----------------------------- ------- calculate fc2 ------- ----------------------------- _ _ __ | |__ ___ _ __ ___ _ __ _ _ | '_ \| '_ \ / _ \| '_ \ / _ \ | '_ \| | | | | |_) | | | | (_) | | | | (_) || |_) | |_| | | .__/|_| |_|\___/|_| |_|\___(_) .__/ \__, | |_| |_| |___/ 2.47.1 -------------------------[time 2026-01-08 09:04:19]------------------------- Compiled with OpenMP support (max 128 threads). Running in phonopy.load mode. Python version 3.14.2 Spglib version 2.6.1 Crystal structure was read from "phonopy_mlp_eval_fc2_dataset.yaml.xz". Unit of length: angstrom Settings: Supercell: [1 2 2] Primitive matrix: [1. 0. 0.] [0. 1. 0.] [0. 0. 1.] Spacegroup: Pnma (62) Number of symmetry operations in supercell: 32 ------------------------------ primitive cell ------------------------------ Lattice vectors: a 16.273662680000001 0.000000000000000 0.000000000000000 b 0.000000000000000 6.455985670000000 0.000000000000000 c 0.000000000000000 0.000000000000000 7.014884420000001 Atomic positions (fractional): *1 Ba 0.16397631587546 0.25000000000000 0.10510578895567 137.327 2 Ba 0.83602368412454 0.75000000000000 0.89489421104433 137.327 3 Ba 0.33602368412454 0.75000000000000 0.60510578895567 137.327 4 Ba 0.66397631587546 0.25000000000000 0.39489421104433 137.327 *5 Te 0.24826279527944 0.25000000000000 0.60229132537694 127.600 6 Te 0.75173720472056 0.75000000000000 0.39770867462306 127.600 7 Te 0.25173720472056 0.75000000000000 0.10229132537694 127.600 8 Te 0.74826279527944 0.25000000000000 0.89770867462306 127.600 *9 Te 0.06291715546404 0.75000000000000 0.94547319540713 127.600 10 Te 0.93708284453596 0.25000000000000 0.05452680459287 127.600 11 Te 0.43708284453596 0.25000000000000 0.44547319540713 127.600 12 Te 0.56291715546404 0.75000000000000 0.55452680459287 127.600 *13 P 0.37621530544879 0.25000000000000 0.12115365487720 30.974 14 P 0.62378469455121 0.75000000000000 0.87884634512280 30.974 15 P 0.12378469455121 0.75000000000000 0.62115365487720 30.974 16 P 0.87621530544879 0.25000000000000 0.37884634512280 30.974 *17 P 0.06598507406295 0.00936685868297 0.46279366429019 30.974 18 P 0.93401492593705 0.50936685868297 0.53720633570981 30.974 19 P 0.43401492593705 0.99063314131703 0.96279366429019 30.974 20 P 0.56598507406295 0.49063314131703 0.03720633570980 30.974 21 P 0.93401492593705 0.99063314131703 0.53720633570981 30.974 22 P 0.06598507406295 0.49063314131703 0.46279366429019 30.974 23 P 0.56598507406295 0.00936685868297 0.03720633570980 30.974 24 P 0.43401492593705 0.50936685868297 0.96279366429019 30.974 *25 P 0.09396490053319 0.25000000000000 0.67659858224987 30.974 26 P 0.90603509946681 0.75000000000000 0.32340141775013 30.974 27 P 0.40603509946681 0.75000000000000 0.17659858224987 30.974 28 P 0.59396490053319 0.25000000000000 0.82340141775013 30.974 -------------------------------- unit cell --------------------------------- Lattice vectors: a 16.273662680000001 0.000000000000000 0.000000000000000 b 0.000000000000000 6.455985670000000 0.000000000000000 c 0.000000000000000 0.000000000000000 7.014884420000001 Atomic positions (fractional): *1 Ba 0.16397631587546 0.25000000000000 0.10510578895567 137.327 > 1 2 Ba 0.83602368412454 0.75000000000000 0.89489421104433 137.327 > 2 3 Ba 0.33602368412454 0.75000000000000 0.60510578895567 137.327 > 3 4 Ba 0.66397631587546 0.25000000000000 0.39489421104433 137.327 > 4 *5 Te 0.24826279527944 0.25000000000000 0.60229132537694 127.600 > 5 6 Te 0.75173720472056 0.75000000000000 0.39770867462306 127.600 > 6 7 Te 0.25173720472056 0.75000000000000 0.10229132537694 127.600 > 7 8 Te 0.74826279527944 0.25000000000000 0.89770867462306 127.600 > 8 *9 Te 0.06291715546404 0.75000000000000 0.94547319540713 127.600 > 9 10 Te 0.93708284453596 0.25000000000000 0.05452680459287 127.600 > 10 11 Te 0.43708284453596 0.25000000000000 0.44547319540713 127.600 > 11 12 Te 0.56291715546404 0.75000000000000 0.55452680459287 127.600 > 12 *13 P 0.37621530544879 0.25000000000000 0.12115365487720 30.974 > 13 14 P 0.62378469455121 0.75000000000000 0.87884634512280 30.974 > 14 15 P 0.12378469455121 0.75000000000000 0.62115365487720 30.974 > 15 16 P 0.87621530544879 0.25000000000000 0.37884634512280 30.974 > 16 *17 P 0.06598507406295 0.00936685868297 0.46279366429019 30.974 > 17 18 P 0.93401492593705 0.50936685868297 0.53720633570981 30.974 > 18 19 P 0.43401492593705 0.99063314131703 0.96279366429019 30.974 > 19 20 P 0.56598507406295 0.49063314131703 0.03720633570980 30.974 > 20 21 P 0.93401492593705 0.99063314131703 0.53720633570981 30.974 > 21 22 P 0.06598507406295 0.49063314131703 0.46279366429019 30.974 > 22 23 P 0.56598507406295 0.00936685868297 0.03720633570980 30.974 > 23 24 P 0.43401492593705 0.50936685868297 0.96279366429019 30.974 > 24 *25 P 0.09396490053319 0.25000000000000 0.67659858224987 30.974 > 25 26 P 0.90603509946681 0.75000000000000 0.32340141775013 30.974 > 26 27 P 0.40603509946681 0.75000000000000 0.17659858224987 30.974 > 27 28 P 0.59396490053319 0.25000000000000 0.82340141775013 30.974 > 28 -------------------------------- super cell -------------------------------- Lattice vectors: a 16.273662680000001 0.000000000000000 0.000000000000000 b 0.000000000000000 12.911971339999999 0.000000000000000 c 0.000000000000000 0.000000000000000 14.029768840000003 Atomic positions (fractional): *1 Ba 0.16397631587546 0.12500000000000 0.05255289447784 137.327 > 1 2 Ba 0.16397631587546 0.62500000000000 0.05255289447784 137.327 > 1 3 Ba 0.16397631587546 0.12500000000000 0.55255289447784 137.327 > 1 4 Ba 0.16397631587546 0.62500000000000 0.55255289447784 137.327 > 1 5 Ba 0.83602368412454 0.37500000000000 0.44744710552216 137.327 > 2 6 Ba 0.83602368412454 0.87500000000000 0.44744710552216 137.327 > 2 7 Ba 0.83602368412454 0.37500000000000 0.94744710552216 137.327 > 2 8 Ba 0.83602368412454 0.87500000000000 0.94744710552216 137.327 > 2 9 Ba 0.33602368412454 0.37500000000000 0.30255289447784 137.327 > 3 10 Ba 0.33602368412454 0.87500000000000 0.30255289447784 137.327 > 3 11 Ba 0.33602368412454 0.37500000000000 0.80255289447784 137.327 > 3 12 Ba 0.33602368412454 0.87500000000000 0.80255289447784 137.327 > 3 13 Ba 0.66397631587546 0.12500000000000 0.19744710552216 137.327 > 4 14 Ba 0.66397631587546 0.62500000000000 0.19744710552216 137.327 > 4 15 Ba 0.66397631587546 0.12500000000000 0.69744710552216 137.327 > 4 16 Ba 0.66397631587546 0.62500000000000 0.69744710552216 137.327 > 4 *17 Te 0.24826279527944 0.12500000000000 0.30114566268847 127.600 > 5 18 Te 0.24826279527944 0.62500000000000 0.30114566268847 127.600 > 5 19 Te 0.24826279527944 0.12500000000000 0.80114566268847 127.600 > 5 20 Te 0.24826279527944 0.62500000000000 0.80114566268847 127.600 > 5 21 Te 0.75173720472056 0.37500000000000 0.19885433731153 127.600 > 6 22 Te 0.75173720472056 0.87500000000000 0.19885433731153 127.600 > 6 23 Te 0.75173720472056 0.37500000000000 0.69885433731153 127.600 > 6 24 Te 0.75173720472056 0.87500000000000 0.69885433731153 127.600 > 6 25 Te 0.25173720472056 0.37500000000000 0.05114566268847 127.600 > 7 26 Te 0.25173720472056 0.87500000000000 0.05114566268847 127.600 > 7 27 Te 0.25173720472056 0.37500000000000 0.55114566268847 127.600 > 7 28 Te 0.25173720472056 0.87500000000000 0.55114566268847 127.600 > 7 29 Te 0.74826279527944 0.12500000000000 0.44885433731153 127.600 > 8 30 Te 0.74826279527944 0.62500000000000 0.44885433731153 127.600 > 8 31 Te 0.74826279527944 0.12500000000000 0.94885433731153 127.600 > 8 32 Te 0.74826279527944 0.62500000000000 0.94885433731153 127.600 > 8 *33 Te 0.06291715546404 0.37500000000000 0.47273659770357 127.600 > 9 34 Te 0.06291715546404 0.87500000000000 0.47273659770357 127.600 > 9 35 Te 0.06291715546404 0.37500000000000 0.97273659770357 127.600 > 9 36 Te 0.06291715546404 0.87500000000000 0.97273659770357 127.600 > 9 37 Te 0.93708284453596 0.12500000000000 0.02726340229643 127.600 > 10 38 Te 0.93708284453596 0.62500000000000 0.02726340229643 127.600 > 10 39 Te 0.93708284453596 0.12500000000000 0.52726340229643 127.600 > 10 40 Te 0.93708284453596 0.62500000000000 0.52726340229643 127.600 > 10 41 Te 0.43708284453596 0.12500000000000 0.22273659770357 127.600 > 11 42 Te 0.43708284453596 0.62500000000000 0.22273659770357 127.600 > 11 43 Te 0.43708284453596 0.12500000000000 0.72273659770357 127.600 > 11 44 Te 0.43708284453596 0.62500000000000 0.72273659770357 127.600 > 11 45 Te 0.56291715546404 0.37500000000000 0.27726340229643 127.600 > 12 46 Te 0.56291715546404 0.87500000000000 0.27726340229643 127.600 > 12 47 Te 0.56291715546404 0.37500000000000 0.77726340229643 127.600 > 12 48 Te 0.56291715546404 0.87500000000000 0.77726340229643 127.600 > 12 *49 P 0.37621530544879 0.12500000000000 0.06057682743860 30.974 > 13 50 P 0.37621530544879 0.62500000000000 0.06057682743860 30.974 > 13 51 P 0.37621530544879 0.12500000000000 0.56057682743860 30.974 > 13 52 P 0.37621530544879 0.62500000000000 0.56057682743860 30.974 > 13 53 P 0.62378469455121 0.37500000000000 0.43942317256140 30.974 > 14 54 P 0.62378469455121 0.87500000000000 0.43942317256140 30.974 > 14 55 P 0.62378469455121 0.37500000000000 0.93942317256140 30.974 > 14 56 P 0.62378469455121 0.87500000000000 0.93942317256140 30.974 > 14 57 P 0.12378469455121 0.37500000000000 0.31057682743860 30.974 > 15 58 P 0.12378469455121 0.87500000000000 0.31057682743860 30.974 > 15 59 P 0.12378469455121 0.37500000000000 0.81057682743860 30.974 > 15 60 P 0.12378469455121 0.87500000000000 0.81057682743860 30.974 > 15 61 P 0.87621530544879 0.12500000000000 0.18942317256140 30.974 > 16 62 P 0.87621530544879 0.62500000000000 0.18942317256140 30.974 > 16 63 P 0.87621530544879 0.12500000000000 0.68942317256140 30.974 > 16 64 P 0.87621530544879 0.62500000000000 0.68942317256140 30.974 > 16 *65 P 0.06598507406295 0.00468342934148 0.23139683214510 30.974 > 17 66 P 0.06598507406295 0.50468342934148 0.23139683214510 30.974 > 17 67 P 0.06598507406295 0.00468342934148 0.73139683214510 30.974 > 17 68 P 0.06598507406295 0.50468342934148 0.73139683214510 30.974 > 17 69 P 0.93401492593705 0.25468342934148 0.26860316785490 30.974 > 18 70 P 0.93401492593705 0.75468342934148 0.26860316785490 30.974 > 18 71 P 0.93401492593705 0.25468342934148 0.76860316785490 30.974 > 18 72 P 0.93401492593705 0.75468342934148 0.76860316785490 30.974 > 18 73 P 0.43401492593705 0.49531657065852 0.48139683214510 30.974 > 19 74 P 0.43401492593705 0.99531657065852 0.48139683214510 30.974 > 19 75 P 0.43401492593705 0.49531657065852 0.98139683214510 30.974 > 19 76 P 0.43401492593705 0.99531657065852 0.98139683214510 30.974 > 19 77 P 0.56598507406295 0.24531657065852 0.01860316785490 30.974 > 20 78 P 0.56598507406295 0.74531657065852 0.01860316785490 30.974 > 20 79 P 0.56598507406295 0.24531657065852 0.51860316785490 30.974 > 20 80 P 0.56598507406295 0.74531657065852 0.51860316785490 30.974 > 20 81 P 0.93401492593705 0.49531657065852 0.26860316785490 30.974 > 21 82 P 0.93401492593705 0.99531657065852 0.26860316785490 30.974 > 21 83 P 0.93401492593705 0.49531657065852 0.76860316785490 30.974 > 21 84 P 0.93401492593705 0.99531657065852 0.76860316785490 30.974 > 21 85 P 0.06598507406295 0.24531657065852 0.23139683214510 30.974 > 22 86 P 0.06598507406295 0.74531657065852 0.23139683214510 30.974 > 22 87 P 0.06598507406295 0.24531657065852 0.73139683214510 30.974 > 22 88 P 0.06598507406295 0.74531657065852 0.73139683214510 30.974 > 22 89 P 0.56598507406295 0.00468342934148 0.01860316785490 30.974 > 23 90 P 0.56598507406295 0.50468342934148 0.01860316785490 30.974 > 23 91 P 0.56598507406295 0.00468342934148 0.51860316785490 30.974 > 23 92 P 0.56598507406295 0.50468342934148 0.51860316785490 30.974 > 23 93 P 0.43401492593705 0.25468342934148 0.48139683214510 30.974 > 24 94 P 0.43401492593705 0.75468342934148 0.48139683214510 30.974 > 24 95 P 0.43401492593705 0.25468342934148 0.98139683214510 30.974 > 24 96 P 0.43401492593705 0.75468342934148 0.98139683214510 30.974 > 24 *97 P 0.09396490053319 0.12500000000000 0.33829929112494 30.974 > 25 98 P 0.09396490053319 0.62500000000000 0.33829929112494 30.974 > 25 99 P 0.09396490053319 0.12500000000000 0.83829929112493 30.974 > 25 100 P 0.09396490053319 0.62500000000000 0.83829929112493 30.974 > 25 101 P 0.90603509946681 0.37500000000000 0.16170070887506 30.974 > 26 102 P 0.90603509946681 0.87500000000000 0.16170070887506 30.974 > 26 103 P 0.90603509946681 0.37500000000000 0.66170070887507 30.974 > 26 104 P 0.90603509946681 0.87500000000000 0.66170070887507 30.974 > 26 105 P 0.40603509946681 0.37500000000000 0.08829929112493 30.974 > 27 106 P 0.40603509946681 0.87500000000000 0.08829929112493 30.974 > 27 107 P 0.40603509946681 0.37500000000000 0.58829929112493 30.974 > 27 108 P 0.40603509946681 0.87500000000000 0.58829929112493 30.974 > 27 109 P 0.59396490053319 0.12500000000000 0.41170070887506 30.974 > 28 110 P 0.59396490053319 0.62500000000000 0.41170070887506 30.974 > 28 111 P 0.59396490053319 0.12500000000000 0.91170070887507 30.974 > 28 112 P 0.59396490053319 0.62500000000000 0.91170070887507 30.974 > 28 ---------------------------------------------------------------------------- NAC parameters were read from "phonopy_mlp_eval_fc2_dataset.yaml.xz". --------------------------- Dielectric constant ---------------------------- 13.9912904 0.0000000 0.0000000 0.0000000 12.7181789 0.0000000 0.0000000 0.0000000 10.8853030 -------------------------- Born effective charges -------------------------- 1 Ba 3.2313076 0.0000000 -0.1360196 0.0000000 2.8998793 0.0000000 0.0676520 0.0000000 2.9337368 2 Ba 3.2313076 0.0000000 -0.1360196 0.0000000 2.8998793 0.0000000 0.0676520 0.0000000 2.9337368 3 Ba 3.2313076 0.0000000 0.1360196 0.0000000 2.8998793 0.0000000 -0.0676520 0.0000000 2.9337368 4 Ba 3.2313076 0.0000000 0.1360196 0.0000000 2.8998793 0.0000000 -0.0676520 0.0000000 2.9337368 5 Te 1.6408872 0.0000000 -1.1705984 0.0000000 -1.8765473 0.0000000 -1.2526738 0.0000000 -1.4608862 6 Te 1.6408872 0.0000000 -1.1705984 0.0000000 -1.8765473 0.0000000 -1.2526738 0.0000000 -1.4608862 7 Te 1.6408872 0.0000000 1.1705984 0.0000000 -1.8765473 0.0000000 1.2526738 0.0000000 -1.4608862 8 Te 1.6408872 0.0000000 1.1705984 0.0000000 -1.8765473 0.0000000 1.2526738 0.0000000 -1.4608862 9 Te -2.3794064 0.0000000 -1.4632197 0.0000000 -1.2649845 0.0000000 -0.7966872 0.0000000 -1.1669515 10 Te -2.3794064 0.0000000 -1.4632197 0.0000000 -1.2649845 0.0000000 -0.7966872 0.0000000 -1.1669515 11 Te -2.3794064 0.0000000 1.4632197 0.0000000 -1.2649845 0.0000000 0.7966872 0.0000000 -1.1669515 12 Te -2.3794064 0.0000000 1.4632197 0.0000000 -1.2649845 0.0000000 0.7966872 0.0000000 -1.1669515 13 P -0.4555524 0.0000000 -0.4106448 0.0000000 0.2126057 0.0000000 0.3174710 0.0000000 1.0300925 14 P -0.4555524 0.0000000 -0.4106448 0.0000000 0.2126057 0.0000000 0.3174710 0.0000000 1.0300925 15 P -0.4555524 0.0000000 0.4106448 0.0000000 0.2126057 0.0000000 -0.3174710 0.0000000 1.0300925 16 P -0.4555524 0.0000000 0.4106448 0.0000000 0.2126057 0.0000000 -0.3174710 0.0000000 1.0300925 17 P 0.1313543 0.2880237 0.5241603 0.4057599 -0.2355957 0.0145349 0.1954757 0.0995608 -0.6755281 18 P 0.1313543 -0.2880237 0.5241603 -0.4057599 -0.2355957 -0.0145349 0.1954757 -0.0995608 -0.6755281 19 P 0.1313543 0.2880237 -0.5241603 0.4057599 -0.2355957 -0.0145349 -0.1954757 -0.0995608 -0.6755281 20 P 0.1313543 -0.2880237 -0.5241603 -0.4057599 -0.2355957 0.0145349 -0.1954757 0.0995608 -0.6755281 21 P 0.1313543 0.2880237 0.5241603 0.4057599 -0.2355957 0.0145349 0.1954757 0.0995608 -0.6755281 22 P 0.1313543 -0.2880237 0.5241603 -0.4057599 -0.2355957 -0.0145349 0.1954757 -0.0995608 -0.6755281 23 P 0.1313543 0.2880237 -0.5241603 0.4057599 -0.2355957 -0.0145349 -0.1954757 -0.0995608 -0.6755281 24 P 0.1313543 -0.2880237 -0.5241603 -0.4057599 -0.2355957 0.0145349 -0.1954757 0.0995608 -0.6755281 25 P -2.2999446 0.0000000 -0.0633576 0.0000000 0.5002382 0.0000000 0.7466680 0.0000000 0.0150646 26 P -2.2999446 0.0000000 -0.0633576 0.0000000 0.5002382 0.0000000 0.7466680 0.0000000 0.0150646 27 P -2.2999446 0.0000000 0.0633576 0.0000000 0.5002382 0.0000000 -0.7466680 0.0000000 0.0150646 28 P -2.2999446 0.0000000 0.0633576 0.0000000 0.5002382 0.0000000 -0.7466680 0.0000000 0.0150646 ---------------------------------------------------------------------------- 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: 336/336 Permutation basis: 14448/14448 Construct permutation basis matrix. Finding block diagonal structure in projector. Using scipy connected_components. Rank of projector: 1919 Number of blocks in projector: 1919 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: 492 Use standard eigh solver. --- Eigsh_solver_block: 2 / 6 --- Block_size: 292 Use standard eigh solver. --- Eigsh_solver_block: 3 / 6 --- Block_size: 292 Use standard eigh solver. --- Eigsh_solver_block: 4 / 6 --- Block_size: 281 Use standard eigh solver. --- Eigsh_solver_block: 5 / 6 --- Block_size: 281 Use standard eigh solver. --- Eigsh_solver_block: 6 / 6 --- Block_size: 281 Use standard eigh solver. Tree of FC basis block matrices: - (1919, 1885), data: False |-- (281, 275), data: True |-- (281, 275), data: True |-- (281, 275), data: True |-- (292, 290), data: True |-- (292, 290), data: True |-- (492, 480), data: True ----- Solver_atoms: 1 -- 112 / 112 Time (Solver_compr_matrix_reshape): 0.003 Solver_block: 100 / 480 - Time: 3.057 Solver_block: 200 / 480 - Time: 3.074 Solver_block: 300 / 480 - Time: 3.066 Solver_block: 400 / 480 - Time: 3.060 Solver_block: 480 / 480 - Time: 2.485 Solver: Calculate X.T @ X and X.T @ y (disp @ compr @ eigvecs).T @ (disp @ compr @ eigvecs): 14.794 --------------------------------- Symfc end -------------------------------- Max drift of force constants: 0.00000000 (xx) 0.00000000 (xx) Permutation basis: 336/336 Permutation basis: 14448/14448 Construct permutation basis matrix. Finding block diagonal structure in projector. Using scipy connected_components. Rank of projector: 1919 Number of blocks in projector: 1919 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: 492 Use standard eigh solver. --- Eigsh_solver_block: 2 / 6 --- Block_size: 292 Use standard eigh solver. --- Eigsh_solver_block: 3 / 6 --- Block_size: 292 Use standard eigh solver. --- Eigsh_solver_block: 4 / 6 --- Block_size: 281 Use standard eigh solver. --- Eigsh_solver_block: 5 / 6 --- Block_size: 281 Use standard eigh solver. --- Eigsh_solver_block: 6 / 6 --- Block_size: 281 Use standard eigh solver. Tree of FC basis block matrices: - (1919, 1885), data: False |-- (281, 275), data: True |-- (281, 275), data: True |-- (281, 275), data: True |-- (292, 290), data: True |-- (292, 290), data: True |-- (492, 480), data: True Max drift after symmetrization by symfc projector: 0.00000000 (xx) 0.00000000 (xx) Force constants are written into "force_constants.hdf5". ---------------------------------------------------------------------------- One of the following run modes may be specified for phonon calculations. - Mesh sampling (MESH, --mesh) - Q-points (QPOINTS, --qpoints) - Band structure (BAND, --band) - Animation (ANIME, --anime) - Modulation (MODULATION, --modulation) - Characters of Irreps (IRREPS, --irreps) - Create displacements (CREATE_DISPLACEMENTS, -d) ---------------------------------------------------------------------------- Summary of calculation was written in "phonopy.yaml". -------------------------[time 2026-01-08 09:04:54]------------------------- _ ___ _ __ __| | / _ \ '_ \ / _` | | __/ | | | (_| | \___|_| |_|\__,_| ---------------------------- ------ calculate fc3 ------- ---------------------------- _ _____ _ __ | |__ ___ _ __ ___|___ / _ __ _ _ | '_ \| '_ \ / _ \| '_ \ / _ \ |_ \| '_ \| | | | | |_) | | | | (_) | | | | (_) |__) | |_) | |_| | | .__/|_| |_|\___/|_| |_|\___/____/| .__/ \__, | |_| |_| |___/ 3.23.0 -------------------------[time 2026-01-08 09:04:54]------------------------- Compiled with OpenMP support (max 128 threads). Running in phono3py.load mode. Python version 3.14.2 Spglib version 2.6.1 ----------------------------- General settings ----------------------------- Run mode: force constants HDF5 data compression filter: gzip Crystal structure was read from "phono3py_mlp_eval_fc3_disp.yaml.xz". Supercell (dim): [1 2 2] Primitive matrix: [1. 0. 0.] [0. 1. 0.] [0. 0. 1.] Spacegroup: Pnma (62) ------------------------------ primitive cell ------------------------------ Lattice vectors: a 16.273662680000001 0.000000000000000 0.000000000000000 b 0.000000000000000 6.455985670000000 0.000000000000000 c 0.000000000000000 0.000000000000000 7.014884420000001 Atomic positions (fractional): 1 Ba 0.16397631587546 0.25000000000000 0.10510578895567 137.327 2 Ba 0.83602368412454 0.75000000000000 0.89489421104433 137.327 3 Ba 0.33602368412454 0.75000000000000 0.60510578895567 137.327 4 Ba 0.66397631587546 0.25000000000000 0.39489421104433 137.327 5 Te 0.24826279527944 0.25000000000000 0.60229132537694 127.600 6 Te 0.75173720472056 0.75000000000000 0.39770867462306 127.600 7 Te 0.25173720472056 0.75000000000000 0.10229132537694 127.600 8 Te 0.74826279527944 0.25000000000000 0.89770867462306 127.600 9 Te 0.06291715546404 0.75000000000000 0.94547319540713 127.600 10 Te 0.93708284453596 0.25000000000000 0.05452680459287 127.600 11 Te 0.43708284453596 0.25000000000000 0.44547319540713 127.600 12 Te 0.56291715546404 0.75000000000000 0.55452680459287 127.600 13 P 0.37621530544879 0.25000000000000 0.12115365487720 30.974 14 P 0.62378469455121 0.75000000000000 0.87884634512280 30.974 15 P 0.12378469455121 0.75000000000000 0.62115365487720 30.974 16 P 0.87621530544879 0.25000000000000 0.37884634512280 30.974 17 P 0.06598507406295 0.00936685868297 0.46279366429019 30.974 18 P 0.93401492593705 0.50936685868297 0.53720633570981 30.974 19 P 0.43401492593705 0.99063314131703 0.96279366429019 30.974 20 P 0.56598507406295 0.49063314131703 0.03720633570980 30.974 21 P 0.93401492593705 0.99063314131703 0.53720633570981 30.974 22 P 0.06598507406295 0.49063314131703 0.46279366429019 30.974 23 P 0.56598507406295 0.00936685868297 0.03720633570980 30.974 24 P 0.43401492593705 0.50936685868297 0.96279366429019 30.974 25 P 0.09396490053319 0.25000000000000 0.67659858224987 30.974 26 P 0.90603509946681 0.75000000000000 0.32340141775013 30.974 27 P 0.40603509946681 0.75000000000000 0.17659858224987 30.974 28 P 0.59396490053319 0.25000000000000 0.82340141775013 30.974 -------------------------------- supercell --------------------------------- Lattice vectors: a 16.273662680000001 0.000000000000000 0.000000000000000 b 0.000000000000000 12.911971339999999 0.000000000000000 c 0.000000000000000 0.000000000000000 14.029768840000003 Atomic positions (fractional): 1 Ba 0.16397631587546 0.12500000000000 0.05255289447784 137.327 > 1 2 Ba 0.16397631587546 0.62500000000000 0.05255289447784 137.327 > 1 3 Ba 0.16397631587546 0.12500000000000 0.55255289447784 137.327 > 1 4 Ba 0.16397631587546 0.62500000000000 0.55255289447784 137.327 > 1 5 Ba 0.83602368412454 0.37500000000000 0.44744710552216 137.327 > 5 6 Ba 0.83602368412454 0.87500000000000 0.44744710552216 137.327 > 5 7 Ba 0.83602368412454 0.37500000000000 0.94744710552216 137.327 > 5 8 Ba 0.83602368412454 0.87500000000000 0.94744710552216 137.327 > 5 9 Ba 0.33602368412454 0.37500000000000 0.30255289447784 137.327 > 9 10 Ba 0.33602368412454 0.87500000000000 0.30255289447784 137.327 > 9 11 Ba 0.33602368412454 0.37500000000000 0.80255289447784 137.327 > 9 12 Ba 0.33602368412454 0.87500000000000 0.80255289447784 137.327 > 9 13 Ba 0.66397631587546 0.12500000000000 0.19744710552216 137.327 > 13 14 Ba 0.66397631587546 0.62500000000000 0.19744710552216 137.327 > 13 15 Ba 0.66397631587546 0.12500000000000 0.69744710552216 137.327 > 13 16 Ba 0.66397631587546 0.62500000000000 0.69744710552216 137.327 > 13 17 Te 0.24826279527944 0.12500000000000 0.30114566268847 127.600 > 17 18 Te 0.24826279527944 0.62500000000000 0.30114566268847 127.600 > 17 19 Te 0.24826279527944 0.12500000000000 0.80114566268847 127.600 > 17 20 Te 0.24826279527944 0.62500000000000 0.80114566268847 127.600 > 17 21 Te 0.75173720472056 0.37500000000000 0.19885433731153 127.600 > 21 22 Te 0.75173720472056 0.87500000000000 0.19885433731153 127.600 > 21 23 Te 0.75173720472056 0.37500000000000 0.69885433731153 127.600 > 21 24 Te 0.75173720472056 0.87500000000000 0.69885433731153 127.600 > 21 25 Te 0.25173720472056 0.37500000000000 0.05114566268847 127.600 > 25 26 Te 0.25173720472056 0.87500000000000 0.05114566268847 127.600 > 25 27 Te 0.25173720472056 0.37500000000000 0.55114566268847 127.600 > 25 28 Te 0.25173720472056 0.87500000000000 0.55114566268847 127.600 > 25 29 Te 0.74826279527944 0.12500000000000 0.44885433731153 127.600 > 29 30 Te 0.74826279527944 0.62500000000000 0.44885433731153 127.600 > 29 31 Te 0.74826279527944 0.12500000000000 0.94885433731153 127.600 > 29 32 Te 0.74826279527944 0.62500000000000 0.94885433731153 127.600 > 29 33 Te 0.06291715546404 0.37500000000000 0.47273659770357 127.600 > 33 34 Te 0.06291715546404 0.87500000000000 0.47273659770357 127.600 > 33 35 Te 0.06291715546404 0.37500000000000 0.97273659770357 127.600 > 33 36 Te 0.06291715546404 0.87500000000000 0.97273659770357 127.600 > 33 37 Te 0.93708284453596 0.12500000000000 0.02726340229643 127.600 > 37 38 Te 0.93708284453596 0.62500000000000 0.02726340229643 127.600 > 37 39 Te 0.93708284453596 0.12500000000000 0.52726340229643 127.600 > 37 40 Te 0.93708284453596 0.62500000000000 0.52726340229643 127.600 > 37 41 Te 0.43708284453596 0.12500000000000 0.22273659770357 127.600 > 41 42 Te 0.43708284453596 0.62500000000000 0.22273659770357 127.600 > 41 43 Te 0.43708284453596 0.12500000000000 0.72273659770357 127.600 > 41 44 Te 0.43708284453596 0.62500000000000 0.72273659770357 127.600 > 41 45 Te 0.56291715546404 0.37500000000000 0.27726340229643 127.600 > 45 46 Te 0.56291715546404 0.87500000000000 0.27726340229643 127.600 > 45 47 Te 0.56291715546404 0.37500000000000 0.77726340229643 127.600 > 45 48 Te 0.56291715546404 0.87500000000000 0.77726340229643 127.600 > 45 49 P 0.37621530544879 0.12500000000000 0.06057682743860 30.974 > 49 50 P 0.37621530544879 0.62500000000000 0.06057682743860 30.974 > 49 51 P 0.37621530544879 0.12500000000000 0.56057682743860 30.974 > 49 52 P 0.37621530544879 0.62500000000000 0.56057682743860 30.974 > 49 53 P 0.62378469455121 0.37500000000000 0.43942317256140 30.974 > 53 54 P 0.62378469455121 0.87500000000000 0.43942317256140 30.974 > 53 55 P 0.62378469455121 0.37500000000000 0.93942317256140 30.974 > 53 56 P 0.62378469455121 0.87500000000000 0.93942317256140 30.974 > 53 57 P 0.12378469455121 0.37500000000000 0.31057682743860 30.974 > 57 58 P 0.12378469455121 0.87500000000000 0.31057682743860 30.974 > 57 59 P 0.12378469455121 0.37500000000000 0.81057682743860 30.974 > 57 60 P 0.12378469455121 0.87500000000000 0.81057682743860 30.974 > 57 61 P 0.87621530544879 0.12500000000000 0.18942317256140 30.974 > 61 62 P 0.87621530544879 0.62500000000000 0.18942317256140 30.974 > 61 63 P 0.87621530544879 0.12500000000000 0.68942317256140 30.974 > 61 64 P 0.87621530544879 0.62500000000000 0.68942317256140 30.974 > 61 65 P 0.06598507406295 0.00468342934148 0.23139683214510 30.974 > 65 66 P 0.06598507406295 0.50468342934148 0.23139683214510 30.974 > 65 67 P 0.06598507406295 0.00468342934148 0.73139683214510 30.974 > 65 68 P 0.06598507406295 0.50468342934148 0.73139683214510 30.974 > 65 69 P 0.93401492593705 0.25468342934148 0.26860316785490 30.974 > 69 70 P 0.93401492593705 0.75468342934148 0.26860316785490 30.974 > 69 71 P 0.93401492593705 0.25468342934148 0.76860316785490 30.974 > 69 72 P 0.93401492593705 0.75468342934148 0.76860316785490 30.974 > 69 73 P 0.43401492593705 0.49531657065852 0.48139683214510 30.974 > 73 74 P 0.43401492593705 0.99531657065852 0.48139683214510 30.974 > 73 75 P 0.43401492593705 0.49531657065852 0.98139683214510 30.974 > 73 76 P 0.43401492593705 0.99531657065852 0.98139683214510 30.974 > 73 77 P 0.56598507406295 0.24531657065852 0.01860316785490 30.974 > 77 78 P 0.56598507406295 0.74531657065852 0.01860316785490 30.974 > 77 79 P 0.56598507406295 0.24531657065852 0.51860316785490 30.974 > 77 80 P 0.56598507406295 0.74531657065852 0.51860316785490 30.974 > 77 81 P 0.93401492593705 0.49531657065852 0.26860316785490 30.974 > 81 82 P 0.93401492593705 0.99531657065852 0.26860316785490 30.974 > 81 83 P 0.93401492593705 0.49531657065852 0.76860316785490 30.974 > 81 84 P 0.93401492593705 0.99531657065852 0.76860316785490 30.974 > 81 85 P 0.06598507406295 0.24531657065852 0.23139683214510 30.974 > 85 86 P 0.06598507406295 0.74531657065852 0.23139683214510 30.974 > 85 87 P 0.06598507406295 0.24531657065852 0.73139683214510 30.974 > 85 88 P 0.06598507406295 0.74531657065852 0.73139683214510 30.974 > 85 89 P 0.56598507406295 0.00468342934148 0.01860316785490 30.974 > 89 90 P 0.56598507406295 0.50468342934148 0.01860316785490 30.974 > 89 91 P 0.56598507406295 0.00468342934148 0.51860316785490 30.974 > 89 92 P 0.56598507406295 0.50468342934148 0.51860316785490 30.974 > 89 93 P 0.43401492593705 0.25468342934148 0.48139683214510 30.974 > 93 94 P 0.43401492593705 0.75468342934148 0.48139683214510 30.974 > 93 95 P 0.43401492593705 0.25468342934148 0.98139683214510 30.974 > 93 96 P 0.43401492593705 0.75468342934148 0.98139683214510 30.974 > 93 97 P 0.09396490053319 0.12500000000000 0.33829929112494 30.974 > 97 98 P 0.09396490053319 0.62500000000000 0.33829929112494 30.974 > 97 99 P 0.09396490053319 0.12500000000000 0.83829929112493 30.974 > 97 100 P 0.09396490053319 0.62500000000000 0.83829929112493 30.974 > 97 101 P 0.90603509946681 0.37500000000000 0.16170070887506 30.974 > 101 102 P 0.90603509946681 0.87500000000000 0.16170070887506 30.974 > 101 103 P 0.90603509946681 0.37500000000000 0.66170070887507 30.974 > 101 104 P 0.90603509946681 0.87500000000000 0.66170070887507 30.974 > 101 105 P 0.40603509946681 0.37500000000000 0.08829929112493 30.974 > 105 106 P 0.40603509946681 0.87500000000000 0.08829929112493 30.974 > 105 107 P 0.40603509946681 0.37500000000000 0.58829929112493 30.974 > 105 108 P 0.40603509946681 0.87500000000000 0.58829929112493 30.974 > 105 109 P 0.59396490053319 0.12500000000000 0.41170070887506 30.974 > 109 110 P 0.59396490053319 0.62500000000000 0.41170070887506 30.974 > 109 111 P 0.59396490053319 0.12500000000000 0.91170070887507 30.974 > 109 112 P 0.59396490053319 0.62500000000000 0.91170070887507 30.974 > 109 ---------------------------------------------------------------------------- NAC parameters were read from "phono3py_mlp_eval_fc3_disp.yaml.xz". --------------------------- Dielectric constant ---------------------------- 13.9912904 0.0000000 0.0000000 0.0000000 12.7181789 0.0000000 0.0000000 0.0000000 10.8853030 -------------------------- Born effective charges -------------------------- 1 Ba 3.2313076 0.0000000 -0.1360196 0.0000000 2.8998793 0.0000000 0.0676520 0.0000000 2.9337368 2 Ba 3.2313076 0.0000000 -0.1360196 0.0000000 2.8998793 0.0000000 0.0676520 0.0000000 2.9337368 3 Ba 3.2313076 0.0000000 0.1360196 0.0000000 2.8998793 0.0000000 -0.0676520 0.0000000 2.9337368 4 Ba 3.2313076 0.0000000 0.1360196 0.0000000 2.8998793 0.0000000 -0.0676520 0.0000000 2.9337368 5 Te 1.6408872 0.0000000 -1.1705984 0.0000000 -1.8765473 0.0000000 -1.2526738 0.0000000 -1.4608862 6 Te 1.6408872 0.0000000 -1.1705984 0.0000000 -1.8765473 0.0000000 -1.2526738 0.0000000 -1.4608862 7 Te 1.6408872 0.0000000 1.1705984 0.0000000 -1.8765473 0.0000000 1.2526738 0.0000000 -1.4608862 8 Te 1.6408872 0.0000000 1.1705984 0.0000000 -1.8765473 0.0000000 1.2526738 0.0000000 -1.4608862 9 Te -2.3794064 0.0000000 -1.4632197 0.0000000 -1.2649845 0.0000000 -0.7966872 0.0000000 -1.1669515 10 Te -2.3794064 0.0000000 -1.4632197 0.0000000 -1.2649845 0.0000000 -0.7966872 0.0000000 -1.1669515 11 Te -2.3794064 0.0000000 1.4632197 0.0000000 -1.2649845 0.0000000 0.7966872 0.0000000 -1.1669515 12 Te -2.3794064 0.0000000 1.4632197 0.0000000 -1.2649845 0.0000000 0.7966872 0.0000000 -1.1669515 13 P -0.4555524 0.0000000 -0.4106448 0.0000000 0.2126057 0.0000000 0.3174710 0.0000000 1.0300925 14 P -0.4555524 0.0000000 -0.4106448 0.0000000 0.2126057 0.0000000 0.3174710 0.0000000 1.0300925 15 P -0.4555524 0.0000000 0.4106448 0.0000000 0.2126057 0.0000000 -0.3174710 0.0000000 1.0300925 16 P -0.4555524 0.0000000 0.4106448 0.0000000 0.2126057 0.0000000 -0.3174710 0.0000000 1.0300925 17 P 0.1313543 0.2880237 0.5241603 0.4057599 -0.2355957 0.0145349 0.1954757 0.0995608 -0.6755281 18 P 0.1313543 -0.2880237 0.5241603 -0.4057599 -0.2355957 -0.0145349 0.1954757 -0.0995608 -0.6755281 19 P 0.1313543 0.2880237 -0.5241603 0.4057599 -0.2355957 -0.0145349 -0.1954757 -0.0995608 -0.6755281 20 P 0.1313543 -0.2880237 -0.5241603 -0.4057599 -0.2355957 0.0145349 -0.1954757 0.0995608 -0.6755281 21 P 0.1313543 0.2880237 0.5241603 0.4057599 -0.2355957 0.0145349 0.1954757 0.0995608 -0.6755281 22 P 0.1313543 -0.2880237 0.5241603 -0.4057599 -0.2355957 -0.0145349 0.1954757 -0.0995608 -0.6755281 23 P 0.1313543 0.2880237 -0.5241603 0.4057599 -0.2355957 -0.0145349 -0.1954757 -0.0995608 -0.6755281 24 P 0.1313543 -0.2880237 -0.5241603 -0.4057599 -0.2355957 0.0145349 -0.1954757 0.0995608 -0.6755281 25 P -2.2999446 0.0000000 -0.0633576 0.0000000 0.5002382 0.0000000 0.7466680 0.0000000 0.0150646 26 P -2.2999446 0.0000000 -0.0633576 0.0000000 0.5002382 0.0000000 0.7466680 0.0000000 0.0150646 27 P -2.2999446 0.0000000 0.0633576 0.0000000 0.5002382 0.0000000 -0.7466680 0.0000000 0.0150646 28 P -2.2999446 0.0000000 0.0633576 0.0000000 0.5002382 0.0000000 -0.7466680 0.0000000 0.0150646 ---------------------------------------------------------------------------- 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[ 17, 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[ 33, 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[ 65, x, x ] using numpy.linalg.pinv. Displacements (in Angstrom): [ 0.0100 0.0000 0.0000] [-0.0100 0.0000 0.0000] [ 0.0000 0.0100 0.0000] [ 0.0000 -0.0100 0.0000] [ 0.0000 0.0000 0.0100] [ 0.0000 0.0000 -0.0100] Computing fc3[ 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] Expanding fc3. Symmetrizing fc3 by traditional approach (N=3). Symmetrizing fc2 by traditional approach (N=3). Max drift of fc3: -0.00000002 (xxx) -0.00000002 (xxx) -0.00000002 (xxx) fc3 was written into "fc3.hdf5". Max drift of fc2: 0.00000001 (xz) 0.00000001 (xz) fc2 was written into "fc2.hdf5". --------------------------- Calculation settings --------------------------- Non-analytical term correction (NAC): True NAC unit conversion factor: 14.39965 BZ integration: Tetrahedron-method Temperatures: 0.0 300.0 Cutoff frequency: 0.01 Frequency conversion factor to THz: 15.63330 ----------- None of ph-ph interaction calculation was performed. ----------- Summary of calculation was written in "phono3py.yaml". -------------------------[time 2026-01-08 09:05:17]------------------------- _ ___ _ __ __| | / _ \ '_ \ / _` | | __/ | | | (_| | \___|_| |_|\__,_| ---------------------------- ------ calculate LTC ------- ---------------------------- _ _____ _ __ | |__ ___ _ __ ___|___ / _ __ _ _ | '_ \| '_ \ / _ \| '_ \ / _ \ |_ \| '_ \| | | | | |_) | | | | (_) | | | | (_) |__) | |_) | |_| | | .__/|_| |_|\___/|_| |_|\___/____/| .__/ \__, | |_| |_| |___/ 3.23.0 -------------------------[time 2026-01-08 09:05:17]------------------------- Compiled with OpenMP support (max 128 threads). Running in phono3py.load mode. Python version 3.14.2 Spglib version 2.6.1 ----------------------------- General settings ----------------------------- Run mode: conductivity-RTA HDF5 data compression filter: gzip Crystal structure was read from "phono3py.yaml". Supercell (dim): [1 2 2] Primitive matrix: [1. 0. 0.] [0. 1. 0.] [0. 0. 1.] Spacegroup: Pnma (62) ------------------------------ primitive cell ------------------------------ Lattice vectors: a 16.273662680000001 0.000000000000000 0.000000000000000 b 0.000000000000000 6.455985670000000 0.000000000000000 c 0.000000000000000 0.000000000000000 7.014884420000001 Atomic positions (fractional): 1 Ba 0.16397631587546 0.25000000000000 0.10510578895567 137.327 2 Ba 0.83602368412454 0.75000000000000 0.89489421104433 137.327 3 Ba 0.33602368412454 0.75000000000000 0.60510578895567 137.327 4 Ba 0.66397631587546 0.25000000000000 0.39489421104433 137.327 5 Te 0.24826279527944 0.25000000000000 0.60229132537694 127.600 6 Te 0.75173720472056 0.75000000000000 0.39770867462306 127.600 7 Te 0.25173720472056 0.75000000000000 0.10229132537694 127.600 8 Te 0.74826279527944 0.25000000000000 0.89770867462306 127.600 9 Te 0.06291715546404 0.75000000000000 0.94547319540713 127.600 10 Te 0.93708284453596 0.25000000000000 0.05452680459287 127.600 11 Te 0.43708284453596 0.25000000000000 0.44547319540713 127.600 12 Te 0.56291715546404 0.75000000000000 0.55452680459287 127.600 13 P 0.37621530544879 0.25000000000000 0.12115365487720 30.974 14 P 0.62378469455121 0.75000000000000 0.87884634512280 30.974 15 P 0.12378469455121 0.75000000000000 0.62115365487720 30.974 16 P 0.87621530544879 0.25000000000000 0.37884634512280 30.974 17 P 0.06598507406295 0.00936685868297 0.46279366429019 30.974 18 P 0.93401492593705 0.50936685868297 0.53720633570981 30.974 19 P 0.43401492593705 0.99063314131703 0.96279366429019 30.974 20 P 0.56598507406295 0.49063314131703 0.03720633570980 30.974 21 P 0.93401492593705 0.99063314131703 0.53720633570981 30.974 22 P 0.06598507406295 0.49063314131703 0.46279366429019 30.974 23 P 0.56598507406295 0.00936685868297 0.03720633570980 30.974 24 P 0.43401492593705 0.50936685868297 0.96279366429019 30.974 25 P 0.09396490053319 0.25000000000000 0.67659858224987 30.974 26 P 0.90603509946681 0.75000000000000 0.32340141775013 30.974 27 P 0.40603509946681 0.75000000000000 0.17659858224987 30.974 28 P 0.59396490053319 0.25000000000000 0.82340141775013 30.974 -------------------------------- supercell --------------------------------- Lattice vectors: a 16.273662680000001 0.000000000000000 0.000000000000000 b 0.000000000000000 12.911971339999999 0.000000000000000 c 0.000000000000000 0.000000000000000 14.029768840000003 Atomic positions (fractional): 1 Ba 0.16397631587546 0.12500000000000 0.05255289447784 137.327 > 1 2 Ba 0.16397631587546 0.62500000000000 0.05255289447784 137.327 > 1 3 Ba 0.16397631587546 0.12500000000000 0.55255289447784 137.327 > 1 4 Ba 0.16397631587546 0.62500000000000 0.55255289447784 137.327 > 1 5 Ba 0.83602368412454 0.37500000000000 0.44744710552216 137.327 > 5 6 Ba 0.83602368412454 0.87500000000000 0.44744710552216 137.327 > 5 7 Ba 0.83602368412454 0.37500000000000 0.94744710552216 137.327 > 5 8 Ba 0.83602368412454 0.87500000000000 0.94744710552216 137.327 > 5 9 Ba 0.33602368412454 0.37500000000000 0.30255289447784 137.327 > 9 10 Ba 0.33602368412454 0.87500000000000 0.30255289447784 137.327 > 9 11 Ba 0.33602368412454 0.37500000000000 0.80255289447784 137.327 > 9 12 Ba 0.33602368412454 0.87500000000000 0.80255289447784 137.327 > 9 13 Ba 0.66397631587546 0.12500000000000 0.19744710552216 137.327 > 13 14 Ba 0.66397631587546 0.62500000000000 0.19744710552216 137.327 > 13 15 Ba 0.66397631587546 0.12500000000000 0.69744710552216 137.327 > 13 16 Ba 0.66397631587546 0.62500000000000 0.69744710552216 137.327 > 13 17 Te 0.24826279527944 0.12500000000000 0.30114566268847 127.600 > 17 18 Te 0.24826279527944 0.62500000000000 0.30114566268847 127.600 > 17 19 Te 0.24826279527944 0.12500000000000 0.80114566268847 127.600 > 17 20 Te 0.24826279527944 0.62500000000000 0.80114566268847 127.600 > 17 21 Te 0.75173720472056 0.37500000000000 0.19885433731153 127.600 > 21 22 Te 0.75173720472056 0.87500000000000 0.19885433731153 127.600 > 21 23 Te 0.75173720472056 0.37500000000000 0.69885433731153 127.600 > 21 24 Te 0.75173720472056 0.87500000000000 0.69885433731153 127.600 > 21 25 Te 0.25173720472056 0.37500000000000 0.05114566268847 127.600 > 25 26 Te 0.25173720472056 0.87500000000000 0.05114566268847 127.600 > 25 27 Te 0.25173720472056 0.37500000000000 0.55114566268847 127.600 > 25 28 Te 0.25173720472056 0.87500000000000 0.55114566268847 127.600 > 25 29 Te 0.74826279527944 0.12500000000000 0.44885433731153 127.600 > 29 30 Te 0.74826279527944 0.62500000000000 0.44885433731153 127.600 > 29 31 Te 0.74826279527944 0.12500000000000 0.94885433731153 127.600 > 29 32 Te 0.74826279527944 0.62500000000000 0.94885433731153 127.600 > 29 33 Te 0.06291715546404 0.37500000000000 0.47273659770357 127.600 > 33 34 Te 0.06291715546404 0.87500000000000 0.47273659770357 127.600 > 33 35 Te 0.06291715546404 0.37500000000000 0.97273659770357 127.600 > 33 36 Te 0.06291715546404 0.87500000000000 0.97273659770357 127.600 > 33 37 Te 0.93708284453596 0.12500000000000 0.02726340229643 127.600 > 37 38 Te 0.93708284453596 0.62500000000000 0.02726340229643 127.600 > 37 39 Te 0.93708284453596 0.12500000000000 0.52726340229643 127.600 > 37 40 Te 0.93708284453596 0.62500000000000 0.52726340229643 127.600 > 37 41 Te 0.43708284453596 0.12500000000000 0.22273659770357 127.600 > 41 42 Te 0.43708284453596 0.62500000000000 0.22273659770357 127.600 > 41 43 Te 0.43708284453596 0.12500000000000 0.72273659770357 127.600 > 41 44 Te 0.43708284453596 0.62500000000000 0.72273659770357 127.600 > 41 45 Te 0.56291715546404 0.37500000000000 0.27726340229643 127.600 > 45 46 Te 0.56291715546404 0.87500000000000 0.27726340229643 127.600 > 45 47 Te 0.56291715546404 0.37500000000000 0.77726340229643 127.600 > 45 48 Te 0.56291715546404 0.87500000000000 0.77726340229643 127.600 > 45 49 P 0.37621530544879 0.12500000000000 0.06057682743860 30.974 > 49 50 P 0.37621530544879 0.62500000000000 0.06057682743860 30.974 > 49 51 P 0.37621530544879 0.12500000000000 0.56057682743860 30.974 > 49 52 P 0.37621530544879 0.62500000000000 0.56057682743860 30.974 > 49 53 P 0.62378469455121 0.37500000000000 0.43942317256140 30.974 > 53 54 P 0.62378469455121 0.87500000000000 0.43942317256140 30.974 > 53 55 P 0.62378469455121 0.37500000000000 0.93942317256140 30.974 > 53 56 P 0.62378469455121 0.87500000000000 0.93942317256140 30.974 > 53 57 P 0.12378469455121 0.37500000000000 0.31057682743860 30.974 > 57 58 P 0.12378469455121 0.87500000000000 0.31057682743860 30.974 > 57 59 P 0.12378469455121 0.37500000000000 0.81057682743860 30.974 > 57 60 P 0.12378469455121 0.87500000000000 0.81057682743860 30.974 > 57 61 P 0.87621530544879 0.12500000000000 0.18942317256140 30.974 > 61 62 P 0.87621530544879 0.62500000000000 0.18942317256140 30.974 > 61 63 P 0.87621530544879 0.12500000000000 0.68942317256140 30.974 > 61 64 P 0.87621530544879 0.62500000000000 0.68942317256140 30.974 > 61 65 P 0.06598507406295 0.00468342934148 0.23139683214510 30.974 > 65 66 P 0.06598507406295 0.50468342934148 0.23139683214510 30.974 > 65 67 P 0.06598507406295 0.00468342934148 0.73139683214510 30.974 > 65 68 P 0.06598507406295 0.50468342934148 0.73139683214510 30.974 > 65 69 P 0.93401492593705 0.25468342934148 0.26860316785490 30.974 > 69 70 P 0.93401492593705 0.75468342934148 0.26860316785490 30.974 > 69 71 P 0.93401492593705 0.25468342934148 0.76860316785490 30.974 > 69 72 P 0.93401492593705 0.75468342934148 0.76860316785490 30.974 > 69 73 P 0.43401492593705 0.49531657065852 0.48139683214510 30.974 > 73 74 P 0.43401492593705 0.99531657065852 0.48139683214510 30.974 > 73 75 P 0.43401492593705 0.49531657065852 0.98139683214510 30.974 > 73 76 P 0.43401492593705 0.99531657065852 0.98139683214510 30.974 > 73 77 P 0.56598507406295 0.24531657065852 0.01860316785490 30.974 > 77 78 P 0.56598507406295 0.74531657065852 0.01860316785490 30.974 > 77 79 P 0.56598507406295 0.24531657065852 0.51860316785490 30.974 > 77 80 P 0.56598507406295 0.74531657065852 0.51860316785490 30.974 > 77 81 P 0.93401492593705 0.49531657065852 0.26860316785490 30.974 > 81 82 P 0.93401492593705 0.99531657065852 0.26860316785490 30.974 > 81 83 P 0.93401492593705 0.49531657065852 0.76860316785490 30.974 > 81 84 P 0.93401492593705 0.99531657065852 0.76860316785490 30.974 > 81 85 P 0.06598507406295 0.24531657065852 0.23139683214510 30.974 > 85 86 P 0.06598507406295 0.74531657065852 0.23139683214510 30.974 > 85 87 P 0.06598507406295 0.24531657065852 0.73139683214510 30.974 > 85 88 P 0.06598507406295 0.74531657065852 0.73139683214510 30.974 > 85 89 P 0.56598507406295 0.00468342934148 0.01860316785490 30.974 > 89 90 P 0.56598507406295 0.50468342934148 0.01860316785490 30.974 > 89 91 P 0.56598507406295 0.00468342934148 0.51860316785490 30.974 > 89 92 P 0.56598507406295 0.50468342934148 0.51860316785490 30.974 > 89 93 P 0.43401492593705 0.25468342934148 0.48139683214510 30.974 > 93 94 P 0.43401492593705 0.75468342934148 0.48139683214510 30.974 > 93 95 P 0.43401492593705 0.25468342934148 0.98139683214510 30.974 > 93 96 P 0.43401492593705 0.75468342934148 0.98139683214510 30.974 > 93 97 P 0.09396490053319 0.12500000000000 0.33829929112494 30.974 > 97 98 P 0.09396490053319 0.62500000000000 0.33829929112494 30.974 > 97 99 P 0.09396490053319 0.12500000000000 0.83829929112493 30.974 > 97 100 P 0.09396490053319 0.62500000000000 0.83829929112493 30.974 > 97 101 P 0.90603509946681 0.37500000000000 0.16170070887506 30.974 > 101 102 P 0.90603509946681 0.87500000000000 0.16170070887506 30.974 > 101 103 P 0.90603509946681 0.37500000000000 0.66170070887507 30.974 > 101 104 P 0.90603509946681 0.87500000000000 0.66170070887507 30.974 > 101 105 P 0.40603509946681 0.37500000000000 0.08829929112493 30.974 > 105 106 P 0.40603509946681 0.87500000000000 0.08829929112493 30.974 > 105 107 P 0.40603509946681 0.37500000000000 0.58829929112493 30.974 > 105 108 P 0.40603509946681 0.87500000000000 0.58829929112493 30.974 > 105 109 P 0.59396490053319 0.12500000000000 0.41170070887506 30.974 > 109 110 P 0.59396490053319 0.62500000000000 0.41170070887506 30.974 > 109 111 P 0.59396490053319 0.12500000000000 0.91170070887507 30.974 > 109 112 P 0.59396490053319 0.62500000000000 0.91170070887507 30.974 > 109 ---------------------------------------------------------------------------- NAC parameters were read from "phono3py.yaml". --------------------------- Dielectric constant ---------------------------- 13.9912904 0.0000000 0.0000000 0.0000000 12.7181789 0.0000000 0.0000000 0.0000000 10.8853030 -------------------------- Born effective charges -------------------------- 1 Ba 3.2313076 0.0000000 -0.1360196 0.0000000 2.8998793 0.0000000 0.0676520 0.0000000 2.9337368 2 Ba 3.2313076 0.0000000 -0.1360196 0.0000000 2.8998793 0.0000000 0.0676520 0.0000000 2.9337368 3 Ba 3.2313076 0.0000000 0.1360196 0.0000000 2.8998793 0.0000000 -0.0676520 0.0000000 2.9337368 4 Ba 3.2313076 0.0000000 0.1360196 0.0000000 2.8998793 0.0000000 -0.0676520 0.0000000 2.9337368 5 Te 1.6408872 0.0000000 -1.1705984 0.0000000 -1.8765473 0.0000000 -1.2526738 0.0000000 -1.4608862 6 Te 1.6408872 0.0000000 -1.1705984 0.0000000 -1.8765473 0.0000000 -1.2526738 0.0000000 -1.4608862 7 Te 1.6408872 0.0000000 1.1705984 0.0000000 -1.8765473 0.0000000 1.2526738 0.0000000 -1.4608862 8 Te 1.6408872 0.0000000 1.1705984 0.0000000 -1.8765473 0.0000000 1.2526738 0.0000000 -1.4608862 9 Te -2.3794064 0.0000000 -1.4632197 0.0000000 -1.2649845 0.0000000 -0.7966872 0.0000000 -1.1669515 10 Te -2.3794064 0.0000000 -1.4632197 0.0000000 -1.2649845 0.0000000 -0.7966872 0.0000000 -1.1669515 11 Te -2.3794064 0.0000000 1.4632197 0.0000000 -1.2649845 0.0000000 0.7966872 0.0000000 -1.1669515 12 Te -2.3794064 0.0000000 1.4632197 0.0000000 -1.2649845 0.0000000 0.7966872 0.0000000 -1.1669515 13 P -0.4555524 0.0000000 -0.4106448 0.0000000 0.2126057 0.0000000 0.3174710 0.0000000 1.0300925 14 P -0.4555524 0.0000000 -0.4106448 0.0000000 0.2126057 0.0000000 0.3174710 0.0000000 1.0300925 15 P -0.4555524 0.0000000 0.4106448 0.0000000 0.2126057 0.0000000 -0.3174710 0.0000000 1.0300925 16 P -0.4555524 0.0000000 0.4106448 0.0000000 0.2126057 0.0000000 -0.3174710 0.0000000 1.0300925 17 P 0.1313543 0.2880237 0.5241603 0.4057599 -0.2355957 0.0145349 0.1954757 0.0995608 -0.6755281 18 P 0.1313543 -0.2880237 0.5241603 -0.4057599 -0.2355957 -0.0145349 0.1954757 -0.0995608 -0.6755281 19 P 0.1313543 0.2880237 -0.5241603 0.4057599 -0.2355957 -0.0145349 -0.1954757 -0.0995608 -0.6755281 20 P 0.1313543 -0.2880237 -0.5241603 -0.4057599 -0.2355957 0.0145349 -0.1954757 0.0995608 -0.6755281 21 P 0.1313543 0.2880237 0.5241603 0.4057599 -0.2355957 0.0145349 0.1954757 0.0995608 -0.6755281 22 P 0.1313543 -0.2880237 0.5241603 -0.4057599 -0.2355957 -0.0145349 0.1954757 -0.0995608 -0.6755281 23 P 0.1313543 0.2880237 -0.5241603 0.4057599 -0.2355957 -0.0145349 -0.1954757 -0.0995608 -0.6755281 24 P 0.1313543 -0.2880237 -0.5241603 -0.4057599 -0.2355957 0.0145349 -0.1954757 0.0995608 -0.6755281 25 P -2.2999446 0.0000000 -0.0633576 0.0000000 0.5002382 0.0000000 0.7466680 0.0000000 0.0150646 26 P -2.2999446 0.0000000 -0.0633576 0.0000000 0.5002382 0.0000000 0.7466680 0.0000000 0.0150646 27 P -2.2999446 0.0000000 0.0633576 0.0000000 0.5002382 0.0000000 -0.7466680 0.0000000 0.0150646 28 P -2.2999446 0.0000000 0.0633576 0.0000000 0.5002382 0.0000000 -0.7466680 0.0000000 0.0150646 ---------------------------------------------------------------------------- fc3 was read from "fc3.hdf5". fc2 was read from "fc2.hdf5". ----------------------------- Force constants ------------------------------ Max drift of fc3: -0.00000002 (xxx) -0.00000002 (xxx) -0.00000002 (xxx) Max drift of fc2: 0.00000000 (xx) 0.00000000 (xx) --------------------------- Calculation settings --------------------------- Non-analytical term correction (NAC): True NAC unit conversion factor: 14.39965 BZ integration: Tetrahedron-method Temperature: 0.0 10.0 20.0 30.0 40.0 ... 1000.0 Cutoff frequency: 0.01 Frequency conversion factor to THz: 15.63330 Length for sampling mesh generation: 50.00 Generating grid system ... [ 3 8 7 ] fc3-r2q-transformation over three atoms: True --------------------------- Phonon calculations ---------------------------- Use NAC by Gonze et al. (no real space sum in current implementation) PRB 50, 13035(R) (1994), PRB 55, 10355 (1997) G-cutoff distance: 0.46, Number of G-points: 309, Lambda: 0.17 Running harmonic phonon calculations... -------------------- Lattice thermal conductivity (RTA) -------------------- ======================= Grid point 0 (1/40) ======================= q-point: ( 0.00 0.00 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 6.24e-05 6.24e-05 6.24e-05 6.24e-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 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 40 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| -0.000 ( 0.000 0.000 0.000) 0.000 -0.000 ( 0.000 0.000 0.000) 0.000 0.000 ( 0.000 0.000 0.000) 0.000 0.782 ( 0.000 0.000 0.000) 0.000 1.115 ( 0.000 0.000 0.000) 0.000 1.192 ( 0.000 0.000 0.000) 0.000 1.346 ( 0.000 0.000 0.000) 0.000 1.461 ( 0.000 0.000 0.000) 0.000 1.507 ( 0.000 0.000 0.000) 0.000 1.508 ( 0.000 0.000 0.000) 0.000 1.540 ( 0.000 0.000 0.000) 0.000 1.734 ( 0.000 0.000 0.000) 0.000 1.943 ( 0.000 0.000 0.000) 0.000 1.944 ( 0.000 0.000 0.000) 0.000 1.960 ( 0.000 0.000 0.000) 0.000 1.993 ( 0.000 0.000 0.000) 0.000 2.004 ( 0.000 0.000 0.000) 0.000 2.006 ( 0.000 0.000 0.000) 0.000 2.014 ( 0.000 0.000 0.000) 0.000 2.126 ( 0.000 0.000 0.000) 0.000 2.133 ( 0.000 0.000 0.000) 0.000 2.143 ( 0.000 0.000 0.000) 0.000 2.225 ( 0.000 0.000 0.000) 0.000 2.280 ( 0.000 0.000 0.000) 0.000 2.305 ( 0.000 0.000 0.000) 0.000 2.339 ( 0.000 0.000 0.000) 0.000 2.466 ( 0.000 0.000 0.000) 0.000 2.471 ( 0.000 0.000 0.000) 0.000 2.547 ( 0.000 0.000 0.000) 0.000 2.556 ( 0.000 0.000 0.000) 0.000 2.631 ( 0.000 0.000 0.000) 0.000 2.775 ( 0.000 0.000 0.000) 0.000 3.017 ( 0.000 0.000 0.000) 0.000 3.140 ( 0.000 0.000 0.000) 0.000 3.160 ( 0.000 0.000 0.000) 0.000 3.219 ( 0.000 0.000 0.000) 0.000 3.224 ( 0.000 0.000 0.000) 0.000 3.278 ( 0.000 0.000 0.000) 0.000 3.578 ( 0.000 0.000 0.000) 0.000 3.603 ( 0.000 0.000 0.000) 0.000 3.651 ( 0.000 0.000 0.000) 0.000 3.669 ( 0.000 0.000 0.000) 0.000 4.455 ( 0.000 0.000 0.000) 0.000 4.492 ( 0.000 0.000 0.000) 0.000 4.740 ( 0.000 0.000 0.000) 0.000 4.766 ( 0.000 0.000 0.000) 0.000 5.018 ( 0.000 0.000 0.000) 0.000 5.097 ( 0.000 0.000 0.000) 0.000 5.653 ( 0.000 0.000 0.000) 0.000 5.674 ( 0.000 0.000 0.000) 0.000 6.235 ( 0.000 0.000 0.000) 0.000 6.266 ( 0.000 0.000 0.000) 0.000 6.750 ( 0.000 0.000 0.000) 0.000 6.766 ( 0.000 0.000 0.000) 0.000 7.311 ( 0.000 0.000 0.000) 0.000 7.354 ( 0.000 0.000 0.000) 0.000 7.564 ( 0.000 0.000 0.000) 0.000 7.612 ( 0.000 0.000 0.000) 0.000 8.411 ( 0.000 0.000 0.000) 0.000 8.419 ( 0.000 0.000 0.000) 0.000 9.074 ( 0.000 0.000 0.000) 0.000 9.111 ( 0.000 0.000 0.000) 0.000 9.195 ( 0.000 0.000 0.000) 0.000 9.209 ( 0.000 0.000 0.000) 0.000 12.299 ( 0.000 0.000 0.000) 0.000 12.301 ( 0.000 0.000 0.000) 0.000 12.498 ( 0.000 0.000 0.000) 0.000 12.505 ( 0.000 0.000 0.000) 0.000 12.654 ( 0.000 0.000 0.000) 0.000 12.659 ( 0.000 0.000 0.000) 0.000 12.662 ( 0.000 0.000 0.000) 0.000 12.669 ( 0.000 0.000 0.000) 0.000 12.733 ( 0.000 0.000 0.000) 0.000 12.744 ( 0.000 0.000 0.000) 0.000 12.832 ( 0.000 0.000 0.000) 0.000 12.834 ( 0.000 0.000 0.000) 0.000 13.391 ( 0.000 0.000 0.000) 0.000 13.429 ( 0.000 0.000 0.000) 0.000 13.536 ( 0.000 0.000 0.000) 0.000 13.552 ( 0.000 0.000 0.000) 0.000 14.191 ( 0.000 0.000 0.000) 0.000 14.257 ( 0.000 0.000 0.000) 0.000 14.478 ( 0.000 0.000 0.000) 0.000 14.634 ( 0.000 0.000 0.000) 0.000 ======================= Grid point 1 (2/40) ======================= q-point: ( 0.33 0.00 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 6.24e-05 6.24e-05 6.24e-05 6.24e-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 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 40 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.286 ( 14.233 0.000 0.000) 14.233 0.461 ( 21.946 0.000 0.000) 21.946 0.542 ( 1.068 0.000 0.000) 1.068 0.692 ( 15.553 0.000 0.000) 15.553 0.881 ( -18.325 0.000 0.000) 18.325 1.231 ( -22.767 0.000 0.000) 22.767 1.359 ( 3.243 0.000 0.000) 3.243 1.378 ( 12.729 0.000 0.000) 12.729 1.458 ( -5.682 0.000 0.000) 5.682 1.599 ( -2.272 0.000 0.000) 2.272 1.678 ( 9.818 0.000 0.000) 9.818 1.728 ( 2.007 0.000 0.000) 2.007 1.782 ( 1.148 0.000 0.000) 1.148 1.917 ( -2.955 0.000 0.000) 2.955 1.934 ( -1.455 0.000 0.000) 1.455 1.959 ( -3.031 0.000 0.000) 3.031 1.966 ( -2.204 0.000 0.000) 2.204 1.982 ( -5.580 0.000 0.000) 5.580 2.041 ( -5.018 0.000 0.000) 5.018 2.066 ( -3.898 0.000 0.000) 3.898 2.134 ( 5.512 0.000 0.000) 5.512 2.163 ( 2.469 0.000 0.000) 2.469 2.207 ( -1.641 0.000 0.000) 1.641 2.234 ( -4.894 0.000 0.000) 4.894 2.405 ( 5.137 0.000 0.000) 5.137 2.474 ( 2.452 0.000 0.000) 2.452 2.493 ( -3.294 0.000 0.000) 3.294 2.502 ( 0.698 0.000 0.000) 0.698 2.611 ( 3.999 0.000 0.000) 3.999 2.648 ( 0.805 0.000 0.000) 0.805 2.709 ( 7.789 0.000 0.000) 7.789 2.873 ( -6.989 0.000 0.000) 6.989 3.099 ( 3.656 0.000 0.000) 3.656 3.148 ( -1.269 0.000 0.000) 1.269 3.156 ( 1.411 0.000 0.000) 1.411 3.190 ( -1.696 0.000 0.000) 1.696 3.247 ( 1.194 0.000 0.000) 1.194 3.269 ( -0.846 0.000 0.000) 0.846 3.607 ( 0.226 0.000 0.000) 0.226 3.607 ( 0.175 0.000 0.000) 0.175 3.654 ( 0.343 0.000 0.000) 0.343 3.663 ( -0.442 0.000 0.000) 0.442 4.477 ( 0.778 0.000 0.000) 0.778 4.490 ( -0.315 0.000 0.000) 0.315 4.747 ( 0.596 0.000 0.000) 0.596 4.760 ( -0.565 0.000 0.000) 0.565 5.033 ( 1.423 0.000 0.000) 1.423 5.072 ( -2.053 0.000 0.000) 2.053 5.658 ( 0.455 0.000 0.000) 0.455 5.669 ( -0.458 0.000 0.000) 0.458 6.263 ( 0.136 0.000 0.000) 0.136 6.266 ( -0.062 0.000 0.000) 0.062 6.754 ( 0.359 0.000 0.000) 0.359 6.762 ( -0.350 0.000 0.000) 0.350 7.299 ( -0.602 0.000 0.000) 0.602 7.312 ( -2.113 0.000 0.000) 2.113 7.644 ( 5.477 0.000 0.000) 5.477 7.736 ( -3.124 0.000 0.000) 3.124 8.413 ( 0.229 0.000 0.000) 0.229 8.417 ( -0.122 0.000 0.000) 0.122 9.080 ( 0.635 0.000 0.000) 0.635 9.099 ( -1.008 0.000 0.000) 1.008 9.213 ( 0.231 0.000 0.000) 0.231 9.213 ( 0.217 0.000 0.000) 0.217 12.299 ( 0.049 0.000 0.000) 0.049 12.300 ( -0.058 0.000 0.000) 0.058 12.499 ( 0.160 0.000 0.000) 0.160 12.503 ( -0.150 0.000 0.000) 0.150 12.656 ( 0.066 0.000 0.000) 0.066 12.658 ( -0.091 0.000 0.000) 0.091 12.664 ( 0.161 0.000 0.000) 0.161 12.667 ( -0.162 0.000 0.000) 0.162 12.736 ( 0.263 0.000 0.000) 0.263 12.741 ( -0.214 0.000 0.000) 0.214 12.832 ( 0.061 0.000 0.000) 0.061 12.834 ( -0.064 0.000 0.000) 0.064 13.401 ( 0.844 0.000 0.000) 0.844 13.420 ( -0.814 0.000 0.000) 0.814 13.540 ( 0.360 0.000 0.000) 0.360 13.548 ( -0.358 0.000 0.000) 0.358 14.207 ( 1.550 0.000 0.000) 1.550 14.249 ( -2.243 0.000 0.000) 2.243 14.524 ( 3.701 0.000 0.000) 3.701 14.599 ( -3.107 0.000 0.000) 3.107 ======================= Grid point 3 (3/40) ======================= q-point: ( 0.00 0.12 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 6.24e-05 6.24e-05 6.24e-05 6.24e-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 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 32 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.368 ( 0.000 19.054 0.000) 19.054 0.402 ( 0.000 21.571 0.000) 21.571 0.811 ( 0.000 34.624 0.000) 34.624 0.856 ( 0.000 7.585 0.000) 7.585 1.226 ( 0.000 3.566 0.000) 3.566 1.270 ( 0.000 10.758 0.000) 10.758 1.294 ( 0.000 -0.957 0.000) 0.957 1.516 ( 0.000 2.031 0.000) 2.031 1.553 ( 0.000 5.964 0.000) 5.964 1.611 ( 0.000 6.347 0.000) 6.347 1.691 ( 0.000 10.861 0.000) 10.861 1.795 ( 0.000 -1.396 0.000) 1.396 1.887 ( 0.000 -5.252 0.000) 5.252 1.914 ( 0.000 -2.614 0.000) 2.614 1.961 ( 0.000 2.895 0.000) 2.895 1.985 ( 0.000 -1.958 0.000) 1.958 1.991 ( 0.000 -0.980 0.000) 0.980 2.016 ( 0.000 0.265 0.000) 0.265 2.064 ( 0.000 4.418 0.000) 4.418 2.158 ( 0.000 1.413 0.000) 1.413 2.177 ( 0.000 4.425 0.000) 4.425 2.284 ( 0.000 0.310 0.000) 0.310 2.321 ( 0.000 1.821 0.000) 1.821 2.329 ( 0.000 1.526 0.000) 1.526 2.410 ( 0.000 1.270 0.000) 1.270 2.465 ( 0.000 14.030 0.000) 14.030 2.476 ( 0.000 0.777 0.000) 0.777 2.477 ( 0.000 17.046 0.000) 17.046 2.531 ( 0.000 -1.175 0.000) 1.175 2.548 ( 0.000 13.241 0.000) 13.241 2.609 ( 0.000 -0.566 0.000) 0.566 2.773 ( 0.000 -0.067 0.000) 0.067 2.989 ( 0.000 -2.302 0.000) 2.302 3.063 ( 0.000 -2.228 0.000) 2.228 3.177 ( 0.000 -5.100 0.000) 5.100 3.216 ( 0.000 2.123 0.000) 2.123 3.247 ( 0.000 -3.431 0.000) 3.431 3.411 ( 0.000 -0.726 0.000) 0.726 3.606 ( 0.000 3.654 0.000) 3.654 3.610 ( 0.000 2.739 0.000) 2.739 3.973 ( 0.000 28.616 0.000) 28.616 3.982 ( 0.000 29.897 0.000) 29.897 4.446 ( 0.000 -0.769 0.000) 0.769 4.478 ( 0.000 -1.228 0.000) 1.228 4.740 ( 0.000 -2.797 0.000) 2.797 4.759 ( 0.000 -2.239 0.000) 2.239 5.013 ( 0.000 -0.098 0.000) 0.098 5.068 ( 0.000 -2.179 0.000) 2.179 5.673 ( 0.000 1.332 0.000) 1.332 5.675 ( 0.000 0.016 0.000) 0.016 6.201 ( 0.000 -3.129 0.000) 3.129 6.232 ( 0.000 -3.180 0.000) 3.180 6.769 ( 0.000 1.391 0.000) 1.391 6.771 ( 0.000 0.050 0.000) 0.050 7.287 ( 0.000 -2.492 0.000) 2.492 7.340 ( 0.000 -1.545 0.000) 1.545 7.581 ( 0.000 1.860 0.000) 1.860 7.634 ( 0.000 2.390 0.000) 2.390 8.379 ( 0.000 -3.173 0.000) 3.173 8.399 ( 0.000 -2.043 0.000) 2.043 9.056 ( 0.000 -1.766 0.000) 1.766 9.094 ( 0.000 -1.678 0.000) 1.678 9.184 ( 0.000 -1.181 0.000) 1.181 9.195 ( 0.000 -1.402 0.000) 1.402 12.266 ( 0.000 -3.666 0.000) 3.666 12.268 ( 0.000 -3.687 0.000) 3.687 12.380 ( 0.000 -9.884 0.000) 9.884 12.390 ( 0.000 -9.592 0.000) 9.592 12.559 ( 0.000 -3.862 0.000) 3.862 12.567 ( 0.000 -3.485 0.000) 3.485 12.738 ( 0.000 2.266 0.000) 2.266 12.745 ( 0.000 2.736 0.000) 2.736 12.749 ( 0.000 -0.512 0.000) 0.512 12.759 ( 0.000 -0.404 0.000) 0.404 12.834 ( 0.000 0.296 0.000) 0.296 12.837 ( 0.000 -0.109 0.000) 0.109 13.383 ( 0.000 -0.914 0.000) 0.914 13.423 ( 0.000 -0.701 0.000) 0.701 13.516 ( 0.000 -2.309 0.000) 2.309 13.532 ( 0.000 -2.355 0.000) 2.355 14.102 ( 0.000 -8.444 0.000) 8.444 14.167 ( 0.000 -8.618 0.000) 8.618 14.384 ( 0.000 -9.218 0.000) 9.218 14.530 ( 0.000 -10.229 0.000) 10.229 ======================= Grid point 4 (4/40) ======================= q-point: ( 0.33 0.12 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 6.24e-05 6.24e-05 6.24e-05 6.24e-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 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 48 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.461 ( 8.277 14.762 0.000) 16.924 0.590 ( 10.037 9.400 0.000) 13.751 0.725 ( -2.523 11.191 0.000) 11.472 0.982 ( 13.505 25.233 0.000) 28.620 1.038 ( -16.356 8.212 0.000) 18.301 1.285 ( -14.705 6.829 0.000) 16.213 1.404 ( 12.435 2.834 0.000) 12.753 1.444 ( 5.364 6.588 0.000) 8.495 1.542 ( -4.763 7.776 0.000) 9.119 1.623 ( -0.748 5.142 0.000) 5.196 1.730 ( -2.543 0.942 0.000) 2.711 1.805 ( 1.885 0.206 0.000) 1.896 1.826 ( 5.455 7.721 0.000) 9.454 1.884 ( -3.030 -2.960 0.000) 4.236 1.903 ( -1.807 -4.367 0.000) 4.726 1.954 ( -0.240 2.076 0.000) 2.090 1.963 ( -2.786 -1.224 0.000) 3.043 1.994 ( -4.035 1.701 0.000) 4.379 2.056 ( -5.491 1.534 0.000) 5.701 2.070 ( -4.127 0.227 0.000) 4.133 2.173 ( 3.734 3.283 0.000) 4.972 2.251 ( -3.837 1.774 0.000) 4.227 2.373 ( 3.165 0.079 0.000) 3.166 2.418 ( -0.895 9.302 0.000) 9.345 2.429 ( 3.382 -3.060 0.000) 4.561 2.469 ( -0.759 14.546 0.000) 14.565 2.497 ( 2.754 7.605 0.000) 8.089 2.520 ( -0.056 17.188 0.000) 17.188 2.579 ( 2.793 -2.264 0.000) 3.595 2.585 ( 2.609 -3.470 0.000) 4.342 2.677 ( 6.610 -2.150 0.000) 6.951 2.783 ( -2.127 -3.149 0.000) 3.800 3.033 ( 3.034 -3.692 0.000) 4.778 3.063 ( -0.191 -3.451 0.000) 3.456 3.179 ( 0.546 -2.119 0.000) 2.188 3.201 ( -1.202 1.580 0.000) 1.986 3.261 ( 1.373 -1.704 0.000) 2.188 3.317 ( -4.554 2.311 0.000) 5.107 3.622 ( 0.866 3.249 0.000) 3.362 3.631 ( 0.393 3.379 0.000) 3.402 3.975 ( 0.214 28.921 0.000) 28.922 3.980 ( -0.199 29.572 0.000) 29.573 4.462 ( 0.991 -1.185 0.000) 1.545 4.476 ( -0.336 -1.232 0.000) 1.277 4.736 ( -0.211 -2.564 0.000) 2.573 4.739 ( -0.692 -1.658 0.000) 1.796 5.023 ( 0.996 -0.441 0.000) 1.089 5.050 ( -1.416 -1.497 0.000) 2.061 5.672 ( 0.017 1.064 0.000) 1.065 5.674 ( -0.109 0.348 0.000) 0.365 6.219 ( 0.856 -3.724 0.000) 3.821 6.230 ( -0.285 -3.317 0.000) 3.329 6.770 ( 0.054 1.085 0.000) 1.087 6.771 ( 0.000 0.409 0.000) 0.409 7.278 ( -0.261 -2.130 0.000) 2.146 7.298 ( -2.352 -1.478 0.000) 2.777 7.646 ( 4.310 0.652 0.000) 4.359 7.693 ( 0.821 -1.445 0.000) 1.662 8.383 ( 0.332 -3.035 0.000) 3.053 8.391 ( -0.482 -2.453 0.000) 2.500 9.062 ( 0.640 -1.758 0.000) 1.871 9.081 ( -1.032 -1.724 0.000) 2.009 9.196 ( 0.540 -1.543 0.000) 1.634 9.199 ( 0.165 -1.442 0.000) 1.451 12.266 ( 0.052 -3.674 0.000) 3.674 12.267 ( -0.055 -3.686 0.000) 3.686 12.383 ( 0.214 -9.806 0.000) 9.809 12.387 ( -0.206 -9.657 0.000) 9.660 12.561 ( 0.186 -3.776 0.000) 3.781 12.565 ( -0.190 -3.597 0.000) 3.602 12.739 ( 0.148 2.320 0.000) 2.324 12.743 ( -0.173 2.564 0.000) 2.569 12.752 ( 0.263 -0.462 0.000) 0.532 12.757 ( -0.213 -0.398 0.000) 0.451 12.833 ( -0.103 0.247 0.000) 0.268 12.833 ( -0.077 0.279 0.000) 0.289 13.393 ( 0.894 -0.869 0.000) 1.247 13.413 ( -0.875 -0.764 0.000) 1.161 13.520 ( 0.376 -2.290 0.000) 2.321 13.529 ( -0.329 -2.304 0.000) 2.328 14.117 ( 1.372 -8.593 0.000) 8.702 14.151 ( -1.621 -9.001 0.000) 9.146 14.427 ( 3.477 -9.557 0.000) 10.170 14.498 ( -2.936 -10.026 0.000) 10.447 ======================= Grid point 6 (5/40) ======================= q-point: ( 0.00 0.25 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 6.24e-05 6.24e-05 6.24e-05 6.24e-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 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 40 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.734 ( 0.000 18.532 0.000) 18.532 0.829 ( 0.000 21.988 0.000) 21.988 1.063 ( 0.000 13.238 0.000) 13.238 1.315 ( 0.000 11.513 0.000) 11.513 1.338 ( 0.000 13.906 0.000) 13.906 1.364 ( 0.000 7.939 0.000) 7.939 1.417 ( 0.000 3.553 0.000) 3.553 1.594 ( 0.000 4.401 0.000) 4.401 1.664 ( 0.000 5.611 0.000) 5.611 1.723 ( 0.000 3.608 0.000) 3.608 1.778 ( 0.000 -0.079 0.000) 0.079 1.778 ( 0.000 -5.507 0.000) 5.507 1.799 ( 0.000 3.896 0.000) 3.896 1.852 ( 0.000 -3.797 0.000) 3.797 1.937 ( 0.000 -1.875 0.000) 1.875 1.966 ( 0.000 -1.440 0.000) 1.440 2.048 ( 0.000 3.914 0.000) 3.914 2.081 ( 0.000 8.342 0.000) 8.342 2.127 ( 0.000 2.303 0.000) 2.303 2.191 ( 0.000 1.935 0.000) 1.935 2.265 ( 0.000 3.151 0.000) 3.151 2.288 ( 0.000 0.066 0.000) 0.066 2.315 ( 0.000 -6.731 0.000) 6.731 2.335 ( 0.000 -1.818 0.000) 1.818 2.361 ( 0.000 0.276 0.000) 0.276 2.383 ( 0.000 -6.267 0.000) 6.267 2.500 ( 0.000 1.308 0.000) 1.308 2.509 ( 0.000 -4.924 0.000) 4.924 2.565 ( 0.000 7.239 0.000) 7.239 2.758 ( 0.000 -2.754 0.000) 2.754 2.784 ( 0.000 1.479 0.000) 1.479 2.857 ( 0.000 -4.481 0.000) 4.481 3.036 ( 0.000 -8.814 0.000) 8.814 3.139 ( 0.000 -7.794 0.000) 7.794 3.186 ( 0.000 0.584 0.000) 0.584 3.196 ( 0.000 13.052 0.000) 13.052 3.437 ( 0.000 34.259 0.000) 34.259 3.517 ( 0.000 23.971 0.000) 23.971 3.701 ( 0.000 6.619 0.000) 6.619 3.714 ( 0.000 7.437 0.000) 7.437 4.425 ( 0.000 -0.472 0.000) 0.472 4.447 ( 0.000 -1.142 0.000) 1.142 4.654 ( 0.000 -6.038 0.000) 6.038 4.660 ( 0.000 37.940 0.000) 37.940 4.679 ( 0.000 -6.295 0.000) 6.295 4.690 ( 0.000 38.895 0.000) 38.895 5.050 ( 0.000 5.536 0.000) 5.536 5.070 ( 0.000 4.489 0.000) 4.489 5.669 ( 0.000 -0.670 0.000) 0.670 5.693 ( 0.000 0.480 0.000) 0.480 6.134 ( 0.000 -3.272 0.000) 3.272 6.161 ( 0.000 -3.658 0.000) 3.658 6.745 ( 0.000 -3.238 0.000) 3.238 6.773 ( 0.000 -1.687 0.000) 1.687 7.209 ( 0.000 -5.803 0.000) 5.803 7.283 ( 0.000 -4.838 0.000) 4.838 7.645 ( 0.000 4.888 0.000) 4.888 7.706 ( 0.000 5.095 0.000) 5.095 8.291 ( 0.000 -5.845 0.000) 5.845 8.337 ( 0.000 -4.545 0.000) 4.545 9.015 ( 0.000 -2.158 0.000) 2.158 9.053 ( 0.000 -2.332 0.000) 2.332 9.148 ( 0.000 -2.593 0.000) 2.593 9.154 ( 0.000 -2.955 0.000) 2.955 12.174 ( 0.000 -4.453 0.000) 4.453 12.175 ( 0.000 -4.558 0.000) 4.558 12.185 ( 0.000 -8.798 0.000) 8.798 12.203 ( 0.000 -8.311 0.000) 8.311 12.521 ( 0.000 -0.866 0.000) 0.866 12.536 ( 0.000 -0.642 0.000) 0.642 12.685 ( 0.000 -5.699 0.000) 5.699 12.701 ( 0.000 -5.394 0.000) 5.394 12.752 ( 0.000 -0.292 0.000) 0.292 12.766 ( 0.000 -0.261 0.000) 0.261 12.838 ( 0.000 -0.169 0.000) 0.169 12.841 ( 0.000 0.099 0.000) 0.099 13.350 ( 0.000 -2.781 0.000) 2.781 13.392 ( 0.000 -2.903 0.000) 2.903 13.425 ( 0.000 -7.512 0.000) 7.512 13.442 ( 0.000 -7.362 0.000) 7.362 13.923 ( 0.000 -8.098 0.000) 8.098 13.976 ( 0.000 -9.193 0.000) 9.193 14.156 ( 0.000 -13.022 0.000) 13.022 14.272 ( 0.000 -15.136 0.000) 15.136 ======================= Grid point 7 (6/40) ======================= q-point: ( 0.33 0.25 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 6.24e-05 6.24e-05 6.24e-05 6.24e-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 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 52 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.781 ( 4.415 17.423 0.000) 17.973 0.849 ( 1.767 16.325 0.000) 16.420 0.980 ( -1.725 14.672 0.000) 14.773 1.179 ( -14.374 7.830 0.000) 16.369 1.367 ( 3.320 13.809 0.000) 14.202 1.439 ( -4.118 8.244 0.000) 9.215 1.482 ( 9.220 4.487 0.000) 10.254 1.548 ( 2.869 3.611 0.000) 4.612 1.680 ( 2.557 -1.098 0.000) 2.783 1.714 ( -0.380 6.613 0.000) 6.624 1.780 ( -0.378 -1.451 0.000) 1.499 1.783 ( 0.125 -0.389 0.000) 0.409 1.810 ( -2.811 -4.461 0.000) 5.273 1.826 ( -3.457 1.576 0.000) 3.800 1.937 ( 1.199 -0.223 0.000) 1.219 1.952 ( 1.564 7.079 0.000) 7.250 2.033 ( -3.528 3.270 0.000) 4.811 2.040 ( -3.248 3.356 0.000) 4.671 2.086 ( -2.524 3.735 0.000) 4.508 2.112 ( -3.823 4.576 0.000) 5.963 2.242 ( 1.962 3.646 0.000) 4.141 2.293 ( -2.265 2.440 0.000) 3.330 2.329 ( 1.520 -2.966 0.000) 3.332 2.345 ( -0.403 -4.927 0.000) 4.943 2.377 ( 3.506 -4.402 0.000) 5.627 2.413 ( 0.495 -5.007 0.000) 5.031 2.520 ( 1.285 -3.710 0.000) 3.926 2.530 ( 0.773 -1.918 0.000) 2.068 2.667 ( 5.874 2.045 0.000) 6.219 2.745 ( -2.482 -1.063 0.000) 2.700 2.795 ( 3.805 -1.086 0.000) 3.957 2.873 ( -1.831 -1.513 0.000) 2.375 3.077 ( 3.981 -4.722 0.000) 6.176 3.135 ( -0.530 0.259 0.000) 0.590 3.163 ( -1.913 -5.588 0.000) 5.906 3.165 ( -1.828 5.712 0.000) 5.997 3.453 ( 1.537 33.095 0.000) 33.131 3.492 ( -1.943 28.293 0.000) 28.359 3.720 ( 1.268 6.771 0.000) 6.889 3.729 ( 0.566 6.872 0.000) 6.895 4.435 ( 0.738 -0.789 0.000) 1.081 4.446 ( -0.245 -1.128 0.000) 1.155 4.653 ( -0.002 -4.652 0.000) 4.652 4.659 ( -0.419 11.865 0.000) 11.873 4.674 ( 0.125 20.352 0.000) 20.352 4.684 ( -0.565 37.374 0.000) 37.378 5.056 ( 0.441 5.425 0.000) 5.443 5.065 ( -0.427 4.907 0.000) 4.926 5.674 ( 0.474 -0.390 0.000) 0.614 5.686 ( -0.578 0.188 0.000) 0.608 6.144 ( 0.781 -3.502 0.000) 3.588 6.157 ( -0.389 -3.631 0.000) 3.652 6.752 ( 0.668 -2.890 0.000) 2.966 6.767 ( -0.607 -2.121 0.000) 2.206 7.212 ( 0.591 -5.115 0.000) 5.149 7.245 ( -2.570 -4.458 0.000) 5.146 7.686 ( 2.747 3.726 0.000) 4.629 7.716 ( 0.051 3.608 0.000) 3.608 8.300 ( 0.839 -5.509 0.000) 5.573 8.323 ( -1.155 -4.804 0.000) 4.941 9.021 ( 0.643 -2.171 0.000) 2.264 9.040 ( -1.037 -2.243 0.000) 2.471 9.154 ( 0.372 -2.831 0.000) 2.856 9.156 ( 0.135 -2.968 0.000) 2.971 12.173 ( -0.025 -4.908 0.000) 4.908 12.174 ( -0.098 -4.758 0.000) 4.759 12.191 ( 0.437 -8.256 0.000) 8.267 12.199 ( -0.318 -8.216 0.000) 8.222 12.525 ( 0.320 -0.807 0.000) 0.868 12.532 ( -0.326 -0.695 0.000) 0.768 12.689 ( 0.360 -5.610 0.000) 5.622 12.697 ( -0.349 -5.461 0.000) 5.472 12.756 ( 0.298 -0.288 0.000) 0.414 12.762 ( -0.298 -0.273 0.000) 0.404 12.838 ( 0.050 -0.048 0.000) 0.069 12.840 ( -0.116 0.065 0.000) 0.133 13.360 ( 0.934 -2.815 0.000) 2.966 13.381 ( -0.931 -2.875 0.000) 3.022 13.430 ( 0.417 -7.480 0.000) 7.491 13.439 ( -0.321 -7.419 0.000) 7.426 13.934 ( 1.010 -8.366 0.000) 8.427 13.959 ( -1.332 -8.934 0.000) 9.033 14.189 ( 2.738 -13.649 0.000) 13.921 14.246 ( -2.363 -14.683 0.000) 14.872 ======================= Grid point 9 (7/40) ======================= q-point: ( 0.00 0.38 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 6.24e-05 6.24e-05 6.24e-05 6.24e-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 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 32 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.073 ( 0.000 16.021 0.000) 16.021 1.223 ( 0.000 17.789 0.000) 17.789 1.342 ( 0.000 14.404 0.000) 14.404 1.442 ( 0.000 -0.768 0.000) 0.768 1.455 ( 0.000 6.686 0.000) 6.686 1.541 ( 0.000 3.974 0.000) 3.974 1.544 ( 0.000 7.058 0.000) 7.058 1.590 ( 0.000 -3.462 0.000) 3.462 1.704 ( 0.000 0.407 0.000) 0.407 1.728 ( 0.000 -6.301 0.000) 6.301 1.747 ( 0.000 -1.081 0.000) 1.081 1.771 ( 0.000 -2.707 0.000) 2.707 1.782 ( 0.000 6.674 0.000) 6.674 1.910 ( 0.000 1.661 0.000) 1.661 1.935 ( 0.000 1.706 0.000) 1.706 2.025 ( 0.000 10.435 0.000) 10.435 2.150 ( 0.000 -12.551 0.000) 12.551 2.154 ( 0.000 5.283 0.000) 5.283 2.162 ( 0.000 0.989 0.000) 0.989 2.172 ( 0.000 -6.935 0.000) 6.935 2.236 ( 0.000 3.092 0.000) 3.092 2.259 ( 0.000 7.787 0.000) 7.787 2.280 ( 0.000 -1.720 0.000) 1.720 2.291 ( 0.000 0.808 0.000) 0.808 2.351 ( 0.000 1.100 0.000) 1.100 2.376 ( 0.000 1.293 0.000) 1.293 2.413 ( 0.000 -3.896 0.000) 3.896 2.506 ( 0.000 -1.118 0.000) 1.118 2.660 ( 0.000 -3.930 0.000) 3.930 2.734 ( 0.000 -6.801 0.000) 6.801 2.763 ( 0.000 -7.704 0.000) 7.704 2.771 ( 0.000 11.105 0.000) 11.105 2.933 ( 0.000 2.817 0.000) 2.817 2.953 ( 0.000 -10.515 0.000) 10.515 3.129 ( 0.000 -5.151 0.000) 5.151 3.186 ( 0.000 -5.547 0.000) 5.547 3.864 ( 0.000 9.969 0.000) 9.969 3.891 ( 0.000 10.516 0.000) 10.516 4.000 ( 0.000 16.337 0.000) 16.337 4.034 ( 0.000 16.201 0.000) 16.201 4.417 ( 0.000 -0.032 0.000) 0.032 4.428 ( 0.000 -0.522 0.000) 0.522 4.518 ( 0.000 -7.040 0.000) 7.040 4.530 ( 0.000 -7.973 0.000) 7.973 5.303 ( 0.000 20.802 0.000) 20.802 5.311 ( 0.000 25.200 0.000) 25.200 5.319 ( 0.000 20.935 0.000) 20.935 5.342 ( 0.000 23.898 0.000) 23.898 5.663 ( 0.000 1.003 0.000) 1.003 5.699 ( 0.000 1.049 0.000) 1.049 6.084 ( 0.000 -2.871 0.000) 2.871 6.103 ( 0.000 -3.651 0.000) 3.651 6.668 ( 0.000 -1.527 0.000) 1.527 6.708 ( 0.000 -2.985 0.000) 2.985 7.049 ( 0.000 -11.073 0.000) 11.073 7.128 ( 0.000 -11.815 0.000) 11.815 7.773 ( 0.000 8.309 0.000) 8.309 7.836 ( 0.000 8.369 0.000) 8.369 8.149 ( 0.000 -8.891 0.000) 8.891 8.213 ( 0.000 -8.346 0.000) 8.346 8.987 ( 0.000 -0.312 0.000) 0.312 9.017 ( 0.000 -0.966 0.000) 0.966 9.083 ( 0.000 -4.090 0.000) 4.090 9.086 ( 0.000 -3.536 0.000) 3.536 12.087 ( 0.000 -0.605 0.000) 0.605 12.113 ( 0.000 -0.333 0.000) 0.333 12.137 ( 0.000 0.958 0.000) 0.958 12.137 ( 0.000 0.829 0.000) 0.829 12.472 ( 0.000 -5.006 0.000) 5.006 12.487 ( 0.000 -5.186 0.000) 5.186 12.543 ( 0.000 -8.442 0.000) 8.442 12.561 ( 0.000 -8.582 0.000) 8.582 12.760 ( 0.000 1.737 0.000) 1.737 12.766 ( 0.000 1.234 0.000) 1.234 12.828 ( 0.000 -0.796 0.000) 0.796 12.835 ( 0.000 -0.737 0.000) 0.737 13.259 ( 0.000 -7.519 0.000) 7.519 13.271 ( 0.000 -5.064 0.000) 5.064 13.274 ( 0.000 -7.905 0.000) 7.905 13.302 ( 0.000 -6.050 0.000) 6.050 13.831 ( 0.000 -1.454 0.000) 1.454 13.857 ( 0.000 -3.073 0.000) 3.073 13.939 ( 0.000 -8.265 0.000) 8.265 14.003 ( 0.000 -11.299 0.000) 11.299 ======================= Grid point 10 (8/40) ======================= q-point: ( 0.33 0.38 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 6.24e-05 6.24e-05 6.24e-05 6.24e-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 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 48 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.106 ( 3.118 15.347 0.000) 15.661 1.169 ( -2.944 15.498 0.000) 15.775 1.266 ( -2.873 14.140 0.000) 14.429 1.326 ( -7.763 6.185 0.000) 9.926 1.537 ( 0.895 2.081 0.000) 2.265 1.561 ( 4.847 4.730 0.000) 6.773 1.575 ( 1.503 0.189 0.000) 1.515 1.600 ( -5.503 5.051 0.000) 7.470 1.638 ( 1.328 -1.390 0.000) 1.923 1.666 ( -3.665 -5.283 0.000) 6.430 1.692 ( -0.824 -3.539 0.000) 3.633 1.728 ( -2.907 -4.508 0.000) 5.364 1.797 ( 3.203 0.104 0.000) 3.205 1.880 ( -4.359 1.625 0.000) 4.652 2.053 ( -2.056 -0.116 0.000) 2.060 2.056 ( 0.407 6.984 0.000) 6.996 2.072 ( 5.295 4.834 0.000) 7.170 2.109 ( -1.385 3.164 0.000) 3.454 2.195 ( 0.565 -3.081 0.000) 3.133 2.217 ( -0.710 2.397 0.000) 2.500 2.220 ( 2.784 1.444 0.000) 3.136 2.264 ( -1.500 -1.143 0.000) 1.886 2.306 ( 2.712 2.331 0.000) 3.576 2.340 ( 1.626 2.596 0.000) 3.063 2.350 ( -1.356 0.511 0.000) 1.449 2.356 ( 0.362 0.911 0.000) 0.980 2.444 ( 2.381 -2.654 0.000) 3.566 2.491 ( -1.818 -1.702 0.000) 2.490 2.649 ( 0.046 -2.980 0.000) 2.980 2.670 ( -1.945 -5.210 0.000) 5.561 2.835 ( 4.311 6.855 0.000) 8.098 2.886 ( 3.333 -1.433 0.000) 3.628 2.922 ( 1.369 -4.291 0.000) 4.504 2.971 ( 0.745 -11.219 0.000) 11.244 3.102 ( -1.513 -4.339 0.000) 4.595 3.136 ( -3.831 -4.773 0.000) 6.121 3.881 ( 1.199 9.834 0.000) 9.906 3.895 ( 0.005 10.028 0.000) 10.028 4.012 ( 0.981 16.371 0.000) 16.400 4.029 ( -0.548 16.322 0.000) 16.331 4.421 ( 0.339 -0.274 0.000) 0.436 4.426 ( -0.147 -0.548 0.000) 0.567 4.518 ( 0.031 -7.006 0.000) 7.006 4.523 ( -0.461 -7.488 0.000) 7.503 5.307 ( 0.270 20.789 0.000) 20.791 5.311 ( -0.063 21.940 0.000) 21.940 5.325 ( 0.528 23.868 0.000) 23.874 5.336 ( -0.488 24.295 0.000) 24.300 5.671 ( 0.744 1.043 0.000) 1.281 5.689 ( -0.848 1.060 0.000) 1.357 6.091 ( 0.566 -3.070 0.000) 3.122 6.101 ( -0.271 -3.455 0.000) 3.465 6.677 ( 0.813 -2.044 0.000) 2.200 6.697 ( -0.959 -2.778 0.000) 2.939 7.060 ( 1.254 -10.912 0.000) 10.984 7.099 ( -2.227 -11.207 0.000) 11.427 7.797 ( 1.834 7.737 0.000) 7.951 7.828 ( -0.925 7.818 0.000) 7.873 8.164 ( 1.341 -8.668 0.000) 8.771 8.196 ( -1.508 -8.392 0.000) 8.526 8.992 ( 0.534 -0.392 0.000) 0.663 9.007 ( -0.794 -0.707 0.000) 1.064 9.086 ( 0.186 -4.070 0.000) 4.074 9.087 ( 0.058 -3.809 0.000) 3.810 12.092 ( 0.485 -0.514 0.000) 0.707 12.105 ( -0.646 -0.350 0.000) 0.734 12.138 ( 0.072 0.822 0.000) 0.825 12.138 ( 0.059 0.860 0.000) 0.862 12.475 ( 0.328 -5.070 0.000) 5.081 12.483 ( -0.347 -5.170 0.000) 5.181 12.548 ( 0.424 -8.445 0.000) 8.455 12.557 ( -0.380 -8.523 0.000) 8.532 12.762 ( 0.148 1.623 0.000) 1.630 12.765 ( -0.142 1.370 0.000) 1.378 12.830 ( 0.168 -0.753 0.000) 0.771 12.833 ( -0.167 -0.726 0.000) 0.745 13.263 ( 0.348 -7.619 0.000) 7.627 13.270 ( -0.308 -7.834 0.000) 7.840 13.279 ( 0.694 -5.321 0.000) 5.366 13.294 ( -0.676 -5.798 0.000) 5.837 13.836 ( 0.459 -1.791 0.000) 1.849 13.848 ( -0.663 -2.575 0.000) 2.659 13.957 ( 1.495 -9.143 0.000) 9.264 13.988 ( -1.338 -10.632 0.000) 10.716 ======================= Grid point 12 (9/40) ======================= q-point: ( 0.00 -0.50 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 6.24e-05 6.24e-05 6.24e-05 6.24e-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 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 24 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.336 ( 0.000 -10.496 0.000) 10.496 1.336 ( 0.000 10.496 0.000) 10.496 1.501 ( 0.000 -10.132 0.000) 10.132 1.501 ( 0.000 10.132 0.000) 10.132 1.523 ( 0.000 -2.350 0.000) 2.350 1.523 ( 0.000 2.350 0.000) 2.350 1.560 ( 0.000 -1.045 0.000) 1.045 1.560 ( 0.000 1.045 0.000) 1.045 1.659 ( 0.000 -3.679 0.000) 3.679 1.659 ( 0.000 3.679 0.000) 3.679 1.823 ( 0.000 -7.123 0.000) 7.123 1.823 ( 0.000 7.123 0.000) 7.123 1.881 ( 0.000 -12.154 0.000) 12.154 1.881 ( 0.000 12.154 0.000) 12.154 1.924 ( 0.000 -6.996 0.000) 6.996 1.924 ( 0.000 6.996 0.000) 6.996 2.132 ( 0.000 -3.274 0.000) 3.274 2.132 ( 0.000 3.274 0.000) 3.274 2.184 ( 0.000 -2.624 0.000) 2.624 2.184 ( 0.000 2.624 0.000) 2.624 2.281 ( 0.000 -2.373 0.000) 2.373 2.281 ( 0.000 2.373 0.000) 2.373 2.315 ( 0.000 -1.256 0.000) 1.256 2.315 ( 0.000 1.256 0.000) 1.256 2.389 ( 0.000 -1.609 0.000) 1.609 2.389 ( 0.000 1.609 0.000) 1.609 2.429 ( 0.000 -6.146 0.000) 6.146 2.429 ( 0.000 6.146 0.000) 6.146 2.646 ( 0.000 -0.106 0.000) 0.106 2.646 ( 0.000 0.106 0.000) 0.106 2.716 ( 0.000 -9.650 0.000) 9.650 2.716 ( 0.000 9.650 0.000) 9.650 2.993 ( 0.000 -8.759 0.000) 8.759 2.993 ( 0.000 8.759 0.000) 8.759 3.054 ( 0.000 -7.437 0.000) 7.437 3.054 ( 0.000 7.437 0.000) 7.437 4.051 ( 0.000 -7.251 0.000) 7.251 4.051 ( 0.000 7.251 0.000) 7.251 4.085 ( 0.000 -7.460 0.000) 7.460 4.085 ( 0.000 7.460 0.000) 7.460 4.431 ( 0.000 -1.977 0.000) 1.977 4.431 ( 0.000 1.977 0.000) 1.977 4.434 ( 0.000 -1.528 0.000) 1.528 4.434 ( 0.000 1.528 0.000) 1.528 5.561 ( 0.000 -0.743 0.000) 0.743 5.561 ( 0.000 0.743 0.000) 0.743 5.567 ( 0.000 -2.170 0.000) 2.170 5.567 ( 0.000 2.170 0.000) 2.170 5.869 ( 0.000 -20.049 0.000) 20.049 5.869 ( 0.000 20.049 0.000) 20.049 5.887 ( 0.000 -18.115 0.000) 18.115 5.887 ( 0.000 18.115 0.000) 18.115 6.800 ( 0.000 -12.374 0.000) 12.374 6.800 ( 0.000 12.374 0.000) 12.374 6.835 ( 0.000 -16.378 0.000) 16.378 6.835 ( 0.000 16.378 0.000) 16.378 7.957 ( 0.000 -10.320 0.000) 10.320 7.957 ( 0.000 10.320 0.000) 10.320 8.024 ( 0.000 -10.527 0.000) 10.527 8.024 ( 0.000 10.527 0.000) 10.527 9.011 ( 0.000 -2.806 0.000) 2.806 9.011 ( 0.000 2.806 0.000) 2.806 9.027 ( 0.000 -2.045 0.000) 2.045 9.027 ( 0.000 2.045 0.000) 2.045 12.138 ( 0.000 -3.195 0.000) 3.195 12.138 ( 0.000 3.195 0.000) 3.195 12.157 ( 0.000 -1.806 0.000) 1.806 12.157 ( 0.000 1.806 0.000) 1.806 12.414 ( 0.000 -1.835 0.000) 1.835 12.414 ( 0.000 1.835 0.000) 1.835 12.419 ( 0.000 -3.401 0.000) 3.401 12.419 ( 0.000 3.401 0.000) 3.401 12.803 ( 0.000 -1.941 0.000) 1.941 12.803 ( 0.000 1.941 0.000) 1.941 12.808 ( 0.000 -2.188 0.000) 2.188 12.808 ( 0.000 2.188 0.000) 2.188 13.195 ( 0.000 -1.209 0.000) 1.209 13.195 ( 0.000 1.209 0.000) 1.209 13.209 ( 0.000 -1.735 0.000) 1.735 13.209 ( 0.000 1.735 0.000) 1.735 13.845 ( 0.000 -1.795 0.000) 1.795 13.845 ( 0.000 1.795 0.000) 1.795 13.856 ( 0.000 -4.102 0.000) 4.102 13.856 ( 0.000 4.102 0.000) 4.102 ======================= Grid point 14 (10/40) ======================= q-point: ( 0.33 -0.50 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 6.24e-05 6.24e-05 6.24e-05 6.24e-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 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 32 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.337 ( 0.911 -6.978 0.000) 7.037 1.337 ( 0.911 6.978 0.000) 7.037 1.409 ( -5.891 -6.953 0.000) 9.113 1.409 ( -5.891 6.953 0.000) 9.113 1.546 ( 1.809 -5.098 0.000) 5.409 1.546 ( 1.809 5.098 0.000) 5.409 1.571 ( 0.549 -3.034 0.000) 3.083 1.571 ( 0.549 3.034 0.000) 3.083 1.631 ( -1.499 -1.852 0.000) 2.383 1.631 ( -1.499 1.852 0.000) 2.383 1.671 ( -7.116 -2.624 0.000) 7.585 1.671 ( -7.116 2.624 0.000) 7.585 1.923 ( 2.951 -10.738 0.000) 11.136 1.923 ( 2.951 10.738 0.000) 11.136 1.969 ( -0.627 -7.276 0.000) 7.303 1.969 ( -0.627 7.276 0.000) 7.303 2.163 ( 2.327 -4.355 0.000) 4.938 2.163 ( 2.327 4.355 0.000) 4.938 2.200 ( -0.529 -2.534 0.000) 2.588 2.200 ( -0.529 2.534 0.000) 2.588 2.288 ( -0.086 -6.117 0.000) 6.118 2.288 ( -0.086 6.117 0.000) 6.118 2.292 ( 0.555 -2.704 0.000) 2.760 2.292 ( 0.555 2.704 0.000) 2.761 2.411 ( 1.707 -3.398 0.000) 3.802 2.411 ( 1.707 3.398 0.000) 3.802 2.437 ( -0.384 -5.027 0.000) 5.041 2.437 ( -0.384 5.027 0.000) 5.041 2.696 ( 3.613 -8.941 0.000) 9.644 2.696 ( 3.613 8.941 0.000) 9.644 2.732 ( 0.524 -11.155 0.000) 11.167 2.732 ( 0.524 11.155 0.000) 11.167 2.989 ( 0.224 -7.158 0.000) 7.161 2.989 ( 0.224 7.158 0.000) 7.161 3.023 ( -2.523 -6.562 0.000) 7.030 3.023 ( -2.523 6.562 0.000) 7.030 4.065 ( 1.052 -7.148 0.000) 7.225 4.065 ( 1.052 7.148 0.000) 7.225 4.082 ( -0.446 -7.240 0.000) 7.254 4.082 ( -0.446 7.240 0.000) 7.254 4.432 ( 0.091 -1.772 0.000) 1.774 4.432 ( 0.091 1.772 0.000) 1.774 4.433 ( -0.052 -1.662 0.000) 1.663 4.433 ( -0.052 1.662 0.000) 1.663 5.563 ( 0.154 -1.401 0.000) 1.410 5.563 ( 0.154 1.401 0.000) 1.410 5.566 ( -0.137 -2.053 0.000) 2.058 5.566 ( -0.137 2.053 0.000) 2.058 5.875 ( 0.531 -19.660 0.000) 19.667 5.875 ( 0.531 19.660 0.000) 19.667 5.885 ( -0.289 -18.703 0.000) 18.705 5.885 ( -0.289 18.703 0.000) 18.705 6.805 ( 0.549 -13.273 0.000) 13.284 6.805 ( 0.549 13.273 0.000) 13.284 6.822 ( -1.004 -15.261 0.000) 15.294 6.822 ( -1.004 15.261 0.000) 15.294 7.975 ( 1.529 -10.165 0.000) 10.279 7.975 ( 1.529 10.165 0.000) 10.279 8.008 ( -1.401 -10.291 0.000) 10.386 8.008 ( -1.401 10.291 0.000) 10.386 9.015 ( 0.332 -2.730 0.000) 2.750 9.015 ( 0.332 2.730 0.000) 2.750 9.023 ( -0.362 -2.356 0.000) 2.384 9.023 ( -0.362 2.356 0.000) 2.384 12.143 ( 0.389 -2.956 0.000) 2.981 12.143 ( 0.389 2.956 0.000) 2.981 12.152 ( -0.429 -2.300 0.000) 2.340 12.152 ( -0.429 2.300 0.000) 2.340 12.416 ( 0.107 -2.319 0.000) 2.321 12.416 ( 0.107 2.319 0.000) 2.321 12.418 ( -0.079 -3.077 0.000) 3.078 12.418 ( -0.079 3.077 0.000) 3.078 12.805 ( 0.117 -2.006 0.000) 2.010 12.805 ( 0.117 2.006 0.000) 2.010 12.807 ( -0.082 -2.131 0.000) 2.133 12.807 ( -0.082 2.131 0.000) 2.133 13.199 ( 0.305 -1.344 0.000) 1.378 13.199 ( 0.305 1.344 0.000) 1.378 13.205 ( -0.291 -1.601 0.000) 1.628 13.205 ( -0.291 1.601 0.000) 1.628 13.848 ( 0.221 -2.473 0.000) 2.483 13.848 ( 0.221 2.473 0.000) 2.483 13.853 ( -0.258 -3.593 0.000) 3.602 13.853 ( -0.258 3.593 0.000) 3.602 ======================= Grid point 27 (11/40) ======================= q-point: ( 0.00 0.00 0.14) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 6.24e-05 6.24e-05 6.24e-05 6.24e-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 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 40 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.298 ( 0.000 0.000 14.463) 14.463 0.395 ( 0.000 0.000 18.830) 18.830 0.634 ( 0.000 0.000 29.920) 29.920 0.940 ( 0.000 0.000 12.718) 12.718 1.167 ( 0.000 0.000 4.871) 4.871 1.237 ( 0.000 0.000 3.676) 3.676 1.365 ( 0.000 0.000 1.772) 1.772 1.441 ( 0.000 0.000 -2.566) 2.566 1.486 ( 0.000 0.000 -2.068) 2.068 1.542 ( 0.000 0.000 0.155) 0.155 1.582 ( 0.000 0.000 6.855) 6.855 1.724 ( 0.000 0.000 -0.911) 0.911 1.911 ( 0.000 0.000 -1.272) 1.272 1.932 ( 0.000 0.000 -4.983) 4.983 1.953 ( 0.000 0.000 -3.500) 3.500 1.959 ( 0.000 0.000 0.217) 0.217 1.977 ( 0.000 0.000 -3.377) 3.377 2.021 ( 0.000 0.000 -0.452) 0.452 2.024 ( 0.000 0.000 1.687) 1.687 2.123 ( 0.000 0.000 -1.688) 1.688 2.147 ( 0.000 0.000 1.626) 1.626 2.169 ( 0.000 0.000 0.357) 0.357 2.231 ( 0.000 0.000 0.438) 0.438 2.247 ( 0.000 0.000 -3.693) 3.693 2.306 ( 0.000 0.000 -1.480) 1.480 2.379 ( 0.000 0.000 3.663) 3.663 2.398 ( 0.000 0.000 -3.289) 3.289 2.496 ( 0.000 0.000 0.152) 0.152 2.548 ( 0.000 0.000 -0.637) 0.637 2.577 ( 0.000 0.000 -4.585) 4.585 2.719 ( 0.000 0.000 0.917) 0.917 2.809 ( 0.000 0.000 2.340) 2.340 3.021 ( 0.000 0.000 0.276) 0.276 3.135 ( 0.000 0.000 -2.183) 2.183 3.144 ( 0.000 0.000 0.402) 0.402 3.217 ( 0.000 0.000 -0.177) 0.177 3.224 ( 0.000 0.000 -0.008) 0.008 3.269 ( 0.000 0.000 -0.860) 0.860 3.602 ( 0.000 0.000 2.163) 2.163 3.651 ( 0.000 0.000 0.019) 0.019 3.668 ( 0.000 0.000 -0.067) 0.067 3.707 ( 0.000 0.000 0.065) 0.065 4.413 ( 0.000 0.000 -4.023) 4.023 4.475 ( 0.000 0.000 -5.007) 5.007 4.744 ( 0.000 0.000 0.356) 0.356 4.765 ( 0.000 0.000 -0.076) 0.076 4.998 ( 0.000 0.000 -1.840) 1.840 5.079 ( 0.000 0.000 -1.794) 1.794 5.669 ( 0.000 0.000 1.429) 1.429 5.687 ( 0.000 0.000 1.187) 1.187 6.237 ( 0.000 0.000 0.146) 0.146 6.270 ( 0.000 0.000 -0.777) 0.777 6.776 ( 0.000 0.000 2.297) 2.297 6.789 ( 0.000 0.000 2.086) 2.086 7.292 ( 0.000 0.000 -1.536) 1.536 7.338 ( 0.000 0.000 -1.520) 1.520 7.607 ( 0.000 0.000 1.115) 1.115 7.621 ( 0.000 0.000 0.833) 0.833 8.421 ( 0.000 0.000 1.075) 1.075 8.436 ( 0.000 0.000 1.628) 1.628 9.080 ( 0.000 0.000 0.517) 0.517 9.102 ( 0.000 0.000 -0.850) 0.850 9.197 ( 0.000 0.000 0.263) 0.263 9.248 ( 0.000 0.000 0.267) 0.267 12.304 ( 0.000 0.000 0.504) 0.504 12.305 ( 0.000 0.000 0.389) 0.389 12.506 ( 0.000 0.000 0.714) 0.714 12.511 ( 0.000 0.000 0.542) 0.542 12.651 ( 0.000 0.000 -0.302) 0.302 12.660 ( 0.000 0.000 -0.774) 0.774 12.664 ( 0.000 0.000 0.136) 0.136 12.670 ( 0.000 0.000 0.050) 0.050 12.725 ( 0.000 0.000 -0.780) 0.780 12.731 ( 0.000 0.000 -1.159) 1.159 12.832 ( 0.000 0.000 0.064) 0.064 12.835 ( 0.000 0.000 0.051) 0.051 13.390 ( 0.000 0.000 -0.154) 0.154 13.423 ( 0.000 0.000 -0.494) 0.494 13.540 ( 0.000 0.000 0.380) 0.380 13.554 ( 0.000 0.000 0.220) 0.220 14.205 ( 0.000 0.000 -0.133) 0.133 14.252 ( 0.000 0.000 -0.475) 0.475 14.472 ( 0.000 0.000 -0.497) 0.497 14.611 ( 0.000 0.000 -2.119) 2.119 ======================= Grid point 28 (12/40) ======================= q-point: ( 0.33 0.00 0.14) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 6.24e-05 6.24e-05 6.24e-05 6.24e-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 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 55 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.369 ( 12.985 0.000 9.430) 16.048 0.599 ( 16.133 0.000 11.613) 19.878 0.694 ( -13.716 0.000 10.865) 17.498 0.919 ( 16.521 0.000 18.887) 25.093 0.950 ( -16.583 0.000 6.282) 17.733 1.323 ( -18.069 0.000 8.390) 19.922 1.365 ( 3.055 0.000 0.458) 3.089 1.424 ( 12.520 0.000 3.438) 12.983 1.460 ( -5.542 0.000 0.200) 5.546 1.586 ( 2.870 0.000 -1.402) 3.194 1.669 ( 9.862 0.000 -0.807) 9.895 1.757 ( -3.179 0.000 2.748) 4.202 1.773 ( 1.208 0.000 -0.791) 1.444 1.886 ( -2.013 0.000 -2.123) 2.926 1.909 ( -4.210 0.000 -2.415) 4.854 1.922 ( -2.124 0.000 -3.263) 3.893 1.939 ( -2.583 0.000 -2.715) 3.747 1.941 ( -11.075 0.000 -4.226) 11.854 2.017 ( 3.593 0.000 0.062) 3.594 2.105 ( -4.402 0.000 1.572) 4.674 2.152 ( 2.565 0.000 0.924) 2.727 2.172 ( 1.962 0.000 0.768) 2.107 2.206 ( -2.592 0.000 -1.860) 3.190 2.212 ( -1.686 0.000 0.372) 1.727 2.398 ( 2.518 0.000 -0.604) 2.589 2.405 ( 3.353 0.000 -4.167) 5.349 2.483 ( 1.099 0.000 -0.675) 1.289 2.496 ( 0.687 0.000 -0.580) 0.899 2.588 ( 3.071 0.000 -2.456) 3.932 2.645 ( -2.559 0.000 0.372) 2.586 2.697 ( 9.090 0.000 -1.264) 9.178 2.849 ( -4.192 0.000 -1.624) 4.496 3.080 ( 5.051 0.000 -0.314) 5.061 3.140 ( -0.608 0.000 -0.989) 1.161 3.158 ( 1.222 0.000 0.175) 1.234 3.189 ( -1.645 0.000 -0.096) 1.648 3.245 ( 1.067 0.000 -0.180) 1.082 3.263 ( -0.590 0.000 -0.557) 0.811 3.617 ( 0.951 0.000 1.511) 1.785 3.648 ( -2.773 0.000 1.802) 3.307 3.655 ( 0.339 0.000 0.014) 0.339 3.663 ( -0.415 0.000 -0.026) 0.415 4.436 ( 1.435 0.000 -3.804) 4.066 4.458 ( -0.903 0.000 -3.697) 3.806 4.749 ( 0.477 0.000 0.233) 0.531 4.760 ( -0.467 0.000 0.018) 0.467 5.012 ( 1.349 0.000 -1.993) 2.407 5.051 ( -2.169 0.000 -1.964) 2.926 5.673 ( 0.410 0.000 1.386) 1.445 5.682 ( -0.389 0.000 1.265) 1.324 6.251 ( 0.740 0.000 -0.548) 0.921 6.263 ( -0.486 0.000 -0.563) 0.743 6.779 ( 0.301 0.000 2.233) 2.253 6.786 ( -0.306 0.000 2.128) 2.150 7.285 ( -0.154 0.000 -1.184) 1.194 7.306 ( -2.130 0.000 -0.741) 2.255 7.637 ( 3.982 0.000 -0.371) 4.000 7.689 ( 0.234 0.000 -2.406) 2.417 8.426 ( 0.344 0.000 1.234) 1.281 8.432 ( -0.240 0.000 1.510) 1.529 9.083 ( 0.288 0.000 0.189) 0.345 9.093 ( -0.651 0.000 -0.497) 0.819 9.212 ( 0.979 0.000 0.282) 1.019 9.231 ( -0.957 0.000 0.819) 1.259 12.304 ( 0.020 0.000 0.477) 0.478 12.305 ( -0.026 0.000 0.421) 0.422 12.507 ( 0.112 0.000 0.667) 0.676 12.509 ( -0.109 0.000 0.581) 0.591 12.652 ( 0.136 0.000 -0.304) 0.333 12.656 ( -0.204 0.000 -0.368) 0.421 12.665 ( 0.144 0.000 0.120) 0.187 12.668 ( -0.138 0.000 0.077) 0.158 12.726 ( 0.126 0.000 -0.979) 0.987 12.729 ( -0.183 0.000 -1.144) 1.159 12.833 ( 0.056 0.000 0.058) 0.081 12.834 ( -0.063 0.000 0.051) 0.082 13.398 ( 0.767 0.000 -0.239) 0.803 13.415 ( -0.735 0.000 -0.409) 0.841 13.543 ( 0.323 0.000 0.340) 0.468 13.551 ( -0.321 0.000 0.260) 0.413 14.210 ( 1.005 0.000 0.093) 1.009 14.239 ( -1.454 0.000 -0.629) 1.584 14.512 ( 3.291 0.000 -1.044) 3.453 14.580 ( -2.805 0.000 -1.799) 3.332 ======================= Grid point 30 (13/40) ======================= q-point: ( 0.00 0.12 0.14) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 6.24e-05 6.24e-05 6.24e-05 6.24e-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 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 56 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.495 ( 0.000 16.947 8.144) 18.802 0.598 ( 0.000 11.041 16.093) 19.516 0.976 ( 0.000 26.823 15.024) 30.744 0.976 ( 0.000 4.817 9.594) 10.736 1.257 ( 0.000 2.294 1.582) 2.786 1.314 ( 0.000 10.103 4.209) 10.944 1.318 ( 0.000 0.286 3.139) 3.152 1.547 ( 0.000 6.449 -0.691) 6.486 1.561 ( 0.000 2.029 2.940) 3.572 1.633 ( 0.000 5.842 3.096) 6.612 1.681 ( 0.000 11.513 -0.919) 11.549 1.751 ( 0.000 1.171 -2.253) 2.539 1.856 ( 0.000 -4.720 -3.111) 5.653 1.885 ( 0.000 -1.792 -1.835) 2.564 1.956 ( 0.000 0.159 -1.481) 1.490 1.974 ( 0.000 -1.437 -1.260) 1.911 1.995 ( 0.000 1.522 -1.218) 1.950 2.012 ( 0.000 -0.841 1.889) 2.068 2.073 ( 0.000 4.040 -1.728) 4.394 2.104 ( 0.000 0.300 -2.173) 2.194 2.186 ( 0.000 2.311 -0.433) 2.351 2.253 ( 0.000 0.858 -3.414) 3.520 2.306 ( 0.000 0.406 -1.351) 1.411 2.364 ( 0.000 -1.571 -3.345) 3.696 2.373 ( 0.000 3.758 2.910) 4.752 2.455 ( 0.000 9.600 -0.431) 9.609 2.472 ( 0.000 10.207 1.600) 10.332 2.507 ( 0.000 9.993 1.066) 10.050 2.538 ( 0.000 15.028 -0.808) 15.050 2.561 ( 0.000 0.899 -3.905) 4.007 2.614 ( 0.000 -4.768 4.899) 6.836 2.805 ( 0.000 -0.204 2.224) 2.233 2.989 ( 0.000 -2.145 0.086) 2.147 3.057 ( 0.000 -1.912 -0.581) 1.999 3.178 ( 0.000 -4.785 0.121) 4.786 3.207 ( 0.000 2.377 -0.645) 2.463 3.235 ( 0.000 -3.361 -1.015) 3.511 3.322 ( 0.000 4.766 -4.098) 6.286 3.623 ( 0.000 3.500 1.490) 3.804 3.659 ( 0.000 0.676 1.892) 2.009 3.979 ( 0.000 28.702 0.574) 28.708 3.990 ( 0.000 29.211 0.509) 29.216 4.403 ( 0.000 -0.927 -4.115) 4.218 4.444 ( 0.000 -2.096 -4.018) 4.532 4.741 ( 0.000 -2.621 0.099) 2.623 4.750 ( 0.000 -1.101 -0.477) 1.200 4.991 ( 0.000 -0.193 -1.984) 1.994 5.050 ( 0.000 -2.032 -1.690) 2.643 5.686 ( 0.000 1.341 1.253) 1.835 5.689 ( 0.000 0.058 1.228) 1.229 6.203 ( 0.000 -3.158 0.129) 3.161 6.229 ( 0.000 -3.501 -0.494) 3.536 6.792 ( 0.000 1.199 2.098) 2.417 6.795 ( 0.000 0.088 2.136) 2.138 7.269 ( 0.000 -2.336 -1.420) 2.734 7.324 ( 0.000 -1.511 -1.499) 2.128 7.610 ( 0.000 1.168 1.928) 2.254 7.644 ( 0.000 2.379 0.823) 2.517 8.392 ( 0.000 -2.940 1.297) 3.213 8.417 ( 0.000 -2.039 1.633) 2.612 9.063 ( 0.000 -1.676 0.603) 1.782 9.085 ( 0.000 -1.636 -0.785) 1.814 9.187 ( 0.000 -1.113 0.330) 1.161 9.218 ( 0.000 -2.129 1.301) 2.495 12.267 ( 0.000 -4.009 0.153) 4.012 12.268 ( 0.000 -4.027 0.048) 4.028 12.386 ( 0.000 -9.996 0.454) 10.006 12.393 ( 0.000 -9.705 0.295) 9.709 12.562 ( 0.000 -3.768 0.236) 3.776 12.568 ( 0.000 -3.302 0.114) 3.304 12.730 ( 0.000 0.847 -1.007) 1.316 12.736 ( 0.000 2.133 -0.191) 2.141 12.749 ( 0.000 -0.117 -0.887) 0.895 12.754 ( 0.000 1.363 0.017) 1.364 12.832 ( 0.000 0.133 -0.175) 0.220 12.834 ( 0.000 0.226 0.032) 0.228 13.383 ( 0.000 -0.809 -0.046) 0.810 13.419 ( 0.000 -0.624 -0.415) 0.750 13.520 ( 0.000 -2.386 0.314) 2.406 13.533 ( 0.000 -2.418 0.169) 2.424 14.108 ( 0.000 -8.769 0.312) 8.775 14.162 ( 0.000 -8.555 -0.427) 8.566 14.380 ( 0.000 -9.138 -0.426) 9.148 14.509 ( 0.000 -10.035 -1.944) 10.222 ======================= Grid point 31 (14/40) ======================= q-point: ( 0.33 0.12 0.14) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 6.24e-05 6.24e-05 6.24e-05 6.24e-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 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 84 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.526 ( 8.015 14.092 6.956) 17.641 0.726 ( 2.641 6.829 10.802) 13.050 0.818 ( -3.084 9.816 7.798) 12.910 1.061 ( -8.371 8.888 5.271) 13.299 1.147 ( 4.657 17.134 11.556) 21.185 1.358 ( -10.618 4.364 5.775) 12.850 1.447 ( 8.111 4.909 2.615) 9.835 1.461 ( 8.712 5.846 2.245) 10.729 1.549 ( -4.123 7.470 1.063) 8.598 1.610 ( 0.916 5.304 -0.963) 5.468 1.759 ( -3.734 0.626 2.466) 4.518 1.795 ( 2.161 0.817 -0.841) 2.459 1.813 ( 4.766 6.890 -1.401) 8.494 1.861 ( -2.150 -2.007 -1.658) 3.376 1.877 ( -3.888 -3.035 -1.809) 5.253 1.920 ( -2.572 0.984 -3.047) 4.107 1.951 ( -4.256 0.598 -2.443) 4.943 1.961 ( -5.648 1.943 -2.646) 6.533 2.025 ( 1.490 0.599 -0.758) 1.776 2.102 ( -4.275 -0.100 1.381) 4.493 2.172 ( 2.186 2.061 -0.279) 3.017 2.220 ( -2.226 1.572 -2.298) 3.565 2.355 ( 1.729 1.107 -1.160) 2.358 2.373 ( 2.002 -1.364 -3.186) 4.002 2.436 ( 1.551 7.755 0.493) 7.924 2.469 ( -0.045 6.252 -0.610) 6.282 2.499 ( 1.603 11.903 0.092) 12.011 2.514 ( -0.475 20.085 -0.456) 20.096 2.567 ( 3.094 -1.316 -0.998) 3.507 2.610 ( -0.576 -1.659 1.931) 2.610 2.670 ( 8.179 -1.259 -0.518) 8.291 2.794 ( -3.011 -2.608 0.503) 4.015 3.035 ( 2.906 -3.313 0.199) 4.412 3.061 ( 0.077 -3.207 -0.072) 3.208 3.180 ( 0.527 -1.923 0.108) 1.997 3.197 ( -0.779 1.695 -0.255) 1.883 3.248 ( 1.264 -1.829 -1.075) 2.470 3.289 ( -2.381 2.475 -1.847) 3.899 3.634 ( 0.703 3.432 1.056) 3.659 3.649 ( -0.714 2.702 1.126) 3.013 3.981 ( 0.140 28.932 0.464) 28.937 3.985 ( -0.309 29.322 0.407) 29.327 4.421 ( 1.272 -1.257 -3.803) 4.202 4.439 ( -0.445 -1.608 -3.741) 4.096 4.738 ( -0.180 -2.403 0.118) 2.412 4.740 ( -0.440 -1.679 0.083) 1.738 5.002 ( 1.015 -0.446 -2.036) 2.318 5.031 ( -1.554 -1.348 -1.890) 2.793 5.686 ( 0.056 1.002 1.292) 1.636 5.688 ( -0.080 0.367 1.277) 1.331 6.214 ( 0.715 -3.373 -0.325) 3.464 6.225 ( -0.355 -3.392 -0.490) 3.445 6.793 ( 0.074 0.944 2.096) 2.300 6.794 ( -0.031 0.429 2.123) 2.166 7.265 ( 0.100 -2.017 -1.090) 2.295 7.290 ( -2.256 -1.658 -0.842) 2.924 7.647 ( 3.172 1.231 0.162) 3.407 7.682 ( 0.644 0.223 -0.645) 0.939 8.398 ( 0.489 -2.806 1.460) 3.201 8.409 ( -0.556 -2.305 1.672) 2.901 9.065 ( 0.296 -1.665 0.277) 1.714 9.076 ( -0.661 -1.650 -0.410) 1.824 9.199 ( 0.840 -1.308 0.410) 1.607 9.213 ( -0.475 -1.658 0.955) 1.971 12.267 ( 0.016 -4.011 0.132) 4.013 12.268 ( -0.019 -4.021 0.075) 4.022 12.388 ( 0.170 -9.925 0.412) 9.935 12.391 ( -0.162 -9.779 0.334) 9.786 12.563 ( 0.129 -3.612 0.212) 3.621 12.567 ( -0.154 -3.409 0.148) 3.416 12.734 ( 0.312 1.212 -0.780) 1.475 12.739 ( 0.075 2.396 -0.149) 2.402 12.746 ( -0.114 -0.271 -0.888) 0.935 12.750 ( -0.296 0.920 -0.285) 1.008 12.832 ( 0.014 0.173 -0.028) 0.176 12.833 ( -0.088 0.205 0.027) 0.225 13.392 ( 0.811 -0.770 -0.137) 1.126 13.410 ( -0.789 -0.677 -0.322) 1.088 13.523 ( 0.330 -2.371 0.269) 2.409 13.530 ( -0.294 -2.379 0.184) 2.404 14.119 ( 1.073 -8.614 0.128) 8.681 14.147 ( -1.374 -8.723 -0.329) 8.837 14.416 ( 3.074 -9.418 -0.918) 9.950 14.480 ( -2.644 -9.849 -1.639) 10.328 ======================= Grid point 33 (15/40) ======================= q-point: ( 0.00 0.25 0.14) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 6.24e-05 6.24e-05 6.24e-05 6.24e-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 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 58 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.841 ( 0.000 13.894 9.234) 16.683 0.867 ( 0.000 20.137 3.610) 20.458 1.129 ( 0.000 10.460 5.069) 11.623 1.351 ( 0.000 8.792 1.660) 8.947 1.372 ( 0.000 7.490 2.289) 7.832 1.419 ( 0.000 13.082 7.037) 14.855 1.459 ( 0.000 3.949 3.955) 5.589 1.621 ( 0.000 3.430 2.486) 4.236 1.663 ( 0.000 5.654 0.131) 5.656 1.728 ( 0.000 2.279 0.589) 2.354 1.748 ( 0.000 -3.314 -1.753) 3.749 1.781 ( 0.000 -0.215 -0.427) 0.478 1.793 ( 0.000 2.005 -0.414) 2.047 1.854 ( 0.000 -1.476 0.328) 1.512 1.938 ( 0.000 -0.666 0.061) 0.669 1.988 ( 0.000 -1.219 2.095) 2.424 2.010 ( 0.000 6.428 -3.539) 7.337 2.072 ( 0.000 6.329 -0.566) 6.354 2.105 ( 0.000 0.945 -2.114) 2.316 2.159 ( 0.000 2.975 -2.890) 4.148 2.245 ( 0.000 2.721 -1.737) 3.228 2.261 ( 0.000 -1.535 -3.304) 3.643 2.292 ( 0.000 -3.543 -1.255) 3.759 2.322 ( 0.000 1.227 -1.775) 2.157 2.371 ( 0.000 -6.744 1.020) 6.821 2.404 ( 0.000 -2.243 2.277) 3.196 2.445 ( 0.000 -2.975 -3.389) 4.510 2.523 ( 0.000 -0.256 -0.153) 0.298 2.610 ( 0.000 5.837 3.854) 6.994 2.754 ( 0.000 -2.744 -0.211) 2.752 2.811 ( 0.000 1.298 1.965) 2.355 2.847 ( 0.000 -4.041 -0.835) 4.126 3.042 ( 0.000 -8.754 0.578) 8.773 3.127 ( 0.000 -7.080 -1.003) 7.150 3.176 ( 0.000 0.908 -0.892) 1.273 3.177 ( 0.000 10.554 -1.648) 10.682 3.448 ( 0.000 33.766 1.026) 33.781 3.509 ( 0.000 26.234 -0.218) 26.235 3.727 ( 0.000 6.447 1.912) 6.724 3.730 ( 0.000 7.538 1.376) 7.663 4.380 ( 0.000 -0.961 -4.113) 4.223 4.404 ( 0.000 -1.552 -4.137) 4.418 4.653 ( 0.000 7.065 0.070) 7.066 4.666 ( 0.000 7.581 -0.897) 7.634 4.667 ( 0.000 24.962 0.350) 24.964 4.698 ( 0.000 24.380 0.284) 24.382 5.031 ( 0.000 5.979 -1.742) 6.228 5.062 ( 0.000 5.490 -0.830) 5.552 5.684 ( 0.000 -0.536 1.388) 1.488 5.705 ( 0.000 0.546 1.224) 1.340 6.135 ( 0.000 -3.245 0.101) 3.247 6.155 ( 0.000 -3.568 -0.502) 3.603 6.769 ( 0.000 -3.273 2.187) 3.936 6.793 ( 0.000 -1.872 1.745) 2.559 7.197 ( 0.000 -5.427 -1.013) 5.521 7.269 ( 0.000 -4.716 -1.381) 4.914 7.665 ( 0.000 4.576 1.723) 4.890 7.715 ( 0.000 5.090 0.814) 5.155 8.309 ( 0.000 -5.660 1.681) 5.905 8.354 ( 0.000 -4.588 1.598) 4.859 9.024 ( 0.000 -2.025 0.820) 2.185 9.046 ( 0.000 -2.181 -0.592) 2.260 9.152 ( 0.000 -2.541 0.446) 2.580 9.170 ( 0.000 -3.059 1.294) 3.321 12.167 ( 0.000 -5.453 -0.446) 5.471 12.169 ( 0.000 -4.799 -0.359) 4.813 12.192 ( 0.000 -8.179 0.312) 8.185 12.204 ( 0.000 -8.323 0.076) 8.323 12.525 ( 0.000 -0.946 0.358) 1.012 12.538 ( 0.000 -0.757 0.179) 0.778 12.676 ( 0.000 -5.607 -0.815) 5.666 12.690 ( 0.000 -5.386 -0.976) 5.474 12.754 ( 0.000 -0.220 0.114) 0.248 12.766 ( 0.000 -0.283 -0.003) 0.283 12.836 ( 0.000 -0.078 -0.121) 0.143 12.841 ( 0.000 0.107 -0.048) 0.118 13.351 ( 0.000 -2.706 0.135) 2.710 13.389 ( 0.000 -2.826 -0.270) 2.839 13.426 ( 0.000 -7.651 0.101) 7.652 13.442 ( 0.000 -7.502 -0.031) 7.502 13.927 ( 0.000 -8.084 0.362) 8.092 13.974 ( 0.000 -9.006 -0.198) 9.009 14.154 ( 0.000 -12.865 -0.211) 12.867 14.257 ( 0.000 -14.753 -1.420) 14.822 ======================= Grid point 34 (16/40) ======================= q-point: ( 0.33 0.25 0.14) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 6.24e-05 6.24e-05 6.24e-05 6.24e-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 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 85 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.839 ( 2.965 16.808 5.025) 17.792 0.915 ( 1.931 12.602 6.214) 14.182 1.030 ( -3.234 12.399 4.340) 13.529 1.200 ( -13.456 7.559 2.292) 15.604 1.431 ( 2.346 9.549 4.567) 10.842 1.456 ( -0.299 5.792 1.780) 6.066 1.544 ( 7.398 4.855 4.108) 9.756 1.580 ( 2.422 4.674 3.499) 6.321 1.675 ( 1.657 0.073 0.344) 1.694 1.714 ( -0.941 4.445 0.130) 4.545 1.768 ( -0.147 -1.575 -1.142) 1.951 1.781 ( 0.366 -1.422 -0.585) 1.580 1.802 ( -1.311 -2.941 -0.443) 3.251 1.822 ( -4.420 2.768 -0.229) 5.220 1.923 ( -1.446 3.796 -0.909) 4.163 1.969 ( 1.126 3.637 0.913) 3.916 2.016 ( -2.486 5.080 -0.766) 5.708 2.028 ( -2.739 6.389 -2.507) 7.390 2.053 ( -0.097 2.884 -1.184) 3.119 2.117 ( -4.075 2.731 0.059) 4.906 2.218 ( 0.934 2.443 -1.853) 3.205 2.250 ( -1.695 0.926 -3.110) 3.661 2.318 ( 2.177 -2.011 -1.465) 3.306 2.336 ( 0.650 -1.976 -1.220) 2.411 2.386 ( 2.018 -5.131 0.757) 5.565 2.413 ( 0.052 -4.555 -0.004) 4.555 2.517 ( 2.170 -4.377 -0.473) 4.908 2.532 ( 0.408 -1.631 0.001) 1.681 2.683 ( 5.081 2.765 1.664) 6.019 2.753 ( -2.188 -0.626 0.491) 2.328 2.793 ( 3.300 -1.759 -0.168) 3.744 2.870 ( -2.211 -1.241 -0.351) 2.560 3.082 ( 3.726 -4.555 0.444) 5.902 3.126 ( 0.064 -0.650 -0.778) 1.015 3.144 ( -1.519 0.634 -1.135) 2.000 3.168 ( -1.707 -0.936 -0.171) 1.954 3.461 ( 1.292 32.989 0.820) 33.025 3.493 ( -1.449 29.222 0.215) 29.258 3.735 ( 0.734 6.988 1.211) 7.130 3.741 ( 0.355 6.991 1.011) 7.072 4.393 ( 0.898 -1.191 -3.883) 4.160 4.404 ( -0.139 -1.430 -3.866) 4.124 4.651 ( -0.083 3.269 -0.131) 3.273 4.656 ( -0.544 4.414 -0.395) 4.465 4.675 ( 0.529 28.074 0.159) 28.080 4.688 ( -0.710 28.466 0.265) 28.476 5.038 ( 0.652 5.966 -1.610) 6.214 5.054 ( -0.734 5.733 -1.138) 5.891 5.689 ( 0.459 -0.275 1.390) 1.489 5.700 ( -0.506 0.270 1.303) 1.424 6.143 ( 0.576 -3.388 -0.143) 3.440 6.153 ( -0.296 -3.520 -0.425) 3.558 6.776 ( 0.577 -2.935 2.106) 3.658 6.788 ( -0.480 -2.239 1.882) 2.963 7.201 ( 0.679 -4.957 -0.925) 5.088 7.234 ( -2.404 -4.543 -1.033) 5.242 7.695 ( 2.158 4.047 0.911) 4.676 7.721 ( -0.089 3.979 0.506) 4.012 8.319 ( 0.912 -5.407 1.752) 5.756 8.342 ( -1.083 -4.833 1.729) 5.246 9.027 ( 0.304 -2.022 0.503) 2.105 9.037 ( -0.631 -2.092 -0.197) 2.194 9.160 ( 0.569 -2.757 0.579) 2.874 9.168 ( -0.194 -2.988 1.014) 3.162 12.167 ( 0.034 -5.326 -0.380) 5.339 12.169 ( -0.068 -4.993 -0.357) 5.007 12.195 ( 0.298 -8.190 0.220) 8.198 12.202 ( -0.264 -8.254 0.109) 8.259 12.529 ( 0.276 -0.892 0.316) 0.986 12.535 ( -0.280 -0.799 0.227) 0.876 12.680 ( 0.344 -5.576 -0.832) 5.648 12.687 ( -0.292 -5.477 -0.911) 5.559 12.756 ( 0.246 -0.192 0.049) 0.316 12.762 ( -0.302 -0.231 -0.007) 0.381 12.837 ( 0.085 -0.009 -0.084) 0.120 12.839 ( -0.127 0.075 -0.054) 0.157 13.361 ( 0.843 -2.739 0.037) 2.866 13.380 ( -0.835 -2.798 -0.165) 2.925 13.431 ( 0.375 -7.613 0.055) 7.623 13.439 ( -0.301 -7.546 -0.019) 7.553 13.936 ( 0.897 -8.291 0.253) 8.343 13.959 ( -1.183 -8.763 -0.011) 8.843 14.182 ( 2.424 -13.415 -0.590) 13.645 14.233 ( -2.123 -14.343 -1.171) 14.546 ======================= Grid point 36 (17/40) ======================= q-point: ( 0.00 0.38 0.14) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 6.24e-05 6.24e-05 6.24e-05 6.24e-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 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 56 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.112 ( 0.000 13.390 3.726) 13.899 1.226 ( 0.000 15.467 0.449) 15.473 1.344 ( 0.000 10.208 -0.111) 10.208 1.495 ( 0.000 6.023 1.454) 6.196 1.496 ( 0.000 0.112 4.781) 4.782 1.509 ( 0.000 3.949 0.035) 3.949 1.584 ( 0.000 4.243 2.594) 4.973 1.633 ( 0.000 -0.591 3.967) 4.011 1.698 ( 0.000 1.279 -0.494) 1.371 1.730 ( 0.000 -0.134 -1.943) 1.948 1.737 ( 0.000 -3.421 0.973) 3.556 1.768 ( 0.000 -3.920 0.193) 3.925 1.781 ( 0.000 5.128 -0.251) 5.134 1.907 ( 0.000 5.234 -0.821) 5.298 1.952 ( 0.000 -2.340 2.172) 3.193 2.054 ( 0.000 10.382 2.621) 10.708 2.097 ( 0.000 -4.211 -3.255) 5.322 2.143 ( 0.000 -3.207 -1.319) 3.468 2.167 ( 0.000 3.041 -0.238) 3.050 2.187 ( 0.000 -7.389 0.722) 7.424 2.220 ( 0.000 3.834 -1.432) 4.092 2.225 ( 0.000 7.452 -2.952) 8.015 2.279 ( 0.000 -0.177 -0.941) 0.958 2.294 ( 0.000 0.812 0.804) 1.143 2.342 ( 0.000 0.508 -0.647) 0.823 2.368 ( 0.000 0.026 -0.055) 0.061 2.385 ( 0.000 -1.514 -2.126) 2.610 2.517 ( 0.000 -1.426 0.637) 1.561 2.658 ( 0.000 -3.706 -0.141) 3.709 2.725 ( 0.000 -6.477 -0.659) 6.510 2.793 ( 0.000 9.939 1.859) 10.112 2.795 ( 0.000 -7.986 2.734) 8.441 2.931 ( 0.000 2.852 -0.220) 2.861 2.948 ( 0.000 -10.137 -0.476) 10.148 3.126 ( 0.000 -4.802 -0.296) 4.811 3.172 ( 0.000 -4.907 -1.262) 5.066 3.873 ( 0.000 9.997 0.778) 10.027 3.897 ( 0.000 10.752 0.688) 10.773 4.004 ( 0.000 15.446 0.250) 15.448 4.038 ( 0.000 15.560 0.277) 15.563 4.366 ( 0.000 -0.359 -4.330) 4.345 4.383 ( 0.000 -0.303 -4.132) 4.143 4.518 ( 0.000 -8.665 -1.133) 8.739 4.519 ( 0.000 -7.382 -0.400) 7.392 5.295 ( 0.000 21.223 -0.681) 21.234 5.296 ( 0.000 22.579 -1.405) 22.622 5.312 ( 0.000 24.775 -0.011) 24.775 5.361 ( 0.000 21.855 0.833) 21.871 5.684 ( 0.000 1.659 1.949) 2.560 5.718 ( 0.000 1.850 1.801) 2.582 6.090 ( 0.000 -2.256 0.510) 2.313 6.105 ( 0.000 -2.729 0.143) 2.733 6.686 ( 0.000 -2.351 1.732) 2.920 6.723 ( 0.000 -3.393 1.358) 3.655 7.044 ( 0.000 -10.680 -0.378) 10.686 7.117 ( 0.000 -11.506 -1.011) 11.550 7.789 ( 0.000 8.159 1.438) 8.285 7.844 ( 0.000 8.325 0.786) 8.362 8.169 ( 0.000 -8.848 1.832) 9.035 8.230 ( 0.000 -8.457 1.434) 8.578 8.999 ( 0.000 -0.221 1.062) 1.084 9.014 ( 0.000 -0.746 -0.209) 0.775 9.090 ( 0.000 -3.564 0.450) 3.593 9.099 ( 0.000 -4.077 1.283) 4.274 12.085 ( 0.000 -0.654 -0.185) 0.680 12.108 ( 0.000 -0.360 -0.455) 0.580 12.133 ( 0.000 0.748 -0.398) 0.847 12.133 ( 0.000 0.573 -0.396) 0.697 12.473 ( 0.000 -5.203 0.090) 5.204 12.486 ( 0.000 -5.380 -0.145) 5.382 12.535 ( 0.000 -8.367 -0.730) 8.399 12.551 ( 0.000 -8.445 -0.876) 8.491 12.761 ( 0.000 1.678 0.142) 1.684 12.767 ( 0.000 1.245 0.063) 1.246 12.828 ( 0.000 -0.730 0.012) 0.730 12.835 ( 0.000 -0.707 -0.004) 0.707 13.259 ( 0.000 -7.495 -0.012) 7.495 13.271 ( 0.000 -6.743 -0.084) 6.743 13.274 ( 0.000 -6.202 0.120) 6.203 13.300 ( 0.000 -5.974 -0.139) 5.975 13.835 ( 0.000 -1.536 0.347) 1.575 13.858 ( 0.000 -2.971 0.094) 2.972 13.939 ( 0.000 -8.138 0.054) 8.138 13.996 ( 0.000 -10.848 -0.632) 10.866 ======================= Grid point 37 (18/40) ======================= q-point: ( 0.33 0.38 0.14) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 6.24e-05 6.24e-05 6.24e-05 6.24e-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 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 84 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.136 ( 2.455 13.413 2.733) 13.907 1.184 ( -1.762 13.599 1.323) 13.776 1.275 ( -3.486 11.662 0.723) 12.193 1.346 ( -9.767 7.030 1.595) 12.139 1.514 ( 1.260 -0.918 -1.739) 2.335 1.553 ( 1.156 1.934 -0.068) 2.254 1.615 ( -2.297 -1.202 1.520) 3.005 1.630 ( 2.222 0.153 2.272) 3.182 1.662 ( -2.620 -2.234 -0.486) 3.477 1.684 ( 1.929 -0.454 3.214) 3.775 1.689 ( -2.742 0.961 1.692) 3.362 1.747 ( -2.982 -2.319 2.070) 4.308 1.798 ( 3.657 1.493 0.079) 3.951 1.887 ( -4.324 1.720 0.700) 4.706 2.040 ( 5.200 5.752 -2.730) 8.221 2.060 ( -0.363 0.166 0.963) 1.043 2.079 ( 0.248 6.309 1.682) 6.534 2.116 ( -3.054 2.182 0.493) 3.786 2.195 ( 1.224 -2.903 -0.367) 3.172 2.203 ( 1.370 4.640 -1.232) 4.992 2.207 ( 1.118 3.335 -0.960) 3.646 2.238 ( -1.408 0.321 -2.499) 2.886 2.299 ( 2.151 -0.108 -0.389) 2.188 2.312 ( 1.681 -1.769 -2.065) 3.197 2.329 ( 0.232 2.597 -1.599) 3.058 2.353 ( -1.599 0.092 0.084) 1.603 2.452 ( 3.002 -1.531 0.318) 3.385 2.498 ( -1.756 -1.806 0.438) 2.556 2.655 ( 0.584 -3.159 0.604) 3.269 2.678 ( -1.682 -5.089 0.627) 5.396 2.843 ( 3.552 7.198 0.690) 8.056 2.896 ( 0.881 1.956 0.706) 2.258 2.922 ( 3.122 -7.491 0.150) 8.117 2.967 ( 1.075 -10.723 -0.360) 10.783 3.101 ( -1.535 -4.083 -0.107) 4.363 3.128 ( -3.383 -4.443 -0.733) 5.632 3.887 ( 1.048 9.988 0.530) 10.057 3.900 ( -0.083 10.275 0.519) 10.288 4.015 ( 0.937 15.591 0.197) 15.620 4.032 ( -0.591 15.659 0.215) 15.672 4.375 ( 0.717 -0.426 -4.004) 4.090 4.385 ( -0.100 -0.279 -3.792) 3.804 4.513 ( -0.266 -8.252 -1.061) 8.324 4.514 ( -0.317 -7.579 -0.662) 7.615 5.295 ( 0.166 22.120 -1.023) 22.144 5.298 ( -0.081 22.322 -0.693) 22.333 5.324 ( 1.125 23.674 -0.151) 23.701 5.349 ( -1.059 22.402 0.451) 22.432 5.692 ( 0.741 1.747 1.963) 2.730 5.709 ( -0.775 1.838 1.886) 2.746 6.096 ( 0.440 -2.378 0.361) 2.445 6.103 ( -0.217 -2.611 0.182) 2.626 6.695 ( 0.767 -2.772 1.690) 3.336 6.713 ( -0.843 -3.290 1.506) 3.715 7.054 ( 1.096 -10.615 -0.561) 10.686 7.090 ( -2.105 -10.963 -0.876) 11.197 7.810 ( 1.634 7.822 1.212) 8.082 7.837 ( -0.815 7.959 0.882) 8.049 8.183 ( 1.266 -8.762 1.733) 9.021 8.213 ( -1.423 -8.553 1.543) 8.807 9.001 ( 0.240 -0.250 0.787) 0.860 9.008 ( -0.404 -0.503 0.149) 0.662 9.094 ( 0.254 -3.826 0.625) 3.885 9.098 ( -0.099 -4.069 1.040) 4.201 12.090 ( 0.435 -0.572 -0.235) 0.756 12.101 ( -0.572 -0.411 -0.361) 0.792 12.134 ( 0.077 0.643 -0.416) 0.770 12.134 ( 0.040 0.622 -0.403) 0.742 12.476 ( 0.276 -5.263 0.040) 5.270 12.482 ( -0.286 -5.359 -0.075) 5.367 12.539 ( 0.385 -8.365 -0.775) 8.410 12.548 ( -0.350 -8.412 -0.849) 8.462 12.763 ( 0.125 1.589 0.118) 1.598 12.766 ( -0.126 1.372 0.079) 1.380 12.829 ( 0.165 -0.705 0.004) 0.724 12.833 ( -0.168 -0.695 -0.005) 0.716 13.262 ( 0.316 -7.590 -0.042) 7.597 13.269 ( -0.257 -7.755 -0.120) 7.760 13.280 ( 0.600 -5.345 0.105) 5.380 13.294 ( -0.601 -5.749 -0.058) 5.781 13.839 ( 0.417 -1.839 0.304) 1.910 13.850 ( -0.594 -2.537 0.190) 2.612 13.955 ( 1.321 -8.912 -0.155) 9.010 13.983 ( -1.198 -10.246 -0.486) 10.327 ======================= Grid point 39 (19/40) ======================= q-point: ( 0.00 -0.50 0.14) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 6.24e-05 6.24e-05 6.24e-05 6.24e-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 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 36 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.328 ( 0.000 -7.167 -0.401) 7.178 1.328 ( 0.000 7.167 -0.401) 7.178 1.478 ( 0.000 -4.196 -2.831) 5.062 1.478 ( 0.000 4.196 -2.831) 5.062 1.544 ( 0.000 -7.327 3.583) 8.156 1.544 ( 0.000 7.327 3.583) 8.156 1.609 ( 0.000 -3.405 3.218) 4.685 1.609 ( 0.000 3.405 3.218) 4.685 1.676 ( 0.000 -2.882 1.156) 3.105 1.676 ( 0.000 2.882 1.156) 3.105 1.808 ( 0.000 -0.076 -0.915) 0.918 1.808 ( 0.000 0.076 -0.915) 0.918 1.912 ( 0.000 -6.673 -0.979) 6.745 1.912 ( 0.000 6.673 -0.979) 6.745 1.922 ( 0.000 -5.726 3.378) 6.648 1.922 ( 0.000 5.726 3.378) 6.648 2.104 ( 0.000 -3.078 -2.263) 3.820 2.104 ( 0.000 3.078 -2.263) 3.820 2.186 ( 0.000 -2.979 -0.065) 2.980 2.186 ( 0.000 2.979 -0.065) 2.980 2.253 ( 0.000 -0.666 -1.373) 1.526 2.253 ( 0.000 0.666 -1.373) 1.526 2.331 ( 0.000 -2.018 -0.145) 2.023 2.331 ( 0.000 2.018 -0.145) 2.023 2.383 ( 0.000 -1.781 -0.540) 1.862 2.383 ( 0.000 1.781 -0.540) 1.862 2.436 ( 0.000 -7.957 1.235) 8.053 2.436 ( 0.000 7.957 1.235) 8.053 2.633 ( 0.000 -0.671 -0.688) 0.961 2.633 ( 0.000 0.671 -0.688) 0.961 2.736 ( 0.000 -7.566 1.470) 7.707 2.736 ( 0.000 7.566 1.470) 7.707 2.995 ( 0.000 -7.990 0.139) 7.992 2.995 ( 0.000 7.990 0.139) 7.992 3.051 ( 0.000 -6.703 -0.317) 6.711 3.051 ( 0.000 6.703 -0.317) 6.711 4.055 ( 0.000 -6.888 0.333) 6.896 4.055 ( 0.000 6.888 0.333) 6.896 4.090 ( 0.000 -7.174 0.421) 7.187 4.090 ( 0.000 7.174 0.421) 7.187 4.379 ( 0.000 -1.684 -3.894) 4.242 4.379 ( 0.000 1.684 -3.894) 4.242 4.422 ( 0.000 -1.408 -1.872) 2.343 4.422 ( 0.000 1.408 -1.872) 2.343 5.551 ( 0.000 -0.177 -0.957) 0.973 5.551 ( 0.000 0.177 -0.957) 0.973 5.562 ( 0.000 -1.460 -0.474) 1.535 5.562 ( 0.000 1.460 -0.474) 1.535 5.887 ( 0.000 -11.672 1.878) 11.822 5.887 ( 0.000 11.672 1.878) 11.822 5.919 ( 0.000 -9.615 2.669) 9.979 5.919 ( 0.000 9.615 2.669) 9.979 6.801 ( 0.000 -10.240 0.167) 10.241 6.801 ( 0.000 10.240 0.167) 10.241 6.835 ( 0.000 -14.014 0.039) 14.014 6.835 ( 0.000 14.014 0.039) 14.014 7.967 ( 0.000 -8.324 0.904) 8.372 7.967 ( 0.000 8.324 0.904) 8.372 8.043 ( 0.000 -8.591 1.699) 8.757 8.043 ( 0.000 8.591 1.699) 8.757 9.019 ( 0.000 -0.788 0.703) 1.056 9.019 ( 0.000 0.788 0.703) 1.056 9.035 ( 0.000 -0.170 0.744) 0.763 9.035 ( 0.000 0.170 0.744) 0.763 12.134 ( 0.000 -3.005 -0.411) 3.033 12.134 ( 0.000 3.005 -0.411) 3.033 12.150 ( 0.000 -1.762 -0.596) 1.860 12.150 ( 0.000 1.762 -0.596) 1.860 12.409 ( 0.000 -1.083 -0.500) 1.193 12.409 ( 0.000 1.083 -0.500) 1.193 12.415 ( 0.000 -2.476 -0.384) 2.506 12.415 ( 0.000 2.476 -0.384) 2.506 12.803 ( 0.000 -1.406 -0.013) 1.406 12.803 ( 0.000 1.406 -0.013) 1.406 12.809 ( 0.000 -1.649 0.102) 1.653 12.809 ( 0.000 1.649 0.102) 1.653 13.196 ( 0.000 -1.213 0.077) 1.216 13.196 ( 0.000 1.213 0.077) 1.216 13.208 ( 0.000 -1.677 -0.023) 1.677 13.208 ( 0.000 1.677 -0.023) 1.677 13.847 ( 0.000 -1.739 0.160) 1.746 13.847 ( 0.000 1.739 0.160) 1.746 13.857 ( 0.000 -3.792 0.045) 3.792 13.857 ( 0.000 3.792 0.045) 3.792 ======================= Grid point 41 (20/40) ======================= q-point: ( 0.33 -0.50 0.14) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 6.24e-05 6.24e-05 6.24e-05 6.24e-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 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 53 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.332 ( 1.218 -4.363 -0.442) 4.552 1.332 ( 1.218 4.363 -0.442) 4.552 1.414 ( -6.246 -5.638 -0.433) 8.425 1.414 ( -6.246 5.638 -0.433) 8.425 1.509 ( 0.644 -5.486 -0.300) 5.532 1.509 ( 0.644 5.486 -0.300) 5.532 1.580 ( -5.871 -3.673 -2.275) 7.289 1.580 ( -5.871 3.673 -2.275) 7.289 1.652 ( 2.754 -2.937 4.139) 5.774 1.652 ( 2.754 2.937 4.139) 5.774 1.720 ( -3.987 -1.852 2.999) 5.322 1.720 ( -3.987 1.852 2.999) 5.322 1.950 ( 2.635 -10.305 2.568) 10.943 1.950 ( 2.635 10.305 2.568) 10.943 1.980 ( 0.467 -7.463 0.990) 7.543 1.980 ( 0.467 7.463 0.990) 7.543 2.144 ( 2.866 -4.509 -1.838) 5.650 2.144 ( 2.866 4.509 -1.838) 5.650 2.187 ( -0.760 -3.057 -1.145) 3.351 2.187 ( -0.760 3.057 -1.145) 3.351 2.270 ( 1.247 -2.637 -1.153) 3.137 2.270 ( 1.247 2.637 -1.153) 3.137 2.296 ( -1.826 -2.054 -0.308) 2.765 2.296 ( -1.826 2.054 -0.308) 2.765 2.398 ( 1.763 -2.945 -0.917) 3.552 2.398 ( 1.763 2.945 -0.917) 3.552 2.432 ( -1.050 -4.868 -0.235) 4.986 2.432 ( -1.050 4.868 -0.235) 4.986 2.700 ( 4.526 -7.032 0.473) 8.376 2.700 ( 4.526 7.032 0.473) 8.376 2.749 ( 0.141 -8.038 1.190) 8.127 2.749 ( 0.141 8.038 1.190) 8.127 2.992 ( 0.142 -6.688 0.211) 6.693 2.992 ( 0.142 6.688 0.211) 6.693 3.021 ( -2.329 -6.031 -0.144) 6.466 3.021 ( -2.329 6.031 -0.144) 6.466 4.068 ( 1.022 -6.862 0.273) 6.943 4.068 ( 1.022 6.862 0.273) 6.943 4.086 ( -0.514 -6.980 0.322) 7.006 4.086 ( -0.514 6.980 0.322) 7.006 4.391 ( 1.020 -1.861 -3.300) 3.924 4.391 ( 1.020 1.861 -3.300) 3.924 4.413 ( -0.876 -1.685 -2.277) 2.965 4.413 ( -0.876 1.685 -2.277) 2.965 5.554 ( 0.250 -0.849 -0.835) 1.217 5.554 ( 0.250 0.849 -0.835) 1.217 5.559 ( -0.231 -1.297 -0.595) 1.446 5.559 ( -0.231 1.297 -0.595) 1.446 5.897 ( 0.830 -11.152 2.056) 11.371 5.897 ( 0.830 11.152 2.056) 11.371 5.913 ( -0.605 -10.136 2.458) 10.447 5.913 ( -0.605 10.136 2.458) 10.447 6.806 ( 0.499 -11.106 0.105) 11.118 6.806 ( 0.499 11.106 0.105) 11.118 6.823 ( -0.999 -12.967 0.035) 13.006 6.823 ( -0.999 12.967 0.035) 13.006 7.987 ( 1.763 -8.219 1.115) 8.480 7.987 ( 1.763 8.219 1.115) 8.480 8.025 ( -1.621 -8.384 1.510) 8.671 8.025 ( -1.621 8.384 1.510) 8.671 9.023 ( 0.356 -0.674 0.723) 1.050 9.023 ( 0.356 0.674 0.723) 1.050 9.031 ( -0.372 -0.396 0.744) 0.921 9.031 ( -0.372 0.396 0.744) 0.921 12.138 ( 0.350 -2.789 -0.451) 2.847 12.138 ( 0.350 2.789 -0.451) 2.847 12.146 ( -0.382 -2.200 -0.543) 2.298 12.146 ( -0.382 2.200 -0.543) 2.298 12.411 ( 0.136 -1.521 -0.472) 1.599 12.411 ( 0.136 1.521 -0.472) 1.599 12.413 ( -0.111 -2.186 -0.415) 2.228 12.413 ( -0.111 2.186 -0.415) 2.228 12.805 ( 0.141 -1.461 0.009) 1.467 12.805 ( 0.141 1.461 0.009) 1.467 12.808 ( -0.114 -1.584 0.067) 1.589 12.808 ( -0.114 1.584 0.067) 1.589 13.199 ( 0.283 -1.333 0.054) 1.364 13.199 ( 0.283 1.333 0.054) 1.364 13.205 ( -0.266 -1.561 0.004) 1.583 13.205 ( -0.266 1.561 0.004) 1.583 13.849 ( 0.192 -2.336 0.131) 2.347 13.849 ( 0.192 2.336 0.131) 2.347 13.854 ( -0.230 -3.336 0.073) 3.345 13.854 ( -0.230 3.336 0.073) 3.345 ======================= Grid point 54 (21/40) ======================= q-point: ( 0.00 0.00 0.29) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 6.24e-05 6.24e-05 6.24e-05 6.24e-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 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 40 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.587 ( 0.000 0.000 13.798) 13.798 0.756 ( 0.000 0.000 16.388) 16.388 1.185 ( 0.000 0.000 22.853) 22.853 1.190 ( 0.000 0.000 10.423) 10.423 1.248 ( 0.000 0.000 -4.789) 4.789 1.292 ( 0.000 0.000 6.283) 6.283 1.414 ( 0.000 0.000 2.883) 2.883 1.425 ( 0.000 0.000 -3.432) 3.432 1.455 ( 0.000 0.000 6.201) 6.201 1.543 ( 0.000 0.000 -0.166) 0.166 1.696 ( 0.000 0.000 -2.054) 2.054 1.749 ( 0.000 0.000 8.180) 8.180 1.822 ( 0.000 0.000 -5.237) 5.237 1.867 ( 0.000 0.000 -4.464) 4.464 1.892 ( 0.000 0.000 -4.465) 4.465 1.906 ( 0.000 0.000 0.543) 0.543 1.944 ( 0.000 0.000 -1.610) 1.610 2.000 ( 0.000 0.000 -1.499) 1.499 2.071 ( 0.000 0.000 -0.504) 0.504 2.075 ( 0.000 0.000 -2.987) 2.987 2.150 ( 0.000 0.000 -1.421) 1.421 2.156 ( 0.000 0.000 -1.293) 1.293 2.182 ( 0.000 0.000 1.636) 1.636 2.236 ( 0.000 0.000 0.029) 0.029 2.281 ( 0.000 0.000 -0.582) 0.582 2.356 ( 0.000 0.000 -1.064) 1.064 2.456 ( 0.000 0.000 -6.171) 6.171 2.478 ( 0.000 0.000 5.359) 5.359 2.500 ( 0.000 0.000 0.276) 0.276 2.527 ( 0.000 0.000 -1.609) 1.609 2.752 ( 0.000 0.000 2.256) 2.256 2.844 ( 0.000 0.000 0.795) 0.795 3.024 ( 0.000 0.000 -0.029) 0.029 3.086 ( 0.000 0.000 -2.267) 2.267 3.156 ( 0.000 0.000 0.761) 0.761 3.210 ( 0.000 0.000 -0.506) 0.506 3.224 ( 0.000 0.000 0.096) 0.096 3.249 ( 0.000 0.000 -0.932) 0.932 3.652 ( 0.000 0.000 0.049) 0.049 3.654 ( 0.000 0.000 2.596) 2.596 3.665 ( 0.000 0.000 -0.234) 0.234 3.708 ( 0.000 0.000 0.077) 0.077 4.304 ( 0.000 0.000 -6.084) 6.084 4.340 ( 0.000 0.000 -7.500) 7.500 4.752 ( 0.000 0.000 0.363) 0.363 4.763 ( 0.000 0.000 -0.114) 0.114 4.954 ( 0.000 0.000 -2.096) 2.096 5.026 ( 0.000 0.000 -3.185) 3.185 5.705 ( 0.000 0.000 1.884) 1.884 5.716 ( 0.000 0.000 1.517) 1.517 6.238 ( 0.000 0.000 -0.129) 0.129 6.252 ( 0.000 0.000 -0.902) 0.902 6.831 ( 0.000 0.000 2.775) 2.775 6.839 ( 0.000 0.000 2.490) 2.490 7.261 ( 0.000 0.000 -1.298) 1.298 7.299 ( 0.000 0.000 -2.069) 2.069 7.632 ( 0.000 0.000 1.238) 1.238 7.641 ( 0.000 0.000 0.975) 0.975 8.453 ( 0.000 0.000 1.961) 1.961 8.476 ( 0.000 0.000 1.927) 1.927 9.082 ( 0.000 0.000 -0.876) 0.876 9.088 ( 0.000 0.000 -0.001) 0.001 9.208 ( 0.000 0.000 0.865) 0.865 9.252 ( 0.000 0.000 0.109) 0.109 12.316 ( 0.000 0.000 0.646) 0.646 12.317 ( 0.000 0.000 0.703) 0.703 12.522 ( 0.000 0.000 0.733) 0.733 12.523 ( 0.000 0.000 0.598) 0.598 12.642 ( 0.000 0.000 -0.854) 0.854 12.643 ( 0.000 0.000 -0.437) 0.437 12.667 ( 0.000 0.000 0.193) 0.193 12.671 ( 0.000 0.000 0.068) 0.068 12.702 ( 0.000 0.000 -1.453) 1.453 12.704 ( 0.000 0.000 -1.113) 1.113 12.834 ( 0.000 0.000 0.083) 0.083 12.836 ( 0.000 0.000 0.037) 0.037 13.387 ( 0.000 0.000 -0.083) 0.083 13.410 ( 0.000 0.000 -0.725) 0.725 13.549 ( 0.000 0.000 0.519) 0.519 13.559 ( 0.000 0.000 0.239) 0.239 14.204 ( 0.000 0.000 0.101) 0.101 14.239 ( 0.000 0.000 -0.751) 0.751 14.462 ( 0.000 0.000 -0.321) 0.321 14.556 ( 0.000 0.000 -3.026) 3.026 ======================= Grid point 55 (22/40) ======================= q-point: ( 0.33 0.00 0.29) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 6.24e-05 6.24e-05 6.24e-05 6.24e-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 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 55 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.623 ( 7.867 0.000 14.228) 16.258 0.863 ( 9.614 0.000 13.183) 16.316 0.925 ( -17.696 0.000 11.781) 21.259 1.108 ( -13.273 0.000 8.365) 15.689 1.309 ( 8.301 0.000 15.613) 17.683 1.368 ( 3.110 0.000 -0.443) 3.141 1.379 ( 8.389 0.000 -4.937) 9.734 1.461 ( -5.307 0.000 -0.416) 5.324 1.553 ( -0.418 0.000 7.720) 7.731 1.581 ( -5.115 0.000 1.716) 5.395 1.651 ( 9.506 0.000 -0.612) 9.526 1.753 ( 1.828 0.000 -1.164) 2.167 1.791 ( -3.670 0.000 -0.430) 3.695 1.838 ( -1.839 0.000 -4.628) 4.980 1.840 ( -3.815 0.000 -3.369) 5.090 1.866 ( -2.358 0.000 -4.078) 4.710 1.868 ( -8.234 0.000 -0.882) 8.282 1.879 ( -4.820 0.000 0.859) 4.896 2.036 ( 4.781 0.000 1.157) 4.919 2.119 ( -2.488 0.000 1.078) 2.711 2.160 ( 1.767 0.000 -0.255) 1.785 2.187 ( -0.073 0.000 -0.083) 0.111 2.190 ( 0.940 0.000 0.945) 1.333 2.218 ( -1.511 0.000 0.167) 1.520 2.343 ( 3.894 0.000 -1.865) 4.317 2.381 ( -0.086 0.000 -1.037) 1.041 2.452 ( 1.981 0.000 -2.555) 3.233 2.490 ( -1.183 0.000 -0.348) 1.233 2.553 ( 5.211 0.000 0.103) 5.212 2.651 ( 1.482 0.000 -1.302) 1.972 2.677 ( 1.963 0.000 1.137) 2.268 2.814 ( -4.882 0.000 -1.886) 5.234 3.085 ( 4.449 0.000 0.505) 4.477 3.121 ( 1.323 0.000 -0.674) 1.485 3.164 ( 0.749 0.000 0.421) 0.859 3.187 ( -1.394 0.000 -0.123) 1.399 3.241 ( 0.768 0.000 -0.237) 0.804 3.250 ( -0.086 0.000 -0.652) 0.658 3.651 ( -0.127 0.000 1.553) 1.558 3.655 ( 0.287 0.000 0.001) 0.287 3.662 ( -0.310 0.000 -0.139) 0.339 3.671 ( -2.281 0.000 0.565) 2.350 4.333 ( 1.865 0.000 -5.673) 5.971 4.349 ( 0.355 0.000 -6.258) 6.268 4.754 ( 0.239 0.000 0.230) 0.332 4.760 ( -0.266 0.000 -0.008) 0.266 4.960 ( 0.889 0.000 -2.660) 2.805 4.996 ( -2.296 0.000 -3.176) 3.919 5.708 ( 0.291 0.000 1.811) 1.835 5.714 ( -0.223 0.000 1.628) 1.643 6.242 ( 0.335 0.000 -0.394) 0.517 6.248 ( -0.264 0.000 -0.723) 0.769 6.833 ( 0.169 0.000 2.692) 2.697 6.837 ( -0.204 0.000 2.549) 2.557 7.261 ( 0.383 0.000 -1.005) 1.076 7.283 ( -1.424 0.000 -1.363) 1.971 7.637 ( 1.545 0.000 0.396) 1.595 7.662 ( -0.002 0.000 -0.551) 0.551 8.461 ( 0.579 0.000 1.988) 2.070 8.471 ( -0.388 0.000 2.030) 2.067 9.081 ( -0.009 0.000 -0.555) 0.555 9.084 ( -0.243 0.000 -0.106) 0.265 9.221 ( 1.050 0.000 0.634) 1.227 9.242 ( -0.882 0.000 0.357) 0.952 12.316 ( 0.022 0.000 0.662) 0.662 12.317 ( -0.022 0.000 0.690) 0.690 12.522 ( 0.032 0.000 0.697) 0.698 12.523 ( -0.036 0.000 0.629) 0.630 12.644 ( 0.206 0.000 -0.509) 0.549 12.646 ( 0.118 0.000 -0.410) 0.427 12.668 ( 0.101 0.000 0.166) 0.195 12.670 ( -0.082 0.000 0.104) 0.133 12.699 ( -0.141 0.000 -1.501) 1.508 12.701 ( -0.246 0.000 -1.390) 1.411 12.834 ( 0.040 0.000 0.069) 0.080 12.835 ( -0.054 0.000 0.046) 0.071 13.393 ( 0.542 0.000 -0.244) 0.595 13.405 ( -0.512 0.000 -0.564) 0.762 13.552 ( 0.221 0.000 0.448) 0.500 13.557 ( -0.220 0.000 0.308) 0.379 14.210 ( 0.677 0.000 0.024) 0.677 14.228 ( -0.888 0.000 -0.472) 1.006 14.488 ( 2.169 0.000 -1.139) 2.450 14.534 ( -1.957 0.000 -2.454) 3.139 ======================= Grid point 57 (23/40) ======================= q-point: ( 0.00 0.12 0.29) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 6.24e-05 6.24e-05 6.24e-05 6.24e-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 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 56 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.694 ( 0.000 10.802 10.759) 15.246 0.907 ( 0.000 8.446 13.857) 16.229 1.156 ( 0.000 0.078 7.026) 7.026 1.235 ( 0.000 1.239 -3.403) 3.621 1.326 ( 0.000 11.924 15.195) 19.315 1.423 ( 0.000 8.722 5.635) 10.384 1.433 ( 0.000 3.288 7.126) 7.848 1.556 ( 0.000 7.566 3.154) 8.197 1.583 ( 0.000 6.091 -0.528) 6.114 1.644 ( 0.000 11.826 -1.822) 11.965 1.713 ( 0.000 1.621 -1.841) 2.453 1.750 ( 0.000 0.490 5.289) 5.311 1.781 ( 0.000 -2.466 -3.400) 4.200 1.858 ( 0.000 -1.773 -0.774) 1.934 1.907 ( 0.000 -1.217 -1.973) 2.318 1.924 ( 0.000 0.994 -3.640) 3.773 1.978 ( 0.000 3.066 -0.650) 3.134 2.020 ( 0.000 2.783 -2.421) 3.689 2.060 ( 0.000 -0.788 -2.693) 2.806 2.070 ( 0.000 -0.264 1.499) 1.522 2.156 ( 0.000 1.245 -2.883) 3.141 2.163 ( 0.000 1.361 -1.578) 2.084 2.278 ( 0.000 0.017 -0.791) 0.791 2.316 ( 0.000 -1.300 -1.432) 1.934 2.424 ( 0.000 0.089 -3.895) 3.896 2.428 ( 0.000 9.729 2.078) 9.948 2.483 ( 0.000 4.573 -2.142) 5.050 2.492 ( 0.000 -3.310 -1.127) 3.497 2.534 ( 0.000 17.006 1.694) 17.090 2.547 ( 0.000 20.173 2.747) 20.359 2.704 ( 0.000 -3.130 4.173) 5.217 2.838 ( 0.000 -0.396 0.701) 0.805 2.993 ( 0.000 -1.811 0.240) 1.827 3.041 ( 0.000 -0.886 -0.878) 1.248 3.180 ( 0.000 -3.376 0.011) 3.376 3.201 ( 0.000 1.904 0.271) 1.923 3.211 ( 0.000 -3.263 -1.201) 3.477 3.269 ( 0.000 4.234 -1.581) 4.520 3.657 ( 0.000 3.302 1.599) 3.668 3.681 ( 0.000 2.164 0.495) 2.220 3.994 ( 0.000 28.725 0.744) 28.735 4.000 ( 0.000 28.852 0.408) 28.855 4.294 ( 0.000 -0.932 -5.982) 6.054 4.323 ( 0.000 -1.567 -7.037) 7.209 4.742 ( 0.000 -2.524 -0.058) 2.524 4.744 ( 0.000 -1.466 -0.145) 1.473 4.944 ( 0.000 -0.317 -2.233) 2.255 5.002 ( 0.000 -1.549 -2.887) 3.276 5.718 ( 0.000 1.135 1.725) 2.065 5.720 ( 0.000 0.219 1.631) 1.646 6.203 ( 0.000 -3.186 -0.122) 3.188 6.215 ( 0.000 -3.393 -0.764) 3.478 6.843 ( 0.000 0.756 2.513) 2.624 6.845 ( 0.000 0.163 2.485) 2.490 7.241 ( 0.000 -2.057 -1.136) 2.349 7.286 ( 0.000 -1.477 -2.085) 2.555 7.646 ( 0.000 1.644 1.592) 2.288 7.663 ( 0.000 2.372 0.973) 2.564 8.429 ( 0.000 -2.524 2.156) 3.319 8.456 ( 0.000 -2.063 1.905) 2.808 9.068 ( 0.000 -1.417 -0.737) 1.597 9.073 ( 0.000 -1.436 0.143) 1.443 9.199 ( 0.000 -0.984 0.921) 1.348 9.237 ( 0.000 -1.523 0.525) 1.611 12.271 ( 0.000 -4.655 0.281) 4.663 12.272 ( 0.000 -4.691 0.304) 4.701 12.394 ( 0.000 -10.352 0.271) 10.355 12.398 ( 0.000 -10.073 0.125) 10.074 12.567 ( 0.000 -3.225 0.246) 3.235 12.571 ( 0.000 -2.912 0.151) 2.916 12.709 ( 0.000 0.498 -0.996) 1.114 12.721 ( 0.000 0.130 -1.229) 1.236 12.738 ( 0.000 2.174 -0.111) 2.177 12.750 ( 0.000 1.949 -0.324) 1.976 12.832 ( 0.000 0.033 0.054) 0.063 12.835 ( 0.000 0.127 0.023) 0.130 13.382 ( 0.000 -0.570 0.056) 0.572 13.408 ( 0.000 -0.452 -0.630) 0.775 13.527 ( 0.000 -2.574 0.423) 2.609 13.537 ( 0.000 -2.578 0.162) 2.583 14.114 ( 0.000 -8.475 0.304) 8.481 14.150 ( 0.000 -8.402 -0.686) 8.430 14.371 ( 0.000 -8.959 -0.239) 8.962 14.459 ( 0.000 -9.563 -2.775) 9.958 ======================= Grid point 58 (24/40) ======================= q-point: ( 0.33 0.12 0.29) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 6.24e-05 6.24e-05 6.24e-05 6.24e-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 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 84 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.724 ( 6.436 10.062 11.741) 16.749 0.960 ( -6.825 4.610 11.433) 14.091 1.006 ( 0.052 6.879 10.225) 12.324 1.184 ( -9.026 3.209 6.315) 11.474 1.378 ( 4.134 6.353 3.840) 8.497 1.401 ( 0.938 3.188 -1.167) 3.522 1.497 ( 1.264 10.025 2.350) 10.374 1.502 ( 1.625 7.159 2.692) 7.819 1.592 ( 2.484 3.485 1.422) 4.509 1.633 ( -3.953 5.249 3.793) 7.586 1.765 ( 3.469 4.080 -1.918) 5.689 1.769 ( 1.456 -0.074 -1.768) 2.291 1.803 ( 0.421 0.518 1.012) 1.213 1.838 ( -3.845 1.289 -4.044) 5.727 1.851 ( -1.141 -1.439 0.042) 1.837 1.863 ( -5.883 3.437 -1.534) 6.984 1.885 ( -5.813 1.911 -0.460) 6.137 1.902 ( -3.674 2.554 -2.083) 4.936 2.047 ( 3.951 0.963 1.748) 4.426 2.118 ( -1.463 -0.141 1.278) 1.948 2.161 ( 1.156 0.508 -1.053) 1.644 2.186 ( -0.443 0.810 -0.591) 1.096 2.317 ( 2.562 -1.372 -1.635) 3.334 2.335 ( 0.321 0.219 -1.169) 1.232 2.421 ( 2.101 2.902 -1.726) 3.977 2.459 ( -1.660 3.681 -1.052) 4.173 2.488 ( 1.054 16.139 -0.800) 16.194 2.499 ( 0.392 10.901 -0.366) 10.915 2.576 ( 3.310 9.596 1.688) 10.290 2.628 ( 2.808 1.096 -0.368) 3.037 2.681 ( 1.723 0.981 1.955) 2.785 2.791 ( -4.584 -1.078 -0.797) 4.776 3.043 ( 3.105 -2.623 0.689) 4.123 3.066 ( 1.107 -2.374 0.594) 2.686 3.183 ( 0.575 -1.490 0.198) 1.609 3.196 ( -0.282 2.066 0.202) 2.095 3.225 ( 1.146 -2.335 -1.102) 2.825 3.257 ( -1.297 1.909 -1.320) 2.658 3.656 ( -0.121 3.414 0.876) 3.527 3.664 ( -0.954 2.936 0.348) 3.107 3.991 ( -0.107 28.818 0.487) 28.822 3.994 ( -0.338 28.940 0.368) 28.944 4.321 ( 1.730 -1.065 -5.453) 5.819 4.334 ( 0.513 -1.323 -5.922) 6.090 4.739 ( -0.145 -2.479 -0.067) 2.484 4.740 ( -0.261 -2.040 -0.078) 2.058 4.950 ( 0.759 -0.321 -2.636) 2.761 4.979 ( -1.778 -0.938 -2.958) 3.576 5.719 ( 0.060 0.853 1.721) 1.922 5.720 ( -0.008 0.486 1.679) 1.748 6.207 ( 0.295 -3.242 -0.363) 3.275 6.213 ( -0.197 -3.319 -0.657) 3.389 6.844 ( 0.082 0.676 2.509) 2.600 6.845 ( -0.034 0.374 2.498) 2.526 7.242 ( 0.448 -1.924 -0.971) 2.201 7.266 ( -1.572 -1.793 -1.403) 2.767 7.656 ( 1.311 2.001 0.709) 2.495 7.676 ( -0.014 1.648 0.007) 1.648 8.437 ( 0.665 -2.452 2.149) 3.328 8.450 ( -0.522 -2.199 2.063) 3.060 9.067 ( -0.021 -1.423 -0.423) 1.485 9.069 ( -0.240 -1.435 0.024) 1.455 9.211 ( 0.948 -1.090 0.747) 1.626 9.229 ( -0.702 -1.337 0.599) 1.625 12.272 ( 0.022 -4.652 0.295) 4.661 12.272 ( -0.008 -4.669 0.308) 4.679 12.395 ( 0.095 -10.295 0.231) 10.298 12.397 ( -0.095 -10.155 0.158) 10.157 12.568 ( 0.100 -3.148 0.246) 3.160 12.570 ( -0.089 -3.000 0.195) 3.008 12.714 ( 0.458 0.370 -1.018) 1.176 12.722 ( -0.124 -0.184 -1.260) 1.280 12.736 ( 0.085 2.538 -0.093) 2.542 12.744 ( -0.480 2.059 -0.321) 2.139 12.832 ( 0.069 0.057 0.056) 0.105 12.834 ( -0.085 0.104 0.036) 0.139 13.389 ( 0.571 -0.544 -0.114) 0.797 13.402 ( -0.546 -0.485 -0.456) 0.861 13.530 ( 0.224 -2.564 0.352) 2.598 13.535 ( -0.208 -2.564 0.218) 2.581 14.121 ( 0.723 -8.429 0.145) 8.462 14.140 ( -0.907 -8.422 -0.360) 8.478 14.395 ( 2.028 -9.132 -1.000) 9.408 14.439 ( -1.840 -9.430 -2.236) 9.865 ======================= Grid point 60 (25/40) ======================= q-point: ( 0.00 0.25 0.29) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 6.24e-05 6.24e-05 6.24e-05 6.24e-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 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 58 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.968 ( 0.000 15.981 6.049) 17.087 1.052 ( 0.000 7.683 10.268) 12.824 1.214 ( 0.000 5.411 2.870) 6.125 1.332 ( 0.000 7.969 -2.678) 8.406 1.464 ( 0.000 4.535 4.452) 6.355 1.552 ( 0.000 3.983 4.056) 5.684 1.557 ( 0.000 5.535 4.757) 7.298 1.671 ( 0.000 3.448 1.772) 3.876 1.688 ( 0.000 4.536 2.184) 5.035 1.720 ( 0.000 -2.173 -0.313) 2.195 1.731 ( 0.000 -2.426 -1.180) 2.697 1.786 ( 0.000 3.276 1.820) 3.748 1.797 ( 0.000 1.986 1.005) 2.225 1.866 ( 0.000 -1.865 0.253) 1.882 1.925 ( 0.000 9.934 -3.461) 10.520 1.942 ( 0.000 4.925 0.519) 4.952 2.038 ( 0.000 0.670 1.361) 1.517 2.051 ( 0.000 -0.147 -2.669) 2.673 2.083 ( 0.000 4.018 2.077) 4.523 2.090 ( 0.000 3.618 -3.555) 5.073 2.178 ( 0.000 -0.007 -2.817) 2.817 2.202 ( 0.000 2.209 -2.139) 3.075 2.272 ( 0.000 -1.925 -0.658) 2.035 2.284 ( 0.000 0.561 -1.387) 1.496 2.378 ( 0.000 -2.925 -3.220) 4.351 2.394 ( 0.000 -5.391 0.701) 5.437 2.453 ( 0.000 -2.164 2.270) 3.136 2.507 ( 0.000 1.294 -1.168) 1.743 2.701 ( 0.000 3.979 4.734) 6.184 2.752 ( 0.000 -3.355 0.103) 3.356 2.825 ( 0.000 -3.541 -1.329) 3.782 2.842 ( 0.000 1.508 0.791) 1.703 3.058 ( 0.000 -8.213 0.868) 8.259 3.106 ( 0.000 -6.849 -0.916) 6.910 3.141 ( 0.000 7.319 -1.585) 7.489 3.155 ( 0.000 1.514 -1.062) 1.849 3.478 ( 0.000 32.886 1.850) 32.938 3.517 ( 0.000 28.685 0.819) 28.696 3.760 ( 0.000 7.340 1.362) 7.465 3.761 ( 0.000 6.680 1.264) 6.799 4.274 ( 0.000 -0.892 -5.771) 5.840 4.291 ( 0.000 -1.421 -6.328) 6.485 4.647 ( 0.000 6.136 -0.919) 6.205 4.653 ( 0.000 -5.783 -0.361) 5.794 4.674 ( 0.000 37.056 0.481) 37.059 4.699 ( 0.000 24.376 -0.094) 24.376 4.991 ( 0.000 6.960 -1.796) 7.188 5.035 ( 0.000 7.235 -1.837) 7.464 5.720 ( 0.000 -0.135 1.972) 1.977 5.737 ( 0.000 0.712 1.637) 1.785 6.135 ( 0.000 -3.198 -0.137) 3.201 6.143 ( 0.000 -3.396 -0.656) 3.459 6.821 ( 0.000 -3.190 2.610) 4.122 6.834 ( 0.000 -2.257 2.065) 3.060 7.177 ( 0.000 -4.834 -0.741) 4.891 7.233 ( 0.000 -4.456 -1.992) 4.881 7.704 ( 0.000 4.499 1.940) 4.899 7.735 ( 0.000 5.067 0.948) 5.155 8.354 ( 0.000 -5.351 2.483) 5.899 8.392 ( 0.000 -4.754 1.776) 5.075 9.035 ( 0.000 -1.745 -0.359) 1.782 9.040 ( 0.000 -1.654 0.501) 1.728 9.167 ( 0.000 -2.472 1.004) 2.668 9.195 ( 0.000 -2.902 0.956) 3.055 12.162 ( 0.000 -5.567 -0.071) 5.568 12.163 ( 0.000 -5.223 -0.166) 5.225 12.194 ( 0.000 -8.646 -0.086) 8.646 12.203 ( 0.000 -8.665 -0.277) 8.670 12.534 ( 0.000 -1.116 0.424) 1.193 12.542 ( 0.000 -1.033 0.178) 1.048 12.656 ( 0.000 -5.485 -0.992) 5.574 12.666 ( 0.000 -5.384 -1.269) 5.531 12.756 ( 0.000 -0.034 0.158) 0.161 12.765 ( 0.000 -0.166 -0.081) 0.185 12.835 ( 0.000 0.014 0.017) 0.022 12.840 ( 0.000 0.108 -0.043) 0.117 13.355 ( 0.000 -2.551 0.277) 2.566 13.381 ( 0.000 -2.649 -0.449) 2.687 13.429 ( 0.000 -7.949 0.152) 7.950 13.440 ( 0.000 -7.830 -0.122) 7.831 13.936 ( 0.000 -7.937 0.552) 7.956 13.968 ( 0.000 -8.556 -0.360) 8.564 14.150 ( 0.000 -12.549 -0.014) 12.549 14.220 ( 0.000 -13.830 -2.032) 13.978 ======================= Grid point 61 (26/40) ======================= q-point: ( 0.33 0.25 0.29) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 6.24e-05 6.24e-05 6.24e-05 6.24e-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 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 85 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.969 ( 2.943 13.727 7.488) 15.911 1.069 ( -0.377 6.745 7.815) 10.330 1.131 ( -2.784 7.268 5.151) 9.333 1.270 ( -13.075 5.899 4.270) 14.966 1.438 ( 4.910 3.713 -2.943) 6.823 1.500 ( -0.399 3.733 0.124) 3.756 1.618 ( 2.175 3.609 3.222) 5.305 1.657 ( -0.177 2.740 2.597) 3.780 1.706 ( 1.027 2.894 1.310) 3.338 1.713 ( -0.162 -1.929 -0.481) 1.995 1.748 ( -1.645 -1.067 -1.077) 2.237 1.771 ( -1.072 6.921 0.355) 7.013 1.802 ( 1.558 0.569 -0.716) 1.806 1.816 ( -3.364 -1.351 0.936) 3.745 1.892 ( -3.070 4.180 -2.022) 5.566 1.927 ( -4.190 4.681 -4.454) 7.701 2.016 ( 2.931 8.737 1.982) 9.426 2.022 ( -0.674 8.261 0.918) 8.339 2.081 ( 0.818 3.400 2.911) 4.550 2.112 ( 0.656 -0.153 1.057) 1.253 2.184 ( 0.066 1.656 -1.758) 2.416 2.202 ( -2.636 0.588 -0.455) 2.739 2.280 ( 2.980 -1.772 -1.614) 3.824 2.302 ( 1.019 -2.059 -1.692) 2.853 2.393 ( 1.209 -2.484 -0.411) 2.793 2.412 ( -0.533 -3.911 -0.353) 3.963 2.502 ( 2.992 -3.697 -0.465) 4.779 2.528 ( 0.774 -1.861 -0.429) 2.060 2.731 ( 1.937 3.487 2.661) 4.795 2.757 ( -0.404 0.280 -0.023) 0.492 2.791 ( 1.681 -2.929 0.009) 3.377 2.858 ( -2.724 -0.595 -0.839) 2.912 3.091 ( 2.756 -4.413 0.352) 5.215 3.110 ( 1.484 -2.083 -0.607) 2.629 3.126 ( -0.896 -0.048 -0.435) 0.997 3.161 ( -1.011 -1.567 -0.542) 1.942 3.486 ( 0.790 32.687 1.558) 32.734 3.505 ( -0.932 30.490 1.008) 30.521 3.757 ( -0.022 7.135 0.781) 7.177 3.761 ( -0.141 7.244 0.725) 7.282 4.293 ( 1.320 -1.048 -5.298) 5.559 4.303 ( 0.532 -1.204 -5.523) 5.678 4.643 ( -0.165 1.827 -0.703) 1.965 4.647 ( -0.445 -3.520 -0.450) 3.577 4.679 ( 0.483 34.818 0.266) 34.822 4.691 ( -0.625 28.729 0.042) 28.736 4.998 ( 0.748 7.064 -1.999) 7.380 5.020 ( -1.189 7.228 -2.022) 7.599 5.725 ( 0.401 0.080 1.921) 1.964 5.733 ( -0.353 0.505 1.755) 1.860 6.138 ( 0.208 -3.262 -0.339) 3.287 6.142 ( -0.115 -3.351 -0.591) 3.405 6.826 ( 0.386 -2.922 2.520) 3.878 6.833 ( -0.193 -2.457 2.243) 3.333 7.181 ( 0.585 -4.726 -0.878) 4.843 7.207 ( -1.831 -4.574 -1.459) 5.139 7.719 ( 1.121 4.617 1.265) 4.917 7.735 ( -0.252 4.617 0.751) 4.684 8.364 ( 0.866 -5.259 2.361) 5.830 8.383 ( -0.821 -4.951 2.019) 5.409 9.034 ( 0.003 -1.687 -0.075) 1.689 9.037 ( -0.233 -1.647 0.356) 1.701 9.176 ( 0.742 -2.615 0.928) 2.872 9.190 ( -0.488 -2.822 0.918) 3.007 12.162 ( 0.052 -5.498 -0.073) 5.499 12.163 ( -0.025 -5.318 -0.122) 5.320 12.196 ( 0.187 -8.642 -0.148) 8.645 12.200 ( -0.198 -8.642 -0.242) 8.648 12.536 ( 0.187 -1.088 0.373) 1.165 12.540 ( -0.172 -1.046 0.251) 1.090 12.659 ( 0.260 -5.518 -1.058) 5.624 12.664 ( -0.174 -5.481 -1.198) 5.613 12.758 ( 0.132 0.010 0.081) 0.156 12.762 ( -0.254 -0.067 -0.039) 0.265 12.836 ( 0.101 0.036 0.006) 0.107 12.838 ( -0.123 0.082 -0.026) 0.150 13.362 ( 0.590 -2.576 0.100) 2.644 13.375 ( -0.571 -2.625 -0.262) 2.699 13.432 ( 0.265 -7.912 0.074) 7.917 13.438 ( -0.224 -7.854 -0.067) 7.858 13.943 ( 0.631 -8.076 0.386) 8.110 13.959 ( -0.787 -8.387 -0.050) 8.424 14.169 ( 1.600 -12.906 -0.615) 13.019 14.203 ( -1.474 -13.541 -1.600) 13.715 ======================= Grid point 63 (27/40) ======================= q-point: ( 0.00 0.38 0.29) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 6.24e-05 6.24e-05 6.24e-05 6.24e-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 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 56 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.211 ( 0.000 8.258 5.413) 9.874 1.249 ( 0.000 11.299 2.066) 11.486 1.332 ( 0.000 5.861 -0.840) 5.921 1.447 ( 0.000 1.732 -2.817) 3.306 1.560 ( 0.000 4.379 -0.700) 4.435 1.605 ( 0.000 1.194 5.036) 5.176 1.631 ( 0.000 2.958 3.180) 4.343 1.667 ( 0.000 -2.631 -3.832) 4.648 1.707 ( 0.000 1.470 2.183) 2.632 1.716 ( 0.000 1.528 2.809) 3.198 1.767 ( 0.000 3.278 1.121) 3.464 1.770 ( 0.000 0.566 -0.072) 0.571 1.799 ( 0.000 -2.578 2.554) 3.629 1.879 ( 0.000 4.475 -1.811) 4.827 2.013 ( 0.000 -1.946 2.961) 3.544 2.031 ( 0.000 -1.147 -2.731) 2.962 2.093 ( 0.000 -1.139 -3.675) 3.848 2.104 ( 0.000 3.920 1.001) 4.046 2.152 ( 0.000 5.621 -0.917) 5.695 2.166 ( 0.000 -0.170 -2.533) 2.538 2.198 ( 0.000 3.070 1.729) 3.524 2.227 ( 0.000 4.023 2.981) 5.007 2.264 ( 0.000 1.121 -0.423) 1.198 2.284 ( 0.000 1.535 -1.404) 2.080 2.337 ( 0.000 0.382 0.220) 0.441 2.344 ( 0.000 0.623 -1.689) 1.800 2.402 ( 0.000 -1.611 2.889) 3.308 2.521 ( 0.000 -1.066 -0.386) 1.134 2.656 ( 0.000 -2.917 -0.037) 2.917 2.707 ( 0.000 -6.759 -1.214) 6.867 2.837 ( 0.000 8.265 2.211) 8.555 2.855 ( 0.000 -8.131 2.790) 8.597 2.923 ( 0.000 2.739 -0.512) 2.787 2.938 ( 0.000 -9.407 -0.412) 9.416 3.118 ( 0.000 -4.077 -0.442) 4.101 3.141 ( 0.000 -3.828 -1.585) 4.144 3.894 ( 0.000 9.854 1.257) 9.934 3.918 ( 0.000 10.580 1.278) 10.657 4.005 ( 0.000 13.947 -0.186) 13.949 4.040 ( 0.000 14.265 -0.226) 14.267 4.264 ( 0.000 0.033 -5.117) 5.117 4.278 ( 0.000 0.346 -5.598) 5.608 4.490 ( 0.000 -9.725 -1.454) 9.833 4.498 ( 0.000 -8.689 -1.401) 8.801 5.268 ( 0.000 22.645 -1.230) 22.679 5.275 ( 0.000 21.238 -1.273) 21.276 5.316 ( 0.000 24.270 0.512) 24.276 5.365 ( 0.000 21.016 -0.351) 21.019 5.735 ( 0.000 3.142 2.818) 4.220 5.764 ( 0.000 3.484 2.334) 4.193 6.099 ( 0.000 -0.977 0.286) 1.018 6.106 ( 0.000 -0.951 -0.101) 0.957 6.731 ( 0.000 -3.848 2.409) 4.540 6.756 ( 0.000 -4.157 1.678) 4.483 7.037 ( 0.000 -9.940 -0.175) 9.941 7.090 ( 0.000 -10.742 -1.500) 10.847 7.825 ( 0.000 7.993 1.954) 8.229 7.863 ( 0.000 8.236 0.883) 8.283 8.216 ( 0.000 -8.856 2.549) 9.215 8.262 ( 0.000 -8.735 1.487) 8.861 9.013 ( 0.000 -0.136 0.210) 0.250 9.022 ( 0.000 0.111 0.912) 0.918 9.104 ( 0.000 -3.733 0.929) 3.847 9.125 ( 0.000 -4.081 1.098) 4.226 12.081 ( 0.000 -0.851 -0.120) 0.859 12.097 ( 0.000 -0.619 -0.553) 0.830 12.122 ( 0.000 0.199 -0.591) 0.623 12.122 ( 0.000 0.356 -0.569) 0.671 12.475 ( 0.000 -5.618 0.084) 5.618 12.482 ( 0.000 -5.808 -0.227) 5.812 12.517 ( 0.000 -8.174 -0.857) 8.219 12.530 ( 0.000 -8.121 -1.129) 8.199 12.765 ( 0.000 1.551 0.184) 1.562 12.769 ( 0.000 1.283 0.071) 1.285 12.829 ( 0.000 -0.627 0.110) 0.637 12.835 ( 0.000 -0.650 -0.011) 0.650 13.259 ( 0.000 -7.451 0.017) 7.451 13.267 ( 0.000 -7.577 -0.206) 7.580 13.278 ( 0.000 -5.316 0.256) 5.322 13.296 ( 0.000 -5.779 -0.254) 5.785 13.844 ( 0.000 -1.754 0.505) 1.825 13.860 ( 0.000 -2.716 0.058) 2.717 13.942 ( 0.000 -7.923 0.205) 7.926 13.980 ( 0.000 -9.761 -0.918) 9.804 ======================= Grid point 64 (28/40) ======================= q-point: ( 0.33 0.38 0.29) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 6.24e-05 6.24e-05 6.24e-05 6.24e-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 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 84 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.204 ( 0.076 9.518 3.557) 10.162 1.221 ( -0.258 8.379 2.177) 8.661 1.285 ( -2.648 7.717 0.172) 8.160 1.369 ( -10.946 3.910 0.004) 11.624 1.487 ( 1.244 -0.061 -0.247) 1.270 1.542 ( -2.729 0.580 -1.178) 3.028 1.625 ( -1.066 -5.229 0.175) 5.340 1.638 ( -2.630 -4.545 -1.115) 5.368 1.695 ( 0.802 2.390 3.032) 3.943 1.717 ( -1.112 2.723 1.891) 3.497 1.770 ( 0.883 2.671 3.574) 4.548 1.783 ( 1.531 -1.270 0.312) 2.014 1.822 ( 1.215 5.109 1.911) 5.588 1.909 ( -4.857 3.488 1.430) 6.148 1.973 ( 5.319 5.576 -3.232) 8.356 2.063 ( -2.511 5.192 -2.903) 6.456 2.092 ( 2.855 -1.366 0.833) 3.273 2.143 ( -0.162 0.908 -3.458) 3.579 2.167 ( -1.547 1.261 3.117) 3.701 2.182 ( -0.671 3.263 0.041) 3.332 2.208 ( 3.540 3.987 0.898) 5.407 2.215 ( 1.660 3.219 1.505) 3.922 2.269 ( 0.510 -0.966 -1.438) 1.806 2.287 ( -0.796 2.071 -1.165) 2.506 2.319 ( 1.757 -2.325 0.677) 2.992 2.359 ( -1.600 -1.401 0.170) 2.133 2.455 ( 2.991 -0.297 0.219) 3.014 2.500 ( -1.754 -1.372 -0.338) 2.252 2.671 ( 1.432 -3.265 0.881) 3.672 2.689 ( -0.527 -4.924 0.424) 4.970 2.861 ( 1.701 7.230 0.991) 7.493 2.899 ( -1.931 4.782 -0.324) 5.167 2.935 ( 4.525 -9.843 0.954) 10.875 2.959 ( 1.634 -9.755 -0.334) 9.897 3.099 ( -1.384 -3.552 -0.124) 3.814 3.111 ( -2.248 -3.985 -0.804) 4.645 3.901 ( 0.683 10.065 0.840) 10.123 3.915 ( -0.465 10.283 0.845) 10.328 4.015 ( 0.891 14.172 -0.231) 14.202 4.033 ( -0.676 14.289 -0.276) 14.308 4.281 ( 1.290 0.098 -4.613) 4.791 4.292 ( 0.569 0.372 -4.795) 4.843 4.484 ( -0.224 -9.527 -1.526) 9.651 4.490 ( -0.642 -8.946 -1.511) 9.095 5.274 ( 0.585 22.303 -0.926) 22.330 5.283 ( 0.138 21.380 -0.918) 21.400 5.319 ( 0.727 23.887 -0.183) 23.899 5.347 ( -1.533 21.813 -0.523) 21.873 5.743 ( 0.672 3.255 2.731) 4.301 5.758 ( -0.597 3.423 2.489) 4.274 6.102 ( 0.178 -0.977 0.125) 1.001 6.105 ( -0.109 -0.967 -0.068) 0.976 6.738 ( 0.589 -4.099 2.294) 4.734 6.751 ( -0.510 -4.244 1.924) 4.687 7.042 ( 0.627 -10.010 -0.534) 10.043 7.068 ( -1.699 -10.366 -1.180) 10.570 7.841 ( 1.159 8.043 1.619) 8.286 7.859 ( -0.499 8.216 1.097) 8.304 8.226 ( 0.947 -8.991 2.276) 9.323 8.249 ( -1.104 -8.914 1.745) 9.150 9.014 ( 0.132 -0.009 0.410) 0.430 9.019 ( -0.251 0.110 0.758) 0.806 9.111 ( 0.523 -3.890 0.961) 4.041 9.121 ( -0.386 -4.058 1.046) 4.208 12.085 ( 0.299 -0.795 -0.213) 0.876 12.092 ( -0.392 -0.677 -0.423) 0.889 12.123 ( 0.071 0.284 -0.581) 0.651 12.124 ( 0.029 0.257 -0.590) 0.644 12.477 ( 0.170 -5.665 0.038) 5.668 12.480 ( -0.131 -5.764 -0.115) 5.766 12.520 ( 0.268 -8.169 -0.960) 8.230 12.526 ( -0.280 -8.143 -1.093) 8.220 12.766 ( 0.077 1.519 0.154) 1.528 12.768 ( -0.085 1.385 0.098) 1.391 12.830 ( 0.128 -0.633 0.070) 0.650 12.833 ( -0.150 -0.644 0.009) 0.662 13.261 ( 0.228 -7.522 -0.041) 7.525 13.266 ( -0.166 -7.641 -0.168) 7.644 13.283 ( 0.403 -5.345 0.147) 5.362 13.292 ( -0.403 -5.628 -0.118) 5.643 13.847 ( 0.298 -1.968 0.425) 2.035 13.855 ( -0.403 -2.443 0.215) 2.485 13.952 ( 0.864 -8.428 -0.127) 8.473 13.971 ( -0.827 -9.340 -0.675) 9.401 ======================= Grid point 66 (29/40) ======================= q-point: ( 0.00 -0.50 0.29) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 6.24e-05 6.24e-05 6.24e-05 6.24e-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 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 36 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.334 ( 0.000 -2.802 1.211) 3.053 1.334 ( 0.000 2.802 1.211) 3.053 1.422 ( 0.000 -3.218 -2.428) 4.031 1.422 ( 0.000 3.218 -2.428) 4.031 1.615 ( 0.000 -0.796 -1.467) 1.669 1.615 ( 0.000 0.796 -1.467) 1.669 1.634 ( 0.000 -1.498 3.091) 3.435 1.634 ( 0.000 1.498 3.091) 3.435 1.713 ( 0.000 -2.458 2.385) 3.425 1.713 ( 0.000 2.458 2.385) 3.425 1.802 ( 0.000 -1.815 0.012) 1.815 1.802 ( 0.000 1.815 0.012) 1.815 1.891 ( 0.000 -5.620 -0.314) 5.629 1.891 ( 0.000 5.620 -0.314) 5.629 2.008 ( 0.000 -0.208 4.272) 4.277 2.008 ( 0.000 0.208 4.272) 4.277 2.057 ( 0.000 -3.775 -1.992) 4.269 2.057 ( 0.000 3.775 -1.992) 4.269 2.166 ( 0.000 -2.601 -2.085) 3.334 2.166 ( 0.000 2.601 -2.085) 3.334 2.241 ( 0.000 -1.880 0.400) 1.922 2.241 ( 0.000 1.880 0.400) 1.922 2.322 ( 0.000 -1.924 0.151) 1.930 2.322 ( 0.000 1.924 0.151) 1.930 2.367 ( 0.000 -0.828 -0.881) 1.209 2.367 ( 0.000 0.828 -0.881) 1.209 2.471 ( 0.000 -4.194 1.328) 4.399 2.471 ( 0.000 4.194 1.328) 4.399 2.633 ( 0.000 -2.128 0.947) 2.330 2.633 ( 0.000 2.128 0.947) 2.330 2.762 ( 0.000 -5.514 0.982) 5.600 2.762 ( 0.000 5.514 0.982) 5.600 2.995 ( 0.000 -5.013 -0.294) 5.022 2.995 ( 0.000 5.013 -0.294) 5.022 3.044 ( 0.000 -3.957 -0.270) 3.966 3.044 ( 0.000 3.957 -0.270) 3.966 4.062 ( 0.000 -5.578 0.246) 5.584 4.062 ( 0.000 5.578 0.246) 5.584 4.099 ( 0.000 -5.900 0.380) 5.912 4.099 ( 0.000 5.900 0.380) 5.912 4.288 ( 0.000 -1.812 -4.538) 4.887 4.288 ( 0.000 1.812 -4.538) 4.887 4.370 ( 0.000 -1.791 -2.759) 3.290 4.370 ( 0.000 1.791 -2.759) 3.290 5.526 ( 0.000 -0.104 -1.363) 1.367 5.526 ( 0.000 0.104 -1.363) 1.367 5.551 ( 0.000 -1.042 -0.582) 1.193 5.551 ( 0.000 1.042 -0.582) 1.193 5.935 ( 0.000 -6.647 2.487) 7.097 5.935 ( 0.000 6.647 2.487) 7.097 5.977 ( 0.000 -4.810 2.657) 5.495 5.977 ( 0.000 4.810 2.657) 5.495 6.807 ( 0.000 -5.838 0.363) 5.849 6.807 ( 0.000 5.838 0.363) 5.849 6.837 ( 0.000 -8.720 0.121) 8.720 6.837 ( 0.000 8.720 0.121) 8.720 7.992 ( 0.000 -5.227 1.401) 5.411 7.992 ( 0.000 5.227 1.401) 5.411 8.082 ( 0.000 -5.531 1.865) 5.836 8.082 ( 0.000 5.531 1.865) 5.836 9.037 ( 0.000 -2.308 0.931) 2.488 9.037 ( 0.000 2.308 0.931) 2.488 9.053 ( 0.000 -2.624 0.857) 2.760 9.053 ( 0.000 2.624 0.857) 2.760 12.124 ( 0.000 -2.467 -0.508) 2.519 12.124 ( 0.000 2.467 -0.508) 2.519 12.135 ( 0.000 -1.623 -0.790) 1.805 12.135 ( 0.000 1.623 -0.790) 1.805 12.397 ( 0.000 -0.394 -0.602) 0.719 12.397 ( 0.000 0.394 -0.602) 0.719 12.405 ( 0.000 -1.331 -0.483) 1.416 12.405 ( 0.000 1.331 -0.483) 1.416 12.803 ( 0.000 -0.697 -0.001) 0.697 12.803 ( 0.000 0.697 -0.001) 0.697 12.812 ( 0.000 -0.896 0.148) 0.908 12.812 ( 0.000 0.896 0.148) 0.908 13.198 ( 0.000 -1.113 0.093) 1.117 13.198 ( 0.000 1.113 0.093) 1.117 13.208 ( 0.000 -1.419 -0.048) 1.420 13.208 ( 0.000 1.419 -0.048) 1.420 13.851 ( 0.000 -1.455 0.190) 1.468 13.851 ( 0.000 1.455 0.190) 1.468 13.858 ( 0.000 -2.838 0.073) 2.839 13.858 ( 0.000 2.838 0.073) 2.839 ======================= Grid point 68 (30/40) ======================= q-point: ( 0.33 -0.50 0.29) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 6.24e-05 6.24e-05 6.24e-05 6.24e-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 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 53 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.321 ( -0.004 -0.824 -0.500) 0.964 1.321 ( -0.004 0.824 -0.500) 0.964 1.382 ( -4.507 -2.606 -2.063) 5.600 1.382 ( -4.507 2.606 -2.063) 5.600 1.530 ( -3.606 -5.546 0.138) 6.617 1.530 ( -3.606 5.546 0.138) 6.617 1.546 ( -3.709 -1.776 0.396) 4.131 1.546 ( -3.709 1.776 0.396) 4.131 1.732 ( 1.953 -2.383 3.167) 4.418 1.732 ( 1.953 2.383 3.167) 4.418 1.774 ( -1.825 -2.153 2.117) 3.528 1.774 ( -1.825 2.153 2.117) 3.528 1.996 ( 3.855 -5.585 0.660) 6.818 1.996 ( 3.855 5.585 0.660) 6.818 2.021 ( 0.544 -3.465 3.401) 4.886 2.021 ( 0.544 3.465 3.401) 4.886 2.098 ( 3.290 -3.361 -2.160) 5.175 2.098 ( 3.290 3.361 -2.160) 5.175 2.155 ( -1.335 -2.326 -2.005) 3.349 2.155 ( -1.335 2.326 -2.005) 3.349 2.250 ( 0.845 -1.976 -0.486) 2.203 2.250 ( 0.845 1.976 -0.486) 2.203 2.285 ( -2.841 -0.526 -0.254) 2.901 2.285 ( -2.841 0.526 -0.254) 2.901 2.386 ( 2.336 -2.729 -0.073) 3.593 2.386 ( 2.336 2.729 -0.073) 3.593 2.437 ( -2.233 -4.361 0.735) 4.955 2.437 ( -2.233 4.361 0.735) 4.955 2.714 ( 4.991 -5.562 0.793) 7.515 2.714 ( 4.991 5.562 0.793) 7.515 2.769 ( -0.240 -5.446 0.707) 5.497 2.769 ( -0.240 5.446 0.707) 5.497 2.995 ( 0.249 -4.319 0.029) 4.327 2.995 ( 0.249 4.319 0.029) 4.327 3.019 ( -1.921 -3.614 -0.017) 4.093 3.019 ( -1.921 3.614 -0.017) 4.093 4.073 ( 0.934 -5.657 0.125) 5.735 4.073 ( 0.934 5.657 0.125) 5.735 4.092 ( -0.718 -5.770 0.168) 5.817 4.092 ( -0.718 5.770 0.168) 5.817 4.313 ( 2.097 -2.050 -3.842) 4.833 4.313 ( 2.097 2.050 -3.842) 4.833 4.355 ( -1.547 -1.955 -2.968) 3.876 4.355 ( -1.547 1.955 -2.968) 3.876 5.532 ( 0.552 -0.537 -1.179) 1.408 5.532 ( 0.552 0.537 -1.179) 1.408 5.544 ( -0.544 -0.861 -0.790) 1.289 5.544 ( -0.544 0.861 -0.790) 1.289 5.947 ( 1.013 -6.162 2.491) 6.723 5.947 ( 1.013 6.162 2.491) 6.723 5.968 ( -0.853 -5.255 2.584) 5.918 5.968 ( -0.853 5.255 2.584) 5.918 6.810 ( 0.371 -6.612 0.288) 6.628 6.810 ( 0.371 6.612 0.288) 6.628 6.824 ( -0.944 -8.004 0.152) 8.061 6.824 ( -0.944 8.004 0.152) 8.061 8.016 ( 2.083 -5.190 1.530) 5.798 8.016 ( 2.083 5.190 1.530) 5.798 8.061 ( -1.913 -5.377 1.758) 5.972 8.061 ( -1.913 5.377 1.758) 5.972 9.041 ( 0.361 -2.441 0.920) 2.634 9.041 ( 0.361 2.441 0.920) 2.634 9.049 ( -0.355 -2.595 0.883) 2.764 9.049 ( -0.355 2.595 0.883) 2.764 12.126 ( 0.249 -2.321 -0.570) 2.403 12.126 ( 0.249 2.321 -0.570) 2.403 12.132 ( -0.262 -1.918 -0.711) 2.062 12.132 ( -0.262 1.918 -0.711) 2.062 12.399 ( 0.191 -0.694 -0.573) 0.920 12.399 ( 0.191 0.694 -0.573) 0.920 12.403 ( -0.169 -1.131 -0.514) 1.253 12.403 ( -0.169 1.131 -0.514) 1.253 12.805 ( 0.194 -0.738 0.027) 0.764 12.805 ( 0.194 0.738 0.027) 0.764 12.809 ( -0.188 -0.838 0.102) 0.865 12.809 ( -0.188 0.838 0.102) 0.865 13.200 ( 0.228 -1.194 0.061) 1.217 13.200 ( 0.228 1.194 0.061) 1.217 13.205 ( -0.206 -1.346 -0.010) 1.361 13.205 ( -0.206 1.346 -0.010) 1.361 13.852 ( 0.133 -1.844 0.159) 1.855 13.852 ( 0.133 1.844 0.159) 1.855 13.856 ( -0.174 -2.523 0.101) 2.531 13.856 ( -0.174 2.523 0.101) 2.531 ======================= Grid point 81 (31/40) ======================= q-point: ( 0.00 0.00 0.43) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 6.24e-05 6.24e-05 6.24e-05 6.24e-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 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 40 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.856 ( 0.000 0.000 12.490) 12.490 1.054 ( 0.000 0.000 12.700) 12.700 1.087 ( 0.000 0.000 -9.991) 9.991 1.267 ( 0.000 0.000 -7.891) 7.891 1.362 ( 0.000 0.000 6.858) 6.858 1.441 ( 0.000 0.000 1.420) 1.420 1.472 ( 0.000 0.000 5.615) 5.615 1.473 ( 0.000 0.000 2.635) 2.635 1.535 ( 0.000 0.000 0.178) 0.178 1.625 ( 0.000 0.000 -5.186) 5.186 1.685 ( 0.000 0.000 13.631) 13.631 1.770 ( 0.000 0.000 1.904) 1.904 1.800 ( 0.000 0.000 -1.421) 1.421 1.815 ( 0.000 0.000 -2.661) 2.661 1.848 ( 0.000 0.000 -1.660) 1.660 1.870 ( 0.000 0.000 -3.467) 3.467 1.944 ( 0.000 0.000 0.606) 0.606 1.965 ( 0.000 0.000 -1.768) 1.768 1.973 ( 0.000 0.000 -2.322) 2.322 2.010 ( 0.000 0.000 -3.086) 3.086 2.140 ( 0.000 0.000 0.393) 0.393 2.181 ( 0.000 0.000 -1.952) 1.952 2.211 ( 0.000 0.000 1.228) 1.228 2.230 ( 0.000 0.000 -0.632) 0.632 2.290 ( 0.000 0.000 1.424) 1.424 2.334 ( 0.000 0.000 -2.759) 2.759 2.392 ( 0.000 0.000 3.457) 3.457 2.475 ( 0.000 0.000 -3.412) 3.412 2.537 ( 0.000 0.000 2.876) 2.876 2.563 ( 0.000 0.000 1.707) 1.707 2.798 ( 0.000 0.000 2.039) 2.039 2.836 ( 0.000 0.000 -1.491) 1.491 3.028 ( 0.000 0.000 0.637) 0.637 3.049 ( 0.000 0.000 -1.395) 1.395 3.174 ( 0.000 0.000 0.982) 0.982 3.195 ( 0.000 0.000 -0.967) 0.967 3.228 ( 0.000 0.000 0.254) 0.254 3.235 ( 0.000 0.000 -0.448) 0.448 3.654 ( 0.000 0.000 0.185) 0.185 3.659 ( 0.000 0.000 -0.314) 0.314 3.695 ( 0.000 0.000 1.260) 1.260 3.708 ( 0.000 0.000 -0.202) 0.202 4.200 ( 0.000 0.000 -3.089) 3.089 4.210 ( 0.000 0.000 -4.173) 4.173 4.758 ( 0.000 0.000 0.206) 0.206 4.761 ( 0.000 0.000 -0.126) 0.126 4.931 ( 0.000 0.000 0.120) 0.120 4.962 ( 0.000 0.000 -2.721) 2.721 5.736 ( 0.000 0.000 0.971) 0.971 5.740 ( 0.000 0.000 0.589) 0.589 6.234 ( 0.000 0.000 -0.102) 0.102 6.237 ( 0.000 0.000 -0.443) 0.443 6.875 ( 0.000 0.000 1.272) 1.272 6.877 ( 0.000 0.000 1.002) 1.002 7.247 ( 0.000 0.000 0.004) 0.004 7.262 ( 0.000 0.000 -1.411) 1.411 7.652 ( 0.000 0.000 0.617) 0.617 7.655 ( 0.000 0.000 0.332) 0.332 8.491 ( 0.000 0.000 1.460) 1.460 8.503 ( 0.000 0.000 0.472) 0.472 9.072 ( 0.000 0.000 -0.024) 0.024 9.080 ( 0.000 0.000 -0.584) 0.584 9.230 ( 0.000 0.000 1.139) 1.139 9.248 ( 0.000 0.000 -0.559) 0.559 12.328 ( 0.000 0.000 0.378) 0.378 12.328 ( 0.000 0.000 0.312) 0.312 12.532 ( 0.000 0.000 0.238) 0.238 12.532 ( 0.000 0.000 0.256) 0.256 12.630 ( 0.000 0.000 -0.206) 0.206 12.634 ( 0.000 0.000 -0.424) 0.424 12.671 ( 0.000 0.000 0.138) 0.138 12.672 ( 0.000 0.000 -0.001) 0.001 12.681 ( 0.000 0.000 -0.446) 0.446 12.685 ( 0.000 0.000 -0.676) 0.676 12.835 ( 0.000 0.000 0.061) 0.061 12.836 ( 0.000 0.000 -0.017) 0.017 13.388 ( 0.000 0.000 0.234) 0.234 13.396 ( 0.000 0.000 -0.593) 0.593 13.559 ( 0.000 0.000 0.341) 0.341 13.562 ( 0.000 0.000 -0.000) 0.000 14.210 ( 0.000 0.000 0.499) 0.499 14.223 ( 0.000 0.000 -0.745) 0.745 14.466 ( 0.000 0.000 0.825) 0.825 14.499 ( 0.000 0.000 -2.350) 2.350 ======================= Grid point 82 (32/40) ======================= q-point: ( 0.33 0.00 0.43) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 6.24e-05 6.24e-05 6.24e-05 6.24e-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 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 55 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.919 ( 7.517 0.000 14.301) 16.156 1.105 ( 4.828 0.000 10.059) 11.157 1.159 ( -7.543 0.000 4.226) 8.646 1.203 ( 2.021 0.000 -3.680) 4.199 1.229 ( -5.676 0.000 0.291) 5.683 1.358 ( 0.226 0.000 1.694) 1.709 1.392 ( -7.457 0.000 -7.587) 10.638 1.430 ( -5.217 0.000 -2.953) 5.995 1.642 ( -3.624 0.000 3.333) 4.924 1.659 ( 7.347 0.000 1.600) 7.519 1.676 ( -5.456 0.000 2.348) 5.940 1.714 ( 5.023 0.000 -3.176) 5.943 1.768 ( 1.389 0.000 2.255) 2.648 1.769 ( -3.221 0.000 -0.890) 3.342 1.792 ( -2.361 0.000 -2.727) 3.607 1.845 ( -2.725 0.000 -2.201) 3.503 1.860 ( -2.341 0.000 3.084) 3.872 1.895 ( -4.129 0.000 -0.219) 4.135 2.068 ( 5.857 0.000 2.458) 6.351 2.126 ( 4.705 0.000 -2.650) 5.400 2.147 ( -1.090 0.000 1.357) 1.741 2.187 ( -0.792 0.000 -1.697) 1.873 2.207 ( -0.081 0.000 0.699) 0.704 2.217 ( -0.942 0.000 -0.272) 0.981 2.338 ( 3.536 0.000 1.693) 3.920 2.380 ( 0.565 0.000 -1.007) 1.155 2.407 ( 2.369 0.000 1.320) 2.712 2.468 ( -1.957 0.000 -2.291) 3.013 2.584 ( 4.112 0.000 2.057) 4.598 2.618 ( 4.206 0.000 -1.403) 4.434 2.721 ( -3.902 0.000 2.476) 4.621 2.771 ( -5.215 0.000 -2.349) 5.720 3.098 ( 4.089 0.000 0.732) 4.154 3.111 ( 2.987 0.000 -0.480) 3.026 3.174 ( 0.095 0.000 0.520) 0.528 3.183 ( -0.741 0.000 -0.308) 0.803 3.237 ( 0.460 0.000 -0.076) 0.466 3.239 ( 0.218 0.000 -0.315) 0.384 3.655 ( 0.129 0.000 0.071) 0.147 3.658 ( -0.107 0.000 -0.179) 0.208 3.671 ( -1.466 0.000 0.419) 1.525 3.675 ( -1.924 0.000 -0.064) 1.925 4.238 ( 2.275 0.000 -2.824) 3.626 4.242 ( 1.848 0.000 -3.287) 3.771 4.758 ( 0.046 0.000 0.118) 0.127 4.760 ( -0.096 0.000 -0.048) 0.107 4.921 ( -0.351 0.000 -0.759) 0.837 4.937 ( -1.733 0.000 -2.192) 2.795 5.738 ( 0.137 0.000 0.883) 0.893 5.739 ( -0.035 0.000 0.692) 0.693 6.235 ( 0.087 0.000 -0.190) 0.209 6.237 ( -0.046 0.000 -0.353) 0.356 6.875 ( 0.032 0.000 1.200) 1.200 6.876 ( -0.089 0.000 1.065) 1.068 7.249 ( 0.292 0.000 -0.088) 0.305 7.258 ( -0.420 0.000 -0.931) 1.022 7.648 ( 0.132 0.000 0.512) 0.529 7.656 ( -0.327 0.000 -0.248) 0.411 8.496 ( 0.368 0.000 1.213) 1.267 8.502 ( -0.130 0.000 0.717) 0.728 9.075 ( 0.204 0.000 -0.043) 0.208 9.079 ( -0.134 0.000 -0.346) 0.371 9.235 ( 0.428 0.000 0.654) 0.781 9.244 ( -0.381 0.000 -0.193) 0.427 12.328 ( 0.019 0.000 0.362) 0.362 12.328 ( -0.017 0.000 0.329) 0.329 12.532 ( -0.004 0.000 0.242) 0.242 12.532 ( -0.002 0.000 0.251) 0.251 12.637 ( 0.488 0.000 -0.119) 0.502 12.639 ( 0.342 0.000 -0.263) 0.432 12.671 ( 0.045 0.000 0.105) 0.114 12.672 ( -0.019 0.000 0.035) 0.040 12.675 ( -0.365 0.000 -0.611) 0.712 12.678 ( -0.512 0.000 -0.757) 0.914 12.835 ( 0.009 0.000 0.040) 0.041 12.836 ( -0.028 0.000 0.001) 0.028 13.390 ( 0.204 0.000 0.027) 0.206 13.395 ( -0.176 0.000 -0.387) 0.425 13.560 ( 0.078 0.000 0.256) 0.267 13.561 ( -0.078 0.000 0.085) 0.115 14.213 ( 0.287 0.000 0.246) 0.378 14.220 ( -0.293 0.000 -0.383) 0.482 14.474 ( 0.718 0.000 -0.027) 0.719 14.490 ( -0.729 0.000 -1.610) 1.767 ======================= Grid point 84 (33/40) ======================= q-point: ( 0.00 0.12 0.43) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 6.24e-05 6.24e-05 6.24e-05 6.24e-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 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 56 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.914 ( 0.000 6.543 10.520) 12.389 1.104 ( 0.000 3.495 -6.275) 7.183 1.160 ( 0.000 4.964 7.644) 9.115 1.248 ( 0.000 -1.625 1.109) 1.967 1.474 ( 0.000 2.941 1.387) 3.252 1.491 ( 0.000 9.146 -0.584) 9.164 1.548 ( 0.000 6.258 2.974) 6.929 1.562 ( 0.000 6.128 0.492) 6.148 1.624 ( 0.000 7.472 0.140) 7.473 1.654 ( 0.000 2.146 -1.748) 2.768 1.725 ( 0.000 3.106 6.244) 6.974 1.785 ( 0.000 -1.336 -0.004) 1.336 1.791 ( 0.000 3.776 6.161) 7.227 1.845 ( 0.000 -0.799 -2.784) 2.896 1.847 ( 0.000 1.607 -2.699) 3.141 1.897 ( 0.000 0.242 -0.190) 0.308 1.967 ( 0.000 2.619 -0.867) 2.758 1.979 ( 0.000 1.893 -1.554) 2.450 1.996 ( 0.000 3.253 -2.540) 4.127 2.004 ( 0.000 0.098 -2.282) 2.285 2.144 ( 0.000 0.820 0.337) 0.887 2.183 ( 0.000 0.286 -1.585) 1.610 2.283 ( 0.000 -0.435 1.209) 1.285 2.325 ( 0.000 -0.383 -0.272) 0.470 2.337 ( 0.000 0.346 1.092) 1.146 2.427 ( 0.000 6.888 -3.378) 7.671 2.466 ( 0.000 4.182 0.144) 4.184 2.470 ( 0.000 6.860 -0.047) 6.860 2.581 ( 0.000 14.368 2.569) 14.596 2.602 ( 0.000 12.136 1.280) 12.203 2.780 ( 0.000 -1.068 3.054) 3.235 2.828 ( 0.000 -0.427 -1.604) 1.660 3.003 ( 0.000 -0.864 0.866) 1.223 3.023 ( 0.000 -0.225 -0.935) 0.962 3.181 ( 0.000 -2.635 0.226) 2.645 3.191 ( 0.000 -3.003 -0.746) 3.095 3.217 ( 0.000 2.156 1.138) 2.438 3.243 ( 0.000 3.411 -1.256) 3.635 3.680 ( 0.000 3.277 0.649) 3.341 3.685 ( 0.000 3.021 0.034) 3.021 4.004 ( 0.000 28.292 0.231) 28.293 4.005 ( 0.000 28.443 0.104) 28.444 4.193 ( 0.000 -0.431 -2.983) 3.014 4.201 ( 0.000 -0.744 -3.854) 3.925 4.740 ( 0.000 -2.608 -0.030) 2.608 4.742 ( 0.000 -2.226 -0.132) 2.230 4.918 ( 0.000 -0.398 -0.056) 0.402 4.944 ( 0.000 -0.845 -2.401) 2.546 5.746 ( 0.000 0.858 0.788) 1.165 5.746 ( 0.000 0.517 0.765) 0.924 6.200 ( 0.000 -3.195 -0.111) 3.197 6.202 ( 0.000 -3.261 -0.376) 3.283 6.882 ( 0.000 0.359 1.124) 1.180 6.883 ( 0.000 0.199 1.013) 1.032 7.230 ( 0.000 -1.763 0.148) 1.770 7.247 ( 0.000 -1.547 -1.498) 2.153 7.672 ( 0.000 2.086 0.806) 2.237 7.677 ( 0.000 2.318 0.268) 2.333 8.470 ( 0.000 -2.277 1.543) 2.750 8.482 ( 0.000 -2.153 0.423) 2.194 9.060 ( 0.000 -1.179 0.046) 1.180 9.067 ( 0.000 -1.185 -0.502) 1.287 9.222 ( 0.000 -0.944 1.121) 1.465 9.238 ( 0.000 -1.086 -0.404) 1.158 12.277 ( 0.000 -5.092 0.214) 5.096 12.278 ( 0.000 -5.132 0.176) 5.135 12.397 ( 0.000 -10.622 0.052) 10.622 12.398 ( 0.000 -10.492 -0.088) 10.492 12.572 ( 0.000 -2.754 0.174) 2.759 12.573 ( 0.000 -2.655 0.017) 2.655 12.695 ( 0.000 0.235 -0.273) 0.360 12.700 ( 0.000 0.077 -0.721) 0.725 12.738 ( 0.000 2.427 0.138) 2.431 12.743 ( 0.000 2.320 -0.302) 2.340 12.833 ( 0.000 0.018 0.096) 0.098 12.835 ( 0.000 0.065 -0.045) 0.079 13.386 ( 0.000 -0.366 0.310) 0.479 13.395 ( 0.000 -0.326 -0.565) 0.652 13.535 ( 0.000 -2.736 0.297) 2.752 13.539 ( 0.000 -2.730 -0.041) 2.731 14.122 ( 0.000 -8.265 0.563) 8.284 14.136 ( 0.000 -8.264 -0.718) 8.295 14.376 ( 0.000 -8.876 0.805) 8.913 14.406 ( 0.000 -9.088 -2.171) 9.344 ======================= Grid point 85 (34/40) ======================= q-point: ( 0.33 0.12 0.43) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 6.24e-05 6.24e-05 6.24e-05 6.24e-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 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 84 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.976 ( 7.187 5.991 12.266) 15.428 1.161 ( 2.767 0.464 2.490) 3.752 1.200 ( -6.119 3.383 7.324) 10.126 1.235 ( 6.791 3.280 0.274) 7.547 1.339 ( -8.406 -1.090 1.306) 8.577 1.378 ( -5.339 6.095 -3.872) 8.980 1.472 ( -4.765 12.270 -3.419) 13.599 1.487 ( -5.929 9.121 -3.128) 11.319 1.665 ( 0.928 2.224 2.638) 3.573 1.687 ( -0.523 0.298 0.801) 1.002 1.731 ( 1.465 1.164 -0.754) 2.017 1.750 ( -1.269 1.581 -2.733) 3.402 1.763 ( -0.721 0.146 0.754) 1.053 1.793 ( -2.107 1.181 -2.100) 3.200 1.838 ( 0.003 3.010 0.898) 3.141 1.863 ( -2.621 1.043 -0.202) 2.828 1.906 ( -0.459 5.235 2.182) 5.690 1.922 ( -2.585 4.109 1.088) 4.975 2.075 ( 5.505 1.008 1.954) 5.928 2.124 ( 4.874 0.227 -2.269) 5.381 2.153 ( -0.937 1.005 1.214) 1.833 2.188 ( -0.867 0.384 -1.189) 1.521 2.318 ( 2.255 -0.667 2.510) 3.440 2.342 ( -0.045 0.488 2.361) 2.412 2.375 ( 2.700 0.250 -2.510) 3.695 2.412 ( -1.110 5.246 -3.180) 6.234 2.490 ( 1.208 9.854 0.358) 9.934 2.496 ( 0.900 12.108 -0.188) 12.143 2.609 ( 2.373 8.627 1.334) 9.046 2.624 ( 2.462 6.411 -0.029) 6.868 2.726 ( -2.874 1.080 2.136) 3.740 2.765 ( -4.638 0.183 -1.658) 4.929 3.063 ( 3.496 -1.538 1.113) 3.978 3.076 ( 2.555 -1.331 0.063) 2.881 3.189 ( 0.855 -0.980 0.393) 1.359 3.199 ( 0.943 0.973 -0.416) 1.417 3.213 ( -0.465 -1.176 0.486) 1.355 3.233 ( -1.112 1.296 -1.150) 2.059 3.665 ( -1.076 3.321 0.054) 3.492 3.665 ( -1.083 3.261 -0.070) 3.437 3.997 ( -0.340 28.228 0.072) 28.230 3.998 ( -0.409 28.287 0.001) 28.290 4.231 ( 2.270 -0.178 -2.585) 3.445 4.235 ( 1.945 -0.321 -2.965) 3.560 4.737 ( -0.224 -2.854 -0.092) 2.864 4.737 ( -0.287 -2.656 -0.159) 2.677 4.912 ( -0.187 -0.088 -0.765) 0.792 4.925 ( -1.334 -0.325 -1.935) 2.372 5.747 ( 0.051 0.709 0.796) 1.067 5.747 ( 0.036 0.656 0.771) 1.013 6.201 ( 0.061 -3.233 -0.189) 3.239 6.202 ( -0.041 -3.260 -0.322) 3.276 6.883 ( 0.057 0.415 1.098) 1.175 6.883 ( 0.003 0.332 1.047) 1.098 7.231 ( 0.201 -1.888 -0.073) 1.900 7.240 ( -0.590 -1.850 -0.953) 2.163 7.670 ( 0.164 2.346 0.576) 2.421 7.677 ( -0.251 2.248 -0.059) 2.263 8.474 ( 0.381 -2.274 1.268) 2.631 8.481 ( -0.173 -2.209 0.700) 2.324 9.062 ( 0.180 -1.206 0.019) 1.220 9.066 ( -0.151 -1.214 -0.275) 1.254 9.226 ( 0.408 -0.958 0.677) 1.242 9.235 ( -0.329 -1.031 -0.084) 1.086 12.278 ( 0.024 -5.080 0.208) 5.085 12.278 ( 0.005 -5.100 0.189) 5.104 12.397 ( 0.030 -10.612 0.016) 10.612 12.398 ( -0.035 -10.547 -0.054) 10.547 12.572 ( 0.064 -2.755 0.146) 2.760 12.573 ( -0.012 -2.708 0.066) 2.709 12.699 ( 0.285 0.087 -0.373) 0.478 12.701 ( 0.073 -0.052 -0.644) 0.650 12.736 ( -0.125 2.602 0.051) 2.606 12.738 ( -0.334 2.489 -0.215) 2.521 12.834 ( 0.027 0.032 0.061) 0.074 12.834 ( -0.040 0.056 -0.010) 0.070 13.388 ( 0.214 -0.356 0.091) 0.426 13.393 ( -0.187 -0.337 -0.346) 0.518 13.536 ( 0.081 -2.729 0.211) 2.738 13.538 ( -0.075 -2.726 0.041) 2.727 14.126 ( 0.293 -8.265 0.292) 8.275 14.132 ( -0.299 -8.267 -0.350) 8.280 14.383 ( 0.671 -8.933 0.008) 8.959 14.399 ( -0.686 -9.039 -1.476) 9.185 ======================= Grid point 87 (35/40) ======================= q-point: ( 0.00 0.25 0.43) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 6.24e-05 6.24e-05 6.24e-05 6.24e-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 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 58 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.103 ( 0.000 11.871 6.958) 13.760 1.210 ( 0.000 5.223 2.034) 5.605 1.254 ( 0.000 7.437 -2.659) 7.898 1.255 ( 0.000 2.386 1.201) 2.672 1.511 ( 0.000 0.795 1.818) 1.984 1.578 ( 0.000 1.005 -2.602) 2.789 1.640 ( 0.000 3.065 2.845) 4.182 1.664 ( 0.000 3.235 -1.131) 3.427 1.712 ( 0.000 3.732 1.029) 3.872 1.722 ( 0.000 1.477 0.428) 1.537 1.747 ( 0.000 0.096 2.615) 2.616 1.803 ( 0.000 0.503 -1.358) 1.448 1.829 ( 0.000 -1.847 0.844) 2.031 1.839 ( 0.000 1.059 -1.082) 1.514 1.914 ( 0.000 4.713 1.039) 4.827 1.944 ( 0.000 6.774 -1.362) 6.909 2.015 ( 0.000 2.150 -2.157) 3.046 2.017 ( 0.000 3.355 -1.888) 3.849 2.057 ( 0.000 5.251 2.501) 5.816 2.090 ( 0.000 5.222 -0.175) 5.225 2.176 ( 0.000 2.650 0.042) 2.650 2.198 ( 0.000 1.490 -0.239) 1.510 2.274 ( 0.000 -0.266 0.523) 0.587 2.305 ( 0.000 -1.917 4.894) 5.256 2.311 ( 0.000 -0.706 -3.046) 3.126 2.385 ( 0.000 -3.364 -1.973) 3.900 2.484 ( 0.000 -1.629 0.629) 1.746 2.489 ( 0.000 0.148 -0.348) 0.378 2.763 ( 0.000 -3.730 1.084) 3.884 2.788 ( 0.000 2.252 3.185) 3.901 2.794 ( 0.000 -3.232 -1.384) 3.516 2.837 ( 0.000 1.852 -1.325) 2.277 3.074 ( 0.000 -7.155 0.747) 7.194 3.090 ( 0.000 -6.933 -0.763) 6.975 3.123 ( 0.000 4.484 -0.016) 4.484 3.134 ( 0.000 2.210 -0.886) 2.381 3.516 ( 0.000 31.919 1.598) 31.959 3.531 ( 0.000 30.478 0.208) 30.479 3.777 ( 0.000 6.654 0.403) 6.666 3.778 ( 0.000 6.794 0.380) 6.805 4.176 ( 0.000 -0.361 -2.926) 2.948 4.181 ( 0.000 -0.581 -3.470) 3.518 4.634 ( 0.000 1.031 -0.215) 1.053 4.640 ( 0.000 -4.413 -0.680) 4.465 4.686 ( 0.000 34.492 0.587) 34.497 4.695 ( 0.000 28.518 -0.309) 28.520 4.972 ( 0.000 7.900 0.133) 7.901 4.995 ( 0.000 8.219 -1.826) 8.419 5.754 ( 0.000 0.396 1.173) 1.238 5.761 ( 0.000 0.742 0.526) 0.909 6.131 ( 0.000 -3.203 -0.158) 3.207 6.132 ( 0.000 -3.278 -0.284) 3.290 6.862 ( 0.000 -2.932 1.184) 3.162 6.866 ( 0.000 -2.619 0.813) 2.742 7.173 ( 0.000 -4.430 0.431) 4.451 7.194 ( 0.000 -4.304 -1.585) 4.586 7.737 ( 0.000 4.748 1.128) 4.881 7.747 ( 0.000 4.972 0.124) 4.974 8.399 ( 0.000 -5.176 1.700) 5.448 8.415 ( 0.000 -5.004 0.258) 5.010 9.034 ( 0.000 -1.314 0.248) 1.337 9.041 ( 0.000 -1.291 -0.314) 1.328 9.190 ( 0.000 -2.483 1.077) 2.707 9.203 ( 0.000 -2.626 -0.150) 2.630 12.163 ( 0.000 -5.378 0.070) 5.378 12.163 ( 0.000 -5.407 0.099) 5.408 12.191 ( 0.000 -9.204 -0.071) 9.204 12.195 ( 0.000 -9.126 -0.395) 9.135 12.541 ( 0.000 -1.280 0.258) 1.306 12.544 ( 0.000 -1.270 -0.013) 1.270 12.641 ( 0.000 -5.405 -0.338) 5.416 12.645 ( 0.000 -5.375 -0.671) 5.416 12.760 ( 0.000 0.078 0.166) 0.184 12.763 ( 0.000 0.015 -0.133) 0.134 12.836 ( 0.000 0.064 0.116) 0.133 12.838 ( 0.000 0.096 -0.086) 0.129 13.362 ( 0.000 -2.450 0.412) 2.484 13.372 ( 0.000 -2.489 -0.491) 2.537 13.433 ( 0.000 -8.165 0.193) 8.168 13.437 ( 0.000 -8.120 -0.199) 8.122 13.948 ( 0.000 -7.874 0.600) 7.896 13.960 ( 0.000 -8.100 -0.502) 8.116 14.157 ( 0.000 -12.453 0.723) 12.474 14.181 ( 0.000 -12.903 -1.640) 13.007 ======================= Grid point 88 (36/40) ======================= q-point: ( 0.33 0.25 0.43) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 6.24e-05 6.24e-05 6.24e-05 6.24e-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 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 85 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.126 ( 4.157 8.341 7.094) 11.712 1.184 ( 0.217 2.737 2.265) 3.559 1.231 ( -1.061 1.991 4.448) 4.987 1.326 ( -4.819 0.755 -3.752) 6.154 1.382 ( -4.101 9.176 2.798) 10.433 1.461 ( -4.877 4.103 -3.371) 7.210 1.657 ( 0.636 2.724 0.885) 2.934 1.683 ( 0.205 0.608 -1.477) 1.610 1.690 ( -1.206 0.581 0.505) 1.431 1.704 ( -1.579 -0.592 -0.805) 1.868 1.741 ( -0.459 3.213 0.337) 3.263 1.753 ( 1.110 5.491 -1.321) 5.756 1.804 ( -5.232 5.572 0.278) 7.649 1.828 ( -4.973 3.172 -1.301) 6.040 1.854 ( 0.832 2.114 0.235) 2.284 1.876 ( -1.383 0.547 -0.631) 1.615 2.025 ( 0.343 4.379 -0.165) 4.396 2.034 ( -0.126 4.837 -0.622) 4.879 2.121 ( 5.184 4.703 2.503) 7.434 2.150 ( 4.352 2.837 -0.260) 5.201 2.191 ( -0.750 3.179 0.620) 3.324 2.206 ( -0.643 1.710 -0.016) 1.827 2.292 ( 1.690 -1.533 3.012) 3.778 2.308 ( 0.112 -2.313 3.626) 4.303 2.359 ( 2.139 -0.910 -2.779) 3.623 2.386 ( -0.561 -3.080 -2.568) 4.049 2.506 ( 1.893 -2.759 0.572) 3.395 2.517 ( 1.293 -2.240 -0.519) 2.638 2.760 ( 0.639 0.622 0.427) 0.988 2.768 ( 0.237 2.415 0.233) 2.437 2.800 ( -0.386 -1.767 1.463) 2.326 2.834 ( -2.450 -0.018 -1.507) 2.877 3.096 ( 2.036 -4.258 0.238) 4.725 3.102 ( 2.613 -4.090 -0.340) 4.865 3.129 ( -0.461 -0.698 0.646) 1.057 3.146 ( -0.471 -1.537 -0.875) 1.830 3.518 ( 0.249 32.269 1.271) 32.294 3.525 ( -0.416 31.517 0.588) 31.525 3.764 ( -0.680 6.975 0.047) 7.008 3.766 ( -0.783 6.996 -0.138) 7.041 4.206 ( 1.864 -0.396 -2.506) 3.148 4.210 ( 1.591 -0.438 -2.851) 3.295 4.632 ( -0.095 -3.849 -0.260) 3.859 4.635 ( -0.362 -7.259 -0.524) 7.287 4.686 ( 0.064 37.490 0.326) 37.491 4.690 ( -0.347 33.676 -0.129) 33.678 4.970 ( 0.052 7.816 -0.477) 7.830 4.982 ( -0.941 8.016 -1.469) 8.204 5.757 ( 0.206 0.500 1.021) 1.155 5.760 ( -0.104 0.673 0.700) 0.976 6.131 ( 0.008 -3.247 -0.212) 3.254 6.132 ( -0.037 -3.271 -0.286) 3.283 6.866 ( 0.222 -2.783 1.120) 3.008 6.867 ( 0.066 -2.629 0.928) 2.789 7.171 ( 0.004 -4.590 -0.017) 4.590 7.181 ( -0.929 -4.548 -0.989) 4.746 7.741 ( 0.326 4.996 0.744) 5.061 7.746 ( -0.135 5.006 0.219) 5.012 8.404 ( 0.398 -5.204 1.349) 5.390 8.412 ( -0.294 -5.118 0.616) 5.163 9.035 ( 0.159 -1.312 0.190) 1.335 9.039 ( -0.175 -1.306 -0.103) 1.321 9.194 ( 0.350 -2.528 0.712) 2.650 9.201 ( -0.258 -2.601 0.100) 2.615 12.163 ( 0.041 -5.401 0.104) 5.402 12.164 ( 0.034 -5.374 0.096) 5.375 12.192 ( 0.061 -9.191 -0.162) 9.192 12.194 ( -0.105 -9.142 -0.328) 9.149 12.542 ( 0.083 -1.264 0.199) 1.283 12.544 ( -0.041 -1.259 0.062) 1.261 12.643 ( 0.115 -5.476 -0.427) 5.493 12.645 ( -0.038 -5.465 -0.595) 5.498 12.759 ( -0.004 0.144 0.089) 0.170 12.761 ( -0.141 0.109 -0.063) 0.189 12.837 ( 0.037 0.064 0.064) 0.098 12.838 ( -0.061 0.080 -0.037) 0.107 13.365 ( 0.221 -2.457 0.189) 2.475 13.370 ( -0.193 -2.477 -0.263) 2.498 13.434 ( 0.104 -8.144 0.093) 8.145 13.436 ( -0.078 -8.121 -0.104) 8.122 13.951 ( 0.244 -7.938 0.361) 7.950 13.957 ( -0.261 -8.052 -0.188) 8.058 14.163 ( 0.524 -12.574 0.091) 12.585 14.175 ( -0.553 -12.798 -1.088) 12.856 ======================= Grid point 90 (37/40) ======================= q-point: ( 0.00 0.38 0.43) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 6.24e-05 6.24e-05 6.24e-05 6.24e-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 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 56 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.301 ( 0.000 4.630 2.585) 5.303 1.311 ( 0.000 7.747 3.138) 8.358 1.323 ( 0.000 4.021 0.575) 4.062 1.391 ( 0.000 3.776 -3.080) 4.873 1.519 ( 0.000 0.806 -0.577) 0.991 1.571 ( 0.000 -1.317 -4.439) 4.630 1.690 ( 0.000 1.170 2.263) 2.548 1.698 ( 0.000 2.513 1.953) 3.183 1.740 ( 0.000 -0.385 1.355) 1.408 1.752 ( 0.000 0.371 -0.441) 0.576 1.773 ( 0.000 0.338 2.188) 2.214 1.812 ( 0.000 3.720 2.327) 4.388 1.813 ( 0.000 -0.603 -1.621) 1.729 1.848 ( 0.000 3.715 -1.030) 3.855 1.996 ( 0.000 1.454 -0.587) 1.568 2.014 ( 0.000 1.431 -2.385) 2.782 2.053 ( 0.000 2.296 0.699) 2.401 2.083 ( 0.000 2.100 -2.151) 3.006 2.137 ( 0.000 -0.913 -0.072) 0.916 2.145 ( 0.000 0.039 -0.447) 0.449 2.257 ( 0.000 3.343 -0.341) 3.360 2.259 ( 0.000 2.826 -0.714) 2.914 2.281 ( 0.000 0.799 4.982) 5.046 2.297 ( 0.000 4.879 2.549) 5.505 2.324 ( 0.000 1.917 -0.474) 1.975 2.341 ( 0.000 -0.482 -0.521) 0.710 2.458 ( 0.000 0.093 2.349) 2.351 2.499 ( 0.000 0.066 -1.677) 1.678 2.659 ( 0.000 -3.638 0.454) 3.666 2.678 ( 0.000 -5.961 -1.408) 6.125 2.877 ( 0.000 5.955 1.688) 6.190 2.897 ( 0.000 -1.433 0.636) 1.568 2.913 ( 0.000 -3.363 0.103) 3.365 2.929 ( 0.000 -9.036 -0.606) 9.056 3.110 ( 0.000 -3.467 -0.240) 3.475 3.115 ( 0.000 -3.268 -0.817) 3.368 3.922 ( 0.000 9.312 1.353) 9.409 3.938 ( 0.000 9.346 0.155) 9.347 4.004 ( 0.000 13.377 0.485) 13.385 4.025 ( 0.000 13.267 -1.193) 13.321 4.182 ( 0.000 1.068 -2.383) 2.611 4.185 ( 0.000 1.274 -2.788) 3.066 4.468 ( 0.000 -10.057 -0.488) 10.069 4.473 ( 0.000 -9.664 -0.885) 9.705 5.249 ( 0.000 22.059 -0.499) 22.065 5.252 ( 0.000 21.576 -0.741) 21.589 5.332 ( 0.000 22.888 0.934) 22.907 5.351 ( 0.000 21.557 -0.917) 21.576 5.785 ( 0.000 4.324 1.754) 4.666 5.797 ( 0.000 4.474 0.638) 4.519 6.102 ( 0.000 -0.003 0.007) 0.007 6.103 ( 0.000 0.104 -0.129) 0.165 6.772 ( 0.000 -4.661 1.354) 4.854 6.781 ( 0.000 -4.656 0.528) 4.686 7.041 ( 0.000 -9.592 0.575) 9.610 7.061 ( 0.000 -9.945 -1.310) 10.031 7.860 ( 0.000 8.019 1.297) 8.123 7.873 ( 0.000 8.131 -0.008) 8.131 8.262 ( 0.000 -8.970 1.728) 9.135 8.280 ( 0.000 -8.969 0.056) 8.969 9.021 ( 0.000 0.349 0.521) 0.628 9.029 ( 0.000 0.400 -0.131) 0.421 9.126 ( 0.000 -3.893 0.990) 4.017 9.137 ( 0.000 -4.006 0.004) 4.006 12.082 ( 0.000 -1.124 0.157) 1.135 12.087 ( 0.000 -1.063 -0.390) 1.133 12.112 ( 0.000 0.124 -0.294) 0.319 12.113 ( 0.000 0.163 -0.306) 0.346 12.476 ( 0.000 -5.994 0.028) 5.994 12.477 ( 0.000 -6.111 -0.154) 6.113 12.506 ( 0.000 -7.942 -0.188) 7.944 12.511 ( 0.000 -7.866 -0.650) 7.893 12.768 ( 0.000 1.430 0.119) 1.435 12.769 ( 0.000 1.344 -0.003) 1.344 12.832 ( 0.000 -0.586 0.154) 0.606 12.834 ( 0.000 -0.603 -0.082) 0.608 13.260 ( 0.000 -7.460 0.107) 7.460 13.263 ( 0.000 -7.552 -0.199) 7.554 13.284 ( 0.000 -5.330 0.306) 5.339 13.291 ( 0.000 -5.535 -0.312) 5.544 13.854 ( 0.000 -2.060 0.402) 2.099 13.859 ( 0.000 -2.396 -0.144) 2.400 13.948 ( 0.000 -7.995 0.490) 8.010 13.962 ( 0.000 -8.640 -0.806) 8.677 ======================= Grid point 91 (38/40) ======================= q-point: ( 0.33 0.38 0.43) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 6.24e-05 6.24e-05 6.24e-05 6.24e-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 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 84 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.256 ( -0.879 4.812 1.375) 5.081 1.267 ( -1.637 4.970 1.055) 5.338 1.292 ( -2.670 3.663 1.703) 4.842 1.343 ( -6.272 0.913 -2.234) 6.721 1.500 ( -1.530 1.507 0.983) 2.362 1.519 ( -2.353 1.503 -0.948) 2.949 1.618 ( -2.648 -4.103 -0.185) 4.887 1.625 ( -2.986 -3.758 -0.487) 4.825 1.741 ( 1.150 2.951 1.291) 3.421 1.748 ( 0.670 3.424 0.753) 3.569 1.794 ( 1.993 1.727 1.111) 2.862 1.820 ( 0.539 0.655 -0.564) 1.019 1.841 ( 0.297 6.485 2.236) 6.866 1.891 ( -1.994 4.838 -2.549) 5.821 1.965 ( 0.484 5.740 1.571) 5.971 2.002 ( -1.938 6.052 -2.427) 6.802 2.071 ( 1.292 0.609 -1.185) 1.856 2.078 ( 0.302 1.300 -2.090) 2.479 2.198 ( 3.549 0.130 0.242) 3.559 2.202 ( 4.258 -0.525 -0.163) 4.293 2.234 ( -1.002 -0.799 1.647) 2.087 2.253 ( -0.353 1.732 -0.252) 1.786 2.282 ( -1.237 0.372 2.697) 2.990 2.296 ( -0.596 3.376 1.578) 3.774 2.335 ( 1.643 -0.109 1.006) 1.929 2.355 ( -0.058 0.598 -0.403) 0.723 2.465 ( 0.591 -0.485 0.660) 1.010 2.484 ( -1.222 -0.818 -1.114) 1.845 2.687 ( 1.894 -3.435 0.587) 3.966 2.693 ( 1.154 -4.369 -0.052) 4.519 2.879 ( -0.306 5.992 0.700) 6.040 2.890 ( -1.481 4.550 -0.485) 4.809 2.949 ( 2.964 -8.741 0.393) 9.238 2.955 ( 2.067 -9.018 -0.187) 9.253 3.096 ( -1.031 -3.289 -0.068) 3.447 3.099 ( -1.156 -3.671 -0.359) 3.866 3.918 ( -0.014 9.588 0.794) 9.621 3.927 ( -0.745 9.518 0.120) 9.547 4.010 ( 0.536 13.400 -0.007) 13.410 4.020 ( -0.396 13.313 -0.822) 13.344 4.210 ( 1.834 1.072 -1.911) 2.857 4.214 ( 1.557 1.211 -2.307) 3.035 4.461 ( -0.430 -10.021 -0.583) 10.047 4.464 ( -0.641 -9.795 -0.848) 9.853 5.260 ( 0.868 21.515 -0.318) 21.535 5.264 ( 0.749 20.992 -0.696) 21.017 5.321 ( -0.529 23.466 0.410) 23.476 5.333 ( -1.379 22.456 -0.720) 22.510 5.789 ( 0.331 4.352 1.482) 4.609 5.795 ( -0.208 4.426 0.927) 4.527 6.102 ( -0.004 0.025 -0.054) 0.060 6.102 ( -0.051 0.063 -0.129) 0.153 6.776 ( 0.293 -4.843 1.183) 4.995 6.780 ( -0.081 -4.836 0.763) 4.897 7.036 ( -0.120 -9.632 0.084) 9.633 7.046 ( -0.988 -9.792 -0.831) 9.876 7.868 ( 0.575 8.269 0.932) 8.341 7.875 ( -0.012 8.347 0.312) 8.353 8.265 ( 0.301 -9.200 1.308) 9.298 8.274 ( -0.486 -9.193 0.458) 9.217 9.023 ( 0.183 0.385 0.414) 0.594 9.027 ( -0.181 0.408 0.083) 0.454 9.129 ( 0.271 -3.955 0.696) 4.024 9.135 ( -0.228 -4.009 0.204) 4.021 12.082 ( 0.092 -1.104 0.023) 1.108 12.085 ( -0.160 -1.071 -0.243) 1.110 12.113 ( 0.060 0.137 -0.286) 0.323 12.113 ( 0.040 0.129 -0.315) 0.342 12.477 ( 0.108 -5.979 0.022) 5.980 12.478 ( 0.038 -6.035 -0.069) 6.035 12.506 ( 0.051 -7.988 -0.343) 7.996 12.508 ( -0.172 -7.937 -0.573) 7.959 12.768 ( 0.024 1.453 0.089) 1.456 12.769 ( -0.032 1.410 0.028) 1.411 12.832 ( 0.034 -0.605 0.089) 0.612 12.833 ( -0.078 -0.613 -0.029) 0.619 13.261 ( 0.100 -7.483 0.030) 7.484 13.263 ( -0.043 -7.533 -0.127) 7.534 13.286 ( 0.148 -5.380 0.158) 5.385 13.289 ( -0.136 -5.486 -0.155) 5.490 13.855 ( 0.109 -2.147 0.284) 2.168 13.858 ( -0.142 -2.315 0.013) 2.319 13.951 ( 0.271 -8.162 0.143) 8.168 13.958 ( -0.318 -8.485 -0.503) 8.506 ======================= Grid point 93 (39/40) ======================= q-point: ( 0.00 -0.50 0.43) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 6.24e-05 6.24e-05 6.24e-05 6.24e-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 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 36 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.370 ( 0.000 -1.430 1.506) 2.077 1.370 ( 0.000 1.430 1.506) 2.077 1.388 ( 0.000 -2.573 -0.580) 2.638 1.388 ( 0.000 2.573 -0.580) 2.638 1.546 ( 0.000 -1.247 -3.026) 3.273 1.546 ( 0.000 1.247 -3.026) 3.273 1.706 ( 0.000 -0.646 2.382) 2.468 1.706 ( 0.000 0.646 2.382) 2.468 1.748 ( 0.000 -0.623 1.079) 1.246 1.748 ( 0.000 0.623 1.079) 1.246 1.787 ( 0.000 -1.189 -1.265) 1.736 1.787 ( 0.000 1.189 -1.265) 1.736 1.903 ( 0.000 -1.939 0.792) 2.094 1.903 ( 0.000 1.939 0.792) 2.094 2.018 ( 0.000 -0.276 -0.967) 1.006 2.018 ( 0.000 0.276 -0.967) 1.006 2.081 ( 0.000 -1.993 1.901) 2.755 2.081 ( 0.000 1.993 1.901) 2.755 2.119 ( 0.000 -2.017 -1.882) 2.758 2.119 ( 0.000 2.017 -1.882) 2.758 2.266 ( 0.000 -0.264 1.453) 1.477 2.266 ( 0.000 0.264 1.453) 1.477 2.341 ( 0.000 -0.676 1.185) 1.364 2.341 ( 0.000 0.676 1.185) 1.364 2.350 ( 0.000 -0.619 -0.682) 0.920 2.350 ( 0.000 0.619 -0.682) 0.920 2.475 ( 0.000 -0.247 -0.513) 0.569 2.475 ( 0.000 0.247 -0.513) 0.569 2.664 ( 0.000 -2.671 1.400) 3.016 2.664 ( 0.000 2.671 1.400) 3.016 2.773 ( 0.000 -2.700 0.134) 2.703 2.773 ( 0.000 2.700 0.134) 2.703 2.986 ( 0.000 -1.329 -0.377) 1.382 2.986 ( 0.000 1.329 -0.377) 1.382 3.041 ( 0.000 -0.878 -0.071) 0.881 3.041 ( 0.000 0.878 -0.071) 0.881 4.064 ( 0.000 -2.364 0.032) 2.364 4.064 ( 0.000 2.364 0.032) 2.364 4.101 ( 0.000 -2.371 -0.124) 2.375 4.101 ( 0.000 2.371 -0.124) 2.375 4.218 ( 0.000 -0.988 -1.862) 2.108 4.218 ( 0.000 0.988 -1.862) 2.108 4.327 ( 0.000 -0.889 -1.234) 1.521 4.327 ( 0.000 0.889 -1.234) 1.521 5.504 ( 0.000 -0.077 -0.646) 0.651 5.504 ( 0.000 0.077 -0.646) 0.651 5.541 ( 0.000 -0.433 -0.262) 0.506 5.541 ( 0.000 0.433 -0.262) 0.506 5.974 ( 0.000 -2.188 1.073) 2.437 5.974 ( 0.000 2.188 1.073) 2.437 6.017 ( 0.000 -1.425 1.029) 1.758 6.017 ( 0.000 1.425 1.029) 1.758 6.814 ( 0.000 -1.745 0.214) 1.758 6.814 ( 0.000 1.745 0.214) 1.758 6.840 ( 0.000 -2.854 0.087) 2.855 6.840 ( 0.000 2.854 0.087) 2.855 8.015 ( 0.000 -1.864 0.693) 1.988 8.015 ( 0.000 1.864 0.693) 1.988 8.110 ( 0.000 -2.004 0.767) 2.145 8.110 ( 0.000 2.004 0.767) 2.145 9.052 ( 0.000 -1.961 0.432) 2.008 9.052 ( 0.000 1.961 0.432) 2.008 9.066 ( 0.000 -2.040 0.360) 2.071 9.066 ( 0.000 2.040 0.360) 2.071 12.116 ( 0.000 -1.345 -0.195) 1.360 12.116 ( 0.000 1.345 -0.195) 1.360 12.122 ( 0.000 -1.049 -0.397) 1.122 12.122 ( 0.000 1.049 -0.397) 1.122 12.388 ( 0.000 -0.094 -0.263) 0.279 12.388 ( 0.000 0.094 -0.263) 0.279 12.397 ( 0.000 -0.420 -0.214) 0.471 12.397 ( 0.000 0.420 -0.214) 0.471 12.803 ( 0.000 -0.206 0.004) 0.206 12.803 ( 0.000 0.206 0.004) 0.206 12.814 ( 0.000 -0.286 0.074) 0.295 12.814 ( 0.000 0.286 0.074) 0.295 13.199 ( 0.000 -0.539 0.043) 0.541 13.199 ( 0.000 0.539 0.043) 0.541 13.207 ( 0.000 -0.644 -0.030) 0.645 13.207 ( 0.000 0.644 -0.030) 0.645 13.854 ( 0.000 -0.597 0.077) 0.602 13.854 ( 0.000 0.597 0.077) 0.602 13.859 ( 0.000 -1.080 0.042) 1.081 13.859 ( 0.000 1.080 0.042) 1.081 ======================= Grid point 95 (40/40) ======================= q-point: ( 0.33 -0.50 0.43) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 6.24e-05 6.24e-05 6.24e-05 6.24e-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 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 53 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.316 ( -2.525 -0.555 0.108) 2.588 1.316 ( -2.525 0.555 0.108) 2.588 1.345 ( -4.282 -1.150 -1.352) 4.635 1.345 ( -4.282 1.150 -1.352) 4.635 1.520 ( -0.075 -1.247 -0.200) 1.265 1.520 ( -0.075 1.247 -0.200) 1.265 1.569 ( -5.363 -0.732 0.674) 5.454 1.569 ( -5.363 0.732 0.674) 5.454 1.775 ( 1.617 -0.957 1.081) 2.167 1.775 ( 1.617 0.957 1.081) 2.167 1.803 ( -0.834 -1.198 0.691) 1.615 1.803 ( -0.834 1.198 0.691) 1.615 1.997 ( 4.781 -2.093 -0.221) 5.224 1.997 ( 4.781 2.093 -0.221) 5.224 2.050 ( 0.034 -2.821 -0.614) 2.887 2.050 ( 0.034 2.821 -0.614) 2.887 2.088 ( 1.933 -4.063 0.962) 4.601 2.088 ( 1.933 4.063 0.962) 4.601 2.119 ( -0.166 -3.592 -1.026) 3.739 2.119 ( -0.166 3.592 -1.026) 3.739 2.254 ( -0.115 -1.802 0.478) 1.868 2.254 ( -0.115 1.802 0.478) 1.868 2.289 ( -3.434 -0.778 0.281) 3.532 2.289 ( -3.434 0.778 0.281) 3.532 2.393 ( 3.155 -1.581 0.506) 3.565 2.393 ( 3.155 1.581 0.506) 3.565 2.451 ( -2.166 -1.643 0.391) 2.747 2.451 ( -2.166 1.643 0.391) 2.747 2.728 ( 4.132 -2.590 0.457) 4.898 2.728 ( 4.132 2.590 0.457) 4.898 2.776 ( -0.420 -2.525 0.050) 2.560 2.776 ( -0.420 2.525 0.050) 2.560 2.993 ( 0.737 -1.159 -0.092) 1.376 2.993 ( 0.737 1.159 -0.092) 1.376 3.020 ( -1.672 -0.830 0.044) 1.867 3.020 ( -1.672 0.830 0.044) 1.867 4.072 ( 0.739 -2.409 -0.094) 2.521 4.072 ( 0.739 2.409 -0.094) 2.521 4.090 ( -0.869 -2.399 -0.204) 2.560 4.090 ( -0.869 2.399 -0.204) 2.560 4.255 ( 2.929 -1.042 -1.526) 3.463 4.255 ( 2.929 1.042 -1.526) 3.463 4.309 ( -1.838 -0.949 -1.248) 2.416 4.309 ( -1.838 0.949 -1.248) 2.416 5.513 ( 0.823 -0.216 -0.561) 1.019 5.513 ( 0.823 0.216 -0.561) 1.019 5.532 ( -0.849 -0.357 -0.368) 0.992 5.532 ( -0.849 0.357 -0.368) 0.992 5.985 ( 0.984 -1.976 1.039) 2.440 5.985 ( 0.984 1.976 1.039) 2.440 6.007 ( -0.902 -1.601 1.022) 2.103 6.007 ( -0.902 1.601 1.022) 2.103 6.815 ( 0.262 -2.122 0.185) 2.146 6.815 ( 0.262 2.122 0.185) 2.146 6.828 ( -0.858 -2.644 0.112) 2.782 6.828 ( -0.858 2.644 0.112) 2.782 8.041 ( 2.200 -1.857 0.716) 2.967 8.041 ( 2.200 1.857 0.716) 2.967 8.088 ( -2.012 -1.943 0.751) 2.896 8.088 ( -2.012 1.943 0.751) 2.896 9.056 ( 0.325 -2.001 0.415) 2.070 9.056 ( 0.325 2.001 0.415) 2.070 9.063 ( -0.309 -2.039 0.379) 2.097 9.063 ( -0.309 2.039 0.379) 2.097 12.118 ( 0.138 -1.304 -0.241) 1.333 12.118 ( 0.138 1.304 -0.241) 1.333 12.121 ( -0.135 -1.161 -0.343) 1.218 12.121 ( -0.135 1.161 -0.343) 1.218 12.390 ( 0.230 -0.199 -0.251) 0.394 12.390 ( 0.230 0.199 -0.251) 0.394 12.395 ( -0.210 -0.349 -0.226) 0.465 12.395 ( -0.210 0.349 -0.226) 0.465 12.806 ( 0.239 -0.223 0.017) 0.327 12.806 ( 0.239 0.223 0.017) 0.327 12.811 ( -0.249 -0.263 0.053) 0.366 12.811 ( -0.249 0.263 0.053) 0.366 13.201 ( 0.178 -0.569 0.026) 0.596 13.201 ( 0.178 0.569 0.026) 0.596 13.205 ( -0.150 -0.621 -0.010) 0.639 13.205 ( -0.150 0.621 -0.010) 0.639 13.855 ( 0.097 -0.728 0.068) 0.738 13.855 ( 0.097 0.728 0.068) 0.738 13.857 ( -0.141 -0.967 0.050) 0.979 13.857 ( -0.141 0.967 0.050) 0.979 =================== 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 3/14112 10.0 49.235 93.772 67.486 0.000 0.000 -0.000 3/14112 20.0 10.491 24.556 13.211 0.000 0.000 -0.000 3/14112 30.0 5.877 14.360 6.488 0.000 0.000 -0.000 3/14112 40.0 4.152 11.459 4.313 0.000 0.000 -0.000 3/14112 50.0 3.228 10.215 3.258 0.000 0.000 -0.000 3/14112 60.0 2.647 9.413 2.632 0.000 0.000 -0.000 3/14112 70.0 2.247 8.751 2.216 0.000 0.000 -0.000 3/14112 80.0 1.953 8.161 1.917 0.000 0.000 -0.000 3/14112 90.0 1.729 7.629 1.693 0.000 0.000 -0.000 3/14112 100.0 1.552 7.150 1.517 0.000 0.000 -0.000 3/14112 110.0 1.408 6.722 1.375 0.000 0.000 -0.000 3/14112 120.0 1.289 6.339 1.258 0.000 0.000 -0.000 3/14112 130.0 1.189 5.995 1.159 0.000 0.000 -0.000 3/14112 140.0 1.104 5.685 1.076 0.000 0.000 -0.000 3/14112 150.0 1.030 5.406 1.003 0.000 0.000 -0.000 3/14112 160.0 0.965 5.151 0.941 0.000 0.000 -0.000 3/14112 170.0 0.909 4.920 0.885 0.000 0.000 -0.000 3/14112 180.0 0.858 4.707 0.836 0.000 0.000 -0.000 3/14112 190.0 0.813 4.512 0.792 0.000 0.000 -0.000 3/14112 200.0 0.773 4.332 0.752 0.000 0.000 -0.000 3/14112 210.0 0.736 4.165 0.717 0.000 0.000 -0.000 3/14112 220.0 0.703 4.010 0.684 0.000 0.000 -0.000 3/14112 230.0 0.673 3.866 0.655 0.000 0.000 -0.000 3/14112 240.0 0.645 3.731 0.627 0.000 0.000 -0.000 3/14112 250.0 0.619 3.605 0.602 0.000 0.000 -0.000 3/14112 260.0 0.596 3.487 0.579 0.000 0.000 -0.000 3/14112 270.0 0.574 3.376 0.558 0.000 0.000 -0.000 3/14112 280.0 0.554 3.271 0.538 0.000 0.000 -0.000 3/14112 290.0 0.535 3.173 0.520 0.000 0.000 -0.000 3/14112 300.0 0.517 3.080 0.503 0.000 0.000 -0.000 3/14112 310.0 0.500 2.992 0.486 0.000 0.000 -0.000 3/14112 320.0 0.485 2.909 0.471 0.000 0.000 -0.000 3/14112 330.0 0.470 2.830 0.457 0.000 0.000 -0.000 3/14112 340.0 0.457 2.755 0.444 0.000 0.000 -0.000 3/14112 350.0 0.444 2.684 0.431 0.000 0.000 -0.000 3/14112 360.0 0.432 2.617 0.419 0.000 0.000 -0.000 3/14112 370.0 0.420 2.552 0.408 0.000 0.000 -0.000 3/14112 380.0 0.409 2.491 0.397 0.000 0.000 -0.000 3/14112 390.0 0.399 2.432 0.387 0.000 0.000 -0.000 3/14112 400.0 0.389 2.376 0.378 0.000 0.000 -0.000 3/14112 410.0 0.379 2.322 0.368 0.000 0.000 -0.000 3/14112 420.0 0.370 2.271 0.360 0.000 0.000 -0.000 3/14112 430.0 0.362 2.222 0.351 0.000 0.000 -0.000 3/14112 440.0 0.354 2.175 0.343 0.000 0.000 -0.000 3/14112 450.0 0.346 2.129 0.336 0.000 0.000 -0.000 3/14112 460.0 0.338 2.086 0.329 0.000 0.000 -0.000 3/14112 470.0 0.331 2.044 0.322 0.000 0.000 -0.000 3/14112 480.0 0.324 2.004 0.315 0.000 0.000 -0.000 3/14112 490.0 0.318 1.965 0.309 0.000 0.000 -0.000 3/14112 500.0 0.312 1.928 0.302 0.000 0.000 -0.000 3/14112 510.0 0.306 1.892 0.296 0.000 0.000 -0.000 3/14112 520.0 0.300 1.858 0.291 0.000 0.000 -0.000 3/14112 530.0 0.294 1.824 0.285 0.000 0.000 -0.000 3/14112 540.0 0.289 1.792 0.280 0.000 0.000 -0.000 3/14112 550.0 0.283 1.761 0.275 0.000 0.000 -0.000 3/14112 560.0 0.278 1.731 0.270 0.000 0.000 -0.000 3/14112 570.0 0.274 1.702 0.265 0.000 0.000 -0.000 3/14112 580.0 0.269 1.674 0.261 0.000 0.000 -0.000 3/14112 590.0 0.264 1.647 0.256 0.000 0.000 -0.000 3/14112 600.0 0.260 1.620 0.252 0.000 0.000 -0.000 3/14112 610.0 0.256 1.595 0.248 0.000 0.000 -0.000 3/14112 620.0 0.252 1.570 0.244 0.000 0.000 -0.000 3/14112 630.0 0.248 1.546 0.240 0.000 0.000 -0.000 3/14112 640.0 0.244 1.523 0.236 0.000 0.000 -0.000 3/14112 650.0 0.240 1.500 0.233 0.000 0.000 -0.000 3/14112 660.0 0.236 1.478 0.229 0.000 0.000 -0.000 3/14112 670.0 0.233 1.457 0.226 0.000 0.000 -0.000 3/14112 680.0 0.230 1.436 0.223 0.000 0.000 -0.000 3/14112 690.0 0.226 1.416 0.219 0.000 0.000 -0.000 3/14112 700.0 0.223 1.396 0.216 0.000 0.000 -0.000 3/14112 710.0 0.220 1.377 0.213 0.000 0.000 -0.000 3/14112 720.0 0.217 1.358 0.210 0.000 0.000 -0.000 3/14112 730.0 0.214 1.340 0.207 0.000 0.000 -0.000 3/14112 740.0 0.211 1.323 0.205 0.000 0.000 -0.000 3/14112 750.0 0.208 1.305 0.202 0.000 0.000 -0.000 3/14112 760.0 0.206 1.289 0.199 0.000 0.000 -0.000 3/14112 770.0 0.203 1.272 0.197 0.000 0.000 -0.000 3/14112 780.0 0.200 1.256 0.194 0.000 0.000 -0.000 3/14112 790.0 0.198 1.241 0.192 0.000 0.000 -0.000 3/14112 800.0 0.195 1.226 0.189 0.000 0.000 -0.000 3/14112 810.0 0.193 1.211 0.187 0.000 0.000 -0.000 3/14112 820.0 0.191 1.197 0.185 0.000 0.000 -0.000 3/14112 830.0 0.188 1.182 0.183 0.000 0.000 -0.000 3/14112 840.0 0.186 1.169 0.180 0.000 0.000 -0.000 3/14112 850.0 0.184 1.155 0.178 0.000 0.000 -0.000 3/14112 860.0 0.182 1.142 0.176 0.000 0.000 -0.000 3/14112 870.0 0.180 1.129 0.174 0.000 0.000 -0.000 3/14112 880.0 0.178 1.117 0.172 0.000 0.000 -0.000 3/14112 890.0 0.176 1.104 0.170 0.000 0.000 -0.000 3/14112 900.0 0.174 1.092 0.168 0.000 0.000 -0.000 3/14112 910.0 0.172 1.080 0.167 0.000 0.000 -0.000 3/14112 920.0 0.170 1.069 0.165 0.000 0.000 -0.000 3/14112 930.0 0.168 1.058 0.163 0.000 0.000 -0.000 3/14112 940.0 0.166 1.047 0.161 0.000 0.000 -0.000 3/14112 950.0 0.165 1.036 0.160 0.000 0.000 -0.000 3/14112 960.0 0.163 1.025 0.158 0.000 0.000 -0.000 3/14112 970.0 0.161 1.015 0.156 0.000 0.000 -0.000 3/14112 980.0 0.160 1.005 0.155 0.000 0.000 -0.000 3/14112 990.0 0.158 0.995 0.153 0.000 0.000 -0.000 3/14112 1000.0 0.156 0.985 0.152 0.000 0.000 -0.000 3/14112 Thermal conductivity related properties were written into "kappa-m387.hdf5". Summary of calculation was written in "phono3py.yaml". -------------------------[time 2026-01-08 09:08:50]------------------------- _ ___ _ __ __| | / _ \ '_ \ / _` | | __/ | | | (_| | \___|_| |_|\__,_|