4.278) 9.756 19.224 ( 0.000 3.932 -6.637) 7.715 19.288 ( 0.000 -2.800 -9.975) 10.361 20.203 ( 0.000 1.110 0.278) 1.144 20.231 ( 0.000 -1.420 0.140) 1.426 20.310 ( 0.000 1.403 -1.718) 2.218 20.316 ( 0.000 0.160 -0.554) 0.577 20.453 ( 0.000 7.346 -12.554) 14.546 20.495 ( 0.000 1.488 -7.837) 7.977 20.994 ( 0.000 1.128 0.456) 1.217 21.020 ( 0.000 -1.259 0.277) 1.289 ======================= Grid point 21 (11/36) ======================= q-point: ( 0.20 0.33 0.10) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 2.00e-05 2.00e-05 2.00e-05 2.00e-05 2.00e-05 2.00e-05 2.00e-05 2.00e-05 2.00e-05 2.00e-05 2.00e-05 2.00e-05 2.00e-05 2.00e-05 2.00e-05 2.00e-05 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 75 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.335 ( 0.756 3.582 6.283) 7.272 0.395 ( 5.782 7.511 5.758) 11.090 0.489 ( 2.237 -4.309 5.033) 6.993 0.536 ( 5.047 -3.935 4.515) 7.832 0.593 ( 2.620 4.719 6.245) 8.254 0.683 ( -3.220 0.046 4.364) 5.423 0.697 ( -2.283 -1.040 0.618) 2.584 0.811 ( -0.711 1.524 0.337) 1.715 0.833 ( -1.895 1.772 1.219) 2.866 0.879 ( -1.294 -0.427 1.865) 2.309 0.899 ( -2.719 1.693 -1.657) 3.606 0.927 ( 1.356 1.434 0.189) 1.983 0.955 ( 0.882 -2.723 -1.385) 3.180 0.971 ( -0.415 2.373 0.394) 2.441 0.993 ( 2.734 -2.046 1.520) 3.738 1.041 ( 1.218 -2.057 0.341) 2.414 1.063 ( 0.726 1.694 1.652) 2.475 1.080 ( 2.822 -0.124 2.813) 3.987 1.116 ( 2.664 -0.320 -2.383) 3.589 1.132 ( 1.790 -0.517 1.656) 2.492 1.144 ( -0.630 -0.692 1.692) 1.934 1.174 ( 0.739 -3.167 -1.172) 3.456 1.204 ( -0.285 -1.256 -4.202) 4.395 1.261 ( -1.397 -0.839 -2.053) 2.622 1.273 ( -0.943 -0.099 2.342) 2.526 1.297 ( 0.166 -0.236 0.361) 0.462 1.309 ( -0.526 1.524 -0.609) 1.723 1.322 ( 0.232 1.313 -0.979) 1.655 1.341 ( -1.129 -0.599 -1.170) 1.733 1.365 ( 0.517 -1.481 -3.330) 3.681 1.378 ( -0.455 -1.695 1.462) 2.284 1.384 ( -2.062 -0.190 0.167) 2.077 1.439 ( 0.168 0.495 -0.710) 0.882 1.451 ( -0.458 -0.774 0.398) 0.983 1.476 ( 1.515 0.508 0.608) 1.709 1.491 ( 1.208 -0.917 -1.762) 2.325 1.526 ( 0.974 0.825 -1.066) 1.663 1.556 ( -0.856 0.825 -0.492) 1.287 1.563 ( 0.649 0.102 -1.402) 1.548 1.565 ( 1.154 -1.095 -1.045) 1.903 1.628 ( -2.505 1.955 -0.288) 3.190 1.657 ( -1.880 2.415 -1.746) 3.523 1.690 ( -1.580 -0.759 -1.700) 2.442 1.696 ( -1.080 0.684 0.655) 1.436 1.733 ( 1.928 0.653 -1.069) 2.299 1.746 ( 0.623 -1.121 3.320) 3.560 1.814 ( -1.554 5.064 1.023) 5.395 1.939 ( -4.347 -5.256 3.003) 7.453 2.173 ( 1.785 0.301 7.110) 7.337 2.194 ( 2.939 2.564 3.757) 5.415 2.214 ( -0.759 -0.675 8.244) 8.307 2.267 ( 2.994 2.139 6.020) 7.056 2.325 ( 2.892 -3.323 2.933) 5.293 2.376 ( 0.395 -2.692 8.554) 8.976 2.465 ( 0.501 0.576 1.727) 1.888 2.515 ( 2.089 0.147 3.546) 4.118 2.548 ( 3.530 0.242 2.116) 4.123 2.591 ( 5.689 -2.699 0.783) 6.345 2.667 ( 1.542 -0.121 3.277) 3.624 2.711 ( 1.068 -0.694 1.604) 2.048 2.755 ( -2.635 3.026 -2.603) 4.783 2.835 ( -0.160 -0.805 -3.423) 3.520 2.897 ( -2.724 3.025 -2.289) 4.670 2.982 ( -5.926 -3.542 -0.948) 6.969 3.093 ( -0.390 1.201 6.336) 6.461 3.172 ( -0.675 -0.436 4.381) 4.454 3.241 ( 3.071 3.850 -0.080) 4.925 3.261 ( 0.177 5.645 3.007) 6.398 3.320 ( 5.632 -1.924 -3.200) 6.757 3.406 ( 0.455 -2.157 -2.321) 3.201 3.436 ( 2.946 -0.628 -3.661) 4.741 3.501 ( 2.836 -0.561 -3.747) 4.733 3.578 ( -0.596 2.937 5.433) 6.205 3.618 ( 0.812 2.231 4.947) 5.487 3.652 ( 0.741 -0.478 4.848) 4.928 3.749 ( 0.184 -5.381 0.296) 5.393 3.780 ( -1.525 1.178 6.736) 7.006 3.920 ( -0.628 0.709 6.221) 6.292 4.027 ( 1.538 1.199 7.250) 7.507 4.079 ( -1.752 -2.280 8.582) 9.051 4.212 ( 1.241 -2.189 9.802) 10.120 4.279 ( 2.521 -2.432 8.236) 8.950 4.356 ( -0.333 0.469 5.451) 5.482 4.417 ( 0.823 -2.330 3.496) 4.282 4.519 ( -3.274 1.933 6.038) 7.135 4.640 ( -4.610 1.332 7.975) 9.307 4.663 ( 3.728 14.876 -0.842) 15.359 4.789 ( 3.706 -0.297 1.024) 3.856 4.889 ( 1.567 -8.643 -4.051) 9.673 4.964 ( -2.391 -11.963 0.110) 12.200 5.298 ( -6.003 2.382 -7.355) 9.788 5.443 ( -9.735 0.573 -2.070) 9.969 5.800 ( 2.286 -0.153 -4.273) 4.849 5.812 ( 3.586 1.373 -1.688) 4.195 6.059 ( 1.516 -0.640 -15.766) 15.852 6.240 ( 5.449 2.276 -13.101) 14.370 7.810 ( -1.766 1.508 8.230) 8.552 7.854 ( -2.154 -1.701 10.364) 10.721 8.166 ( -1.862 -0.241 1.680) 2.520 8.245 ( 0.147 -1.715 2.911) 3.382 8.303 ( -1.992 1.939 -0.535) 2.831 8.347 ( -2.716 -1.180 0.099) 2.963 8.458 ( 2.989 1.435 2.505) 4.156 8.577 ( 5.747 -1.542 2.396) 6.415 8.704 ( -8.765 3.346 4.402) 10.363 8.818 ( -4.403 0.267 4.676) 6.428 8.887 ( -7.620 2.349 6.482) 10.276 8.940 ( -6.429 -1.466 4.047) 7.737 9.209 ( 5.560 0.496 5.674) 7.959 9.290 ( 8.199 -1.298 3.577) 9.039 9.487 ( -1.705 0.156 1.289) 2.143 9.512 ( -0.541 -0.214 2.881) 2.939 9.621 ( 13.609 -0.939 -3.335) 14.043 9.795 ( 9.766 -4.110 2.101) 10.802 9.899 ( 1.872 3.204 -3.587) 5.161 10.031 ( 1.740 -3.872 -0.290) 4.254 10.255 ( -4.317 1.389 0.551) 4.568 10.318 ( -5.937 0.140 2.186) 6.328 10.388 ( -3.279 -0.302 -3.365) 4.708 10.529 ( -0.174 2.182 -1.372) 2.583 17.737 ( 0.465 0.770 3.013) 3.145 17.792 ( 0.094 -0.909 1.819) 2.036 17.853 ( 3.202 1.234 0.372) 3.452 17.903 ( 1.380 -3.482 2.917) 4.748 17.991 ( -0.952 1.369 3.484) 3.863 18.027 ( 1.060 -3.067 3.559) 4.817 18.104 ( -0.050 1.757 -1.343) 2.212 18.142 ( 1.001 -0.916 -1.589) 2.089 18.337 ( 0.980 0.598 2.498) 2.750 18.368 ( 0.579 -0.566 4.990) 5.055 18.498 ( -7.002 4.833 -6.344) 10.612 18.648 ( -2.484 1.556 0.103) 2.932 18.857 ( -7.585 4.487 -3.782) 9.590 19.046 ( -6.628 -3.085 1.225) 7.413 19.168 ( 1.674 -6.378 -14.429) 15.864 19.358 ( 2.772 -1.009 -6.506) 7.144 20.182 ( -1.534 0.598 0.075) 1.648 20.221 ( -0.796 -2.275 0.030) 2.410 20.322 ( 1.317 1.194 -2.060) 2.721 20.332 ( 1.280 0.298 -1.024) 1.666 20.457 ( -0.751 4.453 -9.491) 10.510 20.481 ( -1.241 2.909 -7.136) 7.805 21.026 ( 2.876 0.719 0.348) 2.984 21.047 ( 2.386 -0.874 0.358) 2.566 ======================= Grid point 22 (12/36) ======================= q-point: ( 0.40 0.33 0.10) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 2.00e-05 2.00e-05 2.00e-05 2.00e-05 2.00e-05 2.00e-05 2.00e-05 2.00e-05 2.00e-05 2.00e-05 2.00e-05 2.00e-05 2.00e-05 2.00e-05 2.00e-05 2.00e-05 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 75 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.358 ( 1.528 -1.160 5.714) 6.027 0.481 ( 3.986 4.593 5.066) 7.915 0.523 ( -0.364 1.753 7.796) 7.999 0.558 ( -3.215 2.513 2.901) 5.006 0.631 ( 3.291 -6.826 1.718) 7.770 0.650 ( 1.011 -4.430 0.058) 4.544 0.698 ( 0.024 -1.534 -3.084) 3.444 0.736 ( -5.380 -0.673 -0.852) 5.488 0.842 ( 2.130 1.296 -1.826) 3.090 0.864 ( 1.104 1.051 -0.006) 1.524 0.895 ( 0.045 2.756 0.997) 2.931 0.913 ( -1.703 0.835 -1.723) 2.563 0.964 ( 0.413 0.463 3.111) 3.172 1.001 ( 2.344 2.995 1.311) 4.023 1.023 ( -0.462 -1.368 -4.595) 4.816 1.045 ( 0.402 0.716 2.094) 2.249 1.095 ( 2.482 1.616 1.578) 3.356 1.101 ( -2.951 0.903 1.557) 3.457 1.122 ( 0.711 0.096 0.301) 0.778 1.138 ( -0.115 -0.373 1.038) 1.109 1.156 ( 0.521 -0.212 -0.335) 0.655 1.200 ( 1.379 1.412 2.088) 2.873 1.220 ( 0.877 -2.264 -0.402) 2.461 1.233 ( -1.221 1.382 -1.303) 2.257 1.264 ( 0.670 -0.491 1.423) 1.648 1.286 ( -1.090 -0.586 0.525) 1.345 1.293 ( -0.678 -0.727 0.152) 1.005 1.306 ( -1.062 -1.858 -0.382) 2.174 1.333 ( 0.611 0.267 1.661) 1.790 1.342 ( -2.074 0.214 1.185) 2.398 1.380 ( 0.500 -2.167 -1.479) 2.671 1.384 ( 0.279 -2.666 0.121) 2.683 1.429 ( -0.794 -0.494 -2.261) 2.447 1.466 ( 1.113 -0.408 0.205) 1.203 1.496 ( -0.127 0.110 0.086) 0.189 1.501 ( 1.521 0.623 -1.063) 1.957 1.539 ( -1.302 1.550 -0.229) 2.038 1.559 ( 1.496 1.426 -1.009) 2.300 1.575 ( 1.464 0.827 -0.388) 1.726 1.586 ( -0.340 -0.611 -3.130) 3.207 1.601 ( 0.335 -0.930 -1.406) 1.719 1.618 ( -1.773 1.295 -0.377) 2.228 1.647 ( -1.544 -1.254 -0.896) 2.182 1.669 ( -1.808 -0.766 0.511) 2.029 1.755 ( 0.517 0.690 1.304) 1.564 1.780 ( 2.012 -0.540 3.043) 3.688 1.791 ( -0.566 3.519 0.327) 3.579 1.864 ( -3.067 -2.076 2.848) 4.672 2.188 ( -0.387 -0.889 9.470) 9.519 2.206 ( 0.372 -0.661 7.548) 7.586 2.250 ( 2.149 -0.394 3.812) 4.394 2.343 ( 3.680 1.149 4.626) 6.022 2.362 ( 1.216 0.843 3.266) 3.586 2.399 ( 0.999 -0.326 6.850) 6.930 2.460 ( -0.901 -0.146 0.824) 1.230 2.540 ( 0.670 0.400 2.007) 2.154 2.607 ( 2.604 1.885 2.379) 3.999 2.656 ( -2.145 4.401 2.510) 5.501 2.698 ( 3.904 -1.710 0.110) 4.263 2.717 ( 1.010 -1.167 0.422) 1.600 2.789 ( 3.170 0.326 -0.379) 3.210 2.825 ( -0.563 -1.546 0.643) 1.767 2.851 ( -2.195 1.640 -2.631) 3.799 2.895 ( -2.940 -2.216 -1.742) 4.073 3.081 ( -0.633 -1.083 6.589) 6.707 3.155 ( -0.641 0.442 4.607) 4.673 3.255 ( 0.121 5.216 4.223) 6.712 3.281 ( 0.703 4.521 2.025) 5.004 3.367 ( 0.093 -4.374 -1.737) 4.707 3.420 ( 0.791 -3.540 -1.843) 4.069 3.460 ( 0.196 0.025 -4.465) 4.469 3.534 ( 0.169 0.776 -1.423) 1.630 3.608 ( 2.825 1.517 6.708) 7.435 3.629 ( 0.578 0.134 7.182) 7.207 3.692 ( 1.588 -0.589 -0.895) 1.916 3.718 ( -1.192 -2.666 0.646) 2.991 3.805 ( 1.927 -1.261 0.825) 2.446 3.943 ( 3.678 1.517 6.511) 7.630 4.015 ( -1.816 3.574 7.681) 8.665 4.041 ( -3.740 -0.208 8.115) 8.937 4.219 ( 0.358 -3.722 6.845) 7.800 4.326 ( 1.502 -3.815 5.665) 6.994 4.367 ( 1.008 0.587 11.301) 11.361 4.425 ( 0.097 -1.388 4.701) 4.903 4.474 ( -1.353 2.243 6.137) 6.672 4.602 ( -0.348 3.020 9.182) 9.672 4.760 ( 6.255 5.793 -2.267) 8.821 4.869 ( 0.980 -1.494 -3.031) 3.518 4.876 ( -2.141 -2.988 -2.210) 4.289 4.955 ( 3.672 -2.974 -0.301) 4.735 5.172 ( -6.616 -2.643 -4.034) 8.187 5.277 ( -6.517 -3.515 -0.512) 7.422 5.799 ( -0.181 4.819 -3.237) 5.808 5.868 ( 1.114 3.878 0.846) 4.123 6.096 ( 1.579 -5.967 -18.950) 19.930 6.292 ( 0.765 0.679 -13.654) 13.692 7.781 ( -0.930 0.257 6.124) 6.200 7.812 ( -1.666 -0.001 6.847) 7.047 8.142 ( -0.661 -1.100 -0.289) 1.315 8.246 ( 0.220 0.528 1.597) 1.696 8.266 ( -1.637 0.296 -0.329) 1.696 8.314 ( -0.788 -0.029 1.211) 1.445 8.514 ( 2.286 0.220 4.075) 4.678 8.604 ( -2.859 1.387 3.799) 4.953 8.661 ( 2.373 1.687 4.787) 5.603 8.753 ( 0.222 -2.433 5.492) 6.011 8.782 ( -3.584 4.098 5.536) 7.764 8.861 ( -3.451 -1.273 4.861) 6.095 9.315 ( 4.993 -1.555 3.034) 6.046 9.406 ( 4.487 1.078 6.076) 7.630 9.441 ( -2.782 -0.458 1.852) 3.373 9.487 ( -2.036 0.193 4.281) 4.744 9.883 ( 8.232 0.203 -0.973) 8.292 9.897 ( 7.863 0.121 -1.554) 8.016 9.921 ( -0.190 -1.395 -3.766) 4.021 10.069 ( 0.288 0.864 -3.188) 3.315 10.142 ( -9.091 -1.098 -2.707) 9.549 10.184 ( -3.368 0.250 1.482) 3.688 10.371 ( -0.102 -2.597 1.890) 3.214 10.515 ( -0.681 1.594 1.692) 2.422 17.766 ( 2.111 -0.344 1.677) 2.718 17.824 ( 2.369 0.016 2.345) 3.333 17.856 ( -1.741 -0.615 -2.691) 3.263 17.897 ( -1.895 0.532 0.194) 1.978 18.000 ( 1.829 2.093 3.174) 4.219 18.046 ( -0.358 -0.365 5.013) 5.039 18.120 ( 1.881 -1.001 -0.985) 2.347 18.152 ( -0.162 -1.403 -2.289) 2.689 18.333 ( -1.914 2.094 4.410) 5.244 18.354 ( -0.285 3.253 1.217) 3.485 18.490 ( 6.142 0.772 -5.634) 8.370 18.664 ( -10.062 1.860 -4.419) 11.146 18.695 ( 5.679 -0.480 2.541) 6.239 18.868 ( -10.602 -1.376 2.822) 11.057 19.221 ( 1.911 -6.193 -12.521) 14.100 19.385 ( 0.552 -1.006 -5.158) 5.284 20.161 ( -0.623 -1.445 -0.680) 1.714 20.208 ( -0.506 -2.471 0.806) 2.648 20.346 ( 0.761 1.420 -2.462) 2.942 20.358 ( 1.463 0.098 -1.437) 2.053 20.426 ( -1.725 3.130 -7.003) 7.862 20.459 ( -0.829 3.966 -5.626) 6.933 21.072 ( 1.537 -0.126 0.249) 1.562 21.086 ( 1.293 -0.096 0.537) 1.404 ======================= Grid point 30 (13/36) ======================= q-point: ( 0.00 0.00 0.20) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 2.00e-05 2.00e-05 2.00e-05 2.00e-05 2.00e-05 2.00e-05 2.00e-05 2.00e-05 2.00e-05 2.00e-05 2.00e-05 2.00e-05 2.00e-05 2.00e-05 2.00e-05 2.00e-05 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 36 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.419 ( 0.000 0.000 11.021) 11.021 0.456 ( 0.000 0.000 11.558) 11.558 0.636 ( 0.000 0.000 5.757) 5.757 0.673 ( 0.000 0.000 -0.181) 0.181 0.728 ( 0.000 0.000 2.054) 2.054 0.761 ( 0.000 0.000 15.569) 15.569 0.773 ( 0.000 0.000 0.288) 0.288 0.774 ( 0.000 0.000 1.108) 1.108 0.780 ( 0.000 0.000 3.874) 3.874 0.904 ( 0.000 0.000 -4.078) 4.078 0.915 ( 0.000 0.000 3.499) 3.499 0.920 ( 0.000 0.000 2.911) 2.911 0.933 ( 0.000 0.000 -0.972) 0.972 0.996 ( 0.000 0.000 -2.915) 2.915 1.009 ( 0.000 0.000 1.371) 1.371 1.016 ( 0.000 0.000 -3.385) 3.385 1.066 ( 0.000 0.000 -8.030) 8.030 1.090 ( 0.000 0.000 2.739) 2.739 1.101 ( 0.000 0.000 2.969) 2.969 1.170 ( 0.000 0.000 2.845) 2.845 1.186 ( 0.000 0.000 -2.547) 2.547 1.188 ( 0.000 0.000 5.188) 5.188 1.213 ( 0.000 0.000 -1.962) 1.962 1.237 ( 0.000 0.000 -3.144) 3.144 1.261 ( 0.000 0.000 -0.172) 0.172 1.272 ( 0.000 0.000 -1.448) 1.448 1.272 ( 0.000 0.000 4.066) 4.066 1.329 ( 0.000 0.000 1.673) 1.673 1.331 ( 0.000 0.000 -0.777) 0.777 1.336 ( 0.000 0.000 0.305) 0.305 1.359 ( 0.000 0.000 -1.248) 1.248 1.396 ( 0.000 0.000 -1.092) 1.092 1.411 ( 0.000 0.000 -1.518) 1.518 1.416 ( 0.000 0.000 -7.434) 7.434 1.444 ( 0.000 0.000 -0.715) 0.715 1.464 ( 0.000 0.000 -1.122) 1.122 1.520 ( 0.000 0.000 -0.364) 0.364 1.529 ( 0.000 0.000 -2.251) 2.251 1.556 ( 0.000 0.000 1.457) 1.457 1.576 ( 0.000 0.000 0.139) 0.139 1.629 ( 0.000 0.000 1.810) 1.810 1.631 ( 0.000 0.000 -2.100) 2.100 1.684 ( 0.000 0.000 -0.367) 0.367 1.687 ( 0.000 0.000 -2.468) 2.468 1.699 ( 0.000 0.000 2.779) 2.779 1.741 ( 0.000 0.000 1.133) 1.133 1.852 ( 0.000 0.000 3.089) 3.089 2.105 ( 0.000 0.000 0.012) 0.012 2.162 ( 0.000 0.000 0.039) 0.039 2.234 ( 0.000 0.000 4.224) 4.224 2.342 ( 0.000 0.000 3.878) 3.878 2.358 ( 0.000 0.000 7.603) 7.603 2.486 ( 0.000 0.000 3.094) 3.094 2.522 ( 0.000 0.000 7.221) 7.221 2.541 ( 0.000 0.000 2.459) 2.459 2.546 ( 0.000 0.000 1.078) 1.078 2.588 ( 0.000 0.000 -3.523) 3.523 2.649 ( 0.000 0.000 1.094) 1.094 2.664 ( 0.000 0.000 7.809) 7.809 2.706 ( 0.000 0.000 1.682) 1.682 2.777 ( 0.000 0.000 2.133) 2.133 2.809 ( 0.000 0.000 3.045) 3.045 2.819 ( 0.000 0.000 1.903) 1.903 3.088 ( 0.000 0.000 -1.803) 1.803 3.126 ( 0.000 0.000 0.144) 0.144 3.154 ( 0.000 0.000 4.373) 4.373 3.239 ( 0.000 0.000 6.868) 6.868 3.305 ( 0.000 0.000 7.906) 7.906 3.336 ( 0.000 0.000 1.116) 1.116 3.355 ( 0.000 0.000 5.183) 5.183 3.401 ( 0.000 0.000 -8.264) 8.264 3.476 ( 0.000 0.000 7.258) 7.258 3.533 ( 0.000 0.000 1.884) 1.884 3.801 ( 0.000 0.000 14.161) 14.161 3.849 ( 0.000 0.000 8.566) 8.566 3.866 ( 0.000 0.000 4.601) 4.601 3.960 ( 0.000 0.000 14.076) 14.076 4.035 ( 0.000 0.000 8.644) 8.644 4.107 ( 0.000 0.000 3.566) 3.566 4.305 ( 0.000 0.000 -0.613) 0.613 4.324 ( 0.000 0.000 7.853) 7.853 4.452 ( 0.000 0.000 9.645) 9.645 4.477 ( 0.000 0.000 1.334) 1.334 4.528 ( 0.000 0.000 7.806) 7.806 4.587 ( 0.000 0.000 18.517) 18.517 4.609 ( 0.000 0.000 -1.976) 1.976 4.629 ( 0.000 0.000 4.533) 4.533 4.856 ( 0.000 0.000 -15.454) 15.454 4.995 ( 0.000 0.000 -1.674) 1.674 5.185 ( 0.000 0.000 -1.556) 1.556 5.220 ( 0.000 0.000 2.628) 2.628 5.419 ( 0.000 0.000 -6.830) 6.830 5.613 ( 0.000 0.000 -3.855) 3.855 5.691 ( 0.000 0.000 0.895) 0.895 5.850 ( 0.000 0.000 -1.232) 1.232 5.946 ( 0.000 0.000 -10.473) 10.473 7.973 ( 0.000 0.000 9.148) 9.148 8.136 ( 0.000 0.000 8.049) 8.049 8.257 ( 0.000 0.000 0.083) 0.083 8.258 ( 0.000 0.000 -1.297) 1.297 8.369 ( 0.000 0.000 11.890) 11.890 8.435 ( 0.000 0.000 0.775) 0.775 8.437 ( 0.000 0.000 1.719) 1.719 8.590 ( 0.000 0.000 4.047) 4.047 8.894 ( 0.000 0.000 -5.865) 5.865 8.942 ( 0.000 0.000 7.270) 7.270 8.989 ( 0.000 0.000 2.183) 2.183 9.090 ( 0.000 0.000 6.361) 6.361 9.295 ( 0.000 0.000 9.053) 9.053 9.315 ( 0.000 0.000 9.292) 9.292 9.490 ( 0.000 0.000 -2.668) 2.668 9.543 ( 0.000 0.000 4.469) 4.469 9.607 ( 0.000 0.000 5.260) 5.260 9.763 ( 0.000 0.000 4.354) 4.354 9.776 ( 0.000 0.000 -0.862) 0.862 10.117 ( 0.000 0.000 2.408) 2.408 10.254 ( 0.000 0.000 -1.002) 1.002 10.413 ( 0.000 0.000 2.839) 2.839 10.429 ( 0.000 0.000 -2.960) 2.960 10.432 ( 0.000 0.000 2.906) 2.906 17.757 ( 0.000 0.000 -3.696) 3.696 17.767 ( 0.000 0.000 -3.143) 3.143 17.853 ( 0.000 0.000 6.941) 6.941 17.993 ( 0.000 0.000 -2.970) 2.970 18.032 ( 0.000 0.000 1.982) 1.982 18.110 ( 0.000 0.000 -0.910) 0.910 18.111 ( 0.000 0.000 4.068) 4.068 18.187 ( 0.000 0.000 2.119) 2.119 18.271 ( 0.000 0.000 0.476) 0.476 18.383 ( 0.000 0.000 3.943) 3.943 18.629 ( 0.000 0.000 0.318) 0.318 18.640 ( 0.000 0.000 -8.335) 8.335 18.692 ( 0.000 0.000 -6.567) 6.567 18.927 ( 0.000 0.000 -23.157) 23.157 19.004 ( 0.000 0.000 -8.294) 8.294 19.152 ( 0.000 0.000 -2.909) 2.909 20.188 ( 0.000 0.000 0.181) 0.181 20.207 ( 0.000 0.000 1.398) 1.398 20.253 ( 0.000 0.000 0.465) 0.465 20.300 ( 0.000 0.000 -1.062) 1.062 20.311 ( 0.000 0.000 -1.935) 1.935 20.354 ( 0.000 0.000 -5.896) 5.896 20.996 ( 0.000 0.000 0.840) 0.840 21.040 ( 0.000 0.000 0.324) 0.324 ======================= Grid point 31 (14/36) ======================= q-point: ( 0.20 0.00 0.20) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 2.00e-05 2.00e-05 2.00e-05 2.00e-05 2.00e-05 2.00e-05 2.00e-05 2.00e-05 2.00e-05 2.00e-05 2.00e-05 2.00e-05 2.00e-05 2.00e-05 2.00e-05 2.00e-05 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 52 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.459 ( 0.994 0.000 9.792) 9.842 0.481 ( 2.435 0.000 9.575) 9.880 0.607 ( -1.074 0.000 2.775) 2.975 0.681 ( 0.923 0.000 4.271) 4.369 0.716 ( -1.501 0.000 3.639) 3.937 0.739 ( -3.733 0.000 -0.076) 3.734 0.771 ( -4.352 0.000 -1.380) 4.566 0.791 ( 2.539 0.000 8.679) 9.043 0.822 ( 1.017 0.000 1.637) 1.927 0.840 ( 4.003 0.000 2.738) 4.850 0.896 ( -0.241 0.000 1.988) 2.002 0.906 ( -1.024 0.000 2.603) 2.797 0.911 ( -4.376 0.000 -3.688) 5.723 0.991 ( -0.955 0.000 -1.052) 1.421 1.043 ( 0.053 0.000 1.953) 1.954 1.052 ( 4.244 0.000 -2.721) 5.042 1.088 ( -0.559 0.000 1.669) 1.760 1.097 ( 2.434 0.000 1.640) 2.935 1.115 ( 1.153 0.000 -2.461) 2.718 1.158 ( -1.787 0.000 -2.870) 3.381 1.176 ( 1.646 0.000 5.458) 5.701 1.206 ( -0.251 0.000 0.332) 0.417 1.209 ( 1.381 0.000 2.078) 2.495 1.235 ( 0.327 0.000 -1.982) 2.009 1.253 ( 1.263 0.000 -1.947) 2.321 1.287 ( 0.508 0.000 0.272) 0.576 1.313 ( -0.789 0.000 -0.092) 0.794 1.318 ( 1.258 0.000 1.256) 1.778 1.321 ( -0.573 0.000 0.019) 0.573 1.355 ( -0.905 0.000 -0.512) 1.040 1.380 ( -1.272 0.000 -0.651) 1.429 1.389 ( 2.283 0.000 -2.607) 3.465 1.393 ( -0.943 0.000 -2.423) 2.600 1.427 ( 3.144 0.000 -3.791) 4.925 1.460 ( 0.577 0.000 -0.261) 0.633 1.481 ( 1.605 0.000 -1.430) 2.150 1.514 ( 0.031 0.000 -2.357) 2.357 1.537 ( -3.123 0.000 1.788) 3.599 1.544 ( -0.342 0.000 -0.854) 0.920 1.579 ( 1.160 0.000 1.495) 1.892 1.603 ( -1.446 0.000 -1.069) 1.799 1.635 ( 0.402 0.000 0.057) 0.406 1.651 ( -0.631 0.000 -2.670) 2.743 1.694 ( -0.633 0.000 3.166) 3.228 1.740 ( 1.650 0.000 -2.251) 2.791 1.746 ( 2.161 0.000 3.855) 4.419 1.826 ( -2.424 0.000 2.308) 3.347 2.048 ( -5.071 0.000 1.096) 5.188 2.218 ( 5.793 0.000 0.931) 5.867 2.284 ( 4.752 0.000 4.210) 6.348 2.348 ( 0.996 0.000 4.846) 4.947 2.375 ( 1.105 0.000 7.152) 7.237 2.490 ( -0.186 0.000 1.367) 1.380 2.502 ( -1.812 0.000 5.315) 5.615 2.549 ( 0.512 0.000 5.117) 5.142 2.559 ( 0.367 0.000 -0.494) 0.615 2.597 ( 1.615 0.000 1.149) 1.982 2.657 ( 1.059 0.000 1.501) 1.837 2.682 ( 0.232 0.000 3.352) 3.360 2.684 ( 1.631 0.000 6.825) 7.017 2.790 ( 1.507 0.000 0.543) 1.602 2.832 ( 1.160 0.000 2.592) 2.840 2.890 ( 2.683 0.000 4.588) 5.315 3.034 ( -5.059 0.000 -0.585) 5.093 3.087 ( 3.405 0.000 -2.808) 4.414 3.230 ( -0.812 0.000 6.657) 6.706 3.267 ( 4.849 0.000 3.911) 6.230 3.294 ( -0.717 0.000 1.743) 1.885 3.342 ( -1.458 0.000 4.159) 4.407 3.382 ( 4.399 0.000 2.507) 5.064 3.411 ( 0.136 0.000 -2.846) 2.849 3.516 ( 4.755 0.000 4.122) 6.293 3.533 ( -0.040 0.000 1.751) 1.751 3.809 ( 0.933 0.000 14.887) 14.916 3.826 ( -3.560 0.000 4.814) 5.987 3.874 ( 3.406 0.000 7.883) 8.587 3.940 ( -1.971 0.000 13.316) 13.461 4.076 ( 3.034 0.000 11.199) 11.603 4.115 ( -0.470 0.000 5.653) 5.673 4.297 ( -2.507 0.000 8.355) 8.723 4.378 ( 7.150 0.000 -0.847) 7.200 4.430 ( -2.670 0.000 3.958) 4.774 4.477 ( 3.174 0.000 7.975) 8.583 4.550 ( 0.676 0.000 8.327) 8.355 4.592 ( -0.375 0.000 3.512) 3.532 4.625 ( 3.435 0.000 12.784) 13.237 4.636 ( -0.702 0.000 -0.203) 0.730 4.848 ( -0.560 0.000 -8.409) 8.428 4.967 ( -3.507 0.000 -1.433) 3.788 5.054 ( -6.326 0.000 -0.049) 6.326 5.150 ( -7.236 0.000 1.120) 7.322 5.368 ( -5.399 0.000 -6.253) 8.261 5.643 ( 3.559 0.000 -2.743) 4.493 5.838 ( -1.406 0.000 -0.524) 1.500 5.842 ( 9.063 0.000 -8.163) 12.197 5.943 ( -0.169 0.000 -11.672) 11.673 7.955 ( -1.713 0.000 9.471) 9.625 8.095 ( -5.114 0.000 9.833) 11.084 8.241 ( -2.494 0.000 2.370) 3.440 8.251 ( -0.739 0.000 -0.235) 0.776 8.273 ( -2.591 0.000 0.871) 2.733 8.363 ( -5.559 0.000 0.846) 5.623 8.537 ( 5.341 0.000 6.119) 8.122 8.654 ( 4.980 0.000 2.360) 5.511 8.760 ( -5.228 0.000 4.508) 6.903 8.917 ( -2.784 0.000 6.960) 7.496 9.014 ( -6.343 0.000 3.909) 7.451 9.058 ( -3.082 0.000 6.596) 7.280 9.344 ( 6.862 0.000 4.521) 8.217 9.370 ( 6.870 0.000 8.996) 11.319 9.524 ( 5.561 0.000 -4.636) 7.240 9.532 ( -1.105 0.000 4.538) 4.671 9.628 ( 0.801 0.000 5.641) 5.698 9.782 ( 0.508 0.000 -2.106) 2.166 9.904 ( 9.587 0.000 2.475) 9.901 10.102 ( -1.450 0.000 2.308) 2.726 10.213 ( -3.768 0.000 -0.878) 3.869 10.321 ( -6.583 0.000 0.626) 6.613 10.440 ( 0.910 0.000 2.153) 2.338 10.471 ( 1.501 0.000 -0.288) 1.529 17.754 ( 0.345 0.000 -1.723) 1.757 17.775 ( 1.142 0.000 -2.435) 2.689 17.888 ( 2.704 0.000 3.627) 4.524 17.996 ( -0.067 0.000 -2.869) 2.870 18.036 ( -6.664 0.000 2.408) 7.085 18.036 ( -2.002 0.000 3.344) 3.898 18.108 ( 2.195 0.000 -2.671) 3.457 18.192 ( 0.332 0.000 2.185) 2.210 18.271 ( 0.431 0.000 0.429) 0.608 18.399 ( 1.305 0.000 3.373) 3.617 18.489 ( -7.537 0.000 0.202) 7.539 18.631 ( 1.839 0.000 -1.160) 2.174 18.704 ( -4.805 0.000 -6.320) 7.939 18.991 ( 5.431 0.000 -19.403) 20.148 19.012 ( -2.243 0.000 -9.085) 9.358 19.129 ( -0.648 0.000 -5.993) 6.028 20.192 ( 0.173 0.000 0.267) 0.318 20.214 ( 0.168 0.000 -0.509) 0.535 20.247 ( -0.075 0.000 -0.439) 0.445 20.306 ( -0.619 0.000 -2.626) 2.698 20.309 ( 0.749 0.000 -1.489) 1.667 20.350 ( -0.406 0.000 -4.631) 4.648 21.029 ( 3.048 0.000 0.679) 3.123 21.063 ( 2.092 0.000 0.312) 2.115 ======================= Grid point 32 (15/36) ======================= q-point: ( 0.40 0.00 0.20) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 2.00e-05 2.00e-05 2.00e-05 2.00e-05 2.00e-05 2.00e-05 2.00e-05 2.00e-05 2.00e-05 2.00e-05 2.00e-05 2.00e-05 2.00e-05 2.00e-05 2.00e-05 2.00e-05 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 52 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.466 ( 2.143 0.000 5.600) 5.996 0.525 ( 0.328 0.000 3.675) 3.690 0.598 ( -4.779 0.000 4.312) 6.436 0.606 ( -0.751 0.000 3.667) 3.743 0.681 ( 0.216 0.000 -0.646) 0.681 0.718 ( -2.822 0.000 -3.331) 4.365 0.746 ( 2.440 0.000 3.293) 4.099 0.800 ( -2.559 0.000 3.584) 4.403 0.844 ( 0.706 0.000 1.938) 2.062 0.856 ( 0.219 0.000 1.291) 1.310 0.862 ( -0.338 0.000 -0.750) 0.822 0.873 ( -1.505 0.000 2.195) 2.662 0.986 ( 5.586 0.000 2.817) 6.257 1.000 ( 2.558 0.000 1.485) 2.958 1.034 ( -2.444 0.000 -1.449) 2.842 1.041 ( 1.342 0.000 1.403) 1.941 1.085 ( -2.894 0.000 0.863) 3.020 1.100 ( -4.258 0.000 2.006) 4.707 1.156 ( 3.323 0.000 0.520) 3.363 1.162 ( 3.083 0.000 4.438) 5.404 1.194 ( -0.813 0.000 2.218) 2.362 1.195 ( -0.541 0.000 3.190) 3.236 1.241 ( 2.100 0.000 0.559) 2.173 1.260 ( 0.551 0.000 0.076) 0.556 1.265 ( -0.417 0.000 -2.166) 2.206 1.276 ( -1.375 0.000 -0.784) 1.583 1.306 ( 0.722 0.000 -0.429) 0.840 1.325 ( -1.436 0.000 -0.070) 1.438 1.341 ( 0.745 0.000 1.321) 1.517 1.343 ( 1.709 0.000 -1.394) 2.206 1.364 ( 1.246 0.000 -1.641) 2.061 1.389 ( 0.247 0.000 -3.397) 3.406 1.396 ( -0.272 0.000 -4.024) 4.033 1.434 ( -3.078 0.000 -2.639) 4.054 1.486 ( -2.638 0.000 -1.975) 3.295 1.486 ( -1.820 0.000 1.042) 2.097 1.501 ( 2.686 0.000 -0.745) 2.788 1.512 ( 1.065 0.000 -1.924) 2.199 1.550 ( 2.069 0.000 -1.872) 2.790 1.577 ( -1.055 0.000 0.516) 1.174 1.610 ( 1.448 0.000 0.323) 1.484 1.638 ( -0.536 0.000 0.125) 0.550 1.652 ( 0.518 0.000 2.039) 2.104 1.672 ( -1.649 0.000 3.363) 3.746 1.754 ( 0.976 0.000 -0.164) 0.990 1.781 ( -2.064 0.000 0.923) 2.260 1.833 ( 5.882 0.000 1.894) 6.180 1.944 ( -5.926 0.000 1.893) 6.221 2.346 ( 6.643 0.000 2.003) 6.938 2.368 ( 2.304 0.000 7.874) 8.205 2.383 ( -0.268 0.000 7.275) 7.280 2.387 ( 4.402 0.000 1.322) 4.596 2.450 ( -3.947 0.000 4.083) 5.679 2.462 ( -3.003 0.000 -0.452) 3.037 2.556 ( -0.099 0.000 3.942) 3.943 2.556 ( 0.132 0.000 6.574) 6.575 2.648 ( 3.023 0.000 2.967) 4.236 2.677 ( 0.396 0.000 2.133) 2.170 2.699 ( 0.760 0.000 0.096) 0.766 2.704 ( 0.177 0.000 3.138) 3.143 2.837 ( 3.172 0.000 -0.070) 3.173 2.853 ( 0.969 0.000 4.416) 4.521 2.892 ( -0.597 0.000 7.196) 7.220 2.935 ( -4.894 0.000 0.910) 4.978 3.195 ( 5.416 0.000 -4.018) 6.744 3.228 ( 0.883 0.000 5.851) 5.917 3.274 ( -1.674 0.000 -2.623) 3.112 3.285 ( -3.084 0.000 5.412) 6.229 3.339 ( 2.909 0.000 4.099) 5.026 3.390 ( -2.266 0.000 2.018) 3.034 3.466 ( 3.918 0.000 2.551) 4.675 3.521 ( -1.733 0.000 2.595) 3.120 3.639 ( 7.331 0.000 -0.080) 7.332 3.751 ( -4.694 0.000 1.551) 4.944 3.845 ( 2.578 0.000 15.132) 15.350 3.894 ( -2.752 0.000 14.690) 14.946 3.963 ( 5.705 0.000 8.251) 10.031 4.066 ( -4.667 0.000 7.445) 8.787 4.136 ( 3.869 0.000 12.745) 13.320 4.223 ( -5.196 0.000 11.157) 12.308 4.420 ( 1.425 0.000 4.111) 4.351 4.446 ( -0.295 0.000 5.222) 5.230 4.560 ( 0.614 0.000 6.503) 6.532 4.579 ( -1.558 0.000 4.695) 4.947 4.640 ( 11.947 0.000 -1.661) 12.062 4.649 ( 4.139 0.000 5.903) 7.210 4.676 ( 1.285 0.000 10.585) 10.663 4.850 ( -9.081 0.000 -2.117) 9.324 4.852 ( 2.142 0.000 -1.342) 2.528 4.978 ( -10.189 0.000 -1.963) 10.376 5.069 ( 6.683 0.000 -6.412) 9.261 5.229 ( -9.072 0.000 -5.529) 10.624 5.722 ( 4.483 0.000 -1.245) 4.652 5.795 ( -3.243 0.000 -0.077) 3.244 5.939 ( 1.851 0.000 -12.588) 12.724 5.945 ( 0.344 0.000 -13.214) 13.219 7.932 ( 0.088 0.000 10.074) 10.074 7.981 ( -5.297 0.000 10.372) 11.646 8.217 ( 0.102 0.000 2.543) 2.545 8.231 ( -1.156 0.000 0.652) 1.327 8.259 ( 0.095 0.000 -1.728) 1.731 8.282 ( -2.714 0.000 -0.574) 2.774 8.620 ( 4.043 0.000 6.110) 7.327 8.690 ( -2.996 0.000 5.282) 6.072 8.754 ( 4.640 0.000 4.616) 6.545 8.844 ( -4.744 0.000 6.093) 7.722 8.933 ( 0.065 0.000 7.787) 7.787 8.987 ( -4.224 0.000 6.901) 8.091 9.440 ( 3.389 0.000 4.486) 5.622 9.480 ( 0.642 0.000 5.561) 5.598 9.527 ( 3.930 0.000 7.744) 8.684 9.601 ( -1.679 0.000 7.092) 7.288 9.698 ( 7.764 0.000 -10.073) 12.718 9.782 ( -1.262 0.000 -6.624) 6.744 10.027 ( 4.129 0.000 5.364) 6.769 10.074 ( -1.426 0.000 2.819) 3.159 10.149 ( -1.939 0.000 0.053) 1.940 10.192 ( -6.283 0.000 1.868) 6.555 10.464 ( 1.422 0.000 0.449) 1.492 10.482 ( -0.307 0.000 -0.100) 0.323 17.783 ( 2.758 0.000 -1.075) 2.961 17.811 ( 1.776 0.000 -2.283) 2.893 17.910 ( -4.531 0.000 3.630) 5.806 17.917 ( -1.185 0.000 3.065) 3.286 17.976 ( -1.479 0.000 -2.627) 3.015 17.989 ( -1.112 0.000 -4.446) 4.583 18.177 ( 2.797 0.000 -0.015) 2.797 18.196 ( 0.008 0.000 1.415) 1.415 18.312 ( 4.415 0.000 1.950) 4.827 18.392 ( -3.873 0.000 3.796) 5.423 18.435 ( 3.447 0.000 0.535) 3.488 18.559 ( -9.076 0.000 -3.605) 9.766 18.724 ( 7.775 0.000 -1.381) 7.897 18.889 ( -9.092 0.000 -3.202) 9.639 19.085 ( 4.077 0.000 -15.519) 16.046 19.131 ( -0.754 0.000 -12.737) 12.760 20.192 ( 0.180 0.000 -0.413) 0.451 20.204 ( -0.925 0.000 -1.415) 1.691 20.262 ( 1.420 0.000 -1.658) 2.184 20.288 ( -1.258 0.000 -2.420) 2.727 20.324 ( 0.889 0.000 -2.373) 2.534 20.340 ( -0.721 0.000 -3.314) 3.391 21.082 ( 2.090 0.000 0.453) 2.138 21.095 ( 0.766 0.000 0.349) 0.842 ======================= Grid point 35 (16/36) ======================= q-point: ( 0.00 0.33 0.20) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 2.00e-05 2.00e-05 2.00e-05 2.00e-05 2.00e-05 2.00e-05 2.00e-05 2.00e-05 2.00e-05 2.00e-05 2.00e-05 2.00e-05 2.00e-05 2.00e-05 2.00e-05 2.00e-05 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 48 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.476 ( 0.000 4.850 9.599) 10.755 0.509 ( 0.000 2.419 9.495) 9.798 0.574 ( 0.000 -5.046 5.006) 7.108 0.581 ( 0.000 -4.539 7.072) 8.403 0.722 ( 0.000 0.603 5.237) 5.271 0.739 ( 0.000 0.053 1.181) 1.182 0.816 ( 0.000 4.829 0.246) 4.835 0.848 ( 0.000 2.875 5.016) 5.782 0.873 ( 0.000 2.437 -2.436) 3.446 0.904 ( 0.000 -2.221 -0.434) 2.263 0.918 ( 0.000 0.840 1.809) 1.995 0.925 ( 0.000 1.956 -0.269) 1.975 0.975 ( 0.000 -2.028 -0.782) 2.174 0.977 ( 0.000 2.763 3.978) 4.843 0.979 ( 0.000 0.212 -1.206) 1.225 1.034 ( 0.000 2.279 -1.313) 2.630 1.051 ( 0.000 -1.255 2.323) 2.641 1.097 ( 0.000 -1.127 -3.351) 3.536 1.108 ( 0.000 0.296 2.314) 2.333 1.127 ( 0.000 -5.070 2.573) 5.686 1.147 ( 0.000 -0.185 1.982) 1.991 1.176 ( 0.000 -2.629 -1.840) 3.209 1.192 ( 0.000 -0.492 2.015) 2.074 1.205 ( 0.000 -1.075 -3.600) 3.757 1.224 ( 0.000 -1.034 2.102) 2.343 1.249 ( 0.000 -2.288 -1.797) 2.909 1.298 ( 0.000 2.126 -0.426) 2.168 1.320 ( 0.000 -0.812 -1.960) 2.121 1.328 ( 0.000 -0.756 1.967) 2.108 1.333 ( 0.000 -0.679 -0.364) 0.770 1.404 ( 0.000 0.485 -0.144) 0.506 1.405 ( 0.000 2.455 0.243) 2.467 1.412 ( 0.000 0.268 -0.818) 0.860 1.448 ( 0.000 -0.183 -0.888) 0.906 1.455 ( 0.000 3.186 -1.651) 3.589 1.476 ( 0.000 0.733 -3.746) 3.817 1.495 ( 0.000 -2.204 -1.471) 2.650 1.509 ( 0.000 -2.326 0.431) 2.366 1.545 ( 0.000 1.355 -0.936) 1.647 1.568 ( 0.000 -0.626 -0.550) 0.833 1.625 ( 0.000 1.409 -1.479) 2.043 1.668 ( 0.000 -1.903 -1.443) 2.388 1.675 ( 0.000 0.636 -0.952) 1.145 1.685 ( 0.000 -0.818 0.486) 0.952 1.710 ( 0.000 3.969 0.348) 3.985 1.797 ( 0.000 -2.900 2.483) 3.818 1.857 ( 0.000 6.914 1.137) 7.007 2.018 ( 0.000 -7.346 0.072) 7.347 2.234 ( 0.000 5.413 -0.555) 5.442 2.256 ( 0.000 1.346 3.592) 3.836 2.310 ( 0.000 -1.701 6.696) 6.909 2.376 ( 0.000 -6.985 7.265) 10.078 2.402 ( 0.000 3.968 6.551) 7.659 2.485 ( 0.000 -1.354 3.110) 3.392 2.532 ( 0.000 -0.020 1.904) 1.904 2.547 ( 0.000 -1.295 1.054) 1.669 2.598 ( 0.000 -0.091 3.076) 3.077 2.607 ( 0.000 -2.359 5.045) 5.570 2.692 ( 0.000 2.456 1.693) 2.983 2.734 ( 0.000 -1.306 -0.886) 1.578 2.769 ( 0.000 -0.415 3.001) 3.030 2.773 ( 0.000 -0.904 4.598) 4.686 2.941 ( 0.000 5.366 1.083) 5.474 3.033 ( 0.000 -4.346 -0.650) 4.394 3.145 ( 0.000 7.034 -1.709) 7.239 3.176 ( 0.000 2.092 5.020) 5.439 3.235 ( 0.000 -3.388 5.394) 6.370 3.307 ( 0.000 -6.682 -2.483) 7.128 3.348 ( 0.000 4.933 4.567) 6.723 3.366 ( 0.000 1.766 2.391) 2.973 3.378 ( 0.000 0.298 1.632) 1.659 3.438 ( 0.000 -3.408 2.504) 4.229 3.616 ( 0.000 6.086 4.083) 7.329 3.741 ( 0.000 -5.655 5.372) 7.800 3.820 ( 0.000 -0.588 10.637) 10.653 3.838 ( 0.000 -1.538 11.796) 11.896 4.052 ( 0.000 5.686 12.824) 14.028 4.102 ( 0.000 0.660 9.417) 9.441 4.132 ( 0.000 6.108 7.149) 9.403 4.255 ( 0.000 -5.600 7.825) 9.623 4.369 ( 0.000 3.852 5.665) 6.850 4.416 ( 0.000 -2.648 7.282) 7.748 4.446 ( 0.000 -0.338 0.864) 0.928 4.516 ( 0.000 -3.483 7.937) 8.668 4.613 ( 0.000 3.417 -0.730) 3.494 4.681 ( 0.000 6.576 4.109) 7.754 4.728 ( 0.000 -7.557 -7.788) 10.852 4.738 ( 0.000 8.911 8.490) 12.308 4.943 ( 0.000 -12.358 5.762) 13.635 5.021 ( 0.000 -9.182 2.298) 9.465 5.190 ( 0.000 6.948 -5.092) 8.614 5.363 ( 0.000 -7.330 -9.238) 11.793 5.733 ( 0.000 5.068 -4.119) 6.531 5.743 ( 0.000 2.745 0.200) 2.752 5.875 ( 0.000 2.706 -5.158) 5.825 5.930 ( 0.000 -1.764 -10.522) 10.669 8.007 ( 0.000 2.986 8.778) 9.272 8.079 ( 0.000 -3.867 7.595) 8.523 8.274 ( 0.000 1.587 1.275) 2.036 8.314 ( 0.000 3.564 1.112) 3.734 8.328 ( 0.000 -3.120 7.612) 8.226 8.377 ( 0.000 -2.612 0.253) 2.624 8.495 ( 0.000 2.899 3.512) 4.554 8.558 ( 0.000 -2.896 4.117) 5.034 8.919 ( 0.000 2.441 -1.538) 2.885 8.970 ( 0.000 -1.976 1.272) 2.350 8.978 ( 0.000 2.854 4.121) 5.013 9.044 ( 0.000 -3.470 4.583) 5.748 9.298 ( 0.000 0.279 8.949) 8.953 9.307 ( 0.000 -0.574 9.056) 9.074 9.545 ( 0.000 3.036 2.939) 4.225 9.573 ( 0.000 4.163 3.764) 5.613 9.587 ( 0.000 -1.716 5.711) 5.963 9.692 ( 0.000 -5.888 5.117) 7.801 9.857 ( 0.000 7.199 -0.873) 7.252 10.018 ( 0.000 -7.570 0.057) 7.570 10.318 ( 0.000 4.017 0.582) 4.059 10.389 ( 0.000 -2.858 0.308) 2.875 10.434 ( 0.000 1.323 -0.031) 1.323 10.445 ( 0.000 0.207 -0.635) 0.668 17.758 ( 0.000 0.149 -3.547) 3.550 17.763 ( 0.000 -0.311 -3.274) 3.289 17.880 ( 0.000 2.642 6.021) 6.575 17.952 ( 0.000 -3.750 1.385) 3.998 18.057 ( 0.000 2.007 2.225) 2.997 18.093 ( 0.000 -1.304 1.804) 2.226 18.122 ( 0.000 0.479 2.150) 2.203 18.135 ( 0.000 -1.438 3.591) 3.868 18.385 ( 0.000 6.193 -2.206) 6.574 18.400 ( 0.000 1.756 3.725) 4.119 18.534 ( 0.000 -4.317 -0.829) 4.396 18.582 ( 0.000 -5.198 -8.356) 9.841 18.737 ( 0.000 4.175 -9.589) 10.458 18.850 ( 0.000 -6.160 -17.316) 18.379 19.084 ( 0.000 4.695 -7.779) 9.086 19.145 ( 0.000 -1.325 -5.423) 5.583 20.216 ( 0.000 0.876 1.186) 1.474 20.237 ( 0.000 -0.869 0.524) 1.015 20.257 ( 0.000 3.960 -2.846) 4.876 20.297 ( 0.000 -0.463 -1.530) 1.599 20.322 ( 0.000 1.107 -2.972) 3.171 20.350 ( 0.000 -0.850 -6.112) 6.171 21.005 ( 0.000 0.917 0.709) 1.159 21.028 ( 0.000 -1.061 0.449) 1.152 ======================= Grid point 36 (17/36) ======================= q-point: ( 0.20 0.33 0.20) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 2.00e-05 2.00e-05 2.00e-05 2.00e-05 2.00e-05 2.00e-05 2.00e-05 2.00e-05 2.00e-05 2.00e-05 2.00e-05 2.00e-05 2.00e-05 2.00e-05 2.00e-05 2.00e-05 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 76 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.476 ( -1.889 0.205 8.422) 8.634 0.535 ( 3.194 3.520 7.755) 9.096 0.573 ( 0.886 -0.646 5.439) 5.549 0.634 ( 3.097 -3.047 4.980) 6.609 0.682 ( -1.603 -1.290 3.222) 3.823 0.726 ( -3.152 0.186 1.305) 3.416 0.765 ( -5.543 -2.655 1.749) 6.390 0.815 ( -1.898 1.841 -1.302) 2.948 0.846 ( -3.149 1.903 0.665) 3.739 0.883 ( -2.264 0.750 -0.398) 2.418 0.911 ( -0.378 0.866 0.838) 1.263 0.919 ( 0.102 0.592 1.074) 1.231 0.970 ( 2.132 3.996 2.599) 5.222 0.987 ( 1.721 2.326 1.729) 3.371 1.024 ( -2.040 -1.005 0.834) 2.422 1.045 ( 4.312 -1.602 0.660) 4.647 1.087 ( 3.232 -0.145 -0.193) 3.241 1.095 ( -0.008 1.014 1.283) 1.636 1.119 ( 1.201 0.054 -0.069) 1.204 1.142 ( 1.605 -2.386 0.338) 2.895 1.174 ( -1.080 -0.385 0.317) 1.189 1.181 ( 3.033 -0.482 2.797) 4.153 1.208 ( 1.954 -1.023 -2.396) 3.257 1.225 ( 0.364 -1.381 3.885) 4.139 1.242 ( 2.728 -1.147 -2.866) 4.120 1.269 ( 1.574 -0.026 -1.168) 1.960 1.303 ( 0.918 0.456 -1.323) 1.674 1.319 ( -0.198 -0.897 -1.277) 1.573 1.323 ( -1.048 -0.277 0.900) 1.409 1.333 ( -0.083 -0.202 -0.080) 0.232 1.385 ( -1.077 0.624 -0.039) 1.245 1.396 ( -1.426 -0.425 -0.324) 1.523 1.419 ( -1.405 1.438 -1.018) 2.253 1.433 ( 1.037 -0.124 0.022) 1.044 1.466 ( 0.209 0.051 -1.361) 1.377 1.485 ( 1.702 0.754 -2.001) 2.733 1.505 ( 0.703 -2.429 0.435) 2.566 1.527 ( -2.031 0.182 -1.089) 2.312 1.543 ( 2.743 0.308 -2.030) 3.426 1.564 ( -0.265 0.643 -0.029) 0.696 1.600 ( -3.742 -0.543 -2.673) 4.631 1.637 ( 1.173 1.012 -0.489) 1.625 1.669 ( -1.058 -0.179 0.120) 1.080 1.703 ( -0.496 1.765 1.488) 2.361 1.729 ( 2.106 -0.994 -0.329) 2.352 1.803 ( 0.432 -1.693 1.710) 2.445 1.832 ( -2.032 6.355 1.325) 6.802 1.975 ( -3.943 -6.150 0.764) 7.345 2.278 ( 4.447 4.505 1.209) 6.445 2.303 ( 4.241 1.218 4.633) 6.398 2.333 ( 2.167 -0.599 6.602) 6.974 2.380 ( 0.494 -1.504 6.415) 6.607 2.421 ( 1.456 -0.973 6.062) 6.310 2.488 ( 0.455 -1.696 2.339) 2.925 2.519 ( -0.732 -2.189 2.398) 3.328 2.570 ( 0.927 0.319 1.753) 2.008 2.620 ( 2.644 1.088 2.369) 3.713 2.646 ( 3.159 -1.233 2.815) 4.408 2.698 ( 0.807 1.527 2.291) 2.869 2.712 ( -1.830 0.471 -0.488) 1.952 2.780 ( 2.198 -0.348 4.240) 4.789 2.815 ( 2.673 -0.943 3.741) 4.693 2.921 ( -1.542 2.366 3.881) 4.800 2.984 ( -4.380 -3.611 0.788) 5.731 3.158 ( 2.270 6.206 -2.630) 7.112 3.211 ( 1.681 1.058 3.285) 3.839 3.255 ( 0.982 -3.041 4.534) 5.547 3.285 ( -1.309 -4.450 -3.223) 5.648 3.357 ( 1.207 4.168 5.021) 6.636 3.390 ( 2.066 0.359 3.411) 4.004 3.416 ( 2.076 0.086 1.043) 2.325 3.464 ( 3.577 -1.966 1.890) 4.498 3.615 ( 0.560 4.219 2.483) 4.927 3.757 ( 0.078 -4.340 4.872) 6.526 3.819 ( 0.534 -0.156 11.720) 11.733 3.850 ( 1.819 -0.737 12.254) 12.410 3.987 ( -4.609 2.192 12.489) 13.492 4.099 ( -0.950 1.867 11.145) 11.341 4.173 ( 2.284 3.878 7.647) 8.873 4.242 ( -0.988 -3.691 8.164) 9.014 4.389 ( 0.640 -0.703 6.222) 6.294 4.427 ( 1.876 1.295 6.638) 7.018 4.477 ( 4.074 0.521 2.407) 4.760 4.539 ( 2.089 -3.120 8.104) 8.932 4.612 ( -3.086 2.991 3.359) 5.455 4.653 ( 1.540 2.894 0.630) 3.338 4.730 ( -1.182 4.681 4.088) 6.327 4.754 ( 2.309 -2.571 -3.041) 4.603 4.901 ( -1.259 -6.173 3.845) 7.381 4.974 ( -5.193 -7.514 1.288) 9.224 5.175 ( -2.014 4.065 -4.190) 6.175 5.337 ( -4.737 -2.153 -7.405) 9.050 5.708 ( -0.370 0.036 -3.234) 3.256 5.757 ( 1.831 0.322 -4.025) 4.434 5.877 ( -0.045 0.226 -5.332) 5.337 5.984 ( 2.941 1.988 -11.726) 12.252 7.987 ( -2.028 2.665 9.590) 10.158 8.058 ( -2.857 -2.938 9.390) 10.245 8.208 ( -4.819 -1.018 3.038) 5.787 8.281 ( -2.667 0.657 1.158) 2.981 8.291 ( -2.151 1.254 0.059) 2.491 8.354 ( -1.907 -0.518 0.776) 2.123 8.549 ( 4.198 1.353 5.578) 7.111 8.633 ( 6.234 -1.904 3.213) 7.267 8.766 ( -7.027 0.416 1.990) 7.315 8.937 ( -2.880 1.227 7.373) 8.010 9.003 ( -4.176 -0.512 5.161) 6.659 9.033 ( -4.105 -1.511 3.807) 5.799 9.341 ( 3.655 -0.164 7.031) 7.926 9.359 ( 9.602 -0.546 3.894) 10.376 9.548 ( -1.363 1.365 5.209) 5.554 9.579 ( 5.787 2.987 1.857) 6.772 9.608 ( 0.612 -1.220 5.854) 6.011 9.845 ( -1.073 5.521 -1.955) 5.954 9.856 ( 10.557 -3.068 3.033) 11.404 10.016 ( 0.004 -6.060 -0.638) 6.094 10.271 ( -3.875 2.880 0.892) 4.910 10.313 ( -7.566 -0.443 -0.468) 7.593 10.414 ( 0.552 -1.392 2.788) 3.165 10.494 ( 1.712 0.981 -1.566) 2.519 17.756 ( 0.301 0.136 -1.804) 1.834 17.772 ( 1.168 -0.254 -2.457) 2.732 17.888 ( 0.346 0.121 2.983) 3.005 18.002 ( 3.867 -0.016 -0.184) 3.871 18.036 ( -3.470 0.325 4.884) 6.000 18.057 ( -4.406 0.857 -0.139) 4.491 18.086 ( 0.608 -0.996 0.256) 1.194 18.157 ( 0.724 -0.929 3.193) 3.403 18.356 ( -2.314 4.054 -5.665) 7.340 18.396 ( -0.523 0.124 3.276) 3.320 18.461 ( -1.389 -1.653 2.521) 3.319 18.617 ( 0.648 -0.390 -3.214) 3.301 18.744 ( -4.078 2.476 -7.722) 9.077 18.857 ( 3.763 -6.919 -16.081) 17.906 19.036 ( -5.301 0.060 -3.330) 6.260 19.171 ( 2.350 1.763 -11.009) 11.394 20.191 ( -1.950 0.361 0.912) 2.183 20.225 ( -0.634 -1.175 0.437) 1.405 20.266 ( 0.267 2.803 -2.830) 3.992 20.302 ( 0.558 -0.303 -2.107) 2.201 20.332 ( 0.543 1.212 -3.699) 3.930 20.352 ( 0.036 0.046 -5.439) 5.439 21.035 ( 2.722 0.572 0.613) 2.848 21.054 ( 2.424 -0.715 0.387) 2.557 ======================= Grid point 37 (18/36) ======================= q-point: ( 0.40 0.33 0.20) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 2.00e-05 2.00e-05 2.00e-05 2.00e-05 2.00e-05 2.00e-05 2.00e-05 2.00e-05 2.00e-05 2.00e-05 2.00e-05 2.00e-05 2.00e-05 2.00e-05 2.00e-05 2.00e-05 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 76 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.455 ( 0.355 -1.022 5.471) 5.577 0.578 ( 0.681 3.865 3.951) 5.569 0.596 ( 0.143 0.640 2.340) 2.430 0.614 ( -1.911 0.475 1.884) 2.725 0.649 ( -2.714 -0.170 4.192) 4.997 0.694 ( -0.514 -2.719 1.786) 3.294 0.705 ( 0.190 -4.806 3.724) 6.083 0.744 ( -3.548 -3.159 -0.717) 4.804 0.815 ( -0.418 2.504 -0.160) 2.544 0.854 ( -0.793 -0.949 -0.128) 1.243 0.909 ( -0.315 0.572 0.128) 0.666 0.917 ( -0.040 2.032 -0.331) 2.059 0.977 ( -1.808 -2.199 1.279) 3.121 1.020 ( 1.686 1.254 2.612) 3.352 1.047 ( 3.753 3.277 2.056) 5.390 1.079 ( -0.068 3.273 0.843) 3.380 1.118 ( 3.300 -0.767 1.864) 3.867 1.124 ( -1.924 1.232 1.993) 3.032 1.141 ( 0.917 1.620 1.191) 2.210 1.161 ( 0.976 -0.467 1.102) 1.544 1.185 ( 0.809 0.111 1.745) 1.926 1.208 ( -0.754 -0.316 0.331) 0.882 1.224 ( 0.858 -1.777 1.466) 2.458 1.244 ( 1.955 -0.215 -0.701) 2.088 1.275 ( -0.122 0.186 0.857) 0.885 1.290 ( -0.677 -1.657 -0.646) 1.903 1.296 ( -0.772 -0.530 -0.271) 0.975 1.309 ( 0.620 2.511 0.111) 2.589 1.335 ( 1.191 -0.578 -1.649) 2.114 1.345 ( 1.127 -0.382 -0.969) 1.534 1.366 ( -0.229 0.125 -0.034) 0.263 1.380 ( -1.162 0.212 -1.353) 1.796 1.386 ( 0.215 -1.054 0.232) 1.100 1.435 ( -1.703 -1.043 -1.737) 2.647 1.479 ( 0.249 -1.086 -1.661) 2.000 1.483 ( -1.012 -0.085 -0.184) 1.032 1.512 ( -0.264 0.185 -1.650) 1.681 1.525 ( -0.482 0.122 -2.674) 2.720 1.541 ( 1.571 -0.760 -1.619) 2.381 1.553 ( -0.216 1.293 -0.266) 1.338 1.609 ( 1.769 -0.404 -1.068) 2.106 1.640 ( -1.301 0.509 1.596) 2.121 1.649 ( -0.372 -0.945 1.821) 2.085 1.700 ( 0.068 2.571 2.745) 3.762 1.761 ( 1.327 -2.108 0.647) 2.574 1.782 ( -1.529 3.115 -0.875) 3.579 1.837 ( 2.058 -0.391 0.879) 2.272 1.899 ( -3.788 -3.205 1.779) 5.271 2.356 ( 1.918 -0.078 6.323) 6.608 2.368 ( 2.586 0.839 6.394) 6.948 2.376 ( 1.894 -0.065 6.185) 6.469 2.391 ( 0.605 -0.431 4.207) 4.272 2.440 ( 0.632 1.073 4.344) 4.519 2.497 ( -0.270 1.950 1.588) 2.529 2.516 ( 0.761 -3.198 3.352) 4.695 2.574 ( -0.262 0.557 1.803) 1.905 2.663 ( 1.365 1.183 0.397) 1.849 2.682 ( -0.571 0.366 -0.893) 1.122 2.686 ( 0.390 -0.799 0.416) 0.981 2.730 ( 1.753 1.319 2.555) 3.368 2.837 ( 3.462 -0.038 3.399) 4.852 2.858 ( 1.998 -0.143 5.419) 5.778 2.892 ( -1.732 0.116 6.096) 6.338 2.905 ( -3.660 -1.602 2.167) 4.545 3.199 ( 1.474 -0.158 4.683) 4.912 3.230 ( -1.579 -1.610 4.164) 4.735 3.243 ( 1.376 0.753 -3.525) 3.858 3.280 ( -0.243 0.280 -5.346) 5.359 3.388 ( 1.649 2.677 4.522) 5.507 3.417 ( -1.401 1.054 2.899) 3.388 3.427 ( 1.426 -1.578 4.209) 4.716 3.552 ( 4.063 0.831 2.854) 5.034 3.647 ( 2.723 1.132 0.222) 2.957 3.714 ( -3.772 -2.737 2.570) 5.322 3.849 ( 2.369 0.472 12.832) 13.057 3.893 ( -0.009 -0.423 15.352) 15.358 3.919 ( -1.162 -1.718 11.734) 11.916 4.101 ( 1.858 1.386 7.877) 8.211 4.179 ( -0.963 2.534 9.317) 9.703 4.212 ( -2.478 -1.092 9.700) 10.071 4.388 ( -0.101 -0.139 9.154) 9.156 4.464 ( 1.827 -0.194 7.403) 7.627 4.529 ( -2.762 1.301 5.166) 6.001 4.562 ( 0.948 -4.657 8.164) 9.446 4.625 ( 7.880 0.409 4.075) 8.881 4.691 ( 0.285 2.918 1.075) 3.123 4.743 ( 3.245 3.996 2.817) 5.868 4.803 ( 0.727 -2.178 -2.330) 3.271 4.837 ( -6.716 -3.191 -1.353) 7.558 4.951 ( 4.967 -1.122 -0.391) 5.107 5.103 ( -4.702 2.297 -3.259) 6.165 5.212 ( -6.819 -1.224 -5.973) 9.147 5.712 ( 0.447 1.240 -4.535) 4.723 5.802 ( 1.930 -5.985 -8.504) 10.577 5.877 ( -0.073 3.381 -2.459) 4.182 6.001 ( -0.344 0.654 -13.912) 13.932 7.951 ( -1.004 1.427 10.916) 11.055 7.982 ( -3.696 -0.283 10.462) 11.099 8.161 ( -0.826 -2.137 1.999) 3.040 8.240 ( -1.245 -0.486 -0.936) 1.632 8.260 ( -0.944 0.940 -0.520) 1.430 8.329 ( -0.713 1.821 0.348) 1.987 8.616 ( 2.657 -0.100 5.297) 5.927 8.682 ( -2.506 -0.671 4.319) 5.039 8.745 ( 4.547 -0.183 3.465) 5.720 8.884 ( -1.570 -0.164 7.614) 7.776 8.908 ( -3.730 1.643 6.574) 7.735 8.969 ( -2.786 -1.896 5.999) 6.880 9.405 ( 2.936 -1.475 5.806) 6.671 9.514 ( -1.608 1.407 6.005) 6.374 9.531 ( 6.243 0.484 5.098) 8.075 9.603 ( -1.250 -0.454 7.225) 7.346 9.730 ( 8.075 2.463 -6.575) 10.701 9.817 ( -2.086 2.758 -5.007) 6.085 9.986 ( 3.514 -2.797 4.662) 6.473 10.022 ( 0.253 -3.106 -2.127) 3.773 10.164 ( -6.680 -0.411 4.114) 7.856 10.215 ( -1.749 2.292 1.132) 3.098 10.421 ( 0.194 -1.931 2.133) 2.884 10.511 ( 0.327 0.968 -1.455) 1.778 17.779 ( 2.011 -0.177 -1.285) 2.393 17.814 ( 3.031 0.181 -1.952) 3.610 17.869 ( -2.257 -1.383 4.046) 4.835 17.936 ( -5.237 0.197 1.311) 5.402 17.997 ( -1.352 1.240 -6.288) 6.550 18.040 ( 0.164 4.214 -0.477) 4.245 18.133 ( 2.469 -3.980 0.635) 4.726 18.164 ( 0.051 -1.297 3.157) 3.413 18.376 ( 3.107 3.575 -0.608) 4.775 18.402 ( 2.083 0.532 1.254) 2.489 18.438 ( 0.290 0.121 3.015) 3.032 18.579 ( -10.482 1.494 -4.114) 11.359 18.701 ( 6.726 -1.645 -2.343) 7.310 18.865 ( -6.537 -2.142 -5.803) 9.000 18.972 ( 1.046 -3.985 -9.288) 10.161 19.203 ( 0.896 2.077 -12.738) 12.938 20.160 ( -1.032 -0.857 0.688) 1.507 20.222 ( 0.050 -1.219 0.732) 1.423 20.268 ( 0.060 2.875 -4.069) 4.982 20.314 ( 0.636 -0.620 -2.889) 3.022 20.331 ( -0.500 0.587 -3.278) 3.368 20.352 ( -0.048 1.320 -4.716) 4.897 21.080 ( 1.533 -0.104 0.523) 1.623 21.094 ( 1.325 -0.035 0.312) 1.362 ======================= Grid point 45 (19/36) ======================= q-point: ( 0.00 0.00 0.30) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 2.00e-05 2.00e-05 2.00e-05 2.00e-05 2.00e-05 2.00e-05 2.00e-05 2.00e-05 2.00e-05 2.00e-05 2.00e-05 2.00e-05 2.00e-05 2.00e-05 2.00e-05 2.00e-05 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 30 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.604 ( 0.000 0.000 7.400) 7.400 0.639 ( 0.000 0.000 6.480) 6.480 0.708 ( 0.000 0.000 3.269) 3.269 0.723 ( 0.000 0.000 1.953) 1.953 0.727 ( 0.000 0.000 -1.014) 1.014 0.789 ( 0.000 0.000 0.660) 0.660 0.796 ( 0.000 0.000 1.025) 1.025 0.835 ( 0.000 0.000 0.795) 0.795 0.836 ( 0.000 0.000 -2.410) 2.410 0.890 ( 0.000 0.000 0.445) 0.445 0.898 ( 0.000 0.000 -2.417) 2.417 0.929 ( 0.000 0.000 -5.925) 5.925 0.932 ( 0.000 0.000 -1.919) 1.919 0.976 ( 0.000 0.000 2.830) 2.830 1.021 ( 0.000 0.000 3.264) 3.264 1.031 ( 0.000 0.000 0.900) 0.900 1.080 ( 0.000 0.000 -4.339) 4.339 1.087 ( 0.000 0.000 11.183) 11.183 1.097 ( 0.000 0.000 -1.657) 1.657 1.159 ( 0.000 0.000 2.764) 2.764 1.207 ( 0.000 0.000 -2.138) 2.138 1.207 ( 0.000 0.000 -0.308) 0.308 1.221 ( 0.000 0.000 2.798) 2.798 1.248 ( 0.000 0.000 1.814) 1.814 1.257 ( 0.000 0.000 -0.298) 0.298 1.269 ( 0.000 0.000 -3.696) 3.696 1.274 ( 0.000 0.000 0.767) 0.767 1.327 ( 0.000 0.000 -1.325) 1.325 1.353 ( 0.000 0.000 -1.534) 1.534 1.355 ( 0.000 0.000 1.026) 1.026 1.367 ( 0.000 0.000 -0.144) 0.144 1.369 ( 0.000 0.000 2.434) 2.434 1.375 ( 0.000 0.000 3.847) 3.847 1.401 ( 0.000 0.000 1.077) 1.077 1.418 ( 0.000 0.000 -1.414) 1.414 1.466 ( 0.000 0.000 1.187) 1.187 1.496 ( 0.000 0.000 -1.079) 1.079 1.498 ( 0.000 0.000 -1.879) 1.879 1.546 ( 0.000 0.000 -0.863) 0.863 1.598 ( 0.000 0.000 -1.306) 1.306 1.613 ( 0.000 0.000 3.144) 3.144 1.626 ( 0.000 0.000 -3.425) 3.425 1.631 ( 0.000 0.000 -1.634) 1.634 1.634 ( 0.000 0.000 -2.226) 2.226 1.757 ( 0.000 0.000 2.207) 2.207 1.788 ( 0.000 0.000 0.403) 0.403 1.882 ( 0.000 0.000 0.441) 0.441 2.073 ( 0.000 0.000 -3.091) 3.091 2.098 ( 0.000 0.000 -3.544) 3.544 2.285 ( 0.000 0.000 1.493) 1.493 2.487 ( 0.000 0.000 8.558) 8.558 2.496 ( 0.000 0.000 6.607) 6.607 2.528 ( 0.000 0.000 -2.583) 2.583 2.531 ( 0.000 0.000 2.153) 2.153 2.539 ( 0.000 0.000 -1.443) 1.443 2.584 ( 0.000 0.000 3.168) 3.168 2.613 ( 0.000 0.000 -0.794) 0.794 2.680 ( 0.000 0.000 5.502) 5.502 2.741 ( 0.000 0.000 1.679) 1.679 2.784 ( 0.000 0.000 -1.200) 1.200 2.825 ( 0.000 0.000 5.959) 5.959 2.849 ( 0.000 0.000 0.063) 0.063 2.873 ( 0.000 0.000 1.887) 1.887 3.067 ( 0.000 0.000 0.830) 0.830 3.119 ( 0.000 0.000 0.507) 0.507 3.236 ( 0.000 0.000 -8.283) 8.283 3.279 ( 0.000 0.000 6.508) 6.508 3.381 ( 0.000 0.000 6.939) 6.939 3.396 ( 0.000 0.000 3.520) 3.520 3.443 ( 0.000 0.000 6.067) 6.067 3.455 ( 0.000 0.000 5.720) 5.720 3.604 ( 0.000 0.000 4.438) 4.438 3.681 ( 0.000 0.000 14.016) 14.016 4.010 ( 0.000 0.000 6.461) 6.461 4.032 ( 0.000 0.000 12.121) 12.121 4.089 ( 0.000 0.000 11.995) 11.995 4.179 ( 0.000 0.000 4.139) 4.139 4.199 ( 0.000 0.000 9.873) 9.873 4.204 ( 0.000 0.000 9.604) 9.604 4.326 ( 0.000 0.000 3.849) 3.849 4.490 ( 0.000 0.000 8.999) 8.999 4.498 ( 0.000 0.000 1.140) 1.140 4.508 ( 0.000 0.000 -4.605) 4.605 4.597 ( 0.000 0.000 0.979) 0.979 4.632 ( 0.000 0.000 3.768) 3.768 4.697 ( 0.000 0.000 4.328) 4.328 4.733 ( 0.000 0.000 1.649) 1.649 4.925 ( 0.000 0.000 14.658) 14.658 4.995 ( 0.000 0.000 1.758) 1.758 5.127 ( 0.000 0.000 -4.251) 4.251 5.254 ( 0.000 0.000 0.926) 0.926 5.310 ( 0.000 0.000 -4.277) 4.277 5.524 ( 0.000 0.000 -5.575) 5.575 5.705 ( 0.000 0.000 0.699) 0.699 5.771 ( 0.000 0.000 -7.581) 7.581 5.824 ( 0.000 0.000 -1.351) 1.351 8.141 ( 0.000 0.000 7.759) 7.759 8.224 ( 0.000 0.000 -2.068) 2.068 8.234 ( 0.000 0.000 2.954) 2.954 8.290 ( 0.000 0.000 3.071) 3.071 8.459 ( 0.000 0.000 1.623) 1.623 8.507 ( 0.000 0.000 5.362) 5.362 8.564 ( 0.000 0.000 7.188) 7.188 8.649 ( 0.000 0.000 1.299) 1.299 8.777 ( 0.000 0.000 -5.924) 5.924 9.046 ( 0.000 0.000 4.120) 4.120 9.080 ( 0.000 0.000 6.490) 6.490 9.224 ( 0.000 0.000 6.912) 6.912 9.452 ( 0.000 0.000 1.037) 1.037 9.457 ( 0.000 0.000 7.443) 7.443 9.499 ( 0.000 0.000 7.019) 7.019 9.652 ( 0.000 0.000 4.478) 4.478 9.708 ( 0.000 0.000 4.536) 4.536 9.801 ( 0.000 0.000 5.221) 5.221 9.848 ( 0.000 0.000 4.549) 4.549 10.172 ( 0.000 0.000 3.265) 3.265 10.241 ( 0.000 0.000 -0.264) 0.264 10.372 ( 0.000 0.000 -2.940) 2.940 10.450 ( 0.000 0.000 0.528) 0.528 10.462 ( 0.000 0.000 0.143) 0.143 17.656 ( 0.000 0.000 -6.275) 6.275 17.699 ( 0.000 0.000 -3.753) 3.753 17.935 ( 0.000 0.000 0.974) 0.974 17.937 ( 0.000 0.000 -2.611) 2.611 18.057 ( 0.000 0.000 1.375) 1.375 18.123 ( 0.000 0.000 2.248) 2.248 18.163 ( 0.000 0.000 0.709) 0.709 18.203 ( 0.000 0.000 -0.963) 0.963 18.323 ( 0.000 0.000 3.672) 3.672 18.449 ( 0.000 0.000 -3.663) 3.663 18.496 ( 0.000 0.000 -5.515) 5.515 18.513 ( 0.000 0.000 -11.833) 11.833 18.586 ( 0.000 0.000 -3.613) 3.613 18.619 ( 0.000 0.000 -1.312) 1.312 18.829 ( 0.000 0.000 -9.204) 9.204 19.062 ( 0.000 0.000 -6.088) 6.088 20.194 ( 0.000 0.000 0.470) 0.470 20.244 ( 0.000 0.000 2.253) 2.253 20.261 ( 0.000 0.000 -3.517) 3.517 20.266 ( 0.000 0.000 0.832) 0.832 20.274 ( 0.000 0.000 -1.487) 1.487 20.277 ( 0.000 0.000 -1.517) 1.517 21.011 ( 0.000 0.000 0.675) 0.675 21.046 ( 0.000 0.000 0.350) 0.350 ======================= Grid point 46 (20/36) ======================= q-point: ( 0.20 0.00 0.30) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 2.00e-05 2.00e-05 2.00e-05 2.00e-05 2.00e-05 2.00e-05 2.00e-05 2.00e-05 2.00e-05 2.00e-05 2.00e-05 2.00e-05 2.00e-05 2.00e-05 2.00e-05 2.00e-05 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 50 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.627 ( -1.344 0.000 4.762) 4.948 0.644 ( 0.370 0.000 8.914) 8.921 0.668 ( -2.039 0.000 3.902) 4.402 0.714 ( -1.802 0.000 -1.471) 2.326 0.724 ( -0.905 0.000 -0.265) 0.943 0.747 ( -4.164 0.000 0.843) 4.248 0.789 ( -1.503 0.000 1.339) 2.013 0.844 ( 0.088 0.000 -0.751) 0.756 0.864 ( 3.479 0.000 1.627) 3.840 0.869 ( -0.114 0.000 1.195) 1.201 0.894 ( 1.806 0.000 0.794) 1.973 0.966 ( -1.596 0.000 4.790) 5.049 0.985 ( -0.650 0.000 3.408) 3.470 0.992 ( 4.859 0.000 -3.101) 5.764 0.994 ( -1.533 0.000 1.636) 2.242 1.031 ( 6.195 0.000 -5.480) 8.271 1.054 ( -1.515 0.000 -3.476) 3.792 1.090 ( -0.048 0.000 1.122) 1.123 1.161 ( -0.064 0.000 2.004) 2.005 1.165 ( 5.340 0.000 6.221) 8.198 1.194 ( -0.958 0.000 0.028) 0.958 1.203 ( 0.821 0.000 -1.636) 1.831 1.231 ( -0.398 0.000 -0.288) 0.491 1.259 ( 0.576 0.000 1.402) 1.516 1.270 ( -0.078 0.000 -2.102) 2.104 1.278 ( 2.460 0.000 2.317) 3.380 1.305 ( 0.384 0.000 -2.617) 2.645 1.321 ( 0.713 0.000 -1.288) 1.472 1.328 ( -1.860 0.000 2.529) 3.139 1.344 ( -2.739 0.000 0.358) 2.762 1.353 ( -0.171 0.000 -1.286) 1.298 1.365 ( -0.311 0.000 1.710) 1.738 1.377 ( -1.451 0.000 1.663) 2.207 1.415 ( 4.779 0.000 0.427) 4.798 1.439 ( -1.476 0.000 -1.728) 2.273 1.468 ( 0.030 0.000 -2.305) 2.306 1.472 ( 0.750 0.000 0.583) 0.949 1.520 ( -2.196 0.000 -1.469) 2.642 1.549 ( -0.757 0.000 0.333) 0.827 1.577 ( 1.253 0.000 -0.985) 1.594 1.604 ( -1.288 0.000 -0.242) 1.310 1.611 ( 2.443 0.000 -1.161) 2.704 1.637 ( 0.918 0.000 0.888) 1.277 1.692 ( 2.877 0.000 -2.376) 3.731 1.759 ( -0.118 0.000 2.646) 2.648 1.802 ( 1.325 0.000 0.451) 1.399 1.850 ( -2.997 0.000 0.585) 3.054 2.032 ( -4.121 0.000 -2.720) 4.938 2.171 ( 7.382 0.000 -2.848) 7.912 2.337 ( 4.650 0.000 1.912) 5.028 2.492 ( 0.824 0.000 7.085) 7.132 2.499 ( 0.255 0.000 4.904) 4.910 2.524 ( -1.108 0.000 3.023) 3.220 2.545 ( -2.790 0.000 2.029) 3.450 2.550 ( 2.510 0.000 -0.336) 2.532 2.580 ( 3.878 0.000 -1.472) 4.147 2.638 ( 1.238 0.000 0.532) 1.347 2.694 ( 1.260 0.000 5.093) 5.246 2.737 ( -0.051 0.000 2.285) 2.286 2.800 ( 0.682 0.000 -0.231) 0.720 2.813 ( -1.260 0.000 3.784) 3.989 2.891 ( 0.990 0.000 1.086) 1.469 2.919 ( 7.061 0.000 -2.381) 7.451 3.045 ( -1.684 0.000 3.723) 4.086 3.081 ( -1.893 0.000 2.653) 3.259 3.212 ( -1.904 0.000 -6.677) 6.944 3.358 ( 5.732 0.000 4.401) 7.226 3.370 ( -1.437 0.000 6.858) 7.007 3.412 ( 0.681 0.000 3.224) 3.295 3.457 ( 1.339 0.000 4.081) 4.295 3.481 ( 2.876 0.000 5.808) 6.481 3.595 ( -0.839 0.000 3.950) 4.039 3.687 ( 1.375 0.000 14.251) 14.318 3.991 ( -4.201 0.000 12.499) 13.186 4.017 ( 1.873 0.000 8.093) 8.307 4.149 ( -1.071 0.000 6.510) 6.598 4.152 ( 4.561 0.000 16.069) 16.704 4.250 ( 5.400 0.000 5.640) 7.808 4.260 ( 2.837 0.000 8.617) 9.072 4.362 ( 4.505 0.000 2.164) 4.997 4.476 ( -1.864 0.000 10.462) 10.626 4.481 ( -1.316 0.000 1.853) 2.273 4.529 ( 1.206 0.000 -4.137) 4.310 4.616 ( 2.514 0.000 1.542) 2.950 4.636 ( 0.691 0.000 1.835) 1.961 4.691 ( -0.250 0.000 6.882) 6.886 4.757 ( 3.472 0.000 -1.293) 3.705 4.888 ( -3.712 0.000 11.865) 12.432 4.979 ( -2.469 0.000 2.635) 3.611 5.052 ( -6.227 0.000 -1.675) 6.449 5.164 ( -9.117 0.000 0.586) 9.136 5.264 ( -4.997 0.000 -4.547) 6.756 5.577 ( 5.199 0.000 -4.886) 7.135 5.734 ( 1.945 0.000 -2.977) 3.557 5.748 ( -1.760 0.000 -8.358) 8.541 5.822 ( -0.797 0.000 -1.254) 1.485 8.138 ( -0.229 0.000 8.785) 8.788 8.213 ( -0.989 0.000 0.309) 1.036 8.233 ( -0.209 0.000 1.272) 1.289 8.270 ( -1.749 0.000 2.000) 2.657 8.377 ( -7.989 0.000 7.960) 11.278 8.384 ( -6.434 0.000 1.092) 6.525 8.655 ( 4.766 0.000 5.331) 7.151 8.674 ( 4.343 0.000 0.310) 4.354 8.845 ( 3.505 0.000 3.117) 4.690 9.035 ( -1.438 0.000 0.417) 1.497 9.048 ( -3.525 0.000 6.231) 7.159 9.192 ( -3.160 0.000 6.769) 7.471 9.441 ( 2.408 0.000 2.319) 3.343 9.505 ( 1.338 0.000 5.108) 5.281 9.522 ( 5.587 0.000 6.212) 8.355 9.642 ( -0.502 0.000 4.773) 4.800 9.758 ( 2.062 0.000 6.802) 7.107 9.781 ( -2.290 0.000 4.114) 4.708 9.947 ( 9.221 0.000 1.506) 9.343 10.154 ( -1.651 0.000 3.073) 3.489 10.204 ( -3.353 0.000 -0.076) 3.353 10.323 ( -4.354 0.000 -0.517) 4.384 10.458 ( 0.179 0.000 -1.634) 1.644 10.458 ( -0.508 0.000 -0.451) 0.679 17.675 ( 2.064 0.000 -5.575) 5.945 17.719 ( 2.135 0.000 -3.233) 3.874 17.918 ( -2.078 0.000 -3.822) 4.351 17.929 ( -0.657 0.000 0.024) 0.657 18.053 ( -2.923 0.000 -0.601) 2.984 18.092 ( -6.046 0.000 2.058) 6.387 18.117 ( 1.541 0.000 2.711) 3.118 18.202 ( -0.122 0.000 -1.432) 1.437 18.298 ( -0.341 0.000 0.961) 1.019 18.473 ( -1.741 0.000 -1.543) 2.327 18.475 ( -0.578 0.000 3.219) 3.271 18.521 ( 4.769 0.000 -9.582) 10.703 18.582 ( -1.965 0.000 -4.766) 5.155 18.712 ( 7.204 0.000 -6.902) 9.976 18.812 ( -1.765 0.000 -9.886) 10.042 19.026 ( -3.659 0.000 -5.840) 6.891 20.200 ( 0.456 0.000 0.479) 0.661 20.228 ( -1.456 0.000 1.531) 2.113 20.248 ( -1.361 0.000 0.466) 1.438 20.261 ( 0.154 0.000 -2.300) 2.305 20.276 ( 0.082 0.000 -1.641) 1.643 20.278 ( -0.152 0.000 -2.275) 2.280 21.041 ( 2.771 0.000 0.524) 2.820 21.069 ( 2.019 0.000 0.278) 2.038 ======================= Grid point 47 (21/36) ======================= q-point: ( 0.40 0.00 0.30) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 2.00e-05 2.00e-05 2.00e-05 2.00e-05 2.00e-05 2.00e-05 2.00e-05 2.00e-05 2.00e-05 2.00e-05 2.00e-05 2.00e-05 2.00e-05 2.00e-05 2.00e-05 2.00e-05 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 50 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.595 ( -1.523 0.000 4.309) 4.571 0.598 ( -2.152 0.000 7.055) 7.376 0.658 ( -0.272 0.000 3.394) 3.405 0.671 ( -1.895 0.000 -0.348) 1.926 0.691 ( -1.298 0.000 3.394) 3.633 0.696 ( -1.464 0.000 0.664) 1.607 0.799 ( 2.168 0.000 1.264) 2.510 0.848 ( -2.327 0.000 1.105) 2.577 0.856 ( 1.182 0.000 0.753) 1.401 0.878 ( 0.993 0.000 1.143) 1.514 0.889 ( -2.315 0.000 1.951) 3.028 0.909 ( -2.620 0.000 1.788) 3.172 0.995 ( 0.627 0.000 1.749) 1.858 1.010 ( -1.130 0.000 0.505) 1.238 1.074 ( 5.244 0.000 3.221) 6.154 1.092 ( 3.690 0.000 -3.540) 5.114 1.105 ( 1.740 0.000 4.134) 4.485 1.131 ( 1.985 0.000 0.315) 2.010 1.149 ( -1.253 0.000 1.486) 1.944 1.189 ( -3.016 0.000 -2.877) 4.168 1.198 ( 3.657 0.000 -3.590) 5.125 1.229 ( 1.616 0.000 -0.779) 1.794 1.256 ( -1.138 0.000 -0.563) 1.269 1.261 ( 1.214 0.000 2.069) 2.399 1.268 ( 0.547 0.000 2.316) 2.380 1.279 ( 1.096 0.000 -1.737) 2.054 1.292 ( -1.212 0.000 2.870) 3.116 1.306 ( -1.160 0.000 -1.776) 2.122 1.332 ( -2.158 0.000 -4.160) 4.687 1.335 ( -1.748 0.000 -0.134) 1.753 1.338 ( 0.544 0.000 -0.724) 0.905 1.354 ( -0.910 0.000 -0.121) 0.918 1.371 ( 0.711 0.000 2.355) 2.460 1.381 ( -0.692 0.000 1.303) 1.476 1.459 ( 0.633 0.000 -0.482) 0.795 1.485 ( 0.370 0.000 -0.391) 0.538 1.486 ( 0.705 0.000 -0.973) 1.202 1.508 ( -3.208 0.000 1.110) 3.395 1.521 ( 3.289 0.000 -1.177) 3.493 1.575 ( -2.065 0.000 -0.829) 2.226 1.615 ( 2.205 0.000 0.351) 2.232 1.645 ( -0.575 0.000 0.263) 0.632 1.688 ( 4.100 0.000 0.825) 4.182 1.742 ( -1.841 0.000 3.086) 3.594 1.745 ( 2.700 0.000 -0.280) 2.715 1.792 ( -2.825 0.000 0.732) 2.918 1.844 ( 3.757 0.000 -1.345) 3.990 1.938 ( -5.610 0.000 -2.707) 6.229 2.332 ( 8.746 0.000 -1.176) 8.825 2.420 ( 3.906 0.000 2.223) 4.494 2.464 ( -5.075 0.000 1.678) 5.346 2.482 ( -2.909 0.000 1.078) 3.103 2.512 ( 0.941 0.000 5.694) 5.771 2.519 ( 0.035 0.000 5.695) 5.695 2.607 ( 3.058 0.000 1.201) 3.285 2.644 ( -0.730 0.000 0.862) 1.129 2.669 ( 5.138 0.000 -0.396) 5.154 2.712 ( 0.399 0.000 3.846) 3.866 2.730 ( -0.444 0.000 3.113) 3.145 2.767 ( -3.782 0.000 1.709) 4.150 2.831 ( 2.636 0.000 -0.727) 2.735 2.879 ( -2.114 0.000 -1.642) 2.677 3.030 ( 2.463 0.000 4.339) 4.990 3.037 ( 0.530 0.000 8.331) 8.348 3.092 ( 3.956 0.000 -3.462) 5.257 3.168 ( -3.178 0.000 -6.072) 6.854 3.353 ( 0.441 0.000 5.782) 5.799 3.389 ( -2.573 0.000 5.050) 5.668 3.440 ( 2.726 0.000 3.735) 4.624 3.468 ( -0.459 0.000 3.837) 3.864 3.545 ( 3.043 0.000 3.669) 4.767 3.580 ( -0.943 0.000 3.027) 3.171 3.759 ( 6.290 0.000 14.197) 15.528 3.888 ( -6.713 0.000 13.122) 14.740 4.079 ( 4.006 0.000 8.788) 9.658 4.131 ( -1.406 0.000 8.195) 8.315 4.223 ( 3.227 0.000 16.518) 16.830 4.272 ( -1.606 0.000 12.381) 12.485 4.344 ( 4.284 0.000 7.889) 8.977 4.420 ( -3.849 0.000 9.848) 10.574 4.473 ( 0.733 0.000 1.440) 1.616 4.478 ( 2.758 0.000 0.079) 2.759 4.567 ( 6.257 0.000 -2.957) 6.921 4.648 ( -0.544 0.000 2.460) 2.519 4.694 ( 4.742 0.000 4.865) 6.794 4.733 ( 7.158 0.000 3.596) 8.011 4.803 ( -5.406 0.000 2.769) 6.074 4.842 ( 2.997 0.000 -0.323) 3.014 4.884 ( -6.886 0.000 5.114) 8.577 4.954 ( -11.993 0.000 0.386) 11.999 4.992 ( 3.145 0.000 -2.561) 4.056 5.133 ( -8.682 0.000 -4.588) 9.820 5.687 ( 5.912 0.000 -3.683) 6.966 5.731 ( 0.184 0.000 -9.196) 9.198 5.746 ( -0.573 0.000 -6.672) 6.696 5.781 ( -3.717 0.000 -1.424) 3.981 8.144 ( 1.204 0.000 10.744) 10.811 8.184 ( -2.496 0.000 7.932) 8.315 8.224 ( -0.381 0.000 -0.791) 0.878 8.237 ( -1.595 0.000 0.007) 1.595 8.277 ( -1.857 0.000 4.773) 5.121 8.290 ( -2.942 0.000 1.498) 3.301 8.731 ( 3.687 0.000 5.193) 6.368 8.766 ( 2.638 0.000 3.039) 4.024 8.863 ( 1.224 0.000 6.479) 6.594 8.955 ( -6.108 0.000 5.432) 8.174 9.042 ( 2.944 0.000 2.971) 4.183 9.118 ( -4.535 0.000 5.949) 7.481 9.529 ( 3.038 0.000 -1.346) 3.323 9.567 ( 7.459 0.000 4.379) 8.650 9.569 ( -1.166 0.000 2.154) 2.449 9.683 ( 2.480 0.000 5.271) 5.825 9.712 ( -3.143 0.000 3.870) 4.985 9.764 ( -1.690 0.000 7.790) 7.971 10.093 ( 4.187 0.000 1.368) 4.405 10.123 ( -1.407 0.000 2.290) 2.687 10.163 ( 1.091 0.000 1.151) 1.586 10.236 ( -4.729 0.000 2.032) 5.147 10.447 ( -0.360 0.000 -2.295) 2.323 10.451 ( -0.618 0.000 -3.297) 3.354 17.730 ( 3.694 0.000 -3.976) 5.427 17.767 ( 1.745 0.000 -2.218) 2.822 17.865 ( -2.291 0.000 -5.717) 6.159 17.898 ( -3.342 0.000 -4.191) 5.361 17.986 ( -1.717 0.000 3.442) 3.846 18.001 ( -2.982 0.000 3.570) 4.652 18.165 ( 2.378 0.000 -1.725) 2.938 18.194 ( -0.836 0.000 -1.999) 2.167 18.340 ( 4.616 0.000 0.994) 4.722 18.430 ( -3.619 0.000 -0.266) 3.629 18.473 ( 0.742 0.000 2.140) 2.265 18.513 ( -3.924 0.000 -0.477) 3.953 18.636 ( 6.868 0.000 -6.969) 9.784 18.752 ( -5.020 0.000 -9.412) 10.667 18.840 ( 6.273 0.000 -8.363) 10.454 18.943 ( -4.995 0.000 -6.777) 8.419 20.199 ( -0.383 0.000 0.980) 1.052 20.203 ( -0.910 0.000 1.032) 1.376 20.242 ( 0.749 0.000 -0.636) 0.983 20.258 ( -0.694 0.000 -0.745) 1.018 20.274 ( 0.051 0.000 -3.178) 3.179 20.277 ( -0.079 0.000 -2.221) 2.222 21.089 ( 1.899 0.000 0.290) 1.921 21.100 ( 0.804 0.000 0.203) 0.829 ======================= Grid point 50 (22/36) ======================= q-point: ( 0.00 0.33 0.30) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 2.00e-05 2.00e-05 2.00e-05 2.00e-05 2.00e-05 2.00e-05 2.00e-05 2.00e-05 2.00e-05 2.00e-05 2.00e-05 2.00e-05 2.00e-05 2.00e-05 2.00e-05 2.00e-05 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 45 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.640 ( 0.000 2.508 6.470) 6.939 0.671 ( 0.000 0.620 6.045) 6.077 0.687 ( 0.000 -0.288 6.018) 6.025 0.702 ( 0.000 -0.667 4.354) 4.404 0.757 ( 0.000 1.857 0.919) 2.072 0.784 ( 0.000 -3.272 2.007) 3.838 0.813 ( 0.000 1.586 -0.471) 1.654 0.844 ( 0.000 -1.670 -2.062) 2.654 0.845 ( 0.000 2.718 -1.193) 2.968 0.888 ( 0.000 4.365 -2.281) 4.925 0.901 ( 0.000 -1.627 -2.780) 3.221 0.908 ( 0.000 -1.424 -0.941) 1.707 0.913 ( 0.000 -0.004 -4.247) 4.247 0.979 ( 0.000 -2.000 2.618) 3.295 1.035 ( 0.000 1.838 1.680) 2.490 1.044 ( 0.000 1.159 -0.305) 1.198 1.073 ( 0.000 -0.492 -1.039) 1.149 1.114 ( 0.000 1.694 -2.108) 2.704 1.118 ( 0.000 -3.946 -0.061) 3.947 1.126 ( 0.000 2.280 5.107) 5.593 1.161 ( 0.000 -1.049 -0.362) 1.110 1.193 ( 0.000 -0.184 0.302) 0.354 1.201 ( 0.000 -2.719 1.843) 3.285 1.212 ( 0.000 -1.881 3.186) 3.700 1.248 ( 0.000 0.169 2.113) 2.120 1.266 ( 0.000 -0.682 1.586) 1.727 1.304 ( 0.000 0.888 -0.783) 1.184 1.314 ( 0.000 -1.145 0.563) 1.276 1.359 ( 0.000 0.829 1.779) 1.963 1.374 ( 0.000 0.080 1.098) 1.101 1.378 ( 0.000 2.384 -3.829) 4.511 1.394 ( 0.000 0.635 -0.219) 0.672 1.403 ( 0.000 3.026 1.016) 3.192 1.429 ( 0.000 -1.453 -0.370) 1.500 1.432 ( 0.000 0.621 0.842) 1.046 1.447 ( 0.000 3.152 2.155) 3.819 1.456 ( 0.000 -3.530 -2.572) 4.367 1.527 ( 0.000 -4.741 2.365) 5.298 1.545 ( 0.000 2.184 0.755) 2.311 1.556 ( 0.000 0.431 -1.086) 1.169 1.595 ( 0.000 1.141 -1.951) 2.260 1.630 ( 0.000 -1.543 -1.282) 2.006 1.639 ( 0.000 1.158 -2.205) 2.490 1.701 ( 0.000 -4.013 0.292) 4.023 1.715 ( 0.000 6.029 -0.573) 6.057 1.829 ( 0.000 -3.953 0.243) 3.961 1.872 ( 0.000 5.469 0.089) 5.470 2.002 ( 0.000 -6.032 -1.645) 6.252 2.167 ( 0.000 6.232 -4.040) 7.427 2.283 ( 0.000 -2.545 -0.052) 2.545 2.454 ( 0.000 -1.302 5.566) 5.717 2.466 ( 0.000 -3.926 -0.252) 3.934 2.506 ( 0.000 0.298 3.346) 3.359 2.527 ( 0.000 -1.458 1.476) 2.075 2.567 ( 0.000 2.221 2.662) 3.467 2.590 ( 0.000 -0.771 4.443) 4.510 2.598 ( 0.000 1.161 1.400) 1.819 2.620 ( 0.000 -0.977 0.223) 1.002 2.770 ( 0.000 0.260 2.264) 2.279 2.788 ( 0.000 -0.683 3.361) 3.429 2.814 ( 0.000 0.568 1.592) 1.690 2.851 ( 0.000 -1.948 1.962) 2.765 2.977 ( 0.000 7.364 1.198) 7.461 3.047 ( 0.000 -1.588 2.651) 3.090 3.108 ( 0.000 0.805 -0.799) 1.134 3.185 ( 0.000 -4.486 -7.431) 8.680 3.311 ( 0.000 2.655 6.984) 7.472 3.364 ( 0.000 -2.140 7.186) 7.498 3.412 ( 0.000 1.554 3.290) 3.639 3.446 ( 0.000 -1.286 5.050) 5.211 3.472 ( 0.000 2.905 6.061) 6.721 3.542 ( 0.000 -3.726 5.897) 6.976 3.780 ( 0.000 6.654 12.800) 14.426 3.915 ( 0.000 -6.653 12.365) 14.041 4.021 ( 0.000 1.919 8.771) 8.978 4.084 ( 0.000 -3.346 11.797) 12.263 4.248 ( 0.000 4.914 5.726) 7.545 4.253 ( 0.000 3.270 6.617) 7.381 4.293 ( 0.000 6.449 8.200) 10.433 4.396 ( 0.000 5.794 -1.939) 6.110 4.424 ( 0.000 -5.772 8.825) 10.546 4.459 ( 0.000 -0.294 3.939) 3.950 4.462 ( 0.000 -3.437 -2.449) 4.220 4.596 ( 0.000 -7.639 1.795) 7.847 4.634 ( 0.000 2.330 2.847) 3.679 4.670 ( 0.000 -0.849 3.608) 3.707 4.763 ( 0.000 5.763 3.494) 6.740 4.924 ( 0.000 -5.473 5.136) 7.505 5.028 ( 0.000 -1.776 5.024) 5.329 5.031 ( 0.000 1.934 0.406) 1.976 5.211 ( 0.000 -2.228 4.364) 4.900 5.244 ( 0.000 -4.470 -2.406) 5.076 5.628 ( 0.000 6.616 -6.590) 9.338 5.726 ( 0.000 -2.011 -3.970) 4.450 5.761 ( 0.000 2.074 -4.709) 5.146 5.811 ( 0.000 -1.573 -2.084) 2.611 8.140 ( 0.000 0.626 4.226) 4.272 8.178 ( 0.000 -3.046 3.392) 4.559 8.302 ( 0.000 6.409 2.254) 6.794 8.338 ( 0.000 2.482 1.718) 3.019 8.400 ( 0.000 -2.331 2.006) 3.076 8.472 ( 0.000 -7.467 6.170) 9.686 8.576 ( 0.000 3.405 4.523) 5.662 8.629 ( 0.000 -1.890 2.452) 3.095 8.839 ( 0.000 5.667 -3.860) 6.857 8.972 ( 0.000 -6.390 0.985) 6.466 9.109 ( 0.000 2.629 6.622) 7.125 9.174 ( 0.000 -3.425 6.873) 7.679 9.458 ( 0.000 0.236 7.397) 7.400 9.468 ( 0.000 -0.607 7.197) 7.223 9.586 ( 0.000 8.252 1.745) 8.435 9.694 ( 0.000 3.022 6.704) 7.354 9.697 ( 0.000 -1.696 4.341) 4.660 9.784 ( 0.000 -5.675 5.167) 7.675 9.869 ( 0.000 6.632 3.123) 7.331 10.034 ( 0.000 -8.651 1.910) 8.859 10.324 ( 0.000 3.293 -0.005) 3.293 10.361 ( 0.000 -1.005 -2.111) 2.338 10.447 ( 0.000 0.115 0.479) 0.492 10.457 ( 0.000 -0.548 0.436) 0.700 17.667 ( 0.000 0.984 -5.568) 5.654 17.689 ( 0.000 -0.958 -4.309) 4.414 17.936 ( 0.000 0.053 -0.031) 0.061 17.936 ( 0.000 0.011 -1.828) 1.828 18.094 ( 0.000 3.101 0.746) 3.189 18.139 ( 0.000 0.677 3.286) 3.355 18.156 ( 0.000 -0.326 -0.399) 0.515 18.189 ( 0.000 -1.602 1.030) 1.905 18.343 ( 0.000 2.122 -0.713) 2.238 18.407 ( 0.000 -3.815 -8.674) 9.476 18.468 ( 0.000 0.819 0.587) 1.008 18.528 ( 0.000 -5.050 -1.842) 5.375 18.557 ( 0.000 1.581 -8.456) 8.602 18.579 ( 0.000 -0.803 -4.505) 4.576 18.927 ( 0.000 6.246 -8.063) 10.199 19.027 ( 0.000 -3.407 -6.758) 7.568 20.218 ( 0.000 1.836 -0.939) 2.062 20.246 ( 0.000 -0.192 0.342) 0.393 20.251 ( 0.000 -0.449 -1.031) 1.124 20.259 ( 0.000 -0.539 1.256) 1.367 20.279 ( 0.000 0.232 -1.918) 1.932 20.280 ( 0.000 0.129 -1.722) 1.727 21.019 ( 0.000 0.733 0.608) 0.952 21.036 ( 0.000 -0.864 0.443) 0.971 ======================= Grid point 51 (23/36) ======================= q-point: ( 0.20 0.33 0.30) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 2.00e-05 2.00e-05 2.00e-05 2.00e-05 2.00e-05 2.00e-05 2.00e-05 2.00e-05 2.00e-05 2.00e-05 2.00e-05 2.00e-05 2.00e-05 2.00e-05 2.00e-05 2.00e-05 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 75 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.636 ( -2.844 -0.729 7.397) 7.958 0.669 ( 0.102 1.377 5.203) 5.383 0.683 ( -1.640 3.144 3.412) 4.921 0.703 ( -0.507 -0.481 2.059) 2.174 0.721 ( -1.754 -0.396 1.042) 2.078 0.751 ( -2.071 0.930 2.306) 3.236 0.773 ( -2.982 -2.594 -0.721) 4.017 0.810 ( -0.483 -2.976 1.961) 3.597 0.846 ( -0.735 1.351 -0.133) 1.543 0.886 ( -1.008 -0.084 0.387) 1.082 0.917 ( 0.595 1.505 0.396) 1.666 0.945 ( -1.957 -1.654 2.431) 3.532 0.989 ( 3.965 -0.507 -3.102) 5.059 0.998 ( 4.438 0.262 -1.976) 4.865 1.027 ( 0.539 -0.331 -0.914) 1.111 1.036 ( 2.701 3.854 1.116) 4.837 1.071 ( 0.759 2.169 -1.068) 2.534 1.112 ( 0.475 2.132 0.944) 2.380 1.136 ( 1.813 -3.453 0.030) 3.900 1.156 ( 1.340 0.036 -0.005) 1.341 1.168 ( 0.585 -1.386 0.761) 1.686 1.190 ( 1.914 -1.307 1.549) 2.788 1.229 ( 1.651 -2.085 0.994) 2.839 1.243 ( -0.054 0.448 1.263) 1.341 1.270 ( 1.582 -0.774 0.080) 1.763 1.279 ( 3.062 -0.475 0.660) 3.168 1.290 ( -1.609 0.370 1.004) 1.932 1.319 ( -0.118 0.168 0.865) 0.889 1.330 ( -2.737 0.073 0.438) 2.773 1.339 ( -0.636 -0.437 0.536) 0.940 1.376 ( -0.527 3.461 0.084) 3.501 1.396 ( 0.079 2.267 -0.079) 2.269 1.411 ( -1.886 1.769 0.835) 2.717 1.431 ( 0.062 -0.631 -1.074) 1.247 1.439 ( 1.737 -0.286 0.026) 1.761 1.462 ( 1.643 0.411 0.213) 1.707 1.484 ( -0.701 -0.063 -1.413) 1.579 1.508 ( 1.289 -2.531 -0.180) 2.846 1.515 ( -3.429 -0.691 -3.759) 5.134 1.565 ( 0.306 -2.594 2.857) 3.871 1.585 ( -0.295 0.642 0.733) 1.018 1.618 ( 2.374 2.219 -1.167) 3.453 1.673 ( 0.193 -0.467 -0.685) 0.851 1.707 ( 1.891 1.647 -1.252) 2.803 1.731 ( 0.951 0.125 0.577) 1.119 1.814 ( -1.831 -3.425 -0.206) 3.889 1.862 ( -0.861 4.610 0.911) 4.777 1.975 ( -2.522 -4.625 -0.886) 5.342 2.234 ( 6.552 5.752 -3.522) 9.403 2.342 ( 5.156 -2.062 0.267) 5.559 2.470 ( 1.396 -0.890 2.193) 2.748 2.489 ( 1.142 -0.981 3.168) 3.508 2.502 ( 0.912 -1.125 4.678) 4.897 2.533 ( -1.854 -0.048 3.604) 4.053 2.542 ( 0.559 -2.857 1.867) 3.458 2.586 ( 1.095 1.085 -1.617) 2.234 2.632 ( 1.937 0.359 3.765) 4.250 2.651 ( 1.904 -0.542 0.380) 2.016 2.752 ( -0.990 0.113 2.656) 2.837 2.789 ( -0.722 -1.117 3.271) 3.531 2.837 ( 2.109 1.589 0.632) 2.715 2.882 ( 2.653 -0.817 1.438) 3.126 2.994 ( 1.531 4.193 1.482) 4.704 3.028 ( -1.825 -0.946 4.921) 5.333 3.097 ( 0.363 2.137 -1.351) 2.554 3.176 ( -0.572 -3.406 -6.234) 7.127 3.333 ( 0.722 0.209 6.606) 6.649 3.370 ( -0.021 -2.559 6.526) 7.010 3.433 ( 2.386 2.413 1.916) 3.897 3.465 ( -0.409 0.986 4.605) 4.727 3.496 ( 3.468 0.486 5.174) 6.248 3.546 ( 2.028 -2.807 5.650) 6.626 3.759 ( -1.485 4.422 13.006) 13.817 3.920 ( -0.678 -4.339 12.237) 13.001 4.042 ( 2.082 2.305 9.984) 10.456 4.099 ( 1.400 -2.630 11.845) 12.214 4.220 ( -0.644 2.050 10.580) 10.796 4.284 ( 1.093 2.038 3.290) 4.021 4.313 ( 1.833 4.412 8.904) 10.105 4.420 ( -0.731 -4.527 10.932) 11.855 4.430 ( 4.397 5.494 -2.088) 7.340 4.458 ( 1.528 -0.254 2.496) 2.938 4.514 ( 3.244 -0.655 -0.365) 3.330 4.641 ( 1.951 -1.006 0.246) 2.209 4.648 ( 4.893 -4.448 1.553) 6.793 4.659 ( -0.619 1.187 3.625) 3.865 4.746 ( -1.238 3.074 4.215) 5.362 4.901 ( -2.170 -2.624 4.953) 6.010 4.953 ( -6.803 -2.349 4.486) 8.481 5.006 ( -3.442 0.419 1.786) 3.900 5.157 ( -4.541 0.113 1.498) 4.783 5.225 ( -4.048 -3.125 -3.503) 6.199 5.625 ( -0.100 2.861 -6.796) 7.375 5.703 ( -1.439 -1.268 -1.350) 2.346 5.767 ( 1.544 0.207 -6.009) 6.207 5.828 ( -0.043 0.501 -4.384) 4.413 8.142 ( 0.317 0.811 4.987) 5.063 8.180 ( 0.107 -2.751 3.585) 4.520 8.277 ( -2.495 4.398 3.528) 6.165 8.298 ( -3.679 1.260 1.422) 4.141 8.343 ( -4.674 -0.253 3.518) 5.855 8.393 ( -5.273 -2.829 5.001) 7.798 8.649 ( 4.389 0.875 4.498) 6.345 8.675 ( 4.745 -0.170 0.898) 4.832 8.819 ( -1.150 -2.111 3.818) 4.512 9.010 ( 1.705 -1.426 -1.966) 2.967 9.078 ( -3.069 2.581 6.517) 7.652 9.144 ( -2.961 -3.223 6.441) 7.787 9.433 ( 2.265 -0.485 4.763) 5.297 9.496 ( 1.585 -0.005 7.856) 8.015 9.631 ( 3.529 6.852 2.992) 8.268 9.672 ( -0.046 1.515 5.568) 5.771 9.754 ( 1.813 -0.220 8.239) 8.439 9.831 ( -1.915 4.221 1.558) 4.890 9.894 ( 8.056 -3.892 0.787) 8.981 10.026 ( -0.579 -7.043 1.817) 7.296 10.284 ( -3.450 2.768 0.351) 4.438 10.311 ( -4.320 -0.758 -0.137) 4.388 10.446 ( -0.326 -0.322 0.146) 0.481 10.469 ( 0.438 0.231 -1.410) 1.495 17.685 ( 1.920 0.759 -4.922) 5.338 17.711 ( 2.325 -0.711 -3.715) 4.440 17.905 ( -1.925 -0.356 -1.634) 2.550 17.949 ( -0.522 0.762 -3.031) 3.169 18.065 ( -4.626 0.841 1.751) 5.017 18.089 ( -3.422 0.437 -0.260) 3.460 18.141 ( -2.349 0.856 2.801) 3.755 18.183 ( 0.652 -1.222 -1.681) 2.178 18.293 ( 0.400 -0.424 0.463) 0.745 18.454 ( -0.386 0.367 1.421) 1.517 18.496 ( 5.436 -0.806 -2.259) 5.942 18.507 ( -1.645 0.105 -4.607) 4.893 18.591 ( -1.428 0.444 -7.375) 7.525 18.619 ( 5.662 -4.129 -5.741) 9.059 18.912 ( -1.437 5.480 -8.190) 9.958 18.998 ( -2.784 -2.743 -6.946) 7.970 20.214 ( -1.084 0.801 0.865) 1.602 20.231 ( -0.590 0.280 0.197) 0.682 20.244 ( -0.791 0.008 0.538) 0.957 20.255 ( 0.040 -0.636 -1.991) 2.091 20.280 ( -0.147 0.243 -1.984) 2.004 20.282 ( 0.116 0.201 -2.212) 2.224 21.047 ( 2.550 0.513 0.501) 2.648 21.061 ( 2.252 -0.637 0.326) 2.363 ======================= Grid point 52 (24/36) ======================= q-point: ( 0.40 0.33 0.30) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 2.00e-05 2.00e-05 2.00e-05 2.00e-05 2.00e-05 2.00e-05 2.00e-05 2.00e-05 2.00e-05 2.00e-05 2.00e-05 2.00e-05 2.00e-05 2.00e-05 2.00e-05 2.00e-05 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 75 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.575 ( -2.490 -1.137 6.367) 6.931 0.628 ( -1.660 1.687 3.082) 3.886 0.666 ( -0.739 1.066 4.753) 4.927 0.678 ( -1.360 1.062 0.660) 1.847 0.691 ( -1.301 1.100 2.411) 2.952 0.737 ( -0.163 1.382 2.745) 3.077 0.754 ( 0.517 -3.568 1.546) 3.923 0.805 ( -0.639 -3.843 4.282) 5.789 0.820 ( -1.433 -0.452 1.338) 2.012 0.866 ( -0.507 -0.220 0.777) 0.954 0.899 ( -1.138 -1.197 -0.498) 1.725 0.904 ( -1.128 0.568 -0.252) 1.288 1.001 ( -0.497 -0.432 1.837) 1.952 1.049 ( 0.427 3.122 0.681) 3.224 1.086 ( 3.639 0.376 -1.112) 3.824 1.101 ( 2.177 -0.090 1.172) 2.474 1.123 ( 2.637 2.742 0.359) 3.821 1.147 ( -0.375 -0.169 -0.606) 0.732 1.156 ( 3.337 1.241 0.248) 3.569 1.184 ( 0.259 -0.872 -0.905) 1.283 1.193 ( 2.954 -1.182 -0.792) 3.279 1.210 ( -0.310 -0.655 0.158) 0.742 1.247 ( 0.915 0.250 -0.295) 0.993 1.254 ( -1.121 -0.599 0.993) 1.613 1.262 ( 0.894 -0.562 0.871) 1.369 1.270 ( -0.746 -1.597 -0.767) 1.923 1.290 ( -1.216 0.354 -0.289) 1.299 1.299 ( -1.387 -0.325 0.582) 1.539 1.314 ( -0.301 0.744 -0.607) 1.006 1.342 ( 0.381 -0.611 -0.183) 0.743 1.361 ( -3.987 0.707 -3.510) 5.359 1.377 ( -2.112 0.308 0.484) 2.188 1.396 ( 1.369 0.930 0.970) 1.918 1.407 ( 1.530 4.394 3.467) 5.802 1.467 ( -0.409 0.187 -0.912) 1.017 1.478 ( 0.416 -0.415 -0.942) 1.111 1.489 ( 2.331 -0.825 0.005) 2.472 1.493 ( 0.056 -0.359 -1.188) 1.242 1.520 ( -0.402 -0.265 -0.442) 0.653 1.574 ( 0.034 -0.540 -1.230) 1.344 1.575 ( -0.442 -2.133 2.114) 3.036 1.667 ( 1.098 1.602 0.803) 2.101 1.683 ( 1.449 -0.153 1.429) 2.041 1.740 ( 0.403 0.170 -0.029) 0.438 1.760 ( 1.932 0.236 -0.983) 2.181 1.773 ( -0.476 -1.338 0.444) 1.488 1.835 ( -2.488 -0.460 0.264) 2.544 1.931 ( -1.540 -0.438 0.320) 1.633 2.366 ( 6.266 3.081 -2.675) 7.477 2.418 ( 1.828 -0.744 1.119) 2.269 2.481 ( -0.482 0.388 0.821) 1.028 2.491 ( -1.813 1.174 3.392) 4.021 2.512 ( 1.102 1.210 3.535) 3.896 2.526 ( 0.893 0.041 4.478) 4.566 2.560 ( 0.982 -4.479 2.262) 5.113 2.616 ( 0.896 -1.462 -1.369) 2.194 2.658 ( 1.165 -0.532 4.148) 4.341 2.679 ( 1.250 -1.085 1.772) 2.425 2.734 ( -1.044 0.007 1.969) 2.228 2.764 ( -1.577 -0.084 1.232) 2.003 2.868 ( 0.954 1.753 -0.443) 2.044 2.923 ( 1.269 2.583 -0.034) 2.878 3.008 ( 0.024 -1.482 7.716) 7.857 3.022 ( 1.030 -0.358 4.574) 4.702 3.129 ( 2.025 1.782 -4.472) 5.222 3.167 ( -0.372 -0.087 -4.727) 4.742 3.326 ( -0.329 -1.064 6.134) 6.234 3.348 ( -2.193 -2.271 5.784) 6.590 3.450 ( 0.105 -0.505 3.619) 3.655 3.486 ( 1.366 1.173 2.319) 2.936 3.534 ( 1.133 0.301 2.751) 2.990 3.631 ( 4.241 2.286 4.860) 6.844 3.755 ( 1.655 -0.276 13.227) 13.333 3.865 ( -4.507 -1.377 13.428) 14.231 4.073 ( 0.681 -0.073 11.387) 11.407 4.150 ( 3.753 1.188 8.031) 8.944 4.220 ( 0.480 -0.570 14.850) 14.869 4.261 ( -2.971 -0.799 8.217) 8.774 4.357 ( 2.243 1.057 9.543) 9.860 4.393 ( -1.730 -2.126 11.014) 11.350 4.509 ( 2.695 4.475 2.525) 5.802 4.544 ( 2.838 4.315 0.543) 5.193 4.577 ( 5.816 0.551 -0.987) 5.924 4.639 ( -0.036 -1.085 4.670) 4.795 4.704 ( 4.456 -2.776 1.671) 5.509 4.748 ( 4.567 1.084 4.441) 6.462 4.774 ( -1.721 -1.702 2.700) 3.626 4.790 ( -3.298 -1.561 0.704) 3.716 4.886 ( -4.788 0.923 3.987) 6.299 4.934 ( 1.517 -2.280 -0.509) 2.785 5.027 ( -6.888 3.304 -4.265) 8.749 5.109 ( -8.173 -2.520 -3.904) 9.402 5.640 ( 1.522 -2.137 -7.662) 8.099 5.691 ( -0.028 -1.550 0.411) 1.604 5.794 ( -1.658 1.332 -7.327) 7.630 5.805 ( 0.639 1.450 -5.666) 5.884 8.156 ( 1.075 0.567 6.787) 6.895 8.178 ( -0.319 -1.059 6.393) 6.488 8.223 ( -2.281 0.516 5.636) 6.102 8.237 ( -2.358 -0.169 2.045) 3.125 8.272 ( -2.184 2.015 3.965) 4.955 8.329 ( -1.521 0.622 0.326) 1.675 8.707 ( 2.242 -1.053 4.053) 4.750 8.742 ( 0.162 -1.874 2.275) 2.952 8.839 ( 3.982 -1.359 6.139) 7.443 9.003 ( -3.755 3.630 4.512) 6.902 9.026 ( 0.491 -0.946 4.534) 4.657 9.079 ( -3.367 -3.101 5.367) 7.054 9.523 ( 1.323 -0.361 5.361) 5.534 9.551 ( 7.936 -0.275 0.146) 7.942 9.646 ( -0.219 4.477 5.592) 7.167 9.709 ( -2.389 -0.256 3.045) 3.879 9.728 ( -1.102 1.402 5.232) 5.528 9.808 ( 0.486 5.310 5.015) 7.320 9.990 ( 0.288 -6.526 -0.972) 6.604 10.053 ( 3.672 -4.298 1.679) 5.897 10.229 ( -1.787 2.506 0.653) 3.147 10.240 ( -2.521 0.137 2.979) 3.905 10.433 ( -0.685 -0.469 -1.147) 1.416 10.468 ( -0.256 0.570 -3.059) 3.122 17.735 ( 3.156 0.315 -3.153) 4.472 17.767 ( 2.970 -0.026 -2.744) 4.043 17.859 ( -2.792 -0.315 -5.644) 6.304 17.902 ( -3.875 0.186 -4.145) 5.678 17.975 ( -2.839 -0.347 5.085) 5.834 18.041 ( -1.346 3.204 0.239) 3.484 18.119 ( -0.134 -3.680 -1.946) 4.165 18.198 ( 0.394 0.032 -0.306) 0.499 18.361 ( 5.786 1.259 0.302) 5.929 18.444 ( -1.417 1.041 0.623) 1.865 18.484 ( -0.475 0.526 0.382) 0.806 18.516 ( -4.775 0.374 -1.148) 4.925 18.613 ( 5.938 -1.593 -5.953) 8.558 18.682 ( -0.151 -3.434 -7.835) 8.556 18.878 ( -1.648 1.338 -4.494) 4.970 18.955 ( -1.204 0.795 -10.962) 11.057 20.186 ( -1.031 -0.365 1.928) 2.217 20.227 ( -0.571 0.997 -0.388) 1.213 20.237 ( 0.412 0.103 0.506) 0.660 20.259 ( 0.197 -0.792 -2.354) 2.492 20.274 ( -0.366 0.693 -2.411) 2.535 20.283 ( 0.012 0.102 -2.659) 2.661 21.089 ( 1.492 -0.002 0.371) 1.538 21.098 ( 1.217 -0.110 0.141) 1.231 ======================= Grid point 60 (25/36) ======================= q-point: ( 0.00 0.00 0.40) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 2.00e-05 2.00e-05 2.00e-05 2.00e-05 2.00e-05 2.00e-05 2.00e-05 2.00e-05 2.00e-05 2.00e-05 2.00e-05 2.00e-05 2.00e-05 2.00e-05 2.00e-05 2.00e-05 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 36 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.670 ( 0.000 0.000 -0.307) 0.307 0.694 ( 0.000 0.000 0.031) 0.031 0.702 ( 0.000 0.000 -2.662) 2.662 0.707 ( 0.000 0.000 -0.641) 0.641 0.777 ( 0.000 0.000 -2.307) 2.307 0.777 ( 0.000 0.000 3.620) 3.620 0.779 ( 0.000 0.000 -3.979) 3.979 0.816 ( 0.000 0.000 -1.578) 1.578 0.829 ( 0.000 0.000 2.932) 2.932 0.851 ( 0.000 0.000 -1.088) 1.088 0.896 ( 0.000 0.000 0.926) 0.926 0.903 ( 0.000 0.000 0.023) 0.023 0.933 ( 0.000 0.000 0.872) 0.872 1.023 ( 0.000 0.000 2.654) 2.654 1.035 ( 0.000 0.000 -1.397) 1.397 1.054 ( 0.000 0.000 1.488) 1.488 1.072 ( 0.000 0.000 1.202) 1.202 1.076 ( 0.000 0.000 1.333) 1.333 1.186 ( 0.000 0.000 -0.090) 0.090 1.195 ( 0.000 0.000 0.946) 0.946 1.197 ( 0.000 0.000 -0.891) 0.891 1.206 ( 0.000 0.000 2.777) 2.777 1.242 ( 0.000 0.000 -2.985) 2.985 1.249 ( 0.000 0.000 -2.663) 2.663 1.260 ( 0.000 0.000 3.292) 3.292 1.267 ( 0.000 0.000 -0.350) 0.350 1.274 ( 0.000 0.000 1.527) 1.527 1.325 ( 0.000 0.000 0.655) 0.655 1.354 ( 0.000 0.000 -0.846) 0.846 1.365 ( 0.000 0.000 1.461) 1.461 1.370 ( 0.000 0.000 0.573) 0.573 1.412 ( 0.000 0.000 -1.447) 1.447 1.418 ( 0.000 0.000 6.142) 6.142 1.422 ( 0.000 0.000 1.525) 1.525 1.436 ( 0.000 0.000 1.776) 1.776 1.455 ( 0.000 0.000 -1.814) 1.814 1.470 ( 0.000 0.000 -1.088) 1.088 1.491 ( 0.000 0.000 1.055) 1.055 1.537 ( 0.000 0.000 -4.109) 4.109 1.567 ( 0.000 0.000 2.876) 2.876 1.577 ( 0.000 0.000 -3.483) 3.483 1.578 ( 0.000 0.000 -1.450) 1.450 1.640 ( 0.000 0.000 0.440) 0.440 1.672 ( 0.000 0.000 2.569) 2.569 1.717 ( 0.000 0.000 -6.246) 6.246 1.786 ( 0.000 0.000 1.033) 1.033 1.882 ( 0.000 0.000 -0.312) 0.312 2.000 ( 0.000 0.000 -3.739) 3.739 2.089 ( 0.000 0.000 1.684) 1.684 2.321 ( 0.000 0.000 2.927) 2.927 2.486 ( 0.000 0.000 -1.761) 1.761 2.495 ( 0.000 0.000 -3.111) 3.111 2.559 ( 0.000 0.000 0.390) 0.390 2.606 ( 0.000 0.000 4.683) 4.683 2.608 ( 0.000 0.000 0.999) 0.999 2.619 ( 0.000 0.000 4.493) 4.493 2.663 ( 0.000 0.000 4.093) 4.093 2.757 ( 0.000 0.000 1.776) 1.776 2.758 ( 0.000 0.000 -1.045) 1.045 2.767 ( 0.000 0.000 0.977) 0.977 2.819 ( 0.000 0.000 -2.219) 2.219 2.862 ( 0.000 0.000 0.197) 0.197 2.895 ( 0.000 0.000 0.939) 0.939 3.082 ( 0.000 0.000 -7.760) 7.760 3.140 ( 0.000 0.000 4.963) 4.963 3.146 ( 0.000 0.000 1.525) 1.525 3.365 ( 0.000 0.000 2.601) 2.601 3.442 ( 0.000 0.000 1.201) 1.201 3.482 ( 0.000 0.000 3.504) 3.504 3.534 ( 0.000 0.000 3.153) 3.153 3.568 ( 0.000 0.000 5.412) 5.412 3.675 ( 0.000 0.000 2.478) 2.478 3.912 ( 0.000 0.000 3.974) 3.974 4.136 ( 0.000 0.000 11.972) 11.972 4.208 ( 0.000 0.000 3.569) 3.569 4.223 ( 0.000 0.000 4.481) 4.481 4.323 ( 0.000 0.000 9.846) 9.846 4.324 ( 0.000 0.000 3.670) 3.670 4.334 ( 0.000 0.000 2.776) 2.776 4.478 ( 0.000 0.000 6.754) 6.754 4.482 ( 0.000 0.000 1.627) 1.627 4.533 ( 0.000 0.000 3.288) 3.288 4.561 ( 0.000 0.000 -0.821) 0.821 4.647 ( 0.000 0.000 -7.042) 7.042 4.688 ( 0.000 0.000 9.679) 9.679 4.772 ( 0.000 0.000 8.510) 8.510 4.839 ( 0.000 0.000 4.939) 4.939 5.040 ( 0.000 0.000 2.150) 2.150 5.042 ( 0.000 0.000 -3.675) 3.675 5.122 ( 0.000 0.000 5.865) 5.865 5.245 ( 0.000 0.000 -2.886) 2.886 5.280 ( 0.000 0.000 2.814) 2.814 5.391 ( 0.000 0.000 -7.940) 7.940 5.642 ( 0.000 0.000 -6.164) 6.164 5.719 ( 0.000 0.000 0.697) 0.697 5.802 ( 0.000 0.000 -0.774) 0.774 8.188 ( 0.000 0.000 -1.396) 1.396 8.261 ( 0.000 0.000 4.430) 4.430 8.269 ( 0.000 0.000 1.014) 1.014 8.358 ( 0.000 0.000 3.437) 3.437 8.490 ( 0.000 0.000 1.376) 1.376 8.619 ( 0.000 0.000 5.229) 5.229 8.641 ( 0.000 0.000 -1.518) 1.518 8.653 ( 0.000 0.000 2.544) 2.544 8.678 ( 0.000 0.000 -3.919) 3.919 9.138 ( 0.000 0.000 4.574) 4.574 9.180 ( 0.000 0.000 3.637) 3.637 9.334 ( 0.000 0.000 4.050) 4.050 9.453 ( 0.000 0.000 -0.227) 0.227 9.576 ( 0.000 0.000 4.604) 4.604 9.641 ( 0.000 0.000 6.220) 6.220 9.691 ( 0.000 0.000 0.868) 0.868 9.768 ( 0.000 0.000 1.686) 1.686 9.934 ( 0.000 0.000 3.812) 3.812 9.962 ( 0.000 0.000 8.939) 8.939 10.241 ( 0.000 0.000 0.139) 0.139 10.244 ( 0.000 0.000 4.306) 4.306 10.311 ( 0.000 0.000 -3.458) 3.458 10.423 ( 0.000 0.000 -3.259) 3.259 10.443 ( 0.000 0.000 -1.662) 1.662 17.544 ( 0.000 0.000 -4.602) 4.602 17.632 ( 0.000 0.000 -2.805) 2.805 17.898 ( 0.000 0.000 -1.300) 1.300 17.925 ( 0.000 0.000 -0.987) 0.987 18.091 ( 0.000 0.000 1.855) 1.855 18.109 ( 0.000 0.000 -7.206) 7.206 18.135 ( 0.000 0.000 -2.677) 2.677 18.155 ( 0.000 0.000 -3.055) 3.055 18.235 ( 0.000 0.000 -2.533) 2.533 18.383 ( 0.000 0.000 2.254) 2.254 18.448 ( 0.000 0.000 -0.024) 0.024 18.556 ( 0.000 0.000 3.343) 3.343 18.558 ( 0.000 0.000 0.279) 0.279 18.585 ( 0.000 0.000 -1.871) 1.871 18.673 ( 0.000 0.000 -6.390) 6.390 18.943 ( 0.000 0.000 -5.445) 5.445 20.204 ( 0.000 0.000 0.464) 0.464 20.216 ( 0.000 0.000 -1.213) 1.213 20.248 ( 0.000 0.000 -1.072) 1.072 20.254 ( 0.000 0.000 -0.781) 0.781 20.282 ( 0.000 0.000 0.693) 0.693 20.286 ( 0.000 0.000 1.770) 1.770 21.021 ( 0.000 0.000 0.342) 0.342 21.052 ( 0.000 0.000 0.235) 0.235 ======================= Grid point 61 (26/36) ======================= q-point: ( 0.20 0.00 0.40) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 2.00e-05 2.00e-05 2.00e-05 2.00e-05 2.00e-05 2.00e-05 2.00e-05 2.00e-05 2.00e-05 2.00e-05 2.00e-05 2.00e-05 2.00e-05 2.00e-05 2.00e-05 2.00e-05 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 52 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.680 ( -0.809 0.000 1.656) 1.843 0.688 ( -0.578 0.000 -2.352) 2.422 0.698 ( -0.992 0.000 -0.159) 1.005 0.748 ( -0.605 0.000 -0.260) 0.659 0.752 ( -1.861 0.000 4.446) 4.820 0.789 ( 1.152 0.000 5.538) 5.657 0.797 ( 0.246 0.000 -0.896) 0.930 0.844 ( 0.999 0.000 0.028) 0.999 0.869 ( 7.072 0.000 -0.948) 7.136 0.876 ( 1.712 0.000 -1.806) 2.488 0.890 ( -0.080 0.000 -1.063) 1.066 0.919 ( 3.576 0.000 -3.712) 5.155 0.948 ( 2.365 0.000 -1.081) 2.600 1.022 ( -0.763 0.000 1.265) 1.477 1.048 ( 0.385 0.000 3.501) 3.522 1.053 ( 0.101 0.000 2.660) 2.662 1.068 ( -1.202 0.000 5.169) 5.307 1.104 ( 2.935 0.000 0.430) 2.967 1.163 ( -0.685 0.000 -1.889) 2.009 1.169 ( -1.257 0.000 -0.491) 1.349 1.200 ( 0.310 0.000 -0.580) 0.657 1.203 ( 0.099 0.000 -0.939) 0.945 1.231 ( -0.997 0.000 -0.956) 1.382 1.243 ( 0.241 0.000 -2.978) 2.988 1.271 ( 0.995 0.000 2.775) 2.948 1.275 ( 0.736 0.000 -0.895) 1.158 1.288 ( -0.645 0.000 -1.365) 1.510 1.327 ( -0.390 0.000 -0.659) 0.766 1.328 ( -2.692 0.000 2.380) 3.593 1.348 ( -0.816 0.000 0.993) 1.286 1.377 ( -1.575 0.000 -2.800) 3.212 1.404 ( -1.080 0.000 0.033) 1.080 1.407 ( -0.410 0.000 0.270) 0.491 1.416 ( -1.689 0.000 2.153) 2.736 1.435 ( 0.716 0.000 3.863) 3.928 1.449 ( 2.228 0.000 0.632) 2.316 1.482 ( 0.535 0.000 -0.310) 0.618 1.503 ( 1.242 0.000 0.278) 1.273 1.556 ( 4.148 0.000 -1.640) 4.460 1.566 ( -1.014 0.000 -1.653) 1.939 1.581 ( -0.294 0.000 2.127) 2.147 1.595 ( 1.346 0.000 -1.046) 1.704 1.659 ( -1.239 0.000 0.647) 1.398 1.660 ( 2.258 0.000 -1.423) 2.669 1.758 ( 3.421 0.000 -3.258) 4.724 1.794 ( 0.792 0.000 1.107) 1.361 1.856 ( -2.529 0.000 0.067) 2.530 1.965 ( -3.762 0.000 -3.262) 4.979 2.154 ( 6.857 0.000 0.502) 6.875 2.382 ( 5.437 0.000 3.144) 6.281 2.506 ( 2.288 0.000 -2.892) 3.688 2.539 ( 3.921 0.000 -0.376) 3.939 2.554 ( -1.992 0.000 1.870) 2.732 2.573 ( -1.314 0.000 0.858) 1.569 2.617 ( -0.218 0.000 4.014) 4.020 2.642 ( 2.523 0.000 4.543) 5.196 2.657 ( -0.738 0.000 2.228) 2.347 2.769 ( 1.039 0.000 1.684) 1.979 2.770 ( 1.265 0.000 0.880) 1.541 2.786 ( 0.463 0.000 -0.566) 0.731 2.842 ( -1.987 0.000 0.867) 2.168 2.849 ( 4.586 0.000 -3.886) 6.011 2.883 ( -1.237 0.000 0.233) 1.259 3.075 ( -0.926 0.000 -7.419) 7.477 3.141 ( -0.003 0.000 2.652) 2.652 3.158 ( 1.734 0.000 5.689) 5.948 3.398 ( 2.945 0.000 0.498) 2.987 3.474 ( -1.601 0.000 3.784) 4.109 3.487 ( 3.755 0.000 3.564) 5.177 3.516 ( -0.808 0.000 1.829) 1.999 3.571 ( 0.043 0.000 3.376) 3.376 3.662 ( -1.153 0.000 2.597) 2.842 3.973 ( 5.830 0.000 10.196) 11.745 4.168 ( 3.363 0.000 9.088) 9.690 4.217 ( 0.698 0.000 5.015) 5.064 4.245 ( 3.773 0.000 2.380) 4.461 4.269 ( -2.816 0.000 9.497) 9.906 4.357 ( 1.972 0.000 2.050) 2.845 4.377 ( 2.649 0.000 3.966) 4.769 4.464 ( 0.419 0.000 -0.457) 0.620 4.509 ( -2.364 0.000 2.074) 3.145 4.568 ( 6.622 0.000 10.240) 12.195 4.581 ( 2.019 0.000 -0.786) 2.166 4.657 ( 1.834 0.000 -3.958) 4.362 4.714 ( 3.193 0.000 5.260) 6.153 4.754 ( -1.910 0.000 9.480) 9.670 4.817 ( -2.019 0.000 4.034) 4.511 5.010 ( -2.886 0.000 -1.016) 3.059 5.033 ( -1.507 0.000 1.813) 2.358 5.051 ( -7.573 0.000 5.287) 9.236 5.179 ( -7.734 0.000 -2.668) 8.181 5.202 ( -6.740 0.000 2.678) 7.252 5.432 ( 3.913 0.000 -9.753) 10.509 5.607 ( -3.213 0.000 -6.887) 7.599 5.718 ( -0.097 0.000 0.483) 0.492 5.795 ( -1.092 0.000 -1.238) 1.651 8.185 ( -0.221 0.000 -1.319) 1.338 8.267 ( -0.221 0.000 1.042) 1.065 8.270 ( 0.718 0.000 4.394) 4.452 8.318 ( -3.742 0.000 2.801) 4.674 8.395 ( -5.675 0.000 -0.098) 5.676 8.529 ( -5.568 0.000 6.635) 8.662 8.691 ( 6.788 0.000 1.693) 6.996 8.733 ( 4.745 0.000 2.723) 5.471 8.839 ( 10.755 0.000 -2.688) 11.085 9.086 ( -4.876 0.000 3.868) 6.224 9.146 ( -3.706 0.000 3.708) 5.242 9.297 ( -3.863 0.000 3.707) 5.354 9.458 ( 1.125 0.000 0.478) 1.222 9.595 ( 0.220 0.000 1.593) 1.608 9.649 ( 2.168 0.000 7.683) 7.983 9.706 ( 3.044 0.000 3.026) 4.292 9.856 ( 5.816 0.000 2.414) 6.297 9.931 ( -3.428 0.000 8.718) 9.367 9.968 ( 4.376 0.000 1.154) 4.526 10.208 ( -3.042 0.000 0.338) 3.061 10.220 ( -2.427 0.000 3.717) 4.439 10.298 ( -1.245 0.000 -2.058) 2.406 10.396 ( -2.651 0.000 -4.603) 5.312 10.427 ( -1.762 0.000 -2.293) 2.892 17.574 ( 3.153 0.000 -4.178) 5.235 17.660 ( 2.845 0.000 -2.590) 3.847 17.862 ( -3.738 0.000 -1.847) 4.169 17.902 ( -2.601 0.000 -1.734) 3.126 18.072 ( -1.729 0.000 1.753) 2.462 18.090 ( -0.886 0.000 -5.666) 5.735 18.099 ( -2.881 0.000 -1.322) 3.170 18.153 ( -0.606 0.000 -2.493) 2.565 18.277 ( 3.771 0.000 -0.761) 3.847 18.412 ( 2.758 0.000 -0.266) 2.770 18.438 ( -1.156 0.000 -1.172) 1.646 18.547 ( -0.003 0.000 2.192) 2.192 18.551 ( -0.828 0.000 0.593) 1.018 18.639 ( 4.631 0.000 -1.888) 5.001 18.654 ( -1.937 0.000 -6.083) 6.383 18.914 ( -2.978 0.000 -4.984) 5.806 20.206 ( 0.173 0.000 -0.041) 0.178 20.220 ( 0.348 0.000 -1.465) 1.505 20.249 ( -0.646 0.000 0.009) 0.646 20.250 ( -0.070 0.000 -0.522) 0.527 20.263 ( -1.487 0.000 0.527) 1.578 20.269 ( -1.387 0.000 1.110) 1.777 21.049 ( 2.559 0.000 0.255) 2.572 21.074 ( 1.900 0.000 0.179) 1.908 ======================= Grid point 62 (27/36) ======================= q-point: ( 0.40 0.00 0.40) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 2.00e-05 2.00e-05 2.00e-05 2.00e-05 2.00e-05 2.00e-05 2.00e-05 2.00e-05 2.00e-05 2.00e-05 2.00e-05 2.00e-05 2.00e-05 2.00e-05 2.00e-05 2.00e-05 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 52 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.676 ( -0.397 0.000 -0.974) 1.052 0.678 ( -0.191 0.000 2.394) 2.402 0.682 ( 0.472 0.000 2.013) 2.067 0.711 ( -2.075 0.000 4.609) 5.055 0.746 ( 0.242 0.000 3.441) 3.450 0.767 ( -1.895 0.000 5.297) 5.626 0.810 ( 1.595 0.000 0.039) 1.596 0.846 ( -2.104 0.000 -0.997) 2.328 0.865 ( 1.749 0.000 -0.018) 1.749 0.896 ( 1.638 0.000 0.574) 1.736 0.908 ( -2.602 0.000 1.238) 2.882 0.964 ( -5.461 0.000 3.359) 6.411 1.001 ( 4.748 0.000 -4.614) 6.621 1.046 ( 6.700 0.000 -5.534) 8.690 1.058 ( 0.904 0.000 3.664) 3.774 1.061 ( 1.019 0.000 3.427) 3.575 1.086 ( -3.308 0.000 -3.793) 5.033 1.139 ( 3.021 0.000 1.389) 3.325 1.158 ( 0.033 0.000 -0.333) 0.335 1.177 ( -3.537 0.000 -3.046) 4.668 1.204 ( 0.115 0.000 0.332) 0.352 1.206 ( 0.503 0.000 -0.719) 0.877 1.218 ( 1.678 0.000 -0.068) 1.680 1.232 ( -1.581 0.000 -2.032) 2.575 1.241 ( -0.640 0.000 -3.645) 3.701 1.280 ( -2.398 0.000 4.247) 4.878 1.304 ( 0.615 0.000 1.044) 1.212 1.309 ( 0.065 0.000 0.881) 0.883 1.316 ( 2.680 0.000 -0.074) 2.681 1.327 ( 0.098 0.000 -0.278) 0.295 1.355 ( -0.548 0.000 1.819) 1.900 1.371 ( -2.357 0.000 0.588) 2.429 1.404 ( 0.950 0.000 -2.109) 2.313 1.416 ( 0.993 0.000 1.692) 1.962 1.472 ( 0.852 0.000 0.822) 1.183 1.489 ( 1.274 0.000 0.604) 1.410 1.490 ( -0.642 0.000 0.228) 0.682 1.511 ( 2.098 0.000 1.239) 2.436 1.524 ( -3.273 0.000 0.318) 3.289 1.553 ( -1.849 0.000 -0.839) 2.030 1.606 ( 1.404 0.000 -1.278) 1.898 1.634 ( -1.507 0.000 -1.146) 1.893 1.695 ( 6.971 0.000 0.283) 6.977 1.728 ( 5.610 0.000 -2.066) 5.978 1.787 ( -3.473 0.000 1.445) 3.761 1.809 ( 1.700 0.000 -0.636) 1.815 1.814 ( -0.544 0.000 1.270) 1.382 1.866 ( -6.501 0.000 -3.418) 7.345 2.316 ( 9.446 0.000 -0.689) 9.471 2.469 ( -6.584 0.000 -0.097) 6.585 2.482 ( 4.891 0.000 3.859) 6.230 2.551 ( -2.279 0.000 3.864) 4.486 2.558 ( 2.941 0.000 -0.329) 2.960 2.602 ( -1.542 0.000 2.696) 3.106 2.607 ( 2.599 0.000 -0.414) 2.632 2.637 ( -1.223 0.000 -0.497) 1.320 2.706 ( 4.050 0.000 3.597) 5.417 2.773 ( -1.948 0.000 1.483) 2.449 2.782 ( 0.648 0.000 1.969) 2.073 2.798 ( -1.660 0.000 2.525) 3.022 2.817 ( 2.314 0.000 -0.384) 2.346 2.855 ( -1.756 0.000 -0.127) 1.761 2.956 ( 5.772 0.000 -6.026) 8.344 3.040 ( -3.138 0.000 -6.941) 7.617 3.157 ( 1.618 0.000 3.931) 4.251 3.181 ( -0.145 0.000 5.460) 5.462 3.444 ( -0.158 0.000 3.660) 3.664 3.450 ( 1.595 0.000 0.845) 1.805 3.502 ( -1.279 0.000 3.439) 3.669 3.508 ( -0.715 0.000 0.547) 0.901 3.604 ( 2.829 0.000 2.295) 3.643 3.640 ( -1.300 0.000 2.728) 3.022 4.087 ( 5.917 0.000 16.468) 17.499 4.184 ( -4.371 0.000 14.643) 15.281 4.235 ( 3.068 0.000 7.342) 7.958 4.253 ( 0.620 0.000 4.800) 4.840 4.354 ( 4.136 0.000 0.646) 4.186 4.406 ( -0.387 0.000 3.632) 3.652 4.420 ( 4.379 0.000 -0.307) 4.389 4.457 ( -2.569 0.000 -1.443) 2.946 4.501 ( 6.352 0.000 -2.725) 6.912 4.613 ( -0.496 0.000 1.144) 1.247 4.678 ( 4.535 0.000 15.988) 16.619 4.716 ( -0.958 0.000 7.820) 7.878 4.755 ( 5.312 0.000 -4.418) 6.909 4.769 ( 2.055 0.000 1.390) 2.481 4.834 ( 8.183 0.000 1.826) 8.384 4.851 ( -12.367 0.000 4.002) 12.998 4.960 ( -7.609 0.000 -0.571) 7.631 4.979 ( 1.067 0.000 3.067) 3.247 4.986 ( -10.421 0.000 2.312) 10.675 5.071 ( -7.316 0.000 1.572) 7.483 5.506 ( 3.303 0.000 -12.304) 12.740 5.551 ( -2.314 0.000 -10.115) 10.377 5.723 ( 0.985 0.000 0.792) 1.264 5.759 ( -2.482 0.000 -0.573) 2.547 8.190 ( 1.078 0.000 -0.995) 1.467 8.236 ( -3.957 0.000 -0.093) 3.958 8.265 ( 0.072 0.000 1.182) 1.185 8.272 ( -0.562 0.000 2.036) 2.112 8.368 ( 2.037 0.000 5.961) 6.300 8.433 ( -4.576 0.000 7.930) 9.156 8.817 ( 4.194 0.000 3.528) 5.481 8.827 ( 5.680 0.000 3.192) 6.516 8.976 ( -0.326 0.000 4.589) 4.601 9.047 ( -6.496 0.000 3.752) 7.502 9.051 ( 7.121 0.000 -1.271) 7.234 9.196 ( -6.960 0.000 2.015) 7.246 9.500 ( 3.102 0.000 -0.275) 3.114 9.561 ( -3.127 0.000 -0.864) 3.245 9.724 ( 5.516 0.000 8.953) 10.516 9.801 ( 4.435 0.000 6.261) 7.672 9.845 ( -4.145 0.000 7.322) 8.414 9.895 ( -1.747 0.000 5.475) 5.746 10.088 ( 6.085 0.000 -2.144) 6.452 10.163 ( -3.417 0.000 1.779) 3.852 10.175 ( 1.552 0.000 0.100) 1.555 10.256 ( -4.139 0.000 -0.160) 4.142 10.355 ( -0.453 0.000 -6.106) 6.123 10.383 ( -2.627 0.000 -3.658) 4.504 17.655 ( 5.423 0.000 -3.152) 6.273 17.728 ( 3.325 0.000 -1.715) 3.741 17.773 ( -4.515 0.000 -3.264) 5.571 17.829 ( -4.881 0.000 -2.595) 5.528 18.046 ( -0.651 0.000 2.499) 2.582 18.054 ( -1.581 0.000 1.434) 2.134 18.097 ( 1.418 0.000 -4.620) 4.833 18.130 ( -1.791 0.000 -3.468) 3.904 18.349 ( 3.567 0.000 0.016) 3.567 18.404 ( -2.413 0.000 -1.328) 2.754 18.474 ( 3.538 0.000 -1.711) 3.930 18.526 ( -1.962 0.000 0.784) 2.113 18.561 ( 1.545 0.000 -0.241) 1.564 18.605 ( -3.019 0.000 -4.815) 5.683 18.738 ( 5.661 0.000 -3.103) 6.456 18.838 ( -4.990 0.000 -4.050) 6.427 20.211 ( 0.396 0.000 -0.636) 0.749 20.221 ( -0.532 0.000 -1.363) 1.463 20.233 ( -0.593 0.000 0.892) 1.072 20.233 ( -0.753 0.000 0.505) 0.907 20.254 ( -0.151 0.000 0.018) 0.152 20.255 ( -0.053 0.000 -0.172) 0.180 21.093 ( 1.757 0.000 0.126) 1.761 21.103 ( 0.773 0.000 0.101) 0.780 ======================= Grid point 65 (28/36) ======================= q-point: ( 0.00 0.33 0.40) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 2.00e-05 2.00e-05 2.00e-05 2.00e-05 2.00e-05 2.00e-05 2.00e-05 2.00e-05 2.00e-05 2.00e-05 2.00e-05 2.00e-05 2.00e-05 2.00e-05 2.00e-05 2.00e-05 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 48 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.689 ( 0.000 0.562 -0.107) 0.572 0.698 ( 0.000 -0.335 -1.689) 1.722 0.725 ( 0.000 2.640 -1.143) 2.877 0.765 ( 0.000 0.820 -0.653) 1.048 0.784 ( 0.000 1.417 -0.769) 1.612 0.784 ( 0.000 0.344 -3.438) 3.456 0.790 ( 0.000 -0.970 1.207) 1.549 0.830 ( 0.000 4.651 -0.638) 4.695 0.830 ( 0.000 -3.341 1.740) 3.767 0.862 ( 0.000 3.390 0.419) 3.415 0.871 ( 0.000 3.506 0.786) 3.593 0.890 ( 0.000 -2.594 1.519) 3.006 0.917 ( 0.000 -1.711 1.455) 2.246 1.011 ( 0.000 -5.415 -0.040) 5.416 1.054 ( 0.000 1.003 -0.964) 1.391 1.062 ( 0.000 0.486 0.724) 0.872 1.074 ( 0.000 2.316 3.222) 3.968 1.094 ( 0.000 1.888 0.885) 2.085 1.121 ( 0.000 -2.541 2.371) 3.475 1.156 ( 0.000 -3.396 0.906) 3.515 1.197 ( 0.000 -0.067 1.303) 1.304 1.215 ( 0.000 -1.609 -1.108) 1.953 1.220 ( 0.000 0.838 0.887) 1.220 1.241 ( 0.000 -0.989 -2.585) 2.767 1.258 ( 0.000 2.090 0.747) 2.220 1.276 ( 0.000 0.007 1.834) 1.834 1.307 ( 0.000 -1.042 0.156) 1.054 1.308 ( 0.000 -1.527 -0.067) 1.528 1.322 ( 0.000 0.952 -1.975) 2.192 1.364 ( 0.000 -0.966 -1.304) 1.623 1.368 ( 0.000 1.975 -0.065) 1.976 1.394 ( 0.000 -0.820 -1.088) 1.362 1.412 ( 0.000 -1.916 -0.135) 1.921 1.414 ( 0.000 -2.089 -0.951) 2.295 1.470 ( 0.000 2.913 4.393) 5.271 1.487 ( 0.000 1.625 0.449) 1.686 1.510 ( 0.000 1.967 -2.169) 2.928 1.522 ( 0.000 -1.749 0.201) 1.760 1.529 ( 0.000 2.713 3.075) 4.100 1.575 ( 0.000 -1.072 2.195) 2.443 1.578 ( 0.000 4.319 -0.511) 4.349 1.621 ( 0.000 1.529 0.874) 1.761 1.655 ( 0.000 -2.297 2.523) 3.412 1.683 ( 0.000 6.051 -2.360) 6.495 1.699 ( 0.000 -4.725 0.294) 4.734 1.786 ( 0.000 -0.611 -4.421) 4.463 1.857 ( 0.000 1.708 -0.943) 1.951 1.960 ( 0.000 -4.215 -2.427) 4.864 2.127 ( 0.000 4.195 -0.202) 4.200 2.273 ( 0.000 -8.121 -0.726) 8.153 2.434 ( 0.000 1.270 -1.369) 1.868 2.507 ( 0.000 1.795 -0.800) 1.966 2.519 ( 0.000 -5.129 1.572) 5.365 2.545 ( 0.000 -1.558 0.081) 1.560 2.621 ( 0.000 1.102 1.876) 2.176 2.641 ( 0.000 -0.636 3.541) 3.598 2.681 ( 0.000 1.648 5.069) 5.330 2.707 ( 0.000 -1.379 4.677) 4.876 2.792 ( 0.000 1.789 0.610) 1.890 2.795 ( 0.000 2.927 -0.718) 3.013 2.840 ( 0.000 -1.946 1.076) 2.223 2.855 ( 0.000 -1.756 -1.387) 2.238 2.947 ( 0.000 5.484 -3.135) 6.317 3.040 ( 0.000 -3.602 -7.269) 8.113 3.128 ( 0.000 -0.531 4.156) 4.190 3.134 ( 0.000 -0.867 2.342) 2.497 3.402 ( 0.000 3.035 2.821) 4.144 3.458 ( 0.000 -1.682 2.939) 3.386 3.486 ( 0.000 2.848 3.203) 4.286 3.549 ( 0.000 -2.321 4.345) 4.926 3.576 ( 0.000 3.732 4.395) 5.766 3.644 ( 0.000 -2.534 4.530) 5.191 4.029 ( 0.000 9.180 7.282) 11.717 4.130 ( 0.000 -2.826 7.067) 7.611 4.137 ( 0.000 1.135 6.862) 6.955 4.268 ( 0.000 -7.158 7.597) 10.438 4.327 ( 0.000 0.281 2.453) 2.469 4.331 ( 0.000 2.209 2.555) 3.378 4.351 ( 0.000 2.571 -0.682) 2.660 4.390 ( 0.000 0.601 2.245) 2.324 4.428 ( 0.000 -3.639 0.295) 3.651 4.502 ( 0.000 -6.908 -1.112) 6.997 4.627 ( 0.000 5.228 9.305) 10.673 4.670 ( 0.000 3.341 -0.023) 3.341 4.714 ( 0.000 1.548 5.804) 6.007 4.744 ( 0.000 -3.519 7.783) 8.541 4.856 ( 0.000 1.923 5.235) 5.577 4.943 ( 0.000 -6.605 0.162) 6.607 5.060 ( 0.000 1.756 1.812) 2.523 5.106 ( 0.000 -2.478 1.944) 3.150 5.248 ( 0.000 1.536 0.763) 1.715 5.274 ( 0.000 -0.713 2.145) 2.260 5.487 ( 0.000 6.466 -7.544) 9.936 5.599 ( 0.000 -4.103 -6.603) 7.774 5.743 ( 0.000 2.065 0.106) 2.067 5.785 ( 0.000 -1.697 -0.636) 1.812 8.174 ( 0.000 0.627 0.227) 0.667 8.221 ( 0.000 -3.394 1.174) 3.591 8.362 ( 0.000 6.560 3.280) 7.334 8.378 ( 0.000 1.277 2.185) 2.531 8.436 ( 0.000 -1.449 1.125) 1.835 8.553 ( 0.000 -7.875 2.145) 8.161 8.638 ( 0.000 0.633 1.196) 1.353 8.646 ( 0.000 -0.131 -0.137) 0.189 8.808 ( 0.000 10.332 0.867) 10.368 9.023 ( 0.000 -9.736 3.455) 10.331 9.212 ( 0.000 2.932 3.818) 4.814 9.284 ( 0.000 -3.691 4.244) 5.625 9.544 ( 0.000 4.860 0.349) 4.873 9.575 ( 0.000 -0.079 4.436) 4.436 9.648 ( 0.000 2.555 4.666) 5.319 9.737 ( 0.000 -3.475 0.676) 3.540 9.773 ( 0.000 6.139 1.929) 6.435 9.886 ( 0.000 -4.431 4.231) 6.126 9.989 ( 0.000 2.955 7.635) 8.187 10.094 ( 0.000 -7.151 3.940) 8.165 10.314 ( 0.000 0.381 -2.811) 2.836 10.317 ( 0.000 0.818 -0.597) 1.013 10.435 ( 0.000 1.189 -1.567) 1.967 10.448 ( 0.000 0.101 -1.123) 1.127 17.565 ( 0.000 1.902 -4.348) 4.746 17.609 ( 0.000 -2.066 -3.482) 4.049 17.904 ( 0.000 0.593 -1.220) 1.357 17.918 ( 0.000 -0.612 -1.057) 1.221 18.092 ( 0.000 0.064 -0.257) 0.265 18.097 ( 0.000 -0.536 -4.489) 4.521 18.156 ( 0.000 1.120 -3.092) 3.289 18.162 ( 0.000 0.413 -3.069) 3.096 18.276 ( 0.000 3.815 -1.395) 4.062 18.361 ( 0.000 -3.010 2.070) 3.653 18.437 ( 0.000 -0.567 -0.717) 0.914 18.461 ( 0.000 -4.241 -3.092) 5.248 18.560 ( 0.000 0.364 2.570) 2.596 18.569 ( 0.000 -0.540 0.827) 0.987 18.795 ( 0.000 6.838 -5.101) 8.531 18.904 ( 0.000 -3.754 -5.279) 6.478 20.210 ( 0.000 0.442 -0.046) 0.444 20.216 ( 0.000 -0.099 -0.878) 0.883 20.250 ( 0.000 0.154 -1.101) 1.112 20.253 ( 0.000 -0.124 -0.973) 0.981 20.283 ( 0.000 0.103 1.059) 1.063 20.285 ( 0.000 -0.061 1.577) 1.578 21.028 ( 0.000 0.659 0.327) 0.735 21.044 ( 0.000 -0.759 0.272) 0.806 ======================= Grid point 66 (29/36) ======================= q-point: ( 0.20 0.33 0.40) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 2.00e-05 2.00e-05 2.00e-05 2.00e-05 2.00e-05 2.00e-05 2.00e-05 2.00e-05 2.00e-05 2.00e-05 2.00e-05 2.00e-05 2.00e-05 2.00e-05 2.00e-05 2.00e-05 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 76 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.685 ( -1.307 -0.183 -0.558) 1.433 0.692 ( -0.121 0.168 -1.311) 1.327 0.706 ( -1.010 1.619 -0.199) 1.919 0.746 ( -1.221 -0.114 1.041) 1.609 0.758 ( -1.759 0.101 3.420) 3.847 0.793 ( -0.560 -0.505 0.268) 0.800 0.796 ( -0.167 -0.111 2.306) 2.315 0.840 ( 1.524 -0.707 -0.288) 1.705 0.860 ( -0.482 1.170 1.499) 1.961 0.893 ( -0.703 -0.768 -0.034) 1.042 0.911 ( 3.587 -0.488 -2.850) 4.607 0.922 ( 3.487 -0.583 -1.828) 3.980 0.937 ( 4.656 3.861 0.915) 6.118 1.024 ( -0.098 -0.912 2.980) 3.118 1.044 ( -1.801 0.075 3.464) 3.904 1.061 ( 0.529 1.147 1.081) 1.662 1.087 ( 2.110 0.893 2.213) 3.185 1.111 ( 0.986 -1.983 -0.877) 2.382 1.129 ( 3.335 0.249 -0.187) 3.350 1.164 ( 0.009 -2.509 0.350) 2.533 1.181 ( -0.723 -0.073 0.443) 0.850 1.197 ( 0.067 0.593 -1.860) 1.954 1.232 ( -0.085 0.475 -0.868) 0.993 1.236 ( 0.228 -0.364 0.158) 0.457 1.254 ( -0.112 0.335 0.456) 0.576 1.283 ( -0.153 -0.581 -1.181) 1.325 1.309 ( 0.705 -0.291 -1.276) 1.487 1.318 ( -1.930 -0.717 -0.311) 2.082 1.323 ( 0.366 0.246 -0.070) 0.446 1.337 ( 1.505 -0.072 -0.278) 1.532 1.383 ( -2.408 0.485 -1.811) 3.052 1.395 ( -0.931 -0.045 0.008) 0.932 1.417 ( 0.427 -0.327 -1.140) 1.260 1.418 ( -0.421 -0.731 -0.476) 0.969 1.454 ( -0.212 0.674 0.658) 0.965 1.470 ( 0.183 1.294 2.159) 2.524 1.484 ( -1.298 1.302 1.522) 2.387 1.523 ( -0.694 0.850 3.561) 3.726 1.543 ( 0.538 -0.718 3.115) 3.242 1.562 ( -0.136 0.151 -2.337) 2.346 1.604 ( 0.985 1.228 0.189) 1.585 1.622 ( 1.961 1.030 1.294) 2.565 1.660 ( 0.455 0.642 -0.254) 0.827 1.682 ( 0.286 3.171 -1.482) 3.512 1.731 ( 2.378 -2.810 0.259) 3.690 1.791 ( -0.159 -3.204 -2.265) 3.927 1.857 ( 0.181 3.849 -0.914) 3.960 1.941 ( -2.063 -2.660 -2.049) 3.941 2.191 ( 6.421 4.024 -0.852) 7.625 2.330 ( 5.105 -7.709 -0.983) 9.299 2.464 ( 2.705 0.994 0.033) 2.882 2.527 ( 1.640 0.159 0.098) 1.650 2.545 ( 1.906 -1.680 0.910) 2.699 2.559 ( 1.817 -2.071 -0.022) 2.755 2.607 ( -0.999 0.848 2.723) 3.022 2.626 ( -1.234 -1.279 3.263) 3.716 2.682 ( 0.302 1.272 4.768) 4.944 2.721 ( 1.181 -1.033 3.079) 3.456 2.788 ( 0.177 1.253 1.450) 1.925 2.823 ( 0.455 -0.094 0.453) 0.649 2.832 ( 0.376 0.519 0.456) 0.786 2.867 ( 1.019 -0.098 -1.964) 2.215 2.948 ( 0.494 5.131 -4.244) 6.677 3.036 ( -0.403 -3.323 -6.884) 7.654 3.133 ( 0.304 -0.852 4.088) 4.187 3.150 ( 1.884 -0.294 3.586) 4.062 3.421 ( 1.205 1.240 2.518) 3.054 3.467 ( 0.437 0.520 2.121) 2.227 3.483 ( -0.398 -0.775 3.940) 4.035 3.549 ( -0.924 0.575 2.969) 3.163 3.568 ( -0.204 0.824 3.696) 3.793 3.654 ( 1.975 -0.326 4.239) 4.688 4.042 ( 0.981 4.469 12.753) 13.549 4.150 ( 2.201 -2.262 7.322) 7.973 4.187 ( 3.964 1.411 6.095) 7.406 4.279 ( 0.332 1.124 6.690) 6.792 4.317 ( -0.558 2.051 3.504) 4.098 4.343 ( 0.505 -1.251 1.131) 1.761 4.362 ( 4.212 -1.837 1.018) 4.706 4.435 ( 4.329 0.013 0.527) 4.361 4.462 ( 2.972 -2.904 -0.756) 4.224 4.554 ( 5.200 -3.793 -0.589) 6.463 4.619 ( -0.196 3.880 5.650) 6.856 4.662 ( -0.533 1.413 1.300) 1.993 4.716 ( 0.607 0.362 7.446) 7.479 4.755 ( 0.583 -1.008 6.595) 6.698 4.831 ( -1.962 1.984 4.508) 5.302 4.929 ( -1.287 -5.658 2.458) 6.302 5.045 ( -2.794 0.650 2.505) 3.809 5.062 ( -5.144 0.351 3.188) 6.062 5.180 ( -6.109 -0.450 -0.511) 6.146 5.193 ( -8.586 0.018 0.997) 8.644 5.478 ( -0.866 2.962 -8.074) 8.644 5.590 ( -0.268 -1.345 -8.299) 8.412 5.736 ( -0.656 1.561 0.323) 1.724 5.777 ( -1.115 -1.611 -1.142) 2.268 8.178 ( 0.449 0.790 0.174) 0.925 8.223 ( 0.249 -3.068 1.216) 3.310 8.320 ( -4.579 -0.077 1.572) 4.842 8.346 ( -2.506 3.233 1.292) 4.289 8.396 ( -1.639 3.185 2.995) 4.669 8.517 ( -3.242 -4.471 5.413) 7.733 8.691 ( 5.040 0.674 1.242) 5.234 8.716 ( 5.031 0.811 2.102) 5.512 8.874 ( 5.635 2.246 1.061) 6.158 9.002 ( -1.258 -6.149 1.725) 6.509 9.179 ( -3.461 2.970 3.741) 5.899 9.250 ( -3.504 -3.564 4.049) 6.432 9.519 ( 0.589 3.144 3.523) 4.758 9.636 ( 0.543 0.618 5.819) 5.877 9.674 ( 4.165 4.531 1.537) 6.343 9.720 ( 1.214 0.886 0.548) 1.600 9.862 ( 5.979 0.533 1.375) 6.158 9.906 ( 1.876 -4.248 3.514) 5.824 9.951 ( -3.438 1.078 7.174) 8.028 10.074 ( -2.065 -5.951 2.658) 6.838 10.287 ( -2.554 1.095 -0.055) 2.780 10.297 ( -1.657 -0.048 -1.378) 2.156 10.417 ( -1.902 1.624 -2.717) 3.693 10.434 ( -1.628 0.112 -2.018) 2.595 17.593 ( 2.993 1.680 -3.869) 5.172 17.639 ( 3.103 -1.789 -3.278) 4.856 17.868 ( -3.644 0.452 -1.497) 3.965 17.896 ( -2.660 -0.484 -2.175) 3.470 18.061 ( -1.625 -0.745 -1.592) 2.393 18.091 ( -1.799 1.080 -1.314) 2.475 18.122 ( -3.161 -0.025 -0.663) 3.230 18.151 ( -0.052 0.407 -2.990) 3.018 18.311 ( 3.093 2.923 -0.040) 4.256 18.390 ( 2.606 -2.560 -0.965) 3.778 18.428 ( -0.618 -0.669 -2.263) 2.439 18.487 ( 1.737 -2.742 -2.788) 4.279 18.558 ( -0.166 0.066 2.058) 2.066 18.585 ( 1.623 -0.628 0.563) 1.829 18.781 ( -1.168 6.068 -4.711) 7.770 18.881 ( -2.424 -3.235 -4.878) 6.335 20.210 ( 0.051 0.347 -0.507) 0.617 20.220 ( 0.325 -0.095 -1.145) 1.194 20.249 ( -0.397 0.027 -0.422) 0.580 20.251 ( -0.134 0.094 -0.381) 0.415 20.261 ( -1.755 -0.110 1.003) 2.025 20.272 ( -1.205 0.122 0.871) 1.492 21.054 ( 2.391 0.504 0.255) 2.456 21.067 ( 2.076 -0.599 0.200) 2.170 ======================= Grid point 67 (30/36) ======================= q-point: ( 0.40 0.33 0.40) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 2.00e-05 2.00e-05 2.00e-05 2.00e-05 2.00e-05 2.00e-05 2.00e-05 2.00e-05 2.00e-05 2.00e-05 2.00e-05 2.00e-05 2.00e-05 2.00e-05 2.00e-05 2.00e-05 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 76 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.661 ( -0.948 -0.475 1.145) 1.560 0.685 ( -0.350 0.127 -0.432) 0.570 0.693 ( -0.591 0.415 2.148) 2.266 0.722 ( -0.256 1.541 3.981) 4.277 0.758 ( 0.472 0.501 3.267) 3.339 0.772 ( -0.398 -0.923 3.433) 3.577 0.789 ( -0.691 -0.440 1.273) 1.513 0.840 ( -0.974 -0.204 0.924) 1.358 0.863 ( 0.914 -0.316 0.174) 0.982 0.884 ( 0.911 -0.384 1.470) 1.771 0.903 ( -2.835 -0.513 1.869) 3.434 0.944 ( -4.393 -1.166 3.153) 5.532 0.991 ( 3.830 -0.654 -4.978) 6.315 1.041 ( 6.802 -0.142 -4.993) 8.439 1.065 ( 0.698 0.101 3.908) 3.972 1.082 ( 0.550 1.246 0.866) 1.614 1.089 ( -3.146 0.144 -3.773) 4.914 1.135 ( -0.222 -0.226 0.488) 0.581 1.165 ( -1.088 -0.294 -2.650) 2.879 1.174 ( -0.091 0.509 -0.674) 0.849 1.185 ( 0.849 -0.612 -0.115) 1.053 1.211 ( 0.004 0.035 -1.261) 1.262 1.236 ( 0.949 1.121 -0.563) 1.573 1.241 ( 1.306 1.165 -0.616) 1.856 1.258 ( -0.712 1.165 0.404) 1.424 1.279 ( 1.445 -0.878 1.985) 2.607 1.295 ( 0.493 -0.905 1.712) 1.998 1.315 ( -0.230 0.419 0.076) 0.484 1.331 ( -0.119 1.069 -0.043) 1.077 1.343 ( 0.581 -0.491 0.764) 1.078 1.349 ( -1.342 0.680 1.874) 2.403 1.386 ( -2.488 1.449 0.361) 2.902 1.397 ( 2.697 0.028 -0.746) 2.798 1.437 ( 0.861 0.614 -0.646) 1.240 1.461 ( -0.922 -0.748 -0.346) 1.236 1.473 ( -0.305 -1.280 0.814) 1.547 1.479 ( 1.445 -0.227 0.048) 1.463 1.501 ( -0.980 0.156 0.470) 1.098 1.513 ( -2.552 -1.693 0.107) 3.064 1.550 ( -0.995 0.042 -1.782) 2.041 1.629 ( 0.757 1.278 2.485) 2.895 1.664 ( 0.527 2.459 -1.020) 2.714 1.689 ( 1.911 -1.513 -0.705) 2.538 1.718 ( 4.205 0.918 -0.725) 4.365 1.761 ( -0.440 -1.532 1.144) 1.962 1.785 ( 1.401 -2.024 0.720) 2.564 1.847 ( -2.477 1.296 0.358) 2.818 1.896 ( -1.628 2.073 -3.008) 3.999 2.322 ( 6.071 0.723 -1.226) 6.235 2.404 ( 1.457 -3.409 -1.619) 4.046 2.508 ( 1.567 0.547 2.258) 2.803 2.549 ( 0.572 0.065 0.837) 1.016 2.559 ( 0.169 0.096 2.276) 2.284 2.588 ( -0.781 -0.848 0.662) 1.329 2.593 ( -0.063 -1.268 0.573) 1.393 2.619 ( 0.900 -0.720 2.986) 3.200 2.712 ( 3.020 0.341 3.590) 4.704 2.750 ( 1.701 -0.499 2.459) 3.031 2.774 ( -2.110 -0.517 2.971) 3.681 2.793 ( -1.931 0.166 2.219) 2.947 2.858 ( 0.961 0.957 -0.273) 1.384 2.888 ( 0.895 2.318 -2.574) 3.578 2.973 ( 1.923 1.394 -5.915) 6.374 3.021 ( -1.293 -1.418 -6.799) 7.065 3.144 ( 0.687 -0.833 5.190) 5.301 3.187 ( 1.420 0.342 3.122) 3.447 3.420 ( -0.585 -0.941 3.569) 3.737 3.444 ( -2.012 -1.067 4.042) 4.639 3.495 ( 1.140 0.708 -0.277) 1.370 3.540 ( -0.116 1.190 1.657) 2.043 3.566 ( 0.064 -1.435 4.603) 4.822 3.702 ( 1.925 2.787 1.657) 3.771 4.062 ( 1.009 -1.657 15.188) 15.311 4.163 ( -0.752 -0.916 14.215) 14.264 4.248 ( 2.629 1.518 4.273) 5.242 4.289 ( 0.453 2.261 7.377) 7.729 4.325 ( 0.197 -1.447 4.357) 4.595 4.349 ( 0.454 -3.273 0.307) 3.318 4.468 ( 4.119 2.218 1.771) 5.002 4.514 ( 1.937 2.572 -1.945) 3.762 4.545 ( 6.520 4.111 -0.867) 7.757 4.622 ( 2.049 0.307 3.546) 4.107 4.674 ( 3.401 -3.335 -1.616) 5.030 4.700 ( 5.523 0.618 11.371) 12.656 4.730 ( 0.837 -1.573 0.545) 1.864 4.747 ( 0.755 -1.043 0.442) 1.362 4.831 ( -0.434 2.471 7.174) 7.600 4.898 ( -5.021 0.840 5.303) 7.351 4.930 ( 1.922 -3.162 2.390) 4.405 4.967 ( -7.168 0.305 1.790) 7.394 4.980 ( -11.655 -0.453 0.459) 11.673 5.054 ( -7.736 -1.051 0.335) 7.815 5.464 ( -0.334 -1.622 -10.145) 10.279 5.604 ( 1.193 2.346 -11.890) 12.178 5.724 ( -0.186 0.348 1.036) 1.109 5.746 ( -1.829 -1.139 -0.543) 2.222 8.192 ( 1.091 0.677 0.202) 1.299 8.226 ( -0.383 -2.014 0.911) 2.244 8.245 ( -2.490 0.309 0.743) 2.616 8.298 ( -1.608 0.788 -0.946) 2.025 8.402 ( 1.478 3.288 7.703) 8.505 8.455 ( -3.003 0.543 8.009) 8.570 8.764 ( 3.070 -1.884 2.055) 4.147 8.796 ( 1.209 -3.227 2.860) 4.478 8.950 ( 3.907 -1.275 4.809) 6.326 9.044 ( 4.574 -0.097 -0.166) 4.578 9.093 ( -4.459 2.874 2.982) 6.086 9.163 ( -5.569 -2.807 2.804) 6.838 9.564 ( 3.365 4.549 2.059) 6.022 9.617 ( -2.054 2.786 2.130) 4.064 9.729 ( 3.262 1.137 5.720) 6.682 9.810 ( 5.417 -0.150 3.348) 6.370 9.842 ( -5.492 1.208 7.740) 9.567 9.914 ( -0.674 1.388 4.564) 4.818 9.981 ( 1.624 -6.503 -0.473) 6.720 10.044 ( 0.377 -6.268 -2.187) 6.649 10.246 ( -1.148 2.203 1.114) 2.722 10.274 ( -0.604 0.388 0.632) 0.956 10.378 ( -1.511 1.483 -4.202) 4.705 10.395 ( -2.027 0.571 -3.938) 4.466 17.671 ( 5.196 1.259 -2.816) 6.042 17.715 ( 4.542 -1.173 -2.506) 5.318 17.779 ( -5.408 0.516 -2.457) 5.962 17.822 ( -4.821 -0.529 -3.350) 5.895 18.041 ( -0.504 -0.437 -0.329) 0.744 18.059 ( -1.254 0.646 2.804) 3.139 18.081 ( -0.939 -1.018 -0.731) 1.566 18.148 ( -0.293 0.868 -4.518) 4.610 18.370 ( 2.819 1.625 0.099) 3.256 18.410 ( -1.424 0.429 -2.057) 2.538 18.436 ( 1.727 -2.422 -2.885) 4.144 18.510 ( 0.720 -1.663 -4.297) 4.664 18.555 ( -0.113 0.352 2.778) 2.802 18.612 ( 0.738 0.234 -0.642) 1.006 18.774 ( 0.992 2.542 -4.299) 5.092 18.824 ( -3.293 -1.408 -4.067) 5.419 20.212 ( 0.143 0.066 -1.030) 1.042 20.223 ( -0.320 0.218 -0.971) 1.045 20.228 ( -0.690 -0.249 0.647) 0.978 20.236 ( -0.678 0.086 0.529) 0.864 20.254 ( 0.067 0.071 -0.468) 0.478 20.258 ( -0.234 0.147 0.368) 0.460 21.095 ( 1.466 0.110 0.174) 1.480 21.100 ( 1.068 -0.198 0.072) 1.088 ======================= Grid point 75 (31/36) ======================= q-point: ( 0.00 0.00 -0.50) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 2.00e-05 2.00e-05 2.00e-05 2.00e-05 2.00e-05 2.00e-05 2.00e-05 2.00e-05 2.00e-05 2.00e-05 2.00e-05 2.00e-05 2.00e-05 2.00e-05 2.00e-05 2.00e-05 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 18 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.656 ( 0.000 0.000 0.000) 0.000 0.670 ( 0.000 0.000 0.000) 0.000 0.687 ( 0.000 0.000 0.000) 0.000 0.705 ( 0.000 0.000 0.000) 0.000 0.736 ( 0.000 0.000 0.000) 0.000 0.743 ( 0.000 0.000 0.000) 0.000 0.793 ( 0.000 0.000 0.000) 0.000 0.827 ( 0.000 0.000 0.000) 0.000 0.850 ( 0.000 0.000 0.000) 0.000 0.852 ( 0.000 0.000 0.000) 0.000 0.896 ( 0.000 0.000 0.000) 0.000 0.907 ( 0.000 0.000 0.000) 0.000 0.941 ( 0.000 0.000 0.000) 0.000 1.016 ( 0.000 0.000 0.000) 0.000 1.066 ( 0.000 0.000 0.000) 0.000 1.075 ( 0.000 0.000 0.000) 0.000 1.091 ( 0.000 0.000 0.000) 0.000 1.111 ( 0.000 0.000 0.000) 0.000 1.186 ( 0.000 0.000 -0.000) 0.000 1.187 ( 0.000 0.000 0.000) 0.000 1.190 ( 0.000 0.000 0.000) 0.000 1.194 ( 0.000 0.000 0.000) 0.000 1.198 ( 0.000 0.000 0.000) 0.000 1.242 ( 0.000 0.000 0.000) 0.000 1.272 ( 0.000 0.000 -0.000) 0.000 1.295 ( 0.000 0.000 0.000) 0.000 1.322 ( 0.000 0.000 0.000) 0.000 1.329 ( 0.000 0.000 0.000) 0.000 1.354 ( 0.000 0.000 0.000) 0.000 1.365 ( 0.000 0.000 0.000) 0.000 1.370 ( 0.000 0.000 0.000) 0.000 1.371 ( 0.000 0.000 -0.000) 0.000 1.437 ( 0.000 0.000 0.000) 0.000 1.453 ( 0.000 0.000 0.000) 0.000 1.456 ( 0.000 0.000 0.000) 0.000 1.458 ( 0.000 0.000 0.000) 0.000 1.461 ( 0.000 0.000 -0.000) 0.000 1.502 ( 0.000 0.000 0.000) 0.000 1.531 ( 0.000 0.000 0.000) 0.000 1.556 ( 0.000 0.000 0.000) 0.000 1.567 ( 0.000 0.000 0.000) 0.000 1.602 ( 0.000 0.000 0.000) 0.000 1.611 ( 0.000 0.000 0.000) 0.000 1.633 ( 0.000 0.000 0.000) 0.000 1.700 ( 0.000 0.000 0.000) 0.000 1.797 ( 0.000 0.000 0.000) 0.000 1.877 ( 0.000 0.000 0.000) 0.000 1.959 ( 0.000 0.000 0.000) 0.000 2.112 ( 0.000 0.000 0.000) 0.000 2.382 ( 0.000 0.000 0.000) 0.000 2.436 ( 0.000 0.000 0.000) 0.000 2.467 ( 0.000 0.000 0.000) 0.000 2.560 ( 0.000 0.000 0.000) 0.000 2.624 ( 0.000 0.000 0.000) 0.000 2.660 ( 0.000 0.000 0.000) 0.000 2.663 ( 0.000 0.000 0.000) 0.000 2.695 ( 0.000 0.000 0.000) 0.000 2.749 ( 0.000 0.000 0.000) 0.000 2.767 ( 0.000 0.000 0.000) 0.000 2.777 ( 0.000 0.000 0.000) 0.000 2.793 ( 0.000 0.000 0.000) 0.000 2.907 ( 0.000 0.000 0.000) 0.000 2.907 ( 0.000 0.000 0.000) 0.000 2.958 ( 0.000 0.000 0.000) 0.000 3.162 ( 0.000 0.000 0.000) 0.000 3.196 ( 0.000 0.000 0.000) 0.000 3.389 ( 0.000 0.000 0.000) 0.000 3.451 ( 0.000 0.000 0.000) 0.000 3.516 ( 0.000 0.000 0.000) 0.000 3.563 ( 0.000 0.000 0.000) 0.000 3.631 ( 0.000 0.000 0.000) 0.000 3.698 ( 0.000 0.000 0.000) 0.000 3.911 ( 0.000 0.000 0.000) 0.000 4.238 ( 0.000 0.000 0.000) 0.000 4.272 ( 0.000 0.000 0.000) 0.000 4.357 ( 0.000 0.000 0.000) 0.000 4.360 ( 0.000 0.000 0.000) 0.000 4.401 ( 0.000 0.000 0.000) 0.000 4.412 ( 0.000 0.000 0.000) 0.000 4.437 ( 0.000 0.000 -0.000) 0.000 4.530 ( 0.000 0.000 0.000) 0.000 4.530 ( 0.000 0.000 0.000) 0.000 4.545 ( 0.000 0.000 0.000) 0.000 4.598 ( 0.000 0.000 0.000) 0.000 4.825 ( 0.000 0.000 0.000) 0.000 4.855 ( 0.000 0.000 0.000) 0.000 4.888 ( 0.000 0.000 0.000) 0.000 5.019 ( 0.000 0.000 -0.000) 0.000 5.062 ( 0.000 0.000 0.000) 0.000 5.178 ( 0.000 0.000 -0.000) 0.000 5.204 ( 0.000 0.000 0.000) 0.000 5.277 ( 0.000 0.000 0.000) 0.000 5.340 ( 0.000 0.000 0.000) 0.000 5.557 ( 0.000 0.000 0.000) 0.000 5.727 ( 0.000 0.000 0.000) 0.000 5.795 ( 0.000 0.000 0.000) 0.000 8.175 ( 0.000 0.000 0.000) 0.000 8.279 ( 0.000 0.000 0.000) 0.000 8.305 ( 0.000 0.000 0.000) 0.000 8.398 ( 0.000 0.000 0.000) 0.000 8.504 ( 0.000 0.000 0.000) 0.000 8.619 ( 0.000 0.000 0.000) 0.000 8.638 ( 0.000 0.000 0.000) 0.000 8.675 ( 0.000 0.000 0.000) 0.000 8.676 ( 0.000 0.000 0.000) 0.000 9.189 ( 0.000 0.000 0.000) 0.000 9.216 ( 0.000 0.000 0.000) 0.000 9.373 ( 0.000 0.000 0.000) 0.000 9.449 ( 0.000 0.000 0.000) 0.000 9.623 ( 0.000 0.000 0.000) 0.000 9.700 ( 0.000 0.000 0.000) 0.000 9.707 ( 0.000 0.000 0.000) 0.000 9.782 ( 0.000 0.000 0.000) 0.000 9.974 ( 0.000 0.000 0.000) 0.000 10.069 ( 0.000 0.000 0.000) 0.000 10.243 ( 0.000 0.000 0.000) 0.000 10.262 ( 0.000 0.000 0.000) 0.000 10.332 ( 0.000 0.000 -0.000) 0.000 10.342 ( 0.000 0.000 0.000) 0.000 10.422 ( 0.000 0.000 0.000) 0.000 17.497 ( 0.000 0.000 0.000) 0.000 17.603 ( 0.000 0.000 0.000) 0.000 17.886 ( 0.000 0.000 0.000) 0.000 17.917 ( 0.000 0.000 0.000) 0.000 18.011 ( 0.000 0.000 0.000) 0.000 18.103 ( 0.000 0.000 0.000) 0.000 18.112 ( 0.000 0.000 0.000) 0.000 18.120 ( 0.000 0.000 0.000) 0.000 18.234 ( 0.000 0.000 0.000) 0.000 18.405 ( 0.000 0.000 0.000) 0.000 18.455 ( 0.000 0.000 0.000) 0.000 18.564 ( 0.000 0.000 0.000) 0.000 18.574 ( 0.000 0.000 -0.000) 0.000 18.590 ( 0.000 0.000 0.000) 0.000 18.599 ( 0.000 0.000 0.000) 0.000 18.884 ( 0.000 0.000 0.000) 0.000 20.206 ( 0.000 0.000 0.000) 0.000 20.209 ( 0.000 0.000 0.000) 0.000 20.237 ( 0.000 0.000 0.000) 0.000 20.247 ( 0.000 0.000 0.000) 0.000 20.289 ( 0.000 0.000 0.000) 0.000 20.304 ( 0.000 0.000 0.000) 0.000 21.024 ( 0.000 0.000 0.000) 0.000 21.055 ( 0.000 0.000 0.000) 0.000 ======================= Grid point 77 (32/36) ======================= q-point: ( 0.20 0.00 -0.50) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 2.00e-05 2.00e-05 2.00e-05 2.00e-05 2.00e-05 2.00e-05 2.00e-05 2.00e-05 2.00e-05 2.00e-05 2.00e-05 2.00e-05 2.00e-05 2.00e-05 2.00e-05 2.00e-05 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 30 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.661 ( -0.186 0.000 0.000) 0.186 0.690 ( -0.128 0.000 0.000) 0.128 0.711 ( 1.044 0.000 0.000) 1.044 0.751 ( 1.680 0.000 0.000) 1.680 0.773 ( 2.618 0.000 0.000) 2.618 0.823 ( -0.770 0.000 0.000) 0.770 0.824 ( -0.377 0.000 -0.000) 0.377 0.826 ( 3.351 0.000 0.000) 3.351 0.845 ( -0.132 0.000 0.000) 0.132 0.860 ( -2.599 0.000 0.000) 2.599 0.870 ( 14.232 0.000 -0.000) 14.232 0.897 ( -0.625 0.000 0.000) 0.625 0.945 ( 0.753 0.000 0.000) 0.753 1.032 ( -1.332 0.000 0.000) 1.332 1.103 ( 1.138 0.000 0.000) 1.138 1.106 ( 2.707 0.000 -0.000) 2.707 1.107 ( 2.724 0.000 0.000) 2.724 1.134 ( -5.739 0.000 0.000) 5.739 1.142 ( 2.811 0.000 -0.000) 2.811 1.163 ( -1.691 0.000 0.000) 1.691 1.176 ( -1.180 0.000 0.000) 1.180 1.186 ( -0.128 0.000 0.000) 0.128 1.196 ( 0.663 0.000 0.000) 0.663 1.206 ( -3.650 0.000 0.000) 3.650 1.266 ( -0.614 0.000 0.000) 0.614 1.287 ( -0.220 0.000 0.000) 0.220 1.307 ( -0.875 0.000 0.000) 0.875 1.323 ( 0.154 0.000 0.000) 0.154 1.327 ( -0.971 0.000 0.000) 0.971 1.345 ( -3.584 0.000 0.000) 3.584 1.376 ( 0.334 0.000 0.000) 0.334 1.392 ( 2.201 0.000 0.000) 2.201 1.430 ( -0.437 0.000 0.000) 0.437 1.438 ( -2.569 0.000 0.000) 2.569 1.450 ( 0.237 0.000 0.000) 0.237 1.467 ( -1.543 0.000 0.000) 1.543 1.472 ( 0.221 0.000 0.000) 0.221 1.522 ( 5.674 0.000 0.000) 5.674 1.533 ( 0.846 0.000 0.000) 0.846 1.538 ( 0.454 0.000 0.000) 0.454 1.581 ( 0.761 0.000 0.000) 0.761 1.622 ( 0.896 0.000 0.000) 0.896 1.641 ( 3.193 0.000 -0.000) 3.193 1.659 ( -4.498 0.000 0.000) 4.498 1.722 ( 6.214 0.000 0.000) 6.214 1.804 ( 0.903 0.000 0.000) 0.903 1.856 ( -2.150 0.000 0.000) 2.150 1.932 ( -3.125 0.000 0.000) 3.125 2.163 ( 5.624 0.000 0.000) 5.624 2.443 ( 5.775 0.000 0.000) 5.775 2.454 ( 2.483 0.000 -0.000) 2.483 2.532 ( 5.224 0.000 0.000) 5.224 2.572 ( 1.074 0.000 0.000) 1.074 2.579 ( -4.388 0.000 0.000) 4.388 2.665 ( -0.333 0.000 0.000) 0.333 2.675 ( -2.050 0.000 0.000) 2.050 2.689 ( 2.882 0.000 0.000) 2.882 2.770 ( 2.148 0.000 0.000) 2.148 2.777 ( 0.851 0.000 0.000) 0.851 2.791 ( 0.251 0.000 0.000) 0.251 2.801 ( 2.481 0.000 -0.000) 2.481 2.893 ( -1.390 0.000 0.000) 1.390 2.895 ( -1.199 0.000 0.000) 1.199 2.955 ( -0.602 0.000 0.000) 0.602 3.168 ( 0.775 0.000 0.000) 0.775 3.218 ( 1.950 0.000 0.000) 1.950 3.401 ( 1.954 0.000 0.000) 1.954 3.516 ( -0.206 0.000 0.000) 0.206 3.523 ( 6.084 0.000 0.000) 6.084 3.528 ( -3.127 0.000 0.000) 3.127 3.606 ( -2.633 0.000 0.000) 2.633 3.688 ( -0.950 0.000 0.000) 0.950 4.032 ( 12.082 0.000 0.000) 12.082 4.254 ( 1.644 0.000 0.000) 1.644 4.278 ( 1.333 0.000 -0.000) 1.333 4.367 ( 0.160 0.000 0.000) 0.160 4.372 ( 1.144 0.000 0.000) 1.144 4.402 ( -0.271 0.000 0.000) 0.271 4.410 ( -0.428 0.000 0.000) 0.428 4.433 ( 0.016 0.000 0.000) 0.016 4.504 ( 3.562 0.000 0.000) 3.562 4.544 ( -1.976 0.000 0.000) 1.976 4.580 ( 0.293 0.000 0.000) 0.293 4.670 ( 9.681 0.000 0.000) 9.681 4.825 ( 0.197 0.000 0.000) 0.197 4.845 ( -1.651 0.000 0.000) 1.651 4.848 ( -3.933 0.000 0.000) 3.933 5.038 ( -3.313 0.000 0.000) 3.313 5.049 ( 2.798 0.000 0.000) 2.798 5.111 ( -7.302 0.000 -0.000) 7.302 5.135 ( -6.548 0.000 0.000) 6.548 5.277 ( -5.757 0.000 0.000) 5.757 5.279 ( 0.356 0.000 0.000) 0.356 5.507 ( -5.194 0.000 0.000) 5.194 5.726 ( 0.047 0.000 0.000) 0.047 5.783 ( -1.258 0.000 0.000) 1.258 8.172 ( -0.129 0.000 0.000) 0.129 8.276 ( -0.198 0.000 0.000) 0.198 8.308 ( -0.476 0.000 0.000) 0.476 8.359 ( -8.560 0.000 -0.000) 8.560 8.384 ( 0.376 0.000 0.000) 0.376 8.598 ( -4.261 0.000 0.000) 4.261 8.721 ( 7.528 0.000 0.000) 7.528 8.760 ( 4.938 0.000 0.000) 4.938 8.798 ( 12.180 0.000 0.000) 12.180 9.131 ( -5.357 0.000 0.000) 5.357 9.183 ( -3.574 0.000 0.000) 3.574 9.332 ( -4.441 0.000 0.000) 4.441 9.462 ( 1.454 0.000 0.000) 1.454 9.608 ( -2.161 0.000 0.000) 2.161 9.741 ( 4.844 0.000 0.000) 4.844 9.745 ( 3.895 0.000 0.000) 3.895 9.859 ( 7.371 0.000 0.000) 7.371 9.987 ( 0.988 0.000 0.000) 0.988 10.037 ( -3.338 0.000 0.000) 3.338 10.212 ( -2.907 0.000 0.000) 2.907 10.264 ( 0.446 0.000 0.000) 0.446 10.299 ( -4.547 0.000 -0.000) 4.547 10.302 ( -3.145 0.000 0.000) 3.145 10.398 ( -2.427 0.000 0.000) 2.427 17.531 ( 3.605 0.000 0.000) 3.605 17.633 ( 3.043 0.000 0.000) 3.043 17.846 ( -4.190 0.000 0.000) 4.190 17.884 ( -3.331 0.000 0.000) 3.331 18.016 ( 0.763 0.000 0.000) 0.763 18.075 ( -1.684 0.000 0.000) 1.684 18.094 ( -1.474 0.000 0.000) 1.474 18.130 ( -0.234 0.000 0.000) 0.234 18.277 ( 3.903 0.000 0.000) 3.903 18.416 ( 1.205 0.000 0.000) 1.205 18.431 ( -2.139 0.000 0.000) 2.139 18.561 ( -0.041 0.000 0.000) 0.041 18.572 ( -0.195 0.000 -0.000) 0.195 18.583 ( -1.894 0.000 0.000) 1.894 18.628 ( 3.571 0.000 0.000) 3.571 18.861 ( -2.446 0.000 0.000) 2.446 20.203 ( -0.394 0.000 0.000) 0.394 20.206 ( -0.012 0.000 0.000) 0.012 20.246 ( 0.626 0.000 0.000) 0.626 20.248 ( 0.144 0.000 0.000) 0.144 20.270 ( -1.710 0.000 0.000) 1.710 20.283 ( -1.924 0.000 0.000) 1.924 21.051 ( 2.484 0.000 0.000) 2.484 21.075 ( 1.848 0.000 0.000) 1.848 ======================= Grid point 79 (33/36) ======================= q-point: ( 0.40 0.00 -0.50) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 2.00e-05 2.00e-05 2.00e-05 2.00e-05 2.00e-05 2.00e-05 2.00e-05 2.00e-05 2.00e-05 2.00e-05 2.00e-05 2.00e-05 2.00e-05 2.00e-05 2.00e-05 2.00e-05 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 30 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.662 ( 0.425 0.000 0.000) 0.425 0.677 ( -1.051 0.000 0.000) 1.051 0.742 ( 1.906 0.000 0.000) 1.906 0.780 ( -2.370 0.000 0.000) 2.370 0.787 ( 1.816 0.000 -0.000) 1.816 0.807 ( 0.578 0.000 0.000) 0.578 0.814 ( -0.691 0.000 0.000) 0.691 0.819 ( -1.655 0.000 0.000) 1.655 0.877 ( 3.920 0.000 0.000) 3.920 0.895 ( 3.544 0.000 0.000) 3.544 0.929 ( 5.283 0.000 0.000) 5.283 0.964 ( -4.859 0.000 0.000) 4.859 0.985 ( 3.887 0.000 0.000) 3.887 0.986 ( -5.214 0.000 0.000) 5.214 1.042 ( -5.267 0.000 0.000) 5.267 1.078 ( -5.227 0.000 -0.000) 5.227 1.117 ( 1.945 0.000 0.000) 1.945 1.126 ( 1.019 0.000 0.000) 1.019 1.151 ( 0.634 0.000 0.000) 0.634 1.169 ( 0.392 0.000 -0.000) 0.392 1.178 ( -0.919 0.000 0.000) 0.919 1.179 ( -0.624 0.000 -0.000) 0.624 1.198 ( 2.023 0.000 0.000) 2.023 1.208 ( 0.363 0.000 0.000) 0.363 1.279 ( 2.583 0.000 0.000) 2.583 1.296 ( -0.763 0.000 0.000) 0.763 1.297 ( -0.367 0.000 0.000) 0.367 1.320 ( 3.087 0.000 0.000) 3.087 1.327 ( -0.719 0.000 0.000) 0.719 1.368 ( -0.998 0.000 0.000) 0.998 1.368 ( 5.883 0.000 0.000) 5.883 1.381 ( -2.342 0.000 0.000) 2.342 1.402 ( -2.418 0.000 0.000) 2.418 1.421 ( 0.760 0.000 0.000) 0.760 1.455 ( 0.534 0.000 -0.000) 0.534 1.469 ( 1.234 0.000 0.000) 1.234 1.485 ( 0.253 0.000 0.000) 0.253 1.526 ( -4.102 0.000 0.000) 4.102 1.533 ( 0.607 0.000 0.000) 0.607 1.556 ( -3.739 0.000 0.000) 3.739 1.591 ( 0.870 0.000 0.000) 0.870 1.617 ( -1.316 0.000 0.000) 1.316 1.683 ( 9.104 0.000 0.000) 9.104 1.719 ( 4.733 0.000 0.000) 4.733 1.800 ( -3.823 0.000 0.000) 3.823 1.810 ( 2.743 0.000 0.000) 2.743 1.818 ( -1.250 0.000 0.000) 1.250 1.843 ( -5.051 0.000 0.000) 5.051 2.308 ( 9.169 0.000 0.000) 9.169 2.468 ( -7.550 0.000 0.000) 7.550 2.520 ( 4.212 0.000 0.000) 4.212 2.558 ( 5.788 0.000 -0.000) 5.788 2.581 ( -1.093 0.000 0.000) 1.093 2.603 ( 1.954 0.000 0.000) 1.954 2.629 ( -2.136 0.000 0.000) 2.136 2.639 ( -2.785 0.000 0.000) 2.785 2.748 ( 2.981 0.000 0.000) 2.981 2.783 ( -0.595 0.000 0.000) 0.595 2.818 ( 2.658 0.000 0.000) 2.658 2.818 ( 2.542 0.000 -0.000) 2.542 2.861 ( -2.004 0.000 0.000) 2.004 2.863 ( 3.877 0.000 0.000) 3.877 2.864 ( -2.120 0.000 0.000) 2.120 2.926 ( -2.618 0.000 0.000) 2.618 3.196 ( 2.292 0.000 0.000) 2.292 3.235 ( -0.933 0.000 0.000) 0.933 3.454 ( 3.180 0.000 0.000) 3.180 3.492 ( 0.411 0.000 0.000) 0.411 3.501 ( -1.633 0.000 0.000) 1.633 3.541 ( -3.897 0.000 0.000) 3.897 3.625 ( 4.002 0.000 0.000) 4.002 3.668 ( -1.237 0.000 0.000) 1.237 4.267 ( 9.643 0.000 0.000) 9.643 4.294 ( 2.548 0.000 0.000) 2.548 4.342 ( -2.383 0.000 -0.000) 2.383 4.363 ( 7.358 0.000 0.000) 7.358 4.380 ( -3.304 0.000 0.000) 3.304 4.393 ( 0.847 0.000 0.000) 0.847 4.400 ( -0.043 0.000 0.000) 0.043 4.469 ( -5.120 0.000 0.000) 5.120 4.479 ( 7.449 0.000 0.000) 7.449 4.611 ( 0.435 0.000 0.000) 0.435 4.656 ( 11.688 0.000 -0.000) 11.688 4.762 ( -4.562 0.000 0.000) 4.562 4.765 ( -6.663 0.000 0.000) 6.663 4.844 ( 2.273 0.000 0.000) 2.273 4.865 ( 10.460 0.000 0.000) 10.460 4.890 ( -12.099 0.000 0.000) 12.099 4.939 ( -8.749 0.000 -0.000) 8.749 5.021 ( -6.139 0.000 0.000) 6.139 5.107 ( 3.307 0.000 0.000) 3.307 5.176 ( -4.506 0.000 0.000) 4.506 5.301 ( 2.527 0.000 0.000) 2.527 5.388 ( -6.586 0.000 0.000) 6.586 5.733 ( 0.806 0.000 0.000) 0.806 5.755 ( -1.488 0.000 0.000) 1.488 8.180 ( 1.361 0.000 0.000) 1.361 8.235 ( -4.775 0.000 0.000) 4.775 8.275 ( 0.157 0.000 0.000) 0.157 8.287 ( -1.165 0.000 0.000) 1.165 8.432 ( 4.045 0.000 0.000) 4.045 8.515 ( -4.646 0.000 0.000) 4.646 8.855 ( 4.911 0.000 0.000) 4.911 8.866 ( 6.197 0.000 0.000) 6.197 9.020 ( 11.476 0.000 -0.000) 11.476 9.033 ( -3.435 0.000 0.000) 3.435 9.087 ( -6.369 0.000 0.000) 6.369 9.210 ( -8.670 0.000 0.000) 8.670 9.500 ( 2.542 0.000 0.000) 2.542 9.554 ( -3.178 0.000 0.000) 3.178 9.839 ( 5.847 0.000 0.000) 5.847 9.860 ( 6.970 0.000 0.000) 6.970 9.953 ( -5.299 0.000 0.000) 5.299 9.975 ( -3.462 0.000 0.000) 3.462 10.019 ( 9.211 0.000 0.000) 9.211 10.176 ( 0.503 0.000 0.000) 0.503 10.181 ( -7.874 0.000 0.000) 7.874 10.229 ( -4.156 0.000 0.000) 4.156 10.288 ( 2.177 0.000 0.000) 2.177 10.341 ( -3.344 0.000 0.000) 3.344 17.623 ( 6.072 0.000 0.000) 6.072 17.708 ( 4.743 0.000 0.000) 4.743 17.744 ( -6.271 0.000 0.000) 6.271 17.804 ( -5.034 0.000 0.000) 5.034 18.040 ( 1.471 0.000 0.000) 1.471 18.053 ( -0.607 0.000 0.000) 0.607 18.074 ( -0.114 0.000 0.000) 0.114 18.103 ( -2.305 0.000 0.000) 2.305 18.348 ( 3.136 0.000 0.000) 3.136 18.392 ( -1.977 0.000 0.000) 1.977 18.456 ( 3.298 0.000 0.000) 3.298 18.528 ( -3.858 0.000 0.000) 3.858 18.563 ( 0.194 0.000 0.000) 0.194 18.567 ( -0.268 0.000 0.000) 0.268 18.709 ( 4.894 0.000 0.000) 4.894 18.797 ( -4.319 0.000 0.000) 4.319 20.200 ( 0.054 0.000 0.000) 0.054 20.203 ( -0.262 0.000 0.000) 0.262 20.244 ( -0.733 0.000 0.000) 0.733 20.250 ( -1.299 0.000 -0.000) 1.299 20.252 ( 0.261 0.000 0.000) 0.261 20.254 ( 0.170 0.000 0.000) 0.170 21.095 ( 1.711 0.000 0.000) 1.711 21.104 ( 0.749 0.000 0.000) 0.749 ======================= Grid point 85 (34/36) ======================= q-point: ( 0.00 0.33 -0.50) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 2.00e-05 2.00e-05 2.00e-05 2.00e-05 2.00e-05 2.00e-05 2.00e-05 2.00e-05 2.00e-05 2.00e-05 2.00e-05 2.00e-05 2.00e-05 2.00e-05 2.00e-05 2.00e-05 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 27 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.676 ( 0.000 0.527 0.000) 0.527 0.692 ( 0.000 -0.999 0.000) 0.999 0.705 ( 0.000 1.511 0.000) 1.511 0.728 ( 0.000 0.037 0.000) 0.037 0.747 ( 0.000 0.977 0.000) 0.977 0.771 ( 0.000 -1.334 0.000) 1.334 0.807 ( 0.000 9.877 0.000) 9.877 0.825 ( 0.000 -0.395 0.000) 0.395 0.844 ( 0.000 -2.233 0.000) 2.233 0.865 ( 0.000 2.578 0.000) 2.578 0.898 ( 0.000 2.636 0.000) 2.636 0.914 ( 0.000 -2.118 0.000) 2.118 0.931 ( 0.000 -0.526 0.000) 0.526 0.999 ( 0.000 -7.073 0.000) 7.073 1.042 ( 0.000 2.000 0.000) 2.000 1.072 ( 0.000 -0.462 0.000) 0.462 1.130 ( 0.000 3.004 0.000) 3.004 1.135 ( 0.000 3.139 0.000) 3.139 1.165 ( 0.000 0.267 0.000) 0.267 1.174 ( 0.000 -0.697 0.000) 0.697 1.182 ( 0.000 -1.284 0.000) 1.284 1.185 ( 0.000 -2.417 -0.000) 2.417 1.189 ( 0.000 -1.148 0.000) 1.148 1.227 ( 0.000 -1.684 0.000) 1.684 1.272 ( 0.000 -0.979 0.000) 0.979 1.294 ( 0.000 1.183 0.000) 1.183 1.302 ( 0.000 0.718 0.000) 0.718 1.323 ( 0.000 -2.147 0.000) 2.147 1.332 ( 0.000 -1.732 0.000) 1.732 1.334 ( 0.000 -2.351 -0.000) 2.351 1.347 ( 0.000 1.372 -0.000) 1.372 1.366 ( 0.000 -0.432 0.000) 0.432 1.422 ( 0.000 -0.401 0.000) 0.401 1.440 ( 0.000 -1.571 0.000) 1.571 1.450 ( 0.000 0.190 -0.000) 0.190 1.458 ( 0.000 -0.007 0.000) 0.007 1.519 ( 0.000 1.306 0.000) 1.306 1.542 ( 0.000 -1.423 0.000) 1.423 1.557 ( 0.000 6.350 0.000) 6.350 1.594 ( 0.000 2.378 0.000) 2.378 1.604 ( 0.000 0.556 0.000) 0.556 1.637 ( 0.000 5.144 0.000) 5.144 1.651 ( 0.000 5.037 0.000) 5.037 1.678 ( 0.000 -3.498 0.000) 3.498 1.708 ( 0.000 3.823 0.000) 3.823 1.731 ( 0.000 -4.912 0.000) 4.912 1.846 ( 0.000 -0.382 0.000) 0.382 1.930 ( 0.000 -3.622 0.000) 3.622 2.130 ( 0.000 2.299 0.000) 2.299 2.265 ( 0.000 -11.344 0.000) 11.344 2.423 ( 0.000 4.012 0.000) 4.012 2.496 ( 0.000 2.201 0.000) 2.201 2.536 ( 0.000 -6.182 0.000) 6.182 2.544 ( 0.000 -1.676 0.000) 1.676 2.645 ( 0.000 1.503 0.000) 1.503 2.676 ( 0.000 -1.415 0.000) 1.415 2.746 ( 0.000 2.690 0.000) 2.690 2.773 ( 0.000 -0.112 0.000) 0.112 2.775 ( 0.000 2.005 0.000) 2.005 2.807 ( 0.000 0.348 -1.397) 1.440 2.807 ( 0.000 2.662 1.398) 3.006 2.901 ( 0.000 -4.825 0.000) 4.825 2.911 ( 0.000 0.361 0.000) 0.361 2.912 ( 0.000 0.304 0.000) 0.304 3.160 ( 0.000 0.058 0.000) 0.058 3.174 ( 0.000 -1.337 0.000) 1.337 3.430 ( 0.000 3.245 0.000) 3.245 3.491 ( 0.000 -2.389 0.000) 2.389 3.513 ( 0.000 4.229 0.000) 4.229 3.591 ( 0.000 -3.300 0.000) 3.300 3.622 ( 0.000 5.114 0.000) 5.114 3.695 ( 0.000 -1.247 0.000) 1.247 4.049 ( 0.000 12.097 0.000) 12.097 4.188 ( 0.000 -0.261 0.000) 0.261 4.271 ( 0.000 -7.737 0.000) 7.737 4.319 ( 0.000 -10.870 0.000) 10.870 4.354 ( 0.000 -0.386 0.000) 0.386 4.359 ( 0.000 -2.967 0.000) 2.967 4.362 ( 0.000 5.133 -0.000) 5.133 4.426 ( 0.000 0.855 0.000) 0.855 4.436 ( 0.000 -0.166 0.000) 0.166 4.464 ( 0.000 -4.834 -0.000) 4.834 4.662 ( 0.000 7.311 0.000) 7.311 4.718 ( 0.000 6.382 0.000) 6.382 4.789 ( 0.000 -4.304 0.000) 4.304 4.834 ( 0.000 -4.764 0.000) 4.764 4.911 ( 0.000 3.662 0.000) 3.662 4.970 ( 0.000 -2.822 -0.000) 2.822 5.078 ( 0.000 1.314 0.000) 1.314 5.117 ( 0.000 -2.854 0.000) 2.854 5.249 ( 0.000 3.191 0.000) 3.191 5.310 ( 0.000 -2.611 0.000) 2.611 5.391 ( 0.000 7.197 0.000) 7.197 5.513 ( 0.000 -4.346 0.000) 4.346 5.746 ( 0.000 1.687 0.000) 1.687 5.781 ( 0.000 -1.407 0.000) 1.407 8.174 ( 0.000 1.227 0.000) 1.227 8.231 ( 0.000 -3.687 0.000) 3.687 8.403 ( 0.000 7.833 0.000) 7.833 8.404 ( 0.000 0.748 0.000) 0.748 8.440 ( 0.000 -3.145 0.000) 3.145 8.568 ( 0.000 -7.057 0.000) 7.057 8.642 ( 0.000 0.250 0.000) 0.250 8.644 ( 0.000 -0.234 0.000) 0.234 8.828 ( 0.000 11.382 0.000) 11.382 9.063 ( 0.000 -10.563 0.000) 10.563 9.250 ( 0.000 3.167 0.000) 3.167 9.328 ( 0.000 -3.876 0.000) 3.876 9.537 ( 0.000 6.592 0.000) 6.592 9.619 ( 0.000 -0.994 0.000) 0.994 9.704 ( 0.000 0.161 0.000) 0.161 9.744 ( 0.000 -3.312 0.000) 3.312 9.790 ( 0.000 7.241 0.000) 7.241 9.927 ( 0.000 -4.973 0.000) 4.973 10.083 ( 0.000 1.539 0.000) 1.539 10.145 ( 0.000 -5.053 0.000) 5.053 10.273 ( 0.000 1.187 0.000) 1.187 10.308 ( 0.000 -1.955 0.000) 1.955 10.411 ( 0.000 2.966 0.000) 2.966 10.433 ( 0.000 0.448 0.000) 0.448 17.520 ( 0.000 2.127 0.000) 2.127 17.572 ( 0.000 -2.615 0.000) 2.615 17.893 ( 0.000 0.624 0.000) 0.624 17.908 ( 0.000 -0.743 0.000) 0.743 18.042 ( 0.000 2.662 0.000) 2.662 18.096 ( 0.000 -2.220 0.000) 2.220 18.112 ( 0.000 0.654 0.000) 0.654 18.117 ( 0.000 0.203 0.000) 0.203 18.279 ( 0.000 4.438 0.000) 4.438 18.406 ( 0.000 -7.850 -0.000) 7.850 18.409 ( 0.000 0.624 0.000) 0.624 18.435 ( 0.000 -1.623 0.000) 1.623 18.580 ( 0.000 0.479 0.000) 0.479 18.588 ( 0.000 -0.261 0.000) 0.261 18.744 ( 0.000 6.789 0.000) 6.789 18.849 ( 0.000 -3.481 0.000) 3.481 20.209 ( 0.000 0.202 0.000) 0.202 20.210 ( 0.000 0.049 0.000) 0.049 20.239 ( 0.000 0.163 0.000) 0.163 20.244 ( 0.000 -0.260 0.000) 0.260 20.294 ( 0.000 0.399 0.000) 0.399 20.302 ( 0.000 -0.252 0.000) 0.252 21.031 ( 0.000 0.645 0.000) 0.645 21.046 ( 0.000 -0.732 0.000) 0.732 ======================= Grid point 87 (35/36) ======================= q-point: ( 0.20 0.33 -0.50) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 2.00e-05 2.00e-05 2.00e-05 2.00e-05 2.00e-05 2.00e-05 2.00e-05 2.00e-05 2.00e-05 2.00e-05 2.00e-05 2.00e-05 2.00e-05 2.00e-05 2.00e-05 2.00e-05 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 45 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.666 ( -0.569 0.534 0.000) 0.780 0.683 ( -0.712 -1.017 0.000) 1.241 0.720 ( 1.360 1.400 0.000) 1.952 0.747 ( 1.698 -0.736 0.000) 1.851 0.775 ( 1.846 0.395 0.000) 1.887 0.795 ( 1.974 -1.440 0.000) 2.443 0.812 ( -0.357 0.020 0.000) 0.357 0.828 ( -0.723 -1.140 0.000) 1.351 0.872 ( -0.841 1.971 -0.000) 2.143 0.875 ( 1.036 2.064 0.000) 2.310 0.903 ( -2.263 -0.395 0.000) 2.297 0.916 ( 1.605 -1.052 0.000) 1.918 0.960 ( 9.346 5.219 0.000) 10.705 1.038 ( -0.363 -0.306 0.000) 0.474 1.089 ( 3.113 -1.964 0.000) 3.681 1.099 ( -1.154 -1.549 -0.000) 1.932 1.101 ( 0.604 0.103 0.000) 0.613 1.120 ( -1.705 -0.858 0.000) 1.909 1.134 ( 0.321 1.127 0.000) 1.172 1.171 ( -0.191 -1.706 0.000) 1.717 1.174 ( -0.625 0.689 -0.000) 0.930 1.182 ( -1.386 -0.975 0.000) 1.695 1.195 ( 1.628 1.960 0.000) 2.548 1.229 ( -1.075 0.343 0.000) 1.129 1.271 ( 0.388 0.620 0.000) 0.732 1.281 ( -1.275 0.837 0.000) 1.526 1.293 ( -0.016 0.819 0.000) 0.820 1.304 ( -0.860 -0.259 0.000) 0.898 1.308 ( -1.120 -1.630 -0.000) 1.977 1.333 ( 0.745 -2.972 0.000) 3.064 1.371 ( 1.027 -0.574 -0.000) 1.176 1.376 ( 1.520 -1.525 0.000) 2.153 1.417 ( -1.190 -0.131 0.000) 1.197 1.423 ( -0.251 -0.170 0.000) 0.303 1.477 ( 0.880 0.234 0.000) 0.910 1.478 ( 1.210 0.349 -0.000) 1.259 1.499 ( -1.890 1.830 0.000) 2.631 1.527 ( -1.145 -1.478 0.000) 1.870 1.558 ( -3.165 2.751 0.000) 4.194 1.590 ( 3.157 6.121 0.000) 6.887 1.609 ( -1.659 -1.995 -0.000) 2.595 1.641 ( 1.432 1.641 0.000) 2.178 1.643 ( 1.226 3.854 0.000) 4.045 1.670 ( -1.227 0.776 0.000) 1.451 1.742 ( 2.334 -5.042 -0.000) 5.556 1.757 ( 2.573 -0.643 0.000) 2.652 1.846 ( 0.193 2.161 0.000) 2.169 1.918 ( -1.673 -2.015 0.000) 2.619 2.185 ( 5.774 2.790 0.000) 6.413 2.319 ( 4.817 -10.066 0.000) 11.160 2.471 ( 4.428 2.872 0.000) 5.277 2.522 ( 2.186 1.432 0.000) 2.614 2.555 ( 1.725 -4.792 -0.000) 5.093 2.557 ( 1.287 -1.478 0.000) 1.960 2.634 ( -0.790 1.110 0.000) 1.362 2.659 ( -1.778 -1.213 0.000) 2.152 2.749 ( 0.476 2.171 0.000) 2.222 2.764 ( 0.335 0.169 0.000) 0.375 2.804 ( 1.980 0.952 0.000) 2.197 2.809 ( 0.579 0.556 0.000) 0.803 2.831 ( 2.108 3.135 0.000) 3.778 2.896 ( -1.457 0.351 0.000) 1.499 2.899 ( -1.295 0.176 -0.000) 1.307 2.909 ( 0.418 -3.832 0.000) 3.855 3.170 ( 1.001 0.434 0.000) 1.091 3.194 ( 1.772 -1.778 0.000) 2.510 3.443 ( 1.360 2.874 0.000) 3.180 3.493 ( 0.033 -2.008 0.000) 2.008 3.517 ( -0.819 1.737 0.000) 1.921 3.570 ( -2.180 -2.810 0.000) 3.556 3.624 ( 1.391 5.619 0.000) 5.788 3.692 ( -0.215 -0.743 0.000) 0.773 4.136 ( 8.140 9.007 0.000) 12.140 4.210 ( 2.359 0.152 0.000) 2.364 4.285 ( 0.688 -6.895 0.000) 6.929 4.319 ( 0.049 -5.928 0.000) 5.929 4.373 ( 2.350 1.659 0.000) 2.876 4.376 ( 1.907 4.689 0.000) 5.062 4.408 ( 4.527 -3.668 0.000) 5.826 4.433 ( 1.748 -0.048 0.000) 1.749 4.438 ( 0.539 0.321 0.000) 0.628 4.516 ( 5.090 -7.054 0.000) 8.698 4.648 ( -2.023 6.663 0.000) 6.964 4.707 ( 0.264 4.903 0.000) 4.910 4.777 ( -2.742 -5.551 0.000) 6.191 4.798 ( -1.328 -3.359 0.000) 3.612 4.918 ( -0.035 4.640 0.000) 4.640 4.997 ( 1.340 -3.302 0.000) 3.564 5.065 ( -1.380 1.383 0.000) 1.953 5.091 ( -3.269 -1.298 0.000) 3.517 5.174 ( -7.382 2.886 0.000) 7.926 5.234 ( -7.160 -2.729 0.000) 7.662 5.368 ( -2.022 5.762 0.000) 6.107 5.470 ( -4.295 -3.681 0.000) 5.657 5.740 ( -0.470 1.293 0.000) 1.375 5.769 ( -1.134 -1.250 0.000) 1.688 8.178 ( 0.429 1.469 0.000) 1.530 8.234 ( 0.321 -3.384 0.000) 3.399 8.344 ( -4.074 0.699 -0.000) 4.134 8.348 ( -6.503 -0.506 0.000) 6.523 8.429 ( 2.016 5.897 0.000) 6.232 8.570 ( -0.655 -5.915 0.000) 5.951 8.714 ( 4.553 1.259 0.000) 4.724 8.728 ( 7.163 0.358 -0.000) 7.171 8.881 ( 6.114 5.352 0.000) 8.125 9.029 ( -2.913 -8.109 0.000) 8.616 9.217 ( -3.530 3.074 0.000) 4.681 9.290 ( -3.911 -3.593 0.000) 5.311 9.554 ( 1.578 7.544 0.000) 7.707 9.677 ( 4.025 2.807 0.000) 4.908 9.698 ( -1.109 -2.696 0.000) 2.915 9.738 ( 3.630 -0.882 0.000) 3.735 9.863 ( 5.410 1.557 0.000) 5.630 9.945 ( 1.685 -4.449 0.000) 4.757 10.048 ( -3.633 1.225 0.000) 3.834 10.103 ( -4.417 -5.003 0.000) 6.674 10.270 ( -0.104 0.533 0.000) 0.544 10.287 ( -1.920 -1.059 0.000) 2.192 10.381 ( -3.102 3.431 0.000) 4.625 10.408 ( -2.523 0.300 0.000) 2.541 17.553 ( 3.532 2.059 0.000) 4.088 17.604 ( 3.272 -2.464 0.000) 4.096 17.854 ( -3.950 0.820 0.000) 4.034 17.874 ( -3.517 -0.907 0.000) 3.632 18.040 ( 0.012 1.886 0.000) 1.886 18.071 ( -1.396 -0.794 0.000) 1.605 18.107 ( -1.129 0.964 0.000) 1.484 18.122 ( -0.240 -0.572 0.000) 0.620 18.308 ( 2.837 3.146 0.000) 4.237 18.395 ( -0.721 -4.122 0.000) 4.185 18.415 ( 0.619 0.321 0.000) 0.697 18.448 ( 0.867 -3.829 0.000) 3.926 18.582 ( 0.290 0.790 0.000) 0.841 18.595 ( 0.722 -0.375 0.000) 0.813 18.736 ( -0.690 6.019 0.000) 6.059 18.830 ( -2.019 -3.119 0.000) 3.716 20.205 ( -0.361 0.163 0.000) 0.396 20.207 ( -0.170 0.015 0.000) 0.171 20.246 ( 0.485 -0.012 0.000) 0.485 20.246 ( 0.215 -0.088 0.000) 0.232 20.275 ( -1.667 0.387 0.000) 1.711 20.281 ( -1.803 -0.184 0.000) 1.813 21.056 ( 2.328 0.507 0.000) 2.383 21.069 ( 2.010 -0.589 0.000) 2.095 ======================= Grid point 89 (36/36) ======================= q-point: ( 0.40 0.33 -0.50) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 2.00e-05 2.00e-05 2.00e-05 2.00e-05 2.00e-05 2.00e-05 2.00e-05 2.00e-05 2.00e-05 2.00e-05 2.00e-05 2.00e-05 2.00e-05 2.00e-05 2.00e-05 2.00e-05 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 45 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.660 ( 0.028 0.013 0.000) 0.031 0.668 ( -0.795 -0.735 0.000) 1.083 0.742 ( 0.834 0.481 0.000) 0.963 0.759 ( -0.949 -1.058 0.000) 1.422 0.795 ( 1.557 0.724 0.000) 1.717 0.811 ( -0.075 -0.660 0.000) 0.664 0.832 ( 0.351 1.316 -0.000) 1.363 0.833 ( 0.275 1.089 0.000) 1.124 0.872 ( 2.496 -0.332 0.000) 2.518 0.883 ( 1.453 -1.180 -0.000) 1.872 0.921 ( 2.524 0.080 0.000) 2.525 0.945 ( 0.178 -1.980 0.000) 1.988 0.973 ( -2.558 0.730 0.000) 2.660 0.990 ( -2.319 -0.793 0.000) 2.451 1.055 ( -4.568 0.920 0.000) 4.660 1.071 ( -4.946 -0.608 -0.000) 4.983 1.119 ( 1.016 0.032 0.000) 1.017 1.120 ( 0.581 -0.210 -0.000) 0.618 1.149 ( 0.962 0.260 0.000) 0.997 1.165 ( -0.717 -0.794 0.000) 1.070 1.182 ( 1.065 0.709 -0.000) 1.280 1.184 ( 0.898 -0.010 0.000) 0.898 1.224 ( 0.630 1.331 -0.000) 1.473 1.224 ( 0.262 1.162 0.000) 1.191 1.292 ( 1.001 0.147 0.000) 1.011 1.295 ( 1.021 0.192 -0.000) 1.039 1.306 ( 1.919 2.005 0.000) 2.775 1.323 ( 3.126 0.230 0.000) 3.134 1.326 ( 1.087 -0.716 -0.000) 1.301 1.347 ( 2.753 -0.324 0.000) 2.772 1.378 ( -0.961 1.076 0.000) 1.443 1.397 ( -1.489 -0.313 0.000) 1.522 1.413 ( 2.025 -2.256 0.000) 3.032 1.417 ( 1.773 -1.380 0.000) 2.247 1.448 ( -2.363 3.214 0.000) 3.989 1.480 ( -0.964 0.587 0.000) 1.128 1.484 ( -0.574 1.229 0.000) 1.357 1.504 ( -1.324 -2.406 0.000) 2.746 1.512 ( -1.321 -1.560 -0.000) 2.044 1.519 ( -5.672 -1.597 0.000) 5.893 1.642 ( 0.553 2.075 0.000) 2.147 1.651 ( -0.666 2.952 0.000) 3.026 1.698 ( 3.059 -0.755 -0.000) 3.151 1.702 ( 4.481 1.030 0.000) 4.597 1.779 ( 1.091 -1.148 0.000) 1.584 1.799 ( 2.877 -2.371 0.000) 3.729 1.846 ( -0.822 2.261 0.000) 2.406 1.860 ( -4.341 1.138 0.000) 4.487 2.314 ( 6.788 1.212 0.000) 6.896 2.384 ( 0.424 -5.388 0.000) 5.405 2.542 ( 0.452 0.517 0.000) 0.687 2.545 ( 2.218 -0.494 -0.000) 2.272 2.581 ( 0.539 -0.352 0.000) 0.643 2.581 ( 0.682 -1.041 0.000) 1.244 2.626 ( -0.587 0.076 0.000) 0.592 2.634 ( 0.121 -0.477 0.000) 0.492 2.768 ( 1.436 1.200 0.000) 1.872 2.779 ( 0.694 -0.048 0.000) 0.695 2.835 ( 1.702 1.020 -0.000) 1.985 2.839 ( 0.906 0.831 0.000) 1.229 2.861 ( 1.102 0.182 -0.000) 1.117 2.865 ( -1.269 0.171 0.000) 1.281 2.877 ( -0.382 0.898 -0.000) 0.976 2.902 ( -1.377 -1.733 0.000) 2.214 3.197 ( 1.758 0.355 0.000) 1.794 3.217 ( 0.131 -1.432 0.000) 1.438 3.463 ( 0.309 0.442 0.000) 0.539 3.481 ( -1.441 -1.351 0.000) 1.975 3.500 ( 0.618 1.269 0.000) 1.411 3.527 ( -1.933 -1.135 0.000) 2.241 3.666 ( 2.010 2.635 0.000) 3.314 3.687 ( -0.485 0.726 -0.000) 0.873 4.237 ( 2.234 -1.212 0.000) 2.542 4.271 ( -1.639 -4.173 0.000) 4.483 4.288 ( 4.240 1.165 0.000) 4.397 4.324 ( -0.199 -2.503 0.000) 2.511 4.417 ( 1.877 2.074 0.000) 2.797 4.433 ( 0.089 0.640 -0.000) 0.646 4.465 ( 4.476 5.910 0.000) 7.414 4.512 ( 11.065 3.802 0.000) 11.700 4.539 ( -0.132 3.297 0.000) 3.300 4.587 ( 5.679 -4.682 -0.000) 7.360 4.647 ( 3.620 0.135 0.000) 3.622 4.698 ( -4.600 -4.874 0.000) 6.702 4.724 ( -0.909 0.014 0.000) 0.909 4.794 ( -1.632 -3.927 0.000) 4.252 4.905 ( 0.848 3.124 0.000) 3.237 4.933 ( -6.467 1.488 0.000) 6.636 4.979 ( -6.942 2.519 0.000) 7.385 5.014 ( -5.944 -0.807 0.000) 5.999 5.085 ( 0.784 -0.792 0.000) 1.115 5.124 ( -3.469 -3.663 0.000) 5.045 5.344 ( 0.051 2.771 0.000) 2.771 5.382 ( -4.084 -0.888 0.000) 4.179 5.735 ( 0.100 0.301 0.000) 0.318 5.747 ( -1.062 -0.698 0.000) 1.271 8.193 ( 1.409 1.481 0.000) 2.044 8.233 ( -1.857 -1.438 0.000) 2.348 8.261 ( -1.156 0.242 -0.000) 1.181 8.282 ( -2.374 -0.881 0.000) 2.532 8.479 ( 3.239 4.273 0.000) 5.362 8.538 ( -2.737 0.329 0.000) 2.757 8.787 ( 3.613 -2.397 0.000) 4.336 8.827 ( 1.153 -3.947 0.000) 4.112 9.010 ( 2.884 -0.183 -0.000) 2.890 9.027 ( 8.056 -0.736 0.000) 8.089 9.125 ( -5.573 3.054 0.000) 6.355 9.188 ( -6.986 -2.558 0.000) 7.440 9.588 ( 2.092 7.332 0.000) 7.624 9.634 ( -2.879 5.402 0.000) 6.122 9.823 ( 8.036 -3.261 0.000) 8.672 9.831 ( 5.900 -1.447 0.000) 6.075 9.952 ( 0.294 -2.146 0.000) 2.166 9.961 ( -2.168 -0.473 0.000) 2.219 9.966 ( -1.766 -1.086 0.000) 2.073 9.999 ( -4.689 -7.164 0.000) 8.562 10.260 ( -0.239 1.636 0.000) 1.654 10.276 ( 0.020 0.259 0.000) 0.259 10.319 ( -1.887 3.444 0.000) 3.927 10.350 ( -3.334 0.211 0.000) 3.341 17.643 ( 5.871 1.806 0.000) 6.143 17.686 ( 5.297 -1.999 0.000) 5.662 17.758 ( -6.093 1.315 0.000) 6.234 17.788 ( -5.412 -1.386 0.000) 5.587 18.051 ( 1.051 0.700 -0.000) 1.262 18.057 ( -0.077 0.121 0.000) 0.143 18.083 ( -0.963 0.791 0.000) 1.247 18.098 ( -1.926 -0.537 0.000) 1.999 18.362 ( 2.333 1.320 0.000) 2.680 18.386 ( -0.504 -0.615 0.000) 0.795 18.431 ( 1.197 -1.175 -0.000) 1.678 18.452 ( -0.608 -3.482 0.000) 3.535 18.592 ( 0.789 1.528 0.000) 1.720 18.604 ( -0.138 0.748 0.000) 0.760 18.736 ( 1.256 2.353 0.000) 2.667 18.780 ( -3.001 -1.638 0.000) 3.419 20.201 ( -0.028 0.131 0.000) 0.134 20.203 ( -0.191 -0.038 0.000) 0.195 20.242 ( -0.630 -0.024 0.000) 0.631 20.245 ( -0.793 -0.242 0.000) 0.829 20.257 ( -0.006 0.263 -0.000) 0.263 20.258 ( -0.178 0.159 0.000) 0.238 21.096 ( 1.472 0.167 0.000) 1.482 21.101 ( 0.991 -0.243 0.000) 1.021 =================== 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 3/21600 10.0 3.820 5.079 8.746 0.000 0.000 0.000 3/21600 20.0 1.445 1.568 2.757 0.000 0.000 0.000 3/21600 30.0 0.880 0.916 1.611 0.000 0.000 0.000 3/21600 40.0 0.633 0.651 1.157 0.000 0.000 0.000 3/21600 50.0 0.496 0.509 0.918 0.000 0.000 0.000 3/21600 60.0 0.412 0.421 0.769 0.000 0.000 0.000 3/21600 70.0 0.354 0.360 0.668 0.000 0.000 0.000 3/21600 80.0 0.313 0.316 0.593 0.000 0.000 0.000 3/21600 90.0 0.282 0.282 0.535 0.000 0.000 0.000 3/21600 100.0 0.258 0.256 0.489 0.000 0.000 0.000 3/21600 110.0 0.238 0.234 0.451 0.000 0.000 0.000 3/21600 120.0 0.222 0.216 0.420 0.000 0.000 0.000 3/21600 130.0 0.209 0.201 0.393 0.000 0.000 0.000 3/21600 140.0 0.197 0.188 0.370 0.000 0.000 0.000 3/21600 150.0 0.187 0.177 0.349 0.000 0.000 0.000 3/21600 160.0 0.178 0.167 0.332 0.000 0.000 0.000 3/21600 170.0 0.170 0.158 0.316 0.000 0.000 0.000 3/21600 180.0 0.163 0.150 0.301 0.000 0.000 0.000 3/21600 190.0 0.156 0.143 0.289 0.000 0.000 0.000 3/21600 200.0 0.150 0.137 0.277 0.000 0.000 0.000 3/21600 210.0 0.145 0.131 0.266 0.000 0.000 0.000 3/21600 220.0 0.140 0.126 0.256 0.000 0.000 0.000 3/21600 230.0 0.135 0.121 0.247 0.000 0.000 0.000 3/21600 240.0 0.131 0.117 0.239 0.000 0.000 0.000 3/21600 250.0 0.127 0.113 0.231 0.000 0.000 0.000 3/21600 260.0 0.123 0.109 0.224 0.000 0.000 0.000 3/21600 270.0 0.119 0.105 0.217 0.000 0.000 0.000 3/21600 280.0 0.116 0.102 0.211 0.000 0.000 0.000 3/21600 290.0 0.113 0.099 0.204 0.000 0.000 0.000 3/21600 300.0 0.110 0.096 0.199 0.000 0.000 0.000 3/21600 310.0 0.107 0.093 0.193 0.000 0.000 0.000 3/21600 320.0 0.104 0.090 0.188 0.000 0.000 0.000 3/21600 330.0 0.101 0.088 0.183 0.000 0.000 0.000 3/21600 340.0 0.099 0.085 0.179 0.000 0.000 0.000 3/21600 350.0 0.097 0.083 0.174 0.000 0.000 0.000 3/21600 360.0 0.094 0.081 0.170 0.000 0.000 0.000 3/21600 370.0 0.092 0.079 0.166 0.000 0.000 0.000 3/21600 380.0 0.090 0.077 0.162 0.000 0.000 0.000 3/21600 390.0 0.088 0.075 0.159 0.000 0.000 0.000 3/21600 400.0 0.086 0.074 0.155 0.000 0.000 0.000 3/21600 410.0 0.084 0.072 0.152 0.000 0.000 0.000 3/21600 420.0 0.083 0.070 0.149 0.000 0.000 0.000 3/21600 430.0 0.081 0.069 0.146 0.000 0.000 0.000 3/21600 440.0 0.079 0.067 0.143 0.000 0.000 0.000 3/21600 450.0 0.078 0.066 0.140 0.000 0.000 0.000 3/21600 460.0 0.076 0.065 0.137 0.000 0.000 0.000 3/21600 470.0 0.075 0.063 0.134 0.000 0.000 0.000 3/21600 480.0 0.073 0.062 0.132 0.000 0.000 0.000 3/21600 490.0 0.072 0.061 0.129 0.000 0.000 0.000 3/21600 500.0 0.071 0.060 0.127 0.000 0.000 0.000 3/21600 510.0 0.070 0.059 0.125 0.000 0.000 0.000 3/21600 520.0 0.068 0.058 0.123 0.000 0.000 0.000 3/21600 530.0 0.067 0.057 0.120 0.000 0.000 0.000 3/21600 540.0 0.066 0.056 0.118 0.000 0.000 0.000 3/21600 550.0 0.065 0.055 0.116 0.000 0.000 0.000 3/21600 560.0 0.064 0.054 0.115 0.000 0.000 0.000 3/21600 570.0 0.063 0.053 0.113 0.000 0.000 0.000 3/21600 580.0 0.062 0.052 0.111 0.000 0.000 0.000 3/21600 590.0 0.061 0.051 0.109 0.000 0.000 0.000 3/21600 600.0 0.060 0.050 0.107 0.000 0.000 0.000 3/21600 610.0 0.059 0.049 0.106 0.000 0.000 0.000 3/21600 620.0 0.058 0.049 0.104 0.000 0.000 0.000 3/21600 630.0 0.057 0.048 0.103 0.000 0.000 0.000 3/21600 640.0 0.056 0.047 0.101 0.000 0.000 0.000 3/21600 650.0 0.056 0.047 0.100 0.000 0.000 0.000 3/21600 660.0 0.055 0.046 0.098 0.000 0.000 0.000 3/21600 670.0 0.054 0.045 0.097 0.000 0.000 0.000 3/21600 680.0 0.053 0.045 0.095 0.000 0.000 0.000 3/21600 690.0 0.053 0.044 0.094 0.000 0.000 0.000 3/21600 700.0 0.052 0.043 0.093 0.000 0.000 0.000 3/21600 710.0 0.051 0.043 0.092 0.000 0.000 0.000 3/21600 720.0 0.051 0.042 0.090 0.000 0.000 0.000 3/21600 730.0 0.050 0.042 0.089 0.000 0.000 0.000 3/21600 740.0 0.049 0.041 0.088 0.000 0.000 0.000 3/21600 750.0 0.049 0.041 0.087 0.000 0.000 0.000 3/21600 760.0 0.048 0.040 0.086 0.000 0.000 0.000 3/21600 770.0 0.047 0.039 0.085 0.000 0.000 0.000 3/21600 780.0 0.047 0.039 0.084 0.000 0.000 0.000 3/21600 790.0 0.046 0.039 0.083 0.000 0.000 0.000 3/21600 800.0 0.046 0.038 0.082 0.000 0.000 0.000 3/21600 810.0 0.045 0.038 0.081 0.000 0.000 0.000 3/21600 820.0 0.045 0.037 0.080 0.000 0.000 0.000 3/21600 830.0 0.044 0.037 0.079 0.000 0.000 0.000 3/21600 840.0 0.044 0.036 0.078 0.000 0.000 0.000 3/21600 850.0 0.043 0.036 0.077 0.000 0.000 0.000 3/21600 860.0 0.043 0.035 0.076 0.000 0.000 0.000 3/21600 870.0 0.042 0.035 0.075 0.000 0.000 0.000 3/21600 880.0 0.042 0.035 0.075 0.000 0.000 0.000 3/21600 890.0 0.041 0.034 0.074 0.000 0.000 0.000 3/21600 900.0 0.041 0.034 0.073 0.000 0.000 0.000 3/21600 910.0 0.040 0.034 0.072 0.000 0.000 0.000 3/21600 920.0 0.040 0.033 0.071 0.000 0.000 0.000 3/21600 930.0 0.040 0.033 0.071 0.000 0.000 0.000 3/21600 940.0 0.039 0.033 0.070 0.000 0.000 0.000 3/21600 950.0 0.039 0.032 0.069 0.000 0.000 0.000 3/21600 960.0 0.038 0.032 0.069 0.000 0.000 0.000 3/21600 970.0 0.038 0.032 0.068 0.000 0.000 0.000 3/21600 980.0 0.038 0.031 0.067 0.000 0.000 0.000 3/21600 990.0 0.037 0.031 0.067 0.000 0.000 0.000 3/21600 1000.0 0.037 0.031 0.066 0.000 0.000 0.000 3/21600 Thermal conductivity related properties were written into "kappa-m5310.hdf5". Summary of calculation was written in "phono3py.yaml". -------------------------[time 2026-01-08 10:53:38]------------------------- _ ___ _ __ __| | / _ \ '_ \ / _` | | __/ | | | (_| | \___|_| |_|\__,_|