----------------------------- ------- calculate fc2 ------- ----------------------------- _ _ __ | |__ ___ _ __ ___ _ __ _ _ | '_ \| '_ \ / _ \| '_ \ / _ \ | '_ \| | | | | |_) | | | | (_) | | | | (_) || |_) | |_| | | .__/|_| |_|\___/|_| |_|\___(_) .__/ \__, | |_| |_| |___/ 2.47.1 -------------------------[time 2026-01-08 07:34:19]------------------------- 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 14.399433520000001 0.000000000000000 0.000000000000000 b 0.000000000000000 8.519333369999998 0.000000000000000 c 0.000000000000000 0.000000000000000 6.690369540000002 Atomic positions (fractional): *1 Na 0.00000000000000 0.50000000000000 0.00000000000000 22.990 2 Na 0.50000000000000 0.50000000000000 0.50000000000000 22.990 3 Na 0.00000000000000 0.00000000000000 0.00000000000000 22.990 4 Na 0.50000000000000 0.00000000000000 0.50000000000000 22.990 *5 Na 0.26988097697892 0.25000000000000 0.01153700773705 22.990 6 Na 0.23011902302108 0.75000000000000 0.51153700773705 22.990 7 Na 0.73011902302108 0.75000000000000 0.98846299226295 22.990 8 Na 0.76988097697892 0.25000000000000 0.48846299226295 22.990 *9 Zn 0.09129785846936 0.25000000000000 0.59599449213343 65.380 10 Zn 0.40870214153064 0.75000000000000 0.09599449213342 65.380 11 Zn 0.90870214153064 0.75000000000000 0.40400550786658 65.380 12 Zn 0.59129785846936 0.25000000000000 0.90400550786657 65.380 *13 Br 0.09207470611117 0.25000000000000 0.24051333200813 79.904 14 Br 0.40792529388883 0.75000000000000 0.74051333200813 79.904 15 Br 0.90792529388883 0.75000000000000 0.75948666799187 79.904 16 Br 0.59207470611117 0.25000000000000 0.25948666799187 79.904 *17 Br 0.43602511264449 0.25000000000000 0.76351668778667 79.904 18 Br 0.06397488735551 0.75000000000000 0.26351668778667 79.904 19 Br 0.56397488735551 0.75000000000000 0.23648331221333 79.904 20 Br 0.93602511264449 0.25000000000000 0.73648331221333 79.904 *21 Br 0.16751505174048 0.47416507195679 0.74547203386483 79.904 22 Br 0.33248494825952 0.52583492804321 0.24547203386483 79.904 23 Br 0.83248494825952 0.97416507195679 0.25452796613517 79.904 24 Br 0.66751505174048 0.02583492804321 0.75452796613517 79.904 25 Br 0.83248494825952 0.52583492804321 0.25452796613517 79.904 26 Br 0.66751505174048 0.47416507195679 0.75452796613517 79.904 27 Br 0.16751505174048 0.02583492804321 0.74547203386483 79.904 28 Br 0.33248494825952 0.97416507195679 0.24547203386483 79.904 -------------------------------- unit cell --------------------------------- Lattice vectors: a 14.399433520000001 0.000000000000000 0.000000000000000 b 0.000000000000000 8.519333369999998 0.000000000000000 c 0.000000000000000 0.000000000000000 6.690369540000002 Atomic positions (fractional): *1 Na 0.00000000000000 0.50000000000000 0.00000000000000 22.990 > 1 2 Na 0.50000000000000 0.50000000000000 0.50000000000000 22.990 > 2 3 Na 0.00000000000000 0.00000000000000 0.00000000000000 22.990 > 3 4 Na 0.50000000000000 0.00000000000000 0.50000000000000 22.990 > 4 *5 Na 0.26988097697892 0.25000000000000 0.01153700773705 22.990 > 5 6 Na 0.23011902302108 0.75000000000000 0.51153700773705 22.990 > 6 7 Na 0.73011902302108 0.75000000000000 0.98846299226295 22.990 > 7 8 Na 0.76988097697892 0.25000000000000 0.48846299226295 22.990 > 8 *9 Zn 0.09129785846936 0.25000000000000 0.59599449213343 65.380 > 9 10 Zn 0.40870214153064 0.75000000000000 0.09599449213342 65.380 > 10 11 Zn 0.90870214153064 0.75000000000000 0.40400550786658 65.380 > 11 12 Zn 0.59129785846936 0.25000000000000 0.90400550786657 65.380 > 12 *13 Br 0.09207470611117 0.25000000000000 0.24051333200813 79.904 > 13 14 Br 0.40792529388883 0.75000000000000 0.74051333200813 79.904 > 14 15 Br 0.90792529388883 0.75000000000000 0.75948666799187 79.904 > 15 16 Br 0.59207470611117 0.25000000000000 0.25948666799187 79.904 > 16 *17 Br 0.43602511264449 0.25000000000000 0.76351668778667 79.904 > 17 18 Br 0.06397488735551 0.75000000000000 0.26351668778667 79.904 > 18 19 Br 0.56397488735551 0.75000000000000 0.23648331221333 79.904 > 19 20 Br 0.93602511264449 0.25000000000000 0.73648331221333 79.904 > 20 *21 Br 0.16751505174048 0.47416507195679 0.74547203386483 79.904 > 21 22 Br 0.33248494825952 0.52583492804321 0.24547203386483 79.904 > 22 23 Br 0.83248494825952 0.97416507195679 0.25452796613517 79.904 > 23 24 Br 0.66751505174048 0.02583492804321 0.75452796613517 79.904 > 24 25 Br 0.83248494825952 0.52583492804321 0.25452796613517 79.904 > 25 26 Br 0.66751505174048 0.47416507195679 0.75452796613517 79.904 > 26 27 Br 0.16751505174048 0.02583492804321 0.74547203386483 79.904 > 27 28 Br 0.33248494825952 0.97416507195679 0.24547203386483 79.904 > 28 -------------------------------- super cell -------------------------------- Lattice vectors: a 14.399433520000001 0.000000000000000 0.000000000000000 b 0.000000000000000 17.038666739999996 0.000000000000000 c 0.000000000000000 0.000000000000000 13.380739080000003 Atomic positions (fractional): *1 Na 0.00000000000000 0.25000000000000 0.00000000000000 22.990 > 1 2 Na 0.00000000000000 0.75000000000000 0.00000000000000 22.990 > 1 3 Na 0.00000000000000 0.25000000000000 0.50000000000000 22.990 > 1 4 Na 0.00000000000000 0.75000000000000 0.50000000000000 22.990 > 1 5 Na 0.50000000000000 0.25000000000000 0.25000000000000 22.990 > 2 6 Na 0.50000000000000 0.75000000000000 0.25000000000000 22.990 > 2 7 Na 0.50000000000000 0.25000000000000 0.75000000000000 22.990 > 2 8 Na 0.50000000000000 0.75000000000000 0.75000000000000 22.990 > 2 9 Na 0.00000000000000 0.00000000000000 0.00000000000000 22.990 > 3 10 Na 0.00000000000000 0.50000000000000 0.00000000000000 22.990 > 3 11 Na 0.00000000000000 0.00000000000000 0.50000000000000 22.990 > 3 12 Na 0.00000000000000 0.50000000000000 0.50000000000000 22.990 > 3 13 Na 0.50000000000000 0.00000000000000 0.25000000000000 22.990 > 4 14 Na 0.50000000000000 0.50000000000000 0.25000000000000 22.990 > 4 15 Na 0.50000000000000 0.00000000000000 0.75000000000000 22.990 > 4 16 Na 0.50000000000000 0.50000000000000 0.75000000000000 22.990 > 4 *17 Na 0.26988097697892 0.12500000000000 0.00576850386852 22.990 > 5 18 Na 0.26988097697892 0.62500000000000 0.00576850386852 22.990 > 5 19 Na 0.26988097697892 0.12500000000000 0.50576850386852 22.990 > 5 20 Na 0.26988097697892 0.62500000000000 0.50576850386852 22.990 > 5 21 Na 0.23011902302108 0.37500000000000 0.25576850386852 22.990 > 6 22 Na 0.23011902302108 0.87500000000000 0.25576850386852 22.990 > 6 23 Na 0.23011902302108 0.37500000000000 0.75576850386852 22.990 > 6 24 Na 0.23011902302108 0.87500000000000 0.75576850386852 22.990 > 6 25 Na 0.73011902302108 0.37500000000000 0.49423149613148 22.990 > 7 26 Na 0.73011902302108 0.87500000000000 0.49423149613148 22.990 > 7 27 Na 0.73011902302108 0.37500000000000 0.99423149613148 22.990 > 7 28 Na 0.73011902302108 0.87500000000000 0.99423149613148 22.990 > 7 29 Na 0.76988097697892 0.12500000000000 0.24423149613148 22.990 > 8 30 Na 0.76988097697892 0.62500000000000 0.24423149613148 22.990 > 8 31 Na 0.76988097697892 0.12500000000000 0.74423149613148 22.990 > 8 32 Na 0.76988097697892 0.62500000000000 0.74423149613148 22.990 > 8 *33 Zn 0.09129785846936 0.12500000000000 0.29799724606671 65.380 > 9 34 Zn 0.09129785846936 0.62500000000000 0.29799724606671 65.380 > 9 35 Zn 0.09129785846936 0.12500000000000 0.79799724606671 65.380 > 9 36 Zn 0.09129785846936 0.62500000000000 0.79799724606671 65.380 > 9 37 Zn 0.40870214153064 0.37500000000000 0.04799724606671 65.380 > 10 38 Zn 0.40870214153064 0.87500000000000 0.04799724606671 65.380 > 10 39 Zn 0.40870214153064 0.37500000000000 0.54799724606671 65.380 > 10 40 Zn 0.40870214153064 0.87500000000000 0.54799724606671 65.380 > 10 41 Zn 0.90870214153064 0.37500000000000 0.20200275393329 65.380 > 11 42 Zn 0.90870214153064 0.87500000000000 0.20200275393329 65.380 > 11 43 Zn 0.90870214153064 0.37500000000000 0.70200275393329 65.380 > 11 44 Zn 0.90870214153064 0.87500000000000 0.70200275393329 65.380 > 11 45 Zn 0.59129785846936 0.12500000000000 0.45200275393329 65.380 > 12 46 Zn 0.59129785846936 0.62500000000000 0.45200275393329 65.380 > 12 47 Zn 0.59129785846936 0.12500000000000 0.95200275393329 65.380 > 12 48 Zn 0.59129785846936 0.62500000000000 0.95200275393329 65.380 > 12 *49 Br 0.09207470611117 0.12500000000000 0.12025666600406 79.904 > 13 50 Br 0.09207470611117 0.62500000000000 0.12025666600406 79.904 > 13 51 Br 0.09207470611117 0.12500000000000 0.62025666600406 79.904 > 13 52 Br 0.09207470611117 0.62500000000000 0.62025666600406 79.904 > 13 53 Br 0.40792529388883 0.37500000000000 0.37025666600406 79.904 > 14 54 Br 0.40792529388883 0.87500000000000 0.37025666600406 79.904 > 14 55 Br 0.40792529388883 0.37500000000000 0.87025666600406 79.904 > 14 56 Br 0.40792529388883 0.87500000000000 0.87025666600406 79.904 > 14 57 Br 0.90792529388883 0.37500000000000 0.37974333399594 79.904 > 15 58 Br 0.90792529388883 0.87500000000000 0.37974333399594 79.904 > 15 59 Br 0.90792529388883 0.37500000000000 0.87974333399594 79.904 > 15 60 Br 0.90792529388883 0.87500000000000 0.87974333399594 79.904 > 15 61 Br 0.59207470611117 0.12500000000000 0.12974333399594 79.904 > 16 62 Br 0.59207470611117 0.62500000000000 0.12974333399594 79.904 > 16 63 Br 0.59207470611117 0.12500000000000 0.62974333399594 79.904 > 16 64 Br 0.59207470611117 0.62500000000000 0.62974333399594 79.904 > 16 *65 Br 0.43602511264449 0.12500000000000 0.38175834389333 79.904 > 17 66 Br 0.43602511264449 0.62500000000000 0.38175834389333 79.904 > 17 67 Br 0.43602511264449 0.12500000000000 0.88175834389333 79.904 > 17 68 Br 0.43602511264449 0.62500000000000 0.88175834389333 79.904 > 17 69 Br 0.06397488735551 0.37500000000000 0.13175834389333 79.904 > 18 70 Br 0.06397488735551 0.87500000000000 0.13175834389333 79.904 > 18 71 Br 0.06397488735551 0.37500000000000 0.63175834389333 79.904 > 18 72 Br 0.06397488735551 0.87500000000000 0.63175834389333 79.904 > 18 73 Br 0.56397488735551 0.37500000000000 0.11824165610667 79.904 > 19 74 Br 0.56397488735551 0.87500000000000 0.11824165610667 79.904 > 19 75 Br 0.56397488735551 0.37500000000000 0.61824165610667 79.904 > 19 76 Br 0.56397488735551 0.87500000000000 0.61824165610667 79.904 > 19 77 Br 0.93602511264449 0.12500000000000 0.36824165610667 79.904 > 20 78 Br 0.93602511264449 0.62500000000000 0.36824165610667 79.904 > 20 79 Br 0.93602511264449 0.12500000000000 0.86824165610667 79.904 > 20 80 Br 0.93602511264449 0.62500000000000 0.86824165610667 79.904 > 20 *81 Br 0.16751505174048 0.23708253597840 0.37273601693241 79.904 > 21 82 Br 0.16751505174048 0.73708253597840 0.37273601693241 79.904 > 21 83 Br 0.16751505174048 0.23708253597840 0.87273601693241 79.904 > 21 84 Br 0.16751505174048 0.73708253597840 0.87273601693241 79.904 > 21 85 Br 0.33248494825952 0.26291746402160 0.12273601693241 79.904 > 22 86 Br 0.33248494825952 0.76291746402160 0.12273601693241 79.904 > 22 87 Br 0.33248494825952 0.26291746402160 0.62273601693241 79.904 > 22 88 Br 0.33248494825952 0.76291746402160 0.62273601693241 79.904 > 22 89 Br 0.83248494825952 0.48708253597840 0.12726398306759 79.904 > 23 90 Br 0.83248494825952 0.98708253597840 0.12726398306759 79.904 > 23 91 Br 0.83248494825952 0.48708253597840 0.62726398306759 79.904 > 23 92 Br 0.83248494825952 0.98708253597840 0.62726398306759 79.904 > 23 93 Br 0.66751505174048 0.01291746402160 0.37726398306759 79.904 > 24 94 Br 0.66751505174048 0.51291746402160 0.37726398306759 79.904 > 24 95 Br 0.66751505174048 0.01291746402160 0.87726398306759 79.904 > 24 96 Br 0.66751505174048 0.51291746402160 0.87726398306759 79.904 > 24 97 Br 0.83248494825952 0.26291746402160 0.12726398306759 79.904 > 25 98 Br 0.83248494825952 0.76291746402160 0.12726398306759 79.904 > 25 99 Br 0.83248494825952 0.26291746402160 0.62726398306759 79.904 > 25 100 Br 0.83248494825952 0.76291746402160 0.62726398306759 79.904 > 25 101 Br 0.66751505174048 0.23708253597840 0.37726398306759 79.904 > 26 102 Br 0.66751505174048 0.73708253597840 0.37726398306759 79.904 > 26 103 Br 0.66751505174048 0.23708253597840 0.87726398306759 79.904 > 26 104 Br 0.66751505174048 0.73708253597840 0.87726398306759 79.904 > 26 105 Br 0.16751505174048 0.01291746402160 0.37273601693241 79.904 > 27 106 Br 0.16751505174048 0.51291746402160 0.37273601693241 79.904 > 27 107 Br 0.16751505174048 0.01291746402160 0.87273601693241 79.904 > 27 108 Br 0.16751505174048 0.51291746402160 0.87273601693241 79.904 > 27 109 Br 0.33248494825952 0.48708253597840 0.12273601693241 79.904 > 28 110 Br 0.33248494825952 0.98708253597840 0.12273601693241 79.904 > 28 111 Br 0.33248494825952 0.48708253597840 0.62273601693241 79.904 > 28 112 Br 0.33248494825952 0.98708253597840 0.62273601693241 79.904 > 28 ---------------------------------------------------------------------------- NAC parameters were read from "phonopy_mlp_eval_fc2_dataset.yaml.xz". --------------------------- Dielectric constant ---------------------------- 2.9897330 0.0000000 0.0000000 0.0000000 2.9841287 0.0000000 0.0000000 0.0000000 3.1247752 -------------------------- Born effective charges -------------------------- 1 Na 0.9656929 -0.2177039 -0.0651936 -0.1687936 1.1380348 0.1125688 0.0330789 -0.0332413 1.2307233 2 Na 0.9656929 -0.2177039 0.0651936 -0.1687936 1.1380348 -0.1125688 -0.0330789 0.0332413 1.2307233 3 Na 0.9656929 0.2177039 -0.0651936 0.1687936 1.1380348 -0.1125688 0.0330789 0.0332413 1.2307233 4 Na 0.9656929 0.2177039 0.0651936 0.1687936 1.1380348 0.1125688 -0.0330789 -0.0332413 1.2307233 5 Na 1.3108408 0.0000000 0.0392945 0.0000000 1.1889572 0.0000000 -0.0447746 0.0000000 1.1010743 6 Na 1.3108408 0.0000000 -0.0392945 0.0000000 1.1889572 0.0000000 0.0447746 0.0000000 1.1010743 7 Na 1.3108408 0.0000000 0.0392945 0.0000000 1.1889572 0.0000000 -0.0447746 0.0000000 1.1010743 8 Na 1.3108408 0.0000000 -0.0392945 0.0000000 1.1889572 0.0000000 0.0447746 0.0000000 1.1010743 9 Zn 1.6725581 0.0000000 0.0014281 0.0000000 1.7512374 0.0000000 0.0172896 0.0000000 2.0462965 10 Zn 1.6725581 0.0000000 -0.0014281 0.0000000 1.7512374 0.0000000 -0.0172896 0.0000000 2.0462965 11 Zn 1.6725581 0.0000000 0.0014281 0.0000000 1.7512374 0.0000000 0.0172896 0.0000000 2.0462965 12 Zn 1.6725581 0.0000000 -0.0014281 0.0000000 1.7512374 0.0000000 -0.0172896 0.0000000 2.0462965 13 Br -0.7434699 0.0000000 -0.0043982 0.0000000 -0.7261924 0.0000000 -0.0028165 0.0000000 -1.6326697 14 Br -0.7434699 0.0000000 0.0043982 0.0000000 -0.7261924 0.0000000 0.0028165 0.0000000 -1.6326697 15 Br -0.7434699 0.0000000 -0.0043982 0.0000000 -0.7261924 0.0000000 -0.0028165 0.0000000 -1.6326697 16 Br -0.7434699 0.0000000 0.0043982 0.0000000 -0.7261924 0.0000000 0.0028165 0.0000000 -1.6326697 17 Br -1.3880497 0.0000000 -0.1028712 0.0000000 -0.7391519 0.0000000 -0.0584815 0.0000000 -0.9164750 18 Br -1.3880497 0.0000000 0.1028712 0.0000000 -0.7391519 0.0000000 0.0584815 0.0000000 -0.9164750 19 Br -1.3880497 0.0000000 -0.1028712 0.0000000 -0.7391519 0.0000000 -0.0584815 0.0000000 -0.9164750 20 Br -1.3880497 0.0000000 0.1028712 0.0000000 -0.7391519 0.0000000 0.0584815 0.0000000 -0.9164750 21 Br -0.9087861 -0.2342286 -0.0696140 -0.2778614 -1.3064426 -0.0983403 -0.0563797 -0.0540201 -0.9144747 22 Br -0.9087861 -0.2342286 0.0696140 -0.2778614 -1.3064426 0.0983403 0.0563797 0.0540201 -0.9144747 23 Br -0.9087861 0.2342286 -0.0696140 0.2778614 -1.3064426 0.0983403 -0.0563797 0.0540201 -0.9144747 24 Br -0.9087861 0.2342286 0.0696140 0.2778614 -1.3064426 -0.0983403 0.0563797 -0.0540201 -0.9144747 25 Br -0.9087861 -0.2342286 -0.0696140 -0.2778614 -1.3064426 -0.0983403 -0.0563797 -0.0540201 -0.9144747 26 Br -0.9087861 -0.2342286 0.0696140 -0.2778614 -1.3064426 0.0983403 0.0563797 0.0540201 -0.9144747 27 Br -0.9087861 0.2342286 -0.0696140 0.2778614 -1.3064426 0.0983403 -0.0563797 0.0540201 -0.9144747 28 Br -0.9087861 0.2342286 0.0696140 0.2778614 -1.3064426 -0.0983403 0.0563797 -0.0540201 -0.9144747 ---------------------------------------------------------------------------- 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: 1910 Number of blocks in projector: 1910 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: 458 Use standard eigh solver. --- Eigsh_solver_block: 2 / 6 --- Block_size: 330 Use standard eigh solver. --- Eigsh_solver_block: 3 / 6 --- Block_size: 330 Use standard eigh solver. --- Eigsh_solver_block: 4 / 6 --- Block_size: 264 Use standard eigh solver. --- Eigsh_solver_block: 5 / 6 --- Block_size: 264 Use standard eigh solver. --- Eigsh_solver_block: 6 / 6 --- Block_size: 264 Use standard eigh solver. Tree of FC basis block matrices: - (1910, 1872), data: False |-- (264, 258), data: True |-- (264, 258), data: True |-- (264, 258), data: True |-- (330, 326), data: True |-- (330, 326), data: True |-- (458, 446), data: True ----- Solver_atoms: 1 -- 112 / 112 Time (Solver_compr_matrix_reshape): 0.003 Solver_block: 100 / 480 - Time: 3.052 Solver_block: 200 / 480 - Time: 3.059 Solver_block: 300 / 480 - Time: 3.071 Solver_block: 400 / 480 - Time: 3.075 Solver_block: 480 / 480 - Time: 2.481 Solver: Calculate X.T @ X and X.T @ y (disp @ compr @ eigvecs).T @ (disp @ compr @ eigvecs): 14.789 --------------------------------- Symfc end -------------------------------- Max drift of force constants: 0.00000000 (zz) 0.00000000 (zz) 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: 1910 Number of blocks in projector: 1910 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: 458 Use standard eigh solver. --- Eigsh_solver_block: 2 / 6 --- Block_size: 330 Use standard eigh solver. --- Eigsh_solver_block: 3 / 6 --- Block_size: 330 Use standard eigh solver. --- Eigsh_solver_block: 4 / 6 --- Block_size: 264 Use standard eigh solver. --- Eigsh_solver_block: 5 / 6 --- Block_size: 264 Use standard eigh solver. --- Eigsh_solver_block: 6 / 6 --- Block_size: 264 Use standard eigh solver. Tree of FC basis block matrices: - (1910, 1872), data: False |-- (264, 258), data: True |-- (264, 258), data: True |-- (264, 258), data: True |-- (330, 326), data: True |-- (330, 326), data: True |-- (458, 446), data: True Max drift after symmetrization by symfc projector: 0.00000000 (zz) 0.00000000 (zz) 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 07:34:54]------------------------- _ ___ _ __ __| | / _ \ '_ \ / _` | | __/ | | | (_| | \___|_| |_|\__,_| ---------------------------- ------ calculate fc3 ------- ---------------------------- _ _____ _ __ | |__ ___ _ __ ___|___ / _ __ _ _ | '_ \| '_ \ / _ \| '_ \ / _ \ |_ \| '_ \| | | | | |_) | | | | (_) | | | | (_) |__) | |_) | |_| | | .__/|_| |_|\___/|_| |_|\___/____/| .__/ \__, | |_| |_| |___/ 3.23.0 -------------------------[time 2026-01-08 07:34:55]------------------------- 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 14.399433520000001 0.000000000000000 0.000000000000000 b 0.000000000000000 8.519333369999998 0.000000000000000 c 0.000000000000000 0.000000000000000 6.690369540000002 Atomic positions (fractional): 1 Na 0.00000000000000 0.50000000000000 0.00000000000000 22.990 2 Na 0.50000000000000 0.50000000000000 0.50000000000000 22.990 3 Na 0.00000000000000 0.00000000000000 0.00000000000000 22.990 4 Na 0.50000000000000 0.00000000000000 0.50000000000000 22.990 5 Na 0.26988097697892 0.25000000000000 0.01153700773705 22.990 6 Na 0.23011902302108 0.75000000000000 0.51153700773705 22.990 7 Na 0.73011902302108 0.75000000000000 0.98846299226295 22.990 8 Na 0.76988097697892 0.25000000000000 0.48846299226295 22.990 9 Zn 0.09129785846936 0.25000000000000 0.59599449213343 65.380 10 Zn 0.40870214153064 0.75000000000000 0.09599449213342 65.380 11 Zn 0.90870214153064 0.75000000000000 0.40400550786658 65.380 12 Zn 0.59129785846936 0.25000000000000 0.90400550786657 65.380 13 Br 0.09207470611117 0.25000000000000 0.24051333200813 79.904 14 Br 0.40792529388883 0.75000000000000 0.74051333200813 79.904 15 Br 0.90792529388883 0.75000000000000 0.75948666799187 79.904 16 Br 0.59207470611117 0.25000000000000 0.25948666799187 79.904 17 Br 0.43602511264449 0.25000000000000 0.76351668778667 79.904 18 Br 0.06397488735551 0.75000000000000 0.26351668778667 79.904 19 Br 0.56397488735551 0.75000000000000 0.23648331221333 79.904 20 Br 0.93602511264449 0.25000000000000 0.73648331221333 79.904 21 Br 0.16751505174048 0.47416507195679 0.74547203386483 79.904 22 Br 0.33248494825952 0.52583492804321 0.24547203386483 79.904 23 Br 0.83248494825952 0.97416507195679 0.25452796613517 79.904 24 Br 0.66751505174048 0.02583492804321 0.75452796613517 79.904 25 Br 0.83248494825952 0.52583492804321 0.25452796613517 79.904 26 Br 0.66751505174048 0.47416507195679 0.75452796613517 79.904 27 Br 0.16751505174048 0.02583492804321 0.74547203386483 79.904 28 Br 0.33248494825952 0.97416507195679 0.24547203386483 79.904 -------------------------------- supercell --------------------------------- Lattice vectors: a 14.399433520000001 0.000000000000000 0.000000000000000 b 0.000000000000000 17.038666739999996 0.000000000000000 c 0.000000000000000 0.000000000000000 13.380739080000003 Atomic positions (fractional): 1 Na 0.00000000000000 0.25000000000000 0.00000000000000 22.990 > 1 2 Na 0.00000000000000 0.75000000000000 0.00000000000000 22.990 > 1 3 Na 0.00000000000000 0.25000000000000 0.50000000000000 22.990 > 1 4 Na 0.00000000000000 0.75000000000000 0.50000000000000 22.990 > 1 5 Na 0.50000000000000 0.25000000000000 0.25000000000000 22.990 > 5 6 Na 0.50000000000000 0.75000000000000 0.25000000000000 22.990 > 5 7 Na 0.50000000000000 0.25000000000000 0.75000000000000 22.990 > 5 8 Na 0.50000000000000 0.75000000000000 0.75000000000000 22.990 > 5 9 Na 0.00000000000000 0.00000000000000 0.00000000000000 22.990 > 9 10 Na 0.00000000000000 0.50000000000000 0.00000000000000 22.990 > 9 11 Na 0.00000000000000 0.00000000000000 0.50000000000000 22.990 > 9 12 Na 0.00000000000000 0.50000000000000 0.50000000000000 22.990 > 9 13 Na 0.50000000000000 0.00000000000000 0.25000000000000 22.990 > 13 14 Na 0.50000000000000 0.50000000000000 0.25000000000000 22.990 > 13 15 Na 0.50000000000000 0.00000000000000 0.75000000000000 22.990 > 13 16 Na 0.50000000000000 0.50000000000000 0.75000000000000 22.990 > 13 17 Na 0.26988097697892 0.12500000000000 0.00576850386852 22.990 > 17 18 Na 0.26988097697892 0.62500000000000 0.00576850386852 22.990 > 17 19 Na 0.26988097697892 0.12500000000000 0.50576850386852 22.990 > 17 20 Na 0.26988097697892 0.62500000000000 0.50576850386852 22.990 > 17 21 Na 0.23011902302108 0.37500000000000 0.25576850386852 22.990 > 21 22 Na 0.23011902302108 0.87500000000000 0.25576850386852 22.990 > 21 23 Na 0.23011902302108 0.37500000000000 0.75576850386852 22.990 > 21 24 Na 0.23011902302108 0.87500000000000 0.75576850386852 22.990 > 21 25 Na 0.73011902302108 0.37500000000000 0.49423149613148 22.990 > 25 26 Na 0.73011902302108 0.87500000000000 0.49423149613148 22.990 > 25 27 Na 0.73011902302108 0.37500000000000 0.99423149613148 22.990 > 25 28 Na 0.73011902302108 0.87500000000000 0.99423149613148 22.990 > 25 29 Na 0.76988097697892 0.12500000000000 0.24423149613148 22.990 > 29 30 Na 0.76988097697892 0.62500000000000 0.24423149613148 22.990 > 29 31 Na 0.76988097697892 0.12500000000000 0.74423149613148 22.990 > 29 32 Na 0.76988097697892 0.62500000000000 0.74423149613148 22.990 > 29 33 Zn 0.09129785846936 0.12500000000000 0.29799724606671 65.380 > 33 34 Zn 0.09129785846936 0.62500000000000 0.29799724606671 65.380 > 33 35 Zn 0.09129785846936 0.12500000000000 0.79799724606671 65.380 > 33 36 Zn 0.09129785846936 0.62500000000000 0.79799724606671 65.380 > 33 37 Zn 0.40870214153064 0.37500000000000 0.04799724606671 65.380 > 37 38 Zn 0.40870214153064 0.87500000000000 0.04799724606671 65.380 > 37 39 Zn 0.40870214153064 0.37500000000000 0.54799724606671 65.380 > 37 40 Zn 0.40870214153064 0.87500000000000 0.54799724606671 65.380 > 37 41 Zn 0.90870214153064 0.37500000000000 0.20200275393329 65.380 > 41 42 Zn 0.90870214153064 0.87500000000000 0.20200275393329 65.380 > 41 43 Zn 0.90870214153064 0.37500000000000 0.70200275393329 65.380 > 41 44 Zn 0.90870214153064 0.87500000000000 0.70200275393329 65.380 > 41 45 Zn 0.59129785846936 0.12500000000000 0.45200275393329 65.380 > 45 46 Zn 0.59129785846936 0.62500000000000 0.45200275393329 65.380 > 45 47 Zn 0.59129785846936 0.12500000000000 0.95200275393329 65.380 > 45 48 Zn 0.59129785846936 0.62500000000000 0.95200275393329 65.380 > 45 49 Br 0.09207470611117 0.12500000000000 0.12025666600406 79.904 > 49 50 Br 0.09207470611117 0.62500000000000 0.12025666600406 79.904 > 49 51 Br 0.09207470611117 0.12500000000000 0.62025666600406 79.904 > 49 52 Br 0.09207470611117 0.62500000000000 0.62025666600406 79.904 > 49 53 Br 0.40792529388883 0.37500000000000 0.37025666600406 79.904 > 53 54 Br 0.40792529388883 0.87500000000000 0.37025666600406 79.904 > 53 55 Br 0.40792529388883 0.37500000000000 0.87025666600406 79.904 > 53 56 Br 0.40792529388883 0.87500000000000 0.87025666600406 79.904 > 53 57 Br 0.90792529388883 0.37500000000000 0.37974333399594 79.904 > 57 58 Br 0.90792529388883 0.87500000000000 0.37974333399594 79.904 > 57 59 Br 0.90792529388883 0.37500000000000 0.87974333399594 79.904 > 57 60 Br 0.90792529388883 0.87500000000000 0.87974333399594 79.904 > 57 61 Br 0.59207470611117 0.12500000000000 0.12974333399594 79.904 > 61 62 Br 0.59207470611117 0.62500000000000 0.12974333399594 79.904 > 61 63 Br 0.59207470611117 0.12500000000000 0.62974333399594 79.904 > 61 64 Br 0.59207470611117 0.62500000000000 0.62974333399594 79.904 > 61 65 Br 0.43602511264449 0.12500000000000 0.38175834389333 79.904 > 65 66 Br 0.43602511264449 0.62500000000000 0.38175834389333 79.904 > 65 67 Br 0.43602511264449 0.12500000000000 0.88175834389333 79.904 > 65 68 Br 0.43602511264449 0.62500000000000 0.88175834389333 79.904 > 65 69 Br 0.06397488735551 0.37500000000000 0.13175834389333 79.904 > 69 70 Br 0.06397488735551 0.87500000000000 0.13175834389333 79.904 > 69 71 Br 0.06397488735551 0.37500000000000 0.63175834389333 79.904 > 69 72 Br 0.06397488735551 0.87500000000000 0.63175834389333 79.904 > 69 73 Br 0.56397488735551 0.37500000000000 0.11824165610667 79.904 > 73 74 Br 0.56397488735551 0.87500000000000 0.11824165610667 79.904 > 73 75 Br 0.56397488735551 0.37500000000000 0.61824165610667 79.904 > 73 76 Br 0.56397488735551 0.87500000000000 0.61824165610667 79.904 > 73 77 Br 0.93602511264449 0.12500000000000 0.36824165610667 79.904 > 77 78 Br 0.93602511264449 0.62500000000000 0.36824165610667 79.904 > 77 79 Br 0.93602511264449 0.12500000000000 0.86824165610667 79.904 > 77 80 Br 0.93602511264449 0.62500000000000 0.86824165610667 79.904 > 77 81 Br 0.16751505174048 0.23708253597840 0.37273601693241 79.904 > 81 82 Br 0.16751505174048 0.73708253597840 0.37273601693241 79.904 > 81 83 Br 0.16751505174048 0.23708253597840 0.87273601693241 79.904 > 81 84 Br 0.16751505174048 0.73708253597840 0.87273601693241 79.904 > 81 85 Br 0.33248494825952 0.26291746402160 0.12273601693241 79.904 > 85 86 Br 0.33248494825952 0.76291746402160 0.12273601693241 79.904 > 85 87 Br 0.33248494825952 0.26291746402160 0.62273601693241 79.904 > 85 88 Br 0.33248494825952 0.76291746402160 0.62273601693241 79.904 > 85 89 Br 0.83248494825952 0.48708253597840 0.12726398306759 79.904 > 89 90 Br 0.83248494825952 0.98708253597840 0.12726398306759 79.904 > 89 91 Br 0.83248494825952 0.48708253597840 0.62726398306759 79.904 > 89 92 Br 0.83248494825952 0.98708253597840 0.62726398306759 79.904 > 89 93 Br 0.66751505174048 0.01291746402160 0.37726398306759 79.904 > 93 94 Br 0.66751505174048 0.51291746402160 0.37726398306759 79.904 > 93 95 Br 0.66751505174048 0.01291746402160 0.87726398306759 79.904 > 93 96 Br 0.66751505174048 0.51291746402160 0.87726398306759 79.904 > 93 97 Br 0.83248494825952 0.26291746402160 0.12726398306759 79.904 > 97 98 Br 0.83248494825952 0.76291746402160 0.12726398306759 79.904 > 97 99 Br 0.83248494825952 0.26291746402160 0.62726398306759 79.904 > 97 100 Br 0.83248494825952 0.76291746402160 0.62726398306759 79.904 > 97 101 Br 0.66751505174048 0.23708253597840 0.37726398306759 79.904 > 101 102 Br 0.66751505174048 0.73708253597840 0.37726398306759 79.904 > 101 103 Br 0.66751505174048 0.23708253597840 0.87726398306759 79.904 > 101 104 Br 0.66751505174048 0.73708253597840 0.87726398306759 79.904 > 101 105 Br 0.16751505174048 0.01291746402160 0.37273601693241 79.904 > 105 106 Br 0.16751505174048 0.51291746402160 0.37273601693241 79.904 > 105 107 Br 0.16751505174048 0.01291746402160 0.87273601693241 79.904 > 105 108 Br 0.16751505174048 0.51291746402160 0.87273601693241 79.904 > 105 109 Br 0.33248494825952 0.48708253597840 0.12273601693241 79.904 > 109 110 Br 0.33248494825952 0.98708253597840 0.12273601693241 79.904 > 109 111 Br 0.33248494825952 0.48708253597840 0.62273601693241 79.904 > 109 112 Br 0.33248494825952 0.98708253597840 0.62273601693241 79.904 > 109 ---------------------------------------------------------------------------- NAC parameters were read from "phono3py_mlp_eval_fc3_disp.yaml.xz". --------------------------- Dielectric constant ---------------------------- 2.9897330 0.0000000 0.0000000 0.0000000 2.9841287 0.0000000 0.0000000 0.0000000 3.1247752 -------------------------- Born effective charges -------------------------- 1 Na 0.9656929 -0.2177039 -0.0651936 -0.1687936 1.1380348 0.1125688 0.0330789 -0.0332413 1.2307233 2 Na 0.9656929 -0.2177039 0.0651936 -0.1687936 1.1380348 -0.1125688 -0.0330789 0.0332413 1.2307233 3 Na 0.9656929 0.2177039 -0.0651936 0.1687936 1.1380348 -0.1125688 0.0330789 0.0332413 1.2307233 4 Na 0.9656929 0.2177039 0.0651936 0.1687936 1.1380348 0.1125688 -0.0330789 -0.0332413 1.2307233 5 Na 1.3108408 0.0000000 0.0392945 0.0000000 1.1889572 0.0000000 -0.0447746 0.0000000 1.1010743 6 Na 1.3108408 0.0000000 -0.0392945 0.0000000 1.1889572 0.0000000 0.0447746 0.0000000 1.1010743 7 Na 1.3108408 0.0000000 0.0392945 0.0000000 1.1889572 0.0000000 -0.0447746 0.0000000 1.1010743 8 Na 1.3108408 0.0000000 -0.0392945 0.0000000 1.1889572 0.0000000 0.0447746 0.0000000 1.1010743 9 Zn 1.6725581 0.0000000 0.0014281 0.0000000 1.7512374 0.0000000 0.0172896 0.0000000 2.0462965 10 Zn 1.6725581 0.0000000 -0.0014281 0.0000000 1.7512374 0.0000000 -0.0172896 0.0000000 2.0462965 11 Zn 1.6725581 0.0000000 0.0014281 0.0000000 1.7512374 0.0000000 0.0172896 0.0000000 2.0462965 12 Zn 1.6725581 0.0000000 -0.0014281 0.0000000 1.7512374 0.0000000 -0.0172896 0.0000000 2.0462965 13 Br -0.7434699 0.0000000 -0.0043982 0.0000000 -0.7261924 0.0000000 -0.0028165 0.0000000 -1.6326697 14 Br -0.7434699 0.0000000 0.0043982 0.0000000 -0.7261924 0.0000000 0.0028165 0.0000000 -1.6326697 15 Br -0.7434699 0.0000000 -0.0043982 0.0000000 -0.7261924 0.0000000 -0.0028165 0.0000000 -1.6326697 16 Br -0.7434699 0.0000000 0.0043982 0.0000000 -0.7261924 0.0000000 0.0028165 0.0000000 -1.6326697 17 Br -1.3880497 0.0000000 -0.1028712 0.0000000 -0.7391519 0.0000000 -0.0584815 0.0000000 -0.9164750 18 Br -1.3880497 0.0000000 0.1028712 0.0000000 -0.7391519 0.0000000 0.0584815 0.0000000 -0.9164750 19 Br -1.3880497 0.0000000 -0.1028712 0.0000000 -0.7391519 0.0000000 -0.0584815 0.0000000 -0.9164750 20 Br -1.3880497 0.0000000 0.1028712 0.0000000 -0.7391519 0.0000000 0.0584815 0.0000000 -0.9164750 21 Br -0.9087861 -0.2342286 -0.0696140 -0.2778614 -1.3064426 -0.0983403 -0.0563797 -0.0540201 -0.9144747 22 Br -0.9087861 -0.2342286 0.0696140 -0.2778614 -1.3064426 0.0983403 0.0563797 0.0540201 -0.9144747 23 Br -0.9087861 0.2342286 -0.0696140 0.2778614 -1.3064426 0.0983403 -0.0563797 0.0540201 -0.9144747 24 Br -0.9087861 0.2342286 0.0696140 0.2778614 -1.3064426 -0.0983403 0.0563797 -0.0540201 -0.9144747 25 Br -0.9087861 -0.2342286 -0.0696140 -0.2778614 -1.3064426 -0.0983403 -0.0563797 -0.0540201 -0.9144747 26 Br -0.9087861 -0.2342286 0.0696140 -0.2778614 -1.3064426 0.0983403 0.0563797 0.0540201 -0.9144747 27 Br -0.9087861 0.2342286 -0.0696140 0.2778614 -1.3064426 0.0983403 -0.0563797 0.0540201 -0.9144747 28 Br -0.9087861 0.2342286 0.0696140 0.2778614 -1.3064426 -0.0983403 0.0563797 -0.0540201 -0.9144747 ---------------------------------------------------------------------------- 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[ 81, 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 (zxz) -0.00000002 (zxz) -0.00000002 (zzx) fc3 was written into "fc3.hdf5". Max drift of fc2: -0.00000000 (zy) -0.00000000 (zy) fc2 was written into "fc2.hdf5". --------------------------- Calculation settings --------------------------- Non-analytical term correction (NAC): True NAC unit conversion factor: 14.39965 BZ integration: Tetrahedron-method Temperatures: 0.0 300.0 Cutoff frequency: 0.01 Frequency conversion factor to THz: 15.63330 ----------- None of ph-ph interaction calculation was performed. ----------- Summary of calculation was written in "phono3py.yaml". -------------------------[time 2026-01-08 07:35:18]------------------------- _ ___ _ __ __| | / _ \ '_ \ / _` | | __/ | | | (_| | \___|_| |_|\__,_| ---------------------------- ------ calculate LTC ------- ---------------------------- _ _____ _ __ | |__ ___ _ __ ___|___ / _ __ _ _ | '_ \| '_ \ / _ \| '_ \ / _ \ |_ \| '_ \| | | | | |_) | | | | (_) | | | | (_) |__) | |_) | |_| | | .__/|_| |_|\___/|_| |_|\___/____/| .__/ \__, | |_| |_| |___/ 3.23.0 -------------------------[time 2026-01-08 07:35:19]------------------------- 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 14.399433520000001 0.000000000000000 0.000000000000000 b 0.000000000000000 8.519333369999998 0.000000000000000 c 0.000000000000000 0.000000000000000 6.690369540000002 Atomic positions (fractional): 1 Na 0.00000000000000 0.50000000000000 0.00000000000000 22.990 2 Na 0.50000000000000 0.50000000000000 0.50000000000000 22.990 3 Na 0.00000000000000 0.00000000000000 0.00000000000000 22.990 4 Na 0.50000000000000 0.00000000000000 0.50000000000000 22.990 5 Na 0.26988097697892 0.25000000000000 0.01153700773705 22.990 6 Na 0.23011902302108 0.75000000000000 0.51153700773705 22.990 7 Na 0.73011902302108 0.75000000000000 0.98846299226295 22.990 8 Na 0.76988097697892 0.25000000000000 0.48846299226295 22.990 9 Zn 0.09129785846936 0.25000000000000 0.59599449213343 65.380 10 Zn 0.40870214153064 0.75000000000000 0.09599449213342 65.380 11 Zn 0.90870214153064 0.75000000000000 0.40400550786658 65.380 12 Zn 0.59129785846936 0.25000000000000 0.90400550786657 65.380 13 Br 0.09207470611117 0.25000000000000 0.24051333200813 79.904 14 Br 0.40792529388883 0.75000000000000 0.74051333200813 79.904 15 Br 0.90792529388883 0.75000000000000 0.75948666799187 79.904 16 Br 0.59207470611117 0.25000000000000 0.25948666799187 79.904 17 Br 0.43602511264449 0.25000000000000 0.76351668778667 79.904 18 Br 0.06397488735551 0.75000000000000 0.26351668778667 79.904 19 Br 0.56397488735551 0.75000000000000 0.23648331221333 79.904 20 Br 0.93602511264449 0.25000000000000 0.73648331221333 79.904 21 Br 0.16751505174048 0.47416507195679 0.74547203386483 79.904 22 Br 0.33248494825952 0.52583492804321 0.24547203386483 79.904 23 Br 0.83248494825952 0.97416507195679 0.25452796613517 79.904 24 Br 0.66751505174048 0.02583492804321 0.75452796613517 79.904 25 Br 0.83248494825952 0.52583492804321 0.25452796613517 79.904 26 Br 0.66751505174048 0.47416507195679 0.75452796613517 79.904 27 Br 0.16751505174048 0.02583492804321 0.74547203386483 79.904 28 Br 0.33248494825952 0.97416507195679 0.24547203386483 79.904 -------------------------------- supercell --------------------------------- Lattice vectors: a 14.399433520000001 0.000000000000000 0.000000000000000 b 0.000000000000000 17.038666739999996 0.000000000000000 c 0.000000000000000 0.000000000000000 13.380739080000003 Atomic positions (fractional): 1 Na 0.00000000000000 0.25000000000000 0.00000000000000 22.990 > 1 2 Na 0.00000000000000 0.75000000000000 0.00000000000000 22.990 > 1 3 Na 0.00000000000000 0.25000000000000 0.50000000000000 22.990 > 1 4 Na 0.00000000000000 0.75000000000000 0.50000000000000 22.990 > 1 5 Na 0.50000000000000 0.25000000000000 0.25000000000000 22.990 > 5 6 Na 0.50000000000000 0.75000000000000 0.25000000000000 22.990 > 5 7 Na 0.50000000000000 0.25000000000000 0.75000000000000 22.990 > 5 8 Na 0.50000000000000 0.75000000000000 0.75000000000000 22.990 > 5 9 Na 0.00000000000000 0.00000000000000 0.00000000000000 22.990 > 9 10 Na 0.00000000000000 0.50000000000000 0.00000000000000 22.990 > 9 11 Na 0.00000000000000 0.00000000000000 0.50000000000000 22.990 > 9 12 Na 0.00000000000000 0.50000000000000 0.50000000000000 22.990 > 9 13 Na 0.50000000000000 0.00000000000000 0.25000000000000 22.990 > 13 14 Na 0.50000000000000 0.50000000000000 0.25000000000000 22.990 > 13 15 Na 0.50000000000000 0.00000000000000 0.75000000000000 22.990 > 13 16 Na 0.50000000000000 0.50000000000000 0.75000000000000 22.990 > 13 17 Na 0.26988097697892 0.12500000000000 0.00576850386852 22.990 > 17 18 Na 0.26988097697892 0.62500000000000 0.00576850386852 22.990 > 17 19 Na 0.26988097697892 0.12500000000000 0.50576850386852 22.990 > 17 20 Na 0.26988097697892 0.62500000000000 0.50576850386852 22.990 > 17 21 Na 0.23011902302108 0.37500000000000 0.25576850386852 22.990 > 21 22 Na 0.23011902302108 0.87500000000000 0.25576850386852 22.990 > 21 23 Na 0.23011902302108 0.37500000000000 0.75576850386852 22.990 > 21 24 Na 0.23011902302108 0.87500000000000 0.75576850386852 22.990 > 21 25 Na 0.73011902302108 0.37500000000000 0.49423149613148 22.990 > 25 26 Na 0.73011902302108 0.87500000000000 0.49423149613148 22.990 > 25 27 Na 0.73011902302108 0.37500000000000 0.99423149613148 22.990 > 25 28 Na 0.73011902302108 0.87500000000000 0.99423149613148 22.990 > 25 29 Na 0.76988097697892 0.12500000000000 0.24423149613148 22.990 > 29 30 Na 0.76988097697892 0.62500000000000 0.24423149613148 22.990 > 29 31 Na 0.76988097697892 0.12500000000000 0.74423149613148 22.990 > 29 32 Na 0.76988097697892 0.62500000000000 0.74423149613148 22.990 > 29 33 Zn 0.09129785846936 0.12500000000000 0.29799724606671 65.380 > 33 34 Zn 0.09129785846936 0.62500000000000 0.29799724606671 65.380 > 33 35 Zn 0.09129785846936 0.12500000000000 0.79799724606671 65.380 > 33 36 Zn 0.09129785846936 0.62500000000000 0.79799724606671 65.380 > 33 37 Zn 0.40870214153064 0.37500000000000 0.04799724606671 65.380 > 37 38 Zn 0.40870214153064 0.87500000000000 0.04799724606671 65.380 > 37 39 Zn 0.40870214153064 0.37500000000000 0.54799724606671 65.380 > 37 40 Zn 0.40870214153064 0.87500000000000 0.54799724606671 65.380 > 37 41 Zn 0.90870214153064 0.37500000000000 0.20200275393329 65.380 > 41 42 Zn 0.90870214153064 0.87500000000000 0.20200275393329 65.380 > 41 43 Zn 0.90870214153064 0.37500000000000 0.70200275393329 65.380 > 41 44 Zn 0.90870214153064 0.87500000000000 0.70200275393329 65.380 > 41 45 Zn 0.59129785846936 0.12500000000000 0.45200275393329 65.380 > 45 46 Zn 0.59129785846936 0.62500000000000 0.45200275393329 65.380 > 45 47 Zn 0.59129785846936 0.12500000000000 0.95200275393329 65.380 > 45 48 Zn 0.59129785846936 0.62500000000000 0.95200275393329 65.380 > 45 49 Br 0.09207470611117 0.12500000000000 0.12025666600406 79.904 > 49 50 Br 0.09207470611117 0.62500000000000 0.12025666600406 79.904 > 49 51 Br 0.09207470611117 0.12500000000000 0.62025666600406 79.904 > 49 52 Br 0.09207470611117 0.62500000000000 0.62025666600406 79.904 > 49 53 Br 0.40792529388883 0.37500000000000 0.37025666600406 79.904 > 53 54 Br 0.40792529388883 0.87500000000000 0.37025666600406 79.904 > 53 55 Br 0.40792529388883 0.37500000000000 0.87025666600406 79.904 > 53 56 Br 0.40792529388883 0.87500000000000 0.87025666600406 79.904 > 53 57 Br 0.90792529388883 0.37500000000000 0.37974333399594 79.904 > 57 58 Br 0.90792529388883 0.87500000000000 0.37974333399594 79.904 > 57 59 Br 0.90792529388883 0.37500000000000 0.87974333399594 79.904 > 57 60 Br 0.90792529388883 0.87500000000000 0.87974333399594 79.904 > 57 61 Br 0.59207470611117 0.12500000000000 0.12974333399594 79.904 > 61 62 Br 0.59207470611117 0.62500000000000 0.12974333399594 79.904 > 61 63 Br 0.59207470611117 0.12500000000000 0.62974333399594 79.904 > 61 64 Br 0.59207470611117 0.62500000000000 0.62974333399594 79.904 > 61 65 Br 0.43602511264449 0.12500000000000 0.38175834389333 79.904 > 65 66 Br 0.43602511264449 0.62500000000000 0.38175834389333 79.904 > 65 67 Br 0.43602511264449 0.12500000000000 0.88175834389333 79.904 > 65 68 Br 0.43602511264449 0.62500000000000 0.88175834389333 79.904 > 65 69 Br 0.06397488735551 0.37500000000000 0.13175834389333 79.904 > 69 70 Br 0.06397488735551 0.87500000000000 0.13175834389333 79.904 > 69 71 Br 0.06397488735551 0.37500000000000 0.63175834389333 79.904 > 69 72 Br 0.06397488735551 0.87500000000000 0.63175834389333 79.904 > 69 73 Br 0.56397488735551 0.37500000000000 0.11824165610667 79.904 > 73 74 Br 0.56397488735551 0.87500000000000 0.11824165610667 79.904 > 73 75 Br 0.56397488735551 0.37500000000000 0.61824165610667 79.904 > 73 76 Br 0.56397488735551 0.87500000000000 0.61824165610667 79.904 > 73 77 Br 0.93602511264449 0.12500000000000 0.36824165610667 79.904 > 77 78 Br 0.93602511264449 0.62500000000000 0.36824165610667 79.904 > 77 79 Br 0.93602511264449 0.12500000000000 0.86824165610667 79.904 > 77 80 Br 0.93602511264449 0.62500000000000 0.86824165610667 79.904 > 77 81 Br 0.16751505174048 0.23708253597840 0.37273601693241 79.904 > 81 82 Br 0.16751505174048 0.73708253597840 0.37273601693241 79.904 > 81 83 Br 0.16751505174048 0.23708253597840 0.87273601693241 79.904 > 81 84 Br 0.16751505174048 0.73708253597840 0.87273601693241 79.904 > 81 85 Br 0.33248494825952 0.26291746402160 0.12273601693241 79.904 > 85 86 Br 0.33248494825952 0.76291746402160 0.12273601693241 79.904 > 85 87 Br 0.33248494825952 0.26291746402160 0.62273601693241 79.904 > 85 88 Br 0.33248494825952 0.76291746402160 0.62273601693241 79.904 > 85 89 Br 0.83248494825952 0.48708253597840 0.12726398306759 79.904 > 89 90 Br 0.83248494825952 0.98708253597840 0.12726398306759 79.904 > 89 91 Br 0.83248494825952 0.48708253597840 0.62726398306759 79.904 > 89 92 Br 0.83248494825952 0.98708253597840 0.62726398306759 79.904 > 89 93 Br 0.66751505174048 0.01291746402160 0.37726398306759 79.904 > 93 94 Br 0.66751505174048 0.51291746402160 0.37726398306759 79.904 > 93 95 Br 0.66751505174048 0.01291746402160 0.87726398306759 79.904 > 93 96 Br 0.66751505174048 0.51291746402160 0.87726398306759 79.904 > 93 97 Br 0.83248494825952 0.26291746402160 0.12726398306759 79.904 > 97 98 Br 0.83248494825952 0.76291746402160 0.12726398306759 79.904 > 97 99 Br 0.83248494825952 0.26291746402160 0.62726398306759 79.904 > 97 100 Br 0.83248494825952 0.76291746402160 0.62726398306759 79.904 > 97 101 Br 0.66751505174048 0.23708253597840 0.37726398306759 79.904 > 101 102 Br 0.66751505174048 0.73708253597840 0.37726398306759 79.904 > 101 103 Br 0.66751505174048 0.23708253597840 0.87726398306759 79.904 > 101 104 Br 0.66751505174048 0.73708253597840 0.87726398306759 79.904 > 101 105 Br 0.16751505174048 0.01291746402160 0.37273601693241 79.904 > 105 106 Br 0.16751505174048 0.51291746402160 0.37273601693241 79.904 > 105 107 Br 0.16751505174048 0.01291746402160 0.87273601693241 79.904 > 105 108 Br 0.16751505174048 0.51291746402160 0.87273601693241 79.904 > 105 109 Br 0.33248494825952 0.48708253597840 0.12273601693241 79.904 > 109 110 Br 0.33248494825952 0.98708253597840 0.12273601693241 79.904 > 109 111 Br 0.33248494825952 0.48708253597840 0.62273601693241 79.904 > 109 112 Br 0.33248494825952 0.98708253597840 0.62273601693241 79.904 > 109 ---------------------------------------------------------------------------- NAC parameters were read from "phono3py.yaml". --------------------------- Dielectric constant ---------------------------- 2.9897330 0.0000000 0.0000000 0.0000000 2.9841287 0.0000000 0.0000000 0.0000000 3.1247752 -------------------------- Born effective charges -------------------------- 1 Na 0.9656929 -0.2177039 -0.0651936 -0.1687936 1.1380348 0.1125688 0.0330789 -0.0332413 1.2307233 2 Na 0.9656929 -0.2177039 0.0651936 -0.1687936 1.1380348 -0.1125688 -0.0330789 0.0332413 1.2307233 3 Na 0.9656929 0.2177039 -0.0651936 0.1687936 1.1380348 -0.1125688 0.0330789 0.0332413 1.2307233 4 Na 0.9656929 0.2177039 0.0651936 0.1687936 1.1380348 0.1125688 -0.0330789 -0.0332413 1.2307233 5 Na 1.3108408 0.0000000 0.0392945 0.0000000 1.1889572 0.0000000 -0.0447746 0.0000000 1.1010743 6 Na 1.3108408 0.0000000 -0.0392945 0.0000000 1.1889572 0.0000000 0.0447746 0.0000000 1.1010743 7 Na 1.3108408 0.0000000 0.0392945 0.0000000 1.1889572 0.0000000 -0.0447746 0.0000000 1.1010743 8 Na 1.3108408 0.0000000 -0.0392945 0.0000000 1.1889572 0.0000000 0.0447746 0.0000000 1.1010743 9 Zn 1.6725581 0.0000000 0.0014281 0.0000000 1.7512374 0.0000000 0.0172896 0.0000000 2.0462965 10 Zn 1.6725581 0.0000000 -0.0014281 0.0000000 1.7512374 0.0000000 -0.0172896 0.0000000 2.0462965 11 Zn 1.6725581 0.0000000 0.0014281 0.0000000 1.7512374 0.0000000 0.0172896 0.0000000 2.0462965 12 Zn 1.6725581 0.0000000 -0.0014281 0.0000000 1.7512374 0.0000000 -0.0172896 0.0000000 2.0462965 13 Br -0.7434699 0.0000000 -0.0043982 0.0000000 -0.7261924 0.0000000 -0.0028165 0.0000000 -1.6326697 14 Br -0.7434699 0.0000000 0.0043982 0.0000000 -0.7261924 0.0000000 0.0028165 0.0000000 -1.6326697 15 Br -0.7434699 0.0000000 -0.0043982 0.0000000 -0.7261924 0.0000000 -0.0028165 0.0000000 -1.6326697 16 Br -0.7434699 0.0000000 0.0043982 0.0000000 -0.7261924 0.0000000 0.0028165 0.0000000 -1.6326697 17 Br -1.3880497 0.0000000 -0.1028712 0.0000000 -0.7391519 0.0000000 -0.0584815 0.0000000 -0.9164750 18 Br -1.3880497 0.0000000 0.1028712 0.0000000 -0.7391519 0.0000000 0.0584815 0.0000000 -0.9164750 19 Br -1.3880497 0.0000000 -0.1028712 0.0000000 -0.7391519 0.0000000 -0.0584815 0.0000000 -0.9164750 20 Br -1.3880497 0.0000000 0.1028712 0.0000000 -0.7391519 0.0000000 0.0584815 0.0000000 -0.9164750 21 Br -0.9087861 -0.2342286 -0.0696140 -0.2778614 -1.3064426 -0.0983403 -0.0563797 -0.0540201 -0.9144747 22 Br -0.9087861 -0.2342286 0.0696140 -0.2778614 -1.3064426 0.0983403 0.0563797 0.0540201 -0.9144747 23 Br -0.9087861 0.2342286 -0.0696140 0.2778614 -1.3064426 0.0983403 -0.0563797 0.0540201 -0.9144747 24 Br -0.9087861 0.2342286 0.0696140 0.2778614 -1.3064426 -0.0983403 0.0563797 -0.0540201 -0.9144747 25 Br -0.9087861 -0.2342286 -0.0696140 -0.2778614 -1.3064426 -0.0983403 -0.0563797 -0.0540201 -0.9144747 26 Br -0.9087861 -0.2342286 0.0696140 -0.2778614 -1.3064426 0.0983403 0.0563797 0.0540201 -0.9144747 27 Br -0.9087861 0.2342286 -0.0696140 0.2778614 -1.3064426 0.0983403 -0.0563797 0.0540201 -0.9144747 28 Br -0.9087861 0.2342286 0.0696140 0.2778614 -1.3064426 -0.0983403 0.0563797 -0.0540201 -0.9144747 ---------------------------------------------------------------------------- fc3 was read from "fc3.hdf5". fc2 was read from "fc2.hdf5". ----------------------------- Force constants ------------------------------ Max drift of fc3: -0.00000002 (zxz) -0.00000002 (zxz) -0.00000002 (zzx) Max drift of fc2: 0.00000000 (zz) 0.00000000 (zz) --------------------------- 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 6 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: 0.44, Number of G-points: 291, Lambda: 0.08 Running harmonic phonon calculations... -------------------- Lattice thermal conductivity (RTA) -------------------- ======================= Grid point 0 (1/32) ======================= q-point: ( 0.00 0.00 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 5.98e-04 5.98e-04 5.98e-04 5.98e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 Number of triplets: 32 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 0.615 ( 0.000 0.000 0.000) 0.000 0.851 ( 0.000 0.000 0.000) 0.000 0.871 ( 0.000 0.000 0.000) 0.000 0.872 ( 0.000 0.000 0.000) 0.000 0.933 ( 0.000 0.000 0.000) 0.000 1.057 ( 0.000 0.000 0.000) 0.000 1.186 ( 0.000 0.000 0.000) 0.000 1.186 ( 0.000 0.000 0.000) 0.000 1.206 ( 0.000 0.000 0.000) 0.000 1.351 ( 0.000 0.000 0.000) 0.000 1.361 ( 0.000 0.000 0.000) 0.000 1.415 ( 0.000 0.000 0.000) 0.000 1.421 ( 0.000 0.000 0.000) 0.000 1.509 ( 0.000 0.000 0.000) 0.000 1.548 ( 0.000 0.000 0.000) 0.000 1.636 ( 0.000 0.000 0.000) 0.000 1.688 ( 0.000 0.000 0.000) 0.000 1.747 ( 0.000 0.000 0.000) 0.000 1.812 ( 0.000 0.000 0.000) 0.000 1.824 ( 0.000 0.000 0.000) 0.000 1.861 ( 0.000 0.000 0.000) 0.000 1.921 ( 0.000 0.000 0.000) 0.000 1.938 ( 0.000 0.000 0.000) 0.000 1.947 ( 0.000 0.000 0.000) 0.000 2.069 ( 0.000 0.000 0.000) 0.000 2.084 ( 0.000 0.000 0.000) 0.000 2.110 ( 0.000 0.000 0.000) 0.000 2.132 ( 0.000 0.000 0.000) 0.000 2.146 ( 0.000 0.000 0.000) 0.000 2.284 ( 0.000 0.000 0.000) 0.000 2.338 ( 0.000 0.000 0.000) 0.000 2.405 ( 0.000 0.000 0.000) 0.000 2.471 ( 0.000 0.000 0.000) 0.000 2.515 ( 0.000 0.000 0.000) 0.000 2.537 ( 0.000 0.000 0.000) 0.000 2.685 ( 0.000 0.000 0.000) 0.000 2.803 ( 0.000 0.000 0.000) 0.000 2.837 ( 0.000 0.000 0.000) 0.000 2.925 ( 0.000 0.000 0.000) 0.000 2.969 ( 0.000 0.000 0.000) 0.000 3.284 ( 0.000 0.000 0.000) 0.000 3.773 ( 0.000 0.000 0.000) 0.000 3.778 ( 0.000 0.000 0.000) 0.000 3.869 ( 0.000 0.000 0.000) 0.000 3.982 ( 0.000 0.000 0.000) 0.000 3.990 ( 0.000 0.000 0.000) 0.000 3.990 ( 0.000 0.000 0.000) 0.000 4.005 ( 0.000 0.000 0.000) 0.000 4.071 ( 0.000 0.000 0.000) 0.000 4.114 ( 0.000 0.000 0.000) 0.000 4.122 ( 0.000 0.000 0.000) 0.000 4.133 ( 0.000 0.000 0.000) 0.000 4.173 ( 0.000 0.000 0.000) 0.000 4.211 ( 0.000 0.000 0.000) 0.000 4.282 ( 0.000 0.000 0.000) 0.000 4.394 ( 0.000 0.000 0.000) 0.000 4.422 ( 0.000 0.000 0.000) 0.000 4.467 ( 0.000 0.000 0.000) 0.000 4.493 ( 0.000 0.000 0.000) 0.000 4.712 ( 0.000 0.000 0.000) 0.000 4.781 ( 0.000 0.000 0.000) 0.000 5.000 ( 0.000 0.000 0.000) 0.000 5.004 ( 0.000 0.000 0.000) 0.000 5.120 ( 0.000 0.000 0.000) 0.000 5.131 ( 0.000 0.000 0.000) 0.000 5.213 ( 0.000 0.000 0.000) 0.000 5.423 ( 0.000 0.000 0.000) 0.000 5.464 ( 0.000 0.000 0.000) 0.000 5.670 ( 0.000 0.000 0.000) 0.000 5.911 ( 0.000 0.000 0.000) 0.000 5.929 ( 0.000 0.000 0.000) 0.000 5.980 ( 0.000 0.000 0.000) 0.000 5.983 ( 0.000 0.000 0.000) 0.000 6.200 ( 0.000 0.000 0.000) 0.000 6.306 ( 0.000 0.000 0.000) 0.000 6.321 ( 0.000 0.000 0.000) 0.000 6.739 ( 0.000 0.000 0.000) 0.000 6.776 ( 0.000 0.000 0.000) 0.000 6.840 ( 0.000 0.000 0.000) 0.000 6.851 ( 0.000 0.000 0.000) 0.000 6.965 ( 0.000 0.000 0.000) 0.000 ======================= Grid point 1 (2/32) ======================= q-point: ( 0.33 0.00 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 5.98e-04 5.98e-04 5.98e-04 5.98e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 Number of triplets: 32 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.276 ( 11.403 0.000 0.000) 11.403 0.327 ( 13.898 0.000 0.000) 13.898 0.499 ( 19.081 0.000 0.000) 19.081 0.511 ( -8.316 0.000 0.000) 8.316 0.652 ( -11.441 0.000 0.000) 11.441 0.839 ( 2.567 0.000 0.000) 2.567 0.906 ( -2.327 0.000 0.000) 2.327 0.940 ( -15.676 0.000 0.000) 15.676 1.017 ( 7.642 0.000 0.000) 7.642 1.148 ( 1.524 0.000 0.000) 1.524 1.177 ( -1.537 0.000 0.000) 1.537 1.200 ( -7.848 0.000 0.000) 7.848 1.323 ( 9.405 0.000 0.000) 9.405 1.421 ( 1.337 0.000 0.000) 1.337 1.457 ( -2.140 0.000 0.000) 2.140 1.462 ( 0.298 0.000 0.000) 0.298 1.527 ( 6.236 0.000 0.000) 6.236 1.607 ( 2.621 0.000 0.000) 2.621 1.642 ( -0.308 0.000 0.000) 0.308 1.672 ( -5.431 0.000 0.000) 5.431 1.725 ( 2.924 0.000 0.000) 2.924 1.751 ( -3.023 0.000 0.000) 3.023 1.788 ( -2.033 0.000 0.000) 2.033 1.803 ( -6.197 0.000 0.000) 6.197 1.904 ( 1.829 0.000 0.000) 1.829 1.936 ( -0.668 0.000 0.000) 0.668 1.943 ( 2.021 0.000 0.000) 2.021 2.016 ( -4.044 0.000 0.000) 4.044 2.117 ( 3.370 0.000 0.000) 3.370 2.157 ( 3.198 0.000 0.000) 3.198 2.217 ( -4.632 0.000 0.000) 4.632 2.227 ( 4.070 0.000 0.000) 4.070 2.232 ( 4.021 0.000 0.000) 4.021 2.310 ( -2.454 0.000 0.000) 2.454 2.334 ( -3.769 0.000 0.000) 3.769 2.399 ( -2.398 0.000 0.000) 2.398 2.618 ( 6.158 0.000 0.000) 6.158 2.646 ( 4.260 0.000 0.000) 4.260 2.736 ( 3.504 0.000 0.000) 3.504 2.759 ( -2.947 0.000 0.000) 2.947 2.806 ( -6.611 0.000 0.000) 6.611 2.809 ( -2.355 0.000 0.000) 2.355 3.103 ( 6.252 0.000 0.000) 6.252 3.231 ( -4.349 0.000 0.000) 4.349 3.773 ( 0.031 0.000 0.000) 0.031 3.775 ( -0.174 0.000 0.000) 0.174 3.897 ( 1.111 0.000 0.000) 1.111 3.942 ( -2.684 0.000 0.000) 2.684 3.976 ( -0.312 0.000 0.000) 0.312 3.981 ( -0.545 0.000 0.000) 0.545 4.034 ( 1.584 0.000 0.000) 1.584 4.059 ( -0.661 0.000 0.000) 0.661 4.064 ( -0.521 0.000 0.000) 0.521 4.072 ( -1.742 0.000 0.000) 1.742 4.195 ( 3.123 0.000 0.000) 3.123 4.257 ( -2.027 0.000 0.000) 2.027 4.328 ( 6.172 0.000 0.000) 6.172 4.378 ( -0.230 0.000 0.000) 0.230 4.416 ( 2.705 0.000 0.000) 2.705 4.463 ( 0.061 0.000 0.000) 0.061 4.476 ( -1.144 0.000 0.000) 1.144 4.537 ( -4.875 0.000 0.000) 4.875 4.822 ( 3.422 0.000 0.000) 3.422 4.928 ( -5.378 0.000 0.000) 5.378 5.001 ( 0.075 0.000 0.000) 0.075 5.003 ( -0.076 0.000 0.000) 0.076 5.161 ( 1.934 0.000 0.000) 1.934 5.199 ( -1.184 0.000 0.000) 1.184 5.273 ( 5.358 0.000 0.000) 5.358 5.381 ( -3.498 0.000 0.000) 3.498 5.647 ( 0.399 0.000 0.000) 0.399 5.661 ( -0.671 0.000 0.000) 0.671 5.929 ( 1.406 0.000 0.000) 1.406 5.938 ( 0.795 0.000 0.000) 0.795 5.964 ( -1.276 0.000 0.000) 1.276 5.964 ( -1.296 0.000 0.000) 1.296 6.236 ( 2.600 0.000 0.000) 2.600 6.295 ( -2.118 0.000 0.000) 2.118 6.747 ( 0.685 0.000 0.000) 0.685 6.765 ( -0.740 0.000 0.000) 0.740 6.794 ( 0.443 0.000 0.000) 0.443 6.810 ( -1.040 0.000 0.000) 1.040 6.897 ( 2.388 0.000 0.000) 2.388 6.948 ( -1.762 0.000 0.000) 1.762 ======================= Grid point 3 (3/32) ======================= q-point: ( 0.00 0.17 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 5.98e-04 5.98e-04 5.98e-04 5.98e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 Number of triplets: 24 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.227 ( 0.000 11.575 0.000) 11.575 0.263 ( 0.000 13.896 0.000) 13.896 0.462 ( 0.000 22.523 0.000) 22.523 0.661 ( 0.000 3.854 0.000) 3.854 0.835 ( 0.000 -0.243 0.000) 0.243 0.877 ( 0.000 0.701 0.000) 0.701 0.884 ( 0.000 0.234 0.000) 0.234 0.962 ( 0.000 -1.387 0.000) 1.387 1.058 ( 0.000 2.016 0.000) 2.016 1.168 ( 0.000 -1.910 0.000) 1.910 1.210 ( 0.000 0.646 0.000) 0.646 1.232 ( 0.000 1.882 0.000) 1.882 1.321 ( 0.000 -5.947 0.000) 5.947 1.349 ( 0.000 -0.505 0.000) 0.505 1.389 ( 0.000 0.173 0.000) 0.173 1.450 ( 0.000 6.273 0.000) 6.273 1.562 ( 0.000 3.294 0.000) 3.294 1.574 ( 0.000 -4.925 0.000) 4.925 1.588 ( 0.000 2.566 0.000) 2.566 1.660 ( 0.000 -2.151 0.000) 2.151 1.755 ( 0.000 -2.784 0.000) 2.784 1.788 ( 0.000 1.905 0.000) 1.905 1.812 ( 0.000 -0.480 0.000) 0.480 1.918 ( 0.000 0.203 0.000) 0.203 1.929 ( 0.000 4.403 0.000) 4.403 1.934 ( 0.000 -1.362 0.000) 1.362 2.041 ( 0.000 7.371 0.000) 7.371 2.079 ( 0.000 -0.080 0.000) 0.080 2.105 ( 0.000 -0.157 0.000) 0.157 2.110 ( 0.000 2.089 0.000) 2.089 2.155 ( 0.000 5.378 0.000) 5.378 2.206 ( 0.000 3.726 0.000) 3.726 2.308 ( 0.000 -1.713 0.000) 1.713 2.323 ( 0.000 1.933 0.000) 1.933 2.409 ( 0.000 0.282 0.000) 0.282 2.489 ( 0.000 -1.315 0.000) 1.315 2.511 ( 0.000 -2.595 0.000) 2.595 2.535 ( 0.000 2.067 0.000) 2.067 2.661 ( 0.000 0.066 0.000) 0.066 2.730 ( 0.000 -5.757 0.000) 5.757 2.858 ( 0.000 0.850 0.000) 0.850 2.914 ( 0.000 -1.665 0.000) 1.665 2.952 ( 0.000 -1.745 0.000) 1.745 3.223 ( 0.000 -5.813 0.000) 5.813 3.791 ( 0.000 1.249 0.000) 1.249 3.806 ( 0.000 2.356 0.000) 2.356 3.869 ( 0.000 0.137 0.000) 0.137 3.951 ( 0.000 -1.871 0.000) 1.871 4.006 ( 0.000 1.546 0.000) 1.546 4.023 ( 0.000 0.108 0.000) 0.108 4.055 ( 0.000 -1.310 0.000) 1.310 4.110 ( 0.000 1.307 0.000) 1.307 4.126 ( 0.000 0.528 0.000) 0.528 4.133 ( 0.000 -0.104 0.000) 0.104 4.143 ( 0.000 -2.801 0.000) 2.801 4.207 ( 0.000 -0.252 0.000) 0.252 4.295 ( 0.000 1.087 0.000) 1.087 4.300 ( 0.000 -0.905 0.000) 0.905 4.388 ( 0.000 -0.814 0.000) 0.814 4.390 ( 0.000 -3.195 0.000) 3.195 4.464 ( 0.000 0.024 0.000) 0.024 4.501 ( 0.000 0.822 0.000) 0.822 4.690 ( 0.000 -2.212 0.000) 2.212 4.702 ( 0.000 -6.083 0.000) 6.083 5.049 ( 0.000 3.532 0.000) 3.532 5.121 ( 0.000 0.058 0.000) 0.058 5.129 ( 0.000 -0.202 0.000) 0.202 5.203 ( 0.000 -0.891 0.000) 0.891 5.442 ( 0.000 0.239 0.000) 0.239 5.443 ( 0.000 1.857 0.000) 1.857 5.463 ( 0.000 -0.096 0.000) 0.096 5.640 ( 0.000 -2.507 0.000) 2.507 5.923 ( 0.000 1.232 0.000) 1.232 5.962 ( 0.000 2.675 0.000) 2.675 5.980 ( 0.000 0.166 0.000) 0.166 6.163 ( 0.000 -3.150 0.000) 3.150 6.347 ( 0.000 3.592 0.000) 3.592 6.358 ( 0.000 3.382 0.000) 3.382 6.662 ( 0.000 -2.354 0.000) 2.354 6.701 ( 0.000 -3.536 0.000) 3.536 6.788 ( 0.000 1.108 0.000) 1.108 6.835 ( 0.000 -0.388 0.000) 0.388 6.845 ( 0.000 -0.530 0.000) 0.530 6.946 ( 0.000 -1.793 0.000) 1.793 ======================= Grid point 4 (4/32) ======================= q-point: ( 0.33 0.17 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 5.98e-04 5.98e-04 5.98e-04 5.98e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 Number of triplets: 36 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.294 ( 8.360 5.046 0.000) 9.765 0.416 ( 10.002 8.365 0.000) 13.039 0.526 ( -8.716 1.892 0.000) 8.919 0.680 ( -4.188 8.352 0.000) 9.343 0.703 ( 7.141 10.202 0.000) 12.453 0.855 ( 2.136 1.314 0.000) 2.508 0.931 ( -2.361 -1.046 0.000) 2.582 0.960 ( 0.565 -1.598 0.000) 1.695 1.080 ( -7.940 9.030 0.000) 12.024 1.083 ( -1.444 -0.167 0.000) 1.454 1.206 ( 1.104 1.051 0.000) 1.524 1.237 ( 2.305 -2.870 0.000) 3.681 1.314 ( 0.212 2.319 0.000) 2.329 1.348 ( 1.010 -6.538 0.000) 6.616 1.441 ( 1.469 -4.223 0.000) 4.472 1.442 ( -0.093 0.962 0.000) 0.967 1.534 ( -0.094 3.347 0.000) 3.348 1.574 ( -1.317 -2.187 0.000) 2.553 1.652 ( 2.868 0.414 0.000) 2.898 1.662 ( 0.961 -3.494 0.000) 3.624 1.733 ( -0.980 -0.434 0.000) 1.072 1.760 ( -2.406 1.877 0.000) 3.051 1.792 ( -1.394 1.451 0.000) 2.012 1.802 ( -3.551 1.819 0.000) 3.989 1.937 ( 1.792 1.660 0.000) 2.442 1.994 ( 2.414 4.445 0.000) 5.058 2.000 ( -3.162 4.844 0.000) 5.784 2.057 ( -3.207 2.554 0.000) 4.099 2.126 ( 2.327 2.581 0.000) 3.475 2.178 ( 4.046 1.971 0.000) 4.500 2.199 ( 1.650 -0.407 0.000) 1.699 2.245 ( 0.506 -1.449 0.000) 1.535 2.280 ( 3.310 4.079 0.000) 5.254 2.281 ( -3.348 1.733 0.000) 3.770 2.390 ( -2.794 -0.957 0.000) 2.953 2.405 ( -4.613 4.378 0.000) 6.360 2.587 ( 5.209 -3.148 0.000) 6.086 2.600 ( 3.406 -5.426 0.000) 6.407 2.712 ( -0.749 -4.118 0.000) 4.186 2.736 ( 3.951 1.496 0.000) 4.225 2.790 ( -6.056 -1.584 0.000) 6.259 2.821 ( -2.936 1.025 0.000) 3.110 3.071 ( 5.613 -2.922 0.000) 6.328 3.181 ( -3.544 -4.764 0.000) 5.937 3.791 ( 0.122 1.587 0.000) 1.592 3.798 ( -0.401 2.318 0.000) 2.352 3.889 ( 1.273 -0.318 0.000) 1.313 3.925 ( -1.735 -1.110 0.000) 2.060 3.999 ( -0.254 1.661 0.000) 1.680 4.016 ( -2.108 1.515 0.000) 2.596 4.043 ( 0.831 -0.776 0.000) 1.138 4.060 ( -0.191 1.366 0.000) 1.379 4.062 ( -1.317 0.224 0.000) 1.336 4.088 ( -1.969 1.352 0.000) 2.389 4.200 ( 2.656 0.468 0.000) 2.697 4.246 ( 0.066 -1.805 0.000) 1.806 4.315 ( 4.074 -0.976 0.000) 4.190 4.363 ( -0.067 -1.523 0.000) 1.525 4.399 ( 1.212 -1.781 0.000) 2.155 4.453 ( -0.814 -7.611 0.000) 7.654 4.465 ( 0.353 0.516 0.000) 0.625 4.485 ( -1.118 0.861 0.000) 1.411 4.714 ( 0.718 -7.347 0.000) 7.382 4.715 ( 1.088 -7.691 0.000) 7.767 5.064 ( 1.331 3.682 0.000) 3.916 5.105 ( -1.747 1.993 0.000) 2.650 5.157 ( 1.751 -0.371 0.000) 1.790 5.191 ( -1.044 -0.730 0.000) 1.274 5.356 ( 0.433 5.075 0.000) 5.093 5.410 ( -2.611 2.541 0.000) 3.644 5.576 ( 3.191 -3.937 0.000) 5.068 5.625 ( -1.325 -2.860 0.000) 3.152 5.934 ( 0.920 1.016 0.000) 1.370 5.957 ( -0.779 0.974 0.000) 1.247 5.988 ( 1.278 2.369 0.000) 2.692 6.056 ( -5.020 2.941 0.000) 5.818 6.307 ( 0.677 6.222 0.000) 6.259 6.339 ( -1.443 4.047 0.000) 4.297 6.707 ( 0.359 -3.826 0.000) 3.843 6.708 ( 0.723 -4.820 0.000) 4.874 6.795 ( 0.471 0.549 0.000) 0.724 6.810 ( -0.897 0.063 0.000) 0.900 6.886 ( 2.095 -1.093 0.000) 2.363 6.930 ( -1.466 -1.684 0.000) 2.233 ======================= Grid point 6 (5/32) ======================= q-point: ( 0.00 0.33 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 5.98e-04 5.98e-04 5.98e-04 5.98e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 Number of triplets: 32 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.451 ( 0.000 11.228 0.000) 11.228 0.538 ( 0.000 13.867 0.000) 13.867 0.724 ( 0.000 2.391 0.000) 2.391 0.842 ( 0.000 -0.970 0.000) 0.970 0.862 ( 0.000 -2.033 0.000) 2.033 0.865 ( 0.000 9.772 0.000) 9.772 0.890 ( 0.000 5.713 0.000) 5.713 0.910 ( 0.000 2.787 0.000) 2.787 1.084 ( 0.000 -2.061 0.000) 2.061 1.086 ( 0.000 -11.496 0.000) 11.496 1.151 ( 0.000 -5.672 0.000) 5.672 1.201 ( 0.000 6.089 0.000) 6.089 1.310 ( 0.000 -4.125 0.000) 4.125 1.361 ( 0.000 4.614 0.000) 4.614 1.443 ( 0.000 2.389 0.000) 2.389 1.463 ( 0.000 -6.312 0.000) 6.312 1.582 ( 0.000 6.432 0.000) 6.432 1.608 ( 0.000 1.201 0.000) 1.201 1.614 ( 0.000 0.239 0.000) 0.239 1.677 ( 0.000 4.317 0.000) 4.317 1.759 ( 0.000 3.263 0.000) 3.263 1.772 ( 0.000 -3.192 0.000) 3.192 1.821 ( 0.000 1.106 0.000) 1.106 1.890 ( 0.000 -3.284 0.000) 3.284 1.946 ( 0.000 2.049 0.000) 2.049 1.980 ( 0.000 0.684 0.000) 0.684 2.110 ( 0.000 3.590 0.000) 3.590 2.114 ( 0.000 1.986 0.000) 1.986 2.145 ( 0.000 1.412 0.000) 1.412 2.200 ( 0.000 7.235 0.000) 7.235 2.282 ( 0.000 4.053 0.000) 4.053 2.283 ( 0.000 7.071 0.000) 7.071 2.293 ( 0.000 -0.395 0.000) 0.395 2.355 ( 0.000 0.780 0.000) 0.780 2.386 ( 0.000 -6.717 0.000) 6.717 2.406 ( 0.000 -0.843 0.000) 0.843 2.438 ( 0.000 -4.747 0.000) 4.747 2.595 ( 0.000 -7.794 0.000) 7.794 2.603 ( 0.000 5.006 0.000) 5.006 2.726 ( 0.000 4.954 0.000) 4.954 2.847 ( 0.000 -5.111 0.000) 5.111 2.880 ( 0.000 1.876 0.000) 1.876 2.902 ( 0.000 -3.256 0.000) 3.256 3.083 ( 0.000 -7.727 0.000) 7.727 3.824 ( 0.000 2.118 0.000) 2.118 3.864 ( 0.000 3.012 0.000) 3.012 3.878 ( 0.000 0.803 0.000) 0.803 3.914 ( 0.000 -2.015 0.000) 2.015 4.007 ( 0.000 -0.994 0.000) 0.994 4.032 ( 0.000 -0.566 0.000) 0.566 4.042 ( 0.000 1.191 0.000) 1.191 4.079 ( 0.000 -2.571 0.000) 2.571 4.116 ( 0.000 -2.051 0.000) 2.051 4.131 ( 0.000 -0.481 0.000) 0.481 4.146 ( 0.000 2.416 0.000) 2.416 4.208 ( 0.000 0.487 0.000) 0.487 4.276 ( 0.000 -1.488 0.000) 1.488 4.308 ( 0.000 -4.644 0.000) 4.644 4.316 ( 0.000 1.034 0.000) 1.034 4.362 ( 0.000 -1.576 0.000) 1.576 4.479 ( 0.000 1.541 0.000) 1.541 4.526 ( 0.000 1.807 0.000) 1.807 4.592 ( 0.000 -4.726 0.000) 4.726 4.634 ( 0.000 -3.243 0.000) 3.243 5.110 ( 0.000 2.641 0.000) 2.641 5.122 ( 0.000 0.076 0.000) 0.076 5.125 ( 0.000 -0.139 0.000) 0.139 5.182 ( 0.000 -1.269 0.000) 1.269 5.448 ( 0.000 0.348 0.000) 0.348 5.460 ( 0.000 -0.197 0.000) 0.197 5.488 ( 0.000 2.527 0.000) 2.527 5.588 ( 0.000 -2.652 0.000) 2.652 5.959 ( 0.000 2.442 0.000) 2.442 5.991 ( 0.000 0.917 0.000) 0.917 6.005 ( 0.000 1.277 0.000) 1.277 6.091 ( 0.000 -3.923 0.000) 3.923 6.430 ( 0.000 4.710 0.000) 4.710 6.437 ( 0.000 4.398 0.000) 4.398 6.603 ( 0.000 -3.641 0.000) 3.641 6.616 ( 0.000 -4.771 0.000) 4.771 6.815 ( 0.000 1.611 0.000) 1.611 6.828 ( 0.000 -0.320 0.000) 0.320 6.833 ( 0.000 -0.583 0.000) 0.583 6.901 ( 0.000 -2.575 0.000) 2.575 ======================= Grid point 7 (6/32) ======================= q-point: ( 0.33 0.33 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 5.98e-04 5.98e-04 5.98e-04 5.98e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 Number of triplets: 40 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.450 ( 2.258 9.517 0.000) 9.781 0.582 ( -7.444 5.463 0.000) 9.233 0.629 ( 6.035 10.915 0.000) 12.473 0.785 ( -5.376 2.347 0.000) 5.866 0.805 ( -1.468 -5.211 0.000) 5.413 0.829 ( -3.767 -3.680 0.000) 5.266 0.974 ( 6.684 11.805 0.000) 13.566 1.011 ( 4.230 4.839 0.000) 6.427 1.091 ( 1.779 -8.899 0.000) 9.075 1.120 ( 0.973 -4.829 0.000) 4.926 1.183 ( -0.762 5.654 0.000) 5.705 1.256 ( 0.899 -1.091 0.000) 1.414 1.266 ( -1.207 3.240 0.000) 3.457 1.341 ( 2.027 -1.651 0.000) 2.614 1.395 ( -4.639 -5.158 0.000) 6.937 1.403 ( -2.727 -0.064 0.000) 2.728 1.597 ( -0.258 2.450 0.000) 2.464 1.601 ( 0.177 3.141 0.000) 3.146 1.636 ( 0.330 -0.652 0.000) 0.730 1.644 ( -1.406 1.872 0.000) 2.341 1.750 ( -0.499 -0.227 0.000) 0.548 1.756 ( -0.245 2.678 0.000) 2.689 1.826 ( 0.359 1.251 0.000) 1.302 1.844 ( -1.340 0.195 0.000) 1.354 1.985 ( 3.768 3.415 0.000) 5.085 2.064 ( 2.067 2.262 0.000) 3.064 2.087 ( -2.075 3.412 0.000) 3.994 2.103 ( -4.216 2.991 0.000) 5.170 2.173 ( 5.638 -1.112 0.000) 5.747 2.206 ( 1.465 3.635 0.000) 3.919 2.234 ( 1.028 4.293 0.000) 4.415 2.263 ( -2.213 2.708 0.000) 3.498 2.305 ( -2.119 -0.378 0.000) 2.152 2.343 ( -4.054 -1.164 0.000) 4.218 2.389 ( 3.900 3.768 0.000) 5.423 2.459 ( 3.664 -6.931 0.000) 7.839 2.495 ( 1.865 -5.811 0.000) 6.103 2.507 ( -5.519 5.428 0.000) 7.741 2.617 ( 2.918 -5.213 0.000) 5.974 2.734 ( -5.835 -4.041 0.000) 7.098 2.801 ( 3.367 4.346 0.000) 5.498 2.858 ( -1.705 3.043 0.000) 3.488 2.994 ( 4.158 -4.714 0.000) 6.286 3.065 ( -1.798 -6.598 0.000) 6.838 3.834 ( 0.806 2.591 0.000) 2.713 3.854 ( -0.739 3.057 0.000) 3.145 3.889 ( 0.687 0.230 0.000) 0.724 3.904 ( -0.630 -1.050 0.000) 1.224 4.019 ( 0.142 -0.573 0.000) 0.590 4.021 ( -0.566 -0.010 0.000) 0.566 4.035 ( 0.681 1.432 0.000) 1.585 4.081 ( -2.520 1.009 0.000) 2.715 4.085 ( 0.501 0.688 0.000) 0.851 4.106 ( -1.621 0.372 0.000) 1.663 4.168 ( 2.218 -5.424 0.000) 5.860 4.198 ( -0.277 -1.854 0.000) 1.875 4.304 ( 0.181 -3.786 0.000) 3.791 4.309 ( -0.384 0.414 0.000) 0.564 4.337 ( 1.868 -2.679 0.000) 3.266 4.359 ( -0.362 -2.019 0.000) 2.052 4.487 ( 0.713 1.681 0.000) 1.826 4.510 ( -1.095 1.728 0.000) 2.046 4.596 ( 0.441 -4.531 0.000) 4.553 4.615 ( -1.175 -3.732 0.000) 3.912 5.119 ( 0.584 2.080 0.000) 2.160 5.126 ( 0.100 0.687 0.000) 0.694 5.148 ( 1.375 -0.484 0.000) 1.458 5.174 ( -0.713 -1.011 0.000) 1.237 5.431 ( 0.593 2.818 0.000) 2.879 5.465 ( -1.714 2.865 0.000) 3.339 5.518 ( 2.713 -2.303 0.000) 3.559 5.569 ( -1.607 -2.688 0.000) 3.132 5.966 ( 0.531 2.146 0.000) 2.211 5.980 ( -0.656 1.476 0.000) 1.615 6.021 ( 1.186 0.532 0.000) 1.300 6.060 ( -2.054 -1.612 0.000) 2.611 6.424 ( -0.093 5.423 0.000) 5.424 6.430 ( -0.455 4.851 0.000) 4.873 6.613 ( 0.454 -4.670 0.000) 4.692 6.617 ( 0.028 -4.891 0.000) 4.891 6.814 ( -0.060 1.299 0.000) 1.300 6.816 ( -0.305 0.539 0.000) 0.619 6.859 ( 1.390 -1.493 0.000) 2.039 6.889 ( -1.030 -2.299 0.000) 2.519 ======================= Grid point 9 (7/32) ======================= q-point: ( 0.00 -0.50 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 5.98e-04 5.98e-04 5.98e-04 5.98e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 Number of triplets: 16 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.663 ( 0.000 -10.326 0.000) 10.326 0.663 ( 0.000 10.326 0.000) 10.326 0.748 ( 0.000 -2.888 0.000) 2.888 0.748 ( 0.000 2.888 0.000) 2.888 0.867 ( 0.000 -7.401 0.000) 7.401 0.867 ( 0.000 7.401 0.000) 7.401 0.980 ( 0.000 -3.660 0.000) 3.660 0.980 ( 0.000 3.660 0.000) 3.660 1.023 ( 0.000 -6.979 0.000) 6.979 1.023 ( 0.000 6.979 0.000) 6.979 1.169 ( 0.000 -10.245 0.000) 10.245 1.169 ( 0.000 10.245 0.000) 10.245 1.333 ( 0.000 -6.806 0.000) 6.806 1.333 ( 0.000 6.806 0.000) 6.806 1.435 ( 0.000 -2.620 0.000) 2.620 1.435 ( 0.000 2.620 0.000) 2.620 1.617 ( 0.000 -0.054 0.000) 0.054 1.617 ( 0.000 0.054 0.000) 0.054 1.689 ( 0.000 -4.886 0.000) 4.886 1.689 ( 0.000 4.886 0.000) 4.886 1.796 ( 0.000 -6.257 0.000) 6.257 1.796 ( 0.000 6.257 0.000) 6.257 1.822 ( 0.000 -1.731 0.000) 1.731 1.822 ( 0.000 1.731 0.000) 1.731 1.976 ( 0.000 -0.872 0.000) 0.872 1.976 ( 0.000 0.872 0.000) 0.872 2.151 ( 0.000 -1.075 0.000) 1.075 2.151 ( 0.000 1.075 0.000) 1.075 2.209 ( 0.000 -6.320 0.000) 6.320 2.209 ( 0.000 6.320 0.000) 6.320 2.329 ( 0.000 -6.064 0.000) 6.064 2.329 ( 0.000 6.064 0.000) 6.064 2.348 ( 0.000 -1.109 0.000) 1.109 2.348 ( 0.000 1.109 0.000) 1.109 2.359 ( 0.000 -3.157 0.000) 3.157 2.359 ( 0.000 3.157 0.000) 3.157 2.437 ( 0.000 -7.756 0.000) 7.756 2.437 ( 0.000 7.756 0.000) 7.756 2.722 ( 0.000 -6.633 0.000) 6.633 2.722 ( 0.000 6.633 0.000) 6.633 2.826 ( 0.000 -4.467 0.000) 4.467 2.826 ( 0.000 4.467 0.000) 4.467 2.949 ( 0.000 -5.415 0.000) 5.415 2.949 ( 0.000 5.415 0.000) 5.415 3.870 ( 0.000 -2.402 0.000) 2.402 3.870 ( 0.000 2.402 0.000) 2.402 3.893 ( 0.000 -0.194 0.000) 0.194 3.893 ( 0.000 0.194 0.000) 0.194 4.010 ( 0.000 -1.554 0.000) 1.554 4.010 ( 0.000 1.554 0.000) 1.554 4.058 ( 0.000 -3.102 0.000) 3.102 4.058 ( 0.000 3.102 0.000) 3.102 4.102 ( 0.000 -2.248 0.000) 2.248 4.102 ( 0.000 2.248 0.000) 2.248 4.200 ( 0.000 -2.591 0.000) 2.591 4.200 ( 0.000 2.591 0.000) 2.591 4.251 ( 0.000 -0.294 0.000) 0.294 4.251 ( 0.000 0.294 0.000) 0.294 4.336 ( 0.000 -1.057 0.000) 1.057 4.336 ( 0.000 1.057 0.000) 1.057 4.521 ( 0.000 -2.708 0.000) 2.708 4.521 ( 0.000 2.708 0.000) 2.708 4.572 ( 0.000 -2.868 0.000) 2.868 4.572 ( 0.000 2.868 0.000) 2.868 5.124 ( 0.000 -0.064 0.000) 0.064 5.124 ( 0.000 0.064 0.000) 0.064 5.153 ( 0.000 -1.748 0.000) 1.748 5.153 ( 0.000 1.748 0.000) 1.748 5.455 ( 0.000 -0.316 0.000) 0.316 5.455 ( 0.000 0.316 0.000) 0.316 5.538 ( 0.000 -2.564 0.000) 2.564 5.538 ( 0.000 2.564 0.000) 2.564 6.009 ( 0.000 -0.656 0.000) 0.656 6.009 ( 0.000 0.656 0.000) 0.656 6.018 ( 0.000 -3.474 0.000) 3.474 6.018 ( 0.000 3.474 0.000) 3.474 6.522 ( 0.000 -4.523 0.000) 4.523 6.522 ( 0.000 4.523 0.000) 4.523 6.524 ( 0.000 -4.552 0.000) 4.552 6.524 ( 0.000 4.552 0.000) 4.552 6.826 ( 0.000 -0.155 0.000) 0.155 6.826 ( 0.000 0.155 0.000) 0.155 6.853 ( 0.000 -2.269 0.000) 2.269 6.853 ( 0.000 2.269 0.000) 2.269 ======================= Grid point 11 (8/32) ======================= q-point: ( 0.33 -0.50 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 5.98e-04 5.98e-04 5.98e-04 5.98e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 Number of triplets: 24 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.639 ( -0.497 -9.451 0.000) 9.464 0.639 ( -0.497 9.451 0.000) 9.464 0.691 ( -4.562 -5.772 0.000) 7.357 0.691 ( -4.562 5.772 0.000) 7.357 0.863 ( 3.099 -11.812 0.000) 12.212 0.863 ( 3.099 11.812 0.000) 12.212 0.946 ( -2.940 -7.655 0.000) 8.200 0.946 ( -2.940 7.655 0.000) 8.200 1.144 ( 6.409 -6.344 0.000) 9.017 1.144 ( 6.409 6.344 0.000) 9.017 1.222 ( 2.343 -8.943 0.000) 9.245 1.222 ( 2.343 8.943 0.000) 9.245 1.299 ( -1.519 -4.935 0.000) 5.163 1.299 ( -1.519 4.935 0.000) 5.163 1.369 ( -4.590 -3.744 0.000) 5.923 1.369 ( -4.590 3.744 0.000) 5.923 1.626 ( 0.439 -0.835 0.000) 0.944 1.626 ( 0.439 0.835 0.000) 0.944 1.649 ( -1.894 -1.877 0.000) 2.666 1.649 ( -1.894 1.877 0.000) 2.666 1.803 ( 0.485 -3.997 0.000) 4.027 1.803 ( 0.485 3.997 0.000) 4.027 1.817 ( -0.517 -2.383 0.000) 2.438 1.817 ( -0.517 2.383 0.000) 2.438 2.052 ( 4.865 -2.892 0.000) 5.660 2.052 ( 4.865 2.892 0.000) 5.660 2.134 ( -1.730 -0.793 0.000) 1.903 2.134 ( -1.730 0.793 0.000) 1.903 2.221 ( 1.053 -5.134 0.000) 5.241 2.221 ( 1.053 5.134 0.000) 5.241 2.272 ( -3.397 -3.699 0.000) 5.022 2.272 ( -3.397 3.699 0.000) 5.022 2.348 ( 0.075 -4.175 0.000) 4.176 2.348 ( 0.075 4.175 0.000) 4.176 2.351 ( -0.152 -5.992 0.000) 5.994 2.351 ( -0.152 5.992 0.000) 5.994 2.511 ( 4.683 -5.599 0.000) 7.299 2.511 ( 4.683 5.599 0.000) 7.299 2.630 ( -5.347 -6.305 0.000) 8.267 2.630 ( -5.347 6.305 0.000) 8.267 2.896 ( 3.268 -5.143 0.000) 6.094 2.896 ( 3.268 5.143 0.000) 6.094 2.942 ( -0.852 -5.504 0.000) 5.569 2.942 ( -0.852 5.504 0.000) 5.569 3.880 ( 0.663 -1.735 0.000) 1.857 3.880 ( 0.663 1.735 0.000) 1.857 3.891 ( -0.245 -0.435 0.000) 0.499 3.891 ( -0.245 0.435 0.000) 0.499 4.033 ( 1.634 -1.927 0.000) 2.527 4.033 ( 1.634 1.927 0.000) 2.527 4.053 ( -0.287 -3.143 0.000) 3.156 4.053 ( -0.287 3.143 0.000) 3.156 4.094 ( -0.097 -1.293 0.000) 1.296 4.094 ( -0.097 1.293 0.000) 1.296 4.135 ( -3.308 -2.681 0.000) 4.258 4.135 ( -3.308 2.681 0.000) 4.258 4.296 ( 1.885 -1.546 0.000) 2.438 4.296 ( 1.885 1.546 0.000) 2.438 4.326 ( -0.828 -1.274 0.000) 1.519 4.326 ( -0.828 1.274 0.000) 1.519 4.529 ( 0.712 -2.618 0.000) 2.713 4.529 ( 0.712 2.618 0.000) 2.713 4.553 ( -1.263 -2.691 0.000) 2.973 4.553 ( -1.263 2.691 0.000) 2.973 5.138 ( 0.876 -0.547 0.000) 1.032 5.138 ( 0.876 0.547 0.000) 1.032 5.151 ( -0.218 -1.334 0.000) 1.352 5.151 ( -0.218 1.334 0.000) 1.352 5.477 ( 1.692 -2.067 0.000) 2.671 5.477 ( 1.692 2.067 0.000) 2.671 5.518 ( -1.556 -2.607 0.000) 3.036 5.518 ( -1.556 2.607 0.000) 3.036 6.010 ( 0.106 -1.322 0.000) 1.326 6.010 ( 0.106 1.322 0.000) 1.326 6.014 ( -0.215 -2.657 0.000) 2.666 6.014 ( -0.215 2.657 0.000) 2.666 6.522 ( 0.010 -4.728 0.000) 4.729 6.522 ( 0.010 4.728 0.000) 4.729 6.523 ( -0.068 -4.695 0.000) 4.696 6.523 ( -0.068 4.695 0.000) 4.696 6.832 ( 0.526 -1.162 0.000) 1.275 6.832 ( 0.526 1.162 0.000) 1.275 6.846 ( -0.539 -1.988 0.000) 2.060 6.846 ( -0.539 1.988 0.000) 2.060 ======================= Grid point 21 (9/32) ======================= q-point: ( 0.00 0.00 0.14) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 5.98e-04 5.98e-04 5.98e-04 5.98e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 Number of triplets: 32 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.293 ( 0.000 0.000 13.574) 13.574 0.304 ( 0.000 0.000 13.973) 13.973 0.620 ( 0.000 0.000 0.084) 0.084 0.638 ( 0.000 0.000 28.787) 28.787 0.882 ( 0.000 0.000 3.068) 3.068 0.887 ( 0.000 0.000 -2.126) 2.126 0.894 ( 0.000 0.000 0.491) 0.491 0.927 ( 0.000 0.000 2.693) 2.693 0.937 ( 0.000 0.000 -6.363) 6.363 1.131 ( 0.000 0.000 -2.066) 2.066 1.195 ( 0.000 0.000 -9.992) 9.992 1.243 ( 0.000 0.000 4.723) 4.723 1.322 ( 0.000 0.000 -6.146) 6.146 1.351 ( 0.000 0.000 -3.657) 3.657 1.363 ( 0.000 0.000 6.881) 6.881 1.473 ( 0.000 0.000 0.409) 0.409 1.490 ( 0.000 0.000 5.866) 5.866 1.535 ( 0.000 0.000 -2.337) 2.337 1.642 ( 0.000 0.000 -0.022) 0.022 1.660 ( 0.000 0.000 -5.963) 5.963 1.703 ( 0.000 0.000 -9.858) 9.858 1.710 ( 0.000 0.000 0.865) 0.865 1.870 ( 0.000 0.000 2.405) 2.405 1.897 ( 0.000 0.000 -4.279) 4.279 1.898 ( 0.000 0.000 0.899) 0.899 1.967 ( 0.000 0.000 10.232) 10.232 2.046 ( 0.000 0.000 7.705) 7.705 2.047 ( 0.000 0.000 -6.144) 6.144 2.075 ( 0.000 0.000 -1.077) 1.077 2.168 ( 0.000 0.000 4.373) 4.373 2.184 ( 0.000 0.000 6.437) 6.437 2.208 ( 0.000 0.000 6.275) 6.275 2.316 ( 0.000 0.000 -2.154) 2.154 2.355 ( 0.000 0.000 4.237) 4.237 2.365 ( 0.000 0.000 -3.569) 3.569 2.437 ( 0.000 0.000 -1.731) 1.731 2.506 ( 0.000 0.000 -0.141) 0.141 2.578 ( 0.000 0.000 2.389) 2.389 2.684 ( 0.000 0.000 -0.095) 0.095 2.755 ( 0.000 0.000 -4.864) 4.864 2.793 ( 0.000 0.000 -3.907) 3.907 2.902 ( 0.000 0.000 -2.474) 2.474 2.952 ( 0.000 0.000 -0.787) 0.787 3.216 ( 0.000 0.000 -6.129) 6.129 3.765 ( 0.000 0.000 -0.743) 0.743 3.772 ( 0.000 0.000 -0.620) 0.620 3.903 ( 0.000 0.000 2.696) 2.696 3.988 ( 0.000 0.000 -0.223) 0.223 3.989 ( 0.000 0.000 -0.027) 0.027 4.010 ( 0.000 0.000 0.381) 0.381 4.066 ( 0.000 0.000 -0.385) 0.385 4.116 ( 0.000 0.000 -0.373) 0.373 4.120 ( 0.000 0.000 -1.133) 1.133 4.136 ( 0.000 0.000 1.855) 1.855 4.176 ( 0.000 0.000 0.365) 0.365 4.220 ( 0.000 0.000 0.855) 0.855 4.278 ( 0.000 0.000 -0.342) 0.342 4.362 ( 0.000 0.000 0.635) 0.635 4.379 ( 0.000 0.000 -1.346) 1.346 4.412 ( 0.000 0.000 -0.733) 0.733 4.468 ( 0.000 0.000 -1.377) 1.377 4.672 ( 0.000 0.000 -4.334) 4.334 4.711 ( 0.000 0.000 3.677) 3.677 4.740 ( 0.000 0.000 -2.249) 2.249 5.000 ( 0.000 0.000 0.043) 0.043 5.004 ( 0.000 0.000 0.013) 0.013 5.139 ( 0.000 0.000 1.382) 1.382 5.154 ( 0.000 0.000 1.954) 1.954 5.372 ( 0.000 0.000 -3.038) 3.038 5.474 ( 0.000 0.000 -0.493) 0.493 5.541 ( 0.000 0.000 -3.876) 3.876 5.675 ( 0.000 0.000 -4.706) 4.706 5.933 ( 0.000 0.000 0.598) 0.598 5.940 ( 0.000 0.000 2.123) 2.123 5.996 ( 0.000 0.000 1.338) 1.338 6.010 ( 0.000 0.000 2.326) 2.326 6.175 ( 0.000 0.000 -2.085) 2.085 6.312 ( 0.000 0.000 0.332) 0.332 6.314 ( 0.000 0.000 -0.791) 0.791 6.657 ( 0.000 0.000 -5.252) 5.252 6.867 ( 0.000 0.000 5.533) 5.533 6.881 ( 0.000 0.000 3.110) 3.110 7.026 ( 0.000 0.000 4.768) 4.768 7.352 ( 0.000 0.000 -0.920) 0.920 ======================= Grid point 22 (10/32) ======================= q-point: ( 0.33 0.00 0.14) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 5.98e-04 5.98e-04 5.98e-04 5.98e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 Number of triplets: 44 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.393 ( 7.195 0.000 9.020) 11.538 0.433 ( 9.384 0.000 8.876) 12.917 0.560 ( -5.875 0.000 3.790) 6.991 0.672 ( -10.485 0.000 3.550) 11.069 0.805 ( 11.797 0.000 21.059) 24.138 0.832 ( 1.166 0.000 -0.390) 1.229 0.883 ( -1.993 0.000 -1.715) 2.630 1.048 ( 6.533 0.000 2.000) 6.832 1.056 ( -2.514 0.000 1.422) 2.888 1.104 ( -1.133 0.000 -0.086) 1.136 1.149 ( -5.108 0.000 3.753) 6.338 1.167 ( -2.952 0.000 -5.356) 6.115 1.311 ( -0.258 0.000 -6.345) 6.350 1.339 ( 4.315 0.000 -2.851) 5.171 1.353 ( -4.580 0.000 -3.165) 5.567 1.454 ( -0.368 0.000 0.849) 0.925 1.495 ( 2.460 0.000 -1.257) 2.762 1.612 ( -4.141 0.000 -2.302) 4.738 1.643 ( 3.315 0.000 -1.535) 3.653 1.674 ( 0.907 0.000 -8.391) 8.439 1.685 ( 0.868 0.000 2.463) 2.612 1.708 ( 3.208 0.000 -2.033) 3.798 1.749 ( -4.610 0.000 -3.220) 5.624 1.838 ( -5.155 0.000 -0.447) 5.174 1.966 ( 0.228 0.000 6.334) 6.338 1.977 ( 2.008 0.000 6.837) 7.125 1.984 ( -1.478 0.000 0.674) 1.624 2.036 ( -2.687 0.000 7.384) 7.858 2.158 ( 2.903 0.000 -2.238) 3.666 2.180 ( 4.722 0.000 -1.748) 5.035 2.215 ( 2.332 0.000 5.654) 6.116 2.242 ( -1.051 0.000 0.091) 1.055 2.283 ( -2.527 0.000 -2.279) 3.403 2.305 ( -3.497 0.000 4.826) 5.960 2.352 ( 1.754 0.000 2.386) 2.961 2.431 ( -1.845 0.000 3.933) 4.344 2.562 ( 5.330 0.000 -3.201) 6.217 2.678 ( -0.182 0.000 -1.262) 1.275 2.708 ( 1.530 0.000 -1.862) 2.410 2.722 ( 2.564 0.000 -1.301) 2.875 2.774 ( -1.635 0.000 -3.115) 3.519 2.826 ( -4.929 0.000 0.921) 5.014 3.043 ( 5.535 0.000 -5.053) 7.495 3.164 ( -4.225 0.000 -6.005) 7.342 3.765 ( 0.069 0.000 -0.703) 0.706 3.769 ( -0.204 0.000 -0.637) 0.669 3.927 ( 1.910 0.000 2.412) 3.077 3.974 ( -0.322 0.000 -0.243) 0.404 3.979 ( -0.640 0.000 -0.164) 0.660 3.999 ( -4.418 0.000 1.479) 4.659 4.040 ( 1.731 0.000 0.503) 1.802 4.078 ( 0.095 0.000 1.061) 1.065 4.080 ( -1.714 0.000 0.527) 1.794 4.105 ( -3.049 0.000 3.873) 4.929 4.195 ( 2.967 0.000 0.110) 2.969 4.254 ( -1.948 0.000 -0.241) 1.963 4.311 ( 5.228 0.000 -1.390) 5.410 4.366 ( -0.814 0.000 -1.305) 1.538 4.411 ( 2.498 0.000 -0.686) 2.590 4.459 ( -0.964 0.000 -2.045) 2.261 4.465 ( 2.651 0.000 1.003) 2.835 4.570 ( -5.275 0.000 3.303) 6.224 4.739 ( 2.673 0.000 -6.414) 6.948 4.799 ( -1.051 0.000 -5.972) 6.064 5.001 ( 0.070 0.000 0.037) 0.079 5.003 ( -0.069 0.000 0.022) 0.072 5.167 ( 2.218 0.000 0.827) 2.367 5.181 ( 1.276 0.000 1.774) 2.185 5.375 ( -0.002 0.000 -0.625) 0.625 5.400 ( -3.031 0.000 3.204) 4.411 5.564 ( 1.309 0.000 -5.511) 5.665 5.610 ( -2.783 0.000 -4.358) 5.170 5.946 ( 1.081 0.000 0.817) 1.355 5.960 ( 1.530 0.000 2.189) 2.670 5.981 ( -1.812 0.000 1.502) 2.354 5.996 ( -1.096 0.000 1.982) 2.265 6.220 ( 3.031 0.000 -1.370) 3.326 6.286 ( -2.299 0.000 -0.901) 2.469 6.486 ( 8.707 0.000 -8.257) 12.000 6.622 ( -3.289 0.000 -6.786) 7.541 6.880 ( 0.744 0.000 5.159) 5.212 6.885 ( 0.210 0.000 3.682) 3.688 7.041 ( 1.987 0.000 6.220) 6.530 7.162 ( -9.002 0.000 8.215) 12.187 ======================= Grid point 24 (11/32) ======================= q-point: ( 0.00 0.17 0.14) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 5.98e-04 5.98e-04 5.98e-04 5.98e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 Number of triplets: 42 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.371 ( 0.000 6.383 10.750) 12.502 0.410 ( 0.000 8.529 10.318) 13.387 0.692 ( 0.000 6.286 2.132) 6.638 0.753 ( 0.000 10.476 19.055) 21.745 0.852 ( 0.000 -1.328 1.716) 2.169 0.885 ( 0.000 0.550 1.498) 1.595 0.912 ( 0.000 1.037 1.796) 2.074 0.933 ( 0.000 1.282 -2.365) 2.691 1.038 ( 0.000 5.716 -0.381) 5.729 1.125 ( 0.000 1.431 -1.728) 2.244 1.136 ( 0.000 -5.064 -7.574) 9.111 1.287 ( 0.000 2.833 1.365) 3.144 1.291 ( 0.000 -4.206 -4.302) 6.016 1.324 ( 0.000 -3.958 3.623) 5.366 1.349 ( 0.000 -0.014 -3.182) 3.182 1.436 ( 0.000 2.365 0.801) 2.497 1.550 ( 0.000 0.173 -0.382) 0.419 1.576 ( 0.000 -3.171 -1.472) 3.496 1.614 ( 0.000 6.800 2.430) 7.221 1.641 ( 0.000 -1.532 -3.447) 3.773 1.716 ( 0.000 3.397 -5.078) 6.110 1.806 ( 0.000 4.981 -5.264) 7.247 1.857 ( 0.000 -1.384 2.050) 2.473 1.857 ( 0.000 -2.274 4.078) 4.669 1.879 ( 0.000 -1.787 0.203) 1.799 2.022 ( 0.000 -1.034 5.743) 5.835 2.031 ( 0.000 4.296 0.313) 4.307 2.050 ( 0.000 0.821 -4.568) 4.642 2.142 ( 0.000 -1.723 3.150) 3.590 2.144 ( 0.000 4.106 0.367) 4.122 2.203 ( 0.000 0.182 3.887) 3.891 2.253 ( 0.000 4.086 6.751) 7.892 2.257 ( 0.000 -1.149 -1.929) 2.245 2.366 ( 0.000 0.017 -3.853) 3.853 2.402 ( 0.000 2.864 4.394) 5.245 2.506 ( 0.000 2.123 1.147) 2.413 2.522 ( 0.000 2.320 -0.486) 2.370 2.527 ( 0.000 -3.179 1.553) 3.538 2.682 ( 0.000 0.334 1.188) 1.234 2.722 ( 0.000 -3.291 -1.917) 3.809 2.791 ( 0.000 -0.275 -5.171) 5.178 2.886 ( 0.000 -1.809 -2.714) 3.261 2.940 ( 0.000 -1.237 -0.992) 1.585 3.157 ( 0.000 -5.593 -5.960) 8.173 3.787 ( 0.000 1.513 -0.389) 1.562 3.793 ( 0.000 2.598 -0.787) 2.715 3.893 ( 0.000 -0.675 1.876) 1.994 3.983 ( 0.000 -1.308 1.020) 1.659 4.004 ( 0.000 1.399 -0.195) 1.413 4.015 ( 0.000 0.246 -0.263) 0.360 4.071 ( 0.000 -0.033 -0.404) 0.406 4.124 ( 0.000 1.058 0.048) 1.059 4.128 ( 0.000 0.297 -0.679) 0.741 4.139 ( 0.000 0.292 2.124) 2.144 4.152 ( 0.000 -1.973 0.750) 2.111 4.212 ( 0.000 -0.732 0.628) 0.965 4.284 ( 0.000 0.409 -0.884) 0.974 4.333 ( 0.000 -3.134 1.881) 3.655 4.374 ( 0.000 -0.719 -1.283) 1.471 4.382 ( 0.000 -2.888 -0.528) 2.936 4.452 ( 0.000 -1.422 -1.271) 1.907 4.570 ( 0.000 -4.165 5.655) 7.023 4.628 ( 0.000 -4.000 -4.170) 5.778 4.706 ( 0.000 -2.633 -0.474) 2.676 5.048 ( 0.000 3.850 -0.255) 3.859 5.135 ( 0.000 2.717 -0.934) 2.873 5.149 ( 0.000 3.444 -0.452) 3.474 5.154 ( 0.000 -0.020 2.078) 2.078 5.374 ( 0.000 0.223 -3.685) 3.691 5.473 ( 0.000 -0.027 -1.201) 1.201 5.488 ( 0.000 -5.608 1.296) 5.756 5.563 ( 0.000 -2.440 -6.209) 6.672 5.931 ( 0.000 0.652 0.919) 1.127 5.992 ( 0.000 2.328 2.447) 3.378 5.995 ( 0.000 0.159 1.375) 1.384 6.176 ( 0.000 -1.509 0.802) 1.709 6.259 ( 0.000 13.837 -10.850) 17.583 6.278 ( 0.000 0.999 -3.735) 3.866 6.383 ( 0.000 3.768 0.039) 3.768 6.628 ( 0.000 -2.754 -5.158) 5.847 6.861 ( 0.000 -0.370 5.392) 5.405 6.879 ( 0.000 -0.146 3.274) 3.277 7.005 ( 0.000 -2.047 4.627) 5.059 7.184 ( 0.000 -11.465 7.888) 13.916 ======================= Grid point 25 (12/32) ======================= q-point: ( 0.33 0.17 0.14) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 5.98e-04 5.98e-04 5.98e-04 5.98e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 Number of triplets: 63 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.424 ( 5.958 4.171 10.089) 12.438 0.522 ( 7.635 6.681 7.235) 12.461 0.598 ( -7.359 3.243 6.100) 10.094 0.720 ( -8.583 4.242 2.145) 9.812 0.839 ( 2.668 3.217 3.839) 5.675 0.899 ( -1.470 1.990 1.180) 2.741 0.914 ( 7.340 3.978 8.534) 11.939 0.994 ( 3.609 -0.733 2.105) 4.242 1.072 ( -1.924 -1.645 -1.206) 2.804 1.141 ( -4.132 4.365 0.838) 6.068 1.150 ( 4.048 1.896 -3.416) 5.626 1.212 ( -1.906 1.535 -0.152) 2.452 1.264 ( -1.203 -4.167 -2.504) 5.008 1.306 ( -2.193 -0.170 -2.057) 3.011 1.405 ( 2.232 -0.234 -0.174) 2.251 1.446 ( 2.708 -0.304 -3.194) 4.199 1.470 ( -3.607 1.251 -1.642) 4.156 1.546 ( -3.107 -3.739 -0.493) 4.886 1.617 ( 1.603 -1.540 -3.964) 4.545 1.714 ( -3.246 0.509 0.753) 3.371 1.724 ( 2.901 3.298 1.769) 4.735 1.738 ( 0.705 2.953 -3.443) 4.590 1.792 ( -0.591 3.832 -5.146) 6.443 1.846 ( -2.796 1.003 -0.150) 2.975 1.952 ( 2.607 -0.689 6.253) 6.810 1.992 ( -0.838 0.699 4.127) 4.269 2.017 ( -0.865 2.583 0.884) 2.864 2.049 ( -2.845 0.431 2.535) 3.835 2.147 ( 1.669 1.542 -1.449) 2.695 2.166 ( 2.589 -1.209 -2.510) 3.803 2.228 ( 1.487 -2.284 -0.251) 2.737 2.263 ( 0.382 2.707 3.544) 4.476 2.298 ( -0.771 2.252 -1.216) 2.673 2.323 ( 0.237 1.601 5.273) 5.516 2.385 ( -0.727 1.991 2.718) 3.447 2.445 ( -3.202 2.029 3.038) 4.858 2.576 ( 4.247 0.963 -1.030) 4.475 2.630 ( 4.259 -4.596 1.611) 6.470 2.685 ( -2.093 -1.496 -3.037) 3.980 2.737 ( 3.537 1.110 -0.248) 3.716 2.746 ( -3.230 -2.087 -2.310) 4.486 2.826 ( -3.837 -0.192 -0.299) 3.853 3.016 ( 4.673 -2.567 -4.771) 7.155 3.116 ( -3.406 -4.538 -5.852) 8.151 3.787 ( 0.021 1.766 -0.466) 1.827 3.790 ( -0.211 2.339 -0.665) 2.441 3.914 ( 1.692 -0.869 1.860) 2.661 3.963 ( -1.903 -1.431 1.773) 2.969 3.993 ( -0.148 1.444 -0.355) 1.494 4.009 ( -1.467 0.799 -0.478) 1.738 4.055 ( 0.435 0.610 -0.050) 0.751 4.071 ( -1.090 0.208 0.246) 1.137 4.091 ( -1.068 0.144 2.686) 2.894 4.106 ( -2.575 0.519 2.138) 3.387 4.201 ( 2.504 0.590 0.076) 2.573 4.245 ( -0.139 -1.395 -0.032) 1.402 4.297 ( 3.490 -1.119 -1.432) 3.935 4.351 ( -1.004 -1.610 -1.288) 2.293 4.397 ( 1.855 -1.793 -0.415) 2.613 4.429 ( 0.931 -4.299 -1.426) 4.624 4.460 ( 1.409 -0.101 -0.006) 1.412 4.526 ( -3.196 -2.320 3.700) 5.412 4.657 ( 1.717 -5.841 -3.742) 7.146 4.692 ( -1.167 -5.191 -1.973) 5.674 5.061 ( 1.118 4.231 -0.464) 4.401 5.100 ( -2.103 4.350 -0.982) 4.931 5.178 ( 1.513 0.694 0.818) 1.855 5.183 ( 1.440 0.470 1.610) 2.211 5.380 ( 0.207 0.528 -1.442) 1.550 5.399 ( -2.276 0.092 0.978) 2.479 5.532 ( 0.992 -3.217 -3.734) 5.027 5.551 ( -0.835 -2.992 -5.816) 6.594 5.941 ( 0.938 0.707 0.923) 1.494 5.971 ( -1.447 0.442 1.276) 1.979 6.015 ( 1.625 2.705 2.149) 3.818 6.076 ( -3.909 3.334 1.480) 5.347 6.270 ( 2.331 4.708 -2.524) 5.828 6.324 ( -1.658 3.920 -2.146) 4.766 6.487 ( 6.806 0.147 -8.168) 10.632 6.598 ( -2.804 -2.258 -6.564) 7.487 6.872 ( 0.719 -0.526 5.175) 5.251 6.881 ( 0.026 -0.351 3.851) 3.867 7.014 ( 1.284 -2.495 5.851) 6.489 7.090 ( -5.251 -5.902 8.582) 11.664 ======================= Grid point 27 (13/32) ======================= q-point: ( 0.00 0.33 0.14) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 5.98e-04 5.98e-04 5.98e-04 5.98e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 Number of triplets: 44 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.527 ( 0.000 8.918 6.695) 11.151 0.585 ( 0.000 9.349 5.505) 10.849 0.783 ( 0.000 1.247 5.177) 5.326 0.833 ( 0.000 -1.453 -0.103) 1.457 0.873 ( 0.000 -5.424 1.676) 5.677 0.896 ( 0.000 7.020 0.435) 7.033 0.930 ( 0.000 -0.907 -0.440) 1.008 1.022 ( 0.000 -4.187 -1.831) 4.570 1.064 ( 0.000 13.458 14.736) 19.956 1.154 ( 0.000 5.497 -3.669) 6.609 1.158 ( 0.000 -2.382 4.443) 5.042 1.200 ( 0.000 -5.354 3.280) 6.279 1.258 ( 0.000 2.238 -8.639) 8.924 1.318 ( 0.000 -0.569 -5.242) 5.273 1.348 ( 0.000 -0.138 0.245) 0.281 1.475 ( 0.000 -5.606 4.595) 7.249 1.508 ( 0.000 3.077 -4.744) 5.655 1.568 ( 0.000 -0.389 -2.445) 2.476 1.665 ( 0.000 3.829 -2.628) 4.644 1.739 ( 0.000 5.901 2.152) 6.281 1.786 ( 0.000 1.815 -2.775) 3.316 1.820 ( 0.000 -1.564 -6.517) 6.702 1.825 ( 0.000 -0.782 6.545) 6.591 1.848 ( 0.000 -0.295 4.316) 4.326 1.894 ( 0.000 4.003 -5.374) 6.702 1.995 ( 0.000 -2.034 5.944) 6.283 2.063 ( 0.000 -0.771 -4.896) 4.957 2.112 ( 0.000 4.231 1.124) 4.377 2.116 ( 0.000 -4.245 -5.587) 7.016 2.150 ( 0.000 3.576 -2.090) 4.142 2.233 ( 0.000 1.477 -1.984) 2.473 2.316 ( 0.000 2.472 -0.012) 2.472 2.343 ( 0.000 4.588 6.872) 8.263 2.358 ( 0.000 -0.417 1.923) 1.968 2.421 ( 0.000 -0.472 1.698) 1.762 2.425 ( 0.000 -2.444 1.594) 2.918 2.523 ( 0.000 -2.272 4.528) 5.066 2.610 ( 0.000 4.566 1.740) 4.887 2.634 ( 0.000 -4.231 1.582) 4.517 2.729 ( 0.000 4.011 0.045) 4.011 2.795 ( 0.000 0.884 -5.199) 5.273 2.828 ( 0.000 -4.043 -1.638) 4.362 2.909 ( 0.000 -1.648 -1.085) 1.973 3.025 ( 0.000 -7.057 -5.175) 8.751 3.829 ( 0.000 2.735 0.317) 2.753 3.855 ( 0.000 3.259 -0.527) 3.302 3.888 ( 0.000 0.212 0.813) 0.840 3.946 ( 0.000 -2.445 1.814) 3.045 4.007 ( 0.000 -0.541 -0.077) 0.546 4.031 ( 0.000 0.751 -0.835) 1.123 4.063 ( 0.000 -0.220 1.069) 1.091 4.088 ( 0.000 -2.311 0.898) 2.479 4.130 ( 0.000 -1.114 1.295) 1.709 4.143 ( 0.000 -0.894 1.832) 2.038 4.160 ( 0.000 1.927 0.944) 2.146 4.198 ( 0.000 -0.228 -0.691) 0.728 4.264 ( 0.000 -2.921 -0.664) 2.995 4.276 ( 0.000 -2.210 -1.812) 2.858 4.322 ( 0.000 -1.695 -0.262) 1.715 4.348 ( 0.000 -1.602 -1.183) 1.992 4.451 ( 0.000 1.259 -1.559) 2.004 4.547 ( 0.000 -3.715 -2.622) 4.547 4.558 ( 0.000 1.250 2.280) 2.600 4.650 ( 0.000 -2.979 0.509) 3.022 5.122 ( 0.000 3.344 0.547) 3.388 5.146 ( 0.000 0.305 1.786) 1.812 5.153 ( 0.000 -0.041 2.214) 2.214 5.198 ( 0.000 0.281 0.886) 0.929 5.381 ( 0.000 0.397 -4.809) 4.826 5.409 ( 0.000 -2.191 -3.203) 3.881 5.479 ( 0.000 0.733 -2.520) 2.625 5.532 ( 0.000 -1.504 -5.000) 5.221 5.962 ( 0.000 2.554 0.455) 2.594 6.006 ( 0.000 0.957 1.553) 1.824 6.027 ( 0.000 0.949 2.152) 2.352 6.110 ( 0.000 -4.265 1.386) 4.485 6.342 ( 0.000 4.233 -4.932) 6.500 6.425 ( 0.000 3.512 -8.827) 9.500 6.455 ( 0.000 3.479 -0.891) 3.591 6.563 ( 0.000 -3.311 -4.524) 5.606 6.864 ( 0.000 0.852 4.641) 4.719 6.881 ( 0.000 0.576 3.896) 3.939 6.954 ( 0.000 -2.937 4.387) 5.280 7.005 ( 0.000 -6.692 8.337) 10.691 ======================= Grid point 28 (14/32) ======================= q-point: ( 0.33 0.33 0.14) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 5.98e-04 5.98e-04 5.98e-04 5.98e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 Number of triplets: 64 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.541 ( 2.985 7.252 7.843) 11.092 0.663 ( -0.967 5.269 4.681) 7.115 0.677 ( 0.141 7.029 6.271) 9.421 0.813 ( -3.977 2.291 2.548) 5.250 0.834 ( -1.391 -5.114 2.459) 5.843 0.849 ( -3.479 -0.628 1.218) 3.739 0.974 ( 3.868 1.041 -1.225) 4.189 1.029 ( 0.715 -3.994 -2.296) 4.662 1.100 ( 0.562 4.229 1.465) 4.511 1.154 ( -2.160 -2.042 -0.164) 2.977 1.176 ( 3.621 6.641 3.081) 8.168 1.233 ( 2.158 -0.380 -1.923) 2.916 1.276 ( -1.282 1.762 -2.147) 3.060 1.309 ( -1.532 0.809 -0.093) 1.735 1.348 ( 3.414 -1.253 2.998) 4.713 1.436 ( -3.245 -3.470 2.964) 5.599 1.518 ( 0.770 3.245 -4.365) 5.493 1.550 ( -1.470 2.995 -3.569) 4.886 1.610 ( -0.659 0.659 -2.650) 2.809 1.691 ( -5.318 -1.875 0.621) 5.673 1.784 ( 2.415 3.913 2.504) 5.235 1.825 ( -0.412 3.393 1.485) 3.727 1.842 ( 2.120 1.920 -2.167) 3.588 1.883 ( -0.311 1.343 -1.692) 2.183 1.948 ( 4.172 1.111 1.148) 4.467 2.003 ( 0.097 0.354 3.538) 3.557 2.043 ( -1.480 -0.059 -5.058) 5.271 2.073 ( -3.842 2.058 -1.239) 4.531 2.146 ( 2.100 -0.520 -4.649) 5.128 2.172 ( 3.805 -1.553 0.337) 4.123 2.207 ( -1.653 1.958 -3.060) 3.991 2.281 ( -3.526 -2.817 -3.475) 5.696 2.335 ( -0.167 3.974 5.062) 6.438 2.355 ( -1.381 0.383 3.989) 4.238 2.427 ( 4.273 3.930 4.008) 7.055 2.517 ( 2.625 -5.593 2.896) 6.823 2.535 ( -2.934 4.832 3.212) 6.502 2.568 ( 0.994 -2.012 3.336) 4.021 2.627 ( 1.120 -3.802 0.592) 4.008 2.717 ( -4.470 -1.710 -1.730) 5.089 2.787 ( 2.757 3.841 -0.910) 4.814 2.832 ( -1.075 1.596 -2.080) 2.834 2.953 ( 3.002 -3.696 -3.586) 5.960 3.009 ( -1.548 -5.814 -4.926) 7.775 3.835 ( 0.506 3.070 0.039) 3.111 3.848 ( -0.517 3.291 -0.450) 3.362 3.902 ( 1.123 -0.364 1.050) 1.580 3.932 ( -1.192 -1.664 1.703) 2.663 4.010 ( 0.524 0.152 -0.298) 0.622 4.025 ( -0.335 1.203 -0.288) 1.282 4.053 ( -0.181 -0.158 0.709) 0.749 4.087 ( -1.336 0.680 0.004) 1.500 4.094 ( -0.847 0.343 1.747) 1.972 4.118 ( -1.965 0.341 0.877) 2.179 4.178 ( 2.215 -4.979 1.153) 5.570 4.203 ( 0.213 -1.880 0.412) 1.936 4.276 ( 0.668 -2.099 -1.807) 2.849 4.300 ( -0.887 -1.291 -1.022) 1.870 4.330 ( 1.780 -3.109 -0.644) 3.640 4.351 ( -0.077 -2.601 -0.701) 2.695 4.473 ( 1.840 1.412 -0.575) 2.389 4.526 ( -2.300 1.344 1.360) 2.991 4.565 ( 1.553 -3.548 -1.867) 4.299 4.615 ( -2.434 -3.127 -0.328) 3.976 5.131 ( 0.736 2.851 0.648) 3.015 5.146 ( -0.281 1.257 1.337) 1.857 5.176 ( 1.301 -0.387 2.141) 2.535 5.195 ( -0.256 -0.175 1.542) 1.573 5.395 ( 1.061 0.993 -3.096) 3.420 5.412 ( 0.022 1.022 -3.886) 4.018 5.477 ( 0.241 -1.770 -3.807) 4.205 5.507 ( -1.813 -1.981 -5.359) 5.994 5.971 ( 0.751 2.347 0.743) 2.574 5.993 ( -0.929 1.633 1.319) 2.295 6.045 ( 1.289 0.206 2.151) 2.516 6.082 ( -1.823 -1.921 1.815) 3.210 6.366 ( 1.993 4.612 -3.714) 6.248 6.416 ( -1.827 4.516 -2.926) 5.683 6.486 ( 2.878 -0.637 -6.666) 7.289 6.544 ( -1.723 -2.930 -5.516) 6.479 6.871 ( 0.486 0.608 4.790) 4.853 6.879 ( -0.190 0.457 4.282) 4.311 6.956 ( 0.364 -3.165 5.064) 5.983 6.979 ( -1.586 -4.864 7.199) 8.832 ======================= Grid point 30 (15/32) ======================= q-point: ( 0.00 -0.50 0.14) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 5.98e-04 5.98e-04 5.98e-04 5.98e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 Number of triplets: 28 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.698 ( 0.000 -6.983 3.238) 7.697 0.698 ( 0.000 6.983 3.238) 7.697 0.767 ( 0.000 -4.191 2.236) 4.750 0.767 ( 0.000 4.191 2.236) 4.750 0.841 ( 0.000 -2.202 0.922) 2.387 0.841 ( 0.000 2.202 0.922) 2.387 1.054 ( 0.000 -7.769 3.310) 8.445 1.054 ( 0.000 7.769 3.310) 8.445 1.055 ( 0.000 -5.004 2.024) 5.398 1.055 ( 0.000 5.004 2.024) 5.398 1.263 ( 0.000 -4.740 -2.909) 5.562 1.263 ( 0.000 4.740 -2.909) 5.562 1.322 ( 0.000 -7.382 4.513) 8.652 1.322 ( 0.000 7.382 4.513) 8.652 1.327 ( 0.000 -5.334 -0.510) 5.358 1.327 ( 0.000 5.334 -0.510) 5.358 1.549 ( 0.000 -1.471 -4.229) 4.478 1.549 ( 0.000 1.471 -4.229) 4.478 1.744 ( 0.000 -3.540 -3.915) 5.278 1.744 ( 0.000 3.540 -3.915) 5.278 1.802 ( 0.000 -0.927 1.399) 1.678 1.802 ( 0.000 0.927 1.399) 1.678 1.859 ( 0.000 -2.284 2.978) 3.753 1.859 ( 0.000 2.284 2.978) 3.753 1.954 ( 0.000 -1.827 0.276) 1.847 1.954 ( 0.000 1.827 0.276) 1.847 2.048 ( 0.000 -1.324 -7.010) 7.134 2.048 ( 0.000 1.324 -7.010) 7.134 2.204 ( 0.000 -4.173 0.372) 4.190 2.204 ( 0.000 4.173 0.372) 4.190 2.242 ( 0.000 -5.256 -3.489) 6.309 2.242 ( 0.000 5.256 -3.489) 6.309 2.388 ( 0.000 -0.928 0.504) 1.056 2.388 ( 0.000 0.928 0.504) 1.056 2.435 ( 0.000 -2.176 5.269) 5.701 2.435 ( 0.000 2.176 5.269) 5.701 2.514 ( 0.000 -4.937 5.143) 7.130 2.514 ( 0.000 4.937 5.143) 7.130 2.731 ( 0.000 -5.551 -0.130) 5.553 2.731 ( 0.000 5.551 -0.130) 5.553 2.798 ( 0.000 -1.909 -1.591) 2.486 2.798 ( 0.000 1.909 -1.591) 2.486 2.913 ( 0.000 -3.437 -3.248) 4.729 2.913 ( 0.000 3.437 -3.248) 4.729 3.889 ( 0.000 -2.886 0.947) 3.037 3.889 ( 0.000 2.886 0.947) 3.037 3.893 ( 0.000 -0.001 0.394) 0.394 3.893 ( 0.000 0.001 0.394) 0.394 4.012 ( 0.000 -1.294 0.161) 1.304 4.012 ( 0.000 1.294 0.161) 1.304 4.090 ( 0.000 -2.050 2.618) 3.325 4.090 ( 0.000 2.050 2.618) 3.325 4.096 ( 0.000 -0.791 -0.180) 0.811 4.096 ( 0.000 0.791 -0.180) 0.811 4.199 ( 0.000 -1.309 -0.275) 1.337 4.199 ( 0.000 1.309 -0.275) 1.337 4.230 ( 0.000 -0.020 -1.653) 1.653 4.230 ( 0.000 0.020 -1.653) 1.653 4.322 ( 0.000 -0.886 -1.132) 1.438 4.322 ( 0.000 0.886 -1.132) 1.438 4.488 ( 0.000 -2.429 -1.753) 2.995 4.488 ( 0.000 2.429 -1.753) 2.995 4.596 ( 0.000 -2.461 1.273) 2.771 4.596 ( 0.000 2.461 1.273) 2.771 5.150 ( 0.000 -0.124 2.127) 2.130 5.150 ( 0.000 0.124 2.127) 2.130 5.177 ( 0.000 -2.086 1.641) 2.654 5.177 ( 0.000 2.086 1.641) 2.654 5.388 ( 0.000 -0.446 -5.151) 5.171 5.388 ( 0.000 0.446 -5.151) 5.171 5.501 ( 0.000 -1.480 -3.751) 4.032 5.501 ( 0.000 1.480 -3.751) 4.032 6.023 ( 0.000 -1.347 1.197) 1.802 6.023 ( 0.000 1.347 1.197) 1.802 6.031 ( 0.000 -1.798 1.357) 2.253 6.031 ( 0.000 1.798 1.357) 2.253 6.418 ( 0.000 -3.087 -5.769) 6.543 6.418 ( 0.000 3.087 -5.769) 6.543 6.512 ( 0.000 -2.328 -2.807) 3.647 6.512 ( 0.000 2.328 -2.807) 3.647 6.895 ( 0.000 -1.720 3.599) 3.989 6.895 ( 0.000 1.720 3.599) 3.989 6.916 ( 0.000 -2.142 6.295) 6.649 6.916 ( 0.000 2.142 6.295) 6.649 ======================= Grid point 32 (16/32) ======================= q-point: ( 0.33 -0.50 0.14) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 5.98e-04 5.98e-04 5.98e-04 5.98e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 Number of triplets: 42 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.691 ( 0.590 -7.526 4.783) 8.937 0.691 ( 0.590 7.526 4.783) 8.937 0.748 ( -3.405 -3.793 4.710) 6.940 0.748 ( -3.405 3.793 4.710) 6.940 0.850 ( 3.547 -8.387 0.143) 9.107 0.850 ( 3.547 8.387 0.143) 9.107 0.957 ( -4.684 -5.761 0.706) 7.459 0.957 ( -4.684 5.761 0.706) 7.459 1.148 ( 3.838 -5.166 -1.614) 6.635 1.148 ( 3.838 5.166 -1.614) 6.635 1.230 ( -3.103 -3.707 -4.718) 6.755 1.230 ( -3.103 3.707 -4.718) 6.755 1.331 ( 1.711 -3.496 5.309) 6.583 1.331 ( 1.711 3.496 5.309) 6.583 1.352 ( 0.568 -3.217 4.033) 5.191 1.352 ( 0.568 3.217 4.033) 5.191 1.564 ( 1.882 -1.373 -3.751) 4.416 1.564 ( 1.882 1.373 -3.751) 4.416 1.649 ( -4.979 -2.457 -2.013) 5.906 1.649 ( -4.979 2.457 -2.013) 5.906 1.850 ( 1.830 -1.245 1.498) 2.673 1.850 ( 1.830 1.245 1.498) 2.673 1.873 ( -0.006 -1.412 2.733) 3.076 1.873 ( -0.006 1.412 2.733) 3.076 1.994 ( 3.286 -1.788 -3.050) 4.827 1.994 ( 3.286 1.788 -3.050) 4.827 2.055 ( -0.547 -1.962 -5.953) 6.292 2.055 ( -0.547 1.962 -5.953) 6.292 2.179 ( -0.837 -2.088 -1.469) 2.687 2.179 ( -0.837 2.088 -1.469) 2.687 2.208 ( -2.262 -2.979 -1.954) 4.220 2.208 ( -2.262 2.979 -1.954) 4.220 2.400 ( 1.431 -4.135 2.728) 5.157 2.400 ( 1.431 4.135 2.728) 5.157 2.436 ( -1.037 -4.915 4.497) 6.742 2.436 ( -1.037 4.915 4.497) 6.742 2.553 ( 3.548 -3.655 3.161) 5.995 2.553 ( 3.548 3.655 3.161) 5.995 2.652 ( -4.472 -4.827 1.358) 6.719 2.652 ( -4.472 4.827 1.358) 6.719 2.864 ( 3.069 -2.875 -2.503) 4.894 2.864 ( 3.069 2.875 -2.503) 4.894 2.908 ( -0.750 -3.365 -2.995) 4.567 2.908 ( -0.750 3.365 -2.995) 4.567 3.893 ( 0.159 -1.555 0.531) 1.651 3.893 ( 0.159 1.555 0.531) 1.651 3.894 ( 0.113 -1.806 0.533) 1.887 3.894 ( 0.113 1.806 0.533) 1.887 4.028 ( 1.637 -1.636 -0.162) 2.320 4.028 ( 1.637 1.636 -0.162) 2.320 4.077 ( -1.629 -2.612 1.191) 3.301 4.077 ( -1.629 2.612 1.191) 3.301 4.100 ( 0.641 -1.507 1.232) 2.049 4.100 ( 0.641 1.507 1.232) 2.049 4.134 ( -2.698 -2.137 -0.055) 3.442 4.134 ( -2.698 2.137 -0.055) 3.442 4.280 ( 1.987 -1.780 -1.306) 2.971 4.280 ( 1.987 1.780 -1.306) 2.971 4.312 ( -0.852 -1.302 -1.130) 1.923 4.312 ( -0.852 1.302 -1.130) 1.923 4.510 ( 1.805 -2.265 -0.983) 3.059 4.510 ( 1.805 2.265 -0.983) 3.059 4.562 ( -2.373 -2.320 0.531) 3.361 4.562 ( -2.373 2.320 0.531) 3.361 5.164 ( 0.810 -0.615 2.010) 2.253 5.164 ( 0.810 0.615 2.010) 2.253 5.176 ( -0.164 -1.545 1.749) 2.339 5.176 ( -0.164 1.545 1.749) 2.339 5.415 ( 2.222 -0.823 -4.936) 5.476 5.415 ( 2.222 0.823 -4.936) 5.476 5.473 ( -2.254 -1.243 -4.187) 4.915 5.473 ( -2.254 1.243 -4.187) 4.915 6.026 ( 0.183 -1.621 1.378) 2.135 6.026 ( 0.183 1.621 1.378) 2.135 6.030 ( -0.125 -1.640 1.477) 2.211 6.030 ( -0.125 1.640 1.477) 2.211 6.444 ( 1.946 -3.140 -5.028) 6.239 6.444 ( 1.946 3.140 -5.028) 6.239 6.491 ( -1.750 -2.740 -3.536) 4.803 6.491 ( -1.750 2.740 -3.536) 4.803 6.898 ( 0.315 -1.556 4.256) 4.543 6.898 ( 0.315 1.556 4.256) 4.543 6.909 ( -0.512 -1.735 5.601) 5.886 6.909 ( -0.512 1.735 5.601) 5.886 ======================= Grid point 42 (17/32) ======================= q-point: ( 0.00 0.00 0.29) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 5.98e-04 5.98e-04 5.98e-04 5.98e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 Number of triplets: 32 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.572 ( 0.000 0.000 11.838) 11.838 0.593 ( 0.000 0.000 13.058) 13.058 0.606 ( 0.000 0.000 -1.156) 1.156 0.809 ( 0.000 0.000 -3.591) 3.591 0.851 ( 0.000 0.000 0.204) 0.204 0.887 ( 0.000 0.000 0.087) 0.087 0.944 ( 0.000 0.000 -2.424) 2.424 0.969 ( 0.000 0.000 -2.028) 2.028 1.044 ( 0.000 0.000 1.632) 1.632 1.077 ( 0.000 0.000 -2.809) 2.809 1.202 ( 0.000 0.000 -4.247) 4.247 1.211 ( 0.000 0.000 -0.149) 0.149 1.221 ( 0.000 0.000 22.827) 22.827 1.388 ( 0.000 0.000 -9.854) 9.854 1.427 ( 0.000 0.000 -10.018) 10.018 1.471 ( 0.000 0.000 5.559) 5.559 1.480 ( 0.000 0.000 1.967) 1.967 1.514 ( 0.000 0.000 -3.735) 3.735 1.565 ( 0.000 0.000 6.072) 6.072 1.630 ( 0.000 0.000 2.319) 2.319 1.638 ( 0.000 0.000 -0.850) 0.850 1.699 ( 0.000 0.000 -2.248) 2.248 1.851 ( 0.000 0.000 1.744) 1.744 1.905 ( 0.000 0.000 -1.621) 1.621 1.910 ( 0.000 0.000 1.441) 1.441 1.915 ( 0.000 0.000 -3.807) 3.807 2.089 ( 0.000 0.000 1.255) 1.255 2.196 ( 0.000 0.000 0.411) 0.411 2.204 ( 0.000 0.000 10.020) 10.020 2.245 ( 0.000 0.000 4.177) 4.177 2.250 ( 0.000 0.000 -1.778) 1.778 2.283 ( 0.000 0.000 1.080) 1.080 2.321 ( 0.000 0.000 5.199) 5.199 2.348 ( 0.000 0.000 5.916) 5.916 2.428 ( 0.000 0.000 0.858) 0.858 2.431 ( 0.000 0.000 2.619) 2.619 2.533 ( 0.000 0.000 1.942) 1.942 2.612 ( 0.000 0.000 -7.048) 7.048 2.616 ( 0.000 0.000 0.925) 0.925 2.676 ( 0.000 0.000 -0.848) 0.848 2.686 ( 0.000 0.000 -5.612) 5.612 2.812 ( 0.000 0.000 -5.841) 5.841 2.941 ( 0.000 0.000 -0.946) 0.946 3.039 ( 0.000 0.000 -9.764) 9.764 3.744 ( 0.000 0.000 -1.127) 1.127 3.752 ( 0.000 0.000 -1.208) 1.208 3.960 ( 0.000 0.000 2.384) 2.384 3.983 ( 0.000 0.000 -0.206) 0.206 3.988 ( 0.000 0.000 -0.102) 0.102 4.021 ( 0.000 0.000 0.632) 0.632 4.057 ( 0.000 0.000 -0.446) 0.446 4.090 ( 0.000 0.000 -1.542) 1.542 4.100 ( 0.000 0.000 -0.878) 0.878 4.182 ( 0.000 0.000 -0.179) 0.179 4.183 ( 0.000 0.000 2.372) 2.372 4.240 ( 0.000 0.000 0.885) 0.885 4.269 ( 0.000 0.000 -0.439) 0.439 4.342 ( 0.000 0.000 -1.990) 1.990 4.379 ( 0.000 0.000 0.806) 0.806 4.403 ( 0.000 0.000 -0.019) 0.019 4.453 ( 0.000 0.000 -0.103) 0.103 4.545 ( 0.000 0.000 -5.934) 5.934 4.726 ( 0.000 0.000 0.532) 0.532 4.770 ( 0.000 0.000 1.309) 1.309 5.001 ( 0.000 0.000 0.054) 0.054 5.004 ( 0.000 0.000 -0.007) 0.007 5.164 ( 0.000 0.000 0.898) 0.898 5.197 ( 0.000 0.000 1.534) 1.534 5.322 ( 0.000 0.000 -1.231) 1.231 5.440 ( 0.000 0.000 -4.618) 4.618 5.443 ( 0.000 0.000 -1.850) 1.850 5.577 ( 0.000 0.000 -4.401) 4.401 5.958 ( 0.000 0.000 1.667) 1.667 5.989 ( 0.000 0.000 2.371) 2.371 6.031 ( 0.000 0.000 1.741) 1.741 6.073 ( 0.000 0.000 3.430) 3.430 6.121 ( 0.000 0.000 -2.841) 2.841 6.283 ( 0.000 0.000 -2.117) 2.117 6.316 ( 0.000 0.000 0.229) 0.229 6.533 ( 0.000 0.000 -5.988) 5.988 6.971 ( 0.000 0.000 4.548) 4.548 6.983 ( 0.000 0.000 4.769) 4.769 7.134 ( 0.000 0.000 4.839) 4.839 7.325 ( 0.000 0.000 -1.604) 1.604 ======================= Grid point 43 (18/32) ======================= q-point: ( 0.33 0.00 0.29) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 5.98e-04 5.98e-04 5.98e-04 5.98e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 Number of triplets: 44 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.582 ( 1.820 0.000 5.968) 6.240 0.627 ( -0.607 0.000 2.390) 2.466 0.656 ( 4.770 0.000 11.243) 12.213 0.776 ( -4.876 0.000 6.413) 8.056 0.819 ( 1.905 0.000 -0.029) 1.905 0.889 ( -3.323 0.000 2.250) 4.013 0.947 ( 3.631 0.000 -5.709) 6.766 0.993 ( 1.636 0.000 -6.789) 6.983 1.033 ( -3.333 0.000 -4.964) 5.979 1.036 ( -1.549 0.000 -3.879) 4.177 1.254 ( 4.050 0.000 2.231) 4.624 1.257 ( 4.920 0.000 -2.115) 5.356 1.288 ( 5.038 0.000 20.078) 20.701 1.361 ( -3.768 0.000 -1.419) 4.026 1.384 ( -4.787 0.000 2.556) 5.427 1.437 ( -5.371 0.000 1.973) 5.722 1.486 ( 0.684 0.000 -5.277) 5.321 1.505 ( -1.221 0.000 -4.675) 4.832 1.551 ( 1.912 0.000 -2.568) 3.201 1.599 ( 3.653 0.000 6.985) 7.882 1.626 ( -3.029 0.000 -5.710) 6.464 1.736 ( 3.365 0.000 2.327) 4.091 1.742 ( -6.840 0.000 2.799) 7.391 1.817 ( -3.611 0.000 0.498) 3.645 2.011 ( 5.454 0.000 -4.248) 6.913 2.011 ( 3.926 0.000 -2.577) 4.697 2.075 ( -1.466 0.000 0.260) 1.489 2.137 ( -5.232 0.000 -4.981) 7.224 2.206 ( 0.495 0.000 6.532) 6.551 2.212 ( 0.223 0.000 7.773) 7.776 2.233 ( -1.505 0.000 0.426) 1.564 2.236 ( -1.871 0.000 7.952) 8.169 2.344 ( 2.130 0.000 5.177) 5.598 2.401 ( -2.311 0.000 3.640) 4.312 2.451 ( 4.993 0.000 4.235) 6.547 2.496 ( 4.104 0.000 -1.779) 4.473 2.528 ( -1.249 0.000 3.721) 3.925 2.578 ( -2.390 0.000 -5.760) 6.237 2.684 ( 0.485 0.000 -2.326) 2.376 2.689 ( 0.083 0.000 -4.302) 4.303 2.709 ( 5.865 0.000 0.172) 5.868 2.822 ( -1.662 0.000 -2.020) 2.616 2.912 ( 0.532 0.000 -6.352) 6.374 2.992 ( -3.802 0.000 -9.441) 10.178 3.745 ( 0.113 0.000 -1.124) 1.130 3.749 ( -0.202 0.000 -1.165) 1.182 3.965 ( 0.671 0.000 0.917) 1.136 3.968 ( -0.406 0.000 -0.267) 0.486 3.974 ( -0.811 0.000 -0.305) 0.866 4.005 ( -2.931 0.000 -0.401) 2.958 4.052 ( 1.780 0.000 0.555) 1.864 4.084 ( -0.786 0.000 -0.217) 0.815 4.103 ( 1.973 0.000 1.348) 2.389 4.172 ( -3.825 0.000 2.257) 4.442 4.207 ( 1.815 0.000 1.034) 2.089 4.250 ( -1.563 0.000 -0.135) 1.569 4.273 ( 3.744 0.000 -2.198) 4.341 4.326 ( -1.311 0.000 -2.242) 2.597 4.392 ( 1.131 0.000 -0.867) 1.425 4.419 ( -0.768 0.000 -1.490) 1.677 4.497 ( 5.040 0.000 1.430) 5.239 4.610 ( 3.094 0.000 -4.738) 5.659 4.645 ( -3.968 0.000 3.060) 5.011 4.732 ( -3.878 0.000 -1.088) 4.028 5.002 ( 0.053 0.000 0.041) 0.067 5.003 ( -0.048 0.000 0.010) 0.049 5.196 ( 2.283 0.000 1.429) 2.693 5.222 ( 0.897 0.000 1.696) 1.919 5.343 ( 1.675 0.000 -1.698) 2.385 5.403 ( -2.710 0.000 -2.387) 3.611 5.456 ( 1.568 0.000 -3.491) 3.827 5.522 ( -3.563 0.000 -3.677) 5.120 5.973 ( 1.336 0.000 1.669) 2.138 6.009 ( 1.475 0.000 2.348) 2.773 6.019 ( -2.563 0.000 1.748) 3.103 6.037 ( -0.407 0.000 1.903) 1.946 6.187 ( 3.486 0.000 -1.422) 3.764 6.256 ( -2.260 0.000 -1.862) 2.929 6.378 ( 4.801 0.000 -2.989) 5.655 6.488 ( -3.776 0.000 -5.635) 6.783 6.982 ( 0.768 0.000 4.663) 4.726 6.991 ( 0.230 0.000 4.794) 4.800 7.154 ( 2.314 0.000 4.141) 4.743 7.249 ( -5.121 0.000 1.373) 5.302 ======================= Grid point 45 (19/32) ======================= q-point: ( 0.00 0.17 0.29) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 5.98e-04 5.98e-04 5.98e-04 5.98e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 Number of triplets: 42 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.621 ( 0.000 3.325 12.109) 12.557 0.648 ( 0.000 6.140 11.320) 12.878 0.708 ( 0.000 8.629 -0.914) 8.677 0.842 ( 0.000 1.738 -0.197) 1.749 0.869 ( 0.000 3.060 -1.554) 3.432 0.888 ( 0.000 0.672 1.907) 2.022 0.961 ( 0.000 0.901 0.032) 0.902 0.985 ( 0.000 1.159 -4.933) 5.067 1.024 ( 0.000 -1.791 1.205) 2.159 1.073 ( 0.000 -0.443 -2.474) 2.514 1.176 ( 0.000 -1.912 -5.966) 6.265 1.203 ( 0.000 1.066 2.679) 2.883 1.288 ( 0.000 4.939 17.701) 18.377 1.423 ( 0.000 -0.832 -5.902) 5.960 1.427 ( 0.000 2.822 -9.927) 10.321 1.449 ( 0.000 -3.202 5.344) 6.230 1.469 ( 0.000 -0.902 7.432) 7.486 1.495 ( 0.000 -0.414 -5.735) 5.750 1.540 ( 0.000 -0.781 -0.512) 0.934 1.635 ( 0.000 1.452 -1.736) 2.264 1.645 ( 0.000 0.210 -1.726) 1.738 1.763 ( 0.000 4.106 -1.921) 4.533 1.825 ( 0.000 -0.726 -0.416) 0.837 1.885 ( 0.000 -1.731 -0.484) 1.797 1.906 ( 0.000 -1.037 1.102) 1.513 1.974 ( 0.000 4.077 -0.776) 4.150 2.086 ( 0.000 -0.441 0.407) 0.600 2.158 ( 0.000 -6.392 -0.584) 6.419 2.185 ( 0.000 -1.678 9.185) 9.337 2.216 ( 0.000 -1.240 4.698) 4.859 2.216 ( 0.000 2.185 -0.189) 2.193 2.263 ( 0.000 -2.116 0.537) 2.183 2.365 ( 0.000 4.608 5.454) 7.139 2.393 ( 0.000 3.893 5.651) 6.862 2.484 ( 0.000 0.481 3.286) 3.321 2.520 ( 0.000 5.615 -0.117) 5.616 2.528 ( 0.000 2.760 0.102) 2.762 2.574 ( 0.000 -3.583 2.774) 4.531 2.616 ( 0.000 0.768 -5.940) 5.989 2.684 ( 0.000 0.392 -1.518) 1.568 2.686 ( 0.000 -0.057 -4.966) 4.966 2.802 ( 0.000 -0.747 -4.894) 4.951 2.923 ( 0.000 -1.639 -0.833) 1.838 2.988 ( 0.000 -4.692 -9.007) 10.156 3.774 ( 0.000 2.186 -0.813) 2.332 3.774 ( 0.000 2.895 -0.943) 3.044 3.934 ( 0.000 -1.681 1.694) 2.386 3.985 ( 0.000 -0.174 -0.569) 0.595 4.000 ( 0.000 0.949 -0.081) 0.952 4.016 ( 0.000 -0.941 0.348) 1.004 4.057 ( 0.000 -0.094 -0.719) 0.725 4.099 ( 0.000 0.708 -1.846) 1.978 4.120 ( 0.000 2.026 -0.304) 2.049 4.169 ( 0.000 -1.274 0.551) 1.388 4.181 ( 0.000 -0.193 1.905) 1.915 4.229 ( 0.000 -0.835 0.654) 1.061 4.265 ( 0.000 -0.562 -0.762) 0.947 4.337 ( 0.000 -0.609 -1.999) 2.090 4.366 ( 0.000 -1.753 1.170) 2.107 4.379 ( 0.000 -2.421 0.365) 2.448 4.438 ( 0.000 -1.347 0.029) 1.347 4.529 ( 0.000 -1.486 -4.521) 4.759 4.676 ( 0.000 -5.800 3.712) 6.886 4.706 ( 0.000 -1.917 0.614) 2.013 5.037 ( 0.000 3.251 -0.691) 3.324 5.086 ( 0.000 5.364 -2.373) 5.865 5.175 ( 0.000 1.098 1.041) 1.513 5.197 ( 0.000 0.061 1.519) 1.520 5.317 ( 0.000 -0.500 -1.326) 1.417 5.421 ( 0.000 -1.753 -2.878) 3.370 5.428 ( 0.000 -1.603 -5.214) 5.455 5.477 ( 0.000 -6.876 -2.104) 7.191 5.962 ( 0.000 0.260 1.960) 1.978 6.034 ( 0.000 0.504 1.961) 2.025 6.053 ( 0.000 3.310 2.793) 4.330 6.153 ( 0.000 7.919 -0.958) 7.977 6.164 ( 0.000 3.832 -2.597) 4.629 6.227 ( 0.000 -4.006 -0.135) 4.008 6.358 ( 0.000 2.689 -2.095) 3.409 6.505 ( 0.000 -2.670 -6.054) 6.617 6.969 ( 0.000 -0.058 4.481) 4.482 6.976 ( 0.000 -0.556 4.786) 4.818 7.111 ( 0.000 -2.218 4.766) 5.257 7.256 ( 0.000 -6.112 0.700) 6.152 ======================= Grid point 46 (20/32) ======================= q-point: ( 0.33 0.17 0.29) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 5.98e-04 5.98e-04 5.98e-04 5.98e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 Number of triplets: 63 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.659 ( 2.613 4.906 10.038) 11.474 0.684 ( 3.483 4.696 7.619) 9.603 0.715 ( -0.826 7.121 2.658) 7.646 0.783 ( -3.866 1.241 5.462) 6.806 0.861 ( 0.339 2.985 -0.630) 3.069 0.905 ( -2.756 1.234 2.814) 4.127 0.939 ( 3.366 0.010 -2.755) 4.350 0.998 ( 0.257 0.076 -6.142) 6.147 1.010 ( -1.279 -2.145 -4.003) 4.718 1.030 ( -3.156 -0.022 -4.345) 5.371 1.233 ( 4.619 -2.219 -2.133) 5.551 1.260 ( 4.180 1.050 1.604) 4.599 1.334 ( 3.464 3.685 15.166) 15.987 1.357 ( -4.925 -2.530 1.754) 5.808 1.377 ( -3.660 1.678 -0.627) 4.075 1.456 ( -3.038 -0.008 -0.166) 3.042 1.473 ( 0.438 1.623 -3.034) 3.468 1.498 ( -1.337 0.094 -1.701) 2.165 1.541 ( 3.961 -2.122 3.078) 5.447 1.616 ( 1.505 2.246 -2.906) 3.969 1.650 ( -2.158 1.805 -6.339) 6.935 1.713 ( -3.754 -0.984 0.321) 3.894 1.794 ( 1.035 3.864 3.468) 5.294 1.857 ( -3.184 2.417 0.382) 4.015 1.974 ( 3.740 -2.956 -3.938) 6.184 2.012 ( 2.227 -0.183 -4.101) 4.670 2.070 ( -0.827 -0.659 1.419) 1.769 2.118 ( -3.230 -1.718 0.121) 3.660 2.180 ( 0.695 -2.069 5.869) 6.261 2.200 ( -0.851 0.548 3.250) 3.404 2.225 ( 0.786 0.145 3.981) 4.061 2.247 ( -1.522 0.104 3.931) 4.216 2.396 ( 2.667 2.762 5.911) 7.048 2.446 ( 1.645 1.775 4.798) 5.374 2.462 ( -0.907 1.531 2.925) 3.424 2.504 ( -1.489 -0.180 1.534) 2.145 2.539 ( 1.739 3.745 -2.218) 4.687 2.588 ( -1.900 1.497 -4.472) 5.084 2.658 ( 3.753 -2.805 0.527) 4.715 2.689 ( -0.011 -0.371 -3.376) 3.396 2.721 ( 3.404 1.053 -1.316) 3.799 2.809 ( -1.187 -1.118 -1.987) 2.570 2.897 ( -0.240 -1.254 -5.150) 5.306 2.950 ( -2.961 -3.637 -8.896) 10.057 3.772 ( -0.073 2.460 -0.882) 2.614 3.772 ( -0.105 2.477 -0.846) 2.619 3.946 ( 1.115 -1.097 0.875) 1.792 3.982 ( -0.618 0.749 -0.128) 0.980 3.986 ( -0.645 0.214 -0.034) 0.681 3.997 ( -1.764 -0.206 -0.521) 1.851 4.054 ( 0.893 0.070 -0.070) 0.899 4.069 ( -0.726 -0.414 -0.411) 0.932 4.123 ( 0.485 1.087 1.072) 1.602 4.163 ( -2.759 -0.967 2.213) 3.667 4.206 ( 1.505 -0.027 0.453) 1.572 4.241 ( -0.420 -1.034 -0.512) 1.228 4.262 ( 2.465 -0.878 -1.755) 3.151 4.315 ( -1.615 -1.179 -1.914) 2.768 4.382 ( 1.041 -1.356 -0.788) 1.882 4.399 ( -0.110 -2.336 -1.092) 2.581 4.487 ( 4.610 -0.849 1.727) 4.995 4.579 ( 2.924 -2.587 -3.062) 4.962 4.614 ( -4.040 -2.965 3.807) 6.293 4.670 ( -3.005 -3.900 0.129) 4.925 5.044 ( 0.669 3.699 -0.943) 3.875 5.067 ( -1.241 4.725 -1.748) 5.189 5.204 ( 2.072 0.747 1.371) 2.594 5.226 ( 1.086 0.348 1.736) 2.077 5.336 ( 1.535 -0.617 -1.844) 2.478 5.393 ( -2.547 -1.077 -1.910) 3.361 5.420 ( 0.460 -3.103 -4.805) 5.739 5.453 ( -1.737 -5.178 -3.590) 6.536 5.976 ( 1.174 0.531 2.244) 2.588 6.011 ( -1.650 0.569 2.349) 2.926 6.067 ( 1.343 3.607 2.469) 4.573 6.109 ( -2.041 4.636 1.403) 5.256 6.215 ( 2.795 2.748 -2.412) 4.602 6.260 ( 0.061 0.828 -2.842) 2.960 6.377 ( 2.841 0.158 -3.469) 4.486 6.464 ( -3.345 -2.187 -5.814) 7.055 6.978 ( 0.616 -0.275 4.627) 4.676 6.984 ( 0.292 -0.526 4.804) 4.842 7.126 ( 1.768 -2.677 4.253) 5.327 7.199 ( -3.917 -4.552 2.457) 6.488 ======================= Grid point 48 (21/32) ======================= q-point: ( 0.00 0.33 0.29) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 5.98e-04 5.98e-04 5.98e-04 5.98e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 Number of triplets: 44 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.711 ( 0.000 5.373 9.635) 11.031 0.759 ( 0.000 4.833 9.901) 11.018 0.861 ( 0.000 3.494 -0.266) 3.504 0.871 ( 0.000 1.168 3.737) 3.916 0.914 ( 0.000 -0.205 1.234) 1.251 0.942 ( 0.000 4.032 7.121) 8.184 0.969 ( 0.000 1.872 3.614) 4.070 0.987 ( 0.000 -0.645 -0.752) 0.991 1.003 ( 0.000 0.304 -7.687) 7.693 1.075 ( 0.000 1.341 -4.835) 5.017 1.144 ( 0.000 -1.362 -8.590) 8.697 1.245 ( 0.000 1.138 1.963) 2.269 1.341 ( 0.000 -4.154 5.840) 7.167 1.395 ( 0.000 4.170 5.152) 6.628 1.430 ( 0.000 -2.781 4.449) 5.247 1.448 ( 0.000 3.607 7.074) 7.941 1.454 ( 0.000 0.262 -6.942) 6.947 1.526 ( 0.000 1.917 -4.645) 5.025 1.559 ( 0.000 1.954 -6.168) 6.470 1.641 ( 0.000 -0.391 -4.819) 4.835 1.675 ( 0.000 2.627 -5.858) 6.421 1.784 ( 0.000 -0.403 -6.983) 6.995 1.820 ( 0.000 -4.650 2.999) 5.534 1.872 ( 0.000 -2.924 -4.840) 5.655 1.893 ( 0.000 6.218 3.207) 6.996 2.033 ( 0.000 1.556 -1.000) 1.850 2.049 ( 0.000 -2.385 3.094) 3.907 2.083 ( 0.000 -1.444 2.525) 2.909 2.147 ( 0.000 -2.044 7.048) 7.338 2.193 ( 0.000 -4.583 -4.100) 6.149 2.239 ( 0.000 3.676 6.847) 7.772 2.279 ( 0.000 3.368 1.821) 3.829 2.435 ( 0.000 -2.726 1.010) 2.907 2.464 ( 0.000 3.272 2.884) 4.361 2.481 ( 0.000 4.000 4.746) 6.207 2.487 ( 0.000 -3.349 5.398) 6.353 2.584 ( 0.000 0.514 0.795) 0.947 2.596 ( 0.000 2.090 -4.347) 4.824 2.634 ( 0.000 -0.482 -2.166) 2.219 2.695 ( 0.000 0.235 -4.062) 4.068 2.717 ( 0.000 4.449 -1.019) 4.565 2.797 ( 0.000 0.510 -0.882) 1.019 2.883 ( 0.000 -2.357 -0.745) 2.472 2.888 ( 0.000 -4.628 -6.508) 7.986 3.832 ( 0.000 3.623 -0.065) 3.623 3.843 ( 0.000 3.535 -0.633) 3.591 3.909 ( 0.000 -0.712 1.059) 1.276 3.975 ( 0.000 -2.279 0.910) 2.455 3.990 ( 0.000 0.010 -1.505) 1.505 4.012 ( 0.000 0.066 -0.889) 0.891 4.064 ( 0.000 1.189 -0.042) 1.190 4.103 ( 0.000 -0.246 -0.405) 0.474 4.152 ( 0.000 0.173 0.072) 0.188 4.154 ( 0.000 0.523 -0.181) 0.554 4.182 ( 0.000 0.773 1.024) 1.283 4.210 ( 0.000 -1.610 1.203) 2.010 4.242 ( 0.000 -1.927 -1.256) 2.300 4.277 ( 0.000 -6.296 1.595) 6.495 4.318 ( 0.000 -2.845 0.303) 2.861 4.320 ( 0.000 -1.340 -1.155) 1.769 4.432 ( 0.000 0.969 -0.126) 0.977 4.496 ( 0.000 -1.778 -2.177) 2.811 4.613 ( 0.000 -0.804 2.743) 2.858 4.661 ( 0.000 -2.364 0.758) 2.482 5.112 ( 0.000 4.201 -1.495) 4.459 5.161 ( 0.000 2.123 -1.472) 2.583 5.197 ( 0.000 -0.153 1.477) 1.485 5.208 ( 0.000 1.981 0.465) 2.035 5.303 ( 0.000 -0.962 -2.021) 2.238 5.331 ( 0.000 -5.610 -3.719) 6.730 5.394 ( 0.000 -0.666 -4.422) 4.472 5.418 ( 0.000 -1.245 -4.399) 4.572 5.984 ( 0.000 2.168 1.586) 2.686 6.054 ( 0.000 1.459 2.385) 2.796 6.093 ( 0.000 0.816 3.746) 3.834 6.138 ( 0.000 -4.803 1.269) 4.968 6.248 ( 0.000 4.172 -3.342) 5.345 6.295 ( 0.000 4.933 -3.646) 6.135 6.407 ( 0.000 2.000 -3.398) 3.943 6.447 ( 0.000 -2.571 -6.033) 6.558 6.970 ( 0.000 0.177 4.647) 4.650 6.974 ( 0.000 0.730 4.280) 4.341 7.058 ( 0.000 -2.747 4.735) 5.475 7.128 ( 0.000 -6.136 3.467) 7.048 ======================= Grid point 49 (22/32) ======================= q-point: ( 0.33 0.33 0.29) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 5.98e-04 5.98e-04 5.98e-04 5.98e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 Number of triplets: 64 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.735 ( 2.649 3.993 8.707) 9.938 0.789 ( 2.022 4.056 7.222) 8.527 0.826 ( -3.456 3.073 4.773) 6.646 0.851 ( -1.635 4.020 0.638) 4.387 0.888 ( -0.700 0.011 2.110) 2.223 0.909 ( -1.644 -0.250 5.283) 5.538 0.958 ( -0.233 -1.155 0.811) 1.430 0.980 ( -1.597 -0.390 -3.961) 4.289 1.008 ( 1.755 3.129 -2.039) 4.126 1.056 ( -1.761 3.078 -4.319) 5.588 1.180 ( 2.818 -2.963 -3.052) 5.102 1.246 ( -2.081 -4.671 1.774) 5.413 1.335 ( 2.065 2.790 1.027) 3.620 1.398 ( -1.721 2.459 0.034) 3.001 1.431 ( 1.113 1.848 3.692) 4.276 1.455 ( -0.311 0.195 -4.315) 4.330 1.494 ( 1.563 1.258 6.957) 7.241 1.523 ( 1.838 0.743 -0.025) 1.983 1.540 ( -0.703 2.886 -1.051) 3.151 1.634 ( -3.070 -0.763 -4.827) 5.771 1.694 ( 0.433 2.763 -6.947) 7.489 1.710 ( -0.041 1.029 -4.656) 4.769 1.841 ( -0.376 -1.145 -2.648) 2.909 1.865 ( -1.515 -1.981 -5.115) 5.691 1.939 ( 3.559 1.300 0.808) 3.874 2.008 ( -2.005 0.581 -0.954) 2.296 2.055 ( 0.964 -1.196 4.583) 4.834 2.091 ( -1.023 -1.299 1.656) 2.340 2.154 ( 2.778 -0.597 4.055) 4.952 2.222 ( 1.309 -1.909 3.172) 3.926 2.234 ( -2.205 2.496 2.029) 3.900 2.241 ( -1.240 0.919 7.041) 7.209 2.415 ( -0.554 -1.821 1.716) 2.562 2.429 ( -1.503 2.311 2.781) 3.916 2.515 ( 2.702 1.544 2.600) 4.055 2.556 ( 1.045 0.371 -1.355) 1.751 2.586 ( 0.272 0.475 1.179) 1.299 2.597 ( -1.030 -1.015 -0.159) 1.455 2.613 ( 1.527 0.134 -1.141) 1.911 2.676 ( -1.466 -0.561 -1.958) 2.509 2.758 ( 2.093 2.985 -2.276) 4.298 2.796 ( -0.735 0.623 -0.990) 1.381 2.870 ( -0.055 -1.515 -3.900) 4.184 2.884 ( -0.622 -2.599 -4.787) 5.482 3.833 ( 0.074 3.739 -0.228) 3.747 3.837 ( -0.299 3.601 -0.517) 3.650 3.923 ( 1.135 -1.211 0.785) 1.836 3.957 ( -1.511 -2.130 0.433) 2.647 4.001 ( 1.019 0.880 -0.534) 1.448 4.014 ( 0.368 1.234 -0.597) 1.420 4.055 ( -0.402 0.433 -0.284) 0.656 4.077 ( -1.956 0.868 -0.916) 2.327 4.134 ( -0.663 -0.029 0.908) 1.124 4.139 ( -1.169 -1.009 1.708) 2.303 4.201 ( 0.358 -1.576 0.149) 1.623 4.208 ( 0.586 -1.947 0.020) 2.033 4.245 ( 1.119 -1.014 -1.020) 1.822 4.281 ( -1.195 -1.851 -0.677) 2.305 4.319 ( 1.160 -4.150 -0.047) 4.310 4.334 ( 0.056 -3.502 -0.586) 3.551 4.480 ( 3.658 0.439 1.112) 3.849 4.533 ( 2.852 -1.985 -1.051) 3.631 4.570 ( -3.351 -0.700 2.632) 4.318 4.613 ( -3.457 -2.230 0.367) 4.130 5.124 ( 0.890 4.106 -1.501) 4.461 5.148 ( -1.031 3.257 -1.621) 3.781 5.215 ( 1.451 -0.125 1.297) 1.950 5.233 ( 0.698 0.109 1.781) 1.916 5.321 ( 1.351 -1.145 -3.181) 3.641 5.334 ( 1.172 -3.221 -3.365) 4.803 5.379 ( -1.328 -1.729 -4.476) 4.979 5.384 ( -2.509 -1.274 -4.729) 5.503 6.002 ( 1.379 2.257 2.074) 3.361 6.036 ( -1.329 1.927 2.563) 3.471 6.106 ( 1.020 0.131 3.444) 3.594 6.130 ( -0.803 -2.474 2.697) 3.747 6.280 ( 2.559 3.749 -4.255) 6.222 6.319 ( 0.697 3.876 -4.410) 5.913 6.387 ( -0.680 0.420 -4.005) 4.084 6.419 ( -2.128 -1.896 -5.821) 6.481 6.977 ( 0.491 0.350 4.611) 4.650 6.981 ( 0.283 0.551 4.627) 4.668 7.063 ( 0.746 -3.364 4.437) 5.617 7.099 ( -2.010 -4.993 3.888) 6.640 ======================= Grid point 51 (23/32) ======================= q-point: ( 0.00 -0.50 0.29) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 5.98e-04 5.98e-04 5.98e-04 5.98e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 Number of triplets: 28 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.805 ( 0.000 -2.565 6.632) 7.110 0.805 ( 0.000 2.565 6.632) 7.110 0.867 ( 0.000 -0.481 6.614) 6.631 0.867 ( 0.000 0.481 6.614) 6.631 0.918 ( 0.000 -1.916 5.581) 5.900 0.918 ( 0.000 1.916 5.581) 5.900 0.989 ( 0.000 -1.443 -5.109) 5.309 0.989 ( 0.000 1.443 -5.109) 5.309 1.111 ( 0.000 -1.224 -7.135) 7.239 1.111 ( 0.000 1.224 -7.135) 7.239 1.143 ( 0.000 -8.266 3.562) 9.001 1.143 ( 0.000 8.266 3.562) 9.001 1.361 ( 0.000 -3.805 3.780) 5.363 1.361 ( 0.000 3.805 3.780) 5.363 1.448 ( 0.000 -1.309 -3.959) 4.170 1.448 ( 0.000 1.309 -3.959) 4.170 1.524 ( 0.000 -2.065 1.981) 2.862 1.524 ( 0.000 2.065 1.981) 2.862 1.616 ( 0.000 -3.191 -5.810) 6.628 1.616 ( 0.000 3.191 -5.810) 6.628 1.735 ( 0.000 -3.374 -1.995) 3.919 1.735 ( 0.000 3.374 -1.995) 3.919 1.800 ( 0.000 -2.956 -7.081) 7.674 1.800 ( 0.000 2.956 -7.081) 7.674 2.020 ( 0.000 -5.682 3.345) 6.593 2.020 ( 0.000 5.682 3.345) 6.593 2.041 ( 0.000 -0.331 3.325) 3.341 2.041 ( 0.000 0.331 3.325) 3.341 2.125 ( 0.000 -0.810 -0.921) 1.227 2.125 ( 0.000 0.810 -0.921) 1.227 2.316 ( 0.000 -1.632 5.845) 6.069 2.316 ( 0.000 1.632 5.845) 6.069 2.397 ( 0.000 -1.030 0.931) 1.389 2.397 ( 0.000 1.030 0.931) 1.389 2.539 ( 0.000 -0.169 3.896) 3.899 2.539 ( 0.000 0.169 3.896) 3.899 2.582 ( 0.000 -1.458 0.107) 1.462 2.582 ( 0.000 1.458 0.107) 1.462 2.662 ( 0.000 -2.996 -5.446) 6.216 2.662 ( 0.000 2.996 -5.446) 6.216 2.803 ( 0.000 -2.865 0.522) 2.912 2.803 ( 0.000 2.865 0.522) 2.912 2.838 ( 0.000 -1.406 -2.261) 2.662 2.838 ( 0.000 1.406 -2.261) 2.662 3.884 ( 0.000 -0.126 -0.469) 0.485 3.884 ( 0.000 0.126 -0.469) 0.485 3.919 ( 0.000 -2.710 0.974) 2.879 3.919 ( 0.000 2.710 0.974) 2.879 4.001 ( 0.000 -0.816 -1.182) 1.437 4.001 ( 0.000 0.816 -1.182) 1.437 4.109 ( 0.000 -1.172 0.906) 1.482 4.109 ( 0.000 1.172 0.906) 1.482 4.146 ( 0.000 -1.146 1.847) 2.173 4.146 ( 0.000 1.146 1.847) 2.173 4.179 ( 0.000 -2.133 -0.584) 2.212 4.179 ( 0.000 2.133 -0.584) 2.212 4.210 ( 0.000 -1.224 -0.271) 1.254 4.210 ( 0.000 1.224 -0.271) 1.254 4.299 ( 0.000 -0.482 -0.873) 0.997 4.299 ( 0.000 0.482 -0.873) 0.997 4.461 ( 0.000 -1.749 -0.780) 1.915 4.461 ( 0.000 1.749 -0.780) 1.915 4.623 ( 0.000 -1.387 1.354) 1.938 4.623 ( 0.000 1.387 1.354) 1.938 5.182 ( 0.000 -0.569 -0.804) 0.985 5.182 ( 0.000 0.569 -0.804) 0.985 5.201 ( 0.000 -2.413 1.140) 2.669 5.201 ( 0.000 2.413 1.140) 2.669 5.281 ( 0.000 -0.818 -3.998) 4.081 5.281 ( 0.000 0.818 -3.998) 4.081 5.397 ( 0.000 -0.803 -4.792) 4.859 5.397 ( 0.000 0.803 -4.792) 4.859 6.046 ( 0.000 -3.997 0.988) 4.117 6.046 ( 0.000 3.997 0.988) 4.117 6.086 ( 0.000 -1.218 3.594) 3.795 6.086 ( 0.000 1.218 3.594) 3.795 6.315 ( 0.000 -2.210 -3.721) 4.328 6.315 ( 0.000 2.210 -3.721) 4.328 6.427 ( 0.000 -0.140 -4.785) 4.787 6.427 ( 0.000 0.140 -4.785) 4.787 6.984 ( 0.000 -0.732 4.145) 4.209 6.984 ( 0.000 0.732 4.145) 4.209 7.039 ( 0.000 -2.236 4.722) 5.224 7.039 ( 0.000 2.236 4.722) 5.224 ======================= Grid point 53 (24/32) ======================= q-point: ( 0.33 -0.50 0.29) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 5.98e-04 5.98e-04 5.98e-04 5.98e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 Number of triplets: 42 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.809 ( 1.038 -2.614 4.425) 5.243 0.809 ( 1.038 2.614 4.425) 5.243 0.863 ( -2.183 -0.787 4.840) 5.367 0.863 ( -2.183 0.787 4.840) 5.367 0.902 ( 0.781 -3.602 4.388) 5.731 0.902 ( 0.781 3.602 4.388) 5.731 0.951 ( -2.470 -2.164 -0.253) 3.293 0.951 ( -2.470 2.164 -0.253) 3.293 1.116 ( 0.366 -3.068 -1.824) 3.588 1.116 ( 0.366 3.068 -1.824) 3.588 1.131 ( -0.714 -4.453 -0.292) 4.520 1.131 ( -0.714 4.453 -0.292) 4.520 1.402 ( 2.497 -3.021 1.177) 4.092 1.402 ( 2.497 3.021 1.177) 4.092 1.446 ( -0.849 -1.404 -2.966) 3.389 1.446 ( -0.849 1.404 -2.966) 3.389 1.530 ( 1.690 -1.018 1.470) 2.461 1.530 ( 1.690 1.018 1.470) 2.461 1.594 ( -2.644 -2.865 -0.836) 3.988 1.594 ( -2.644 2.865 -0.836) 3.988 1.743 ( 2.312 -1.029 -7.868) 8.265 1.743 ( 2.312 1.029 -7.868) 8.265 1.805 ( -1.687 -1.581 -7.156) 7.520 1.805 ( -1.687 1.581 -7.156) 7.520 2.001 ( 1.344 -3.534 2.565) 4.569 2.001 ( 1.344 3.534 2.565) 4.569 2.051 ( -1.759 -2.594 3.220) 4.494 2.051 ( -1.759 2.594 3.220) 4.494 2.170 ( 3.843 -2.187 3.068) 5.381 2.170 ( 3.843 2.187 3.068) 5.381 2.264 ( -3.757 -0.385 5.382) 6.575 2.264 ( -3.757 0.385 5.382) 6.575 2.436 ( 2.977 -4.311 0.776) 5.296 2.436 ( 2.977 4.311 0.776) 5.296 2.513 ( -3.060 -5.166 1.861) 6.286 2.513 ( -3.060 5.166 1.861) 6.286 2.594 ( 2.105 -1.692 -0.083) 2.702 2.594 ( 2.105 1.692 -0.083) 2.702 2.645 ( -1.715 -2.462 -2.561) 3.945 2.645 ( -1.715 2.462 -2.561) 3.945 2.822 ( 1.310 -2.232 -1.048) 2.793 2.822 ( 1.310 2.232 -1.048) 2.793 2.841 ( -0.138 -1.617 -2.202) 2.736 2.841 ( -0.138 1.617 -2.202) 2.736 3.891 ( 0.565 -1.018 -0.325) 1.208 3.891 ( 0.565 1.018 -0.325) 1.208 3.909 ( -0.840 -2.243 0.349) 2.421 3.909 ( -0.840 2.243 0.349) 2.421 4.021 ( 2.018 -0.826 -0.630) 2.269 4.021 ( 2.018 0.826 -0.630) 2.269 4.084 ( -2.561 -1.213 -0.384) 2.859 4.084 ( -2.561 1.213 -0.384) 2.859 4.142 ( -0.241 -2.351 1.269) 2.682 4.142 ( -0.241 2.351 1.269) 2.682 4.147 ( -0.823 -2.318 1.902) 3.109 4.147 ( -0.823 2.318 1.902) 3.109 4.251 ( 2.126 -1.554 -1.131) 2.866 4.251 ( 2.126 1.554 -1.131) 2.866 4.288 ( -0.996 -1.019 -0.953) 1.715 4.288 ( -0.996 1.019 -0.953) 1.715 4.500 ( 2.996 -1.432 0.068) 3.321 4.500 ( 2.996 1.432 0.068) 3.321 4.579 ( -3.277 -1.233 1.073) 3.662 4.579 ( -3.277 1.233 1.073) 3.662 5.192 ( 0.622 -0.664 -0.517) 1.046 5.192 ( 0.622 0.664 -0.517) 1.046 5.202 ( -0.122 -1.810 0.582) 1.905 5.202 ( -0.122 1.810 0.582) 1.905 5.307 ( 2.286 -0.740 -4.138) 4.785 5.307 ( 2.286 0.740 -4.138) 4.785 5.368 ( -2.356 -0.436 -4.490) 5.089 5.368 ( -2.356 0.436 -4.490) 5.089 6.062 ( 1.038 -3.511 1.919) 4.134 6.062 ( 1.038 3.511 1.919) 4.134 6.081 ( -0.505 -2.086 3.210) 3.862 6.081 ( -0.505 2.086 3.210) 3.862 6.340 ( 2.105 -1.937 -4.335) 5.194 6.340 ( 2.105 1.937 -4.335) 5.194 6.397 ( -2.321 -1.026 -4.827) 5.453 6.397 ( -2.321 1.026 -4.827) 5.453 6.996 ( 1.022 -1.000 4.340) 4.570 6.996 ( 1.022 1.000 4.340) 4.570 7.024 ( -1.138 -1.756 4.632) 5.082 7.024 ( -1.138 1.756 4.632) 5.082 ======================= Grid point 63 (25/32) ======================= q-point: ( 0.00 0.00 0.43) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 5.98e-04 5.98e-04 5.98e-04 5.98e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 Number of triplets: 32 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.598 ( 0.000 0.000 1.038) 1.038 0.655 ( 0.000 0.000 -3.366) 3.366 0.852 ( 0.000 0.000 10.309) 10.309 0.858 ( 0.000 0.000 -2.156) 2.156 0.875 ( 0.000 0.000 -2.260) 2.260 0.897 ( 0.000 0.000 9.909) 9.909 0.926 ( 0.000 0.000 5.122) 5.122 0.940 ( 0.000 0.000 5.507) 5.507 1.011 ( 0.000 0.000 -2.630) 2.630 1.109 ( 0.000 0.000 -5.557) 5.557 1.144 ( 0.000 0.000 -9.220) 9.220 1.160 ( 0.000 0.000 -11.704) 11.704 1.194 ( 0.000 0.000 4.994) 4.994 1.271 ( 0.000 0.000 1.612) 1.612 1.364 ( 0.000 0.000 -2.546) 2.546 1.411 ( 0.000 0.000 -5.328) 5.328 1.567 ( 0.000 0.000 -3.150) 3.150 1.588 ( 0.000 0.000 -3.453) 3.453 1.597 ( 0.000 0.000 7.756) 7.756 1.634 ( 0.000 0.000 2.924) 2.924 1.772 ( 0.000 0.000 8.000) 8.000 1.772 ( 0.000 0.000 10.185) 10.185 1.866 ( 0.000 0.000 -1.628) 1.628 1.889 ( 0.000 0.000 0.993) 0.993 1.932 ( 0.000 0.000 -1.380) 1.380 1.950 ( 0.000 0.000 6.400) 6.400 2.002 ( 0.000 0.000 -7.792) 7.792 2.062 ( 0.000 0.000 -6.545) 6.545 2.312 ( 0.000 0.000 5.592) 5.592 2.358 ( 0.000 0.000 4.502) 4.502 2.362 ( 0.000 0.000 3.420) 3.420 2.375 ( 0.000 0.000 1.408) 1.408 2.406 ( 0.000 0.000 2.498) 2.498 2.436 ( 0.000 0.000 0.295) 0.295 2.449 ( 0.000 0.000 -1.679) 1.679 2.464 ( 0.000 0.000 1.701) 1.701 2.486 ( 0.000 0.000 2.189) 2.189 2.584 ( 0.000 0.000 -4.890) 4.890 2.598 ( 0.000 0.000 -0.817) 0.817 2.606 ( 0.000 0.000 2.215) 2.215 2.639 ( 0.000 0.000 -2.649) 2.649 2.679 ( 0.000 0.000 -5.453) 5.453 2.870 ( 0.000 0.000 -3.435) 3.435 2.894 ( 0.000 0.000 -3.173) 3.173 3.724 ( 0.000 0.000 -0.503) 0.503 3.727 ( 0.000 0.000 -0.808) 0.808 3.981 ( 0.000 0.000 0.088) 0.088 3.985 ( 0.000 0.000 -0.205) 0.205 4.005 ( 0.000 0.000 1.919) 1.919 4.037 ( 0.000 0.000 0.876) 0.876 4.041 ( 0.000 0.000 -1.275) 1.275 4.059 ( 0.000 0.000 -1.257) 1.257 4.100 ( 0.000 0.000 1.420) 1.420 4.152 ( 0.000 0.000 -2.609) 2.609 4.229 ( 0.000 0.000 1.746) 1.746 4.256 ( 0.000 0.000 -0.871) 0.871 4.263 ( 0.000 0.000 1.365) 1.365 4.299 ( 0.000 0.000 -1.948) 1.948 4.392 ( 0.000 0.000 0.437) 0.437 4.400 ( 0.000 0.000 -0.363) 0.363 4.455 ( 0.000 0.000 0.173) 0.173 4.466 ( 0.000 0.000 -1.404) 1.404 4.744 ( 0.000 0.000 0.941) 0.941 4.767 ( 0.000 0.000 -1.103) 1.103 5.002 ( 0.000 0.000 0.050) 0.050 5.003 ( 0.000 0.000 -0.037) 0.037 5.185 ( 0.000 0.000 1.167) 1.167 5.207 ( 0.000 0.000 -0.547) 0.547 5.325 ( 0.000 0.000 1.274) 1.274 5.365 ( 0.000 0.000 -2.470) 2.470 5.427 ( 0.000 0.000 1.019) 1.019 5.486 ( 0.000 0.000 -3.952) 3.952 6.002 ( 0.000 0.000 2.442) 2.442 6.036 ( 0.000 0.000 1.765) 1.765 6.055 ( 0.000 0.000 0.162) 0.162 6.059 ( 0.000 0.000 -2.828) 2.828 6.151 ( 0.000 0.000 3.685) 3.685 6.225 ( 0.000 0.000 -3.210) 3.210 6.338 ( 0.000 0.000 2.230) 2.230 6.415 ( 0.000 0.000 -4.814) 4.814 7.047 ( 0.000 0.000 2.172) 2.172 7.054 ( 0.000 0.000 1.610) 1.610 7.223 ( 0.000 0.000 3.461) 3.461 7.283 ( 0.000 0.000 -2.299) 2.299 ======================= Grid point 64 (26/32) ======================= q-point: ( 0.33 0.00 0.43) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 5.98e-04 5.98e-04 5.98e-04 5.98e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 Number of triplets: 44 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.611 ( 1.088 0.000 0.332) 1.138 0.640 ( -1.172 0.000 -1.863) 2.201 0.832 ( -1.519 0.000 -0.348) 1.558 0.842 ( -0.034 0.000 -1.209) 1.209 0.849 ( -3.485 0.000 0.284) 3.496 0.857 ( -1.128 0.000 -2.998) 3.203 0.950 ( 2.331 0.000 8.206) 8.530 0.977 ( 5.219 0.000 8.438) 9.922 1.002 ( -1.229 0.000 7.133) 7.238 1.107 ( -5.517 0.000 7.481) 9.295 1.185 ( 2.654 0.000 -7.261) 7.731 1.190 ( 1.580 0.000 -11.199) 11.310 1.197 ( 3.797 0.000 -9.082) 9.844 1.274 ( -1.741 0.000 -5.029) 5.322 1.392 ( 2.767 0.000 0.157) 2.771 1.443 ( 0.749 0.000 -2.908) 3.003 1.550 ( 0.169 0.000 0.891) 0.906 1.563 ( -1.519 0.000 5.111) 5.332 1.577 ( -1.366 0.000 0.727) 1.547 1.594 ( -2.188 0.000 4.342) 4.862 1.805 ( 2.154 0.000 4.672) 5.145 1.809 ( 1.832 0.000 8.451) 8.647 1.849 ( -1.420 0.000 2.069) 2.509 1.858 ( -3.434 0.000 6.745) 7.569 1.918 ( 2.235 0.000 -4.129) 4.695 1.943 ( -0.237 0.000 -0.891) 0.922 1.974 ( -2.178 0.000 -7.149) 7.473 1.994 ( -4.042 0.000 -6.283) 7.471 2.321 ( 0.730 0.000 5.210) 5.261 2.344 ( -1.170 0.000 4.191) 4.352 2.377 ( 1.554 0.000 5.016) 5.251 2.408 ( -0.024 0.000 6.389) 6.390 2.418 ( 0.886 0.000 1.512) 1.753 2.427 ( 1.431 0.000 -3.199) 3.505 2.439 ( -0.766 0.000 -0.486) 0.907 2.467 ( -0.904 0.000 -1.793) 2.008 2.549 ( 3.462 0.000 3.272) 4.763 2.593 ( -0.657 0.000 2.066) 2.168 2.614 ( 1.058 0.000 -1.481) 1.820 2.634 ( -0.521 0.000 -2.333) 2.390 2.669 ( 5.451 0.000 -4.932) 7.351 2.716 ( 3.333 0.000 -6.984) 7.738 2.813 ( -4.150 0.000 -1.530) 4.423 2.843 ( -4.128 0.000 -3.153) 5.194 3.724 ( 0.038 0.000 -0.574) 0.575 3.726 ( -0.096 0.000 -0.729) 0.736 3.964 ( -0.616 0.000 -0.005) 0.616 3.967 ( -0.821 0.000 -0.256) 0.860 3.975 ( -1.054 0.000 0.385) 1.122 3.990 ( -2.325 0.000 -0.888) 2.489 4.064 ( 1.360 0.000 0.515) 1.454 4.075 ( 0.513 0.000 -0.534) 0.740 4.143 ( 2.784 0.000 2.486) 3.733 4.198 ( -0.242 0.000 -1.438) 1.458 4.231 ( 0.325 0.000 1.011) 1.061 4.233 ( 0.378 0.000 0.439) 0.579 4.246 ( -0.777 0.000 -0.377) 0.864 4.274 ( -1.652 0.000 -2.452) 2.957 4.382 ( -0.086 0.000 0.041) 0.095 4.393 ( -0.794 0.000 -0.925) 1.220 4.520 ( 4.699 0.000 0.978) 4.800 4.546 ( 4.225 0.000 -1.662) 4.540 4.692 ( -3.280 0.000 1.441) 3.583 4.716 ( -3.808 0.000 -0.887) 3.910 5.003 ( 0.023 0.000 0.029) 0.037 5.003 ( -0.015 0.000 -0.014) 0.021 5.224 ( 2.606 0.000 1.243) 2.887 5.242 ( 1.840 0.000 -0.048) 1.841 5.326 ( 0.053 0.000 0.294) 0.299 5.350 ( -1.356 0.000 -1.849) 2.292 5.419 ( 0.010 0.000 -0.120) 0.120 5.451 ( -2.323 0.000 -2.789) 3.630 6.012 ( 0.845 0.000 1.823) 2.009 6.039 ( -1.308 0.000 -0.259) 1.334 6.055 ( 1.246 0.000 1.655) 2.071 6.068 ( 0.415 0.000 0.589) 0.721 6.175 ( 1.656 0.000 0.708) 1.801 6.211 ( -1.201 0.000 -2.187) 2.495 6.346 ( 1.012 0.000 0.105) 1.017 6.387 ( -2.062 0.000 -3.593) 4.143 7.059 ( 0.785 0.000 2.177) 2.314 7.064 ( 0.502 0.000 1.743) 1.814 7.220 ( 0.258 0.000 2.201) 2.216 7.252 ( -2.131 0.000 -0.792) 2.274 ======================= Grid point 66 (27/32) ======================= q-point: ( 0.00 0.17 0.43) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 5.98e-04 5.98e-04 5.98e-04 5.98e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 Number of triplets: 42 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.694 ( 0.000 8.042 0.688) 8.071 0.745 ( 0.000 7.548 -3.333) 8.252 0.872 ( 0.000 2.608 10.482) 10.801 0.882 ( 0.000 0.455 -2.377) 2.420 0.889 ( 0.000 2.591 -2.850) 3.852 0.923 ( 0.000 2.639 11.179) 11.486 0.941 ( 0.000 1.514 4.543) 4.789 0.961 ( 0.000 2.073 4.554) 5.004 1.024 ( 0.000 1.345 -2.077) 2.475 1.089 ( 0.000 -1.374 -2.873) 3.184 1.161 ( 0.000 0.250 -8.819) 8.822 1.174 ( 0.000 0.069 6.027) 6.027 1.183 ( 0.000 1.231 -9.938) 10.014 1.287 ( 0.000 1.654 -1.629) 2.321 1.374 ( 0.000 0.912 -2.888) 3.029 1.420 ( 0.000 0.855 -5.290) 5.358 1.526 ( 0.000 -2.982 -2.447) 3.857 1.534 ( 0.000 -3.988 -2.026) 4.473 1.584 ( 0.000 -3.302 4.085) 5.252 1.634 ( 0.000 -1.022 0.219) 1.045 1.698 ( 0.000 -1.498 9.860) 9.973 1.802 ( 0.000 -4.084 5.232) 6.637 1.846 ( 0.000 -4.737 -4.818) 6.756 1.876 ( 0.000 -1.167 -1.901) 2.231 1.884 ( 0.000 4.984 4.763) 6.894 2.031 ( 0.000 4.030 6.179) 7.377 2.041 ( 0.000 2.370 -7.985) 8.329 2.105 ( 0.000 3.150 -0.020) 3.150 2.248 ( 0.000 -4.002 4.768) 6.225 2.291 ( 0.000 -1.806 1.493) 2.343 2.360 ( 0.000 -1.136 2.963) 3.173 2.377 ( 0.000 -0.539 5.861) 5.886 2.437 ( 0.000 2.343 0.553) 2.408 2.443 ( 0.000 0.378 -3.032) 3.056 2.480 ( 0.000 0.266 0.966) 1.002 2.511 ( 0.000 1.978 0.403) 2.019 2.522 ( 0.000 2.331 -0.325) 2.353 2.585 ( 0.000 -0.378 -6.025) 6.036 2.594 ( 0.000 -0.031 3.106) 3.107 2.621 ( 0.000 3.217 0.124) 3.219 2.635 ( 0.000 -0.288 0.138) 0.319 2.690 ( 0.000 2.299 -5.204) 5.690 2.847 ( 0.000 -1.975 -2.043) 2.841 2.882 ( 0.000 -1.013 -2.989) 3.156 3.757 ( 0.000 3.155 -0.474) 3.190 3.758 ( 0.000 2.904 -0.506) 2.948 3.960 ( 0.000 -1.649 0.777) 1.823 3.972 ( 0.000 -0.961 -0.524) 1.095 4.006 ( 0.000 -0.155 0.678) 0.696 4.020 ( 0.000 -1.408 -0.228) 1.426 4.045 ( 0.000 0.362 -0.094) 0.374 4.061 ( 0.000 0.266 -1.463) 1.487 4.125 ( 0.000 1.839 1.011) 2.099 4.159 ( 0.000 0.441 -1.582) 1.642 4.218 ( 0.000 -1.000 1.411) 1.730 4.238 ( 0.000 -1.483 -0.227) 1.500 4.259 ( 0.000 -0.550 0.755) 0.934 4.293 ( 0.000 -0.633 -2.023) 2.120 4.384 ( 0.000 -1.244 0.504) 1.342 4.388 ( 0.000 -1.635 0.160) 1.643 4.445 ( 0.000 -0.800 0.441) 0.914 4.461 ( 0.000 -0.232 -1.595) 1.612 4.722 ( 0.000 -3.555 0.745) 3.632 4.722 ( 0.000 -2.070 0.558) 2.143 5.027 ( 0.000 2.271 -0.058) 2.271 5.041 ( 0.000 3.116 -1.525) 3.469 5.193 ( 0.000 0.763 0.835) 1.131 5.209 ( 0.000 0.169 -0.384) 0.419 5.317 ( 0.000 -0.984 1.011) 1.410 5.351 ( 0.000 -1.694 -2.268) 2.831 5.385 ( 0.000 -3.488 0.032) 3.488 5.420 ( 0.000 -5.126 -2.746) 5.815 6.011 ( 0.000 0.200 2.524) 2.532 6.056 ( 0.000 0.272 -0.743) 0.791 6.091 ( 0.000 5.148 0.810) 5.212 6.108 ( 0.000 4.202 -1.604) 4.498 6.184 ( 0.000 3.110 3.072) 4.372 6.237 ( 0.000 0.414 -0.549) 0.687 6.320 ( 0.000 -1.204 -0.013) 1.204 6.384 ( 0.000 -2.938 -4.947) 5.754 7.044 ( 0.000 -0.261 2.064) 2.081 7.048 ( 0.000 -0.465 1.700) 1.763 7.196 ( 0.000 -2.498 3.181) 4.044 7.246 ( 0.000 -3.534 -1.436) 3.815 ======================= Grid point 67 (28/32) ======================= q-point: ( 0.33 0.17 0.43) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 5.98e-04 5.98e-04 5.98e-04 5.98e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 Number of triplets: 63 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.708 ( 1.111 8.000 0.245) 8.081 0.732 ( -0.879 7.377 -1.614) 7.602 0.833 ( -2.354 0.451 -0.306) 2.417 0.841 ( -2.692 0.035 -0.059) 2.692 0.878 ( -0.090 3.229 -1.825) 3.711 0.892 ( -1.568 2.766 -2.107) 3.814 0.968 ( 2.051 1.943 8.656) 9.105 0.974 ( 2.703 0.536 8.136) 8.590 1.028 ( 0.322 2.093 7.739) 8.024 1.098 ( -4.578 -0.608 7.176) 8.534 1.184 ( 3.928 -0.289 -5.826) 7.032 1.192 ( 1.711 0.603 -7.880) 8.086 1.208 ( 1.645 1.088 -9.764) 9.961 1.277 ( -2.441 0.237 -6.081) 6.557 1.403 ( 2.185 0.700 -1.154) 2.569 1.437 ( -0.036 -0.730 -1.425) 1.601 1.523 ( 2.721 -1.550 2.126) 3.785 1.539 ( 1.047 -1.790 0.498) 2.133 1.586 ( -2.699 0.084 2.198) 3.481 1.608 ( -2.426 0.629 2.285) 3.391 1.704 ( 2.006 -5.122 4.989) 7.427 1.765 ( -2.473 -4.479 2.791) 5.828 1.809 ( -1.174 -5.148 -4.740) 7.096 1.835 ( -2.290 -3.352 -2.649) 4.848 1.942 ( 2.803 4.852 4.358) 7.099 1.995 ( -1.733 4.380 4.396) 6.443 2.047 ( -0.155 4.731 -4.051) 6.230 2.070 ( -1.965 5.142 -0.542) 5.531 2.282 ( 2.570 -2.990 4.854) 6.254 2.324 ( 2.450 -1.568 2.297) 3.707 2.339 ( -1.323 -2.170 6.132) 6.638 2.373 ( -1.674 0.527 4.048) 4.412 2.433 ( -0.904 1.198 -3.446) 3.758 2.437 ( -0.785 -0.557 -3.946) 4.061 2.509 ( 2.684 -2.465 3.390) 4.977 2.515 ( 1.261 1.248 1.854) 2.566 2.535 ( 0.629 4.429 -0.012) 4.473 2.580 ( -1.111 0.325 2.385) 2.651 2.610 ( 0.367 -1.694 -4.901) 5.198 2.621 ( -0.415 0.914 -2.507) 2.701 2.698 ( 5.415 0.339 -1.066) 5.529 2.726 ( 3.004 2.895 -4.140) 5.877 2.806 ( -3.156 -1.082 -2.008) 3.895 2.830 ( -4.285 -0.341 -2.195) 4.826 3.756 ( -0.042 2.996 -0.440) 3.029 3.757 ( -0.076 2.968 -0.486) 3.008 3.956 ( 0.229 -0.730 0.384) 0.856 3.969 ( 0.025 -0.068 -0.758) 0.762 3.986 ( -1.439 0.540 -0.087) 1.539 3.988 ( -1.911 0.295 -0.315) 1.959 4.054 ( 0.716 -0.813 0.108) 1.088 4.059 ( 0.136 -1.058 -0.397) 1.139 4.152 ( 1.945 0.587 1.871) 2.762 4.199 ( 0.713 -0.108 -1.803) 1.942 4.203 ( -1.053 -1.766 1.280) 2.422 4.225 ( -0.342 -1.480 -0.464) 1.589 4.242 ( 0.088 -0.144 0.429) 0.461 4.272 ( -1.411 -0.408 -1.955) 2.445 4.373 ( -0.074 -1.118 0.052) 1.121 4.381 ( -0.592 -1.410 -0.632) 1.655 4.515 ( 4.645 -0.476 0.991) 4.774 4.536 ( 4.122 -0.878 -1.174) 4.374 4.669 ( -3.421 -2.210 1.377) 4.299 4.680 ( -3.260 -2.999 0.245) 4.437 5.029 ( 0.194 2.452 -0.315) 2.480 5.036 ( -0.359 2.876 -1.000) 3.066 5.229 ( 2.499 0.461 1.042) 2.746 5.245 ( 2.048 0.320 -0.089) 2.075 5.318 ( -0.089 -0.842 0.231) 0.878 5.339 ( -1.031 -1.411 -1.789) 2.501 5.368 ( -0.674 -4.013 -0.717) 4.131 5.389 ( -2.057 -5.094 -2.347) 5.974 6.032 ( 1.505 0.705 2.861) 3.308 6.061 ( -0.431 0.621 1.717) 1.876 6.100 ( 0.388 4.633 -0.019) 4.649 6.104 ( 0.242 4.980 -1.792) 5.299 6.200 ( 1.109 2.121 1.311) 2.729 6.226 ( -0.891 0.992 -0.594) 1.460 6.321 ( 0.606 -2.082 -1.199) 2.477 6.357 ( -1.983 -2.853 -3.999) 5.298 7.054 ( 0.681 -0.405 2.102) 2.246 7.058 ( 0.483 -0.514 1.779) 1.914 7.193 ( 0.165 -2.533 2.157) 3.331 7.219 ( -1.775 -3.069 -0.256) 3.554 ======================= Grid point 69 (29/32) ======================= q-point: ( 0.00 0.33 0.43) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 5.98e-04 5.98e-04 5.98e-04 5.98e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 Number of triplets: 44 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.824 ( 0.000 4.304 1.179) 4.463 0.876 ( 0.000 4.718 -3.637) 5.957 0.889 ( 0.000 0.206 -1.151) 1.170 0.928 ( 0.000 1.706 -3.237) 3.659 0.966 ( 0.000 4.004 8.726) 9.601 0.977 ( 0.000 2.061 3.895) 4.407 0.984 ( 0.000 2.555 10.173) 10.489 1.016 ( 0.000 3.284 -0.601) 3.339 1.061 ( 0.000 1.853 2.715) 3.287 1.074 ( 0.000 0.702 4.040) 4.101 1.146 ( 0.000 -0.959 7.654) 7.714 1.186 ( 0.000 2.465 -6.937) 7.362 1.248 ( 0.000 4.245 -9.178) 10.113 1.328 ( 0.000 2.159 -4.924) 5.376 1.390 ( 0.000 0.218 -4.702) 4.707 1.436 ( 0.000 0.169 -6.492) 6.494 1.464 ( 0.000 -2.487 -1.155) 2.742 1.465 ( 0.000 -3.239 -0.637) 3.302 1.491 ( 0.000 -4.032 2.143) 4.566 1.584 ( 0.000 -3.981 -2.764) 4.846 1.689 ( 0.000 -1.201 1.678) 2.064 1.743 ( 0.000 -0.284 5.428) 5.436 1.744 ( 0.000 -4.690 -4.795) 6.707 1.842 ( 0.000 -2.707 -2.435) 3.641 1.982 ( 0.000 4.378 4.586) 6.340 2.070 ( 0.000 -0.098 -3.618) 3.619 2.075 ( 0.000 1.299 6.019) 6.158 2.149 ( 0.000 0.794 1.665) 1.845 2.200 ( 0.000 -0.564 6.827) 6.850 2.282 ( 0.000 -1.153 2.051) 2.353 2.341 ( 0.000 -0.056 2.863) 2.863 2.386 ( 0.000 2.833 5.086) 5.821 2.426 ( 0.000 -2.210 -1.368) 2.599 2.480 ( 0.000 1.963 -1.900) 2.732 2.492 ( 0.000 0.302 -2.249) 2.269 2.526 ( 0.000 -0.355 -3.008) 3.028 2.528 ( 0.000 0.854 -2.114) 2.280 2.568 ( 0.000 -1.794 -4.097) 4.473 2.599 ( 0.000 0.004 1.975) 1.975 2.608 ( 0.000 -1.258 0.588) 1.389 2.726 ( 0.000 5.538 1.235) 5.674 2.771 ( 0.000 4.183 -2.425) 4.835 2.815 ( 0.000 -0.780 0.868) 1.167 2.860 ( 0.000 -1.202 -1.920) 2.266 3.829 ( 0.000 3.855 -0.160) 3.858 3.831 ( 0.000 3.702 -0.382) 3.722 3.931 ( 0.000 -1.118 1.008) 1.505 3.956 ( 0.000 -0.784 -1.426) 1.628 3.988 ( 0.000 -1.573 0.393) 1.622 3.996 ( 0.000 -0.850 -0.494) 0.983 4.064 ( 0.000 1.908 0.049) 1.908 4.076 ( 0.000 1.395 -1.232) 1.861 4.150 ( 0.000 0.362 0.295) 0.466 4.161 ( 0.000 -0.009 -0.191) 0.191 4.201 ( 0.000 -0.239 0.733) 0.771 4.214 ( 0.000 -0.656 -0.524) 0.839 4.239 ( 0.000 -1.772 1.047) 2.058 4.271 ( 0.000 -2.011 -1.623) 2.584 4.325 ( 0.000 -4.164 0.801) 4.241 4.330 ( 0.000 -3.801 0.367) 3.819 4.441 ( 0.000 0.481 0.765) 0.903 4.460 ( 0.000 -0.072 -1.125) 1.127 4.663 ( 0.000 -1.948 1.629) 2.539 4.677 ( 0.000 -2.172 0.325) 2.196 5.082 ( 0.000 3.246 -0.572) 3.296 5.104 ( 0.000 3.073 -2.554) 3.996 5.209 ( 0.000 0.669 -0.312) 0.739 5.210 ( 0.000 -0.290 -0.160) 0.331 5.275 ( 0.000 -2.944 -0.869) 3.070 5.277 ( 0.000 -4.880 -1.111) 5.004 5.339 ( 0.000 -0.763 -0.321) 0.828 5.357 ( 0.000 -1.443 -1.699) 2.229 6.026 ( 0.000 1.481 2.165) 2.623 6.068 ( 0.000 0.797 -1.309) 1.532 6.171 ( 0.000 2.047 2.797) 3.466 6.184 ( 0.000 1.470 2.077) 2.545 6.216 ( 0.000 -0.339 1.321) 1.363 6.257 ( 0.000 3.275 0.085) 3.276 6.320 ( 0.000 -2.570 -5.399) 5.980 6.323 ( 0.000 1.085 -3.994) 4.138 7.042 ( 0.000 0.097 1.850) 1.853 7.043 ( 0.000 0.339 1.790) 1.821 7.138 ( 0.000 -2.968 2.606) 3.950 7.165 ( 0.000 -4.143 0.178) 4.147 ======================= Grid point 70 (30/32) ======================= q-point: ( 0.33 0.33 0.43) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 5.98e-04 5.98e-04 5.98e-04 5.98e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 Number of triplets: 64 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.811 ( -0.419 1.703 0.244) 1.770 0.828 ( -1.328 2.307 -1.377) 2.997 0.837 ( -2.751 0.297 -1.064) 2.964 0.868 ( -3.374 0.677 -2.683) 4.364 0.974 ( -0.064 5.327 0.931) 5.408 0.978 ( 0.174 5.859 0.679) 5.901 1.006 ( 1.427 2.343 8.713) 9.134 1.023 ( 1.473 3.363 8.264) 9.043 1.077 ( 0.235 2.461 6.237) 6.709 1.098 ( -2.161 1.260 7.105) 7.532 1.166 ( 4.119 -1.653 -0.379) 4.454 1.215 ( 1.079 0.716 -6.366) 6.497 1.253 ( 0.096 3.577 -8.015) 8.778 1.286 ( -3.082 1.738 -6.099) 7.051 1.398 ( 0.924 -1.174 -2.174) 2.638 1.418 ( -0.783 -1.753 -1.656) 2.535 1.494 ( 3.268 -0.843 1.492) 3.690 1.523 ( 4.948 0.159 -3.252) 5.923 1.574 ( -1.407 -1.031 0.426) 1.796 1.587 ( 3.751 -3.099 -1.233) 5.019 1.643 ( -4.439 -0.511 2.807) 5.276 1.679 ( -1.124 -4.374 -0.318) 4.527 1.707 ( -2.686 -4.228 -5.665) 7.562 1.758 ( -4.704 -4.294 -5.000) 8.097 2.036 ( 2.370 4.310 6.285) 7.981 2.065 ( 0.412 2.962 5.231) 6.026 2.132 ( 1.764 3.195 1.801) 4.070 2.162 ( -0.767 3.578 2.744) 4.574 2.229 ( 3.627 -2.241 3.532) 5.536 2.290 ( -0.678 -2.375 3.481) 4.268 2.324 ( 1.054 0.823 1.352) 1.902 2.382 ( -2.167 -0.878 1.298) 2.674 2.423 ( -0.087 -0.008 1.189) 1.192 2.456 ( -2.696 0.499 -0.238) 2.752 2.472 ( 0.851 0.149 -2.333) 2.488 2.495 ( -0.426 -1.140 -0.970) 1.557 2.569 ( 0.701 -0.320 -2.393) 2.514 2.575 ( 0.495 -1.290 -4.007) 4.239 2.611 ( 0.367 -0.092 -1.381) 1.432 2.615 ( 0.512 -1.635 -0.493) 1.783 2.746 ( 1.738 4.466 1.781) 5.112 2.791 ( -0.272 1.988 0.432) 2.052 2.797 ( 0.126 1.708 -1.495) 2.273 2.836 ( -1.764 0.310 -1.927) 2.631 3.828 ( -0.016 3.920 -0.145) 3.923 3.829 ( -0.102 3.924 -0.242) 3.933 3.935 ( 0.382 -1.517 0.483) 1.637 3.949 ( -0.686 -1.767 -0.806) 2.059 3.996 ( 0.975 0.596 0.116) 1.149 4.002 ( 0.646 0.738 -0.447) 1.078 4.047 ( -1.057 0.688 -0.187) 1.275 4.055 ( -1.497 0.798 -0.897) 1.919 4.154 ( 0.376 -0.376 1.137) 1.255 4.167 ( -0.510 -1.235 0.544) 1.443 4.196 ( -0.622 -0.548 -0.429) 0.933 4.198 ( -0.206 -1.110 -0.656) 1.306 4.236 ( 0.669 -0.323 0.445) 0.866 4.259 ( -0.819 -0.817 -1.346) 1.775 4.325 ( 0.118 -3.841 0.356) 3.860 4.330 ( -0.152 -3.689 -0.064) 3.693 4.506 ( 4.408 -0.284 1.006) 4.530 4.519 ( 3.953 -0.738 -0.387) 4.039 4.619 ( -3.394 -2.093 1.470) 4.250 4.627 ( -3.654 -2.169 0.533) 4.283 5.089 ( 0.470 3.490 -0.989) 3.658 5.100 ( -0.389 3.437 -1.965) 3.978 5.230 ( 1.676 -1.411 0.233) 2.203 5.249 ( 2.430 -1.274 -1.667) 3.210 5.264 ( -0.879 -3.201 0.115) 3.321 5.283 ( 0.487 -2.179 -1.680) 2.795 5.319 ( -1.402 -0.945 -0.452) 1.750 5.331 ( -1.841 -1.004 -1.252) 2.442 6.054 ( 1.951 1.847 2.479) 3.655 6.081 ( 0.195 1.675 0.749) 1.845 6.180 ( 0.813 1.534 2.771) 3.270 6.200 ( 0.394 -3.082 3.560) 4.725 6.205 ( 0.391 4.368 -1.706) 4.706 6.254 ( -1.197 2.801 -1.060) 3.225 6.291 ( -0.827 -1.823 -4.746) 5.151 6.308 ( -1.268 -0.175 -4.439) 4.620 7.051 ( 0.572 0.247 1.965) 2.062 7.053 ( 0.491 0.261 1.760) 1.846 7.133 ( -0.108 -3.200 2.067) 3.811 7.148 ( -1.150 -3.771 0.749) 4.013 ======================= Grid point 72 (31/32) ======================= q-point: ( 0.00 -0.50 0.43) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 5.98e-04 5.98e-04 5.98e-04 5.98e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 Number of triplets: 28 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.878 ( 0.000 -1.466 0.166) 1.476 0.878 ( 0.000 1.466 0.166) 1.476 0.933 ( 0.000 -1.258 -4.620) 4.788 0.933 ( 0.000 1.258 -4.620) 4.788 0.996 ( 0.000 -0.101 4.611) 4.613 0.996 ( 0.000 0.101 4.611) 4.613 1.026 ( 0.000 -1.549 6.742) 6.918 1.026 ( 0.000 1.549 6.742) 6.918 1.086 ( 0.000 -0.901 6.346) 6.409 1.086 ( 0.000 0.901 6.346) 6.409 1.190 ( 0.000 -3.314 -1.353) 3.580 1.190 ( 0.000 3.314 -1.353) 3.580 1.349 ( 0.000 -5.246 -3.774) 6.463 1.349 ( 0.000 5.246 -3.774) 6.463 1.371 ( 0.000 -1.206 -4.655) 4.809 1.371 ( 0.000 1.206 -4.655) 4.809 1.450 ( 0.000 -0.354 -0.835) 0.907 1.450 ( 0.000 0.354 -0.835) 0.907 1.496 ( 0.000 -3.990 -4.499) 6.014 1.496 ( 0.000 3.990 -4.499) 6.014 1.679 ( 0.000 -1.498 -3.065) 3.412 1.679 ( 0.000 1.498 -3.065) 3.412 1.781 ( 0.000 -3.086 0.592) 3.143 1.781 ( 0.000 3.086 0.592) 3.143 2.045 ( 0.000 -2.143 1.396) 2.557 2.045 ( 0.000 2.143 1.396) 2.557 2.115 ( 0.000 -2.830 4.986) 5.733 2.115 ( 0.000 2.830 4.986) 5.733 2.235 ( 0.000 -2.929 4.627) 5.476 2.235 ( 0.000 2.929 4.627) 5.476 2.370 ( 0.000 -2.648 0.621) 2.720 2.370 ( 0.000 2.648 0.621) 2.720 2.472 ( 0.000 -4.184 1.874) 4.584 2.472 ( 0.000 4.184 1.874) 4.584 2.506 ( 0.000 -1.066 -4.059) 4.196 2.506 ( 0.000 1.066 -4.059) 4.196 2.536 ( 0.000 -0.194 -1.753) 1.764 2.536 ( 0.000 0.194 -1.753) 1.764 2.601 ( 0.000 -0.265 -0.975) 1.010 2.601 ( 0.000 0.265 -0.975) 1.010 2.796 ( 0.000 -1.335 0.325) 1.374 2.796 ( 0.000 1.335 0.325) 1.374 2.834 ( 0.000 -1.597 -0.048) 1.597 2.834 ( 0.000 1.597 -0.048) 1.597 3.874 ( 0.000 -0.167 -0.327) 0.367 3.874 ( 0.000 0.167 -0.327) 0.367 3.931 ( 0.000 -1.416 0.200) 1.430 3.931 ( 0.000 1.416 0.200) 1.430 3.978 ( 0.000 -0.635 -0.671) 0.924 3.978 ( 0.000 0.635 -0.671) 0.924 4.102 ( 0.000 -0.070 -0.792) 0.795 4.102 ( 0.000 0.070 -0.792) 0.795 4.168 ( 0.000 -2.523 0.792) 2.645 4.168 ( 0.000 2.523 0.792) 2.645 4.195 ( 0.000 -2.361 0.105) 2.364 4.195 ( 0.000 2.361 0.105) 2.364 4.211 ( 0.000 -0.209 0.702) 0.733 4.211 ( 0.000 0.209 0.702) 0.733 4.286 ( 0.000 -0.167 -0.376) 0.411 4.286 ( 0.000 0.167 -0.376) 0.411 4.454 ( 0.000 -0.568 -0.023) 0.569 4.454 ( 0.000 0.568 -0.023) 0.569 4.649 ( 0.000 -0.452 0.856) 0.968 4.649 ( 0.000 0.452 0.856) 0.968 5.139 ( 0.000 -1.174 -1.608) 1.991 5.139 ( 0.000 1.174 -1.608) 1.991 5.194 ( 0.000 -0.140 -1.814) 1.820 5.194 ( 0.000 0.140 -1.814) 1.820 5.238 ( 0.000 -0.692 -0.022) 0.693 5.238 ( 0.000 0.692 -0.022) 0.693 5.339 ( 0.000 -0.507 -0.887) 1.022 5.339 ( 0.000 0.507 -0.887) 1.022 6.063 ( 0.000 -1.706 0.454) 1.765 6.063 ( 0.000 1.706 0.454) 1.765 6.174 ( 0.000 -0.496 4.287) 4.316 6.174 ( 0.000 0.496 4.287) 4.316 6.255 ( 0.000 -1.813 -2.329) 2.952 6.255 ( 0.000 1.813 -2.329) 2.952 6.328 ( 0.000 -1.017 -3.656) 3.795 6.328 ( 0.000 1.017 -3.656) 3.795 7.050 ( 0.000 -0.200 1.743) 1.755 7.050 ( 0.000 0.200 1.743) 1.755 7.108 ( 0.000 -0.836 1.654) 1.854 7.108 ( 0.000 0.836 1.654) 1.854 ======================= Grid point 74 (32/32) ======================= q-point: ( 0.33 -0.50 0.43) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 5.98e-04 5.98e-04 5.98e-04 5.98e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 Number of triplets: 42 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.832 ( -1.492 -0.615 -0.524) 1.697 0.832 ( -1.492 0.615 -0.524) 1.697 0.859 ( -3.457 -1.057 -2.014) 4.138 0.859 ( -3.457 1.057 -2.014) 4.138 1.032 ( 1.004 -0.654 6.301) 6.414 1.032 ( 1.004 0.654 6.301) 6.414 1.047 ( 0.506 -1.489 5.237) 5.468 1.047 ( 0.506 1.489 5.237) 5.468 1.123 ( 2.442 -2.551 2.973) 4.616 1.123 ( 2.442 2.551 2.973) 4.616 1.169 ( -1.408 -4.297 -0.128) 4.524 1.169 ( -1.408 4.297 -0.128) 4.524 1.349 ( 0.017 -4.876 -3.667) 6.101 1.349 ( 0.017 4.876 -3.667) 6.101 1.356 ( -0.672 -3.593 -3.643) 5.161 1.356 ( -0.672 3.593 -3.643) 5.161 1.510 ( 4.252 -2.037 -1.578) 4.971 1.510 ( 4.252 2.037 -1.578) 4.971 1.555 ( 4.034 -0.809 -2.985) 5.083 1.555 ( 4.034 0.809 -2.985) 5.083 1.629 ( -3.640 -0.651 -2.518) 4.473 1.629 ( -3.640 0.651 -2.518) 4.473 1.687 ( -5.543 -2.173 -3.303) 6.809 1.687 ( -5.543 2.173 -3.303) 6.809 2.100 ( 3.237 -0.951 5.491) 6.444 2.100 ( 3.237 0.951 5.491) 6.444 2.159 ( -0.413 -0.975 6.369) 6.456 2.159 ( -0.413 0.975 6.369) 6.456 2.246 ( 3.725 -2.478 0.872) 4.558 2.246 ( 3.725 2.478 0.872) 4.558 2.345 ( -2.840 -1.971 0.682) 3.524 2.345 ( -2.840 1.971 0.682) 3.524 2.453 ( -0.103 -2.284 0.690) 2.388 2.453 ( -0.103 2.284 0.690) 2.388 2.480 ( -1.811 -1.311 -2.559) 3.398 2.480 ( -1.811 1.311 -2.559) 3.398 2.564 ( 1.533 -0.269 -1.690) 2.298 2.564 ( 1.533 0.269 -1.690) 2.298 2.593 ( -0.833 -0.926 -1.484) 1.937 2.593 ( -0.833 0.926 -1.484) 1.937 2.809 ( 0.929 -1.281 0.145) 1.589 2.809 ( 0.929 1.281 0.145) 1.589 2.827 ( -0.551 -1.222 -0.215) 1.358 2.827 ( -0.551 1.222 -0.215) 1.358 3.884 ( 0.825 -0.517 -0.238) 1.002 3.884 ( 0.825 0.517 -0.238) 1.002 3.911 ( -1.374 -0.974 -0.030) 1.685 3.911 ( -1.374 0.974 -0.030) 1.685 4.007 ( 2.374 -0.302 -0.453) 2.435 4.007 ( 2.374 0.302 -0.453) 2.435 4.070 ( -2.479 -0.375 -0.552) 2.567 4.070 ( -2.479 0.375 -0.552) 2.567 4.164 ( -0.195 -1.842 0.649) 1.962 4.164 ( -0.195 1.842 0.649) 1.962 4.173 ( -1.140 -1.477 0.396) 1.907 4.173 ( -1.140 1.477 0.396) 1.907 4.240 ( 1.966 -1.046 -0.037) 2.227 4.240 ( 1.966 1.046 -0.037) 2.227 4.275 ( -0.963 -0.517 -0.284) 1.129 4.275 ( -0.963 0.517 -0.284) 1.129 4.508 ( 3.906 -0.399 0.407) 3.948 4.508 ( 3.906 0.399 0.407) 3.948 4.602 ( -3.638 -0.299 0.786) 3.734 4.602 ( -3.638 0.299 0.786) 3.734 5.154 ( 1.079 -0.984 -1.677) 2.224 5.154 ( 1.079 0.984 -1.677) 2.224 5.180 ( -1.017 -0.417 -1.700) 2.024 5.180 ( -1.017 0.417 -1.700) 2.024 5.266 ( 2.117 -0.478 -0.289) 2.190 5.266 ( 2.117 0.478 -0.289) 2.190 5.316 ( -1.818 -0.411 -0.690) 1.987 5.316 ( -1.818 0.411 -0.690) 1.987 6.100 ( 2.708 -1.790 1.276) 3.488 6.100 ( 2.708 1.790 1.276) 3.488 6.157 ( -1.691 -1.240 3.413) 4.005 6.157 ( -1.691 1.240 3.413) 4.005 6.265 ( 1.035 -1.672 -2.634) 3.287 6.265 ( 1.035 1.672 -2.634) 3.287 6.302 ( -1.856 -1.375 -3.369) 4.085 6.302 ( -1.856 1.375 -3.369) 4.085 7.064 ( 1.109 -0.358 1.737) 2.091 7.064 ( 1.109 0.358 1.737) 2.091 7.093 ( -1.146 -0.668 1.694) 2.151 7.093 ( -1.146 0.668 1.694) 2.151 =================== 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 3/10584 10.0 28.402 42.597 50.256 0.000 0.000 0.000 3/10584 20.0 8.611 13.278 19.742 0.000 0.000 0.000 3/10584 30.0 4.604 7.098 11.032 0.000 0.000 0.000 3/10584 40.0 2.957 4.575 7.218 0.000 0.000 0.000 3/10584 50.0 2.109 3.279 5.200 0.000 0.000 0.000 3/10584 60.0 1.619 2.525 4.011 0.000 0.000 0.000 3/10584 70.0 1.308 2.046 3.250 0.000 0.000 0.000 3/10584 80.0 1.096 1.719 2.728 0.000 0.000 0.000 3/10584 90.0 0.944 1.483 2.352 0.000 0.000 0.000 3/10584 100.0 0.829 1.306 2.068 0.000 0.000 0.000 3/10584 110.0 0.740 1.167 1.847 0.000 0.000 0.000 3/10584 120.0 0.669 1.056 1.670 0.000 0.000 0.000 3/10584 130.0 0.610 0.964 1.525 0.000 0.000 0.000 3/10584 140.0 0.562 0.888 1.404 0.000 0.000 0.000 3/10584 150.0 0.520 0.823 1.301 0.000 0.000 0.000 3/10584 160.0 0.485 0.768 1.213 0.000 0.000 0.000 3/10584 170.0 0.454 0.719 1.136 0.000 0.000 0.000 3/10584 180.0 0.427 0.677 1.068 0.000 0.000 0.000 3/10584 190.0 0.403 0.639 1.009 0.000 0.000 0.000 3/10584 200.0 0.382 0.605 0.956 0.000 0.000 0.000 3/10584 210.0 0.363 0.575 0.908 0.000 0.000 0.000 3/10584 220.0 0.345 0.548 0.865 0.000 0.000 0.000 3/10584 230.0 0.330 0.523 0.826 0.000 0.000 0.000 3/10584 240.0 0.315 0.501 0.790 0.000 0.000 0.000 3/10584 250.0 0.302 0.480 0.757 0.000 0.000 0.000 3/10584 260.0 0.290 0.461 0.727 0.000 0.000 0.000 3/10584 270.0 0.279 0.443 0.700 0.000 0.000 0.000 3/10584 280.0 0.269 0.427 0.674 0.000 0.000 0.000 3/10584 290.0 0.259 0.412 0.650 0.000 0.000 0.000 3/10584 300.0 0.250 0.398 0.628 0.000 0.000 0.000 3/10584 310.0 0.242 0.385 0.607 0.000 0.000 0.000 3/10584 320.0 0.234 0.373 0.588 0.000 0.000 0.000 3/10584 330.0 0.227 0.361 0.570 0.000 0.000 0.000 3/10584 340.0 0.220 0.351 0.553 0.000 0.000 0.000 3/10584 350.0 0.214 0.340 0.537 0.000 0.000 0.000 3/10584 360.0 0.208 0.331 0.522 0.000 0.000 0.000 3/10584 370.0 0.202 0.322 0.508 0.000 0.000 0.000 3/10584 380.0 0.197 0.313 0.494 0.000 0.000 0.000 3/10584 390.0 0.192 0.305 0.481 0.000 0.000 0.000 3/10584 400.0 0.187 0.297 0.469 0.000 0.000 0.000 3/10584 410.0 0.182 0.290 0.457 0.000 0.000 0.000 3/10584 420.0 0.178 0.283 0.446 0.000 0.000 0.000 3/10584 430.0 0.174 0.276 0.436 0.000 0.000 0.000 3/10584 440.0 0.170 0.270 0.426 0.000 0.000 0.000 3/10584 450.0 0.166 0.264 0.416 0.000 0.000 0.000 3/10584 460.0 0.162 0.258 0.407 0.000 0.000 0.000 3/10584 470.0 0.159 0.253 0.399 0.000 0.000 0.000 3/10584 480.0 0.155 0.247 0.390 0.000 0.000 0.000 3/10584 490.0 0.152 0.242 0.382 0.000 0.000 0.000 3/10584 500.0 0.149 0.237 0.375 0.000 0.000 0.000 3/10584 510.0 0.146 0.233 0.367 0.000 0.000 0.000 3/10584 520.0 0.143 0.228 0.360 0.000 0.000 0.000 3/10584 530.0 0.141 0.224 0.353 0.000 0.000 0.000 3/10584 540.0 0.138 0.220 0.347 0.000 0.000 0.000 3/10584 550.0 0.135 0.216 0.340 0.000 0.000 0.000 3/10584 560.0 0.133 0.212 0.334 0.000 0.000 0.000 3/10584 570.0 0.131 0.208 0.328 0.000 0.000 0.000 3/10584 580.0 0.128 0.204 0.323 0.000 0.000 0.000 3/10584 590.0 0.126 0.201 0.317 0.000 0.000 0.000 3/10584 600.0 0.124 0.198 0.312 0.000 0.000 0.000 3/10584 610.0 0.122 0.194 0.307 0.000 0.000 0.000 3/10584 620.0 0.120 0.191 0.302 0.000 0.000 0.000 3/10584 630.0 0.118 0.188 0.297 0.000 0.000 0.000 3/10584 640.0 0.116 0.185 0.292 0.000 0.000 0.000 3/10584 650.0 0.115 0.182 0.288 0.000 0.000 0.000 3/10584 660.0 0.113 0.180 0.283 0.000 0.000 0.000 3/10584 670.0 0.111 0.177 0.279 0.000 0.000 0.000 3/10584 680.0 0.109 0.174 0.275 0.000 0.000 0.000 3/10584 690.0 0.108 0.172 0.271 0.000 0.000 0.000 3/10584 700.0 0.106 0.169 0.267 0.000 0.000 0.000 3/10584 710.0 0.105 0.167 0.263 0.000 0.000 0.000 3/10584 720.0 0.103 0.165 0.260 0.000 0.000 0.000 3/10584 730.0 0.102 0.162 0.256 0.000 0.000 0.000 3/10584 740.0 0.101 0.160 0.253 0.000 0.000 0.000 3/10584 750.0 0.099 0.158 0.249 0.000 0.000 0.000 3/10584 760.0 0.098 0.156 0.246 0.000 0.000 0.000 3/10584 770.0 0.097 0.154 0.243 0.000 0.000 0.000 3/10584 780.0 0.095 0.152 0.240 0.000 0.000 0.000 3/10584 790.0 0.094 0.150 0.237 0.000 0.000 0.000 3/10584 800.0 0.093 0.148 0.234 0.000 0.000 0.000 3/10584 810.0 0.092 0.146 0.231 0.000 0.000 0.000 3/10584 820.0 0.091 0.144 0.228 0.000 0.000 0.000 3/10584 830.0 0.090 0.143 0.225 0.000 0.000 0.000 3/10584 840.0 0.089 0.141 0.223 0.000 0.000 0.000 3/10584 850.0 0.088 0.139 0.220 0.000 0.000 0.000 3/10584 860.0 0.086 0.138 0.217 0.000 0.000 0.000 3/10584 870.0 0.085 0.136 0.215 0.000 0.000 0.000 3/10584 880.0 0.085 0.135 0.212 0.000 0.000 0.000 3/10584 890.0 0.084 0.133 0.210 0.000 0.000 0.000 3/10584 900.0 0.083 0.132 0.208 0.000 0.000 0.000 3/10584 910.0 0.082 0.130 0.205 0.000 0.000 0.000 3/10584 920.0 0.081 0.129 0.203 0.000 0.000 0.000 3/10584 930.0 0.080 0.127 0.201 0.000 0.000 0.000 3/10584 940.0 0.079 0.126 0.199 0.000 0.000 0.000 3/10584 950.0 0.078 0.125 0.197 0.000 0.000 0.000 3/10584 960.0 0.077 0.123 0.195 0.000 0.000 0.000 3/10584 970.0 0.077 0.122 0.193 0.000 0.000 0.000 3/10584 980.0 0.076 0.121 0.191 0.000 0.000 0.000 3/10584 990.0 0.075 0.120 0.189 0.000 0.000 0.000 3/10584 1000.0 0.074 0.118 0.187 0.000 0.000 0.000 3/10584 Thermal conductivity related properties were written into "kappa-m367.hdf5". Summary of calculation was written in "phono3py.yaml". -------------------------[time 2026-01-08 07:37:42]------------------------- _ ___ _ __ __| | / _ \ '_ \ / _` | | __/ | | | (_| | \___|_| |_|\__,_|