----------------------------- ------- calculate fc2 ------- ----------------------------- _ _ __ | |__ ___ _ __ ___ _ __ _ _ | '_ \| '_ \ / _ \| '_ \ / _ \ | '_ \| | | | | |_) | | | | (_) | | | | (_) || |_) | |_| | | .__/|_| |_|\___/|_| |_|\___(_) .__/ \__, | |_| |_| |___/ 2.47.1 -------------------------[time 2026-01-08 05:25:03]------------------------- Compiled with OpenMP support (max 128 threads). Running in phonopy.load mode. Python version 3.14.2 Spglib version 2.6.1 Crystal structure was read from "phonopy_mlp_eval_fc2_dataset.yaml.xz". Unit of length: angstrom Settings: Supercell: [1 2 2] Primitive matrix: [1. 0. 0.] [0. 1. 0.] [0. 0. 1.] Spacegroup: Pnma (62) Number of symmetry operations in supercell: 32 ------------------------------ primitive cell ------------------------------ Lattice vectors: a 12.619904010000001 0.000000000000000 0.000000000000000 b 0.000000000000000 7.315430059999999 0.000000000000000 c 0.000000000000000 0.000000000000000 6.026875050000000 Atomic positions (fractional): *1 Li 0.50000000000000 0.00000000000000 0.50000000000000 6.941 2 Li 0.00000000000000 0.00000000000000 0.00000000000000 6.941 3 Li 0.50000000000000 0.50000000000000 0.50000000000000 6.941 4 Li 0.00000000000000 0.50000000000000 0.00000000000000 6.941 *5 Li 0.76763852940171 0.75000000000000 0.50318700868316 6.941 6 Li 0.73236147059829 0.25000000000000 0.00318700868316 6.941 7 Li 0.23236147059829 0.25000000000000 0.49681299131684 6.941 8 Li 0.26763852940171 0.75000000000000 0.99681299131684 6.941 *9 Cl 0.16630112668463 0.99362619032638 0.24879678128880 35.453 10 Cl 0.83369887331537 0.49362619032638 0.75120321871120 35.453 11 Cl 0.66630112668463 0.50637380967362 0.25120321871120 35.453 *12 Cl 0.41059505334720 0.25000000000000 0.28507962821579 35.453 13 Cl 0.58940494665280 0.75000000000000 0.71492037178421 35.453 14 Cl 0.91059505334720 0.25000000000000 0.21492037178421 35.453 *15 Cl 0.07472445749708 0.25000000000000 0.74772914586866 35.453 16 Cl 0.08940494665280 0.75000000000000 0.78507962821579 35.453 17 Cl 0.92527554250292 0.75000000000000 0.25227085413134 35.453 18 Cl 0.57472445749708 0.25000000000000 0.75227085413134 35.453 19 Cl 0.16630112668463 0.50637380967362 0.24879678128880 35.453 20 Cl 0.42527554250292 0.75000000000000 0.24772914586866 35.453 21 Cl 0.66630112668463 0.99362619032638 0.25120321871120 35.453 22 Cl 0.83369887331537 0.00637380967362 0.75120321871120 35.453 23 Cl 0.33369887331537 0.49362619032638 0.74879678128880 35.453 24 Cl 0.33369887331537 0.00637380967362 0.74879678128880 35.453 *25 Zn 0.58849739731017 0.75000000000000 0.08425722880565 65.380 26 Zn 0.08849739731017 0.75000000000000 0.41574277119435 65.380 27 Zn 0.41150260268983 0.25000000000000 0.91574277119435 65.380 28 Zn 0.91150260268983 0.25000000000000 0.58425722880565 65.380 -------------------------------- unit cell --------------------------------- Lattice vectors: a 12.619904010000001 0.000000000000000 0.000000000000000 b 0.000000000000000 7.315430059999999 0.000000000000000 c 0.000000000000000 0.000000000000000 6.026875050000000 Atomic positions (fractional): *1 Li 0.50000000000000 0.00000000000000 0.50000000000000 6.941 > 1 2 Li 0.00000000000000 0.00000000000000 0.00000000000000 6.941 > 2 3 Li 0.50000000000000 0.50000000000000 0.50000000000000 6.941 > 3 4 Li 0.00000000000000 0.50000000000000 0.00000000000000 6.941 > 4 *5 Li 0.76763852940171 0.75000000000000 0.50318700868316 6.941 > 5 6 Li 0.73236147059829 0.25000000000000 0.00318700868316 6.941 > 6 7 Li 0.23236147059829 0.25000000000000 0.49681299131684 6.941 > 7 8 Li 0.26763852940171 0.75000000000000 0.99681299131684 6.941 > 8 *9 Cl 0.16630112668463 0.99362619032638 0.24879678128880 35.453 > 9 10 Cl 0.83369887331537 0.49362619032638 0.75120321871120 35.453 > 10 11 Cl 0.66630112668463 0.50637380967362 0.25120321871120 35.453 > 11 *12 Cl 0.41059505334720 0.25000000000000 0.28507962821579 35.453 > 12 13 Cl 0.58940494665280 0.75000000000000 0.71492037178421 35.453 > 13 14 Cl 0.91059505334720 0.25000000000000 0.21492037178421 35.453 > 14 *15 Cl 0.07472445749708 0.25000000000000 0.74772914586866 35.453 > 15 16 Cl 0.08940494665280 0.75000000000000 0.78507962821579 35.453 > 16 17 Cl 0.92527554250292 0.75000000000000 0.25227085413134 35.453 > 17 18 Cl 0.57472445749708 0.25000000000000 0.75227085413134 35.453 > 18 19 Cl 0.16630112668463 0.50637380967362 0.24879678128880 35.453 > 19 20 Cl 0.42527554250292 0.75000000000000 0.24772914586866 35.453 > 20 21 Cl 0.66630112668463 0.99362619032638 0.25120321871120 35.453 > 21 22 Cl 0.83369887331537 0.00637380967362 0.75120321871120 35.453 > 22 23 Cl 0.33369887331537 0.49362619032638 0.74879678128880 35.453 > 23 24 Cl 0.33369887331537 0.00637380967362 0.74879678128880 35.453 > 24 *25 Zn 0.58849739731017 0.75000000000000 0.08425722880565 65.380 > 25 26 Zn 0.08849739731017 0.75000000000000 0.41574277119435 65.380 > 26 27 Zn 0.41150260268983 0.25000000000000 0.91574277119435 65.380 > 27 28 Zn 0.91150260268983 0.25000000000000 0.58425722880565 65.380 > 28 -------------------------------- super cell -------------------------------- Lattice vectors: a 12.619904010000001 0.000000000000000 0.000000000000000 b 0.000000000000000 14.630860119999998 0.000000000000000 c 0.000000000000000 0.000000000000000 12.053750100000000 Atomic positions (fractional): *1 Li 0.50000000000000 0.00000000000000 0.25000000000000 6.941 > 1 2 Li 0.50000000000000 0.50000000000000 0.25000000000000 6.941 > 1 3 Li 0.50000000000000 0.00000000000000 0.75000000000000 6.941 > 1 4 Li 0.50000000000000 0.50000000000000 0.75000000000000 6.941 > 1 5 Li 0.00000000000000 0.00000000000000 0.00000000000000 6.941 > 2 6 Li 0.00000000000000 0.50000000000000 0.00000000000000 6.941 > 2 7 Li 0.00000000000000 0.00000000000000 0.50000000000000 6.941 > 2 8 Li 0.00000000000000 0.50000000000000 0.50000000000000 6.941 > 2 9 Li 0.50000000000000 0.25000000000000 0.25000000000000 6.941 > 3 10 Li 0.50000000000000 0.75000000000000 0.25000000000000 6.941 > 3 11 Li 0.50000000000000 0.25000000000000 0.75000000000000 6.941 > 3 12 Li 0.50000000000000 0.75000000000000 0.75000000000000 6.941 > 3 13 Li 0.00000000000000 0.25000000000000 0.00000000000000 6.941 > 4 14 Li 0.00000000000000 0.75000000000000 0.00000000000000 6.941 > 4 15 Li 0.00000000000000 0.25000000000000 0.50000000000000 6.941 > 4 16 Li 0.00000000000000 0.75000000000000 0.50000000000000 6.941 > 4 *17 Li 0.76763852940171 0.37500000000000 0.25159350434158 6.941 > 5 18 Li 0.76763852940171 0.87500000000000 0.25159350434158 6.941 > 5 19 Li 0.76763852940171 0.37500000000000 0.75159350434158 6.941 > 5 20 Li 0.76763852940171 0.87500000000000 0.75159350434158 6.941 > 5 21 Li 0.73236147059829 0.12500000000000 0.00159350434158 6.941 > 6 22 Li 0.73236147059829 0.62500000000000 0.00159350434158 6.941 > 6 23 Li 0.73236147059829 0.12500000000000 0.50159350434158 6.941 > 6 24 Li 0.73236147059829 0.62500000000000 0.50159350434158 6.941 > 6 25 Li 0.23236147059829 0.12500000000000 0.24840649565842 6.941 > 7 26 Li 0.23236147059829 0.62500000000000 0.24840649565842 6.941 > 7 27 Li 0.23236147059829 0.12500000000000 0.74840649565842 6.941 > 7 28 Li 0.23236147059829 0.62500000000000 0.74840649565842 6.941 > 7 29 Li 0.26763852940171 0.37500000000000 0.49840649565842 6.941 > 8 30 Li 0.26763852940171 0.87500000000000 0.49840649565842 6.941 > 8 31 Li 0.26763852940171 0.37500000000000 0.99840649565842 6.941 > 8 32 Li 0.26763852940171 0.87500000000000 0.99840649565842 6.941 > 8 *33 Cl 0.16630112668463 0.49681309516319 0.12439839064440 35.453 > 9 34 Cl 0.16630112668463 0.99681309516319 0.12439839064440 35.453 > 9 35 Cl 0.16630112668463 0.49681309516319 0.62439839064440 35.453 > 9 36 Cl 0.16630112668463 0.99681309516319 0.62439839064440 35.453 > 9 37 Cl 0.83369887331537 0.24681309516319 0.37560160935560 35.453 > 10 38 Cl 0.83369887331537 0.74681309516319 0.37560160935560 35.453 > 10 39 Cl 0.83369887331537 0.24681309516319 0.87560160935560 35.453 > 10 40 Cl 0.83369887331537 0.74681309516319 0.87560160935560 35.453 > 10 41 Cl 0.66630112668463 0.25318690483681 0.12560160935560 35.453 > 11 42 Cl 0.66630112668463 0.75318690483681 0.12560160935560 35.453 > 11 43 Cl 0.66630112668463 0.25318690483681 0.62560160935560 35.453 > 11 44 Cl 0.66630112668463 0.75318690483681 0.62560160935560 35.453 > 11 *45 Cl 0.41059505334720 0.12500000000000 0.14253981410790 35.453 > 12 46 Cl 0.41059505334720 0.62500000000000 0.14253981410790 35.453 > 12 47 Cl 0.41059505334720 0.12500000000000 0.64253981410790 35.453 > 12 48 Cl 0.41059505334720 0.62500000000000 0.64253981410790 35.453 > 12 49 Cl 0.58940494665280 0.37500000000000 0.35746018589210 35.453 > 13 50 Cl 0.58940494665280 0.87500000000000 0.35746018589210 35.453 > 13 51 Cl 0.58940494665280 0.37500000000000 0.85746018589210 35.453 > 13 52 Cl 0.58940494665280 0.87500000000000 0.85746018589210 35.453 > 13 53 Cl 0.91059505334720 0.12500000000000 0.10746018589210 35.453 > 14 54 Cl 0.91059505334720 0.62500000000000 0.10746018589210 35.453 > 14 55 Cl 0.91059505334720 0.12500000000000 0.60746018589210 35.453 > 14 56 Cl 0.91059505334720 0.62500000000000 0.60746018589210 35.453 > 14 *57 Cl 0.07472445749708 0.12500000000000 0.37386457293433 35.453 > 15 58 Cl 0.07472445749708 0.62500000000000 0.37386457293433 35.453 > 15 59 Cl 0.07472445749708 0.12500000000000 0.87386457293433 35.453 > 15 60 Cl 0.07472445749708 0.62500000000000 0.87386457293433 35.453 > 15 61 Cl 0.08940494665280 0.37500000000000 0.39253981410790 35.453 > 16 62 Cl 0.08940494665280 0.87500000000000 0.39253981410790 35.453 > 16 63 Cl 0.08940494665280 0.37500000000000 0.89253981410790 35.453 > 16 64 Cl 0.08940494665280 0.87500000000000 0.89253981410790 35.453 > 16 65 Cl 0.92527554250292 0.37500000000000 0.12613542706567 35.453 > 17 66 Cl 0.92527554250292 0.87500000000000 0.12613542706567 35.453 > 17 67 Cl 0.92527554250292 0.37500000000000 0.62613542706567 35.453 > 17 68 Cl 0.92527554250292 0.87500000000000 0.62613542706567 35.453 > 17 69 Cl 0.57472445749708 0.12500000000000 0.37613542706567 35.453 > 18 70 Cl 0.57472445749708 0.62500000000000 0.37613542706567 35.453 > 18 71 Cl 0.57472445749708 0.12500000000000 0.87613542706567 35.453 > 18 72 Cl 0.57472445749708 0.62500000000000 0.87613542706567 35.453 > 18 73 Cl 0.16630112668463 0.25318690483681 0.12439839064440 35.453 > 19 74 Cl 0.16630112668463 0.75318690483681 0.12439839064440 35.453 > 19 75 Cl 0.16630112668463 0.25318690483681 0.62439839064440 35.453 > 19 76 Cl 0.16630112668463 0.75318690483681 0.62439839064440 35.453 > 19 77 Cl 0.42527554250292 0.37500000000000 0.12386457293433 35.453 > 20 78 Cl 0.42527554250292 0.87500000000000 0.12386457293433 35.453 > 20 79 Cl 0.42527554250292 0.37500000000000 0.62386457293433 35.453 > 20 80 Cl 0.42527554250292 0.87500000000000 0.62386457293433 35.453 > 20 81 Cl 0.66630112668463 0.49681309516319 0.12560160935560 35.453 > 21 82 Cl 0.66630112668463 0.99681309516319 0.12560160935560 35.453 > 21 83 Cl 0.66630112668463 0.49681309516319 0.62560160935560 35.453 > 21 84 Cl 0.66630112668463 0.99681309516319 0.62560160935560 35.453 > 21 85 Cl 0.83369887331537 0.00318690483681 0.37560160935560 35.453 > 22 86 Cl 0.83369887331537 0.50318690483681 0.37560160935560 35.453 > 22 87 Cl 0.83369887331537 0.00318690483681 0.87560160935560 35.453 > 22 88 Cl 0.83369887331537 0.50318690483681 0.87560160935560 35.453 > 22 89 Cl 0.33369887331537 0.24681309516319 0.37439839064440 35.453 > 23 90 Cl 0.33369887331537 0.74681309516319 0.37439839064440 35.453 > 23 91 Cl 0.33369887331537 0.24681309516319 0.87439839064440 35.453 > 23 92 Cl 0.33369887331537 0.74681309516319 0.87439839064440 35.453 > 23 93 Cl 0.33369887331537 0.00318690483681 0.37439839064440 35.453 > 24 94 Cl 0.33369887331537 0.50318690483681 0.37439839064440 35.453 > 24 95 Cl 0.33369887331537 0.00318690483681 0.87439839064440 35.453 > 24 96 Cl 0.33369887331537 0.50318690483681 0.87439839064440 35.453 > 24 *97 Zn 0.58849739731017 0.37500000000000 0.04212861440282 65.380 > 25 98 Zn 0.58849739731017 0.87500000000000 0.04212861440282 65.380 > 25 99 Zn 0.58849739731017 0.37500000000000 0.54212861440282 65.380 > 25 100 Zn 0.58849739731017 0.87500000000000 0.54212861440282 65.380 > 25 101 Zn 0.08849739731017 0.37500000000000 0.20787138559718 65.380 > 26 102 Zn 0.08849739731017 0.87500000000000 0.20787138559718 65.380 > 26 103 Zn 0.08849739731017 0.37500000000000 0.70787138559718 65.380 > 26 104 Zn 0.08849739731017 0.87500000000000 0.70787138559718 65.380 > 26 105 Zn 0.41150260268983 0.12500000000000 0.45787138559718 65.380 > 27 106 Zn 0.41150260268983 0.62500000000000 0.45787138559718 65.380 > 27 107 Zn 0.41150260268983 0.12500000000000 0.95787138559718 65.380 > 27 108 Zn 0.41150260268983 0.62500000000000 0.95787138559718 65.380 > 27 109 Zn 0.91150260268983 0.12500000000000 0.29212861440282 65.380 > 28 110 Zn 0.91150260268983 0.62500000000000 0.29212861440282 65.380 > 28 111 Zn 0.91150260268983 0.12500000000000 0.79212861440282 65.380 > 28 112 Zn 0.91150260268983 0.62500000000000 0.79212861440282 65.380 > 28 ---------------------------------------------------------------------------- NAC parameters were read from "phonopy_mlp_eval_fc2_dataset.yaml.xz". --------------------------- Dielectric constant ---------------------------- 3.0094207 0.0000000 0.0000000 0.0000000 3.0383129 0.0000000 0.0000000 0.0000000 3.1898956 -------------------------- Born effective charges -------------------------- 1 Li 1.0292722 -0.1653348 -0.0577486 -0.1305159 1.1892769 0.0927416 0.0410046 -0.0446790 1.2516311 2 Li 1.0292722 -0.1653348 0.0577486 -0.1305159 1.1892769 -0.0927416 -0.0410046 0.0446790 1.2516311 3 Li 1.0292722 0.1653348 -0.0577486 0.1305159 1.1892769 -0.0927416 0.0410046 0.0446790 1.2516311 4 Li 1.0292722 0.1653348 0.0577486 0.1305159 1.1892769 0.0927416 -0.0410046 -0.0446790 1.2516311 5 Li 1.3411595 0.0000000 0.0372208 0.0000000 1.2032373 0.0000000 -0.0386648 0.0000000 1.1695551 6 Li 1.3411595 0.0000000 -0.0372208 0.0000000 1.2032373 0.0000000 0.0386648 0.0000000 1.1695551 7 Li 1.3411595 0.0000000 0.0372208 0.0000000 1.2032373 0.0000000 -0.0386648 0.0000000 1.1695551 8 Li 1.3411595 0.0000000 -0.0372208 0.0000000 1.2032373 0.0000000 0.0386648 0.0000000 1.1695551 9 Cl -0.9571304 -0.2038019 0.0349787 -0.2407154 -1.2827771 0.0338864 0.0158284 -0.0219206 -0.9836987 10 Cl -0.9571304 0.2038019 0.0349787 0.2407154 -1.2827771 -0.0338864 0.0158284 0.0219206 -0.9836987 11 Cl -0.9571304 0.2038019 -0.0349787 0.2407154 -1.2827771 0.0338864 -0.0158284 -0.0219206 -0.9836987 12 Cl -0.8008693 0.0000000 -0.0078737 0.0000000 -0.8051801 0.0000000 -0.0111694 0.0000000 -1.5556864 13 Cl -0.8008693 0.0000000 -0.0078737 0.0000000 -0.8051801 0.0000000 -0.0111694 0.0000000 -1.5556864 14 Cl -0.8008693 0.0000000 0.0078737 0.0000000 -0.8051801 0.0000000 0.0111694 0.0000000 -1.5556864 15 Cl -1.3505236 0.0000000 -0.0288000 0.0000000 -0.8233169 0.0000000 0.0337709 0.0000000 -0.9926138 16 Cl -0.8008693 0.0000000 0.0078737 0.0000000 -0.8051801 0.0000000 0.0111694 0.0000000 -1.5556864 17 Cl -1.3505236 0.0000000 -0.0288000 0.0000000 -0.8233169 0.0000000 0.0337709 0.0000000 -0.9926138 18 Cl -1.3505236 0.0000000 0.0288000 0.0000000 -0.8233169 0.0000000 -0.0337709 0.0000000 -0.9926138 19 Cl -0.9571304 0.2038019 0.0349787 0.2407154 -1.2827771 -0.0338864 0.0158284 0.0219206 -0.9836987 20 Cl -1.3505236 0.0000000 0.0288000 0.0000000 -0.8233169 0.0000000 -0.0337709 0.0000000 -0.9926138 21 Cl -0.9571304 -0.2038019 -0.0349787 -0.2407154 -1.2827771 -0.0338864 -0.0158284 0.0219206 -0.9836987 22 Cl -0.9571304 -0.2038019 0.0349787 -0.2407154 -1.2827771 0.0338864 0.0158284 -0.0219206 -0.9836987 23 Cl -0.9571304 0.2038019 -0.0349787 0.2407154 -1.2827771 0.0338864 -0.0158284 -0.0219206 -0.9836987 24 Cl -0.9571304 -0.2038019 -0.0349787 -0.2407154 -1.2827771 -0.0338864 -0.0158284 0.0219206 -0.9836987 25 Zn 1.6952220 0.0000000 -0.0090763 0.0000000 1.8015371 0.0000000 -0.0019701 0.0000000 2.0945114 26 Zn 1.6952220 0.0000000 0.0090763 0.0000000 1.8015371 0.0000000 0.0019701 0.0000000 2.0945114 27 Zn 1.6952220 0.0000000 -0.0090763 0.0000000 1.8015371 0.0000000 -0.0019701 0.0000000 2.0945114 28 Zn 1.6952220 0.0000000 0.0090763 0.0000000 1.8015371 0.0000000 0.0019701 0.0000000 2.0945114 ---------------------------------------------------------------------------- Displacement-force dataset was read from "phonopy_mlp_eval_fc2_dataset.yaml.xz". -------------------------------- Symfc start ------------------------------- Symfc version 1.5.4 (https://github.com/symfc/symfc) Citation: A. Seko and A. Togo, Phys. Rev. B, 110, 214302 (2024) Computing [2] order force constants. Permutation basis: 336/336 Permutation basis: 14448/14448 Construct permutation basis matrix. Finding block diagonal structure in projector. Using scipy connected_components. Rank of projector: 1910 Number of blocks in projector: 1910 Finding block diagonal structure in projector. Using scipy connected_components. Number of blocks in projector (Sum rule): 6 --- Eigsh_solver_block: 1 / 6 --- Block_size: 458 Use standard eigh solver. --- Eigsh_solver_block: 2 / 6 --- Block_size: 330 Use standard eigh solver. --- Eigsh_solver_block: 3 / 6 --- Block_size: 330 Use standard eigh solver. --- Eigsh_solver_block: 4 / 6 --- Block_size: 264 Use standard eigh solver. --- Eigsh_solver_block: 5 / 6 --- Block_size: 264 Use standard eigh solver. --- Eigsh_solver_block: 6 / 6 --- Block_size: 264 Use standard eigh solver. Tree of FC basis block matrices: - (1910, 1872), data: False |-- (264, 258), data: True |-- (264, 258), data: True |-- (264, 258), data: True |-- (330, 326), data: True |-- (330, 326), data: True |-- (458, 446), data: True ----- Solver_atoms: 1 -- 112 / 112 Time (Solver_compr_matrix_reshape): 0.003 Solver_block: 100 / 480 - Time: 3.110 Solver_block: 200 / 480 - Time: 3.128 Solver_block: 300 / 480 - Time: 3.125 Solver_block: 400 / 480 - Time: 3.105 Solver_block: 480 / 480 - Time: 2.511 Solver: Calculate X.T @ X and X.T @ y (disp @ compr @ eigvecs).T @ (disp @ compr @ eigvecs): 15.227 --------------------------------- Symfc end -------------------------------- Max drift of force constants: 0.00000000 (zz) 0.00000000 (zz) Permutation basis: 336/336 Permutation basis: 14448/14448 Construct permutation basis matrix. Finding block diagonal structure in projector. Using scipy connected_components. Rank of projector: 1910 Number of blocks in projector: 1910 Finding block diagonal structure in projector. Using scipy connected_components. Number of blocks in projector (Sum rule): 6 --- Eigsh_solver_block: 1 / 6 --- Block_size: 458 Use standard eigh solver. --- Eigsh_solver_block: 2 / 6 --- Block_size: 330 Use standard eigh solver. --- Eigsh_solver_block: 3 / 6 --- Block_size: 330 Use standard eigh solver. --- Eigsh_solver_block: 4 / 6 --- Block_size: 264 Use standard eigh solver. --- Eigsh_solver_block: 5 / 6 --- Block_size: 264 Use standard eigh solver. --- Eigsh_solver_block: 6 / 6 --- Block_size: 264 Use standard eigh solver. Tree of FC basis block matrices: - (1910, 1872), data: False |-- (264, 258), data: True |-- (264, 258), data: True |-- (264, 258), data: True |-- (330, 326), data: True |-- (330, 326), data: True |-- (458, 446), data: True Max drift after symmetrization by symfc projector: 0.00000000 (zz) 0.00000000 (zz) Force constants are written into "force_constants.hdf5". ---------------------------------------------------------------------------- One of the following run modes may be specified for phonon calculations. - Mesh sampling (MESH, --mesh) - Q-points (QPOINTS, --qpoints) - Band structure (BAND, --band) - Animation (ANIME, --anime) - Modulation (MODULATION, --modulation) - Characters of Irreps (IRREPS, --irreps) - Create displacements (CREATE_DISPLACEMENTS, -d) ---------------------------------------------------------------------------- Summary of calculation was written in "phonopy.yaml". -------------------------[time 2026-01-08 05:25:41]------------------------- _ ___ _ __ __| | / _ \ '_ \ / _` | | __/ | | | (_| | \___|_| |_|\__,_| ---------------------------- ------ calculate fc3 ------- ---------------------------- _ _____ _ __ | |__ ___ _ __ ___|___ / _ __ _ _ | '_ \| '_ \ / _ \| '_ \ / _ \ |_ \| '_ \| | | | | |_) | | | | (_) | | | | (_) |__) | |_) | |_| | | .__/|_| |_|\___/|_| |_|\___/____/| .__/ \__, | |_| |_| |___/ 3.23.0 -------------------------[time 2026-01-08 05:25:42]------------------------- Compiled with OpenMP support (max 128 threads). Running in phono3py.load mode. Python version 3.14.2 Spglib version 2.6.1 ----------------------------- General settings ----------------------------- Run mode: force constants HDF5 data compression filter: gzip Crystal structure was read from "phono3py_mlp_eval_fc3_disp.yaml.xz". Supercell (dim): [1 2 2] Primitive matrix: [1. 0. 0.] [0. 1. 0.] [0. 0. 1.] Spacegroup: Pnma (62) ------------------------------ primitive cell ------------------------------ Lattice vectors: a 12.619904010000001 0.000000000000000 0.000000000000000 b 0.000000000000000 7.315430059999999 0.000000000000000 c 0.000000000000000 0.000000000000000 6.026875050000000 Atomic positions (fractional): 1 Li 0.50000000000000 0.00000000000000 0.50000000000000 6.941 2 Li 0.00000000000000 0.00000000000000 0.00000000000000 6.941 3 Li 0.50000000000000 0.50000000000000 0.50000000000000 6.941 4 Li 0.00000000000000 0.50000000000000 0.00000000000000 6.941 5 Li 0.76763852940171 0.75000000000000 0.50318700868316 6.941 6 Li 0.73236147059829 0.25000000000000 0.00318700868316 6.941 7 Li 0.23236147059829 0.25000000000000 0.49681299131684 6.941 8 Li 0.26763852940171 0.75000000000000 0.99681299131684 6.941 9 Cl 0.16630112668463 0.99362619032638 0.24879678128880 35.453 10 Cl 0.83369887331537 0.49362619032638 0.75120321871120 35.453 11 Cl 0.66630112668463 0.50637380967362 0.25120321871120 35.453 12 Cl 0.41059505334720 0.25000000000000 0.28507962821579 35.453 13 Cl 0.58940494665280 0.75000000000000 0.71492037178421 35.453 14 Cl 0.91059505334720 0.25000000000000 0.21492037178421 35.453 15 Cl 0.07472445749708 0.25000000000000 0.74772914586866 35.453 16 Cl 0.08940494665280 0.75000000000000 0.78507962821579 35.453 17 Cl 0.92527554250292 0.75000000000000 0.25227085413134 35.453 18 Cl 0.57472445749708 0.25000000000000 0.75227085413134 35.453 19 Cl 0.16630112668463 0.50637380967362 0.24879678128880 35.453 20 Cl 0.42527554250292 0.75000000000000 0.24772914586866 35.453 21 Cl 0.66630112668463 0.99362619032638 0.25120321871120 35.453 22 Cl 0.83369887331537 0.00637380967362 0.75120321871120 35.453 23 Cl 0.33369887331537 0.49362619032638 0.74879678128880 35.453 24 Cl 0.33369887331537 0.00637380967362 0.74879678128880 35.453 25 Zn 0.58849739731017 0.75000000000000 0.08425722880565 65.380 26 Zn 0.08849739731017 0.75000000000000 0.41574277119435 65.380 27 Zn 0.41150260268983 0.25000000000000 0.91574277119435 65.380 28 Zn 0.91150260268983 0.25000000000000 0.58425722880565 65.380 -------------------------------- supercell --------------------------------- Lattice vectors: a 12.619904010000001 0.000000000000000 0.000000000000000 b 0.000000000000000 14.630860119999998 0.000000000000000 c 0.000000000000000 0.000000000000000 12.053750100000000 Atomic positions (fractional): 1 Li 0.50000000000000 0.00000000000000 0.25000000000000 6.941 > 1 2 Li 0.50000000000000 0.50000000000000 0.25000000000000 6.941 > 1 3 Li 0.50000000000000 0.00000000000000 0.75000000000000 6.941 > 1 4 Li 0.50000000000000 0.50000000000000 0.75000000000000 6.941 > 1 5 Li 0.00000000000000 0.00000000000000 0.00000000000000 6.941 > 5 6 Li 0.00000000000000 0.50000000000000 0.00000000000000 6.941 > 5 7 Li 0.00000000000000 0.00000000000000 0.50000000000000 6.941 > 5 8 Li 0.00000000000000 0.50000000000000 0.50000000000000 6.941 > 5 9 Li 0.50000000000000 0.25000000000000 0.25000000000000 6.941 > 9 10 Li 0.50000000000000 0.75000000000000 0.25000000000000 6.941 > 9 11 Li 0.50000000000000 0.25000000000000 0.75000000000000 6.941 > 9 12 Li 0.50000000000000 0.75000000000000 0.75000000000000 6.941 > 9 13 Li 0.00000000000000 0.25000000000000 0.00000000000000 6.941 > 13 14 Li 0.00000000000000 0.75000000000000 0.00000000000000 6.941 > 13 15 Li 0.00000000000000 0.25000000000000 0.50000000000000 6.941 > 13 16 Li 0.00000000000000 0.75000000000000 0.50000000000000 6.941 > 13 17 Li 0.76763852940171 0.37500000000000 0.25159350434158 6.941 > 17 18 Li 0.76763852940171 0.87500000000000 0.25159350434158 6.941 > 17 19 Li 0.76763852940171 0.37500000000000 0.75159350434158 6.941 > 17 20 Li 0.76763852940171 0.87500000000000 0.75159350434158 6.941 > 17 21 Li 0.73236147059829 0.12500000000000 0.00159350434158 6.941 > 21 22 Li 0.73236147059829 0.62500000000000 0.00159350434158 6.941 > 21 23 Li 0.73236147059829 0.12500000000000 0.50159350434158 6.941 > 21 24 Li 0.73236147059829 0.62500000000000 0.50159350434158 6.941 > 21 25 Li 0.23236147059829 0.12500000000000 0.24840649565842 6.941 > 25 26 Li 0.23236147059829 0.62500000000000 0.24840649565842 6.941 > 25 27 Li 0.23236147059829 0.12500000000000 0.74840649565842 6.941 > 25 28 Li 0.23236147059829 0.62500000000000 0.74840649565842 6.941 > 25 29 Li 0.26763852940171 0.37500000000000 0.49840649565842 6.941 > 29 30 Li 0.26763852940171 0.87500000000000 0.49840649565842 6.941 > 29 31 Li 0.26763852940171 0.37500000000000 0.99840649565842 6.941 > 29 32 Li 0.26763852940171 0.87500000000000 0.99840649565842 6.941 > 29 33 Cl 0.16630112668463 0.49681309516319 0.12439839064440 35.453 > 33 34 Cl 0.16630112668463 0.99681309516319 0.12439839064440 35.453 > 33 35 Cl 0.16630112668463 0.49681309516319 0.62439839064440 35.453 > 33 36 Cl 0.16630112668463 0.99681309516319 0.62439839064440 35.453 > 33 37 Cl 0.83369887331537 0.24681309516319 0.37560160935560 35.453 > 37 38 Cl 0.83369887331537 0.74681309516319 0.37560160935560 35.453 > 37 39 Cl 0.83369887331537 0.24681309516319 0.87560160935560 35.453 > 37 40 Cl 0.83369887331537 0.74681309516319 0.87560160935560 35.453 > 37 41 Cl 0.66630112668463 0.25318690483681 0.12560160935560 35.453 > 41 42 Cl 0.66630112668463 0.75318690483681 0.12560160935560 35.453 > 41 43 Cl 0.66630112668463 0.25318690483681 0.62560160935560 35.453 > 41 44 Cl 0.66630112668463 0.75318690483681 0.62560160935560 35.453 > 41 45 Cl 0.41059505334720 0.12500000000000 0.14253981410790 35.453 > 45 46 Cl 0.41059505334720 0.62500000000000 0.14253981410790 35.453 > 45 47 Cl 0.41059505334720 0.12500000000000 0.64253981410790 35.453 > 45 48 Cl 0.41059505334720 0.62500000000000 0.64253981410790 35.453 > 45 49 Cl 0.58940494665280 0.37500000000000 0.35746018589210 35.453 > 49 50 Cl 0.58940494665280 0.87500000000000 0.35746018589210 35.453 > 49 51 Cl 0.58940494665280 0.37500000000000 0.85746018589210 35.453 > 49 52 Cl 0.58940494665280 0.87500000000000 0.85746018589210 35.453 > 49 53 Cl 0.91059505334720 0.12500000000000 0.10746018589210 35.453 > 53 54 Cl 0.91059505334720 0.62500000000000 0.10746018589210 35.453 > 53 55 Cl 0.91059505334720 0.12500000000000 0.60746018589210 35.453 > 53 56 Cl 0.91059505334720 0.62500000000000 0.60746018589210 35.453 > 53 57 Cl 0.07472445749708 0.12500000000000 0.37386457293433 35.453 > 57 58 Cl 0.07472445749708 0.62500000000000 0.37386457293433 35.453 > 57 59 Cl 0.07472445749708 0.12500000000000 0.87386457293433 35.453 > 57 60 Cl 0.07472445749708 0.62500000000000 0.87386457293433 35.453 > 57 61 Cl 0.08940494665280 0.37500000000000 0.39253981410790 35.453 > 61 62 Cl 0.08940494665280 0.87500000000000 0.39253981410790 35.453 > 61 63 Cl 0.08940494665280 0.37500000000000 0.89253981410790 35.453 > 61 64 Cl 0.08940494665280 0.87500000000000 0.89253981410790 35.453 > 61 65 Cl 0.92527554250292 0.37500000000000 0.12613542706567 35.453 > 65 66 Cl 0.92527554250292 0.87500000000000 0.12613542706567 35.453 > 65 67 Cl 0.92527554250292 0.37500000000000 0.62613542706567 35.453 > 65 68 Cl 0.92527554250292 0.87500000000000 0.62613542706567 35.453 > 65 69 Cl 0.57472445749708 0.12500000000000 0.37613542706567 35.453 > 69 70 Cl 0.57472445749708 0.62500000000000 0.37613542706567 35.453 > 69 71 Cl 0.57472445749708 0.12500000000000 0.87613542706567 35.453 > 69 72 Cl 0.57472445749708 0.62500000000000 0.87613542706567 35.453 > 69 73 Cl 0.16630112668463 0.25318690483681 0.12439839064440 35.453 > 73 74 Cl 0.16630112668463 0.75318690483681 0.12439839064440 35.453 > 73 75 Cl 0.16630112668463 0.25318690483681 0.62439839064440 35.453 > 73 76 Cl 0.16630112668463 0.75318690483681 0.62439839064440 35.453 > 73 77 Cl 0.42527554250292 0.37500000000000 0.12386457293433 35.453 > 77 78 Cl 0.42527554250292 0.87500000000000 0.12386457293433 35.453 > 77 79 Cl 0.42527554250292 0.37500000000000 0.62386457293433 35.453 > 77 80 Cl 0.42527554250292 0.87500000000000 0.62386457293433 35.453 > 77 81 Cl 0.66630112668463 0.49681309516319 0.12560160935560 35.453 > 81 82 Cl 0.66630112668463 0.99681309516319 0.12560160935560 35.453 > 81 83 Cl 0.66630112668463 0.49681309516319 0.62560160935560 35.453 > 81 84 Cl 0.66630112668463 0.99681309516319 0.62560160935560 35.453 > 81 85 Cl 0.83369887331537 0.00318690483681 0.37560160935560 35.453 > 85 86 Cl 0.83369887331537 0.50318690483681 0.37560160935560 35.453 > 85 87 Cl 0.83369887331537 0.00318690483681 0.87560160935560 35.453 > 85 88 Cl 0.83369887331537 0.50318690483681 0.87560160935560 35.453 > 85 89 Cl 0.33369887331537 0.24681309516319 0.37439839064440 35.453 > 89 90 Cl 0.33369887331537 0.74681309516319 0.37439839064440 35.453 > 89 91 Cl 0.33369887331537 0.24681309516319 0.87439839064440 35.453 > 89 92 Cl 0.33369887331537 0.74681309516319 0.87439839064440 35.453 > 89 93 Cl 0.33369887331537 0.00318690483681 0.37439839064440 35.453 > 93 94 Cl 0.33369887331537 0.50318690483681 0.37439839064440 35.453 > 93 95 Cl 0.33369887331537 0.00318690483681 0.87439839064440 35.453 > 93 96 Cl 0.33369887331537 0.50318690483681 0.87439839064440 35.453 > 93 97 Zn 0.58849739731017 0.37500000000000 0.04212861440282 65.380 > 97 98 Zn 0.58849739731017 0.87500000000000 0.04212861440282 65.380 > 97 99 Zn 0.58849739731017 0.37500000000000 0.54212861440282 65.380 > 97 100 Zn 0.58849739731017 0.87500000000000 0.54212861440282 65.380 > 97 101 Zn 0.08849739731017 0.37500000000000 0.20787138559718 65.380 > 101 102 Zn 0.08849739731017 0.87500000000000 0.20787138559718 65.380 > 101 103 Zn 0.08849739731017 0.37500000000000 0.70787138559718 65.380 > 101 104 Zn 0.08849739731017 0.87500000000000 0.70787138559718 65.380 > 101 105 Zn 0.41150260268983 0.12500000000000 0.45787138559718 65.380 > 105 106 Zn 0.41150260268983 0.62500000000000 0.45787138559718 65.380 > 105 107 Zn 0.41150260268983 0.12500000000000 0.95787138559718 65.380 > 105 108 Zn 0.41150260268983 0.62500000000000 0.95787138559718 65.380 > 105 109 Zn 0.91150260268983 0.12500000000000 0.29212861440282 65.380 > 109 110 Zn 0.91150260268983 0.62500000000000 0.29212861440282 65.380 > 109 111 Zn 0.91150260268983 0.12500000000000 0.79212861440282 65.380 > 109 112 Zn 0.91150260268983 0.62500000000000 0.79212861440282 65.380 > 109 ---------------------------------------------------------------------------- NAC parameters were read from "phono3py_mlp_eval_fc3_disp.yaml.xz". --------------------------- Dielectric constant ---------------------------- 3.0094207 0.0000000 0.0000000 0.0000000 3.0383129 0.0000000 0.0000000 0.0000000 3.1898956 -------------------------- Born effective charges -------------------------- 1 Li 1.0292722 -0.1653348 -0.0577486 -0.1305159 1.1892769 0.0927416 0.0410046 -0.0446790 1.2516311 2 Li 1.0292722 -0.1653348 0.0577486 -0.1305159 1.1892769 -0.0927416 -0.0410046 0.0446790 1.2516311 3 Li 1.0292722 0.1653348 -0.0577486 0.1305159 1.1892769 -0.0927416 0.0410046 0.0446790 1.2516311 4 Li 1.0292722 0.1653348 0.0577486 0.1305159 1.1892769 0.0927416 -0.0410046 -0.0446790 1.2516311 5 Li 1.3411595 0.0000000 0.0372208 0.0000000 1.2032373 0.0000000 -0.0386648 0.0000000 1.1695551 6 Li 1.3411595 0.0000000 -0.0372208 0.0000000 1.2032373 0.0000000 0.0386648 0.0000000 1.1695551 7 Li 1.3411595 0.0000000 0.0372208 0.0000000 1.2032373 0.0000000 -0.0386648 0.0000000 1.1695551 8 Li 1.3411595 0.0000000 -0.0372208 0.0000000 1.2032373 0.0000000 0.0386648 0.0000000 1.1695551 9 Cl -0.9571304 -0.2038019 0.0349787 -0.2407154 -1.2827771 0.0338864 0.0158284 -0.0219206 -0.9836987 10 Cl -0.9571304 0.2038019 0.0349787 0.2407154 -1.2827771 -0.0338864 0.0158284 0.0219206 -0.9836987 11 Cl -0.9571304 0.2038019 -0.0349787 0.2407154 -1.2827771 0.0338864 -0.0158284 -0.0219206 -0.9836987 12 Cl -0.8008693 0.0000000 -0.0078737 0.0000000 -0.8051801 0.0000000 -0.0111694 0.0000000 -1.5556864 13 Cl -0.8008693 0.0000000 -0.0078737 0.0000000 -0.8051801 0.0000000 -0.0111694 0.0000000 -1.5556864 14 Cl -0.8008693 0.0000000 0.0078737 0.0000000 -0.8051801 0.0000000 0.0111694 0.0000000 -1.5556864 15 Cl -1.3505236 0.0000000 -0.0288000 0.0000000 -0.8233169 0.0000000 0.0337709 0.0000000 -0.9926138 16 Cl -0.8008693 0.0000000 0.0078737 0.0000000 -0.8051801 0.0000000 0.0111694 0.0000000 -1.5556864 17 Cl -1.3505236 0.0000000 -0.0288000 0.0000000 -0.8233169 0.0000000 0.0337709 0.0000000 -0.9926138 18 Cl -1.3505236 0.0000000 0.0288000 0.0000000 -0.8233169 0.0000000 -0.0337709 0.0000000 -0.9926138 19 Cl -0.9571304 0.2038019 0.0349787 0.2407154 -1.2827771 -0.0338864 0.0158284 0.0219206 -0.9836987 20 Cl -1.3505236 0.0000000 0.0288000 0.0000000 -0.8233169 0.0000000 -0.0337709 0.0000000 -0.9926138 21 Cl -0.9571304 -0.2038019 -0.0349787 -0.2407154 -1.2827771 -0.0338864 -0.0158284 0.0219206 -0.9836987 22 Cl -0.9571304 -0.2038019 0.0349787 -0.2407154 -1.2827771 0.0338864 0.0158284 -0.0219206 -0.9836987 23 Cl -0.9571304 0.2038019 -0.0349787 0.2407154 -1.2827771 0.0338864 -0.0158284 -0.0219206 -0.9836987 24 Cl -0.9571304 -0.2038019 -0.0349787 -0.2407154 -1.2827771 -0.0338864 -0.0158284 0.0219206 -0.9836987 25 Zn 1.6952220 0.0000000 -0.0090763 0.0000000 1.8015371 0.0000000 -0.0019701 0.0000000 2.0945114 26 Zn 1.6952220 0.0000000 0.0090763 0.0000000 1.8015371 0.0000000 0.0019701 0.0000000 2.0945114 27 Zn 1.6952220 0.0000000 -0.0090763 0.0000000 1.8015371 0.0000000 -0.0019701 0.0000000 2.0945114 28 Zn 1.6952220 0.0000000 0.0090763 0.0000000 1.8015371 0.0000000 0.0019701 0.0000000 2.0945114 ---------------------------------------------------------------------------- Sets of supercell forces were read from "FORCES_FC3.xz". Displacement dataset for fc3 was read from "phono3py_mlp_eval_fc3_disp.yaml.xz". ----------------------------- Force constants ------------------------------ Computing fc3[ 1, x, x ] using numpy.linalg.pinv. Displacements (in Angstrom): [ 0.0100 0.0000 0.0000] [-0.0100 0.0000 0.0000] [ 0.0000 0.0100 0.0000] [ 0.0000 -0.0100 0.0000] [ 0.0000 0.0000 0.0100] [ 0.0000 0.0000 -0.0100] Computing fc3[ 17, x, x ] using numpy.linalg.pinv. Displacements (in Angstrom): [ 0.0100 0.0000 0.0000] [-0.0100 0.0000 0.0000] [ 0.0000 0.0100 0.0000] [ 0.0000 -0.0100 0.0000] [ 0.0000 0.0000 0.0100] [ 0.0000 0.0000 -0.0100] Computing fc3[ 33, x, x ] using numpy.linalg.pinv. Displacements (in Angstrom): [ 0.0100 0.0000 0.0000] [-0.0100 0.0000 0.0000] [ 0.0000 0.0100 0.0000] [ 0.0000 -0.0100 0.0000] [ 0.0000 0.0000 0.0100] [ 0.0000 0.0000 -0.0100] Computing fc3[ 45, x, x ] using numpy.linalg.pinv. Displacements (in Angstrom): [ 0.0100 0.0000 0.0000] [-0.0100 0.0000 0.0000] [ 0.0000 0.0100 0.0000] [ 0.0000 -0.0100 0.0000] [ 0.0000 0.0000 0.0100] [ 0.0000 0.0000 -0.0100] Computing fc3[ 57, x, x ] using numpy.linalg.pinv. Displacements (in Angstrom): [ 0.0100 0.0000 0.0000] [-0.0100 0.0000 0.0000] [ 0.0000 0.0100 0.0000] [ 0.0000 -0.0100 0.0000] [ 0.0000 0.0000 0.0100] [ 0.0000 0.0000 -0.0100] Computing fc3[ 97, x, x ] using numpy.linalg.pinv. Displacements (in Angstrom): [ 0.0100 0.0000 0.0000] [-0.0100 0.0000 0.0000] [ 0.0000 0.0100 0.0000] [ 0.0000 -0.0100 0.0000] [ 0.0000 0.0000 0.0100] [ 0.0000 0.0000 -0.0100] Expanding fc3. Symmetrizing fc3 by traditional approach (N=3). Symmetrizing fc2 by traditional approach (N=3). Max drift of fc3: -0.00000001 (xxx) -0.00000001 (xxx) -0.00000001 (xxx) fc3 was written into "fc3.hdf5". Max drift of fc2: 0.00000000 (xz) 0.00000000 (xz) fc2 was written into "fc2.hdf5". --------------------------- Calculation settings --------------------------- Non-analytical term correction (NAC): True NAC unit conversion factor: 14.39965 BZ integration: Tetrahedron-method Temperatures: 0.0 300.0 Cutoff frequency: 0.01 Frequency conversion factor to THz: 15.63330 ----------- None of ph-ph interaction calculation was performed. ----------- Summary of calculation was written in "phono3py.yaml". -------------------------[time 2026-01-08 05:26:06]------------------------- _ ___ _ __ __| | / _ \ '_ \ / _` | | __/ | | | (_| | \___|_| |_|\__,_| ---------------------------- ------ calculate LTC ------- ---------------------------- _ _____ _ __ | |__ ___ _ __ ___|___ / _ __ _ _ | '_ \| '_ \ / _ \| '_ \ / _ \ |_ \| '_ \| | | | | |_) | | | | (_) | | | | (_) |__) | |_) | |_| | | .__/|_| |_|\___/|_| |_|\___/____/| .__/ \__, | |_| |_| |___/ 3.23.0 -------------------------[time 2026-01-08 05:26:07]------------------------- Compiled with OpenMP support (max 128 threads). Running in phono3py.load mode. Python version 3.14.2 Spglib version 2.6.1 ----------------------------- General settings ----------------------------- Run mode: conductivity-RTA HDF5 data compression filter: gzip Crystal structure was read from "phono3py.yaml". Supercell (dim): [1 2 2] Primitive matrix: [1. 0. 0.] [0. 1. 0.] [0. 0. 1.] Spacegroup: Pnma (62) ------------------------------ primitive cell ------------------------------ Lattice vectors: a 12.619904010000001 0.000000000000000 0.000000000000000 b 0.000000000000000 7.315430059999999 0.000000000000000 c 0.000000000000000 0.000000000000000 6.026875050000000 Atomic positions (fractional): 1 Li 0.50000000000000 0.00000000000000 0.50000000000000 6.941 2 Li 0.00000000000000 0.00000000000000 0.00000000000000 6.941 3 Li 0.50000000000000 0.50000000000000 0.50000000000000 6.941 4 Li 0.00000000000000 0.50000000000000 0.00000000000000 6.941 5 Li 0.76763852940171 0.75000000000000 0.50318700868316 6.941 6 Li 0.73236147059829 0.25000000000000 0.00318700868316 6.941 7 Li 0.23236147059829 0.25000000000000 0.49681299131684 6.941 8 Li 0.26763852940171 0.75000000000000 0.99681299131684 6.941 9 Cl 0.16630112668463 0.99362619032638 0.24879678128880 35.453 10 Cl 0.83369887331537 0.49362619032638 0.75120321871120 35.453 11 Cl 0.66630112668463 0.50637380967362 0.25120321871120 35.453 12 Cl 0.41059505334720 0.25000000000000 0.28507962821579 35.453 13 Cl 0.58940494665280 0.75000000000000 0.71492037178421 35.453 14 Cl 0.91059505334720 0.25000000000000 0.21492037178421 35.453 15 Cl 0.07472445749708 0.25000000000000 0.74772914586866 35.453 16 Cl 0.08940494665280 0.75000000000000 0.78507962821579 35.453 17 Cl 0.92527554250292 0.75000000000000 0.25227085413134 35.453 18 Cl 0.57472445749708 0.25000000000000 0.75227085413134 35.453 19 Cl 0.16630112668463 0.50637380967362 0.24879678128880 35.453 20 Cl 0.42527554250292 0.75000000000000 0.24772914586866 35.453 21 Cl 0.66630112668463 0.99362619032638 0.25120321871120 35.453 22 Cl 0.83369887331537 0.00637380967362 0.75120321871120 35.453 23 Cl 0.33369887331537 0.49362619032638 0.74879678128880 35.453 24 Cl 0.33369887331537 0.00637380967362 0.74879678128880 35.453 25 Zn 0.58849739731017 0.75000000000000 0.08425722880565 65.380 26 Zn 0.08849739731017 0.75000000000000 0.41574277119435 65.380 27 Zn 0.41150260268983 0.25000000000000 0.91574277119435 65.380 28 Zn 0.91150260268983 0.25000000000000 0.58425722880565 65.380 -------------------------------- supercell --------------------------------- Lattice vectors: a 12.619904010000001 0.000000000000000 0.000000000000000 b 0.000000000000000 14.630860119999998 0.000000000000000 c 0.000000000000000 0.000000000000000 12.053750100000000 Atomic positions (fractional): 1 Li 0.50000000000000 0.00000000000000 0.25000000000000 6.941 > 1 2 Li 0.50000000000000 0.50000000000000 0.25000000000000 6.941 > 1 3 Li 0.50000000000000 0.00000000000000 0.75000000000000 6.941 > 1 4 Li 0.50000000000000 0.50000000000000 0.75000000000000 6.941 > 1 5 Li 0.00000000000000 0.00000000000000 0.00000000000000 6.941 > 5 6 Li 0.00000000000000 0.50000000000000 0.00000000000000 6.941 > 5 7 Li 0.00000000000000 0.00000000000000 0.50000000000000 6.941 > 5 8 Li 0.00000000000000 0.50000000000000 0.50000000000000 6.941 > 5 9 Li 0.50000000000000 0.25000000000000 0.25000000000000 6.941 > 9 10 Li 0.50000000000000 0.75000000000000 0.25000000000000 6.941 > 9 11 Li 0.50000000000000 0.25000000000000 0.75000000000000 6.941 > 9 12 Li 0.50000000000000 0.75000000000000 0.75000000000000 6.941 > 9 13 Li 0.00000000000000 0.25000000000000 0.00000000000000 6.941 > 13 14 Li 0.00000000000000 0.75000000000000 0.00000000000000 6.941 > 13 15 Li 0.00000000000000 0.25000000000000 0.50000000000000 6.941 > 13 16 Li 0.00000000000000 0.75000000000000 0.50000000000000 6.941 > 13 17 Li 0.76763852940171 0.37500000000000 0.25159350434158 6.941 > 17 18 Li 0.76763852940171 0.87500000000000 0.25159350434158 6.941 > 17 19 Li 0.76763852940171 0.37500000000000 0.75159350434158 6.941 > 17 20 Li 0.76763852940171 0.87500000000000 0.75159350434158 6.941 > 17 21 Li 0.73236147059829 0.12500000000000 0.00159350434158 6.941 > 21 22 Li 0.73236147059829 0.62500000000000 0.00159350434158 6.941 > 21 23 Li 0.73236147059829 0.12500000000000 0.50159350434158 6.941 > 21 24 Li 0.73236147059829 0.62500000000000 0.50159350434158 6.941 > 21 25 Li 0.23236147059829 0.12500000000000 0.24840649565842 6.941 > 25 26 Li 0.23236147059829 0.62500000000000 0.24840649565842 6.941 > 25 27 Li 0.23236147059829 0.12500000000000 0.74840649565842 6.941 > 25 28 Li 0.23236147059829 0.62500000000000 0.74840649565842 6.941 > 25 29 Li 0.26763852940171 0.37500000000000 0.49840649565842 6.941 > 29 30 Li 0.26763852940171 0.87500000000000 0.49840649565842 6.941 > 29 31 Li 0.26763852940171 0.37500000000000 0.99840649565842 6.941 > 29 32 Li 0.26763852940171 0.87500000000000 0.99840649565842 6.941 > 29 33 Cl 0.16630112668463 0.49681309516319 0.12439839064440 35.453 > 33 34 Cl 0.16630112668463 0.99681309516319 0.12439839064440 35.453 > 33 35 Cl 0.16630112668463 0.49681309516319 0.62439839064440 35.453 > 33 36 Cl 0.16630112668463 0.99681309516319 0.62439839064440 35.453 > 33 37 Cl 0.83369887331537 0.24681309516319 0.37560160935560 35.453 > 37 38 Cl 0.83369887331537 0.74681309516319 0.37560160935560 35.453 > 37 39 Cl 0.83369887331537 0.24681309516319 0.87560160935560 35.453 > 37 40 Cl 0.83369887331537 0.74681309516319 0.87560160935560 35.453 > 37 41 Cl 0.66630112668463 0.25318690483681 0.12560160935560 35.453 > 41 42 Cl 0.66630112668463 0.75318690483681 0.12560160935560 35.453 > 41 43 Cl 0.66630112668463 0.25318690483681 0.62560160935560 35.453 > 41 44 Cl 0.66630112668463 0.75318690483681 0.62560160935560 35.453 > 41 45 Cl 0.41059505334720 0.12500000000000 0.14253981410790 35.453 > 45 46 Cl 0.41059505334720 0.62500000000000 0.14253981410790 35.453 > 45 47 Cl 0.41059505334720 0.12500000000000 0.64253981410790 35.453 > 45 48 Cl 0.41059505334720 0.62500000000000 0.64253981410790 35.453 > 45 49 Cl 0.58940494665280 0.37500000000000 0.35746018589210 35.453 > 49 50 Cl 0.58940494665280 0.87500000000000 0.35746018589210 35.453 > 49 51 Cl 0.58940494665280 0.37500000000000 0.85746018589210 35.453 > 49 52 Cl 0.58940494665280 0.87500000000000 0.85746018589210 35.453 > 49 53 Cl 0.91059505334720 0.12500000000000 0.10746018589210 35.453 > 53 54 Cl 0.91059505334720 0.62500000000000 0.10746018589210 35.453 > 53 55 Cl 0.91059505334720 0.12500000000000 0.60746018589210 35.453 > 53 56 Cl 0.91059505334720 0.62500000000000 0.60746018589210 35.453 > 53 57 Cl 0.07472445749708 0.12500000000000 0.37386457293433 35.453 > 57 58 Cl 0.07472445749708 0.62500000000000 0.37386457293433 35.453 > 57 59 Cl 0.07472445749708 0.12500000000000 0.87386457293433 35.453 > 57 60 Cl 0.07472445749708 0.62500000000000 0.87386457293433 35.453 > 57 61 Cl 0.08940494665280 0.37500000000000 0.39253981410790 35.453 > 61 62 Cl 0.08940494665280 0.87500000000000 0.39253981410790 35.453 > 61 63 Cl 0.08940494665280 0.37500000000000 0.89253981410790 35.453 > 61 64 Cl 0.08940494665280 0.87500000000000 0.89253981410790 35.453 > 61 65 Cl 0.92527554250292 0.37500000000000 0.12613542706567 35.453 > 65 66 Cl 0.92527554250292 0.87500000000000 0.12613542706567 35.453 > 65 67 Cl 0.92527554250292 0.37500000000000 0.62613542706567 35.453 > 65 68 Cl 0.92527554250292 0.87500000000000 0.62613542706567 35.453 > 65 69 Cl 0.57472445749708 0.12500000000000 0.37613542706567 35.453 > 69 70 Cl 0.57472445749708 0.62500000000000 0.37613542706567 35.453 > 69 71 Cl 0.57472445749708 0.12500000000000 0.87613542706567 35.453 > 69 72 Cl 0.57472445749708 0.62500000000000 0.87613542706567 35.453 > 69 73 Cl 0.16630112668463 0.25318690483681 0.12439839064440 35.453 > 73 74 Cl 0.16630112668463 0.75318690483681 0.12439839064440 35.453 > 73 75 Cl 0.16630112668463 0.25318690483681 0.62439839064440 35.453 > 73 76 Cl 0.16630112668463 0.75318690483681 0.62439839064440 35.453 > 73 77 Cl 0.42527554250292 0.37500000000000 0.12386457293433 35.453 > 77 78 Cl 0.42527554250292 0.87500000000000 0.12386457293433 35.453 > 77 79 Cl 0.42527554250292 0.37500000000000 0.62386457293433 35.453 > 77 80 Cl 0.42527554250292 0.87500000000000 0.62386457293433 35.453 > 77 81 Cl 0.66630112668463 0.49681309516319 0.12560160935560 35.453 > 81 82 Cl 0.66630112668463 0.99681309516319 0.12560160935560 35.453 > 81 83 Cl 0.66630112668463 0.49681309516319 0.62560160935560 35.453 > 81 84 Cl 0.66630112668463 0.99681309516319 0.62560160935560 35.453 > 81 85 Cl 0.83369887331537 0.00318690483681 0.37560160935560 35.453 > 85 86 Cl 0.83369887331537 0.50318690483681 0.37560160935560 35.453 > 85 87 Cl 0.83369887331537 0.00318690483681 0.87560160935560 35.453 > 85 88 Cl 0.83369887331537 0.50318690483681 0.87560160935560 35.453 > 85 89 Cl 0.33369887331537 0.24681309516319 0.37439839064440 35.453 > 89 90 Cl 0.33369887331537 0.74681309516319 0.37439839064440 35.453 > 89 91 Cl 0.33369887331537 0.24681309516319 0.87439839064440 35.453 > 89 92 Cl 0.33369887331537 0.74681309516319 0.87439839064440 35.453 > 89 93 Cl 0.33369887331537 0.00318690483681 0.37439839064440 35.453 > 93 94 Cl 0.33369887331537 0.50318690483681 0.37439839064440 35.453 > 93 95 Cl 0.33369887331537 0.00318690483681 0.87439839064440 35.453 > 93 96 Cl 0.33369887331537 0.50318690483681 0.87439839064440 35.453 > 93 97 Zn 0.58849739731017 0.37500000000000 0.04212861440282 65.380 > 97 98 Zn 0.58849739731017 0.87500000000000 0.04212861440282 65.380 > 97 99 Zn 0.58849739731017 0.37500000000000 0.54212861440282 65.380 > 97 100 Zn 0.58849739731017 0.87500000000000 0.54212861440282 65.380 > 97 101 Zn 0.08849739731017 0.37500000000000 0.20787138559718 65.380 > 101 102 Zn 0.08849739731017 0.87500000000000 0.20787138559718 65.380 > 101 103 Zn 0.08849739731017 0.37500000000000 0.70787138559718 65.380 > 101 104 Zn 0.08849739731017 0.87500000000000 0.70787138559718 65.380 > 101 105 Zn 0.41150260268983 0.12500000000000 0.45787138559718 65.380 > 105 106 Zn 0.41150260268983 0.62500000000000 0.45787138559718 65.380 > 105 107 Zn 0.41150260268983 0.12500000000000 0.95787138559718 65.380 > 105 108 Zn 0.41150260268983 0.62500000000000 0.95787138559718 65.380 > 105 109 Zn 0.91150260268983 0.12500000000000 0.29212861440282 65.380 > 109 110 Zn 0.91150260268983 0.62500000000000 0.29212861440282 65.380 > 109 111 Zn 0.91150260268983 0.12500000000000 0.79212861440282 65.380 > 109 112 Zn 0.91150260268983 0.62500000000000 0.79212861440282 65.380 > 109 ---------------------------------------------------------------------------- NAC parameters were read from "phono3py.yaml". --------------------------- Dielectric constant ---------------------------- 3.0094207 0.0000000 0.0000000 0.0000000 3.0383129 0.0000000 0.0000000 0.0000000 3.1898956 -------------------------- Born effective charges -------------------------- 1 Li 1.0292722 -0.1653348 -0.0577486 -0.1305159 1.1892769 0.0927416 0.0410046 -0.0446790 1.2516311 2 Li 1.0292722 -0.1653348 0.0577486 -0.1305159 1.1892769 -0.0927416 -0.0410046 0.0446790 1.2516311 3 Li 1.0292722 0.1653348 -0.0577486 0.1305159 1.1892769 -0.0927416 0.0410046 0.0446790 1.2516311 4 Li 1.0292722 0.1653348 0.0577486 0.1305159 1.1892769 0.0927416 -0.0410046 -0.0446790 1.2516311 5 Li 1.3411595 0.0000000 0.0372208 0.0000000 1.2032373 0.0000000 -0.0386648 0.0000000 1.1695551 6 Li 1.3411595 0.0000000 -0.0372208 0.0000000 1.2032373 0.0000000 0.0386648 0.0000000 1.1695551 7 Li 1.3411595 0.0000000 0.0372208 0.0000000 1.2032373 0.0000000 -0.0386648 0.0000000 1.1695551 8 Li 1.3411595 0.0000000 -0.0372208 0.0000000 1.2032373 0.0000000 0.0386648 0.0000000 1.1695551 9 Cl -0.9571304 -0.2038019 0.0349787 -0.2407154 -1.2827771 0.0338864 0.0158284 -0.0219206 -0.9836987 10 Cl -0.9571304 0.2038019 0.0349787 0.2407154 -1.2827771 -0.0338864 0.0158284 0.0219206 -0.9836987 11 Cl -0.9571304 0.2038019 -0.0349787 0.2407154 -1.2827771 0.0338864 -0.0158284 -0.0219206 -0.9836987 12 Cl -0.8008693 0.0000000 -0.0078737 0.0000000 -0.8051801 0.0000000 -0.0111694 0.0000000 -1.5556864 13 Cl -0.8008693 0.0000000 -0.0078737 0.0000000 -0.8051801 0.0000000 -0.0111694 0.0000000 -1.5556864 14 Cl -0.8008693 0.0000000 0.0078737 0.0000000 -0.8051801 0.0000000 0.0111694 0.0000000 -1.5556864 15 Cl -1.3505236 0.0000000 -0.0288000 0.0000000 -0.8233169 0.0000000 0.0337709 0.0000000 -0.9926138 16 Cl -0.8008693 0.0000000 0.0078737 0.0000000 -0.8051801 0.0000000 0.0111694 0.0000000 -1.5556864 17 Cl -1.3505236 0.0000000 -0.0288000 0.0000000 -0.8233169 0.0000000 0.0337709 0.0000000 -0.9926138 18 Cl -1.3505236 0.0000000 0.0288000 0.0000000 -0.8233169 0.0000000 -0.0337709 0.0000000 -0.9926138 19 Cl -0.9571304 0.2038019 0.0349787 0.2407154 -1.2827771 -0.0338864 0.0158284 0.0219206 -0.9836987 20 Cl -1.3505236 0.0000000 0.0288000 0.0000000 -0.8233169 0.0000000 -0.0337709 0.0000000 -0.9926138 21 Cl -0.9571304 -0.2038019 -0.0349787 -0.2407154 -1.2827771 -0.0338864 -0.0158284 0.0219206 -0.9836987 22 Cl -0.9571304 -0.2038019 0.0349787 -0.2407154 -1.2827771 0.0338864 0.0158284 -0.0219206 -0.9836987 23 Cl -0.9571304 0.2038019 -0.0349787 0.2407154 -1.2827771 0.0338864 -0.0158284 -0.0219206 -0.9836987 24 Cl -0.9571304 -0.2038019 -0.0349787 -0.2407154 -1.2827771 -0.0338864 -0.0158284 0.0219206 -0.9836987 25 Zn 1.6952220 0.0000000 -0.0090763 0.0000000 1.8015371 0.0000000 -0.0019701 0.0000000 2.0945114 26 Zn 1.6952220 0.0000000 0.0090763 0.0000000 1.8015371 0.0000000 0.0019701 0.0000000 2.0945114 27 Zn 1.6952220 0.0000000 -0.0090763 0.0000000 1.8015371 0.0000000 -0.0019701 0.0000000 2.0945114 28 Zn 1.6952220 0.0000000 0.0090763 0.0000000 1.8015371 0.0000000 0.0019701 0.0000000 2.0945114 ---------------------------------------------------------------------------- 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 (zz) 0.00000000 (zz) --------------------------- Calculation settings --------------------------- Non-analytical term correction (NAC): True NAC unit conversion factor: 14.39965 BZ integration: Tetrahedron-method Temperature: 0.0 10.0 20.0 30.0 40.0 ... 1000.0 Cutoff frequency: 0.01 Frequency conversion factor to THz: 15.63330 Length for sampling mesh generation: 50.00 Generating grid system ... [ 4 7 8 ] 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: 0.50, Number of G-points: 297, Lambda: 0.09 Running harmonic phonon calculations... -------------------- Lattice thermal conductivity (RTA) -------------------- ======================= Grid point 0 (1/60) ======================= q-point: ( 0.00 0.00 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.46e-03 1.46e-03 1.46e-03 1.46e-03 1.46e-03 1.46e-03 1.46e-03 1.46e-03 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.98e-04 5.98e-04 5.98e-04 5.98e-04 Number of triplets: 60 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 1.139 ( 0.000 0.000 0.000) 0.000 1.402 ( 0.000 0.000 0.000) 0.000 1.783 ( 0.000 0.000 0.000) 0.000 1.793 ( 0.000 0.000 0.000) 0.000 1.822 ( 0.000 0.000 0.000) 0.000 1.927 ( 0.000 0.000 0.000) 0.000 2.025 ( 0.000 0.000 0.000) 0.000 2.122 ( 0.000 0.000 0.000) 0.000 2.276 ( 0.000 0.000 0.000) 0.000 2.403 ( 0.000 0.000 0.000) 0.000 2.430 ( 0.000 0.000 0.000) 0.000 2.470 ( 0.000 0.000 0.000) 0.000 2.634 ( 0.000 0.000 0.000) 0.000 2.834 ( 0.000 0.000 0.000) 0.000 3.081 ( 0.000 0.000 0.000) 0.000 3.091 ( 0.000 0.000 0.000) 0.000 3.095 ( 0.000 0.000 0.000) 0.000 3.276 ( 0.000 0.000 0.000) 0.000 3.288 ( 0.000 0.000 0.000) 0.000 3.300 ( 0.000 0.000 0.000) 0.000 3.321 ( 0.000 0.000 0.000) 0.000 3.369 ( 0.000 0.000 0.000) 0.000 3.375 ( 0.000 0.000 0.000) 0.000 3.575 ( 0.000 0.000 0.000) 0.000 3.691 ( 0.000 0.000 0.000) 0.000 3.731 ( 0.000 0.000 0.000) 0.000 3.802 ( 0.000 0.000 0.000) 0.000 3.865 ( 0.000 0.000 0.000) 0.000 3.916 ( 0.000 0.000 0.000) 0.000 3.947 ( 0.000 0.000 0.000) 0.000 4.044 ( 0.000 0.000 0.000) 0.000 4.109 ( 0.000 0.000 0.000) 0.000 4.135 ( 0.000 0.000 0.000) 0.000 4.179 ( 0.000 0.000 0.000) 0.000 4.296 ( 0.000 0.000 0.000) 0.000 4.451 ( 0.000 0.000 0.000) 0.000 4.465 ( 0.000 0.000 0.000) 0.000 4.607 ( 0.000 0.000 0.000) 0.000 4.840 ( 0.000 0.000 0.000) 0.000 4.957 ( 0.000 0.000 0.000) 0.000 4.998 ( 0.000 0.000 0.000) 0.000 5.061 ( 0.000 0.000 0.000) 0.000 5.137 ( 0.000 0.000 0.000) 0.000 5.178 ( 0.000 0.000 0.000) 0.000 5.372 ( 0.000 0.000 0.000) 0.000 5.758 ( 0.000 0.000 0.000) 0.000 5.775 ( 0.000 0.000 0.000) 0.000 5.812 ( 0.000 0.000 0.000) 0.000 6.155 ( 0.000 0.000 0.000) 0.000 6.251 ( 0.000 0.000 0.000) 0.000 6.547 ( 0.000 0.000 0.000) 0.000 6.566 ( 0.000 0.000 0.000) 0.000 6.597 ( 0.000 0.000 0.000) 0.000 6.936 ( 0.000 0.000 0.000) 0.000 7.072 ( 0.000 0.000 0.000) 0.000 7.183 ( 0.000 0.000 0.000) 0.000 7.252 ( 0.000 0.000 0.000) 0.000 7.385 ( 0.000 0.000 0.000) 0.000 7.650 ( 0.000 0.000 0.000) 0.000 7.840 ( 0.000 0.000 0.000) 0.000 7.880 ( 0.000 0.000 0.000) 0.000 8.006 ( 0.000 0.000 0.000) 0.000 8.181 ( 0.000 0.000 0.000) 0.000 8.226 ( 0.000 0.000 0.000) 0.000 8.234 ( 0.000 0.000 0.000) 0.000 8.321 ( 0.000 0.000 0.000) 0.000 8.397 ( 0.000 0.000 0.000) 0.000 8.464 ( 0.000 0.000 0.000) 0.000 8.482 ( 0.000 0.000 0.000) 0.000 8.751 ( 0.000 0.000 0.000) 0.000 8.809 ( 0.000 0.000 0.000) 0.000 9.286 ( 0.000 0.000 0.000) 0.000 9.301 ( 0.000 0.000 0.000) 0.000 9.375 ( 0.000 0.000 0.000) 0.000 9.520 ( 0.000 0.000 0.000) 0.000 9.520 ( 0.000 0.000 0.000) 0.000 9.865 ( 0.000 0.000 0.000) 0.000 9.917 ( 0.000 0.000 0.000) 0.000 9.935 ( 0.000 0.000 0.000) 0.000 10.047 ( 0.000 0.000 0.000) 0.000 10.621 ( 0.000 0.000 0.000) 0.000 ======================= Grid point 1 (2/60) ======================= q-point: ( 0.25 0.00 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.46e-03 1.46e-03 1.46e-03 1.46e-03 1.46e-03 1.46e-03 1.46e-03 1.46e-03 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.98e-04 5.98e-04 5.98e-04 5.98e-04 Number of triplets: 40 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.406 ( 19.803 0.000 0.000) 19.803 0.420 ( 20.928 0.000 0.000) 20.928 0.743 ( 35.867 0.000 0.000) 35.867 1.036 ( -9.946 0.000 0.000) 9.946 1.192 ( -16.759 0.000 0.000) 16.759 1.795 ( 0.840 0.000 0.000) 0.840 1.798 ( 0.412 0.000 0.000) 0.412 1.801 ( -13.576 0.000 0.000) 13.576 1.923 ( 5.705 0.000 0.000) 5.705 2.083 ( -3.057 0.000 0.000) 3.057 2.131 ( 9.946 0.000 0.000) 9.946 2.277 ( 1.119 0.000 0.000) 1.119 2.422 ( -1.603 0.000 0.000) 1.603 2.425 ( -4.079 0.000 0.000) 4.079 2.470 ( 5.271 0.000 0.000) 5.271 2.624 ( -1.378 0.000 0.000) 1.378 2.874 ( 3.726 0.000 0.000) 3.726 3.048 ( -3.200 0.000 0.000) 3.200 3.084 ( -2.501 0.000 0.000) 2.501 3.137 ( 2.639 0.000 0.000) 2.639 3.165 ( -7.393 0.000 0.000) 7.393 3.294 ( 0.921 0.000 0.000) 0.921 3.328 ( -3.202 0.000 0.000) 3.202 3.343 ( 4.029 0.000 0.000) 4.029 3.356 ( -1.288 0.000 0.000) 1.288 3.395 ( 1.657 0.000 0.000) 1.657 3.485 ( -4.026 0.000 0.000) 4.026 3.619 ( -8.286 0.000 0.000) 8.286 3.693 ( 0.990 0.000 0.000) 0.990 3.812 ( 0.526 0.000 0.000) 0.526 3.853 ( -1.056 0.000 0.000) 1.056 3.884 ( -4.579 0.000 0.000) 4.579 4.018 ( 5.112 0.000 0.000) 5.112 4.100 ( 4.298 0.000 0.000) 4.298 4.163 ( -1.695 0.000 0.000) 1.695 4.174 ( 2.679 0.000 0.000) 2.679 4.234 ( 7.475 0.000 0.000) 7.475 4.338 ( 5.574 0.000 0.000) 5.574 4.374 ( -6.424 0.000 0.000) 6.424 4.632 ( -1.830 0.000 0.000) 1.830 4.634 ( 2.548 0.000 0.000) 2.548 4.780 ( -4.312 0.000 0.000) 4.312 4.980 ( 2.580 0.000 0.000) 2.580 5.073 ( 5.315 0.000 0.000) 5.315 5.077 ( 1.441 0.000 0.000) 1.441 5.112 ( -2.411 0.000 0.000) 2.411 5.169 ( -0.402 0.000 0.000) 0.402 5.332 ( -3.968 0.000 0.000) 3.968 5.773 ( 0.020 0.000 0.000) 0.020 5.805 ( -0.778 0.000 0.000) 0.778 6.177 ( 2.328 0.000 0.000) 2.328 6.184 ( -0.015 0.000 0.000) 0.015 6.229 ( -1.957 0.000 0.000) 1.957 6.383 ( -8.030 0.000 0.000) 8.030 6.723 ( 7.433 0.000 0.000) 7.433 6.732 ( 1.146 0.000 0.000) 1.146 6.914 ( -2.266 0.000 0.000) 2.266 6.954 ( -10.815 0.000 0.000) 10.815 7.141 ( 1.323 0.000 0.000) 1.323 7.236 ( -1.643 0.000 0.000) 1.643 7.832 ( 10.788 0.000 0.000) 10.788 7.845 ( 0.520 0.000 0.000) 0.520 7.873 ( -0.608 0.000 0.000) 0.608 7.998 ( -0.821 0.000 0.000) 0.821 8.203 ( 2.146 0.000 0.000) 2.146 8.226 ( 0.119 0.000 0.000) 0.119 8.231 ( -0.029 0.000 0.000) 0.029 8.370 ( 3.511 0.000 0.000) 3.511 8.374 ( -6.215 0.000 0.000) 6.215 8.430 ( 4.964 0.000 0.000) 4.964 8.461 ( -1.920 0.000 0.000) 1.920 8.751 ( -4.792 0.000 0.000) 4.792 8.895 ( 11.292 0.000 0.000) 11.292 9.184 ( 2.342 0.000 0.000) 2.342 9.273 ( -1.315 0.000 0.000) 1.315 9.308 ( -6.632 0.000 0.000) 6.632 9.537 ( 1.675 0.000 0.000) 1.675 9.543 ( 2.063 0.000 0.000) 2.063 9.788 ( -0.383 0.000 0.000) 0.383 9.814 ( -5.080 0.000 0.000) 5.080 10.015 ( -0.083 0.000 0.000) 0.083 10.015 ( 2.916 0.000 0.000) 2.916 10.590 ( -1.157 0.000 0.000) 1.157 10.600 ( -1.692 0.000 0.000) 1.692 ======================= Grid point 2 (3/60) ======================= q-point: (-0.50 0.00 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.46e-03 1.46e-03 1.46e-03 1.46e-03 1.46e-03 1.46e-03 1.46e-03 1.46e-03 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.98e-04 5.98e-04 5.98e-04 5.98e-04 Number of triplets: 40 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.769 ( -16.414 0.000 0.000) 16.414 0.769 ( 16.414 0.000 0.000) 16.414 0.824 ( -19.764 0.000 0.000) 19.764 0.824 ( 19.764 0.000 0.000) 19.764 1.384 ( -27.771 0.000 0.000) 27.771 1.384 ( 27.771 0.000 0.000) 27.771 1.804 ( -0.027 0.000 0.000) 0.027 1.804 ( 0.027 0.000 0.000) 0.027 2.015 ( -3.915 0.000 0.000) 3.915 2.015 ( 3.915 0.000 0.000) 3.915 2.330 ( -8.133 0.000 0.000) 8.133 2.330 ( 8.133 0.000 0.000) 8.133 2.334 ( -4.349 0.000 0.000) 4.349 2.334 ( 4.349 0.000 0.000) 4.349 2.569 ( -4.137 0.000 0.000) 4.137 2.569 ( 4.137 0.000 0.000) 4.137 2.964 ( -4.855 0.000 0.000) 4.855 2.964 ( 4.855 0.000 0.000) 4.855 3.063 ( -1.770 0.000 0.000) 1.770 3.063 ( 1.770 0.000 0.000) 1.770 3.224 ( -5.616 0.000 0.000) 5.616 3.224 ( 5.616 0.000 0.000) 5.616 3.323 ( -1.828 0.000 0.000) 1.828 3.323 ( 1.828 0.000 0.000) 1.828 3.433 ( -2.121 0.000 0.000) 2.121 3.433 ( 2.121 0.000 0.000) 2.121 3.458 ( -7.365 0.000 0.000) 7.365 3.458 ( 7.365 0.000 0.000) 7.365 3.769 ( -6.026 0.000 0.000) 6.026 3.769 ( 6.026 0.000 0.000) 6.026 3.829 ( -1.182 0.000 0.000) 1.182 3.829 ( 1.182 0.000 0.000) 1.182 4.109 ( -3.794 0.000 0.000) 3.794 4.109 ( 3.794 0.000 0.000) 3.794 4.185 ( -3.112 0.000 0.000) 3.112 4.185 ( 3.112 0.000 0.000) 3.112 4.289 ( -1.175 0.000 0.000) 1.175 4.289 ( 1.175 0.000 0.000) 1.175 4.518 ( -9.056 0.000 0.000) 9.056 4.518 ( 9.056 0.000 0.000) 9.056 4.698 ( -3.759 0.000 0.000) 3.759 4.698 ( 3.759 0.000 0.000) 3.759 5.049 ( -3.756 0.000 0.000) 3.756 5.049 ( 3.756 0.000 0.000) 3.756 5.109 ( -1.401 0.000 0.000) 1.401 5.109 ( 1.401 0.000 0.000) 1.401 5.228 ( -5.824 0.000 0.000) 5.824 5.228 ( 5.824 0.000 0.000) 5.824 5.784 ( -1.081 0.000 0.000) 1.081 5.784 ( 1.081 0.000 0.000) 1.081 6.193 ( -1.187 0.000 0.000) 1.187 6.193 ( 1.187 0.000 0.000) 1.187 6.251 ( -5.171 0.000 0.000) 5.171 6.251 ( 5.171 0.000 0.000) 5.171 6.789 ( -5.249 0.000 0.000) 5.249 6.789 ( 5.249 0.000 0.000) 5.249 6.845 ( -4.804 0.000 0.000) 4.804 6.845 ( 4.804 0.000 0.000) 4.804 7.190 ( -2.849 0.000 0.000) 2.849 7.190 ( 2.849 0.000 0.000) 2.849 7.859 ( -0.788 0.000 0.000) 0.788 7.859 ( 0.788 0.000 0.000) 0.788 7.964 ( -3.205 0.000 0.000) 3.205 7.964 ( 3.205 0.000 0.000) 3.205 8.229 ( -0.121 0.000 0.000) 0.121 8.229 ( 0.121 0.000 0.000) 0.121 8.267 ( -4.367 0.000 0.000) 4.367 8.267 ( 4.367 0.000 0.000) 4.367 8.418 ( -2.134 0.000 0.000) 2.134 8.418 ( 2.134 0.000 0.000) 2.134 8.603 ( -9.732 0.000 0.000) 9.732 8.603 ( 9.732 0.000 0.000) 9.732 9.127 ( -11.115 0.000 0.000) 11.115 9.127 ( 11.115 0.000 0.000) 11.115 9.235 ( -2.462 0.000 0.000) 2.462 9.235 ( 2.462 0.000 0.000) 2.462 9.569 ( -0.516 0.000 0.000) 0.516 9.569 ( 0.516 0.000 0.000) 0.516 9.762 ( -0.529 0.000 0.000) 0.529 9.762 ( 0.529 0.000 0.000) 0.529 10.033 ( -0.939 0.000 0.000) 0.939 10.033 ( 0.939 0.000 0.000) 0.939 10.577 ( -0.243 0.000 0.000) 0.243 10.577 ( 0.243 0.000 0.000) 0.243 ======================= Grid point 5 (4/60) ======================= q-point: ( 0.00 0.14 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.46e-03 1.46e-03 1.46e-03 1.46e-03 1.46e-03 1.46e-03 1.46e-03 1.46e-03 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.98e-04 5.98e-04 5.98e-04 5.98e-04 Number of triplets: 60 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.380 ( 0.000 20.190 0.000) 20.190 0.407 ( 0.000 21.004 0.000) 21.004 0.741 ( 0.000 36.286 0.000) 36.286 1.235 ( 0.000 8.613 0.000) 8.613 1.433 ( 0.000 3.266 0.000) 3.266 1.804 ( 0.000 0.980 0.000) 0.980 1.830 ( 0.000 0.438 0.000) 0.438 1.876 ( 0.000 7.595 0.000) 7.595 1.946 ( 0.000 1.950 0.000) 1.950 1.991 ( 0.000 -3.202 0.000) 3.202 2.117 ( 0.000 0.912 0.000) 0.912 2.282 ( 0.000 -11.057 0.000) 11.057 2.319 ( 0.000 3.191 0.000) 3.191 2.453 ( 0.000 1.743 0.000) 1.743 2.531 ( 0.000 3.761 0.000) 3.761 2.624 ( 0.000 -1.589 0.000) 1.589 2.914 ( 0.000 7.863 0.000) 7.863 3.005 ( 0.000 -6.215 0.000) 6.215 3.125 ( 0.000 3.711 0.000) 3.711 3.125 ( 0.000 -0.740 0.000) 0.740 3.254 ( 0.000 0.651 0.000) 0.651 3.276 ( 0.000 0.376 0.000) 0.376 3.390 ( 0.000 4.863 0.000) 4.863 3.403 ( 0.000 6.838 0.000) 6.838 3.403 ( 0.000 3.179 0.000) 3.179 3.432 ( 0.000 3.848 0.000) 3.848 3.591 ( 0.000 2.132 0.000) 2.132 3.676 ( 0.000 -6.442 0.000) 6.442 3.676 ( 0.000 -3.170 0.000) 3.170 3.823 ( 0.000 1.899 0.000) 1.899 3.860 ( 0.000 -0.911 0.000) 0.911 3.946 ( 0.000 -0.282 0.000) 0.282 4.011 ( 0.000 -2.270 0.000) 2.270 4.073 ( 0.000 -3.422 0.000) 3.422 4.107 ( 0.000 4.897 0.000) 4.897 4.196 ( 0.000 3.439 0.000) 3.439 4.225 ( 0.000 3.299 0.000) 3.299 4.302 ( 0.000 1.435 0.000) 1.435 4.354 ( 0.000 -5.730 0.000) 5.730 4.388 ( 0.000 -6.052 0.000) 6.052 4.653 ( 0.000 2.643 0.000) 2.643 4.815 ( 0.000 -4.235 0.000) 4.235 4.918 ( 0.000 -2.910 0.000) 2.910 5.025 ( 0.000 1.714 0.000) 1.714 5.099 ( 0.000 -2.904 0.000) 2.904 5.171 ( 0.000 0.561 0.000) 0.561 5.359 ( 0.000 6.407 0.000) 6.407 5.731 ( 0.000 -2.715 0.000) 2.715 5.837 ( 0.000 7.096 0.000) 7.096 5.878 ( 0.000 6.489 0.000) 6.489 5.979 ( 0.000 3.339 0.000) 3.339 6.190 ( 0.000 3.524 0.000) 3.524 6.274 ( 0.000 2.240 0.000) 2.240 6.520 ( 0.000 -4.060 0.000) 4.060 6.596 ( 0.000 -0.728 0.000) 0.728 6.603 ( 0.000 2.624 0.000) 2.624 6.929 ( 0.000 -0.909 0.000) 0.909 7.088 ( 0.000 1.547 0.000) 1.547 7.154 ( 0.000 -2.626 0.000) 2.626 7.292 ( 0.000 4.145 0.000) 4.145 7.360 ( 0.000 -2.684 0.000) 2.684 7.606 ( 0.000 -4.135 0.000) 4.135 7.771 ( 0.000 -9.348 0.000) 9.348 8.024 ( 0.000 2.009 0.000) 2.009 8.176 ( 0.000 -0.465 0.000) 0.465 8.232 ( 0.000 -0.247 0.000) 0.247 8.279 ( 0.000 2.975 0.000) 2.975 8.344 ( 0.000 1.760 0.000) 1.760 8.365 ( 0.000 -3.069 0.000) 3.069 8.405 ( 0.000 -2.790 0.000) 2.790 8.562 ( 0.000 5.174 0.000) 5.174 8.610 ( 0.000 -11.194 0.000) 11.194 8.835 ( 0.000 -0.412 0.000) 0.412 9.238 ( 0.000 -6.476 0.000) 6.476 9.276 ( 0.000 -0.270 0.000) 0.270 9.394 ( 0.000 1.601 0.000) 1.601 9.509 ( 0.000 -1.069 0.000) 1.069 9.515 ( 0.000 -0.444 0.000) 0.444 9.834 ( 0.000 -4.237 0.000) 4.237 9.862 ( 0.000 -5.405 0.000) 5.405 9.961 ( 0.000 2.752 0.000) 2.752 10.057 ( 0.000 2.565 0.000) 2.565 10.575 ( 0.000 -4.385 0.000) 4.385 10.631 ( 0.000 -2.201 0.000) 2.201 ======================= Grid point 6 (5/60) ======================= q-point: ( 0.25 0.14 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.46e-03 1.46e-03 1.46e-03 1.46e-03 1.46e-03 1.46e-03 1.46e-03 1.46e-03 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.98e-04 5.98e-04 5.98e-04 5.98e-04 Number of triplets: 70 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.562 ( 15.233 13.300 0.000) 20.222 0.588 ( 14.456 14.328 0.000) 20.354 1.010 ( 22.433 23.264 0.000) 32.318 1.135 ( -9.491 8.806 0.000) 12.947 1.238 ( -15.197 5.237 0.000) 16.074 1.768 ( -6.462 0.854 0.000) 6.518 1.868 ( 0.655 3.933 0.000) 3.987 1.898 ( -2.985 4.158 0.000) 5.119 1.911 ( 3.804 1.129 0.000) 3.968 2.081 ( -3.477 1.498 0.000) 3.786 2.086 ( 8.446 -3.740 0.000) 9.237 2.257 ( -0.792 -6.501 0.000) 6.549 2.341 ( 1.147 -2.233 0.000) 2.510 2.471 ( -4.714 2.897 0.000) 5.533 2.505 ( 4.304 1.597 0.000) 4.590 2.627 ( -0.615 -0.822 0.000) 1.027 2.926 ( 0.501 6.079 0.000) 6.099 2.960 ( -3.634 -4.460 0.000) 5.753 3.118 ( 1.409 2.347 0.000) 2.738 3.180 ( 3.171 3.495 0.000) 4.719 3.197 ( -4.168 2.899 0.000) 5.077 3.293 ( 0.444 0.577 0.000) 0.728 3.377 ( 0.403 3.513 0.000) 3.536 3.393 ( -0.807 3.805 0.000) 3.890 3.407 ( -2.468 5.906 0.000) 6.401 3.426 ( -0.519 2.610 0.000) 2.661 3.509 ( -2.810 3.009 0.000) 4.117 3.587 ( -6.495 -3.828 0.000) 7.539 3.681 ( 1.165 -0.879 0.000) 1.459 3.823 ( -1.074 1.386 0.000) 1.753 3.854 ( -0.461 -0.471 0.000) 0.659 3.905 ( -3.533 0.390 0.000) 3.554 4.068 ( 4.063 -3.224 0.000) 5.187 4.089 ( 1.385 5.668 0.000) 5.835 4.158 ( 4.334 -2.644 0.000) 5.077 4.209 ( 1.001 0.480 0.000) 1.110 4.222 ( -0.022 1.505 0.000) 1.505 4.260 ( -4.816 -4.745 0.000) 6.761 4.346 ( 5.217 1.173 0.000) 5.347 4.482 ( 3.723 -7.937 0.000) 8.767 4.697 ( 0.969 -0.004 0.000) 0.969 4.766 ( -3.543 -3.603 0.000) 5.053 4.938 ( 2.062 -2.431 0.000) 3.188 5.055 ( -3.136 -3.293 0.000) 4.547 5.109 ( 6.489 2.896 0.000) 7.106 5.192 ( 1.478 1.435 0.000) 2.060 5.266 ( -6.268 9.824 0.000) 11.653 5.437 ( -9.775 6.885 0.000) 11.956 5.835 ( -0.360 6.926 0.000) 6.936 5.866 ( -1.181 6.217 0.000) 6.329 6.169 ( 4.645 -0.550 0.000) 4.677 6.210 ( 2.002 3.281 0.000) 3.844 6.257 ( -1.532 2.730 0.000) 3.130 6.394 ( -7.519 0.748 0.000) 7.556 6.672 ( 5.458 -3.812 0.000) 6.657 6.715 ( 5.697 -1.035 0.000) 5.791 6.879 ( -5.508 -3.200 0.000) 6.370 6.966 ( -8.426 0.771 0.000) 8.461 7.154 ( 2.582 1.523 0.000) 2.998 7.265 ( -1.701 3.504 0.000) 3.895 7.575 ( 11.165 -14.238 0.000) 18.094 7.747 ( 1.117 -9.116 0.000) 9.184 7.807 ( 9.736 -4.664 0.000) 10.795 8.011 ( -1.318 1.030 0.000) 1.672 8.192 ( 1.601 -0.718 0.000) 1.755 8.231 ( -0.139 -0.244 0.000) 0.281 8.265 ( -0.429 2.621 0.000) 2.655 8.361 ( -3.998 -0.722 0.000) 4.063 8.374 ( 1.252 -1.946 0.000) 2.314 8.406 ( 5.492 -0.889 0.000) 5.563 8.468 ( -3.789 -1.312 0.000) 4.009 8.672 ( -2.205 -6.238 0.000) 6.616 8.900 ( 8.865 -0.058 0.000) 8.865 9.213 ( -0.397 -2.094 0.000) 2.131 9.257 ( -2.309 -0.678 0.000) 2.406 9.326 ( -6.123 1.213 0.000) 6.242 9.528 ( 1.262 -0.895 0.000) 1.547 9.531 ( 1.841 -1.109 0.000) 2.149 9.771 ( -5.342 -4.473 0.000) 6.968 9.776 ( -3.925 -3.417 0.000) 5.204 10.041 ( 4.416 2.812 0.000) 5.236 10.070 ( 1.394 4.859 0.000) 5.055 10.558 ( -1.400 -3.979 0.000) 4.218 10.582 ( -3.025 -1.255 0.000) 3.275 ======================= Grid point 7 (6/60) ======================= q-point: (-0.50 0.14 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.46e-03 1.46e-03 1.46e-03 1.46e-03 1.46e-03 1.46e-03 1.46e-03 1.46e-03 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.98e-04 5.98e-04 5.98e-04 5.98e-04 Number of triplets: 55 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.881 ( -4.676 9.429 0.000) 10.525 0.881 ( 4.676 9.429 0.000) 10.525 0.905 ( -7.621 8.473 0.000) 11.396 0.905 ( 7.621 8.473 0.000) 11.396 1.478 ( -21.212 9.480 0.000) 23.233 1.478 ( 21.212 9.480 0.000) 23.233 1.875 ( -0.295 4.088 0.000) 4.099 1.875 ( 0.295 4.088 0.000) 4.099 1.996 ( -4.607 0.077 0.000) 4.607 1.996 ( 4.607 0.077 0.000) 4.607 2.227 ( -4.129 -7.392 0.000) 8.467 2.227 ( 4.129 -7.392 0.000) 8.467 2.380 ( -3.612 1.710 0.000) 3.996 2.380 ( 3.612 1.710 0.000) 3.996 2.587 ( -3.372 -0.018 0.000) 3.372 2.587 ( 3.372 -0.018 0.000) 3.372 2.920 ( -0.088 0.760 0.000) 0.765 2.920 ( 0.088 0.760 0.000) 0.765 3.147 ( -1.042 4.980 0.000) 5.088 3.147 ( 1.042 4.980 0.000) 5.088 3.250 ( -4.104 2.605 0.000) 4.862 3.250 ( 4.104 2.605 0.000) 4.862 3.378 ( -0.450 5.273 0.000) 5.292 3.378 ( 0.450 5.273 0.000) 5.292 3.406 ( -1.841 -0.750 0.000) 1.987 3.406 ( 1.841 -0.750 0.000) 1.987 3.495 ( -1.558 2.449 0.000) 2.903 3.495 ( 1.558 2.449 0.000) 2.903 3.759 ( -5.457 0.110 0.000) 5.458 3.759 ( 5.457 0.110 0.000) 5.458 3.851 ( -0.674 0.626 0.000) 0.920 3.851 ( 0.674 0.626 0.000) 0.920 4.142 ( -0.904 0.605 0.000) 1.088 4.142 ( 0.904 0.605 0.000) 1.088 4.165 ( -2.596 -2.692 0.000) 3.740 4.165 ( 2.596 -2.692 0.000) 3.740 4.229 ( -0.235 -1.096 0.000) 1.121 4.229 ( 0.235 -1.096 0.000) 1.121 4.477 ( -5.133 -3.463 0.000) 6.192 4.477 ( 5.133 -3.463 0.000) 6.192 4.707 ( -1.833 -2.274 0.000) 2.921 4.707 ( 1.833 -2.274 0.000) 2.921 4.990 ( -3.098 -2.381 0.000) 3.907 4.990 ( 3.098 -2.381 0.000) 3.907 5.198 ( -1.668 6.295 0.000) 6.512 5.198 ( 1.668 6.295 0.000) 6.512 5.275 ( -7.588 2.837 0.000) 8.101 5.275 ( 7.588 2.837 0.000) 8.101 5.840 ( -1.041 6.168 0.000) 6.255 5.840 ( 1.041 6.168 0.000) 6.255 6.221 ( -1.757 2.787 0.000) 3.295 6.221 ( 1.757 2.787 0.000) 3.295 6.275 ( -4.455 2.393 0.000) 5.058 6.275 ( 4.455 2.393 0.000) 5.058 6.755 ( -5.004 -3.238 0.000) 5.960 6.755 ( 5.004 -3.238 0.000) 5.960 6.842 ( -5.904 -0.363 0.000) 5.915 6.842 ( 5.904 -0.363 0.000) 5.915 7.216 ( -3.163 2.962 0.000) 4.334 7.216 ( 3.163 2.962 0.000) 4.334 7.712 ( -3.692 -11.898 0.000) 12.457 7.712 ( 3.692 -11.898 0.000) 12.457 7.961 ( -4.415 -1.200 0.000) 4.575 7.961 ( 4.415 -1.200 0.000) 4.575 8.223 ( -0.904 -0.702 0.000) 1.145 8.223 ( 0.904 -0.702 0.000) 1.145 8.285 ( -2.814 1.736 0.000) 3.307 8.285 ( 2.814 1.736 0.000) 3.307 8.410 ( -2.338 -1.973 0.000) 3.060 8.410 ( 2.338 -1.973 0.000) 3.060 8.552 ( -8.159 -4.545 0.000) 9.339 8.552 ( 8.159 -4.545 0.000) 9.339 9.118 ( -11.045 -0.577 0.000) 11.060 9.118 ( 11.045 -0.577 0.000) 11.060 9.239 ( -2.466 -0.485 0.000) 2.513 9.239 ( 2.466 -0.485 0.000) 2.513 9.553 ( -0.473 -1.473 0.000) 1.547 9.553 ( 0.473 -1.473 0.000) 1.547 9.717 ( -0.817 -4.336 0.000) 4.412 9.717 ( 0.817 -4.336 0.000) 4.412 10.090 ( -0.273 5.101 0.000) 5.108 10.090 ( 0.273 5.101 0.000) 5.108 10.543 ( -0.499 -2.940 0.000) 2.982 10.543 ( 0.499 -2.940 0.000) 2.982 ======================= Grid point 10 (7/60) ======================= q-point: ( 0.00 0.29 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.46e-03 1.46e-03 1.46e-03 1.46e-03 1.46e-03 1.46e-03 1.46e-03 1.46e-03 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.98e-04 5.98e-04 5.98e-04 5.98e-04 Number of triplets: 60 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.789 ( 0.000 21.437 0.000) 21.437 0.818 ( 0.000 20.904 0.000) 20.904 1.378 ( 0.000 27.563 0.000) 27.563 1.417 ( 0.000 8.808 0.000) 8.808 1.533 ( 0.000 6.840 0.000) 6.840 1.782 ( 0.000 -3.125 0.000) 3.125 1.791 ( 0.000 -5.893 0.000) 5.893 1.933 ( 0.000 -1.609 0.000) 1.609 1.937 ( 0.000 -10.173 0.000) 10.173 2.034 ( 0.000 6.942 0.000) 6.942 2.089 ( 0.000 -0.813 0.000) 0.813 2.180 ( 0.000 4.620 0.000) 4.620 2.368 ( 0.000 1.572 0.000) 1.572 2.472 ( 0.000 -0.109 0.000) 0.109 2.522 ( 0.000 -4.740 0.000) 4.740 2.561 ( 0.000 -4.486 0.000) 4.486 2.975 ( 0.000 2.833 0.000) 2.833 3.123 ( 0.000 12.564 0.000) 12.564 3.173 ( 0.000 7.198 0.000) 7.198 3.208 ( 0.000 2.510 0.000) 2.510 3.296 ( 0.000 3.100 0.000) 3.100 3.303 ( 0.000 1.885 0.000) 1.885 3.462 ( 0.000 1.211 0.000) 1.211 3.468 ( 0.000 2.739 0.000) 2.739 3.499 ( 0.000 2.977 0.000) 2.977 3.536 ( 0.000 6.416 0.000) 6.416 3.575 ( 0.000 1.261 0.000) 1.261 3.654 ( 0.000 -0.668 0.000) 0.668 3.671 ( 0.000 4.864 0.000) 4.864 3.818 ( 0.000 -2.710 0.000) 2.710 3.830 ( 0.000 -1.707 0.000) 1.707 3.898 ( 0.000 -4.592 0.000) 4.592 3.990 ( 0.000 0.793 0.000) 0.793 4.007 ( 0.000 -2.553 0.000) 2.553 4.075 ( 0.000 -11.274 0.000) 11.274 4.145 ( 0.000 -3.627 0.000) 3.627 4.261 ( 0.000 -0.531 0.000) 0.531 4.348 ( 0.000 4.323 0.000) 4.323 4.354 ( 0.000 2.574 0.000) 2.574 4.415 ( 0.000 7.525 0.000) 7.525 4.668 ( 0.000 -8.458 0.000) 8.458 4.682 ( 0.000 0.409 0.000) 0.409 4.856 ( 0.000 -3.571 0.000) 3.571 4.955 ( 0.000 -7.172 0.000) 7.172 5.132 ( 0.000 4.361 0.000) 4.361 5.209 ( 0.000 2.401 0.000) 2.401 5.438 ( 0.000 2.017 0.000) 2.017 5.656 ( 0.000 -4.812 0.000) 4.812 6.020 ( 0.000 8.068 0.000) 8.068 6.057 ( 0.000 11.785 0.000) 11.785 6.107 ( 0.000 11.633 0.000) 11.633 6.282 ( 0.000 5.307 0.000) 5.307 6.331 ( 0.000 3.332 0.000) 3.332 6.418 ( 0.000 -6.189 0.000) 6.189 6.564 ( 0.000 -2.549 0.000) 2.549 6.690 ( 0.000 6.628 0.000) 6.628 6.884 ( 0.000 -4.696 0.000) 4.696 7.103 ( 0.000 -1.825 0.000) 1.825 7.126 ( 0.000 2.051 0.000) 2.051 7.275 ( 0.000 -6.231 0.000) 6.231 7.421 ( 0.000 9.164 0.000) 9.164 7.502 ( 0.000 -6.272 0.000) 6.272 7.556 ( 0.000 -11.738 0.000) 11.738 8.094 ( 0.000 5.498 0.000) 5.498 8.167 ( 0.000 -0.297 0.000) 0.297 8.209 ( 0.000 -4.122 0.000) 4.122 8.265 ( 0.000 -4.022 0.000) 4.022 8.327 ( 0.000 -0.313 0.000) 0.313 8.356 ( 0.000 -12.317 0.000) 12.317 8.360 ( 0.000 -1.675 0.000) 1.675 8.364 ( 0.000 -0.108 0.000) 0.108 8.672 ( 0.000 5.874 0.000) 5.874 8.772 ( 0.000 -6.528 0.000) 6.528 9.066 ( 0.000 -9.905 0.000) 9.905 9.301 ( 0.000 2.913 0.000) 2.913 9.430 ( 0.000 2.120 0.000) 2.120 9.480 ( 0.000 -1.886 0.000) 1.886 9.507 ( 0.000 -0.153 0.000) 0.153 9.706 ( 0.000 -7.561 0.000) 7.561 9.725 ( 0.000 -7.902 0.000) 7.902 10.046 ( 0.000 5.870 0.000) 5.870 10.162 ( 0.000 7.367 0.000) 7.367 10.465 ( 0.000 -6.571 0.000) 6.571 10.566 ( 0.000 -4.421 0.000) 4.421 ======================= Grid point 11 (8/60) ======================= q-point: ( 0.25 0.29 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.46e-03 1.46e-03 1.46e-03 1.46e-03 1.46e-03 1.46e-03 1.46e-03 1.46e-03 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.98e-04 5.98e-04 5.98e-04 5.98e-04 Number of triplets: 70 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.885 ( 9.123 18.737 0.000) 20.840 0.903 ( 8.173 17.316 0.000) 19.147 1.322 ( -8.770 9.351 0.000) 12.821 1.370 ( -11.007 10.366 0.000) 15.120 1.501 ( 8.472 20.861 0.000) 22.516 1.765 ( -1.921 -3.310 0.000) 3.827 1.805 ( 1.009 -6.498 0.000) 6.576 1.926 ( -2.171 -4.009 0.000) 4.559 1.996 ( 3.923 -4.125 0.000) 5.692 2.042 ( 1.212 5.340 0.000) 5.475 2.055 ( -1.987 -6.157 0.000) 6.470 2.166 ( -2.390 4.822 0.000) 5.382 2.353 ( 0.582 1.661 0.000) 1.760 2.486 ( -3.291 -1.100 0.000) 3.470 2.516 ( 2.785 -0.467 0.000) 2.824 2.554 ( -0.396 -5.163 0.000) 5.178 2.993 ( 1.899 5.921 0.000) 6.218 3.119 ( -1.344 12.748 0.000) 12.818 3.185 ( 1.274 5.909 0.000) 6.044 3.246 ( 3.145 1.697 0.000) 3.573 3.256 ( -2.547 2.711 0.000) 3.719 3.315 ( 0.050 1.439 0.000) 1.440 3.451 ( -1.415 0.839 0.000) 1.645 3.457 ( -1.167 4.699 0.000) 4.842 3.490 ( -0.350 4.332 0.000) 4.346 3.527 ( -1.361 5.500 0.000) 5.666 3.568 ( -0.044 4.620 0.000) 4.620 3.608 ( -2.383 5.976 0.000) 6.433 3.680 ( 2.081 1.599 0.000) 2.624 3.813 ( -0.068 -3.676 0.000) 3.677 3.825 ( -0.503 -2.492 0.000) 2.542 3.868 ( -3.005 -3.712 0.000) 4.775 3.990 ( 1.696 -3.753 0.000) 4.118 4.090 ( -0.234 -7.312 0.000) 7.316 4.115 ( 6.490 -1.061 0.000) 6.576 4.159 ( 1.359 -3.443 0.000) 3.702 4.245 ( -1.653 -0.763 0.000) 1.821 4.278 ( -3.846 2.858 0.000) 4.792 4.377 ( 2.016 0.689 0.000) 2.131 4.409 ( -0.912 2.877 0.000) 3.018 4.638 ( -1.829 -6.395 0.000) 6.652 4.680 ( -1.124 -0.846 0.000) 1.407 4.890 ( 2.929 -2.980 0.000) 4.178 4.971 ( 0.076 -6.284 0.000) 6.285 5.171 ( 4.952 3.654 0.000) 6.154 5.239 ( 2.449 2.619 0.000) 3.585 5.376 ( -5.004 2.732 0.000) 5.701 5.510 ( -9.843 0.453 0.000) 9.854 6.036 ( -0.957 12.027 0.000) 12.065 6.043 ( -1.210 11.729 0.000) 11.791 6.197 ( 6.958 4.036 0.000) 8.044 6.296 ( 1.421 5.058 0.000) 5.253 6.326 ( -0.625 3.995 0.000) 4.043 6.390 ( -2.618 -1.661 0.000) 3.101 6.603 ( 3.148 -3.917 0.000) 5.025 6.725 ( 4.056 3.569 0.000) 5.403 6.792 ( -7.169 -5.905 0.000) 9.287 6.983 ( -7.430 1.263 0.000) 7.537 7.203 ( 5.389 3.087 0.000) 6.211 7.347 ( 5.889 -8.471 0.000) 10.317 7.394 ( -2.717 7.228 0.000) 7.721 7.519 ( -1.533 -12.968 0.000) 13.059 7.696 ( 12.358 -6.824 0.000) 14.117 8.036 ( -4.891 0.450 0.000) 4.911 8.178 ( 1.107 -0.649 0.000) 1.283 8.216 ( 0.130 -1.715 0.000) 1.720 8.268 ( 0.552 -3.343 0.000) 3.389 8.325 ( 0.274 -0.390 0.000) 0.476 8.334 ( -1.758 -4.579 0.000) 4.905 8.361 ( -0.628 -4.797 0.000) 4.838 8.392 ( 2.608 -1.321 0.000) 2.923 8.595 ( -5.841 -2.415 0.000) 6.321 8.888 ( 9.657 -0.756 0.000) 9.687 9.101 ( 3.595 -7.802 0.000) 8.590 9.265 ( -3.945 1.499 0.000) 4.220 9.345 ( -7.357 0.605 0.000) 7.382 9.506 ( 1.588 -1.206 0.000) 1.994 9.511 ( 0.418 -0.568 0.000) 0.706 9.654 ( -4.689 -6.740 0.000) 8.210 9.668 ( -3.166 -6.382 0.000) 7.124 10.123 ( 5.596 5.311 0.000) 7.715 10.186 ( 1.910 6.824 0.000) 7.086 10.463 ( -0.061 -5.418 0.000) 5.419 10.535 ( -2.835 -3.503 0.000) 4.506 ======================= Grid point 12 (9/60) ======================= q-point: (-0.50 0.29 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.46e-03 1.46e-03 1.46e-03 1.46e-03 1.46e-03 1.46e-03 1.46e-03 1.46e-03 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.98e-04 5.98e-04 5.98e-04 5.98e-04 Number of triplets: 55 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.108 ( -6.430 12.835 0.000) 14.356 1.108 ( 6.430 12.835 0.000) 14.356 1.117 ( -7.941 13.010 0.000) 15.242 1.117 ( 7.941 13.010 0.000) 15.242 1.685 ( -7.261 6.318 0.000) 9.625 1.685 ( 7.261 6.318 0.000) 9.625 1.846 ( -3.827 -1.870 0.000) 4.259 1.846 ( 3.827 -1.870 0.000) 4.259 2.043 ( -0.455 -10.618 0.000) 10.628 2.043 ( 0.455 -10.618 0.000) 10.628 2.088 ( -3.972 5.130 0.000) 6.488 2.088 ( 3.972 5.130 0.000) 6.488 2.408 ( -4.073 1.759 0.000) 4.437 2.408 ( 4.073 1.759 0.000) 4.437 2.550 ( -0.501 -2.507 0.000) 2.556 2.550 ( 0.501 -2.507 0.000) 2.556 3.054 ( -4.092 10.680 0.000) 11.437 3.054 ( 4.092 10.680 0.000) 11.437 3.217 ( -1.682 3.211 0.000) 3.625 3.217 ( 1.682 3.211 0.000) 3.625 3.300 ( -1.711 0.891 0.000) 1.929 3.300 ( 1.711 0.891 0.000) 1.929 3.433 ( -0.499 4.652 0.000) 4.678 3.433 ( 0.499 4.652 0.000) 4.678 3.498 ( -1.053 5.460 0.000) 5.561 3.498 ( 1.053 5.460 0.000) 5.561 3.578 ( -0.887 6.995 0.000) 7.051 3.578 ( 0.887 6.995 0.000) 7.051 3.771 ( -5.722 0.091 0.000) 5.723 3.771 ( 5.722 0.091 0.000) 5.723 3.818 ( -0.592 -4.067 0.000) 4.110 3.818 ( 0.592 -4.067 0.000) 4.110 4.042 ( -3.323 -4.309 0.000) 5.442 4.042 ( 3.323 -4.309 0.000) 5.442 4.194 ( -1.654 -3.672 0.000) 4.027 4.194 ( 1.654 -3.672 0.000) 4.027 4.222 ( -2.745 1.779 0.000) 3.271 4.222 ( 2.745 1.779 0.000) 3.271 4.402 ( -0.033 -3.573 0.000) 3.573 4.402 ( 0.033 -3.573 0.000) 3.573 4.639 ( -2.065 -1.748 0.000) 2.706 4.639 ( 2.065 -1.748 0.000) 2.706 4.945 ( -2.277 -3.625 0.000) 4.281 4.945 ( 2.277 -3.625 0.000) 4.281 5.287 ( -3.952 2.246 0.000) 4.546 5.287 ( 3.952 2.246 0.000) 4.546 5.325 ( -8.388 2.608 0.000) 8.784 5.325 ( 8.388 2.608 0.000) 8.784 6.024 ( -0.268 12.016 0.000) 12.019 6.024 ( 0.268 12.016 0.000) 12.019 6.295 ( -2.887 4.462 0.000) 5.315 6.295 ( 2.887 4.462 0.000) 5.315 6.336 ( -2.515 3.431 0.000) 4.254 6.336 ( 2.515 3.431 0.000) 4.254 6.670 ( -4.419 -5.480 0.000) 7.040 6.670 ( 4.419 -5.480 0.000) 7.040 6.843 ( -6.883 1.261 0.000) 6.997 6.843 ( 6.883 1.261 0.000) 6.997 7.312 ( -5.156 6.138 0.000) 8.017 7.312 ( 5.156 6.138 0.000) 8.017 7.459 ( -4.544 -12.714 0.000) 13.502 7.459 ( 4.544 -12.714 0.000) 13.502 7.910 ( -8.325 -4.684 0.000) 9.552 7.910 ( 8.325 -4.684 0.000) 9.552 8.205 ( -1.223 -1.146 0.000) 1.676 8.205 ( 1.223 -1.146 0.000) 1.676 8.293 ( -1.940 -2.771 0.000) 3.382 8.293 ( 1.940 -2.771 0.000) 3.382 8.341 ( -1.156 -1.992 0.000) 2.303 8.341 ( 1.156 -1.992 0.000) 2.303 8.472 ( -5.604 -3.368 0.000) 6.538 8.472 ( 5.604 -3.368 0.000) 6.538 9.111 ( -11.419 -0.109 0.000) 11.419 9.111 ( 11.419 -0.109 0.000) 11.419 9.200 ( -6.079 -3.224 0.000) 6.881 9.200 ( 6.079 -3.224 0.000) 6.881 9.522 ( -0.340 -1.408 0.000) 1.448 9.522 ( 0.340 -1.408 0.000) 1.448 9.614 ( -1.225 -5.362 0.000) 5.501 9.614 ( 1.225 -5.362 0.000) 5.501 10.201 ( -1.397 5.852 0.000) 6.016 10.201 ( 1.397 5.852 0.000) 6.016 10.479 ( -2.080 -3.551 0.000) 4.115 10.479 ( 2.080 -3.551 0.000) 4.115 ======================= Grid point 15 (10/60) ======================= q-point: ( 0.00 0.43 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.46e-03 1.46e-03 1.46e-03 1.46e-03 1.46e-03 1.46e-03 1.46e-03 1.46e-03 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.98e-04 5.98e-04 5.98e-04 5.98e-04 Number of triplets: 60 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.204 ( 0.000 20.723 0.000) 20.723 1.212 ( 0.000 19.099 0.000) 19.099 1.533 ( 0.000 -2.998 0.000) 2.998 1.541 ( 0.000 -13.224 0.000) 13.224 1.650 ( 0.000 -9.452 0.000) 9.452 1.685 ( 0.000 8.135 0.000) 8.135 1.700 ( 0.000 -4.906 0.000) 4.906 1.786 ( 0.000 2.612 0.000) 2.612 1.947 ( 0.000 7.065 0.000) 7.065 2.087 ( 0.000 -2.645 0.000) 2.645 2.174 ( 0.000 5.303 0.000) 5.303 2.237 ( 0.000 -0.177 0.000) 0.177 2.396 ( 0.000 2.144 0.000) 2.144 2.447 ( 0.000 -1.169 0.000) 1.169 2.447 ( 0.000 -2.348 0.000) 2.348 2.476 ( 0.000 -3.522 0.000) 3.522 3.053 ( 0.000 4.978 0.000) 4.978 3.164 ( 0.000 -5.602 0.000) 5.602 3.318 ( 0.000 3.688 0.000) 3.688 3.333 ( 0.000 0.835 0.000) 0.835 3.386 ( 0.000 7.763 0.000) 7.763 3.400 ( 0.000 14.311 0.000) 14.311 3.488 ( 0.000 -1.476 0.000) 1.476 3.501 ( 0.000 3.136 0.000) 3.136 3.539 ( 0.000 0.529 0.000) 0.529 3.641 ( 0.000 2.528 0.000) 2.528 3.648 ( 0.000 -3.287 0.000) 3.287 3.671 ( 0.000 4.655 0.000) 4.655 3.680 ( 0.000 -2.675 0.000) 2.675 3.756 ( 0.000 -4.494 0.000) 4.494 3.778 ( 0.000 -2.496 0.000) 2.496 3.782 ( 0.000 -3.748 0.000) 3.748 3.931 ( 0.000 -0.931 0.000) 0.931 4.022 ( 0.000 -7.413 0.000) 7.413 4.023 ( 0.000 5.040 0.000) 5.040 4.056 ( 0.000 4.980 0.000) 4.980 4.203 ( 0.000 -3.847 0.000) 3.847 4.285 ( 0.000 -9.131 0.000) 9.131 4.469 ( 0.000 5.933 0.000) 5.933 4.525 ( 0.000 1.717 0.000) 1.717 4.640 ( 0.000 6.009 0.000) 6.009 4.694 ( 0.000 2.198 0.000) 2.198 4.774 ( 0.000 -4.731 0.000) 4.731 4.797 ( 0.000 -8.637 0.000) 8.637 5.208 ( 0.000 2.961 0.000) 2.961 5.237 ( 0.000 0.110 0.000) 0.110 5.477 ( 0.000 2.797 0.000) 2.797 5.556 ( 0.000 -5.016 0.000) 5.016 6.153 ( 0.000 6.687 0.000) 6.687 6.287 ( 0.000 -6.947 0.000) 6.947 6.324 ( 0.000 12.166 0.000) 12.166 6.347 ( 0.000 10.304 0.000) 10.304 6.366 ( 0.000 2.452 0.000) 2.452 6.403 ( 0.000 6.662 0.000) 6.662 6.492 ( 0.000 -5.080 0.000) 5.080 6.692 ( 0.000 -15.092 0.000) 15.092 6.873 ( 0.000 11.866 0.000) 11.866 7.108 ( 0.000 -10.898 0.000) 10.898 7.114 ( 0.000 2.864 0.000) 2.864 7.154 ( 0.000 0.110 0.000) 0.110 7.375 ( 0.000 -5.151 0.000) 5.151 7.380 ( 0.000 -4.992 0.000) 4.992 7.648 ( 0.000 13.978 0.000) 13.978 7.956 ( 0.000 -16.975 0.000) 16.975 8.168 ( 0.000 0.562 0.000) 0.562 8.196 ( 0.000 -2.470 0.000) 2.470 8.230 ( 0.000 6.218 0.000) 6.218 8.270 ( 0.000 -0.443 0.000) 0.443 8.324 ( 0.000 0.336 0.000) 0.336 8.344 ( 0.000 -1.481 0.000) 1.481 8.362 ( 0.000 4.123 0.000) 4.123 8.567 ( 0.000 -13.260 0.000) 13.260 8.787 ( 0.000 5.815 0.000) 5.815 8.903 ( 0.000 -6.569 0.000) 6.569 9.373 ( 0.000 3.834 0.000) 3.834 9.436 ( 0.000 -2.629 0.000) 2.629 9.482 ( 0.000 3.544 0.000) 3.544 9.518 ( 0.000 1.566 0.000) 1.566 9.579 ( 0.000 -4.888 0.000) 4.888 9.580 ( 0.000 -6.480 0.000) 6.480 10.180 ( 0.000 7.473 0.000) 7.473 10.316 ( 0.000 7.926 0.000) 7.926 10.327 ( 0.000 -7.439 0.000) 7.439 10.459 ( 0.000 -6.506 0.000) 6.506 ======================= Grid point 16 (11/60) ======================= q-point: ( 0.25 0.43 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.46e-03 1.46e-03 1.46e-03 1.46e-03 1.46e-03 1.46e-03 1.46e-03 1.46e-03 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.98e-04 5.98e-04 5.98e-04 5.98e-04 Number of triplets: 70 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.244 ( 3.394 17.127 0.000) 17.461 1.262 ( 5.673 19.238 0.000) 20.057 1.485 ( -5.545 6.177 0.000) 8.301 1.546 ( 0.191 -11.644 0.000) 11.646 1.590 ( -7.313 10.325 0.000) 12.653 1.642 ( -1.037 -11.274 0.000) 11.321 1.670 ( -0.626 -11.564 0.000) 11.581 1.788 ( -1.268 -5.585 0.000) 5.727 1.962 ( 1.860 7.938 0.000) 8.153 2.087 ( 0.416 -2.075 0.000) 2.116 2.124 ( -4.454 5.783 0.000) 7.300 2.200 ( -3.654 -1.519 0.000) 3.957 2.410 ( 2.091 3.994 0.000) 4.508 2.468 ( 1.241 -0.098 0.000) 1.245 2.483 ( 2.309 -2.954 0.000) 3.749 2.485 ( 0.875 -1.910 0.000) 2.101 3.094 ( 3.947 4.623 0.000) 6.079 3.190 ( 2.586 -4.904 0.000) 5.544 3.298 ( -3.009 1.593 0.000) 3.405 3.310 ( -2.179 1.408 0.000) 2.594 3.389 ( 0.207 9.754 0.000) 9.756 3.394 ( -0.435 12.434 0.000) 12.442 3.515 ( 0.925 3.517 0.000) 3.637 3.517 ( 2.424 -0.962 0.000) 2.608 3.551 ( 1.678 2.092 0.000) 2.682 3.622 ( -1.462 3.862 0.000) 4.129 3.663 ( 1.388 -2.847 0.000) 3.167 3.666 ( 0.812 0.616 0.000) 1.020 3.716 ( 2.077 0.576 0.000) 2.156 3.749 ( -0.031 0.172 0.000) 0.175 3.772 ( -1.253 -0.841 0.000) 1.509 3.793 ( -0.407 -3.427 0.000) 3.451 3.953 ( 2.206 -3.423 0.000) 4.072 3.965 ( -1.349 3.363 0.000) 3.624 4.024 ( 0.187 -7.308 0.000) 7.311 4.088 ( -1.069 -4.759 0.000) 4.877 4.204 ( 1.841 0.393 0.000) 1.883 4.297 ( 0.804 -6.953 0.000) 6.999 4.385 ( -6.547 5.526 0.000) 8.568 4.453 ( -6.201 -0.649 0.000) 6.235 4.654 ( 1.462 6.895 0.000) 7.049 4.705 ( 0.352 4.027 0.000) 4.042 4.808 ( 2.194 -5.374 0.000) 5.805 4.818 ( 1.500 -8.816 0.000) 8.943 5.238 ( 3.182 2.788 0.000) 4.231 5.267 ( 2.805 0.015 0.000) 2.805 5.421 ( -4.745 2.529 0.000) 5.377 5.478 ( -6.419 -2.936 0.000) 7.058 6.219 ( 4.315 6.476 0.000) 7.781 6.302 ( -1.694 12.404 0.000) 12.520 6.322 ( 3.127 -2.256 0.000) 3.856 6.347 ( 0.631 7.060 0.000) 7.089 6.375 ( 0.399 1.827 0.000) 1.870 6.408 ( 0.222 5.744 0.000) 5.748 6.502 ( 0.774 -6.580 0.000) 6.625 6.627 ( -5.372 -11.614 0.000) 12.796 6.878 ( 1.046 11.560 0.000) 11.607 7.031 ( -5.868 4.198 0.000) 7.215 7.128 ( 1.621 -12.687 0.000) 12.790 7.166 ( 0.319 -8.636 0.000) 8.641 7.400 ( 4.995 4.298 0.000) 6.590 7.544 ( 10.778 -8.423 0.000) 13.679 7.616 ( -3.275 13.652 0.000) 14.040 7.899 ( -5.438 -13.960 0.000) 14.981 8.175 ( 0.751 0.631 0.000) 0.980 8.206 ( 0.996 -2.438 0.000) 2.634 8.221 ( -0.829 3.399 0.000) 3.498 8.265 ( -0.864 -1.310 0.000) 1.570 8.329 ( 0.514 0.661 0.000) 0.837 8.356 ( 1.262 -2.007 0.000) 2.371 8.360 ( -0.448 3.107 0.000) 3.139 8.493 ( -5.442 -8.184 0.000) 9.828 8.896 ( 9.285 2.065 0.000) 9.512 8.967 ( 6.424 -5.194 0.000) 8.261 9.306 ( -6.979 2.392 0.000) 7.377 9.343 ( -8.606 -1.027 0.000) 8.667 9.496 ( 0.820 0.508 0.000) 0.964 9.514 ( -0.358 1.087 0.000) 1.144 9.540 ( -2.116 -4.243 0.000) 4.742 9.562 ( -1.485 -4.000 0.000) 4.267 10.236 ( 4.533 6.033 0.000) 7.546 10.323 ( 0.368 6.896 0.000) 6.906 10.353 ( 2.235 -5.822 0.000) 6.236 10.446 ( -1.414 -5.525 0.000) 5.703 ======================= Grid point 17 (12/60) ======================= q-point: (-0.50 0.43 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.46e-03 1.46e-03 1.46e-03 1.46e-03 1.46e-03 1.46e-03 1.46e-03 1.46e-03 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.98e-04 5.98e-04 5.98e-04 5.98e-04 Number of triplets: 55 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.348 ( -6.633 12.254 0.000) 13.934 1.348 ( 6.633 12.254 0.000) 13.934 1.412 ( -8.534 15.625 0.000) 17.803 1.412 ( 8.534 15.625 0.000) 17.803 1.585 ( -2.701 -10.170 0.000) 10.522 1.585 ( 2.701 -10.170 0.000) 10.522 1.728 ( -4.085 -14.486 0.000) 15.051 1.728 ( 4.085 -14.486 0.000) 15.051 2.028 ( -4.532 7.364 0.000) 8.646 2.028 ( 4.532 7.364 0.000) 8.646 2.122 ( -3.307 -1.709 0.000) 3.723 2.122 ( 3.307 -1.709 0.000) 3.723 2.457 ( -1.926 2.827 0.000) 3.421 2.457 ( 1.926 2.827 0.000) 3.421 2.507 ( -0.268 -2.170 0.000) 2.186 2.507 ( 0.268 -2.170 0.000) 2.186 3.198 ( -6.021 3.643 0.000) 7.037 3.198 ( 6.021 3.643 0.000) 7.037 3.254 ( -3.413 -2.143 0.000) 4.030 3.254 ( 3.413 -2.143 0.000) 4.030 3.390 ( -0.042 10.826 0.000) 10.826 3.390 ( 0.042 10.826 0.000) 10.826 3.533 ( -0.825 0.285 0.000) 0.873 3.533 ( 0.825 0.285 0.000) 0.873 3.597 ( -1.961 6.120 0.000) 6.427 3.597 ( 1.961 6.120 0.000) 6.427 3.682 ( -0.105 -0.962 0.000) 0.968 3.682 ( 0.105 -0.962 0.000) 0.968 3.750 ( -0.247 1.920 0.000) 1.936 3.750 ( 0.247 1.920 0.000) 1.936 3.758 ( -2.229 -1.550 0.000) 2.715 3.758 ( 2.229 -1.550 0.000) 2.715 3.979 ( -0.919 -2.252 0.000) 2.432 3.979 ( 0.919 -2.252 0.000) 2.432 4.040 ( -2.255 -8.204 0.000) 8.508 4.040 ( 2.255 -8.204 0.000) 8.508 4.272 ( -4.391 2.815 0.000) 5.216 4.272 ( 4.391 2.815 0.000) 5.216 4.336 ( -4.187 -3.546 0.000) 5.487 4.336 ( 4.187 -3.546 0.000) 5.487 4.690 ( -1.714 6.246 0.000) 6.477 4.690 ( 1.714 6.246 0.000) 6.477 4.834 ( -0.208 -7.357 0.000) 7.360 4.834 ( 0.208 -7.357 0.000) 7.360 5.324 ( -4.771 1.837 0.000) 5.113 5.324 ( 4.771 1.837 0.000) 5.113 5.349 ( -5.782 -0.312 0.000) 5.790 5.349 ( 5.782 -0.312 0.000) 5.790 6.270 ( -1.541 11.493 0.000) 11.596 6.270 ( 1.541 11.493 0.000) 11.596 6.370 ( -0.993 1.215 0.000) 1.570 6.370 ( 0.993 1.215 0.000) 1.570 6.392 ( -2.587 3.471 0.000) 4.329 6.392 ( 2.587 3.471 0.000) 4.329 6.532 ( -3.127 -8.677 0.000) 9.224 6.532 ( 3.127 -8.677 0.000) 9.224 6.929 ( -4.055 8.230 0.000) 9.175 6.929 ( 4.055 8.230 0.000) 9.175 7.157 ( -1.082 -14.089 0.000) 14.131 7.157 ( 1.082 -14.089 0.000) 14.131 7.520 ( -6.102 11.380 0.000) 12.913 7.520 ( 6.102 11.380 0.000) 12.913 7.751 ( -9.325 -11.138 0.000) 14.526 7.751 ( 9.325 -11.138 0.000) 14.526 8.198 ( -1.380 1.138 0.000) 1.788 8.198 ( 1.380 1.138 0.000) 1.788 8.235 ( -1.814 -2.216 0.000) 2.864 8.235 ( 1.814 -2.216 0.000) 2.864 8.344 ( -0.939 1.425 0.000) 1.707 8.344 ( 0.939 1.425 0.000) 1.707 8.400 ( -3.414 -3.942 0.000) 5.215 8.400 ( 3.414 -3.942 0.000) 5.215 9.114 ( -11.676 0.524 0.000) 11.687 9.114 ( 11.676 0.524 0.000) 11.687 9.140 ( -10.286 -2.323 0.000) 10.545 9.140 ( 10.286 -2.323 0.000) 10.545 9.507 ( -0.310 0.099 0.000) 0.325 9.507 ( 0.310 0.099 0.000) 0.325 9.533 ( -1.092 -2.713 0.000) 2.924 9.533 ( 1.092 -2.713 0.000) 2.924 10.310 ( -2.187 5.223 0.000) 5.662 10.310 ( 2.187 5.223 0.000) 5.662 10.403 ( -2.670 -4.259 0.000) 5.027 10.403 ( 2.670 -4.259 0.000) 5.027 ======================= Grid point 35 (13/60) ======================= q-point: ( 0.00 0.00 0.12) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.46e-03 1.46e-03 1.46e-03 1.46e-03 1.46e-03 1.46e-03 1.46e-03 1.46e-03 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.98e-04 5.98e-04 5.98e-04 5.98e-04 Number of triplets: 48 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.426 ( 0.000 0.000 20.149) 20.149 0.432 ( 0.000 0.000 20.631) 20.631 1.003 ( 0.000 0.000 47.114) 47.114 1.205 ( 0.000 0.000 6.046) 6.046 1.581 ( 0.000 0.000 13.998) 13.998 1.778 ( 0.000 0.000 -1.416) 1.416 1.782 ( 0.000 0.000 -2.420) 2.420 1.783 ( 0.000 0.000 -0.015) 0.015 1.968 ( 0.000 0.000 -2.911) 2.911 1.979 ( 0.000 0.000 5.924) 5.924 2.250 ( 0.000 0.000 -2.315) 2.315 2.258 ( 0.000 0.000 8.527) 8.527 2.372 ( 0.000 0.000 -3.046) 3.046 2.402 ( 0.000 0.000 -2.102) 2.102 2.486 ( 0.000 0.000 1.293) 1.293 2.626 ( 0.000 0.000 -1.572) 1.572 2.769 ( 0.000 0.000 -4.710) 4.710 2.970 ( 0.000 0.000 -10.016) 10.016 3.028 ( 0.000 0.000 -4.691) 4.691 3.036 ( 0.000 0.000 -5.090) 5.090 3.267 ( 0.000 0.000 -2.615) 2.615 3.268 ( 0.000 0.000 -1.090) 1.090 3.272 ( 0.000 0.000 -1.899) 1.899 3.325 ( 0.000 0.000 2.886) 2.886 3.390 ( 0.000 0.000 1.529) 1.529 3.469 ( 0.000 0.000 5.242) 5.242 3.566 ( 0.000 0.000 -6.604) 6.604 3.619 ( 0.000 0.000 2.598) 2.598 3.690 ( 0.000 0.000 -5.623) 5.623 3.771 ( 0.000 0.000 -2.798) 2.798 3.781 ( 0.000 0.000 -1.135) 1.135 3.916 ( 0.000 0.000 -3.765) 3.765 4.056 ( 0.000 0.000 6.089) 6.089 4.132 ( 0.000 0.000 -1.415) 1.415 4.139 ( 0.000 0.000 4.439) 4.439 4.156 ( 0.000 0.000 4.806) 4.806 4.234 ( 0.000 0.000 -6.384) 6.384 4.259 ( 0.000 0.000 5.828) 5.828 4.414 ( 0.000 0.000 -4.740) 4.740 4.480 ( 0.000 0.000 3.082) 3.082 4.617 ( 0.000 0.000 1.346) 1.346 4.747 ( 0.000 0.000 -6.294) 6.294 4.934 ( 0.000 0.000 -1.768) 1.768 5.013 ( 0.000 0.000 1.379) 1.379 5.086 ( 0.000 0.000 0.131) 0.131 5.105 ( 0.000 0.000 -3.256) 3.256 5.201 ( 0.000 0.000 5.578) 5.578 5.523 ( 0.000 0.000 10.879) 10.879 5.758 ( 0.000 0.000 -0.217) 0.217 5.792 ( 0.000 0.000 1.139) 1.139 6.157 ( 0.000 0.000 0.196) 0.196 6.241 ( 0.000 0.000 5.981) 5.981 6.309 ( 0.000 0.000 1.898) 1.898 6.504 ( 0.000 0.000 -5.815) 5.815 6.535 ( 0.000 0.000 -1.122) 1.122 6.598 ( 0.000 0.000 0.130) 0.130 6.894 ( 0.000 0.000 -4.009) 4.009 7.157 ( 0.000 0.000 -2.370) 2.370 7.259 ( 0.000 0.000 0.504) 0.504 7.369 ( 0.000 0.000 -1.723) 1.723 7.446 ( 0.000 0.000 -3.074) 3.074 7.852 ( 0.000 0.000 1.186) 1.186 7.896 ( 0.000 0.000 1.447) 1.447 8.011 ( 0.000 0.000 0.619) 0.619 8.195 ( 0.000 0.000 1.300) 1.300 8.213 ( 0.000 0.000 -1.409) 1.409 8.254 ( 0.000 0.000 1.831) 1.831 8.278 ( 0.000 0.000 6.037) 6.037 8.423 ( 0.000 0.000 0.145) 0.145 8.487 ( 0.000 0.000 2.163) 2.163 8.525 ( 0.000 0.000 3.461) 3.461 8.590 ( 0.000 0.000 -14.429) 14.429 8.706 ( 0.000 0.000 -4.132) 4.132 9.047 ( 0.000 0.000 -6.585) 6.585 9.163 ( 0.000 0.000 -10.485) 10.485 9.316 ( 0.000 0.000 -1.049) 1.049 9.335 ( 0.000 0.000 -3.886) 3.886 9.516 ( 0.000 0.000 -0.275) 0.275 9.854 ( 0.000 0.000 -4.763) 4.763 9.916 ( 0.000 0.000 1.826) 1.826 10.011 ( 0.000 0.000 8.079) 8.079 10.078 ( 0.000 0.000 3.013) 3.013 10.435 ( 0.000 0.000 -0.688) 0.688 11.090 ( 0.000 0.000 -5.706) 5.706 ======================= Grid point 36 (14/60) ======================= q-point: ( 0.25 0.00 0.12) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.46e-03 1.46e-03 1.46e-03 1.46e-03 1.46e-03 1.46e-03 1.46e-03 1.46e-03 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.98e-04 5.98e-04 5.98e-04 5.98e-04 Number of triplets: 64 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.584 ( 13.390 0.000 14.309) 19.597 0.740 ( 20.982 0.000 13.851) 25.141 1.109 ( -9.162 0.000 6.672) 11.334 1.149 ( 14.913 0.000 37.731) 40.571 1.390 ( -13.644 0.000 14.819) 20.144 1.785 ( 0.667 0.000 -1.115) 1.299 1.794 ( 0.682 0.000 -0.219) 0.716 1.868 ( -6.079 0.000 6.326) 8.774 1.906 ( 1.271 0.000 0.322) 1.312 1.992 ( 1.482 0.000 -3.208) 3.534 2.256 ( 1.382 0.000 -1.893) 2.344 2.262 ( 2.278 0.000 7.353) 7.698 2.380 ( -1.477 0.000 -3.424) 3.728 2.402 ( -0.706 0.000 -1.441) 1.605 2.493 ( 2.324 0.000 1.158) 2.596 2.615 ( -1.418 0.000 -1.335) 1.947 2.805 ( 3.486 0.000 -5.218) 6.275 2.945 ( -1.254 0.000 -10.552) 10.626 2.985 ( -3.845 0.000 -5.242) 6.501 3.025 ( -1.901 0.000 -6.578) 6.847 3.237 ( -1.616 0.000 1.842) 2.450 3.291 ( 0.882 0.000 -2.917) 3.047 3.314 ( 4.157 0.000 -1.550) 4.437 3.337 ( 1.325 0.000 2.721) 3.026 3.386 ( -5.711 0.000 1.715) 5.963 3.386 ( -0.412 0.000 1.947) 1.990 3.456 ( -6.476 0.000 -2.971) 7.125 3.597 ( -7.544 0.000 -2.263) 7.876 3.694 ( 5.119 0.000 0.006) 5.119 3.762 ( -0.209 0.000 -5.202) 5.206 3.784 ( -0.676 0.000 -2.401) 2.494 3.923 ( -2.683 0.000 -0.724) 2.779 4.110 ( 4.359 0.000 5.992) 7.410 4.135 ( 1.112 0.000 0.940) 1.456 4.147 ( 1.825 0.000 -0.376) 1.864 4.216 ( 2.505 0.000 -1.755) 3.058 4.245 ( -1.566 0.000 5.926) 6.130 4.311 ( 4.395 0.000 -2.096) 4.869 4.335 ( 1.160 0.000 -0.201) 1.178 4.595 ( 2.161 0.000 -0.863) 2.327 4.635 ( 1.708 0.000 0.594) 1.808 4.725 ( -2.032 0.000 -4.049) 4.530 4.946 ( 1.847 0.000 -2.939) 3.471 5.017 ( 1.110 0.000 -0.768) 1.350 5.078 ( -2.602 0.000 -3.419) 4.296 5.094 ( -0.618 0.000 -1.113) 1.273 5.243 ( 4.484 0.000 7.583) 8.810 5.476 ( -4.551 0.000 10.265) 11.229 5.756 ( 0.232 0.000 -0.655) 0.695 5.809 ( -0.410 0.000 -0.463) 0.618 6.177 ( 2.032 0.000 -0.058) 2.032 6.262 ( 1.078 0.000 5.546) 5.650 6.289 ( -1.230 0.000 4.727) 4.884 6.357 ( -7.255 0.000 -2.520) 7.680 6.648 ( 4.224 0.000 -2.519) 4.918 6.682 ( 7.298 0.000 -3.751) 8.206 6.872 ( -2.269 0.000 -4.006) 4.604 6.971 ( -12.879 0.000 -1.627) 12.981 7.200 ( -1.335 0.000 2.443) 2.784 7.302 ( -2.208 0.000 3.878) 4.463 7.750 ( 16.119 0.000 -6.862) 17.519 7.858 ( 0.587 0.000 1.244) 1.375 7.889 ( -0.642 0.000 1.435) 1.572 8.007 ( -0.822 0.000 0.899) 1.218 8.216 ( 2.037 0.000 1.190) 2.359 8.228 ( 2.136 0.000 -0.523) 2.199 8.252 ( 0.973 0.000 -0.471) 1.081 8.300 ( 0.790 0.000 1.534) 1.726 8.386 ( -6.477 0.000 1.042) 6.560 8.421 ( -0.194 0.000 -0.955) 0.975 8.503 ( -1.924 0.000 3.020) 3.581 8.547 ( -3.971 0.000 -11.763) 12.415 8.860 ( 11.471 0.000 -3.149) 11.895 9.142 ( 6.525 0.000 -6.596) 9.279 9.263 ( 6.730 0.000 -13.270) 14.879 9.268 ( -6.506 0.000 -3.731) 7.500 9.319 ( 0.464 0.000 -2.196) 2.244 9.507 ( -2.237 0.000 -2.579) 3.414 9.763 ( -2.444 0.000 -2.206) 3.293 9.934 ( -4.897 0.000 8.739) 10.017 10.047 ( 5.010 0.000 2.174) 5.461 10.090 ( 1.373 0.000 4.276) 4.491 10.464 ( 2.976 0.000 -2.564) 3.928 10.835 ( -16.643 0.000 3.569) 17.021 ======================= Grid point 37 (15/60) ======================= q-point: (-0.50 0.00 0.12) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.46e-03 1.46e-03 1.46e-03 1.46e-03 1.46e-03 1.46e-03 1.46e-03 1.46e-03 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.98e-04 5.98e-04 5.98e-04 5.98e-04 Number of triplets: 48 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.870 ( -14.169 0.000 9.022) 16.798 0.870 ( 14.169 0.000 9.022) 16.798 1.096 ( -15.555 0.000 17.267) 23.240 1.096 ( 15.555 0.000 17.267) 23.240 1.546 ( -21.166 0.000 18.133) 27.871 1.546 ( 21.166 0.000 18.133) 27.871 1.798 ( -0.390 0.000 -0.639) 0.749 1.798 ( 0.390 0.000 -0.639) 0.749 1.982 ( -2.676 0.000 -2.582) 3.718 1.982 ( 2.676 0.000 -2.582) 3.718 2.313 ( -3.987 0.000 -1.951) 4.439 2.313 ( 3.987 0.000 -1.951) 4.439 2.349 ( -4.687 0.000 1.719) 4.992 2.349 ( 4.687 0.000 1.719) 4.992 2.564 ( -3.620 0.000 -0.802) 3.708 2.564 ( 3.620 0.000 -0.802) 3.708 2.893 ( -4.988 0.000 -5.601) 7.500 2.893 ( 4.988 0.000 -5.601) 7.500 2.960 ( -3.051 0.000 -8.469) 9.002 2.960 ( 3.051 0.000 -8.469) 9.002 3.257 ( -3.419 0.000 1.700) 3.819 3.257 ( 3.419 0.000 1.700) 3.819 3.360 ( -2.694 0.000 -3.620) 4.513 3.360 ( 2.659 0.000 -3.563) 4.446 3.360 ( -1.171 0.000 2.616) 2.866 3.360 ( 1.206 0.000 2.673) 2.933 3.443 ( -7.157 0.000 -1.215) 7.259 3.443 ( 7.157 0.000 -1.215) 7.259 3.766 ( -0.710 0.000 -4.490) 4.545 3.766 ( 0.710 0.000 -4.490) 4.545 3.815 ( -6.757 0.000 0.915) 6.818 3.815 ( 6.757 0.000 0.915) 6.818 4.164 ( -0.933 0.000 -1.861) 2.081 4.164 ( 0.933 0.000 -1.861) 2.081 4.193 ( -3.621 0.000 6.000) 7.008 4.193 ( 3.621 0.000 6.000) 7.008 4.260 ( -2.425 0.000 -1.517) 2.861 4.260 ( 2.425 0.000 -1.517) 2.861 4.521 ( -8.400 0.000 1.020) 8.461 4.521 ( 8.400 0.000 1.020) 8.461 4.678 ( -2.469 0.000 -1.208) 2.749 4.678 ( 2.469 0.000 -1.208) 2.749 5.010 ( -3.906 0.000 -3.721) 5.395 5.010 ( 3.906 0.000 -3.721) 5.395 5.058 ( -2.472 0.000 -1.826) 3.073 5.058 ( 2.472 0.000 -1.826) 3.073 5.360 ( -6.563 0.000 9.037) 11.169 5.360 ( 6.563 0.000 9.037) 11.169 5.777 ( -1.872 0.000 -0.946) 2.097 5.777 ( 1.872 0.000 -0.946) 2.097 6.241 ( -4.487 0.000 -0.982) 4.593 6.241 ( 4.487 0.000 -0.982) 4.593 6.274 ( -0.483 0.000 6.195) 6.214 6.274 ( 0.483 0.000 6.195) 6.214 6.762 ( -7.758 0.000 -1.845) 7.974 6.762 ( 7.758 0.000 -1.845) 7.974 6.802 ( -4.788 0.000 -3.972) 6.221 6.802 ( 4.788 0.000 -3.972) 6.221 7.237 ( -3.643 0.000 3.208) 4.854 7.237 ( 3.643 0.000 3.208) 4.854 7.873 ( -0.864 0.000 1.361) 1.613 7.873 ( 0.864 0.000 1.361) 1.613 7.958 ( -5.124 0.000 -1.148) 5.251 7.958 ( 5.124 0.000 -1.148) 5.251 8.264 ( -0.981 0.000 2.893) 3.055 8.264 ( 0.981 0.000 2.893) 3.055 8.278 ( -4.280 0.000 0.984) 4.391 8.278 ( 4.280 0.000 0.984) 4.391 8.370 ( -5.937 0.000 -11.005) 12.504 8.370 ( 5.937 0.000 -11.005) 12.504 8.481 ( -1.076 0.000 0.698) 1.282 8.481 ( 1.076 0.000 0.698) 1.282 9.090 ( -10.958 0.000 -3.353) 11.460 9.090 ( 10.958 0.000 -3.353) 11.460 9.263 ( -4.483 0.000 -3.138) 5.472 9.263 ( 4.483 0.000 -3.138) 5.472 9.408 ( -6.227 0.000 -10.441) 12.157 9.408 ( 6.227 0.000 -10.441) 12.157 9.813 ( -5.961 0.000 4.614) 7.539 9.813 ( 5.961 0.000 4.614) 7.539 10.107 ( -0.585 0.000 5.055) 5.088 10.107 ( 0.585 0.000 5.055) 5.088 10.577 ( -9.123 0.000 -0.796) 9.157 10.577 ( 9.123 0.000 -0.796) 9.157 ======================= Grid point 40 (16/60) ======================= q-point: ( 0.00 0.14 0.12) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.46e-03 1.46e-03 1.46e-03 1.46e-03 1.46e-03 1.46e-03 1.46e-03 1.46e-03 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.98e-04 5.98e-04 5.98e-04 5.98e-04 Number of triplets: 84 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.592 ( 0.000 14.225 14.872) 20.579 0.747 ( 0.000 20.588 14.788) 25.349 1.133 ( 0.000 15.025 37.749) 40.630 1.291 ( 0.000 7.782 5.418) 9.482 1.600 ( 0.000 2.283 12.886) 13.087 1.737 ( 0.000 -0.655 -2.810) 2.885 1.836 ( 0.000 0.451 -1.165) 1.249 1.851 ( 0.000 5.918 -1.832) 6.195 1.994 ( 0.000 3.582 -0.017) 3.582 1.996 ( 0.000 1.996 5.408) 5.764 2.200 ( 0.000 -3.216 6.675) 7.410 2.279 ( 0.000 -8.731 -0.017) 8.731 2.306 ( 0.000 2.840 -0.764) 2.941 2.427 ( 0.000 3.253 -2.229) 3.943 2.540 ( 0.000 3.966 0.946) 4.078 2.627 ( 0.000 -1.622 -0.118) 1.627 2.830 ( 0.000 6.535 -7.036) 9.602 2.934 ( 0.000 -6.424 -5.499) 8.456 2.977 ( 0.000 0.730 -10.449) 10.475 3.081 ( 0.000 4.683 -4.472) 6.476 3.247 ( 0.000 1.128 -0.839) 1.405 3.317 ( 0.000 2.024 2.223) 3.006 3.361 ( 0.000 5.296 -3.277) 6.228 3.364 ( 0.000 3.351 -2.174) 3.994 3.407 ( 0.000 1.148 -1.220) 1.676 3.519 ( 0.000 4.038 6.547) 7.692 3.542 ( 0.000 -1.622 -4.336) 4.629 3.632 ( 0.000 1.911 2.405) 3.072 3.698 ( 0.000 -5.457 -0.946) 5.538 3.702 ( 0.000 0.518 -7.749) 7.766 3.855 ( 0.000 4.575 -2.454) 5.192 3.953 ( 0.000 2.030 -1.937) 2.806 4.062 ( 0.000 -1.703 -0.891) 1.922 4.094 ( 0.000 -0.181 -0.396) 0.436 4.099 ( 0.000 -4.350 5.394) 6.930 4.165 ( 0.000 2.148 0.925) 2.339 4.265 ( 0.000 3.405 -2.380) 4.154 4.341 ( 0.000 3.830 7.353) 8.291 4.349 ( 0.000 -4.978 -3.765) 6.241 4.391 ( 0.000 -4.905 3.886) 6.258 4.655 ( 0.000 2.149 0.236) 2.161 4.762 ( 0.000 -1.869 -5.447) 5.759 4.904 ( 0.000 -2.254 -1.011) 2.470 5.035 ( 0.000 -0.066 0.438) 0.442 5.071 ( 0.000 -1.193 -2.311) 2.600 5.166 ( 0.000 2.255 -1.158) 2.535 5.269 ( 0.000 7.984 -3.891) 8.882 5.574 ( 0.000 4.671 4.303) 6.351 5.728 ( 0.000 -3.025 -0.465) 3.060 5.848 ( 0.000 5.882 -0.070) 5.883 6.188 ( 0.000 3.062 -0.320) 3.079 6.289 ( 0.000 3.991 6.439) 7.576 6.343 ( 0.000 3.423 6.231) 7.109 6.457 ( 0.000 -4.715 -6.234) 7.816 6.574 ( 0.000 3.999 -1.419) 4.243 6.589 ( 0.000 -0.948 -0.131) 0.957 6.887 ( 0.000 -0.820 -3.921) 4.006 7.135 ( 0.000 -1.943 -1.718) 2.594 7.294 ( 0.000 3.438 0.385) 3.459 7.325 ( 0.000 -7.429 5.192) 9.064 7.346 ( 0.000 -2.388 -1.497) 2.819 7.688 ( 0.000 -8.671 7.596) 11.527 7.763 ( 0.000 -10.790 -0.919) 10.829 8.029 ( 0.000 1.953 0.590) 2.041 8.204 ( 0.000 0.566 2.367) 2.434 8.225 ( 0.000 -1.158 -0.541) 1.278 8.278 ( 0.000 0.856 -0.262) 0.895 8.373 ( 0.000 4.096 2.884) 5.010 8.399 ( 0.000 -2.035 2.762) 3.431 8.455 ( 0.000 -0.954 3.914) 4.029 8.580 ( 0.000 -1.985 -7.649) 7.903 8.594 ( 0.000 4.081 2.809) 4.955 8.671 ( 0.000 -2.040 -6.084) 6.417 9.087 ( 0.000 -5.130 -11.320) 12.428 9.217 ( 0.000 9.743 -15.608) 18.399 9.284 ( 0.000 -1.582 -3.627) 3.957 9.425 ( 0.000 4.759 1.536) 5.001 9.511 ( 0.000 -0.578 -0.850) 1.028 9.802 ( 0.000 -5.221 -5.184) 7.357 9.862 ( 0.000 -6.123 1.828) 6.390 10.002 ( 0.000 -0.037 3.996) 3.996 10.083 ( 0.000 1.510 2.640) 3.041 10.442 ( 0.000 0.028 -2.811) 2.811 10.840 ( 0.000 -17.069 2.295) 17.222 ======================= Grid point 41 (17/60) ======================= q-point: ( 0.25 0.14 0.12) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.46e-03 1.46e-03 1.46e-03 1.46e-03 1.46e-03 1.46e-03 1.46e-03 1.46e-03 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.98e-04 5.98e-04 5.98e-04 5.98e-04 Number of triplets: 112 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.725 ( 11.515 11.611 11.764) 20.144 0.891 ( 11.968 12.232 16.365) 23.678 1.199 ( -7.696 8.261 7.438) 13.521 1.281 ( 12.321 13.461 26.895) 32.502 1.418 ( -11.788 3.722 13.892) 18.596 1.791 ( -0.397 -0.077 1.865) 1.908 1.850 ( 0.634 3.910 -1.447) 4.217 1.891 ( 3.763 0.245 -1.599) 4.096 1.931 ( -5.671 3.352 4.966) 8.250 2.010 ( 0.255 3.982 -2.089) 4.504 2.211 ( 1.858 -3.899 6.924) 8.161 2.268 ( -0.097 -4.266 1.154) 4.420 2.318 ( 0.956 -2.009 -1.676) 2.786 2.431 ( -1.915 3.674 -2.697) 4.944 2.530 ( 1.580 1.950 1.285) 2.820 2.631 ( -0.481 -0.423 0.061) 0.643 2.832 ( -0.275 4.356 -7.806) 8.944 2.880 ( -3.949 -4.456 -6.221) 8.611 2.991 ( 2.196 3.747 -9.273) 10.239 3.103 ( 0.294 4.779 -5.795) 7.517 3.246 ( -0.034 0.602 0.338) 0.691 3.319 ( 0.632 3.002 1.356) 3.354 3.349 ( -0.522 2.084 -1.168) 2.446 3.388 ( 0.081 2.920 -2.219) 3.669 3.405 ( -0.009 1.938 -2.509) 3.170 3.441 ( -4.445 1.037 0.576) 4.600 3.466 ( -4.660 6.752 3.086) 8.765 3.599 ( -6.165 -0.183 -0.808) 6.220 3.671 ( 3.644 -1.428 -0.663) 3.970 3.739 ( 1.159 -2.523 -5.783) 6.415 3.826 ( -1.830 4.314 -1.923) 5.065 3.939 ( -3.137 0.215 -0.560) 3.194 4.091 ( 1.427 -2.374 -0.442) 2.804 4.119 ( 1.425 1.044 -0.166) 1.774 4.138 ( 2.483 -2.691 2.534) 4.453 4.180 ( 2.132 -1.140 -0.351) 2.443 4.253 ( -2.963 -4.710 0.619) 5.599 4.325 ( 0.876 4.146 3.550) 5.528 4.345 ( 4.605 3.341 2.986) 6.425 4.485 ( 3.812 -7.183 0.923) 8.185 4.678 ( 0.675 -0.605 -0.965) 1.324 4.736 ( -2.330 -0.559 -2.877) 3.744 4.913 ( 1.569 -2.165 -2.169) 3.443 5.032 ( -2.871 -3.203 -2.568) 5.009 5.088 ( 3.000 4.813 -1.508) 5.868 5.162 ( -0.720 4.616 -2.935) 5.518 5.269 ( 2.169 2.987 3.211) 4.892 5.499 ( -5.845 1.597 6.452) 8.851 5.780 ( 2.174 1.519 -2.891) 3.923 5.835 ( -1.150 3.998 -1.306) 4.360 6.203 ( 1.560 2.657 -0.577) 3.135 6.295 ( -0.125 2.713 4.015) 4.847 6.329 ( -0.835 3.840 7.445) 8.418 6.367 ( -4.996 0.966 -1.574) 5.326 6.632 ( 4.101 -1.360 -1.413) 4.546 6.673 ( 5.914 -0.581 -3.654) 6.976 6.865 ( -2.567 -1.017 -3.295) 4.300 6.970 ( -11.425 0.057 -0.624) 11.443 7.204 ( -0.769 0.460 2.277) 2.447 7.307 ( -1.673 1.219 2.832) 3.508 7.573 ( 10.737 -11.891 -1.261) 16.071 7.742 ( -0.147 -10.740 -0.328) 10.746 7.812 ( 7.733 -5.199 1.133) 9.387 8.018 ( -1.316 0.750 0.658) 1.652 8.221 ( 1.602 -0.307 1.675) 2.338 8.241 ( 1.486 -0.384 1.108) 1.893 8.270 ( -0.611 0.434 -0.083) 0.754 8.362 ( -3.333 -0.867 1.136) 3.627 8.381 ( 0.803 4.203 0.737) 4.342 8.438 ( -0.889 0.662 3.902) 4.056 8.509 ( -3.128 -0.697 2.252) 3.916 8.546 ( -3.748 0.538 -10.097) 10.784 8.840 ( 11.306 -1.412 -2.149) 11.595 9.088 ( 1.038 -4.040 -9.204) 10.105 9.263 ( 0.284 0.768 -6.180) 6.234 9.317 ( 4.498 1.973 -10.606) 11.688 9.378 ( -4.086 4.156 0.952) 5.905 9.504 ( -2.524 -0.454 -3.147) 4.059 9.709 ( -2.278 -5.422 -2.608) 6.433 9.870 ( -4.047 -6.384 6.022) 9.664 10.053 ( 5.167 1.120 0.856) 5.356 10.106 ( 1.956 1.969 2.822) 3.958 10.455 ( 1.483 -1.063 -3.369) 3.831 10.707 ( -10.283 -10.240 2.165) 14.673 ======================= Grid point 42 (18/60) ======================= q-point: (-0.50 0.14 0.12) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.46e-03 1.46e-03 1.46e-03 1.46e-03 1.46e-03 1.46e-03 1.46e-03 1.46e-03 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.98e-04 5.98e-04 5.98e-04 5.98e-04 Number of triplets: 84 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.980 ( -12.956 9.418 8.206) 17.997 0.980 ( 12.956 9.418 8.206) 17.997 1.147 ( -13.277 5.328 17.036) 22.246 1.147 ( 13.277 5.328 17.036) 22.246 1.616 ( -16.043 7.139 14.888) 23.022 1.616 ( 16.043 7.139 14.888) 23.022 1.863 ( -0.853 3.772 -0.804) 3.950 1.863 ( 0.853 3.772 -0.804) 3.950 1.970 ( -3.652 0.620 -2.106) 4.262 1.970 ( 3.652 0.620 -2.106) 4.262 2.262 ( -1.771 -6.083 3.180) 7.089 2.262 ( 1.771 -6.083 3.180) 7.089 2.360 ( -3.687 2.383 -1.736) 4.721 2.360 ( 3.687 2.383 -1.736) 4.721 2.593 ( -3.232 0.562 0.348) 3.299 2.593 ( 3.232 0.562 0.348) 3.299 2.827 ( -0.838 -0.166 -7.486) 7.534 2.827 ( 0.838 -0.166 -7.486) 7.534 3.059 ( -3.857 5.788 -7.538) 10.256 3.059 ( 3.857 5.788 -7.538) 10.256 3.286 ( -4.217 1.188 1.059) 4.507 3.286 ( 4.217 1.188 1.059) 4.507 3.346 ( -0.714 1.182 -2.559) 2.908 3.346 ( 0.714 1.182 -2.559) 2.908 3.413 ( -0.041 4.292 2.225) 4.835 3.413 ( 0.041 4.292 2.225) 4.835 3.477 ( -4.853 3.105 -1.085) 5.862 3.477 ( 4.853 3.105 -1.085) 5.862 3.741 ( -1.842 -1.495 -3.599) 4.311 3.741 ( 1.842 -1.495 -3.599) 4.311 3.844 ( -4.718 1.672 -0.221) 5.010 3.844 ( 4.718 1.672 -0.221) 5.010 4.120 ( -0.952 -1.491 -1.779) 2.509 4.120 ( 0.952 -1.491 -1.779) 2.509 4.175 ( -1.380 -5.477 0.338) 5.658 4.175 ( 1.380 -5.477 0.338) 5.658 4.278 ( -3.377 3.812 4.601) 6.864 4.278 ( 3.377 3.812 4.601) 6.864 4.485 ( -4.856 -3.000 1.238) 5.841 4.485 ( 4.856 -3.000 1.238) 5.841 4.687 ( -1.548 -1.525 -1.299) 2.532 4.687 ( 1.548 -1.525 -1.299) 2.532 4.966 ( -3.347 -2.252 -2.497) 4.744 4.966 ( 3.347 -2.252 -2.497) 4.744 5.135 ( -1.900 6.115 -3.216) 7.166 5.135 ( 1.900 6.115 -3.216) 7.166 5.369 ( -6.751 0.181 6.459) 9.345 5.369 ( 6.751 0.181 6.459) 9.345 5.807 ( -1.342 3.275 -2.452) 4.305 5.807 ( 1.342 3.275 -2.452) 4.305 6.251 ( -3.155 1.356 -1.257) 3.657 6.251 ( 3.155 1.356 -1.257) 3.657 6.324 ( -0.405 4.507 6.693) 8.079 6.324 ( 0.405 4.507 6.693) 8.079 6.727 ( -4.222 -2.771 -2.267) 5.536 6.727 ( 4.222 -2.771 -2.267) 5.536 6.820 ( -2.995 1.048 -2.173) 3.846 6.820 ( 2.995 1.048 -2.173) 3.846 7.247 ( -3.616 1.267 2.130) 4.384 7.247 ( 3.616 1.267 2.130) 4.384 7.706 ( -3.493 -12.320 -0.685) 12.824 7.706 ( 3.493 -12.320 -0.685) 12.824 7.959 ( -5.287 -1.799 -0.205) 5.588 7.959 ( 5.287 -1.799 -0.205) 5.588 8.252 ( -1.191 -1.366 0.984) 2.063 8.252 ( 1.191 -1.366 0.984) 2.063 8.290 ( -3.269 1.054 1.586) 3.783 8.290 ( 3.269 1.054 1.586) 3.783 8.417 ( -2.215 2.312 -1.905) 3.726 8.417 ( 2.215 2.312 -1.905) 3.726 8.481 ( -1.211 -0.007 -1.492) 1.922 8.481 ( 1.211 -0.007 -1.492) 1.922 9.044 ( -7.549 -2.822 -4.550) 9.255 9.044 ( 7.549 -2.822 -4.550) 9.255 9.288 ( -3.900 0.740 -0.817) 4.053 9.288 ( 3.900 0.740 -0.817) 4.053 9.411 ( -4.945 0.242 -10.116) 11.263 9.411 ( 4.945 0.242 -10.116) 11.263 9.761 ( -5.558 -5.065 3.809) 8.429 9.761 ( 5.558 -5.065 3.809) 8.429 10.125 ( -1.086 1.955 2.685) 3.494 10.125 ( 1.086 1.955 2.685) 3.494 10.528 ( -6.608 -4.289 -1.880) 8.099 10.528 ( 6.608 -4.289 -1.880) 8.099 ======================= Grid point 45 (19/60) ======================= q-point: ( 0.00 0.29 0.12) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.46e-03 1.46e-03 1.46e-03 1.46e-03 1.46e-03 1.46e-03 1.46e-03 1.46e-03 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.98e-04 5.98e-04 5.98e-04 5.98e-04 Number of triplets: 84 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.918 ( 0.000 18.137 9.042) 20.266 1.062 ( 0.000 13.918 18.645) 23.267 1.457 ( 0.000 8.138 4.399) 9.251 1.544 ( 0.000 20.931 16.286) 26.521 1.672 ( 0.000 4.625 10.131) 11.137 1.735 ( 0.000 -0.094 -1.351) 1.354 1.789 ( 0.000 -3.808 0.149) 3.811 1.889 ( 0.000 -5.031 -1.473) 5.242 2.071 ( 0.000 4.836 2.817) 5.597 2.074 ( 0.000 1.271 9.251) 9.338 2.153 ( 0.000 -1.071 5.290) 5.397 2.156 ( 0.000 0.472 -0.894) 1.011 2.344 ( 0.000 0.991 -1.268) 1.609 2.469 ( 0.000 0.126 -0.254) 0.283 2.542 ( 0.000 -3.918 1.640) 4.247 2.563 ( 0.000 -3.989 0.043) 3.990 2.882 ( 0.000 2.177 -7.822) 8.120 3.017 ( 0.000 12.051 -8.880) 14.970 3.066 ( 0.000 8.613 -7.480) 11.408 3.179 ( 0.000 2.609 -3.378) 4.268 3.295 ( 0.000 2.836 -0.009) 2.836 3.344 ( 0.000 1.266 1.436) 1.914 3.369 ( 0.000 -2.108 -9.123) 9.363 3.429 ( 0.000 2.997 -2.719) 4.046 3.463 ( 0.000 4.764 -5.179) 7.037 3.565 ( 0.000 -0.234 2.479) 2.490 3.579 ( 0.000 2.975 0.367) 2.997 3.629 ( 0.000 0.482 0.537) 0.722 3.666 ( 0.000 -1.672 -3.905) 4.248 3.733 ( 0.000 4.178 -0.798) 4.254 3.873 ( 0.000 -0.616 1.613) 1.726 3.983 ( 0.000 -4.094 3.923) 5.670 3.997 ( 0.000 -2.444 -0.582) 2.512 4.003 ( 0.000 0.125 1.194) 1.201 4.139 ( 0.000 -0.958 -1.431) 1.722 4.155 ( 0.000 -5.586 6.578) 8.630 4.254 ( 0.000 -2.307 0.277) 2.324 4.312 ( 0.000 5.565 -2.439) 6.076 4.352 ( 0.000 3.332 -0.327) 3.348 4.480 ( 0.000 5.555 5.585) 7.877 4.644 ( 0.000 -8.499 -2.212) 8.782 4.675 ( 0.000 -0.203 -0.753) 0.780 4.856 ( 0.000 -2.749 -0.071) 2.750 4.938 ( 0.000 -6.839 -1.893) 7.096 5.131 ( 0.000 4.377 0.141) 4.379 5.207 ( 0.000 2.292 -0.062) 2.293 5.392 ( 0.000 3.795 -5.286) 6.507 5.645 ( 0.000 -5.205 -1.005) 5.301 5.692 ( 0.000 7.735 -7.616) 10.855 6.014 ( 0.000 10.178 -4.498) 11.128 6.264 ( 0.000 4.011 -2.029) 4.495 6.324 ( 0.000 -8.706 -8.717) 12.320 6.371 ( 0.000 4.155 3.595) 5.495 6.439 ( 0.000 6.193 12.458) 13.912 6.557 ( 0.000 -2.352 -0.034) 2.352 6.696 ( 0.000 8.603 0.908) 8.650 6.851 ( 0.000 -3.386 -3.163) 4.633 7.100 ( 0.000 -1.057 -0.064) 1.059 7.237 ( 0.000 -1.782 5.687) 5.960 7.274 ( 0.000 -4.997 -0.481) 5.020 7.401 ( 0.000 6.472 -1.538) 6.652 7.535 ( 0.000 -11.605 -1.954) 11.768 7.539 ( 0.000 -6.273 4.736) 7.860 8.096 ( 0.000 5.156 0.427) 5.174 8.144 ( 0.000 -8.509 -4.294) 9.531 8.210 ( 0.000 0.055 3.511) 3.512 8.247 ( 0.000 -2.428 -1.845) 3.049 8.360 ( 0.000 -1.484 5.704) 5.894 8.418 ( 0.000 1.238 5.118) 5.266 8.442 ( 0.000 -1.027 6.080) 6.166 8.462 ( 0.000 -7.289 5.050) 8.868 8.684 ( 0.000 5.178 1.251) 5.327 8.690 ( 0.000 0.952 -6.329) 6.400 8.977 ( 0.000 -6.677 -6.954) 9.641 9.266 ( 0.000 0.443 -4.577) 4.599 9.333 ( 0.000 2.959 -11.018) 11.409 9.482 ( 0.000 1.367 2.970) 3.270 9.493 ( 0.000 -1.218 -2.127) 2.451 9.669 ( 0.000 -7.508 -5.249) 9.161 9.696 ( 0.000 -9.415 0.026) 9.415 10.042 ( 0.000 4.159 -0.237) 4.166 10.152 ( 0.000 5.413 -0.768) 5.467 10.410 ( 0.000 -3.826 -3.618) 5.265 10.568 ( 0.000 -10.530 -1.537) 10.641 ======================= Grid point 46 (20/60) ======================= q-point: ( 0.25 0.29 0.12) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.46e-03 1.46e-03 1.46e-03 1.46e-03 1.46e-03 1.46e-03 1.46e-03 1.46e-03 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.98e-04 5.98e-04 5.98e-04 5.98e-04 Number of triplets: 112 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.994 ( 7.376 15.365 8.260) 18.939 1.130 ( 6.462 12.515 17.487) 22.454 1.375 ( -7.591 8.879 5.689) 12.993 1.506 ( -9.683 7.748 10.086) 15.985 1.636 ( 5.809 14.314 12.706) 20.002 1.765 ( 0.132 -3.075 1.154) 3.287 1.813 ( 1.872 -2.626 1.639) 3.618 1.908 ( 1.397 -3.962 -0.831) 4.283 2.025 ( -3.498 5.495 2.705) 7.054 2.109 ( 1.097 -5.271 8.731) 10.258 2.125 ( -2.181 3.781 -2.920) 5.252 2.152 ( -0.178 -1.668 5.294) 5.553 2.345 ( 1.300 2.348 -0.269) 2.698 2.474 ( -1.916 0.109 -0.725) 2.052 2.522 ( 0.862 -2.165 0.654) 2.421 2.573 ( 0.076 -3.645 1.236) 3.850 2.903 ( 1.856 5.406 -7.580) 9.493 2.997 ( -1.967 11.470 -8.945) 14.678 3.098 ( 2.965 7.908 -7.564) 11.337 3.194 ( 0.664 2.628 -4.339) 5.116 3.262 ( -2.299 0.987 -1.741) 3.048 3.330 ( -2.555 -3.070 -3.877) 5.566 3.376 ( 1.651 3.506 -1.517) 4.162 3.436 ( 0.513 4.908 -1.641) 5.200 3.478 ( 1.304 4.249 -3.250) 5.506 3.528 ( -1.428 4.473 1.562) 4.948 3.585 ( -1.160 1.159 -2.032) 2.611 3.622 ( -4.188 3.773 2.246) 6.068 3.663 ( 2.432 1.432 0.127) 2.825 3.697 ( 0.147 -0.501 -5.532) 5.557 3.857 ( -1.424 -0.685 1.094) 1.922 3.912 ( -2.340 -2.483 1.001) 3.556 4.034 ( 1.565 -4.382 2.905) 5.485 4.083 ( 0.599 -2.093 -1.187) 2.479 4.146 ( -0.693 -1.265 2.365) 2.770 4.179 ( 5.058 -0.104 1.521) 5.282 4.214 ( -2.885 2.356 -0.981) 3.852 4.306 ( 0.237 -4.584 2.521) 5.237 4.385 ( 2.825 1.204 0.948) 3.213 4.462 ( -1.878 3.775 4.693) 6.309 4.597 ( -0.737 -5.801 -2.208) 6.251 4.702 ( -1.412 -1.433 0.613) 2.103 4.872 ( 2.190 -2.467 -1.721) 3.721 4.948 ( -0.244 -5.908 -2.548) 6.439 5.175 ( 4.642 3.887 0.031) 6.054 5.224 ( 1.576 2.684 -0.717) 3.194 5.351 ( -2.834 3.665 -2.658) 5.341 5.509 ( -7.733 -0.855 0.998) 7.844 5.821 ( 6.010 4.034 -8.580) 11.225 5.975 ( -3.247 9.295 -5.299) 11.182 6.269 ( 0.470 3.367 -2.519) 4.232 6.303 ( -1.308 -3.499 -6.364) 7.380 6.397 ( 1.766 3.596 4.307) 5.882 6.439 ( -0.044 5.887 10.918) 12.404 6.591 ( 2.910 -3.039 -0.584) 4.248 6.704 ( 0.567 4.601 -0.713) 4.690 6.822 ( -2.290 -2.936 -0.119) 3.725 6.983 ( -8.196 1.432 0.341) 8.328 7.213 ( 1.558 -0.228 0.265) 1.596 7.371 ( -0.715 3.205 -1.183) 3.491 7.383 ( 3.662 -6.554 1.523) 7.660 7.516 ( -0.896 -9.592 0.162) 9.635 7.688 ( 10.649 -7.367 0.162) 12.950 8.020 ( -5.483 -2.530 -1.511) 6.225 8.185 ( 1.954 -1.956 -0.867) 2.897 8.223 ( 0.725 -1.382 1.760) 2.352 8.256 ( 1.232 -0.914 -0.056) 1.535 8.345 ( -1.415 -0.927 4.843) 5.130 8.417 ( -0.129 0.438 4.922) 4.943 8.435 ( -0.919 -2.348 5.780) 6.306 8.453 ( 0.021 -2.616 3.815) 4.625 8.579 ( -5.058 1.430 -1.489) 5.463 8.843 ( 9.556 1.844 -2.893) 10.154 9.008 ( 2.767 -4.728 -6.991) 8.882 9.243 ( -1.994 -1.405 -3.575) 4.328 9.355 ( 0.726 0.487 -6.307) 6.368 9.429 ( -4.682 1.521 0.393) 4.938 9.485 ( -3.863 -1.348 -4.703) 6.234 9.577 ( 0.076 -6.610 -3.116) 7.308 9.716 ( -2.266 -8.336 2.148) 8.902 10.104 ( 5.147 4.010 -1.580) 6.713 10.172 ( 1.659 4.705 -1.058) 5.100 10.412 ( 0.269 -3.676 -3.713) 5.231 10.521 ( -4.165 -7.882 -2.307) 9.208 ======================= Grid point 47 (21/60) ======================= q-point: (-0.50 0.29 0.12) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.46e-03 1.46e-03 1.46e-03 1.46e-03 1.46e-03 1.46e-03 1.46e-03 1.46e-03 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.98e-04 5.98e-04 5.98e-04 5.98e-04 Number of triplets: 84 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.182 ( -10.395 10.837 6.693) 16.441 1.182 ( 10.395 10.837 6.693) 16.441 1.302 ( -9.755 10.171 14.477) 20.204 1.302 ( 9.755 10.171 14.477) 20.204 1.740 ( -2.963 -0.500 4.498) 5.409 1.740 ( 2.963 -0.500 4.498) 5.409 1.879 ( -4.606 3.039 4.182) 6.924 1.879 ( 4.606 3.039 4.182) 6.924 2.022 ( -4.377 -0.864 -1.008) 4.574 2.022 ( 4.377 -0.864 -1.008) 4.574 2.148 ( -0.573 -2.188 5.255) 5.721 2.148 ( 0.573 -2.188 5.255) 5.721 2.404 ( -3.996 2.336 -0.109) 4.630 2.404 ( 3.996 2.336 -0.109) 4.630 2.559 ( -1.666 -2.385 0.762) 3.007 2.559 ( 1.666 -2.385 0.762) 3.007 2.948 ( -2.629 10.100 -8.317) 13.345 2.948 ( 2.629 10.100 -8.317) 13.345 3.162 ( -3.096 4.861 -5.874) 8.229 3.162 ( 3.096 4.861 -5.874) 8.229 3.269 ( -2.657 -1.604 -4.003) 5.066 3.269 ( 2.657 -1.604 -4.003) 5.066 3.422 ( -2.367 5.184 0.659) 5.737 3.422 ( 2.367 5.184 0.659) 5.737 3.503 ( -1.252 5.104 -0.370) 5.269 3.503 ( 1.252 5.104 -0.370) 5.269 3.570 ( -0.433 4.483 -1.468) 4.737 3.570 ( 0.433 4.483 -1.468) 4.737 3.705 ( -0.633 -1.657 -3.236) 3.690 3.705 ( 0.633 -1.657 -3.236) 3.690 3.861 ( -2.441 0.045 1.579) 2.907 3.861 ( 2.441 0.045 1.579) 2.907 4.059 ( -1.651 -4.300 1.874) 4.972 4.059 ( 1.651 -4.300 1.874) 4.972 4.154 ( -1.870 2.919 -2.738) 4.417 4.154 ( 1.870 2.919 -2.738) 4.417 4.288 ( -3.391 -4.178 4.841) 7.238 4.288 ( 3.391 -4.178 4.841) 7.238 4.426 ( -1.403 -2.312 2.319) 3.562 4.426 ( 1.403 -2.312 2.319) 3.562 4.636 ( -4.003 -1.294 -0.162) 4.210 4.636 ( 4.003 -1.294 -0.162) 4.210 4.920 ( -2.192 -3.459 -2.645) 4.875 4.920 ( 2.192 -3.459 -2.645) 4.875 5.249 ( -0.883 4.676 -2.562) 5.404 5.249 ( 0.883 4.676 -2.562) 5.404 5.361 ( -5.951 -0.514 2.654) 6.536 5.361 ( 5.951 -0.514 2.654) 6.536 5.908 ( -3.440 7.050 -7.264) 10.691 5.908 ( 3.440 7.050 -7.264) 10.691 6.282 ( -0.833 1.034 -4.165) 4.371 6.282 ( 0.833 1.034 -4.165) 4.371 6.428 ( -1.195 5.446 7.693) 9.501 6.428 ( 1.195 5.446 7.693) 9.501 6.664 ( -4.166 -3.587 -0.748) 5.548 6.664 ( 4.166 -3.587 -0.748) 5.548 6.847 ( -5.028 2.497 0.326) 5.623 6.847 ( 5.028 2.497 0.326) 5.623 7.287 ( -4.880 1.222 -2.093) 5.449 7.287 ( 4.880 1.222 -2.093) 5.449 7.476 ( -3.345 -8.775 1.418) 9.498 7.476 ( 3.345 -8.775 1.418) 9.498 7.885 ( -8.425 -6.092 -1.840) 10.558 7.885 ( 8.425 -6.092 -1.840) 10.558 8.216 ( -1.161 -1.470 0.212) 1.885 8.216 ( 1.161 -1.470 0.212) 1.885 8.302 ( -2.807 -0.256 3.141) 4.220 8.302 ( 2.807 -0.256 3.141) 4.220 8.417 ( -0.394 -1.311 4.735) 4.929 8.417 ( 0.394 -1.311 4.735) 4.929 8.490 ( -3.505 0.225 1.498) 3.818 8.490 ( 3.505 0.225 1.498) 3.818 9.015 ( -5.010 -0.100 -5.817) 7.678 9.015 ( 5.010 -0.100 -5.817) 7.678 9.250 ( -5.464 -4.676 0.763) 7.232 9.250 ( 5.464 -4.676 0.763) 7.232 9.423 ( -2.316 1.227 -7.637) 8.075 9.423 ( 2.316 1.227 -7.637) 8.075 9.640 ( -4.421 -6.433 1.730) 7.995 9.640 ( 4.421 -6.433 1.730) 7.995 10.183 ( -1.646 3.839 -1.440) 4.418 10.183 ( 1.646 3.839 -1.440) 4.418 10.439 ( -3.079 -4.463 -3.610) 6.514 10.439 ( 3.079 -4.463 -3.610) 6.514 ======================= Grid point 50 (22/60) ======================= q-point: ( 0.00 0.43 0.12) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.46e-03 1.46e-03 1.46e-03 1.46e-03 1.46e-03 1.46e-03 1.46e-03 1.46e-03 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.98e-04 5.98e-04 5.98e-04 5.98e-04 Number of triplets: 84 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.270 ( 0.000 17.214 5.371) 18.032 1.338 ( 0.000 14.319 11.278) 18.227 1.563 ( 0.000 -1.889 3.016) 3.559 1.564 ( 0.000 -11.935 2.274) 12.150 1.664 ( 0.000 -4.418 4.220) 6.110 1.703 ( 0.000 -3.015 1.727) 3.475 1.840 ( 0.000 5.600 10.052) 11.507 1.925 ( 0.000 4.285 11.302) 12.087 2.055 ( 0.000 3.252 9.029) 9.597 2.148 ( 0.000 2.773 0.041) 2.773 2.162 ( 0.000 -1.698 5.685) 5.933 2.181 ( 0.000 -0.072 -3.687) 3.688 2.369 ( 0.000 2.278 -0.756) 2.400 2.427 ( 0.000 -3.406 -0.833) 3.507 2.488 ( 0.000 -0.523 2.071) 2.136 2.506 ( 0.000 -1.851 1.641) 2.474 2.969 ( 0.000 6.173 -6.974) 9.313 3.108 ( 0.000 -7.268 -4.892) 8.761 3.252 ( 0.000 9.674 -8.045) 12.582 3.255 ( 0.000 7.317 -5.988) 9.455 3.327 ( 0.000 1.845 -3.366) 3.838 3.393 ( 0.000 4.851 -2.073) 5.276 3.437 ( 0.000 6.336 -8.914) 10.937 3.440 ( 0.000 -3.639 -5.300) 6.429 3.524 ( 0.000 -2.222 -5.256) 5.706 3.541 ( 0.000 0.108 -3.679) 3.680 3.562 ( 0.000 -0.323 -2.277) 2.300 3.578 ( 0.000 -6.134 -3.538) 7.081 3.735 ( 0.000 5.999 3.562) 6.977 3.792 ( 0.000 2.033 2.358) 3.113 3.841 ( 0.000 -4.569 4.057) 6.111 3.841 ( 0.000 -5.409 5.203) 7.505 4.040 ( 0.000 5.729 2.341) 6.189 4.046 ( 0.000 -2.279 7.110) 7.466 4.074 ( 0.000 -2.432 1.519) 2.867 4.112 ( 0.000 7.087 4.955) 8.648 4.194 ( 0.000 -4.807 -1.155) 4.944 4.307 ( 0.000 -8.963 2.473) 9.298 4.476 ( 0.000 8.203 0.210) 8.206 4.554 ( 0.000 0.908 2.627) 2.780 4.570 ( 0.000 2.677 -4.651) 5.367 4.645 ( 0.000 -2.982 -3.335) 4.474 4.802 ( 0.000 -2.347 1.313) 2.689 4.812 ( 0.000 -4.609 0.461) 4.633 5.207 ( 0.000 2.948 -0.081) 2.949 5.235 ( 0.000 0.185 -0.169) 0.250 5.450 ( 0.000 3.272 -2.706) 4.246 5.537 ( 0.000 -5.431 -1.696) 5.690 5.882 ( 0.000 11.438 -13.908) 18.007 6.117 ( 0.000 -11.921 -12.888) 17.556 6.206 ( 0.000 8.553 -8.364) 11.963 6.308 ( 0.000 -1.125 -6.124) 6.227 6.444 ( 0.000 3.188 3.039) 4.405 6.502 ( 0.000 -3.031 1.469) 3.368 6.577 ( 0.000 7.871 9.337) 12.212 6.738 ( 0.000 -7.920 1.860) 8.136 6.897 ( 0.000 11.056 2.616) 11.361 7.075 ( 0.000 -4.935 0.441) 4.955 7.193 ( 0.000 0.297 3.796) 3.808 7.228 ( 0.000 0.022 4.949) 4.949 7.356 ( 0.000 -5.733 -1.670) 5.971 7.360 ( 0.000 -6.191 -0.834) 6.247 7.631 ( 0.000 12.193 -0.985) 12.233 7.901 ( 0.000 -14.598 -3.718) 15.064 8.208 ( 0.000 0.281 3.317) 3.329 8.215 ( 0.000 -0.843 1.048) 1.345 8.227 ( 0.000 6.975 -0.200) 6.977 8.333 ( 0.000 -3.154 3.156) 4.462 8.374 ( 0.000 -0.450 6.164) 6.181 8.404 ( 0.000 -2.413 6.979) 7.385 8.460 ( 0.000 4.287 6.465) 7.757 8.609 ( 0.000 -8.948 3.286) 9.532 8.784 ( 0.000 4.676 -0.166) 4.679 8.864 ( 0.000 -4.059 -3.141) 5.132 9.307 ( 0.000 3.162 -6.731) 7.436 9.356 ( 0.000 -0.810 -7.341) 7.385 9.475 ( 0.000 0.296 -4.378) 4.388 9.500 ( 0.000 0.875 0.039) 0.876 9.541 ( 0.000 -5.713 -1.746) 5.974 9.549 ( 0.000 -4.082 -2.259) 4.665 10.152 ( 0.000 6.757 -2.277) 7.131 10.277 ( 0.000 6.906 -3.547) 7.764 10.293 ( 0.000 -7.321 -3.007) 7.915 10.410 ( 0.000 -6.743 -4.339) 8.018 ======================= Grid point 51 (23/60) ======================= q-point: ( 0.25 0.43 0.12) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.46e-03 1.46e-03 1.46e-03 1.46e-03 1.46e-03 1.46e-03 1.46e-03 1.46e-03 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.98e-04 5.98e-04 5.98e-04 5.98e-04 Number of triplets: 112 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.300 ( 3.258 15.335 5.433) 16.592 1.388 ( 4.606 13.549 10.087) 17.508 1.524 ( -3.794 3.909 4.070) 6.800 1.577 ( 0.308 -9.208 3.253) 9.770 1.648 ( -3.937 -2.730 2.496) 5.402 1.660 ( -0.460 -3.051 5.098) 5.959 1.772 ( -4.398 -2.252 8.308) 9.667 1.890 ( -4.170 -5.028 7.731) 10.121 2.049 ( 0.319 6.237 7.615) 9.849 2.122 ( -2.148 3.674 1.534) 4.524 2.147 ( -0.810 -0.994 3.759) 3.972 2.173 ( -1.229 -0.541 -0.240) 1.364 2.409 ( 3.097 3.798 0.347) 4.913 2.468 ( 3.129 -1.901 0.110) 3.662 2.481 ( -0.314 0.449 0.816) 0.983 2.521 ( 0.712 -2.537 1.946) 3.276 3.015 ( 4.191 5.878 -6.692) 9.844 3.132 ( 2.177 -5.447 -4.873) 7.626 3.215 ( -3.310 6.716 -7.692) 10.735 3.255 ( -1.636 2.803 -5.084) 6.032 3.305 ( -0.610 5.755 -6.491) 8.696 3.362 ( -2.072 7.676 -5.108) 9.450 3.449 ( 1.636 -3.695 -6.030) 7.259 3.488 ( 3.437 4.351 -4.104) 6.898 3.529 ( -0.076 -3.322 -4.089) 5.268 3.562 ( 0.900 -0.625 -6.348) 6.441 3.575 ( 1.330 -0.597 -0.718) 1.625 3.595 ( 1.275 0.731 -3.171) 3.495 3.752 ( 1.391 5.320 3.461) 6.497 3.775 ( -0.940 4.474 2.518) 5.219 3.842 ( -0.520 -2.952 5.079) 5.897 3.844 ( 0.102 -3.812 2.987) 4.843 4.003 ( -1.401 2.996 3.321) 4.687 4.039 ( -1.229 -0.849 3.807) 4.090 4.065 ( 0.542 -4.885 3.509) 6.039 4.137 ( -1.550 -4.665 3.695) 6.150 4.205 ( 3.131 1.510 0.154) 3.480 4.309 ( 0.522 -7.150 1.703) 7.368 4.394 ( -5.852 6.694 1.007) 8.948 4.480 ( -5.457 -1.845 2.290) 6.198 4.612 ( 3.448 6.304 -2.470) 7.598 4.703 ( 2.015 0.744 -1.055) 2.393 4.796 ( 0.267 -5.106 -0.631) 5.152 4.822 ( 0.334 -5.258 -0.608) 5.304 5.239 ( 3.288 2.510 0.047) 4.137 5.261 ( 2.471 0.501 -0.467) 2.564 5.404 ( -3.819 2.626 -1.734) 4.949 5.465 ( -5.834 -3.252 -1.056) 6.762 5.961 ( 6.176 9.821 -13.488) 17.791 6.153 ( 0.214 -0.577 -10.393) 10.411 6.175 ( 0.122 0.099 -10.889) 10.890 6.293 ( -1.600 -2.565 -7.388) 7.983 6.465 ( 2.154 3.082 3.891) 5.411 6.518 ( 1.633 -2.240 3.158) 4.202 6.568 ( -0.995 5.578 7.587) 9.469 6.691 ( -4.510 -5.979 3.337) 8.199 6.906 ( 1.316 10.414 2.300) 10.746 7.028 ( -4.054 2.191 0.540) 4.640 7.135 ( -1.307 -5.699 0.829) 5.905 7.217 ( -3.078 -10.367 2.551) 11.111 7.390 ( 6.321 4.808 -0.288) 7.947 7.527 ( 9.705 -7.470 -0.981) 12.286 7.603 ( -2.644 10.820 -0.598) 11.155 7.850 ( -4.890 -12.738 -3.332) 14.045 8.207 ( 0.399 1.219 2.234) 2.576 8.229 ( 1.026 1.008 1.732) 2.251 8.238 ( 0.693 1.989 1.356) 2.505 8.318 ( -1.557 -2.800 3.241) 4.557 8.384 ( 1.031 -0.181 5.767) 5.861 8.414 ( 1.219 -2.241 6.540) 7.020 8.448 ( -1.316 2.985 6.121) 6.936 8.544 ( -4.651 -5.199 4.276) 8.181 8.884 ( 8.365 1.944 -1.248) 8.678 8.925 ( 6.007 -2.808 -3.392) 7.448 9.242 ( -6.033 1.650 -5.940) 8.626 9.306 ( -6.694 -4.371 -4.620) 9.234 9.464 ( -2.071 1.401 -4.063) 4.771 9.480 ( -0.322 1.728 -3.223) 3.671 9.496 ( 0.562 -1.576 -1.094) 1.999 9.572 ( -0.998 -6.110 -0.136) 6.193 10.199 ( 3.945 5.450 -3.142) 7.425 10.276 ( 0.346 4.497 -4.072) 6.077 10.317 ( 1.537 -4.373 -3.250) 5.661 10.396 ( -1.482 -5.646 -4.420) 7.322 ======================= Grid point 52 (24/60) ======================= q-point: (-0.50 0.43 0.12) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.46e-03 1.46e-03 1.46e-03 1.46e-03 1.46e-03 1.46e-03 1.46e-03 1.46e-03 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.98e-04 5.98e-04 5.98e-04 5.98e-04 Number of triplets: 84 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.397 ( -5.879 10.987 4.890) 13.387 1.397 ( 5.879 10.987 4.890) 13.387 1.522 ( -6.274 10.148 8.401) 14.592 1.522 ( 6.274 10.148 8.401) 14.592 1.619 ( -2.759 -6.937 4.084) 8.510 1.619 ( 2.759 -6.937 4.084) 8.510 1.788 ( -4.868 -11.816 4.784) 13.645 1.788 ( 4.868 -11.816 4.784) 13.645 2.077 ( -2.160 5.866 4.658) 7.796 2.077 ( 2.160 5.866 4.658) 7.796 2.146 ( -0.945 -1.127 2.534) 2.930 2.146 ( 0.945 -1.127 2.534) 2.930 2.462 ( -1.854 3.288 0.672) 3.834 2.462 ( 1.854 3.288 0.672) 3.834 2.518 ( -1.335 -2.255 1.167) 2.868 2.518 ( 1.335 -2.255 1.167) 2.868 3.116 ( -5.440 5.800 -7.144) 10.689 3.116 ( 5.440 5.800 -7.144) 10.689 3.194 ( -3.322 -2.610 -4.974) 6.526 3.194 ( 3.322 -2.610 -4.974) 6.526 3.324 ( -1.740 8.608 -6.430) 10.885 3.324 ( 1.740 8.608 -6.430) 10.885 3.496 ( -2.655 -6.239 -5.343) 8.632 3.496 ( 2.655 -6.239 -5.343) 8.632 3.557 ( -2.498 4.582 -3.531) 6.301 3.557 ( 2.498 4.582 -3.531) 6.301 3.598 ( -0.516 2.637 -2.913) 3.963 3.598 ( 0.516 2.637 -2.913) 3.963 3.768 ( -0.065 5.054 2.838) 5.797 3.768 ( 0.065 5.054 2.838) 5.797 3.839 ( -0.513 -2.176 3.970) 4.556 3.839 ( 0.513 -2.176 3.970) 4.556 4.006 ( -1.627 -0.340 2.218) 2.772 4.006 ( 1.627 -0.340 2.218) 2.772 4.092 ( -1.782 -8.080 3.257) 8.892 4.092 ( 1.782 -8.080 3.257) 8.892 4.283 ( -4.336 4.360 1.588) 6.350 4.283 ( 4.336 4.360 1.588) 6.350 4.368 ( -4.938 -3.953 3.001) 7.001 4.368 ( 4.938 -3.953 3.001) 7.001 4.683 ( -3.133 5.658 -0.721) 6.508 4.683 ( 3.133 5.658 -0.721) 6.508 4.816 ( -0.985 -6.878 -1.899) 7.203 4.816 ( 0.985 -6.878 -1.899) 7.203 5.314 ( -1.930 2.432 -0.901) 3.233 5.314 ( 1.930 2.432 -0.901) 3.233 5.350 ( -3.703 -1.079 0.073) 3.857 5.350 ( 3.703 -1.079 0.073) 3.857 6.077 ( -5.118 9.662 -11.538) 15.896 6.077 ( 5.118 9.662 -11.538) 15.896 6.243 ( -3.410 -5.909 -9.976) 12.085 6.243 ( 3.410 -5.909 -9.976) 12.085 6.518 ( -2.545 3.951 6.189) 7.771 6.518 ( 2.545 3.951 6.189) 7.771 6.592 ( -4.459 -3.694 3.513) 6.773 6.592 ( 4.459 -3.694 3.513) 6.773 6.952 ( -3.213 8.461 1.908) 9.250 6.952 ( 3.213 8.461 1.908) 9.250 7.154 ( -2.698 -11.274 -0.477) 11.602 7.154 ( 2.698 -11.274 -0.477) 11.602 7.515 ( -5.565 9.067 -0.103) 10.639 7.515 ( 5.565 9.067 -0.103) 10.639 7.717 ( -8.353 -10.465 -2.265) 13.580 7.717 ( 8.353 -10.465 -2.265) 13.580 8.223 ( -1.014 2.174 1.910) 3.067 8.223 ( 1.014 2.174 1.910) 3.067 8.275 ( -2.444 -2.380 2.872) 4.459 8.275 ( 2.444 -2.380 2.872) 4.459 8.413 ( -1.765 1.294 5.830) 6.227 8.413 ( 1.765 1.294 5.830) 6.227 8.461 ( -3.397 -2.900 5.564) 7.135 8.461 ( 3.397 -2.900 5.564) 7.135 9.045 ( -2.286 3.268 -4.931) 6.342 9.045 ( 2.286 3.268 -4.931) 6.342 9.138 ( -4.079 -5.880 -1.781) 7.375 9.138 ( 4.079 -5.880 -1.781) 7.375 9.462 ( -0.906 2.741 -3.705) 4.697 9.462 ( 0.906 2.741 -3.705) 4.697 9.532 ( -2.417 -4.511 -0.619) 5.155 9.532 ( 2.417 -4.511 -0.619) 5.155 10.267 ( -2.047 4.511 -3.766) 6.223 10.267 ( 2.047 4.511 -3.766) 6.223 10.354 ( -2.365 -4.346 -4.322) 6.569 10.354 ( 2.365 -4.346 -4.322) 6.569 ======================= Grid point 70 (25/60) ======================= q-point: ( 0.00 0.00 0.25) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.46e-03 1.46e-03 1.46e-03 1.46e-03 1.46e-03 1.46e-03 1.46e-03 1.46e-03 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.98e-04 5.98e-04 5.98e-04 5.98e-04 Number of triplets: 60 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.828 ( 0.000 0.000 18.509) 18.509 0.851 ( 0.000 0.000 19.603) 19.603 1.370 ( 0.000 0.000 9.289) 9.289 1.733 ( 0.000 0.000 -2.925) 2.925 1.752 ( 0.000 0.000 -0.866) 0.866 1.782 ( 0.000 0.000 -0.132) 0.132 1.796 ( 0.000 0.000 5.079) 5.079 1.897 ( 0.000 0.000 19.003) 19.003 1.948 ( 0.000 0.000 20.617) 20.617 2.191 ( 0.000 0.000 -3.111) 3.111 2.240 ( 0.000 0.000 18.199) 18.199 2.276 ( 0.000 0.000 -6.161) 6.161 2.378 ( 0.000 0.000 0.643) 0.643 2.383 ( 0.000 0.000 2.001) 2.001 2.507 ( 0.000 0.000 0.133) 0.133 2.525 ( 0.000 0.000 -6.818) 6.818 2.730 ( 0.000 0.000 0.737) 0.737 2.756 ( 0.000 0.000 -9.121) 9.121 2.890 ( 0.000 0.000 -8.871) 8.871 2.908 ( 0.000 0.000 -6.170) 6.170 3.207 ( 0.000 0.000 -2.708) 2.708 3.241 ( 0.000 0.000 -0.738) 0.738 3.245 ( 0.000 0.000 -0.617) 0.617 3.374 ( 0.000 0.000 0.691) 0.691 3.430 ( 0.000 0.000 2.298) 2.298 3.481 ( 0.000 0.000 -1.970) 1.970 3.549 ( 0.000 0.000 -5.721) 5.721 3.564 ( 0.000 0.000 3.666) 3.666 3.640 ( 0.000 0.000 -1.619) 1.619 3.751 ( 0.000 0.000 -0.392) 0.392 3.766 ( 0.000 0.000 -0.508) 0.508 3.805 ( 0.000 0.000 -5.895) 5.895 4.071 ( 0.000 0.000 -3.881) 3.881 4.149 ( 0.000 0.000 2.333) 2.333 4.160 ( 0.000 0.000 0.601) 0.601 4.169 ( 0.000 0.000 1.167) 1.167 4.259 ( 0.000 0.000 1.806) 1.806 4.297 ( 0.000 0.000 -5.274) 5.274 4.342 ( 0.000 0.000 1.129) 1.129 4.589 ( 0.000 0.000 6.766) 6.766 4.676 ( 0.000 0.000 0.812) 0.812 4.684 ( 0.000 0.000 5.192) 5.192 4.903 ( 0.000 0.000 -1.099) 1.099 4.991 ( 0.000 0.000 -7.913) 7.913 5.050 ( 0.000 0.000 2.000) 2.000 5.095 ( 0.000 0.000 0.928) 0.928 5.362 ( 0.000 0.000 9.002) 9.002 5.742 ( 0.000 0.000 -1.372) 1.372 5.754 ( 0.000 0.000 10.800) 10.800 5.799 ( 0.000 0.000 -0.742) 0.742 6.160 ( 0.000 0.000 -0.080) 0.080 6.334 ( 0.000 0.000 -10.288) 10.288 6.366 ( 0.000 0.000 3.985) 3.985 6.407 ( 0.000 0.000 9.135) 9.135 6.504 ( 0.000 0.000 -1.695) 1.695 6.609 ( 0.000 0.000 1.006) 1.006 6.777 ( 0.000 0.000 -7.047) 7.047 7.091 ( 0.000 0.000 -3.923) 3.923 7.255 ( 0.000 0.000 -1.507) 1.507 7.310 ( 0.000 0.000 -4.004) 4.004 7.387 ( 0.000 0.000 -1.736) 1.736 7.888 ( 0.000 0.000 2.211) 2.211 7.933 ( 0.000 0.000 1.943) 1.943 8.034 ( 0.000 0.000 1.680) 1.680 8.035 ( 0.000 0.000 -18.113) 18.113 8.232 ( 0.000 0.000 2.091) 2.091 8.284 ( 0.000 0.000 0.241) 0.241 8.322 ( 0.000 0.000 1.325) 1.325 8.430 ( 0.000 0.000 7.486) 7.486 8.557 ( 0.000 0.000 4.666) 4.666 8.560 ( 0.000 0.000 4.635) 4.635 8.589 ( 0.000 0.000 2.051) 2.051 8.594 ( 0.000 0.000 -6.237) 6.237 8.872 ( 0.000 0.000 -9.310) 9.310 8.880 ( 0.000 0.000 -14.960) 14.960 9.218 ( 0.000 0.000 -7.230) 7.230 9.285 ( 0.000 0.000 -1.653) 1.653 9.500 ( 0.000 0.000 -2.099) 2.099 9.740 ( 0.000 0.000 -4.813) 4.813 9.898 ( 0.000 0.000 -2.706) 2.706 10.150 ( 0.000 0.000 4.018) 4.018 10.224 ( 0.000 0.000 10.147) 10.147 10.413 ( 0.000 0.000 -1.534) 1.534 10.934 ( 0.000 0.000 -8.858) 8.858 ======================= Grid point 71 (26/60) ======================= q-point: ( 0.25 0.00 0.25) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.46e-03 1.46e-03 1.46e-03 1.46e-03 1.46e-03 1.46e-03 1.46e-03 1.46e-03 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.98e-04 5.98e-04 5.98e-04 5.98e-04 Number of triplets: 64 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.913 ( 7.928 0.000 16.389) 18.206 1.039 ( 16.151 0.000 15.392) 22.311 1.290 ( -7.490 0.000 10.132) 12.599 1.630 ( -9.827 0.000 8.758) 13.163 1.747 ( 1.254 0.000 -2.553) 2.844 1.786 ( 0.038 0.000 -0.683) 0.684 1.852 ( 3.772 0.000 -2.095) 4.315 1.936 ( 1.216 0.000 -0.621) 1.365 1.974 ( 4.048 0.000 35.750) 35.978 2.204 ( -3.670 0.000 19.935) 20.270 2.205 ( 1.728 0.000 -2.889) 3.367 2.287 ( 0.094 0.000 -5.638) 5.639 2.383 ( 0.607 0.000 2.294) 2.373 2.401 ( 0.871 0.000 3.048) 3.170 2.494 ( -0.106 0.000 -1.712) 1.715 2.535 ( 0.069 0.000 -5.510) 5.510 2.715 ( -2.012 0.000 -10.515) 10.706 2.741 ( 1.394 0.000 -0.365) 1.441 2.855 ( -3.958 0.000 -9.870) 10.634 2.867 ( -3.466 0.000 -5.210) 6.257 3.240 ( 0.194 0.000 -0.476) 0.514 3.256 ( 0.842 0.000 -0.127) 0.852 3.265 ( 5.224 0.000 -2.577) 5.825 3.388 ( 1.188 0.000 0.784) 1.423 3.423 ( -4.593 0.000 0.411) 4.611 3.432 ( 0.067 0.000 2.395) 2.395 3.449 ( -7.593 0.000 3.510) 8.365 3.522 ( -3.144 0.000 -3.832) 4.957 3.675 ( 3.652 0.000 -2.601) 4.484 3.692 ( -3.146 0.000 -1.239) 3.382 3.741 ( -2.943 0.000 -1.944) 3.527 3.825 ( -0.820 0.000 -6.869) 6.918 4.085 ( 1.111 0.000 -3.901) 4.056 4.108 ( -0.563 0.000 -1.410) 1.518 4.200 ( 4.172 0.000 1.977) 4.617 4.227 ( -0.483 0.000 -0.907) 1.028 4.274 ( 0.662 0.000 -0.715) 0.975 4.329 ( -1.422 0.000 1.200) 1.860 4.387 ( 10.018 0.000 3.529) 10.621 4.637 ( 2.612 0.000 4.712) 5.388 4.678 ( 0.727 0.000 2.966) 3.053 4.703 ( 0.840 0.000 4.096) 4.181 4.879 ( -1.529 0.000 -3.228) 3.571 4.964 ( -2.657 0.000 -7.526) 7.982 5.029 ( -0.587 0.000 1.378) 1.498 5.092 ( -1.251 0.000 0.653) 1.411 5.420 ( 5.423 0.000 9.146) 10.633 5.693 ( -5.716 0.000 10.142) 11.642 5.733 ( -0.560 0.000 -1.735) 1.823 5.780 ( -1.928 0.000 -2.172) 2.905 6.173 ( 1.247 0.000 -0.475) 1.334 6.273 ( -3.951 0.000 -5.739) 6.968 6.377 ( 0.983 0.000 4.592) 4.696 6.402 ( -0.266 0.000 6.239) 6.245 6.585 ( 5.777 0.000 -4.987) 7.632 6.649 ( 3.451 0.000 2.380) 4.192 6.755 ( -2.189 0.000 -6.965) 7.301 6.923 ( -10.949 0.000 -2.353) 11.199 7.210 ( -0.560 0.000 -1.760) 1.847 7.331 ( -0.076 0.000 -1.263) 1.266 7.608 ( 14.854 0.000 -5.507) 15.842 7.895 ( 0.664 0.000 2.218) 2.315 7.927 ( -0.595 0.000 2.036) 2.122 8.004 ( -2.984 0.000 -6.353) 7.019 8.103 ( 4.985 0.000 -7.438) 8.954 8.249 ( 1.768 0.000 1.926) 2.615 8.263 ( -2.670 0.000 1.888) 3.270 8.297 ( -0.083 0.000 1.509) 1.512 8.411 ( -6.771 0.000 1.029) 6.849 8.422 ( -2.519 0.000 4.615) 5.257 8.556 ( -0.277 0.000 4.941) 4.949 8.569 ( -1.012 0.000 3.258) 3.411 8.786 ( 11.082 0.000 -3.239) 11.546 8.919 ( 5.367 0.000 -13.258) 14.303 8.956 ( 5.219 0.000 -14.564) 15.471 9.159 ( -5.818 0.000 -6.652) 8.837 9.255 ( -1.992 0.000 -3.720) 4.220 9.435 ( -7.757 0.000 -5.777) 9.672 9.752 ( 5.780 0.000 1.676) 6.018 10.040 ( 7.994 0.000 -0.364) 8.002 10.109 ( -3.751 0.000 4.989) 6.242 10.212 ( 0.013 0.000 7.230) 7.230 10.418 ( 1.223 0.000 -2.114) 2.442 10.787 ( -12.873 0.000 -6.035) 14.218 ======================= Grid point 72 (27/60) ======================= q-point: (-0.50 0.00 0.25) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.46e-03 1.46e-03 1.46e-03 1.46e-03 1.46e-03 1.46e-03 1.46e-03 1.46e-03 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.98e-04 5.98e-04 5.98e-04 5.98e-04 Number of triplets: 52 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.105 ( -10.395 0.000 12.710) 16.420 1.105 ( 10.395 0.000 12.710) 16.420 1.375 ( -15.777 0.000 11.619) 19.594 1.375 ( 15.777 0.000 11.619) 19.594 1.774 ( -1.198 0.000 -1.714) 2.091 1.774 ( 1.198 0.000 -1.714) 2.091 1.920 ( -2.456 0.000 -2.693) 3.645 1.920 ( 2.456 0.000 -2.693) 3.645 2.094 ( -6.822 0.000 28.785) 29.582 2.094 ( 6.822 0.000 28.785) 29.582 2.256 ( -2.855 0.000 -3.555) 4.560 2.256 ( 2.855 0.000 -3.555) 4.560 2.398 ( -0.826 0.000 2.989) 3.101 2.398 ( 0.826 0.000 2.989) 3.101 2.516 ( -1.728 0.000 -4.107) 4.456 2.516 ( 1.728 0.000 -4.107) 4.456 2.748 ( -5.165 0.000 -11.278) 12.405 2.748 ( 5.165 0.000 -11.278) 12.405 2.793 ( -3.596 0.000 -3.027) 4.701 2.793 ( 3.596 0.000 -3.027) 4.701 3.259 ( -1.133 0.000 -0.260) 1.162 3.259 ( 1.133 0.000 -0.260) 1.162 3.363 ( -0.293 0.000 3.102) 3.116 3.363 ( 0.293 0.000 3.102) 3.116 3.378 ( -4.368 0.000 -2.070) 4.833 3.378 ( 4.368 0.000 -2.070) 4.833 3.443 ( -2.296 0.000 2.090) 3.105 3.443 ( 2.296 0.000 2.090) 3.105 3.682 ( -1.981 0.000 -3.216) 3.777 3.682 ( 1.981 0.000 -3.216) 3.777 3.762 ( -4.601 0.000 -5.225) 6.962 3.762 ( 4.601 0.000 -5.225) 6.962 4.103 ( -0.520 0.000 -3.153) 3.196 4.103 ( 0.520 0.000 -3.153) 3.196 4.248 ( -2.002 0.000 -0.626) 2.097 4.248 ( 2.002 0.000 -0.626) 2.097 4.281 ( -3.477 0.000 1.438) 3.763 4.281 ( 3.477 0.000 1.438) 3.763 4.587 ( -7.933 0.000 4.968) 9.360 4.587 ( 7.933 0.000 4.968) 9.360 4.700 ( -1.045 0.000 4.090) 4.222 4.700 ( 1.045 0.000 4.090) 4.222 4.898 ( -3.311 0.000 -6.760) 7.527 4.898 ( 3.311 0.000 -6.760) 7.527 5.050 ( -2.344 0.000 0.587) 2.417 5.050 ( 2.344 0.000 0.587) 2.417 5.555 ( -7.556 0.000 9.394) 12.056 5.555 ( 7.556 0.000 9.394) 12.056 5.739 ( -1.474 0.000 -2.575) 2.967 5.739 ( 1.474 0.000 -2.575) 2.967 6.209 ( -2.468 0.000 -2.122) 3.255 6.209 ( 2.468 0.000 -2.122) 3.255 6.395 ( -0.627 0.000 4.814) 4.855 6.395 ( 0.627 0.000 4.814) 4.855 6.689 ( -4.420 0.000 -6.538) 7.892 6.689 ( 4.420 0.000 -6.538) 7.892 6.744 ( -6.660 0.000 0.636) 6.691 6.744 ( 6.660 0.000 0.636) 6.691 7.269 ( -4.779 0.000 -1.052) 4.894 7.269 ( 4.779 0.000 -1.052) 4.894 7.872 ( -10.489 0.000 -6.873) 12.541 7.872 ( 10.489 0.000 -6.873) 12.541 7.911 ( -0.900 0.000 2.178) 2.356 7.911 ( 0.900 0.000 2.178) 2.356 8.199 ( -3.966 0.000 -1.904) 4.399 8.199 ( 3.966 0.000 -1.904) 4.399 8.305 ( -3.987 0.000 1.528) 4.270 8.305 ( 3.987 0.000 1.528) 4.270 8.340 ( -4.278 0.000 2.805) 5.115 8.340 ( 4.278 0.000 2.805) 5.115 8.557 ( -0.355 0.000 5.019) 5.032 8.557 ( 0.355 0.000 5.019) 5.032 8.999 ( -9.894 0.000 -5.108) 11.135 8.999 ( 9.894 0.000 -5.108) 11.135 9.014 ( -1.551 0.000 -15.924) 15.999 9.014 ( 1.551 0.000 -15.924) 15.999 9.273 ( -5.741 0.000 -5.535) 7.975 9.273 ( 5.741 0.000 -5.535) 7.975 9.926 ( -9.952 0.000 5.761) 11.499 9.926 ( 9.952 0.000 5.761) 11.499 10.200 ( -2.960 0.000 3.532) 4.608 10.200 ( 2.960 0.000 3.532) 4.608 10.525 ( -10.867 0.000 -3.987) 11.576 10.525 ( 10.867 0.000 -3.987) 11.576 ======================= Grid point 75 (28/60) ======================= q-point: ( 0.00 0.14 0.25) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.46e-03 1.46e-03 1.46e-03 1.46e-03 1.46e-03 1.46e-03 1.46e-03 1.46e-03 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.98e-04 5.98e-04 5.98e-04 5.98e-04 Number of triplets: 87 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.938 ( 0.000 8.499 17.488) 19.444 1.045 ( 0.000 18.113 14.583) 23.254 1.445 ( 0.000 6.760 8.798) 11.095 1.729 ( 0.000 -0.667 2.002) 2.110 1.760 ( 0.000 1.865 0.148) 1.871 1.786 ( 0.000 -0.667 -1.187) 1.361 1.843 ( 0.000 4.700 2.119) 5.156 1.958 ( 0.000 4.705 33.076) 33.409 1.977 ( 0.000 3.973 1.479) 4.239 2.236 ( 0.000 -0.287 16.929) 16.932 2.241 ( 0.000 3.979 -1.680) 4.319 2.294 ( 0.000 -3.715 1.391) 3.967 2.362 ( 0.000 6.038 -3.987) 7.236 2.374 ( 0.000 -0.756 4.059) 4.129 2.560 ( 0.000 4.675 0.459) 4.698 2.585 ( 0.000 2.313 -4.653) 5.196 2.703 ( 0.000 -0.459 -3.177) 3.210 2.755 ( 0.000 -0.823 -8.711) 8.749 2.819 ( 0.000 -5.261 -5.755) 7.797 2.943 ( 0.000 4.810 -8.476) 9.746 3.203 ( 0.000 0.226 -2.713) 2.722 3.286 ( 0.000 2.206 -3.473) 4.114 3.297 ( 0.000 3.226 -3.088) 4.466 3.362 ( 0.000 -1.169 -0.230) 1.191 3.392 ( 0.000 -2.609 1.175) 2.861 3.524 ( 0.000 3.674 0.381) 3.693 3.538 ( 0.000 -1.435 -5.546) 5.729 3.625 ( 0.000 2.201 1.027) 2.429 3.643 ( 0.000 4.366 -1.198) 4.527 3.661 ( 0.000 -4.634 -2.091) 5.084 3.821 ( 0.000 4.850 0.126) 4.852 3.908 ( 0.000 5.492 -1.988) 5.841 4.038 ( 0.000 -0.895 -2.944) 3.077 4.094 ( 0.000 -3.279 2.973) 4.426 4.124 ( 0.000 -3.396 0.131) 3.398 4.226 ( 0.000 -2.012 1.870) 2.747 4.239 ( 0.000 4.884 -0.850) 4.957 4.262 ( 0.000 -2.193 -3.047) 3.754 4.455 ( 0.000 8.143 1.858) 8.352 4.526 ( 0.000 -5.824 8.028) 9.918 4.675 ( 0.000 -1.067 -0.992) 1.457 4.681 ( 0.000 -0.581 3.123) 3.177 4.889 ( 0.000 -1.282 -0.398) 1.343 4.955 ( 0.000 -3.611 -7.174) 8.031 5.079 ( 0.000 2.756 1.861) 3.325 5.142 ( 0.000 3.950 -0.064) 3.951 5.325 ( 0.000 -2.754 5.944) 6.551 5.709 ( 0.000 -3.244 -1.249) 3.476 5.715 ( 0.000 -3.046 6.305) 7.002 5.842 ( 0.000 3.523 0.207) 3.529 6.169 ( 0.000 0.722 -1.946) 2.076 6.271 ( 0.000 -6.319 -11.015) 12.699 6.393 ( 0.000 2.234 4.335) 4.877 6.498 ( 0.000 7.015 7.801) 10.491 6.551 ( 0.000 5.999 -0.156) 6.001 6.601 ( 0.000 -0.796 1.239) 1.473 6.774 ( 0.000 -0.314 -6.672) 6.679 7.087 ( 0.000 -0.117 -2.835) 2.837 7.272 ( 0.000 1.156 -2.748) 2.981 7.292 ( 0.000 -1.769 -3.689) 4.091 7.349 ( 0.000 -2.141 0.361) 2.171 7.708 ( 0.000 -13.148 -5.340) 14.191 7.831 ( 0.000 -6.004 5.629) 8.230 8.050 ( 0.000 1.822 1.485) 2.351 8.193 ( 0.000 2.915 -4.795) 5.611 8.239 ( 0.000 -4.372 -2.853) 5.220 8.254 ( 0.000 2.440 1.952) 3.125 8.360 ( 0.000 7.705 -2.193) 8.011 8.442 ( 0.000 2.635 3.732) 4.569 8.508 ( 0.000 -2.204 2.898) 3.641 8.559 ( 0.000 -0.113 5.296) 5.297 8.640 ( 0.000 -1.445 -0.766) 1.635 8.660 ( 0.000 4.402 3.466) 5.603 8.832 ( 0.000 -1.333 -11.631) 11.707 8.952 ( 0.000 7.672 -10.498) 13.003 9.149 ( 0.000 -2.625 -7.830) 8.258 9.416 ( 0.000 7.070 -2.431) 7.476 9.488 ( 0.000 -1.156 -1.993) 2.304 9.676 ( 0.000 -6.455 -5.632) 8.567 9.848 ( 0.000 -5.069 -2.969) 5.875 10.110 ( 0.000 -4.175 4.724) 6.305 10.181 ( 0.000 -2.848 7.019) 7.575 10.396 ( 0.000 -1.810 -2.201) 2.850 10.775 ( 0.000 -13.979 -6.474) 15.406 ======================= Grid point 76 (29/60) ======================= q-point: ( 0.25 0.14 0.25) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.46e-03 1.46e-03 1.46e-03 1.46e-03 1.46e-03 1.46e-03 1.46e-03 1.46e-03 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.98e-04 5.98e-04 5.98e-04 5.98e-04 Number of triplets: 112 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.017 ( 7.413 8.372 15.364) 19.003 1.173 ( 11.243 12.927 13.016) 21.516 1.374 ( -6.504 7.559 9.698) 13.910 1.633 ( -7.760 1.197 8.310) 11.433 1.789 ( 1.369 1.877 -1.982) 3.054 1.810 ( 1.582 0.479 -1.526) 2.250 1.864 ( 1.991 2.792 -0.349) 3.447 1.962 ( -1.547 2.554 -0.378) 3.010 2.004 ( 4.279 3.898 31.288) 31.819 2.193 ( -3.212 -0.407 15.533) 15.867 2.266 ( 1.975 4.512 0.724) 4.978 2.309 ( 1.415 -3.746 1.844) 4.408 2.348 ( -0.964 1.704 -0.695) 2.078 2.392 ( -0.485 2.329 3.363) 4.119 2.535 ( 0.159 2.689 -1.438) 3.053 2.604 ( 0.167 4.013 -3.680) 5.447 2.672 ( -1.958 -1.098 -5.469) 5.912 2.755 ( -4.522 -5.163 -4.978) 8.479 2.789 ( 2.870 3.438 -8.688) 9.774 2.940 ( -1.541 4.461 -9.160) 10.305 3.219 ( 1.250 -1.141 -1.887) 2.535 3.288 ( -0.136 0.627 -2.947) 3.016 3.322 ( 2.054 2.836 -3.197) 4.742 3.345 ( -0.424 -0.688 -0.858) 1.179 3.402 ( -0.581 -0.222 2.714) 2.785 3.478 ( -1.935 3.069 1.540) 3.941 3.524 ( -2.607 -0.029 -3.371) 4.262 3.544 ( -5.302 6.653 1.500) 8.639 3.626 ( 0.068 -2.032 -3.503) 4.050 3.677 ( 0.770 -0.644 -0.214) 1.026 3.798 ( -1.680 4.781 -0.847) 5.137 3.880 ( -2.594 3.605 -3.616) 5.727 4.046 ( 0.647 -1.920 -2.458) 3.185 4.070 ( -0.428 -2.093 -2.093) 2.991 4.171 ( 0.305 -4.068 -0.293) 4.090 4.215 ( 0.824 -1.636 1.323) 2.260 4.276 ( 2.249 1.681 0.719) 2.898 4.356 ( 7.391 1.005 1.790) 7.671 4.445 ( 0.250 6.145 2.878) 6.791 4.563 ( 2.358 -6.136 6.492) 9.239 4.676 ( 0.295 -2.359 1.056) 2.601 4.707 ( 1.344 0.397 1.519) 2.067 4.861 ( -1.850 -1.631 -2.646) 3.617 4.933 ( -2.237 -2.839 -6.681) 7.596 5.079 ( 0.424 4.365 0.780) 4.454 5.133 ( -1.074 3.875 -0.006) 4.021 5.378 ( 5.090 -3.456 6.431) 8.900 5.642 ( -5.521 -4.309 5.762) 9.069 5.734 ( 0.722 -0.966 -1.736) 2.114 5.805 ( -3.101 2.678 -1.086) 4.239 6.178 ( 0.838 0.374 -2.148) 2.336 6.239 ( -2.280 -3.581 -6.940) 8.136 6.420 ( 1.930 3.410 4.568) 6.018 6.478 ( -1.298 6.416 5.368) 8.465 6.586 ( 3.489 0.754 -3.848) 5.248 6.648 ( 3.189 0.489 3.137) 4.500 6.759 ( -1.380 0.404 -6.163) 6.329 6.941 ( -9.829 1.807 -1.695) 10.136 7.207 ( -0.884 -0.249 -2.089) 2.282 7.324 ( -0.416 -0.571 -1.652) 1.797 7.518 ( 10.526 -6.863 -2.780) 12.869 7.713 ( -0.128 -12.408 -3.073) 12.783 7.867 ( 3.636 -4.347 3.754) 6.797 8.039 ( -1.704 0.029 1.414) 2.215 8.222 ( 1.753 2.608 -4.898) 5.819 8.231 ( 0.134 -3.511 -0.960) 3.642 8.280 ( 2.390 1.933 1.132) 3.276 8.329 ( -2.109 8.968 -1.396) 9.318 8.403 ( -3.092 2.830 3.009) 5.160 8.480 ( -3.809 0.722 2.397) 4.558 8.555 ( -0.411 0.456 6.079) 6.110 8.562 ( -1.533 -0.606 3.295) 3.685 8.818 ( 9.565 0.200 -0.716) 9.594 8.871 ( 3.781 -1.731 -10.654) 11.437 9.003 ( 3.730 5.186 -13.182) 14.648 9.136 ( -0.988 0.000 -8.884) 8.939 9.350 ( -4.625 5.035 -3.823) 7.833 9.419 ( -8.772 -1.227 -6.065) 10.735 9.694 ( 6.241 -5.814 1.528) 8.665 9.963 ( 3.622 -8.241 1.034) 9.060 10.082 ( 0.410 -1.825 2.973) 3.512 10.189 ( 0.845 -1.762 4.999) 5.367 10.395 ( 0.356 -2.239 -2.690) 3.518 10.662 ( -10.065 -11.092 -5.274) 15.879 ======================= Grid point 77 (30/60) ======================= q-point: (-0.50 0.14 0.25) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.46e-03 1.46e-03 1.46e-03 1.46e-03 1.46e-03 1.46e-03 1.46e-03 1.46e-03 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.98e-04 5.98e-04 5.98e-04 5.98e-04 Number of triplets: 85 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.195 ( -9.520 7.831 11.931) 17.156 1.195 ( 9.520 7.831 11.931) 17.156 1.432 ( -12.086 5.814 11.343) 17.565 1.432 ( 12.086 5.814 11.343) 17.565 1.815 ( -0.948 2.177 -1.489) 2.803 1.815 ( 0.948 2.177 -1.489) 2.803 1.917 ( -2.874 0.665 -2.121) 3.634 1.917 ( 2.874 0.665 -2.121) 3.634 2.106 ( -5.371 1.539 24.376) 25.008 2.106 ( 5.371 1.539 24.376) 25.008 2.317 ( -2.348 2.887 -1.820) 4.143 2.317 ( 2.348 2.887 -1.820) 4.143 2.347 ( -2.542 -1.010 4.247) 5.051 2.347 ( 2.542 -1.010 4.247) 5.051 2.578 ( -2.657 3.742 -2.492) 5.222 2.578 ( 2.657 3.742 -2.492) 5.222 2.671 ( -2.540 -2.814 -6.277) 7.333 2.671 ( 2.540 -2.814 -6.277) 7.333 2.872 ( -4.628 4.908 -9.043) 11.282 2.872 ( 4.628 4.908 -9.043) 11.282 3.254 ( -2.469 -2.371 -2.115) 4.024 3.254 ( 2.469 -2.371 -2.115) 4.024 3.349 ( -1.812 2.216 0.161) 2.866 3.349 ( 1.812 2.216 0.161) 2.866 3.424 ( -4.811 2.068 -0.403) 5.253 3.424 ( 4.811 2.068 -0.403) 5.253 3.487 ( -0.943 3.790 1.621) 4.229 3.487 ( 0.943 3.790 1.621) 4.229 3.659 ( -2.573 -0.471 -2.909) 3.912 3.659 ( 2.573 -0.471 -2.909) 3.912 3.813 ( -3.326 3.742 -2.564) 5.625 3.813 ( 3.326 3.742 -2.564) 5.625 4.061 ( -0.694 -2.189 -2.725) 3.563 4.061 ( 0.694 -2.189 -2.725) 3.563 4.193 ( -2.005 -4.308 0.485) 4.777 4.193 ( 2.005 -4.308 0.485) 4.777 4.352 ( -4.022 4.926 1.235) 6.478 4.352 ( 4.022 4.926 1.235) 6.478 4.554 ( -4.898 -3.039 5.565) 8.012 4.554 ( 4.898 -3.039 5.565) 8.012 4.690 ( -1.626 -1.746 1.937) 3.073 4.690 ( 1.626 -1.746 1.937) 3.073 4.875 ( -2.988 -1.907 -5.986) 6.957 4.875 ( 2.988 -1.907 -5.986) 6.957 5.103 ( -1.711 4.845 -0.049) 5.139 5.103 ( 1.711 4.845 -0.049) 5.139 5.508 ( -7.355 -4.155 6.580) 10.708 5.508 ( 7.355 -4.155 6.580) 10.708 5.753 ( -1.655 1.077 -2.636) 3.294 5.753 ( 1.655 1.077 -2.636) 3.294 6.201 ( -1.498 -0.956 -3.483) 3.910 6.201 ( 1.498 -0.956 -3.483) 3.910 6.453 ( -1.382 5.210 4.809) 7.224 6.453 ( 1.382 5.210 4.809) 7.224 6.660 ( -2.944 -2.001 -4.384) 5.648 6.660 ( 2.944 -2.001 -4.384) 5.648 6.781 ( -5.349 3.086 -0.273) 6.181 6.781 ( 5.349 3.086 -0.273) 6.181 7.260 ( -4.564 -0.869 -1.724) 4.955 7.260 ( 4.564 -0.869 -1.724) 4.955 7.674 ( -4.531 -11.083 -2.165) 12.168 7.674 ( 4.531 -11.083 -2.165) 12.168 7.965 ( -5.408 -1.963 1.260) 5.889 7.965 ( 5.408 -1.963 1.260) 5.889 8.237 ( -0.826 -0.170 -1.165) 1.438 8.237 ( 0.826 -0.170 -1.165) 1.438 8.318 ( -0.963 5.403 -1.554) 5.704 8.318 ( 0.963 5.403 -1.554) 5.704 8.389 ( -3.746 3.075 3.160) 5.785 8.389 ( 3.746 3.075 3.160) 5.785 8.551 ( -0.198 -0.353 5.461) 5.476 8.551 ( 0.198 -0.353 5.461) 5.476 8.937 ( -1.030 -2.274 -6.557) 7.016 8.937 ( 1.030 -2.274 -6.557) 7.016 9.088 ( -5.660 3.639 -12.369) 14.081 9.088 ( 5.660 3.639 -12.369) 14.081 9.286 ( -1.062 1.058 -5.256) 5.466 9.286 ( 1.062 1.058 -5.256) 5.466 9.860 ( -8.919 -6.810 5.226) 12.379 9.860 ( 8.919 -6.810 5.226) 12.379 10.180 ( -3.339 -1.694 2.242) 4.364 10.180 ( 3.339 -1.694 2.242) 4.364 10.460 ( -7.791 -5.666 -4.353) 10.571 10.460 ( 7.791 -5.666 -4.353) 10.571 ======================= Grid point 80 (31/60) ======================= q-point: ( 0.00 0.29 0.25) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.46e-03 1.46e-03 1.46e-03 1.46e-03 1.46e-03 1.46e-03 1.46e-03 1.46e-03 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.98e-04 5.98e-04 5.98e-04 5.98e-04 Number of triplets: 87 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.158 ( 0.000 13.207 13.202) 18.674 1.384 ( 0.000 14.272 12.798) 19.170 1.586 ( 0.000 6.432 7.320) 9.744 1.743 ( 0.000 1.637 1.606) 2.294 1.748 ( 0.000 -3.122 1.845) 3.626 1.799 ( 0.000 1.950 2.390) 3.085 1.919 ( 0.000 1.757 2.988) 3.466 2.050 ( 0.000 4.002 6.741) 7.839 2.096 ( 0.000 7.235 15.194) 16.829 2.237 ( 0.000 1.550 8.741) 8.877 2.265 ( 0.000 0.754 9.300) 9.330 2.293 ( 0.000 0.482 3.859) 3.889 2.370 ( 0.000 0.912 6.482) 6.546 2.466 ( 0.000 1.464 -0.012) 1.464 2.556 ( 0.000 -2.303 -0.766) 2.427 2.594 ( 0.000 -4.567 3.740) 5.903 2.691 ( 0.000 2.249 -9.711) 9.968 2.807 ( 0.000 10.268 -10.221) 14.488 2.906 ( 0.000 10.580 -7.544) 12.994 3.052 ( 0.000 5.488 -9.530) 10.997 3.168 ( 0.000 -5.782 -6.861) 8.973 3.265 ( 0.000 -1.106 -4.232) 4.374 3.308 ( 0.000 -1.637 -6.010) 6.229 3.347 ( 0.000 -1.577 -5.642) 5.858 3.414 ( 0.000 3.727 0.648) 3.783 3.499 ( 0.000 -2.222 -3.266) 3.950 3.560 ( 0.000 -0.754 -1.289) 1.493 3.625 ( 0.000 -1.557 -1.677) 2.289 3.673 ( 0.000 5.981 2.674) 6.552 3.752 ( 0.000 4.813 0.987) 4.913 3.889 ( 0.000 3.253 -0.306) 3.267 4.012 ( 0.000 4.119 -0.270) 4.128 4.036 ( 0.000 -2.257 4.231) 4.795 4.051 ( 0.000 -2.784 2.985) 4.082 4.084 ( 0.000 2.984 -2.930) 4.182 4.193 ( 0.000 -1.375 -0.840) 1.612 4.271 ( 0.000 5.462 -0.813) 5.522 4.352 ( 0.000 6.050 0.644) 6.085 4.378 ( 0.000 -8.367 8.550) 11.962 4.598 ( 0.000 5.082 3.162) 5.985 4.602 ( 0.000 -6.386 -0.872) 6.445 4.654 ( 0.000 -2.465 0.146) 2.469 4.853 ( 0.000 -2.291 -0.128) 2.294 4.865 ( 0.000 -4.916 -5.119) 7.097 5.145 ( 0.000 3.600 1.158) 3.782 5.207 ( 0.000 2.015 -0.036) 2.015 5.308 ( 0.000 1.713 -0.962) 1.965 5.620 ( 0.000 -5.735 -1.216) 5.863 5.663 ( 0.000 -1.523 1.408) 2.074 5.921 ( 0.000 4.471 -4.030) 6.019 6.085 ( 0.000 -11.568 -13.557) 17.821 6.182 ( 0.000 -0.741 -5.904) 5.951 6.446 ( 0.000 3.114 3.469) 4.661 6.580 ( 0.000 -1.248 2.185) 2.516 6.602 ( 0.000 4.763 3.584) 5.960 6.751 ( 0.000 11.977 4.859) 12.925 6.762 ( 0.000 -0.925 -5.029) 5.114 7.101 ( 0.000 1.755 -0.020) 1.755 7.243 ( 0.000 -2.839 -2.432) 3.739 7.254 ( 0.000 -1.881 -2.565) 3.181 7.387 ( 0.000 5.002 0.146) 5.004 7.477 ( 0.000 -10.095 -3.681) 10.745 7.685 ( 0.000 -7.728 7.770) 10.959 8.072 ( 0.000 -10.059 -2.168) 10.290 8.114 ( 0.000 4.899 1.247) 5.055 8.222 ( 0.000 0.053 -1.228) 1.229 8.294 ( 0.000 0.855 4.060) 4.149 8.463 ( 0.000 -2.964 2.642) 3.971 8.517 ( 0.000 3.871 3.232) 5.043 8.541 ( 0.000 -2.816 3.188) 4.253 8.559 ( 0.000 0.212 4.247) 4.252 8.564 ( 0.000 8.055 -5.181) 9.578 8.730 ( 0.000 3.223 3.145) 4.504 8.850 ( 0.000 0.095 -3.761) 3.762 9.110 ( 0.000 6.774 -9.080) 11.328 9.118 ( 0.000 -0.644 -8.766) 8.789 9.448 ( 0.000 -4.278 -1.353) 4.487 9.471 ( 0.000 -2.495 -3.631) 4.406 9.524 ( 0.000 -6.061 -8.079) 10.100 9.718 ( 0.000 -7.068 0.284) 7.074 10.049 ( 0.000 -0.024 1.392) 1.392 10.149 ( 0.000 -0.180 0.964) 0.980 10.336 ( 0.000 -4.490 -3.530) 5.711 10.492 ( 0.000 -12.959 -5.197) 13.962 ======================= Grid point 81 (32/60) ======================= q-point: ( 0.25 0.29 0.25) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.46e-03 1.46e-03 1.46e-03 1.46e-03 1.46e-03 1.46e-03 1.46e-03 1.46e-03 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.98e-04 5.98e-04 5.98e-04 5.98e-04 Number of triplets: 112 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.214 ( 5.636 11.611 12.239) 17.787 1.434 ( 3.590 11.306 11.712) 16.670 1.536 ( -4.049 8.093 9.078) 12.818 1.690 ( -4.695 4.233 7.406) 9.737 1.764 ( 1.588 -3.545 -0.111) 3.886 1.805 ( 0.135 -0.841 1.338) 1.586 1.922 ( 0.354 0.855 1.803) 2.027 2.017 ( -3.312 1.941 1.065) 3.984 2.119 ( 2.019 6.681 17.919) 19.230 2.198 ( -2.490 1.175 10.382) 10.741 2.254 ( 0.112 -0.649 4.061) 4.114 2.304 ( -1.530 -2.922 8.271) 8.904 2.371 ( 1.884 4.223 4.062) 6.154 2.474 ( -0.725 1.835 1.287) 2.356 2.541 ( 0.204 -1.324 1.000) 1.671 2.599 ( 0.006 -2.638 1.636) 3.104 2.723 ( 2.443 5.705 -8.637) 10.635 2.809 ( -1.024 10.180 -8.639) 13.390 2.907 ( 1.768 9.081 -9.659) 13.374 3.040 ( -1.795 5.425 -10.423) 11.887 3.169 ( 0.013 -5.482 -5.294) 7.621 3.219 ( -2.581 -3.319 -4.323) 6.031 3.357 ( 2.375 -0.081 -6.730) 7.137 3.369 ( 2.780 -0.626 -5.506) 6.200 3.433 ( 0.859 2.966 1.354) 3.372 3.492 ( 0.225 -0.562 -2.496) 2.568 3.539 ( -2.155 1.142 -1.101) 2.675 3.594 ( -3.067 -0.881 -1.617) 3.578 3.675 ( 0.509 6.307 1.833) 6.587 3.745 ( -0.218 6.323 4.144) 7.563 3.867 ( -1.816 2.946 0.193) 3.466 3.924 ( -3.316 0.460 0.740) 3.429 4.051 ( 2.046 -0.042 -1.019) 2.286 4.062 ( 0.239 -0.099 -0.607) 0.659 4.141 ( -1.240 4.390 -1.618) 4.840 4.170 ( -2.434 -1.702 0.449) 3.004 4.291 ( 5.092 0.028 3.938) 6.437 4.406 ( 3.638 -2.166 3.967) 5.802 4.418 ( 3.171 -1.825 4.840) 6.068 4.535 ( -3.370 -1.316 0.706) 3.686 4.605 ( -0.018 -1.827 3.660) 4.091 4.693 ( 0.958 -1.453 -1.253) 2.145 4.824 ( -1.537 -2.117 -3.075) 4.037 4.861 ( -1.065 -4.427 -4.857) 6.657 5.171 ( 2.306 4.591 -0.000) 5.138 5.212 ( 0.335 3.190 -0.581) 3.260 5.328 ( 2.448 -0.700 1.137) 2.788 5.544 ( -5.739 -5.350 1.680) 8.023 5.710 ( 3.174 -0.647 -3.097) 4.481 5.871 ( -4.338 4.086 -4.356) 7.382 6.113 ( 2.241 -8.961 -11.130) 14.464 6.176 ( -0.675 -1.670 -6.357) 6.607 6.482 ( 3.393 2.876 3.485) 5.651 6.582 ( -0.264 3.166 1.958) 3.732 6.601 ( 0.427 0.958 1.834) 2.112 6.716 ( -3.276 3.748 0.099) 4.979 6.790 ( 2.311 5.286 0.378) 5.782 6.991 ( -7.411 3.163 0.111) 8.058 7.191 ( -1.117 -1.836 -2.469) 3.273 7.309 ( -2.422 -1.697 -4.040) 5.007 7.410 ( 5.687 -3.395 0.663) 6.656 7.523 ( 1.642 -4.936 0.011) 5.202 7.738 ( 5.277 -8.035 4.476) 10.604 7.990 ( -5.493 -6.621 -0.807) 8.641 8.180 ( 3.455 0.805 0.461) 3.577 8.229 ( 0.451 0.099 -0.497) 0.679 8.313 ( 1.957 0.430 3.383) 3.931 8.433 ( -2.673 -2.106 2.193) 4.049 8.504 ( -1.334 2.883 1.990) 3.749 8.511 ( -1.953 4.862 1.052) 5.344 8.545 ( 0.374 1.060 4.420) 4.560 8.584 ( -0.673 3.350 4.149) 5.375 8.795 ( 6.621 0.471 -2.091) 6.959 8.880 ( 2.504 -0.411 -4.116) 4.835 9.088 ( -0.344 1.440 -9.914) 10.024 9.185 ( 4.453 4.848 -7.752) 10.170 9.341 ( -8.667 -3.792 -7.999) 12.389 9.416 ( -6.455 -1.816 -3.119) 7.396 9.558 ( 5.731 -6.218 0.562) 8.475 9.756 ( -0.191 -11.092 1.025) 11.141 10.073 ( 3.317 1.454 -0.821) 3.714 10.163 ( 1.071 -0.442 0.578) 1.294 10.332 ( -0.318 -4.306 -3.821) 5.766 10.438 ( -4.898 -10.171 -5.210) 12.433 ======================= Grid point 82 (33/60) ======================= q-point: (-0.50 0.29 0.25) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.46e-03 1.46e-03 1.46e-03 1.46e-03 1.46e-03 1.46e-03 1.46e-03 1.46e-03 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.98e-04 5.98e-04 5.98e-04 5.98e-04 Number of triplets: 85 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.362 ( -8.223 8.780 10.098) 15.706 1.362 ( 8.223 8.780 10.098) 15.706 1.579 ( -5.984 8.072 11.189) 15.038 1.579 ( 5.984 8.072 11.189) 15.038 1.796 ( -1.147 -3.251 0.675) 3.513 1.796 ( 1.147 -3.251 0.675) 3.513 1.948 ( -2.705 0.338 0.104) 2.728 1.948 ( 2.705 0.338 0.104) 2.728 2.158 ( -1.772 3.244 13.906) 14.389 2.158 ( 1.772 3.244 13.906) 14.389 2.268 ( -1.347 -2.785 5.283) 6.122 2.268 ( 1.347 -2.785 5.283) 6.122 2.427 ( -3.127 3.715 3.248) 5.842 2.427 ( 3.127 3.715 3.248) 5.842 2.577 ( -2.318 -0.943 0.998) 2.695 2.577 ( 2.318 -0.943 0.998) 2.695 2.769 ( -2.257 9.975 -7.827) 12.878 2.769 ( 2.257 9.975 -7.827) 12.878 2.977 ( -4.117 6.107 -10.759) 13.038 2.977 ( 4.117 6.107 -10.759) 13.038 3.179 ( -1.311 -4.542 -4.212) 6.331 3.179 ( 1.311 -4.542 -4.212) 6.331 3.398 ( -1.547 0.042 -7.036) 7.204 3.398 ( 1.547 0.042 -7.036) 7.204 3.461 ( -3.687 2.524 0.238) 4.475 3.461 ( 3.687 2.524 0.238) 4.475 3.534 ( -2.486 1.050 -0.525) 2.749 3.534 ( 2.486 1.050 -0.525) 2.749 3.714 ( -2.779 6.030 2.945) 7.263 3.714 ( 2.779 6.030 2.945) 7.263 3.871 ( -2.176 1.723 0.243) 2.787 3.871 ( 2.176 1.723 0.243) 2.787 4.086 ( -1.458 4.971 -3.088) 6.031 4.086 ( 1.458 4.971 -3.088) 6.031 4.109 ( -2.223 -3.632 2.138) 4.765 4.109 ( 2.223 -3.632 2.138) 4.765 4.403 ( -4.363 -2.430 4.869) 6.975 4.403 ( 4.363 -2.430 4.869) 6.975 4.478 ( -2.122 -2.860 2.723) 4.483 4.478 ( 2.122 -2.860 2.723) 4.483 4.649 ( -4.149 -1.207 1.709) 4.647 4.649 ( 4.149 -1.207 1.709) 4.647 4.829 ( -1.680 -3.008 -5.834) 6.775 4.829 ( 1.680 -3.008 -5.834) 6.775 5.208 ( -1.009 5.175 -1.173) 5.401 5.208 ( 1.009 5.175 -1.173) 5.401 5.419 ( -6.281 -4.330 2.721) 8.099 5.419 ( 6.281 -4.330 2.721) 8.099 5.782 ( -4.165 2.259 -4.824) 6.762 5.782 ( 4.165 2.259 -4.824) 6.762 6.154 ( -1.637 -4.579 -7.941) 9.312 6.154 ( 1.637 -4.579 -7.941) 9.312 6.554 ( -2.808 4.041 3.926) 6.295 6.554 ( 2.808 4.041 3.926) 6.295 6.637 ( -3.513 0.149 -1.640) 3.880 6.637 ( 3.513 0.149 -1.640) 3.880 6.861 ( -5.159 5.399 1.410) 7.599 6.861 ( 5.159 5.399 1.410) 7.599 7.229 ( -4.106 -2.880 -3.662) 6.210 7.229 ( 4.106 -2.880 -3.662) 6.210 7.508 ( -3.088 -4.542 1.537) 5.703 7.508 ( 3.088 -4.542 1.537) 5.703 7.866 ( -6.837 -7.438 0.513) 10.116 7.866 ( 6.837 -7.438 0.513) 10.116 8.226 ( -1.073 0.432 0.531) 1.273 8.226 ( 1.073 0.432 0.531) 1.273 8.369 ( -3.427 -0.752 2.235) 4.160 8.369 ( 3.427 -0.752 2.235) 4.160 8.488 ( -0.211 5.013 1.936) 5.378 8.488 ( 0.211 5.013 1.936) 5.378 8.560 ( -1.137 1.963 5.499) 5.948 8.560 ( 1.137 1.963 5.499) 5.948 8.907 ( -1.649 -1.030 -4.570) 4.966 8.907 ( 1.649 -1.030 -4.570) 4.966 9.140 ( -7.229 0.419 -10.021) 12.364 9.140 ( 7.229 0.419 -10.021) 12.364 9.301 ( -5.380 0.996 -4.256) 6.932 9.301 ( 5.380 0.996 -4.256) 6.932 9.682 ( -6.072 -10.088 2.199) 11.978 9.682 ( 6.072 -10.088 2.199) 11.978 10.156 ( -2.969 -0.227 -1.042) 3.155 10.156 ( 2.969 -0.227 -1.042) 3.155 10.346 ( -2.798 -5.431 -4.774) 7.753 10.346 ( 2.798 -5.431 -4.774) 7.753 ======================= Grid point 85 (34/60) ======================= q-point: ( 0.00 0.43 0.25) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.46e-03 1.46e-03 1.46e-03 1.46e-03 1.46e-03 1.46e-03 1.46e-03 1.46e-03 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.98e-04 5.98e-04 5.98e-04 5.98e-04 Number of triplets: 87 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.420 ( 0.000 12.843 8.630) 15.473 1.578 ( 0.000 5.152 9.015) 10.383 1.641 ( 0.000 -6.695 6.143) 9.086 1.657 ( 0.000 0.169 5.782) 5.784 1.784 ( 0.000 1.659 6.176) 6.395 1.808 ( 0.000 -1.027 8.602) 8.663 1.962 ( 0.000 4.056 1.747) 4.417 2.051 ( 0.000 -3.627 -1.755) 4.029 2.240 ( 0.000 5.850 11.752) 13.128 2.272 ( 0.000 0.935 10.868) 10.908 2.284 ( 0.000 -0.457 8.500) 8.512 2.292 ( 0.000 0.739 5.521) 5.571 2.392 ( 0.000 0.957 4.648) 4.745 2.425 ( 0.000 -2.841 1.097) 3.045 2.529 ( 0.000 -0.635 2.529) 2.608 2.538 ( 0.000 -0.755 1.926) 2.068 2.803 ( 0.000 8.077 -8.382) 11.641 2.980 ( 0.000 -8.607 -7.207) 11.225 3.044 ( 0.000 11.054 -10.307) 15.114 3.123 ( 0.000 9.315 -6.208) 11.194 3.177 ( 0.000 5.070 -12.325) 13.327 3.246 ( 0.000 -2.319 -6.124) 6.549 3.247 ( 0.000 -7.058 -9.944) 12.194 3.267 ( 0.000 -3.972 -11.313) 11.990 3.466 ( 0.000 0.671 -0.815) 1.056 3.467 ( 0.000 -0.650 0.073) 0.654 3.558 ( 0.000 1.008 0.410) 1.088 3.586 ( 0.000 -1.793 0.306) 1.819 3.806 ( 0.000 6.763 3.085) 7.434 3.838 ( 0.000 4.318 1.785) 4.672 3.917 ( 0.000 -2.930 1.358) 3.229 3.936 ( 0.000 -5.403 3.973) 6.706 4.044 ( 0.000 4.523 0.691) 4.575 4.122 ( 0.000 2.141 2.557) 3.335 4.125 ( 0.000 -0.342 -2.920) 2.940 4.177 ( 0.000 0.045 4.599) 4.599 4.245 ( 0.000 -0.762 5.790) 5.840 4.385 ( 0.000 -7.137 3.640) 8.012 4.428 ( 0.000 7.918 -3.208) 8.544 4.537 ( 0.000 4.945 1.179) 5.084 4.571 ( 0.000 -6.110 -3.129) 6.865 4.627 ( 0.000 -2.159 3.088) 3.768 4.802 ( 0.000 -1.046 -1.283) 1.655 4.811 ( 0.000 -1.661 -0.273) 1.684 5.207 ( 0.000 2.466 0.098) 2.468 5.230 ( 0.000 0.249 -0.323) 0.408 5.372 ( 0.000 4.734 -4.054) 6.233 5.493 ( 0.000 -6.947 -2.412) 7.354 5.687 ( 0.000 4.533 -5.182) 6.885 5.846 ( 0.000 -11.357 -12.038) 16.550 6.020 ( 0.000 5.716 -8.823) 10.513 6.129 ( 0.000 -4.736 -10.182) 11.229 6.507 ( 0.000 2.846 3.052) 4.174 6.552 ( 0.000 -1.765 3.031) 3.507 6.686 ( 0.000 3.565 1.986) 4.080 6.737 ( 0.000 -1.766 -1.520) 2.331 6.968 ( 0.000 9.471 3.533) 10.109 7.102 ( 0.000 -3.860 1.086) 4.010 7.243 ( 0.000 1.223 -2.602) 2.876 7.252 ( 0.000 5.173 0.979) 5.265 7.323 ( 0.000 -5.111 -0.466) 5.132 7.410 ( 0.000 -6.178 3.756) 7.230 7.643 ( 0.000 6.904 2.911) 7.493 7.849 ( 0.000 -12.047 -0.896) 12.080 8.237 ( 0.000 6.858 1.172) 6.957 8.240 ( 0.000 1.785 1.390) 2.262 8.284 ( 0.000 -1.352 3.612) 3.857 8.370 ( 0.000 -5.667 0.843) 5.730 8.524 ( 0.000 1.082 6.459) 6.549 8.553 ( 0.000 -1.071 5.138) 5.248 8.588 ( 0.000 4.097 5.490) 6.850 8.671 ( 0.000 -0.774 2.233) 2.364 8.785 ( 0.000 1.875 0.351) 1.907 8.804 ( 0.000 -2.098 -2.393) 3.183 9.129 ( 0.000 1.772 -8.847) 9.023 9.170 ( 0.000 -1.023 -9.282) 9.338 9.348 ( 0.000 -1.953 -7.185) 7.446 9.379 ( 0.000 -4.292 -8.382) 9.417 9.509 ( 0.000 2.579 -1.223) 2.854 9.594 ( 0.000 -5.660 3.285) 6.544 10.106 ( 0.000 4.709 -1.818) 5.048 10.188 ( 0.000 4.356 -4.338) 6.148 10.219 ( 0.000 -6.749 -3.790) 7.741 10.303 ( 0.000 -7.084 -5.432) 8.927 ======================= Grid point 86 (35/60) ======================= q-point: ( 0.25 0.43 0.25) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.46e-03 1.46e-03 1.46e-03 1.46e-03 1.46e-03 1.46e-03 1.46e-03 1.46e-03 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.98e-04 5.98e-04 5.98e-04 5.98e-04 Number of triplets: 112 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.449 ( 2.925 11.663 8.351) 14.640 1.593 ( 0.113 5.388 8.118) 9.744 1.635 ( -0.041 -3.320 5.752) 6.642 1.669 ( 1.048 -2.742 5.373) 6.123 1.757 ( -1.827 2.446 8.048) 8.607 1.804 ( -0.364 0.329 7.913) 7.928 1.913 ( -3.984 0.830 4.216) 5.860 1.989 ( -5.381 -4.479 1.069) 7.083 2.218 ( -1.864 1.445 7.544) 7.904 2.229 ( -1.258 2.462 8.781) 9.206 2.248 ( -2.195 -0.807 7.212) 7.582 2.264 ( -2.533 -0.291 5.245) 5.832 2.447 ( 3.917 3.206 3.919) 6.401 2.497 ( 4.193 -1.186 3.202) 5.408 2.511 ( -0.426 1.735 2.512) 3.083 2.564 ( 1.002 -2.062 2.499) 3.391 2.858 ( 4.625 7.712 -7.669) 11.819 3.014 ( 2.173 -7.080 -6.132) 9.615 3.031 ( -1.481 9.451 -9.110) 13.210 3.092 ( -0.796 7.407 -9.369) 11.970 3.159 ( -3.989 0.784 -8.597) 9.509 3.181 ( -1.186 4.284 -8.853) 9.906 3.269 ( 1.562 -7.760 -10.306) 12.995 3.317 ( 1.597 -5.171 -10.242) 11.584 3.480 ( 1.839 1.933 0.433) 2.703 3.503 ( 2.564 0.288 -1.430) 2.950 3.565 ( 0.294 1.065 -0.608) 1.261 3.576 ( -1.109 -0.166 -0.300) 1.161 3.809 ( 0.924 6.574 2.522) 7.102 3.853 ( 0.962 4.616 3.555) 5.905 3.903 ( -1.117 -2.763 2.622) 3.969 3.922 ( -1.715 -0.369 1.934) 2.611 4.036 ( 0.010 3.032 2.018) 3.642 4.105 ( 0.250 2.115 2.518) 3.298 4.142 ( -1.890 -1.747 -0.409) 2.606 4.164 ( -0.447 -3.940 3.835) 5.516 4.270 ( 3.428 0.095 4.556) 5.702 4.374 ( -0.510 -7.819 3.889) 8.748 4.414 ( -2.683 7.627 -0.027) 8.086 4.502 ( -0.356 0.599 -0.154) 0.713 4.611 ( 0.062 0.504 2.235) 2.292 4.659 ( 4.101 -2.791 -2.495) 5.553 4.768 ( -2.839 -1.568 -2.178) 3.907 4.794 ( -1.679 -2.523 -1.559) 3.408 5.240 ( 3.218 2.035 0.004) 3.808 5.251 ( 1.923 0.991 -0.543) 2.230 5.354 ( -1.604 3.043 -2.638) 4.335 5.440 ( -4.377 -5.230 -1.426) 6.967 5.746 ( 5.122 5.066 -7.119) 10.128 5.907 ( 5.082 -10.457 -11.581) 16.411 5.972 ( -4.375 5.984 -8.825) 11.525 6.099 ( -2.986 -6.037 -10.410) 12.399 6.537 ( 2.989 2.642 3.037) 5.014 6.576 ( 2.363 -1.309 2.677) 3.803 6.669 ( -1.714 3.413 2.122) 4.369 6.719 ( -2.479 -1.628 -0.451) 3.000 6.961 ( 0.200 8.943 2.754) 9.359 7.053 ( -3.739 1.625 1.225) 4.257 7.140 ( -3.272 -1.413 -0.544) 3.605 7.221 ( -5.378 -6.565 -1.905) 8.698 7.408 ( 7.173 4.050 1.792) 8.430 7.523 ( 6.695 -3.522 0.366) 7.574 7.624 ( -1.317 3.254 3.185) 4.739 7.804 ( -4.260 -10.940 -0.726) 11.763 8.248 ( 0.956 2.645 1.827) 3.354 8.257 ( 1.174 4.807 1.405) 5.144 8.296 ( 1.234 -1.707 3.238) 3.863 8.363 ( -0.941 -4.578 1.468) 4.899 8.526 ( 0.311 1.354 6.286) 6.438 8.556 ( 0.431 -0.555 5.252) 5.299 8.574 ( -1.087 2.663 5.525) 6.229 8.638 ( -2.688 -1.286 4.322) 5.250 8.836 ( 5.165 2.586 -3.828) 6.930 8.861 ( 4.736 -0.313 -2.084) 5.184 9.087 ( -3.259 0.472 -8.075) 8.721 9.163 ( -2.909 -6.478 -7.831) 10.571 9.343 ( -1.064 3.502 -6.611) 7.556 9.379 ( 2.295 -0.593 -5.857) 6.318 9.489 ( -1.744 -0.218 -0.732) 1.904 9.575 ( -2.351 -7.437 0.634) 7.825 10.133 ( 2.572 3.974 -2.735) 5.467 10.183 ( 0.091 1.976 -4.124) 4.574 10.235 ( 0.843 -4.094 -4.223) 5.942 10.288 ( -1.528 -5.772 -5.373) 8.032 ======================= Grid point 87 (36/60) ======================= q-point: (-0.50 0.43 0.25) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.46e-03 1.46e-03 1.46e-03 1.46e-03 1.46e-03 1.46e-03 1.46e-03 1.46e-03 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.98e-04 5.98e-04 5.98e-04 5.98e-04 Number of triplets: 85 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.531 ( -4.862 8.329 7.471) 12.199 1.531 ( 4.862 8.329 7.471) 12.199 1.665 ( -1.778 -3.687 5.349) 6.736 1.665 ( 1.778 -3.687 5.349) 6.736 1.769 ( -3.094 4.958 8.382) 10.219 1.769 ( 3.094 4.958 8.382) 10.219 1.892 ( -3.116 -5.646 4.849) 8.069 1.892 ( 3.116 -5.646 4.849) 8.069 2.207 ( -0.644 1.577 6.985) 7.190 2.207 ( 0.644 1.577 6.985) 7.190 2.230 ( -0.552 -1.198 5.311) 5.472 2.230 ( 0.552 -1.198 5.311) 5.472 2.500 ( -1.186 3.843 3.117) 5.088 2.500 ( 1.186 3.843 3.117) 5.088 2.559 ( -1.736 -1.772 2.699) 3.666 2.559 ( 1.736 -1.772 2.699) 3.666 2.955 ( -4.709 7.729 -7.281) 11.616 2.955 ( 4.709 7.729 -7.281) 11.616 3.071 ( -2.837 -3.561 -6.701) 8.102 3.071 ( 2.837 -3.561 -6.701) 8.102 3.140 ( -2.605 7.498 -9.918) 12.703 3.140 ( 2.605 7.498 -9.918) 12.703 3.310 ( -1.944 -7.787 -10.337) 13.087 3.310 ( 1.944 -7.787 -10.337) 13.087 3.529 ( -2.285 3.134 -0.312) 3.891 3.529 ( 2.285 3.134 -0.312) 3.891 3.554 ( -1.084 0.529 -1.816) 2.180 3.554 ( 1.084 0.529 -1.816) 2.180 3.847 ( -2.106 5.888 4.041) 7.445 3.847 ( 2.106 5.888 4.041) 7.445 3.892 ( -0.581 0.516 1.768) 1.932 3.892 ( 0.581 0.516 1.768) 1.932 4.067 ( -3.104 0.363 3.550) 4.729 4.067 ( 3.104 0.363 3.550) 4.729 4.142 ( -1.548 -3.768 1.719) 4.421 4.142 ( 1.548 -3.768 1.719) 4.421 4.344 ( -3.751 2.518 3.548) 5.745 4.344 ( 3.751 2.518 3.548) 5.745 4.432 ( -5.283 -3.882 2.129) 6.893 4.432 ( 5.283 -3.882 2.129) 6.893 4.668 ( -3.641 3.107 -0.325) 4.798 4.668 ( 3.641 3.107 -0.325) 4.798 4.752 ( -2.086 -4.728 -3.894) 6.471 4.752 ( 2.086 -4.728 -3.894) 6.471 5.290 ( -0.978 3.352 -1.325) 3.735 5.290 ( 0.978 3.352 -1.325) 3.735 5.349 ( -3.610 -2.990 -0.183) 4.691 5.349 ( 3.610 -2.990 -0.183) 4.691 5.862 ( -6.074 6.296 -8.675) 12.320 5.862 ( 6.074 6.296 -8.675) 12.320 6.017 ( -5.144 -8.635 -10.969) 14.878 6.017 ( 5.144 -8.635 -10.969) 14.878 6.612 ( -3.577 2.393 2.956) 5.221 6.612 ( 3.577 2.393 2.956) 5.221 6.644 ( -3.854 -0.535 1.336) 4.114 6.644 ( 3.854 -0.535 1.336) 4.114 6.991 ( -2.433 7.459 1.643) 8.016 6.991 ( 2.433 7.459 1.643) 8.016 7.133 ( -2.670 -6.596 -1.585) 7.290 7.133 ( 2.670 -6.596 -1.585) 7.290 7.529 ( -4.608 6.034 1.462) 7.732 7.529 ( 4.608 6.034 1.462) 7.732 7.694 ( -6.457 -9.591 0.325) 11.566 7.694 ( 6.457 -9.591 0.325) 11.566 8.265 ( -0.447 3.282 1.897) 3.817 8.265 ( 0.447 3.282 1.897) 3.817 8.331 ( -2.059 -2.879 2.556) 4.365 8.331 ( 2.059 -2.879 2.556) 4.365 8.542 ( -1.298 2.234 5.492) 6.070 8.542 ( 1.298 2.234 5.492) 6.070 8.588 ( -2.093 -1.220 5.672) 6.168 8.588 ( 2.093 -1.220 5.672) 6.168 8.932 ( -1.602 4.535 -5.666) 7.432 8.932 ( 1.602 4.535 -5.666) 7.432 9.060 ( -4.022 -7.176 -5.388) 9.834 9.060 ( 4.022 -7.176 -5.388) 9.834 9.373 ( -2.762 5.927 -4.324) 7.839 9.373 ( 2.762 5.927 -4.324) 7.839 9.507 ( -3.659 -7.728 -1.648) 8.708 9.507 ( 3.659 -7.728 -1.648) 8.708 10.181 ( -1.239 2.703 -3.894) 4.900 10.181 ( 1.239 2.703 -3.894) 4.900 10.252 ( -1.470 -4.302 -4.859) 6.654 10.252 ( 1.470 -4.302 -4.859) 6.654 ======================= Grid point 105 (37/60) ======================= q-point: ( 0.00 0.00 0.38) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.46e-03 1.46e-03 1.46e-03 1.46e-03 1.46e-03 1.46e-03 1.46e-03 1.46e-03 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.98e-04 5.98e-04 5.98e-04 5.98e-04 Number of triplets: 48 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.186 ( 0.000 0.000 15.728) 15.728 1.235 ( 0.000 0.000 17.014) 17.014 1.557 ( 0.000 0.000 6.933) 6.933 1.658 ( 0.000 0.000 -3.719) 3.719 1.694 ( 0.000 0.000 -5.003) 5.003 1.770 ( 0.000 0.000 -1.269) 1.269 1.856 ( 0.000 0.000 2.294) 2.294 1.959 ( 0.000 0.000 2.337) 2.337 2.128 ( 0.000 0.000 -2.796) 2.796 2.140 ( 0.000 0.000 -5.771) 5.771 2.342 ( 0.000 0.000 -2.332) 2.332 2.413 ( 0.000 0.000 -3.432) 3.432 2.420 ( 0.000 0.000 4.010) 4.010 2.467 ( 0.000 0.000 -3.934) 3.934 2.592 ( 0.000 0.000 14.171) 14.171 2.611 ( 0.000 0.000 12.355) 12.355 2.634 ( 0.000 0.000 3.256) 3.256 2.679 ( 0.000 0.000 -9.345) 9.345 2.757 ( 0.000 0.000 1.345) 1.345 2.810 ( 0.000 0.000 -2.725) 2.725 3.177 ( 0.000 0.000 0.143) 0.143 3.256 ( 0.000 0.000 2.166) 2.166 3.268 ( 0.000 0.000 3.493) 3.493 3.314 ( 0.000 0.000 -5.161) 5.161 3.472 ( 0.000 0.000 1.003) 1.003 3.478 ( 0.000 0.000 2.068) 2.068 3.505 ( 0.000 0.000 0.339) 0.339 3.556 ( 0.000 0.000 -4.797) 4.797 3.615 ( 0.000 0.000 0.892) 0.892 3.697 ( 0.000 0.000 -4.308) 4.308 3.741 ( 0.000 0.000 -0.553) 0.553 3.752 ( 0.000 0.000 -0.874) 0.874 4.024 ( 0.000 0.000 0.241) 0.241 4.166 ( 0.000 0.000 -1.550) 1.550 4.170 ( 0.000 0.000 -1.790) 1.790 4.178 ( 0.000 0.000 1.692) 1.692 4.259 ( 0.000 0.000 -1.325) 1.325 4.313 ( 0.000 0.000 7.776) 7.776 4.315 ( 0.000 0.000 -3.087) 3.087 4.678 ( 0.000 0.000 -2.793) 2.793 4.760 ( 0.000 0.000 5.391) 5.391 4.795 ( 0.000 0.000 4.384) 4.384 4.813 ( 0.000 0.000 -4.686) 4.686 4.877 ( 0.000 0.000 -1.707) 1.707 5.090 ( 0.000 0.000 1.748) 1.748 5.115 ( 0.000 0.000 0.681) 0.681 5.566 ( 0.000 0.000 10.684) 10.684 5.713 ( 0.000 0.000 -0.930) 0.930 5.764 ( 0.000 0.000 -2.368) 2.368 5.958 ( 0.000 0.000 8.603) 8.603 6.076 ( 0.000 0.000 -12.071) 12.071 6.162 ( 0.000 0.000 -2.049) 2.049 6.466 ( 0.000 0.000 5.625) 5.625 6.476 ( 0.000 0.000 -0.589) 0.589 6.617 ( 0.000 0.000 10.749) 10.749 6.620 ( 0.000 0.000 -7.373) 7.373 6.628 ( 0.000 0.000 0.170) 0.170 6.990 ( 0.000 0.000 -5.942) 5.942 7.198 ( 0.000 0.000 -3.260) 3.260 7.212 ( 0.000 0.000 -4.809) 4.809 7.385 ( 0.000 0.000 1.317) 1.317 7.667 ( 0.000 0.000 -14.945) 14.945 7.937 ( 0.000 0.000 2.273) 2.273 7.967 ( 0.000 0.000 1.094) 1.094 8.085 ( 0.000 0.000 3.401) 3.401 8.282 ( 0.000 0.000 2.821) 2.821 8.288 ( 0.000 0.000 -2.065) 2.065 8.372 ( 0.000 0.000 3.069) 3.069 8.464 ( 0.000 0.000 -6.019) 6.019 8.512 ( 0.000 0.000 -0.978) 0.978 8.624 ( 0.000 0.000 -7.603) 7.603 8.628 ( 0.000 0.000 1.210) 1.210 8.661 ( 0.000 0.000 4.396) 4.396 8.681 ( 0.000 0.000 7.279) 7.279 8.713 ( 0.000 0.000 -3.876) 3.876 9.045 ( 0.000 0.000 -9.129) 9.129 9.259 ( 0.000 0.000 -0.468) 0.468 9.401 ( 0.000 0.000 -6.591) 6.591 9.706 ( 0.000 0.000 1.181) 1.181 9.827 ( 0.000 0.000 -3.755) 3.755 10.234 ( 0.000 0.000 4.040) 4.040 10.372 ( 0.000 0.000 -2.382) 2.382 10.411 ( 0.000 0.000 7.969) 7.969 10.744 ( 0.000 0.000 -9.028) 9.028 ======================= Grid point 106 (38/60) ======================= q-point: ( 0.25 0.00 0.38) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.46e-03 1.46e-03 1.46e-03 1.46e-03 1.46e-03 1.46e-03 1.46e-03 1.46e-03 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.98e-04 5.98e-04 5.98e-04 5.98e-04 Number of triplets: 64 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.239 ( 5.099 0.000 14.583) 15.449 1.361 ( 11.502 0.000 14.991) 18.895 1.499 ( -5.426 0.000 8.956) 10.471 1.677 ( 1.885 0.000 -4.153) 4.560 1.743 ( 3.046 0.000 -1.322) 3.321 1.759 ( -1.223 0.000 -2.114) 2.442 1.831 ( -2.992 0.000 3.256) 4.422 1.918 ( -2.927 0.000 0.276) 2.940 2.141 ( 1.316 0.000 -3.293) 3.546 2.158 ( 1.156 0.000 -5.788) 5.902 2.368 ( 2.785 0.000 -3.920) 4.809 2.418 ( 0.421 0.000 -3.292) 3.319 2.424 ( 0.556 0.000 3.114) 3.163 2.450 ( -1.354 0.000 -3.697) 3.937 2.526 ( -4.704 0.000 1.337) 4.890 2.584 ( -3.840 0.000 6.452) 7.508 2.642 ( -0.921 0.000 6.333) 6.399 2.664 ( 0.400 0.000 6.283) 6.296 2.753 ( -0.067 0.000 0.917) 0.919 2.794 ( -1.395 0.000 -1.867) 2.330 3.228 ( 4.668 0.000 -0.543) 4.699 3.263 ( 0.987 0.000 2.974) 3.133 3.291 ( 1.508 0.000 3.619) 3.921 3.333 ( 1.311 0.000 -4.626) 4.808 3.459 ( -1.118 0.000 2.756) 2.974 3.480 ( 0.207 0.000 2.040) 2.051 3.501 ( -0.429 0.000 0.761) 0.873 3.520 ( -5.062 0.000 2.680) 5.728 3.589 ( 1.378 0.000 -4.246) 4.464 3.683 ( -4.458 0.000 -0.118) 4.459 3.684 ( -1.872 0.000 -6.137) 6.416 3.704 ( -4.132 0.000 -1.488) 4.391 4.042 ( 1.373 0.000 0.245) 1.395 4.111 ( -2.836 0.000 1.204) 3.081 4.179 ( 1.305 0.000 -1.946) 2.343 4.214 ( 2.964 0.000 0.580) 3.020 4.258 ( -0.705 0.000 -1.726) 1.864 4.306 ( -0.992 0.000 -2.610) 2.792 4.448 ( 9.832 0.000 2.418) 10.125 4.705 ( 2.184 0.000 -6.564) 6.918 4.773 ( -3.470 0.000 -0.112) 3.472 4.779 ( 1.838 0.000 5.653) 5.944 4.815 ( 1.347 0.000 4.769) 4.956 4.856 ( -2.212 0.000 -1.789) 2.845 5.062 ( -1.553 0.000 1.664) 2.276 5.104 ( -1.601 0.000 0.169) 1.609 5.619 ( 4.941 0.000 10.053) 11.202 5.693 ( -1.464 0.000 -1.591) 2.162 5.728 ( -2.951 0.000 -2.589) 3.926 5.877 ( -6.335 0.000 6.515) 9.087 6.114 ( 2.269 0.000 -7.136) 7.488 6.159 ( -0.332 0.000 -2.452) 2.474 6.463 ( -0.431 0.000 3.855) 3.879 6.502 ( 2.393 0.000 -2.435) 3.414 6.506 ( -4.005 0.000 3.097) 5.062 6.603 ( -1.678 0.000 -6.942) 7.142 6.747 ( 4.256 0.000 6.820) 8.039 6.890 ( -5.802 0.000 -0.491) 5.823 7.124 ( -1.790 0.000 -5.798) 6.068 7.238 ( -0.886 0.000 -7.605) 7.657 7.557 ( 12.548 0.000 0.651) 12.565 7.764 ( 5.948 0.000 -9.768) 11.437 7.943 ( 0.531 0.000 2.141) 2.206 7.964 ( -0.300 0.000 1.303) 1.337 8.121 ( 3.784 0.000 3.617) 5.235 8.294 ( 1.311 0.000 2.494) 2.818 8.299 ( 0.403 0.000 -0.113) 0.419 8.353 ( -1.587 0.000 3.256) 3.622 8.408 ( -4.079 0.000 -1.641) 4.397 8.445 ( -4.929 0.000 -1.541) 5.165 8.648 ( 1.786 0.000 1.413) 2.277 8.661 ( 1.525 0.000 -4.875) 5.108 8.668 ( 1.359 0.000 0.618) 1.493 8.709 ( -0.091 0.000 -6.816) 6.816 8.763 ( 6.559 0.000 1.690) 6.774 9.005 ( -3.920 0.000 -7.796) 8.726 9.188 ( -4.695 0.000 -2.339) 5.245 9.288 ( -8.735 0.000 -7.173) 11.302 9.816 ( 10.330 0.000 3.981) 11.071 9.992 ( 12.515 0.000 -3.658) 13.038 10.209 ( -3.456 0.000 4.608) 5.760 10.337 ( -4.033 0.000 2.192) 4.590 10.390 ( -0.220 0.000 1.649) 1.664 10.638 ( -9.720 0.000 -7.536) 12.299 ======================= Grid point 107 (39/60) ======================= q-point: (-0.50 0.00 0.38) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.46e-03 1.46e-03 1.46e-03 1.46e-03 1.46e-03 1.46e-03 1.46e-03 1.46e-03 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.98e-04 5.98e-04 5.98e-04 5.98e-04 Number of triplets: 48 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.367 ( -7.213 0.000 11.922) 13.934 1.367 ( 7.213 0.000 11.922) 13.934 1.619 ( -12.579 0.000 11.521) 17.058 1.619 ( 12.579 0.000 11.521) 17.058 1.722 ( -2.341 0.000 -3.442) 4.162 1.722 ( 2.341 0.000 -3.442) 4.162 1.862 ( -3.464 0.000 -2.559) 4.307 1.862 ( 3.464 0.000 -2.559) 4.307 2.165 ( -0.652 0.000 -4.886) 4.930 2.165 ( 0.652 0.000 -4.886) 4.930 2.428 ( -0.710 0.000 -3.205) 3.283 2.428 ( 0.710 0.000 -3.205) 3.283 2.448 ( -3.206 0.000 1.382) 3.491 2.448 ( 3.206 0.000 1.382) 3.491 2.465 ( -5.748 0.000 -5.822) 8.181 2.465 ( 5.748 0.000 -5.822) 8.181 2.654 ( -1.106 0.000 13.027) 13.074 2.654 ( 1.106 0.000 13.027) 13.074 2.765 ( -1.246 0.000 -0.365) 1.298 2.765 ( 1.246 0.000 -0.365) 1.298 3.293 ( -1.517 0.000 3.589) 3.897 3.293 ( 1.517 0.000 3.589) 3.897 3.322 ( -3.353 0.000 -2.512) 4.190 3.322 ( 3.353 0.000 -2.512) 4.190 3.451 ( -1.274 0.000 5.008) 5.167 3.451 ( 1.274 0.000 5.008) 5.167 3.489 ( -0.687 0.000 1.842) 1.966 3.489 ( 0.687 0.000 1.842) 1.966 3.634 ( -2.715 0.000 -6.289) 6.850 3.634 ( 2.715 0.000 -6.289) 6.850 3.637 ( -1.080 0.000 -1.291) 1.684 3.637 ( 1.080 0.000 -1.291) 1.684 4.070 ( -1.573 0.000 0.381) 1.619 4.070 ( 1.573 0.000 0.381) 1.619 4.222 ( -2.559 0.000 -1.515) 2.973 4.222 ( 2.559 0.000 -1.515) 2.973 4.272 ( -2.476 0.000 -1.269) 2.782 4.272 ( 2.476 0.000 -1.269) 2.782 4.634 ( -8.070 0.000 -4.075) 9.041 4.634 ( 8.070 0.000 -4.075) 9.041 4.793 ( -3.754 0.000 -0.089) 3.755 4.793 ( 3.754 0.000 -0.089) 3.755 4.817 ( -1.368 0.000 5.742) 5.903 4.817 ( 1.368 0.000 5.742) 5.903 5.063 ( -1.737 0.000 0.405) 1.783 5.063 ( 1.737 0.000 0.405) 1.783 5.683 ( -0.942 0.000 -2.474) 2.647 5.683 ( 0.942 0.000 -2.474) 2.647 5.741 ( -6.932 0.000 8.309) 10.821 5.741 ( 6.932 0.000 8.309) 10.821 6.147 ( -1.037 0.000 -3.959) 4.093 6.147 ( 1.037 0.000 -3.959) 4.093 6.461 ( -0.850 0.000 1.592) 1.804 6.461 ( 0.850 0.000 1.592) 1.804 6.557 ( -2.807 0.000 -5.345) 6.037 6.557 ( 2.807 0.000 -5.345) 6.037 6.805 ( -2.952 0.000 5.484) 6.228 6.805 ( 2.952 0.000 5.484) 6.228 7.172 ( -4.620 0.000 -8.014) 9.251 7.172 ( 4.620 0.000 -8.014) 9.251 7.766 ( -6.448 0.000 -2.191) 6.811 7.766 ( 6.448 0.000 -2.191) 6.811 7.955 ( -0.600 0.000 1.761) 1.861 7.955 ( 0.600 0.000 1.761) 1.861 8.232 ( -6.367 0.000 3.675) 7.352 8.232 ( 6.367 0.000 3.675) 7.352 8.336 ( -2.927 0.000 1.315) 3.209 8.336 ( 2.927 0.000 1.315) 3.209 8.366 ( -2.699 0.000 -0.345) 2.721 8.366 ( 2.699 0.000 -0.345) 2.721 8.668 ( -0.557 0.000 4.526) 4.560 8.668 ( 0.557 0.000 4.526) 4.560 8.706 ( -1.399 0.000 -11.935) 12.017 8.706 ( 1.399 0.000 -11.935) 12.017 8.898 ( -6.529 0.000 -4.045) 7.680 8.898 ( 6.529 0.000 -4.045) 7.680 9.156 ( -2.834 0.000 -5.122) 5.854 9.156 ( 2.834 0.000 -5.122) 5.854 10.043 ( -10.877 0.000 5.494) 12.186 10.043 ( 10.877 0.000 5.494) 12.186 10.235 ( -8.100 0.000 -0.639) 8.125 10.235 ( 8.100 0.000 -0.639) 8.125 10.440 ( -6.989 0.000 -3.237) 7.702 10.440 ( 6.989 0.000 -3.237) 7.702 ======================= Grid point 110 (40/60) ======================= q-point: ( 0.00 0.14 0.38) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.46e-03 1.46e-03 1.46e-03 1.46e-03 1.46e-03 1.46e-03 1.46e-03 1.46e-03 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.98e-04 5.98e-04 5.98e-04 5.98e-04 Number of triplets: 84 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.289 ( 0.000 5.417 15.780) 16.684 1.340 ( 0.000 13.775 13.424) 19.234 1.623 ( 0.000 5.833 7.019) 9.126 1.699 ( 0.000 0.676 -4.026) 4.083 1.727 ( 0.000 6.029 -2.075) 6.377 1.804 ( 0.000 2.734 0.866) 2.868 1.879 ( 0.000 2.702 1.478) 3.080 1.966 ( 0.000 1.064 0.385) 1.131 2.204 ( 0.000 6.732 -1.801) 6.969 2.239 ( 0.000 9.573 -5.175) 10.883 2.350 ( 0.000 -2.797 2.483) 3.740 2.363 ( 0.000 2.073 -2.223) 3.040 2.482 ( 0.000 1.515 1.883) 2.416 2.483 ( 0.000 2.789 -0.039) 2.789 2.582 ( 0.000 -1.161 5.227) 5.355 2.595 ( 0.000 -1.809 7.018) 7.248 2.647 ( 0.000 -1.951 -1.283) 2.335 2.649 ( 0.000 1.579 1.067) 1.906 2.779 ( 0.000 -2.143 3.650) 4.233 2.787 ( 0.000 2.488 -3.791) 4.535 3.172 ( 0.000 -0.935 0.112) 0.942 3.233 ( 0.000 -3.258 -1.471) 3.575 3.241 ( 0.000 -2.983 -1.555) 3.364 3.293 ( 0.000 -2.580 -4.845) 5.489 3.434 ( 0.000 -1.168 2.258) 2.543 3.479 ( 0.000 -1.726 -1.479) 2.273 3.528 ( 0.000 2.256 0.448) 2.300 3.569 ( 0.000 1.810 -1.407) 2.293 3.635 ( 0.000 0.099 -0.263) 0.281 3.660 ( 0.000 4.740 -0.052) 4.740 3.818 ( 0.000 5.344 -0.720) 5.392 3.873 ( 0.000 7.205 -1.583) 7.377 4.012 ( 0.000 -0.880 0.985) 1.321 4.128 ( 0.000 -2.213 0.006) 2.213 4.144 ( 0.000 -1.342 0.886) 1.608 4.221 ( 0.000 3.069 1.053) 3.244 4.229 ( 0.000 -2.821 -1.991) 3.453 4.312 ( 0.000 1.420 7.128) 7.268 4.415 ( 0.000 7.178 -4.574) 8.511 4.629 ( 0.000 -4.295 -1.528) 4.558 4.723 ( 0.000 -3.452 4.228) 5.458 4.765 ( 0.000 -2.440 2.571) 3.544 4.805 ( 0.000 -1.501 -2.672) 3.064 4.875 ( 0.000 -0.672 -1.244) 1.414 5.118 ( 0.000 2.523 1.643) 3.011 5.148 ( 0.000 2.947 0.214) 2.955 5.481 ( 0.000 -7.203 9.140) 11.637 5.687 ( 0.000 -2.633 -0.451) 2.671 5.749 ( 0.000 -1.911 -1.908) 2.700 5.918 ( 0.000 -3.297 6.097) 6.931 5.992 ( 0.000 -8.195 -13.676) 15.943 6.131 ( 0.000 -3.245 -3.483) 4.761 6.467 ( 0.000 1.348 2.481) 2.823 6.547 ( 0.000 4.982 2.141) 5.422 6.616 ( 0.000 0.234 -3.417) 3.425 6.643 ( 0.000 0.853 -2.388) 2.535 6.696 ( 0.000 7.513 9.445) 12.069 7.013 ( 0.000 2.387 -4.533) 5.123 7.203 ( 0.000 0.207 -3.315) 3.321 7.204 ( 0.000 -0.812 -4.221) 4.299 7.365 ( 0.000 -1.142 1.017) 1.529 7.544 ( 0.000 -8.757 -8.815) 12.425 7.934 ( 0.000 -2.203 4.593) 5.094 8.086 ( 0.000 7.230 -3.450) 8.010 8.090 ( 0.000 0.917 2.440) 2.606 8.224 ( 0.000 -7.317 -0.908) 7.373 8.274 ( 0.000 1.744 0.229) 1.759 8.329 ( 0.000 2.328 -2.718) 3.578 8.516 ( 0.000 -0.724 -2.065) 2.188 8.528 ( 0.000 1.591 3.295) 3.659 8.615 ( 0.000 -0.577 1.115) 1.256 8.626 ( 0.000 0.273 0.404) 0.487 8.705 ( 0.000 6.106 -0.416) 6.120 8.727 ( 0.000 1.899 -1.389) 2.353 8.816 ( 0.000 9.894 1.211) 9.968 8.998 ( 0.000 -3.325 -6.278) 7.104 9.345 ( 0.000 6.190 -3.633) 7.178 9.391 ( 0.000 -0.815 -6.293) 6.345 9.635 ( 0.000 -7.198 1.337) 7.321 9.768 ( 0.000 -5.762 -4.206) 7.133 10.197 ( 0.000 -3.713 4.009) 5.464 10.332 ( 0.000 -7.090 6.918) 9.906 10.344 ( 0.000 -2.855 -2.819) 4.012 10.621 ( 0.000 -11.337 -7.732) 13.722 ======================= Grid point 111 (41/60) ======================= q-point: ( 0.25 0.14 0.38) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.46e-03 1.46e-03 1.46e-03 1.46e-03 1.46e-03 1.46e-03 1.46e-03 1.46e-03 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.98e-04 5.98e-04 5.98e-04 5.98e-04 Number of triplets: 112 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.331 ( 4.520 6.919 14.278) 16.498 1.443 ( 8.663 9.127 12.551) 17.772 1.577 ( -4.202 6.888 8.841) 11.969 1.723 ( 1.916 2.409 -2.537) 3.989 1.760 ( 2.853 2.905 -2.205) 4.630 1.784 ( -2.615 2.154 2.026) 3.948 1.862 ( -1.695 3.235 0.957) 3.776 1.927 ( -3.184 1.313 -0.968) 3.578 2.219 ( 1.421 6.462 -2.085) 6.937 2.247 ( 0.542 8.674 -4.999) 10.026 2.348 ( 0.437 -2.332 1.090) 2.611 2.393 ( 1.940 1.062 -1.655) 2.762 2.445 ( -2.141 0.566 2.120) 3.066 2.489 ( -0.423 2.449 -1.160) 2.743 2.531 ( -2.717 1.058 -0.800) 3.023 2.599 ( -4.023 -0.028 -5.985) 7.211 2.618 ( 0.991 -0.769 11.722) 11.789 2.663 ( 0.485 0.185 6.805) 6.825 2.748 ( -0.640 -0.261 2.130) 2.239 2.797 ( -0.747 0.772 -2.138) 2.392 3.194 ( 1.617 -3.211 -0.199) 3.600 3.242 ( 0.150 -5.034 -1.252) 5.190 3.263 ( 2.159 -1.210 -2.270) 3.358 3.296 ( 0.736 -3.190 -3.344) 4.679 3.454 ( 1.284 -0.097 1.808) 2.219 3.474 ( -0.700 -1.312 0.320) 1.521 3.511 ( -1.065 1.782 1.189) 2.393 3.554 ( -1.743 1.854 -0.302) 2.563 3.602 ( -0.669 4.102 1.006) 4.276 3.670 ( -0.098 4.092 -0.955) 4.203 3.779 ( -3.231 5.920 -0.759) 6.787 3.822 ( -3.930 7.585 -1.792) 8.728 4.023 ( 0.951 -1.472 0.960) 1.998 4.076 ( -2.368 -2.237 2.184) 3.922 4.155 ( 0.799 -1.628 -0.788) 1.977 4.225 ( -0.601 -2.045 -0.724) 2.251 4.265 ( 3.262 3.459 -0.453) 4.776 4.371 ( 0.257 4.182 -1.394) 4.416 4.465 ( 7.646 2.657 0.289) 8.099 4.659 ( 2.672 -4.382 -3.035) 5.963 4.730 ( 0.349 -4.395 3.704) 5.758 4.755 ( -2.896 -1.384 -0.749) 3.296 4.785 ( 0.004 -3.047 2.976) 4.259 4.855 ( -2.025 -0.898 -0.946) 2.408 5.106 ( -0.561 3.724 1.401) 4.018 5.138 ( -1.142 3.158 0.053) 3.358 5.528 ( 4.255 -7.421 7.971) 11.692 5.679 ( -1.038 -2.919 -0.404) 3.124 5.707 ( -2.782 -1.991 -1.821) 3.876 5.836 ( -5.909 -3.012 2.843) 7.216 6.052 ( 3.495 -6.266 -8.261) 10.942 6.126 ( -0.568 -3.478 -3.977) 5.314 6.491 ( 2.015 1.838 1.669) 3.198 6.536 ( -0.874 3.581 0.161) 3.690 6.549 ( -3.436 3.612 1.415) 5.182 6.615 ( -1.650 1.417 -5.661) 6.064 6.780 ( 3.549 3.476 7.219) 8.763 6.917 ( -5.442 2.715 -0.303) 6.089 7.122 ( -2.241 -0.083 -5.282) 5.739 7.230 ( -1.389 -0.808 -7.072) 7.252 7.499 ( 9.872 -4.476 1.096) 10.894 7.629 ( 5.045 -8.419 -4.161) 10.661 7.952 ( 2.038 -1.903 4.339) 5.158 8.077 ( -1.518 2.194 1.833) 3.237 8.128 ( 3.507 3.207 -2.612) 5.422 8.213 ( -0.342 -5.001 -2.010) 5.401 8.290 ( 0.860 1.085 0.345) 1.427 8.328 ( -0.374 3.429 -0.601) 3.501 8.481 ( -2.236 2.896 2.914) 4.677 8.499 ( -2.271 1.573 1.141) 2.989 8.646 ( 1.728 -0.916 2.996) 3.578 8.651 ( 2.351 -0.422 -1.307) 2.723 8.685 ( -0.378 2.735 -1.080) 2.965 8.761 ( 1.450 6.234 -8.244) 10.437 8.851 ( 3.375 6.026 2.222) 7.255 8.981 ( -1.071 -0.613 -5.453) 5.591 9.243 ( -7.119 0.917 -5.645) 9.131 9.274 ( -8.823 1.573 -6.682) 11.179 9.754 ( 10.234 -6.358 3.762) 12.622 9.923 ( 11.099 -7.176 -3.627) 13.706 10.167 ( -3.458 -3.961 4.556) 6.958 10.292 ( -3.015 -4.527 3.850) 6.664 10.343 ( 0.015 -3.789 -1.711) 4.158 10.531 ( -8.229 -9.765 -6.638) 14.393 ======================= Grid point 112 (42/60) ======================= q-point: (-0.50 0.14 0.38) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.46e-03 1.46e-03 1.46e-03 1.46e-03 1.46e-03 1.46e-03 1.46e-03 1.46e-03 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.98e-04 5.98e-04 5.98e-04 5.98e-04 Number of triplets: 84 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.448 ( -6.472 6.878 11.762) 15.085 1.448 ( 6.472 6.878 11.762) 15.085 1.654 ( -9.452 4.075 9.591) 14.069 1.654 ( 9.452 4.075 9.591) 14.069 1.772 ( -2.021 3.417 -2.266) 4.571 1.772 ( 2.021 3.417 -2.266) 4.571 1.868 ( -2.685 1.457 -2.448) 3.915 1.868 ( 2.685 1.457 -2.448) 3.915 2.247 ( -0.866 7.059 -3.791) 8.059 2.247 ( 0.866 7.059 -3.791) 8.059 2.376 ( -2.317 -2.541 0.370) 3.458 2.376 ( 2.317 -2.541 0.370) 3.458 2.462 ( -2.658 1.335 1.701) 3.427 2.462 ( 2.658 1.335 1.701) 3.427 2.520 ( -2.631 3.295 -7.688) 8.768 2.520 ( 2.631 3.295 -7.688) 8.768 2.649 ( -1.605 0.131 11.651) 11.762 2.649 ( 1.605 0.131 11.651) 11.762 2.765 ( -1.889 0.172 -0.795) 2.056 2.765 ( 1.889 0.172 -0.795) 2.056 3.224 ( -1.467 -5.419 -0.564) 5.642 3.224 ( 1.467 -5.419 -0.564) 5.642 3.306 ( -0.967 -2.561 -3.448) 4.403 3.306 ( 0.967 -2.561 -3.448) 4.403 3.458 ( -0.235 0.495 3.254) 3.299 3.458 ( 0.235 0.495 3.254) 3.299 3.518 ( -1.442 1.903 1.240) 2.690 3.518 ( 1.442 1.903 1.240) 2.690 3.637 ( -3.118 5.136 0.278) 6.015 3.637 ( 3.118 5.136 0.278) 6.015 3.756 ( -1.851 7.084 -2.347) 7.689 3.756 ( 1.851 7.084 -2.347) 7.689 4.044 ( -1.160 -1.735 1.455) 2.544 4.044 ( 1.160 -1.735 1.455) 2.544 4.190 ( -2.421 -2.468 -0.799) 3.548 4.190 ( 2.421 -2.468 -0.799) 3.548 4.334 ( -3.140 4.851 -1.864) 6.072 4.334 ( 3.140 4.851 -1.864) 6.072 4.632 ( -7.407 -0.078 -3.738) 8.297 4.632 ( 7.407 -0.078 -3.738) 8.297 4.724 ( -1.582 -5.471 3.436) 6.651 4.724 ( 1.582 -5.471 3.436) 6.651 4.808 ( -2.082 -2.139 1.444) 3.315 4.808 ( 2.082 -2.139 1.444) 3.315 5.111 ( -1.112 4.216 0.493) 4.387 5.111 ( 1.112 4.216 0.493) 4.387 5.618 ( -4.090 -6.388 2.654) 8.036 5.618 ( 4.090 -6.388 2.654) 8.036 5.725 ( -4.196 -1.026 1.501) 4.573 5.725 ( 4.196 -1.026 1.501) 4.573 6.104 ( -1.774 -4.450 -5.607) 7.375 6.104 ( 1.774 -4.450 -5.607) 7.375 6.509 ( -0.586 4.117 0.830) 4.241 6.509 ( 0.586 4.117 0.830) 4.241 6.565 ( -2.940 1.095 -3.880) 4.990 6.565 ( 2.940 1.095 -3.880) 4.990 6.834 ( -3.037 2.898 5.149) 6.644 6.834 ( 3.037 2.898 5.149) 6.644 7.161 ( -4.365 -1.062 -7.368) 8.630 7.161 ( 4.365 -1.062 -7.368) 8.630 7.649 ( -3.689 -7.525 0.037) 8.381 7.649 ( 3.689 -7.525 0.037) 8.381 8.016 ( -3.970 -0.796 3.487) 5.344 8.016 ( 3.970 -0.796 3.487) 5.344 8.197 ( -2.273 -1.210 -3.298) 4.185 8.197 ( 2.273 -1.210 -3.298) 4.185 8.307 ( -1.249 3.671 1.230) 4.069 8.307 ( 1.249 3.671 1.230) 4.069 8.464 ( -0.749 3.252 3.024) 4.504 8.464 ( 0.749 3.252 3.024) 4.504 8.663 ( -0.508 -0.388 4.379) 4.426 8.663 ( 0.508 -0.388 4.379) 4.426 8.738 ( -3.637 4.042 -10.283) 11.632 8.738 ( 3.637 4.042 -10.283) 11.632 8.942 ( -4.630 2.936 -2.160) 5.892 8.942 ( 4.630 2.936 -2.160) 5.892 9.156 ( -1.493 0.564 -6.651) 6.840 9.156 ( 1.493 0.564 -6.651) 6.840 9.964 ( -9.099 -8.546 4.657) 13.323 9.964 ( 9.099 -8.546 4.657) 13.323 10.200 ( -7.684 -3.233 -0.836) 8.378 10.200 ( 7.684 -3.233 -0.836) 8.378 10.375 ( -4.698 -5.538 -2.951) 7.839 10.375 ( 4.698 -5.538 -2.951) 7.839 ======================= Grid point 115 (43/60) ======================= q-point: ( 0.00 0.29 0.38) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.46e-03 1.46e-03 1.46e-03 1.46e-03 1.46e-03 1.46e-03 1.46e-03 1.46e-03 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.98e-04 5.98e-04 5.98e-04 5.98e-04 Number of triplets: 84 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.433 ( 0.000 8.720 12.480) 15.224 1.613 ( 0.000 10.592 8.782) 13.760 1.732 ( 0.000 4.206 6.154) 7.454 1.732 ( 0.000 3.629 -0.211) 3.635 1.846 ( 0.000 5.868 2.306) 6.305 1.855 ( 0.000 2.586 4.972) 5.604 1.967 ( 0.000 5.128 1.028) 5.230 1.998 ( 0.000 1.687 -2.633) 3.127 2.319 ( 0.000 -0.074 3.249) 3.249 2.330 ( 0.000 4.301 1.528) 4.564 2.424 ( 0.000 3.736 0.235) 3.743 2.444 ( 0.000 6.346 -0.296) 6.353 2.510 ( 0.000 1.471 8.520) 8.646 2.517 ( 0.000 0.734 3.099) 3.185 2.554 ( 0.000 -1.164 -1.187) 1.663 2.557 ( 0.000 1.046 1.422) 1.765 2.647 ( 0.000 2.975 -1.609) 3.382 2.649 ( 0.000 -1.819 -3.151) 3.638 2.827 ( 0.000 8.136 3.304) 8.781 2.849 ( 0.000 3.948 -7.570) 8.537 3.068 ( 0.000 -9.427 -3.263) 9.975 3.152 ( 0.000 -5.847 -7.607) 9.595 3.184 ( 0.000 -1.230 -2.644) 2.917 3.212 ( 0.000 -5.366 -5.034) 7.358 3.437 ( 0.000 1.063 1.057) 1.499 3.473 ( 0.000 0.460 -1.036) 1.134 3.549 ( 0.000 0.635 0.449) 0.778 3.588 ( 0.000 -0.075 -0.585) 0.589 3.726 ( 0.000 7.297 2.367) 7.671 3.777 ( 0.000 6.264 0.629) 6.295 3.876 ( 0.000 0.635 0.973) 1.161 3.997 ( 0.000 4.549 -0.942) 4.646 4.032 ( 0.000 3.408 -1.561) 3.749 4.111 ( 0.000 -0.197 2.255) 2.264 4.146 ( 0.000 1.593 5.188) 5.427 4.167 ( 0.000 -1.817 -2.340) 2.962 4.257 ( 0.000 1.744 -0.337) 1.776 4.419 ( 0.000 8.499 5.343) 10.039 4.463 ( 0.000 -4.930 -3.430) 6.006 4.577 ( 0.000 -0.254 -0.651) 0.699 4.629 ( 0.000 -6.318 3.296) 7.126 4.711 ( 0.000 -2.547 1.905) 3.180 4.770 ( 0.000 -0.902 -1.898) 2.101 4.843 ( 0.000 -2.457 -1.218) 2.743 5.172 ( 0.000 2.582 1.228) 2.860 5.203 ( 0.000 2.004 -0.367) 2.037 5.348 ( 0.000 -5.005 4.564) 6.773 5.602 ( 0.000 -6.607 -0.694) 6.643 5.686 ( 0.000 -3.984 0.103) 3.986 5.796 ( 0.000 -10.096 -13.131) 16.564 5.864 ( 0.000 -1.694 -0.804) 1.875 6.038 ( 0.000 -5.996 -7.360) 9.494 6.512 ( 0.000 2.923 2.862) 4.091 6.629 ( 0.000 0.413 1.460) 1.517 6.640 ( 0.000 4.044 1.043) 4.176 6.660 ( 0.000 1.293 -3.989) 4.193 6.871 ( 0.000 9.437 6.112) 11.244 7.083 ( 0.000 4.194 -2.284) 4.776 7.187 ( 0.000 -0.324 -2.410) 2.432 7.193 ( 0.000 -1.131 -2.599) 2.835 7.385 ( 0.000 3.520 -0.672) 3.583 7.395 ( 0.000 -5.796 -3.376) 6.708 7.835 ( 0.000 -6.529 6.761) 9.399 8.042 ( 0.000 -9.258 -1.812) 9.433 8.141 ( 0.000 4.467 1.191) 4.623 8.189 ( 0.000 2.869 -1.641) 3.305 8.353 ( 0.000 4.022 1.598) 4.328 8.437 ( 0.000 2.471 -3.070) 3.941 8.492 ( 0.000 3.950 -1.836) 4.356 8.553 ( 0.000 1.375 -0.753) 1.568 8.608 ( 0.000 0.058 2.426) 2.426 8.624 ( 0.000 -0.123 3.966) 3.967 8.791 ( 0.000 3.927 2.104) 4.455 8.830 ( 0.000 2.978 0.884) 3.106 8.952 ( 0.000 0.211 -6.308) 6.311 8.979 ( 0.000 5.059 -4.011) 6.456 9.370 ( 0.000 -4.062 -5.682) 6.984 9.379 ( 0.000 -5.832 -4.305) 7.249 9.461 ( 0.000 -5.897 2.621) 6.453 9.663 ( 0.000 -2.214 -5.044) 5.509 10.104 ( 0.000 -4.509 3.503) 5.710 10.196 ( 0.000 -5.671 3.335) 6.579 10.261 ( 0.000 -5.605 -3.760) 6.750 10.377 ( 0.000 -11.602 -5.412) 12.802 ======================= Grid point 116 (44/60) ======================= q-point: ( 0.25 0.29 0.38) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.46e-03 1.46e-03 1.46e-03 1.46e-03 1.46e-03 1.46e-03 1.46e-03 1.46e-03 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.98e-04 5.98e-04 5.98e-04 5.98e-04 Number of triplets: 112 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.472 ( 3.975 7.737 11.812) 14.669 1.645 ( 1.300 7.726 8.503) 11.562 1.717 ( -0.221 6.436 6.977) 9.494 1.752 ( 1.385 1.442 0.079) 2.001 1.830 ( -0.619 3.616 2.322) 4.342 1.838 ( -2.341 3.947 5.105) 6.864 1.951 ( -1.381 4.576 0.145) 4.782 1.969 ( -2.241 2.440 -2.535) 4.172 2.304 ( -0.238 0.964 2.016) 2.247 2.332 ( -0.529 0.926 3.005) 3.189 2.401 ( -2.367 2.532 1.963) 3.983 2.420 ( -1.565 0.887 3.469) 3.908 2.482 ( -0.013 3.528 2.476) 4.310 2.537 ( -0.873 2.315 2.864) 3.785 2.567 ( 1.717 2.008 1.031) 2.836 2.585 ( -0.829 2.755 -5.076) 5.834 2.636 ( 4.297 1.519 -2.171) 5.048 2.689 ( 1.456 3.539 2.523) 4.583 2.805 ( -1.932 7.225 2.145) 7.781 2.831 ( -1.876 2.937 -7.408) 8.187 3.076 ( 0.836 -8.617 -3.166) 9.218 3.135 ( -1.412 -5.192 -4.156) 6.799 3.209 ( 1.653 -4.680 -5.509) 7.415 3.225 ( 1.282 -3.472 -6.066) 7.106 3.460 ( 1.655 0.808 0.337) 1.873 3.478 ( 0.378 0.976 0.158) 1.058 3.537 ( -0.871 1.121 0.817) 1.638 3.570 ( -1.705 -0.373 -0.307) 1.772 3.730 ( 1.231 7.844 3.145) 8.540 3.802 ( 1.742 7.758 1.152) 8.034 3.872 ( -0.771 2.734 1.234) 3.097 3.962 ( -3.416 5.998 2.071) 7.206 4.022 ( 0.267 2.107 -1.382) 2.534 4.059 ( -2.050 1.378 1.914) 3.125 4.141 ( -0.072 -0.213 0.028) 0.226 4.188 ( -0.742 -0.092 0.300) 0.806 4.319 ( 4.863 0.924 0.386) 4.965 4.442 ( 1.024 2.831 -1.130) 3.216 4.508 ( 3.909 -1.791 1.059) 4.428 4.578 ( 1.307 -1.797 1.719) 2.810 4.622 ( -1.118 -6.063 1.008) 6.247 4.707 ( 0.154 -3.344 1.015) 3.498 4.738 ( -3.115 -0.739 -1.367) 3.481 4.814 ( -2.782 -2.803 -1.135) 4.109 5.180 ( 0.814 3.522 0.699) 3.682 5.203 ( -0.051 2.831 -0.390) 2.858 5.384 ( 3.418 -6.198 4.169) 8.215 5.560 ( -3.994 -8.192 -0.503) 9.127 5.670 ( 0.295 -1.754 -1.103) 2.093 5.794 ( -3.623 -1.379 -4.291) 5.783 5.891 ( 4.396 -8.971 -7.464) 12.470 6.024 ( -1.460 -6.653 -7.672) 10.259 6.537 ( 2.472 2.869 1.991) 4.279 6.605 ( -1.294 2.688 0.522) 3.029 6.617 ( -1.756 3.134 -0.074) 3.593 6.660 ( -1.148 2.772 -2.818) 4.117 6.883 ( 0.749 6.666 5.750) 8.835 6.990 ( -4.693 4.459 0.051) 6.474 7.122 ( -2.913 -0.034 -3.549) 4.591 7.207 ( -2.806 -1.659 -5.726) 6.589 7.431 ( 7.059 -1.752 1.721) 7.474 7.514 ( 5.221 -2.362 -0.950) 5.809 7.845 ( 1.319 -7.461 5.431) 9.322 7.987 ( -4.219 -8.311 -0.119) 9.321 8.184 ( 2.771 2.965 -0.559) 4.097 8.203 ( 1.141 2.682 -1.643) 3.346 8.368 ( 1.500 3.496 2.399) 4.497 8.438 ( -0.589 1.500 -0.371) 1.654 8.498 ( 0.659 5.564 -1.591) 5.824 8.542 ( -1.022 2.670 0.293) 2.874 8.637 ( 1.622 0.454 2.877) 3.334 8.644 ( 2.426 -0.290 1.916) 3.105 8.772 ( -0.297 5.075 0.598) 5.118 8.848 ( 0.931 -2.715 0.879) 3.001 8.902 ( -1.587 4.329 -7.131) 8.491 9.065 ( 5.941 4.911 -4.627) 8.990 9.190 ( -11.383 -2.074 -4.402) 12.379 9.325 ( -5.442 -0.547 -5.280) 7.602 9.586 ( 7.632 -9.326 2.260) 12.261 9.730 ( 3.857 -10.640 -3.293) 11.787 10.091 ( -0.354 -2.587 2.506) 3.619 10.195 ( -0.489 -4.616 2.116) 5.101 10.252 ( -0.667 -5.553 -3.868) 6.800 10.331 ( -3.958 -8.946 -4.541) 10.785 ======================= Grid point 117 (45/60) ======================= q-point: (-0.50 0.29 0.38) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.46e-03 1.46e-03 1.46e-03 1.46e-03 1.46e-03 1.46e-03 1.46e-03 1.46e-03 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.98e-04 5.98e-04 5.98e-04 5.98e-04 Number of triplets: 84 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.579 ( -6.007 6.009 10.176) 13.257 1.579 ( 6.007 6.009 10.176) 13.257 1.764 ( -3.201 4.070 4.772) 7.041 1.764 ( 3.201 4.070 4.772) 7.041 1.806 ( -2.030 2.674 2.533) 4.205 1.806 ( 2.030 2.674 2.533) 4.205 1.937 ( -0.575 3.920 -1.426) 4.211 1.937 ( 0.575 3.920 -1.426) 4.211 2.314 ( -1.065 -0.380 1.839) 2.159 2.314 ( 1.065 -0.380 1.839) 2.159 2.386 ( -1.007 1.469 4.823) 5.141 2.386 ( 1.007 1.469 4.823) 5.141 2.499 ( -1.605 2.501 0.135) 2.975 2.499 ( 1.605 2.501 0.135) 2.975 2.589 ( -0.316 3.458 -2.430) 4.239 2.589 ( 0.316 3.458 -2.430) 4.239 2.706 ( -0.822 6.666 3.447) 7.549 2.706 ( 0.822 6.666 3.447) 7.549 2.785 ( -1.426 2.667 -4.883) 5.744 2.785 ( 1.426 2.667 -4.883) 5.744 3.102 ( -1.719 -6.706 -2.865) 7.492 3.102 ( 1.719 -6.706 -2.865) 7.492 3.236 ( -0.613 -4.434 -6.887) 8.214 3.236 ( 0.613 -4.434 -6.887) 8.214 3.481 ( -0.337 1.745 0.845) 1.968 3.481 ( 0.337 1.745 0.845) 1.968 3.536 ( -1.143 -0.071 0.500) 1.250 3.536 ( 1.143 -0.071 0.500) 1.250 3.783 ( -3.403 8.213 3.367) 9.507 3.783 ( 3.403 8.213 3.367) 9.507 3.893 ( -3.243 6.229 1.626) 7.208 3.893 ( 3.243 6.229 1.626) 7.208 4.038 ( -0.934 1.976 -0.482) 2.238 4.038 ( 0.934 1.976 -0.482) 2.238 4.154 ( -1.785 -0.672 1.258) 2.285 4.154 ( 1.785 -0.672 1.258) 2.285 4.411 ( -3.819 1.978 -2.131) 4.799 4.411 ( 3.819 1.978 -2.131) 4.799 4.578 ( -2.719 -7.255 3.285) 8.416 4.578 ( 2.719 -7.255 3.285) 8.416 4.654 ( -4.947 0.378 -1.286) 5.125 4.654 ( 4.947 0.378 -1.286) 5.125 4.745 ( -3.508 -3.493 -0.482) 4.974 4.745 ( 3.508 -3.493 -0.482) 4.974 5.197 ( -0.646 3.999 -0.121) 4.053 5.197 ( 0.646 3.999 -0.121) 4.053 5.470 ( -4.774 -7.789 2.049) 9.363 5.470 ( 4.774 -7.789 2.049) 9.363 5.710 ( -3.679 -0.327 -1.933) 4.169 5.710 ( 3.679 -0.327 -1.933) 4.169 5.976 ( -3.489 -8.252 -8.335) 12.237 5.976 ( 3.489 -8.252 -8.335) 12.237 6.589 ( -1.230 3.620 -0.053) 3.823 6.589 ( 1.230 3.620 -0.053) 3.823 6.609 ( -2.906 3.061 -0.925) 4.320 6.609 ( 2.906 3.061 -0.925) 4.320 6.915 ( -2.916 5.202 3.690) 7.013 6.915 ( 2.916 5.202 3.690) 7.013 7.133 ( -3.366 -1.686 -5.326) 6.522 7.133 ( 3.366 -1.686 -5.326) 6.522 7.542 ( -2.686 -2.615 1.673) 4.105 7.542 ( 2.686 -2.615 1.673) 4.105 7.900 ( -4.085 -8.517 2.170) 9.692 7.900 ( 4.085 -8.517 2.170) 9.692 8.217 ( -0.269 2.460 -1.495) 2.891 8.217 ( 0.269 2.460 -1.495) 2.891 8.407 ( -2.153 2.290 2.354) 3.927 8.407 ( 2.153 2.290 2.354) 3.927 8.518 ( -1.257 4.943 0.060) 5.101 8.518 ( 1.257 4.943 0.060) 5.101 8.661 ( -0.857 0.723 3.401) 3.581 8.661 ( 0.857 0.723 3.401) 3.581 8.817 ( -3.265 1.361 -4.324) 5.587 8.817 ( 3.265 1.361 -4.324) 5.587 8.976 ( -8.744 0.929 -3.355) 9.411 8.976 ( 8.744 0.929 -3.355) 9.411 9.197 ( -6.994 3.649 -5.505) 9.619 9.197 ( 6.994 3.649 -5.505) 9.619 9.721 ( -4.881 -14.619 1.385) 15.475 9.721 ( 4.881 -14.619 1.385) 15.475 10.138 ( -4.566 -2.444 -0.844) 5.247 10.138 ( 4.566 -2.444 -0.844) 5.247 10.265 ( -2.132 -5.349 -2.602) 6.319 10.265 ( 2.132 -5.349 -2.602) 6.319 ======================= Grid point 120 (46/60) ======================= q-point: ( 0.00 0.43 0.38) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.46e-03 1.46e-03 1.46e-03 1.46e-03 1.46e-03 1.46e-03 1.46e-03 1.46e-03 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.98e-04 5.98e-04 5.98e-04 5.98e-04 Number of triplets: 84 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.598 ( 0.000 7.179 7.622) 10.470 1.681 ( 0.000 -1.091 3.172) 3.354 1.787 ( 0.000 1.872 6.419) 6.686 1.805 ( 0.000 0.719 7.065) 7.102 1.936 ( 0.000 4.706 6.179) 7.767 1.944 ( 0.000 3.441 2.681) 4.362 2.016 ( 0.000 0.158 -0.709) 0.726 2.023 ( 0.000 0.291 4.489) 4.498 2.350 ( 0.000 2.787 2.165) 3.529 2.374 ( 0.000 1.494 2.549) 2.955 2.410 ( 0.000 -3.168 5.579) 6.416 2.420 ( 0.000 -3.248 2.840) 4.315 2.530 ( 0.000 0.650 6.077) 6.112 2.541 ( 0.000 -0.467 3.572) 3.602 2.602 ( 0.000 0.802 3.754) 3.839 2.603 ( 0.000 2.010 4.042) 4.514 2.656 ( 0.000 7.024 -4.703) 8.453 2.801 ( 0.000 4.824 -9.760) 10.887 2.881 ( 0.000 -3.954 -4.737) 6.170 2.944 ( 0.000 5.367 -8.082) 9.702 2.993 ( 0.000 3.123 -7.240) 7.885 3.028 ( 0.000 -4.781 -9.897) 10.991 3.099 ( 0.000 -4.485 -2.645) 5.207 3.144 ( 0.000 -3.320 -3.555) 4.864 3.459 ( 0.000 0.964 -0.040) 0.965 3.474 ( 0.000 -0.488 -0.274) 0.559 3.562 ( 0.000 0.697 -0.053) 0.699 3.577 ( 0.000 -0.805 -0.715) 1.077 3.864 ( 0.000 5.604 2.730) 6.233 3.879 ( 0.000 4.579 2.063) 5.022 3.911 ( 0.000 2.690 1.344) 3.007 4.009 ( 0.000 -4.701 2.635) 5.389 4.057 ( 0.000 -0.993 -2.750) 2.924 4.072 ( 0.000 -0.641 -0.996) 1.185 4.202 ( 0.000 4.784 6.191) 7.825 4.258 ( 0.000 7.867 0.751) 7.903 4.323 ( 0.000 3.945 -4.279) 5.821 4.328 ( 0.000 -7.362 2.758) 7.862 4.484 ( 0.000 -6.925 2.201) 7.266 4.503 ( 0.000 -6.074 -2.669) 6.634 4.590 ( 0.000 7.517 4.342) 8.681 4.678 ( 0.000 -1.869 1.584) 2.450 4.779 ( 0.000 0.784 -0.610) 0.994 4.798 ( 0.000 -1.696 -0.959) 1.948 5.209 ( 0.000 1.257 0.058) 1.259 5.221 ( 0.000 0.178 -0.560) 0.587 5.313 ( 0.000 1.702 -1.163) 2.062 5.429 ( 0.000 -9.356 -4.222) 10.264 5.631 ( 0.000 -0.968 -0.919) 1.335 5.658 ( 0.000 -3.913 -5.102) 6.430 5.860 ( 0.000 1.418 -6.125) 6.286 5.923 ( 0.000 -4.976 -8.821) 10.128 6.570 ( 0.000 2.827 3.066) 4.170 6.615 ( 0.000 -1.645 2.817) 3.262 6.692 ( 0.000 1.271 -2.641) 2.930 6.693 ( 0.000 1.306 -0.785) 1.524 7.032 ( 0.000 6.244 2.754) 6.825 7.106 ( 0.000 -1.785 -0.439) 1.838 7.182 ( 0.000 0.621 -2.760) 2.829 7.210 ( 0.000 -0.358 -3.672) 3.689 7.364 ( 0.000 4.376 3.147) 5.390 7.449 ( 0.000 -0.023 0.055) 0.059 7.745 ( 0.000 -0.063 5.885) 5.885 7.856 ( 0.000 -9.055 0.836) 9.094 8.261 ( 0.000 7.121 0.696) 7.155 8.263 ( 0.000 4.811 0.613) 4.850 8.359 ( 0.000 -3.235 3.897) 5.065 8.387 ( 0.000 -4.547 1.510) 4.791 8.592 ( 0.000 1.488 -1.253) 1.946 8.607 ( 0.000 0.571 0.705) 0.907 8.647 ( 0.000 4.842 0.036) 4.842 8.669 ( 0.000 7.382 -3.139) 8.021 8.774 ( 0.000 -5.857 1.215) 5.981 8.812 ( 0.000 -3.725 2.821) 4.672 8.999 ( 0.000 1.237 -3.938) 4.127 9.000 ( 0.000 -0.660 -7.257) 7.287 9.215 ( 0.000 -5.583 -5.876) 8.106 9.220 ( 0.000 -5.146 -4.268) 6.685 9.515 ( 0.000 6.352 1.930) 6.638 9.627 ( 0.000 -3.938 -0.600) 3.984 10.082 ( 0.000 2.473 -0.353) 2.498 10.128 ( 0.000 -0.741 -1.059) 1.293 10.147 ( 0.000 -4.743 -2.948) 5.585 10.201 ( 0.000 -6.909 -4.113) 8.040 ======================= Grid point 121 (47/60) ======================= q-point: ( 0.25 0.43 0.38) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.46e-03 1.46e-03 1.46e-03 1.46e-03 1.46e-03 1.46e-03 1.46e-03 1.46e-03 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.98e-04 5.98e-04 5.98e-04 5.98e-04 Number of triplets: 112 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.619 ( 2.229 6.641 7.335) 10.142 1.700 ( 1.596 -1.044 3.160) 3.691 1.771 ( -2.275 0.806 6.480) 6.915 1.780 ( -1.416 0.328 4.896) 5.107 1.923 ( -1.501 4.073 2.995) 5.274 1.932 ( -0.623 4.461 6.635) 8.019 1.986 ( -2.174 -0.090 -0.159) 2.182 2.002 ( -1.851 -0.288 3.894) 4.321 2.332 ( -1.164 2.235 3.252) 4.114 2.346 ( -1.916 1.016 4.429) 4.931 2.381 ( -2.072 -2.136 4.536) 5.425 2.389 ( -1.724 -2.967 6.475) 7.328 2.542 ( 0.884 1.412 3.505) 3.881 2.567 ( 0.346 0.897 1.595) 1.862 2.586 ( 0.555 1.544 3.320) 3.703 2.627 ( 0.164 -0.765 2.647) 2.760 2.718 ( 5.554 7.190 -5.485) 10.613 2.848 ( 4.072 6.069 -8.685) 11.351 2.892 ( 1.006 -2.962 -5.209) 6.076 2.912 ( -2.613 4.062 -6.492) 8.091 2.984 ( -0.936 4.233 -5.685) 7.149 3.037 ( -0.307 -2.875 -7.759) 8.281 3.092 ( 0.344 -6.169 -3.459) 7.081 3.149 ( -0.107 -4.872 -5.324) 7.217 3.477 ( 1.546 0.812 -0.718) 1.888 3.489 ( 1.348 -0.193 -0.534) 1.463 3.549 ( -1.283 0.393 -0.758) 1.541 3.561 ( -1.493 -0.446 -0.868) 1.784 3.873 ( 1.719 6.243 3.784) 7.500 3.923 ( 2.938 3.990 3.432) 6.027 3.924 ( 1.044 2.622 2.232) 3.598 3.990 ( -1.138 -2.844 3.362) 4.548 4.074 ( 2.364 2.397 -1.747) 3.793 4.108 ( 0.442 -0.027 1.376) 1.446 4.165 ( -0.601 4.700 0.121) 4.740 4.240 ( -3.987 1.647 1.807) 4.677 4.319 ( 3.478 0.942 0.807) 3.693 4.393 ( 2.381 -2.329 -0.925) 3.457 4.445 ( -2.114 -5.539 2.323) 6.368 4.490 ( -1.564 -5.755 -1.334) 6.111 4.623 ( 2.307 4.042 1.634) 4.932 4.670 ( -0.261 -1.174 1.065) 1.606 4.736 ( -3.581 0.522 -0.263) 3.629 4.766 ( -3.011 -2.056 -1.115) 3.813 5.236 ( 2.319 1.654 -0.414) 2.879 5.238 ( 1.504 1.119 -0.665) 1.989 5.315 ( 0.196 -0.119 -0.695) 0.732 5.399 ( -2.623 -7.421 -2.757) 8.340 5.653 ( 2.530 0.687 -2.192) 3.418 5.714 ( 4.566 -5.651 -6.291) 9.610 5.819 ( -3.723 1.664 -5.486) 6.835 5.895 ( -2.827 -5.772 -8.565) 10.708 6.593 ( 2.231 2.519 2.419) 4.144 6.625 ( 0.953 -0.515 1.928) 2.211 6.673 ( -1.119 2.333 -1.293) 2.893 6.695 ( -0.865 0.323 -1.432) 1.704 7.014 ( -1.048 5.824 2.396) 6.385 7.066 ( -2.993 1.938 0.198) 3.571 7.115 ( -3.304 0.045 -1.573) 3.659 7.161 ( -4.348 -3.006 -3.426) 6.299 7.455 ( 6.749 4.441 2.563) 8.476 7.526 ( 5.491 0.578 -0.269) 5.528 7.720 ( -2.135 -2.596 5.128) 6.132 7.812 ( -4.076 -8.804 0.797) 9.734 8.275 ( 1.057 4.969 0.445) 5.100 8.280 ( 1.244 5.804 0.650) 5.971 8.367 ( 0.720 -3.110 3.586) 4.801 8.390 ( 0.006 -4.311 1.404) 4.534 8.598 ( 0.708 2.722 0.065) 2.813 8.628 ( -0.834 4.526 0.953) 4.700 8.637 ( 2.302 -0.753 1.600) 2.903 8.718 ( 2.617 7.767 -0.214) 8.199 8.739 ( -0.936 -5.958 -0.601) 6.061 8.844 ( 1.862 -1.264 0.446) 2.294 8.938 ( -2.845 0.401 -6.188) 6.822 9.012 ( -2.061 -5.852 -6.711) 9.139 9.232 ( 2.485 1.970 -3.089) 4.427 9.271 ( 4.193 -2.328 -3.972) 6.227 9.484 ( -2.848 0.885 0.869) 3.107 9.573 ( -4.917 -6.144 -1.301) 7.976 10.093 ( 1.135 2.570 -0.934) 2.961 10.131 ( 0.219 -1.649 -0.916) 1.899 10.155 ( 0.569 -3.112 -3.176) 4.483 10.193 ( -0.819 -5.672 -3.529) 6.730 ======================= Grid point 122 (48/60) ======================= q-point: (-0.50 0.43 0.38) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.46e-03 1.46e-03 1.46e-03 1.46e-03 1.46e-03 1.46e-03 1.46e-03 1.46e-03 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.98e-04 5.98e-04 5.98e-04 5.98e-04 Number of triplets: 84 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.684 ( -3.788 4.632 6.553) 8.874 1.684 ( 3.788 4.632 6.553) 8.874 1.754 ( -1.599 -2.448 2.921) 4.133 1.754 ( 1.599 -2.448 2.921) 4.133 1.912 ( -0.801 4.878 5.149) 7.138 1.912 ( 0.801 4.878 5.149) 7.138 1.970 ( -0.815 -0.811 2.280) 2.553 1.970 ( 0.815 -0.811 2.280) 2.553 2.322 ( -0.337 1.497 4.800) 5.039 2.322 ( 0.337 1.497 4.800) 5.039 2.364 ( -0.430 -2.409 6.356) 6.811 2.364 ( 0.430 -2.409 6.356) 6.811 2.559 ( -0.856 3.306 1.674) 3.803 2.559 ( 0.856 3.306 1.674) 3.803 2.610 ( -1.510 -1.324 1.262) 2.371 2.610 ( 1.510 -1.324 1.262) 2.371 2.831 ( -5.092 5.649 -5.857) 9.599 2.831 ( 5.092 5.649 -5.857) 9.599 2.910 ( -0.946 4.206 -6.631) 7.909 2.910 ( 0.946 4.206 -6.631) 7.909 2.993 ( -2.789 -0.304 -3.901) 4.805 2.993 ( 2.789 -0.304 -3.901) 4.805 3.126 ( -2.086 -7.073 -6.154) 9.605 3.126 ( 2.086 -7.073 -6.154) 9.605 3.510 ( -1.152 1.100 -1.411) 2.128 3.510 ( 1.152 1.100 -1.411) 2.128 3.528 ( -1.141 -0.640 -0.823) 1.545 3.528 ( 1.141 -0.640 -0.823) 1.545 3.918 ( -1.999 5.258 3.778) 6.776 3.918 ( 1.999 5.258 3.778) 6.776 3.970 ( -1.656 0.871 5.641) 5.943 3.970 ( 1.656 0.871 5.641) 5.943 4.110 ( -0.215 4.529 -1.117) 4.670 4.110 ( 0.215 4.529 -1.117) 4.670 4.172 ( -1.681 0.712 0.951) 2.059 4.172 ( 1.681 0.712 0.951) 2.059 4.391 ( -2.677 -1.833 0.240) 3.253 4.391 ( 2.677 -1.833 0.240) 3.253 4.445 ( -2.259 -5.582 0.276) 6.028 4.445 ( 2.259 -5.582 0.276) 6.028 4.670 ( -2.464 1.208 -0.358) 2.767 4.670 ( 2.464 1.208 -0.358) 2.767 4.698 ( -2.979 -1.536 -0.091) 3.353 4.698 ( 2.979 -1.536 -0.091) 3.353 5.263 ( -0.480 3.143 -1.132) 3.375 5.263 ( 0.480 3.143 -1.132) 3.375 5.340 ( -2.764 -5.177 -0.644) 5.905 5.340 ( 2.764 -5.177 -0.644) 5.905 5.726 ( -4.413 2.426 -4.331) 6.642 5.726 ( 4.413 2.426 -4.331) 6.642 5.817 ( -4.639 -6.944 -7.568) 11.270 5.817 ( 4.639 -6.944 -7.568) 11.270 6.645 ( -1.709 1.919 0.382) 2.598 6.645 ( 1.709 1.919 0.382) 2.598 6.655 ( -2.253 1.083 0.172) 2.506 6.655 ( 2.253 1.083 0.172) 2.506 7.019 ( -1.564 4.874 1.190) 5.256 7.019 ( 1.564 4.874 1.190) 5.256 7.093 ( -1.516 -2.703 -2.098) 3.742 7.093 ( 1.516 -2.703 -2.098) 3.742 7.567 ( -3.213 5.299 1.931) 6.490 7.567 ( 3.213 5.299 1.931) 6.490 7.721 ( -3.813 -9.320 1.753) 10.222 7.721 ( 3.813 -9.320 1.753) 10.222 8.291 ( -0.285 4.922 0.502) 4.956 8.291 ( 0.285 4.922 0.502) 4.956 8.382 ( -0.706 -3.586 2.195) 4.263 8.382 ( 0.706 -3.586 2.195) 4.263 8.614 ( -0.711 3.799 1.475) 4.137 8.614 ( 0.711 3.799 1.475) 4.137 8.682 ( -2.316 -1.633 3.558) 4.548 8.682 ( 2.316 -1.633 3.558) 4.548 8.823 ( -4.435 3.818 -4.480) 7.370 8.823 ( 4.435 3.818 -4.480) 7.370 8.942 ( -3.541 -5.363 -5.129) 8.223 8.942 ( 3.541 -5.363 -5.129) 8.223 9.304 ( -2.880 7.222 -2.073) 8.047 9.304 ( 2.880 7.222 -2.073) 8.047 9.470 ( -3.737 -10.244 -1.601) 11.021 9.470 ( 3.737 -10.244 -1.601) 11.021 10.121 ( -1.312 0.954 -1.783) 2.411 10.121 ( 1.312 0.954 -1.783) 2.411 10.172 ( -1.137 -3.966 -2.603) 4.878 10.172 ( 1.137 -3.966 -2.603) 4.878 ======================= Grid point 140 (49/60) ======================= q-point: ( 0.00 0.00 -0.50) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.46e-03 1.46e-03 1.46e-03 1.46e-03 1.46e-03 1.46e-03 1.46e-03 1.46e-03 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.98e-04 5.98e-04 5.98e-04 5.98e-04 Number of triplets: 36 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.467 ( 0.000 0.000 -10.935) 10.935 1.467 ( 0.000 0.000 10.935) 10.935 1.533 ( 0.000 0.000 -11.104) 11.104 1.533 ( 0.000 0.000 11.104) 11.104 1.717 ( 0.000 0.000 -4.187) 4.187 1.717 ( 0.000 0.000 4.187) 4.187 1.925 ( 0.000 0.000 -4.199) 4.199 1.925 ( 0.000 0.000 4.199) 4.199 2.085 ( 0.000 0.000 -0.629) 0.629 2.085 ( 0.000 0.000 0.629) 0.629 2.393 ( 0.000 0.000 -1.750) 1.750 2.393 ( 0.000 0.000 1.750) 1.750 2.429 ( 0.000 0.000 -9.742) 9.742 2.429 ( 0.000 0.000 9.742) 9.742 2.522 ( 0.000 0.000 -4.732) 4.732 2.522 ( 0.000 0.000 4.732) 4.732 2.779 ( 0.000 0.000 -0.896) 0.896 2.779 ( 0.000 0.000 0.896) 0.896 2.797 ( 0.000 0.000 -1.589) 1.589 2.797 ( 0.000 0.000 1.589) 1.589 3.217 ( 0.000 0.000 -3.634) 3.634 3.217 ( 0.000 0.000 3.634) 3.634 3.312 ( 0.000 0.000 -1.803) 1.803 3.312 ( 0.000 0.000 1.803) 1.803 3.504 ( 0.000 0.000 -1.087) 1.087 3.504 ( 0.000 0.000 1.087) 1.087 3.507 ( 0.000 0.000 -0.596) 0.596 3.507 ( 0.000 0.000 0.596) 0.596 3.628 ( 0.000 0.000 -1.931) 1.931 3.628 ( 0.000 0.000 1.931) 1.931 3.737 ( 0.000 0.000 -0.351) 0.351 3.737 ( 0.000 0.000 0.351) 0.351 4.099 ( 0.000 0.000 -5.095) 5.095 4.099 ( 0.000 0.000 5.095) 5.095 4.184 ( 0.000 0.000 -4.193) 4.193 4.184 ( 0.000 0.000 4.193) 4.193 4.238 ( 0.000 0.000 -3.780) 3.780 4.238 ( 0.000 0.000 3.780) 3.780 4.498 ( 0.000 0.000 -9.315) 9.315 4.498 ( 0.000 0.000 9.315) 9.315 4.832 ( 0.000 0.000 -2.407) 2.407 4.832 ( 0.000 0.000 2.407) 2.407 4.834 ( 0.000 0.000 -1.002) 1.002 4.834 ( 0.000 0.000 1.002) 1.002 5.116 ( 0.000 0.000 -0.619) 0.619 5.116 ( 0.000 0.000 0.619) 0.619 5.719 ( 0.000 0.000 -1.545) 1.545 5.719 ( 0.000 0.000 1.545) 1.545 5.809 ( 0.000 0.000 -12.701) 12.701 5.809 ( 0.000 0.000 12.701) 12.701 6.100 ( 0.000 0.000 -4.856) 4.856 6.100 ( 0.000 0.000 4.856) 4.856 6.502 ( 0.000 0.000 -3.490) 3.490 6.502 ( 0.000 0.000 3.490) 3.490 6.582 ( 0.000 0.000 -4.733) 4.733 6.582 ( 0.000 0.000 4.733) 4.733 6.833 ( 0.000 0.000 -9.417) 9.417 6.833 ( 0.000 0.000 9.417) 9.417 7.154 ( 0.000 0.000 -0.059) 0.059 7.154 ( 0.000 0.000 0.059) 0.059 7.452 ( 0.000 0.000 -5.968) 5.968 7.452 ( 0.000 0.000 5.968) 5.968 7.971 ( 0.000 0.000 -0.786) 0.786 7.971 ( 0.000 0.000 0.786) 0.786 8.183 ( 0.000 0.000 -5.999) 5.999 8.183 ( 0.000 0.000 5.999) 5.999 8.355 ( 0.000 0.000 -4.374) 4.374 8.355 ( 0.000 0.000 4.374) 4.374 8.450 ( 0.000 0.000 -3.886) 3.886 8.450 ( 0.000 0.000 3.886) 3.886 8.581 ( 0.000 0.000 -2.030) 2.030 8.581 ( 0.000 0.000 2.030) 2.030 8.717 ( 0.000 0.000 -0.322) 0.322 8.717 ( 0.000 0.000 0.322) 0.322 8.853 ( 0.000 0.000 -9.059) 9.059 8.853 ( 0.000 0.000 9.059) 9.059 9.286 ( 0.000 0.000 -3.560) 3.560 9.286 ( 0.000 0.000 3.560) 3.560 9.754 ( 0.000 0.000 -3.078) 3.078 9.754 ( 0.000 0.000 3.078) 3.078 10.312 ( 0.000 0.000 -3.398) 3.398 10.312 ( 0.000 0.000 3.398) 3.398 10.570 ( 0.000 0.000 -7.746) 7.746 10.570 ( 0.000 0.000 7.746) 7.746 ======================= Grid point 142 (50/60) ======================= q-point: ( 0.25 0.00 -0.50) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.46e-03 1.46e-03 1.46e-03 1.46e-03 1.46e-03 1.46e-03 1.46e-03 1.46e-03 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.98e-04 5.98e-04 5.98e-04 5.98e-04 Number of triplets: 40 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.497 ( 2.702 0.000 -9.482) 9.860 1.497 ( 2.702 0.000 9.482) 9.860 1.624 ( 8.278 0.000 -9.419) 12.539 1.624 ( 8.278 0.000 9.419) 12.539 1.689 ( -2.562 0.000 -4.823) 5.461 1.689 ( -2.562 0.000 4.823) 5.461 1.903 ( -2.566 0.000 -2.840) 3.827 1.903 ( -2.566 0.000 2.840) 3.827 2.093 ( 0.598 0.000 -0.492) 0.775 2.093 ( 0.598 0.000 0.492) 0.775 2.390 ( -3.838 0.000 -7.791) 8.685 2.390 ( -3.838 0.000 7.791) 8.685 2.394 ( 0.120 0.000 -1.052) 1.058 2.394 ( 0.120 0.000 1.052) 1.058 2.494 ( -1.668 0.000 -2.955) 3.393 2.494 ( -1.668 0.000 2.955) 3.393 2.771 ( -0.697 0.000 -0.792) 1.055 2.771 ( -0.697 0.000 0.792) 1.055 2.805 ( 0.567 0.000 -0.841) 1.014 2.805 ( 0.567 0.000 0.841) 1.014 3.251 ( 2.976 0.000 -2.726) 4.036 3.251 ( 2.976 0.000 2.726) 4.036 3.331 ( 1.656 0.000 -2.007) 2.602 3.331 ( 1.656 0.000 2.007) 2.602 3.508 ( 0.062 0.000 -0.474) 0.478 3.508 ( 0.062 0.000 0.474) 0.478 3.513 ( 0.813 0.000 -1.494) 1.701 3.513 ( 0.813 0.000 1.494) 1.701 3.589 ( -3.154 0.000 -2.442) 3.989 3.589 ( -3.154 0.000 2.442) 3.989 3.684 ( -4.384 0.000 -0.370) 4.400 3.684 ( -4.384 0.000 0.370) 4.400 4.095 ( -0.276 0.000 -3.191) 3.203 4.095 ( -0.276 0.000 3.191) 3.203 4.196 ( 0.766 0.000 -3.676) 3.755 4.196 ( 0.766 0.000 3.676) 3.755 4.248 ( 0.695 0.000 -2.559) 2.651 4.248 ( 0.695 0.000 2.559) 2.651 4.519 ( 1.637 0.000 -6.187) 6.400 4.519 ( 1.637 0.000 6.187) 6.400 4.825 ( -0.517 0.000 -1.908) 1.977 4.825 ( -0.517 0.000 1.908) 1.977 4.858 ( 1.989 0.000 -1.073) 2.260 4.858 ( 1.989 0.000 1.073) 2.260 5.093 ( -1.977 0.000 -1.178) 2.301 5.093 ( -1.977 0.000 1.178) 2.301 5.686 ( -2.557 0.000 -1.048) 2.763 5.686 ( -2.557 0.000 1.048) 2.763 5.831 ( 1.748 0.000 -9.612) 9.769 5.831 ( 1.748 0.000 9.612) 9.769 6.091 ( -0.792 0.000 -4.123) 4.199 6.091 ( -0.792 0.000 4.123) 4.199 6.500 ( -0.135 0.000 -2.478) 2.482 6.500 ( -0.135 0.000 2.478) 2.482 6.523 ( -4.223 0.000 -1.365) 4.438 6.523 ( -4.223 0.000 1.365) 4.438 6.876 ( 3.584 0.000 -3.557) 5.050 6.876 ( 3.584 0.000 3.557) 5.050 7.076 ( -4.838 0.000 -4.763) 6.790 7.076 ( -4.838 0.000 4.763) 6.790 7.620 ( 11.458 0.000 -4.922) 12.470 7.620 ( 11.458 0.000 4.922) 12.470 7.973 ( 0.147 0.000 -0.560) 0.578 7.973 ( 0.147 0.000 0.560) 0.578 8.220 ( 3.629 0.000 -5.645) 6.711 8.220 ( 3.629 0.000 5.645) 6.711 8.353 ( -0.144 0.000 -3.084) 3.087 8.353 ( -0.144 0.000 3.084) 3.087 8.419 ( -3.281 0.000 -2.411) 4.072 8.419 ( -3.281 0.000 2.411) 4.072 8.569 ( -0.962 0.000 -1.569) 1.840 8.569 ( -0.962 0.000 1.569) 1.840 8.724 ( 0.608 0.000 -0.360) 0.706 8.724 ( 0.608 0.000 0.360) 0.706 8.853 ( -0.011 0.000 -6.398) 6.398 8.853 ( -0.011 0.000 6.398) 6.398 9.182 ( -7.336 0.000 -2.388) 7.715 9.182 ( -7.336 0.000 2.388) 7.715 9.905 ( 12.297 0.000 -4.406) 13.063 9.905 ( 12.297 0.000 4.406) 13.063 10.297 ( -2.157 0.000 -3.615) 4.209 10.297 ( -2.157 0.000 3.615) 4.209 10.494 ( -6.542 0.000 -6.199) 9.013 10.494 ( -6.542 0.000 6.199) 9.013 ======================= Grid point 144 (51/60) ======================= q-point: (-0.50 0.00 -0.50) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.46e-03 1.46e-03 1.46e-03 1.46e-03 1.46e-03 1.46e-03 1.46e-03 1.46e-03 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.98e-04 5.98e-04 5.98e-04 5.98e-04 Number of triplets: 32 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.540 ( -0.000 0.000 0.000) 0.000 1.540 ( 0.000 0.000 0.000) 0.000 1.648 ( -0.000 0.000 0.000) 0.000 1.648 ( 0.000 0.000 0.000) 0.000 1.793 ( -0.000 0.000 -0.000) 0.000 1.793 ( 0.000 0.000 0.000) 0.000 1.809 ( -0.000 0.000 -0.000) 0.000 1.809 ( 0.000 0.000 0.000) 0.000 2.100 ( 0.000 0.000 0.000) 0.000 2.100 ( 0.000 0.000 0.000) 0.000 2.333 ( 0.000 0.000 0.000) 0.000 2.333 ( 0.000 0.000 0.000) 0.000 2.396 ( 0.000 0.000 0.000) 0.000 2.396 ( 0.000 0.000 0.000) 0.000 2.478 ( 0.000 0.000 0.000) 0.000 2.478 ( 0.000 0.000 0.000) 0.000 2.762 ( 0.000 0.000 0.000) 0.000 2.762 ( 0.000 0.000 0.000) 0.000 2.811 ( 0.000 0.000 0.000) 0.000 2.811 ( 0.000 0.000 0.000) 0.000 3.294 ( -0.000 0.000 0.000) 0.000 3.294 ( 0.000 0.000 0.000) 0.000 3.354 ( 0.000 0.000 0.000) 0.000 3.354 ( 0.000 0.000 0.000) 0.000 3.510 ( 0.000 0.000 0.000) 0.000 3.510 ( 0.000 0.000 0.000) 0.000 3.530 ( 0.000 0.000 0.000) 0.000 3.530 ( 0.000 0.000 0.000) 0.000 3.542 ( 0.000 0.000 -0.000) 0.000 3.542 ( 0.000 0.000 0.000) 0.000 3.624 ( 0.000 0.000 0.000) 0.000 3.624 ( 0.000 0.000 0.000) 0.000 4.092 ( 0.000 0.000 0.000) 0.000 4.092 ( 0.000 0.000 0.000) 0.000 4.204 ( 0.000 0.000 0.000) 0.000 4.204 ( 0.000 0.000 0.000) 0.000 4.256 ( 0.000 0.000 0.000) 0.000 4.256 ( 0.000 0.000 0.000) 0.000 4.540 ( 0.000 0.000 0.000) 0.000 4.540 ( -0.000 0.000 0.000) 0.000 4.819 ( 0.000 0.000 0.000) 0.000 4.819 ( 0.000 0.000 0.000) 0.000 4.886 ( 0.000 0.000 0.000) 0.000 4.886 ( 0.000 0.000 0.000) 0.000 5.065 ( 0.000 0.000 0.000) 0.000 5.065 ( 0.000 0.000 0.000) 0.000 5.654 ( 0.000 0.000 0.000) 0.000 5.654 ( 0.000 0.000 0.000) 0.000 5.854 ( 0.000 0.000 0.000) 0.000 5.854 ( 0.000 0.000 0.000) 0.000 6.080 ( 0.000 0.000 0.000) 0.000 6.080 ( 0.000 0.000 0.000) 0.000 6.474 ( 0.000 0.000 0.000) 0.000 6.474 ( 0.000 0.000 0.000) 0.000 6.498 ( 0.000 0.000 0.000) 0.000 6.498 ( 0.000 0.000 0.000) 0.000 6.934 ( 0.000 0.000 -0.000) 0.000 6.934 ( 0.000 0.000 0.000) 0.000 7.010 ( 0.000 0.000 0.000) 0.000 7.010 ( -0.000 0.000 0.000) 0.000 7.755 ( -0.000 0.000 0.000) 0.000 7.755 ( 0.000 0.000 0.000) 0.000 7.975 ( 0.000 0.000 0.000) 0.000 7.975 ( 0.000 0.000 0.000) 0.000 8.310 ( -0.000 0.000 -0.000) 0.000 8.310 ( 0.000 0.000 -0.000) 0.000 8.332 ( -0.000 0.000 0.000) 0.000 8.332 ( 0.000 0.000 0.000) 0.000 8.351 ( 0.000 0.000 0.000) 0.000 8.351 ( 0.000 0.000 0.000) 0.000 8.557 ( 0.000 0.000 0.000) 0.000 8.557 ( 0.000 0.000 0.000) 0.000 8.733 ( 0.000 0.000 0.000) 0.000 8.733 ( 0.000 0.000 0.000) 0.000 8.853 ( 0.000 0.000 0.000) 0.000 8.853 ( 0.000 0.000 0.000) 0.000 9.094 ( 0.000 0.000 0.000) 0.000 9.094 ( 0.000 0.000 0.000) 0.000 10.133 ( -0.000 0.000 0.000) 0.000 10.133 ( 0.000 0.000 0.000) 0.000 10.191 ( -0.000 0.000 -0.000) 0.000 10.191 ( 0.000 0.000 -0.000) 0.000 10.410 ( -0.000 0.000 0.000) 0.000 10.410 ( 0.000 0.000 0.000) 0.000 ======================= Grid point 150 (52/60) ======================= q-point: ( 0.00 0.14 -0.50) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.46e-03 1.46e-03 1.46e-03 1.46e-03 1.46e-03 1.46e-03 1.46e-03 1.46e-03 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.98e-04 5.98e-04 5.98e-04 5.98e-04 Number of triplets: 54 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.559 ( 0.000 3.544 -7.052) 7.892 1.559 ( 0.000 3.544 7.052) 7.892 1.584 ( 0.000 9.641 -6.175) 11.449 1.584 ( 0.000 9.641 6.175) 11.449 1.773 ( 0.000 5.079 -3.617) 6.236 1.773 ( 0.000 5.079 3.617) 6.236 1.931 ( 0.000 0.847 -3.480) 3.582 1.931 ( 0.000 0.847 3.480) 3.582 2.180 ( 0.000 8.881 -0.324) 8.887 2.180 ( 0.000 8.881 0.324) 8.887 2.398 ( 0.000 0.562 -1.572) 1.669 2.398 ( 0.000 0.562 1.572) 1.669 2.442 ( 0.000 1.449 -6.472) 6.632 2.442 ( 0.000 1.449 6.472) 6.632 2.530 ( 0.000 0.928 -3.768) 3.881 2.530 ( 0.000 0.928 3.768) 3.881 2.724 ( 0.000 -3.737 -1.170) 3.916 2.724 ( 0.000 -3.737 1.170) 3.916 2.823 ( 0.000 0.945 -3.199) 3.336 2.823 ( 0.000 0.945 3.199) 3.336 3.204 ( 0.000 -1.388 -2.562) 2.914 3.204 ( 0.000 -1.388 2.562) 2.914 3.230 ( 0.000 -7.712 -1.066) 7.786 3.230 ( 0.000 -7.712 1.066) 7.786 3.468 ( 0.000 -1.329 -0.607) 1.461 3.468 ( 0.000 -1.329 0.607) 1.461 3.551 ( 0.000 1.993 -1.356) 2.411 3.551 ( 0.000 1.993 1.356) 2.411 3.644 ( 0.000 3.722 -0.908) 3.831 3.644 ( 0.000 3.722 0.908) 3.831 3.833 ( 0.000 7.051 -2.166) 7.376 3.833 ( 0.000 7.051 2.166) 7.376 4.097 ( 0.000 -0.523 -5.549) 5.574 4.097 ( 0.000 -0.523 5.549) 5.574 4.148 ( 0.000 -2.010 -1.623) 2.583 4.148 ( 0.000 -2.010 1.623) 2.583 4.305 ( 0.000 4.552 -5.582) 7.203 4.305 ( 0.000 4.552 5.582) 7.203 4.482 ( 0.000 -0.618 -8.541) 8.563 4.482 ( 0.000 -0.618 8.541) 8.563 4.783 ( 0.000 -3.070 -0.460) 3.104 4.783 ( 0.000 -3.070 0.460) 3.104 4.839 ( 0.000 -1.477 -1.911) 2.415 4.839 ( 0.000 -1.477 1.911) 2.415 5.143 ( 0.000 2.465 -0.740) 2.574 5.143 ( 0.000 2.465 0.740) 2.574 5.699 ( 0.000 -4.830 -1.793) 5.152 5.699 ( 0.000 -4.830 1.794) 5.152 5.713 ( 0.000 -5.973 -9.108) 10.892 5.713 ( 0.000 -5.973 9.108) 10.892 6.041 ( 0.000 -5.695 -5.314) 7.789 6.041 ( 0.000 -5.695 5.314) 7.789 6.518 ( 0.000 1.896 -3.432) 3.921 6.518 ( 0.000 1.896 3.432) 3.921 6.613 ( 0.000 2.454 -2.927) 3.819 6.613 ( 0.000 2.454 2.927) 3.819 6.884 ( 0.000 4.767 -8.095) 9.394 6.884 ( 0.000 4.767 8.095) 9.394 7.157 ( 0.000 0.335 -0.355) 0.488 7.157 ( 0.000 0.335 0.355) 0.488 7.408 ( 0.000 -3.472 -3.872) 5.201 7.408 ( 0.000 -3.472 3.872) 5.201 8.021 ( 0.000 2.568 -3.567) 4.395 8.021 ( 0.000 2.568 3.567) 4.395 8.158 ( 0.000 -2.895 -4.192) 5.095 8.158 ( 0.000 -2.895 4.192) 5.095 8.284 ( 0.000 0.123 -1.096) 1.103 8.284 ( 0.000 0.123 1.096) 1.103 8.519 ( 0.000 0.460 -2.143) 2.191 8.519 ( 0.000 0.460 2.143) 2.191 8.649 ( 0.000 8.281 -0.938) 8.334 8.649 ( 0.000 8.281 0.938) 8.334 8.693 ( 0.000 -1.471 -1.665) 2.222 8.693 ( 0.000 -1.471 1.665) 2.222 8.896 ( 0.000 2.547 -3.908) 4.665 8.896 ( 0.000 2.547 3.908) 4.665 9.305 ( 0.000 2.081 -0.883) 2.261 9.305 ( 0.000 2.081 0.883) 2.261 9.688 ( 0.000 -6.687 -3.338) 7.474 9.688 ( 0.000 -6.687 3.338) 7.474 10.277 ( 0.000 -3.538 -3.630) 5.069 10.277 ( 0.000 -3.538 3.630) 5.069 10.470 ( 0.000 -9.163 -6.749) 11.380 10.470 ( 0.000 -9.163 6.749) 11.380 ======================= Grid point 152 (53/60) ======================= q-point: ( 0.25 0.14 -0.50) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.46e-03 1.46e-03 1.46e-03 1.46e-03 1.46e-03 1.46e-03 1.46e-03 1.46e-03 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.98e-04 5.98e-04 5.98e-04 5.98e-04 Number of triplets: 70 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.580 ( 2.571 6.075 -8.919) 11.094 1.580 ( 2.571 6.075 8.919) 11.094 1.660 ( 6.014 4.973 -7.234) 10.641 1.660 ( 6.014 4.973 7.234) 10.641 1.750 ( -1.819 5.457 -4.273) 7.165 1.750 ( -1.819 5.457 4.273) 7.165 1.906 ( -2.756 0.518 -2.156) 3.537 1.906 ( -2.756 0.518 2.156) 3.537 2.186 ( 0.491 8.651 -0.344) 8.672 2.186 ( 0.491 8.651 0.344) 8.672 2.394 ( -1.023 0.875 -3.049) 3.333 2.394 ( -1.023 0.875 3.049) 3.333 2.415 ( -1.843 1.764 -5.674) 6.221 2.415 ( -1.843 1.764 5.674) 6.221 2.503 ( -1.729 1.086 -2.406) 3.156 2.503 ( -1.729 1.086 2.406) 3.156 2.739 ( 1.034 -2.568 -1.881) 3.347 2.739 ( 1.034 -2.568 1.881) 3.347 2.814 ( -0.828 0.319 -2.546) 2.696 2.814 ( -0.828 0.319 2.546) 2.696 3.216 ( 1.114 -3.495 -2.039) 4.197 3.216 ( 1.114 -3.495 2.039) 4.197 3.244 ( 0.873 -7.354 -1.537) 7.563 3.244 ( 0.873 -7.354 1.537) 7.563 3.486 ( 1.512 -1.071 -0.667) 1.969 3.486 ( 1.512 -1.071 0.667) 1.969 3.541 ( -0.800 1.549 -1.446) 2.265 3.541 ( -0.800 1.549 1.446) 2.265 3.634 ( -0.293 5.827 -2.003) 6.169 3.634 ( -0.293 5.827 2.003) 6.169 3.791 ( -3.702 7.974 -1.620) 8.939 3.791 ( -3.702 7.974 1.620) 8.939 4.095 ( 0.071 -0.098 -3.941) 3.943 4.095 ( 0.071 -0.098 3.941) 3.943 4.153 ( 0.171 -2.885 -3.352) 4.426 4.153 ( 0.171 -2.885 3.352) 4.426 4.312 ( 0.465 4.659 -3.600) 5.906 4.312 ( 0.465 4.659 3.600) 5.906 4.512 ( 2.427 -0.181 -5.429) 5.949 4.512 ( 2.427 -0.181 5.429) 5.949 4.784 ( 0.035 -3.239 -0.555) 3.286 4.784 ( 0.035 -3.239 0.555) 3.286 4.836 ( -0.238 -2.887 -1.308) 3.178 4.836 ( -0.238 -2.887 1.308) 3.178 5.129 ( -1.049 3.260 -0.826) 3.523 5.129 ( -1.049 3.260 0.826) 3.523 5.655 ( -2.436 -4.192 -2.647) 5.524 5.655 ( -2.436 -4.192 2.647) 5.524 5.754 ( 2.238 -5.872 -8.338) 10.441 5.754 ( 2.238 -5.872 8.338) 10.441 6.031 ( -0.852 -5.856 -4.593) 7.491 6.031 ( -0.852 -5.856 4.593) 7.491 6.517 ( -0.092 2.060 -2.180) 3.001 6.517 ( -0.092 2.060 2.180) 3.001 6.564 ( -3.684 3.395 -0.707) 5.060 6.564 ( -3.684 3.395 0.707) 5.060 6.905 ( 2.267 2.802 -3.197) 4.818 6.905 ( 2.267 2.802 3.197) 4.818 7.084 ( -4.647 0.722 -4.419) 6.453 7.084 ( -4.647 0.722 4.419) 6.453 7.551 ( 9.357 -5.076 -3.439) 11.187 7.551 ( 9.357 -5.076 3.439) 11.187 8.043 ( 2.206 2.960 -4.028) 5.463 8.043 ( 2.206 2.960 4.028) 5.463 8.151 ( -0.967 -4.876 -3.205) 5.914 8.151 ( -0.967 -4.876 3.205) 5.914 8.306 ( 1.958 2.128 -1.144) 3.110 8.306 ( 1.958 2.128 1.144) 3.110 8.508 ( -1.036 0.858 -1.729) 2.190 8.508 ( -1.036 0.858 1.729) 2.190 8.634 ( -1.254 8.030 -3.584) 8.882 8.634 ( -1.254 8.030 3.584) 8.882 8.701 ( 0.625 -1.248 -1.052) 1.748 8.701 ( 0.625 -1.248 1.052) 1.748 8.910 ( 1.540 3.729 -2.392) 4.690 8.910 ( 1.540 3.729 2.392) 4.690 9.181 ( -8.903 0.476 -1.133) 8.987 9.181 ( -8.903 0.476 1.133) 8.987 9.839 ( 11.716 -6.899 -4.240) 14.242 9.839 ( 11.716 -6.899 4.240) 14.242 10.259 ( -2.532 -3.831 -4.017) 6.101 10.259 ( -2.532 -3.831 4.017) 6.101 10.407 ( -5.156 -7.702 -5.131) 10.594 10.407 ( -5.156 -7.702 5.131) 10.594 ======================= Grid point 154 (54/60) ======================= q-point: (-0.50 0.14 -0.50) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.46e-03 1.46e-03 1.46e-03 1.46e-03 1.46e-03 1.46e-03 1.46e-03 1.46e-03 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.98e-04 5.98e-04 5.98e-04 5.98e-04 Number of triplets: 53 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.628 ( 0.000 7.395 -0.000) 7.395 1.628 ( 0.000 7.395 -0.000) 7.395 1.692 ( -0.000 3.806 0.000) 3.806 1.692 ( 0.000 3.806 0.000) 3.806 1.806 ( -0.000 1.827 -0.000) 1.827 1.806 ( 0.000 1.827 0.000) 1.827 1.823 ( 0.000 1.619 -0.000) 1.619 1.823 ( -0.000 1.619 0.000) 1.619 2.192 ( 0.000 8.429 0.000) 8.429 2.192 ( 0.000 8.429 0.000) 8.429 2.361 ( 0.000 2.715 0.000) 2.715 2.361 ( 0.000 2.715 0.000) 2.715 2.407 ( 0.000 1.362 0.000) 1.362 2.407 ( 0.000 1.362 0.000) 1.362 2.485 ( 0.000 0.908 0.000) 0.908 2.485 ( 0.000 0.908 0.000) 0.908 2.751 ( -0.000 -1.103 0.000) 1.103 2.751 ( 0.000 -1.103 0.000) 1.103 2.802 ( 0.000 -0.758 0.000) 0.758 2.802 ( 0.000 -0.758 0.000) 0.758 3.235 ( 0.000 -4.445 0.000) 4.445 3.235 ( -0.000 -4.445 0.000) 4.445 3.249 ( -0.000 -8.267 -0.000) 8.267 3.249 ( 0.000 -8.267 -0.000) 8.267 3.510 ( 0.000 -1.399 -0.000) 1.399 3.510 ( 0.000 -1.399 0.000) 1.399 3.527 ( -0.000 1.343 0.000) 1.343 3.527 ( 0.000 1.343 0.000) 1.343 3.643 ( 0.000 8.680 0.000) 8.680 3.643 ( 0.000 8.680 0.000) 8.680 3.734 ( 0.000 8.418 0.000) 8.418 3.734 ( 0.000 8.418 0.000) 8.418 4.098 ( 0.000 0.715 -0.000) 0.715 4.098 ( 0.000 0.715 0.000) 0.715 4.152 ( 0.000 -3.862 0.000) 3.862 4.152 ( -0.000 -3.862 0.000) 3.862 4.317 ( 0.000 4.607 0.000) 4.607 4.317 ( 0.000 4.607 0.000) 4.607 4.543 ( 0.000 0.438 0.000) 0.438 4.543 ( 0.000 0.438 0.000) 0.438 4.784 ( 0.000 -2.755 0.000) 2.755 4.784 ( 0.000 -2.755 0.000) 2.755 4.833 ( -0.000 -5.250 0.000) 5.250 4.833 ( 0.000 -5.250 0.000) 5.250 5.116 ( -0.000 4.229 0.000) 4.229 5.116 ( 0.000 4.229 0.000) 4.229 5.627 ( 0.000 -3.399 0.000) 3.399 5.627 ( 0.000 -3.399 0.000) 3.399 5.780 ( -0.000 -5.940 0.000) 5.940 5.780 ( 0.000 -5.940 0.000) 5.940 6.019 ( 0.000 -6.023 0.000) 6.023 6.019 ( 0.000 -6.023 0.000) 6.023 6.513 ( -0.000 3.447 0.000) 3.447 6.513 ( 0.000 3.447 0.000) 3.447 6.522 ( -0.000 2.635 0.000) 2.635 6.522 ( 0.000 2.635 0.000) 2.635 6.949 ( 0.000 1.493 -0.000) 1.493 6.949 ( 0.000 1.493 0.000) 1.493 7.018 ( 0.000 0.847 0.000) 0.847 7.018 ( -0.000 0.847 0.000) 0.847 7.656 ( -0.000 -6.499 0.000) 6.499 7.656 ( 0.000 -6.499 0.000) 6.499 8.087 ( 0.000 7.214 -0.000) 7.214 8.087 ( 0.000 7.214 0.000) 7.214 8.125 ( 0.000 -10.604 0.000) 10.604 8.125 ( 0.000 -10.604 0.000) 10.604 8.335 ( 0.000 3.647 0.000) 3.647 8.335 ( 0.000 3.647 0.000) 3.647 8.492 ( -0.000 1.639 0.000) 1.639 8.492 ( 0.000 1.639 0.000) 1.639 8.617 ( 0.000 7.925 0.000) 7.925 8.617 ( 0.000 7.925 0.000) 7.925 8.709 ( -0.000 -1.377 0.000) 1.377 8.709 ( 0.000 -1.377 0.000) 1.377 8.945 ( -0.000 7.871 0.000) 7.871 8.945 ( 0.000 7.871 0.000) 7.871 9.061 ( 0.000 -3.304 0.000) 3.304 9.061 ( 0.000 -3.304 0.000) 3.304 10.027 ( -0.000 -10.949 0.000) 10.949 10.027 ( 0.000 -10.949 0.000) 10.949 10.170 ( -0.000 -1.981 0.000) 1.981 10.170 ( 0.000 -1.981 -0.000) 1.981 10.349 ( -0.000 -5.212 0.000) 5.212 10.349 ( 0.000 -5.212 0.000) 5.212 ======================= Grid point 160 (55/60) ======================= q-point: ( 0.00 0.29 -0.50) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.46e-03 1.46e-03 1.46e-03 1.46e-03 1.46e-03 1.46e-03 1.46e-03 1.46e-03 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.98e-04 5.98e-04 5.98e-04 5.98e-04 Number of triplets: 54 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.635 ( 0.000 4.272 -6.077) 7.429 1.635 ( 0.000 4.272 6.077) 7.429 1.792 ( 0.000 8.857 -2.944) 9.334 1.792 ( 0.000 8.857 2.944) 9.334 1.880 ( 0.000 5.134 -2.127) 5.557 1.880 ( 0.000 5.134 2.127) 5.557 1.971 ( 0.000 3.715 -0.133) 3.717 1.971 ( 0.000 3.715 0.133) 3.717 2.352 ( 0.000 4.847 -0.709) 4.899 2.352 ( 0.000 4.847 0.709) 4.899 2.444 ( 0.000 5.561 -3.677) 6.666 2.444 ( 0.000 5.561 3.677) 6.666 2.489 ( 0.000 3.659 -3.779) 5.260 2.489 ( 0.000 3.659 3.779) 5.260 2.561 ( 0.000 2.419 -2.270) 3.318 2.561 ( 0.000 2.419 2.271) 3.318 2.649 ( 0.000 -3.491 -3.923) 5.252 2.649 ( 0.000 -3.491 3.923) 5.252 2.838 ( 0.000 1.238 -3.823) 4.019 2.838 ( 0.000 1.238 3.823) 4.019 3.049 ( 0.000 -10.029 -1.746) 10.179 3.049 ( 0.000 -10.029 1.746) 10.179 3.163 ( 0.000 -2.790 -0.483) 2.832 3.163 ( 0.000 -2.790 0.483) 2.832 3.458 ( 0.000 0.189 -0.751) 0.774 3.458 ( 0.000 0.189 0.751) 0.774 3.570 ( 0.000 0.033 -1.327) 1.328 3.570 ( 0.000 0.033 1.327) 1.328 3.768 ( 0.000 7.839 -1.434) 7.969 3.768 ( 0.000 7.839 1.434) 7.969 3.958 ( 0.000 4.865 -4.153) 6.396 3.958 ( 0.000 4.865 4.153) 6.396 4.053 ( 0.000 -2.790 -4.771) 5.526 4.053 ( 0.000 -2.790 4.771) 5.526 4.166 ( 0.000 3.599 -1.728) 3.992 4.166 ( 0.000 3.599 1.728) 3.992 4.338 ( 0.000 -1.166 -6.485) 6.589 4.338 ( 0.000 -1.166 6.485) 6.589 4.523 ( 0.000 3.711 -4.250) 5.642 4.523 ( 0.000 3.711 4.250) 5.642 4.705 ( 0.000 -4.863 -2.790) 5.606 4.705 ( 0.000 -4.863 2.790) 5.606 4.797 ( 0.000 -1.870 -2.874) 3.429 4.797 ( 0.000 -1.870 2.874) 3.429 5.192 ( 0.000 1.962 -0.716) 2.089 5.192 ( 0.000 1.962 0.716) 2.089 5.496 ( 0.000 -10.686 -9.214) 14.110 5.496 ( 0.000 -10.686 9.214) 14.110 5.667 ( 0.000 -2.412 -0.757) 2.527 5.667 ( 0.000 -2.412 0.757) 2.527 5.906 ( 0.000 -7.068 -4.680) 8.477 5.906 ( 0.000 -7.068 4.680) 8.477 6.573 ( 0.000 3.368 -3.271) 4.695 6.573 ( 0.000 3.368 3.271) 4.695 6.655 ( 0.000 1.485 -0.159) 1.493 6.655 ( 0.000 1.485 0.159) 1.493 6.997 ( 0.000 6.033 -5.663) 8.274 6.997 ( 0.000 6.033 5.663) 8.274 7.162 ( 0.000 -0.119 -0.163) 0.202 7.162 ( 0.000 -0.119 0.163) 0.202 7.366 ( 0.000 0.311 -0.480) 0.572 7.366 ( 0.000 0.311 0.480) 0.572 7.965 ( 0.000 -6.606 -5.452) 8.565 7.965 ( 0.000 -6.606 5.452) 8.565 8.162 ( 0.000 3.513 -1.001) 3.653 8.162 ( 0.000 3.513 1.001) 3.653 8.388 ( 0.000 8.244 -2.107) 8.509 8.388 ( 0.000 8.244 2.107) 8.509 8.495 ( 0.000 -2.207 -2.699) 3.487 8.495 ( 0.000 -2.207 2.699) 3.487 8.664 ( 0.000 -1.112 -0.946) 1.460 8.664 ( 0.000 -1.112 0.946) 1.460 8.831 ( 0.000 8.112 -2.151) 8.393 8.831 ( 0.000 8.112 2.151) 8.393 8.905 ( 0.000 -1.692 -2.817) 3.286 8.905 ( 0.000 -1.692 2.817) 3.286 9.321 ( 0.000 -4.489 -0.780) 4.557 9.321 ( 0.000 -4.489 0.780) 4.557 9.547 ( 0.000 -3.420 -5.377) 6.372 9.547 ( 0.000 -3.420 5.377) 6.372 10.181 ( 0.000 -5.765 -3.848) 6.931 10.181 ( 0.000 -5.765 3.848) 6.931 10.277 ( 0.000 -9.069 -4.326) 10.048 10.277 ( 0.000 -9.069 4.326) 10.048 ======================= Grid point 162 (56/60) ======================= q-point: ( 0.25 0.29 -0.50) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.46e-03 1.46e-03 1.46e-03 1.46e-03 1.46e-03 1.46e-03 1.46e-03 1.46e-03 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.98e-04 5.98e-04 5.98e-04 5.98e-04 Number of triplets: 70 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.666 ( 3.035 3.512 -5.966) 7.559 1.666 ( 3.035 3.512 5.966) 7.559 1.798 ( -0.171 5.619 -2.938) 6.343 1.798 ( -0.171 5.619 2.938) 6.343 1.868 ( -0.624 5.720 -3.422) 6.694 1.868 ( -0.624 5.720 3.422) 6.694 1.943 ( -2.460 4.213 -1.132) 5.009 1.943 ( -2.460 4.213 1.132) 5.009 2.347 ( -0.437 4.512 -1.746) 4.858 2.347 ( -0.437 4.512 1.746) 4.858 2.441 ( -1.259 3.149 -4.013) 5.254 2.441 ( -1.259 3.149 4.013) 5.254 2.473 ( 0.201 5.961 -4.866) 7.697 2.473 ( 0.201 5.961 4.866) 7.697 2.543 ( -1.216 3.092 -2.532) 4.178 2.543 ( -1.216 3.092 2.532) 4.178 2.689 ( 2.715 -1.952 -4.120) 5.306 2.689 ( 2.715 -1.952 4.120) 5.306 2.820 ( -1.480 1.016 -3.274) 3.734 2.820 ( -1.480 1.016 3.274) 3.734 3.063 ( 1.206 -9.219 -1.715) 9.454 3.063 ( 1.206 -9.219 1.715) 9.454 3.158 ( -0.477 -3.474 -0.365) 3.525 3.158 ( -0.477 -3.474 0.365) 3.525 3.474 ( 1.243 -0.137 -0.653) 1.410 3.474 ( 1.243 -0.137 0.653) 1.410 3.557 ( -1.142 -0.101 -1.062) 1.562 3.557 ( -1.142 -0.101 1.062) 1.562 3.791 ( 2.375 9.093 -2.199) 9.652 3.791 ( 2.375 9.093 2.199) 9.652 3.939 ( -1.950 6.353 -3.730) 7.620 3.939 ( -1.950 6.353 3.730) 7.620 4.068 ( 1.246 -1.863 -5.483) 5.923 4.068 ( 1.246 -1.863 5.483) 5.923 4.142 ( -1.587 1.860 -4.034) 4.717 4.142 ( -1.587 1.860 4.034) 4.717 4.370 ( 1.948 0.520 -3.806) 4.307 4.370 ( 1.948 0.520 3.806) 4.307 4.535 ( 1.193 1.890 -2.457) 3.321 4.535 ( 1.193 1.890 2.457) 3.321 4.695 ( -0.520 -5.652 -2.817) 6.336 4.695 ( -0.520 -5.652 2.817) 6.336 4.775 ( -2.142 -2.272 -2.786) 4.184 4.775 ( -2.142 -2.272 2.786) 4.184 5.193 ( 0.186 2.731 -0.535) 2.789 5.193 ( 0.186 2.731 0.535) 2.789 5.496 ( -0.098 -10.034 -5.709) 11.545 5.496 ( -0.098 -10.034 5.709) 11.545 5.681 ( 1.224 -2.313 -3.255) 4.177 5.681 ( 1.224 -2.313 3.255) 4.177 5.889 ( -1.475 -7.622 -4.571) 9.009 5.889 ( -1.475 -7.622 4.571) 9.009 6.576 ( 0.348 3.582 -2.015) 4.125 6.576 ( 0.348 3.582 2.015) 4.125 6.630 ( -2.146 2.842 -0.885) 3.670 6.630 ( -2.146 2.842 0.885) 3.670 6.978 ( -0.504 4.518 -2.499) 5.188 6.978 ( -0.504 4.518 2.499) 5.188 7.100 ( -4.163 0.678 -3.007) 5.180 7.100 ( -4.163 0.678 3.007) 5.180 7.478 ( 7.386 -1.482 -2.402) 7.907 7.478 ( 7.386 -1.482 2.402) 7.907 7.948 ( -1.415 -8.023 -3.920) 9.041 7.948 ( -1.415 -8.023 3.920) 9.041 8.177 ( 1.194 4.079 -0.573) 4.289 8.177 ( 1.194 4.079 0.573) 4.289 8.426 ( 3.120 8.325 -2.242) 9.169 8.426 ( 3.120 8.325 2.242) 9.169 8.487 ( -0.663 -1.900 -2.744) 3.403 8.487 ( -0.663 -1.900 2.744) 3.403 8.675 ( 1.147 -0.537 -0.740) 1.467 8.675 ( 1.147 -0.537 0.740) 1.467 8.801 ( -2.529 6.021 -2.581) 7.022 8.801 ( -2.529 6.021 2.581) 7.022 8.932 ( 2.440 -1.459 -6.613) 7.199 8.932 ( 2.440 -1.459 6.613) 7.199 9.215 ( -7.333 2.060 -4.727) 8.964 9.215 ( -7.333 2.060 4.727) 8.964 9.650 ( 6.970 -10.626 -3.772) 13.256 9.650 ( 6.970 -10.626 3.772) 13.256 10.161 ( -2.109 -5.148 -3.948) 6.822 10.161 ( -2.109 -5.148 3.948) 6.822 10.255 ( -1.459 -6.932 -2.939) 7.669 10.255 ( -1.459 -6.932 2.939) 7.669 ======================= Grid point 164 (57/60) ======================= q-point: (-0.50 0.29 -0.50) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.46e-03 1.46e-03 1.46e-03 1.46e-03 1.46e-03 1.46e-03 1.46e-03 1.46e-03 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.98e-04 5.98e-04 5.98e-04 5.98e-04 Number of triplets: 53 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.735 ( 0.000 2.761 -0.000) 2.761 1.735 ( 0.000 2.761 0.000) 2.761 1.756 ( -0.000 2.147 -0.000) 2.147 1.756 ( 0.000 2.147 0.000) 2.147 1.883 ( -0.000 4.391 -0.000) 4.391 1.883 ( 0.000 4.391 0.000) 4.391 1.898 ( -0.000 6.810 0.000) 6.810 1.898 ( 0.000 6.810 0.000) 6.810 2.341 ( 0.000 4.283 0.000) 4.283 2.341 ( 0.000 4.283 0.000) 4.283 2.420 ( 0.000 2.427 -0.000) 2.427 2.420 ( 0.000 2.427 0.000) 2.427 2.487 ( 0.000 7.391 0.000) 7.391 2.487 ( 0.000 7.391 0.000) 7.391 2.526 ( 0.000 3.616 0.000) 3.616 2.526 ( -0.000 3.616 0.000) 3.616 2.723 ( -0.000 -1.371 0.000) 1.371 2.723 ( 0.000 -1.371 0.000) 1.371 2.799 ( 0.000 1.191 0.000) 1.191 2.799 ( 0.000 1.191 0.000) 1.191 3.080 ( -0.000 -8.536 0.000) 8.536 3.080 ( 0.000 -8.536 0.000) 8.536 3.151 ( 0.000 -4.111 -0.000) 4.111 3.151 ( 0.000 -4.111 0.000) 4.111 3.491 ( -0.000 -0.353 -0.000) 0.353 3.491 ( 0.000 -0.353 0.000) 0.353 3.540 ( -0.000 -0.363 0.000) 0.363 3.540 ( 0.000 -0.363 0.000) 0.363 3.837 ( -0.000 10.366 -0.000) 10.366 3.837 ( 0.000 10.366 0.000) 10.366 3.899 ( 0.000 7.957 0.000) 7.957 3.899 ( 0.000 7.957 0.000) 7.957 4.089 ( 0.000 -1.770 -0.000) 1.770 4.089 ( 0.000 -1.770 -0.000) 1.770 4.119 ( 0.000 1.298 0.000) 1.298 4.119 ( 0.000 1.298 0.000) 1.298 4.389 ( -0.000 1.875 0.000) 1.875 4.389 ( 0.000 1.875 0.000) 1.875 4.552 ( -0.000 -0.483 0.000) 0.483 4.552 ( 0.000 -0.483 0.000) 0.483 4.700 ( -0.000 -6.898 0.000) 6.898 4.700 ( 0.000 -6.898 0.000) 6.898 4.736 ( -0.000 -1.857 -0.000) 1.857 4.736 ( 0.000 -1.857 -0.000) 1.857 5.196 ( -0.000 3.451 0.000) 3.451 5.196 ( 0.000 3.451 0.000) 3.451 5.494 ( -0.000 -9.242 0.000) 9.242 5.494 ( 0.000 -9.242 0.000) 9.242 5.698 ( 0.000 -2.102 0.000) 2.102 5.698 ( 0.000 -2.102 0.000) 2.102 5.869 ( 0.000 -8.399 0.000) 8.399 5.869 ( 0.000 -8.399 0.000) 8.399 6.586 ( -0.000 3.625 0.000) 3.625 6.586 ( 0.000 3.625 0.000) 3.625 6.596 ( -0.000 4.338 0.000) 4.338 6.596 ( 0.000 4.338 0.000) 4.338 6.989 ( -0.000 2.575 -0.000) 2.575 6.989 ( 0.000 2.575 0.000) 2.575 7.040 ( 0.000 1.258 0.000) 1.258 7.040 ( 0.000 1.258 0.000) 1.258 7.563 ( -0.000 -2.229 0.000) 2.229 7.563 ( 0.000 -2.229 0.000) 2.229 7.928 ( -0.000 -9.628 0.000) 9.628 7.928 ( 0.000 -9.628 0.000) 9.628 8.193 ( 0.000 4.392 0.000) 4.392 8.193 ( 0.000 4.392 0.000) 4.392 8.471 ( -0.000 8.990 0.000) 8.990 8.471 ( 0.000 8.990 0.000) 8.990 8.475 ( -0.000 -2.248 -0.000) 2.248 8.475 ( 0.000 -2.248 -0.000) 2.248 8.697 ( -0.000 0.580 0.000) 0.580 8.697 ( 0.000 0.580 0.000) 0.580 8.761 ( -0.000 4.318 0.000) 4.318 8.761 ( 0.000 4.318 0.000) 4.318 8.974 ( -0.000 -5.128 0.000) 5.128 8.974 ( 0.000 -5.128 0.000) 5.128 9.118 ( 0.000 9.154 0.000) 9.154 9.118 ( 0.000 9.154 0.000) 9.154 9.736 ( 0.000 -16.928 0.000) 16.928 9.736 ( 0.000 -16.928 0.000) 16.928 10.126 ( -0.000 -2.145 0.000) 2.145 10.126 ( 0.000 -2.145 0.000) 2.145 10.240 ( 0.000 -5.522 0.000) 5.522 10.240 ( 0.000 -5.522 0.000) 5.522 ======================= Grid point 170 (58/60) ======================= q-point: ( 0.00 0.43 -0.50) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.46e-03 1.46e-03 1.46e-03 1.46e-03 1.46e-03 1.46e-03 1.46e-03 1.46e-03 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.98e-04 5.98e-04 5.98e-04 5.98e-04 Number of triplets: 54 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.704 ( 0.000 2.161 -1.947) 2.909 1.704 ( 0.000 2.161 1.947) 2.909 1.886 ( 0.000 1.785 -0.975) 2.034 1.886 ( 0.000 1.785 0.975) 2.034 1.953 ( 0.000 1.969 -0.207) 1.980 1.953 ( 0.000 1.969 0.207) 1.980 2.060 ( 0.000 3.488 -1.425) 3.768 2.060 ( 0.000 3.488 1.425) 3.768 2.399 ( 0.000 1.880 -1.000) 2.130 2.399 ( 0.000 1.880 1.000) 2.130 2.478 ( 0.000 -1.514 -1.565) 2.178 2.478 ( 0.000 -1.514 1.565) 2.178 2.572 ( 0.000 2.424 -2.621) 3.570 2.572 ( 0.000 2.424 2.621) 3.570 2.605 ( 0.000 -1.023 -1.141) 1.533 2.605 ( 0.000 -1.023 1.141) 1.533 2.659 ( 0.000 6.525 -1.742) 6.753 2.659 ( 0.000 6.525 1.742) 6.753 2.863 ( 0.000 -8.092 -3.117) 8.672 2.863 ( 0.000 -8.092 3.117) 8.672 2.900 ( 0.000 4.375 -2.969) 5.287 2.900 ( 0.000 4.375 2.969) 5.287 3.096 ( 0.000 -3.552 -1.187) 3.745 3.096 ( 0.000 -3.552 1.187) 3.745 3.466 ( 0.000 0.303 -0.418) 0.516 3.466 ( 0.000 0.303 0.418) 0.516 3.563 ( 0.000 -0.453 -0.431) 0.626 3.563 ( 0.000 -0.453 0.431) 0.626 3.904 ( 0.000 4.848 -0.207) 4.853 3.904 ( 0.000 4.848 0.207) 4.853 3.995 ( 0.000 -0.288 -4.262) 4.271 3.995 ( 0.000 -0.288 4.262) 4.271 4.034 ( 0.000 0.349 -0.878) 0.944 4.034 ( 0.000 0.349 0.878) 0.944 4.247 ( 0.000 1.916 -1.367) 2.354 4.247 ( 0.000 1.916 1.367) 2.354 4.331 ( 0.000 3.517 -3.860) 5.222 4.331 ( 0.000 3.517 3.860) 5.222 4.487 ( 0.000 -7.297 -0.921) 7.355 4.487 ( 0.000 -7.297 0.921) 7.355 4.678 ( 0.000 1.929 -2.507) 3.163 4.678 ( 0.000 1.929 2.507) 3.163 4.776 ( 0.000 -0.529 -0.669) 0.853 4.776 ( 0.000 -0.529 0.669) 0.853 5.211 ( 0.000 0.293 -0.244) 0.381 5.211 ( 0.000 0.293 0.245) 0.381 5.336 ( 0.000 -4.796 -3.430) 5.896 5.336 ( 0.000 -4.796 3.430) 5.896 5.624 ( 0.000 -1.467 -0.179) 1.478 5.624 ( 0.000 -1.467 0.179) 1.478 5.803 ( 0.000 -2.837 -1.698) 3.306 5.803 ( 0.000 -2.837 1.698) 3.306 6.633 ( 0.000 2.486 -2.951) 3.859 6.633 ( 0.000 2.486 2.951) 3.859 6.664 ( 0.000 -0.555 -1.890) 1.970 6.664 ( 0.000 -0.555 1.890) 1.970 7.086 ( 0.000 2.555 -2.029) 3.262 7.086 ( 0.000 2.555 2.029) 3.262 7.151 ( 0.000 -0.668 -0.636) 0.922 7.151 ( 0.000 -0.668 0.636) 0.922 7.424 ( 0.000 3.859 -2.274) 4.479 7.424 ( 0.000 3.859 2.274) 4.479 7.843 ( 0.000 -4.552 -2.786) 5.337 7.843 ( 0.000 -4.552 2.786) 5.337 8.267 ( 0.000 6.472 -0.080) 6.473 8.267 ( 0.000 6.472 0.080) 6.473 8.424 ( 0.000 -4.621 -0.195) 4.625 8.424 ( 0.000 -4.621 0.195) 4.625 8.547 ( 0.000 6.096 -0.984) 6.174 8.547 ( 0.000 6.096 0.984) 6.174 8.649 ( 0.000 -0.514 -0.163) 0.540 8.649 ( 0.000 -0.514 0.163) 0.540 8.842 ( 0.000 -3.149 -3.700) 4.859 8.842 ( 0.000 -3.149 3.700) 4.859 8.917 ( 0.000 -0.513 -2.930) 2.974 8.917 ( 0.000 -0.513 2.930) 2.974 9.170 ( 0.000 -4.643 -0.748) 4.702 9.170 ( 0.000 -4.643 0.748) 4.702 9.577 ( 0.000 2.506 -3.483) 4.291 9.577 ( 0.000 2.506 3.483) 4.291 10.098 ( 0.000 -1.536 -1.763) 2.338 10.098 ( 0.000 -1.536 1.763) 2.338 10.139 ( 0.000 -4.966 -1.857) 5.302 10.139 ( 0.000 -4.966 1.857) 5.302 ======================= Grid point 172 (59/60) ======================= q-point: ( 0.25 0.43 -0.50) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.46e-03 1.46e-03 1.46e-03 1.46e-03 1.46e-03 1.46e-03 1.46e-03 1.46e-03 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.98e-04 5.98e-04 5.98e-04 5.98e-04 Number of triplets: 70 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.721 ( 1.718 1.754 -1.911) 3.111 1.721 ( 1.718 1.754 1.911) 3.111 1.848 ( -3.464 0.703 -0.409) 3.558 1.848 ( -3.464 0.703 0.409) 3.558 1.948 ( 0.133 2.310 -1.290) 2.649 1.948 ( 0.133 2.310 1.290) 2.649 2.035 ( -2.368 3.035 -1.428) 4.106 2.035 ( -2.368 3.035 1.428) 4.106 2.395 ( -0.116 1.897 -1.247) 2.273 2.395 ( -0.116 1.897 1.247) 2.273 2.457 ( -1.659 -0.852 -1.959) 2.705 2.457 ( -1.659 -0.852 1.959) 2.705 2.581 ( 0.557 2.028 -1.347) 2.498 2.581 ( 0.557 2.028 1.347) 2.498 2.603 ( -0.282 2.112 -2.544) 3.319 2.603 ( -0.282 2.112 2.544) 3.319 2.697 ( 3.097 3.502 -4.328) 6.370 2.697 ( 3.097 3.502 4.328) 6.370 2.846 ( -0.816 -2.980 -1.239) 3.329 2.846 ( -0.816 -2.980 1.239) 3.329 2.936 ( 2.458 0.657 -1.905) 3.178 2.936 ( 2.458 0.657 1.905) 3.178 3.084 ( -1.175 -3.924 -1.402) 4.329 3.084 ( -1.175 -3.924 1.402) 4.329 3.475 ( 0.897 0.133 -0.478) 1.025 3.475 ( 0.897 0.133 0.478) 1.025 3.544 ( -1.636 -0.758 -0.473) 1.864 3.544 ( -1.636 -0.758 0.473) 1.864 3.947 ( 3.839 5.540 -2.116) 7.065 3.947 ( 3.839 5.540 2.116) 7.065 4.015 ( 1.781 1.921 -3.081) 4.044 4.015 ( 1.781 1.921 3.081) 4.044 4.056 ( 1.783 -0.196 -3.468) 3.904 4.056 ( 1.783 -0.196 3.468) 3.904 4.197 ( -3.806 2.587 -3.317) 5.673 4.197 ( -3.806 2.587 3.317) 5.673 4.365 ( 2.166 0.987 -2.427) 3.399 4.365 ( 2.166 0.987 2.427) 3.399 4.473 ( -1.296 -7.206 -0.857) 7.371 4.473 ( -1.296 -7.206 0.857) 7.371 4.669 ( -0.619 2.249 -1.578) 2.817 4.669 ( -0.619 2.249 1.578) 2.817 4.745 ( -2.664 -1.192 -0.910) 3.058 4.745 ( -2.664 -1.192 0.910) 3.058 5.229 ( 1.519 1.136 -0.016) 1.897 5.229 ( 1.519 1.136 0.016) 1.897 5.335 ( -0.189 -5.276 -2.577) 5.874 5.335 ( -0.189 -5.276 2.577) 5.874 5.645 ( 1.993 -1.205 -1.231) 2.634 5.645 ( 1.993 -1.205 1.231) 2.634 5.776 ( -2.497 -3.126 -2.054) 4.497 5.776 ( -2.497 -3.126 2.054) 4.497 6.638 ( 0.426 2.354 -1.874) 3.039 6.638 ( 0.426 2.354 1.874) 3.039 6.662 ( -0.244 0.233 -1.724) 1.756 6.662 ( -0.244 0.233 1.724) 1.756 7.060 ( -1.931 3.082 -1.546) 3.952 7.060 ( -1.931 3.082 1.546) 3.952 7.102 ( -3.367 -0.552 -1.403) 3.689 7.102 ( -3.367 -0.552 1.403) 3.689 7.504 ( 6.177 3.109 -1.898) 7.171 7.504 ( 6.177 3.109 1.898) 7.171 7.803 ( -3.646 -5.743 -2.257) 7.167 7.803 ( -3.646 -5.743 2.257) 7.167 8.280 ( 1.056 6.220 -0.322) 6.317 8.280 ( 1.056 6.220 0.322) 6.317 8.416 ( -0.658 -4.679 -0.107) 4.726 8.416 ( -0.658 -4.679 0.107) 4.726 8.587 ( 3.139 6.221 -1.398) 7.107 8.587 ( 3.139 6.221 1.398) 7.107 8.673 ( 2.480 -0.428 -1.034) 2.720 8.673 ( 2.480 -0.428 1.034) 2.720 8.823 ( -2.366 -1.299 -4.870) 5.568 8.823 ( -2.366 -1.299 4.870) 5.568 8.893 ( -1.416 -2.973 -4.358) 5.462 8.893 ( -1.416 -2.973 4.358) 5.462 9.218 ( 4.170 -0.763 -1.215) 4.409 9.218 ( 4.170 -0.763 1.215) 4.409 9.526 ( -4.646 -1.787 -2.731) 5.678 9.526 ( -4.646 -1.787 2.731) 5.678 10.100 ( 0.241 -0.522 -1.545) 1.649 10.100 ( 0.241 -0.522 1.545) 1.649 10.143 ( 0.262 -4.404 -1.416) 4.633 10.143 ( 0.262 -4.404 1.416) 4.633 ======================= Grid point 174 (60/60) ======================= q-point: (-0.50 0.43 -0.50) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.46e-03 1.46e-03 1.46e-03 1.46e-03 1.46e-03 1.46e-03 1.46e-03 1.46e-03 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.98e-04 5.98e-04 5.98e-04 5.98e-04 Number of triplets: 53 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.769 ( 0.000 1.062 -0.000) 1.062 1.769 ( 0.000 1.062 0.000) 1.062 1.778 ( -0.000 0.234 -0.000) 0.234 1.778 ( 0.000 0.234 0.000) 0.234 1.967 ( -0.000 3.425 0.000) 3.425 1.967 ( 0.000 3.425 0.000) 3.425 1.990 ( 0.000 1.645 0.000) 1.645 1.990 ( 0.000 1.645 0.000) 1.645 2.396 ( -0.000 2.532 0.000) 2.532 2.396 ( 0.000 2.532 0.000) 2.532 2.435 ( -0.000 -0.904 0.000) 0.904 2.435 ( 0.000 -0.904 0.000) 0.904 2.591 ( -0.000 2.074 0.000) 2.074 2.591 ( 0.000 2.074 0.000) 2.074 2.594 ( -0.000 1.766 -0.000) 1.766 2.594 ( 0.000 1.766 -0.000) 1.766 2.738 ( 0.000 4.102 0.000) 4.102 2.738 ( 0.000 4.102 0.000) 4.102 2.837 ( -0.000 -1.999 0.000) 1.999 2.837 ( 0.000 -1.999 0.000) 1.999 2.969 ( 0.000 1.226 0.000) 1.226 2.969 ( -0.000 1.226 0.000) 1.226 3.065 ( 0.000 -5.091 -0.000) 5.091 3.065 ( 0.000 -5.091 0.000) 5.091 3.493 ( 0.000 0.568 0.000) 0.568 3.493 ( 0.000 0.568 0.000) 0.568 3.516 ( -0.000 -1.625 0.000) 1.625 3.516 ( 0.000 -1.625 0.000) 1.625 4.009 ( -0.000 6.139 -0.000) 6.139 4.009 ( 0.000 6.139 0.000) 6.139 4.032 ( 0.000 4.611 -0.000) 4.611 4.032 ( 0.000 4.611 0.000) 4.611 4.092 ( 0.000 1.751 -0.000) 1.751 4.092 ( -0.000 1.751 0.000) 1.751 4.134 ( 0.000 -0.545 0.000) 0.545 4.134 ( -0.000 -0.545 0.000) 0.545 4.391 ( -0.000 -0.373 0.000) 0.373 4.391 ( 0.000 -0.373 0.000) 0.373 4.453 ( 0.000 -7.108 0.000) 7.108 4.453 ( 0.000 -7.108 0.000) 7.108 4.665 ( -0.000 2.064 0.000) 2.064 4.665 ( 0.000 2.064 0.000) 2.064 4.707 ( 0.000 -1.639 0.000) 1.639 4.707 ( 0.000 -1.639 0.000) 1.639 5.250 ( -0.000 2.581 0.000) 2.581 5.250 ( 0.000 2.581 0.000) 2.581 5.331 ( -0.000 -6.396 0.000) 6.396 5.331 ( 0.000 -6.396 0.000) 6.396 5.683 ( -0.000 0.530 0.000) 0.530 5.683 ( 0.000 0.530 0.000) 0.530 5.732 ( -0.000 -4.865 0.000) 4.865 5.732 ( 0.000 -4.865 0.000) 4.865 6.645 ( 0.000 2.130 0.000) 2.130 6.645 ( 0.000 2.130 0.000) 2.130 6.657 ( -0.000 1.238 0.000) 1.238 6.657 ( 0.000 1.238 0.000) 1.238 7.041 ( -0.000 2.177 -0.000) 2.177 7.041 ( 0.000 2.177 0.000) 2.177 7.059 ( 0.000 0.314 0.000) 0.314 7.059 ( 0.000 0.314 0.000) 0.314 7.591 ( -0.000 5.244 0.000) 5.244 7.591 ( 0.000 5.244 0.000) 5.244 7.743 ( -0.000 -9.265 0.000) 9.265 7.743 ( 0.000 -9.265 0.000) 9.265 8.294 ( 0.000 6.089 0.000) 6.089 8.294 ( 0.000 6.089 0.000) 6.089 8.408 ( 0.000 -4.823 0.000) 4.823 8.408 ( 0.000 -4.823 0.000) 4.823 8.624 ( 0.000 6.046 -0.000) 6.046 8.624 ( 0.000 6.046 0.000) 6.046 8.737 ( -0.000 -5.484 -0.000) 5.484 8.737 ( 0.000 -5.484 -0.000) 5.484 8.759 ( -0.000 5.985 0.000) 5.985 8.759 ( 0.000 5.985 0.000) 5.985 8.881 ( 0.000 -5.154 0.000) 5.154 8.881 ( 0.000 -5.154 0.000) 5.154 9.284 ( -0.000 7.795 0.000) 7.795 9.284 ( 0.000 7.795 0.000) 7.795 9.452 ( -0.000 -10.902 0.000) 10.902 9.452 ( 0.000 -10.902 0.000) 10.902 10.104 ( 0.000 0.307 0.000) 0.307 10.104 ( 0.000 0.307 0.000) 0.307 10.145 ( 0.000 -3.825 0.000) 3.825 10.145 ( 0.000 -3.825 0.000) 3.825 =================== 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 3/18816 10.0 207.727 239.764 195.833 0.000 0.000 0.000 3/18816 20.0 46.046 54.684 65.692 0.000 0.000 0.000 3/18816 30.0 17.179 22.019 29.598 0.000 0.000 0.000 3/18816 40.0 8.545 11.465 16.226 0.000 0.000 0.000 3/18816 50.0 5.067 7.012 10.224 0.000 0.000 0.000 3/18816 60.0 3.388 4.794 7.109 0.000 0.000 0.000 3/18816 70.0 2.467 3.549 5.310 0.000 0.000 0.000 3/18816 80.0 1.911 2.782 4.181 0.000 0.000 0.000 3/18816 90.0 1.548 2.276 3.424 0.000 0.000 0.000 3/18816 100.0 1.298 1.922 2.891 0.000 0.000 0.000 3/18816 110.0 1.116 1.662 2.498 0.000 0.000 0.000 3/18816 120.0 0.980 1.465 2.199 0.000 0.000 0.000 3/18816 130.0 0.873 1.311 1.964 0.000 0.000 0.000 3/18816 140.0 0.788 1.187 1.775 0.000 0.000 0.000 3/18816 150.0 0.719 1.085 1.620 0.000 0.000 0.000 3/18816 160.0 0.661 1.000 1.491 0.000 0.000 0.000 3/18816 170.0 0.612 0.928 1.381 0.000 0.000 0.000 3/18816 180.0 0.571 0.866 1.287 0.000 0.000 0.000 3/18816 190.0 0.535 0.812 1.206 0.000 0.000 0.000 3/18816 200.0 0.503 0.765 1.134 0.000 0.000 0.000 3/18816 210.0 0.475 0.723 1.071 0.000 0.000 0.000 3/18816 220.0 0.450 0.686 1.015 0.000 0.000 0.000 3/18816 230.0 0.428 0.652 0.964 0.000 0.000 0.000 3/18816 240.0 0.408 0.622 0.919 0.000 0.000 0.000 3/18816 250.0 0.390 0.595 0.878 0.000 0.000 0.000 3/18816 260.0 0.373 0.570 0.840 0.000 0.000 0.000 3/18816 270.0 0.358 0.547 0.806 0.000 0.000 0.000 3/18816 280.0 0.344 0.526 0.774 0.000 0.000 0.000 3/18816 290.0 0.331 0.506 0.745 0.000 0.000 0.000 3/18816 300.0 0.319 0.488 0.718 0.000 0.000 0.000 3/18816 310.0 0.308 0.471 0.693 0.000 0.000 0.000 3/18816 320.0 0.298 0.456 0.670 0.000 0.000 0.000 3/18816 330.0 0.288 0.441 0.648 0.000 0.000 0.000 3/18816 340.0 0.279 0.427 0.628 0.000 0.000 0.000 3/18816 350.0 0.271 0.415 0.609 0.000 0.000 0.000 3/18816 360.0 0.263 0.402 0.591 0.000 0.000 0.000 3/18816 370.0 0.255 0.391 0.574 0.000 0.000 0.000 3/18816 380.0 0.248 0.380 0.558 0.000 0.000 0.000 3/18816 390.0 0.242 0.370 0.543 0.000 0.000 0.000 3/18816 400.0 0.235 0.361 0.529 0.000 0.000 0.000 3/18816 410.0 0.229 0.351 0.516 0.000 0.000 0.000 3/18816 420.0 0.224 0.343 0.503 0.000 0.000 0.000 3/18816 430.0 0.218 0.335 0.491 0.000 0.000 0.000 3/18816 440.0 0.213 0.327 0.479 0.000 0.000 0.000 3/18816 450.0 0.208 0.319 0.468 0.000 0.000 0.000 3/18816 460.0 0.204 0.312 0.457 0.000 0.000 0.000 3/18816 470.0 0.199 0.305 0.447 0.000 0.000 0.000 3/18816 480.0 0.195 0.299 0.438 0.000 0.000 0.000 3/18816 490.0 0.191 0.293 0.429 0.000 0.000 0.000 3/18816 500.0 0.187 0.287 0.420 0.000 0.000 0.000 3/18816 510.0 0.183 0.281 0.411 0.000 0.000 0.000 3/18816 520.0 0.179 0.275 0.403 0.000 0.000 0.000 3/18816 530.0 0.176 0.270 0.395 0.000 0.000 0.000 3/18816 540.0 0.173 0.265 0.388 0.000 0.000 0.000 3/18816 550.0 0.169 0.260 0.381 0.000 0.000 0.000 3/18816 560.0 0.166 0.255 0.374 0.000 0.000 0.000 3/18816 570.0 0.163 0.251 0.367 0.000 0.000 0.000 3/18816 580.0 0.160 0.246 0.361 0.000 0.000 0.000 3/18816 590.0 0.158 0.242 0.354 0.000 0.000 0.000 3/18816 600.0 0.155 0.238 0.348 0.000 0.000 0.000 3/18816 610.0 0.152 0.234 0.342 0.000 0.000 0.000 3/18816 620.0 0.150 0.230 0.337 0.000 0.000 0.000 3/18816 630.0 0.148 0.226 0.331 0.000 0.000 0.000 3/18816 640.0 0.145 0.223 0.326 0.000 0.000 0.000 3/18816 650.0 0.143 0.219 0.321 0.000 0.000 0.000 3/18816 660.0 0.141 0.216 0.316 0.000 0.000 0.000 3/18816 670.0 0.139 0.213 0.311 0.000 0.000 0.000 3/18816 680.0 0.137 0.210 0.307 0.000 0.000 0.000 3/18816 690.0 0.134 0.207 0.302 0.000 0.000 0.000 3/18816 700.0 0.133 0.204 0.298 0.000 0.000 0.000 3/18816 710.0 0.131 0.201 0.293 0.000 0.000 0.000 3/18816 720.0 0.129 0.198 0.289 0.000 0.000 0.000 3/18816 730.0 0.127 0.195 0.285 0.000 0.000 0.000 3/18816 740.0 0.125 0.192 0.281 0.000 0.000 0.000 3/18816 750.0 0.124 0.190 0.278 0.000 0.000 0.000 3/18816 760.0 0.122 0.187 0.274 0.000 0.000 0.000 3/18816 770.0 0.120 0.185 0.270 0.000 0.000 0.000 3/18816 780.0 0.119 0.183 0.267 0.000 0.000 0.000 3/18816 790.0 0.117 0.180 0.263 0.000 0.000 0.000 3/18816 800.0 0.116 0.178 0.260 0.000 0.000 0.000 3/18816 810.0 0.114 0.176 0.257 0.000 0.000 0.000 3/18816 820.0 0.113 0.174 0.254 0.000 0.000 0.000 3/18816 830.0 0.112 0.171 0.251 0.000 0.000 0.000 3/18816 840.0 0.110 0.169 0.248 0.000 0.000 0.000 3/18816 850.0 0.109 0.167 0.245 0.000 0.000 0.000 3/18816 860.0 0.108 0.165 0.242 0.000 0.000 0.000 3/18816 870.0 0.106 0.164 0.239 0.000 0.000 0.000 3/18816 880.0 0.105 0.162 0.236 0.000 0.000 0.000 3/18816 890.0 0.104 0.160 0.234 0.000 0.000 0.000 3/18816 900.0 0.103 0.158 0.231 0.000 0.000 0.000 3/18816 910.0 0.102 0.156 0.228 0.000 0.000 0.000 3/18816 920.0 0.101 0.155 0.226 0.000 0.000 0.000 3/18816 930.0 0.100 0.153 0.223 0.000 0.000 0.000 3/18816 940.0 0.098 0.151 0.221 0.000 0.000 0.000 3/18816 950.0 0.097 0.150 0.219 0.000 0.000 0.000 3/18816 960.0 0.096 0.148 0.216 0.000 0.000 0.000 3/18816 970.0 0.095 0.147 0.214 0.000 0.000 0.000 3/18816 980.0 0.094 0.145 0.212 0.000 0.000 0.000 3/18816 990.0 0.093 0.144 0.210 0.000 0.000 0.000 3/18816 1000.0 0.092 0.142 0.208 0.000 0.000 0.000 3/18816 Thermal conductivity related properties were written into "kappa-m478.hdf5". Summary of calculation was written in "phono3py.yaml". -------------------------[time 2026-01-08 05:32:24]------------------------- _ ___ _ __ __| | / _ \ '_ \ / _` | | __/ | | | (_| | \___|_| |_|\__,_|