----------------------------- ------- calculate fc2 ------- ----------------------------- _ _ __ | |__ ___ _ __ ___ _ __ _ _ | '_ \| '_ \ / _ \| '_ \ / _ \ | '_ \| | | | | |_) | | | | (_) | | | | (_) || |_) | |_| | | .__/|_| |_|\___/|_| |_|\___(_) .__/ \__, | |_| |_| |___/ 2.47.1 -------------------------[time 2026-01-09 00:02:19]------------------------- Compiled with OpenMP support (max 128 threads). Running in phonopy.load mode. Python version 3.14.2 Spglib version 2.6.1 Crystal structure was read from "phonopy_mlp_eval_fc2_dataset.yaml.xz". Unit of length: angstrom Settings: Supercell: [2 2 1] Primitive matrix: [1. 0. 0.] [0. 1. 0.] [0. 0. 1.] Spacegroup: P6_3/m (176) Number of symmetry operations in supercell: 48 ------------------------------ primitive cell ------------------------------ Lattice vectors: a 6.751890073770181 0.000000000000000 0.000000000000000 b -3.375945036885090 5.847308327444964 0.000000000000000 c 0.000000000000000 0.000000000000000 10.159165900000000 Atomic positions (fractional): *1 La 0.33333333333333 0.66666666666667 0.97246752157552 138.905 2 La 0.33333333333333 0.66666666666667 0.52753247842448 138.905 3 La 0.66666666666667 0.33333333333333 0.47246752157552 138.905 4 La 0.66666666666667 0.33333333333333 0.02753247842448 138.905 *5 Si 0.04064438622175 0.27637413396183 0.25000000000000 28.085 6 Si 0.72362586603817 0.76427025225992 0.25000000000000 28.085 7 Si 0.76427025225992 0.04064438622175 0.75000000000000 28.085 8 Si 0.23572974774008 0.95935561377825 0.25000000000000 28.085 9 Si 0.27637413396183 0.23572974774008 0.75000000000000 28.085 10 Si 0.95935561377825 0.72362586603817 0.75000000000000 28.085 *11 O 0.03460496614874 0.24298298207742 0.75000000000000 15.999 *12 O 0.04216302280992 0.40903780321087 0.11631371404507 15.999 13 O 0.04216302280992 0.40903780321087 0.38368628595493 15.999 14 O 0.59096219678913 0.63312521959905 0.38368628595493 15.999 15 O 0.59096219678913 0.63312521959905 0.11631371404507 15.999 16 O 0.75701701792258 0.79162198407132 0.75000000000000 15.999 17 O 0.79162198407132 0.03460496614874 0.25000000000000 15.999 18 O 0.36687478040095 0.95783697719008 0.11631371404507 15.999 19 O 0.36687478040095 0.95783697719008 0.38368628595493 15.999 20 O 0.63312521959905 0.04216302280992 0.61631371404507 15.999 21 O 0.63312521959905 0.04216302280992 0.88368628595493 15.999 22 O 0.20837801592868 0.96539503385126 0.75000000000000 15.999 23 O 0.24298298207742 0.20837801592868 0.25000000000000 15.999 24 O 0.40903780321087 0.36687478040095 0.61631371404507 15.999 25 O 0.40903780321087 0.36687478040095 0.88368628595493 15.999 26 O 0.95783697719008 0.59096219678913 0.61631371404507 15.999 27 O 0.95783697719008 0.59096219678913 0.88368628595493 15.999 28 O 0.96539503385126 0.75701701792258 0.25000000000000 15.999 -------------------------------- unit cell --------------------------------- Lattice vectors: a 6.751890073770181 0.000000000000000 0.000000000000000 b -3.375945036885090 5.847308327444964 0.000000000000000 c 0.000000000000000 0.000000000000000 10.159165900000000 Atomic positions (fractional): *1 La 0.33333333333333 0.66666666666667 0.97246752157552 138.905 > 1 2 La 0.33333333333333 0.66666666666667 0.52753247842448 138.905 > 2 3 La 0.66666666666667 0.33333333333333 0.47246752157552 138.905 > 3 4 La 0.66666666666667 0.33333333333333 0.02753247842448 138.905 > 4 *5 Si 0.04064438622175 0.27637413396183 0.25000000000000 28.085 > 5 6 Si 0.72362586603817 0.76427025225992 0.25000000000000 28.085 > 6 7 Si 0.76427025225992 0.04064438622175 0.75000000000000 28.085 > 7 8 Si 0.23572974774008 0.95935561377825 0.25000000000000 28.085 > 8 9 Si 0.27637413396183 0.23572974774008 0.75000000000000 28.085 > 9 10 Si 0.95935561377825 0.72362586603817 0.75000000000000 28.085 > 10 *11 O 0.03460496614874 0.24298298207742 0.75000000000000 15.999 > 11 *12 O 0.04216302280992 0.40903780321087 0.11631371404507 15.999 > 12 13 O 0.04216302280992 0.40903780321087 0.38368628595493 15.999 > 13 14 O 0.59096219678913 0.63312521959905 0.38368628595493 15.999 > 14 15 O 0.59096219678913 0.63312521959905 0.11631371404507 15.999 > 15 16 O 0.75701701792258 0.79162198407132 0.75000000000000 15.999 > 16 17 O 0.79162198407132 0.03460496614874 0.25000000000000 15.999 > 17 18 O 0.36687478040095 0.95783697719008 0.11631371404507 15.999 > 18 19 O 0.36687478040095 0.95783697719008 0.38368628595493 15.999 > 19 20 O 0.63312521959905 0.04216302280992 0.61631371404507 15.999 > 20 21 O 0.63312521959905 0.04216302280992 0.88368628595493 15.999 > 21 22 O 0.20837801592868 0.96539503385126 0.75000000000000 15.999 > 22 23 O 0.24298298207742 0.20837801592868 0.25000000000000 15.999 > 23 24 O 0.40903780321087 0.36687478040095 0.61631371404507 15.999 > 24 25 O 0.40903780321087 0.36687478040095 0.88368628595493 15.999 > 25 26 O 0.95783697719008 0.59096219678913 0.61631371404507 15.999 > 26 27 O 0.95783697719008 0.59096219678913 0.88368628595493 15.999 > 27 28 O 0.96539503385126 0.75701701792258 0.25000000000000 15.999 > 28 -------------------------------- super cell -------------------------------- Lattice vectors: a 13.503780147540361 0.000000000000000 0.000000000000000 b -6.751890073770180 11.694616654889929 0.000000000000000 c 0.000000000000000 0.000000000000000 10.159165900000000 Atomic positions (fractional): *1 La 0.16666666666667 0.33333333333333 0.97246752157552 138.905 > 1 2 La 0.66666666666667 0.33333333333333 0.97246752157552 138.905 > 1 3 La 0.16666666666667 0.83333333333333 0.97246752157552 138.905 > 1 4 La 0.66666666666667 0.83333333333333 0.97246752157552 138.905 > 1 5 La 0.16666666666667 0.33333333333333 0.52753247842448 138.905 > 2 6 La 0.66666666666667 0.33333333333333 0.52753247842448 138.905 > 2 7 La 0.16666666666667 0.83333333333333 0.52753247842448 138.905 > 2 8 La 0.66666666666667 0.83333333333333 0.52753247842448 138.905 > 2 9 La 0.33333333333333 0.16666666666667 0.47246752157552 138.905 > 3 10 La 0.83333333333333 0.16666666666667 0.47246752157552 138.905 > 3 11 La 0.33333333333333 0.66666666666667 0.47246752157552 138.905 > 3 12 La 0.83333333333333 0.66666666666667 0.47246752157552 138.905 > 3 13 La 0.33333333333333 0.16666666666667 0.02753247842448 138.905 > 4 14 La 0.83333333333333 0.16666666666667 0.02753247842448 138.905 > 4 15 La 0.33333333333333 0.66666666666667 0.02753247842448 138.905 > 4 16 La 0.83333333333333 0.66666666666667 0.02753247842448 138.905 > 4 *17 Si 0.02032219311088 0.13818706698092 0.25000000000000 28.085 > 5 18 Si 0.52032219311088 0.13818706698092 0.25000000000000 28.085 > 5 19 Si 0.02032219311088 0.63818706698092 0.25000000000000 28.085 > 5 20 Si 0.52032219311088 0.63818706698092 0.25000000000000 28.085 > 5 21 Si 0.36181293301908 0.38213512612996 0.25000000000000 28.085 > 6 22 Si 0.86181293301908 0.38213512612996 0.25000000000000 28.085 > 6 23 Si 0.36181293301908 0.88213512612996 0.25000000000000 28.085 > 6 24 Si 0.86181293301908 0.88213512612996 0.25000000000000 28.085 > 6 25 Si 0.38213512612996 0.02032219311088 0.75000000000000 28.085 > 7 26 Si 0.88213512612996 0.02032219311088 0.75000000000000 28.085 > 7 27 Si 0.38213512612996 0.52032219311088 0.75000000000000 28.085 > 7 28 Si 0.88213512612996 0.52032219311088 0.75000000000000 28.085 > 7 29 Si 0.11786487387004 0.47967780688912 0.25000000000000 28.085 > 8 30 Si 0.61786487387004 0.47967780688912 0.25000000000000 28.085 > 8 31 Si 0.11786487387004 0.97967780688912 0.25000000000000 28.085 > 8 32 Si 0.61786487387004 0.97967780688912 0.25000000000000 28.085 > 8 33 Si 0.13818706698092 0.11786487387004 0.75000000000000 28.085 > 9 34 Si 0.63818706698092 0.11786487387004 0.75000000000000 28.085 > 9 35 Si 0.13818706698092 0.61786487387004 0.75000000000000 28.085 > 9 36 Si 0.63818706698092 0.61786487387004 0.75000000000000 28.085 > 9 37 Si 0.47967780688912 0.36181293301908 0.75000000000000 28.085 > 10 38 Si 0.97967780688912 0.36181293301908 0.75000000000000 28.085 > 10 39 Si 0.47967780688912 0.86181293301908 0.75000000000000 28.085 > 10 40 Si 0.97967780688912 0.86181293301908 0.75000000000000 28.085 > 10 *41 O 0.01730248307437 0.12149149103871 0.75000000000000 15.999 > 11 42 O 0.51730248307437 0.12149149103871 0.75000000000000 15.999 > 11 43 O 0.01730248307437 0.62149149103871 0.75000000000000 15.999 > 11 44 O 0.51730248307437 0.62149149103871 0.75000000000000 15.999 > 11 *45 O 0.02108151140496 0.20451890160543 0.11631371404507 15.999 > 12 46 O 0.52108151140496 0.20451890160543 0.11631371404507 15.999 > 12 47 O 0.02108151140496 0.70451890160543 0.11631371404507 15.999 > 12 48 O 0.52108151140496 0.70451890160543 0.11631371404507 15.999 > 12 49 O 0.02108151140496 0.20451890160543 0.38368628595493 15.999 > 13 50 O 0.52108151140496 0.20451890160543 0.38368628595493 15.999 > 13 51 O 0.02108151140496 0.70451890160543 0.38368628595493 15.999 > 13 52 O 0.52108151140496 0.70451890160543 0.38368628595493 15.999 > 13 53 O 0.29548109839457 0.31656260979952 0.38368628595493 15.999 > 14 54 O 0.79548109839457 0.31656260979952 0.38368628595493 15.999 > 14 55 O 0.29548109839457 0.81656260979952 0.38368628595493 15.999 > 14 56 O 0.79548109839457 0.81656260979952 0.38368628595493 15.999 > 14 57 O 0.29548109839457 0.31656260979952 0.11631371404507 15.999 > 15 58 O 0.79548109839457 0.31656260979952 0.11631371404507 15.999 > 15 59 O 0.29548109839457 0.81656260979952 0.11631371404507 15.999 > 15 60 O 0.79548109839457 0.81656260979952 0.11631371404507 15.999 > 15 61 O 0.37850850896129 0.39581099203566 0.75000000000000 15.999 > 16 62 O 0.87850850896129 0.39581099203566 0.75000000000000 15.999 > 16 63 O 0.37850850896129 0.89581099203566 0.75000000000000 15.999 > 16 64 O 0.87850850896129 0.89581099203566 0.75000000000000 15.999 > 16 65 O 0.39581099203566 0.01730248307437 0.25000000000000 15.999 > 17 66 O 0.89581099203566 0.01730248307437 0.25000000000000 15.999 > 17 67 O 0.39581099203566 0.51730248307437 0.25000000000000 15.999 > 17 68 O 0.89581099203566 0.51730248307437 0.25000000000000 15.999 > 17 69 O 0.18343739020048 0.47891848859504 0.11631371404507 15.999 > 18 70 O 0.68343739020048 0.47891848859504 0.11631371404507 15.999 > 18 71 O 0.18343739020048 0.97891848859504 0.11631371404507 15.999 > 18 72 O 0.68343739020048 0.97891848859504 0.11631371404507 15.999 > 18 73 O 0.18343739020048 0.47891848859504 0.38368628595493 15.999 > 19 74 O 0.68343739020048 0.47891848859504 0.38368628595493 15.999 > 19 75 O 0.18343739020048 0.97891848859504 0.38368628595493 15.999 > 19 76 O 0.68343739020048 0.97891848859504 0.38368628595493 15.999 > 19 77 O 0.31656260979952 0.02108151140496 0.61631371404507 15.999 > 20 78 O 0.81656260979952 0.02108151140496 0.61631371404507 15.999 > 20 79 O 0.31656260979952 0.52108151140496 0.61631371404507 15.999 > 20 80 O 0.81656260979952 0.52108151140496 0.61631371404507 15.999 > 20 81 O 0.31656260979952 0.02108151140496 0.88368628595493 15.999 > 21 82 O 0.81656260979952 0.02108151140496 0.88368628595493 15.999 > 21 83 O 0.31656260979952 0.52108151140496 0.88368628595493 15.999 > 21 84 O 0.81656260979952 0.52108151140496 0.88368628595493 15.999 > 21 85 O 0.10418900796434 0.48269751692563 0.75000000000000 15.999 > 22 86 O 0.60418900796434 0.48269751692563 0.75000000000000 15.999 > 22 87 O 0.10418900796434 0.98269751692563 0.75000000000000 15.999 > 22 88 O 0.60418900796434 0.98269751692563 0.75000000000000 15.999 > 22 89 O 0.12149149103871 0.10418900796434 0.25000000000000 15.999 > 23 90 O 0.62149149103871 0.10418900796434 0.25000000000000 15.999 > 23 91 O 0.12149149103871 0.60418900796434 0.25000000000000 15.999 > 23 92 O 0.62149149103871 0.60418900796434 0.25000000000000 15.999 > 23 93 O 0.20451890160543 0.18343739020048 0.61631371404507 15.999 > 24 94 O 0.70451890160543 0.18343739020048 0.61631371404507 15.999 > 24 95 O 0.20451890160543 0.68343739020048 0.61631371404507 15.999 > 24 96 O 0.70451890160543 0.68343739020048 0.61631371404507 15.999 > 24 97 O 0.20451890160543 0.18343739020048 0.88368628595493 15.999 > 25 98 O 0.70451890160543 0.18343739020048 0.88368628595493 15.999 > 25 99 O 0.20451890160543 0.68343739020048 0.88368628595493 15.999 > 25 100 O 0.70451890160543 0.68343739020048 0.88368628595493 15.999 > 25 101 O 0.47891848859504 0.29548109839457 0.61631371404507 15.999 > 26 102 O 0.97891848859504 0.29548109839457 0.61631371404507 15.999 > 26 103 O 0.47891848859504 0.79548109839457 0.61631371404507 15.999 > 26 104 O 0.97891848859504 0.79548109839457 0.61631371404507 15.999 > 26 105 O 0.47891848859504 0.29548109839457 0.88368628595493 15.999 > 27 106 O 0.97891848859504 0.29548109839457 0.88368628595493 15.999 > 27 107 O 0.47891848859504 0.79548109839457 0.88368628595493 15.999 > 27 108 O 0.97891848859504 0.79548109839457 0.88368628595493 15.999 > 27 109 O 0.48269751692563 0.37850850896129 0.25000000000000 15.999 > 28 110 O 0.98269751692563 0.37850850896129 0.25000000000000 15.999 > 28 111 O 0.48269751692563 0.87850850896129 0.25000000000000 15.999 > 28 112 O 0.98269751692563 0.87850850896129 0.25000000000000 15.999 > 28 ---------------------------------------------------------------------------- NAC parameters were read from "phonopy_mlp_eval_fc2_dataset.yaml.xz". --------------------------- Dielectric constant ---------------------------- 3.2000589 0.0000037 0.0000000 -0.0000037 3.2000589 0.0000000 0.0000000 0.0000000 3.1699789 -------------------------- Born effective charges -------------------------- 1 La 4.2430037 -0.0577969 0.0000000 0.0577969 4.2430037 0.0000000 0.0000000 0.0000000 3.6786888 2 La 4.2430037 -0.0577969 0.0000000 0.0577969 4.2430037 0.0000000 0.0000000 0.0000000 3.6786888 3 La 4.2430037 -0.0577969 0.0000000 0.0577969 4.2430037 0.0000000 0.0000000 0.0000000 3.6786888 4 La 4.2430037 -0.0577969 0.0000000 0.0577969 4.2430037 0.0000000 0.0000000 0.0000000 3.6786888 5 Si 2.9702463 -0.3267631 0.0000000 -0.3864367 3.4477737 0.0000000 0.0000000 0.0000000 3.4352747 6 Si 3.0195672 0.4149122 0.0000000 0.3552386 3.3984528 0.0000000 0.0000000 0.0000000 3.4352747 7 Si 3.6372165 0.0013614 0.0000000 -0.0583122 2.7808036 0.0000000 0.0000000 0.0000000 3.4352747 8 Si 3.6372165 0.0013614 0.0000000 -0.0583122 2.7808036 0.0000000 0.0000000 0.0000000 3.4352747 9 Si 3.0195672 0.4149122 0.0000000 0.3552386 3.3984528 0.0000000 0.0000000 0.0000000 3.4352747 10 Si 2.9702463 -0.3267631 0.0000000 -0.3864367 3.4477737 0.0000000 0.0000000 0.0000000 3.4352747 11 O -2.6626513 -0.5776074 0.0000000 -0.5898756 -1.6491939 0.0000000 0.0000000 0.0000000 -1.1930332 12 O -2.0511513 -0.3012540 -0.1676495 -0.3038143 -1.8306053 0.7502025 -0.2824805 0.7005058 -2.3473503 13 O -2.0511513 -0.3012540 0.1676495 -0.3038143 -1.8306053 -0.7502025 0.2824805 -0.7005058 -2.3473503 14 O -2.1477441 0.2480465 0.5658696 0.2454862 -1.7340125 0.5202900 0.4654156 0.5948882 -2.3473503 15 O -2.1477441 0.2480465 -0.5658696 0.2454862 -1.7340125 -0.5202900 -0.4654156 -0.5948882 -2.3473503 16 O -2.4080932 0.7368448 0.0000000 0.7245766 -1.9037519 0.0000000 0.0000000 0.0000000 -1.1930332 17 O -1.3970232 -0.1408350 0.0000000 -0.1531033 -2.9148219 0.0000000 0.0000000 0.0000000 -1.1930332 18 O -1.6237395 0.0570480 0.7335192 0.0544877 -2.2580171 -0.2299125 0.7478960 -0.1056176 -2.3473503 19 O -1.6237395 0.0570480 -0.7335192 0.0544877 -2.2580171 0.2299125 -0.7478960 0.1056176 -2.3473503 20 O -1.6237395 0.0570480 -0.7335192 0.0544877 -2.2580171 0.2299125 -0.7478960 0.1056176 -2.3473503 21 O -1.6237395 0.0570480 0.7335192 0.0544877 -2.2580171 -0.2299125 0.7478960 -0.1056176 -2.3473503 22 O -1.3970232 -0.1408350 0.0000000 -0.1531033 -2.9148219 0.0000000 0.0000000 0.0000000 -1.1930332 23 O -2.4080932 0.7368448 0.0000000 0.7245766 -1.9037519 0.0000000 0.0000000 0.0000000 -1.1930332 24 O -2.1477441 0.2480465 0.5658696 0.2454862 -1.7340125 0.5202900 0.4654156 0.5948882 -2.3473503 25 O -2.1477441 0.2480465 -0.5658696 0.2454862 -1.7340125 -0.5202900 -0.4654156 -0.5948882 -2.3473503 26 O -2.0511513 -0.3012540 0.1676495 -0.3038143 -1.8306053 -0.7502025 0.2824805 -0.7005058 -2.3473503 27 O -2.0511513 -0.3012540 -0.1676495 -0.3038143 -1.8306053 0.7502025 -0.2824805 0.7005058 -2.3473503 28 O -2.6626513 -0.5776074 0.0000000 -0.5898756 -1.6491939 0.0000000 0.0000000 0.0000000 -1.1930332 ---------------------------------------------------------------------------- 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: 1256 Number of blocks in projector: 564 Finding block diagonal structure in projector. Using scipy connected_components. Number of blocks in projector (Sum rule): 3 --- Eigsh_solver_block: 1 / 3 --- Block_size: 656 Use submatrix version of eigh solver. (1) Block: 500 / 656 (2) Block: 250 / 500 (2) 237 eigenvectors found. (2) Block: 500 / 500 (2) 239 eigenvectors found. (2) Complementary block size: 24 (2) Compute compressed projector. (2) Use standard solver. (2) 11 eigenvectors found. (1) 487 eigenvectors found. (1) Block: 656 / 656 (1) 149 eigenvectors found. (1) Complementary block size: 20 (1) Compute compressed projector. (1) Use standard solver. (1) 7 eigenvectors found. --- Eigsh_solver_block: 2 / 3 --- Block_size: 424 Use standard eigh solver. --- Eigsh_solver_block: 3 / 3 --- Block_size: 176 Use standard eigh solver. Tree of FC basis block matrices: - (1256, 1235), data: False |-- (176, 172), data: True |-- (424, 420), data: True |-- (656, 643), data: False |-- (656, 7), data: (656, 20) @ (20, 7) |-- (156, 149), data: True |-- (500, 487), data: False |-- (500, 11), data: (500, 24) @ (24, 11) |-- (250, 239), data: True |-- (250, 237), data: True ----- Solver_atoms: 1 -- 112 / 112 Time (Solver_compr_matrix_reshape): 0.008 Solver_block: 100 / 320 - Time: 1.476 Solver_block: 200 / 320 - Time: 1.503 Solver_block: 300 / 320 - Time: 1.504 Solver_block: 320 / 320 - Time: 0.365 Solver: Calculate X.T @ X and X.T @ y (disp @ compr @ eigvecs).T @ (disp @ compr @ eigvecs): 4.881 --------------------------------- 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: 1256 Number of blocks in projector: 564 Finding block diagonal structure in projector. Using scipy connected_components. Number of blocks in projector (Sum rule): 3 --- Eigsh_solver_block: 1 / 3 --- Block_size: 656 Use submatrix version of eigh solver. (1) Block: 500 / 656 (2) Block: 250 / 500 (2) 237 eigenvectors found. (2) Block: 500 / 500 (2) 239 eigenvectors found. (2) Complementary block size: 24 (2) Compute compressed projector. (2) Use standard solver. (2) 11 eigenvectors found. (1) 487 eigenvectors found. (1) Block: 656 / 656 (1) 149 eigenvectors found. (1) Complementary block size: 20 (1) Compute compressed projector. (1) Use standard solver. (1) 7 eigenvectors found. --- Eigsh_solver_block: 2 / 3 --- Block_size: 424 Use standard eigh solver. --- Eigsh_solver_block: 3 / 3 --- Block_size: 176 Use standard eigh solver. Tree of FC basis block matrices: - (1256, 1235), data: False |-- (176, 172), data: True |-- (424, 420), data: True |-- (656, 643), data: False |-- (656, 7), data: (656, 20) @ (20, 7) |-- (156, 149), data: True |-- (500, 487), data: False |-- (500, 11), data: (500, 24) @ (24, 11) |-- (250, 239), data: True |-- (250, 237), 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 2026-01-09 00:02:38]------------------------- _ ___ _ __ __| | / _ \ '_ \ / _` | | __/ | | | (_| | \___|_| |_|\__,_| ---------------------------- ------ calculate fc3 ------- ---------------------------- _ _____ _ __ | |__ ___ _ __ ___|___ / _ __ _ _ | '_ \| '_ \ / _ \| '_ \ / _ \ |_ \| '_ \| | | | | |_) | | | | (_) | | | | (_) |__) | |_) | |_| | | .__/|_| |_|\___/|_| |_|\___/____/| .__/ \__, | |_| |_| |___/ 3.23.0 -------------------------[time 2026-01-09 00:02:38]------------------------- Compiled with OpenMP support (max 128 threads). Running in phono3py.load mode. Python version 3.14.2 Spglib version 2.6.1 ----------------------------- General settings ----------------------------- Run mode: force constants HDF5 data compression filter: gzip Crystal structure was read from "phono3py_mlp_eval_fc3_disp.yaml.xz". Supercell (dim): [2 2 1] Primitive matrix: [1. 0. 0.] [0. 1. 0.] [0. 0. 1.] Spacegroup: P6_3/m (176) ------------------------------ primitive cell ------------------------------ Lattice vectors: a 6.751890073770181 0.000000000000000 0.000000000000000 b -3.375945036885090 5.847308327444964 0.000000000000000 c 0.000000000000000 0.000000000000000 10.159165900000000 Atomic positions (fractional): 1 La 0.33333333333333 0.66666666666667 0.97246752157552 138.905 2 La 0.33333333333333 0.66666666666667 0.52753247842448 138.905 3 La 0.66666666666667 0.33333333333333 0.47246752157552 138.905 4 La 0.66666666666667 0.33333333333333 0.02753247842448 138.905 5 Si 0.04064438622175 0.27637413396183 0.25000000000000 28.085 6 Si 0.72362586603817 0.76427025225992 0.25000000000000 28.085 7 Si 0.76427025225992 0.04064438622175 0.75000000000000 28.085 8 Si 0.23572974774008 0.95935561377825 0.25000000000000 28.085 9 Si 0.27637413396183 0.23572974774008 0.75000000000000 28.085 10 Si 0.95935561377825 0.72362586603817 0.75000000000000 28.085 11 O 0.03460496614874 0.24298298207742 0.75000000000000 15.999 12 O 0.04216302280992 0.40903780321087 0.11631371404507 15.999 13 O 0.04216302280992 0.40903780321087 0.38368628595493 15.999 14 O 0.59096219678913 0.63312521959905 0.38368628595493 15.999 15 O 0.59096219678913 0.63312521959905 0.11631371404507 15.999 16 O 0.75701701792258 0.79162198407132 0.75000000000000 15.999 17 O 0.79162198407132 0.03460496614874 0.25000000000000 15.999 18 O 0.36687478040095 0.95783697719008 0.11631371404507 15.999 19 O 0.36687478040095 0.95783697719008 0.38368628595493 15.999 20 O 0.63312521959905 0.04216302280992 0.61631371404507 15.999 21 O 0.63312521959905 0.04216302280992 0.88368628595493 15.999 22 O 0.20837801592868 0.96539503385126 0.75000000000000 15.999 23 O 0.24298298207742 0.20837801592868 0.25000000000000 15.999 24 O 0.40903780321087 0.36687478040095 0.61631371404507 15.999 25 O 0.40903780321087 0.36687478040095 0.88368628595493 15.999 26 O 0.95783697719008 0.59096219678913 0.61631371404507 15.999 27 O 0.95783697719008 0.59096219678913 0.88368628595493 15.999 28 O 0.96539503385126 0.75701701792258 0.25000000000000 15.999 -------------------------------- supercell --------------------------------- Lattice vectors: a 13.503780147540361 0.000000000000000 0.000000000000000 b -6.751890073770180 11.694616654889929 0.000000000000000 c 0.000000000000000 0.000000000000000 10.159165900000000 Atomic positions (fractional): 1 La 0.16666666666667 0.33333333333333 0.97246752157552 138.905 > 1 2 La 0.66666666666667 0.33333333333333 0.97246752157552 138.905 > 1 3 La 0.16666666666667 0.83333333333333 0.97246752157552 138.905 > 1 4 La 0.66666666666667 0.83333333333333 0.97246752157552 138.905 > 1 5 La 0.16666666666667 0.33333333333333 0.52753247842448 138.905 > 5 6 La 0.66666666666667 0.33333333333333 0.52753247842448 138.905 > 5 7 La 0.16666666666667 0.83333333333333 0.52753247842448 138.905 > 5 8 La 0.66666666666667 0.83333333333333 0.52753247842448 138.905 > 5 9 La 0.33333333333333 0.16666666666667 0.47246752157552 138.905 > 9 10 La 0.83333333333333 0.16666666666667 0.47246752157552 138.905 > 9 11 La 0.33333333333333 0.66666666666667 0.47246752157552 138.905 > 9 12 La 0.83333333333333 0.66666666666667 0.47246752157552 138.905 > 9 13 La 0.33333333333333 0.16666666666667 0.02753247842448 138.905 > 13 14 La 0.83333333333333 0.16666666666667 0.02753247842448 138.905 > 13 15 La 0.33333333333333 0.66666666666667 0.02753247842448 138.905 > 13 16 La 0.83333333333333 0.66666666666667 0.02753247842448 138.905 > 13 17 Si 0.02032219311088 0.13818706698092 0.25000000000000 28.085 > 17 18 Si 0.52032219311088 0.13818706698092 0.25000000000000 28.085 > 17 19 Si 0.02032219311088 0.63818706698092 0.25000000000000 28.085 > 17 20 Si 0.52032219311088 0.63818706698092 0.25000000000000 28.085 > 17 21 Si 0.36181293301908 0.38213512612996 0.25000000000000 28.085 > 21 22 Si 0.86181293301908 0.38213512612996 0.25000000000000 28.085 > 21 23 Si 0.36181293301908 0.88213512612996 0.25000000000000 28.085 > 21 24 Si 0.86181293301908 0.88213512612996 0.25000000000000 28.085 > 21 25 Si 0.38213512612996 0.02032219311088 0.75000000000000 28.085 > 25 26 Si 0.88213512612996 0.02032219311088 0.75000000000000 28.085 > 25 27 Si 0.38213512612996 0.52032219311088 0.75000000000000 28.085 > 25 28 Si 0.88213512612996 0.52032219311088 0.75000000000000 28.085 > 25 29 Si 0.11786487387004 0.47967780688912 0.25000000000000 28.085 > 29 30 Si 0.61786487387004 0.47967780688912 0.25000000000000 28.085 > 29 31 Si 0.11786487387004 0.97967780688912 0.25000000000000 28.085 > 29 32 Si 0.61786487387004 0.97967780688912 0.25000000000000 28.085 > 29 33 Si 0.13818706698092 0.11786487387004 0.75000000000000 28.085 > 33 34 Si 0.63818706698092 0.11786487387004 0.75000000000000 28.085 > 33 35 Si 0.13818706698092 0.61786487387004 0.75000000000000 28.085 > 33 36 Si 0.63818706698092 0.61786487387004 0.75000000000000 28.085 > 33 37 Si 0.47967780688912 0.36181293301908 0.75000000000000 28.085 > 37 38 Si 0.97967780688912 0.36181293301908 0.75000000000000 28.085 > 37 39 Si 0.47967780688912 0.86181293301908 0.75000000000000 28.085 > 37 40 Si 0.97967780688912 0.86181293301908 0.75000000000000 28.085 > 37 41 O 0.01730248307437 0.12149149103871 0.75000000000000 15.999 > 41 42 O 0.51730248307437 0.12149149103871 0.75000000000000 15.999 > 41 43 O 0.01730248307437 0.62149149103871 0.75000000000000 15.999 > 41 44 O 0.51730248307437 0.62149149103871 0.75000000000000 15.999 > 41 45 O 0.02108151140496 0.20451890160543 0.11631371404507 15.999 > 45 46 O 0.52108151140496 0.20451890160543 0.11631371404507 15.999 > 45 47 O 0.02108151140496 0.70451890160543 0.11631371404507 15.999 > 45 48 O 0.52108151140496 0.70451890160543 0.11631371404507 15.999 > 45 49 O 0.02108151140496 0.20451890160543 0.38368628595493 15.999 > 49 50 O 0.52108151140496 0.20451890160543 0.38368628595493 15.999 > 49 51 O 0.02108151140496 0.70451890160543 0.38368628595493 15.999 > 49 52 O 0.52108151140496 0.70451890160543 0.38368628595493 15.999 > 49 53 O 0.29548109839457 0.31656260979952 0.38368628595493 15.999 > 53 54 O 0.79548109839457 0.31656260979952 0.38368628595493 15.999 > 53 55 O 0.29548109839457 0.81656260979952 0.38368628595493 15.999 > 53 56 O 0.79548109839457 0.81656260979952 0.38368628595493 15.999 > 53 57 O 0.29548109839457 0.31656260979952 0.11631371404507 15.999 > 57 58 O 0.79548109839457 0.31656260979952 0.11631371404507 15.999 > 57 59 O 0.29548109839457 0.81656260979952 0.11631371404507 15.999 > 57 60 O 0.79548109839457 0.81656260979952 0.11631371404507 15.999 > 57 61 O 0.37850850896129 0.39581099203566 0.75000000000000 15.999 > 61 62 O 0.87850850896129 0.39581099203566 0.75000000000000 15.999 > 61 63 O 0.37850850896129 0.89581099203566 0.75000000000000 15.999 > 61 64 O 0.87850850896129 0.89581099203566 0.75000000000000 15.999 > 61 65 O 0.39581099203566 0.01730248307437 0.25000000000000 15.999 > 65 66 O 0.89581099203566 0.01730248307437 0.25000000000000 15.999 > 65 67 O 0.39581099203566 0.51730248307437 0.25000000000000 15.999 > 65 68 O 0.89581099203566 0.51730248307437 0.25000000000000 15.999 > 65 69 O 0.18343739020048 0.47891848859504 0.11631371404507 15.999 > 69 70 O 0.68343739020048 0.47891848859504 0.11631371404507 15.999 > 69 71 O 0.18343739020048 0.97891848859504 0.11631371404507 15.999 > 69 72 O 0.68343739020048 0.97891848859504 0.11631371404507 15.999 > 69 73 O 0.18343739020048 0.47891848859504 0.38368628595493 15.999 > 73 74 O 0.68343739020048 0.47891848859504 0.38368628595493 15.999 > 73 75 O 0.18343739020048 0.97891848859504 0.38368628595493 15.999 > 73 76 O 0.68343739020048 0.97891848859504 0.38368628595493 15.999 > 73 77 O 0.31656260979952 0.02108151140496 0.61631371404507 15.999 > 77 78 O 0.81656260979952 0.02108151140496 0.61631371404507 15.999 > 77 79 O 0.31656260979952 0.52108151140496 0.61631371404507 15.999 > 77 80 O 0.81656260979952 0.52108151140496 0.61631371404507 15.999 > 77 81 O 0.31656260979952 0.02108151140496 0.88368628595493 15.999 > 81 82 O 0.81656260979952 0.02108151140496 0.88368628595493 15.999 > 81 83 O 0.31656260979952 0.52108151140496 0.88368628595493 15.999 > 81 84 O 0.81656260979952 0.52108151140496 0.88368628595493 15.999 > 81 85 O 0.10418900796434 0.48269751692563 0.75000000000000 15.999 > 85 86 O 0.60418900796434 0.48269751692563 0.75000000000000 15.999 > 85 87 O 0.10418900796434 0.98269751692563 0.75000000000000 15.999 > 85 88 O 0.60418900796434 0.98269751692563 0.75000000000000 15.999 > 85 89 O 0.12149149103871 0.10418900796434 0.25000000000000 15.999 > 89 90 O 0.62149149103871 0.10418900796434 0.25000000000000 15.999 > 89 91 O 0.12149149103871 0.60418900796434 0.25000000000000 15.999 > 89 92 O 0.62149149103871 0.60418900796434 0.25000000000000 15.999 > 89 93 O 0.20451890160543 0.18343739020048 0.61631371404507 15.999 > 93 94 O 0.70451890160543 0.18343739020048 0.61631371404507 15.999 > 93 95 O 0.20451890160543 0.68343739020048 0.61631371404507 15.999 > 93 96 O 0.70451890160543 0.68343739020048 0.61631371404507 15.999 > 93 97 O 0.20451890160543 0.18343739020048 0.88368628595493 15.999 > 97 98 O 0.70451890160543 0.18343739020048 0.88368628595493 15.999 > 97 99 O 0.20451890160543 0.68343739020048 0.88368628595493 15.999 > 97 100 O 0.70451890160543 0.68343739020048 0.88368628595493 15.999 > 97 101 O 0.47891848859504 0.29548109839457 0.61631371404507 15.999 > 101 102 O 0.97891848859504 0.29548109839457 0.61631371404507 15.999 > 101 103 O 0.47891848859504 0.79548109839457 0.61631371404507 15.999 > 101 104 O 0.97891848859504 0.79548109839457 0.61631371404507 15.999 > 101 105 O 0.47891848859504 0.29548109839457 0.88368628595493 15.999 > 105 106 O 0.97891848859504 0.29548109839457 0.88368628595493 15.999 > 105 107 O 0.47891848859504 0.79548109839457 0.88368628595493 15.999 > 105 108 O 0.97891848859504 0.79548109839457 0.88368628595493 15.999 > 105 109 O 0.48269751692563 0.37850850896129 0.25000000000000 15.999 > 109 110 O 0.98269751692563 0.37850850896129 0.25000000000000 15.999 > 109 111 O 0.48269751692563 0.87850850896129 0.25000000000000 15.999 > 109 112 O 0.98269751692563 0.87850850896129 0.25000000000000 15.999 > 109 ---------------------------------------------------------------------------- NAC parameters were read from "phono3py_mlp_eval_fc3_disp.yaml.xz". --------------------------- Dielectric constant ---------------------------- 3.2000589 0.0000037 0.0000000 -0.0000037 3.2000589 0.0000000 0.0000000 0.0000000 3.1699789 -------------------------- Born effective charges -------------------------- 1 La 4.2430037 -0.0577969 0.0000000 0.0577969 4.2430037 0.0000000 0.0000000 0.0000000 3.6786888 2 La 4.2430037 -0.0577969 0.0000000 0.0577969 4.2430037 0.0000000 0.0000000 0.0000000 3.6786888 3 La 4.2430037 -0.0577969 0.0000000 0.0577969 4.2430037 0.0000000 0.0000000 0.0000000 3.6786888 4 La 4.2430037 -0.0577969 0.0000000 0.0577969 4.2430037 0.0000000 0.0000000 0.0000000 3.6786888 5 Si 2.9702463 -0.3267631 0.0000000 -0.3864367 3.4477737 0.0000000 0.0000000 0.0000000 3.4352747 6 Si 3.0195672 0.4149122 0.0000000 0.3552386 3.3984528 0.0000000 0.0000000 0.0000000 3.4352747 7 Si 3.6372165 0.0013614 0.0000000 -0.0583122 2.7808036 0.0000000 0.0000000 0.0000000 3.4352747 8 Si 3.6372165 0.0013614 0.0000000 -0.0583122 2.7808036 0.0000000 0.0000000 0.0000000 3.4352747 9 Si 3.0195672 0.4149122 0.0000000 0.3552386 3.3984528 0.0000000 0.0000000 0.0000000 3.4352747 10 Si 2.9702463 -0.3267631 0.0000000 -0.3864367 3.4477737 0.0000000 0.0000000 0.0000000 3.4352747 11 O -2.6626513 -0.5776074 0.0000000 -0.5898756 -1.6491939 0.0000000 0.0000000 0.0000000 -1.1930332 12 O -2.0511513 -0.3012540 -0.1676495 -0.3038143 -1.8306053 0.7502025 -0.2824805 0.7005058 -2.3473503 13 O -2.0511513 -0.3012540 0.1676495 -0.3038143 -1.8306053 -0.7502025 0.2824805 -0.7005058 -2.3473503 14 O -2.1477441 0.2480465 0.5658696 0.2454862 -1.7340125 0.5202900 0.4654156 0.5948882 -2.3473503 15 O -2.1477441 0.2480465 -0.5658696 0.2454862 -1.7340125 -0.5202900 -0.4654156 -0.5948882 -2.3473503 16 O -2.4080932 0.7368448 0.0000000 0.7245766 -1.9037519 0.0000000 0.0000000 0.0000000 -1.1930332 17 O -1.3970232 -0.1408350 0.0000000 -0.1531033 -2.9148219 0.0000000 0.0000000 0.0000000 -1.1930332 18 O -1.6237395 0.0570480 0.7335192 0.0544877 -2.2580171 -0.2299125 0.7478960 -0.1056176 -2.3473503 19 O -1.6237395 0.0570480 -0.7335192 0.0544877 -2.2580171 0.2299125 -0.7478960 0.1056176 -2.3473503 20 O -1.6237395 0.0570480 -0.7335192 0.0544877 -2.2580171 0.2299125 -0.7478960 0.1056176 -2.3473503 21 O -1.6237395 0.0570480 0.7335192 0.0544877 -2.2580171 -0.2299125 0.7478960 -0.1056176 -2.3473503 22 O -1.3970232 -0.1408350 0.0000000 -0.1531033 -2.9148219 0.0000000 0.0000000 0.0000000 -1.1930332 23 O -2.4080932 0.7368448 0.0000000 0.7245766 -1.9037519 0.0000000 0.0000000 0.0000000 -1.1930332 24 O -2.1477441 0.2480465 0.5658696 0.2454862 -1.7340125 0.5202900 0.4654156 0.5948882 -2.3473503 25 O -2.1477441 0.2480465 -0.5658696 0.2454862 -1.7340125 -0.5202900 -0.4654156 -0.5948882 -2.3473503 26 O -2.0511513 -0.3012540 0.1676495 -0.3038143 -1.8306053 -0.7502025 0.2824805 -0.7005058 -2.3473503 27 O -2.0511513 -0.3012540 -0.1676495 -0.3038143 -1.8306053 0.7502025 -0.2824805 0.7005058 -2.3473503 28 O -2.6626513 -0.5776074 0.0000000 -0.5898756 -1.6491939 0.0000000 0.0000000 0.0000000 -1.1930332 ---------------------------------------------------------------------------- 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 0.0000 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] [-0.0050 0.0087 0.0000] [ 0.0050 -0.0087 0.0000] [ 0.0000 0.0000 0.0100] [ 0.0000 0.0000 -0.0100] Computing fc3[ 41, x, x ] using numpy.linalg.pinv. Displacements (in Angstrom): [ 0.0100 0.0000 0.0000] [-0.0100 0.0000 0.0000] [-0.0050 0.0087 0.0000] [ 0.0050 -0.0087 0.0000] [ 0.0000 0.0000 0.0100] [ 0.0000 0.0000 -0.0100] Computing fc3[ 45, x, x ] using numpy.linalg.pinv. Displacements (in Angstrom): [ 0.0100 0.0000 0.0000] [-0.0100 0.0000 0.0000] [-0.0050 0.0087 0.0000] [ 0.0050 -0.0087 0.0000] [ 0.0000 0.0000 0.0100] [ 0.0000 0.0000 -0.0100] Expanding fc3. Symmetrizing fc3 by traditional approach (N=3). Symmetrizing fc2 by traditional approach (N=3). Max drift of fc3: 0.00000175 (yxy) 0.00000175 (yxy) 0.00000175 (yyx) fc3 was written into "fc3.hdf5". Max drift of fc2: -0.00000108 (xy) -0.00000108 (xy) fc2 was written into "fc2.hdf5". --------------------------- Calculation settings --------------------------- Non-analytical term correction (NAC): True NAC unit conversion factor: 14.39965 BZ integration: Tetrahedron-method Temperatures: 0.0 300.0 Cutoff frequency: 0.01 Frequency conversion factor to THz: 15.63330 ----------- None of ph-ph interaction calculation was performed. ----------- Summary of calculation was written in "phono3py.yaml". -------------------------[time 2026-01-09 00:02:55]------------------------- _ ___ _ __ __| | / _ \ '_ \ / _` | | __/ | | | (_| | \___|_| |_|\__,_| ---------------------------- ------ calculate LTC ------- ---------------------------- _ _____ _ __ | |__ ___ _ __ ___|___ / _ __ _ _ | '_ \| '_ \ / _ \| '_ \ / _ \ |_ \| '_ \| | | | | |_) | | | | (_) | | | | (_) |__) | |_) | |_| | | .__/|_| |_|\___/|_| |_|\___/____/| .__/ \__, | |_| |_| |___/ 3.23.0 -------------------------[time 2026-01-09 00:02:56]------------------------- 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): [2 2 1] Primitive matrix: [1. 0. 0.] [0. 1. 0.] [0. 0. 1.] Spacegroup: P6_3/m (176) ------------------------------ primitive cell ------------------------------ Lattice vectors: a 6.751890073770181 0.000000000000000 0.000000000000000 b -3.375945036885090 5.847308327444964 0.000000000000000 c 0.000000000000000 0.000000000000000 10.159165900000000 Atomic positions (fractional): 1 La 0.33333333333333 0.66666666666667 0.97246752157552 138.905 2 La 0.33333333333333 0.66666666666667 0.52753247842448 138.905 3 La 0.66666666666667 0.33333333333333 0.47246752157552 138.905 4 La 0.66666666666667 0.33333333333333 0.02753247842448 138.905 5 Si 0.04064438622175 0.27637413396183 0.25000000000000 28.085 6 Si 0.72362586603817 0.76427025225992 0.25000000000000 28.085 7 Si 0.76427025225992 0.04064438622175 0.75000000000000 28.085 8 Si 0.23572974774008 0.95935561377825 0.25000000000000 28.085 9 Si 0.27637413396183 0.23572974774008 0.75000000000000 28.085 10 Si 0.95935561377825 0.72362586603817 0.75000000000000 28.085 11 O 0.03460496614874 0.24298298207742 0.75000000000000 15.999 12 O 0.04216302280992 0.40903780321087 0.11631371404507 15.999 13 O 0.04216302280992 0.40903780321087 0.38368628595493 15.999 14 O 0.59096219678913 0.63312521959905 0.38368628595493 15.999 15 O 0.59096219678913 0.63312521959905 0.11631371404507 15.999 16 O 0.75701701792258 0.79162198407132 0.75000000000000 15.999 17 O 0.79162198407132 0.03460496614874 0.25000000000000 15.999 18 O 0.36687478040095 0.95783697719008 0.11631371404507 15.999 19 O 0.36687478040095 0.95783697719008 0.38368628595493 15.999 20 O 0.63312521959905 0.04216302280992 0.61631371404507 15.999 21 O 0.63312521959905 0.04216302280992 0.88368628595493 15.999 22 O 0.20837801592868 0.96539503385126 0.75000000000000 15.999 23 O 0.24298298207742 0.20837801592868 0.25000000000000 15.999 24 O 0.40903780321087 0.36687478040095 0.61631371404507 15.999 25 O 0.40903780321087 0.36687478040095 0.88368628595493 15.999 26 O 0.95783697719008 0.59096219678913 0.61631371404507 15.999 27 O 0.95783697719008 0.59096219678913 0.88368628595493 15.999 28 O 0.96539503385126 0.75701701792258 0.25000000000000 15.999 -------------------------------- supercell --------------------------------- Lattice vectors: a 13.503780147540361 0.000000000000000 0.000000000000000 b -6.751890073770180 11.694616654889929 0.000000000000000 c 0.000000000000000 0.000000000000000 10.159165900000000 Atomic positions (fractional): 1 La 0.16666666666667 0.33333333333333 0.97246752157552 138.905 > 1 2 La 0.66666666666667 0.33333333333333 0.97246752157552 138.905 > 1 3 La 0.16666666666667 0.83333333333333 0.97246752157552 138.905 > 1 4 La 0.66666666666667 0.83333333333333 0.97246752157552 138.905 > 1 5 La 0.16666666666667 0.33333333333333 0.52753247842448 138.905 > 5 6 La 0.66666666666667 0.33333333333333 0.52753247842448 138.905 > 5 7 La 0.16666666666667 0.83333333333333 0.52753247842448 138.905 > 5 8 La 0.66666666666667 0.83333333333333 0.52753247842448 138.905 > 5 9 La 0.33333333333333 0.16666666666667 0.47246752157552 138.905 > 9 10 La 0.83333333333333 0.16666666666667 0.47246752157552 138.905 > 9 11 La 0.33333333333333 0.66666666666667 0.47246752157552 138.905 > 9 12 La 0.83333333333333 0.66666666666667 0.47246752157552 138.905 > 9 13 La 0.33333333333333 0.16666666666667 0.02753247842448 138.905 > 13 14 La 0.83333333333333 0.16666666666667 0.02753247842448 138.905 > 13 15 La 0.33333333333333 0.66666666666667 0.02753247842448 138.905 > 13 16 La 0.83333333333333 0.66666666666667 0.02753247842448 138.905 > 13 17 Si 0.02032219311088 0.13818706698092 0.25000000000000 28.085 > 17 18 Si 0.52032219311088 0.13818706698092 0.25000000000000 28.085 > 17 19 Si 0.02032219311088 0.63818706698092 0.25000000000000 28.085 > 17 20 Si 0.52032219311088 0.63818706698092 0.25000000000000 28.085 > 17 21 Si 0.36181293301908 0.38213512612996 0.25000000000000 28.085 > 21 22 Si 0.86181293301908 0.38213512612996 0.25000000000000 28.085 > 21 23 Si 0.36181293301908 0.88213512612996 0.25000000000000 28.085 > 21 24 Si 0.86181293301908 0.88213512612996 0.25000000000000 28.085 > 21 25 Si 0.38213512612996 0.02032219311088 0.75000000000000 28.085 > 25 26 Si 0.88213512612996 0.02032219311088 0.75000000000000 28.085 > 25 27 Si 0.38213512612996 0.52032219311088 0.75000000000000 28.085 > 25 28 Si 0.88213512612996 0.52032219311088 0.75000000000000 28.085 > 25 29 Si 0.11786487387004 0.47967780688912 0.25000000000000 28.085 > 29 30 Si 0.61786487387004 0.47967780688912 0.25000000000000 28.085 > 29 31 Si 0.11786487387004 0.97967780688912 0.25000000000000 28.085 > 29 32 Si 0.61786487387004 0.97967780688912 0.25000000000000 28.085 > 29 33 Si 0.13818706698092 0.11786487387004 0.75000000000000 28.085 > 33 34 Si 0.63818706698092 0.11786487387004 0.75000000000000 28.085 > 33 35 Si 0.13818706698092 0.61786487387004 0.75000000000000 28.085 > 33 36 Si 0.63818706698092 0.61786487387004 0.75000000000000 28.085 > 33 37 Si 0.47967780688912 0.36181293301908 0.75000000000000 28.085 > 37 38 Si 0.97967780688912 0.36181293301908 0.75000000000000 28.085 > 37 39 Si 0.47967780688912 0.86181293301908 0.75000000000000 28.085 > 37 40 Si 0.97967780688912 0.86181293301908 0.75000000000000 28.085 > 37 41 O 0.01730248307437 0.12149149103871 0.75000000000000 15.999 > 41 42 O 0.51730248307437 0.12149149103871 0.75000000000000 15.999 > 41 43 O 0.01730248307437 0.62149149103871 0.75000000000000 15.999 > 41 44 O 0.51730248307437 0.62149149103871 0.75000000000000 15.999 > 41 45 O 0.02108151140496 0.20451890160543 0.11631371404507 15.999 > 45 46 O 0.52108151140496 0.20451890160543 0.11631371404507 15.999 > 45 47 O 0.02108151140496 0.70451890160543 0.11631371404507 15.999 > 45 48 O 0.52108151140496 0.70451890160543 0.11631371404507 15.999 > 45 49 O 0.02108151140496 0.20451890160543 0.38368628595493 15.999 > 49 50 O 0.52108151140496 0.20451890160543 0.38368628595493 15.999 > 49 51 O 0.02108151140496 0.70451890160543 0.38368628595493 15.999 > 49 52 O 0.52108151140496 0.70451890160543 0.38368628595493 15.999 > 49 53 O 0.29548109839457 0.31656260979952 0.38368628595493 15.999 > 53 54 O 0.79548109839457 0.31656260979952 0.38368628595493 15.999 > 53 55 O 0.29548109839457 0.81656260979952 0.38368628595493 15.999 > 53 56 O 0.79548109839457 0.81656260979952 0.38368628595493 15.999 > 53 57 O 0.29548109839457 0.31656260979952 0.11631371404507 15.999 > 57 58 O 0.79548109839457 0.31656260979952 0.11631371404507 15.999 > 57 59 O 0.29548109839457 0.81656260979952 0.11631371404507 15.999 > 57 60 O 0.79548109839457 0.81656260979952 0.11631371404507 15.999 > 57 61 O 0.37850850896129 0.39581099203566 0.75000000000000 15.999 > 61 62 O 0.87850850896129 0.39581099203566 0.75000000000000 15.999 > 61 63 O 0.37850850896129 0.89581099203566 0.75000000000000 15.999 > 61 64 O 0.87850850896129 0.89581099203566 0.75000000000000 15.999 > 61 65 O 0.39581099203566 0.01730248307437 0.25000000000000 15.999 > 65 66 O 0.89581099203566 0.01730248307437 0.25000000000000 15.999 > 65 67 O 0.39581099203566 0.51730248307437 0.25000000000000 15.999 > 65 68 O 0.89581099203566 0.51730248307437 0.25000000000000 15.999 > 65 69 O 0.18343739020048 0.47891848859504 0.11631371404507 15.999 > 69 70 O 0.68343739020048 0.47891848859504 0.11631371404507 15.999 > 69 71 O 0.18343739020048 0.97891848859504 0.11631371404507 15.999 > 69 72 O 0.68343739020048 0.97891848859504 0.11631371404507 15.999 > 69 73 O 0.18343739020048 0.47891848859504 0.38368628595493 15.999 > 73 74 O 0.68343739020048 0.47891848859504 0.38368628595493 15.999 > 73 75 O 0.18343739020048 0.97891848859504 0.38368628595493 15.999 > 73 76 O 0.68343739020048 0.97891848859504 0.38368628595493 15.999 > 73 77 O 0.31656260979952 0.02108151140496 0.61631371404507 15.999 > 77 78 O 0.81656260979952 0.02108151140496 0.61631371404507 15.999 > 77 79 O 0.31656260979952 0.52108151140496 0.61631371404507 15.999 > 77 80 O 0.81656260979952 0.52108151140496 0.61631371404507 15.999 > 77 81 O 0.31656260979952 0.02108151140496 0.88368628595493 15.999 > 81 82 O 0.81656260979952 0.02108151140496 0.88368628595493 15.999 > 81 83 O 0.31656260979952 0.52108151140496 0.88368628595493 15.999 > 81 84 O 0.81656260979952 0.52108151140496 0.88368628595493 15.999 > 81 85 O 0.10418900796434 0.48269751692563 0.75000000000000 15.999 > 85 86 O 0.60418900796434 0.48269751692563 0.75000000000000 15.999 > 85 87 O 0.10418900796434 0.98269751692563 0.75000000000000 15.999 > 85 88 O 0.60418900796434 0.98269751692563 0.75000000000000 15.999 > 85 89 O 0.12149149103871 0.10418900796434 0.25000000000000 15.999 > 89 90 O 0.62149149103871 0.10418900796434 0.25000000000000 15.999 > 89 91 O 0.12149149103871 0.60418900796434 0.25000000000000 15.999 > 89 92 O 0.62149149103871 0.60418900796434 0.25000000000000 15.999 > 89 93 O 0.20451890160543 0.18343739020048 0.61631371404507 15.999 > 93 94 O 0.70451890160543 0.18343739020048 0.61631371404507 15.999 > 93 95 O 0.20451890160543 0.68343739020048 0.61631371404507 15.999 > 93 96 O 0.70451890160543 0.68343739020048 0.61631371404507 15.999 > 93 97 O 0.20451890160543 0.18343739020048 0.88368628595493 15.999 > 97 98 O 0.70451890160543 0.18343739020048 0.88368628595493 15.999 > 97 99 O 0.20451890160543 0.68343739020048 0.88368628595493 15.999 > 97 100 O 0.70451890160543 0.68343739020048 0.88368628595493 15.999 > 97 101 O 0.47891848859504 0.29548109839457 0.61631371404507 15.999 > 101 102 O 0.97891848859504 0.29548109839457 0.61631371404507 15.999 > 101 103 O 0.47891848859504 0.79548109839457 0.61631371404507 15.999 > 101 104 O 0.97891848859504 0.79548109839457 0.61631371404507 15.999 > 101 105 O 0.47891848859504 0.29548109839457 0.88368628595493 15.999 > 105 106 O 0.97891848859504 0.29548109839457 0.88368628595493 15.999 > 105 107 O 0.47891848859504 0.79548109839457 0.88368628595493 15.999 > 105 108 O 0.97891848859504 0.79548109839457 0.88368628595493 15.999 > 105 109 O 0.48269751692563 0.37850850896129 0.25000000000000 15.999 > 109 110 O 0.98269751692563 0.37850850896129 0.25000000000000 15.999 > 109 111 O 0.48269751692563 0.87850850896129 0.25000000000000 15.999 > 109 112 O 0.98269751692563 0.87850850896129 0.25000000000000 15.999 > 109 ---------------------------------------------------------------------------- NAC parameters were read from "phono3py.yaml". --------------------------- Dielectric constant ---------------------------- 3.2000589 0.0000037 0.0000000 -0.0000037 3.2000589 0.0000000 0.0000000 0.0000000 3.1699789 -------------------------- Born effective charges -------------------------- 1 La 4.2430037 -0.0577969 0.0000000 0.0577969 4.2430037 0.0000000 0.0000000 0.0000000 3.6786888 2 La 4.2430037 -0.0577969 0.0000000 0.0577969 4.2430037 0.0000000 0.0000000 0.0000000 3.6786888 3 La 4.2430037 -0.0577969 0.0000000 0.0577969 4.2430037 0.0000000 0.0000000 0.0000000 3.6786888 4 La 4.2430037 -0.0577969 0.0000000 0.0577969 4.2430037 0.0000000 0.0000000 0.0000000 3.6786888 5 Si 2.9702463 -0.3267631 0.0000000 -0.3864367 3.4477737 0.0000000 0.0000000 0.0000000 3.4352747 6 Si 3.0195672 0.4149122 0.0000000 0.3552386 3.3984528 0.0000000 0.0000000 0.0000000 3.4352747 7 Si 3.6372165 0.0013614 0.0000000 -0.0583122 2.7808036 0.0000000 0.0000000 0.0000000 3.4352747 8 Si 3.6372165 0.0013614 0.0000000 -0.0583122 2.7808036 0.0000000 0.0000000 0.0000000 3.4352747 9 Si 3.0195672 0.4149122 0.0000000 0.3552386 3.3984528 0.0000000 0.0000000 0.0000000 3.4352747 10 Si 2.9702463 -0.3267631 0.0000000 -0.3864367 3.4477737 0.0000000 0.0000000 0.0000000 3.4352747 11 O -2.6626513 -0.5776074 0.0000000 -0.5898756 -1.6491939 0.0000000 0.0000000 0.0000000 -1.1930332 12 O -2.0511513 -0.3012540 -0.1676495 -0.3038143 -1.8306053 0.7502025 -0.2824805 0.7005058 -2.3473503 13 O -2.0511513 -0.3012540 0.1676495 -0.3038143 -1.8306053 -0.7502025 0.2824805 -0.7005058 -2.3473503 14 O -2.1477441 0.2480465 0.5658696 0.2454862 -1.7340125 0.5202900 0.4654156 0.5948882 -2.3473503 15 O -2.1477441 0.2480465 -0.5658696 0.2454862 -1.7340125 -0.5202900 -0.4654156 -0.5948882 -2.3473503 16 O -2.4080932 0.7368448 0.0000000 0.7245766 -1.9037519 0.0000000 0.0000000 0.0000000 -1.1930332 17 O -1.3970232 -0.1408350 0.0000000 -0.1531033 -2.9148219 0.0000000 0.0000000 0.0000000 -1.1930332 18 O -1.6237395 0.0570480 0.7335192 0.0544877 -2.2580171 -0.2299125 0.7478960 -0.1056176 -2.3473503 19 O -1.6237395 0.0570480 -0.7335192 0.0544877 -2.2580171 0.2299125 -0.7478960 0.1056176 -2.3473503 20 O -1.6237395 0.0570480 -0.7335192 0.0544877 -2.2580171 0.2299125 -0.7478960 0.1056176 -2.3473503 21 O -1.6237395 0.0570480 0.7335192 0.0544877 -2.2580171 -0.2299125 0.7478960 -0.1056176 -2.3473503 22 O -1.3970232 -0.1408350 0.0000000 -0.1531033 -2.9148219 0.0000000 0.0000000 0.0000000 -1.1930332 23 O -2.4080932 0.7368448 0.0000000 0.7245766 -1.9037519 0.0000000 0.0000000 0.0000000 -1.1930332 24 O -2.1477441 0.2480465 0.5658696 0.2454862 -1.7340125 0.5202900 0.4654156 0.5948882 -2.3473503 25 O -2.1477441 0.2480465 -0.5658696 0.2454862 -1.7340125 -0.5202900 -0.4654156 -0.5948882 -2.3473503 26 O -2.0511513 -0.3012540 0.1676495 -0.3038143 -1.8306053 -0.7502025 0.2824805 -0.7005058 -2.3473503 27 O -2.0511513 -0.3012540 -0.1676495 -0.3038143 -1.8306053 0.7502025 -0.2824805 0.7005058 -2.3473503 28 O -2.6626513 -0.5776074 0.0000000 -0.5898756 -1.6491939 0.0000000 0.0000000 0.0000000 -1.1930332 ---------------------------------------------------------------------------- fc3 was read from "fc3.hdf5". fc2 was read from "fc2.hdf5". ----------------------------- Force constants ------------------------------ Max drift of fc3: 0.00000175 (yxy) 0.00000175 (yxy) 0.00000175 (yyx) 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 ... [ 9 9 5 ] 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: 0.56, Number of G-points: 299, Lambda: 0.10 Running harmonic phonon calculations... -------------------- Lattice thermal conductivity (RTA) -------------------- ======================= Grid point 0 (1/45) ======================= q-point: ( 0.00 0.00 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 4.65e-08 4.65e-08 4.65e-08 4.65e-08 2.01e-04 2.01e-04 2.01e-04 2.01e-04 2.01e-04 2.01e-04 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 45 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 2.059 ( 0.000 0.000 0.000) 0.000 2.059 ( 0.000 0.000 0.000) 0.000 2.303 ( 0.000 0.000 0.000) 0.000 2.726 ( 0.000 0.000 0.000) 0.000 3.332 ( 0.000 0.000 0.000) 0.000 3.332 ( 0.000 0.000 0.000) 0.000 3.838 ( 0.000 0.000 0.000) 0.000 3.838 ( 0.000 0.000 0.000) 0.000 4.247 ( 0.000 0.000 0.000) 0.000 4.247 ( 0.000 0.000 0.000) 0.000 4.257 ( 0.000 0.000 0.000) 0.000 4.257 ( 0.000 0.000 0.000) 0.000 4.572 ( 0.000 0.000 0.000) 0.000 4.811 ( 0.000 0.000 0.000) 0.000 4.811 ( 0.000 0.000 0.000) 0.000 4.895 ( 0.000 0.000 0.000) 0.000 4.895 ( 0.000 0.000 0.000) 0.000 5.026 ( 0.000 0.000 0.000) 0.000 5.055 ( 0.000 0.000 0.000) 0.000 5.586 ( 0.000 0.000 0.000) 0.000 5.586 ( 0.000 0.000 0.000) 0.000 5.877 ( 0.000 0.000 0.000) 0.000 5.877 ( 0.000 0.000 0.000) 0.000 5.910 ( 0.000 0.000 0.000) 0.000 6.089 ( 0.000 0.000 0.000) 0.000 6.543 ( 0.000 0.000 0.000) 0.000 7.727 ( 0.000 0.000 0.000) 0.000 8.368 ( 0.000 0.000 0.000) 0.000 8.368 ( 0.000 0.000 0.000) 0.000 8.562 ( 0.000 0.000 0.000) 0.000 8.562 ( 0.000 0.000 0.000) 0.000 8.596 ( 0.000 0.000 0.000) 0.000 8.887 ( 0.000 0.000 0.000) 0.000 9.768 ( 0.000 0.000 0.000) 0.000 10.090 ( 0.000 0.000 0.000) 0.000 10.090 ( 0.000 0.000 0.000) 0.000 10.537 ( 0.000 0.000 0.000) 0.000 10.537 ( 0.000 0.000 0.000) 0.000 10.657 ( 0.000 0.000 0.000) 0.000 10.657 ( 0.000 0.000 0.000) 0.000 10.707 ( 0.000 0.000 0.000) 0.000 10.707 ( 0.000 0.000 0.000) 0.000 12.117 ( 0.000 0.000 0.000) 0.000 12.117 ( 0.000 0.000 0.000) 0.000 12.246 ( 0.000 0.000 0.000) 0.000 12.246 ( 0.000 0.000 0.000) 0.000 12.972 ( 0.000 0.000 0.000) 0.000 13.042 ( 0.000 0.000 0.000) 0.000 13.042 ( 0.000 0.000 0.000) 0.000 13.116 ( 0.000 0.000 0.000) 0.000 13.116 ( 0.000 0.000 0.000) 0.000 13.715 ( 0.000 0.000 0.000) 0.000 14.803 ( 0.000 0.000 0.000) 0.000 14.965 ( 0.000 0.000 0.000) 0.000 15.469 ( 0.000 0.000 0.000) 0.000 16.006 ( 0.000 0.000 0.000) 0.000 16.189 ( 0.000 0.000 0.000) 0.000 17.852 ( 0.000 0.000 0.000) 0.000 17.856 ( 0.000 0.000 0.000) 0.000 21.536 ( 0.000 0.000 0.000) 0.000 21.536 ( 0.000 0.000 0.000) 0.000 21.628 ( 0.000 0.000 0.000) 0.000 21.628 ( 0.000 0.000 0.000) 0.000 26.314 ( 0.000 0.000 0.000) 0.000 26.314 ( 0.000 0.000 0.000) 0.000 26.755 ( 0.000 0.000 0.000) 0.000 26.755 ( 0.000 0.000 0.000) 0.000 27.401 ( 0.000 0.000 0.000) 0.000 27.401 ( 0.000 0.000 0.000) 0.000 27.460 ( 0.000 0.000 0.000) 0.000 27.843 ( 0.000 0.000 0.000) 0.000 27.843 ( 0.000 0.000 0.000) 0.000 28.203 ( 0.000 0.000 0.000) 0.000 28.342 ( 0.000 0.000 0.000) 0.000 29.284 ( 0.000 0.000 0.000) 0.000 29.309 ( 0.000 0.000 0.000) 0.000 30.072 ( 0.000 0.000 0.000) 0.000 30.072 ( 0.000 0.000 0.000) 0.000 30.087 ( 0.000 0.000 0.000) 0.000 30.087 ( 0.000 0.000 0.000) 0.000 31.565 ( 0.000 0.000 0.000) 0.000 ======================= Grid point 1 (2/45) ======================= q-point: ( 0.11 0.00 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 4.65e-08 4.65e-08 4.65e-08 4.65e-08 2.01e-04 2.01e-04 2.01e-04 2.01e-04 2.01e-04 2.01e-04 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 123 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.461 ( 20.181 11.530 0.000) 23.243 0.521 ( 23.298 13.811 0.000) 27.084 0.910 ( 40.125 22.986 0.000) 46.243 1.912 ( -11.367 -6.785 0.000) 13.238 2.023 ( -1.818 -0.840 0.000) 2.003 2.553 ( 21.072 12.143 0.000) 24.320 2.656 ( -6.829 -3.926 0.000) 7.877 3.429 ( 7.410 4.464 0.000) 8.651 3.494 ( 12.998 7.320 0.000) 14.917 3.844 ( 0.461 -0.531 0.000) 0.703 3.851 ( 0.351 0.527 0.000) 0.633 4.128 ( -7.977 -4.212 0.000) 9.021 4.230 ( 2.877 -6.111 0.000) 6.755 4.246 ( -5.456 5.252 0.000) 7.573 4.343 ( 5.952 2.301 0.000) 6.381 4.521 ( -24.721 1.695 0.000) 24.779 4.638 ( 4.669 2.827 0.000) 5.458 4.686 ( -1.096 -27.209 0.000) 27.231 4.989 ( -2.343 -1.354 0.000) 2.706 5.040 ( -8.406 17.304 0.000) 19.238 5.160 ( 13.757 -3.034 0.000) 14.087 5.560 ( -2.096 -1.565 0.000) 2.616 5.604 ( 0.912 0.850 0.000) 1.247 5.797 ( -5.905 -2.990 0.000) 6.619 5.857 ( -1.291 -1.264 0.000) 1.807 5.913 ( 0.178 0.109 0.000) 0.209 6.164 ( 4.956 3.143 0.000) 5.868 6.263 ( 0.723 0.221 0.000) 0.756 6.455 ( -6.297 -3.804 0.000) 7.357 7.525 ( -16.601 -9.489 0.000) 19.122 8.100 ( -17.450 -9.961 0.000) 20.093 8.261 ( -19.478 -11.564 0.000) 22.652 8.350 ( -2.635 -1.442 0.000) 3.003 8.518 ( -3.815 -2.451 0.000) 4.535 8.741 ( 7.015 4.342 0.000) 8.251 9.140 ( 13.117 7.653 0.000) 15.187 9.803 ( 2.887 1.665 0.000) 3.332 10.104 ( 1.409 0.871 0.000) 1.656 10.307 ( 17.878 10.272 0.000) 20.619 10.500 ( -1.911 -2.438 0.000) 3.098 10.611 ( -4.013 -2.282 0.000) 4.616 10.647 ( -0.814 -0.511 0.000) 0.962 10.744 ( 0.830 5.320 0.000) 5.384 10.915 ( 18.759 7.627 0.000) 20.250 11.068 ( 8.142 4.247 0.000) 9.183 12.160 ( 3.539 2.589 0.000) 4.385 12.276 ( 2.903 1.159 0.000) 3.125 12.443 ( 16.375 9.441 0.000) 18.902 12.667 ( -15.856 -9.179 0.000) 18.321 12.975 ( -4.566 -1.655 0.000) 4.857 13.113 ( 2.739 -2.769 0.000) 3.895 13.163 ( 0.954 4.281 0.000) 4.386 13.320 ( 12.602 6.946 0.000) 14.390 13.635 ( -5.633 -3.216 0.000) 6.486 13.963 ( 2.925 1.732 0.000) 3.400 14.819 ( 1.403 0.799 0.000) 1.614 14.910 ( -4.933 -2.840 0.000) 5.692 15.370 ( -9.026 -5.205 0.000) 10.419 15.978 ( -2.480 -1.432 0.000) 2.864 16.126 ( -5.575 -3.218 0.000) 6.437 17.846 ( -0.678 -0.357 0.000) 0.766 17.855 ( 0.277 0.128 0.000) 0.305 21.548 ( 1.064 0.430 0.000) 1.148 21.609 ( -1.724 -0.898 0.000) 1.943 21.632 ( 0.449 0.307 0.000) 0.544 22.501 ( -3.374 -1.886 0.000) 3.866 26.302 ( -0.952 -0.621 0.000) 1.137 26.680 ( -6.291 -3.735 0.000) 7.316 26.784 ( 2.591 1.602 0.000) 3.047 26.996 ( 1.336 0.838 0.000) 1.577 27.397 ( -0.332 -0.224 0.000) 0.400 27.412 ( 0.863 0.551 0.000) 1.024 27.437 ( -1.728 -1.017 0.000) 2.005 27.852 ( 0.762 0.430 0.000) 0.875 27.931 ( 7.533 4.359 0.000) 8.704 28.211 ( 0.663 0.353 0.000) 0.752 28.336 ( -0.656 -0.379 0.000) 0.757 29.272 ( -0.787 -0.454 0.000) 0.908 29.304 ( -0.476 -0.271 0.000) 0.548 30.088 ( 0.859 2.041 0.000) 2.215 30.099 ( 3.121 -0.026 0.000) 3.121 30.169 ( 6.443 4.021 0.000) 7.594 31.398 ( -14.694 -8.484 0.000) 16.968 31.959 ( -2.521 -1.464 0.000) 2.915 ======================= Grid point 2 (3/45) ======================= q-point: ( 0.22 0.00 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 4.65e-08 4.65e-08 4.65e-08 4.65e-08 2.01e-04 2.01e-04 2.01e-04 2.01e-04 2.01e-04 2.01e-04 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 123 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.877 ( 18.581 8.988 0.000) 20.640 1.019 ( 21.433 13.007 0.000) 25.072 1.649 ( -10.053 -7.038 0.000) 12.272 1.722 ( 32.907 19.376 0.000) 38.188 2.040 ( 2.310 3.858 0.000) 4.497 2.449 ( -10.166 -7.062 0.000) 12.378 3.105 ( 25.966 13.563 0.000) 29.295 3.546 ( -0.533 0.931 0.000) 1.073 3.761 ( -12.392 -5.816 0.000) 13.689 3.779 ( 8.761 3.598 0.000) 9.471 3.808 ( -2.964 -5.909 0.000) 6.611 3.931 ( -9.315 -3.146 0.000) 9.832 4.141 ( -18.788 4.801 0.000) 19.392 4.152 ( 0.338 -4.236 0.000) 4.249 4.321 ( 5.435 7.014 0.000) 8.873 4.479 ( 7.285 2.632 0.000) 7.746 4.484 ( 5.952 -18.825 0.000) 19.744 4.747 ( 4.639 3.669 0.000) 5.915 4.975 ( 1.616 0.714 0.000) 1.767 5.018 ( -6.217 9.630 0.000) 11.463 5.366 ( 9.684 2.913 0.000) 10.113 5.499 ( -2.063 -3.420 0.000) 3.994 5.588 ( -3.616 -1.771 0.000) 4.027 5.668 ( -6.555 -1.477 0.000) 6.720 5.836 ( 0.213 -0.563 0.000) 0.602 5.913 ( -0.307 0.007 0.000) 0.307 6.206 ( -4.150 0.309 0.000) 4.161 6.238 ( -3.327 -3.025 0.000) 4.496 6.410 ( 6.194 0.871 0.000) 6.255 7.098 ( -20.624 -11.502 0.000) 23.614 7.706 ( -17.235 -10.657 0.000) 20.264 7.832 ( -18.473 -10.051 0.000) 21.030 8.284 ( -3.311 -1.963 0.000) 3.849 8.399 ( -6.609 -4.075 0.000) 7.764 8.861 ( 3.768 2.568 0.000) 4.560 9.374 ( 8.028 5.136 0.000) 9.530 9.866 ( 2.142 1.297 0.000) 2.504 10.165 ( 4.192 2.747 0.000) 5.011 10.458 ( 0.099 -2.296 0.000) 2.298 10.468 ( -7.811 -4.014 0.000) 8.783 10.618 ( -1.296 -1.589 0.000) 2.051 10.788 ( 22.380 12.848 0.000) 25.806 10.817 ( 1.669 4.906 0.000) 5.182 11.231 ( 7.347 8.999 0.000) 11.617 11.453 ( 29.919 9.783 0.000) 31.478 12.268 ( 5.308 3.652 0.000) 6.443 12.323 ( -15.201 -8.620 0.000) 17.475 12.367 ( 5.514 3.928 0.000) 6.771 12.860 ( 19.679 9.418 0.000) 21.816 12.888 ( -4.401 -0.787 0.000) 4.470 13.134 ( 3.909 -4.810 0.000) 6.198 13.219 ( 0.780 5.755 0.000) 5.807 13.518 ( -4.484 -1.655 0.000) 4.780 13.566 ( 9.777 5.664 0.000) 11.299 14.000 ( -0.140 0.216 0.000) 0.258 14.756 ( -8.701 -5.271 0.000) 10.173 14.859 ( 1.903 1.294 0.000) 2.301 15.076 ( -17.517 -10.058 0.000) 20.199 15.902 ( -4.264 -2.453 0.000) 4.919 15.966 ( -8.156 -4.757 0.000) 9.442 17.845 ( 0.816 0.779 0.000) 1.128 17.866 ( 0.865 0.206 0.000) 0.889 21.532 ( -3.009 -2.601 0.000) 3.977 21.592 ( 0.421 1.593 0.000) 1.648 21.656 ( 2.215 0.498 0.000) 2.270 22.401 ( -5.635 -2.835 0.000) 6.308 26.272 ( -1.578 -1.414 0.000) 2.118 26.509 ( -8.371 -4.786 0.000) 9.642 26.866 ( 4.504 2.931 0.000) 5.374 27.041 ( 2.608 1.603 0.000) 3.061 27.383 ( -1.128 -0.917 0.000) 1.454 27.402 ( -1.042 -0.163 0.000) 1.055 27.439 ( 1.448 0.674 0.000) 1.597 27.873 ( 1.097 0.583 0.000) 1.243 28.156 ( 12.671 7.360 0.000) 14.653 28.229 ( 0.962 0.407 0.000) 1.045 28.311 ( -1.595 -0.929 0.000) 1.846 29.259 ( -0.395 -0.223 0.000) 0.453 29.287 ( -1.060 -0.586 0.000) 1.211 30.136 ( 2.765 1.675 0.000) 3.233 30.169 ( 3.927 2.121 0.000) 4.463 30.326 ( 6.674 4.032 0.000) 7.798 30.961 ( -23.937 -13.823 0.000) 27.641 31.882 ( -4.223 -2.490 0.000) 4.903 ======================= Grid point 3 (4/45) ======================= q-point: ( 0.33 0.00 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 4.65e-08 4.65e-08 4.65e-08 4.65e-08 2.01e-04 2.01e-04 2.01e-04 2.01e-04 2.01e-04 2.01e-04 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 123 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.222 ( 16.046 0.059 0.000) 16.047 1.460 ( 18.347 9.782 0.000) 20.792 1.528 ( -1.536 4.554 0.000) 4.807 2.085 ( -5.382 3.478 0.000) 6.408 2.305 ( 15.076 15.801 0.000) 21.840 2.313 ( 5.701 -4.011 0.000) 6.971 3.218 ( -10.526 -18.958 0.000) 21.685 3.368 ( -18.139 -6.545 0.000) 19.284 3.577 ( -10.656 -9.217 0.000) 14.089 3.578 ( -7.520 -7.027 0.000) 10.292 3.769 ( 8.675 9.890 0.000) 13.155 3.997 ( -7.122 4.146 0.000) 8.241 4.029 ( 3.875 7.822 0.000) 8.729 4.193 ( 6.485 -3.307 0.000) 7.279 4.524 ( 7.086 8.581 0.000) 11.129 4.600 ( 18.199 2.272 0.000) 18.340 4.631 ( 8.373 2.897 0.000) 8.860 4.866 ( 5.368 4.381 0.000) 6.928 5.042 ( 4.052 1.811 0.000) 4.438 5.073 ( 3.683 6.076 0.000) 7.105 5.438 ( -0.176 -5.026 0.000) 5.030 5.472 ( -5.697 -3.547 0.000) 6.711 5.505 ( 2.900 2.834 0.000) 4.055 5.551 ( -6.252 -1.338 0.000) 6.393 5.817 ( -4.846 2.143 0.000) 5.299 5.911 ( -0.127 1.174 0.000) 1.181 6.063 ( -11.243 -9.715 0.000) 14.859 6.162 ( 0.848 -0.183 0.000) 0.867 6.576 ( 9.255 3.054 0.000) 9.746 6.694 ( -15.611 -7.874 0.000) 17.485 7.363 ( -12.899 -7.721 0.000) 15.033 7.494 ( -12.012 -7.110 0.000) 13.958 8.219 ( -2.701 -0.866 0.000) 2.837 8.240 ( -6.966 -4.419 0.000) 8.249 8.923 ( 1.783 1.368 0.000) 2.247 9.512 ( 4.211 3.219 0.000) 5.300 9.886 ( -0.373 0.228 0.000) 0.437 10.275 ( -4.992 -6.792 0.000) 8.429 10.289 ( 1.721 6.159 0.000) 6.394 10.466 ( 2.710 -1.283 0.000) 2.999 10.572 ( -1.897 -2.459 0.000) 3.106 10.882 ( 0.979 3.909 0.000) 4.030 11.239 ( 17.863 9.678 0.000) 20.316 11.409 ( 5.553 5.648 0.000) 7.921 12.021 ( -12.349 -6.538 0.000) 13.973 12.036 ( 23.543 10.774 0.000) 25.891 12.396 ( 8.931 0.364 0.000) 8.938 12.548 ( 9.854 10.623 0.000) 14.490 12.819 ( -3.327 -0.180 0.000) 3.332 13.139 ( 7.582 -2.183 0.000) 7.890 13.141 ( 1.631 -3.080 0.000) 3.486 13.319 ( 5.263 4.691 0.000) 7.050 13.524 ( 3.710 6.452 0.000) 7.443 13.743 ( 5.885 4.259 0.000) 7.264 13.948 ( -5.861 -2.124 0.000) 6.234 14.541 ( -9.968 -6.236 0.000) 11.758 14.630 ( -21.784 -12.685 0.000) 25.208 14.899 ( 1.466 1.034 0.000) 1.794 15.787 ( -6.129 -3.390 0.000) 7.005 15.818 ( -4.361 -2.796 0.000) 5.180 17.881 ( 0.633 1.922 0.000) 2.024 17.892 ( 2.827 0.096 0.000) 2.828 21.444 ( -3.839 -2.595 0.000) 4.634 21.621 ( 0.610 2.594 0.000) 2.665 21.705 ( 3.302 -0.734 0.000) 3.382 22.277 ( -5.837 -2.385 0.000) 6.306 26.215 ( -3.070 -2.909 0.000) 4.230 26.359 ( -4.802 -2.124 0.000) 5.251 26.978 ( 5.015 3.505 0.000) 6.119 27.102 ( 2.653 1.334 0.000) 2.969 27.352 ( -1.232 -0.836 0.000) 1.489 27.395 ( -0.194 0.137 0.000) 0.237 27.468 ( 1.257 0.620 0.000) 1.402 27.895 ( 0.899 0.447 0.000) 1.004 28.246 ( 0.543 0.297 0.000) 0.619 28.268 ( -2.078 -1.414 0.000) 2.513 28.473 ( 15.634 9.096 0.000) 18.088 29.254 ( -0.104 0.011 0.000) 0.104 29.261 ( -1.216 -0.712 0.000) 1.409 30.205 ( 3.590 1.371 0.000) 3.843 30.256 ( 3.379 2.833 0.000) 4.409 30.405 ( -25.251 -14.593 0.000) 29.165 30.438 ( 3.184 1.861 0.000) 3.688 31.786 ( -4.168 -2.512 0.000) 4.866 ======================= Grid point 4 (5/45) ======================= q-point: ( 0.44 0.00 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 4.65e-08 4.65e-08 4.65e-08 4.65e-08 2.01e-04 2.01e-04 2.01e-04 2.01e-04 2.01e-04 2.01e-04 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 123 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.407 ( 13.373 -6.595 0.000) 14.910 1.552 ( -9.894 8.807 0.000) 13.246 1.773 ( 10.286 3.092 0.000) 10.740 2.083 ( 3.289 3.126 0.000) 4.537 2.445 ( -8.332 8.070 0.000) 11.599 2.496 ( 16.152 1.257 0.000) 16.201 2.917 ( -23.977 -7.606 0.000) 25.154 2.998 ( 3.188 -10.631 0.000) 11.099 3.387 ( -3.670 -6.437 0.000) 7.409 3.406 ( -3.399 -3.391 0.000) 4.801 3.925 ( -0.274 6.910 0.000) 6.915 3.966 ( -0.849 0.727 0.000) 1.118 4.114 ( 0.636 2.973 0.000) 3.040 4.253 ( 2.772 -1.151 0.000) 3.002 4.652 ( 2.289 2.592 0.000) 3.458 4.773 ( 3.770 2.023 0.000) 4.279 5.001 ( 5.225 3.291 0.000) 6.175 5.051 ( 23.534 10.464 0.000) 25.755 5.108 ( 1.403 0.848 0.000) 1.639 5.216 ( 7.574 2.118 0.000) 7.865 5.373 ( -3.095 -0.114 0.000) 3.097 5.393 ( -0.315 -4.802 0.000) 4.812 5.460 ( -1.808 -1.319 0.000) 2.238 5.496 ( -7.737 3.112 0.000) 8.339 5.686 ( -15.994 -14.139 0.000) 21.348 5.739 ( -4.798 1.503 0.000) 5.028 5.948 ( 1.339 1.220 0.000) 1.812 6.201 ( 2.026 0.222 0.000) 2.038 6.467 ( -5.596 -2.559 0.000) 6.153 6.721 ( 4.377 1.561 0.000) 4.647 7.163 ( -4.852 -2.685 0.000) 5.545 7.314 ( -3.969 -2.789 0.000) 4.851 8.117 ( -3.394 -1.735 0.000) 3.812 8.184 ( -0.780 -0.381 0.000) 0.868 8.950 ( 0.531 0.447 0.000) 0.694 9.579 ( 1.354 1.171 0.000) 1.790 9.875 ( -0.648 0.123 0.000) 0.660 10.120 ( -4.205 -2.628 0.000) 4.959 10.415 ( 4.401 4.242 0.000) 6.113 10.503 ( 1.872 -0.409 0.000) 1.916 10.508 ( -2.661 -3.344 0.000) 4.274 10.919 ( 0.173 1.722 0.000) 1.731 11.511 ( 2.179 1.839 0.000) 2.851 11.540 ( 10.131 4.950 0.000) 11.276 11.798 ( -8.398 -3.978 0.000) 9.292 12.278 ( 2.039 3.150 0.000) 3.753 12.537 ( 4.912 0.016 0.000) 4.912 12.778 ( -1.326 0.002 0.000) 1.326 12.986 ( 23.341 13.378 0.000) 26.903 13.137 ( 0.356 -0.948 0.000) 1.012 13.162 ( 2.526 -2.675 0.000) 3.679 13.448 ( 4.416 2.303 0.000) 4.981 13.617 ( -6.119 -3.116 0.000) 6.866 13.746 ( -9.256 -0.940 0.000) 9.303 13.835 ( 1.618 1.984 0.000) 2.560 14.246 ( -9.159 -6.175 0.000) 11.047 14.352 ( -5.324 -3.581 0.000) 6.416 14.923 ( 0.510 0.382 0.000) 0.637 15.693 ( -2.211 -1.229 0.000) 2.530 15.749 ( -1.683 -1.105 0.000) 2.013 17.898 ( 0.315 0.454 0.000) 0.552 17.939 ( 1.514 0.612 0.000) 1.633 21.377 ( -1.696 -1.080 0.000) 2.011 21.657 ( 0.477 2.225 0.000) 2.276 21.735 ( 1.541 -1.598 0.000) 2.220 22.186 ( -2.723 -0.824 0.000) 2.845 26.143 ( -1.880 -1.594 0.000) 2.465 26.306 ( -1.042 -0.300 0.000) 1.084 27.077 ( 2.792 2.197 0.000) 3.553 27.138 ( 0.706 -0.023 0.000) 0.707 27.332 ( -0.463 -0.302 0.000) 0.553 27.394 ( -0.027 0.069 0.000) 0.074 27.488 ( 0.495 0.245 0.000) 0.552 27.909 ( 0.338 0.161 0.000) 0.375 28.227 ( -1.230 -0.526 0.000) 1.338 28.254 ( 0.267 -0.139 0.000) 0.301 28.791 ( 10.700 6.223 0.000) 12.378 29.240 ( -0.584 -0.286 0.000) 0.650 29.254 ( 0.009 -0.015 0.000) 0.017 29.936 ( -14.387 -8.326 0.000) 16.622 30.266 ( 2.063 0.565 0.000) 2.139 30.318 ( 1.214 1.526 0.000) 1.950 30.473 ( 0.457 0.182 0.000) 0.492 31.715 ( -1.796 -1.101 0.000) 2.107 ======================= Grid point 10 (6/45) ======================= q-point: ( 0.11 0.11 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 4.65e-08 4.65e-08 4.65e-08 4.65e-08 2.01e-04 2.01e-04 2.01e-04 2.01e-04 2.01e-04 2.01e-04 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 123 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.760 ( 9.214 17.670 0.000) 19.928 0.857 ( 11.666 19.068 0.000) 22.354 1.525 ( 20.418 35.383 0.000) 40.852 1.793 ( -5.116 -4.767 0.000) 6.993 1.945 ( 0.007 -4.807 0.000) 4.807 2.524 ( -5.789 -9.258 0.000) 10.919 2.955 ( 15.274 27.373 0.000) 31.346 3.524 ( 2.586 3.055 0.000) 4.002 3.732 ( 7.730 14.588 0.000) 16.510 3.822 ( -3.108 -4.674 0.000) 5.613 3.837 ( -4.305 -3.258 0.000) 5.399 4.035 ( -0.433 -8.547 0.000) 8.558 4.081 ( -8.350 -4.697 0.000) 9.580 4.192 ( 2.771 -19.394 0.000) 19.591 4.362 ( 8.009 1.292 0.000) 8.113 4.393 ( -1.409 8.780 0.000) 8.892 4.589 ( -25.476 0.400 0.000) 25.479 4.723 ( 3.700 5.201 0.000) 6.383 4.968 ( 0.052 0.286 0.000) 0.291 5.001 ( 16.741 -7.579 0.000) 18.377 5.264 ( -1.866 7.350 0.000) 7.583 5.512 ( -3.125 -3.056 0.000) 4.371 5.613 ( -0.200 -0.889 0.000) 0.911 5.713 ( -0.828 -5.411 0.000) 5.474 5.811 ( -3.220 -2.768 0.000) 4.246 5.913 ( -0.064 -0.271 0.000) 0.278 6.260 ( 6.187 3.896 0.000) 7.312 6.273 ( -0.913 -0.312 0.000) 0.965 6.361 ( -4.964 -2.123 0.000) 5.399 7.211 ( -11.937 -21.196 0.000) 24.326 7.824 ( -10.925 -17.862 0.000) 20.938 7.957 ( -9.381 -17.277 0.000) 19.659 8.267 ( -3.405 -5.629 0.000) 6.579 8.451 ( -3.559 -5.629 0.000) 6.660 8.813 ( 2.106 2.949 0.000) 3.624 9.344 ( 6.779 11.116 0.000) 13.020 9.850 ( 1.397 2.382 0.000) 2.762 10.134 ( 1.674 2.493 0.000) 3.003 10.523 ( -3.282 -6.774 0.000) 7.527 10.542 ( -1.827 4.080 0.000) 4.470 10.616 ( 1.852 5.823 0.000) 6.111 10.663 ( 9.936 16.148 0.000) 18.960 10.740 ( 5.619 -1.391 0.000) 5.789 11.164 ( 12.416 12.889 0.000) 17.896 11.291 ( 4.367 21.421 0.000) 21.862 12.259 ( 5.158 7.063 0.000) 8.746 12.333 ( 2.515 4.591 0.000) 5.235 12.413 ( -8.979 -15.687 0.000) 18.075 12.737 ( 10.254 19.796 0.000) 22.294 12.916 ( -0.505 -3.992 0.000) 4.024 13.106 ( -3.756 2.203 0.000) 4.354 13.224 ( 4.489 1.923 0.000) 4.884 13.501 ( 5.825 10.335 0.000) 11.864 13.541 ( -2.923 -5.877 0.000) 6.563 13.995 ( 0.627 0.751 0.000) 0.978 14.803 ( -4.672 -7.629 0.000) 8.946 14.850 ( 1.196 1.654 0.000) 2.041 15.172 ( -8.938 -15.548 0.000) 17.934 15.926 ( -2.227 -3.856 0.000) 4.453 16.014 ( -4.625 -7.977 0.000) 9.221 17.840 ( 0.224 0.108 0.000) 0.248 17.863 ( 0.350 0.869 0.000) 0.936 21.563 ( -2.020 0.024 0.000) 2.020 21.586 ( 1.757 -1.127 0.000) 2.087 21.639 ( 0.070 1.112 0.000) 1.114 22.431 ( -2.779 -5.315 0.000) 5.998 26.278 ( -1.311 -1.687 0.000) 2.137 26.557 ( -5.024 -8.610 0.000) 9.969 26.845 ( 2.806 4.409 0.000) 5.226 27.021 ( 1.285 2.030 0.000) 2.402 27.389 ( -0.560 -0.562 0.000) 0.794 27.405 ( -0.740 -1.961 0.000) 2.096 27.434 ( 0.774 1.599 0.000) 1.776 27.868 ( 0.621 1.143 0.000) 1.301 28.084 ( 6.633 11.429 0.000) 13.214 28.224 ( 0.467 1.006 0.000) 1.109 28.320 ( -0.758 -1.308 0.000) 1.512 29.262 ( -0.277 -0.484 0.000) 0.558 29.293 ( -0.501 -0.901 0.000) 1.031 30.081 ( 0.940 1.513 0.000) 1.781 30.213 ( 3.018 5.926 0.000) 6.650 30.270 ( 4.504 7.078 0.000) 8.390 31.096 ( -12.834 -22.227 0.000) 25.666 31.898 ( -2.802 -4.788 0.000) 5.548 ======================= Grid point 11 (7/45) ======================= q-point: ( 0.22 0.11 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 4.65e-08 4.65e-08 4.65e-08 4.65e-08 2.01e-04 2.01e-04 2.01e-04 2.01e-04 2.01e-04 2.01e-04 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 123 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.054 ( 9.340 10.967 0.000) 14.406 1.207 ( 15.416 5.286 0.000) 16.296 1.678 ( -6.780 9.978 0.000) 12.063 2.035 ( 12.670 -3.162 0.000) 13.059 2.138 ( 20.670 19.369 0.000) 28.327 2.304 ( -10.487 -7.188 0.000) 12.714 3.277 ( -8.339 -2.486 0.000) 8.702 3.497 ( -4.210 -5.943 0.000) 7.283 3.625 ( -10.895 -10.967 0.000) 15.458 3.712 ( -15.610 -8.601 0.000) 17.823 3.740 ( 9.459 7.841 0.000) 12.287 3.975 ( 3.223 -9.374 0.000) 9.913 4.094 ( 6.779 12.500 0.000) 14.220 4.251 ( -9.106 4.712 0.000) 10.253 4.322 ( 9.941 4.970 0.000) 11.114 4.499 ( 6.218 5.773 0.000) 8.485 4.545 ( 7.353 9.265 0.000) 11.828 4.837 ( 4.070 4.754 0.000) 6.258 5.014 ( 2.695 3.924 0.000) 4.760 5.116 ( 1.586 1.820 0.000) 2.414 5.357 ( 9.368 -1.439 0.000) 9.478 5.412 ( -3.669 -4.991 0.000) 6.194 5.534 ( -4.891 -3.824 0.000) 6.209 5.637 ( -6.125 -2.828 0.000) 6.746 5.795 ( 5.105 -2.774 0.000) 5.810 5.905 ( 0.252 -1.119 0.000) 1.147 6.178 ( -8.955 -4.371 0.000) 9.965 6.270 ( -7.230 4.970 0.000) 8.774 6.432 ( 10.106 3.080 0.000) 10.565 6.808 ( -12.788 -17.726 0.000) 21.857 7.471 ( -12.415 -12.632 0.000) 17.712 7.665 ( -11.903 -6.620 0.000) 13.620 8.153 ( -1.076 -10.213 0.000) 10.270 8.312 ( -5.365 -6.377 0.000) 8.334 8.862 ( 3.004 -1.544 0.000) 3.378 9.532 ( 3.714 9.662 0.000) 10.351 9.864 ( 0.150 -2.661 0.000) 2.665 10.203 ( 3.383 0.412 0.000) 3.408 10.390 ( -4.960 -3.075 0.000) 5.836 10.528 ( -5.119 7.937 0.000) 9.444 10.587 ( -2.203 -1.409 0.000) 2.615 10.840 ( 6.615 -1.467 0.000) 6.776 11.093 ( 14.764 17.740 0.000) 23.080 11.467 ( 3.049 14.633 0.000) 14.947 11.682 ( 24.577 14.950 0.000) 28.766 12.120 ( -9.813 -11.845 0.000) 15.382 12.385 ( 1.487 7.523 0.000) 7.669 12.504 ( 8.986 10.538 0.000) 13.849 12.881 ( -1.727 0.058 0.000) 1.728 13.033 ( 5.929 8.071 0.000) 10.015 13.085 ( 0.171 -0.081 0.000) 0.189 13.305 ( 2.730 3.591 0.000) 4.511 13.485 ( 2.871 -1.926 0.000) 3.458 13.682 ( 6.385 5.817 0.000) 8.637 13.982 ( -1.464 -2.451 0.000) 2.855 14.615 ( -7.801 -9.102 0.000) 11.988 14.791 ( -16.327 -19.826 0.000) 25.683 14.891 ( 1.372 1.837 0.000) 2.293 15.839 ( -3.882 -3.983 0.000) 5.562 15.852 ( -5.238 -6.642 0.000) 8.459 17.858 ( 1.330 0.192 0.000) 1.343 17.889 ( 1.088 2.690 0.000) 2.902 21.496 ( -4.127 -1.362 0.000) 4.346 21.625 ( 2.613 -0.277 0.000) 2.628 21.661 ( 0.706 2.518 0.000) 2.615 22.322 ( -3.869 -5.396 0.000) 6.639 26.229 ( -2.257 -2.629 0.000) 3.465 26.389 ( -4.754 -7.487 0.000) 8.868 26.950 ( 3.965 5.421 0.000) 6.717 27.074 ( 2.436 2.135 0.000) 3.239 27.364 ( -1.307 -0.995 0.000) 1.642 27.386 ( 0.204 -1.370 0.000) 1.385 27.467 ( 0.879 2.019 0.000) 2.202 27.890 ( 0.676 1.115 0.000) 1.304 28.240 ( 0.306 0.407 0.000) 0.509 28.287 ( -1.507 -1.402 0.000) 2.058 28.353 ( 11.456 13.145 0.000) 17.437 29.256 ( -0.137 -0.031 0.000) 0.141 29.271 ( -0.933 -1.053 0.000) 1.407 30.134 ( 3.367 1.429 0.000) 3.657 30.323 ( 1.078 10.179 0.000) 10.236 30.400 ( 4.229 3.398 0.000) 5.425 30.601 ( -19.590 -22.955 0.000) 30.177 31.786 ( -3.201 -7.566 0.000) 8.215 ======================= Grid point 12 (8/45) ======================= q-point: ( 0.33 0.11 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 4.65e-08 4.65e-08 4.65e-08 4.65e-08 2.01e-04 2.01e-04 2.01e-04 2.01e-04 2.01e-04 2.01e-04 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 123 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.263 ( 5.391 8.999 0.000) 10.490 1.427 ( 16.197 -14.594 0.000) 21.802 1.817 ( -0.924 21.099 0.000) 21.119 2.074 ( -5.051 -3.463 0.000) 6.124 2.243 ( 13.682 -2.740 0.000) 13.954 2.542 ( 15.068 2.625 0.000) 15.295 2.895 ( -16.892 -13.439 0.000) 21.585 3.238 ( -22.536 -6.520 0.000) 23.460 3.409 ( -5.307 -0.398 0.000) 5.322 3.411 ( -3.937 -8.465 0.000) 9.336 3.940 ( 6.560 -15.202 0.000) 16.557 4.000 ( 3.266 2.444 0.000) 4.080 4.161 ( -10.361 19.300 0.000) 21.905 4.298 ( 2.741 11.140 0.000) 11.473 4.639 ( 3.794 4.743 0.000) 6.074 4.752 ( 25.442 12.634 0.000) 28.406 4.763 ( 5.688 9.966 0.000) 11.475 4.948 ( 4.672 3.288 0.000) 5.713 5.103 ( 2.118 4.619 0.000) 5.081 5.162 ( 1.936 3.908 0.000) 4.361 5.323 ( 0.092 -5.515 0.000) 5.515 5.419 ( -4.423 -3.289 0.000) 5.512 5.474 ( 7.179 -4.811 0.000) 8.642 5.501 ( -5.374 -4.151 0.000) 6.790 5.823 ( -1.099 -1.165 0.000) 1.601 5.872 ( -14.749 -9.650 0.000) 17.625 5.924 ( -1.615 -0.942 0.000) 1.870 6.240 ( -3.554 7.841 0.000) 8.609 6.494 ( -6.833 -13.228 0.000) 14.888 6.624 ( 9.035 2.391 0.000) 9.346 7.214 ( -7.838 -5.192 0.000) 9.401 7.462 ( -10.027 2.723 0.000) 10.390 8.041 ( 1.112 -12.834 0.000) 12.882 8.187 ( -1.803 -6.102 0.000) 6.363 8.885 ( 3.088 -4.040 0.000) 5.085 9.647 ( -0.727 9.243 0.000) 9.271 9.810 ( 0.711 -8.965 0.000) 8.993 10.165 ( -3.375 -3.744 0.000) 5.041 10.401 ( 2.957 4.976 0.000) 5.789 10.530 ( -2.926 -1.474 0.000) 3.277 10.542 ( -2.381 7.898 0.000) 8.249 10.912 ( 2.903 -0.540 0.000) 2.953 11.434 ( 10.338 9.935 0.000) 14.338 11.593 ( -3.433 13.636 0.000) 14.062 11.882 ( -7.756 -7.634 0.000) 10.883 12.214 ( 21.177 7.725 0.000) 22.542 12.465 ( -0.604 7.648 0.000) 7.672 12.804 ( 14.308 14.866 0.000) 20.633 12.853 ( -4.049 3.826 0.000) 5.570 13.093 ( 1.831 -1.695 0.000) 2.495 13.105 ( 2.200 -0.512 0.000) 2.259 13.401 ( 4.452 4.023 0.000) 6.000 13.570 ( 5.817 -2.949 0.000) 6.522 13.803 ( 3.707 1.150 0.000) 3.881 13.887 ( -7.784 -4.171 0.000) 8.831 14.312 ( -14.600 -20.256 0.000) 24.969 14.403 ( -6.967 -7.412 0.000) 10.172 14.923 ( 0.598 1.261 0.000) 1.396 15.721 ( -3.522 -3.148 0.000) 4.724 15.760 ( -2.139 -3.102 0.000) 3.767 17.877 ( 1.205 -0.702 0.000) 1.395 17.944 ( 1.189 3.599 0.000) 3.790 21.420 ( -3.767 0.005 0.000) 3.767 21.650 ( 1.818 -2.617 0.000) 3.186 21.714 ( 1.236 4.943 0.000) 5.095 22.214 ( -3.219 -4.376 0.000) 5.432 26.157 ( -2.611 -2.725 0.000) 3.774 26.287 ( -0.428 -5.223 0.000) 5.240 27.063 ( 3.214 4.934 0.000) 5.888 27.126 ( 1.369 1.364 0.000) 1.933 27.338 ( -0.794 -0.609 0.000) 1.001 27.379 ( 0.599 -1.446 0.000) 1.565 27.496 ( 0.222 1.938 0.000) 1.951 27.908 ( 0.336 0.837 0.000) 0.901 28.226 ( -0.802 -2.196 0.000) 2.338 28.266 ( -0.588 1.060 0.000) 1.212 28.688 ( 12.558 13.367 0.000) 18.340 29.243 ( -0.665 -1.082 0.000) 1.270 29.259 ( -0.221 0.389 0.000) 0.448 30.074 ( -17.705 -19.469 0.000) 26.316 30.205 ( 3.119 1.452 0.000) 3.440 30.428 ( -0.502 9.658 0.000) 9.671 30.463 ( -0.052 3.198 0.000) 3.198 31.669 ( -0.221 -9.787 0.000) 9.790 ======================= Grid point 13 (9/45) ======================= q-point: ( 0.44 0.11 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 4.65e-08 4.65e-08 4.65e-08 4.65e-08 2.01e-04 2.01e-04 2.01e-04 2.01e-04 2.01e-04 2.01e-04 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 123 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.422 ( 3.577 7.269 0.000) 8.102 1.499 ( 18.251 -27.508 0.000) 33.012 1.762 ( -16.372 11.543 0.000) 20.032 2.086 ( -0.601 -3.366 0.000) 3.419 2.454 ( -12.797 -7.032 0.000) 14.601 2.580 ( 22.525 10.572 0.000) 24.883 2.788 ( -20.499 -7.321 0.000) 21.767 2.878 ( 18.978 -5.118 0.000) 19.656 3.368 ( 3.120 -0.363 0.000) 3.142 3.443 ( -0.899 14.416 0.000) 14.445 3.909 ( 8.870 -17.625 0.000) 19.731 3.930 ( -5.759 -4.904 0.000) 7.564 4.172 ( -13.014 17.586 0.000) 21.878 4.382 ( -3.430 7.556 0.000) 8.298 4.689 ( -2.505 2.516 0.000) 3.550 4.857 ( -3.661 5.575 0.000) 6.670 5.023 ( 0.918 -1.259 0.000) 1.558 5.139 ( -1.633 2.202 0.000) 2.742 5.215 ( 3.351 4.191 0.000) 5.366 5.257 ( 8.360 1.108 0.000) 8.433 5.317 ( 1.750 -3.418 0.000) 3.840 5.368 ( 3.129 -0.420 0.000) 3.157 5.427 ( -12.900 -10.206 0.000) 16.449 5.433 ( 2.073 -1.364 0.000) 2.482 5.564 ( 5.942 3.616 0.000) 6.956 5.754 ( -5.205 0.305 0.000) 5.214 5.930 ( 0.987 -2.445 0.000) 2.637 6.267 ( -2.845 6.563 0.000) 7.153 6.357 ( 3.813 -8.755 0.000) 9.549 6.731 ( 1.859 -0.816 0.000) 2.030 7.129 ( -0.721 2.318 0.000) 2.427 7.395 ( -4.619 8.446 0.000) 9.626 7.978 ( 6.070 -11.014 0.000) 12.576 8.143 ( 2.821 -5.278 0.000) 5.985 8.890 ( 2.771 -5.062 0.000) 5.770 9.681 ( -4.942 7.700 0.000) 9.149 9.758 ( 5.222 -10.041 0.000) 11.318 10.115 ( -0.385 0.891 0.000) 0.971 10.457 ( -3.386 -1.502 0.000) 3.704 10.500 ( 2.329 3.669 0.000) 4.346 10.584 ( -2.200 7.838 0.000) 8.141 10.914 ( -0.999 -2.291 0.000) 2.499 11.614 ( 1.214 1.788 0.000) 2.162 11.619 ( -6.918 9.842 0.000) 12.031 11.732 ( -1.091 -1.929 0.000) 2.216 12.376 ( -6.279 5.635 0.000) 8.436 12.536 ( 2.811 0.657 0.000) 2.887 12.825 ( -3.958 4.712 0.000) 6.154 13.135 ( 1.158 1.614 0.000) 1.987 13.136 ( 1.358 0.516 0.000) 1.453 13.206 ( 6.647 4.210 0.000) 7.868 13.483 ( -0.106 1.380 0.000) 1.384 13.511 ( -1.046 -2.004 0.000) 2.261 13.647 ( -2.948 -11.257 0.000) 11.637 13.817 ( 0.404 -3.811 0.000) 3.832 14.118 ( 6.057 -6.869 0.000) 9.158 14.306 ( 1.391 -1.064 0.000) 1.751 14.933 ( -0.445 0.585 0.000) 0.735 15.677 ( 0.147 -0.403 0.000) 0.429 15.727 ( 0.805 -1.049 0.000) 1.322 17.883 ( 0.578 -1.274 0.000) 1.399 17.975 ( -1.175 2.289 0.000) 2.573 21.388 ( -1.057 2.152 0.000) 2.397 21.636 ( 0.329 -3.630 0.000) 3.645 21.777 ( -0.281 5.070 0.000) 5.078 22.151 ( 0.433 -2.840 0.000) 2.873 26.124 ( 0.907 -0.265 0.000) 0.945 26.258 ( 1.984 -4.318 0.000) 4.752 27.114 ( -2.017 1.250 0.000) 2.373 27.148 ( 0.382 1.286 0.000) 1.342 27.328 ( 0.076 -0.045 0.000) 0.089 27.377 ( 0.780 -1.514 0.000) 1.703 27.508 ( -0.805 1.452 0.000) 1.660 27.916 ( -0.235 0.481 0.000) 0.535 28.204 ( 0.692 -1.368 0.000) 1.533 28.270 ( -0.484 1.232 0.000) 1.324 28.904 ( -3.052 5.168 0.000) 6.002 29.231 ( 0.264 -0.541 0.000) 0.602 29.259 ( -0.254 0.453 0.000) 0.519 29.785 ( 4.047 -6.948 0.000) 8.041 30.244 ( 0.123 0.067 0.000) 0.140 30.458 ( -0.029 -1.186 0.000) 1.187 30.486 ( -6.583 12.064 0.000) 13.744 31.618 ( 5.212 -8.848 0.000) 10.269 ======================= Grid point 15 (10/45) ======================= q-point: (-0.44 0.11 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 4.65e-08 4.65e-08 4.65e-08 4.65e-08 2.01e-04 2.01e-04 2.01e-04 2.01e-04 2.01e-04 2.01e-04 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 123 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.420 ( -9.060 -4.409 0.000) 10.076 1.460 ( 3.480 -22.416 0.000) 22.685 1.656 ( -10.443 15.876 0.000) 19.003 2.002 ( -1.118 -4.543 0.000) 4.678 2.296 ( -0.913 -5.401 0.000) 5.478 2.431 ( -10.657 -6.693 0.000) 12.584 3.108 ( 22.547 12.081 0.000) 25.580 3.170 ( 17.193 2.231 0.000) 17.337 3.492 ( 8.648 5.660 0.000) 10.335 3.565 ( -1.908 12.125 0.000) 12.274 3.784 ( -2.535 -8.542 0.000) 8.910 3.900 ( 8.153 -14.120 0.000) 16.305 4.091 ( -13.555 14.259 0.000) 19.674 4.335 ( -7.791 2.597 0.000) 8.212 4.604 ( -8.167 -0.986 0.000) 8.227 4.767 ( -10.090 0.018 0.000) 10.090 4.864 ( -21.315 -9.898 0.000) 23.501 4.933 ( -5.987 -2.788 0.000) 6.604 5.107 ( -4.561 0.543 0.000) 4.593 5.161 ( -10.299 -3.728 0.000) 10.953 5.356 ( 6.466 -2.041 0.000) 6.781 5.430 ( 4.312 -3.837 0.000) 5.772 5.457 ( 5.686 0.895 0.000) 5.756 5.515 ( 3.723 4.439 0.000) 5.794 5.708 ( 0.909 -0.812 0.000) 1.219 5.842 ( 8.568 -0.178 0.000) 8.569 5.982 ( 9.422 7.354 0.000) 11.952 6.255 ( -5.158 5.551 0.000) 7.578 6.463 ( 15.121 -1.904 0.000) 15.240 6.663 ( -5.914 -5.055 0.000) 7.780 7.227 ( 7.944 5.324 0.000) 9.563 7.465 ( 2.666 9.585 0.000) 9.949 8.035 ( 10.558 -7.487 0.000) 12.943 8.183 ( 6.394 -1.697 0.000) 6.615 8.881 ( 1.807 -4.742 0.000) 5.075 9.634 ( -7.859 5.039 0.000) 9.336 9.799 ( 7.477 -5.155 0.000) 9.082 10.167 ( 4.958 0.882 0.000) 5.036 10.372 ( -5.158 0.070 0.000) 5.158 10.562 ( 1.949 1.781 0.000) 2.641 10.604 ( -5.378 9.230 0.000) 10.682 10.849 ( -1.639 -5.765 0.000) 5.994 11.451 ( -14.299 -4.000 0.000) 14.848 11.549 ( -10.940 6.197 0.000) 12.573 11.866 ( 11.015 2.932 0.000) 11.399 12.224 ( -13.357 -5.781 0.000) 14.554 12.517 ( -3.830 -1.667 0.000) 4.177 12.782 ( -25.661 -5.432 0.000) 26.229 12.820 ( -1.538 3.917 0.000) 4.209 13.158 ( 0.825 0.137 0.000) 0.836 13.254 ( -0.315 6.343 0.000) 6.351 13.399 ( -7.370 -2.425 0.000) 7.759 13.469 ( -1.495 -14.656 0.000) 14.732 13.777 ( -2.025 -2.871 0.000) 3.514 13.828 ( 12.468 5.362 0.000) 13.572 14.331 ( 22.563 2.544 0.000) 22.706 14.415 ( 9.637 2.392 0.000) 9.930 14.920 ( -1.451 0.068 0.000) 1.453 15.719 ( 4.451 1.363 0.000) 4.655 15.764 ( 3.807 0.452 0.000) 3.834 17.872 ( -0.253 -1.329 0.000) 1.353 17.948 ( -3.461 0.699 0.000) 3.531 21.427 ( 2.000 3.733 0.000) 4.236 21.605 ( -0.047 -2.763 0.000) 2.764 21.772 ( -3.953 1.157 0.000) 4.119 22.191 ( 5.685 0.194 0.000) 5.688 26.179 ( 3.921 2.021 0.000) 4.411 26.272 ( 4.667 -3.246 0.000) 5.685 27.048 ( -5.482 -0.554 0.000) 5.510 27.136 ( -2.450 -0.351 0.000) 2.475 27.339 ( 0.982 0.489 0.000) 1.097 27.376 ( 0.847 -1.346 0.000) 1.590 27.497 ( -1.746 0.771 0.000) 1.909 27.909 ( -0.869 0.149 0.000) 0.882 28.224 ( 2.259 -0.301 0.000) 2.279 28.271 ( -0.498 0.991 0.000) 1.109 28.687 ( -17.856 -4.211 0.000) 18.346 29.242 ( 1.215 0.036 0.000) 1.215 29.259 ( -0.188 0.370 0.000) 0.415 30.075 ( 25.697 5.601 0.000) 26.301 30.208 ( -2.743 -2.111 0.000) 3.461 30.418 ( -7.762 5.559 0.000) 9.547 30.466 ( -3.182 1.394 0.000) 3.475 31.672 ( 8.576 -4.637 0.000) 9.750 ======================= Grid point 16 (11/45) ======================= q-point: (-0.33 0.11 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 4.65e-08 4.65e-08 4.65e-08 4.65e-08 2.01e-04 2.01e-04 2.01e-04 2.01e-04 2.01e-04 2.01e-04 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 123 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.110 ( -17.744 -7.253 0.000) 19.169 1.206 ( -13.254 -10.917 0.000) 17.171 1.699 ( -3.081 14.862 0.000) 15.178 1.944 ( 1.189 -9.626 0.000) 9.699 2.097 ( -22.111 -4.736 0.000) 22.613 2.362 ( 5.887 0.173 0.000) 5.889 3.437 ( -4.811 -10.648 0.000) 11.684 3.462 ( 10.217 3.360 0.000) 10.755 3.549 ( 1.876 14.751 0.000) 14.870 3.733 ( 9.902 -5.225 0.000) 11.196 3.764 ( 14.297 9.237 0.000) 17.021 3.890 ( 0.838 -5.397 0.000) 5.462 4.055 ( -5.646 10.462 0.000) 11.888 4.177 ( -9.176 -5.586 0.000) 10.742 4.440 ( -9.444 1.236 0.000) 9.525 4.575 ( -9.942 -3.255 0.000) 10.461 4.585 ( -0.585 -6.965 0.000) 6.989 4.822 ( -6.062 -0.124 0.000) 6.063 4.980 ( -8.227 2.508 0.000) 8.601 5.019 ( -4.853 -0.770 0.000) 4.913 5.388 ( -1.966 -7.273 0.000) 7.534 5.445 ( 5.838 -1.884 0.000) 6.134 5.555 ( 5.359 0.145 0.000) 5.361 5.611 ( 1.691 7.200 0.000) 7.396 5.756 ( 5.735 -3.248 0.000) 6.591 5.895 ( 1.898 -0.063 0.000) 1.899 6.205 ( 6.789 3.604 0.000) 7.687 6.238 ( -2.863 6.826 0.000) 7.402 6.484 ( -7.489 -7.037 0.000) 10.277 6.795 ( 22.762 3.002 0.000) 22.959 7.482 ( 16.966 4.067 0.000) 17.447 7.661 ( 11.284 7.049 0.000) 13.305 8.150 ( 9.659 -3.974 0.000) 10.444 8.313 ( 8.489 1.430 0.000) 8.609 8.857 ( -0.196 -3.101 0.000) 3.107 9.522 ( -9.989 2.217 0.000) 10.232 9.860 ( 2.591 -1.192 0.000) 2.852 10.199 ( -2.309 -2.541 0.000) 3.433 10.379 ( 5.766 3.497 0.000) 6.743 10.590 ( -6.451 8.696 0.000) 10.828 10.602 ( 1.767 0.258 0.000) 1.785 10.769 ( -0.653 -6.328 0.000) 6.362 11.099 ( -23.141 -4.327 0.000) 23.542 11.384 ( -14.310 3.689 0.000) 14.778 11.793 ( -24.258 -14.172 0.000) 28.094 12.115 ( 15.522 2.956 0.000) 15.801 12.408 ( -8.277 -0.239 0.000) 8.281 12.455 ( -12.277 1.316 0.000) 12.347 12.851 ( 1.418 2.797 0.000) 3.136 13.111 ( -16.444 -5.964 0.000) 17.492 13.154 ( 0.538 -4.232 0.000) 4.266 13.272 ( -6.148 1.799 0.000) 6.405 13.435 ( 5.333 -0.125 0.000) 5.335 13.675 ( -7.497 -2.098 0.000) 7.785 13.972 ( 3.668 0.755 0.000) 3.745 14.620 ( 11.547 1.885 0.000) 11.699 14.790 ( 25.183 4.224 0.000) 25.535 14.888 ( -2.254 -0.123 0.000) 2.258 15.836 ( 6.156 1.514 0.000) 6.339 15.856 ( 7.527 0.982 0.000) 7.591 17.853 ( -0.849 -0.584 0.000) 1.031 17.894 ( -2.850 -0.052 0.000) 2.851 21.508 ( 3.376 2.891 0.000) 4.445 21.588 ( -0.178 -0.593 0.000) 0.619 21.695 ( -4.023 -1.688 0.000) 4.363 22.311 ( 7.150 1.337 0.000) 7.274 26.243 ( 2.606 -0.223 0.000) 2.615 26.382 ( 9.618 0.847 0.000) 9.655 26.943 ( -6.365 -0.298 0.000) 6.372 27.076 ( -3.384 -1.130 0.000) 3.568 27.368 ( 1.643 0.793 0.000) 1.825 27.380 ( 0.936 -0.924 0.000) 1.315 27.468 ( -2.161 0.165 0.000) 2.167 27.891 ( -1.323 -0.084 0.000) 1.326 28.241 ( -0.388 -0.159 0.000) 0.419 28.288 ( 1.791 0.523 0.000) 1.866 28.352 ( -17.088 -3.297 0.000) 17.403 29.256 ( 0.147 0.131 0.000) 0.197 29.271 ( 1.350 0.299 0.000) 1.383 30.135 ( -2.996 -2.347 0.000) 3.806 30.321 ( -9.133 4.518 0.000) 10.190 30.398 ( -5.109 -2.030 0.000) 5.497 30.602 ( 29.664 5.479 0.000) 30.166 31.788 ( 8.093 -1.087 0.000) 8.166 ======================= Grid point 21 (12/45) ======================= q-point: ( 0.22 0.22 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 4.65e-08 4.65e-08 4.65e-08 4.65e-08 2.01e-04 2.01e-04 2.01e-04 2.01e-04 2.01e-04 2.01e-04 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 123 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.189 ( -5.669 -7.844 0.000) 9.678 1.333 ( 3.821 16.960 0.000) 17.385 1.906 ( 6.172 7.370 0.000) 9.613 1.983 ( 12.125 -0.258 0.000) 12.128 2.247 ( -9.808 6.124 0.000) 11.563 2.304 ( 8.357 -0.558 0.000) 8.375 3.089 ( -18.922 -15.184 0.000) 24.261 3.315 ( 0.516 -14.579 0.000) 14.588 3.542 ( -15.720 -7.771 0.000) 17.536 3.552 ( -6.654 7.577 0.000) 10.084 3.717 ( -2.759 -15.115 0.000) 15.365 3.865 ( 13.463 -0.048 0.000) 13.463 4.343 ( 4.684 10.706 0.000) 11.685 4.387 ( 18.424 8.785 0.000) 20.412 4.606 ( -3.240 23.134 0.000) 23.360 4.616 ( 6.184 7.846 0.000) 9.990 4.761 ( 6.491 11.613 0.000) 13.304 4.916 ( 2.924 3.535 0.000) 4.587 5.115 ( 3.229 5.874 0.000) 6.703 5.152 ( 5.684 3.926 0.000) 6.908 5.313 ( -5.001 -5.446 0.000) 7.394 5.366 ( -0.374 1.330 0.000) 1.382 5.453 ( -4.042 -4.637 0.000) 6.152 5.543 ( -5.626 -6.888 0.000) 8.894 5.756 ( 5.553 -0.832 0.000) 5.615 5.850 ( -0.778 -5.726 0.000) 5.779 6.042 ( -8.683 -9.308 0.000) 12.729 6.358 ( 3.773 4.205 0.000) 5.649 6.458 ( -8.184 -17.958 0.000) 19.735 6.548 ( 0.837 8.037 0.000) 8.081 7.290 ( -4.497 -5.502 0.000) 7.106 7.581 ( -1.245 -2.432 0.000) 2.732 7.939 ( -6.220 -11.329 0.000) 12.924 8.153 ( -5.108 -9.441 0.000) 10.735 8.832 ( -0.557 -1.346 0.000) 1.456 9.699 ( 5.035 7.520 0.000) 9.050 9.747 ( -4.550 -8.876 0.000) 9.974 10.168 ( -1.760 -3.039 0.000) 3.512 10.391 ( 2.786 2.595 0.000) 3.807 10.566 ( -2.094 -0.985 0.000) 2.314 10.698 ( -5.001 8.824 0.000) 10.143 10.797 ( 8.501 -2.592 0.000) 8.887 11.403 ( 7.158 13.785 0.000) 15.532 11.722 ( 13.949 10.938 0.000) 17.726 11.902 ( -5.306 -10.486 0.000) 11.752 12.025 ( 3.178 19.852 0.000) 20.104 12.530 ( 5.256 7.321 0.000) 9.012 12.757 ( 10.263 16.185 0.000) 19.165 12.895 ( 3.672 1.500 0.000) 3.967 13.113 ( -3.008 2.031 0.000) 3.629 13.166 ( -9.539 6.430 0.000) 11.504 13.380 ( 3.361 5.044 0.000) 6.061 13.419 ( 6.232 -5.864 0.000) 8.557 13.759 ( 2.339 1.676 0.000) 2.878 13.904 ( -0.906 -6.019 0.000) 6.087 14.346 ( -15.631 -25.552 0.000) 29.954 14.433 ( -5.961 -9.274 0.000) 11.025 14.923 ( 0.981 1.434 0.000) 1.738 15.736 ( -2.628 -4.902 0.000) 5.562 15.765 ( -2.469 -3.682 0.000) 4.433 17.861 ( 0.303 0.182 0.000) 0.354 17.954 ( 1.903 3.610 0.000) 4.081 21.473 ( -1.632 -1.223 0.000) 2.039 21.584 ( 1.079 -2.400 0.000) 2.632 21.760 ( 1.037 6.359 0.000) 6.443 22.205 ( -2.474 -6.524 0.000) 6.978 26.186 ( -3.287 -1.683 0.000) 3.693 26.243 ( -2.251 -7.257 0.000) 7.598 27.053 ( 3.781 5.061 0.000) 6.318 27.126 ( 1.194 3.066 0.000) 3.291 27.346 ( -0.792 -0.901 0.000) 1.199 27.361 ( -0.257 -1.014 0.000) 1.046 27.505 ( 0.997 1.798 0.000) 2.056 27.911 ( 0.483 0.948 0.000) 1.064 28.221 ( -1.189 -2.167 0.000) 2.471 28.279 ( 0.046 0.513 0.000) 0.515 28.646 ( 10.031 17.250 0.000) 19.954 29.243 ( -0.694 -1.308 0.000) 1.481 29.263 ( 0.098 0.182 0.000) 0.207 30.130 ( -14.730 -25.474 0.000) 29.426 30.190 ( 2.207 3.994 0.000) 4.563 30.435 ( 0.413 0.563 0.000) 0.698 30.537 ( 6.863 11.454 0.000) 13.353 31.608 ( -6.276 -10.613 0.000) 12.330 ======================= Grid point 22 (13/45) ======================= q-point: ( 0.33 0.22 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 4.65e-08 4.65e-08 4.65e-08 4.65e-08 2.01e-04 2.01e-04 2.01e-04 2.01e-04 2.01e-04 2.01e-04 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 123 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.946 ( 5.953 -32.491 0.000) 33.032 1.532 ( 0.092 16.290 0.000) 16.291 2.007 ( -1.471 -2.638 0.000) 3.020 2.062 ( -0.310 -2.635 0.000) 2.654 2.403 ( 12.126 25.704 0.000) 28.421 2.453 ( 11.736 -5.672 0.000) 13.034 2.652 ( -12.271 -12.206 0.000) 17.308 3.107 ( -24.801 -8.314 0.000) 26.157 3.269 ( 6.081 -6.234 0.000) 8.709 3.572 ( 5.932 -21.214 0.000) 22.028 3.620 ( -1.511 16.275 0.000) 16.345 3.950 ( 0.373 -5.321 0.000) 5.334 4.478 ( 0.601 7.185 0.000) 7.210 4.588 ( -10.208 23.087 0.000) 25.243 4.760 ( 0.995 7.282 0.000) 7.350 4.954 ( 3.591 7.559 0.000) 8.369 4.975 ( 0.955 1.683 0.000) 1.935 4.999 ( 23.000 10.434 0.000) 25.257 5.184 ( -1.359 2.192 0.000) 2.579 5.232 ( 1.230 3.582 0.000) 3.787 5.247 ( 3.305 -1.294 0.000) 3.549 5.337 ( -3.015 -5.819 0.000) 6.553 5.376 ( 1.377 -4.909 0.000) 5.099 5.402 ( -2.670 -5.391 0.000) 6.016 5.650 ( -10.680 -13.465 0.000) 17.186 5.801 ( 0.118 -0.489 0.000) 0.503 5.906 ( -1.068 -0.909 0.000) 1.403 6.219 ( -1.461 -13.257 0.000) 13.337 6.423 ( -4.056 10.296 0.000) 11.066 6.655 ( 5.569 -0.024 0.000) 5.569 7.233 ( -4.043 7.123 0.000) 8.191 7.563 ( -4.226 6.794 0.000) 8.001 7.766 ( 1.770 -14.668 0.000) 14.775 8.010 ( 1.244 -11.751 0.000) 11.816 8.816 ( 0.984 -2.688 0.000) 2.863 9.600 ( 0.052 -10.650 0.000) 10.650 9.809 ( -0.536 6.832 0.000) 6.853 10.123 ( -0.806 -1.336 0.000) 1.560 10.467 ( 2.248 2.281 0.000) 3.202 10.521 ( -2.190 0.008 0.000) 2.190 10.704 ( -3.086 7.848 0.000) 8.433 10.875 ( 3.165 -3.013 0.000) 4.370 11.588 ( 4.353 6.004 0.000) 7.416 11.750 ( -3.772 -5.748 0.000) 6.875 11.904 ( -7.625 17.774 0.000) 19.340 12.301 ( 13.406 0.810 0.000) 13.430 12.690 ( -3.557 15.100 0.000) 15.513 12.953 ( -2.521 6.137 0.000) 6.635 13.036 ( 7.527 5.462 0.000) 9.300 13.106 ( 1.425 -0.293 0.000) 1.455 13.129 ( 5.800 8.379 0.000) 10.191 13.415 ( 3.245 -12.419 0.000) 12.836 13.488 ( 2.938 5.681 0.000) 6.396 13.760 ( 0.208 -5.720 0.000) 5.724 13.770 ( -17.720 -8.995 0.000) 19.872 13.921 ( 3.191 -17.469 0.000) 17.758 14.292 ( -2.284 -3.805 0.000) 4.438 14.943 ( 0.125 0.816 0.000) 0.826 15.675 ( -0.920 -1.644 0.000) 1.884 15.710 ( -0.628 -1.938 0.000) 2.037 17.865 ( 0.376 -0.471 0.000) 0.603 18.007 ( 0.415 2.696 0.000) 2.728 21.442 ( -2.300 2.224 0.000) 3.199 21.575 ( 1.706 -4.410 0.000) 4.729 21.843 ( 0.363 7.736 0.000) 7.745 22.112 ( -1.066 -6.230 0.000) 6.321 26.121 ( -1.667 -0.976 0.000) 1.931 26.183 ( 1.100 -5.018 0.000) 5.137 27.145 ( 2.111 3.068 0.000) 3.724 27.157 ( -0.694 1.833 0.000) 1.960 27.330 ( -0.427 -0.137 0.000) 0.448 27.351 ( 0.443 -1.313 0.000) 1.386 27.529 ( 0.017 1.375 0.000) 1.376 27.923 ( 0.054 0.602 0.000) 0.605 28.185 ( -0.384 -1.843 0.000) 1.883 28.286 ( -0.166 0.868 0.000) 0.883 28.974 ( 7.340 16.591 0.000) 18.142 29.223 ( -0.208 -0.905 0.000) 0.928 29.267 ( -0.074 0.360 0.000) 0.367 29.691 ( -8.757 -20.383 0.000) 22.184 30.262 ( 0.953 4.184 0.000) 4.291 30.423 ( 0.243 -2.904 0.000) 2.914 30.733 ( -1.923 17.545 0.000) 17.650 31.422 ( 1.165 -15.892 0.000) 15.934 ======================= Grid point 23 (14/45) ======================= q-point: (-0.56 0.22 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 4.65e-08 4.65e-08 4.65e-08 4.65e-08 2.01e-04 2.01e-04 2.01e-04 2.01e-04 2.01e-04 2.01e-04 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 123 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.958 ( 26.326 -22.157 0.000) 34.409 1.581 ( -9.677 5.479 0.000) 11.120 1.943 ( -6.483 7.585 0.000) 9.978 1.999 ( -1.294 -2.854 0.000) 3.133 2.331 ( -6.938 -1.959 0.000) 7.209 2.601 ( -22.703 -12.074 0.000) 25.714 2.769 ( 22.355 -6.163 0.000) 23.189 2.912 ( 18.185 21.416 0.000) 28.095 3.399 ( 8.615 3.922 0.000) 9.465 3.525 ( 14.654 -21.473 0.000) 25.997 3.768 ( 0.904 13.889 0.000) 13.918 3.795 ( -10.717 -7.039 0.000) 12.822 4.482 ( -6.000 2.802 0.000) 6.622 4.542 ( -18.806 19.490 0.000) 27.084 4.750 ( -7.546 3.110 0.000) 8.162 4.955 ( -8.367 3.902 0.000) 9.233 4.971 ( -2.638 -3.013 0.000) 4.004 5.066 ( -15.327 -15.573 0.000) 21.850 5.188 ( -0.981 2.820 0.000) 2.985 5.247 ( 0.259 -3.912 0.000) 3.921 5.259 ( -4.048 -1.611 0.000) 4.357 5.348 ( 8.050 -1.348 0.000) 8.162 5.359 ( 2.570 -0.354 0.000) 2.595 5.413 ( 6.624 -0.957 0.000) 6.693 5.626 ( 16.971 2.721 0.000) 17.188 5.771 ( -3.372 1.771 0.000) 3.809 5.912 ( 2.839 0.557 0.000) 2.893 6.205 ( 10.548 -4.673 0.000) 11.537 6.420 ( -6.830 7.956 0.000) 10.486 6.673 ( -1.046 -5.174 0.000) 5.279 7.246 ( -3.256 6.768 0.000) 7.511 7.558 ( -3.369 6.410 0.000) 7.241 7.767 ( 11.192 -8.211 0.000) 13.881 8.005 ( 9.304 -6.901 0.000) 11.584 8.815 ( 1.720 -2.133 0.000) 2.740 9.596 ( 8.763 -5.119 0.000) 10.148 9.805 ( -6.085 4.115 0.000) 7.346 10.123 ( 1.588 0.002 0.000) 1.588 10.451 ( -3.872 0.614 0.000) 3.920 10.539 ( 2.047 0.379 0.000) 2.082 10.744 ( -1.261 7.406 0.000) 7.513 10.837 ( -2.813 -5.118 0.000) 5.840 11.600 ( -6.965 -1.712 0.000) 7.173 11.739 ( 6.491 1.315 0.000) 6.623 11.872 ( -14.346 14.967 0.000) 20.733 12.333 ( -5.027 -10.046 0.000) 11.234 12.648 ( -11.413 9.425 0.000) 14.801 12.933 ( -5.644 5.516 0.000) 7.892 13.110 ( -17.223 -4.338 0.000) 17.761 13.130 ( 1.681 -1.842 0.000) 2.494 13.246 ( 7.940 1.016 0.000) 8.005 13.308 ( 1.549 -13.605 0.000) 13.692 13.497 ( -6.307 -0.095 0.000) 6.308 13.678 ( 13.313 11.863 0.000) 17.832 13.743 ( 3.735 -2.118 0.000) 4.293 13.973 ( 15.908 -8.850 0.000) 18.204 14.297 ( 4.994 -0.295 0.000) 5.003 14.942 ( -0.861 0.350 0.000) 0.930 15.674 ( 1.778 0.023 0.000) 1.778 15.712 ( 2.195 -0.527 0.000) 2.258 17.864 ( 0.117 -0.505 0.000) 0.518 18.008 ( -2.449 0.937 0.000) 2.622 21.447 ( -0.405 3.182 0.000) 3.207 21.563 ( 1.652 -3.203 0.000) 3.604 21.864 ( -5.173 2.487 0.000) 5.740 22.098 ( 5.038 -1.617 0.000) 5.291 26.135 ( 3.103 1.423 0.000) 3.414 26.170 ( 2.584 -4.041 0.000) 4.796 27.132 ( -3.894 0.872 0.000) 3.991 27.169 ( -1.204 0.426 0.000) 1.277 27.331 ( 0.417 0.306 0.000) 0.517 27.350 ( 0.800 -1.028 0.000) 1.302 27.530 ( -1.178 0.661 0.000) 1.350 27.923 ( -0.510 0.235 0.000) 0.561 28.184 ( 1.733 -0.554 0.000) 1.819 28.288 ( -0.502 0.484 0.000) 0.698 28.974 ( -18.083 1.973 0.000) 18.191 29.223 ( 0.852 -0.252 0.000) 0.888 29.267 ( -0.273 0.242 0.000) 0.365 29.691 ( 22.046 -2.627 0.000) 22.202 30.263 ( -4.028 1.214 0.000) 4.207 30.422 ( 2.320 -1.603 0.000) 2.820 30.731 ( -14.385 10.503 0.000) 17.811 31.423 ( 13.277 -8.996 0.000) 16.037 ======================= Grid point 31 (15/45) ======================= q-point: ( 0.33 0.33 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 4.65e-08 4.65e-08 4.65e-08 4.65e-08 2.01e-04 2.01e-04 2.01e-04 2.01e-04 2.01e-04 2.01e-04 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 45 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.487 ( -0.000 -0.000 0.000) 0.000 1.737 ( -0.000 0.000 0.000) 0.000 1.987 ( -0.170 -0.339 0.000) 0.379 1.987 ( 0.170 0.339 0.000) 0.379 2.459 ( -3.686 -7.373 0.000) 8.243 2.459 ( 3.686 7.373 0.000) 8.243 2.852 ( -0.000 0.000 0.000) 0.000 3.025 ( -8.157 -16.314 0.000) 18.240 3.025 ( 8.157 16.314 0.000) 18.240 3.356 ( -0.000 -0.000 0.000) 0.000 3.845 ( -2.197 -4.394 0.000) 4.913 3.845 ( 2.197 4.394 0.000) 4.913 4.552 ( -0.000 -0.000 0.000) 0.000 4.892 ( -2.833 -5.666 0.000) 6.335 4.892 ( 2.833 5.666 0.000) 6.335 4.980 ( -6.994 -13.987 0.000) 15.638 4.980 ( 6.994 13.987 0.000) 15.638 5.162 ( -4.440 -8.880 0.000) 9.928 5.162 ( 4.440 8.880 0.000) 9.928 5.180 ( -0.000 -0.000 0.000) 0.000 5.299 ( -1.145 -2.289 0.000) 2.559 5.299 ( 1.145 2.289 0.000) 2.559 5.313 ( -1.954 -3.907 0.000) 4.369 5.313 ( 1.954 3.907 0.000) 4.369 5.470 ( -0.000 0.000 0.000) 0.000 5.803 ( -0.000 -0.000 0.000) 0.000 5.896 ( -0.000 -0.000 0.000) 0.000 6.085 ( -0.000 -0.000 0.000) 0.000 6.593 ( -3.056 -6.112 0.000) 6.833 6.593 ( 3.056 6.112 0.000) 6.833 7.444 ( -6.107 -12.214 0.000) 13.655 7.444 ( 6.107 12.214 0.000) 13.655 7.780 ( -5.014 -10.028 0.000) 11.212 7.780 ( 5.014 10.028 0.000) 11.212 8.790 ( -0.000 -0.000 0.000) 0.000 9.487 ( -0.000 -0.000 0.000) 0.000 9.879 ( -0.000 -0.000 0.000) 0.000 10.109 ( -0.000 -0.000 0.000) 0.000 10.505 ( -0.855 -1.710 0.000) 1.912 10.505 ( 0.855 1.710 0.000) 1.912 10.812 ( -1.458 -2.917 0.000) 3.261 10.812 ( 1.458 2.917 0.000) 3.261 11.669 ( -1.387 -2.774 0.000) 3.101 11.669 ( 1.387 2.774 0.000) 3.101 12.203 ( -5.447 -10.894 0.000) 12.180 12.203 ( 5.447 10.894 0.000) 12.180 12.996 ( -7.153 -14.305 0.000) 15.994 12.996 ( 7.153 14.305 0.000) 15.994 13.062 ( -2.158 -4.315 0.000) 4.824 13.062 ( 2.158 4.315 0.000) 4.824 13.194 ( -0.000 -0.000 0.000) 0.000 13.256 ( -0.000 -0.000 0.000) 0.000 13.621 ( -3.429 -6.858 0.000) 7.668 13.621 ( 3.429 6.858 0.000) 7.668 13.701 ( -3.339 -6.678 0.000) 7.467 13.701 ( 3.339 6.678 0.000) 7.467 14.257 ( -0.000 -0.000 0.000) 0.000 14.951 ( 0.000 -0.000 0.000) 0.000 15.660 ( -0.000 -0.000 0.000) 0.000 15.691 ( -0.000 -0.000 0.000) 0.000 17.861 ( -0.000 -0.000 0.000) 0.000 18.034 ( -0.000 -0.000 0.000) 0.000 21.498 ( -1.539 -3.078 0.000) 3.441 21.498 ( 1.539 3.078 0.000) 3.441 21.985 ( -3.047 -6.094 0.000) 6.813 21.985 ( 3.047 6.094 0.000) 6.813 26.121 ( -0.496 -0.992 0.000) 1.109 26.121 ( 0.496 0.992 0.000) 1.109 27.176 ( -0.263 -0.527 0.000) 0.589 27.176 ( 0.263 0.527 0.000) 0.589 27.334 ( -0.234 -0.467 0.000) 0.523 27.334 ( 0.234 0.467 0.000) 0.523 27.543 ( -0.000 -0.000 0.000) 0.000 27.929 ( -0.000 -0.000 0.000) 0.000 28.166 ( -0.000 -0.000 0.000) 0.000 28.295 ( -0.000 -0.000 0.000) 0.000 29.214 ( -0.000 -0.000 0.000) 0.000 29.270 ( -0.000 -0.000 0.000) 0.000 29.314 ( -8.515 -17.030 0.000) 19.040 29.314 ( 8.515 17.030 0.000) 19.040 30.349 ( -2.033 -4.067 0.000) 4.547 30.349 ( 2.033 4.067 0.000) 4.547 31.085 ( -8.437 -16.874 0.000) 18.865 31.085 ( 8.437 16.874 0.000) 18.865 ======================= Grid point 91 (16/45) ======================= q-point: ( 0.00 0.00 0.20) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 4.65e-08 4.65e-08 4.65e-08 4.65e-08 2.01e-04 2.01e-04 2.01e-04 2.01e-04 2.01e-04 2.01e-04 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 45 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.376 ( -0.000 0.000 21.507) 21.507 0.376 ( 0.000 0.000 21.507) 21.507 1.025 ( -0.000 -0.000 49.373) 49.373 1.856 ( 0.000 0.000 -18.953) 18.953 1.856 ( 0.000 0.000 -18.953) 18.953 2.515 ( 0.000 0.000 20.773) 20.773 2.658 ( -0.000 -0.000 -7.299) 7.299 3.438 ( 0.000 0.000 10.147) 10.147 3.438 ( -0.000 -0.000 10.147) 10.147 3.959 ( 0.000 0.000 10.070) 10.070 3.959 ( -0.000 0.000 10.070) 10.070 4.199 ( 0.000 0.000 -5.238) 5.238 4.199 ( 0.000 0.000 -5.238) 5.238 4.292 ( 0.000 0.000 4.347) 4.347 4.292 ( -0.000 0.000 4.347) 4.347 4.644 ( 0.000 0.000 -34.493) 34.493 4.745 ( 0.000 0.000 -6.505) 6.505 4.745 ( -0.000 0.000 -6.505) 6.505 4.768 ( -0.000 0.000 2.494) 2.494 4.803 ( -0.000 -0.000 -8.064) 8.064 4.803 ( 0.000 0.000 -8.064) 8.064 5.008 ( 0.000 0.000 -2.995) 2.995 5.648 ( -0.000 -0.000 5.259) 5.259 5.648 ( -0.000 -0.000 5.259) 5.259 5.867 ( 0.000 0.000 -1.067) 1.067 5.867 ( -0.000 -0.000 -1.067) 1.067 5.988 ( 0.000 0.000 8.128) 8.128 6.765 ( -0.000 0.000 13.835) 13.835 7.455 ( 0.000 0.000 -18.883) 18.883 8.031 ( -0.000 0.000 -8.292) 8.292 8.391 ( 0.000 -0.000 2.219) 2.219 8.391 ( -0.000 0.000 2.219) 2.219 8.548 ( -0.000 0.000 -1.409) 1.409 8.548 ( 0.000 0.000 -1.409) 1.409 8.616 ( 0.000 -0.000 2.421) 2.421 8.858 ( 0.000 0.000 -2.838) 2.838 10.126 ( 0.000 0.000 3.560) 3.560 10.126 ( -0.000 0.000 3.560) 3.560 10.186 ( 0.000 0.000 36.287) 36.287 10.473 ( 0.000 0.000 -5.391) 5.391 10.473 ( 0.000 -0.000 -5.391) 5.391 10.687 ( 0.000 -0.000 1.952) 1.952 10.687 ( -0.000 -0.000 1.952) 1.952 10.711 ( 0.000 -0.000 0.373) 0.373 10.711 ( -0.000 0.000 0.373) 0.373 12.120 ( 0.000 -0.000 0.370) 0.370 12.120 ( 0.000 0.000 0.370) 0.370 12.225 ( 0.000 0.000 -1.987) 1.987 12.225 ( 0.000 0.000 -1.987) 1.987 12.628 ( 0.000 0.000 -33.833) 33.833 13.054 ( 0.000 0.000 1.128) 1.128 13.054 ( 0.000 0.000 1.128) 1.128 13.113 ( -0.000 -0.000 -0.264) 0.264 13.113 ( 0.000 -0.000 -0.264) 0.264 13.976 ( 0.000 -0.000 17.965) 17.965 14.739 ( -0.000 0.000 -6.351) 6.351 15.105 ( -0.000 0.000 5.855) 5.855 15.445 ( 0.000 0.000 -2.454) 2.454 16.024 ( -0.000 0.000 1.737) 1.737 16.174 ( -0.000 -0.000 -1.593) 1.593 17.852 ( 0.000 0.000 0.000) 0.000 17.855 ( 0.000 0.000 -0.083) 0.083 21.545 ( 0.000 0.000 0.894) 0.894 21.545 ( 0.000 -0.000 0.894) 0.894 21.619 ( 0.000 -0.000 -0.830) 0.830 21.619 ( 0.000 0.000 -0.830) 0.830 26.340 ( -0.000 -0.000 2.725) 2.725 26.340 ( -0.000 0.000 2.725) 2.725 26.683 ( 0.000 0.000 -6.318) 6.318 26.683 ( -0.000 0.000 -6.318) 6.318 27.473 ( -0.000 0.000 6.321) 6.321 27.473 ( 0.000 0.000 6.321) 6.321 27.816 ( 0.000 0.000 -2.737) 2.737 27.816 ( 0.000 0.000 -2.737) 2.737 28.217 ( 0.000 -0.000 1.299) 1.299 28.329 ( -0.000 0.000 -1.299) 1.299 29.285 ( 0.000 0.000 0.152) 0.152 29.306 ( 0.000 0.000 -0.331) 0.331 30.073 ( -0.000 0.000 0.118) 0.118 30.073 ( 0.000 -0.000 0.118) 0.118 30.085 ( -0.000 0.000 -0.160) 0.160 30.085 ( 0.000 0.000 -0.160) 0.160 31.567 ( 0.000 -0.000 0.236) 0.236 31.586 ( 0.000 -0.000 -0.206) 0.206 ======================= Grid point 92 (17/45) ======================= q-point: ( 0.11 0.00 0.20) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 4.65e-08 4.65e-08 4.65e-08 4.65e-08 2.01e-04 2.01e-04 2.01e-04 2.01e-04 2.01e-04 2.01e-04 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 203 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.620 ( 17.657 10.035 10.528) 22.876 0.833 ( 23.711 13.825 14.302) 30.950 1.234 ( 19.923 11.566 35.840) 42.605 1.751 ( -9.054 -3.499 -15.473) 18.265 1.847 ( 0.599 -1.850 -15.882) 16.000 2.571 ( -6.201 0.536 -3.972) 7.383 2.631 ( 11.162 2.649 4.693) 12.395 3.503 ( 4.788 3.009 7.114) 9.088 3.563 ( 8.120 4.521 8.488) 12.587 3.963 ( -2.534 -0.154 6.837) 7.293 3.985 ( 0.149 -2.353 10.040) 10.313 4.072 ( -7.336 -1.604 -9.131) 11.822 4.207 ( 2.451 -2.524 -2.975) 4.607 4.254 ( -4.431 1.570 4.366) 6.416 4.343 ( 3.596 1.046 2.363) 4.428 4.496 ( -12.492 -0.835 -4.261) 13.225 4.559 ( -1.187 -12.130 -4.588) 13.023 4.707 ( 5.046 -0.124 -4.462) 6.737 4.794 ( -3.429 7.636 -12.792) 15.288 4.969 ( -1.298 -2.748 -3.558) 4.680 5.029 ( 10.431 6.467 -9.137) 15.300 5.280 ( 20.738 11.371 -25.133) 34.512 5.625 ( -1.506 -1.807 5.279) 5.779 5.659 ( 0.154 1.072 4.410) 4.541 5.831 ( -2.487 -1.544 -0.837) 3.045 5.879 ( 1.133 0.725 -1.999) 2.410 6.024 ( 2.623 1.418 7.612) 8.176 6.643 ( -9.468 -5.341 12.620) 16.657 7.160 ( -36.596 -21.292 28.127) 50.831 7.315 ( -12.099 -6.816 -15.640) 20.915 8.117 ( -17.739 -10.155 1.675) 20.509 8.248 ( -19.701 -11.541 -1.276) 22.868 8.369 ( -2.348 -1.422 1.870) 3.322 8.507 ( -3.552 -2.249 -1.172) 4.365 8.769 ( 7.458 4.577 2.896) 9.218 9.079 ( 12.658 7.380 -5.327) 15.591 10.070 ( -5.198 -3.018 18.737) 19.677 10.155 ( 1.270 0.628 8.534) 8.651 10.345 ( 17.359 9.981 3.862) 20.393 10.447 ( -1.681 -1.626 -4.618) 5.176 10.633 ( -3.617 -3.126 1.453) 4.997 10.655 ( -0.225 -0.166 0.312) 0.419 10.737 ( 0.120 5.343 -0.742) 5.395 10.922 ( 18.373 5.688 -10.550) 21.937 10.962 ( 16.653 10.992 4.643) 20.486 12.152 ( 2.469 1.863 -1.415) 3.401 12.259 ( 3.320 1.416 -1.531) 3.921 12.427 ( 12.460 7.725 -4.467) 15.326 12.447 ( -1.373 -1.316 -19.318) 19.411 12.842 ( 18.791 11.270 -25.140) 33.349 13.002 ( -2.959 -1.808 2.475) 4.261 13.117 ( 3.019 -0.595 -1.271) 3.329 13.154 ( 1.387 3.042 -1.296) 3.585 13.394 ( 26.439 15.192 -19.869) 36.395 13.968 ( -0.711 -0.405 19.090) 19.108 14.754 ( 1.199 0.685 -6.497) 6.642 15.028 ( -6.538 -3.771 6.871) 10.207 15.348 ( -8.780 -5.064 -2.250) 10.382 15.974 ( -3.642 -2.104 0.969) 4.317 16.111 ( -5.431 -3.138 -1.440) 6.435 17.838 ( -0.397 -0.207 -0.650) 0.790 17.843 ( -0.732 -0.443 -0.218) 0.882 21.556 ( 0.938 0.368 0.760) 1.262 21.607 ( -1.118 -0.581 -0.120) 1.265 21.626 ( 0.616 0.453 -0.581) 0.960 21.906 ( 18.383 10.633 -23.717) 31.836 26.329 ( -0.939 -0.618 2.702) 2.926 26.423 ( 5.923 3.473 -7.012) 9.814 26.623 ( -5.193 -3.028 -5.227) 7.966 26.704 ( 1.775 1.073 -7.115) 7.411 27.464 ( -0.615 -0.395 5.175) 5.226 27.486 ( 1.148 0.708 7.245) 7.369 27.806 ( -0.893 -0.518 -3.586) 3.732 27.875 ( 5.117 2.964 -2.917) 6.594 28.229 ( 1.064 0.606 1.743) 2.130 28.330 ( 0.024 0.012 -0.463) 0.464 29.135 ( -43.526 -25.186 57.493) 76.383 29.276 ( -0.643 -0.352 0.352) 0.813 29.310 ( -2.131 -1.219 2.905) 3.803 30.089 ( 1.100 1.621 -0.008) 1.959 30.099 ( 2.708 0.509 0.038) 2.755 30.148 ( 4.575 2.735 -2.230) 5.778 31.411 ( -13.512 -7.797 1.358) 15.660 31.757 ( 3.973 2.286 -13.318) 14.084 ======================= Grid point 93 (18/45) ======================= q-point: ( 0.22 0.00 0.20) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 4.65e-08 4.65e-08 4.65e-08 4.65e-08 2.01e-04 2.01e-04 2.01e-04 2.01e-04 2.01e-04 2.01e-04 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 203 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.034 ( 19.523 10.129 2.290) 22.113 1.218 ( 14.208 7.104 24.216) 28.961 1.569 ( -7.496 -0.671 -7.326) 10.503 1.755 ( 17.931 11.286 2.438) 21.327 1.949 ( 15.769 5.191 -5.517) 17.494 2.384 ( -10.255 -3.123 -5.582) 12.086 3.006 ( 20.563 9.565 -8.509) 24.223 3.538 ( -10.104 -11.903 -3.494) 15.999 3.604 ( -3.796 4.070 -3.813) 6.746 3.809 ( -1.682 -1.509 0.542) 2.324 3.880 ( -8.058 -1.039 6.233) 10.240 4.056 ( 0.032 -3.873 1.900) 4.315 4.157 ( -14.100 -2.414 3.870) 14.819 4.248 ( 3.044 -5.356 4.743) 7.775 4.324 ( 3.682 11.417 1.043) 12.041 4.449 ( 4.241 -8.441 1.323) 9.538 4.529 ( 6.829 1.038 4.242) 8.106 4.803 ( 4.744 2.909 4.306) 7.036 4.858 ( 2.590 10.229 -10.901) 15.172 4.959 ( 2.347 0.832 -1.734) 3.034 5.243 ( 8.528 4.213 -8.990) 13.088 5.541 ( 1.715 4.327 -8.711) 9.877 5.585 ( 2.666 -6.033 1.980) 6.886 5.637 ( -4.040 0.683 1.804) 4.477 5.785 ( -1.623 0.092 -1.204) 2.023 5.917 ( 1.719 0.751 -2.501) 3.127 6.078 ( 2.182 -0.220 2.460) 3.296 6.427 ( -11.261 -3.109 10.181) 15.496 6.655 ( -10.427 -8.371 14.244) 19.537 6.989 ( -16.462 -9.045 -9.264) 20.944 7.718 ( -17.428 -10.753 1.132) 20.510 7.818 ( -18.493 -10.381 -1.270) 21.246 8.301 ( -3.527 -2.137 1.612) 4.428 8.397 ( -6.153 -3.697 -0.362) 7.187 8.895 ( 3.882 2.619 3.487) 5.839 9.303 ( 7.607 4.830 -6.589) 11.162 9.984 ( -2.826 -1.472 9.907) 10.407 10.212 ( 3.920 2.279 5.106) 6.829 10.388 ( -3.863 -2.662 -4.549) 6.535 10.506 ( -3.669 -4.156 1.076) 5.648 10.635 ( -1.297 -0.927 1.498) 2.188 10.772 ( 7.579 6.048 -1.938) 9.888 10.836 ( 15.024 10.452 2.404) 18.459 11.189 ( 8.608 8.958 -4.763) 13.305 11.458 ( 28.112 10.212 2.068) 29.981 12.164 ( -4.934 -3.065 -10.605) 12.092 12.324 ( 0.431 0.970 0.362) 1.122 12.369 ( 5.499 4.095 -0.152) 6.858 12.788 ( 11.009 6.449 -3.745) 13.297 12.960 ( 2.487 -3.342 4.097) 5.843 13.101 ( 5.918 6.512 -16.361) 18.577 13.183 ( 7.357 2.204 4.925) 9.123 13.217 ( 2.871 4.106 -4.418) 6.680 13.809 ( 9.588 5.867 -14.771) 18.562 13.950 ( -0.600 -0.191 18.993) 19.003 14.774 ( -0.361 -0.655 -7.728) 7.765 14.840 ( -10.136 -5.532 6.115) 13.066 15.075 ( -15.057 -8.594 -0.645) 17.348 15.885 ( -4.327 -2.503 -0.838) 5.069 15.956 ( -7.962 -4.651 -1.027) 9.278 17.841 ( 0.672 0.880 -0.460) 1.199 17.848 ( 1.345 0.299 -1.175) 1.810 21.546 ( -2.239 -2.018 1.392) 3.320 21.597 ( 0.270 1.242 0.373) 1.325 21.655 ( 2.389 0.787 0.072) 2.517 22.131 ( 3.365 2.258 -19.860) 20.269 26.299 ( -1.577 -1.414 2.704) 3.434 26.479 ( -7.022 -3.938 -2.785) 8.519 26.551 ( 5.169 3.058 -15.498) 16.621 26.756 ( 2.582 1.792 -9.633) 10.133 27.456 ( 0.089 -0.127 3.095) 3.099 27.526 ( 2.498 1.710 10.212) 10.651 27.783 ( -1.011 -0.621 -4.444) 4.600 28.015 ( 6.110 3.726 1.567) 7.326 28.258 ( 1.458 0.509 2.650) 3.067 28.328 ( -0.226 -0.146 1.421) 1.446 28.515 ( -14.037 -8.210 48.987) 51.616 29.265 ( -0.304 -0.136 0.619) 0.703 29.292 ( -0.898 -0.497 0.415) 1.107 30.136 ( 2.363 1.799 -0.538) 3.019 30.167 ( 3.797 2.132 -0.168) 4.358 30.223 ( 0.594 0.095 -9.534) 9.553 31.040 ( -18.001 -10.362 7.440) 22.063 31.754 ( -2.731 -1.635 -11.634) 12.062 ======================= Grid point 94 (19/45) ======================= q-point: ( 0.33 0.00 0.20) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 4.65e-08 4.65e-08 4.65e-08 4.65e-08 2.01e-04 2.01e-04 2.01e-04 2.01e-04 2.01e-04 2.01e-04 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 203 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.398 ( 13.910 4.577 -0.251) 14.646 1.449 ( 8.235 -7.601 10.278) 15.206 1.591 ( 7.939 15.060 8.877) 19.200 1.989 ( 0.257 11.675 -4.918) 12.671 2.230 ( 8.596 0.860 -7.898) 11.705 2.386 ( 10.059 6.215 4.684) 12.718 3.147 ( -12.572 -14.814 -5.123) 20.093 3.280 ( 1.403 -0.601 -12.265) 12.360 3.543 ( -10.069 0.575 1.724) 10.231 3.641 ( -15.289 -13.267 3.898) 20.614 3.751 ( 4.814 -5.444 1.191) 7.364 3.950 ( -10.488 7.027 -1.729) 12.742 4.120 ( 7.405 6.326 2.468) 10.047 4.273 ( 3.516 -4.196 5.946) 8.082 4.467 ( 3.300 2.853 -5.053) 6.675 4.549 ( 8.944 11.118 -1.587) 14.357 4.677 ( 9.234 -0.202 3.252) 9.792 4.947 ( 7.688 3.989 4.229) 9.639 5.034 ( 5.112 1.832 -0.557) 5.459 5.057 ( 8.943 7.602 1.983) 11.904 5.369 ( 4.769 -1.041 -4.812) 6.854 5.513 ( -5.733 -2.819 3.369) 7.222 5.533 ( -2.232 1.569 2.538) 3.726 5.586 ( -2.576 -2.634 1.379) 3.934 5.777 ( -1.718 0.948 -3.959) 4.419 5.908 ( -4.831 -1.829 -5.041) 7.218 6.040 ( -3.381 -4.000 3.760) 6.447 6.253 ( -4.495 -0.454 7.743) 8.965 6.577 ( -0.348 -1.681 -1.282) 2.143 6.671 ( -9.397 -4.894 -1.673) 10.726 7.372 ( -12.910 -7.934 0.846) 15.177 7.474 ( -12.166 -7.622 -1.799) 14.468 8.228 ( -3.023 -1.234 0.886) 3.383 8.251 ( -6.505 -3.926 0.791) 7.639 8.956 ( 1.617 1.224 3.471) 4.020 9.431 ( 3.827 2.779 -7.649) 8.994 9.934 ( -2.253 -0.650 4.445) 5.026 10.239 ( -8.308 -4.349 -3.544) 10.025 10.317 ( 5.069 3.358 2.980) 6.771 10.470 ( 2.232 -2.293 0.109) 3.202 10.599 ( -1.567 -1.355 2.500) 3.247 10.835 ( 0.551 2.760 -4.213) 5.066 11.252 ( 16.577 9.825 1.087) 19.301 11.381 ( 5.699 5.953 -2.602) 8.642 12.000 ( 6.586 2.182 -2.351) 7.326 12.006 ( 8.863 3.448 -2.192) 9.759 12.405 ( 6.472 0.873 1.245) 6.648 12.548 ( 9.097 9.420 -0.363) 13.100 12.863 ( -1.072 2.592 3.461) 4.455 13.021 ( 5.971 -4.528 -3.684) 8.350 13.166 ( 2.822 -1.585 -5.775) 6.620 13.298 ( 4.051 3.331 -3.562) 6.340 13.469 ( 11.757 11.190 3.348) 16.573 13.860 ( -3.256 -1.441 0.102) 3.562 13.960 ( -0.593 1.019 7.650) 7.740 14.563 ( -18.519 -11.420 -6.325) 22.658 14.608 ( -10.266 -6.053 5.703) 13.212 14.885 ( -1.144 -0.350 -1.649) 2.037 15.782 ( -5.426 -2.955 -0.428) 6.194 15.805 ( -4.415 -2.880 -1.060) 5.376 17.875 ( 1.129 1.672 -0.467) 2.071 17.886 ( 2.797 0.621 -0.528) 2.913 21.476 ( -3.141 -2.142 3.142) 4.932 21.621 ( 0.626 2.143 -0.104) 2.235 21.708 ( 3.105 -0.324 0.344) 3.140 22.134 ( -2.310 -0.501 -12.501) 12.722 26.239 ( -3.310 -2.939 2.377) 5.025 26.358 ( -3.545 -1.510 0.082) 3.854 26.653 ( 4.085 2.322 -18.283) 18.877 26.809 ( 1.641 1.469 -13.437) 13.617 27.464 ( 0.732 0.163 1.368) 1.560 27.603 ( 4.127 3.086 15.465) 16.301 27.767 ( -0.235 -0.429 -3.820) 3.851 28.038 ( -4.539 -2.491 26.581) 27.080 28.270 ( 0.575 -0.330 2.925) 3.000 28.312 ( -0.877 -0.667 3.210) 3.394 28.499 ( 9.702 5.818 7.338) 13.484 29.262 ( -0.088 0.071 0.746) 0.754 29.269 ( -1.090 -0.689 0.657) 1.447 30.059 ( -14.131 -7.807 -19.668) 25.446 30.216 ( 3.302 0.819 0.223) 3.410 30.253 ( 3.299 2.893 -0.308) 4.398 30.744 ( -7.533 -4.316 16.303) 18.470 31.675 ( -3.761 -2.291 -10.617) 11.494 ======================= Grid point 95 (20/45) ======================= q-point: ( 0.44 0.00 0.20) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 4.65e-08 4.65e-08 4.65e-08 4.65e-08 2.01e-04 2.01e-04 2.01e-04 2.01e-04 2.01e-04 2.01e-04 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 203 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.447 ( 0.377 -3.655 -1.332) 3.908 1.576 ( 6.254 -0.858 1.593) 6.511 1.828 ( 2.207 8.232 10.066) 13.190 2.137 ( 5.993 7.656 5.239) 11.044 2.450 ( -4.224 2.093 0.832) 4.787 2.497 ( 16.964 6.088 -0.900) 18.046 2.952 ( 0.264 -6.445 -1.335) 6.587 3.048 ( -19.590 -10.280 9.896) 24.236 3.293 ( -5.574 -4.288 -7.978) 10.635 3.447 ( -2.601 -3.724 1.561) 4.803 3.804 ( 1.782 -0.072 -6.305) 6.552 3.892 ( -2.674 2.825 -4.802) 6.180 4.252 ( 1.005 2.909 0.387) 3.102 4.306 ( 1.838 0.545 11.514) 11.673 4.564 ( 2.877 3.503 -8.671) 9.785 4.790 ( 4.631 0.956 1.578) 4.985 4.857 ( 13.151 7.394 -7.598) 16.893 5.041 ( -1.129 0.223 -4.576) 4.718 5.171 ( 8.281 1.381 3.250) 9.003 5.253 ( 8.248 3.806 3.928) 9.897 5.396 ( -1.291 -1.105 0.910) 1.928 5.413 ( -1.004 -1.714 2.833) 3.460 5.480 ( -2.592 -2.681 3.136) 4.873 5.536 ( -4.393 2.661 2.410) 5.673 5.664 ( -11.155 -8.986 -2.070) 14.472 5.720 ( -4.330 0.297 -1.139) 4.487 6.024 ( 0.869 0.965 6.226) 6.360 6.250 ( 1.396 0.549 5.021) 5.240 6.427 ( -5.683 -2.637 -3.708) 7.280 6.694 ( 2.955 1.194 -3.085) 4.436 7.169 ( -4.842 -2.950 0.655) 5.708 7.288 ( -4.049 -3.002 -2.370) 5.570 8.137 ( -3.139 -1.538 1.765) 3.916 8.186 ( -0.961 -0.521 0.168) 1.106 8.979 ( 0.426 0.360 3.178) 3.227 9.489 ( 1.143 0.906 -8.519) 8.643 9.900 ( -1.120 -0.094 2.405) 2.655 10.096 ( -3.892 -2.242 -2.362) 5.075 10.423 ( 3.329 3.247 0.844) 4.727 10.484 ( 0.617 -2.347 -0.325) 2.448 10.568 ( -0.495 -0.699 3.973) 4.064 10.856 ( -0.119 1.073 -5.425) 5.531 11.480 ( 2.187 1.725 -2.240) 3.574 11.523 ( 6.699 4.543 -2.416) 8.447 11.880 ( -3.300 -2.300 7.927) 8.889 12.261 ( 3.046 3.221 -1.814) 4.790 12.504 ( 3.309 -0.034 -1.777) 3.756 12.869 ( 3.984 1.045 4.619) 6.188 12.904 ( 11.307 9.593 -6.372) 16.140 13.069 ( 5.307 0.336 -1.215) 5.455 13.183 ( 1.898 -2.197 -1.200) 3.142 13.390 ( 2.702 0.850 -5.187) 5.910 13.674 ( -7.930 -3.256 4.380) 9.627 13.735 ( 2.886 5.638 1.234) 6.453 13.900 ( -5.875 -2.603 4.149) 7.649 14.205 ( -8.550 -6.174 -3.956) 11.264 14.439 ( -4.098 -2.749 7.821) 9.248 14.884 ( 0.109 0.168 -3.848) 3.853 15.696 ( -2.043 -1.124 0.308) 2.352 15.740 ( -1.481 -1.001 -0.788) 1.953 17.900 ( 0.538 0.536 0.171) 0.778 17.933 ( 1.465 0.633 -0.558) 1.690 21.421 ( -1.403 -0.896 4.300) 4.611 21.653 ( 0.516 1.751 -0.556) 1.908 21.738 ( 1.358 -1.145 0.401) 1.821 22.089 ( -1.719 -0.336 -8.992) 9.161 26.168 ( -1.788 -1.450 2.573) 3.452 26.320 ( -0.744 -0.224 1.478) 1.670 26.722 ( 1.967 1.036 -18.572) 18.705 26.832 ( 0.151 0.394 -16.683) 16.689 27.476 ( 0.404 0.106 0.353) 0.547 27.705 ( 2.885 2.767 16.702) 17.174 27.781 ( 3.206 0.960 3.503) 4.845 27.903 ( -6.691 -3.968 23.911) 25.145 28.278 ( 0.192 0.361 2.124) 2.163 28.295 ( -0.299 -0.621 4.705) 4.755 28.753 ( 9.696 5.685 -3.185) 11.683 29.246 ( -0.808 -0.558 0.347) 1.042 29.263 ( -0.001 0.060 0.819) 0.821 29.719 ( -12.107 -6.917 -18.100) 22.848 30.273 ( 1.908 0.568 0.611) 2.082 30.315 ( 1.302 1.418 -0.320) 1.952 30.660 ( -1.458 -0.865 15.181) 15.275 31.610 ( -1.717 -1.063 -10.312) 10.508 ======================= Grid point 101 (21/45) ======================= q-point: ( 0.11 0.11 0.20) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 4.65e-08 4.65e-08 4.65e-08 4.65e-08 2.01e-04 2.01e-04 2.01e-04 2.01e-04 2.01e-04 2.01e-04 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 203 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.875 ( 8.198 15.334 2.684) 17.594 1.122 ( 6.916 12.539 23.262) 27.316 1.581 ( 6.231 5.301 -3.038) 8.727 1.705 ( 11.740 17.888 3.356) 21.658 1.859 ( -3.048 3.617 -7.642) 8.987 2.462 ( -1.796 -8.891 -5.623) 10.672 2.872 ( 8.766 19.548 -6.210) 22.305 3.539 ( -1.917 -1.260 0.234) 2.306 3.690 ( 3.386 5.398 3.336) 7.192 3.775 ( -6.468 -16.119 -7.830) 19.051 4.000 ( -2.475 -4.383 3.264) 5.999 4.029 ( 2.001 0.929 8.147) 8.440 4.100 ( -7.117 -4.978 -0.647) 8.709 4.292 ( 5.037 -4.935 7.168) 10.055 4.359 ( 3.079 2.965 1.022) 4.395 4.451 ( -0.321 8.595 6.342) 10.686 4.530 ( -13.503 0.677 -2.948) 13.837 4.732 ( 7.005 1.830 -4.863) 8.722 4.850 ( 8.328 1.536 -6.495) 10.673 4.952 ( 0.362 1.227 -1.961) 2.341 5.156 ( 3.407 7.731 -8.390) 11.906 5.489 ( 2.417 4.520 -11.720) 12.792 5.606 ( -2.008 1.234 -0.005) 2.357 5.678 ( 2.220 0.599 2.411) 3.332 5.768 ( -2.070 -4.356 -0.461) 4.845 5.911 ( 0.927 1.873 -2.394) 3.178 6.072 ( 1.129 3.508 3.478) 5.067 6.483 ( -3.964 -10.272 10.290) 15.070 6.745 ( -10.852 -16.449 19.393) 27.649 7.077 ( -9.282 -16.683 -11.238) 22.153 7.839 ( -10.866 -17.818 1.388) 20.916 7.946 ( -9.634 -17.301 -1.168) 19.837 8.287 ( -3.461 -5.676 1.929) 6.922 8.436 ( -3.528 -5.776 -1.506) 6.934 8.855 ( 2.537 3.736 4.107) 6.104 9.274 ( 6.411 10.522 -6.549) 13.954 9.989 ( -2.338 -4.116 11.362) 12.309 10.178 ( 1.060 1.872 4.717) 5.184 10.450 ( -1.682 -1.962 -4.100) 4.847 10.578 ( -4.748 -0.915 0.756) 4.894 10.634 ( 2.973 3.889 1.619) 5.156 10.679 ( 8.042 12.933 1.209) 15.277 10.747 ( 6.773 3.099 1.103) 7.529 11.117 ( 10.647 12.336 -5.847) 17.312 11.304 ( 7.528 23.129 3.673) 24.599 12.198 ( -0.330 -0.730 -9.198) 9.233 12.325 ( 3.652 4.853 -0.811) 6.128 12.350 ( -1.174 -2.173 -3.864) 4.586 12.693 ( 7.781 14.914 -3.012) 17.089 12.964 ( -1.846 0.169 1.769) 2.562 13.062 ( 8.217 9.276 -13.808) 18.553 13.135 ( -0.887 2.941 -1.929) 3.627 13.207 ( 3.186 2.584 -1.085) 4.244 13.735 ( 8.399 14.174 -18.281) 24.610 13.952 ( -0.603 -1.167 19.647) 19.691 14.772 ( 0.202 0.614 -7.061) 7.091 14.898 ( -5.262 -9.275 6.431) 12.453 15.160 ( -8.197 -14.294 -1.373) 16.534 15.910 ( -2.434 -4.203 -0.498) 4.882 16.003 ( -4.501 -7.747 -1.150) 9.033 17.835 ( 0.238 0.063 -0.550) 0.602 17.845 ( 0.431 1.079 -1.066) 1.576 21.572 ( -1.385 0.656 0.900) 1.778 21.591 ( 1.421 -1.096 0.611) 1.896 21.636 ( 0.272 1.227 -0.184) 1.270 22.100 ( 3.841 6.302 -22.234) 23.427 26.306 ( -1.252 -1.585 2.792) 3.446 26.519 ( -2.449 -4.970 -6.007) 8.173 26.522 ( 1.668 3.429 -11.516) 12.130 26.739 ( 1.657 2.495 -8.717) 9.217 27.457 ( -0.179 -0.057 3.681) 3.685 27.510 ( 1.301 1.915 9.084) 9.374 27.789 ( -0.632 -1.063 -4.333) 4.506 27.976 ( 4.079 6.879 -1.158) 8.081 28.248 ( 0.615 1.318 2.440) 2.841 28.329 ( -0.081 -0.118 0.940) 0.951 28.617 ( -12.252 -20.999 55.921) 60.977 29.268 ( -0.181 -0.364 0.583) 0.710 29.297 ( -0.418 -0.759 0.414) 0.961 30.093 ( 1.235 1.822 1.141) 2.479 30.198 ( 3.090 2.013 -6.423) 7.407 30.201 ( 1.374 5.871 -2.174) 6.410 31.146 ( -10.568 -18.342 4.986) 21.748 31.761 ( -1.492 -2.513 -11.969) 12.321 ======================= Grid point 102 (22/45) ======================= q-point: ( 0.22 0.11 0.20) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 4.65e-08 4.65e-08 4.65e-08 4.65e-08 2.01e-04 2.01e-04 2.01e-04 2.01e-04 2.01e-04 2.01e-04 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 203 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.133 ( 12.913 0.072 -4.661) 13.728 1.287 ( 6.494 3.495 13.908) 15.742 1.684 ( 2.140 12.737 1.819) 13.043 1.946 ( 9.856 6.422 -3.807) 12.365 2.199 ( 16.971 17.079 4.161) 24.434 2.323 ( -7.373 -2.873 1.426) 8.040 3.160 ( -0.111 -1.213 -11.186) 11.252 3.321 ( -8.278 -3.693 -15.015) 17.539 3.586 ( -1.653 -6.192 -3.445) 7.276 3.684 ( -4.162 -8.534 5.140) 10.797 3.826 ( -15.202 -10.040 4.150) 18.685 3.992 ( 3.889 0.560 -5.405) 6.682 4.119 ( 6.924 -2.985 7.322) 10.510 4.268 ( -7.783 10.643 -1.159) 13.236 4.418 ( 5.623 4.750 6.709) 9.960 4.541 ( 7.522 2.240 2.778) 8.326 4.600 ( 3.408 14.468 7.036) 16.445 4.858 ( 6.128 1.954 0.048) 6.432 5.007 ( 4.460 6.543 -0.154) 7.920 5.018 ( 4.914 4.692 -4.728) 8.278 5.279 ( 4.629 1.516 -5.254) 7.164 5.471 ( 1.061 -5.557 3.074) 6.439 5.596 ( -3.187 -0.950 3.542) 4.859 5.633 ( -5.718 -0.869 -1.253) 5.918 5.755 ( 3.585 -2.671 -2.811) 5.280 5.923 ( -0.067 -1.237 -2.337) 2.645 6.075 ( -3.770 -0.467 -0.408) 3.821 6.380 ( -4.783 -1.599 6.299) 8.069 6.532 ( -1.279 -2.634 7.185) 7.759 6.752 ( -10.299 -14.998 -5.066) 18.886 7.488 ( -12.654 -12.001 1.682) 17.521 7.645 ( -12.338 -6.920 -1.980) 14.284 8.170 ( -1.286 -10.113 1.710) 10.337 8.301 ( -4.521 -7.222 -1.188) 8.603 8.912 ( 2.449 -0.316 5.010) 5.586 9.447 ( 3.304 8.679 -7.969) 12.237 9.922 ( -1.073 -5.024 5.288) 7.373 10.208 ( 1.337 -3.320 -0.260) 3.589 10.374 ( -3.344 0.417 -0.582) 3.420 10.508 ( -4.605 3.588 -1.229) 5.966 10.625 ( -2.030 1.026 2.731) 3.554 10.804 ( 4.938 -0.993 -3.208) 5.972 11.119 ( 14.565 17.167 2.496) 22.651 11.417 ( 5.881 14.060 -4.872) 16.000 11.698 ( 20.434 15.077 2.032) 25.476 12.067 ( -6.513 -6.676 -5.271) 10.713 12.404 ( 1.421 6.888 1.827) 7.267 12.506 ( 8.441 9.854 0.076) 12.975 12.876 ( 6.307 0.575 -5.256) 8.230 12.936 ( -3.213 4.021 2.251) 5.618 13.139 ( -0.677 1.163 -6.255) 6.398 13.276 ( 3.264 2.632 -4.023) 5.811 13.358 ( 12.635 9.995 2.871) 16.364 13.875 ( 0.393 0.122 -2.949) 2.978 13.945 ( 1.550 -0.568 10.670) 10.797 14.661 ( -8.966 -11.163 -1.103) 14.360 14.712 ( -10.441 -11.797 -1.696) 15.845 14.908 ( -3.741 -4.535 0.200) 5.882 15.824 ( -3.249 -3.587 -1.100) 4.963 15.845 ( -5.456 -6.430 -0.629) 8.456 17.854 ( 1.414 0.583 -0.310) 1.560 17.878 ( 1.382 2.788 -0.929) 3.248 21.521 ( -3.525 -0.847 2.482) 4.394 21.628 ( 2.018 0.619 0.130) 2.115 21.661 ( 1.262 1.557 0.265) 2.022 22.145 ( -0.205 -1.112 -14.770) 14.813 26.258 ( -2.415 -2.444 2.894) 4.492 26.378 ( -3.745 -6.377 -1.028) 7.466 26.627 ( 3.204 4.523 -17.677) 18.526 26.796 ( 2.065 2.104 -11.941) 12.300 27.461 ( 0.234 0.856 2.056) 2.239 27.568 ( 3.192 2.592 12.965) 13.601 27.770 ( -0.633 -0.601 -3.938) 4.034 28.061 ( -0.732 -1.203 19.627) 19.678 28.266 ( 0.245 1.305 2.924) 3.211 28.320 ( -0.834 -0.807 2.814) 3.043 28.440 ( 2.971 2.787 19.235) 19.661 29.265 ( -0.061 0.074 0.784) 0.790 29.278 ( -0.862 -0.899 0.601) 1.383 30.145 ( -3.417 -6.430 -12.508) 14.473 30.156 ( -0.001 0.264 -3.558) 3.568 30.310 ( 1.688 9.196 -1.773) 9.516 30.813 ( -9.198 -11.448 14.150) 20.393 31.676 ( -2.804 -6.654 -10.525) 12.764 ======================= Grid point 103 (23/45) ======================= q-point: ( 0.33 0.11 0.20) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 4.65e-08 4.65e-08 4.65e-08 4.65e-08 2.01e-04 2.01e-04 2.01e-04 2.01e-04 2.01e-04 2.01e-04 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 203 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.301 ( 15.032 -11.885 -5.419) 19.914 1.411 ( 3.078 4.042 6.590) 8.321 1.903 ( 3.117 16.965 8.374) 19.174 2.175 ( 0.411 3.762 7.649) 8.534 2.272 ( 12.597 4.010 3.497) 13.675 2.504 ( 7.615 2.739 -3.207) 8.704 2.852 ( -9.622 -13.886 -1.946) 17.005 3.258 ( -6.746 0.305 -4.525) 8.129 3.353 ( -18.895 -14.256 2.759) 23.830 3.490 ( -4.498 -3.964 0.663) 6.032 3.731 ( 7.269 -1.462 -8.446) 11.239 3.969 ( -2.859 -4.658 -7.917) 9.620 4.197 ( 2.236 3.222 3.099) 4.998 4.394 ( 0.552 15.503 6.565) 16.844 4.573 ( 3.351 7.360 -5.813) 9.959 4.722 ( 10.108 6.072 0.797) 11.819 4.795 ( 4.749 12.128 0.073) 13.025 4.999 ( 9.253 2.337 3.485) 10.159 5.080 ( 0.838 3.482 -2.600) 4.426 5.178 ( 6.109 3.789 1.032) 7.263 5.324 ( 3.212 -1.578 2.063) 4.130 5.446 ( -2.622 -4.226 2.701) 5.659 5.505 ( -4.917 -4.924 3.450) 7.767 5.539 ( 1.637 -2.328 2.428) 3.740 5.768 ( -2.847 -1.849 -5.323) 6.313 5.818 ( -9.499 -6.200 -4.722) 12.287 5.998 ( -0.122 -1.982 6.619) 6.910 6.305 ( -4.259 5.398 5.391) 8.737 6.458 ( -6.282 -10.880 -2.923) 12.899 6.628 ( 5.866 0.831 -0.235) 5.929 7.232 ( -8.310 -4.195 1.875) 9.496 7.434 ( -10.141 2.504 -2.717) 10.793 8.059 ( 1.205 -12.572 1.724) 12.747 8.179 ( -1.202 -7.219 -0.923) 7.377 8.935 ( 2.091 -2.485 5.122) 6.065 9.545 ( -0.746 7.533 -9.405) 12.073 9.850 ( 0.290 -8.256 3.546) 8.990 10.131 ( -3.155 -4.502 -3.354) 6.440 10.409 ( 2.585 4.062 0.743) 4.872 10.487 ( -1.710 1.783 -1.595) 2.941 10.609 ( -2.323 3.790 3.795) 5.845 10.854 ( 1.719 -0.406 -4.925) 5.233 11.456 ( 9.242 10.657 1.465) 14.182 11.566 ( -2.476 13.277 -2.452) 13.726 11.915 ( -4.980 -4.610 3.362) 7.573 12.173 ( 18.741 7.808 -3.590) 20.618 12.482 ( -0.540 7.253 1.766) 7.484 12.763 ( 10.428 11.893 -3.486) 16.197 12.923 ( -0.313 2.013 4.469) 4.911 12.988 ( 4.863 3.412 -2.919) 6.619 13.134 ( 0.689 -1.217 -2.642) 2.989 13.353 ( 3.154 2.514 -4.507) 6.048 13.610 ( 9.599 1.643 4.756) 10.838 13.814 ( -5.387 -2.779 1.370) 6.214 13.937 ( -1.780 -3.900 3.625) 5.614 14.266 ( -14.133 -19.244 -4.433) 24.285 14.477 ( -5.976 -6.797 6.772) 11.304 14.886 ( -0.018 0.269 -3.609) 3.619 15.723 ( -3.285 -2.927 0.115) 4.401 15.752 ( -1.958 -2.535 -0.720) 3.283 17.881 ( 1.311 -0.083 0.398) 1.372 17.934 ( 1.311 3.331 -0.875) 3.685 21.458 ( -3.250 0.172 3.760) 4.973 21.654 ( 1.178 -1.302 0.147) 1.761 21.709 ( 1.704 3.393 -0.118) 3.799 22.106 ( -1.684 -2.614 -9.870) 10.348 26.184 ( -2.731 -2.462 2.737) 4.584 26.300 ( 0.077 -4.405 1.338) 4.605 26.710 ( 2.123 3.429 -18.672) 19.103 26.834 ( 0.591 0.887 -15.567) 15.604 27.477 ( 0.269 1.258 0.676) 1.453 27.665 ( 4.949 3.140 18.799) 19.692 27.759 ( -0.011 -0.178 -2.085) 2.093 27.959 ( -5.262 -5.051 26.360) 27.351 28.279 ( -0.067 0.368 3.176) 3.198 28.304 ( -0.596 0.486 3.537) 3.619 28.656 ( 10.957 10.573 -1.956) 15.351 29.253 ( -0.862 -0.921 0.819) 1.504 29.266 ( -0.172 0.315 0.672) 0.762 29.833 ( -13.752 -15.175 -19.073) 27.985 30.230 ( 2.640 2.699 2.397) 4.472 30.418 ( -1.485 11.960 -1.865) 12.195 30.659 ( -1.981 -4.615 15.250) 16.056 31.568 ( -0.325 -9.096 -9.871) 13.426 ======================= Grid point 104 (24/45) ======================= q-point: ( 0.44 0.11 0.20) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 4.65e-08 4.65e-08 4.65e-08 4.65e-08 2.01e-04 2.01e-04 2.01e-04 2.01e-04 2.01e-04 2.01e-04 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 203 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.396 ( 13.553 -15.684 -5.517) 21.450 1.500 ( 1.767 4.123 3.630) 5.770 1.902 ( -11.612 4.326 12.227) 17.408 2.195 ( -1.718 -1.994 9.631) 9.984 2.433 ( -6.308 -4.422 -1.169) 7.792 2.663 ( 9.033 9.545 2.678) 13.412 2.789 ( 6.216 -6.696 2.489) 9.469 2.922 ( 0.004 -6.776 6.210) 9.191 3.251 ( 0.191 3.627 -8.061) 8.842 3.475 ( 1.282 5.420 -1.242) 5.706 3.790 ( 4.676 -6.059 -6.918) 10.316 3.869 ( -3.383 -5.716 -6.316) 9.166 4.236 ( -3.659 6.429 3.407) 8.144 4.440 ( -6.379 6.286 6.097) 10.834 4.618 ( -3.717 2.786 -7.354) 8.698 4.877 ( -1.763 6.660 0.768) 6.932 4.956 ( 2.071 1.611 -4.861) 5.524 5.048 ( -4.885 0.690 -6.663) 8.290 5.236 ( 3.949 4.820 1.451) 6.398 5.277 ( 6.792 -1.998 0.014) 7.079 5.352 ( -1.290 -2.650 3.110) 4.285 5.382 ( 1.708 -1.730 2.649) 3.595 5.421 ( 2.878 -2.967 1.926) 4.561 5.519 ( -8.186 -4.057 4.913) 10.374 5.594 ( 5.322 2.500 2.324) 6.323 5.727 ( -4.092 0.159 -2.293) 4.694 5.993 ( 1.413 -3.587 5.382) 6.620 6.317 ( -1.538 5.452 4.506) 7.239 6.323 ( 1.585 -7.115 -2.762) 7.796 6.701 ( 1.068 -0.494 -3.100) 3.316 7.151 ( -1.114 3.464 2.159) 4.231 7.367 ( -4.429 8.485 -2.758) 9.961 7.999 ( 6.022 -10.961 2.008) 12.667 8.133 ( 3.383 -6.254 -1.039) 7.186 8.938 ( 1.790 -3.315 5.087) 6.330 9.570 ( -3.596 5.783 -9.878) 11.997 9.800 ( 3.955 -8.025 3.501) 9.607 10.079 ( -0.001 -0.134 -3.488) 3.491 10.448 ( -1.756 -0.723 -0.321) 1.926 10.500 ( 1.906 2.904 -0.109) 3.476 10.622 ( -2.291 6.047 3.128) 7.183 10.851 ( -0.828 -1.476 -5.225) 5.492 11.574 ( -4.428 5.951 -2.244) 7.749 11.617 ( -4.853 6.981 -1.635) 8.658 11.841 ( 1.254 -1.597 9.877) 10.084 12.337 ( -3.832 3.740 -3.621) 6.464 12.535 ( 0.245 3.137 0.295) 3.161 12.893 ( -2.868 1.588 5.765) 6.632 12.987 ( 0.412 0.838 -11.980) 12.017 13.141 ( -0.374 1.733 0.115) 1.776 13.192 ( 6.278 4.624 -1.240) 7.895 13.399 ( 1.762 1.052 -5.565) 5.931 13.593 ( -3.084 -2.538 5.367) 6.690 13.721 ( -2.798 -11.245 5.627) 12.882 13.822 ( 2.106 -2.197 0.536) 3.091 14.085 ( 6.281 -6.082 -3.261) 9.332 14.398 ( 1.374 -1.426 8.271) 8.505 14.887 ( -0.182 0.115 -4.504) 4.509 15.682 ( 0.119 -0.360 0.447) 0.586 15.724 ( 0.578 -0.648 -0.357) 0.939 17.891 ( 0.356 -0.851 0.797) 1.219 17.965 ( -1.038 2.006 -0.969) 2.458 21.431 ( -0.961 1.960 4.282) 4.807 21.641 ( -0.069 -2.783 0.405) 2.813 21.767 ( 0.174 3.946 -0.833) 4.036 22.064 ( 0.198 -2.195 -8.053) 8.349 26.152 ( 0.688 -0.144 2.857) 2.942 26.279 ( 1.820 -3.768 2.120) 4.691 26.750 ( -0.778 1.665 -18.628) 18.718 26.836 ( -0.440 0.030 -17.284) 17.289 27.488 ( -0.438 1.076 -0.020) 1.161 27.718 ( -1.230 -1.020 13.042) 13.139 27.821 ( 5.213 1.887 7.478) 9.309 27.832 ( -3.291 -2.301 22.964) 23.313 28.275 ( -0.002 -0.338 4.333) 4.347 28.308 ( -0.378 1.375 3.592) 3.865 28.847 ( -2.340 3.790 -5.252) 6.887 29.239 ( 0.260 -0.076 0.450) 0.525 29.266 ( -0.207 0.218 0.551) 0.628 29.592 ( 3.246 -5.835 -16.698) 17.984 30.270 ( -0.725 1.396 2.500) 2.954 30.464 ( -6.856 11.360 -2.038) 13.425 30.622 ( 1.800 -3.050 13.846) 14.292 31.519 ( 4.860 -8.217 -9.690) 13.603 ======================= Grid point 106 (25/45) ======================= q-point: (-0.44 0.11 0.20) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 4.65e-08 4.65e-08 4.65e-08 4.65e-08 2.01e-04 2.01e-04 2.01e-04 2.01e-04 2.01e-04 2.01e-04 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 203 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.385 ( 2.431 -21.340 -4.468) 21.938 1.515 ( -0.963 -1.693 0.635) 2.049 1.747 ( -13.436 8.320 14.108) 21.185 2.024 ( -11.803 -2.303 3.260) 12.460 2.378 ( 2.455 -3.437 4.860) 6.439 2.416 ( -13.241 -4.719 -1.036) 14.095 3.036 ( 12.940 1.729 -5.180) 14.046 3.251 ( 21.221 5.214 6.556) 22.814 3.342 ( 2.607 7.830 -11.237) 13.941 3.592 ( 5.598 7.312 -0.794) 9.243 3.749 ( 0.456 -10.546 -2.852) 10.935 3.827 ( 4.610 -1.833 -3.630) 6.148 4.191 ( -7.338 3.771 6.923) 10.770 4.361 ( -7.151 2.160 2.427) 7.855 4.541 ( -6.706 2.444 -6.455) 9.624 4.712 ( -17.238 -6.201 -6.546) 19.454 4.831 ( -7.767 2.783 2.507) 8.623 5.018 ( -4.595 -3.304 2.111) 6.040 5.148 ( -11.301 -5.325 3.366) 12.939 5.168 ( -8.899 -0.477 3.630) 9.623 5.378 ( 7.160 -2.694 2.148) 7.946 5.413 ( 0.230 -3.540 -1.189) 3.741 5.516 ( 4.304 2.071 4.083) 6.283 5.531 ( 6.159 3.043 1.430) 7.017 5.690 ( 2.219 -0.978 -1.735) 2.982 5.815 ( 9.611 3.137 -4.535) 11.081 6.010 ( 4.192 1.572 4.290) 6.200 6.292 ( -3.639 4.188 2.914) 6.267 6.437 ( 12.948 -0.180 -1.637) 13.052 6.652 ( -3.369 -3.451 -1.365) 5.013 7.250 ( 7.340 6.110 2.235) 9.808 7.443 ( 3.029 9.700 -2.226) 10.403 8.053 ( 10.311 -7.411 1.733) 12.816 8.174 ( 7.019 -2.843 -0.975) 7.636 8.931 ( 0.979 -3.096 5.183) 6.116 9.537 ( -6.426 4.316 -9.116) 11.959 9.836 ( 7.051 -4.515 3.466) 9.062 10.127 ( 5.248 0.288 -3.808) 6.490 10.391 ( -3.926 0.068 1.914) 4.368 10.551 ( 0.714 2.470 -1.145) 2.815 10.631 ( -3.793 6.333 2.224) 7.710 10.808 ( -0.987 -4.009 -3.571) 5.458 11.449 ( -13.410 -2.758 -0.333) 13.694 11.523 ( -11.609 6.153 -2.159) 13.315 11.917 ( 6.645 1.240 4.687) 8.225 12.195 ( -13.001 -5.741 -2.720) 14.471 12.518 ( -4.310 0.543 0.215) 4.349 12.726 ( -18.898 -4.654 -3.977) 19.865 12.869 ( -3.669 0.754 2.744) 4.643 13.102 ( -1.643 0.971 -2.151) 2.875 13.248 ( -1.968 4.343 -3.270) 5.782 13.345 ( -5.318 -4.248 -4.252) 8.026 13.510 ( -6.051 -11.115 5.239) 13.697 13.786 ( 8.968 4.179 -1.165) 9.962 13.895 ( 5.424 -1.539 6.902) 8.912 14.292 ( 21.054 2.623 -3.710) 21.539 14.487 ( 8.702 1.868 6.526) 11.036 14.883 ( -0.371 0.085 -3.650) 3.670 15.720 ( 4.105 1.267 0.125) 4.298 15.757 ( 3.279 0.584 -0.709) 3.405 17.877 ( -0.791 -1.125 0.474) 1.454 17.938 ( -3.342 0.472 -0.960) 3.509 21.464 ( 1.573 3.373 3.727) 5.267 21.611 ( -0.340 -2.209 0.576) 2.308 21.763 ( -3.333 0.593 -0.748) 3.467 22.086 ( 3.393 -0.205 -9.595) 10.179 26.203 ( 3.839 2.126 2.372) 4.989 26.288 ( 3.622 -3.148 1.763) 5.113 26.712 ( -4.148 -0.101 -18.976) 19.425 26.824 ( -1.139 -0.196 -15.281) 15.325 27.482 ( -1.173 0.536 0.320) 1.328 27.644 ( -4.253 -2.662 17.896) 18.586 27.773 ( -0.927 -0.267 -2.251) 2.449 27.962 ( 6.902 1.973 27.280) 28.209 28.278 ( 0.274 0.373 3.654) 3.683 28.313 ( -0.277 0.819 3.610) 3.712 28.653 ( -14.680 -4.254 -2.007) 15.415 29.253 ( 1.006 0.188 1.017) 1.443 29.266 ( -0.102 0.384 0.629) 0.744 29.830 ( 19.947 4.295 -19.194) 28.013 30.232 ( -3.488 -1.118 2.191) 4.269 30.412 ( -9.658 7.460 -1.928) 12.356 30.659 ( 4.951 -0.695 15.374) 16.166 31.571 ( 8.028 -4.193 -9.844) 13.377 ======================= Grid point 107 (26/45) ======================= q-point: (-0.33 0.11 0.20) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 4.65e-08 4.65e-08 4.65e-08 4.65e-08 2.01e-04 2.01e-04 2.01e-04 2.01e-04 2.01e-04 2.01e-04 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 203 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.158 ( -8.100 -13.158 -3.081) 15.756 1.340 ( -9.434 -9.155 12.077) 17.851 1.637 ( -10.589 8.221 0.853) 13.433 1.889 ( -5.625 0.999 -1.652) 5.947 2.193 ( -16.822 -4.929 3.483) 17.872 2.338 ( -0.546 2.167 -0.677) 2.335 3.211 ( -3.967 -4.563 -15.810) 16.927 3.380 ( 6.444 3.731 -13.703) 15.596 3.521 ( 10.160 1.806 3.269) 10.825 3.711 ( 5.856 -5.596 0.989) 8.160 3.848 ( 8.926 7.329 5.625) 12.846 3.924 ( 9.288 2.750 -0.155) 9.688 4.111 ( -4.073 -0.730 7.076) 8.197 4.272 ( -3.302 -0.520 2.111) 3.954 4.442 ( -9.378 1.822 0.629) 9.574 4.512 ( -0.810 1.599 -4.788) 5.113 4.680 ( -12.011 -1.822 7.876) 14.478 4.835 ( -8.156 -5.965 1.791) 10.262 4.944 ( -9.593 0.410 -1.100) 9.664 5.024 ( -6.838 -0.806 1.041) 6.964 5.312 ( -5.951 -5.140 -5.596) 9.651 5.471 ( 6.025 -2.814 1.710) 6.866 5.597 ( 1.623 3.028 1.425) 3.719 5.643 ( 3.286 4.637 2.655) 6.273 5.725 ( 3.035 -4.107 -3.416) 6.144 5.914 ( 2.461 0.102 -1.173) 2.728 6.108 ( 1.772 0.997 -2.285) 3.059 6.316 ( 2.739 5.453 6.632) 9.012 6.582 ( 2.702 -1.581 5.757) 6.553 6.738 ( 18.941 2.108 -4.852) 19.666 7.500 ( 16.384 4.461 1.789) 17.074 7.645 ( 11.705 6.970 -1.542) 13.710 8.168 ( 9.686 -3.776 1.740) 10.540 8.300 ( 8.784 0.336 -1.299) 8.886 8.908 ( -1.000 -2.038 5.054) 5.540 9.440 ( -9.066 1.925 -7.804) 12.116 9.916 ( 5.284 -1.148 5.117) 7.444 10.204 ( 2.476 -2.484 -0.458) 3.537 10.369 ( 1.597 3.331 0.256) 3.703 10.570 ( -1.395 3.237 -1.429) 3.803 10.632 ( -1.591 3.674 1.933) 4.445 10.750 ( -0.657 -4.658 -1.708) 5.005 11.116 ( -22.230 -3.808 1.750) 22.622 11.348 ( -14.673 2.896 -3.514) 15.364 11.787 ( -22.974 -12.079 -0.009) 25.956 12.070 ( 9.083 2.086 -4.637) 10.410 12.420 ( -7.458 0.380 1.148) 7.556 12.458 ( -11.398 1.045 0.332) 11.451 12.838 ( -1.857 -0.099 -0.997) 2.110 13.055 ( -3.447 -5.350 -2.572) 6.865 13.194 ( -8.183 4.144 -8.486) 12.496 13.221 ( -3.537 -5.569 -5.390) 8.519 13.311 ( -9.750 -1.624 6.970) 12.095 13.869 ( -0.356 -0.020 -5.008) 5.021 13.934 ( 0.978 -0.761 12.843) 12.903 14.673 ( 14.287 1.200 -0.561) 14.348 14.707 ( 14.686 3.604 -2.122) 15.270 14.904 ( 5.950 1.233 0.173) 6.079 15.823 ( 5.177 1.166 -0.978) 5.396 15.848 ( 7.771 1.255 -0.724) 7.905 17.850 ( -1.246 -0.546 -0.216) 1.377 17.882 ( -3.062 -0.170 -1.028) 3.235 21.532 ( 2.597 2.738 2.450) 4.500 21.593 ( -0.368 -0.446 0.544) 0.793 21.692 ( -3.678 -1.862 -0.247) 4.130 22.137 ( 1.559 0.193 -14.600) 14.684 26.272 ( 2.513 0.050 2.925) 3.856 26.371 ( 8.135 0.486 -1.015) 8.213 26.627 ( -5.630 -0.517 -17.880) 18.753 26.789 ( -2.672 -0.349 -11.760) 12.065 27.465 ( -0.964 0.032 1.802) 2.044 27.561 ( -3.441 -1.017 13.101) 13.584 27.772 ( 0.611 0.092 -4.051) 4.098 28.056 ( 1.188 0.241 18.842) 18.881 28.279 ( -1.244 -0.268 3.254) 3.494 28.321 ( 0.954 0.256 2.741) 2.914 28.437 ( -3.695 -0.967 20.055) 20.416 29.264 ( 0.041 0.160 0.710) 0.729 29.278 ( 1.131 0.281 0.644) 1.332 30.131 ( 5.141 0.754 -10.470) 11.689 30.167 ( 1.714 -0.840 -5.494) 5.816 30.310 ( -8.518 3.274 -2.046) 9.352 30.812 ( 14.544 2.276 14.209) 20.459 31.677 ( 7.098 -0.985 -10.510) 12.721 ======================= Grid point 112 (27/45) ======================= q-point: ( 0.22 0.22 0.20) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 4.65e-08 4.65e-08 4.65e-08 4.65e-08 2.01e-04 2.01e-04 2.01e-04 2.01e-04 2.01e-04 2.01e-04 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 203 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.097 ( -4.952 -3.307 -5.171) 7.886 1.439 ( 2.134 11.230 3.812) 12.050 1.923 ( 11.974 8.843 4.311) 15.497 2.072 ( 11.009 6.874 8.945) 15.763 2.301 ( -3.674 6.313 4.384) 8.518 2.370 ( 3.364 -1.851 5.428) 6.649 2.971 ( -14.974 -11.665 -8.876) 20.955 3.316 ( -3.546 -7.989 -0.177) 8.742 3.501 ( 1.602 -0.901 -16.646) 16.747 3.566 ( -10.160 -2.213 -0.233) 10.401 3.603 ( -6.243 -10.262 3.676) 12.562 3.853 ( 2.503 -10.515 -2.695) 11.140 4.250 ( 4.586 11.868 -0.787) 12.747 4.484 ( 16.244 6.193 2.077) 17.508 4.575 ( -1.608 14.988 -1.721) 15.172 4.618 ( 6.812 5.473 -1.456) 8.859 4.873 ( 3.861 13.054 9.417) 16.553 4.906 ( 1.566 3.749 -0.692) 4.121 5.104 ( 4.572 5.883 -2.691) 7.922 5.154 ( 2.396 8.437 3.192) 9.333 5.301 ( -3.539 -2.135 0.114) 4.135 5.401 ( 1.994 -0.388 2.601) 3.300 5.528 ( -3.623 -4.897 5.965) 8.526 5.558 ( -6.219 -7.345 0.769) 9.655 5.719 ( 4.565 -0.471 -4.012) 6.096 5.840 ( -2.892 -7.650 -3.277) 8.810 6.028 ( -4.524 -4.541 1.662) 6.622 6.364 ( 0.488 -3.628 -1.133) 3.832 6.467 ( -4.302 -9.943 2.152) 11.045 6.571 ( 0.041 4.973 1.707) 5.258 7.319 ( -4.386 -5.045 2.844) 7.265 7.557 ( -1.681 -2.543 -2.453) 3.913 7.959 ( -6.145 -11.224 1.913) 12.938 8.130 ( -5.213 -9.752 -2.191) 11.273 8.901 ( -0.199 -0.664 6.846) 6.881 9.591 ( 3.645 5.637 -9.865) 11.933 9.792 ( -3.683 -7.680 3.918) 9.375 10.126 ( -2.026 -3.989 -4.103) 6.071 10.403 ( 1.986 2.202 1.198) 3.198 10.544 ( -2.934 -0.037 -1.989) 3.544 10.705 ( -2.642 6.121 0.611) 6.695 10.776 ( 6.216 -1.496 -1.810) 6.645 11.424 ( 8.259 13.758 2.011) 16.172 11.676 ( 12.399 11.900 -4.338) 17.725 11.925 ( -2.131 -5.001 2.222) 5.873 12.031 ( 2.604 16.398 0.366) 16.607 12.542 ( 4.854 6.672 1.339) 8.359 12.726 ( 9.289 12.800 -2.577) 16.024 12.892 ( 3.076 2.349 -1.663) 4.213 13.043 ( -3.074 5.762 -0.982) 6.604 13.190 ( -5.898 4.346 -3.260) 8.019 13.333 ( 3.459 3.358 -3.926) 6.217 13.461 ( 7.333 0.499 6.224) 9.631 13.837 ( -1.256 -3.379 2.015) 4.129 13.897 ( -0.304 -5.273 3.157) 6.153 14.305 ( -14.682 -23.306 -3.823) 27.809 14.501 ( -5.657 -8.886 6.120) 12.183 14.886 ( 0.277 0.130 -3.599) 3.612 15.736 ( -2.420 -4.553 0.001) 5.156 15.759 ( -2.150 -3.097 -0.544) 3.809 17.867 ( 0.594 0.736 0.649) 1.147 17.942 ( 1.873 3.497 -1.139) 4.127 21.506 ( -1.463 -0.891 3.254) 3.677 21.598 ( 1.386 -2.027 1.343) 2.799 21.745 ( 0.680 5.633 -1.289) 5.819 22.094 ( -1.118 -3.896 -10.052) 10.838 26.219 ( -3.587 -1.537 3.197) 5.045 26.253 ( -1.241 -6.171 1.214) 6.411 26.712 ( 2.288 4.184 -19.006) 19.596 26.827 ( 1.124 1.091 -14.745) 14.828 27.486 ( 0.556 1.504 0.489) 1.677 27.625 ( 3.027 3.498 17.218) 17.829 27.766 ( -0.428 0.270 -2.418) 2.470 27.979 ( -3.430 -5.823 27.119) 27.948 28.283 ( -0.249 -0.429 4.419) 4.446 28.317 ( -0.022 0.759 3.069) 3.161 28.611 ( 8.016 13.617 -1.520) 15.874 29.255 ( -0.596 -1.076 1.124) 1.666 29.271 ( 0.070 0.157 0.629) 0.652 29.873 ( -10.817 -18.930 -19.509) 29.257 30.225 ( 2.759 4.798 3.350) 6.469 30.505 ( 6.366 10.844 -3.104) 12.953 30.650 ( -3.380 -6.082 15.170) 16.689 31.513 ( -5.885 -9.902 -9.257) 14.777 ======================= Grid point 113 (28/45) ======================= q-point: ( 0.33 0.22 0.20) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 4.65e-08 4.65e-08 4.65e-08 4.65e-08 2.01e-04 2.01e-04 2.01e-04 2.01e-04 2.01e-04 2.01e-04 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 203 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.981 ( 6.818 -19.653 5.377) 21.486 1.583 ( 0.651 11.179 1.209) 11.263 2.113 ( -3.868 2.463 6.755) 8.164 2.146 ( 2.653 -3.071 11.409) 12.109 2.429 ( 7.085 -2.665 -0.586) 7.593 2.515 ( 13.494 18.052 7.541) 23.767 2.635 ( -7.408 -8.937 0.725) 11.631 3.131 ( -22.612 -9.448 1.788) 24.571 3.253 ( 1.483 -3.590 -1.388) 4.125 3.505 ( 2.640 -6.410 -7.953) 10.551 3.587 ( 2.175 -0.519 -2.171) 3.116 3.832 ( 1.998 -6.421 -10.238) 12.249 4.424 ( -0.550 15.767 -3.584) 16.178 4.614 ( -5.069 7.501 3.904) 9.859 4.718 ( -1.818 7.515 -6.200) 9.910 4.891 ( 12.035 7.616 -4.029) 14.802 4.908 ( 3.729 0.642 -4.299) 5.727 5.092 ( 4.470 5.699 2.936) 7.815 5.141 ( -1.242 2.528 -1.224) 3.071 5.233 ( 3.702 4.167 1.192) 5.700 5.322 ( 2.294 0.354 5.171) 5.668 5.375 ( -3.023 -7.417 2.760) 8.472 5.388 ( -3.050 -0.651 4.628) 5.581 5.500 ( 2.876 -1.940 5.203) 6.253 5.640 ( -8.542 -10.206 -0.733) 13.329 5.762 ( 0.125 -0.775 -3.717) 3.799 5.948 ( -0.612 -2.731 3.984) 4.869 6.199 ( -1.510 -12.190 -2.064) 12.456 6.464 ( -3.554 8.481 3.750) 9.931 6.650 ( 4.252 0.335 -0.646) 4.314 7.265 ( -4.131 7.345 3.158) 8.999 7.534 ( -4.327 7.082 -2.870) 8.781 7.788 ( 1.864 -14.661 2.219) 14.945 7.985 ( 1.499 -12.250 -2.411) 12.575 8.892 ( 0.584 -1.670 7.595) 7.798 9.608 ( -0.323 -5.127 -2.895) 5.896 9.733 ( -0.135 1.513 -3.377) 3.703 10.076 ( -0.681 -1.765 -4.648) 5.018 10.457 ( 1.367 1.486 -0.925) 2.221 10.504 ( -1.223 0.056 -1.503) 1.939 10.720 ( -2.089 6.115 1.381) 6.608 10.834 ( 1.793 -1.440 -3.198) 3.939 11.626 ( 3.670 7.014 3.064) 8.488 11.796 ( -2.724 0.343 2.588) 3.773 11.900 ( -6.136 12.585 1.478) 14.079 12.273 ( 11.674 1.440 -3.000) 12.139 12.669 ( -3.473 11.708 -0.916) 12.247 12.928 ( 4.984 1.974 -7.432) 9.164 12.979 ( 2.496 7.920 1.632) 8.462 13.127 ( -2.254 1.221 -0.135) 2.567 13.138 ( 6.139 9.019 0.896) 10.947 13.374 ( 0.605 -3.278 -4.159) 5.330 13.546 ( 5.587 -3.397 5.673) 8.657 13.746 ( -8.170 -6.661 1.302) 10.622 13.819 ( -8.295 -7.991 1.866) 11.668 13.893 ( 2.890 -16.028 -2.858) 16.535 14.376 ( -1.651 -3.580 7.813) 8.751 14.890 ( -0.015 0.101 -5.167) 5.168 15.680 ( -0.841 -1.474 0.495) 1.768 15.713 ( -0.574 -1.410 0.192) 1.534 17.879 ( 0.403 -0.057 1.368) 1.427 17.993 ( 0.442 2.506 -1.348) 2.880 21.480 ( -2.017 2.008 3.684) 4.656 21.594 ( 1.458 -3.757 1.852) 4.435 21.816 ( 0.408 6.559 -2.491) 7.028 22.035 ( -0.660 -4.711 -7.201) 8.630 26.153 ( -1.662 -0.780 3.233) 3.718 26.211 ( 1.151 -4.309 2.905) 5.323 26.774 ( 0.755 3.083 -18.930) 19.195 26.839 ( -0.056 -0.324 -17.258) 17.261 27.506 ( -0.031 1.511 -0.524) 1.599 27.717 ( 2.966 2.391 21.774) 22.105 27.766 ( 0.998 0.879 1.794) 2.233 27.864 ( -3.796 -4.845 19.065) 20.034 28.273 ( -0.194 -0.475 5.727) 5.750 28.326 ( -0.181 1.053 3.301) 3.469 28.893 ( 7.081 14.235 -7.562) 17.606 29.237 ( -0.436 -0.712 1.140) 1.413 29.272 ( -0.241 0.254 0.394) 0.528 29.516 ( -7.594 -17.444 -15.627) 24.621 30.314 ( 0.744 5.798 4.921) 7.641 30.558 ( -0.294 -5.745 11.750) 13.082 30.693 ( -1.631 16.232 -3.939) 16.783 31.337 ( 0.957 -14.871 -8.320) 17.067 ======================= Grid point 114 (29/45) ======================= q-point: (-0.56 0.22 0.20) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 4.65e-08 4.65e-08 4.65e-08 4.65e-08 2.01e-04 2.01e-04 2.01e-04 2.01e-04 2.01e-04 2.01e-04 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 203 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.004 ( 16.095 -17.306 6.046) 24.395 1.612 ( -6.999 3.344 -0.394) 7.767 2.021 ( -8.392 6.948 8.568) 13.860 2.140 ( -1.401 -1.247 12.269) 12.411 2.345 ( -4.150 -1.623 1.602) 4.736 2.615 ( -15.646 -7.859 -0.258) 17.510 2.747 ( 11.211 -7.381 0.559) 13.434 2.993 ( 18.145 16.086 7.609) 25.415 3.348 ( 7.185 5.837 -5.771) 10.909 3.490 ( 9.796 -15.042 -3.823) 18.354 3.674 ( 3.231 3.350 -7.643) 8.948 3.733 ( -5.087 -4.777 -6.001) 9.204 4.473 ( -15.325 8.929 -2.909) 17.974 4.523 ( -5.389 7.503 2.653) 9.611 4.699 ( -6.879 5.551 -5.716) 10.526 4.876 ( -6.858 -5.130 -7.636) 11.475 4.997 ( -5.410 -6.488 -2.445) 8.794 5.043 ( -6.685 4.700 5.155) 9.662 5.213 ( 7.225 -3.519 -1.987) 8.278 5.253 ( -6.220 -2.941 0.428) 6.893 5.315 ( -6.650 -0.681 7.509) 10.053 5.369 ( 6.295 -0.825 2.171) 6.710 5.397 ( 5.239 1.321 2.446) 5.931 5.477 ( -0.256 -0.711 5.701) 5.751 5.636 ( 13.430 1.413 0.564) 13.516 5.735 ( -2.644 1.165 -3.592) 4.610 5.947 ( 3.010 -0.548 3.536) 4.676 6.188 ( 9.955 -4.229 -1.811) 10.966 6.458 ( -6.046 7.046 3.571) 9.948 6.663 ( -1.258 -3.637 -1.129) 4.011 7.279 ( -3.284 6.864 3.178) 8.246 7.533 ( -3.534 6.788 -2.529) 8.060 7.787 ( 11.306 -8.517 2.074) 14.307 7.980 ( 9.584 -7.378 -2.437) 12.338 8.891 ( 1.058 -1.288 7.608) 7.789 9.607 ( 4.549 -2.255 -2.650) 5.727 9.728 ( -1.950 1.265 -3.522) 4.220 10.074 ( 1.733 -0.233 -4.750) 5.062 10.445 ( -2.530 0.423 -0.387) 2.594 10.525 ( 2.242 -0.361 -1.569) 2.760 10.748 ( -1.574 5.713 0.379) 5.938 10.805 ( -2.565 -3.001 -2.392) 4.616 11.621 ( -8.166 0.731 2.045) 8.450 11.809 ( 1.514 1.955 3.232) 4.070 11.860 ( -10.842 11.499 1.875) 15.915 12.304 ( -4.831 -8.285 -3.237) 10.122 12.640 ( -8.698 7.566 0.007) 11.528 12.939 ( -8.457 3.270 0.794) 9.102 12.964 ( -4.346 -3.010 -9.573) 10.936 13.153 ( -5.514 -0.956 0.363) 5.608 13.274 ( 3.146 2.534 -0.566) 4.079 13.325 ( 1.619 -9.658 1.368) 9.887 13.513 ( -5.285 -3.549 2.399) 6.803 13.672 ( 10.800 9.067 -0.691) 14.118 13.775 ( 6.380 -1.741 3.099) 7.304 13.962 ( 15.014 -7.290 -1.184) 16.733 14.380 ( 4.377 -0.628 7.668) 8.852 14.889 ( -0.180 0.114 -5.163) 5.167 15.679 ( 1.599 0.039 0.519) 1.681 15.715 ( 1.706 -0.309 0.170) 1.742 17.878 ( -0.242 -0.328 1.379) 1.438 17.994 ( -2.315 0.828 -1.362) 2.811 21.484 ( -0.361 2.849 3.695) 4.680 21.581 ( 1.171 -2.666 1.808) 3.428 21.836 ( -4.224 1.902 -2.584) 5.304 22.022 ( 3.624 -1.274 -7.063) 8.040 26.163 ( 2.595 1.294 2.912) 4.110 26.202 ( 2.282 -3.508 3.237) 5.291 26.776 ( -2.948 0.795 -19.064) 19.307 26.836 ( 0.005 0.087 -17.127) 17.127 27.508 ( -1.096 0.691 -0.719) 1.481 27.698 ( -4.086 -0.253 19.443) 19.870 27.786 ( -1.494 -1.759 1.460) 2.731 27.861 ( 6.693 1.149 21.870) 22.900 28.273 ( 0.419 -0.009 5.695) 5.710 28.328 ( -0.530 0.523 3.396) 3.477 28.892 ( -15.917 1.067 -7.628) 17.683 29.238 ( 0.779 -0.098 1.401) 1.606 29.272 ( -0.113 0.370 0.454) 0.597 29.514 ( 18.900 -2.078 -15.890) 24.780 30.314 ( -5.389 2.241 4.829) 7.575 30.559 ( 5.289 -2.680 11.938) 13.329 30.690 ( -13.576 9.682 -4.074) 17.165 31.338 ( 12.509 -8.310 -8.303) 17.160 ======================= Grid point 122 (30/45) ======================= q-point: ( 0.33 0.33 0.20) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 4.65e-08 4.65e-08 4.65e-08 4.65e-08 2.01e-04 2.01e-04 2.01e-04 2.01e-04 2.01e-04 2.01e-04 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 73 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.731 ( -0.000 -0.000 20.428) 20.428 1.713 ( -0.000 -0.000 -3.741) 3.741 2.115 ( -0.491 -0.982 11.341) 11.394 2.115 ( 0.491 0.982 11.341) 11.394 2.451 ( -3.383 -6.766 -0.542) 7.583 2.451 ( 3.383 6.766 -0.542) 7.583 2.900 ( 0.000 0.000 5.158) 5.158 3.055 ( -7.381 -14.763 3.100) 16.794 3.055 ( 7.381 14.763 3.100) 16.794 3.331 ( -0.000 -0.000 -2.769) 2.769 3.726 ( -2.099 -4.198 -11.053) 12.008 3.726 ( 2.099 4.198 -11.053) 12.008 4.607 ( 0.000 -0.000 5.381) 5.381 4.759 ( -3.627 -7.255 -9.739) 12.674 4.759 ( 3.627 7.255 -9.739) 12.674 4.918 ( -2.694 -5.389 -4.341) 7.426 4.918 ( 2.694 5.389 -4.341) 7.426 5.108 ( -0.000 -0.000 -6.558) 6.558 5.242 ( -2.960 -5.919 4.799) 8.175 5.242 ( 2.960 5.919 4.799) 8.175 5.313 ( -0.972 -1.945 3.268) 3.926 5.313 ( 0.972 1.945 3.268) 3.926 5.455 ( -2.160 -4.320 9.368) 10.540 5.455 ( 2.160 4.320 9.368) 10.540 5.479 ( 0.000 -0.000 0.887) 0.887 5.756 ( -0.000 -0.000 -4.561) 4.561 5.918 ( -0.000 -0.000 2.181) 2.181 6.070 ( -0.000 -0.000 -1.456) 1.456 6.605 ( -2.463 -4.927 1.035) 5.604 6.605 ( 2.463 4.927 1.035) 5.604 7.471 ( -5.721 -11.442 2.551) 13.045 7.471 ( 5.721 11.442 2.551) 13.044 7.754 ( -4.793 -9.586 -2.502) 11.006 7.754 ( 4.793 9.586 -2.502) 11.006 8.876 ( -0.000 -0.000 8.489) 8.489 9.530 ( -0.000 -0.000 3.005) 3.005 9.771 ( -0.000 -0.000 -8.929) 8.929 10.059 ( -0.000 -0.000 -5.059) 5.059 10.486 ( -0.809 -1.618 -1.783) 2.539 10.486 ( 0.809 1.618 -1.783) 2.539 10.801 ( -0.910 -1.820 -0.762) 2.173 10.801 ( 0.910 1.820 -0.762) 2.173 11.731 ( -2.016 -4.032 5.570) 7.166 11.731 ( 2.016 4.032 5.570) 7.166 12.178 ( -5.436 -10.872 -2.506) 12.411 12.178 ( 5.436 10.872 -2.506) 12.411 12.879 ( -3.970 -7.941 -6.299) 10.885 12.879 ( 3.970 7.941 -6.299) 10.885 13.143 ( -3.759 -7.518 2.924) 8.899 13.143 ( 3.759 7.518 2.924) 8.899 13.195 ( -0.000 -0.000 0.163) 0.163 13.247 ( -0.000 -0.000 -0.840) 0.840 13.600 ( -2.309 -4.617 -0.574) 5.194 13.600 ( 2.309 4.617 -0.574) 5.194 13.731 ( -1.736 -3.472 1.734) 4.251 13.731 ( 1.736 3.472 1.734) 4.251 14.342 ( -0.000 -0.000 7.958) 7.958 14.891 ( 0.000 -0.000 -5.822) 5.822 15.666 ( -0.000 -0.000 0.691) 0.691 15.700 ( -0.000 -0.000 0.606) 0.606 17.879 ( -0.000 -0.000 1.761) 1.761 18.019 ( -0.000 -0.000 -1.548) 1.548 21.529 ( -1.312 -2.623 2.979) 4.180 21.529 ( 1.312 2.623 2.979) 4.180 21.935 ( -2.476 -4.951 -4.754) 7.297 21.935 ( 2.476 4.951 -4.754) 7.297 26.156 ( -0.530 -1.060 3.534) 3.727 26.156 ( 0.530 1.060 3.534) 3.727 26.820 ( -0.751 -1.502 -18.455) 18.531 26.820 ( 0.751 1.502 -18.455) 18.531 27.523 ( -0.000 -0.000 -1.352) 1.352 27.770 ( -1.461 -2.923 26.132) 26.336 27.770 ( 1.461 2.923 26.132) 26.336 27.791 ( -0.000 0.000 -9.774) 9.774 28.268 ( -0.000 -0.000 6.482) 6.482 28.336 ( -0.000 -0.000 3.364) 3.364 29.188 ( -7.399 -14.798 -11.936) 20.401 29.188 ( 7.399 14.798 -11.936) 20.401 29.230 ( -0.000 -0.000 1.526) 1.526 29.275 ( -0.000 -0.000 0.414) 0.414 30.437 ( -3.025 -6.051 8.136) 10.581 30.437 ( 3.025 6.051 8.136) 10.581 31.022 ( -7.906 -15.812 -6.260) 18.754 31.022 ( 7.906 15.812 -6.260) 18.754 ======================= Grid point 182 (31/45) ======================= q-point: ( 0.00 0.00 0.40) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 4.65e-08 4.65e-08 4.65e-08 4.65e-08 2.01e-04 2.01e-04 2.01e-04 2.01e-04 2.01e-04 2.01e-04 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 45 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.854 ( 0.000 0.000 26.564) 26.564 0.854 ( 0.000 0.000 26.564) 26.564 1.390 ( 0.000 0.000 -26.751) 26.751 1.390 ( 0.000 -0.000 -26.751) 26.751 1.879 ( -0.000 0.000 35.795) 35.795 2.411 ( -0.000 0.000 -18.770) 18.770 3.080 ( 0.000 0.000 35.609) 35.609 3.692 ( -0.000 0.000 14.450) 14.450 3.692 ( 0.000 0.000 14.450) 14.450 3.863 ( 0.000 0.000 -42.022) 42.022 3.960 ( -0.000 -0.000 -11.376) 11.376 3.960 ( -0.000 0.000 -11.376) 11.376 4.263 ( 0.000 -0.000 12.055) 12.055 4.263 ( -0.000 0.000 12.055) 12.055 4.392 ( 0.000 0.000 3.571) 3.571 4.392 ( -0.000 0.000 3.571) 3.571 4.583 ( 0.000 -0.000 -7.534) 7.534 4.583 ( 0.000 0.000 -7.534) 7.534 4.629 ( 0.000 0.000 -8.461) 8.461 4.629 ( -0.000 0.000 -8.461) 8.461 4.838 ( 0.000 0.000 4.395) 4.395 4.930 ( 0.000 0.000 -4.678) 4.678 5.754 ( 0.000 0.000 4.878) 4.878 5.754 ( 0.000 0.000 4.878) 4.878 5.830 ( 0.000 0.000 -2.814) 2.814 5.830 ( -0.000 0.000 -2.814) 2.814 6.239 ( 0.000 -0.000 17.447) 17.447 6.650 ( 0.000 0.000 -21.793) 21.793 7.457 ( -0.000 0.000 16.427) 16.427 7.794 ( 0.000 -0.000 -15.425) 15.425 8.447 ( -0.000 -0.000 3.185) 3.185 8.447 ( -0.000 0.000 3.185) 3.185 8.507 ( -0.000 0.000 -2.680) 2.680 8.507 ( 0.000 -0.000 -2.680) 2.680 8.688 ( 0.000 -0.000 4.597) 4.597 8.782 ( -0.000 0.000 -4.627) 4.627 10.223 ( -0.000 0.000 6.010) 6.010 10.223 ( -0.000 0.000 6.010) 6.010 10.351 ( 0.000 0.000 -6.666) 6.666 10.351 ( -0.000 0.000 -6.666) 6.666 10.714 ( 0.000 -0.000 0.744) 0.744 10.714 ( -0.000 0.000 0.744) 0.744 10.718 ( -0.000 0.000 0.214) 0.214 10.718 ( 0.000 -0.000 0.214) 0.214 11.005 ( 0.000 -0.000 44.288) 44.288 11.867 ( 0.000 0.000 -42.198) 42.198 12.137 ( 0.000 0.000 1.517) 1.517 12.137 ( -0.000 0.000 1.517) 1.517 12.178 ( 0.000 0.000 -2.499) 2.499 12.178 ( -0.000 0.000 -2.499) 2.499 13.080 ( -0.000 0.000 1.375) 1.375 13.080 ( 0.000 0.000 1.375) 1.375 13.103 ( 0.000 0.000 -0.855) 0.855 13.103 ( -0.000 0.000 -0.855) 0.855 14.304 ( 0.000 0.000 14.973) 14.973 14.563 ( 0.000 -0.000 -11.256) 11.256 15.243 ( -0.000 -0.000 7.329) 7.329 15.370 ( 0.000 0.000 -5.250) 5.250 16.071 ( 0.000 -0.000 2.886) 2.886 16.129 ( -0.000 -0.000 -2.812) 2.812 17.853 ( -0.000 0.000 0.031) 0.031 17.854 ( -0.000 0.000 -0.082) 0.082 21.569 ( -0.000 0.000 1.414) 1.414 21.569 ( -0.000 -0.000 1.414) 1.414 21.597 ( -0.000 -0.000 -1.374) 1.374 21.597 ( 0.000 0.000 -1.374) 1.374 26.420 ( -0.000 -0.000 5.302) 5.302 26.420 ( -0.000 0.000 5.302) 5.302 26.544 ( 0.000 -0.000 -7.100) 7.100 26.544 ( 0.000 0.000 -7.100) 7.100 27.612 ( 0.000 -0.000 7.108) 7.108 27.612 ( -0.000 0.000 7.108) 7.108 27.737 ( 0.000 0.000 -5.316) 5.316 27.737 ( 0.000 -0.000 -5.316) 5.316 28.251 ( -0.000 0.000 2.110) 2.110 28.294 ( 0.000 0.000 -2.110) 2.110 29.290 ( -0.000 -0.000 0.328) 0.328 29.298 ( 0.000 -0.000 -0.438) 0.438 30.076 ( 0.000 0.000 0.214) 0.214 30.076 ( 0.000 0.000 0.214) 0.214 30.081 ( 0.000 0.000 -0.240) 0.240 30.081 ( 0.000 0.000 -0.240) 0.240 31.573 ( 0.000 0.000 0.367) 0.367 31.581 ( 0.000 -0.000 -0.349) 0.349 ======================= Grid point 183 (32/45) ======================= q-point: ( 0.11 0.00 0.40) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 4.65e-08 4.65e-08 4.65e-08 4.65e-08 2.01e-04 2.01e-04 2.01e-04 2.01e-04 2.01e-04 2.01e-04 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 203 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.929 ( 7.059 3.468 20.061) 21.548 1.100 ( 18.336 11.220 15.703) 26.621 1.362 ( -1.662 -0.578 -22.313) 22.382 1.466 ( 5.969 3.020 -20.119) 21.201 1.935 ( 6.123 3.331 28.873) 29.702 2.362 ( -3.951 -1.877 -15.623) 16.223 2.959 ( -6.136 -3.787 27.557) 28.484 3.583 ( -16.262 -7.895 -28.550) 33.792 3.707 ( 2.173 -2.189 11.314) 11.727 3.816 ( 5.890 5.818 12.296) 14.823 3.956 ( 0.163 -2.036 -11.297) 11.480 4.078 ( 2.605 2.156 -9.924) 10.484 4.257 ( -3.854 4.550 6.978) 9.179 4.300 ( 2.961 -5.741 5.428) 8.438 4.372 ( -7.263 2.502 -2.711) 8.146 4.444 ( 5.330 -2.188 -4.010) 7.020 4.551 ( 5.623 -1.839 8.803) 10.606 4.589 ( 5.152 8.805 7.390) 12.597 4.782 ( 8.999 1.820 -9.202) 12.999 4.823 ( 7.158 5.432 -3.393) 9.605 4.873 ( 3.661 6.383 -9.212) 11.790 4.935 ( 6.070 0.805 -7.505) 9.686 5.731 ( -1.611 -1.717 4.827) 5.371 5.750 ( -1.498 0.290 4.210) 4.478 5.805 ( -1.080 -1.203 -2.042) 2.604 5.830 ( -0.229 0.089 -3.184) 3.194 6.253 ( 0.799 0.455 15.658) 15.685 6.604 ( -4.043 -2.296 -16.936) 17.562 7.235 ( -17.046 -9.817 8.963) 21.616 7.382 ( -27.802 -16.040 -1.728) 32.143 8.161 ( -18.528 -10.655 2.590) 21.530 8.212 ( -19.365 -11.205 -2.353) 22.497 8.417 ( -2.513 -1.565 2.841) 4.103 8.471 ( -3.040 -1.872 -2.434) 4.321 8.851 ( 8.382 4.985 5.184) 11.045 8.963 ( 10.309 6.019 -6.008) 13.364 10.219 ( -0.605 -0.326 5.733) 5.774 10.338 ( -1.206 -0.639 -6.030) 6.182 10.440 ( 14.195 7.652 7.320) 17.710 10.516 ( -5.859 -4.115 9.868) 12.192 10.609 ( 8.063 5.279 -3.964) 10.421 10.650 ( -4.407 -2.628 -0.924) 5.214 10.723 ( 0.048 3.154 0.048) 3.154 10.757 ( 7.423 2.149 -4.039) 8.720 11.233 ( 15.166 8.340 24.525) 30.017 11.826 ( 0.740 0.269 -31.089) 31.099 12.203 ( 5.344 3.558 -0.150) 6.421 12.225 ( 4.234 2.316 -1.718) 5.122 12.423 ( 18.203 10.265 1.092) 20.926 12.512 ( 21.684 12.602 -9.261) 26.735 13.061 ( -0.509 -1.567 3.111) 3.520 13.112 ( -0.454 3.511 -1.360) 3.792 13.134 ( 5.162 0.331 1.194) 5.309 13.198 ( 10.757 6.374 -4.940) 13.445 14.308 ( 0.180 0.103 15.384) 15.385 14.574 ( 0.751 0.429 -11.496) 11.528 15.163 ( -7.008 -4.044 6.703) 10.507 15.279 ( -8.086 -4.665 -4.789) 10.492 16.014 ( -4.703 -2.717 2.758) 6.091 16.070 ( -5.102 -2.948 -2.644) 6.458 17.834 ( -1.060 -0.609 0.107) 1.228 17.838 ( -0.971 -0.563 -0.283) 1.157 21.576 ( 0.600 0.259 1.189) 1.356 21.599 ( 0.096 0.082 -0.954) 0.962 21.621 ( 2.015 1.267 0.672) 2.473 21.668 ( 7.377 4.221 -4.986) 9.854 26.401 ( -1.505 -0.958 4.322) 4.676 26.425 ( 0.405 0.305 4.602) 4.630 26.505 ( -3.353 -1.969 -6.081) 7.218 26.552 ( 0.585 0.388 -7.584) 7.616 27.584 ( -2.165 -1.274 6.565) 7.030 27.644 ( 2.945 1.706 8.064) 8.753 27.709 ( -2.158 -1.225 -5.906) 6.406 27.785 ( 4.404 2.555 -6.014) 7.880 28.271 ( 1.604 0.918 2.281) 2.936 28.310 ( 1.268 0.728 -1.546) 2.128 29.285 ( -0.364 -0.219 0.489) 0.648 29.293 ( -0.421 -0.247 -0.305) 0.576 29.835 ( -18.937 -10.977 18.235) 28.489 30.055 ( -2.622 -1.398 -5.874) 6.583 30.100 ( 1.855 1.474 0.003) 2.369 30.102 ( 1.844 0.605 -0.592) 2.029 31.455 ( -9.510 -5.488 3.391) 11.492 31.556 ( -2.192 -1.272 -7.201) 7.634 ======================= Grid point 184 (33/45) ======================= q-point: ( 0.22 0.00 0.40) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 4.65e-08 4.65e-08 4.65e-08 4.65e-08 2.01e-04 2.01e-04 2.01e-04 2.01e-04 2.01e-04 2.01e-04 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 203 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.145 ( 14.024 4.252 9.443) 17.434 1.374 ( 2.384 5.215 -11.787) 13.108 1.512 ( 14.707 8.924 6.504) 18.391 1.648 ( 14.040 6.599 -8.849) 17.859 2.119 ( 6.109 3.839 14.463) 16.163 2.278 ( -2.120 1.817 -4.693) 5.460 2.939 ( 5.373 0.795 6.561) 8.518 3.256 ( -12.738 -7.710 -19.758) 24.740 3.701 ( -0.461 -3.654 8.583) 9.340 3.866 ( -6.162 0.465 -1.591) 6.381 3.967 ( 7.146 -4.937 -0.636) 8.709 3.999 ( -8.597 -5.882 2.100) 10.626 4.191 ( -12.954 0.462 0.102) 12.963 4.254 ( -2.075 7.122 -6.716) 10.007 4.340 ( 5.324 -0.589 5.774) 7.876 4.462 ( 0.046 -0.900 -5.788) 5.858 4.679 ( 6.658 1.683 12.425) 14.196 4.852 ( 4.963 3.099 0.987) 5.934 4.894 ( 8.333 10.200 7.007) 14.919 4.923 ( 11.280 -0.537 3.392) 11.791 5.062 ( 10.599 7.105 -7.971) 15.046 5.230 ( 14.679 8.123 -17.435) 24.196 5.671 ( -2.365 -4.166 4.134) 6.328 5.694 ( -4.414 -0.224 2.232) 4.952 5.782 ( -2.845 0.239 0.215) 2.863 5.831 ( 0.684 -0.926 -4.726) 4.864 6.250 ( -1.393 -0.834 12.509) 12.614 6.486 ( -6.790 -2.937 -7.704) 10.681 6.826 ( -18.699 -10.382 4.170) 21.791 6.874 ( -15.930 -9.550 -0.791) 18.590 7.748 ( -17.918 -10.881 1.842) 21.044 7.786 ( -18.369 -10.787 -1.893) 21.386 8.341 ( -4.146 -2.493 2.187) 5.309 8.379 ( -5.118 -2.998 -1.504) 6.119 8.996 ( 4.613 2.991 6.686) 8.656 9.148 ( 6.205 3.916 -8.374) 11.134 10.162 ( -5.459 -2.537 7.287) 9.452 10.286 ( -4.677 -1.720 -5.655) 7.537 10.366 ( -0.698 -2.487 8.964) 9.329 10.492 ( -3.683 -4.568 -3.149) 6.660 10.670 ( -0.328 0.366 2.026) 2.085 10.719 ( 1.567 2.290 -2.948) 4.048 10.916 ( 17.474 11.286 5.775) 21.588 11.055 ( 14.086 10.087 -7.814) 19.005 11.586 ( 17.985 7.781 11.337) 22.639 11.878 ( 3.683 1.216 -16.691) 17.136 12.337 ( 5.631 4.024 0.989) 6.991 12.358 ( 6.947 4.984 -0.938) 8.601 12.753 ( 10.436 4.357 0.994) 11.353 12.845 ( 9.411 6.216 -8.581) 14.172 13.045 ( 0.990 -2.080 4.624) 5.166 13.136 ( 0.816 2.256 -4.378) 4.993 13.328 ( 13.079 8.126 9.073) 17.872 13.536 ( 15.343 9.447 -12.164) 21.740 14.291 ( -2.359 -1.390 15.726) 15.963 14.570 ( -2.198 -1.411 -12.480) 12.750 14.956 ( -11.067 -6.355 5.224) 13.790 15.039 ( -12.574 -7.191 -3.057) 14.804 15.891 ( -5.862 -3.414 1.400) 6.927 15.927 ( -7.236 -4.225 -1.870) 8.585 17.831 ( 0.892 0.666 -0.218) 1.134 17.834 ( 0.979 0.430 -0.429) 1.152 21.581 ( -0.367 -0.492 1.726) 1.832 21.601 ( 0.110 0.370 -0.251) 0.461 21.678 ( 2.921 1.594 3.217) 4.628 21.815 ( 4.994 3.003 -11.229) 12.651 26.361 ( -1.882 -1.599 2.446) 3.476 26.411 ( -3.750 -2.636 -3.110) 5.539 26.441 ( 0.045 0.730 2.259) 2.375 26.567 ( 0.505 0.562 -8.786) 8.819 27.537 ( -1.651 -1.069 5.339) 5.690 27.660 ( -1.880 -1.284 -6.737) 7.112 27.743 ( 5.818 3.745 10.627) 12.681 27.926 ( 8.146 4.878 -7.584) 12.152 28.311 ( 1.852 0.941 2.376) 3.156 28.339 ( 1.226 0.640 -0.401) 1.440 29.268 ( -2.750 -2.455 5.014) 6.224 29.279 ( -0.385 -0.007 0.701) 0.800 29.406 ( -16.960 -9.417 29.571) 35.366 29.917 ( -10.586 -6.036 -19.826) 23.271 30.154 ( 3.163 1.605 0.297) 3.559 30.162 ( 3.319 2.353 -0.368) 4.085 31.232 ( -9.368 -5.425 11.718) 15.953 31.489 ( -3.682 -2.189 -14.016) 14.656 ======================= Grid point 185 (34/45) ======================= q-point: ( 0.33 0.00 0.40) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 4.65e-08 4.65e-08 4.65e-08 4.65e-08 2.01e-04 2.01e-04 2.01e-04 2.01e-04 2.01e-04 2.01e-04 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 203 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.389 ( 9.490 0.022 2.165) 9.734 1.471 ( 3.878 -0.498 -4.452) 5.925 1.841 ( 16.428 14.234 8.535) 23.352 2.029 ( 17.898 10.527 -9.795) 22.959 2.116 ( -2.380 6.838 16.643) 18.149 2.392 ( 4.523 3.067 -6.655) 8.611 3.030 ( -0.623 -1.878 -3.845) 4.325 3.077 ( 2.014 -5.299 -6.679) 8.760 3.598 ( -8.024 -3.703 4.319) 9.836 3.680 ( -14.503 -7.989 -1.769) 16.652 3.813 ( -2.020 -7.981 3.850) 9.089 3.888 ( -6.795 -5.457 -4.111) 9.636 4.180 ( 4.394 8.035 4.669) 10.279 4.278 ( 1.116 1.700 -4.297) 4.754 4.446 ( 2.154 2.742 1.759) 3.906 4.496 ( 4.402 9.312 -3.388) 10.843 4.781 ( 4.658 0.532 7.133) 8.536 4.916 ( 2.216 1.778 -5.543) 6.229 5.097 ( 11.695 -0.760 5.881) 13.112 5.161 ( 10.344 2.133 3.224) 11.043 5.314 ( 9.588 7.508 2.343) 12.401 5.483 ( 5.778 6.974 -9.106) 12.844 5.585 ( -3.984 -2.735 2.801) 5.586 5.607 ( -3.831 -3.020 0.761) 4.937 5.711 ( -3.567 -1.839 0.147) 4.016 5.780 ( -5.947 -2.634 -5.728) 8.667 6.197 ( -2.971 -1.105 9.860) 10.357 6.351 ( -5.927 -0.905 -2.373) 6.448 6.547 ( -7.835 -4.670 2.167) 9.375 6.629 ( -5.682 -3.443 -3.452) 7.487 7.396 ( -12.908 -8.342 1.577) 15.450 7.433 ( -12.629 -8.343 -2.144) 15.287 8.248 ( -3.949 -2.032 1.013) 4.555 8.260 ( -5.291 -2.934 -0.034) 6.050 9.066 ( 1.716 1.235 7.686) 7.972 9.247 ( 2.710 1.888 -10.107) 10.633 10.039 ( -5.383 -2.174 5.816) 8.218 10.150 ( -7.298 -3.207 -5.254) 9.547 10.391 ( 3.285 0.447 4.037) 5.223 10.455 ( 2.018 -2.041 -2.008) 3.503 10.661 ( -0.718 0.011 3.643) 3.713 10.743 ( -0.058 1.165 -4.657) 4.801 11.278 ( 12.549 8.794 1.692) 15.417 11.323 ( 7.854 7.008 -2.873) 10.911 11.956 ( 15.751 6.560 -1.178) 17.103 11.964 ( 6.517 2.078 -1.772) 7.067 12.452 ( 4.198 2.394 3.312) 5.859 12.518 ( 6.082 5.922 -2.806) 8.940 12.909 ( 6.175 3.522 2.349) 7.487 12.996 ( 5.115 0.978 -5.344) 7.462 13.074 ( 4.957 -0.817 4.080) 6.472 13.194 ( 3.529 2.247 -6.280) 7.546 13.611 ( 9.171 8.214 8.517) 14.971 13.767 ( 3.977 4.413 -6.902) 9.107 14.178 ( -7.966 -4.898 11.639) 14.931 14.395 ( -13.722 -8.668 -10.149) 19.142 14.730 ( -8.274 -4.894 5.987) 11.325 14.830 ( -5.121 -2.739 -3.982) 7.042 15.777 ( -4.524 -2.582 0.034) 5.209 15.786 ( -4.721 -2.944 -0.798) 5.620 17.869 ( 1.984 1.447 -0.021) 2.456 17.874 ( 2.502 1.177 -0.519) 2.814 21.557 ( -1.233 -0.930 4.378) 4.643 21.612 ( 0.433 0.851 -1.130) 1.480 21.735 ( 2.364 0.676 3.377) 4.177 21.881 ( 1.027 1.027 -11.314) 11.407 26.296 ( -2.994 -2.404 3.008) 4.877 26.356 ( -0.828 -0.876 -2.013) 2.346 26.455 ( 0.528 0.948 -0.473) 1.183 26.573 ( -0.275 0.257 -9.900) 9.908 27.513 ( -0.488 -0.444 4.129) 4.182 27.628 ( -0.851 -0.649 -7.251) 7.329 27.906 ( 8.401 5.504 14.110) 17.319 28.130 ( 9.349 5.956 -7.767) 13.536 28.347 ( 1.738 0.495 2.025) 2.714 28.359 ( 0.613 0.167 0.906) 1.107 28.999 ( -13.675 -8.868 32.559) 36.411 29.273 ( -0.654 -0.761 -0.280) 1.042 29.286 ( -0.956 -0.007 1.584) 1.850 29.612 ( -15.932 -8.893 -25.845) 31.636 30.228 ( 3.493 1.834 0.796) 4.025 30.244 ( 3.323 2.598 -0.669) 4.271 31.072 ( -5.268 -3.134 17.005) 18.076 31.403 ( -3.784 -2.323 -16.111) 16.711 ======================= Grid point 186 (35/45) ======================= q-point: ( 0.44 0.00 0.40) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 4.65e-08 4.65e-08 4.65e-08 4.65e-08 2.01e-04 2.01e-04 2.01e-04 2.01e-04 2.01e-04 2.01e-04 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 203 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.425 ( -0.109 -2.927 1.052) 3.112 1.503 ( 1.216 -0.529 -5.968) 6.114 2.150 ( 3.058 4.673 16.473) 17.394 2.260 ( 9.729 10.222 5.469) 15.135 2.434 ( 6.846 2.498 -3.743) 8.192 2.442 ( 8.591 7.274 -4.149) 11.997 2.970 ( 0.062 -3.754 3.309) 5.004 3.080 ( -0.354 -0.648 -7.386) 7.422 3.303 ( -15.337 -9.493 9.077) 20.192 3.424 ( -5.453 -5.598 -3.287) 8.478 3.750 ( -0.865 -1.789 -0.273) 2.006 3.789 ( -2.538 0.161 -4.463) 5.137 4.265 ( 1.518 0.829 2.072) 2.699 4.371 ( 2.498 2.635 -8.827) 9.545 4.526 ( 3.384 5.182 10.393) 12.096 4.709 ( 8.081 7.676 -8.043) 13.745 4.838 ( 2.593 -1.378 3.301) 4.418 4.928 ( -1.306 -2.395 -5.792) 6.402 5.233 ( 4.411 -0.886 3.575) 5.746 5.290 ( 5.357 -1.442 -1.163) 5.669 5.447 ( 0.518 2.092 4.329) 4.835 5.484 ( -3.082 -0.910 3.315) 4.617 5.518 ( -3.634 -0.217 -0.427) 3.665 5.546 ( -3.619 0.821 -2.225) 4.326 5.651 ( -0.102 -1.880 1.846) 2.637 5.693 ( -0.963 0.085 -1.788) 2.033 6.161 ( -0.870 0.375 7.356) 7.416 6.295 ( -1.461 0.457 -5.186) 5.407 6.425 ( -2.872 -1.881 7.676) 8.408 6.590 ( 0.170 0.110 -7.444) 7.447 7.191 ( -4.695 -3.302 1.622) 5.965 7.234 ( -4.347 -3.311 -2.730) 6.108 8.172 ( -2.410 -1.155 1.394) 3.015 8.187 ( -1.541 -0.819 -0.230) 1.760 9.088 ( 0.349 0.279 8.000) 8.013 9.283 ( 0.655 0.484 -11.182) 11.212 9.961 ( -2.116 -0.725 3.591) 4.231 10.034 ( -3.134 -1.497 -3.624) 5.020 10.448 ( 2.018 1.016 1.603) 2.770 10.475 ( 1.299 -1.102 -0.871) 1.913 10.652 ( -0.244 -0.008 4.408) 4.415 10.745 ( -0.319 0.366 -5.239) 5.261 11.447 ( 2.265 2.187 -0.642) 3.213 11.466 ( 3.577 3.012 -2.473) 5.290 12.063 ( 3.742 1.147 9.161) 9.962 12.200 ( 5.341 2.924 -4.651) 7.662 12.514 ( 1.467 0.788 3.688) 4.047 12.667 ( 4.704 3.540 -11.202) 12.655 13.045 ( 2.547 5.428 6.835) 9.092 13.081 ( 7.137 0.208 1.726) 7.345 13.148 ( 3.604 -1.816 -0.305) 4.047 13.260 ( 1.691 -0.680 -7.739) 7.951 13.752 ( -6.213 -0.309 3.089) 6.946 13.775 ( 3.150 6.384 1.107) 7.205 13.987 ( -7.023 -5.466 5.130) 10.272 14.102 ( -7.170 -6.020 -6.088) 11.168 14.614 ( -2.384 -1.509 9.063) 9.492 14.775 ( -0.948 -0.489 -7.063) 7.143 15.705 ( -1.630 -0.936 0.666) 1.994 15.722 ( -1.333 -0.880 -0.976) 1.872 17.906 ( 0.969 0.654 0.509) 1.275 17.919 ( 1.297 0.673 -0.741) 1.639 21.534 ( -0.598 -0.410 6.442) 6.483 21.627 ( 0.355 0.600 -2.522) 2.617 21.763 ( 0.823 -0.150 2.907) 3.025 21.888 ( -0.260 0.221 -9.679) 9.685 26.245 ( -1.096 -0.905 5.279) 5.467 26.345 ( -0.074 -0.243 -1.526) 1.547 26.473 ( 0.530 0.552 -4.226) 4.295 26.565 ( -0.533 -0.088 -10.038) 10.053 27.508 ( -0.028 -0.095 3.423) 3.424 27.617 ( -0.188 -0.176 -7.391) 7.396 28.101 ( 7.436 4.991 15.821) 18.180 28.281 ( 2.735 2.141 -1.096) 3.642 28.360 ( -0.635 -0.741 5.799) 5.881 28.372 ( 0.390 -0.392 3.825) 3.864 28.797 ( -2.550 -1.765 15.141) 15.455 29.197 ( -6.490 -4.727 -12.410) 14.781 29.282 ( -0.107 0.159 1.024) 1.042 29.346 ( -5.048 -2.142 -12.131) 13.313 30.288 ( 1.688 0.869 0.893) 2.099 30.305 ( 1.446 1.229 -0.716) 2.028 30.993 ( -1.854 -1.143 17.831) 17.963 31.337 ( -1.697 -1.066 -16.488) 16.609 ======================= Grid point 192 (36/45) ======================= q-point: ( 0.11 0.11 0.40) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 4.65e-08 4.65e-08 4.65e-08 4.65e-08 2.01e-04 2.01e-04 2.01e-04 2.01e-04 2.01e-04 2.01e-04 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 203 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.996 ( 0.801 5.041 9.990) 11.219 1.252 ( -1.368 -5.671 -13.579) 14.779 1.470 ( 13.313 22.171 7.195) 26.843 1.656 ( 6.915 13.345 -10.531) 18.352 2.081 ( 6.032 12.038 18.721) 23.061 2.325 ( 1.714 -2.452 -8.421) 8.937 2.893 ( -1.937 0.024 13.233) 13.374 3.320 ( -8.670 -15.732 -23.048) 29.222 3.721 ( -4.426 -0.203 7.065) 8.340 3.846 ( 1.024 -4.543 4.096) 6.202 3.965 ( -2.942 4.053 -2.630) 5.656 4.088 ( -5.212 -1.799 -1.780) 5.794 4.159 ( 5.370 -5.942 2.127) 8.287 4.259 ( 0.532 -8.458 -4.249) 9.480 4.407 ( 2.777 2.180 0.105) 3.533 4.466 ( -3.141 3.366 -3.721) 5.920 4.669 ( 1.134 14.209 13.373) 19.545 4.720 ( 9.601 3.773 11.332) 15.325 4.871 ( 0.952 3.333 -2.990) 4.577 4.904 ( 1.946 8.423 1.826) 8.836 4.969 ( 7.873 8.043 -8.982) 14.400 5.150 ( 7.873 15.513 -17.449) 24.639 5.683 ( -2.892 -3.043 4.762) 6.348 5.750 ( 2.139 -1.607 3.726) 4.587 5.753 ( -3.006 -2.999 -1.546) 4.519 5.837 ( -0.424 0.278 -4.484) 4.512 6.257 ( -0.350 -0.540 13.244) 13.260 6.520 ( -3.168 -6.399 -9.818) 12.140 6.950 ( -9.373 -17.840 1.577) 20.214 6.969 ( -13.189 -21.441 3.430) 25.405 7.873 ( -10.598 -17.682 2.020) 20.714 7.914 ( -10.123 -17.461 -1.955) 20.278 8.337 ( -3.521 -5.851 2.936) 7.433 8.394 ( -3.513 -5.941 -2.652) 7.394 8.967 ( 3.607 5.731 6.994) 9.735 9.120 ( 5.124 8.407 -8.284) 12.866 10.169 ( -3.086 -5.917 6.474) 9.298 10.260 ( -2.939 -5.173 -1.245) 6.079 10.444 ( -2.288 -1.749 6.034) 6.686 10.558 ( -4.923 -3.103 -3.349) 6.714 10.663 ( 2.341 1.488 1.188) 3.018 10.684 ( 3.142 2.724 -0.777) 4.230 10.814 ( 10.120 15.172 5.839) 19.149 10.961 ( 10.320 15.722 -8.593) 20.676 11.487 ( 7.679 16.768 15.178) 23.885 11.865 ( 1.467 3.708 -21.073) 21.447 12.311 ( 5.473 7.143 -0.148) 9.000 12.317 ( 3.885 6.698 -0.689) 7.774 12.674 ( 5.719 12.293 1.821) 13.680 12.777 ( 7.059 10.937 -8.918) 15.779 13.061 ( -2.270 1.647 3.382) 4.394 13.119 ( 3.163 0.274 -2.370) 3.962 13.256 ( 6.108 10.598 6.582) 13.890 13.436 ( 9.868 16.457 -11.747) 22.499 14.301 ( -0.823 -1.401 15.868) 15.951 14.578 ( -0.457 -0.668 -12.175) 12.202 15.020 ( -6.065 -10.543 5.587) 13.385 15.112 ( -7.050 -12.277 -3.628) 14.614 15.926 ( -3.433 -5.913 1.887) 7.093 15.969 ( -4.123 -7.094 -2.152) 8.482 17.827 ( 0.206 0.266 -0.078) 0.345 17.831 ( 0.185 0.394 -0.473) 0.642 21.592 ( 0.213 1.018 0.865) 1.352 21.603 ( 0.422 0.156 -0.036) 0.452 21.653 ( 1.221 2.086 3.059) 3.899 21.779 ( 3.461 5.895 -10.384) 12.432 26.373 ( -1.359 -1.703 3.064) 3.760 26.431 ( -0.888 -0.790 1.201) 1.689 26.443 ( -1.285 -3.262 -2.247) 4.164 26.562 ( 0.525 0.556 -8.494) 8.528 27.549 ( -1.195 -1.911 5.646) 6.080 27.670 ( -1.334 -1.884 -5.563) 6.024 27.710 ( 3.058 4.649 8.897) 10.494 27.880 ( 4.298 7.255 -7.215) 11.098 28.300 ( 0.989 1.844 2.425) 3.203 28.332 ( 0.745 1.363 -0.735) 1.719 29.277 ( -0.835 -0.901 1.406) 1.867 29.284 ( -0.312 -0.647 0.620) 0.949 29.513 ( -11.215 -19.532 30.687) 38.065 29.969 ( -4.814 -8.477 -16.420) 19.096 30.125 ( 1.765 2.975 1.957) 3.974 30.166 ( 2.542 4.274 -2.056) 5.381 31.288 ( -6.056 -10.481 9.291) 15.259 31.506 ( -2.287 -3.888 -12.626) 13.407 ======================= Grid point 193 (37/45) ======================= q-point: ( 0.22 0.11 0.40) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 4.65e-08 4.65e-08 4.65e-08 4.65e-08 2.01e-04 2.01e-04 2.01e-04 2.01e-04 2.01e-04 2.01e-04 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 203 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.101 ( 12.011 -4.276 3.552) 13.235 1.269 ( 9.338 -4.540 -10.907) 15.059 1.860 ( 8.380 18.699 9.886) 22.751 1.941 ( 10.967 18.355 0.616) 21.390 2.305 ( 2.160 13.525 5.826) 14.884 2.350 ( 1.099 3.450 1.140) 3.796 2.939 ( 5.948 0.234 -5.567) 8.150 3.045 ( -7.556 -10.450 -12.482) 17.947 3.600 ( -4.094 -9.053 4.491) 10.904 3.731 ( -3.952 -13.169 -6.371) 15.153 3.843 ( -9.008 -5.109 5.033) 11.514 3.935 ( -8.562 -4.952 -2.463) 10.193 4.241 ( 3.241 -0.260 3.500) 4.777 4.256 ( 3.403 6.389 0.307) 7.246 4.465 ( 1.264 6.929 0.848) 7.094 4.523 ( 4.297 4.160 -4.010) 7.200 4.799 ( -1.111 10.381 9.898) 14.386 4.900 ( 9.115 2.389 6.334) 11.354 4.947 ( 3.058 4.569 -4.146) 6.886 5.032 ( 4.948 4.795 -2.124) 7.210 5.222 ( 11.081 10.249 3.674) 15.535 5.412 ( 9.107 7.933 -11.064) 16.379 5.596 ( -3.634 -3.373 3.723) 6.200 5.660 ( -3.874 -3.454 -0.419) 5.207 5.746 ( -2.085 -4.257 1.231) 4.897 5.803 ( -1.802 -2.546 -5.697) 6.495 6.220 ( -2.114 -2.674 10.990) 11.507 6.410 ( -3.194 -4.972 -5.675) 8.193 6.639 ( -9.502 -7.384 3.338) 12.488 6.675 ( -6.398 -9.795 -1.290) 11.770 7.534 ( -13.016 -10.309 2.841) 16.845 7.594 ( -12.962 -8.239 -3.027) 15.654 8.215 ( -1.925 -9.698 2.625) 10.230 8.266 ( -3.027 -8.715 -2.336) 9.517 9.053 ( 1.972 2.614 9.064) 9.637 9.254 ( 2.490 6.014 -10.750) 12.567 10.044 ( -2.699 -8.148 6.446) 10.734 10.158 ( -2.384 -8.273 -4.741) 9.829 10.408 ( -1.897 2.685 3.609) 4.882 10.475 ( -3.678 1.577 -2.540) 4.739 10.677 ( -0.301 1.026 2.524) 2.741 10.734 ( 2.146 -0.029 -3.446) 4.060 11.189 ( 13.093 16.022 4.581) 21.192 11.299 ( 10.166 14.588 -6.346) 18.879 11.777 ( 11.799 11.899 6.147) 17.849 11.927 ( 1.831 3.561 -8.258) 9.178 12.449 ( 3.221 7.226 2.510) 8.300 12.493 ( 6.436 8.567 -1.649) 10.842 12.823 ( 5.356 3.241 1.513) 6.440 12.926 ( 4.311 2.625 -7.543) 9.076 13.059 ( -0.558 3.588 4.852) 6.061 13.175 ( 2.305 2.440 -5.864) 6.757 13.518 ( 10.816 9.467 9.794) 17.394 13.711 ( 7.930 6.991 -9.575) 14.263 14.226 ( -4.814 -6.147 14.097) 16.114 14.483 ( -7.997 -9.374 -11.785) 17.050 14.799 ( -7.797 -9.298 5.130) 13.174 14.881 ( -6.270 -7.580 -2.907) 10.258 15.814 ( -3.741 -4.208 0.208) 5.635 15.828 ( -4.838 -5.518 -0.971) 7.402 17.851 ( 1.565 1.518 0.139) 2.185 17.860 ( 1.586 2.336 -0.761) 2.924 21.583 ( -1.672 0.348 3.009) 3.460 21.621 ( 0.335 1.404 -1.027) 1.771 21.698 ( 2.353 0.840 4.536) 5.179 21.864 ( 2.206 1.692 -12.097) 12.413 26.323 ( -3.000 -2.117 2.498) 4.441 26.356 ( -1.476 -2.892 -1.369) 3.524 26.453 ( 0.819 0.579 0.073) 1.006 26.574 ( 0.379 0.056 -9.778) 9.786 27.520 ( -0.775 -0.606 4.391) 4.500 27.635 ( -0.959 -1.124 -6.942) 7.098 27.840 ( 6.168 6.229 12.909) 15.605 28.057 ( 7.616 8.592 -8.514) 14.294 28.331 ( 0.963 1.108 2.480) 2.882 28.354 ( 0.500 0.770 0.290) 0.962 29.102 ( -11.602 -13.333 32.283) 36.804 29.278 ( -0.387 -0.122 -0.055) 0.409 29.301 ( -1.351 -1.788 3.709) 4.334 29.727 ( -11.055 -13.561 -25.045) 30.551 30.203 ( 2.996 4.435 3.021) 6.146 30.263 ( 2.398 7.113 -2.906) 8.049 31.105 ( -5.173 -7.378 15.463) 17.897 31.412 ( -3.097 -5.964 -15.233) 16.649 ======================= Grid point 194 (38/45) ======================= q-point: ( 0.33 0.11 0.40) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 4.65e-08 4.65e-08 4.65e-08 4.65e-08 2.01e-04 2.01e-04 2.01e-04 2.01e-04 2.01e-04 2.01e-04 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 203 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.265 ( 12.789 -7.144 3.556) 15.075 1.401 ( 7.480 -0.852 -7.275) 10.469 2.143 ( 6.328 12.143 13.316) 19.100 2.309 ( 11.484 14.834 -1.578) 18.826 2.346 ( -2.112 10.281 7.362) 12.820 2.441 ( 1.163 2.238 -2.712) 3.704 2.875 ( 1.582 -8.821 4.940) 10.234 3.064 ( 2.823 3.484 -12.776) 13.540 3.398 ( -9.967 -14.665 1.842) 17.826 3.453 ( -8.750 -12.714 -2.576) 15.648 3.714 ( 0.283 -4.636 3.031) 5.546 3.803 ( -2.108 -5.282 -6.795) 8.861 4.273 ( -0.251 2.862 5.039) 5.801 4.391 ( 1.538 8.945 -6.073) 10.920 4.575 ( 1.687 9.523 5.276) 11.017 4.683 ( 7.854 8.211 -5.086) 12.449 4.835 ( -1.901 4.467 5.422) 7.278 4.964 ( -3.105 2.835 -6.431) 7.684 5.109 ( 9.863 3.522 4.311) 11.325 5.168 ( 7.252 1.006 -1.686) 7.513 5.441 ( 4.027 3.869 8.460) 10.137 5.505 ( -1.713 -4.256 2.444) 5.199 5.531 ( -1.012 -3.533 -0.189) 3.680 5.610 ( -0.742 2.568 -2.682) 3.786 5.633 ( -1.626 -4.411 -1.309) 4.880 5.719 ( -3.823 -3.504 -4.991) 7.197 6.155 ( -1.271 -4.208 8.610) 9.667 6.309 ( -3.089 -5.815 -6.135) 8.999 6.487 ( -5.011 0.096 6.159) 7.940 6.592 ( 0.186 0.159 -3.704) 3.712 7.286 ( -9.352 -1.603 3.520) 10.120 7.364 ( -10.102 1.162 -4.079) 10.957 8.102 ( 0.997 -11.543 2.487) 11.850 8.149 ( 0.063 -9.578 -2.071) 9.800 9.087 ( 0.354 1.017 10.192) 10.248 9.318 ( -0.556 4.653 -12.570) 13.415 9.938 ( -0.858 -7.544 5.172) 9.187 10.043 ( -2.236 -6.120 -5.228) 8.354 10.431 ( 1.321 1.957 1.468) 2.781 10.461 ( -0.103 1.244 -1.392) 1.870 10.681 ( -1.167 2.626 3.579) 4.590 10.757 ( 0.118 0.823 -4.387) 4.465 11.479 ( 4.686 11.576 1.108) 12.537 11.513 ( 0.265 12.558 -2.462) 12.800 12.001 ( 3.952 2.017 4.851) 6.574 12.092 ( 13.046 6.676 -4.390) 15.298 12.542 ( -0.222 6.840 4.564) 8.226 12.658 ( 3.645 8.012 -6.571) 10.984 12.951 ( 8.037 1.213 2.134) 8.404 13.019 ( 5.580 2.435 -3.055) 6.812 13.100 ( 0.589 3.495 5.409) 6.467 13.238 ( 1.768 2.365 -6.934) 7.537 13.730 ( 7.817 2.830 6.189) 10.364 13.817 ( 0.331 0.633 -2.051) 2.172 14.026 ( -7.830 -10.921 5.714) 14.603 14.153 ( -12.916 -16.487 -6.611) 21.963 14.634 ( -3.650 -4.742 8.334) 10.260 14.784 ( -1.562 -2.059 -6.638) 7.124 15.726 ( -2.639 -2.364 0.314) 3.557 15.736 ( -2.005 -1.994 -0.703) 2.914 17.893 ( 1.473 1.256 0.860) 2.119 17.913 ( 1.479 2.517 -1.138) 3.134 21.556 ( -1.754 0.560 5.421) 5.725 21.636 ( -0.080 1.105 -2.375) 2.621 21.740 ( 1.879 0.454 4.078) 4.513 21.888 ( 0.327 -0.290 -10.568) 10.577 26.258 ( -2.010 -1.457 4.515) 5.152 26.330 ( 0.398 -1.803 -0.204) 1.858 26.472 ( 0.583 0.858 -3.788) 3.928 26.571 ( -0.400 -0.548 -10.516) 10.538 27.511 ( -0.222 0.212 3.412) 3.426 27.618 ( -0.300 -0.307 -7.281) 7.293 28.022 ( 8.100 6.345 16.273) 19.252 28.256 ( 5.454 6.449 -5.092) 9.863 28.353 ( 1.069 0.157 3.174) 3.353 28.362 ( -0.007 0.265 1.699) 1.719 28.833 ( -6.683 -7.169 24.211) 26.120 29.244 ( -3.804 -2.634 -5.087) 6.877 29.285 ( -0.194 -0.283 1.258) 1.304 29.411 ( -9.414 -11.005 -20.403) 25.021 30.292 ( 1.400 5.696 3.691) 6.930 30.364 ( -0.204 9.204 -3.389) 9.811 30.982 ( -1.845 -6.403 16.966) 18.228 31.309 ( -0.881 -7.696 -15.651) 17.463 ======================= Grid point 195 (39/45) ======================= q-point: ( 0.44 0.11 0.40) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 4.65e-08 4.65e-08 4.65e-08 4.65e-08 2.01e-04 2.01e-04 2.01e-04 2.01e-04 2.01e-04 2.01e-04 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 203 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.369 ( 7.362 -5.714 2.919) 9.766 1.470 ( 0.592 0.681 -5.448) 5.523 2.189 ( -4.649 0.296 13.941) 14.699 2.354 ( -5.178 -1.497 -0.051) 5.390 2.436 ( 0.103 -0.080 5.337) 5.338 2.583 ( -1.744 2.675 -7.104) 7.788 2.922 ( 4.126 -0.798 7.633) 8.713 3.080 ( -1.066 0.452 -7.645) 7.732 3.137 ( 4.470 -3.534 12.554) 13.787 3.369 ( 5.254 0.361 -8.935) 10.371 3.708 ( 3.109 -4.812 -1.706) 5.978 3.737 ( 0.489 -6.101 -5.148) 7.998 4.297 ( -1.385 4.878 4.115) 6.530 4.432 ( -3.545 4.288 -9.352) 10.881 4.606 ( -7.068 1.907 9.607) 12.079 4.794 ( -5.996 -0.904 -8.647) 10.562 4.915 ( 1.785 8.827 0.513) 9.020 4.949 ( 1.569 4.964 -3.097) 6.058 5.251 ( 1.614 1.335 0.242) 2.109 5.261 ( 7.226 -1.511 -0.624) 7.408 5.437 ( -0.721 -1.752 3.807) 4.252 5.462 ( -0.473 -1.251 2.967) 3.255 5.466 ( -0.188 -2.987 3.386) 4.519 5.555 ( -4.760 -0.003 -2.204) 5.245 5.643 ( 2.938 0.155 2.457) 3.833 5.681 ( -0.857 -1.512 -1.802) 2.504 6.112 ( 1.679 -4.784 6.328) 8.108 6.232 ( 2.291 -6.166 -5.609) 8.645 6.455 ( -2.633 4.326 8.080) 9.535 6.605 ( -0.757 1.360 -6.597) 6.779 7.211 ( -2.339 5.896 3.829) 7.409 7.294 ( -3.710 7.900 -4.313) 9.735 8.049 ( 5.631 -10.255 2.783) 12.026 8.100 ( 4.622 -8.443 -2.269) 9.890 9.093 ( -0.328 0.429 10.487) 10.501 9.333 ( -2.271 3.752 -13.131) 13.845 9.886 ( 2.759 -5.766 5.043) 8.142 9.990 ( 1.196 -2.723 -5.220) 6.007 10.457 ( 0.359 -0.326 1.200) 1.294 10.486 ( 1.510 0.938 -1.393) 2.258 10.686 ( -1.939 3.501 3.214) 5.133 10.754 ( -1.225 0.819 -4.062) 4.321 11.547 ( -5.737 7.410 -0.140) 9.372 11.571 ( -5.763 8.183 -2.316) 10.273 12.062 ( 1.821 -1.407 11.215) 11.449 12.240 ( -0.040 0.792 -6.549) 6.596 12.572 ( -2.881 4.825 4.314) 7.085 12.731 ( -2.829 3.112 -11.679) 12.413 13.031 ( -0.873 -2.790 6.807) 7.408 13.127 ( 1.616 -0.524 -2.625) 3.127 13.188 ( 3.602 6.320 2.117) 7.577 13.278 ( 2.604 3.366 -6.295) 7.599 13.701 ( -4.557 -4.968 5.130) 8.471 13.772 ( -7.314 -9.828 -1.509) 12.344 13.881 ( 8.110 -1.822 5.777) 10.122 13.997 ( 6.883 -4.435 -5.492) 9.859 14.585 ( 1.022 -1.459 9.801) 9.961 14.763 ( 0.403 -0.790 -7.930) 7.979 15.694 ( 0.103 -0.194 0.839) 0.867 15.712 ( 0.234 -0.163 -0.834) 0.882 17.912 ( -0.151 0.153 1.336) 1.354 17.940 ( -0.669 1.228 -1.440) 2.007 21.544 ( -0.652 1.383 6.385) 6.565 21.634 ( -0.642 -0.144 -1.997) 2.102 21.768 ( 0.602 0.867 2.072) 2.326 21.881 ( -0.091 -0.926 -8.981) 9.029 26.238 ( 0.289 0.147 5.792) 5.801 26.326 ( 1.131 -1.695 0.655) 2.140 26.482 ( -0.493 0.465 -6.475) 6.511 26.559 ( -0.016 -0.482 -10.432) 10.443 27.512 ( -0.150 0.439 3.043) 3.079 27.616 ( 0.047 0.061 -7.315) 7.316 28.152 ( -1.144 -0.213 16.259) 16.300 28.306 ( -1.018 0.406 4.102) 4.246 28.350 ( 0.763 0.572 9.365) 9.414 28.375 ( 0.289 0.648 2.492) 2.591 28.783 ( 0.303 -0.218 5.631) 5.643 29.130 ( 2.325 -1.607 -19.046) 19.254 29.279 ( -0.058 -0.409 0.810) 0.909 29.305 ( 0.212 -2.051 -3.984) 4.486 30.334 ( -2.797 4.603 3.778) 6.579 30.408 ( -5.109 8.367 -3.513) 10.414 30.934 ( 2.928 -4.873 16.944) 17.872 31.262 ( 3.994 -6.678 -15.636) 17.465 ======================= Grid point 197 (40/45) ======================= q-point: (-0.44 0.11 0.40) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 4.65e-08 4.65e-08 4.65e-08 4.65e-08 2.01e-04 2.01e-04 2.01e-04 2.01e-04 2.01e-04 2.01e-04 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 203 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.345 ( 0.093 -16.400 1.467) 16.466 1.433 ( -2.264 -5.023 -6.184) 8.282 2.110 ( -10.808 2.114 16.081) 19.490 2.150 ( -12.066 2.633 10.080) 15.941 2.326 ( -19.291 -1.806 -5.899) 20.253 2.411 ( -1.126 -1.154 -5.845) 6.064 2.981 ( 5.497 -3.718 1.658) 6.840 3.110 ( 1.272 1.670 -10.429) 10.639 3.402 ( 14.967 1.277 7.915) 16.979 3.538 ( 10.376 4.038 -5.021) 12.214 3.717 ( 8.073 -6.015 0.788) 10.098 3.767 ( 8.643 -1.191 -3.136) 9.271 4.299 ( -6.562 6.442 4.003) 10.029 4.395 ( -7.663 6.337 -6.506) 11.883 4.445 ( -6.757 -3.615 6.093) 9.790 4.581 ( -11.223 -5.582 -6.946) 14.331 4.901 ( -7.413 3.707 4.249) 9.314 4.987 ( -5.079 2.834 -3.898) 7.002 5.244 ( -3.061 -5.902 6.911) 9.590 5.295 ( -9.082 2.692 5.384) 10.896 5.385 ( -3.719 -8.581 -1.449) 9.464 5.423 ( 3.631 -0.877 -0.167) 3.739 5.514 ( 5.000 1.955 -0.674) 5.411 5.565 ( 4.732 1.072 -2.084) 5.280 5.663 ( 2.950 -1.645 0.809) 3.473 5.711 ( 3.402 2.238 -3.959) 5.679 6.137 ( 4.622 -0.793 7.570) 8.905 6.273 ( 5.481 -0.641 -5.334) 7.675 6.483 ( 2.701 3.667 6.047) 7.570 6.596 ( -0.032 0.381 -4.496) 4.512 7.309 ( 5.886 7.915 3.536) 10.478 7.382 ( 4.188 9.399 -3.702) 10.935 8.096 ( 9.581 -6.785 2.510) 12.006 8.144 ( 8.373 -5.125 -2.098) 10.038 9.085 ( -1.180 0.156 10.203) 10.273 9.315 ( -3.926 2.743 -12.447) 13.337 9.924 ( 6.741 -3.145 5.250) 9.105 10.032 ( 6.058 -1.283 -5.453) 8.251 10.444 ( -1.493 0.192 3.292) 3.620 10.510 ( 0.087 1.172 -3.005) 3.227 10.680 ( -2.357 2.787 2.646) 4.508 10.737 ( -1.115 -0.452 -3.250) 3.465 11.447 ( -12.189 1.269 0.594) 12.269 11.477 ( -12.293 4.482 -2.223) 13.272 12.025 ( -3.117 -2.756 5.684) 7.045 12.125 ( -10.770 -5.358 -4.328) 12.784 12.540 ( -5.398 2.749 2.487) 6.548 12.624 ( -9.984 0.169 -5.664) 11.480 12.944 ( -3.737 -4.189 5.317) 7.733 13.057 ( -4.312 -3.011 -4.797) 7.118 13.200 ( -6.807 1.992 1.197) 7.193 13.264 ( -6.309 -0.746 -4.071) 7.545 13.632 ( -1.543 -6.298 6.198) 8.970 13.734 ( 4.683 -0.834 -4.024) 6.231 14.047 ( 11.452 1.369 7.860) 13.957 14.190 ( 17.101 2.727 -6.470) 18.486 14.637 ( 5.896 0.823 7.959) 9.939 14.782 ( 2.419 0.264 -6.443) 6.887 15.726 ( 3.308 1.059 0.507) 3.510 15.740 ( 2.837 0.834 -0.878) 3.085 17.891 ( -1.904 -0.632 1.002) 2.243 17.915 ( -2.850 -0.048 -1.286) 3.127 21.561 ( 0.436 2.268 5.236) 5.723 21.618 ( -0.778 -0.352 -0.446) 0.964 21.761 ( -1.759 -0.713 1.627) 2.500 21.877 ( 0.308 -0.648 -9.844) 9.870 26.269 ( 2.496 1.426 4.204) 5.093 26.333 ( 1.566 -1.485 0.885) 2.333 26.465 ( -1.372 -0.124 -4.491) 4.698 26.564 ( 0.584 -0.049 -10.603) 10.619 27.513 ( -0.027 0.354 3.396) 3.414 27.620 ( 0.472 0.147 -7.216) 7.233 28.007 ( -9.260 -3.878 16.212) 19.069 28.240 ( -7.769 -1.731 -4.743) 9.265 28.366 ( -0.198 0.058 2.280) 2.289 28.371 ( -1.657 -0.666 1.503) 2.334 28.845 ( 10.057 2.478 25.425) 27.454 29.268 ( 1.713 1.818 -0.830) 2.632 29.278 ( 0.180 0.111 0.487) 0.531 29.391 ( 16.481 2.612 -24.228) 29.418 30.289 ( -5.592 1.462 3.433) 6.723 30.358 ( -7.948 4.751 -3.362) 9.851 30.984 ( 6.440 -1.562 17.058) 18.300 31.312 ( 7.090 -3.003 -15.645) 17.437 ======================= Grid point 198 (41/45) ======================= q-point: (-0.33 0.11 0.40) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 4.65e-08 4.65e-08 4.65e-08 4.65e-08 2.01e-04 2.01e-04 2.01e-04 2.01e-04 2.01e-04 2.01e-04 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 203 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.141 ( -2.644 -15.869 3.092) 16.382 1.281 ( -3.295 -11.582 -9.365) 15.254 1.839 ( -21.115 5.615 7.881) 23.227 1.938 ( -18.804 -1.868 2.103) 19.013 2.207 ( -3.175 11.985 5.644) 13.623 2.352 ( -8.197 -0.404 -2.200) 8.496 2.978 ( -2.100 -5.718 -3.549) 7.050 3.106 ( 5.796 -3.252 -12.891) 14.503 3.609 ( 12.239 -0.915 5.685) 13.526 3.713 ( 10.355 -1.430 -3.114) 10.907 3.928 ( 15.238 -1.942 2.523) 15.567 3.945 ( 9.028 3.955 2.191) 10.097 4.181 ( -10.082 5.705 0.215) 11.586 4.235 ( -9.354 -2.171 -3.997) 10.401 4.427 ( -1.842 2.823 0.080) 3.372 4.464 ( -1.001 3.738 -1.377) 4.107 4.802 ( -7.329 2.343 6.039) 9.781 4.909 ( -4.661 1.287 -3.807) 6.154 4.992 ( -13.372 -11.211 11.193) 20.731 5.126 ( -12.214 -3.334 9.450) 15.798 5.186 ( -11.235 -3.932 -6.863) 13.740 5.388 ( -8.561 -1.755 -12.627) 15.356 5.608 ( 5.392 0.524 3.452) 6.424 5.670 ( 4.914 1.650 -1.247) 5.331 5.714 ( 2.775 0.541 3.000) 4.123 5.810 ( 4.666 0.309 -6.391) 7.919 6.217 ( 3.868 0.784 9.735) 10.504 6.381 ( 6.996 2.230 -3.758) 8.249 6.636 ( 11.279 3.995 1.964) 12.125 6.681 ( 11.369 0.903 -1.100) 11.458 7.546 ( 14.884 5.432 2.768) 16.085 7.602 ( 13.029 6.465 -2.705) 14.794 8.213 ( 9.633 -3.072 2.601) 10.440 8.263 ( 9.318 -1.638 -2.344) 9.747 9.050 ( -3.304 -0.191 9.058) 9.643 9.249 ( -6.465 1.119 -10.652) 12.511 10.034 ( 8.634 -1.031 6.323) 10.751 10.148 ( 8.581 -1.272 -4.875) 9.951 10.426 ( -1.304 1.760 4.879) 5.348 10.520 ( 0.014 1.639 -3.924) 4.252 10.670 ( -1.167 1.477 1.975) 2.728 10.711 ( -0.842 -1.370 -2.125) 2.665 11.170 ( -19.895 -2.161 3.751) 20.360 11.259 ( -16.865 0.423 -4.987) 17.592 11.823 ( -16.755 -6.517 4.203) 18.463 11.944 ( -4.495 -0.963 -7.268) 8.600 12.446 ( -7.743 0.694 1.290) 7.880 12.462 ( -9.948 0.687 -0.173) 9.973 12.841 ( -5.028 -3.393 2.160) 6.438 12.938 ( -6.506 -3.624 -7.447) 10.532 13.108 ( -3.794 -0.123 1.146) 3.965 13.156 ( -4.513 -0.438 -3.205) 5.553 13.490 ( -11.462 -2.777 10.063) 15.503 13.691 ( -8.554 -2.058 -10.076) 13.377 14.228 ( 7.473 0.950 14.402) 16.253 14.489 ( 11.618 1.802 -11.929) 16.749 14.800 ( 11.779 2.056 5.057) 12.982 14.878 ( 9.837 1.808 -2.752) 10.374 15.814 ( 5.593 1.130 0.291) 5.713 15.830 ( 7.028 1.300 -1.041) 7.223 17.849 ( -2.095 -0.449 0.286) 2.162 17.862 ( -2.802 -0.328 -0.911) 2.965 21.592 ( 0.447 1.977 2.555) 3.261 21.605 ( -0.728 0.187 0.480) 0.892 21.707 ( -2.712 -1.944 3.201) 4.624 21.859 ( -2.264 -0.776 -11.799) 12.040 26.337 ( 2.854 1.357 1.898) 3.687 26.356 ( 3.617 -0.838 -0.322) 3.726 26.445 ( -0.939 0.107 -0.290) 0.989 26.569 ( -0.108 0.014 -9.867) 9.867 27.522 ( 0.866 0.244 4.380) 4.471 27.637 ( 1.452 0.141 -6.963) 7.114 27.833 ( -8.220 -1.772 12.991) 15.475 28.052 ( -10.900 -1.938 -8.554) 13.991 28.335 ( -1.777 -0.594 2.266) 2.940 28.355 ( -1.010 -0.173 0.394) 1.098 29.117 ( 17.668 2.564 34.210) 38.588 29.278 ( -0.020 0.229 0.524) 0.573 29.293 ( 1.749 0.623 1.596) 2.449 29.725 ( 17.496 2.949 -25.164) 30.790 30.201 ( -5.226 -0.305 2.818) 5.945 30.260 ( -7.228 1.771 -2.958) 8.008 31.106 ( 8.906 0.730 15.539) 17.926 31.414 ( 6.633 -0.399 -15.238) 16.624 ======================= Grid point 203 (42/45) ======================= q-point: ( 0.22 0.22 0.40) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 4.65e-08 4.65e-08 4.65e-08 4.65e-08 2.01e-04 2.01e-04 2.01e-04 2.01e-04 2.01e-04 2.01e-04 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 203 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.106 ( -0.259 5.220 7.027) 8.758 1.323 ( 3.051 8.620 -12.250) 15.287 2.154 ( 6.998 11.688 14.212) 19.686 2.256 ( 13.077 12.649 6.588) 19.349 2.368 ( 4.919 1.967 1.705) 5.565 2.436 ( 2.615 -2.350 -1.147) 3.698 2.865 ( -8.142 -2.399 1.976) 8.715 3.092 ( 0.814 7.723 -17.897) 19.509 3.394 ( -6.211 -10.269 4.142) 12.696 3.504 ( -10.106 -8.686 -5.804) 14.536 3.681 ( -5.438 -11.115 4.179) 13.060 3.769 ( -4.229 -11.670 -4.728) 13.283 4.333 ( 0.153 8.576 7.346) 11.293 4.458 ( 6.022 13.824 -3.729) 15.533 4.545 ( 9.365 1.307 -1.890) 9.643 4.553 ( 8.939 0.760 -3.517) 9.636 4.938 ( 0.728 5.024 4.192) 6.584 5.017 ( 3.082 5.413 -0.793) 6.279 5.080 ( -0.196 10.954 4.975) 12.032 5.181 ( -5.811 8.485 -2.324) 10.543 5.377 ( 8.053 4.724 7.596) 12.036 5.455 ( 2.533 -1.225 2.464) 3.741 5.546 ( -5.263 -6.665 -1.838) 8.689 5.587 ( 2.597 -1.845 -7.981) 8.593 5.642 ( -3.016 -3.576 4.458) 6.461 5.733 ( -2.335 -4.428 -5.341) 7.320 6.139 ( -2.568 -5.670 7.788) 9.970 6.285 ( -3.086 -8.669 -6.302) 11.153 6.541 ( -0.357 -2.382 3.958) 4.633 6.588 ( -0.571 0.564 -0.550) 0.973 7.395 ( -3.751 -3.983 4.625) 7.164 7.488 ( -2.684 -3.014 -4.421) 5.986 8.010 ( -5.894 -10.907 3.123) 12.784 8.075 ( -5.515 -10.383 -3.258) 12.199 9.090 ( 0.838 1.198 11.916) 12.005 9.349 ( 2.311 3.654 -13.656) 14.324 9.893 ( -3.388 -7.080 6.094) 9.937 10.019 ( -2.696 -5.674 -6.339) 8.924 10.439 ( -0.311 0.805 2.459) 2.606 10.495 ( -2.475 0.045 -2.901) 3.814 10.719 ( 0.535 3.055 0.844) 3.214 10.741 ( 2.865 0.888 -1.491) 3.350 11.481 ( 9.631 13.723 3.827) 17.197 11.574 ( 10.605 13.232 -5.399) 17.797 11.979 ( 1.795 4.213 2.860) 5.399 12.024 ( 2.472 10.569 -1.399) 10.944 12.586 ( 4.838 6.392 3.131) 8.606 12.660 ( 6.493 8.337 -3.983) 11.293 12.890 ( 1.516 4.305 2.919) 5.418 12.991 ( 0.573 4.704 -5.901) 7.568 13.165 ( -1.006 7.263 2.856) 7.869 13.246 ( 1.866 5.213 -4.619) 7.210 13.617 ( 5.257 -0.028 8.285) 9.812 13.764 ( 3.187 -1.926 -6.276) 7.297 14.050 ( -7.666 -11.564 8.567) 16.306 14.201 ( -12.136 -18.161 -6.623) 22.825 14.643 ( -3.874 -6.388 7.742) 10.758 14.786 ( -1.544 -2.921 -6.422) 7.222 15.738 ( -2.003 -3.574 0.248) 4.104 15.746 ( -1.847 -2.785 -0.605) 3.396 17.886 ( 1.186 1.918 1.242) 2.575 17.914 ( 1.663 2.960 -1.523) 3.721 21.587 ( -0.905 0.025 4.018) 4.118 21.626 ( 1.473 -0.728 0.562) 1.737 21.736 ( 0.290 3.103 2.240) 3.838 21.876 ( 0.468 -0.327 -10.568) 10.583 26.283 ( -2.353 -2.149 2.921) 4.323 26.309 ( -0.686 -1.803 3.074) 3.629 26.468 ( 1.000 1.119 -4.656) 4.892 26.567 ( -0.036 -0.741 -10.976) 11.001 27.516 ( -0.077 0.135 3.271) 3.275 27.621 ( -0.347 -0.385 -7.098) 7.117 27.975 ( 5.308 7.946 16.356) 18.943 28.230 ( 5.782 8.489 -6.921) 12.385 28.353 ( -0.104 1.291 2.273) 2.616 28.366 ( 0.074 0.530 1.275) 1.383 28.864 ( -6.679 -10.338 27.800) 30.403 29.274 ( -1.396 -0.445 -0.591) 1.580 29.280 ( 0.143 -0.416 0.616) 0.757 29.429 ( -8.844 -16.945 -24.766) 31.285 30.314 ( 4.185 6.832 5.324) 9.620 30.421 ( 5.563 9.080 -5.194) 11.848 30.961 ( -4.541 -7.642 16.127) 18.415 31.270 ( -5.162 -8.607 -14.685) 17.787 ======================= Grid point 204 (43/45) ======================= q-point: ( 0.33 0.22 0.40) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 4.65e-08 4.65e-08 4.65e-08 4.65e-08 2.01e-04 2.01e-04 2.01e-04 2.01e-04 2.01e-04 2.01e-04 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 203 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.186 ( 6.165 -1.839 14.355) 15.731 1.469 ( 3.525 5.942 -12.124) 13.954 2.301 ( -5.205 3.732 9.379) 11.357 2.370 ( 4.954 -2.509 9.181) 10.730 2.409 ( -0.830 -1.502 -1.406) 2.219 2.517 ( 5.194 0.365 -4.643) 6.976 2.864 ( 8.610 9.461 18.059) 22.130 3.171 ( -14.649 -7.894 2.341) 16.804 3.193 ( -4.820 5.741 -8.109) 11.043 3.270 ( 2.507 -3.527 -11.742) 12.514 3.562 ( 2.621 -11.972 0.467) 12.264 3.639 ( 1.187 -10.021 -7.508) 12.578 4.416 ( -1.853 11.397 3.413) 12.041 4.548 ( -2.957 7.200 -9.015) 11.910 4.716 ( 2.589 4.147 5.131) 7.087 4.803 ( 12.587 4.458 -4.404) 14.061 4.879 ( -2.501 -0.309 2.329) 3.432 4.992 ( -6.239 -0.720 -7.437) 9.734 5.220 ( 2.071 6.631 4.130) 8.082 5.262 ( 3.693 7.408 0.287) 8.282 5.398 ( -1.554 -3.752 2.116) 4.579 5.411 ( -1.206 -6.492 0.657) 6.636 5.522 ( -0.385 3.457 7.129) 7.933 5.583 ( 2.198 -1.688 3.899) 4.784 5.619 ( -1.943 -1.473 -2.262) 3.326 5.670 ( 0.152 -1.905 -5.023) 5.374 6.044 ( -0.821 -6.206 5.261) 8.177 6.138 ( -1.380 -9.637 -4.039) 10.540 6.549 ( -1.849 4.761 4.340) 6.702 6.620 ( 1.188 1.720 -2.619) 3.351 7.350 ( -4.354 7.674 5.205) 10.244 7.455 ( -4.446 7.537 -4.992) 10.074 7.848 ( 1.953 -14.192 3.631) 14.779 7.922 ( 1.845 -13.264 -3.723) 13.899 9.103 ( -0.069 0.552 13.341) 13.353 9.390 ( -0.470 2.448 -14.893) 15.100 9.803 ( 0.026 -5.450 7.006) 8.876 9.952 ( -0.352 -3.303 -7.465) 8.171 10.446 ( 0.440 0.074 0.203) 0.490 10.468 ( -0.039 -0.565 -1.855) 1.940 10.749 ( -0.788 3.632 1.447) 3.988 10.781 ( 0.182 1.367 -1.984) 2.416 11.692 ( 0.526 10.291 3.593) 10.913 11.767 ( -2.293 12.289 -3.744) 13.049 12.024 ( 1.000 0.911 8.684) 8.789 12.180 ( 7.029 1.425 -6.508) 9.684 12.687 ( -2.001 7.459 2.974) 8.276 12.784 ( 1.592 4.154 -6.569) 7.934 13.017 ( 6.009 6.460 2.456) 9.158 13.076 ( 3.431 3.999 -3.276) 6.205 13.194 ( -0.603 5.180 3.606) 6.340 13.278 ( -1.397 0.966 -4.935) 5.219 13.679 ( 6.167 -7.835 7.065) 12.220 13.794 ( -9.483 -10.024 2.501) 14.023 13.805 ( 7.747 -7.525 -4.909) 11.863 13.834 ( -10.730 -10.023 -1.153) 14.728 14.561 ( -0.822 -2.729 10.161) 10.553 14.751 ( -0.349 -1.358 -8.677) 8.790 15.694 ( -0.658 -1.018 0.883) 1.499 15.710 ( -0.536 -0.829 -0.565) 1.137 17.915 ( 0.455 0.916 2.132) 2.365 17.958 ( 0.474 1.895 -2.117) 2.880 21.574 ( -1.123 1.338 5.200) 5.486 21.631 ( 0.388 -1.341 0.617) 1.526 21.774 ( 0.583 2.910 -0.016) 2.968 21.869 ( 0.031 -1.690 -8.292) 8.462 26.244 ( -0.994 -0.066 5.650) 5.737 26.289 ( 0.651 -2.235 3.735) 4.401 26.494 ( 0.346 1.464 -8.263) 8.398 26.553 ( -0.274 -1.304 -11.226) 11.304 27.519 ( -0.073 0.492 2.559) 2.606 27.616 ( -0.060 0.049 -7.205) 7.205 28.139 ( 5.017 5.885 18.920) 20.439 28.318 ( -0.978 -1.253 10.115) 10.239 28.358 ( -0.347 0.739 2.974) 3.084 28.377 ( 0.407 1.179 1.006) 1.602 28.775 ( 1.551 2.028 3.356) 4.216 29.111 ( -7.095 -11.184 -21.029) 24.853 29.273 ( -0.035 -1.049 0.784) 1.310 29.287 ( 0.083 -1.417 -0.775) 1.617 30.439 ( 0.116 9.397 7.276) 11.885 30.581 ( -0.783 13.276 -6.763) 14.920 30.830 ( -0.254 -9.345 14.730) 17.446 31.115 ( 0.393 -12.389 -13.543) 18.359 ======================= Grid point 205 (44/45) ======================= q-point: (-0.56 0.22 0.40) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 4.65e-08 4.65e-08 4.65e-08 4.65e-08 2.01e-04 2.01e-04 2.01e-04 2.01e-04 2.01e-04 2.01e-04 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 203 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.211 ( 1.108 -7.907 13.891) 16.022 1.483 ( -5.486 -0.857 -11.863) 13.098 2.240 ( -4.035 5.763 10.454) 12.600 2.332 ( -2.964 1.866 2.378) 4.234 2.415 ( -1.340 -2.397 6.821) 7.353 2.544 ( -3.797 -4.256 -5.771) 8.114 2.873 ( -6.334 -3.347 11.435) 13.494 3.133 ( 0.140 4.875 -10.059) 11.179 3.203 ( 11.066 6.632 7.549) 14.947 3.386 ( 8.554 -3.315 -6.983) 11.529 3.553 ( 7.086 -7.945 -3.084) 11.083 3.591 ( 5.359 -5.086 -6.571) 9.888 4.459 ( -5.950 7.651 1.925) 9.881 4.541 ( -4.396 5.833 -5.053) 8.881 4.626 ( -10.165 2.900 3.402) 11.104 4.730 ( -12.008 -3.967 -6.486) 14.212 4.985 ( 4.619 -3.333 1.894) 6.003 5.062 ( 4.164 2.105 -4.343) 6.374 5.208 ( -1.560 -0.722 3.072) 3.520 5.257 ( -3.947 -0.069 -0.966) 4.064 5.413 ( 3.598 -1.872 2.259) 4.643 5.425 ( 2.951 -1.093 1.883) 3.668 5.492 ( -6.968 3.572 6.438) 10.137 5.566 ( -1.857 0.687 1.957) 2.784 5.630 ( 3.225 -1.807 -1.795) 4.109 5.649 ( 1.485 0.231 -3.288) 3.615 6.038 ( 5.113 -1.934 5.173) 7.526 6.131 ( 7.930 -3.099 -3.960) 9.390 6.544 ( -3.643 4.022 4.626) 7.130 6.622 ( -1.854 -0.086 -3.069) 3.587 7.362 ( -3.481 7.182 4.991) 9.413 7.461 ( -3.614 7.226 -4.621) 9.308 7.844 ( 11.004 -8.640 3.519) 14.426 7.917 ( 10.265 -8.180 -3.701) 13.638 9.102 ( -0.510 0.370 13.352) 13.366 9.390 ( -1.970 1.674 -14.883) 15.106 9.799 ( 4.239 -2.492 7.085) 8.624 9.949 ( 2.695 -1.169 -7.533) 8.086 10.447 ( 0.082 -0.454 0.865) 0.980 10.481 ( 1.920 -1.089 -2.436) 3.288 10.757 ( -2.162 2.928 0.485) 3.672 10.770 ( -2.330 0.341 -1.054) 2.580 11.677 ( -10.354 5.353 3.599) 12.199 11.758 ( -11.211 8.815 -4.301) 14.895 12.022 ( -0.626 -1.510 9.956) 10.089 12.199 ( -3.160 -5.119 -7.430) 9.560 12.673 ( -6.059 5.002 3.556) 8.624 12.784 ( -5.528 1.851 -7.707) 9.663 12.993 ( -6.720 -0.634 4.450) 8.085 13.098 ( -4.903 -2.158 -5.305) 7.539 13.284 ( 0.490 0.514 1.612) 1.761 13.317 ( 1.219 -1.814 -1.481) 2.640 13.584 ( -1.039 -3.468 3.887) 5.311 13.645 ( 4.556 2.466 -2.196) 5.626 13.850 ( 10.701 -1.987 4.105) 11.632 13.922 ( 13.284 -4.223 -2.918) 14.241 14.563 ( 2.924 -0.738 10.030) 10.474 14.751 ( 1.296 -0.354 -8.630) 8.734 15.694 ( 1.198 0.067 0.942) 1.526 15.711 ( 1.111 -0.016 -0.618) 1.271 17.915 ( -1.065 0.088 2.156) 2.406 17.958 ( -1.855 0.524 -2.143) 2.882 21.579 ( -0.234 1.756 5.036) 5.339 21.621 ( -0.028 -0.804 1.310) 1.537 21.787 ( -1.804 0.383 -1.013) 2.104 21.861 ( 0.985 -0.575 -7.819) 7.902 26.248 ( 1.010 0.739 5.442) 5.584 26.288 ( 1.579 -1.819 4.175) 4.820 26.493 ( -1.618 0.518 -8.481) 8.649 26.550 ( 1.026 -0.277 -11.244) 11.294 27.520 ( -0.294 0.260 2.548) 2.578 27.617 ( 0.059 0.038 -7.176) 7.176 28.130 ( -8.068 -0.809 18.851) 20.521 28.314 ( -0.065 0.516 7.813) 7.830 28.362 ( 0.446 0.233 4.259) 4.289 28.384 ( -0.374 -0.079 1.543) 1.589 28.776 ( -2.106 -0.386 3.950) 4.493 29.123 ( 14.904 -0.127 -22.021) 26.591 29.268 ( 0.366 -0.388 1.149) 1.267 29.281 ( -0.001 -0.293 -0.182) 0.345 30.437 ( -8.347 4.670 7.205) 11.975 30.579 ( -11.326 7.439 -6.812) 15.166 30.832 ( 8.321 -4.515 14.815) 17.581 31.117 ( 10.657 -6.592 -13.540) 18.449 ======================= Grid point 213 (45/45) ======================= q-point: ( 0.33 0.33 0.40) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 4.65e-08 4.65e-08 4.65e-08 4.65e-08 2.01e-04 2.01e-04 2.01e-04 2.01e-04 2.01e-04 2.01e-04 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 73 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.166 ( -0.000 -0.000 21.919) 21.919 1.537 ( -0.000 -0.000 -14.557) 14.557 2.328 ( -1.040 -2.080 7.373) 7.731 2.328 ( 1.040 2.080 7.373) 7.731 2.446 ( -2.173 -4.346 0.006) 4.859 2.446 ( 2.173 4.346 0.006) 4.859 3.054 ( -0.000 -0.000 9.657) 9.657 3.154 ( -4.668 -9.337 6.759) 12.436 3.154 ( 4.668 9.337 6.759) 12.436 3.233 ( -0.000 -0.000 -7.441) 7.441 3.473 ( -2.406 -4.812 -12.186) 13.321 3.473 ( 2.406 4.812 -12.186) 13.321 4.603 ( -1.558 -3.117 -4.710) 5.859 4.603 ( 1.558 3.117 -4.710) 5.859 4.753 ( 0.000 -0.000 9.097) 9.097 4.851 ( -0.577 -1.154 -1.933) 2.324 4.851 ( 0.577 1.154 -1.933) 2.324 4.944 ( -0.000 0.000 -9.643) 9.643 5.316 ( -1.168 -2.336 2.288) 3.473 5.316 ( 1.168 2.336 2.288) 3.473 5.369 ( -0.626 -1.252 1.583) 2.114 5.369 ( 0.626 1.252 1.583) 2.114 5.524 ( -0.000 -0.000 4.203) 4.203 5.605 ( -0.996 -1.992 4.544) 5.061 5.605 ( 0.996 1.992 4.544) 5.061 5.639 ( -0.000 -0.000 -6.732) 6.732 5.974 ( -0.000 -0.000 3.116) 3.116 6.031 ( -0.000 -0.000 -2.533) 2.533 6.622 ( -0.946 -1.891 0.457) 2.163 6.622 ( 0.946 1.891 0.457) 2.163 7.530 ( -3.518 -7.035 2.673) 8.308 7.530 ( 3.518 7.035 2.673) 8.308 7.697 ( -3.134 -6.269 -2.576) 7.467 7.697 ( 3.134 6.269 -2.576) 7.467 9.108 ( -0.000 -0.000 14.478) 14.478 9.411 ( -0.000 -0.000 -14.743) 14.743 9.752 ( -0.000 -0.000 7.315) 7.315 9.920 ( -0.000 -0.000 -8.521) 8.521 10.451 ( -0.366 -0.731 -1.207) 1.458 10.451 ( 0.366 0.731 -1.207) 1.458 10.792 ( -0.219 -0.438 -0.184) 0.523 10.792 ( 0.219 0.438 -0.184) 0.523 11.844 ( -2.091 -4.182 4.469) 6.468 11.844 ( 2.091 4.182 4.469) 6.468 12.116 ( -3.492 -6.985 -2.937) 8.343 12.116 ( 3.492 6.985 -2.937) 8.343 12.795 ( -1.520 -3.040 -2.088) 3.989 12.795 ( 1.520 3.040 -2.088) 3.989 13.159 ( -1.776 -3.551 -0.390) 3.989 13.159 ( 1.776 3.551 -0.390) 3.989 13.205 ( -0.000 -0.000 0.870) 0.870 13.226 ( -0.000 -0.000 -1.198) 1.198 13.612 ( -1.070 -2.140 0.997) 2.592 13.612 ( 1.070 2.140 0.997) 2.592 13.750 ( -0.644 -1.288 0.274) 1.465 13.750 ( 0.644 1.288 0.274) 1.465 14.534 ( -0.000 -0.000 10.718) 10.718 14.737 ( 0.000 -0.000 -9.431) 9.431 15.685 ( -0.000 -0.000 1.105) 1.105 15.702 ( -0.000 -0.000 -0.445) 0.445 17.924 ( -0.000 -0.000 2.677) 2.677 17.977 ( -0.000 -0.000 -2.541) 2.541 21.603 ( -0.644 -1.288 3.627) 3.902 21.603 ( 0.644 1.288 3.627) 3.902 21.828 ( -1.080 -2.160 -4.709) 5.292 21.828 ( 1.080 2.160 -4.709) 5.292 26.255 ( -0.538 -1.075 5.747) 5.871 26.255 ( 0.538 1.075 5.747) 5.871 26.524 ( -0.729 -1.457 -10.776) 10.899 26.524 ( 0.729 1.457 -10.776) 10.899 27.524 ( -0.000 -0.000 2.159) 2.159 27.617 ( -0.000 -0.000 -7.185) 7.185 28.247 ( -2.428 -4.857 19.479) 20.222 28.247 ( 2.428 4.857 19.479) 20.222 28.366 ( -0.000 -0.000 3.134) 3.134 28.387 ( -0.000 -0.000 1.043) 1.043 28.899 ( -4.452 -8.903 -14.596) 17.667 28.899 ( 4.452 8.903 -14.596) 17.667 29.263 ( -0.000 -0.000 1.464) 1.464 29.280 ( -0.000 -0.000 -0.207) 0.207 30.634 ( -4.788 -9.575 11.155) 15.461 30.634 ( 4.788 9.575 11.155) 15.461 30.854 ( -6.525 -13.050 -10.311) 17.866 30.854 ( 6.525 13.050 -10.311) 17.866 =================== 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 3/34020 10.0 546.119 546.119 229.789 -0.000 -0.000 -0.000 3/34020 20.0 104.206 104.206 71.903 -0.000 -0.000 -0.000 3/34020 30.0 46.983 46.983 34.985 -0.000 -0.000 -0.000 3/34020 40.0 27.944 27.944 21.344 -0.000 -0.000 -0.000 3/34020 50.0 19.357 19.357 14.935 -0.000 -0.000 -0.000 3/34020 60.0 14.739 14.739 11.410 -0.000 -0.000 -0.000 3/34020 70.0 11.923 11.923 9.232 -0.000 -0.000 -0.000 3/34020 80.0 10.043 10.043 7.765 -0.000 0.000 -0.000 3/34020 90.0 8.702 8.702 6.715 -0.000 0.000 -0.000 3/34020 100.0 7.697 7.697 5.927 -0.000 0.000 -0.000 3/34020 110.0 6.916 6.916 5.314 -0.000 0.000 -0.000 3/34020 120.0 6.290 6.290 4.826 -0.000 0.000 -0.000 3/34020 130.0 5.778 5.778 4.427 -0.000 0.000 -0.000 3/34020 140.0 5.349 5.349 4.095 -0.000 0.000 -0.000 3/34020 150.0 4.985 4.985 3.815 -0.000 0.000 -0.000 3/34020 160.0 4.671 4.671 3.575 -0.000 0.000 -0.000 3/34020 170.0 4.397 4.397 3.369 -0.000 0.000 -0.000 3/34020 180.0 4.156 4.156 3.188 -0.000 0.000 -0.000 3/34020 190.0 3.942 3.942 3.030 -0.000 0.000 -0.000 3/34020 200.0 3.750 3.750 2.890 -0.000 0.000 -0.000 3/34020 210.0 3.577 3.577 2.765 -0.000 0.000 -0.000 3/34020 220.0 3.420 3.420 2.653 -0.000 0.000 -0.000 3/34020 230.0 3.277 3.277 2.552 -0.000 0.000 -0.000 3/34020 240.0 3.146 3.146 2.461 -0.000 0.000 -0.000 3/34020 250.0 3.026 3.026 2.378 -0.000 0.000 -0.000 3/34020 260.0 2.915 2.915 2.301 -0.000 0.000 -0.000 3/34020 270.0 2.812 2.812 2.231 -0.000 0.000 -0.000 3/34020 280.0 2.716 2.716 2.166 -0.000 0.000 -0.000 3/34020 290.0 2.627 2.627 2.106 -0.000 0.000 -0.000 3/34020 300.0 2.544 2.544 2.051 -0.000 0.000 -0.000 3/34020 310.0 2.466 2.466 1.998 -0.000 0.000 -0.000 3/34020 320.0 2.393 2.393 1.949 -0.000 0.000 -0.000 3/34020 330.0 2.325 2.325 1.903 -0.000 0.000 -0.000 3/34020 340.0 2.260 2.260 1.860 -0.000 0.000 -0.000 3/34020 350.0 2.199 2.199 1.819 -0.000 0.000 -0.000 3/34020 360.0 2.141 2.141 1.780 -0.000 0.000 -0.000 3/34020 370.0 2.086 2.086 1.743 -0.000 0.000 -0.000 3/34020 380.0 2.034 2.034 1.707 -0.000 0.000 -0.000 3/34020 390.0 1.985 1.985 1.673 -0.000 0.000 -0.000 3/34020 400.0 1.938 1.938 1.641 -0.000 0.000 -0.000 3/34020 410.0 1.893 1.893 1.610 -0.000 0.000 -0.000 3/34020 420.0 1.850 1.850 1.581 -0.000 0.000 -0.000 3/34020 430.0 1.809 1.809 1.552 -0.000 0.000 -0.000 3/34020 440.0 1.770 1.770 1.525 -0.000 0.000 -0.000 3/34020 450.0 1.733 1.733 1.498 -0.000 0.000 -0.000 3/34020 460.0 1.697 1.697 1.473 -0.000 0.000 -0.000 3/34020 470.0 1.663 1.663 1.448 -0.000 0.000 -0.000 3/34020 480.0 1.630 1.630 1.424 -0.000 0.000 -0.000 3/34020 490.0 1.598 1.598 1.401 -0.000 0.000 -0.000 3/34020 500.0 1.567 1.567 1.379 -0.000 0.000 -0.000 3/34020 510.0 1.538 1.538 1.357 -0.000 0.000 -0.000 3/34020 520.0 1.510 1.510 1.336 -0.000 0.000 -0.000 3/34020 530.0 1.483 1.483 1.316 -0.000 0.000 -0.000 3/34020 540.0 1.456 1.456 1.297 -0.000 0.000 -0.000 3/34020 550.0 1.431 1.431 1.277 -0.000 0.000 -0.000 3/34020 560.0 1.406 1.406 1.259 -0.000 0.000 -0.000 3/34020 570.0 1.383 1.383 1.241 -0.000 0.000 -0.000 3/34020 580.0 1.360 1.360 1.223 -0.000 0.000 -0.000 3/34020 590.0 1.338 1.338 1.206 -0.000 0.000 -0.000 3/34020 600.0 1.316 1.316 1.190 -0.000 0.000 -0.000 3/34020 610.0 1.296 1.296 1.173 -0.000 0.000 -0.000 3/34020 620.0 1.276 1.276 1.158 -0.000 0.000 -0.000 3/34020 630.0 1.256 1.256 1.142 -0.000 0.000 -0.000 3/34020 640.0 1.237 1.237 1.127 -0.000 0.000 -0.000 3/34020 650.0 1.219 1.219 1.113 -0.000 0.000 -0.000 3/34020 660.0 1.201 1.201 1.098 -0.000 0.000 -0.000 3/34020 670.0 1.184 1.184 1.085 -0.000 0.000 -0.000 3/34020 680.0 1.167 1.167 1.071 -0.000 0.000 -0.000 3/34020 690.0 1.150 1.150 1.058 -0.000 0.000 -0.000 3/34020 700.0 1.135 1.135 1.045 -0.000 0.000 -0.000 3/34020 710.0 1.119 1.119 1.032 -0.000 0.000 -0.000 3/34020 720.0 1.104 1.104 1.020 -0.000 0.000 -0.000 3/34020 730.0 1.089 1.089 1.008 -0.000 0.000 -0.000 3/34020 740.0 1.075 1.075 0.996 -0.000 0.000 -0.000 3/34020 750.0 1.061 1.061 0.984 -0.000 0.000 -0.000 3/34020 760.0 1.048 1.048 0.973 -0.000 0.000 -0.000 3/34020 770.0 1.034 1.034 0.962 -0.000 0.000 -0.000 3/34020 780.0 1.022 1.022 0.951 -0.000 0.000 -0.000 3/34020 790.0 1.009 1.009 0.941 -0.000 0.000 -0.000 3/34020 800.0 0.997 0.997 0.930 -0.000 0.000 -0.000 3/34020 810.0 0.985 0.985 0.920 -0.000 0.000 -0.000 3/34020 820.0 0.973 0.973 0.910 -0.000 0.000 -0.000 3/34020 830.0 0.962 0.962 0.901 -0.000 0.000 -0.000 3/34020 840.0 0.951 0.951 0.891 -0.000 0.000 -0.000 3/34020 850.0 0.940 0.940 0.882 -0.000 0.000 -0.000 3/34020 860.0 0.929 0.929 0.873 -0.000 0.000 -0.000 3/34020 870.0 0.919 0.919 0.864 -0.000 0.000 -0.000 3/34020 880.0 0.908 0.908 0.855 -0.000 0.000 -0.000 3/34020 890.0 0.898 0.898 0.846 -0.000 0.000 -0.000 3/34020 900.0 0.889 0.889 0.838 -0.000 0.000 -0.000 3/34020 910.0 0.879 0.879 0.830 -0.000 0.000 -0.000 3/34020 920.0 0.870 0.870 0.821 -0.000 0.000 -0.000 3/34020 930.0 0.861 0.861 0.813 -0.000 0.000 -0.000 3/34020 940.0 0.852 0.852 0.806 -0.000 0.000 -0.000 3/34020 950.0 0.843 0.843 0.798 -0.000 0.000 -0.000 3/34020 960.0 0.834 0.834 0.790 -0.000 0.000 -0.000 3/34020 970.0 0.826 0.826 0.783 -0.000 0.000 -0.000 3/34020 980.0 0.818 0.818 0.776 -0.000 0.000 -0.000 3/34020 990.0 0.810 0.810 0.768 -0.000 0.000 -0.000 3/34020 1000.0 0.802 0.802 0.761 -0.000 0.000 -0.000 3/34020 Thermal conductivity related properties were written into "kappa-m995.hdf5". Summary of calculation was written in "phono3py.yaml". -------------------------[time 2026-01-09 00:05:20]------------------------- _ ___ _ __ __| | / _ \ '_ \ / _` | | __/ | | | (_| | \___|_| |_|\__,_|