----------------------------- ------- calculate fc2 ------- ----------------------------- _ _ __ | |__ ___ _ __ ___ _ __ _ _ | '_ \| '_ \ / _ \| '_ \ / _ \ | '_ \| | | | | |_) | | | | (_) | | | | (_) || |_) | |_| | | .__/|_| |_|\___/|_| |_|\___(_) .__/ \__, | |_| |_| |___/ 2.47.1 -------------------------[time 2026-01-08 18:29:19]------------------------- 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 1 2] Primitive matrix: [1. 0. 0.] [0. 1. 0.] [0. 0. 1.] Spacegroup: P6_3/mcm (193) Number of symmetry operations in supercell: 48 ------------------------------ primitive cell ------------------------------ Lattice vectors: a 14.067128200219770 0.000000000000000 0.000000000000000 b -7.033564100109885 12.182490379682790 0.000000000000000 c 0.000000000000000 0.000000000000000 8.932276099999999 Atomic positions (fractional): *1 Ba 0.24250136048027 0.79174520935794 0.25000000000000 137.327 2 Ba 0.45075615112233 0.24250136048027 0.75000000000000 137.327 3 Ba 0.54924384887767 0.79174520935794 0.75000000000000 137.327 4 Ba 0.79174520935794 0.54924384887767 0.75000000000000 137.327 5 Ba 0.75749863951973 0.54924384887767 0.25000000000000 137.327 6 Ba 0.24250136048027 0.45075615112233 0.75000000000000 137.327 7 Ba 0.79174520935794 0.24250136048027 0.25000000000000 137.327 8 Ba 0.75749863951973 0.20825479064206 0.75000000000000 137.327 9 Ba 0.20825479064206 0.45075615112233 0.25000000000000 137.327 10 Ba 0.20825479064206 0.75749863951973 0.75000000000000 137.327 11 Ba 0.54924384887767 0.75749863951973 0.25000000000000 137.327 12 Ba 0.45075615112233 0.20825479064206 0.25000000000000 137.327 *13 Na 0.00000000000000 0.00000000000000 0.50000000000000 22.990 14 Na 0.00000000000000 0.00000000000000 0.00000000000000 22.990 *15 Cu 0.80712427548588 0.00000000000000 0.25000000000000 63.546 16 Cu 0.80712427548588 0.80712427548588 0.75000000000000 63.546 17 Cu 0.00000000000000 0.80712427548588 0.25000000000000 63.546 18 Cu 0.19287572451412 0.00000000000000 0.75000000000000 63.546 19 Cu 0.19287572451412 0.19287572451412 0.25000000000000 63.546 20 Cu 0.00000000000000 0.19287572451412 0.75000000000000 63.546 *21 Te 0.17038013165582 0.00000000000000 0.25000000000000 127.600 *22 Te 0.33333333333333 0.66666666666667 0.00000000000000 127.600 *23 Te 0.00000000000000 0.31686452964235 0.52490031479302 127.600 24 Te 0.82961986834418 0.00000000000000 0.75000000000000 127.600 25 Te 0.68313547035765 0.68313547035765 0.97509968520698 127.600 26 Te 0.31686452964235 0.00000000000000 0.97509968520698 127.600 27 Te 0.00000000000000 0.17038013165582 0.25000000000000 127.600 28 Te 0.00000000000000 0.68313547035765 0.47509968520698 127.600 29 Te 0.00000000000000 0.68313547035765 0.02490031479302 127.600 *30 Te 0.00000000000000 0.46971567585924 0.75000000000000 127.600 31 Te 0.31686452964235 0.31686452964235 0.02490031479302 127.600 32 Te 0.82961986834418 0.82961986834418 0.25000000000000 127.600 33 Te 0.46971567585924 0.00000000000000 0.75000000000000 127.600 34 Te 0.68313547035765 0.00000000000000 0.02490031479302 127.600 35 Te 0.66666666666667 0.33333333333333 0.50000000000000 127.600 36 Te 0.66666666666667 0.33333333333333 0.00000000000000 127.600 37 Te 0.68313547035765 0.00000000000000 0.47509968520698 127.600 38 Te 0.53028432414076 0.53028432414076 0.75000000000000 127.600 39 Te 0.46971567585924 0.46971567585924 0.25000000000000 127.600 40 Te 0.31686452964235 0.00000000000000 0.52490031479302 127.600 41 Te 0.68313547035765 0.68313547035765 0.52490031479302 127.600 42 Te 0.00000000000000 0.31686452964235 0.97509968520698 127.600 43 Te 0.33333333333333 0.66666666666667 0.50000000000000 127.600 44 Te 0.31686452964235 0.31686452964235 0.47509968520698 127.600 45 Te 0.00000000000000 0.53028432414076 0.25000000000000 127.600 46 Te 0.53028432414076 0.00000000000000 0.25000000000000 127.600 47 Te 0.00000000000000 0.82961986834418 0.75000000000000 127.600 48 Te 0.17038013165582 0.17038013165582 0.75000000000000 127.600 -------------------------------- unit cell --------------------------------- Lattice vectors: a 14.067128200219770 0.000000000000000 0.000000000000000 b -7.033564100109885 12.182490379682790 0.000000000000000 c 0.000000000000000 0.000000000000000 8.932276099999999 Atomic positions (fractional): *1 Ba 0.24250136048027 0.79174520935794 0.25000000000000 137.327 > 1 2 Ba 0.45075615112233 0.24250136048027 0.75000000000000 137.327 > 2 3 Ba 0.54924384887767 0.79174520935794 0.75000000000000 137.327 > 3 4 Ba 0.79174520935794 0.54924384887767 0.75000000000000 137.327 > 4 5 Ba 0.75749863951973 0.54924384887767 0.25000000000000 137.327 > 5 6 Ba 0.24250136048027 0.45075615112233 0.75000000000000 137.327 > 6 7 Ba 0.79174520935794 0.24250136048027 0.25000000000000 137.327 > 7 8 Ba 0.75749863951973 0.20825479064206 0.75000000000000 137.327 > 8 9 Ba 0.20825479064206 0.45075615112233 0.25000000000000 137.327 > 9 10 Ba 0.20825479064206 0.75749863951973 0.75000000000000 137.327 > 10 11 Ba 0.54924384887767 0.75749863951973 0.25000000000000 137.327 > 11 12 Ba 0.45075615112233 0.20825479064206 0.25000000000000 137.327 > 12 *13 Na 0.00000000000000 0.00000000000000 0.50000000000000 22.990 > 13 14 Na 0.00000000000000 0.00000000000000 0.00000000000000 22.990 > 14 *15 Cu 0.80712427548588 0.00000000000000 0.25000000000000 63.546 > 15 16 Cu 0.80712427548588 0.80712427548588 0.75000000000000 63.546 > 16 17 Cu 0.00000000000000 0.80712427548588 0.25000000000000 63.546 > 17 18 Cu 0.19287572451412 0.00000000000000 0.75000000000000 63.546 > 18 19 Cu 0.19287572451412 0.19287572451412 0.25000000000000 63.546 > 19 20 Cu 0.00000000000000 0.19287572451412 0.75000000000000 63.546 > 20 *21 Te 0.17038013165582 0.00000000000000 0.25000000000000 127.600 > 21 *22 Te 0.33333333333333 0.66666666666667 0.00000000000000 127.600 > 22 *23 Te 0.00000000000000 0.31686452964235 0.52490031479302 127.600 > 23 24 Te 0.82961986834418 0.00000000000000 0.75000000000000 127.600 > 24 25 Te 0.68313547035765 0.68313547035765 0.97509968520698 127.600 > 25 26 Te 0.31686452964235 0.00000000000000 0.97509968520698 127.600 > 26 27 Te 0.00000000000000 0.17038013165582 0.25000000000000 127.600 > 27 28 Te 0.00000000000000 0.68313547035765 0.47509968520698 127.600 > 28 29 Te 0.00000000000000 0.68313547035765 0.02490031479302 127.600 > 29 *30 Te 0.00000000000000 0.46971567585924 0.75000000000000 127.600 > 30 31 Te 0.31686452964235 0.31686452964235 0.02490031479302 127.600 > 31 32 Te 0.82961986834418 0.82961986834418 0.25000000000000 127.600 > 32 33 Te 0.46971567585924 0.00000000000000 0.75000000000000 127.600 > 33 34 Te 0.68313547035765 0.00000000000000 0.02490031479302 127.600 > 34 35 Te 0.66666666666667 0.33333333333333 0.50000000000000 127.600 > 35 36 Te 0.66666666666667 0.33333333333333 0.00000000000000 127.600 > 36 37 Te 0.68313547035765 0.00000000000000 0.47509968520698 127.600 > 37 38 Te 0.53028432414076 0.53028432414076 0.75000000000000 127.600 > 38 39 Te 0.46971567585924 0.46971567585924 0.25000000000000 127.600 > 39 40 Te 0.31686452964235 0.00000000000000 0.52490031479302 127.600 > 40 41 Te 0.68313547035765 0.68313547035765 0.52490031479302 127.600 > 41 42 Te 0.00000000000000 0.31686452964235 0.97509968520698 127.600 > 42 43 Te 0.33333333333333 0.66666666666667 0.50000000000000 127.600 > 43 44 Te 0.31686452964235 0.31686452964235 0.47509968520698 127.600 > 44 45 Te 0.00000000000000 0.53028432414076 0.25000000000000 127.600 > 45 46 Te 0.53028432414076 0.00000000000000 0.25000000000000 127.600 > 46 47 Te 0.00000000000000 0.82961986834418 0.75000000000000 127.600 > 47 48 Te 0.17038013165582 0.17038013165582 0.75000000000000 127.600 > 48 -------------------------------- super cell -------------------------------- Lattice vectors: a 14.067128200219770 0.000000000000000 0.000000000000000 b -7.033564100109885 12.182490379682790 0.000000000000000 c 0.000000000000000 0.000000000000000 17.864552199999999 Atomic positions (fractional): *1 Ba 0.24250136048027 0.79174520935794 0.12500000000000 137.327 > 1 2 Ba 0.24250136048027 0.79174520935794 0.62500000000000 137.327 > 1 3 Ba 0.45075615112233 0.24250136048027 0.37500000000000 137.327 > 2 4 Ba 0.45075615112233 0.24250136048027 0.87500000000000 137.327 > 2 5 Ba 0.54924384887767 0.79174520935794 0.37500000000000 137.327 > 3 6 Ba 0.54924384887767 0.79174520935794 0.87500000000000 137.327 > 3 7 Ba 0.79174520935794 0.54924384887767 0.37500000000000 137.327 > 4 8 Ba 0.79174520935794 0.54924384887767 0.87500000000000 137.327 > 4 9 Ba 0.75749863951973 0.54924384887767 0.12500000000000 137.327 > 5 10 Ba 0.75749863951973 0.54924384887767 0.62500000000000 137.327 > 5 11 Ba 0.24250136048027 0.45075615112233 0.37500000000000 137.327 > 6 12 Ba 0.24250136048027 0.45075615112233 0.87500000000000 137.327 > 6 13 Ba 0.79174520935794 0.24250136048027 0.12500000000000 137.327 > 7 14 Ba 0.79174520935794 0.24250136048027 0.62500000000000 137.327 > 7 15 Ba 0.75749863951973 0.20825479064206 0.37500000000000 137.327 > 8 16 Ba 0.75749863951973 0.20825479064206 0.87500000000000 137.327 > 8 17 Ba 0.20825479064206 0.45075615112233 0.12500000000000 137.327 > 9 18 Ba 0.20825479064206 0.45075615112233 0.62500000000000 137.327 > 9 19 Ba 0.20825479064206 0.75749863951973 0.37500000000000 137.327 > 10 20 Ba 0.20825479064206 0.75749863951973 0.87500000000000 137.327 > 10 21 Ba 0.54924384887767 0.75749863951973 0.12500000000000 137.327 > 11 22 Ba 0.54924384887767 0.75749863951973 0.62500000000000 137.327 > 11 23 Ba 0.45075615112233 0.20825479064206 0.12500000000000 137.327 > 12 24 Ba 0.45075615112233 0.20825479064206 0.62500000000000 137.327 > 12 *25 Na 0.00000000000000 0.00000000000000 0.25000000000000 22.990 > 13 26 Na 0.00000000000000 0.00000000000000 0.75000000000000 22.990 > 13 27 Na 0.00000000000000 0.00000000000000 0.00000000000000 22.990 > 14 28 Na 0.00000000000000 0.00000000000000 0.50000000000000 22.990 > 14 *29 Cu 0.80712427548588 0.00000000000000 0.12500000000000 63.546 > 15 30 Cu 0.80712427548588 0.00000000000000 0.62500000000000 63.546 > 15 31 Cu 0.80712427548588 0.80712427548588 0.37500000000000 63.546 > 16 32 Cu 0.80712427548588 0.80712427548588 0.87500000000000 63.546 > 16 33 Cu 0.00000000000000 0.80712427548588 0.12500000000000 63.546 > 17 34 Cu 0.00000000000000 0.80712427548588 0.62500000000000 63.546 > 17 35 Cu 0.19287572451412 0.00000000000000 0.37500000000000 63.546 > 18 36 Cu 0.19287572451412 0.00000000000000 0.87500000000000 63.546 > 18 37 Cu 0.19287572451412 0.19287572451412 0.12500000000000 63.546 > 19 38 Cu 0.19287572451412 0.19287572451412 0.62500000000000 63.546 > 19 39 Cu 0.00000000000000 0.19287572451412 0.37500000000000 63.546 > 20 40 Cu 0.00000000000000 0.19287572451412 0.87500000000000 63.546 > 20 *41 Te 0.17038013165582 0.00000000000000 0.12500000000000 127.600 > 21 42 Te 0.17038013165582 0.00000000000000 0.62500000000000 127.600 > 21 *43 Te 0.33333333333333 0.66666666666667 0.00000000000000 127.600 > 22 44 Te 0.33333333333333 0.66666666666667 0.50000000000000 127.600 > 22 *45 Te 0.00000000000000 0.31686452964235 0.26245015739651 127.600 > 23 46 Te 0.00000000000000 0.31686452964235 0.76245015739651 127.600 > 23 47 Te 0.82961986834418 0.00000000000000 0.37500000000000 127.600 > 24 48 Te 0.82961986834418 0.00000000000000 0.87500000000000 127.600 > 24 49 Te 0.68313547035765 0.68313547035765 0.48754984260349 127.600 > 25 50 Te 0.68313547035765 0.68313547035765 0.98754984260349 127.600 > 25 51 Te 0.31686452964235 0.00000000000000 0.48754984260349 127.600 > 26 52 Te 0.31686452964235 0.00000000000000 0.98754984260349 127.600 > 26 53 Te 0.00000000000000 0.17038013165582 0.12500000000000 127.600 > 27 54 Te 0.00000000000000 0.17038013165582 0.62500000000000 127.600 > 27 55 Te 0.00000000000000 0.68313547035765 0.23754984260349 127.600 > 28 56 Te 0.00000000000000 0.68313547035765 0.73754984260349 127.600 > 28 57 Te 0.00000000000000 0.68313547035765 0.01245015739651 127.600 > 29 58 Te 0.00000000000000 0.68313547035765 0.51245015739651 127.600 > 29 *59 Te 0.00000000000000 0.46971567585924 0.37500000000000 127.600 > 30 60 Te 0.00000000000000 0.46971567585924 0.87500000000000 127.600 > 30 61 Te 0.31686452964235 0.31686452964235 0.01245015739651 127.600 > 31 62 Te 0.31686452964235 0.31686452964235 0.51245015739651 127.600 > 31 63 Te 0.82961986834418 0.82961986834418 0.12500000000000 127.600 > 32 64 Te 0.82961986834418 0.82961986834418 0.62500000000000 127.600 > 32 65 Te 0.46971567585924 0.00000000000000 0.37500000000000 127.600 > 33 66 Te 0.46971567585924 0.00000000000000 0.87500000000000 127.600 > 33 67 Te 0.68313547035765 0.00000000000000 0.01245015739651 127.600 > 34 68 Te 0.68313547035765 0.00000000000000 0.51245015739651 127.600 > 34 69 Te 0.66666666666667 0.33333333333333 0.25000000000000 127.600 > 35 70 Te 0.66666666666667 0.33333333333333 0.75000000000000 127.600 > 35 71 Te 0.66666666666667 0.33333333333333 0.00000000000000 127.600 > 36 72 Te 0.66666666666667 0.33333333333333 0.50000000000000 127.600 > 36 73 Te 0.68313547035765 0.00000000000000 0.23754984260349 127.600 > 37 74 Te 0.68313547035765 0.00000000000000 0.73754984260349 127.600 > 37 75 Te 0.53028432414076 0.53028432414076 0.37500000000000 127.600 > 38 76 Te 0.53028432414076 0.53028432414076 0.87500000000000 127.600 > 38 77 Te 0.46971567585924 0.46971567585924 0.12500000000000 127.600 > 39 78 Te 0.46971567585924 0.46971567585924 0.62500000000000 127.600 > 39 79 Te 0.31686452964235 0.00000000000000 0.26245015739651 127.600 > 40 80 Te 0.31686452964235 0.00000000000000 0.76245015739651 127.600 > 40 81 Te 0.68313547035765 0.68313547035765 0.26245015739651 127.600 > 41 82 Te 0.68313547035765 0.68313547035765 0.76245015739651 127.600 > 41 83 Te 0.00000000000000 0.31686452964235 0.48754984260349 127.600 > 42 84 Te 0.00000000000000 0.31686452964235 0.98754984260349 127.600 > 42 85 Te 0.33333333333333 0.66666666666667 0.25000000000000 127.600 > 43 86 Te 0.33333333333333 0.66666666666667 0.75000000000000 127.600 > 43 87 Te 0.31686452964235 0.31686452964235 0.23754984260349 127.600 > 44 88 Te 0.31686452964235 0.31686452964235 0.73754984260349 127.600 > 44 89 Te 0.00000000000000 0.53028432414076 0.12500000000000 127.600 > 45 90 Te 0.00000000000000 0.53028432414076 0.62500000000000 127.600 > 45 91 Te 0.53028432414076 0.00000000000000 0.12500000000000 127.600 > 46 92 Te 0.53028432414076 0.00000000000000 0.62500000000000 127.600 > 46 93 Te 0.00000000000000 0.82961986834418 0.37500000000000 127.600 > 47 94 Te 0.00000000000000 0.82961986834418 0.87500000000000 127.600 > 47 95 Te 0.17038013165582 0.17038013165582 0.37500000000000 127.600 > 48 96 Te 0.17038013165582 0.17038013165582 0.87500000000000 127.600 > 48 ---------------------------------------------------------------------------- NAC parameters were read from "phonopy_mlp_eval_fc2_dataset.yaml.xz". --------------------------- Dielectric constant ---------------------------- 14.1818346 0.0000000 0.0000000 -0.0000000 14.1818346 0.0000000 0.0000000 0.0000000 21.5426976 -------------------------- Born effective charges -------------------------- 1 Ba 2.8834559 0.6396370 -0.0000000 -0.0209245 2.4577768 -0.0000000 0.0000000 0.0000000 2.5560510 2 Ba 2.2962862 0.3599271 -0.0000000 -0.3006344 3.0449465 -0.0000000 0.0000000 0.0000000 2.5560510 3 Ba 2.8834559 -0.6396370 -0.0000000 0.0209245 2.4577768 -0.0000000 0.0000000 0.0000000 2.5560510 4 Ba 2.8321069 -0.0087218 -0.0000000 -0.6692834 2.5091257 -0.0000000 0.0000000 0.0000000 2.5560510 5 Ba 2.8321069 0.0087218 -0.0000000 0.6692834 2.5091257 -0.0000000 0.0000000 0.0000000 2.5560510 6 Ba 2.8321069 0.0087218 -0.0000000 0.6692834 2.5091257 -0.0000000 0.0000000 0.0000000 2.5560510 7 Ba 2.2962862 -0.3599271 -0.0000000 0.3006344 3.0449465 -0.0000000 0.0000000 0.0000000 2.5560510 8 Ba 2.8834559 0.6396370 -0.0000000 -0.0209245 2.4577768 -0.0000000 0.0000000 0.0000000 2.5560510 9 Ba 2.8321069 -0.0087218 -0.0000000 -0.6692834 2.5091257 -0.0000000 0.0000000 0.0000000 2.5560510 10 Ba 2.2962862 -0.3599271 -0.0000000 0.3006344 3.0449465 -0.0000000 0.0000000 0.0000000 2.5560510 11 Ba 2.2962862 0.3599271 -0.0000000 -0.3006344 3.0449465 -0.0000000 0.0000000 0.0000000 2.5560510 12 Ba 2.8834559 -0.6396370 -0.0000000 0.0209245 2.4577768 -0.0000000 0.0000000 0.0000000 2.5560510 13 Na 2.0054572 0.0000000 -0.0000000 0.0000000 2.0054572 -0.0000000 0.0000000 0.0000000 2.3122299 14 Na 2.0054572 0.0000000 -0.0000000 0.0000000 2.0054572 -0.0000000 0.0000000 0.0000000 2.3122299 15 Cu 1.2876598 -0.0000000 -0.0000000 0.0000000 0.7744624 -0.0000000 0.0000000 0.0000000 0.8607491 16 Cu 0.9027617 0.2222210 -0.0000000 0.2222210 1.1593604 -0.0000000 0.0000000 0.0000000 0.8607491 17 Cu 0.9027617 -0.2222210 -0.0000000 -0.2222210 1.1593604 -0.0000000 0.0000000 0.0000000 0.8607491 18 Cu 1.2876598 -0.0000000 -0.0000000 0.0000000 0.7744624 -0.0000000 0.0000000 0.0000000 0.8607491 19 Cu 0.9027617 0.2222210 -0.0000000 0.2222210 1.1593604 -0.0000000 0.0000000 0.0000000 0.8607491 20 Cu 0.9027617 -0.2222210 -0.0000000 -0.2222210 1.1593604 -0.0000000 0.0000000 0.0000000 0.8607491 21 Te -2.3085497 0.0000000 -0.0000000 0.0000000 -1.4856710 -0.0000000 0.0000000 0.0000000 -5.0194380 22 Te -2.2805349 -0.0000000 -0.0000000 0.0000000 -2.2805349 -0.0000000 0.0000000 0.0000000 -2.8178634 23 Te -1.3965789 -0.9674372 -1.6562227 -0.9674372 -0.2794787 2.8686619 -2.4199260 4.1914348 1.5190388 24 Te -2.3085497 0.0000000 -0.0000000 0.0000000 -1.4856710 -0.0000000 0.0000000 0.0000000 -5.0194380 25 Te -1.3965789 0.9674372 1.6562227 0.9674372 -0.2794787 2.8686619 2.4199260 4.1914348 1.5190388 26 Te 0.2790715 -0.0000000 -3.3124454 -0.0000000 -1.9551290 -0.0000000 -4.8398520 0.0000000 1.5190388 27 Te -1.6913907 0.3563169 -0.0000000 0.3563169 -2.1028300 -0.0000000 0.0000000 0.0000000 -5.0194380 28 Te -1.3965789 -0.9674372 -1.6562227 -0.9674372 -0.2794787 2.8686619 -2.4199260 4.1914348 1.5190388 29 Te -1.3965789 -0.9674372 1.6562227 -0.9674372 -0.2794787 -2.8686619 2.4199260 -4.1914348 1.5190388 30 Te -1.6144868 0.5763713 -0.0000000 0.5763713 -2.2800231 -0.0000000 0.0000000 0.0000000 -2.8836582 31 Te -1.3965789 0.9674372 1.6562227 0.9674372 -0.2794787 2.8686619 2.4199260 4.1914348 1.5190388 32 Te -1.6913907 -0.3563169 -0.0000000 -0.3563169 -2.1028300 -0.0000000 0.0000000 0.0000000 -5.0194380 33 Te -2.6127913 0.0000000 -0.0000000 -0.0000000 -1.2817187 -0.0000000 0.0000000 0.0000000 -2.8836582 34 Te 0.2790715 -0.0000000 -3.3124454 -0.0000000 -1.9551290 -0.0000000 -4.8398520 0.0000000 1.5190388 35 Te -2.2805349 -0.0000000 -0.0000000 0.0000000 -2.2805349 -0.0000000 0.0000000 0.0000000 -2.8178634 36 Te -2.2805349 -0.0000000 -0.0000000 0.0000000 -2.2805349 -0.0000000 0.0000000 0.0000000 -2.8178634 37 Te 0.2790715 -0.0000000 3.3124454 -0.0000000 -1.9551290 -0.0000000 4.8398520 -0.0000000 1.5190388 38 Te -1.6144868 -0.5763713 -0.0000000 -0.5763713 -2.2800231 -0.0000000 0.0000000 0.0000000 -2.8836582 39 Te -1.6144868 -0.5763713 -0.0000000 -0.5763713 -2.2800231 -0.0000000 0.0000000 0.0000000 -2.8836582 40 Te 0.2790715 -0.0000000 3.3124454 -0.0000000 -1.9551290 -0.0000000 4.8398520 -0.0000000 1.5190388 41 Te -1.3965789 0.9674372 -1.6562227 0.9674372 -0.2794787 -2.8686619 -2.4199260 -4.1914348 1.5190388 42 Te -1.3965789 -0.9674372 1.6562227 -0.9674372 -0.2794787 -2.8686619 2.4199260 -4.1914348 1.5190388 43 Te -2.2805349 -0.0000000 -0.0000000 0.0000000 -2.2805349 -0.0000000 0.0000000 0.0000000 -2.8178634 44 Te -1.3965789 0.9674372 -1.6562227 0.9674372 -0.2794787 -2.8686619 -2.4199260 -4.1914348 1.5190388 45 Te -1.6144868 0.5763713 -0.0000000 0.5763713 -2.2800231 -0.0000000 0.0000000 0.0000000 -2.8836582 46 Te -2.6127913 0.0000000 -0.0000000 -0.0000000 -1.2817187 -0.0000000 0.0000000 0.0000000 -2.8836582 47 Te -1.6913907 0.3563169 -0.0000000 0.3563169 -2.1028300 -0.0000000 0.0000000 0.0000000 -5.0194380 48 Te -1.6913907 -0.3563169 -0.0000000 -0.3563169 -2.1028300 -0.0000000 0.0000000 0.0000000 -5.0194380 ---------------------------------------------------------------------------- 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: 288/288 Permutation basis: 20880/20880 Construct permutation basis matrix. Finding block diagonal structure in projector. Using scipy connected_components. Rank of projector: 978 Number of blocks in projector: 522 Finding block diagonal structure in projector. Using scipy connected_components. Number of blocks in projector (Sum rule): 3 --- Eigsh_solver_block: 1 / 3 --- Block_size: 509 Use submatrix version of eigh solver. (1) Block: 509 / 509 (2) Block: 250 / 509 (2) 236 eigenvectors found. (2) Block: 509 / 509 (2) 249 eigenvectors found. (2) Complementary block size: 24 (2) Compute compressed projector. (2) Use standard solver. (2) 10 eigenvectors found. (1) 495 eigenvectors found. (1) Complementary block size: 13 (1) Compute compressed projector. (1) Use standard solver. (1) 0 eigenvectors found. --- Eigsh_solver_block: 2 / 3 --- Block_size: 303 Use standard eigh solver. --- Eigsh_solver_block: 3 / 3 --- Block_size: 166 Use standard eigh solver. Tree of FC basis block matrices: - (978, 955), data: False |-- (166, 159), data: True |-- (303, 301), data: True |-- (509, 495), data: False |-- (509, 495), data: False |-- (509, 10), data: (509, 24) @ (24, 10) |-- (259, 249), data: True |-- (250, 236), data: True ----- Solver_atoms: 1 -- 96 / 96 Time (Solver_compr_matrix_reshape): 0.004 Solver_block: 100 / 240 - Time: 0.821 Solver_block: 200 / 240 - Time: 0.825 Solver_block: 240 / 240 - Time: 0.369 Solver: Calculate X.T @ X and X.T @ y (disp @ compr @ eigvecs).T @ (disp @ compr @ eigvecs): 2.032 --------------------------------- Symfc end -------------------------------- Max drift of force constants: 0.00000000 (xx) 0.00000000 (xx) Permutation basis: 288/288 Permutation basis: 20880/20880 Construct permutation basis matrix. Finding block diagonal structure in projector. Using scipy connected_components. Rank of projector: 978 Number of blocks in projector: 522 Finding block diagonal structure in projector. Using scipy connected_components. Number of blocks in projector (Sum rule): 3 --- Eigsh_solver_block: 1 / 3 --- Block_size: 509 Use submatrix version of eigh solver. (1) Block: 509 / 509 (2) Block: 250 / 509 (2) 236 eigenvectors found. (2) Block: 509 / 509 (2) 249 eigenvectors found. (2) Complementary block size: 24 (2) Compute compressed projector. (2) Use standard solver. (2) 10 eigenvectors found. (1) 495 eigenvectors found. (1) Complementary block size: 13 (1) Compute compressed projector. (1) Use standard solver. (1) 0 eigenvectors found. --- Eigsh_solver_block: 2 / 3 --- Block_size: 303 Use standard eigh solver. --- Eigsh_solver_block: 3 / 3 --- Block_size: 166 Use standard eigh solver. Tree of FC basis block matrices: - (978, 955), data: False |-- (166, 159), data: True |-- (303, 301), data: True |-- (509, 495), data: False |-- (509, 495), data: False |-- (509, 10), data: (509, 24) @ (24, 10) |-- (259, 249), data: True |-- (250, 236), data: True Max drift after symmetrization by symfc projector: 0.00000000 (xx) 0.00000000 (xx) Force constants are written into "force_constants.hdf5". ---------------------------------------------------------------------------- One of the following run modes may be specified for phonon calculations. - Mesh sampling (MESH, --mesh) - Q-points (QPOINTS, --qpoints) - Band structure (BAND, --band) - Animation (ANIME, --anime) - Modulation (MODULATION, --modulation) - Characters of Irreps (IRREPS, --irreps) - Create displacements (CREATE_DISPLACEMENTS, -d) ---------------------------------------------------------------------------- Summary of calculation was written in "phonopy.yaml". -------------------------[time 2026-01-08 18:29:30]------------------------- _ ___ _ __ __| | / _ \ '_ \ / _` | | __/ | | | (_| | \___|_| |_|\__,_| ---------------------------- ------ calculate fc3 ------- ---------------------------- _ _____ _ __ | |__ ___ _ __ ___|___ / _ __ _ _ | '_ \| '_ \ / _ \| '_ \ / _ \ |_ \| '_ \| | | | | |_) | | | | (_) | | | | (_) |__) | |_) | |_| | | .__/|_| |_|\___/|_| |_|\___/____/| .__/ \__, | |_| |_| |___/ 3.23.0 -------------------------[time 2026-01-08 18:29:31]------------------------- Compiled with OpenMP support (max 128 threads). Running in phono3py.load mode. Python version 3.14.2 Spglib version 2.6.1 ----------------------------- General settings ----------------------------- Run mode: force constants HDF5 data compression filter: gzip Crystal structure was read from "phono3py_mlp_eval_fc3_disp.yaml.xz". Supercell (dim): [1 1 2] Primitive matrix: [1. 0. 0.] [0. 1. 0.] [0. 0. 1.] Spacegroup: P6_3/mcm (193) ------------------------------ primitive cell ------------------------------ Lattice vectors: a 14.067128200219770 0.000000000000000 0.000000000000000 b -7.033564100109885 12.182490379682790 0.000000000000000 c 0.000000000000000 0.000000000000000 8.932276099999999 Atomic positions (fractional): 1 Ba 0.24250136048027 0.79174520935794 0.25000000000000 137.327 2 Ba 0.45075615112233 0.24250136048027 0.75000000000000 137.327 3 Ba 0.54924384887767 0.79174520935794 0.75000000000000 137.327 4 Ba 0.79174520935794 0.54924384887767 0.75000000000000 137.327 5 Ba 0.75749863951973 0.54924384887767 0.25000000000000 137.327 6 Ba 0.24250136048027 0.45075615112233 0.75000000000000 137.327 7 Ba 0.79174520935794 0.24250136048027 0.25000000000000 137.327 8 Ba 0.75749863951973 0.20825479064206 0.75000000000000 137.327 9 Ba 0.20825479064206 0.45075615112233 0.25000000000000 137.327 10 Ba 0.20825479064206 0.75749863951973 0.75000000000000 137.327 11 Ba 0.54924384887767 0.75749863951973 0.25000000000000 137.327 12 Ba 0.45075615112233 0.20825479064206 0.25000000000000 137.327 13 Na 0.00000000000000 0.00000000000000 0.50000000000000 22.990 14 Na 0.00000000000000 0.00000000000000 0.00000000000000 22.990 15 Cu 0.80712427548588 0.00000000000000 0.25000000000000 63.546 16 Cu 0.80712427548588 0.80712427548588 0.75000000000000 63.546 17 Cu 0.00000000000000 0.80712427548588 0.25000000000000 63.546 18 Cu 0.19287572451412 0.00000000000000 0.75000000000000 63.546 19 Cu 0.19287572451412 0.19287572451412 0.25000000000000 63.546 20 Cu 0.00000000000000 0.19287572451412 0.75000000000000 63.546 21 Te 0.17038013165582 0.00000000000000 0.25000000000000 127.600 22 Te 0.33333333333333 0.66666666666667 0.00000000000000 127.600 23 Te 0.00000000000000 0.31686452964235 0.52490031479302 127.600 24 Te 0.82961986834418 0.00000000000000 0.75000000000000 127.600 25 Te 0.68313547035765 0.68313547035765 0.97509968520698 127.600 26 Te 0.31686452964235 0.00000000000000 0.97509968520698 127.600 27 Te 0.00000000000000 0.17038013165582 0.25000000000000 127.600 28 Te 0.00000000000000 0.68313547035765 0.47509968520698 127.600 29 Te 0.00000000000000 0.68313547035765 0.02490031479302 127.600 30 Te 0.00000000000000 0.46971567585924 0.75000000000000 127.600 31 Te 0.31686452964235 0.31686452964235 0.02490031479302 127.600 32 Te 0.82961986834418 0.82961986834418 0.25000000000000 127.600 33 Te 0.46971567585924 0.00000000000000 0.75000000000000 127.600 34 Te 0.68313547035765 0.00000000000000 0.02490031479302 127.600 35 Te 0.66666666666667 0.33333333333333 0.50000000000000 127.600 36 Te 0.66666666666667 0.33333333333333 0.00000000000000 127.600 37 Te 0.68313547035765 0.00000000000000 0.47509968520698 127.600 38 Te 0.53028432414076 0.53028432414076 0.75000000000000 127.600 39 Te 0.46971567585924 0.46971567585924 0.25000000000000 127.600 40 Te 0.31686452964235 0.00000000000000 0.52490031479302 127.600 41 Te 0.68313547035765 0.68313547035765 0.52490031479302 127.600 42 Te 0.00000000000000 0.31686452964235 0.97509968520698 127.600 43 Te 0.33333333333333 0.66666666666667 0.50000000000000 127.600 44 Te 0.31686452964235 0.31686452964235 0.47509968520698 127.600 45 Te 0.00000000000000 0.53028432414076 0.25000000000000 127.600 46 Te 0.53028432414076 0.00000000000000 0.25000000000000 127.600 47 Te 0.00000000000000 0.82961986834418 0.75000000000000 127.600 48 Te 0.17038013165582 0.17038013165582 0.75000000000000 127.600 -------------------------------- supercell --------------------------------- Lattice vectors: a 14.067128200219770 0.000000000000000 0.000000000000000 b -7.033564100109885 12.182490379682790 0.000000000000000 c 0.000000000000000 0.000000000000000 17.864552199999999 Atomic positions (fractional): 1 Ba 0.24250136048027 0.79174520935794 0.12500000000000 137.327 > 1 2 Ba 0.24250136048027 0.79174520935794 0.62500000000000 137.327 > 1 3 Ba 0.45075615112233 0.24250136048027 0.37500000000000 137.327 > 3 4 Ba 0.45075615112233 0.24250136048027 0.87500000000000 137.327 > 3 5 Ba 0.54924384887767 0.79174520935794 0.37500000000000 137.327 > 5 6 Ba 0.54924384887767 0.79174520935794 0.87500000000000 137.327 > 5 7 Ba 0.79174520935794 0.54924384887767 0.37500000000000 137.327 > 7 8 Ba 0.79174520935794 0.54924384887767 0.87500000000000 137.327 > 7 9 Ba 0.75749863951973 0.54924384887767 0.12500000000000 137.327 > 9 10 Ba 0.75749863951973 0.54924384887767 0.62500000000000 137.327 > 9 11 Ba 0.24250136048027 0.45075615112233 0.37500000000000 137.327 > 11 12 Ba 0.24250136048027 0.45075615112233 0.87500000000000 137.327 > 11 13 Ba 0.79174520935794 0.24250136048027 0.12500000000000 137.327 > 13 14 Ba 0.79174520935794 0.24250136048027 0.62500000000000 137.327 > 13 15 Ba 0.75749863951973 0.20825479064206 0.37500000000000 137.327 > 15 16 Ba 0.75749863951973 0.20825479064206 0.87500000000000 137.327 > 15 17 Ba 0.20825479064206 0.45075615112233 0.12500000000000 137.327 > 17 18 Ba 0.20825479064206 0.45075615112233 0.62500000000000 137.327 > 17 19 Ba 0.20825479064206 0.75749863951973 0.37500000000000 137.327 > 19 20 Ba 0.20825479064206 0.75749863951973 0.87500000000000 137.327 > 19 21 Ba 0.54924384887767 0.75749863951973 0.12500000000000 137.327 > 21 22 Ba 0.54924384887767 0.75749863951973 0.62500000000000 137.327 > 21 23 Ba 0.45075615112233 0.20825479064206 0.12500000000000 137.327 > 23 24 Ba 0.45075615112233 0.20825479064206 0.62500000000000 137.327 > 23 25 Na 0.00000000000000 0.00000000000000 0.25000000000000 22.990 > 25 26 Na 0.00000000000000 0.00000000000000 0.75000000000000 22.990 > 25 27 Na 0.00000000000000 0.00000000000000 0.00000000000000 22.990 > 27 28 Na 0.00000000000000 0.00000000000000 0.50000000000000 22.990 > 27 29 Cu 0.80712427548588 0.00000000000000 0.12500000000000 63.546 > 29 30 Cu 0.80712427548588 0.00000000000000 0.62500000000000 63.546 > 29 31 Cu 0.80712427548588 0.80712427548588 0.37500000000000 63.546 > 31 32 Cu 0.80712427548588 0.80712427548588 0.87500000000000 63.546 > 31 33 Cu 0.00000000000000 0.80712427548588 0.12500000000000 63.546 > 33 34 Cu 0.00000000000000 0.80712427548588 0.62500000000000 63.546 > 33 35 Cu 0.19287572451412 0.00000000000000 0.37500000000000 63.546 > 35 36 Cu 0.19287572451412 0.00000000000000 0.87500000000000 63.546 > 35 37 Cu 0.19287572451412 0.19287572451412 0.12500000000000 63.546 > 37 38 Cu 0.19287572451412 0.19287572451412 0.62500000000000 63.546 > 37 39 Cu 0.00000000000000 0.19287572451412 0.37500000000000 63.546 > 39 40 Cu 0.00000000000000 0.19287572451412 0.87500000000000 63.546 > 39 41 Te 0.17038013165582 0.00000000000000 0.12500000000000 127.600 > 41 42 Te 0.17038013165582 0.00000000000000 0.62500000000000 127.600 > 41 43 Te 0.33333333333333 0.66666666666667 0.00000000000000 127.600 > 43 44 Te 0.33333333333333 0.66666666666667 0.50000000000000 127.600 > 43 45 Te 0.00000000000000 0.31686452964235 0.26245015739651 127.600 > 45 46 Te 0.00000000000000 0.31686452964235 0.76245015739651 127.600 > 45 47 Te 0.82961986834418 0.00000000000000 0.37500000000000 127.600 > 47 48 Te 0.82961986834418 0.00000000000000 0.87500000000000 127.600 > 47 49 Te 0.68313547035765 0.68313547035765 0.48754984260349 127.600 > 49 50 Te 0.68313547035765 0.68313547035765 0.98754984260349 127.600 > 49 51 Te 0.31686452964235 0.00000000000000 0.48754984260349 127.600 > 51 52 Te 0.31686452964235 0.00000000000000 0.98754984260349 127.600 > 51 53 Te 0.00000000000000 0.17038013165582 0.12500000000000 127.600 > 53 54 Te 0.00000000000000 0.17038013165582 0.62500000000000 127.600 > 53 55 Te 0.00000000000000 0.68313547035765 0.23754984260349 127.600 > 55 56 Te 0.00000000000000 0.68313547035765 0.73754984260349 127.600 > 55 57 Te 0.00000000000000 0.68313547035765 0.01245015739651 127.600 > 57 58 Te 0.00000000000000 0.68313547035765 0.51245015739651 127.600 > 57 59 Te 0.00000000000000 0.46971567585924 0.37500000000000 127.600 > 59 60 Te 0.00000000000000 0.46971567585924 0.87500000000000 127.600 > 59 61 Te 0.31686452964235 0.31686452964235 0.01245015739651 127.600 > 61 62 Te 0.31686452964235 0.31686452964235 0.51245015739651 127.600 > 61 63 Te 0.82961986834418 0.82961986834418 0.12500000000000 127.600 > 63 64 Te 0.82961986834418 0.82961986834418 0.62500000000000 127.600 > 63 65 Te 0.46971567585924 0.00000000000000 0.37500000000000 127.600 > 65 66 Te 0.46971567585924 0.00000000000000 0.87500000000000 127.600 > 65 67 Te 0.68313547035765 0.00000000000000 0.01245015739651 127.600 > 67 68 Te 0.68313547035765 0.00000000000000 0.51245015739651 127.600 > 67 69 Te 0.66666666666667 0.33333333333333 0.25000000000000 127.600 > 69 70 Te 0.66666666666667 0.33333333333333 0.75000000000000 127.600 > 69 71 Te 0.66666666666667 0.33333333333333 0.00000000000000 127.600 > 71 72 Te 0.66666666666667 0.33333333333333 0.50000000000000 127.600 > 71 73 Te 0.68313547035765 0.00000000000000 0.23754984260349 127.600 > 73 74 Te 0.68313547035765 0.00000000000000 0.73754984260349 127.600 > 73 75 Te 0.53028432414076 0.53028432414076 0.37500000000000 127.600 > 75 76 Te 0.53028432414076 0.53028432414076 0.87500000000000 127.600 > 75 77 Te 0.46971567585924 0.46971567585924 0.12500000000000 127.600 > 77 78 Te 0.46971567585924 0.46971567585924 0.62500000000000 127.600 > 77 79 Te 0.31686452964235 0.00000000000000 0.26245015739651 127.600 > 79 80 Te 0.31686452964235 0.00000000000000 0.76245015739651 127.600 > 79 81 Te 0.68313547035765 0.68313547035765 0.26245015739651 127.600 > 81 82 Te 0.68313547035765 0.68313547035765 0.76245015739651 127.600 > 81 83 Te 0.00000000000000 0.31686452964235 0.48754984260349 127.600 > 83 84 Te 0.00000000000000 0.31686452964235 0.98754984260349 127.600 > 83 85 Te 0.33333333333333 0.66666666666667 0.25000000000000 127.600 > 85 86 Te 0.33333333333333 0.66666666666667 0.75000000000000 127.600 > 85 87 Te 0.31686452964235 0.31686452964235 0.23754984260349 127.600 > 87 88 Te 0.31686452964235 0.31686452964235 0.73754984260349 127.600 > 87 89 Te 0.00000000000000 0.53028432414076 0.12500000000000 127.600 > 89 90 Te 0.00000000000000 0.53028432414076 0.62500000000000 127.600 > 89 91 Te 0.53028432414076 0.00000000000000 0.12500000000000 127.600 > 91 92 Te 0.53028432414076 0.00000000000000 0.62500000000000 127.600 > 91 93 Te 0.00000000000000 0.82961986834418 0.37500000000000 127.600 > 93 94 Te 0.00000000000000 0.82961986834418 0.87500000000000 127.600 > 93 95 Te 0.17038013165582 0.17038013165582 0.37500000000000 127.600 > 95 96 Te 0.17038013165582 0.17038013165582 0.87500000000000 127.600 > 95 ---------------------------------------------------------------------------- NAC parameters were read from "phono3py_mlp_eval_fc3_disp.yaml.xz". --------------------------- Dielectric constant ---------------------------- 14.1818346 0.0000000 0.0000000 -0.0000000 14.1818346 0.0000000 0.0000000 0.0000000 21.5426976 -------------------------- Born effective charges -------------------------- 1 Ba 2.8834559 0.6396370 -0.0000000 -0.0209245 2.4577768 -0.0000000 0.0000000 0.0000000 2.5560510 2 Ba 2.2962862 0.3599271 -0.0000000 -0.3006344 3.0449465 -0.0000000 0.0000000 0.0000000 2.5560510 3 Ba 2.8834559 -0.6396370 -0.0000000 0.0209245 2.4577768 -0.0000000 0.0000000 0.0000000 2.5560510 4 Ba 2.8321069 -0.0087218 -0.0000000 -0.6692834 2.5091257 -0.0000000 0.0000000 0.0000000 2.5560510 5 Ba 2.8321069 0.0087218 -0.0000000 0.6692834 2.5091257 -0.0000000 0.0000000 0.0000000 2.5560510 6 Ba 2.8321069 0.0087218 -0.0000000 0.6692834 2.5091257 -0.0000000 0.0000000 0.0000000 2.5560510 7 Ba 2.2962862 -0.3599271 -0.0000000 0.3006344 3.0449465 -0.0000000 0.0000000 0.0000000 2.5560510 8 Ba 2.8834559 0.6396370 -0.0000000 -0.0209245 2.4577768 -0.0000000 0.0000000 0.0000000 2.5560510 9 Ba 2.8321069 -0.0087218 -0.0000000 -0.6692834 2.5091257 -0.0000000 0.0000000 0.0000000 2.5560510 10 Ba 2.2962862 -0.3599271 -0.0000000 0.3006344 3.0449465 -0.0000000 0.0000000 0.0000000 2.5560510 11 Ba 2.2962862 0.3599271 -0.0000000 -0.3006344 3.0449465 -0.0000000 0.0000000 0.0000000 2.5560510 12 Ba 2.8834559 -0.6396370 -0.0000000 0.0209245 2.4577768 -0.0000000 0.0000000 0.0000000 2.5560510 13 Na 2.0054572 0.0000000 -0.0000000 0.0000000 2.0054572 -0.0000000 0.0000000 0.0000000 2.3122299 14 Na 2.0054572 0.0000000 -0.0000000 0.0000000 2.0054572 -0.0000000 0.0000000 0.0000000 2.3122299 15 Cu 1.2876598 -0.0000000 -0.0000000 0.0000000 0.7744624 -0.0000000 0.0000000 0.0000000 0.8607491 16 Cu 0.9027617 0.2222210 -0.0000000 0.2222210 1.1593604 -0.0000000 0.0000000 0.0000000 0.8607491 17 Cu 0.9027617 -0.2222210 -0.0000000 -0.2222210 1.1593604 -0.0000000 0.0000000 0.0000000 0.8607491 18 Cu 1.2876598 -0.0000000 -0.0000000 0.0000000 0.7744624 -0.0000000 0.0000000 0.0000000 0.8607491 19 Cu 0.9027617 0.2222210 -0.0000000 0.2222210 1.1593604 -0.0000000 0.0000000 0.0000000 0.8607491 20 Cu 0.9027617 -0.2222210 -0.0000000 -0.2222210 1.1593604 -0.0000000 0.0000000 0.0000000 0.8607491 21 Te -2.3085497 0.0000000 -0.0000000 0.0000000 -1.4856710 -0.0000000 0.0000000 0.0000000 -5.0194380 22 Te -2.2805349 -0.0000000 -0.0000000 0.0000000 -2.2805349 -0.0000000 0.0000000 0.0000000 -2.8178634 23 Te -1.3965789 -0.9674372 -1.6562227 -0.9674372 -0.2794787 2.8686619 -2.4199260 4.1914348 1.5190388 24 Te -2.3085497 0.0000000 -0.0000000 0.0000000 -1.4856710 -0.0000000 0.0000000 0.0000000 -5.0194380 25 Te -1.3965789 0.9674372 1.6562227 0.9674372 -0.2794787 2.8686619 2.4199260 4.1914348 1.5190388 26 Te 0.2790715 -0.0000000 -3.3124454 -0.0000000 -1.9551290 -0.0000000 -4.8398520 0.0000000 1.5190388 27 Te -1.6913907 0.3563169 -0.0000000 0.3563169 -2.1028300 -0.0000000 0.0000000 0.0000000 -5.0194380 28 Te -1.3965789 -0.9674372 -1.6562227 -0.9674372 -0.2794787 2.8686619 -2.4199260 4.1914348 1.5190388 29 Te -1.3965789 -0.9674372 1.6562227 -0.9674372 -0.2794787 -2.8686619 2.4199260 -4.1914348 1.5190388 30 Te -1.6144868 0.5763713 -0.0000000 0.5763713 -2.2800231 -0.0000000 0.0000000 0.0000000 -2.8836582 31 Te -1.3965789 0.9674372 1.6562227 0.9674372 -0.2794787 2.8686619 2.4199260 4.1914348 1.5190388 32 Te -1.6913907 -0.3563169 -0.0000000 -0.3563169 -2.1028300 -0.0000000 0.0000000 0.0000000 -5.0194380 33 Te -2.6127913 0.0000000 -0.0000000 -0.0000000 -1.2817187 -0.0000000 0.0000000 0.0000000 -2.8836582 34 Te 0.2790715 -0.0000000 -3.3124454 -0.0000000 -1.9551290 -0.0000000 -4.8398520 0.0000000 1.5190388 35 Te -2.2805349 -0.0000000 -0.0000000 0.0000000 -2.2805349 -0.0000000 0.0000000 0.0000000 -2.8178634 36 Te -2.2805349 -0.0000000 -0.0000000 0.0000000 -2.2805349 -0.0000000 0.0000000 0.0000000 -2.8178634 37 Te 0.2790715 -0.0000000 3.3124454 -0.0000000 -1.9551290 -0.0000000 4.8398520 -0.0000000 1.5190388 38 Te -1.6144868 -0.5763713 -0.0000000 -0.5763713 -2.2800231 -0.0000000 0.0000000 0.0000000 -2.8836582 39 Te -1.6144868 -0.5763713 -0.0000000 -0.5763713 -2.2800231 -0.0000000 0.0000000 0.0000000 -2.8836582 40 Te 0.2790715 -0.0000000 3.3124454 -0.0000000 -1.9551290 -0.0000000 4.8398520 -0.0000000 1.5190388 41 Te -1.3965789 0.9674372 -1.6562227 0.9674372 -0.2794787 -2.8686619 -2.4199260 -4.1914348 1.5190388 42 Te -1.3965789 -0.9674372 1.6562227 -0.9674372 -0.2794787 -2.8686619 2.4199260 -4.1914348 1.5190388 43 Te -2.2805349 -0.0000000 -0.0000000 0.0000000 -2.2805349 -0.0000000 0.0000000 0.0000000 -2.8178634 44 Te -1.3965789 0.9674372 -1.6562227 0.9674372 -0.2794787 -2.8686619 -2.4199260 -4.1914348 1.5190388 45 Te -1.6144868 0.5763713 -0.0000000 0.5763713 -2.2800231 -0.0000000 0.0000000 0.0000000 -2.8836582 46 Te -2.6127913 0.0000000 -0.0000000 -0.0000000 -1.2817187 -0.0000000 0.0000000 0.0000000 -2.8836582 47 Te -1.6913907 0.3563169 -0.0000000 0.3563169 -2.1028300 -0.0000000 0.0000000 0.0000000 -5.0194380 48 Te -1.6913907 -0.3563169 -0.0000000 -0.3563169 -2.1028300 -0.0000000 0.0000000 0.0000000 -5.0194380 ---------------------------------------------------------------------------- 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] [-0.0050 0.0087 0.0000] [ 0.0050 -0.0087 0.0000] [ 0.0000 0.0000 0.0100] [ 0.0000 0.0000 -0.0100] Computing fc3[ 25, x, x ] using numpy.linalg.pinv. Displacements (in Angstrom): [ 0.0100 0.0000 0.0000] [-0.0100 0.0000 0.0000] [ 0.0000 0.0000 0.0100] [ 0.0000 0.0000 -0.0100] Computing fc3[ 29, x, x ] using numpy.linalg.pinv. Displacements (in Angstrom): [-0.0050 0.0087 0.0000] [ 0.0050 -0.0087 0.0000] [ 0.0000 0.0000 0.0100] [ 0.0000 0.0000 -0.0100] Computing fc3[ 41, x, x ] using numpy.linalg.pinv. Displacements (in Angstrom): [-0.0050 0.0087 0.0000] [ 0.0050 -0.0087 0.0000] [ 0.0000 0.0000 0.0100] [ 0.0000 0.0000 -0.0100] Computing fc3[ 43, x, x ] using numpy.linalg.pinv. Displacements (in Angstrom): [ 0.0100 0.0000 0.0000] [-0.0100 0.0000 0.0000] [ 0.0000 0.0000 0.0100] [ 0.0000 0.0000 -0.0100] Computing fc3[ 45, x, x ] using numpy.linalg.pinv. Displacements (in Angstrom): [ 0.0100 0.0000 0.0000] [-0.0100 0.0000 0.0000] [ 0.0000 0.0000 0.0100] [ 0.0000 0.0000 -0.0100] Computing fc3[ 59, x, x ] using numpy.linalg.pinv. Displacements (in Angstrom): [ 0.0100 0.0000 0.0000] [-0.0100 0.0000 0.0000] [ 0.0000 0.0000 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: -0.00000001 (xxx) -0.00000001 (xxx) -0.00000001 (xxx) fc3 was written into "fc3.hdf5". Max drift of fc2: 0.00000000 (xy) 0.00000000 (xy) 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 18:29:48]------------------------- _ ___ _ __ __| | / _ \ '_ \ / _` | | __/ | | | (_| | \___|_| |_|\__,_| ---------------------------- ------ calculate LTC ------- ---------------------------- _ _____ _ __ | |__ ___ _ __ ___|___ / _ __ _ _ | '_ \| '_ \ / _ \| '_ \ / _ \ |_ \| '_ \| | | | | |_) | | | | (_) | | | | (_) |__) | |_) | |_| | | .__/|_| |_|\___/|_| |_|\___/____/| .__/ \__, | |_| |_| |___/ 3.23.0 -------------------------[time 2026-01-08 18:29:48]------------------------- Compiled with OpenMP support (max 128 threads). Running in phono3py.load mode. Python version 3.14.2 Spglib version 2.6.1 ----------------------------- General settings ----------------------------- Run mode: conductivity-RTA HDF5 data compression filter: gzip Crystal structure was read from "phono3py.yaml". Supercell (dim): [1 1 2] Primitive matrix: [1. 0. 0.] [0. 1. 0.] [0. 0. 1.] Spacegroup: P6_3/mcm (193) ------------------------------ primitive cell ------------------------------ Lattice vectors: a 14.067128200219770 0.000000000000000 0.000000000000000 b -7.033564100109885 12.182490379682790 0.000000000000000 c 0.000000000000000 0.000000000000000 8.932276099999999 Atomic positions (fractional): 1 Ba 0.24250136048027 0.79174520935794 0.25000000000000 137.327 2 Ba 0.45075615112233 0.24250136048027 0.75000000000000 137.327 3 Ba 0.54924384887767 0.79174520935794 0.75000000000000 137.327 4 Ba 0.79174520935794 0.54924384887767 0.75000000000000 137.327 5 Ba 0.75749863951973 0.54924384887767 0.25000000000000 137.327 6 Ba 0.24250136048027 0.45075615112233 0.75000000000000 137.327 7 Ba 0.79174520935794 0.24250136048027 0.25000000000000 137.327 8 Ba 0.75749863951973 0.20825479064206 0.75000000000000 137.327 9 Ba 0.20825479064206 0.45075615112233 0.25000000000000 137.327 10 Ba 0.20825479064206 0.75749863951973 0.75000000000000 137.327 11 Ba 0.54924384887767 0.75749863951973 0.25000000000000 137.327 12 Ba 0.45075615112233 0.20825479064206 0.25000000000000 137.327 13 Na 0.00000000000000 0.00000000000000 0.50000000000000 22.990 14 Na 0.00000000000000 0.00000000000000 0.00000000000000 22.990 15 Cu 0.80712427548588 0.00000000000000 0.25000000000000 63.546 16 Cu 0.80712427548588 0.80712427548588 0.75000000000000 63.546 17 Cu 0.00000000000000 0.80712427548588 0.25000000000000 63.546 18 Cu 0.19287572451412 0.00000000000000 0.75000000000000 63.546 19 Cu 0.19287572451412 0.19287572451412 0.25000000000000 63.546 20 Cu 0.00000000000000 0.19287572451412 0.75000000000000 63.546 21 Te 0.17038013165582 0.00000000000000 0.25000000000000 127.600 22 Te 0.33333333333333 0.66666666666667 0.00000000000000 127.600 23 Te 0.00000000000000 0.31686452964235 0.52490031479302 127.600 24 Te 0.82961986834418 0.00000000000000 0.75000000000000 127.600 25 Te 0.68313547035765 0.68313547035765 0.97509968520698 127.600 26 Te 0.31686452964235 0.00000000000000 0.97509968520698 127.600 27 Te 0.00000000000000 0.17038013165582 0.25000000000000 127.600 28 Te 0.00000000000000 0.68313547035765 0.47509968520698 127.600 29 Te 0.00000000000000 0.68313547035765 0.02490031479302 127.600 30 Te 0.00000000000000 0.46971567585924 0.75000000000000 127.600 31 Te 0.31686452964235 0.31686452964235 0.02490031479302 127.600 32 Te 0.82961986834418 0.82961986834418 0.25000000000000 127.600 33 Te 0.46971567585924 0.00000000000000 0.75000000000000 127.600 34 Te 0.68313547035765 0.00000000000000 0.02490031479302 127.600 35 Te 0.66666666666667 0.33333333333333 0.50000000000000 127.600 36 Te 0.66666666666667 0.33333333333333 0.00000000000000 127.600 37 Te 0.68313547035765 0.00000000000000 0.47509968520698 127.600 38 Te 0.53028432414076 0.53028432414076 0.75000000000000 127.600 39 Te 0.46971567585924 0.46971567585924 0.25000000000000 127.600 40 Te 0.31686452964235 0.00000000000000 0.52490031479302 127.600 41 Te 0.68313547035765 0.68313547035765 0.52490031479302 127.600 42 Te 0.00000000000000 0.31686452964235 0.97509968520698 127.600 43 Te 0.33333333333333 0.66666666666667 0.50000000000000 127.600 44 Te 0.31686452964235 0.31686452964235 0.47509968520698 127.600 45 Te 0.00000000000000 0.53028432414076 0.25000000000000 127.600 46 Te 0.53028432414076 0.00000000000000 0.25000000000000 127.600 47 Te 0.00000000000000 0.82961986834418 0.75000000000000 127.600 48 Te 0.17038013165582 0.17038013165582 0.75000000000000 127.600 -------------------------------- supercell --------------------------------- Lattice vectors: a 14.067128200219770 0.000000000000000 0.000000000000000 b -7.033564100109885 12.182490379682790 0.000000000000000 c 0.000000000000000 0.000000000000000 17.864552199999999 Atomic positions (fractional): 1 Ba 0.24250136048027 0.79174520935794 0.12500000000000 137.327 > 1 2 Ba 0.24250136048027 0.79174520935794 0.62500000000000 137.327 > 1 3 Ba 0.45075615112233 0.24250136048027 0.37500000000000 137.327 > 3 4 Ba 0.45075615112233 0.24250136048027 0.87500000000000 137.327 > 3 5 Ba 0.54924384887767 0.79174520935794 0.37500000000000 137.327 > 5 6 Ba 0.54924384887767 0.79174520935794 0.87500000000000 137.327 > 5 7 Ba 0.79174520935794 0.54924384887767 0.37500000000000 137.327 > 7 8 Ba 0.79174520935794 0.54924384887767 0.87500000000000 137.327 > 7 9 Ba 0.75749863951973 0.54924384887767 0.12500000000000 137.327 > 9 10 Ba 0.75749863951973 0.54924384887767 0.62500000000000 137.327 > 9 11 Ba 0.24250136048027 0.45075615112233 0.37500000000000 137.327 > 11 12 Ba 0.24250136048027 0.45075615112233 0.87500000000000 137.327 > 11 13 Ba 0.79174520935794 0.24250136048027 0.12500000000000 137.327 > 13 14 Ba 0.79174520935794 0.24250136048027 0.62500000000000 137.327 > 13 15 Ba 0.75749863951973 0.20825479064206 0.37500000000000 137.327 > 15 16 Ba 0.75749863951973 0.20825479064206 0.87500000000000 137.327 > 15 17 Ba 0.20825479064206 0.45075615112233 0.12500000000000 137.327 > 17 18 Ba 0.20825479064206 0.45075615112233 0.62500000000000 137.327 > 17 19 Ba 0.20825479064206 0.75749863951973 0.37500000000000 137.327 > 19 20 Ba 0.20825479064206 0.75749863951973 0.87500000000000 137.327 > 19 21 Ba 0.54924384887767 0.75749863951973 0.12500000000000 137.327 > 21 22 Ba 0.54924384887767 0.75749863951973 0.62500000000000 137.327 > 21 23 Ba 0.45075615112233 0.20825479064206 0.12500000000000 137.327 > 23 24 Ba 0.45075615112233 0.20825479064206 0.62500000000000 137.327 > 23 25 Na 0.00000000000000 0.00000000000000 0.25000000000000 22.990 > 25 26 Na 0.00000000000000 0.00000000000000 0.75000000000000 22.990 > 25 27 Na 0.00000000000000 0.00000000000000 0.00000000000000 22.990 > 27 28 Na 0.00000000000000 0.00000000000000 0.50000000000000 22.990 > 27 29 Cu 0.80712427548588 0.00000000000000 0.12500000000000 63.546 > 29 30 Cu 0.80712427548588 0.00000000000000 0.62500000000000 63.546 > 29 31 Cu 0.80712427548588 0.80712427548588 0.37500000000000 63.546 > 31 32 Cu 0.80712427548588 0.80712427548588 0.87500000000000 63.546 > 31 33 Cu 0.00000000000000 0.80712427548588 0.12500000000000 63.546 > 33 34 Cu 0.00000000000000 0.80712427548588 0.62500000000000 63.546 > 33 35 Cu 0.19287572451412 0.00000000000000 0.37500000000000 63.546 > 35 36 Cu 0.19287572451412 0.00000000000000 0.87500000000000 63.546 > 35 37 Cu 0.19287572451412 0.19287572451412 0.12500000000000 63.546 > 37 38 Cu 0.19287572451412 0.19287572451412 0.62500000000000 63.546 > 37 39 Cu 0.00000000000000 0.19287572451412 0.37500000000000 63.546 > 39 40 Cu 0.00000000000000 0.19287572451412 0.87500000000000 63.546 > 39 41 Te 0.17038013165582 0.00000000000000 0.12500000000000 127.600 > 41 42 Te 0.17038013165582 0.00000000000000 0.62500000000000 127.600 > 41 43 Te 0.33333333333333 0.66666666666667 0.00000000000000 127.600 > 43 44 Te 0.33333333333333 0.66666666666667 0.50000000000000 127.600 > 43 45 Te 0.00000000000000 0.31686452964235 0.26245015739651 127.600 > 45 46 Te 0.00000000000000 0.31686452964235 0.76245015739651 127.600 > 45 47 Te 0.82961986834418 0.00000000000000 0.37500000000000 127.600 > 47 48 Te 0.82961986834418 0.00000000000000 0.87500000000000 127.600 > 47 49 Te 0.68313547035765 0.68313547035765 0.48754984260349 127.600 > 49 50 Te 0.68313547035765 0.68313547035765 0.98754984260349 127.600 > 49 51 Te 0.31686452964235 0.00000000000000 0.48754984260349 127.600 > 51 52 Te 0.31686452964235 0.00000000000000 0.98754984260349 127.600 > 51 53 Te 0.00000000000000 0.17038013165582 0.12500000000000 127.600 > 53 54 Te 0.00000000000000 0.17038013165582 0.62500000000000 127.600 > 53 55 Te 0.00000000000000 0.68313547035765 0.23754984260349 127.600 > 55 56 Te 0.00000000000000 0.68313547035765 0.73754984260349 127.600 > 55 57 Te 0.00000000000000 0.68313547035765 0.01245015739651 127.600 > 57 58 Te 0.00000000000000 0.68313547035765 0.51245015739651 127.600 > 57 59 Te 0.00000000000000 0.46971567585924 0.37500000000000 127.600 > 59 60 Te 0.00000000000000 0.46971567585924 0.87500000000000 127.600 > 59 61 Te 0.31686452964235 0.31686452964235 0.01245015739651 127.600 > 61 62 Te 0.31686452964235 0.31686452964235 0.51245015739651 127.600 > 61 63 Te 0.82961986834418 0.82961986834418 0.12500000000000 127.600 > 63 64 Te 0.82961986834418 0.82961986834418 0.62500000000000 127.600 > 63 65 Te 0.46971567585924 0.00000000000000 0.37500000000000 127.600 > 65 66 Te 0.46971567585924 0.00000000000000 0.87500000000000 127.600 > 65 67 Te 0.68313547035765 0.00000000000000 0.01245015739651 127.600 > 67 68 Te 0.68313547035765 0.00000000000000 0.51245015739651 127.600 > 67 69 Te 0.66666666666667 0.33333333333333 0.25000000000000 127.600 > 69 70 Te 0.66666666666667 0.33333333333333 0.75000000000000 127.600 > 69 71 Te 0.66666666666667 0.33333333333333 0.00000000000000 127.600 > 71 72 Te 0.66666666666667 0.33333333333333 0.50000000000000 127.600 > 71 73 Te 0.68313547035765 0.00000000000000 0.23754984260349 127.600 > 73 74 Te 0.68313547035765 0.00000000000000 0.73754984260349 127.600 > 73 75 Te 0.53028432414076 0.53028432414076 0.37500000000000 127.600 > 75 76 Te 0.53028432414076 0.53028432414076 0.87500000000000 127.600 > 75 77 Te 0.46971567585924 0.46971567585924 0.12500000000000 127.600 > 77 78 Te 0.46971567585924 0.46971567585924 0.62500000000000 127.600 > 77 79 Te 0.31686452964235 0.00000000000000 0.26245015739651 127.600 > 79 80 Te 0.31686452964235 0.00000000000000 0.76245015739651 127.600 > 79 81 Te 0.68313547035765 0.68313547035765 0.26245015739651 127.600 > 81 82 Te 0.68313547035765 0.68313547035765 0.76245015739651 127.600 > 81 83 Te 0.00000000000000 0.31686452964235 0.48754984260349 127.600 > 83 84 Te 0.00000000000000 0.31686452964235 0.98754984260349 127.600 > 83 85 Te 0.33333333333333 0.66666666666667 0.25000000000000 127.600 > 85 86 Te 0.33333333333333 0.66666666666667 0.75000000000000 127.600 > 85 87 Te 0.31686452964235 0.31686452964235 0.23754984260349 127.600 > 87 88 Te 0.31686452964235 0.31686452964235 0.73754984260349 127.600 > 87 89 Te 0.00000000000000 0.53028432414076 0.12500000000000 127.600 > 89 90 Te 0.00000000000000 0.53028432414076 0.62500000000000 127.600 > 89 91 Te 0.53028432414076 0.00000000000000 0.12500000000000 127.600 > 91 92 Te 0.53028432414076 0.00000000000000 0.62500000000000 127.600 > 91 93 Te 0.00000000000000 0.82961986834418 0.37500000000000 127.600 > 93 94 Te 0.00000000000000 0.82961986834418 0.87500000000000 127.600 > 93 95 Te 0.17038013165582 0.17038013165582 0.37500000000000 127.600 > 95 96 Te 0.17038013165582 0.17038013165582 0.87500000000000 127.600 > 95 ---------------------------------------------------------------------------- NAC parameters were read from "phono3py.yaml". --------------------------- Dielectric constant ---------------------------- 14.1818346 0.0000000 0.0000000 -0.0000000 14.1818346 0.0000000 0.0000000 0.0000000 21.5426976 -------------------------- Born effective charges -------------------------- 1 Ba 2.8834559 0.6396370 -0.0000000 -0.0209245 2.4577768 -0.0000000 0.0000000 0.0000000 2.5560510 2 Ba 2.2962862 0.3599271 -0.0000000 -0.3006344 3.0449465 -0.0000000 0.0000000 0.0000000 2.5560510 3 Ba 2.8834559 -0.6396370 -0.0000000 0.0209245 2.4577768 -0.0000000 0.0000000 0.0000000 2.5560510 4 Ba 2.8321069 -0.0087218 -0.0000000 -0.6692834 2.5091257 -0.0000000 0.0000000 0.0000000 2.5560510 5 Ba 2.8321069 0.0087218 -0.0000000 0.6692834 2.5091257 -0.0000000 0.0000000 0.0000000 2.5560510 6 Ba 2.8321069 0.0087218 -0.0000000 0.6692834 2.5091257 -0.0000000 0.0000000 0.0000000 2.5560510 7 Ba 2.2962862 -0.3599271 -0.0000000 0.3006344 3.0449465 -0.0000000 0.0000000 0.0000000 2.5560510 8 Ba 2.8834559 0.6396370 -0.0000000 -0.0209245 2.4577768 -0.0000000 0.0000000 0.0000000 2.5560510 9 Ba 2.8321069 -0.0087218 -0.0000000 -0.6692834 2.5091257 -0.0000000 0.0000000 0.0000000 2.5560510 10 Ba 2.2962862 -0.3599271 -0.0000000 0.3006344 3.0449465 -0.0000000 0.0000000 0.0000000 2.5560510 11 Ba 2.2962862 0.3599271 -0.0000000 -0.3006344 3.0449465 -0.0000000 0.0000000 0.0000000 2.5560510 12 Ba 2.8834559 -0.6396370 -0.0000000 0.0209245 2.4577768 -0.0000000 0.0000000 0.0000000 2.5560510 13 Na 2.0054572 0.0000000 -0.0000000 0.0000000 2.0054572 -0.0000000 0.0000000 0.0000000 2.3122299 14 Na 2.0054572 0.0000000 -0.0000000 0.0000000 2.0054572 -0.0000000 0.0000000 0.0000000 2.3122299 15 Cu 1.2876598 -0.0000000 -0.0000000 0.0000000 0.7744624 -0.0000000 0.0000000 0.0000000 0.8607491 16 Cu 0.9027617 0.2222210 -0.0000000 0.2222210 1.1593604 -0.0000000 0.0000000 0.0000000 0.8607491 17 Cu 0.9027617 -0.2222210 -0.0000000 -0.2222210 1.1593604 -0.0000000 0.0000000 0.0000000 0.8607491 18 Cu 1.2876598 -0.0000000 -0.0000000 0.0000000 0.7744624 -0.0000000 0.0000000 0.0000000 0.8607491 19 Cu 0.9027617 0.2222210 -0.0000000 0.2222210 1.1593604 -0.0000000 0.0000000 0.0000000 0.8607491 20 Cu 0.9027617 -0.2222210 -0.0000000 -0.2222210 1.1593604 -0.0000000 0.0000000 0.0000000 0.8607491 21 Te -2.3085497 0.0000000 -0.0000000 0.0000000 -1.4856710 -0.0000000 0.0000000 0.0000000 -5.0194380 22 Te -2.2805349 -0.0000000 -0.0000000 0.0000000 -2.2805349 -0.0000000 0.0000000 0.0000000 -2.8178634 23 Te -1.3965789 -0.9674372 -1.6562227 -0.9674372 -0.2794787 2.8686619 -2.4199260 4.1914348 1.5190388 24 Te -2.3085497 0.0000000 -0.0000000 0.0000000 -1.4856710 -0.0000000 0.0000000 0.0000000 -5.0194380 25 Te -1.3965789 0.9674372 1.6562227 0.9674372 -0.2794787 2.8686619 2.4199260 4.1914348 1.5190388 26 Te 0.2790715 -0.0000000 -3.3124454 -0.0000000 -1.9551290 -0.0000000 -4.8398520 0.0000000 1.5190388 27 Te -1.6913907 0.3563169 -0.0000000 0.3563169 -2.1028300 -0.0000000 0.0000000 0.0000000 -5.0194380 28 Te -1.3965789 -0.9674372 -1.6562227 -0.9674372 -0.2794787 2.8686619 -2.4199260 4.1914348 1.5190388 29 Te -1.3965789 -0.9674372 1.6562227 -0.9674372 -0.2794787 -2.8686619 2.4199260 -4.1914348 1.5190388 30 Te -1.6144868 0.5763713 -0.0000000 0.5763713 -2.2800231 -0.0000000 0.0000000 0.0000000 -2.8836582 31 Te -1.3965789 0.9674372 1.6562227 0.9674372 -0.2794787 2.8686619 2.4199260 4.1914348 1.5190388 32 Te -1.6913907 -0.3563169 -0.0000000 -0.3563169 -2.1028300 -0.0000000 0.0000000 0.0000000 -5.0194380 33 Te -2.6127913 0.0000000 -0.0000000 -0.0000000 -1.2817187 -0.0000000 0.0000000 0.0000000 -2.8836582 34 Te 0.2790715 -0.0000000 -3.3124454 -0.0000000 -1.9551290 -0.0000000 -4.8398520 0.0000000 1.5190388 35 Te -2.2805349 -0.0000000 -0.0000000 0.0000000 -2.2805349 -0.0000000 0.0000000 0.0000000 -2.8178634 36 Te -2.2805349 -0.0000000 -0.0000000 0.0000000 -2.2805349 -0.0000000 0.0000000 0.0000000 -2.8178634 37 Te 0.2790715 -0.0000000 3.3124454 -0.0000000 -1.9551290 -0.0000000 4.8398520 -0.0000000 1.5190388 38 Te -1.6144868 -0.5763713 -0.0000000 -0.5763713 -2.2800231 -0.0000000 0.0000000 0.0000000 -2.8836582 39 Te -1.6144868 -0.5763713 -0.0000000 -0.5763713 -2.2800231 -0.0000000 0.0000000 0.0000000 -2.8836582 40 Te 0.2790715 -0.0000000 3.3124454 -0.0000000 -1.9551290 -0.0000000 4.8398520 -0.0000000 1.5190388 41 Te -1.3965789 0.9674372 -1.6562227 0.9674372 -0.2794787 -2.8686619 -2.4199260 -4.1914348 1.5190388 42 Te -1.3965789 -0.9674372 1.6562227 -0.9674372 -0.2794787 -2.8686619 2.4199260 -4.1914348 1.5190388 43 Te -2.2805349 -0.0000000 -0.0000000 0.0000000 -2.2805349 -0.0000000 0.0000000 0.0000000 -2.8178634 44 Te -1.3965789 0.9674372 -1.6562227 0.9674372 -0.2794787 -2.8686619 -2.4199260 -4.1914348 1.5190388 45 Te -1.6144868 0.5763713 -0.0000000 0.5763713 -2.2800231 -0.0000000 0.0000000 0.0000000 -2.8836582 46 Te -2.6127913 0.0000000 -0.0000000 -0.0000000 -1.2817187 -0.0000000 0.0000000 0.0000000 -2.8836582 47 Te -1.6913907 0.3563169 -0.0000000 0.3563169 -2.1028300 -0.0000000 0.0000000 0.0000000 -5.0194380 48 Te -1.6913907 -0.3563169 -0.0000000 -0.3563169 -2.1028300 -0.0000000 0.0000000 0.0000000 -5.0194380 ---------------------------------------------------------------------------- fc3 was read from "fc3.hdf5". fc2 was read from "fc2.hdf5". ----------------------------- Force constants ------------------------------ Max drift of fc3: -0.00000001 (xxx) -0.00000001 (xxx) -0.00000001 (xxx) Max drift of fc2: 0.00000000 (xx) 0.00000000 (xx) --------------------------- Calculation settings --------------------------- Non-analytical term correction (NAC): True NAC unit conversion factor: 14.39965 BZ integration: Tetrahedron-method Temperature: 0.0 10.0 20.0 30.0 40.0 ... 1000.0 Cutoff frequency: 0.01 Frequency conversion factor to THz: 15.63330 Length for sampling mesh generation: 50.00 Generating grid system ... [ 4 4 6 ] 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: 0.36, Number of G-points: 283, Lambda: 0.15 Running harmonic phonon calculations... -------------------- Lattice thermal conductivity (RTA) -------------------- ======================= Grid point 0 (1/16) ======================= q-point: ( 0.00 0.00 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 0.00e+00 0.00e+00 2.11e-04 2.11e-04 2.11e-04 2.11e-04 2.11e-04 2.11e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 Number of triplets: 16 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| -0.000 ( 0.000 0.000 0.000) 0.000 0.000 ( 0.000 0.000 0.000) 0.000 0.000 ( 0.000 0.000 0.000) 0.000 1.056 ( 0.000 0.000 0.000) 0.000 1.056 ( 0.000 0.000 0.000) 0.000 1.062 ( 0.000 0.000 0.000) 0.000 1.062 ( 0.000 0.000 0.000) 0.000 1.162 ( 0.000 0.000 0.000) 0.000 1.171 ( 0.000 0.000 0.000) 0.000 1.239 ( 0.000 0.000 0.000) 0.000 1.239 ( 0.000 0.000 0.000) 0.000 1.260 ( 0.000 0.000 0.000) 0.000 1.325 ( 0.000 0.000 0.000) 0.000 1.325 ( 0.000 0.000 0.000) 0.000 1.429 ( 0.000 0.000 0.000) 0.000 1.429 ( 0.000 0.000 0.000) 0.000 1.476 ( 0.000 0.000 0.000) 0.000 1.476 ( 0.000 0.000 0.000) 0.000 1.486 ( 0.000 0.000 0.000) 0.000 1.502 ( 0.000 0.000 0.000) 0.000 1.508 ( 0.000 0.000 0.000) 0.000 1.508 ( 0.000 0.000 0.000) 0.000 1.603 ( 0.000 0.000 0.000) 0.000 1.679 ( 0.000 0.000 0.000) 0.000 1.679 ( 0.000 0.000 0.000) 0.000 1.700 ( 0.000 0.000 0.000) 0.000 1.728 ( 0.000 0.000 0.000) 0.000 1.842 ( 0.000 0.000 0.000) 0.000 1.842 ( 0.000 0.000 0.000) 0.000 1.844 ( 0.000 0.000 0.000) 0.000 1.844 ( 0.000 0.000 0.000) 0.000 1.848 ( 0.000 0.000 0.000) 0.000 1.848 ( 0.000 0.000 0.000) 0.000 1.851 ( 0.000 0.000 0.000) 0.000 1.851 ( 0.000 0.000 0.000) 0.000 1.937 ( 0.000 0.000 0.000) 0.000 1.937 ( 0.000 0.000 0.000) 0.000 2.028 ( 0.000 0.000 0.000) 0.000 2.090 ( 0.000 0.000 0.000) 0.000 2.107 ( 0.000 0.000 0.000) 0.000 2.107 ( 0.000 0.000 0.000) 0.000 2.117 ( 0.000 0.000 0.000) 0.000 2.139 ( 0.000 0.000 0.000) 0.000 2.139 ( 0.000 0.000 0.000) 0.000 2.148 ( 0.000 0.000 0.000) 0.000 2.239 ( 0.000 0.000 0.000) 0.000 2.272 ( 0.000 0.000 0.000) 0.000 2.303 ( 0.000 0.000 0.000) 0.000 2.313 ( 0.000 0.000 0.000) 0.000 2.313 ( 0.000 0.000 0.000) 0.000 2.332 ( 0.000 0.000 0.000) 0.000 2.332 ( 0.000 0.000 0.000) 0.000 2.339 ( 0.000 0.000 0.000) 0.000 2.389 ( 0.000 0.000 0.000) 0.000 2.397 ( 0.000 0.000 0.000) 0.000 2.422 ( 0.000 0.000 0.000) 0.000 2.422 ( 0.000 0.000 0.000) 0.000 2.493 ( 0.000 0.000 0.000) 0.000 2.493 ( 0.000 0.000 0.000) 0.000 2.510 ( 0.000 0.000 0.000) 0.000 2.531 ( 0.000 0.000 0.000) 0.000 2.531 ( 0.000 0.000 0.000) 0.000 2.568 ( 0.000 0.000 0.000) 0.000 2.651 ( 0.000 0.000 0.000) 0.000 2.651 ( 0.000 0.000 0.000) 0.000 2.674 ( 0.000 0.000 0.000) 0.000 2.674 ( 0.000 0.000 0.000) 0.000 2.717 ( 0.000 0.000 0.000) 0.000 2.737 ( 0.000 0.000 0.000) 0.000 2.737 ( 0.000 0.000 0.000) 0.000 2.826 ( 0.000 0.000 0.000) 0.000 2.826 ( 0.000 0.000 0.000) 0.000 2.879 ( 0.000 0.000 0.000) 0.000 2.879 ( 0.000 0.000 0.000) 0.000 2.892 ( 0.000 0.000 0.000) 0.000 2.933 ( 0.000 0.000 0.000) 0.000 2.939 ( 0.000 0.000 0.000) 0.000 2.939 ( 0.000 0.000 0.000) 0.000 2.957 ( 0.000 0.000 0.000) 0.000 2.957 ( 0.000 0.000 0.000) 0.000 3.059 ( 0.000 0.000 0.000) 0.000 3.059 ( 0.000 0.000 0.000) 0.000 3.134 ( 0.000 0.000 0.000) 0.000 3.170 ( 0.000 0.000 0.000) 0.000 3.172 ( 0.000 0.000 0.000) 0.000 3.184 ( 0.000 0.000 0.000) 0.000 3.186 ( 0.000 0.000 0.000) 0.000 3.207 ( 0.000 0.000 0.000) 0.000 3.222 ( 0.000 0.000 0.000) 0.000 3.222 ( 0.000 0.000 0.000) 0.000 3.249 ( 0.000 0.000 0.000) 0.000 3.249 ( 0.000 0.000 0.000) 0.000 3.280 ( 0.000 0.000 0.000) 0.000 3.280 ( 0.000 0.000 0.000) 0.000 3.297 ( 0.000 0.000 0.000) 0.000 3.297 ( 0.000 0.000 0.000) 0.000 3.318 ( 0.000 0.000 0.000) 0.000 3.360 ( 0.000 0.000 0.000) 0.000 3.364 ( 0.000 0.000 0.000) 0.000 3.364 ( 0.000 0.000 0.000) 0.000 3.378 ( 0.000 0.000 0.000) 0.000 3.378 ( 0.000 0.000 0.000) 0.000 3.402 ( 0.000 0.000 0.000) 0.000 3.402 ( 0.000 0.000 0.000) 0.000 3.423 ( 0.000 0.000 0.000) 0.000 3.430 ( 0.000 0.000 0.000) 0.000 3.430 ( 0.000 0.000 0.000) 0.000 3.437 ( 0.000 0.000 0.000) 0.000 3.437 ( 0.000 0.000 0.000) 0.000 3.490 ( 0.000 0.000 0.000) 0.000 3.490 ( 0.000 0.000 0.000) 0.000 3.490 ( 0.000 0.000 0.000) 0.000 3.507 ( 0.000 0.000 0.000) 0.000 3.555 ( 0.000 0.000 0.000) 0.000 3.633 ( 0.000 0.000 0.000) 0.000 3.633 ( 0.000 0.000 0.000) 0.000 3.634 ( 0.000 0.000 0.000) 0.000 3.648 ( 0.000 0.000 0.000) 0.000 3.648 ( 0.000 0.000 0.000) 0.000 3.655 ( 0.000 0.000 0.000) 0.000 3.665 ( 0.000 0.000 0.000) 0.000 3.751 ( 0.000 0.000 0.000) 0.000 3.835 ( 0.000 0.000 0.000) 0.000 3.835 ( 0.000 0.000 0.000) 0.000 4.057 ( 0.000 0.000 0.000) 0.000 4.191 ( 0.000 0.000 0.000) 0.000 4.205 ( 0.000 0.000 0.000) 0.000 4.205 ( 0.000 0.000 0.000) 0.000 4.224 ( 0.000 0.000 0.000) 0.000 4.224 ( 0.000 0.000 0.000) 0.000 4.330 ( 0.000 0.000 0.000) 0.000 4.402 ( 0.000 0.000 0.000) 0.000 4.613 ( 0.000 0.000 0.000) 0.000 4.613 ( 0.000 0.000 0.000) 0.000 4.626 ( 0.000 0.000 0.000) 0.000 4.626 ( 0.000 0.000 0.000) 0.000 4.646 ( 0.000 0.000 0.000) 0.000 4.743 ( 0.000 0.000 0.000) 0.000 5.106 ( 0.000 0.000 0.000) 0.000 5.106 ( 0.000 0.000 0.000) 0.000 5.113 ( 0.000 0.000 0.000) 0.000 5.113 ( 0.000 0.000 0.000) 0.000 5.265 ( 0.000 0.000 0.000) 0.000 5.274 ( 0.000 0.000 0.000) 0.000 ======================= Grid point 1 (2/16) ======================= q-point: ( 0.25 0.00 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 0.00e+00 0.00e+00 2.11e-04 2.11e-04 2.11e-04 2.11e-04 2.11e-04 2.11e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 Number of triplets: 24 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.377 ( 15.628 9.023 0.000) 18.046 0.379 ( 15.296 8.831 0.000) 17.662 0.655 ( 26.338 15.206 0.000) 30.413 0.958 ( -7.177 -4.144 0.000) 8.287 1.032 ( -1.837 -1.061 0.000) 2.121 1.038 ( -1.023 -0.591 0.000) 1.182 1.054 ( -12.087 -6.979 0.000) 13.957 1.058 ( -0.049 -0.028 0.000) 0.057 1.184 ( 0.737 0.425 0.000) 0.851 1.221 ( -2.252 -1.300 0.000) 2.601 1.222 ( 2.376 1.372 0.000) 2.743 1.240 ( -0.160 -0.092 0.000) 0.185 1.348 ( -2.067 -1.193 0.000) 2.386 1.349 ( 1.981 1.144 0.000) 2.288 1.369 ( 1.852 1.069 0.000) 2.138 1.424 ( 0.003 0.002 0.000) 0.004 1.426 ( -1.551 -0.895 0.000) 1.791 1.429 ( -0.083 -0.048 0.000) 0.096 1.512 ( -0.121 -0.070 0.000) 0.140 1.587 ( 3.538 2.043 0.000) 4.085 1.604 ( 4.817 2.781 0.000) 5.563 1.614 ( 0.774 0.447 0.000) 0.894 1.658 ( 8.074 4.661 0.000) 9.323 1.665 ( -0.463 -0.267 0.000) 0.534 1.684 ( 0.334 0.193 0.000) 0.385 1.707 ( 0.469 0.271 0.000) 0.542 1.734 ( -6.652 -3.840 0.000) 7.681 1.779 ( -3.499 -2.020 0.000) 4.040 1.791 ( -2.407 -1.390 0.000) 2.780 1.809 ( -1.984 -1.146 0.000) 2.291 1.814 ( -1.963 -1.133 0.000) 2.267 1.828 ( -1.566 -0.904 0.000) 1.808 1.852 ( 0.267 0.154 0.000) 0.309 1.881 ( 2.660 1.536 0.000) 3.072 1.887 ( 3.154 1.821 0.000) 3.642 1.967 ( 0.756 0.436 0.000) 0.873 1.983 ( 3.005 1.735 0.000) 3.469 1.991 ( -4.564 -2.635 0.000) 5.270 2.020 ( -2.451 -1.415 0.000) 2.830 2.052 ( -4.030 -2.327 0.000) 4.653 2.075 ( -2.192 -1.266 0.000) 2.531 2.105 ( -0.604 -0.349 0.000) 0.698 2.151 ( -0.784 -0.452 0.000) 0.905 2.169 ( 0.921 0.532 0.000) 1.063 2.173 ( -2.209 -1.275 0.000) 2.551 2.222 ( 0.806 0.466 0.000) 0.931 2.247 ( -7.344 -4.240 0.000) 8.481 2.248 ( -2.205 -1.273 0.000) 2.546 2.265 ( 0.947 0.547 0.000) 1.093 2.305 ( 3.402 1.964 0.000) 3.928 2.328 ( -1.990 -1.149 0.000) 2.298 2.331 ( 1.325 0.765 0.000) 1.530 2.341 ( -0.511 -0.295 0.000) 0.590 2.357 ( -0.065 -0.037 0.000) 0.075 2.396 ( 3.640 2.101 0.000) 4.203 2.398 ( -2.550 -1.472 0.000) 2.945 2.438 ( 0.484 0.279 0.000) 0.558 2.487 ( -2.235 -1.290 0.000) 2.581 2.525 ( -1.152 -0.665 0.000) 1.330 2.528 ( -0.138 -0.080 0.000) 0.159 2.559 ( 1.303 0.752 0.000) 1.504 2.600 ( 1.730 0.999 0.000) 1.998 2.610 ( 3.422 1.976 0.000) 3.951 2.618 ( -3.034 -1.752 0.000) 3.504 2.649 ( -0.015 -0.009 0.000) 0.017 2.695 ( 2.999 1.732 0.000) 3.463 2.723 ( 3.774 2.179 0.000) 4.358 2.725 ( -0.761 -0.439 0.000) 0.879 2.743 ( 2.158 1.246 0.000) 2.492 2.752 ( 1.001 0.578 0.000) 1.156 2.786 ( -0.257 -0.148 0.000) 0.296 2.835 ( 0.406 0.234 0.000) 0.469 2.880 ( 0.212 0.122 0.000) 0.245 2.880 ( 0.499 0.288 0.000) 0.576 2.896 ( 0.180 0.104 0.000) 0.207 2.903 ( -1.331 -0.768 0.000) 1.537 2.924 ( 0.034 0.020 0.000) 0.039 2.965 ( 0.935 0.540 0.000) 1.080 2.981 ( -2.179 -1.258 0.000) 2.516 3.004 ( 1.176 0.679 0.000) 1.358 3.016 ( -0.300 -0.173 0.000) 0.347 3.043 ( -0.917 -0.530 0.000) 1.059 3.152 ( -2.851 -1.646 0.000) 3.292 3.171 ( 0.132 0.076 0.000) 0.153 3.174 ( -0.244 -0.141 0.000) 0.282 3.180 ( -0.257 -0.149 0.000) 0.297 3.196 ( -0.740 -0.427 0.000) 0.854 3.199 ( 1.642 0.948 0.000) 1.896 3.216 ( -0.031 -0.018 0.000) 0.036 3.249 ( 0.023 0.013 0.000) 0.027 3.249 ( -3.177 -1.834 0.000) 3.669 3.251 ( 0.556 0.321 0.000) 0.642 3.278 ( 2.778 1.604 0.000) 3.208 3.280 ( -1.369 -0.791 0.000) 1.581 3.287 ( 0.388 0.224 0.000) 0.448 3.315 ( 0.441 0.254 0.000) 0.509 3.318 ( -2.665 -1.539 0.000) 3.077 3.349 ( -1.072 -0.619 0.000) 1.238 3.350 ( 0.701 0.405 0.000) 0.810 3.377 ( 0.409 0.236 0.000) 0.472 3.380 ( 1.380 0.797 0.000) 1.594 3.382 ( 0.387 0.223 0.000) 0.447 3.411 ( 0.201 0.116 0.000) 0.232 3.425 ( 0.270 0.156 0.000) 0.311 3.437 ( 2.370 1.368 0.000) 2.737 3.446 ( 0.348 0.201 0.000) 0.402 3.458 ( 0.583 0.336 0.000) 0.673 3.477 ( -0.568 -0.328 0.000) 0.656 3.490 ( -0.430 -0.248 0.000) 0.496 3.495 ( 1.646 0.950 0.000) 1.900 3.507 ( 2.140 1.236 0.000) 2.471 3.509 ( 1.376 0.794 0.000) 1.589 3.533 ( -1.467 -0.847 0.000) 1.694 3.562 ( -3.086 -1.782 0.000) 3.564 3.564 ( -2.133 -1.231 0.000) 2.463 3.603 ( -1.793 -1.035 0.000) 2.070 3.629 ( 0.072 0.041 0.000) 0.083 3.652 ( -0.127 -0.073 0.000) 0.147 3.664 ( -1.108 -0.640 0.000) 1.280 3.707 ( 1.239 0.715 0.000) 1.431 3.723 ( 2.440 1.409 0.000) 2.818 3.768 ( 1.078 0.622 0.000) 1.244 3.828 ( -0.539 -0.311 0.000) 0.623 3.858 ( 1.332 0.769 0.000) 1.538 4.005 ( -2.874 -1.659 0.000) 3.318 4.185 ( -0.979 -0.565 0.000) 1.130 4.196 ( 0.331 0.191 0.000) 0.382 4.222 ( 1.128 0.651 0.000) 1.303 4.257 ( 1.046 0.604 0.000) 1.207 4.319 ( -0.678 -0.392 0.000) 0.783 4.416 ( 1.150 0.664 0.000) 1.328 4.437 ( 2.918 1.685 0.000) 3.370 4.589 ( -1.934 -1.117 0.000) 2.233 4.590 ( -1.622 -0.936 0.000) 1.873 4.620 ( 0.191 0.110 0.000) 0.221 4.634 ( 0.366 0.211 0.000) 0.423 4.657 ( 0.345 0.199 0.000) 0.399 4.743 ( -0.002 -0.001 0.000) 0.002 5.098 ( -0.422 -0.243 0.000) 0.487 5.110 ( 0.238 0.138 0.000) 0.275 5.117 ( 0.139 0.080 0.000) 0.161 5.160 ( -0.012 -0.007 0.000) 0.013 5.261 ( -0.302 -0.174 0.000) 0.348 5.274 ( -0.024 -0.014 0.000) 0.027 ======================= Grid point 2 (3/16) ======================= q-point: (-0.50 0.00 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 0.00e+00 0.00e+00 2.11e-04 2.11e-04 2.11e-04 2.11e-04 2.11e-04 2.11e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 Number of triplets: 20 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.672 ( 0.000 0.000 0.000) 0.000 0.707 ( 0.000 0.000 0.000) 0.000 0.762 ( 0.000 0.000 0.000) 0.000 0.766 ( -0.000 -0.000 0.000) 0.000 1.007 ( 0.000 0.000 0.000) 0.000 1.025 ( 0.000 0.000 0.000) 0.000 1.057 ( 0.000 0.000 0.000) 0.000 1.084 ( 0.000 0.000 0.000) 0.000 1.180 ( 0.000 0.000 0.000) 0.000 1.189 ( 0.000 0.000 0.000) 0.000 1.247 ( 0.000 0.000 0.000) 0.000 1.327 ( 0.000 0.000 0.000) 0.000 1.331 ( 0.000 0.000 0.000) 0.000 1.351 ( 0.000 0.000 0.000) 0.000 1.384 ( 0.000 0.000 0.000) 0.000 1.393 ( -0.000 -0.000 0.000) 0.000 1.424 ( 0.000 0.000 0.000) 0.000 1.446 ( 0.000 0.000 0.000) 0.000 1.476 ( 0.000 0.000 0.000) 0.000 1.517 ( 0.000 0.000 0.000) 0.000 1.626 ( 0.000 0.000 0.000) 0.000 1.646 ( -0.000 -0.000 0.000) 0.000 1.650 ( 0.000 0.000 0.000) 0.000 1.660 ( 0.000 0.000 0.000) 0.000 1.685 ( 0.000 0.000 0.000) 0.000 1.710 ( 0.000 0.000 0.000) 0.000 1.723 ( 0.000 0.000 0.000) 0.000 1.769 ( 0.000 0.000 0.000) 0.000 1.770 ( 0.000 0.000 0.000) 0.000 1.776 ( 0.000 0.000 0.000) 0.000 1.792 ( 0.000 0.000 0.000) 0.000 1.802 ( 0.000 0.000 0.000) 0.000 1.857 ( 0.000 0.000 0.000) 0.000 1.891 ( 0.000 0.000 0.000) 0.000 1.952 ( 0.000 0.000 0.000) 0.000 1.963 ( 0.000 0.000 0.000) 0.000 1.994 ( 0.000 0.000 0.000) 0.000 2.015 ( 0.000 0.000 0.000) 0.000 2.017 ( 0.000 0.000 0.000) 0.000 2.052 ( 0.000 0.000 0.000) 0.000 2.055 ( 0.000 0.000 0.000) 0.000 2.075 ( -0.000 -0.000 0.000) 0.000 2.077 ( 0.000 0.000 0.000) 0.000 2.101 ( 0.000 0.000 0.000) 0.000 2.156 ( 0.000 0.000 0.000) 0.000 2.158 ( 0.000 0.000 0.000) 0.000 2.248 ( 0.000 0.000 0.000) 0.000 2.263 ( 0.000 0.000 0.000) 0.000 2.288 ( 0.000 0.000 0.000) 0.000 2.300 ( 0.000 0.000 0.000) 0.000 2.312 ( 0.000 0.000 0.000) 0.000 2.337 ( 0.000 0.000 0.000) 0.000 2.354 ( 0.000 0.000 0.000) 0.000 2.357 ( -0.000 -0.000 0.000) 0.000 2.420 ( -0.000 -0.000 0.000) 0.000 2.421 ( 0.000 0.000 0.000) 0.000 2.433 ( 0.000 0.000 0.000) 0.000 2.452 ( -0.000 -0.000 0.000) 0.000 2.514 ( 0.000 0.000 0.000) 0.000 2.527 ( 0.000 0.000 0.000) 0.000 2.542 ( 0.000 0.000 0.000) 0.000 2.562 ( 0.000 0.000 0.000) 0.000 2.615 ( 0.000 0.000 0.000) 0.000 2.642 ( -0.000 -0.000 0.000) 0.000 2.659 ( 0.000 0.000 0.000) 0.000 2.715 ( 0.000 0.000 0.000) 0.000 2.748 ( -0.000 -0.000 0.000) 0.000 2.768 ( 0.000 0.000 0.000) 0.000 2.771 ( 0.000 0.000 0.000) 0.000 2.809 ( 0.000 0.000 0.000) 0.000 2.828 ( -0.000 -0.000 0.000) 0.000 2.833 ( 0.000 0.000 0.000) 0.000 2.881 ( 0.000 0.000 0.000) 0.000 2.886 ( 0.000 0.000 0.000) 0.000 2.895 ( 0.000 0.000 0.000) 0.000 2.897 ( 0.000 0.000 0.000) 0.000 2.905 ( 0.000 0.000 0.000) 0.000 2.933 ( 0.000 0.000 0.000) 0.000 2.945 ( -0.000 -0.000 0.000) 0.000 3.012 ( 0.000 0.000 0.000) 0.000 3.035 ( 0.000 0.000 0.000) 0.000 3.044 ( 0.000 0.000 0.000) 0.000 3.098 ( -0.000 -0.000 0.000) 0.000 3.155 ( 0.000 0.000 0.000) 0.000 3.174 ( 0.000 0.000 0.000) 0.000 3.177 ( 0.000 0.000 0.000) 0.000 3.185 ( 0.000 0.000 0.000) 0.000 3.209 ( 0.000 0.000 0.000) 0.000 3.219 ( 0.000 0.000 0.000) 0.000 3.224 ( 0.000 0.000 0.000) 0.000 3.250 ( 0.000 0.000 0.000) 0.000 3.251 ( 0.000 0.000 0.000) 0.000 3.264 ( -0.000 -0.000 0.000) 0.000 3.289 ( 0.000 0.000 0.000) 0.000 3.290 ( 0.000 0.000 0.000) 0.000 3.318 ( 0.000 0.000 0.000) 0.000 3.332 ( 0.000 0.000 0.000) 0.000 3.333 ( -0.000 -0.000 0.000) 0.000 3.342 ( -0.000 -0.000 0.000) 0.000 3.383 ( 0.000 0.000 0.000) 0.000 3.404 ( 0.000 0.000 0.000) 0.000 3.404 ( 0.000 0.000 0.000) 0.000 3.416 ( 0.000 0.000 0.000) 0.000 3.435 ( 0.000 0.000 0.000) 0.000 3.437 ( 0.000 0.000 0.000) 0.000 3.448 ( 0.000 0.000 0.000) 0.000 3.455 ( 0.000 0.000 0.000) 0.000 3.464 ( 0.000 0.000 0.000) 0.000 3.514 ( 0.000 0.000 0.000) 0.000 3.515 ( -0.082 -0.047 0.000) 0.095 3.515 ( 0.082 0.047 0.000) 0.095 3.529 ( -0.000 -0.000 0.000) 0.000 3.529 ( 0.000 0.000 0.000) 0.000 3.538 ( 0.000 0.000 0.000) 0.000 3.538 ( -0.000 -0.000 0.000) 0.000 3.585 ( 0.000 0.000 0.000) 0.000 3.613 ( 0.000 0.000 0.000) 0.000 3.645 ( 0.000 0.000 0.000) 0.000 3.650 ( 0.000 0.000 0.000) 0.000 3.722 ( 0.000 0.000 0.000) 0.000 3.754 ( 0.000 0.000 0.000) 0.000 3.785 ( 0.000 0.000 0.000) 0.000 3.818 ( 0.000 0.000 0.000) 0.000 3.876 ( 0.000 0.000 0.000) 0.000 3.967 ( 0.000 0.000 0.000) 0.000 4.169 ( 0.000 0.000 0.000) 0.000 4.201 ( 0.000 0.000 0.000) 0.000 4.239 ( 0.000 0.000 0.000) 0.000 4.267 ( 0.000 0.000 0.000) 0.000 4.309 ( 0.000 0.000 0.000) 0.000 4.437 ( 0.000 0.000 0.000) 0.000 4.499 ( -0.000 -0.000 0.000) 0.000 4.551 ( 0.000 0.000 0.000) 0.000 4.556 ( 0.000 0.000 0.000) 0.000 4.624 ( 0.000 0.000 0.000) 0.000 4.638 ( 0.000 0.000 0.000) 0.000 4.661 ( 0.000 0.000 0.000) 0.000 4.743 ( 0.000 0.000 0.000) 0.000 5.092 ( 0.000 0.000 0.000) 0.000 5.114 ( 0.000 0.000 0.000) 0.000 5.119 ( 0.000 0.000 0.000) 0.000 5.160 ( 0.000 0.000 0.000) 0.000 5.256 ( 0.000 0.000 0.000) 0.000 5.274 ( 0.000 0.000 0.000) 0.000 ======================= Grid point 6 (4/16) ======================= q-point: ( 0.25 0.25 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 0.00e+00 0.00e+00 2.11e-04 2.11e-04 2.11e-04 2.11e-04 2.11e-04 2.11e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 Number of triplets: 24 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.626 ( 7.349 12.729 0.000) 14.699 0.643 ( 8.446 14.629 0.000) 16.892 0.872 ( -3.215 -5.568 0.000) 6.429 0.906 ( -4.676 -8.099 0.000) 9.352 0.922 ( -3.336 -5.778 0.000) 6.672 0.954 ( -1.259 -2.181 0.000) 2.519 1.032 ( 0.093 0.161 0.000) 0.186 1.054 ( -0.525 -0.909 0.000) 1.049 1.152 ( 8.344 14.452 0.000) 16.688 1.196 ( 0.356 0.617 0.000) 0.712 1.272 ( 1.230 2.130 0.000) 2.459 1.331 ( 1.027 1.779 0.000) 2.054 1.342 ( 0.935 1.619 0.000) 1.870 1.372 ( 0.636 1.102 0.000) 1.273 1.394 ( -0.153 -0.266 0.000) 0.307 1.407 ( 1.214 2.103 0.000) 2.428 1.408 ( -1.067 -1.849 0.000) 2.134 1.463 ( 1.091 1.890 0.000) 2.182 1.484 ( -0.713 -1.235 0.000) 1.426 1.612 ( -0.090 -0.157 0.000) 0.181 1.629 ( 0.976 1.690 0.000) 1.951 1.649 ( -4.720 -8.175 0.000) 9.439 1.658 ( -0.578 -1.001 0.000) 1.156 1.672 ( -4.023 -6.968 0.000) 8.046 1.677 ( -0.618 -1.070 0.000) 1.235 1.688 ( 1.656 2.867 0.000) 3.311 1.710 ( -2.190 -3.793 0.000) 4.380 1.744 ( 1.910 3.308 0.000) 3.820 1.761 ( -1.005 -1.740 0.000) 2.009 1.766 ( 0.220 0.380 0.000) 0.439 1.803 ( -0.028 -0.048 0.000) 0.056 1.812 ( -0.726 -1.257 0.000) 1.452 1.838 ( -1.664 -2.882 0.000) 3.328 1.866 ( 0.750 1.299 0.000) 1.500 1.896 ( -0.120 -0.209 0.000) 0.241 1.914 ( 0.412 0.714 0.000) 0.824 1.994 ( -0.164 -0.283 0.000) 0.327 2.011 ( -0.086 -0.150 0.000) 0.173 2.012 ( 0.588 1.019 0.000) 1.176 2.022 ( 2.371 4.107 0.000) 4.742 2.044 ( -1.336 -2.315 0.000) 2.673 2.110 ( 0.242 0.419 0.000) 0.484 2.139 ( -3.255 -5.638 0.000) 6.510 2.149 ( -1.067 -1.848 0.000) 2.134 2.160 ( -0.172 -0.298 0.000) 0.344 2.166 ( -1.069 -1.851 0.000) 2.137 2.219 ( -2.023 -3.504 0.000) 4.046 2.222 ( 1.237 2.142 0.000) 2.473 2.255 ( 1.431 2.479 0.000) 2.862 2.264 ( 0.947 1.640 0.000) 1.893 2.332 ( -0.845 -1.463 0.000) 1.690 2.339 ( -1.927 -3.338 0.000) 3.854 2.391 ( 2.087 3.616 0.000) 4.175 2.395 ( 1.752 3.035 0.000) 3.505 2.416 ( 3.453 5.980 0.000) 6.905 2.462 ( -0.164 -0.285 0.000) 0.329 2.469 ( 0.793 1.373 0.000) 1.585 2.475 ( 0.928 1.607 0.000) 1.855 2.493 ( -1.469 -2.544 0.000) 2.938 2.503 ( -1.035 -1.793 0.000) 2.070 2.551 ( -2.618 -4.534 0.000) 5.236 2.564 ( -2.834 -4.908 0.000) 5.668 2.605 ( -0.693 -1.200 0.000) 1.385 2.651 ( 2.688 4.655 0.000) 5.375 2.668 ( 1.299 2.249 0.000) 2.597 2.669 ( 1.163 2.014 0.000) 2.325 2.741 ( 0.555 0.961 0.000) 1.109 2.759 ( 0.077 0.133 0.000) 0.153 2.783 ( 1.541 2.669 0.000) 3.082 2.787 ( -0.708 -1.226 0.000) 1.415 2.809 ( 1.757 3.043 0.000) 3.513 2.879 ( -3.217 -5.571 0.000) 6.433 2.880 ( 1.542 2.671 0.000) 3.084 2.885 ( 0.190 0.329 0.000) 0.380 2.890 ( 0.194 0.336 0.000) 0.388 2.897 ( -0.015 -0.026 0.000) 0.030 2.906 ( 0.033 0.058 0.000) 0.066 2.931 ( 0.117 0.203 0.000) 0.234 2.977 ( -1.195 -2.070 0.000) 2.390 2.978 ( -0.232 -0.402 0.000) 0.464 3.005 ( -0.266 -0.460 0.000) 0.531 3.066 ( 0.672 1.165 0.000) 1.345 3.104 ( -1.012 -1.752 0.000) 2.023 3.170 ( -0.100 -0.172 0.000) 0.199 3.174 ( 0.049 0.085 0.000) 0.098 3.176 ( -0.103 -0.179 0.000) 0.206 3.195 ( 0.533 0.923 0.000) 1.066 3.218 ( 0.294 0.510 0.000) 0.588 3.227 ( -0.270 -0.467 0.000) 0.539 3.233 ( 0.727 1.258 0.000) 1.453 3.245 ( -0.194 -0.336 0.000) 0.388 3.253 ( -1.353 -2.343 0.000) 2.706 3.263 ( 0.572 0.991 0.000) 1.145 3.280 ( -0.366 -0.635 0.000) 0.733 3.293 ( -0.307 -0.532 0.000) 0.614 3.298 ( 0.172 0.298 0.000) 0.344 3.306 ( -0.422 -0.730 0.000) 0.843 3.324 ( -0.652 -1.128 0.000) 1.303 3.345 ( -0.969 -1.679 0.000) 1.938 3.349 ( -0.464 -0.803 0.000) 0.927 3.388 ( 0.202 0.349 0.000) 0.403 3.414 ( 1.199 2.076 0.000) 2.397 3.417 ( 1.049 1.817 0.000) 2.098 3.430 ( 0.073 0.127 0.000) 0.147 3.450 ( -0.244 -0.423 0.000) 0.488 3.458 ( -0.679 -1.176 0.000) 1.358 3.462 ( -0.182 -0.315 0.000) 0.364 3.500 ( 0.436 0.756 0.000) 0.873 3.506 ( -0.075 -0.129 0.000) 0.149 3.513 ( -0.019 -0.032 0.000) 0.038 3.517 ( -0.321 -0.556 0.000) 0.642 3.530 ( 1.170 2.026 0.000) 2.340 3.531 ( 0.686 1.188 0.000) 1.372 3.549 ( 2.179 3.775 0.000) 4.359 3.567 ( 0.350 0.606 0.000) 0.700 3.577 ( -0.690 -1.194 0.000) 1.379 3.605 ( -0.358 -0.620 0.000) 0.716 3.632 ( -1.562 -2.705 0.000) 3.123 3.640 ( -0.874 -1.514 0.000) 1.748 3.729 ( 0.630 1.091 0.000) 1.260 3.746 ( 0.242 0.419 0.000) 0.484 3.787 ( 0.572 0.990 0.000) 1.143 3.813 ( -0.536 -0.929 0.000) 1.073 3.877 ( 0.395 0.684 0.000) 0.790 3.965 ( -0.797 -1.380 0.000) 1.594 4.185 ( -0.139 -0.240 0.000) 0.278 4.186 ( -0.642 -1.112 0.000) 1.284 4.201 ( 0.115 0.199 0.000) 0.230 4.308 ( -0.252 -0.437 0.000) 0.504 4.330 ( 1.965 3.403 0.000) 3.930 4.405 ( -0.563 -0.976 0.000) 1.126 4.494 ( 1.281 2.219 0.000) 2.563 4.555 ( -0.415 -0.719 0.000) 0.830 4.587 ( -0.662 -1.147 0.000) 1.324 4.596 ( -0.403 -0.699 0.000) 0.807 4.647 ( 0.322 0.557 0.000) 0.644 4.658 ( -0.083 -0.143 0.000) 0.165 4.743 ( 0.003 0.005 0.000) 0.006 5.096 ( -0.070 -0.122 0.000) 0.140 5.100 ( -0.119 -0.206 0.000) 0.237 5.134 ( 0.456 0.790 0.000) 0.912 5.154 ( -0.285 -0.494 0.000) 0.571 5.256 ( -0.110 -0.190 0.000) 0.219 5.274 ( -0.008 -0.014 0.000) 0.016 ======================= Grid point 19 (5/16) ======================= q-point: ( 0.00 0.00 0.17) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 0.00e+00 0.00e+00 2.11e-04 2.11e-04 2.11e-04 2.11e-04 2.11e-04 2.11e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 Number of triplets: 12 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.339 ( -0.000 0.000 18.744) 18.744 0.339 ( -0.000 0.000 18.744) 18.744 0.594 ( 0.000 -0.000 30.712) 30.712 1.030 ( 0.000 -0.000 -2.952) 2.952 1.030 ( -0.000 0.000 -2.952) 2.952 1.124 ( 0.000 -0.000 6.122) 6.122 1.124 ( -0.000 -0.000 6.122) 6.122 1.193 ( 0.000 -0.000 2.598) 2.598 1.195 ( 0.000 -0.000 -3.316) 3.316 1.195 ( 0.000 -0.000 -3.316) 3.316 1.313 ( 0.000 -0.000 5.540) 5.540 1.389 ( 0.000 0.000 5.321) 5.321 1.389 ( 0.000 0.000 5.321) 5.321 1.399 ( 0.000 -0.000 -4.623) 4.623 1.399 ( 0.000 0.000 -4.623) 4.623 1.416 ( 0.000 -0.000 -4.063) 4.063 1.488 ( 0.000 0.000 -0.359) 0.359 1.488 ( 0.000 0.000 -0.359) 0.359 1.519 ( 0.000 0.000 0.343) 0.343 1.519 ( 0.000 0.000 0.343) 0.343 1.528 ( 0.000 -0.000 2.543) 2.543 1.630 ( 0.000 0.000 -5.964) 5.964 1.663 ( 0.000 -0.000 4.250) 4.250 1.707 ( 0.000 0.000 3.638) 3.638 1.707 ( 0.000 0.000 3.638) 3.638 1.739 ( 0.000 -0.000 0.145) 0.145 1.753 ( 0.000 -0.000 -3.032) 3.032 1.753 ( 0.000 -0.000 -3.032) 3.032 1.790 ( 0.000 0.000 -0.630) 0.630 1.790 ( 0.000 0.000 -0.630) 0.630 1.863 ( 0.000 0.000 -3.558) 3.558 1.863 ( 0.000 -0.000 -3.558) 3.558 1.930 ( -0.000 0.000 5.896) 5.896 1.934 ( 0.000 -0.000 -0.275) 0.275 1.934 ( 0.000 0.000 -0.275) 0.275 1.979 ( -0.000 -0.000 -5.203) 5.203 1.985 ( 0.000 -0.000 -10.743) 10.743 1.986 ( 0.000 0.000 9.205) 9.205 1.986 ( 0.000 0.000 9.205) 9.205 2.142 ( 0.000 0.000 3.953) 3.953 2.142 ( -0.000 0.000 3.953) 3.953 2.144 ( 0.000 -0.000 5.651) 5.651 2.166 ( -0.000 0.000 1.786) 1.786 2.166 ( 0.000 0.000 1.786) 1.786 2.199 ( 0.000 0.000 -8.933) 8.933 2.217 ( 0.000 -0.000 8.408) 8.408 2.221 ( -0.000 0.000 1.255) 1.255 2.253 ( 0.000 0.000 -5.079) 5.079 2.253 ( 0.000 0.000 -5.079) 5.079 2.281 ( 0.000 0.000 -3.416) 3.416 2.281 ( -0.000 0.000 -3.416) 3.416 2.320 ( -0.000 0.000 1.353) 1.353 2.400 ( -0.000 0.000 0.688) 0.688 2.475 ( 0.000 -0.000 5.314) 5.314 2.475 ( 0.000 0.000 5.314) 5.314 2.482 ( 0.000 -0.000 9.959) 9.959 2.496 ( 0.000 0.000 -0.640) 0.640 2.559 ( 0.000 0.000 3.740) 3.740 2.564 ( -0.000 0.000 3.596) 3.596 2.564 ( 0.000 0.000 3.596) 3.596 2.572 ( -0.000 0.000 5.778) 5.778 2.572 ( 0.000 -0.000 5.778) 5.778 2.586 ( 0.000 0.000 4.474) 4.474 2.621 ( 0.000 -0.000 -0.459) 0.459 2.621 ( 0.000 -0.000 -0.459) 0.459 2.713 ( 0.000 0.000 0.559) 0.559 2.718 ( -0.000 0.000 2.874) 2.874 2.718 ( 0.000 0.000 2.874) 2.874 2.756 ( -0.000 -0.000 1.513) 1.513 2.756 ( -0.000 0.000 1.513) 1.513 2.867 ( 0.000 -0.000 2.525) 2.525 2.867 ( 0.000 0.000 2.525) 2.525 2.931 ( 0.000 -0.000 -0.489) 0.489 2.931 ( 0.000 -0.000 -0.489) 0.489 2.935 ( 0.000 -0.000 -0.599) 0.599 2.938 ( 0.000 -0.000 1.808) 1.808 2.938 ( 0.000 0.000 1.808) 1.808 2.963 ( 0.000 0.000 6.433) 6.433 2.965 ( 0.000 0.000 -13.822) 13.822 2.980 ( 0.000 -0.000 4.822) 4.822 2.980 ( -0.000 -0.000 4.822) 4.822 3.088 ( 0.000 -0.000 3.508) 3.508 3.088 ( 0.000 0.000 3.508) 3.508 3.128 ( 0.000 0.000 -6.368) 6.368 3.128 ( 0.000 0.000 -6.368) 6.368 3.130 ( 0.000 0.000 0.585) 0.585 3.157 ( -0.000 0.000 -4.559) 4.559 3.205 ( 0.000 0.000 -4.068) 4.068 3.205 ( -0.000 0.000 -4.068) 4.068 3.220 ( 0.000 -0.000 3.122) 3.122 3.240 ( 0.000 -0.000 3.948) 3.948 3.251 ( -0.000 0.000 -2.436) 2.436 3.251 ( 0.000 -0.000 -2.436) 2.436 3.260 ( 0.000 -0.000 -3.247) 3.247 3.260 ( 0.000 0.000 -3.247) 3.247 3.347 ( -0.000 0.000 -2.480) 2.480 3.347 ( 0.000 0.000 -2.480) 2.480 3.349 ( 0.000 -0.000 -1.876) 1.876 3.349 ( 0.000 -0.000 -1.876) 1.876 3.350 ( 0.000 0.000 6.312) 6.312 3.355 ( 0.000 0.000 -7.752) 7.752 3.360 ( 0.000 -0.000 -2.295) 2.295 3.360 ( 0.000 -0.000 -2.295) 2.295 3.405 ( 0.000 0.000 -0.394) 0.394 3.405 ( 0.000 -0.000 -0.394) 0.394 3.427 ( 0.000 -0.000 -3.687) 3.687 3.461 ( 0.000 -0.000 -3.811) 3.811 3.493 ( 0.000 0.000 1.082) 1.082 3.493 ( 0.000 -0.000 1.082) 1.082 3.510 ( 0.000 -0.000 6.113) 6.113 3.555 ( -0.000 0.000 -5.066) 5.066 3.590 ( 0.000 -0.000 1.321) 1.321 3.603 ( 0.000 0.000 -5.047) 5.047 3.604 ( 0.000 0.000 8.336) 8.336 3.604 ( 0.000 0.000 8.336) 8.336 3.639 ( 0.000 0.000 0.369) 0.369 3.639 ( 0.000 -0.000 0.369) 0.369 3.651 ( 0.000 -0.000 1.144) 1.144 3.651 ( 0.000 -0.000 1.144) 1.144 3.733 ( 0.000 0.000 2.319) 2.319 3.741 ( 0.000 0.000 6.163) 6.163 3.796 ( 0.000 -0.000 2.720) 2.720 3.833 ( 0.000 0.000 -0.333) 0.333 3.833 ( 0.000 -0.000 -0.333) 0.333 4.052 ( 0.000 0.000 -0.535) 0.535 4.198 ( 0.000 0.000 -2.618) 2.618 4.198 ( 0.000 0.000 -2.618) 2.618 4.204 ( 0.000 0.000 -0.343) 0.343 4.204 ( -0.000 -0.000 -0.343) 0.343 4.229 ( 0.000 -0.000 -4.532) 4.532 4.367 ( -0.000 0.000 0.081) 0.081 4.386 ( 0.000 0.000 -1.852) 1.852 4.594 ( 0.000 0.000 -1.833) 1.833 4.594 ( 0.000 -0.000 -1.833) 1.833 4.609 ( 0.000 -0.000 -1.653) 1.653 4.609 ( 0.000 0.000 -1.653) 1.653 4.637 ( 0.000 0.000 -0.573) 0.573 4.723 ( 0.000 -0.000 -1.901) 1.901 5.106 ( 0.000 0.000 -0.016) 0.016 5.106 ( 0.000 -0.000 -0.016) 0.016 5.113 ( 0.000 -0.000 -0.052) 0.052 5.113 ( -0.000 -0.000 -0.052) 0.052 5.265 ( 0.000 0.000 -0.002) 0.002 5.273 ( -0.000 0.000 -0.113) 0.113 ======================= Grid point 20 (6/16) ======================= q-point: ( 0.25 0.00 0.17) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 0.00e+00 0.00e+00 2.11e-04 2.11e-04 2.11e-04 2.11e-04 2.11e-04 2.11e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 Number of triplets: 30 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.491 ( 10.578 6.107 10.924) 16.387 0.501 ( 11.256 6.499 12.148) 17.791 0.856 ( 16.367 9.450 18.215) 26.248 0.961 ( -5.427 -3.133 -0.536) 6.290 1.016 ( -0.935 -0.540 -3.853) 4.002 1.088 ( -10.802 -6.237 3.657) 12.999 1.104 ( -1.013 -0.585 6.520) 6.624 1.128 ( 0.199 0.115 7.524) 7.527 1.190 ( -0.343 -0.198 0.615) 0.731 1.217 ( 1.856 1.072 -1.525) 2.631 1.232 ( -0.776 -0.448 1.488) 1.736 1.344 ( -2.154 -1.243 -0.816) 2.617 1.352 ( 0.020 0.012 -4.195) 4.195 1.384 ( -0.563 -0.325 0.510) 0.826 1.430 ( -0.439 -0.254 -0.528) 0.732 1.461 ( 2.313 1.335 6.782) 7.289 1.498 ( 1.065 0.615 1.821) 2.197 1.534 ( -2.199 -1.270 6.219) 6.718 1.542 ( -0.689 -0.398 0.575) 0.981 1.545 ( 3.540 2.044 -2.981) 5.059 1.594 ( 4.447 2.567 -4.401) 6.763 1.609 ( 3.078 1.777 0.963) 3.682 1.667 ( -2.901 -1.675 2.940) 4.457 1.689 ( 0.376 0.217 2.944) 2.975 1.718 ( 0.213 0.123 1.586) 1.605 1.723 ( -3.694 -2.133 -2.159) 4.781 1.738 ( -0.029 -0.017 1.902) 1.902 1.771 ( -1.228 -0.709 -0.477) 1.497 1.777 ( 3.591 2.074 3.654) 5.527 1.800 ( -0.022 -0.013 -1.752) 1.752 1.831 ( -5.336 -3.081 10.023) 11.765 1.856 ( -0.578 -0.334 -5.563) 5.603 1.876 ( 0.786 0.454 -4.164) 4.261 1.905 ( -2.072 -1.196 -1.482) 2.814 1.919 ( 1.176 0.679 0.783) 1.568 1.938 ( -2.050 -1.184 2.082) 3.153 1.974 ( -0.456 -0.263 7.278) 7.297 2.008 ( -0.241 -0.139 -1.215) 1.246 2.018 ( -0.688 -0.397 1.357) 1.572 2.083 ( -2.093 -1.208 5.496) 6.004 2.115 ( -3.228 -1.864 -0.768) 3.806 2.117 ( -2.277 -1.315 2.052) 3.335 2.149 ( -2.219 -1.281 -0.534) 2.618 2.157 ( 0.455 0.262 3.500) 3.539 2.169 ( -0.097 -0.056 0.125) 0.167 2.180 ( -4.407 -2.545 1.064) 5.199 2.225 ( 0.510 0.294 -3.587) 3.635 2.252 ( 0.394 0.227 -2.937) 2.972 2.253 ( -1.146 -0.661 -2.383) 2.725 2.264 ( 0.611 0.353 2.682) 2.773 2.293 ( 0.139 0.080 -3.100) 3.105 2.297 ( 0.692 0.400 -4.206) 4.282 2.382 ( 2.126 1.227 4.340) 4.986 2.408 ( -3.834 -2.214 4.044) 5.996 2.422 ( -4.155 -2.399 1.859) 5.145 2.450 ( -2.606 -1.505 1.342) 3.295 2.508 ( 0.961 0.555 4.082) 4.230 2.538 ( -2.142 -1.237 4.624) 5.244 2.550 ( -1.338 -0.772 6.380) 6.564 2.571 ( 0.919 0.531 4.439) 4.564 2.576 ( -0.563 -0.325 0.208) 0.683 2.605 ( 0.908 0.524 6.152) 6.241 2.625 ( 0.396 0.228 -1.949) 2.002 2.652 ( 2.631 1.519 0.229) 3.047 2.658 ( 3.492 2.016 2.293) 4.639 2.713 ( 0.817 0.472 1.801) 2.033 2.732 ( 2.261 1.305 1.813) 3.179 2.735 ( -1.050 -0.606 5.367) 5.502 2.775 ( 2.914 1.683 2.639) 4.277 2.778 ( 1.385 0.800 2.686) 3.126 2.833 ( -0.564 -0.326 3.440) 3.502 2.872 ( 0.211 0.122 2.834) 2.844 2.903 ( -1.463 -0.845 0.201) 1.702 2.916 ( -0.066 -0.038 -0.816) 0.819 2.934 ( -0.004 -0.002 2.228) 2.228 2.937 ( -0.135 -0.078 3.091) 3.095 2.949 ( -0.955 -0.551 3.309) 3.488 2.964 ( 1.662 0.960 -1.047) 2.186 2.975 ( -0.268 -0.155 -6.238) 6.245 3.017 ( 1.947 1.124 1.473) 2.688 3.022 ( 1.897 1.095 4.422) 4.935 3.063 ( -1.747 -1.009 1.226) 2.361 3.070 ( -1.214 -0.701 2.405) 2.783 3.109 ( -1.066 -0.615 -6.332) 6.451 3.110 ( -0.890 -0.514 -4.044) 4.172 3.140 ( -0.170 -0.098 -6.320) 6.323 3.161 ( 0.403 0.233 0.312) 0.560 3.204 ( -1.423 -0.822 -4.021) 4.344 3.204 ( 0.294 0.170 -0.816) 0.884 3.229 ( 0.326 0.188 1.720) 1.761 3.235 ( -0.475 -0.274 1.839) 1.920 3.246 ( -0.559 -0.323 -1.761) 1.876 3.258 ( 0.317 0.183 -1.971) 2.005 3.263 ( 0.955 0.551 -1.367) 1.756 3.304 ( -2.216 -1.280 -0.653) 2.641 3.316 ( -1.232 -0.711 -4.770) 4.978 3.319 ( 2.803 1.619 -1.930) 3.769 3.333 ( -0.992 -0.573 -3.635) 3.811 3.353 ( -0.572 -0.330 -0.355) 0.750 3.358 ( 0.766 0.442 -0.260) 0.922 3.370 ( 0.789 0.456 0.139) 0.922 3.384 ( 2.347 1.355 -0.382) 2.736 3.397 ( 1.506 0.869 -2.997) 3.465 3.407 ( 0.487 0.281 -0.886) 1.050 3.413 ( 1.359 0.785 0.684) 1.712 3.431 ( 0.582 0.336 -1.960) 2.072 3.464 ( 0.365 0.210 -1.388) 1.450 3.497 ( 0.281 0.162 1.107) 1.154 3.506 ( 0.812 0.469 0.407) 1.022 3.513 ( -1.017 -0.587 1.528) 1.927 3.543 ( -2.082 -1.202 4.234) 4.869 3.544 ( 0.680 0.393 -0.764) 1.096 3.556 ( -2.114 -1.221 -0.551) 2.503 3.586 ( -0.477 -0.275 2.149) 2.218 3.605 ( -0.078 -0.045 5.804) 5.804 3.609 ( -0.246 -0.142 1.842) 1.863 3.615 ( -1.088 -0.628 -1.014) 1.614 3.678 ( -0.803 -0.464 3.884) 3.994 3.683 ( -3.042 -1.756 2.997) 4.617 3.714 ( -0.536 -0.309 1.340) 1.476 3.746 ( 1.368 0.790 2.484) 2.944 3.792 ( 2.341 1.351 2.011) 3.369 3.837 ( 0.395 0.228 1.219) 1.301 3.847 ( 0.587 0.339 -0.433) 0.804 4.010 ( -2.451 -1.415 0.171) 2.836 4.145 ( -0.633 -0.366 -3.059) 3.145 4.173 ( -0.901 -0.520 -1.286) 1.654 4.222 ( 1.094 0.632 -1.080) 1.662 4.233 ( 0.679 0.392 -2.435) 2.558 4.297 ( 0.804 0.464 -3.754) 3.867 4.375 ( 0.559 0.323 -2.967) 3.036 4.417 ( 2.458 1.419 -2.385) 3.707 4.573 ( -1.489 -0.860 -1.674) 2.400 4.585 ( -0.659 -0.381 -0.558) 0.944 4.601 ( -0.203 -0.117 -1.197) 1.220 4.615 ( 0.327 0.189 -1.795) 1.834 4.640 ( 0.051 0.030 -1.595) 1.596 4.727 ( 0.283 0.163 -1.464) 1.500 5.099 ( -0.342 -0.198 0.145) 0.421 5.108 ( 0.198 0.114 -0.101) 0.249 5.116 ( 0.119 0.069 -0.125) 0.186 5.135 ( 0.889 0.513 -1.330) 1.680 5.261 ( -0.273 -0.158 0.040) 0.318 5.273 ( -0.036 -0.021 -0.132) 0.138 ======================= Grid point 21 (7/16) ======================= q-point: (-0.50 0.00 0.17) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 0.00e+00 0.00e+00 2.11e-04 2.11e-04 2.11e-04 2.11e-04 2.11e-04 2.11e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 Number of triplets: 21 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.742 ( -0.000 -0.000 0.295) 0.295 0.762 ( 0.000 0.000 8.547) 8.547 0.762 ( 0.000 0.000 6.656) 6.656 0.835 ( -0.000 -0.000 7.030) 7.030 1.003 ( 0.000 0.000 -5.003) 5.003 1.090 ( 0.000 0.000 7.723) 7.723 1.112 ( 0.000 0.000 1.868) 1.868 1.130 ( 0.000 0.000 8.982) 8.982 1.186 ( 0.000 0.000 -0.862) 0.862 1.204 ( 0.000 0.000 2.144) 2.144 1.309 ( 0.000 0.000 -0.503) 0.503 1.350 ( 0.000 0.000 -0.139) 0.139 1.377 ( -0.000 -0.000 3.809) 3.809 1.378 ( 0.000 0.000 -3.773) 3.773 1.419 ( 0.000 0.000 -0.846) 0.846 1.470 ( 0.000 0.000 10.498) 10.498 1.491 ( 0.000 0.000 7.086) 7.086 1.519 ( 0.000 0.000 5.398) 5.398 1.525 ( -0.000 -0.000 0.617) 0.617 1.610 ( 0.000 0.000 6.774) 6.774 1.638 ( -0.000 -0.000 -3.669) 3.669 1.643 ( 0.000 0.000 -1.492) 1.492 1.652 ( 0.000 0.000 9.377) 9.377 1.668 ( 0.000 0.000 0.416) 0.416 1.671 ( 0.000 0.000 -0.166) 0.166 1.673 ( -0.000 -0.000 -0.384) 0.384 1.717 ( 0.000 0.000 2.714) 2.714 1.736 ( 0.000 0.000 0.335) 0.335 1.750 ( 0.000 0.000 -1.172) 1.172 1.788 ( 0.000 0.000 1.129) 1.129 1.838 ( 0.000 0.000 3.259) 3.259 1.846 ( 0.000 0.000 -7.537) 7.537 1.864 ( 0.000 0.000 -2.992) 2.992 1.891 ( 0.000 0.000 -2.421) 2.421 1.916 ( 0.000 0.000 3.765) 3.765 1.941 ( 0.000 0.000 -0.020) 0.020 2.004 ( 0.000 0.000 4.183) 4.183 2.016 ( 0.000 0.000 0.173) 0.173 2.026 ( 0.000 0.000 -4.858) 4.858 2.046 ( 0.000 0.000 4.095) 4.095 2.062 ( 0.000 0.000 6.782) 6.782 2.064 ( -0.000 -0.000 2.640) 2.640 2.098 ( 0.000 0.000 -1.660) 1.660 2.147 ( 0.000 0.000 2.861) 2.861 2.167 ( 0.000 0.000 0.175) 0.175 2.170 ( 0.000 0.000 4.440) 4.440 2.226 ( 0.000 0.000 -4.426) 4.426 2.251 ( -0.000 -0.000 -0.870) 0.870 2.255 ( 0.000 0.000 -3.255) 3.255 2.268 ( 0.000 0.000 -0.724) 0.724 2.296 ( 0.000 0.000 -1.845) 1.845 2.316 ( 0.000 0.000 -7.721) 7.721 2.346 ( 0.000 0.000 -0.534) 0.534 2.372 ( 0.000 0.000 3.208) 3.208 2.397 ( 0.000 0.000 -0.455) 0.455 2.429 ( 0.000 0.000 6.485) 6.485 2.489 ( 0.000 0.000 5.728) 5.728 2.510 ( 0.000 0.000 5.477) 5.477 2.550 ( -0.000 -0.000 2.997) 2.997 2.566 ( 0.000 0.000 4.273) 4.273 2.579 ( 0.000 0.000 -1.516) 1.516 2.621 ( 0.000 0.000 -3.433) 3.433 2.648 ( 0.000 0.000 8.563) 8.563 2.679 ( 0.000 0.000 -1.703) 1.703 2.695 ( 0.000 0.000 2.648) 2.648 2.702 ( -0.000 -0.000 9.572) 9.572 2.727 ( 0.000 0.000 -0.228) 0.228 2.776 ( 0.000 0.000 3.472) 3.472 2.804 ( 0.000 0.000 1.442) 1.442 2.839 ( 0.000 0.000 3.433) 3.433 2.844 ( -0.000 -0.000 1.752) 1.752 2.883 ( -0.000 -0.000 3.833) 3.833 2.889 ( 0.000 0.000 -0.444) 0.444 2.892 ( 0.000 0.000 0.864) 0.864 2.914 ( 0.000 0.000 1.575) 1.575 2.929 ( 0.000 0.000 -0.048) 0.048 2.940 ( 0.000 0.000 2.729) 2.729 2.981 ( 0.000 0.000 6.331) 6.331 2.991 ( 0.000 0.000 -0.819) 0.819 3.016 ( -0.000 -0.000 -6.424) 6.424 3.040 ( 0.000 0.000 7.087) 7.087 3.045 ( 0.000 0.000 0.271) 0.271 3.061 ( 0.000 0.000 -0.365) 0.365 3.097 ( 0.000 0.000 -2.416) 2.416 3.113 ( 0.000 0.000 -7.058) 7.058 3.153 ( 0.000 0.000 0.427) 0.427 3.154 ( -0.000 -0.000 -6.267) 6.267 3.158 ( 0.000 0.000 -5.518) 5.518 3.214 ( 0.000 0.000 -0.330) 0.330 3.217 ( -0.000 -0.000 3.730) 3.730 3.233 ( 0.000 0.000 0.663) 0.663 3.234 ( 0.000 0.000 -0.647) 0.647 3.269 ( 0.000 0.000 -1.706) 1.706 3.276 ( 0.000 0.000 -0.535) 0.535 3.294 ( -0.000 -0.000 -3.044) 3.044 3.303 ( 0.000 0.000 -8.149) 8.149 3.318 ( 0.000 0.000 -2.459) 2.459 3.329 ( 0.000 0.000 3.676) 3.676 3.343 ( 0.000 0.000 -3.421) 3.421 3.376 ( 0.000 0.000 -3.136) 3.136 3.378 ( 0.000 0.000 3.112) 3.112 3.396 ( 0.000 0.000 1.567) 1.567 3.396 ( 0.000 0.000 -2.614) 2.614 3.438 ( 0.000 0.000 -1.891) 1.891 3.454 ( 0.000 0.000 0.478) 0.478 3.462 ( 0.000 0.000 2.136) 2.136 3.467 ( 0.000 0.000 5.458) 5.458 3.491 ( 0.000 0.000 -1.423) 1.423 3.506 ( 0.000 0.000 1.195) 1.195 3.521 ( 0.000 0.000 -0.836) 0.836 3.523 ( 0.000 0.000 -0.389) 0.389 3.545 ( 0.000 0.000 0.510) 0.510 3.559 ( 0.000 0.000 -0.530) 0.530 3.576 ( 0.000 0.000 3.254) 3.254 3.593 ( 0.000 0.000 0.199) 0.199 3.600 ( 0.000 0.000 1.844) 1.844 3.603 ( -0.000 -0.000 -1.582) 1.582 3.619 ( 0.000 0.000 4.648) 4.648 3.648 ( 0.000 0.000 5.009) 5.009 3.728 ( 0.000 0.000 0.667) 0.667 3.774 ( 0.000 0.000 2.271) 2.271 3.816 ( 0.000 0.000 -0.150) 0.150 3.847 ( 0.000 0.000 4.954) 4.954 3.848 ( 0.000 0.000 -1.564) 1.564 3.978 ( 0.000 0.000 0.273) 0.273 4.142 ( 0.000 0.000 -3.805) 3.805 4.159 ( 0.000 0.000 -0.918) 0.918 4.239 ( 0.000 0.000 -2.515) 2.515 4.239 ( 0.000 0.000 -2.048) 2.048 4.299 ( 0.000 0.000 -1.816) 1.816 4.381 ( 0.000 0.000 -5.479) 5.479 4.464 ( 0.000 0.000 -3.832) 3.832 4.542 ( 0.000 0.000 -0.802) 0.802 4.574 ( 0.000 0.000 1.666) 1.666 4.601 ( 0.000 0.000 -1.879) 1.879 4.620 ( 0.000 0.000 -1.849) 1.849 4.639 ( 0.000 0.000 -2.153) 2.153 4.732 ( 0.000 0.000 -1.070) 1.070 5.095 ( 0.000 0.000 0.251) 0.251 5.111 ( 0.000 0.000 -0.162) 0.162 5.117 ( 0.000 0.000 -0.139) 0.139 5.145 ( 0.000 0.000 -1.245) 1.245 5.257 ( 0.000 0.000 0.086) 0.086 5.272 ( 0.000 0.000 -0.152) 0.152 ======================= Grid point 25 (8/16) ======================= q-point: ( 0.25 0.25 0.17) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 0.00e+00 0.00e+00 2.11e-04 2.11e-04 2.11e-04 2.11e-04 2.11e-04 2.11e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 Number of triplets: 30 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.685 ( 6.382 11.053 5.379) 13.850 0.714 ( 7.235 12.531 7.777) 16.427 0.890 ( -2.676 -4.635 3.617) 6.460 0.909 ( -3.422 -5.928 -1.164) 6.943 0.956 ( -4.256 -7.371 5.270) 10.011 0.997 ( -3.042 -5.270 3.865) 7.209 1.112 ( 0.387 0.669 5.635) 5.688 1.127 ( 0.009 0.015 7.878) 7.878 1.189 ( 0.110 0.191 -0.827) 0.856 1.212 ( 5.290 9.162 3.439) 11.124 1.299 ( 0.522 0.904 -3.442) 3.597 1.340 ( 0.846 1.465 -0.173) 1.700 1.369 ( 0.570 0.987 -1.694) 2.042 1.408 ( 2.167 3.754 2.226) 4.873 1.444 ( 1.088 1.885 -0.408) 2.214 1.471 ( -1.186 -2.055 9.139) 9.442 1.495 ( 0.807 1.397 6.695) 6.887 1.506 ( 0.429 0.744 2.804) 2.932 1.564 ( 1.219 2.111 5.205) 5.747 1.600 ( -0.301 -0.521 -1.406) 1.529 1.617 ( -1.042 -1.805 2.334) 3.129 1.644 ( 1.935 3.351 0.711) 3.935 1.644 ( -1.669 -2.892 -4.087) 5.278 1.675 ( 1.230 2.130 -1.582) 2.924 1.705 ( -0.570 -0.987 1.839) 2.164 1.706 ( -0.267 -0.463 2.086) 2.153 1.738 ( -0.773 -1.338 7.324) 7.485 1.742 ( -0.371 -0.643 -0.869) 1.143 1.778 ( -3.303 -5.720 3.665) 7.554 1.802 ( 0.526 0.912 1.492) 1.826 1.814 ( -1.351 -2.340 0.211) 2.711 1.827 ( -2.880 -4.988 2.703) 6.363 1.851 ( -0.633 -1.096 2.054) 2.412 1.883 ( -0.499 -0.864 -0.975) 1.395 1.889 ( 0.230 0.398 -6.676) 6.692 1.901 ( -0.892 -1.546 -0.595) 1.882 1.966 ( 1.148 1.989 0.353) 2.323 1.980 ( 0.703 1.217 5.227) 5.412 2.023 ( 0.529 0.917 0.530) 1.184 2.056 ( -2.248 -3.893 0.579) 4.533 2.066 ( -0.178 -0.307 2.425) 2.451 2.081 ( -0.317 -0.549 2.325) 2.410 2.109 ( -1.690 -2.927 2.840) 4.415 2.127 ( 0.140 0.243 -1.409) 1.437 2.179 ( -1.184 -2.051 -3.308) 4.068 2.187 ( -1.470 -2.545 0.683) 3.017 2.214 ( 1.515 2.624 0.085) 3.032 2.236 ( 1.414 2.450 0.226) 2.838 2.237 ( 0.009 0.016 -1.302) 1.302 2.288 ( 0.145 0.252 -3.408) 3.420 2.308 ( 1.119 1.939 0.706) 2.347 2.339 ( 0.757 1.311 -5.750) 5.946 2.347 ( -0.048 -0.083 3.883) 3.885 2.354 ( -1.775 -3.074 -1.151) 3.732 2.424 ( -1.791 -3.103 -2.657) 4.460 2.452 ( 1.817 3.147 5.136) 6.292 2.509 ( -0.778 -1.348 4.791) 5.037 2.518 ( -0.275 -0.477 2.792) 2.846 2.542 ( -0.208 -0.360 4.251) 4.271 2.556 ( -0.753 -1.305 1.622) 2.214 2.593 ( -0.254 -0.439 4.734) 4.761 2.598 ( -0.163 -0.282 1.384) 1.422 2.656 ( 2.094 3.628 5.065) 6.573 2.681 ( 1.590 2.754 -2.165) 3.847 2.688 ( 0.013 0.022 2.705) 2.705 2.713 ( 0.488 0.846 1.072) 1.450 2.726 ( -0.692 -1.199 6.314) 6.464 2.740 ( -0.076 -0.132 4.518) 4.521 2.804 ( 1.273 2.205 1.202) 2.815 2.825 ( -1.072 -1.856 2.729) 3.470 2.831 ( 1.383 2.396 2.048) 3.442 2.896 ( 1.000 1.731 1.212) 2.338 2.897 ( 0.419 0.726 0.774) 1.141 2.901 ( -1.504 -2.605 1.004) 3.171 2.928 ( -0.223 -0.387 0.852) 0.962 2.941 ( -0.320 -0.554 3.170) 3.234 2.951 ( 0.448 0.776 2.821) 2.960 2.958 ( -0.276 -0.478 1.840) 1.922 2.990 ( 0.507 0.878 -1.027) 1.443 3.014 ( -0.069 -0.120 0.619) 0.634 3.023 ( -0.598 -1.036 5.456) 5.586 3.029 ( -1.011 -1.750 -1.995) 2.840 3.084 ( 0.716 1.241 0.919) 1.702 3.095 ( -0.065 -0.113 -5.520) 5.521 3.112 ( -0.471 -0.815 -4.870) 4.960 3.140 ( 1.084 1.877 -6.269) 6.633 3.162 ( -0.175 -0.304 -0.892) 0.959 3.185 ( -0.486 -0.842 -3.594) 3.723 3.206 ( -0.382 -0.661 -2.161) 2.292 3.221 ( -0.339 -0.588 3.644) 3.706 3.225 ( -0.308 -0.533 0.904) 1.093 3.246 ( -0.074 -0.127 -1.433) 1.440 3.261 ( 0.581 1.006 -2.104) 2.403 3.266 ( -0.849 -1.470 -0.551) 1.785 3.281 ( 0.378 0.655 -1.195) 1.415 3.312 ( 0.273 0.473 -4.069) 4.105 3.326 ( -0.214 -0.371 -3.886) 3.910 3.327 ( -0.060 -0.104 0.186) 0.221 3.349 ( -0.678 -1.175 0.236) 1.377 3.363 ( 0.092 0.159 -2.311) 2.318 3.376 ( 0.356 0.616 0.380) 0.806 3.391 ( -0.312 -0.540 -0.580) 0.852 3.404 ( -0.681 -1.180 1.795) 2.253 3.433 ( 1.689 2.926 -1.267) 3.609 3.441 ( 0.311 0.538 -1.800) 1.904 3.462 ( 1.538 2.664 3.052) 4.334 3.490 ( -0.108 -0.186 -0.437) 0.487 3.497 ( 0.676 1.171 1.486) 2.009 3.501 ( -0.026 -0.044 1.440) 1.441 3.522 ( -0.761 -1.318 -0.852) 1.744 3.527 ( 0.823 1.426 -0.216) 1.661 3.538 ( 0.481 0.833 0.829) 1.270 3.548 ( -0.773 -1.339 -0.411) 1.600 3.581 ( 0.219 0.379 3.055) 3.086 3.582 ( -0.411 -0.711 1.942) 2.108 3.599 ( -0.428 -0.742 -0.875) 1.225 3.621 ( -1.467 -2.540 0.876) 3.061 3.629 ( 0.169 0.292 3.294) 3.312 3.642 ( -0.815 -1.411 4.250) 4.552 3.743 ( 0.854 1.479 1.743) 2.440 3.763 ( 0.288 0.499 1.681) 1.777 3.823 ( 0.538 0.931 1.097) 1.536 3.835 ( 0.070 0.122 1.959) 1.964 3.848 ( -0.401 -0.695 0.702) 1.066 3.978 ( -0.549 -0.952 0.377) 1.162 4.147 ( 0.273 0.474 -3.326) 3.371 4.171 ( -0.148 -0.255 -1.459) 1.488 4.180 ( -0.823 -1.425 -1.444) 2.189 4.294 ( -0.158 -0.274 -2.830) 2.848 4.300 ( 1.625 2.814 -3.123) 4.507 4.364 ( -0.742 -1.285 -4.196) 4.451 4.461 ( 1.151 1.994 -3.545) 4.227 4.560 ( -0.210 -0.363 -0.891) 0.985 4.577 ( -0.408 -0.706 -1.713) 1.897 4.579 ( -0.429 -0.743 1.024) 1.336 4.627 ( 0.292 0.507 -1.986) 2.070 4.638 ( -0.130 -0.225 -2.034) 2.051 4.732 ( 0.101 0.174 -1.048) 1.068 5.098 ( -0.043 -0.075 0.182) 0.201 5.102 ( -0.098 -0.170 0.140) 0.241 5.128 ( 0.321 0.556 -0.504) 0.816 5.140 ( -0.043 -0.075 -1.115) 1.119 5.257 ( -0.097 -0.169 0.089) 0.214 5.272 ( -0.012 -0.020 -0.152) 0.154 ======================= Grid point 38 (9/16) ======================= q-point: ( 0.00 0.00 0.33) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 0.00e+00 0.00e+00 2.11e-04 2.11e-04 2.11e-04 2.11e-04 2.11e-04 2.11e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 Number of triplets: 16 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.690 ( 0.000 0.000 18.344) 18.344 0.690 ( 0.000 -0.000 18.344) 18.344 0.984 ( 0.000 -0.000 -0.589) 0.589 0.984 ( 0.000 0.000 -0.589) 0.589 1.103 ( 0.000 0.000 21.605) 21.605 1.131 ( 0.000 0.000 -4.159) 4.159 1.131 ( 0.000 0.000 -4.159) 4.159 1.178 ( -0.000 0.000 -5.930) 5.930 1.178 ( 0.000 0.000 -5.930) 5.930 1.244 ( -0.000 0.000 3.116) 3.116 1.341 ( -0.000 -0.000 3.408) 3.408 1.341 ( -0.000 0.000 3.408) 3.408 1.378 ( 0.000 0.000 -0.268) 0.268 1.405 ( -0.000 -0.000 -3.785) 3.785 1.405 ( 0.000 -0.000 -3.785) 3.785 1.456 ( 0.000 -0.000 9.297) 9.297 1.499 ( 0.000 -0.000 -7.441) 7.441 1.513 ( 0.000 0.000 -0.727) 0.727 1.513 ( 0.000 0.000 -0.727) 0.727 1.518 ( 0.000 -0.000 4.453) 4.453 1.518 ( 0.000 -0.000 4.453) 4.453 1.589 ( 0.000 -0.000 3.892) 3.892 1.727 ( 0.000 0.000 0.014) 0.014 1.727 ( -0.000 0.000 0.014) 0.014 1.755 ( 0.000 -0.000 5.763) 5.763 1.756 ( 0.000 0.000 3.735) 3.735 1.757 ( 0.000 0.000 -2.760) 2.760 1.757 ( 0.000 0.000 -2.760) 2.760 1.775 ( -0.000 0.000 2.220) 2.220 1.775 ( 0.000 0.000 2.220) 2.220 1.808 ( 0.000 -0.000 -8.140) 8.140 1.816 ( 0.000 -0.000 -0.659) 0.659 1.816 ( 0.000 -0.000 -0.659) 0.659 1.841 ( -0.000 0.000 -9.261) 9.261 1.929 ( 0.000 0.000 0.553) 0.553 1.929 ( 0.000 0.000 0.553) 0.553 2.005 ( 0.000 0.000 -2.349) 2.349 2.105 ( 0.000 0.000 -2.803) 2.803 2.105 ( 0.000 0.000 -2.803) 2.803 2.114 ( 0.000 0.000 3.479) 3.479 2.163 ( 0.000 0.000 -2.556) 2.556 2.163 ( -0.000 0.000 -2.556) 2.556 2.167 ( 0.000 0.000 -1.345) 1.345 2.167 ( 0.000 -0.000 -1.345) 1.345 2.231 ( -0.000 -0.000 2.202) 2.202 2.254 ( -0.000 0.000 5.261) 5.261 2.254 ( 0.000 0.000 5.261) 5.261 2.254 ( 0.000 -0.000 5.201) 5.201 2.254 ( 0.000 0.000 5.201) 5.201 2.256 ( -0.000 -0.000 2.216) 2.216 2.301 ( 0.000 -0.000 -8.415) 8.415 2.327 ( 0.000 0.000 -0.826) 0.826 2.422 ( 0.000 -0.000 6.566) 6.566 2.505 ( 0.000 0.000 1.146) 1.146 2.531 ( 0.000 0.000 -0.231) 0.231 2.583 ( -0.000 -0.000 -0.624) 0.624 2.603 ( 0.000 0.000 7.451) 7.451 2.603 ( -0.000 0.000 7.451) 7.451 2.621 ( 0.000 0.000 2.141) 2.141 2.621 ( 0.000 0.000 2.141) 2.141 2.662 ( 0.000 0.000 3.604) 3.604 2.662 ( 0.000 0.000 3.604) 3.604 2.679 ( -0.000 0.000 5.301) 5.301 2.679 ( -0.000 -0.000 5.301) 5.301 2.756 ( 0.000 0.000 -0.403) 0.403 2.756 ( -0.000 -0.000 -0.403) 0.403 2.757 ( -0.000 0.000 -5.143) 5.143 2.764 ( 0.000 0.000 -1.364) 1.364 2.764 ( 0.000 0.000 -1.364) 1.364 2.774 ( 0.000 0.000 6.573) 6.573 2.811 ( 0.000 0.000 14.770) 14.770 2.860 ( 0.000 -0.000 -0.666) 0.666 2.860 ( 0.000 0.000 -0.666) 0.666 2.878 ( 0.000 0.000 -5.315) 5.315 2.945 ( -0.000 0.000 1.158) 1.158 2.945 ( 0.000 0.000 1.158) 1.158 2.946 ( 0.000 0.000 -0.686) 0.686 2.946 ( 0.000 0.000 -0.686) 0.686 3.016 ( 0.000 -0.000 -3.166) 3.166 3.016 ( 0.000 0.000 -3.166) 3.166 3.080 ( 0.000 0.000 1.097) 1.097 3.080 ( -0.000 0.000 1.097) 1.097 3.098 ( -0.000 0.000 7.487) 7.487 3.105 ( 0.000 0.000 -0.020) 0.020 3.105 ( 0.000 0.000 -0.020) 0.020 3.134 ( -0.000 0.000 1.861) 1.861 3.169 ( 0.000 -0.000 -11.425) 11.425 3.178 ( 0.000 -0.000 4.120) 4.120 3.189 ( -0.000 -0.000 -1.750) 1.750 3.189 ( 0.000 -0.000 -1.750) 1.750 3.193 ( 0.000 -0.000 -3.335) 3.335 3.193 ( 0.000 0.000 -3.335) 3.335 3.220 ( -0.000 -0.000 0.426) 0.426 3.220 ( 0.000 0.000 0.426) 0.426 3.242 ( -0.000 0.000 -3.130) 3.130 3.288 ( 0.000 0.000 -0.988) 0.988 3.302 ( 0.000 0.000 -2.654) 2.654 3.302 ( -0.000 0.000 -2.654) 2.654 3.319 ( 0.000 0.000 -1.031) 1.031 3.319 ( 0.000 -0.000 -1.031) 1.031 3.347 ( 0.000 0.000 -5.141) 5.141 3.373 ( 0.000 0.000 2.480) 2.480 3.373 ( -0.000 0.000 2.480) 2.480 3.392 ( -0.000 0.000 -3.858) 3.858 3.396 ( -0.000 0.000 4.122) 4.122 3.396 ( 0.000 0.000 4.122) 4.122 3.421 ( 0.000 -0.000 1.557) 1.557 3.499 ( 0.000 0.000 1.140) 1.140 3.513 ( 0.000 0.000 -2.326) 2.326 3.534 ( 0.000 -0.000 3.305) 3.305 3.534 ( 0.000 -0.000 3.305) 3.305 3.574 ( 0.000 0.000 1.694) 1.694 3.586 ( 0.000 0.000 -1.664) 1.664 3.627 ( 0.000 -0.000 -1.379) 1.379 3.627 ( 0.000 0.000 -1.379) 1.379 3.636 ( 0.000 -0.000 -0.902) 0.902 3.636 ( -0.000 0.000 -0.902) 0.902 3.726 ( -0.000 -0.000 -2.742) 2.742 3.759 ( 0.000 0.000 4.809) 4.809 3.759 ( 0.000 -0.000 4.809) 4.809 3.817 ( 0.000 0.000 -1.370) 1.370 3.817 ( 0.000 0.000 -1.370) 1.370 3.883 ( 0.000 0.000 5.026) 5.026 3.894 ( 0.000 0.000 8.918) 8.918 4.041 ( 0.000 -0.000 0.125) 0.125 4.142 ( 0.000 0.000 -2.434) 2.434 4.142 ( 0.000 -0.000 -2.434) 2.434 4.178 ( 0.000 -0.000 -0.021) 0.021 4.184 ( 0.000 0.000 -1.917) 1.917 4.184 ( 0.000 -0.000 -1.917) 1.917 4.306 ( 0.000 -0.000 -6.542) 6.542 4.327 ( 0.000 0.000 -4.424) 4.424 4.558 ( -0.000 -0.000 -1.549) 1.549 4.558 ( 0.000 -0.000 -1.549) 1.549 4.573 ( 0.000 0.000 -1.907) 1.907 4.573 ( -0.000 -0.000 -1.907) 1.907 4.639 ( 0.000 0.000 0.811) 0.811 4.686 ( 0.000 0.000 -1.757) 1.757 5.107 ( 0.000 0.000 0.108) 0.108 5.107 ( 0.000 -0.000 0.108) 0.108 5.112 ( 0.000 0.000 -0.092) 0.092 5.112 ( 0.000 -0.000 -0.092) 0.092 5.266 ( 0.000 -0.000 0.059) 0.059 5.271 ( 0.000 0.000 -0.167) 0.167 ======================= Grid point 39 (10/16) ======================= q-point: ( 0.25 0.00 0.33) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 0.00e+00 0.00e+00 2.11e-04 2.11e-04 2.11e-04 2.11e-04 2.11e-04 2.11e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 Number of triplets: 32 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.749 ( 4.294 2.479 15.400) 16.179 0.774 ( 6.536 3.773 15.647) 17.372 0.958 ( -1.615 -0.932 -0.856) 2.052 0.961 ( -0.767 -0.443 1.268) 1.546 1.139 ( -1.516 -0.875 1.019) 2.025 1.148 ( -2.995 -1.729 -1.473) 3.759 1.170 ( 1.181 0.682 -3.396) 3.660 1.175 ( 1.739 1.004 -0.107) 2.010 1.196 ( 4.390 2.534 3.149) 5.967 1.220 ( -2.167 -1.251 2.957) 3.874 1.277 ( -4.967 -2.868 4.652) 7.385 1.353 ( 1.498 0.865 4.869) 5.167 1.371 ( 0.971 0.560 1.429) 1.816 1.389 ( 2.546 1.470 2.197) 3.670 1.409 ( 0.004 0.002 1.668) 1.668 1.448 ( 0.776 0.448 -4.820) 4.902 1.452 ( 1.006 0.581 -4.078) 4.240 1.523 ( 0.010 0.006 -1.765) 1.765 1.547 ( 2.043 1.179 0.366) 2.387 1.603 ( 3.389 1.956 0.567) 3.954 1.605 ( 2.747 1.586 4.191) 5.256 1.622 ( 1.113 0.643 0.405) 1.348 1.657 ( -3.305 -1.908 -3.531) 5.199 1.706 ( -1.058 -0.611 -2.377) 2.672 1.720 ( -1.041 -0.601 2.119) 2.437 1.722 ( -1.421 -0.821 0.080) 1.643 1.734 ( -2.284 -1.319 -0.325) 2.657 1.774 ( 0.091 0.053 -0.253) 0.274 1.779 ( -0.467 -0.270 1.242) 1.354 1.779 ( -0.537 -0.310 0.716) 0.947 1.808 ( -0.128 -0.074 -4.634) 4.636 1.820 ( 1.671 0.965 -1.132) 2.238 1.865 ( 5.310 3.066 2.841) 6.757 1.899 ( -1.580 -0.912 0.537) 1.902 1.916 ( 1.153 0.666 0.266) 1.358 1.972 ( -0.732 -0.422 -2.370) 2.516 2.004 ( 3.753 2.167 -1.442) 4.567 2.062 ( -4.642 -2.680 1.099) 5.471 2.073 ( -1.971 -1.138 -2.366) 3.283 2.120 ( 2.968 1.714 4.455) 5.620 2.135 ( -3.083 -1.780 -0.684) 3.625 2.148 ( -1.039 -0.600 -2.184) 2.492 2.154 ( -0.876 -0.506 -1.235) 1.596 2.173 ( 0.078 0.045 -0.701) 0.707 2.200 ( 0.204 0.118 -0.430) 0.490 2.222 ( -1.993 -1.150 0.864) 2.458 2.238 ( -1.382 -0.798 6.507) 6.700 2.240 ( -0.516 -0.298 2.112) 2.194 2.257 ( 0.851 0.491 3.546) 3.680 2.267 ( -5.292 -3.055 3.336) 6.962 2.272 ( 0.489 0.282 5.535) 5.564 2.354 ( -3.959 -2.285 4.933) 6.725 2.421 ( -1.758 -1.015 1.459) 2.500 2.431 ( 6.720 3.880 -3.251) 8.413 2.459 ( -4.373 -2.525 0.500) 5.074 2.491 ( -5.694 -3.287 1.417) 6.726 2.575 ( -2.415 -1.395 -1.184) 3.030 2.581 ( -0.911 -0.526 3.943) 4.081 2.621 ( -2.118 -1.223 3.341) 4.141 2.630 ( -0.989 -0.571 4.479) 4.622 2.645 ( -1.995 -1.152 5.646) 6.097 2.649 ( -0.888 -0.513 2.171) 2.401 2.674 ( 0.791 0.457 3.809) 3.917 2.697 ( 2.889 1.668 2.428) 4.126 2.771 ( 1.694 0.978 2.360) 3.065 2.780 ( 0.924 0.533 1.677) 1.987 2.792 ( 1.125 0.650 -4.454) 4.640 2.800 ( 3.506 2.024 0.643) 4.099 2.824 ( 2.223 1.283 8.969) 9.329 2.835 ( 2.529 1.460 3.239) 4.361 2.840 ( 1.934 1.116 4.178) 4.737 2.863 ( 1.451 0.838 -0.486) 1.744 2.878 ( 2.277 1.314 -0.738) 2.730 2.914 ( 0.730 0.421 -1.113) 1.396 2.927 ( -0.641 -0.370 0.441) 0.861 2.942 ( -0.118 -0.068 0.252) 0.287 2.953 ( 0.260 0.150 0.796) 0.851 2.957 ( -0.519 -0.300 -2.149) 2.231 2.975 ( -1.254 -0.724 0.228) 1.466 2.981 ( -1.995 -1.152 -4.925) 5.437 3.032 ( -2.608 -1.506 -0.953) 3.159 3.055 ( -1.709 -0.987 0.823) 2.138 3.087 ( -0.675 -0.390 2.825) 2.931 3.101 ( -0.114 -0.066 1.256) 1.263 3.127 ( 1.265 0.730 3.193) 3.511 3.130 ( -1.449 -0.837 -3.111) 3.533 3.154 ( 0.009 0.005 -5.182) 5.182 3.177 ( -0.769 -0.444 -1.250) 1.533 3.180 ( -1.740 -1.005 -3.560) 4.088 3.203 ( 0.969 0.560 0.489) 1.222 3.205 ( 0.688 0.397 -2.911) 3.018 3.217 ( 0.675 0.390 -0.544) 0.951 3.230 ( 1.176 0.679 1.501) 2.024 3.254 ( 0.458 0.265 -1.313) 1.415 3.259 ( 2.380 1.374 -2.516) 3.726 3.281 ( -0.846 -0.488 -1.309) 1.633 3.284 ( -1.053 -0.608 -2.137) 2.459 3.297 ( 0.122 0.070 0.611) 0.627 3.315 ( -0.185 -0.107 -1.780) 1.793 3.338 ( 2.516 1.452 -1.498) 3.268 3.346 ( -0.716 -0.414 -3.187) 3.293 3.362 ( -0.162 -0.093 -1.061) 1.077 3.375 ( 0.009 0.005 -1.766) 1.766 3.377 ( 0.602 0.348 -2.402) 2.501 3.418 ( -0.136 -0.079 0.248) 0.293 3.421 ( 2.224 1.284 6.374) 6.872 3.465 ( 2.154 1.244 1.783) 3.061 3.504 ( 0.363 0.209 1.783) 1.832 3.510 ( -0.595 -0.343 -0.847) 1.091 3.534 ( 0.341 0.197 1.779) 1.822 3.539 ( -0.575 -0.332 1.595) 1.728 3.547 ( 0.170 0.098 0.726) 0.752 3.559 ( -2.774 -1.602 -1.114) 3.391 3.581 ( -0.502 -0.290 -2.109) 2.187 3.613 ( 0.387 0.223 0.883) 0.989 3.650 ( -0.013 -0.008 0.032) 0.036 3.697 ( 1.976 1.141 2.177) 3.154 3.735 ( -0.826 -0.477 2.543) 2.716 3.767 ( 1.296 0.748 2.811) 3.185 3.774 ( 0.055 0.032 2.248) 2.249 3.797 ( -1.095 -0.632 2.137) 2.484 3.823 ( -0.884 -0.510 2.957) 3.128 3.874 ( 2.133 1.231 1.799) 3.050 3.895 ( -0.220 -0.127 6.192) 6.197 4.008 ( -2.448 -1.414 0.388) 2.854 4.112 ( -1.027 -0.593 0.228) 1.207 4.142 ( 0.090 0.052 -1.636) 1.639 4.183 ( -0.423 -0.244 -2.385) 2.435 4.186 ( 0.054 0.031 -2.348) 2.349 4.211 ( 1.097 0.633 -4.358) 4.539 4.286 ( -1.414 -0.817 -6.880) 7.071 4.338 ( 0.897 0.518 -6.087) 6.175 4.543 ( -0.903 -0.521 -1.012) 1.453 4.556 ( -0.000 -0.000 -1.459) 1.459 4.576 ( 0.191 0.110 -2.088) 2.100 4.580 ( 0.489 0.282 -2.145) 2.218 4.634 ( -0.424 -0.245 1.505) 1.583 4.698 ( 0.733 0.423 -1.566) 1.780 5.104 ( -0.166 -0.096 0.303) 0.359 5.108 ( 0.119 0.069 0.090) 0.165 5.113 ( 0.087 0.050 -0.147) 0.179 5.119 ( 0.402 0.232 -0.574) 0.738 5.263 ( -0.204 -0.118 0.119) 0.264 5.269 ( -0.072 -0.041 -0.206) 0.222 ======================= Grid point 40 (11/16) ======================= q-point: (-0.50 0.00 0.33) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 0.00e+00 0.00e+00 2.11e-04 2.11e-04 2.11e-04 2.11e-04 2.11e-04 2.11e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 Number of triplets: 24 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.826 ( 0.000 0.000 8.308) 8.308 0.920 ( 0.000 0.000 2.744) 2.744 0.947 ( 0.000 0.000 9.558) 9.558 0.964 ( 0.000 0.000 8.783) 8.783 0.996 ( 0.000 0.000 8.259) 8.259 1.117 ( 0.000 0.000 -0.560) 0.560 1.162 ( 0.000 0.000 -4.114) 4.114 1.170 ( 0.000 0.000 -1.994) 1.994 1.197 ( 0.000 0.000 2.882) 2.882 1.256 ( 0.000 0.000 1.198) 1.198 1.276 ( 0.000 0.000 -1.273) 1.273 1.379 ( 0.000 0.000 2.422) 2.422 1.380 ( 0.000 0.000 -3.887) 3.887 1.432 ( -0.000 -0.000 3.270) 3.270 1.434 ( 0.000 0.000 9.170) 9.170 1.468 ( 0.000 0.000 -7.656) 7.656 1.475 ( 0.000 0.000 -4.893) 4.893 1.497 ( 0.000 0.000 -4.264) 4.264 1.593 ( 0.000 0.000 -3.410) 3.410 1.599 ( 0.000 0.000 -1.087) 1.087 1.642 ( 0.000 0.000 -1.845) 1.845 1.644 ( 0.000 0.000 1.561) 1.561 1.678 ( 0.000 0.000 3.503) 3.503 1.686 ( 0.000 0.000 -3.130) 3.130 1.694 ( -0.000 -0.000 -3.251) 3.251 1.710 ( 0.000 0.000 -1.049) 1.049 1.724 ( 0.000 0.000 2.206) 2.206 1.759 ( -0.000 -0.000 6.209) 6.209 1.762 ( 0.000 0.000 1.671) 1.671 1.775 ( 0.000 0.000 -5.343) 5.343 1.776 ( -0.000 -0.000 2.643) 2.643 1.868 ( -0.000 -0.000 -2.081) 2.081 1.869 ( 0.000 0.000 3.719) 3.719 1.921 ( 0.000 0.000 7.034) 7.034 1.946 ( -0.000 -0.000 -1.818) 1.818 1.959 ( 0.000 0.000 0.591) 0.591 1.998 ( 0.000 0.000 -2.133) 2.133 2.010 ( 0.000 0.000 4.948) 4.948 2.070 ( 0.000 0.000 -2.017) 2.017 2.072 ( 0.000 0.000 2.462) 2.462 2.141 ( 0.000 0.000 -2.527) 2.527 2.147 ( 0.000 0.000 -0.479) 0.479 2.163 ( -0.000 -0.000 -0.663) 0.663 2.169 ( 0.000 0.000 4.492) 4.492 2.188 ( 0.000 0.000 -2.619) 2.619 2.207 ( 0.000 0.000 8.787) 8.787 2.228 ( 0.000 0.000 1.541) 1.541 2.228 ( -0.000 -0.000 7.738) 7.738 2.230 ( 0.000 0.000 -1.197) 1.197 2.258 ( 0.000 0.000 3.227) 3.227 2.284 ( 0.000 0.000 3.026) 3.026 2.311 ( 0.000 0.000 3.543) 3.543 2.355 ( 0.000 0.000 0.809) 0.809 2.385 ( 0.000 0.000 1.573) 1.573 2.430 ( 0.000 0.000 1.978) 1.978 2.542 ( 0.000 0.000 -4.180) 4.180 2.557 ( -0.000 -0.000 3.489) 3.489 2.560 ( 0.000 0.000 -5.808) 5.808 2.597 ( 0.000 0.000 3.349) 3.349 2.611 ( 0.000 0.000 6.170) 6.170 2.614 ( 0.000 0.000 4.270) 4.270 2.622 ( 0.000 0.000 5.996) 5.996 2.688 ( 0.000 0.000 2.388) 2.388 2.728 ( 0.000 0.000 1.890) 1.890 2.784 ( 0.000 0.000 3.870) 3.870 2.795 ( 0.000 0.000 -9.357) 9.357 2.821 ( 0.000 0.000 1.911) 1.911 2.832 ( 0.000 0.000 8.492) 8.492 2.854 ( 0.000 0.000 2.525) 2.525 2.856 ( 0.000 0.000 -1.226) 1.226 2.882 ( 0.000 0.000 -0.228) 0.228 2.882 ( 0.000 0.000 4.136) 4.136 2.907 ( -0.000 -0.000 3.220) 3.220 2.909 ( 0.000 0.000 0.928) 0.928 2.911 ( 0.000 0.000 -3.297) 3.297 2.949 ( -0.000 -0.000 0.532) 0.532 2.951 ( 0.000 0.000 2.257) 2.257 2.955 ( 0.000 0.000 -2.349) 2.349 2.975 ( 0.000 0.000 -1.148) 1.148 2.984 ( 0.000 0.000 1.728) 1.728 2.988 ( 0.000 0.000 -3.005) 3.005 3.031 ( 0.000 0.000 0.131) 0.131 3.074 ( 0.000 0.000 3.678) 3.678 3.094 ( 0.000 0.000 -4.561) 4.561 3.096 ( 0.000 0.000 0.090) 0.090 3.149 ( 0.000 0.000 3.743) 3.743 3.151 ( 0.000 0.000 -3.796) 3.796 3.155 ( 0.000 0.000 -2.953) 2.953 3.157 ( 0.000 0.000 -3.050) 3.050 3.213 ( 0.000 0.000 1.945) 1.945 3.219 ( 0.000 0.000 -0.547) 0.547 3.237 ( 0.000 0.000 -2.013) 2.013 3.238 ( 0.000 0.000 -0.964) 0.964 3.251 ( 0.000 0.000 -1.353) 1.353 3.271 ( 0.000 0.000 -3.335) 3.335 3.277 ( 0.000 0.000 0.439) 0.439 3.288 ( -0.000 -0.000 1.471) 1.471 3.293 ( 0.000 0.000 2.285) 2.285 3.317 ( 0.000 0.000 -2.559) 2.559 3.328 ( 0.000 0.000 -3.781) 3.781 3.361 ( 0.000 0.000 -0.700) 0.700 3.375 ( 0.000 0.000 -2.771) 2.771 3.387 ( 0.000 0.000 -3.034) 3.034 3.389 ( 0.000 0.000 -3.197) 3.197 3.422 ( -0.000 -0.000 -2.127) 2.127 3.457 ( 0.000 0.000 3.291) 3.291 3.480 ( 0.000 0.000 1.292) 1.292 3.496 ( 0.000 0.000 -0.602) 0.602 3.509 ( 0.000 0.000 0.503) 0.503 3.523 ( 0.000 0.000 -0.179) 0.179 3.526 ( 0.000 0.000 -2.910) 2.910 3.552 ( 0.000 0.000 1.689) 1.689 3.557 ( 0.000 0.000 0.806) 0.806 3.578 ( 0.000 0.000 -1.043) 1.043 3.638 ( -0.000 -0.000 4.679) 4.679 3.669 ( 0.000 0.000 5.564) 5.564 3.671 ( -0.000 -0.000 2.400) 2.400 3.694 ( 0.000 0.000 3.521) 3.521 3.772 ( 0.000 0.000 4.121) 4.121 3.784 ( 0.000 0.000 3.775) 3.775 3.819 ( 0.000 0.000 1.959) 1.959 3.828 ( -0.000 -0.000 3.022) 3.022 3.869 ( 0.000 0.000 5.532) 5.532 3.920 ( 0.000 0.000 1.830) 1.830 3.967 ( 0.000 0.000 -0.984) 0.984 4.100 ( 0.000 0.000 0.325) 0.325 4.145 ( 0.000 0.000 -0.198) 0.198 4.172 ( 0.000 0.000 -3.392) 3.392 4.181 ( 0.000 0.000 -4.454) 4.454 4.229 ( 0.000 0.000 -5.311) 5.311 4.260 ( 0.000 0.000 -6.721) 6.721 4.354 ( 0.000 0.000 -7.845) 7.845 4.530 ( 0.000 0.000 -0.225) 0.225 4.557 ( 0.000 0.000 -1.536) 1.536 4.579 ( 0.000 0.000 -2.195) 2.195 4.589 ( 0.000 0.000 -2.964) 2.964 4.626 ( 0.000 0.000 2.838) 2.838 4.709 ( 0.000 0.000 -1.413) 1.413 5.101 ( 0.000 0.000 0.447) 0.447 5.110 ( 0.000 0.000 0.035) 0.035 5.115 ( 0.000 0.000 -0.151) 0.151 5.124 ( 0.000 0.000 -0.880) 0.880 5.259 ( 0.000 0.000 0.184) 0.184 5.268 ( 0.000 0.000 -0.245) 0.245 ======================= Grid point 44 (12/16) ======================= q-point: ( 0.25 0.25 0.33) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 0.00e+00 0.00e+00 2.11e-04 2.11e-04 2.11e-04 2.11e-04 2.11e-04 2.11e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 Number of triplets: 32 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.826 ( 2.226 3.856 9.323) 10.331 0.902 ( 0.812 1.406 4.233) 4.533 0.915 ( 2.513 4.352 9.787) 11.002 0.982 ( 1.154 1.998 5.605) 6.062 1.089 ( -2.594 -4.492 4.643) 6.962 1.096 ( -2.920 -5.058 7.385) 9.415 1.134 ( -1.214 -2.103 -3.700) 4.426 1.144 ( -1.509 -2.613 -4.027) 5.032 1.212 ( -0.194 -0.335 4.298) 4.315 1.260 ( 1.256 2.175 -1.336) 2.845 1.260 ( 1.346 2.331 -0.298) 2.709 1.371 ( 1.370 2.374 3.399) 4.366 1.390 ( 0.767 1.329 -4.796) 5.036 1.403 ( 0.270 0.468 3.416) 3.459 1.468 ( 2.025 3.508 1.232) 4.234 1.474 ( -1.230 -2.130 -5.747) 6.251 1.489 ( -0.143 -0.248 -2.282) 2.300 1.496 ( 0.283 0.490 -2.248) 2.318 1.592 ( 2.151 3.726 -3.215) 5.371 1.606 ( 0.466 0.808 -2.447) 2.619 1.635 ( 0.332 0.575 -0.231) 0.703 1.638 ( -0.195 -0.337 4.275) 4.293 1.647 ( 0.155 0.268 -0.330) 0.452 1.693 ( -0.203 -0.352 -1.053) 1.129 1.700 ( -0.980 -1.697 -1.491) 2.462 1.726 ( -0.733 -1.269 -2.284) 2.714 1.735 ( -0.243 -0.422 -3.196) 3.233 1.737 ( 1.047 1.813 5.490) 5.876 1.751 ( 0.257 0.445 -0.285) 0.588 1.782 ( 0.395 0.684 -1.189) 1.428 1.790 ( -1.192 -2.065 -2.396) 3.381 1.840 ( -1.517 -2.628 0.072) 3.035 1.900 ( 1.199 2.077 4.595) 5.183 1.913 ( 1.390 2.408 4.256) 5.083 1.954 ( 0.451 0.781 2.416) 2.579 1.963 ( -1.604 -2.778 5.243) 6.146 1.996 ( 0.001 0.001 -0.925) 0.925 2.008 ( -0.593 -1.028 -0.770) 1.415 2.077 ( -0.177 -0.307 -1.808) 1.843 2.095 ( -1.252 -2.169 1.365) 2.852 2.114 ( -1.192 -2.065 -2.726) 3.622 2.144 ( -0.414 -0.717 2.940) 3.055 2.149 ( -0.155 -0.269 -0.905) 0.957 2.159 ( -0.772 -1.337 6.031) 6.226 2.168 ( 0.028 0.048 5.820) 5.821 2.219 ( -0.103 -0.178 -0.218) 0.299 2.222 ( 0.281 0.486 7.964) 7.984 2.227 ( 0.252 0.437 -0.606) 0.789 2.239 ( 0.688 1.192 1.539) 2.065 2.255 ( -0.427 -0.739 2.111) 2.277 2.293 ( 0.406 0.704 4.407) 4.481 2.316 ( 0.845 1.463 2.043) 2.651 2.362 ( -2.382 -4.126 1.995) 5.165 2.407 ( -1.133 -1.962 0.291) 2.284 2.410 ( -1.939 -3.358 1.243) 4.072 2.545 ( -0.204 -0.354 -2.840) 2.869 2.549 ( 3.265 5.655 -1.465) 6.692 2.574 ( -1.267 -2.195 -0.379) 2.562 2.604 ( -0.720 -1.247 4.112) 4.357 2.604 ( -0.483 -0.837 5.951) 6.029 2.629 ( -0.111 -0.193 4.933) 4.938 2.643 ( -0.454 -0.787 3.400) 3.519 2.666 ( 1.124 1.947 0.425) 2.288 2.715 ( -0.444 -0.769 -0.734) 1.152 2.765 ( -0.547 -0.947 3.963) 4.111 2.789 ( -0.654 -1.132 -7.491) 7.604 2.818 ( 0.803 1.391 2.720) 3.159 2.840 ( 0.676 1.171 10.006) 10.097 2.856 ( 1.499 2.596 0.977) 3.153 2.862 ( 0.445 0.770 2.009) 2.197 2.863 ( 0.323 0.560 5.198) 5.238 2.904 ( -0.530 -0.919 -0.099) 1.065 2.906 ( 0.494 0.855 0.461) 1.090 2.912 ( 0.922 1.597 1.293) 2.252 2.930 ( -0.630 -1.091 1.010) 1.615 2.941 ( 0.067 0.117 2.073) 2.077 2.946 ( 0.431 0.747 -2.758) 2.890 2.951 ( 0.224 0.389 -4.888) 4.909 2.959 ( 0.259 0.449 -3.917) 3.952 2.991 ( 0.615 1.065 1.571) 1.996 2.998 ( -0.576 -0.997 -3.288) 3.484 3.022 ( -0.909 -1.575 -0.020) 1.819 3.059 ( -1.207 -2.091 1.257) 2.722 3.064 ( -1.080 -1.871 4.163) 4.690 3.133 ( -0.205 -0.355 1.682) 1.731 3.145 ( -0.102 -0.176 -5.620) 5.624 3.148 ( -0.348 -0.603 -3.940) 4.000 3.151 ( 0.606 1.049 3.084) 3.314 3.197 ( 0.431 0.747 -3.552) 3.655 3.213 ( 0.715 1.239 -0.822) 1.649 3.221 ( -0.280 -0.485 0.186) 0.590 3.234 ( 0.178 0.308 -0.655) 0.745 3.240 ( 0.996 1.725 0.038) 1.993 3.255 ( -0.568 -0.984 -2.189) 2.466 3.261 ( 0.066 0.114 -2.392) 2.396 3.275 ( -0.166 -0.287 1.374) 1.413 3.279 ( -0.007 -0.012 -0.334) 0.334 3.289 ( -0.413 -0.716 1.175) 1.437 3.316 ( 0.014 0.024 -1.912) 1.912 3.343 ( -0.113 -0.196 -3.485) 3.493 3.352 ( -0.047 -0.081 -2.927) 2.929 3.370 ( -0.000 -0.000 -1.229) 1.229 3.384 ( 0.219 0.379 -2.377) 2.417 3.393 ( 0.301 0.521 -3.274) 3.328 3.429 ( 1.009 1.747 -0.640) 2.116 3.445 ( 0.551 0.954 3.338) 3.514 3.484 ( 0.292 0.505 1.214) 1.346 3.502 ( -0.388 -0.672 0.580) 0.968 3.505 ( 0.032 0.055 0.029) 0.070 3.532 ( 0.185 0.321 -0.978) 1.046 3.538 ( -0.062 -0.108 -0.718) 0.729 3.552 ( -0.123 -0.212 1.024) 1.053 3.561 ( -0.398 -0.690 -0.544) 0.965 3.574 ( 1.084 1.878 0.294) 2.188 3.592 ( 0.341 0.591 1.055) 1.256 3.660 ( -1.979 -3.429 5.246) 6.572 3.699 ( 0.361 0.625 1.760) 1.902 3.719 ( -1.005 -1.742 3.416) 3.964 3.748 ( -0.141 -0.244 6.985) 6.991 3.789 ( 0.900 1.560 2.799) 3.329 3.792 ( 1.146 1.985 4.534) 5.080 3.869 ( 1.063 1.840 0.995) 2.346 3.873 ( -1.170 -2.027 5.658) 6.123 3.899 ( 0.407 0.705 1.613) 1.806 3.970 ( -0.830 -1.438 -0.662) 1.788 4.107 ( 0.059 0.101 0.109) 0.160 4.141 ( 0.064 0.111 -1.238) 1.244 4.155 ( -0.719 -1.246 -0.954) 1.727 4.200 ( -0.311 -0.539 -6.480) 6.509 4.223 ( 0.791 1.370 -4.660) 4.922 4.260 ( -0.854 -1.478 -6.517) 6.736 4.355 ( 0.438 0.759 -7.789) 7.838 4.537 ( -0.057 -0.098 -0.670) 0.680 4.548 ( -0.268 -0.465 -1.057) 1.186 4.583 ( 0.159 0.275 -2.470) 2.490 4.586 ( 0.110 0.191 -2.614) 2.623 4.627 ( -0.167 -0.288 2.682) 2.703 4.709 ( 0.242 0.419 -1.409) 1.490 5.103 ( -0.004 -0.007 0.366) 0.366 5.106 ( -0.049 -0.085 0.277) 0.294 5.119 ( 0.131 0.227 -0.441) 0.513 5.122 ( 0.042 0.073 -0.741) 0.746 5.259 ( -0.071 -0.123 0.184) 0.232 5.268 ( -0.024 -0.042 -0.245) 0.250 ======================= Grid point 57 (13/16) ======================= q-point: ( 0.00 0.00 -0.50) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 0.00e+00 0.00e+00 2.11e-04 2.11e-04 2.11e-04 2.11e-04 2.11e-04 2.11e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 Number of triplets: 8 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.988 ( 0.000 0.000 -12.223) 12.223 0.988 ( 0.000 -0.000 -12.223) 12.223 0.988 ( 0.000 0.000 12.223) 12.223 0.988 ( -0.000 0.000 12.223) 12.223 1.038 ( 0.000 0.000 -6.344) 6.344 1.038 ( 0.000 0.000 -6.344) 6.344 1.038 ( 0.000 -0.000 6.344) 6.344 1.038 ( 0.000 0.000 6.344) 6.344 1.301 ( 0.000 0.000 -0.320) 0.320 1.301 ( 0.000 0.000 0.320) 0.320 1.359 ( 0.000 -0.000 -0.064) 0.064 1.359 ( -0.000 -0.000 -0.064) 0.064 1.359 ( -0.000 -0.000 0.064) 0.064 1.359 ( 0.000 0.000 0.064) 0.064 1.391 ( 0.000 0.000 -2.478) 2.478 1.391 ( 0.000 0.000 2.478) 2.478 1.553 ( 0.000 0.000 -2.074) 2.074 1.553 ( 0.000 0.000 -2.074) 2.074 1.553 ( 0.000 -0.000 2.074) 2.074 1.553 ( -0.000 0.000 2.074) 2.074 1.638 ( 0.000 0.000 -7.584) 7.584 1.638 ( 0.000 -0.000 7.584) 7.584 1.688 ( -0.000 -0.000 -2.522) 2.522 1.688 ( -0.000 -0.000 2.522) 2.522 1.743 ( 0.000 0.000 -0.571) 0.571 1.743 ( -0.000 -0.000 -0.571) 0.571 1.743 ( 0.000 0.000 0.571) 0.571 1.743 ( -0.000 0.000 0.571) 0.571 1.788 ( -0.000 -0.000 -0.817) 0.817 1.788 ( 0.000 -0.000 -0.817) 0.817 1.788 ( 0.000 0.000 0.817) 0.817 1.788 ( 0.000 0.000 0.817) 0.817 1.860 ( 0.000 0.000 -2.938) 2.938 1.860 ( 0.000 -0.000 2.938) 2.938 1.992 ( -0.000 0.000 -6.033) 6.033 1.992 ( -0.000 -0.000 -6.033) 6.033 1.992 ( -0.000 -0.000 6.033) 6.033 1.992 ( -0.000 0.000 6.033) 6.033 2.017 ( 0.000 -0.000 -14.512) 14.512 2.017 ( -0.000 0.000 14.512) 14.512 2.139 ( 0.000 -0.000 -0.391) 0.391 2.139 ( -0.000 0.000 -0.391) 0.391 2.139 ( -0.000 -0.000 0.391) 0.391 2.139 ( -0.000 0.000 0.391) 0.391 2.211 ( 0.000 -0.000 -4.086) 4.086 2.211 ( 0.000 0.000 4.086) 4.086 2.297 ( 0.000 -0.000 -2.100) 2.100 2.297 ( 0.000 -0.000 2.100) 2.100 2.326 ( 0.000 0.000 -0.821) 0.821 2.326 ( 0.000 0.000 -0.821) 0.821 2.326 ( 0.000 0.000 0.821) 0.821 2.326 ( -0.000 -0.000 0.821) 0.821 2.522 ( 0.000 0.000 -0.658) 0.658 2.522 ( 0.000 -0.000 0.658) 0.658 2.541 ( 0.000 0.000 -4.287) 4.287 2.541 ( 0.000 0.000 4.287) 4.287 2.690 ( 0.000 -0.000 -4.678) 4.678 2.690 ( -0.000 0.000 -4.678) 4.678 2.690 ( 0.000 -0.000 4.678) 4.678 2.690 ( -0.000 0.000 4.678) 4.678 2.709 ( 0.000 -0.000 -2.139) 2.139 2.709 ( 0.000 0.000 -2.139) 2.139 2.709 ( 0.000 0.000 2.139) 2.139 2.709 ( -0.000 -0.000 2.139) 2.139 2.720 ( 0.000 -0.000 -2.425) 2.425 2.720 ( -0.000 -0.000 -2.425) 2.425 2.720 ( -0.000 0.000 2.425) 2.425 2.720 ( -0.000 -0.000 2.425) 2.425 2.772 ( 0.000 -0.000 -4.745) 4.745 2.772 ( 0.000 0.000 4.745) 4.745 2.885 ( -0.000 0.000 -3.110) 3.110 2.885 ( 0.000 0.000 -3.110) 3.110 2.885 ( 0.000 0.000 3.110) 3.110 2.885 ( 0.000 -0.000 3.110) 3.110 2.950 ( 0.000 0.000 -11.402) 11.402 2.950 ( 0.000 0.000 11.402) 11.402 2.978 ( -0.000 0.000 -1.914) 1.914 2.978 ( 0.000 0.000 -1.914) 1.914 2.978 ( 0.000 -0.000 1.914) 1.914 2.978 ( 0.000 0.000 1.914) 1.914 3.075 ( 0.000 0.000 -12.660) 12.660 3.075 ( 0.000 0.000 12.660) 12.660 3.107 ( 0.000 0.000 -0.541) 0.541 3.107 ( 0.000 0.000 -0.541) 0.541 3.107 ( 0.000 0.000 0.541) 0.541 3.107 ( 0.000 0.000 0.541) 0.541 3.158 ( 0.000 0.000 -0.588) 0.588 3.158 ( 0.000 0.000 -0.588) 0.588 3.158 ( 0.000 0.000 0.588) 0.588 3.158 ( -0.000 -0.000 0.588) 0.588 3.200 ( 0.000 -0.000 -3.984) 3.984 3.200 ( 0.000 -0.000 3.984) 3.984 3.236 ( -0.000 -0.000 -6.663) 6.663 3.236 ( 0.000 0.000 6.663) 6.663 3.242 ( 0.000 0.000 -2.836) 2.836 3.242 ( 0.000 0.000 -2.836) 2.836 3.242 ( -0.000 0.000 2.836) 2.836 3.242 ( 0.000 0.000 2.836) 2.836 3.292 ( -0.000 -0.000 -5.070) 5.070 3.292 ( 0.000 0.000 5.070) 5.070 3.340 ( 0.000 -0.000 -2.340) 2.340 3.340 ( -0.000 0.000 -2.340) 2.340 3.340 ( 0.000 0.000 2.340) 2.340 3.340 ( 0.000 0.000 2.340) 2.340 3.485 ( -0.000 0.000 -3.226) 3.226 3.485 ( 0.000 0.000 3.226) 3.226 3.537 ( 0.000 -0.000 -3.100) 3.100 3.537 ( 0.000 0.000 3.100) 3.100 3.560 ( -0.000 0.000 -6.894) 6.894 3.560 ( 0.000 0.000 -6.894) 6.894 3.560 ( 0.000 -0.000 6.894) 6.894 3.560 ( 0.000 0.000 6.894) 6.894 3.600 ( 0.000 -0.000 -3.053) 3.053 3.600 ( -0.000 0.000 -3.053) 3.053 3.600 ( 0.000 0.000 3.053) 3.053 3.600 ( 0.000 0.000 3.053) 3.053 3.642 ( 0.000 0.000 -5.353) 5.353 3.642 ( -0.000 -0.000 5.353) 5.353 3.795 ( 0.000 0.000 -0.583) 0.583 3.795 ( 0.000 0.000 -0.583) 0.583 3.795 ( 0.000 -0.000 0.583) 0.583 3.795 ( -0.000 0.000 0.583) 0.583 3.953 ( 0.000 0.000 -2.130) 2.130 3.953 ( 0.000 -0.000 2.130) 2.130 4.140 ( 0.000 0.000 -2.043) 2.043 4.140 ( 0.000 0.000 -2.043) 2.043 4.140 ( 0.000 0.000 2.043) 2.043 4.140 ( 0.000 0.000 2.043) 2.043 4.145 ( 0.000 0.000 -9.701) 9.701 4.145 ( -0.000 -0.000 9.701) 9.701 4.233 ( -0.000 0.000 -5.004) 5.004 4.233 ( 0.000 -0.000 5.004) 5.004 4.548 ( -0.000 -0.000 -0.539) 0.539 4.548 ( 0.000 0.000 -0.539) 0.539 4.548 ( 0.000 0.000 0.539) 0.539 4.548 ( 0.000 0.000 0.539) 0.539 4.660 ( 0.000 -0.000 -1.214) 1.214 4.660 ( -0.000 0.000 1.214) 1.214 5.109 ( 0.000 0.000 -0.146) 0.146 5.109 ( -0.000 0.000 -0.146) 0.146 5.109 ( 0.000 0.000 0.146) 0.146 5.109 ( -0.000 0.000 0.146) 0.146 5.268 ( 0.000 -0.000 -0.140) 0.140 5.268 ( 0.000 -0.000 0.140) 0.140 ======================= Grid point 59 (14/16) ======================= q-point: ( 0.25 0.00 -0.50) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 0.00e+00 0.00e+00 2.11e-04 2.11e-04 2.11e-04 2.11e-04 2.11e-04 2.11e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 Number of triplets: 20 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.977 ( -0.613 -0.354 -2.684) 2.776 0.977 ( -0.613 -0.354 2.684) 2.776 1.000 ( 0.164 0.095 -1.549) 1.560 1.000 ( 0.164 0.095 1.549) 1.560 1.060 ( 2.554 1.474 -1.444) 3.283 1.060 ( 2.554 1.474 1.444) 3.283 1.099 ( 4.927 2.844 -0.799) 5.745 1.099 ( 4.927 2.844 0.799) 5.745 1.284 ( -2.808 -1.621 -1.552) 3.595 1.284 ( -2.808 -1.621 1.552) 3.595 1.328 ( -1.557 -0.899 -4.677) 5.011 1.328 ( -1.557 -0.899 4.677) 5.011 1.387 ( -0.171 -0.099 -2.323) 2.331 1.387 ( -0.171 -0.099 2.323) 2.331 1.417 ( 2.177 1.257 -1.239) 2.803 1.417 ( 2.177 1.257 1.239) 2.803 1.465 ( -2.547 -1.471 -3.539) 4.602 1.465 ( -2.547 -1.471 3.539) 4.602 1.580 ( 0.949 0.548 -2.267) 2.518 1.580 ( 0.949 0.548 2.267) 2.518 1.649 ( 0.305 0.176 -0.224) 0.418 1.649 ( 0.305 0.176 0.224) 0.418 1.653 ( -0.532 -0.307 -4.957) 4.995 1.653 ( -0.532 -0.307 4.957) 4.995 1.719 ( -1.685 -0.973 -1.335) 2.360 1.719 ( -1.685 -0.973 1.335) 2.360 1.754 ( 0.304 0.176 -0.199) 0.404 1.754 ( 0.304 0.176 0.199) 0.404 1.788 ( -0.757 -0.437 -1.163) 1.454 1.788 ( -0.757 -0.437 1.163) 1.454 1.839 ( 0.039 0.023 -0.197) 0.202 1.839 ( 0.039 0.023 0.197) 0.202 1.906 ( 4.780 2.760 -1.114) 5.631 1.906 ( 4.780 2.760 1.114) 5.631 1.938 ( -1.422 -0.821 -2.512) 3.001 1.938 ( -1.422 -0.821 2.512) 3.001 1.995 ( 0.912 0.527 -2.940) 3.123 1.995 ( 0.912 0.527 2.940) 3.123 2.077 ( -0.589 -0.340 -5.060) 5.105 2.077 ( -0.589 -0.340 5.060) 5.105 2.130 ( 0.103 0.060 -0.823) 0.832 2.130 ( 0.103 0.060 0.823) 0.832 2.156 ( 1.883 1.087 -1.699) 2.760 2.156 ( 1.883 1.087 1.699) 2.760 2.219 ( 3.650 2.107 -4.406) 6.097 2.219 ( 3.650 2.107 4.406) 6.097 2.247 ( -2.953 -1.705 -0.917) 3.531 2.247 ( -2.953 -1.705 0.917) 3.531 2.317 ( -1.820 -1.051 -0.292) 2.122 2.317 ( -1.820 -1.051 0.292) 2.122 2.358 ( 1.233 0.712 -1.760) 2.263 2.358 ( 1.233 0.712 1.760) 2.263 2.459 ( -4.186 -2.417 -0.998) 4.935 2.459 ( -4.186 -2.417 0.998) 4.935 2.467 ( -2.885 -1.666 -2.709) 4.294 2.467 ( -2.885 -1.666 2.709) 4.294 2.609 ( -5.364 -3.097 -5.342) 8.180 2.609 ( -5.364 -3.097 5.342) 8.180 2.663 ( -1.412 -0.815 -1.349) 2.116 2.663 ( -1.412 -0.815 1.349) 2.116 2.696 ( -0.188 -0.109 -0.945) 0.970 2.696 ( -0.188 -0.109 0.945) 0.970 2.725 ( 0.156 0.090 -0.191) 0.262 2.725 ( 0.156 0.090 0.191) 0.262 2.767 ( 0.217 0.125 -3.476) 3.485 2.767 ( 0.217 0.125 3.476) 3.485 2.781 ( 3.083 1.780 -1.068) 3.717 2.781 ( 3.083 1.780 1.068) 3.717 2.827 ( 4.451 2.570 -0.965) 5.230 2.827 ( 4.451 2.570 0.965) 5.230 2.876 ( 0.668 0.385 -0.070) 0.774 2.876 ( 0.668 0.385 0.070) 0.774 2.902 ( 0.992 0.572 -1.848) 2.174 2.902 ( 0.992 0.572 1.848) 2.174 2.950 ( -0.796 -0.459 -3.752) 3.862 2.950 ( -0.796 -0.459 3.752) 3.862 2.969 ( -0.540 -0.312 -0.471) 0.782 2.969 ( -0.540 -0.312 0.471) 0.782 2.991 ( 0.981 0.566 -2.032) 2.326 2.991 ( 0.981 0.566 2.032) 2.326 3.055 ( -1.514 -0.874 -8.456) 8.635 3.055 ( -1.514 -0.874 8.456) 8.635 3.074 ( -2.487 -1.436 -4.049) 4.964 3.074 ( -2.487 -1.436 4.049) 4.964 3.101 ( -0.173 -0.100 -2.529) 2.537 3.101 ( -0.173 -0.100 2.529) 2.537 3.161 ( 0.401 0.231 -3.676) 3.705 3.161 ( 0.401 0.231 3.676) 3.705 3.167 ( 1.133 0.654 -0.192) 1.322 3.167 ( 1.133 0.654 0.192) 1.322 3.201 ( 0.161 0.093 -3.367) 3.372 3.201 ( 0.161 0.093 3.367) 3.372 3.239 ( -0.526 -0.304 -1.259) 1.398 3.239 ( -0.526 -0.304 1.259) 1.398 3.249 ( 0.836 0.483 -0.551) 1.112 3.249 ( 0.836 0.483 0.551) 1.112 3.257 ( 1.210 0.699 -3.158) 3.453 3.257 ( 1.210 0.699 3.158) 3.453 3.314 ( 0.693 0.400 -2.188) 2.330 3.314 ( 0.693 0.400 2.188) 2.330 3.333 ( -0.482 -0.278 -1.451) 1.554 3.333 ( -0.482 -0.278 1.451) 1.554 3.343 ( 0.322 0.186 -1.620) 1.662 3.343 ( 0.322 0.186 1.620) 1.662 3.475 ( -1.087 -0.627 -3.847) 4.046 3.475 ( -1.087 -0.627 3.847) 4.046 3.513 ( -1.351 -0.780 -2.175) 2.677 3.513 ( -1.351 -0.780 2.175) 2.677 3.528 ( -0.277 -0.160 -3.319) 3.334 3.528 ( -0.277 -0.160 3.319) 3.334 3.552 ( -1.535 -0.886 -0.876) 1.977 3.552 ( -1.535 -0.886 0.876) 1.977 3.590 ( 0.083 0.048 -0.862) 0.868 3.590 ( 0.083 0.048 0.862) 0.868 3.627 ( 2.516 1.452 -0.385) 2.930 3.627 ( 2.516 1.452 0.385) 2.930 3.727 ( 3.238 1.869 -2.522) 4.509 3.727 ( 3.238 1.869 2.522) 4.509 3.790 ( -0.570 -0.329 -0.630) 0.911 3.790 ( -0.570 -0.329 0.630) 0.911 3.822 ( 2.752 1.589 -2.510) 4.049 3.822 ( 2.752 1.589 2.510) 4.049 3.929 ( -1.527 -0.881 -2.707) 3.230 3.929 ( -1.527 -0.881 2.707) 3.230 4.110 ( -2.533 -1.462 -7.826) 8.355 4.110 ( -2.533 -1.462 7.826) 8.355 4.143 ( 0.278 0.161 -1.831) 1.859 4.143 ( 0.278 0.161 1.831) 1.859 4.156 ( 0.625 0.361 -0.243) 0.762 4.156 ( 0.625 0.361 0.243) 0.762 4.212 ( -1.316 -0.760 -5.462) 5.669 4.212 ( -1.316 -0.760 5.462) 5.669 4.545 ( -0.174 -0.100 -1.169) 1.186 4.545 ( -0.174 -0.100 1.169) 1.186 4.548 ( 0.055 0.032 -0.647) 0.650 4.548 ( 0.055 0.032 0.647) 0.650 4.668 ( 0.517 0.299 -1.777) 1.874 4.668 ( 0.517 0.299 1.777) 1.874 5.110 ( 0.054 0.031 -0.388) 0.393 5.110 ( 0.054 0.031 0.388) 0.393 5.111 ( 0.083 0.048 -0.161) 0.187 5.111 ( 0.083 0.048 0.161) 0.187 5.266 ( -0.130 -0.075 -0.194) 0.246 5.266 ( -0.130 -0.075 0.194) 0.246 ======================= Grid point 61 (15/16) ======================= q-point: (-0.50 0.00 -0.50) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 0.00e+00 0.00e+00 2.11e-04 2.11e-04 2.11e-04 2.11e-04 2.11e-04 2.11e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 Number of triplets: 14 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.978 ( -0.000 -0.000 -4.706) 4.706 0.978 ( 0.000 0.000 4.706) 4.706 0.988 ( 0.000 0.000 -7.074) 7.074 0.988 ( 0.000 0.000 7.074) 7.074 1.145 ( 0.000 0.000 -3.047) 3.047 1.145 ( -0.000 -0.000 3.047) 3.047 1.170 ( 0.000 0.000 -7.950) 7.950 1.170 ( -0.000 -0.000 7.950) 7.950 1.237 ( 0.000 0.000 -5.780) 5.780 1.237 ( 0.000 0.000 5.780) 5.780 1.295 ( 0.000 0.000 -8.183) 8.183 1.295 ( 0.000 0.000 8.183) 8.183 1.311 ( 0.000 0.000 -5.685) 5.685 1.311 ( -0.000 -0.000 5.685) 5.685 1.444 ( 0.000 0.000 -1.441) 1.441 1.444 ( 0.000 0.000 1.441) 1.441 1.519 ( -0.000 -0.000 -4.794) 4.794 1.519 ( -0.000 -0.000 4.794) 4.794 1.579 ( 0.000 0.000 -6.461) 6.461 1.579 ( 0.000 0.000 6.461) 6.461 1.612 ( 0.000 0.000 -1.037) 1.037 1.612 ( 0.000 0.000 1.037) 1.037 1.671 ( 0.000 0.000 -4.049) 4.049 1.671 ( 0.000 0.000 4.049) 4.049 1.715 ( 0.000 0.000 -0.282) 0.282 1.715 ( 0.000 0.000 0.282) 0.282 1.727 ( 0.000 0.000 -4.048) 4.048 1.727 ( -0.000 -0.000 4.048) 4.048 1.777 ( 0.000 0.000 -1.705) 1.705 1.777 ( 0.000 0.000 1.705) 1.705 1.846 ( 0.000 0.000 -1.575) 1.575 1.846 ( 0.000 0.000 1.575) 1.575 1.922 ( 0.000 0.000 -0.897) 0.897 1.922 ( 0.000 0.000 0.897) 0.897 1.982 ( 0.000 0.000 -0.507) 0.507 1.982 ( 0.000 0.000 0.507) 0.507 1.991 ( 0.000 0.000 -3.421) 3.421 1.991 ( 0.000 0.000 3.421) 3.421 2.083 ( 0.000 0.000 -1.376) 1.376 2.083 ( 0.000 0.000 1.376) 1.376 2.121 ( 0.000 0.000 -0.559) 0.559 2.121 ( -0.000 -0.000 0.559) 0.559 2.184 ( 0.000 0.000 -0.386) 0.386 2.184 ( 0.000 0.000 0.386) 0.386 2.232 ( 0.000 0.000 -2.138) 2.138 2.232 ( 0.000 0.000 2.138) 2.138 2.239 ( -0.000 -0.000 -3.048) 3.048 2.239 ( -0.000 -0.000 3.048) 3.048 2.323 ( 0.000 0.000 -0.841) 0.841 2.323 ( 0.000 0.000 0.841) 0.841 2.374 ( 0.000 0.000 -0.815) 0.815 2.374 ( 0.000 0.000 0.815) 0.815 2.390 ( 0.000 0.000 -4.417) 4.417 2.390 ( -0.000 -0.000 4.417) 4.417 2.460 ( -0.000 -0.000 -1.524) 1.524 2.460 ( 0.000 0.000 1.524) 1.524 2.491 ( -0.000 -0.000 -8.072) 8.072 2.491 ( 0.000 0.000 8.072) 8.072 2.646 ( 0.000 0.000 -2.202) 2.202 2.646 ( 0.000 0.000 2.202) 2.202 2.697 ( 0.000 0.000 -2.117) 2.117 2.697 ( 0.000 0.000 2.117) 2.117 2.702 ( 0.000 0.000 -1.288) 1.288 2.702 ( 0.000 0.000 1.288) 1.288 2.782 ( 0.000 0.000 -6.617) 6.617 2.782 ( 0.000 0.000 6.617) 6.617 2.842 ( -0.000 -0.000 -0.487) 0.487 2.842 ( 0.000 0.000 0.487) 0.487 2.843 ( -0.000 -0.000 -0.523) 0.523 2.843 ( 0.000 0.000 0.523) 0.523 2.907 ( 0.000 0.000 -7.870) 7.870 2.907 ( -0.000 -0.000 7.870) 7.870 2.929 ( 0.000 0.000 -0.862) 0.862 2.929 ( 0.000 0.000 0.862) 0.862 2.947 ( 0.000 0.000 -1.099) 1.099 2.947 ( 0.000 0.000 1.099) 1.099 2.960 ( 0.000 0.000 -0.328) 0.328 2.960 ( -0.000 -0.000 0.328) 0.328 3.000 ( 0.000 0.000 -1.531) 1.531 3.000 ( 0.000 0.000 1.531) 1.531 3.023 ( 0.000 0.000 -5.270) 5.270 3.023 ( 0.000 0.000 5.270) 5.270 3.030 ( 0.000 0.000 -7.514) 7.514 3.030 ( -0.000 -0.000 7.514) 7.514 3.105 ( 0.000 0.000 -3.144) 3.144 3.105 ( 0.000 0.000 3.144) 3.144 3.165 ( 0.000 0.000 -4.843) 4.843 3.165 ( 0.000 0.000 4.843) 4.843 3.199 ( 0.000 0.000 -0.296) 0.296 3.199 ( 0.000 0.000 0.296) 0.296 3.204 ( 0.000 0.000 -3.536) 3.536 3.204 ( 0.000 0.000 3.536) 3.536 3.218 ( 0.000 0.000 -0.140) 0.140 3.218 ( 0.000 0.000 0.140) 0.140 3.268 ( 0.000 0.000 -2.333) 2.333 3.268 ( -0.000 -0.000 2.333) 2.333 3.276 ( 0.000 0.000 -0.165) 0.165 3.276 ( -0.000 -0.000 0.165) 0.165 3.312 ( 0.000 0.000 -2.301) 2.301 3.312 ( 0.000 0.000 2.301) 2.301 3.331 ( -0.000 -0.000 -2.475) 2.475 3.331 ( 0.000 0.000 2.475) 2.475 3.344 ( 0.000 0.000 -0.131) 0.131 3.344 ( 0.000 0.000 0.131) 0.131 3.457 ( 0.000 0.000 -3.819) 3.819 3.457 ( 0.000 0.000 3.819) 3.819 3.507 ( -0.000 -0.000 -0.494) 0.494 3.507 ( 0.000 0.000 0.494) 0.494 3.518 ( 0.000 0.000 -1.009) 1.009 3.518 ( 0.000 0.000 1.009) 1.009 3.528 ( 0.000 0.000 -3.361) 3.361 3.528 ( 0.000 0.000 3.361) 3.361 3.590 ( 0.000 0.000 -0.505) 0.505 3.590 ( 0.000 0.000 0.505) 0.505 3.687 ( 0.000 0.000 -0.347) 0.347 3.687 ( 0.000 0.000 0.347) 0.347 3.734 ( 0.000 0.000 -0.582) 0.582 3.734 ( 0.000 0.000 0.582) 0.582 3.784 ( 0.000 0.000 -0.721) 0.721 3.784 ( 0.000 0.000 0.721) 0.721 3.893 ( 0.000 0.000 -3.937) 3.937 3.893 ( 0.000 0.000 3.937) 3.937 3.905 ( -0.000 -0.000 -3.222) 3.222 3.905 ( -0.000 -0.000 3.222) 3.222 4.053 ( 0.000 0.000 -8.968) 8.968 4.053 ( 0.000 0.000 8.968) 8.968 4.149 ( 0.000 0.000 -0.990) 0.990 4.149 ( 0.000 0.000 0.990) 0.990 4.165 ( 0.000 0.000 -2.823) 2.823 4.165 ( 0.000 0.000 2.823) 2.823 4.192 ( 0.000 0.000 -7.800) 7.800 4.192 ( 0.000 0.000 7.800) 7.800 4.542 ( 0.000 0.000 -1.685) 1.685 4.542 ( 0.000 0.000 1.685) 1.685 4.549 ( 0.000 0.000 -0.733) 0.733 4.549 ( 0.000 0.000 0.733) 0.733 4.675 ( 0.000 0.000 -2.244) 2.244 4.675 ( 0.000 0.000 2.244) 2.244 5.111 ( 0.000 0.000 -0.584) 0.584 5.111 ( 0.000 0.000 0.584) 0.584 5.112 ( 0.000 0.000 -0.138) 0.138 5.112 ( 0.000 0.000 0.138) 0.138 5.264 ( 0.000 0.000 -0.251) 0.251 5.264 ( 0.000 0.000 0.251) 0.251 ======================= Grid point 69 (16/16) ======================= q-point: ( 0.25 0.25 -0.50) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 0.00e+00 0.00e+00 2.11e-04 2.11e-04 2.11e-04 2.11e-04 2.11e-04 2.11e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 Number of triplets: 20 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.982 ( 0.077 0.134 -6.711) 6.713 0.982 ( 0.077 0.134 6.711) 6.713 0.984 ( -0.159 -0.276 -6.115) 6.123 0.984 ( -0.159 -0.276 6.115) 6.123 1.144 ( 2.588 4.483 -8.942) 10.332 1.144 ( 2.588 4.483 8.942) 10.332 1.161 ( 1.974 3.419 -8.574) 9.440 1.161 ( 1.974 3.419 8.574) 9.440 1.236 ( -1.440 -2.494 -8.432) 8.910 1.236 ( -1.440 -2.494 8.432) 8.910 1.296 ( -3.079 -5.332 -9.163) 11.040 1.296 ( -3.079 -5.332 9.163) 11.040 1.331 ( -0.188 -0.325 -7.021) 7.031 1.331 ( -0.188 -0.325 7.021) 7.031 1.456 ( 1.576 2.730 -3.567) 4.761 1.456 ( 1.576 2.730 3.567) 4.761 1.501 ( 1.729 2.995 -3.779) 5.122 1.501 ( 1.729 2.995 3.779) 5.122 1.578 ( -0.816 -1.414 -3.566) 3.922 1.578 ( -0.816 -1.414 3.566) 3.922 1.609 ( -1.236 -2.140 -2.165) 3.285 1.609 ( -1.236 -2.140 2.165) 3.285 1.693 ( -1.708 -2.959 -0.288) 3.428 1.693 ( -1.708 -2.959 0.288) 3.428 1.697 ( 1.211 2.097 -2.893) 3.773 1.697 ( 1.211 2.097 2.893) 3.773 1.721 ( 0.111 0.192 -4.900) 4.905 1.721 ( 0.111 0.192 4.900) 4.905 1.763 ( -0.658 -1.140 -3.716) 3.943 1.763 ( -0.658 -1.140 3.716) 3.943 1.839 ( -0.825 -1.429 -1.188) 2.033 1.839 ( -0.825 -1.429 1.188) 2.033 1.962 ( 2.128 3.686 -1.693) 4.581 1.962 ( 2.128 3.686 1.693) 4.581 1.963 ( 1.474 2.553 -1.782) 3.445 1.963 ( 1.474 2.553 1.782) 3.445 2.016 ( -0.008 -0.014 -2.604) 2.604 2.016 ( -0.008 -0.014 2.604) 2.604 2.071 ( -0.661 -1.144 -5.782) 5.931 2.071 ( -0.661 -1.144 5.782) 5.931 2.085 ( -1.359 -2.353 -0.694) 2.804 2.085 ( -1.359 -2.353 0.694) 2.804 2.205 ( -0.340 -0.589 -1.189) 1.370 2.205 ( -0.340 -0.589 1.189) 1.370 2.209 ( 1.883 3.262 -2.856) 4.727 2.209 ( 1.883 3.262 2.856) 4.727 2.286 ( -1.597 -2.766 -1.972) 3.754 2.286 ( -1.597 -2.766 1.972) 3.754 2.288 ( 0.736 1.275 -4.283) 4.529 2.288 ( 0.736 1.275 4.283) 4.529 2.380 ( 1.121 1.942 -4.703) 5.211 2.380 ( 1.121 1.942 4.703) 5.211 2.416 ( -1.053 -1.825 -0.862) 2.276 2.416 ( -1.053 -1.825 0.862) 2.276 2.438 ( 1.552 2.689 -1.444) 3.424 2.438 ( 1.552 2.689 1.444) 3.424 2.552 ( -1.773 -3.070 -8.792) 9.480 2.552 ( -1.773 -3.070 8.792) 9.480 2.598 ( -2.730 -4.729 -4.686) 7.195 2.598 ( -2.730 -4.729 4.686) 7.195 2.680 ( -0.441 -0.763 -0.812) 1.198 2.680 ( -0.441 -0.763 0.812) 1.198 2.694 ( -1.172 -2.030 -1.959) 3.055 2.694 ( -1.172 -2.030 1.959) 3.055 2.767 ( 0.486 0.842 -5.032) 5.125 2.767 ( 0.486 0.842 5.032) 5.125 2.849 ( 1.352 2.342 -1.570) 3.127 2.849 ( 1.352 2.342 1.570) 3.127 2.884 ( 1.294 2.241 -0.485) 2.633 2.884 ( 1.294 2.241 0.485) 2.633 2.894 ( 0.801 1.388 -1.229) 2.020 2.894 ( 0.801 1.388 1.229) 2.020 2.930 ( 0.325 0.562 -0.512) 0.826 2.930 ( 0.325 0.562 0.512) 0.826 2.936 ( -0.175 -0.303 -4.579) 4.593 2.936 ( -0.175 -0.303 4.579) 4.593 2.952 ( -0.556 -0.963 -0.831) 1.388 2.952 ( -0.556 -0.962 0.831) 1.388 3.002 ( 0.164 0.284 -1.177) 1.222 3.002 ( 0.164 0.284 1.177) 1.222 3.026 ( -0.913 -1.582 -6.525) 6.776 3.026 ( -0.913 -1.582 6.525) 6.776 3.036 ( -0.730 -1.264 -6.488) 6.650 3.036 ( -0.730 -1.264 6.488) 6.650 3.115 ( 0.765 1.326 -4.221) 4.490 3.115 ( 0.765 1.326 4.221) 4.490 3.154 ( -0.549 -0.951 -4.692) 4.818 3.154 ( -0.549 -0.951 4.692) 4.818 3.194 ( 0.907 1.570 -1.655) 2.455 3.194 ( 0.907 1.570 1.655) 2.455 3.203 ( -0.059 -0.102 -3.979) 3.981 3.203 ( -0.059 -0.102 3.979) 3.981 3.236 ( 0.109 0.189 -1.765) 1.778 3.236 ( 0.109 0.189 1.765) 1.778 3.261 ( 0.124 0.214 -2.598) 2.610 3.261 ( 0.124 0.214 2.598) 2.610 3.276 ( 0.569 0.986 -2.000) 2.302 3.276 ( 0.569 0.986 2.000) 2.302 3.302 ( -0.816 -1.413 -1.481) 2.203 3.302 ( -0.816 -1.413 1.481) 2.203 3.330 ( -0.083 -0.144 -2.938) 2.943 3.330 ( -0.083 -0.144 2.938) 2.943 3.351 ( 0.456 0.790 -0.946) 1.314 3.351 ( 0.456 0.790 0.946) 1.314 3.474 ( 0.215 0.372 -3.434) 3.461 3.474 ( 0.215 0.372 3.434) 3.461 3.508 ( -0.728 -1.262 -3.174) 3.492 3.508 ( -0.728 -1.262 3.174) 3.492 3.514 ( 0.562 0.973 -0.410) 1.196 3.514 ( 0.562 0.973 0.410) 1.196 3.551 ( -0.531 -0.920 -1.523) 1.857 3.551 ( -0.531 -0.920 1.523) 1.857 3.553 ( -0.669 -1.158 -1.362) 1.909 3.553 ( -0.669 -1.158 1.362) 1.909 3.674 ( 1.464 2.536 -4.469) 5.342 3.674 ( 1.464 2.536 4.469) 5.342 3.733 ( -0.997 -1.727 -1.757) 2.658 3.733 ( -0.997 -1.727 1.757) 2.658 3.845 ( 1.080 1.871 -3.111) 3.788 3.845 ( 1.080 1.871 3.111) 3.788 3.845 ( 1.813 3.141 -4.151) 5.512 3.845 ( 1.813 3.141 4.151) 5.512 3.906 ( -0.678 -1.174 -2.617) 2.947 3.906 ( -0.678 -1.174 2.617) 2.947 4.058 ( -1.609 -2.787 -8.597) 9.179 4.058 ( -1.609 -2.787 8.597) 9.179 4.150 ( 0.273 0.473 -2.522) 2.580 4.150 ( 0.273 0.473 2.522) 2.580 4.162 ( -0.047 -0.082 -1.724) 1.727 4.162 ( -0.047 -0.082 1.724) 1.727 4.194 ( -0.348 -0.603 -7.399) 7.432 4.194 ( -0.348 -0.603 7.399) 7.432 4.544 ( 0.016 0.028 -1.462) 1.462 4.544 ( 0.016 0.028 1.462) 1.462 4.547 ( -0.054 -0.093 -1.048) 1.053 4.547 ( -0.054 -0.093 1.048) 1.053 4.676 ( 0.177 0.307 -2.260) 2.288 4.676 ( 0.177 0.307 2.260) 2.288 5.111 ( 0.023 0.040 -0.489) 0.492 5.111 ( 0.023 0.040 0.489) 0.492 5.112 ( 0.019 0.032 -0.342) 0.344 5.112 ( 0.019 0.032 0.342) 0.344 5.264 ( -0.044 -0.077 -0.251) 0.266 5.264 ( -0.044 -0.077 0.251) 0.266 =================== 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 3/13824 10.0 98.461 98.461 119.944 0.000 -0.000 -0.000 3/13824 20.0 16.760 16.760 22.886 -0.000 -0.000 -0.000 3/13824 30.0 6.431 6.431 9.394 -0.000 -0.000 -0.000 3/13824 40.0 3.623 3.623 5.611 -0.000 -0.000 -0.000 3/13824 50.0 2.474 2.474 4.015 -0.000 -0.000 -0.000 3/13824 60.0 1.876 1.876 3.155 -0.000 -0.000 -0.000 3/13824 70.0 1.515 1.515 2.614 -0.000 -0.000 -0.000 3/13824 80.0 1.273 1.273 2.241 -0.000 -0.000 -0.000 3/13824 90.0 1.100 1.100 1.966 -0.000 -0.000 -0.000 3/13824 100.0 0.970 0.970 1.754 -0.000 -0.000 -0.000 3/13824 110.0 0.869 0.869 1.585 -0.000 -0.000 -0.000 3/13824 120.0 0.787 0.787 1.447 -0.000 -0.000 -0.000 3/13824 130.0 0.720 0.720 1.331 -0.000 -0.000 -0.000 3/13824 140.0 0.664 0.664 1.233 -0.000 -0.000 -0.000 3/13824 150.0 0.616 0.616 1.149 -0.000 -0.000 -0.000 3/13824 160.0 0.575 0.575 1.076 -0.000 -0.000 -0.000 3/13824 170.0 0.539 0.539 1.011 -0.000 -0.000 -0.000 3/13824 180.0 0.508 0.508 0.954 -0.000 -0.000 -0.000 3/13824 190.0 0.480 0.480 0.903 -0.000 -0.000 -0.000 3/13824 200.0 0.454 0.454 0.858 -0.000 -0.000 -0.000 3/13824 210.0 0.432 0.432 0.817 -0.000 -0.000 -0.000 3/13824 220.0 0.412 0.412 0.779 -0.000 -0.000 -0.000 3/13824 230.0 0.393 0.393 0.745 -0.000 -0.000 -0.000 3/13824 240.0 0.376 0.376 0.714 -0.000 -0.000 -0.000 3/13824 250.0 0.361 0.361 0.685 -0.000 -0.000 -0.000 3/13824 260.0 0.347 0.347 0.659 -0.000 -0.000 -0.000 3/13824 270.0 0.333 0.333 0.635 -0.000 -0.000 -0.000 3/13824 280.0 0.321 0.321 0.612 -0.000 -0.000 -0.000 3/13824 290.0 0.310 0.310 0.591 -0.000 -0.000 -0.000 3/13824 300.0 0.299 0.299 0.571 -0.000 -0.000 -0.000 3/13824 310.0 0.290 0.290 0.553 -0.000 -0.000 -0.000 3/13824 320.0 0.280 0.280 0.535 -0.000 -0.000 -0.000 3/13824 330.0 0.272 0.272 0.519 -0.000 -0.000 -0.000 3/13824 340.0 0.264 0.264 0.504 -0.000 -0.000 -0.000 3/13824 350.0 0.256 0.256 0.489 -0.000 -0.000 -0.000 3/13824 360.0 0.249 0.249 0.476 -0.000 -0.000 -0.000 3/13824 370.0 0.242 0.242 0.463 -0.000 -0.000 -0.000 3/13824 380.0 0.236 0.236 0.451 -0.000 -0.000 -0.000 3/13824 390.0 0.230 0.230 0.439 -0.000 -0.000 -0.000 3/13824 400.0 0.224 0.224 0.428 -0.000 -0.000 -0.000 3/13824 410.0 0.218 0.218 0.418 -0.000 -0.000 -0.000 3/13824 420.0 0.213 0.213 0.408 -0.000 -0.000 -0.000 3/13824 430.0 0.208 0.208 0.398 -0.000 -0.000 -0.000 3/13824 440.0 0.203 0.203 0.389 -0.000 -0.000 -0.000 3/13824 450.0 0.199 0.199 0.381 -0.000 -0.000 -0.000 3/13824 460.0 0.194 0.194 0.373 -0.000 -0.000 -0.000 3/13824 470.0 0.190 0.190 0.365 -0.000 -0.000 -0.000 3/13824 480.0 0.186 0.186 0.357 -0.000 -0.000 -0.000 3/13824 490.0 0.182 0.182 0.350 -0.000 -0.000 -0.000 3/13824 500.0 0.179 0.179 0.343 -0.000 -0.000 -0.000 3/13824 510.0 0.175 0.175 0.336 -0.000 -0.000 -0.000 3/13824 520.0 0.172 0.172 0.330 -0.000 -0.000 -0.000 3/13824 530.0 0.169 0.169 0.323 -0.000 -0.000 -0.000 3/13824 540.0 0.165 0.165 0.317 -0.000 -0.000 -0.000 3/13824 550.0 0.162 0.162 0.312 -0.000 -0.000 -0.000 3/13824 560.0 0.159 0.159 0.306 -0.000 -0.000 -0.000 3/13824 570.0 0.157 0.157 0.301 -0.000 -0.000 -0.000 3/13824 580.0 0.154 0.154 0.296 -0.000 -0.000 -0.000 3/13824 590.0 0.151 0.151 0.291 -0.000 -0.000 -0.000 3/13824 600.0 0.149 0.149 0.286 -0.000 -0.000 -0.000 3/13824 610.0 0.146 0.146 0.281 -0.000 -0.000 -0.000 3/13824 620.0 0.144 0.144 0.277 -0.000 -0.000 -0.000 3/13824 630.0 0.142 0.142 0.272 -0.000 -0.000 -0.000 3/13824 640.0 0.139 0.139 0.268 -0.000 -0.000 -0.000 3/13824 650.0 0.137 0.137 0.264 -0.000 -0.000 -0.000 3/13824 660.0 0.135 0.135 0.260 -0.000 -0.000 -0.000 3/13824 670.0 0.133 0.133 0.256 -0.000 -0.000 -0.000 3/13824 680.0 0.131 0.131 0.252 -0.000 -0.000 -0.000 3/13824 690.0 0.129 0.129 0.249 -0.000 -0.000 -0.000 3/13824 700.0 0.127 0.127 0.245 -0.000 -0.000 -0.000 3/13824 710.0 0.126 0.126 0.242 -0.000 -0.000 -0.000 3/13824 720.0 0.124 0.124 0.238 -0.000 -0.000 -0.000 3/13824 730.0 0.122 0.122 0.235 -0.000 -0.000 -0.000 3/13824 740.0 0.121 0.121 0.232 -0.000 -0.000 -0.000 3/13824 750.0 0.119 0.119 0.229 -0.000 -0.000 -0.000 3/13824 760.0 0.117 0.117 0.226 -0.000 -0.000 -0.000 3/13824 770.0 0.116 0.116 0.223 -0.000 -0.000 -0.000 3/13824 780.0 0.114 0.114 0.220 -0.000 -0.000 -0.000 3/13824 790.0 0.113 0.113 0.217 -0.000 -0.000 -0.000 3/13824 800.0 0.112 0.112 0.214 -0.000 -0.000 -0.000 3/13824 810.0 0.110 0.110 0.212 -0.000 -0.000 -0.000 3/13824 820.0 0.109 0.109 0.209 -0.000 -0.000 -0.000 3/13824 830.0 0.107 0.107 0.207 -0.000 -0.000 -0.000 3/13824 840.0 0.106 0.106 0.204 -0.000 -0.000 -0.000 3/13824 850.0 0.105 0.105 0.202 -0.000 -0.000 -0.000 3/13824 860.0 0.104 0.104 0.200 -0.000 -0.000 -0.000 3/13824 870.0 0.103 0.103 0.197 -0.000 -0.000 -0.000 3/13824 880.0 0.101 0.101 0.195 -0.000 -0.000 -0.000 3/13824 890.0 0.100 0.100 0.193 -0.000 -0.000 -0.000 3/13824 900.0 0.099 0.099 0.191 -0.000 -0.000 -0.000 3/13824 910.0 0.098 0.098 0.189 -0.000 -0.000 -0.000 3/13824 920.0 0.097 0.097 0.187 -0.000 -0.000 -0.000 3/13824 930.0 0.096 0.096 0.185 -0.000 -0.000 -0.000 3/13824 940.0 0.095 0.095 0.183 -0.000 -0.000 -0.000 3/13824 950.0 0.094 0.094 0.181 -0.000 -0.000 -0.000 3/13824 960.0 0.093 0.093 0.179 -0.000 -0.000 -0.000 3/13824 970.0 0.092 0.092 0.177 -0.000 -0.000 -0.000 3/13824 980.0 0.091 0.091 0.175 -0.000 -0.000 -0.000 3/13824 990.0 0.090 0.090 0.173 -0.000 -0.000 -0.000 3/13824 1000.0 0.089 0.089 0.172 -0.000 -0.000 -0.000 3/13824 Thermal conductivity related properties were written into "kappa-m446.hdf5". Summary of calculation was written in "phono3py.yaml". -------------------------[time 2026-01-08 18:32:21]------------------------- _ ___ _ __ __| | / _ \ '_ \ / _` | | __/ | | | (_| | \___|_| |_|\__,_|