----------------------------- ------- calculate fc2 ------- ----------------------------- _ _ __ | |__ ___ _ __ ___ _ __ _ _ | '_ \| '_ \ / _ \| '_ \ / _ \ | '_ \| | | | | |_) | | | | (_) | | | | (_) || |_) | |_| | | .__/|_| |_|\___/|_| |_|\___(_) .__/ \__, | |_| |_| |___/ 2.47.1 -------------------------[time 2026-01-09 01:27:19]------------------------- 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: P-3c1 (165) Number of symmetry operations in supercell: 48 ------------------------------ primitive cell ------------------------------ Lattice vectors: a 5.884234410867850 0.000000000000000 0.000000000000000 b -2.942117205433925 5.095896481634118 0.000000000000000 c 0.000000000000000 0.000000000000000 15.116577729999999 Atomic positions (fractional): *1 Sr 0.66666666666667 0.33333333333333 0.97097170328165 87.620 *2 Sr 0.66666666666667 0.33333333333333 0.69849362096754 87.620 3 Sr 0.66666666666667 0.33333333333333 0.19849362096754 87.620 4 Sr 0.66666666666667 0.33333333333333 0.47097170328165 87.620 5 Sr 0.33333333333333 0.66666666666667 0.80150637903246 87.620 6 Sr 0.33333333333333 0.66666666666667 0.30150637903245 87.620 7 Sr 0.33333333333333 0.66666666666667 0.52902829671835 87.620 8 Sr 0.33333333333333 0.66666666666667 0.02902829671835 87.620 *9 Ta 0.00000000000000 0.00000000000000 0.85136258231837 180.948 10 Ta 0.00000000000000 0.00000000000000 0.64863741768163 180.948 11 Ta 0.00000000000000 0.00000000000000 0.35136258231837 180.948 12 Ta 0.00000000000000 0.00000000000000 0.14863741768163 180.948 *13 O 0.24875699534207 0.24875699534207 0.25000000000000 15.999 *14 O 0.31238012469004 0.26722468565823 0.59150577465842 15.999 15 O 0.31238012469004 0.04515543903181 0.09150577465842 15.999 16 O 0.73277531434177 0.68761987530996 0.09150577465842 15.999 17 O 0.75124300465793 0.75124300465793 0.75000000000000 15.999 18 O 0.00000000000000 0.75124300465793 0.25000000000000 15.999 19 O 0.95484456096820 0.68761987530996 0.59150577465842 15.999 20 O 0.73277531434177 0.04515543903181 0.59150577465842 15.999 21 O 0.04515543903181 0.73277531434177 0.90849422534158 15.999 22 O 0.24875699534207 0.00000000000000 0.75000000000000 15.999 23 O 0.95484456096820 0.26722468565823 0.09150577465842 15.999 24 O 0.26722468565823 0.95484456096820 0.40849422534158 15.999 25 O 0.04515543903181 0.31238012469004 0.40849422534158 15.999 26 O 0.00000000000000 0.24875699534207 0.75000000000000 15.999 27 O 0.26722468565823 0.31238012469004 0.90849422534158 15.999 28 O 0.68761987530996 0.95484456096820 0.90849422534158 15.999 29 O 0.75124300465793 0.00000000000000 0.25000000000000 15.999 30 O 0.68761987530996 0.73277531434177 0.40849422534158 15.999 -------------------------------- unit cell --------------------------------- Lattice vectors: a 5.884234410867850 0.000000000000000 0.000000000000000 b -2.942117205433925 5.095896481634118 0.000000000000000 c 0.000000000000000 0.000000000000000 15.116577729999999 Atomic positions (fractional): *1 Sr 0.66666666666667 0.33333333333333 0.97097170328165 87.620 > 1 *2 Sr 0.66666666666667 0.33333333333333 0.69849362096754 87.620 > 2 3 Sr 0.66666666666667 0.33333333333333 0.19849362096754 87.620 > 3 4 Sr 0.66666666666667 0.33333333333333 0.47097170328165 87.620 > 4 5 Sr 0.33333333333333 0.66666666666667 0.80150637903246 87.620 > 5 6 Sr 0.33333333333333 0.66666666666667 0.30150637903245 87.620 > 6 7 Sr 0.33333333333333 0.66666666666667 0.52902829671835 87.620 > 7 8 Sr 0.33333333333333 0.66666666666667 0.02902829671835 87.620 > 8 *9 Ta 0.00000000000000 0.00000000000000 0.85136258231837 180.948 > 9 10 Ta 0.00000000000000 0.00000000000000 0.64863741768163 180.948 > 10 11 Ta 0.00000000000000 0.00000000000000 0.35136258231837 180.948 > 11 12 Ta 0.00000000000000 0.00000000000000 0.14863741768163 180.948 > 12 *13 O 0.24875699534207 0.24875699534207 0.25000000000000 15.999 > 13 *14 O 0.31238012469004 0.26722468565823 0.59150577465842 15.999 > 14 15 O 0.31238012469004 0.04515543903181 0.09150577465842 15.999 > 15 16 O 0.73277531434177 0.68761987530996 0.09150577465842 15.999 > 16 17 O 0.75124300465793 0.75124300465793 0.75000000000000 15.999 > 17 18 O 0.00000000000000 0.75124300465793 0.25000000000000 15.999 > 18 19 O 0.95484456096820 0.68761987530996 0.59150577465842 15.999 > 19 20 O 0.73277531434177 0.04515543903181 0.59150577465842 15.999 > 20 21 O 0.04515543903181 0.73277531434177 0.90849422534158 15.999 > 21 22 O 0.24875699534207 0.00000000000000 0.75000000000000 15.999 > 22 23 O 0.95484456096820 0.26722468565823 0.09150577465842 15.999 > 23 24 O 0.26722468565823 0.95484456096820 0.40849422534158 15.999 > 24 25 O 0.04515543903181 0.31238012469004 0.40849422534158 15.999 > 25 26 O 0.00000000000000 0.24875699534207 0.75000000000000 15.999 > 26 27 O 0.26722468565823 0.31238012469004 0.90849422534158 15.999 > 27 28 O 0.68761987530996 0.95484456096820 0.90849422534158 15.999 > 28 29 O 0.75124300465793 0.00000000000000 0.25000000000000 15.999 > 29 30 O 0.68761987530996 0.73277531434177 0.40849422534158 15.999 > 30 -------------------------------- super cell -------------------------------- Lattice vectors: a 11.768468821735700 0.000000000000000 0.000000000000000 b -5.884234410867850 10.191792963268236 0.000000000000000 c 0.000000000000000 0.000000000000000 15.116577729999999 Atomic positions (fractional): *1 Sr 0.33333333333333 0.16666666666667 0.97097170328165 87.620 > 1 2 Sr 0.83333333333333 0.16666666666667 0.97097170328165 87.620 > 1 3 Sr 0.33333333333333 0.66666666666667 0.97097170328165 87.620 > 1 4 Sr 0.83333333333333 0.66666666666667 0.97097170328165 87.620 > 1 *5 Sr 0.33333333333333 0.16666666666667 0.69849362096754 87.620 > 2 6 Sr 0.83333333333333 0.16666666666667 0.69849362096754 87.620 > 2 7 Sr 0.33333333333333 0.66666666666667 0.69849362096754 87.620 > 2 8 Sr 0.83333333333333 0.66666666666667 0.69849362096754 87.620 > 2 9 Sr 0.33333333333333 0.16666666666667 0.19849362096754 87.620 > 3 10 Sr 0.83333333333333 0.16666666666667 0.19849362096754 87.620 > 3 11 Sr 0.33333333333333 0.66666666666667 0.19849362096754 87.620 > 3 12 Sr 0.83333333333333 0.66666666666667 0.19849362096754 87.620 > 3 13 Sr 0.33333333333333 0.16666666666667 0.47097170328165 87.620 > 4 14 Sr 0.83333333333333 0.16666666666667 0.47097170328165 87.620 > 4 15 Sr 0.33333333333333 0.66666666666667 0.47097170328165 87.620 > 4 16 Sr 0.83333333333333 0.66666666666667 0.47097170328165 87.620 > 4 17 Sr 0.16666666666667 0.33333333333333 0.80150637903246 87.620 > 5 18 Sr 0.66666666666667 0.33333333333333 0.80150637903246 87.620 > 5 19 Sr 0.16666666666667 0.83333333333333 0.80150637903246 87.620 > 5 20 Sr 0.66666666666667 0.83333333333333 0.80150637903246 87.620 > 5 21 Sr 0.16666666666667 0.33333333333333 0.30150637903245 87.620 > 6 22 Sr 0.66666666666667 0.33333333333333 0.30150637903245 87.620 > 6 23 Sr 0.16666666666667 0.83333333333333 0.30150637903245 87.620 > 6 24 Sr 0.66666666666667 0.83333333333333 0.30150637903245 87.620 > 6 25 Sr 0.16666666666667 0.33333333333333 0.52902829671835 87.620 > 7 26 Sr 0.66666666666667 0.33333333333333 0.52902829671835 87.620 > 7 27 Sr 0.16666666666667 0.83333333333333 0.52902829671835 87.620 > 7 28 Sr 0.66666666666667 0.83333333333333 0.52902829671835 87.620 > 7 29 Sr 0.16666666666667 0.33333333333333 0.02902829671835 87.620 > 8 30 Sr 0.66666666666667 0.33333333333333 0.02902829671835 87.620 > 8 31 Sr 0.16666666666667 0.83333333333333 0.02902829671835 87.620 > 8 32 Sr 0.66666666666667 0.83333333333333 0.02902829671835 87.620 > 8 *33 Ta 0.00000000000000 0.00000000000000 0.85136258231837 180.948 > 9 34 Ta 0.50000000000000 0.00000000000000 0.85136258231837 180.948 > 9 35 Ta 0.00000000000000 0.50000000000000 0.85136258231837 180.948 > 9 36 Ta 0.50000000000000 0.50000000000000 0.85136258231837 180.948 > 9 37 Ta 0.00000000000000 0.00000000000000 0.64863741768163 180.948 > 10 38 Ta 0.50000000000000 0.00000000000000 0.64863741768163 180.948 > 10 39 Ta 0.00000000000000 0.50000000000000 0.64863741768163 180.948 > 10 40 Ta 0.50000000000000 0.50000000000000 0.64863741768163 180.948 > 10 41 Ta 0.00000000000000 0.00000000000000 0.35136258231837 180.948 > 11 42 Ta 0.50000000000000 0.00000000000000 0.35136258231837 180.948 > 11 43 Ta 0.00000000000000 0.50000000000000 0.35136258231837 180.948 > 11 44 Ta 0.50000000000000 0.50000000000000 0.35136258231837 180.948 > 11 45 Ta 0.00000000000000 0.00000000000000 0.14863741768163 180.948 > 12 46 Ta 0.50000000000000 0.00000000000000 0.14863741768163 180.948 > 12 47 Ta 0.00000000000000 0.50000000000000 0.14863741768163 180.948 > 12 48 Ta 0.50000000000000 0.50000000000000 0.14863741768163 180.948 > 12 *49 O 0.12437849767103 0.12437849767103 0.25000000000000 15.999 > 13 50 O 0.62437849767103 0.12437849767103 0.25000000000000 15.999 > 13 51 O 0.12437849767103 0.62437849767103 0.25000000000000 15.999 > 13 52 O 0.62437849767103 0.62437849767103 0.25000000000000 15.999 > 13 *53 O 0.15619006234502 0.13361234282912 0.59150577465842 15.999 > 14 54 O 0.65619006234502 0.13361234282912 0.59150577465842 15.999 > 14 55 O 0.15619006234502 0.63361234282912 0.59150577465842 15.999 > 14 56 O 0.65619006234502 0.63361234282912 0.59150577465842 15.999 > 14 57 O 0.15619006234502 0.02257771951590 0.09150577465842 15.999 > 15 58 O 0.65619006234502 0.02257771951590 0.09150577465842 15.999 > 15 59 O 0.15619006234502 0.52257771951590 0.09150577465842 15.999 > 15 60 O 0.65619006234502 0.52257771951590 0.09150577465842 15.999 > 15 61 O 0.36638765717088 0.34380993765498 0.09150577465842 15.999 > 16 62 O 0.86638765717088 0.34380993765498 0.09150577465842 15.999 > 16 63 O 0.36638765717088 0.84380993765498 0.09150577465842 15.999 > 16 64 O 0.86638765717088 0.84380993765498 0.09150577465842 15.999 > 16 65 O 0.37562150232897 0.37562150232897 0.75000000000000 15.999 > 17 66 O 0.87562150232897 0.37562150232897 0.75000000000000 15.999 > 17 67 O 0.37562150232897 0.87562150232897 0.75000000000000 15.999 > 17 68 O 0.87562150232897 0.87562150232897 0.75000000000000 15.999 > 17 69 O 0.00000000000000 0.37562150232897 0.25000000000000 15.999 > 18 70 O 0.50000000000000 0.37562150232897 0.25000000000000 15.999 > 18 71 O 0.00000000000000 0.87562150232897 0.25000000000000 15.999 > 18 72 O 0.50000000000000 0.87562150232897 0.25000000000000 15.999 > 18 73 O 0.47742228048410 0.34380993765498 0.59150577465842 15.999 > 19 74 O 0.97742228048410 0.34380993765498 0.59150577465842 15.999 > 19 75 O 0.47742228048410 0.84380993765498 0.59150577465842 15.999 > 19 76 O 0.97742228048410 0.84380993765498 0.59150577465842 15.999 > 19 77 O 0.36638765717088 0.02257771951590 0.59150577465842 15.999 > 20 78 O 0.86638765717088 0.02257771951590 0.59150577465842 15.999 > 20 79 O 0.36638765717088 0.52257771951590 0.59150577465842 15.999 > 20 80 O 0.86638765717088 0.52257771951590 0.59150577465842 15.999 > 20 81 O 0.02257771951590 0.36638765717088 0.90849422534158 15.999 > 21 82 O 0.52257771951590 0.36638765717088 0.90849422534158 15.999 > 21 83 O 0.02257771951590 0.86638765717088 0.90849422534158 15.999 > 21 84 O 0.52257771951590 0.86638765717088 0.90849422534158 15.999 > 21 85 O 0.12437849767103 0.00000000000000 0.75000000000000 15.999 > 22 86 O 0.62437849767103 0.00000000000000 0.75000000000000 15.999 > 22 87 O 0.12437849767103 0.50000000000000 0.75000000000000 15.999 > 22 88 O 0.62437849767103 0.50000000000000 0.75000000000000 15.999 > 22 89 O 0.47742228048410 0.13361234282912 0.09150577465842 15.999 > 23 90 O 0.97742228048410 0.13361234282912 0.09150577465842 15.999 > 23 91 O 0.47742228048410 0.63361234282912 0.09150577465842 15.999 > 23 92 O 0.97742228048410 0.63361234282912 0.09150577465842 15.999 > 23 93 O 0.13361234282912 0.47742228048410 0.40849422534158 15.999 > 24 94 O 0.63361234282912 0.47742228048410 0.40849422534158 15.999 > 24 95 O 0.13361234282912 0.97742228048410 0.40849422534158 15.999 > 24 96 O 0.63361234282912 0.97742228048410 0.40849422534158 15.999 > 24 97 O 0.02257771951590 0.15619006234502 0.40849422534158 15.999 > 25 98 O 0.52257771951590 0.15619006234502 0.40849422534158 15.999 > 25 99 O 0.02257771951590 0.65619006234502 0.40849422534158 15.999 > 25 100 O 0.52257771951590 0.65619006234502 0.40849422534158 15.999 > 25 101 O 0.00000000000000 0.12437849767103 0.75000000000000 15.999 > 26 102 O 0.50000000000000 0.12437849767103 0.75000000000000 15.999 > 26 103 O 0.00000000000000 0.62437849767103 0.75000000000000 15.999 > 26 104 O 0.50000000000000 0.62437849767103 0.75000000000000 15.999 > 26 105 O 0.13361234282912 0.15619006234502 0.90849422534158 15.999 > 27 106 O 0.63361234282912 0.15619006234502 0.90849422534158 15.999 > 27 107 O 0.13361234282912 0.65619006234502 0.90849422534158 15.999 > 27 108 O 0.63361234282912 0.65619006234502 0.90849422534158 15.999 > 27 109 O 0.34380993765498 0.47742228048410 0.90849422534158 15.999 > 28 110 O 0.84380993765498 0.47742228048410 0.90849422534158 15.999 > 28 111 O 0.34380993765498 0.97742228048410 0.90849422534158 15.999 > 28 112 O 0.84380993765498 0.97742228048410 0.90849422534158 15.999 > 28 113 O 0.37562150232897 0.00000000000000 0.25000000000000 15.999 > 29 114 O 0.87562150232897 0.00000000000000 0.25000000000000 15.999 > 29 115 O 0.37562150232897 0.50000000000000 0.25000000000000 15.999 > 29 116 O 0.87562150232897 0.50000000000000 0.25000000000000 15.999 > 29 117 O 0.34380993765498 0.36638765717088 0.40849422534158 15.999 > 30 118 O 0.84380993765498 0.36638765717088 0.40849422534158 15.999 > 30 119 O 0.34380993765498 0.86638765717088 0.40849422534158 15.999 > 30 120 O 0.84380993765498 0.86638765717088 0.40849422534158 15.999 > 30 ---------------------------------------------------------------------------- NAC parameters were read from "phonopy_mlp_eval_fc2_dataset.yaml.xz". --------------------------- Dielectric constant ---------------------------- 3.9291837 -0.0000000 0.0000000 0.0000000 3.9291837 0.0000000 0.0000000 0.0000000 3.7703536 -------------------------- Born effective charges -------------------------- 1 Sr 2.8223090 -0.0404473 -0.0000000 0.0404472 2.8223090 -0.0000000 -0.0000000 0.0000000 2.8356320 2 Sr 2.8296956 0.0127491 -0.0000000 -0.0127491 2.8296956 -0.0000000 -0.0000000 0.0000000 1.7663231 3 Sr 2.8296956 -0.0127491 -0.0000000 0.0127491 2.8296956 -0.0000000 -0.0000000 0.0000000 1.7663231 4 Sr 2.8223090 0.0404473 -0.0000000 -0.0404472 2.8223090 -0.0000000 -0.0000000 0.0000000 2.8356320 5 Sr 2.8296956 -0.0127491 -0.0000000 0.0127491 2.8296956 -0.0000000 -0.0000000 0.0000000 1.7663231 6 Sr 2.8296956 0.0127491 -0.0000000 -0.0127491 2.8296956 -0.0000000 -0.0000000 0.0000000 1.7663231 7 Sr 2.8223090 0.0404473 -0.0000000 -0.0404472 2.8223090 -0.0000000 -0.0000000 0.0000000 2.8356320 8 Sr 2.8223090 -0.0404473 -0.0000000 0.0404472 2.8223090 -0.0000000 -0.0000000 0.0000000 2.8356320 9 Ta 4.9199825 -0.0787129 -0.0000000 0.0787129 4.9199825 -0.0000000 -0.0000000 0.0000000 5.3022440 10 Ta 4.9199825 0.0787129 -0.0000000 -0.0787129 4.9199825 -0.0000000 -0.0000000 0.0000000 5.3022440 11 Ta 4.9199825 0.0787129 -0.0000000 -0.0787129 4.9199825 -0.0000000 -0.0000000 0.0000000 5.3022440 12 Ta 4.9199825 -0.0787129 -0.0000000 0.0787129 4.9199825 -0.0000000 -0.0000000 0.0000000 5.3022440 13 O -1.9180760 -0.5592946 0.2426429 -0.5592946 -2.5638938 -0.1400899 0.1762771 -0.1017736 -2.5075858 14 O -2.2565139 -0.8631959 0.4183851 -0.8235926 -2.5504926 0.7528579 0.5217517 0.9526437 -2.0476068 15 O -3.2073987 -0.2745989 0.8611866 -0.3142023 -1.5996078 -0.0140969 1.0858895 -0.0244717 -2.0476068 16 O -1.7465971 -0.5291919 -0.4428016 -0.5687953 -3.0604094 -0.7387611 -0.5641378 -0.9281720 -2.0476068 17 O -1.9180760 -0.5592946 0.2426429 -0.5592946 -2.5638938 -0.1400899 0.1762771 -0.1017736 -2.5075858 18 O -1.9180760 0.5592946 -0.2426429 0.5592946 -2.5638938 -0.1400899 -0.1762771 -0.1017736 -2.5075858 19 O -1.7465971 0.5291919 0.4428016 0.5687953 -3.0604094 -0.7387611 0.5641378 -0.9281720 -2.0476068 20 O -3.2073987 0.2745989 -0.8611866 0.3142023 -1.5996078 -0.0140969 -1.0858895 -0.0244717 -2.0476068 21 O -2.2565139 0.8631959 -0.4183851 0.8235926 -2.5504926 0.7528579 -0.5217517 0.9526437 -2.0476068 22 O -2.8868027 0.0000000 0.0000000 0.0000000 -1.5951671 0.2801798 -0.0000000 0.2035473 -2.5075858 23 O -2.2565139 0.8631959 -0.4183851 0.8235926 -2.5504926 0.7528579 -0.5217517 0.9526437 -2.0476068 24 O -3.2073987 0.2745989 -0.8611866 0.3142023 -1.5996078 -0.0140969 -1.0858895 -0.0244717 -2.0476068 25 O -1.7465971 0.5291919 0.4428016 0.5687953 -3.0604094 -0.7387611 0.5641378 -0.9281720 -2.0476068 26 O -1.9180760 0.5592946 -0.2426429 0.5592946 -2.5638938 -0.1400899 -0.1762771 -0.1017736 -2.5075858 27 O -1.7465971 -0.5291919 -0.4428016 -0.5687953 -3.0604094 -0.7387611 -0.5641378 -0.9281720 -2.0476068 28 O -3.2073987 -0.2745989 0.8611866 -0.3142023 -1.5996078 -0.0140969 1.0858895 -0.0244717 -2.0476068 29 O -2.8868027 0.0000000 0.0000000 0.0000000 -1.5951671 0.2801798 -0.0000000 0.2035473 -2.5075858 30 O -2.2565139 -0.8631959 0.4183851 -0.8235926 -2.5504926 0.7528579 0.5217517 0.9526437 -2.0476068 ---------------------------------------------------------------------------- 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: 360/360 Permutation basis: 16560/16560 Construct permutation basis matrix. Finding block diagonal structure in projector. Using scipy connected_components. Rank of projector: 1426 Number of blocks in projector: 706 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: 660 Use submatrix version of eigh solver. (1) Block: 500 / 660 (2) Block: 250 / 500 (2) 238 eigenvectors found. (2) Block: 500 / 500 (2) 238 eigenvectors found. (2) Complementary block size: 24 (2) Compute compressed projector. (2) Use standard solver. (2) 12 eigenvectors found. (1) 488 eigenvectors found. (1) Block: 660 / 660 (1) 154 eigenvectors found. (1) Complementary block size: 18 (1) Compute compressed projector. (1) Use standard solver. (1) 6 eigenvectors found. --- Eigsh_solver_block: 2 / 3 --- Block_size: 576 Use submatrix version of eigh solver. (1) Block: 576 / 576 (2) Block: 250 / 576 (2) 244 eigenvectors found. (2) Block: 500 / 576 (2) 244 eigenvectors found. (2) Block: 576 / 576 (2) 72 eigenvectors found. (2) Complementary block size: 16 (2) Compute compressed projector. (2) Use standard solver. (2) 10 eigenvectors found. (1) 570 eigenvectors found. (1) Complementary block size: 6 (1) Compute compressed projector. (1) Use standard solver. (1) 0 eigenvectors found. --- Eigsh_solver_block: 3 / 3 --- Block_size: 190 Use standard eigh solver. Tree of FC basis block matrices: - (1426, 1403), data: False |-- (190, 185), data: True |-- (576, 570), data: False |-- (576, 570), data: False |-- (576, 10), data: (576, 16) @ (16, 10) |-- (76, 72), data: True |-- (250, 244), data: True |-- (250, 244), data: True |-- (660, 648), data: False |-- (660, 6), data: (660, 18) @ (18, 6) |-- (160, 154), data: True |-- (500, 488), data: False |-- (500, 12), data: (500, 24) @ (24, 12) |-- (250, 238), data: True |-- (250, 238), data: True ----- Solver_atoms: 1 -- 120 / 120 Time (Solver_compr_matrix_reshape): 0.008 Solver_block: 100 / 320 - Time: 1.995 Solver_block: 200 / 320 - Time: 1.993 Solver_block: 300 / 320 - Time: 1.999 Solver_block: 320 / 320 - Time: 0.479 Solver: Calculate X.T @ X and X.T @ y (disp @ compr @ eigvecs).T @ (disp @ compr @ eigvecs): 6.502 --------------------------------- Symfc end -------------------------------- Max drift of force constants: 0.00000000 (xx) 0.00000000 (xx) Permutation basis: 360/360 Permutation basis: 16560/16560 Construct permutation basis matrix. Finding block diagonal structure in projector. Using scipy connected_components. Rank of projector: 1426 Number of blocks in projector: 706 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: 660 Use submatrix version of eigh solver. (1) Block: 500 / 660 (2) Block: 250 / 500 (2) 238 eigenvectors found. (2) Block: 500 / 500 (2) 238 eigenvectors found. (2) Complementary block size: 24 (2) Compute compressed projector. (2) Use standard solver. (2) 12 eigenvectors found. (1) 488 eigenvectors found. (1) Block: 660 / 660 (1) 154 eigenvectors found. (1) Complementary block size: 18 (1) Compute compressed projector. (1) Use standard solver. (1) 6 eigenvectors found. --- Eigsh_solver_block: 2 / 3 --- Block_size: 576 Use submatrix version of eigh solver. (1) Block: 576 / 576 (2) Block: 250 / 576 (2) 244 eigenvectors found. (2) Block: 500 / 576 (2) 244 eigenvectors found. (2) Block: 576 / 576 (2) 72 eigenvectors found. (2) Complementary block size: 16 (2) Compute compressed projector. (2) Use standard solver. (2) 10 eigenvectors found. (1) 570 eigenvectors found. (1) Complementary block size: 6 (1) Compute compressed projector. (1) Use standard solver. (1) 0 eigenvectors found. --- Eigsh_solver_block: 3 / 3 --- Block_size: 190 Use standard eigh solver. Tree of FC basis block matrices: - (1426, 1403), data: False |-- (190, 185), data: True |-- (576, 570), data: False |-- (576, 570), data: False |-- (576, 10), data: (576, 16) @ (16, 10) |-- (76, 72), data: True |-- (250, 244), data: True |-- (250, 244), data: True |-- (660, 648), data: False |-- (660, 6), data: (660, 18) @ (18, 6) |-- (160, 154), data: True |-- (500, 488), data: False |-- (500, 12), data: (500, 24) @ (24, 12) |-- (250, 238), data: True |-- (250, 238), data: True Max drift after symmetrization by symfc projector: 0.00000000 (xx) 0.00000000 (xx) Force constants are written into "force_constants.hdf5". ---------------------------------------------------------------------------- One of the following run modes may be specified for phonon calculations. - Mesh sampling (MESH, --mesh) - Q-points (QPOINTS, --qpoints) - Band structure (BAND, --band) - Animation (ANIME, --anime) - Modulation (MODULATION, --modulation) - Characters of Irreps (IRREPS, --irreps) - Create displacements (CREATE_DISPLACEMENTS, -d) ---------------------------------------------------------------------------- Summary of calculation was written in "phonopy.yaml". -------------------------[time 2026-01-09 01:27:40]------------------------- _ ___ _ __ __| | / _ \ '_ \ / _` | | __/ | | | (_| | \___|_| |_|\__,_| ---------------------------- ------ calculate fc3 ------- ---------------------------- _ _____ _ __ | |__ ___ _ __ ___|___ / _ __ _ _ | '_ \| '_ \ / _ \| '_ \ / _ \ |_ \| '_ \| | | | | |_) | | | | (_) | | | | (_) |__) | |_) | |_| | | .__/|_| |_|\___/|_| |_|\___/____/| .__/ \__, | |_| |_| |___/ 3.23.0 -------------------------[time 2026-01-09 01:27:41]------------------------- 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: P-3c1 (165) ------------------------------ primitive cell ------------------------------ Lattice vectors: a 5.884234410867850 0.000000000000000 0.000000000000000 b -2.942117205433925 5.095896481634118 0.000000000000000 c 0.000000000000000 0.000000000000000 15.116577729999999 Atomic positions (fractional): 1 Sr 0.66666666666667 0.33333333333333 0.97097170328165 87.620 2 Sr 0.66666666666667 0.33333333333333 0.69849362096754 87.620 3 Sr 0.66666666666667 0.33333333333333 0.19849362096754 87.620 4 Sr 0.66666666666667 0.33333333333333 0.47097170328165 87.620 5 Sr 0.33333333333333 0.66666666666667 0.80150637903246 87.620 6 Sr 0.33333333333333 0.66666666666667 0.30150637903245 87.620 7 Sr 0.33333333333333 0.66666666666667 0.52902829671835 87.620 8 Sr 0.33333333333333 0.66666666666667 0.02902829671835 87.620 9 Ta 0.00000000000000 0.00000000000000 0.85136258231837 180.948 10 Ta 0.00000000000000 0.00000000000000 0.64863741768163 180.948 11 Ta 0.00000000000000 0.00000000000000 0.35136258231837 180.948 12 Ta 0.00000000000000 0.00000000000000 0.14863741768163 180.948 13 O 0.24875699534207 0.24875699534207 0.25000000000000 15.999 14 O 0.31238012469004 0.26722468565823 0.59150577465842 15.999 15 O 0.31238012469004 0.04515543903181 0.09150577465842 15.999 16 O 0.73277531434177 0.68761987530996 0.09150577465842 15.999 17 O 0.75124300465793 0.75124300465793 0.75000000000000 15.999 18 O 0.00000000000000 0.75124300465793 0.25000000000000 15.999 19 O 0.95484456096820 0.68761987530996 0.59150577465842 15.999 20 O 0.73277531434177 0.04515543903181 0.59150577465842 15.999 21 O 0.04515543903181 0.73277531434177 0.90849422534158 15.999 22 O 0.24875699534207 0.00000000000000 0.75000000000000 15.999 23 O 0.95484456096820 0.26722468565823 0.09150577465842 15.999 24 O 0.26722468565823 0.95484456096820 0.40849422534158 15.999 25 O 0.04515543903181 0.31238012469004 0.40849422534158 15.999 26 O 0.00000000000000 0.24875699534207 0.75000000000000 15.999 27 O 0.26722468565823 0.31238012469004 0.90849422534158 15.999 28 O 0.68761987530996 0.95484456096820 0.90849422534158 15.999 29 O 0.75124300465793 0.00000000000000 0.25000000000000 15.999 30 O 0.68761987530996 0.73277531434177 0.40849422534158 15.999 -------------------------------- supercell --------------------------------- Lattice vectors: a 11.768468821735700 0.000000000000000 0.000000000000000 b -5.884234410867850 10.191792963268236 0.000000000000000 c 0.000000000000000 0.000000000000000 15.116577729999999 Atomic positions (fractional): 1 Sr 0.33333333333333 0.16666666666667 0.97097170328165 87.620 > 1 2 Sr 0.83333333333333 0.16666666666667 0.97097170328165 87.620 > 1 3 Sr 0.33333333333333 0.66666666666667 0.97097170328165 87.620 > 1 4 Sr 0.83333333333333 0.66666666666667 0.97097170328165 87.620 > 1 5 Sr 0.33333333333333 0.16666666666667 0.69849362096754 87.620 > 5 6 Sr 0.83333333333333 0.16666666666667 0.69849362096754 87.620 > 5 7 Sr 0.33333333333333 0.66666666666667 0.69849362096754 87.620 > 5 8 Sr 0.83333333333333 0.66666666666667 0.69849362096754 87.620 > 5 9 Sr 0.33333333333333 0.16666666666667 0.19849362096754 87.620 > 9 10 Sr 0.83333333333333 0.16666666666667 0.19849362096754 87.620 > 9 11 Sr 0.33333333333333 0.66666666666667 0.19849362096754 87.620 > 9 12 Sr 0.83333333333333 0.66666666666667 0.19849362096754 87.620 > 9 13 Sr 0.33333333333333 0.16666666666667 0.47097170328165 87.620 > 13 14 Sr 0.83333333333333 0.16666666666667 0.47097170328165 87.620 > 13 15 Sr 0.33333333333333 0.66666666666667 0.47097170328165 87.620 > 13 16 Sr 0.83333333333333 0.66666666666667 0.47097170328165 87.620 > 13 17 Sr 0.16666666666667 0.33333333333333 0.80150637903246 87.620 > 17 18 Sr 0.66666666666667 0.33333333333333 0.80150637903246 87.620 > 17 19 Sr 0.16666666666667 0.83333333333333 0.80150637903246 87.620 > 17 20 Sr 0.66666666666667 0.83333333333333 0.80150637903246 87.620 > 17 21 Sr 0.16666666666667 0.33333333333333 0.30150637903245 87.620 > 21 22 Sr 0.66666666666667 0.33333333333333 0.30150637903245 87.620 > 21 23 Sr 0.16666666666667 0.83333333333333 0.30150637903245 87.620 > 21 24 Sr 0.66666666666667 0.83333333333333 0.30150637903245 87.620 > 21 25 Sr 0.16666666666667 0.33333333333333 0.52902829671835 87.620 > 25 26 Sr 0.66666666666667 0.33333333333333 0.52902829671835 87.620 > 25 27 Sr 0.16666666666667 0.83333333333333 0.52902829671835 87.620 > 25 28 Sr 0.66666666666667 0.83333333333333 0.52902829671835 87.620 > 25 29 Sr 0.16666666666667 0.33333333333333 0.02902829671835 87.620 > 29 30 Sr 0.66666666666667 0.33333333333333 0.02902829671835 87.620 > 29 31 Sr 0.16666666666667 0.83333333333333 0.02902829671835 87.620 > 29 32 Sr 0.66666666666667 0.83333333333333 0.02902829671835 87.620 > 29 33 Ta 0.00000000000000 0.00000000000000 0.85136258231837 180.948 > 33 34 Ta 0.50000000000000 0.00000000000000 0.85136258231837 180.948 > 33 35 Ta 0.00000000000000 0.50000000000000 0.85136258231837 180.948 > 33 36 Ta 0.50000000000000 0.50000000000000 0.85136258231837 180.948 > 33 37 Ta 0.00000000000000 0.00000000000000 0.64863741768163 180.948 > 37 38 Ta 0.50000000000000 0.00000000000000 0.64863741768163 180.948 > 37 39 Ta 0.00000000000000 0.50000000000000 0.64863741768163 180.948 > 37 40 Ta 0.50000000000000 0.50000000000000 0.64863741768163 180.948 > 37 41 Ta 0.00000000000000 0.00000000000000 0.35136258231837 180.948 > 41 42 Ta 0.50000000000000 0.00000000000000 0.35136258231837 180.948 > 41 43 Ta 0.00000000000000 0.50000000000000 0.35136258231837 180.948 > 41 44 Ta 0.50000000000000 0.50000000000000 0.35136258231837 180.948 > 41 45 Ta 0.00000000000000 0.00000000000000 0.14863741768163 180.948 > 45 46 Ta 0.50000000000000 0.00000000000000 0.14863741768163 180.948 > 45 47 Ta 0.00000000000000 0.50000000000000 0.14863741768163 180.948 > 45 48 Ta 0.50000000000000 0.50000000000000 0.14863741768163 180.948 > 45 49 O 0.12437849767103 0.12437849767103 0.25000000000000 15.999 > 49 50 O 0.62437849767103 0.12437849767103 0.25000000000000 15.999 > 49 51 O 0.12437849767103 0.62437849767103 0.25000000000000 15.999 > 49 52 O 0.62437849767103 0.62437849767103 0.25000000000000 15.999 > 49 53 O 0.15619006234502 0.13361234282912 0.59150577465842 15.999 > 53 54 O 0.65619006234502 0.13361234282912 0.59150577465842 15.999 > 53 55 O 0.15619006234502 0.63361234282912 0.59150577465842 15.999 > 53 56 O 0.65619006234502 0.63361234282912 0.59150577465842 15.999 > 53 57 O 0.15619006234502 0.02257771951590 0.09150577465842 15.999 > 57 58 O 0.65619006234502 0.02257771951590 0.09150577465842 15.999 > 57 59 O 0.15619006234502 0.52257771951590 0.09150577465842 15.999 > 57 60 O 0.65619006234502 0.52257771951590 0.09150577465842 15.999 > 57 61 O 0.36638765717088 0.34380993765498 0.09150577465842 15.999 > 61 62 O 0.86638765717088 0.34380993765498 0.09150577465842 15.999 > 61 63 O 0.36638765717088 0.84380993765498 0.09150577465842 15.999 > 61 64 O 0.86638765717088 0.84380993765498 0.09150577465842 15.999 > 61 65 O 0.37562150232897 0.37562150232897 0.75000000000000 15.999 > 65 66 O 0.87562150232897 0.37562150232897 0.75000000000000 15.999 > 65 67 O 0.37562150232897 0.87562150232897 0.75000000000000 15.999 > 65 68 O 0.87562150232897 0.87562150232897 0.75000000000000 15.999 > 65 69 O 0.00000000000000 0.37562150232897 0.25000000000000 15.999 > 69 70 O 0.50000000000000 0.37562150232897 0.25000000000000 15.999 > 69 71 O 0.00000000000000 0.87562150232897 0.25000000000000 15.999 > 69 72 O 0.50000000000000 0.87562150232897 0.25000000000000 15.999 > 69 73 O 0.47742228048410 0.34380993765498 0.59150577465842 15.999 > 73 74 O 0.97742228048410 0.34380993765498 0.59150577465842 15.999 > 73 75 O 0.47742228048410 0.84380993765498 0.59150577465842 15.999 > 73 76 O 0.97742228048410 0.84380993765498 0.59150577465842 15.999 > 73 77 O 0.36638765717088 0.02257771951590 0.59150577465842 15.999 > 77 78 O 0.86638765717088 0.02257771951590 0.59150577465842 15.999 > 77 79 O 0.36638765717088 0.52257771951590 0.59150577465842 15.999 > 77 80 O 0.86638765717088 0.52257771951590 0.59150577465842 15.999 > 77 81 O 0.02257771951590 0.36638765717088 0.90849422534158 15.999 > 81 82 O 0.52257771951590 0.36638765717088 0.90849422534158 15.999 > 81 83 O 0.02257771951590 0.86638765717088 0.90849422534158 15.999 > 81 84 O 0.52257771951590 0.86638765717088 0.90849422534158 15.999 > 81 85 O 0.12437849767103 0.00000000000000 0.75000000000000 15.999 > 85 86 O 0.62437849767103 0.00000000000000 0.75000000000000 15.999 > 85 87 O 0.12437849767103 0.50000000000000 0.75000000000000 15.999 > 85 88 O 0.62437849767103 0.50000000000000 0.75000000000000 15.999 > 85 89 O 0.47742228048410 0.13361234282912 0.09150577465842 15.999 > 89 90 O 0.97742228048410 0.13361234282912 0.09150577465842 15.999 > 89 91 O 0.47742228048410 0.63361234282912 0.09150577465842 15.999 > 89 92 O 0.97742228048410 0.63361234282912 0.09150577465842 15.999 > 89 93 O 0.13361234282912 0.47742228048410 0.40849422534158 15.999 > 93 94 O 0.63361234282912 0.47742228048410 0.40849422534158 15.999 > 93 95 O 0.13361234282912 0.97742228048410 0.40849422534158 15.999 > 93 96 O 0.63361234282912 0.97742228048410 0.40849422534158 15.999 > 93 97 O 0.02257771951590 0.15619006234502 0.40849422534158 15.999 > 97 98 O 0.52257771951590 0.15619006234502 0.40849422534158 15.999 > 97 99 O 0.02257771951590 0.65619006234502 0.40849422534158 15.999 > 97 100 O 0.52257771951590 0.65619006234502 0.40849422534158 15.999 > 97 101 O 0.00000000000000 0.12437849767103 0.75000000000000 15.999 > 101 102 O 0.50000000000000 0.12437849767103 0.75000000000000 15.999 > 101 103 O 0.00000000000000 0.62437849767103 0.75000000000000 15.999 > 101 104 O 0.50000000000000 0.62437849767103 0.75000000000000 15.999 > 101 105 O 0.13361234282912 0.15619006234502 0.90849422534158 15.999 > 105 106 O 0.63361234282912 0.15619006234502 0.90849422534158 15.999 > 105 107 O 0.13361234282912 0.65619006234502 0.90849422534158 15.999 > 105 108 O 0.63361234282912 0.65619006234502 0.90849422534158 15.999 > 105 109 O 0.34380993765498 0.47742228048410 0.90849422534158 15.999 > 109 110 O 0.84380993765498 0.47742228048410 0.90849422534158 15.999 > 109 111 O 0.34380993765498 0.97742228048410 0.90849422534158 15.999 > 109 112 O 0.84380993765498 0.97742228048410 0.90849422534158 15.999 > 109 113 O 0.37562150232897 0.00000000000000 0.25000000000000 15.999 > 113 114 O 0.87562150232897 0.00000000000000 0.25000000000000 15.999 > 113 115 O 0.37562150232897 0.50000000000000 0.25000000000000 15.999 > 113 116 O 0.87562150232897 0.50000000000000 0.25000000000000 15.999 > 113 117 O 0.34380993765498 0.36638765717088 0.40849422534158 15.999 > 117 118 O 0.84380993765498 0.36638765717088 0.40849422534158 15.999 > 117 119 O 0.34380993765498 0.86638765717088 0.40849422534158 15.999 > 117 120 O 0.84380993765498 0.86638765717088 0.40849422534158 15.999 > 117 ---------------------------------------------------------------------------- NAC parameters were read from "phono3py_mlp_eval_fc3_disp.yaml.xz". --------------------------- Dielectric constant ---------------------------- 3.9291837 -0.0000000 0.0000000 0.0000000 3.9291837 0.0000000 0.0000000 0.0000000 3.7703536 -------------------------- Born effective charges -------------------------- 1 Sr 2.8223090 -0.0404473 -0.0000000 0.0404472 2.8223090 -0.0000000 -0.0000000 0.0000000 2.8356320 2 Sr 2.8296956 0.0127491 -0.0000000 -0.0127491 2.8296956 -0.0000000 -0.0000000 0.0000000 1.7663231 3 Sr 2.8296956 -0.0127491 -0.0000000 0.0127491 2.8296956 -0.0000000 -0.0000000 0.0000000 1.7663231 4 Sr 2.8223090 0.0404473 -0.0000000 -0.0404472 2.8223090 -0.0000000 -0.0000000 0.0000000 2.8356320 5 Sr 2.8296956 -0.0127491 -0.0000000 0.0127491 2.8296956 -0.0000000 -0.0000000 0.0000000 1.7663231 6 Sr 2.8296956 0.0127491 -0.0000000 -0.0127491 2.8296956 -0.0000000 -0.0000000 0.0000000 1.7663231 7 Sr 2.8223090 0.0404473 -0.0000000 -0.0404472 2.8223090 -0.0000000 -0.0000000 0.0000000 2.8356320 8 Sr 2.8223090 -0.0404473 -0.0000000 0.0404472 2.8223090 -0.0000000 -0.0000000 0.0000000 2.8356320 9 Ta 4.9199825 -0.0787129 -0.0000000 0.0787129 4.9199825 -0.0000000 -0.0000000 0.0000000 5.3022440 10 Ta 4.9199825 0.0787129 -0.0000000 -0.0787129 4.9199825 -0.0000000 -0.0000000 0.0000000 5.3022440 11 Ta 4.9199825 0.0787129 -0.0000000 -0.0787129 4.9199825 -0.0000000 -0.0000000 0.0000000 5.3022440 12 Ta 4.9199825 -0.0787129 -0.0000000 0.0787129 4.9199825 -0.0000000 -0.0000000 0.0000000 5.3022440 13 O -1.9180760 -0.5592946 0.2426429 -0.5592946 -2.5638938 -0.1400899 0.1762771 -0.1017736 -2.5075858 14 O -2.2565139 -0.8631959 0.4183851 -0.8235926 -2.5504926 0.7528579 0.5217517 0.9526437 -2.0476068 15 O -3.2073987 -0.2745989 0.8611866 -0.3142023 -1.5996078 -0.0140969 1.0858895 -0.0244717 -2.0476068 16 O -1.7465971 -0.5291919 -0.4428016 -0.5687953 -3.0604094 -0.7387611 -0.5641378 -0.9281720 -2.0476068 17 O -1.9180760 -0.5592946 0.2426429 -0.5592946 -2.5638938 -0.1400899 0.1762771 -0.1017736 -2.5075858 18 O -1.9180760 0.5592946 -0.2426429 0.5592946 -2.5638938 -0.1400899 -0.1762771 -0.1017736 -2.5075858 19 O -1.7465971 0.5291919 0.4428016 0.5687953 -3.0604094 -0.7387611 0.5641378 -0.9281720 -2.0476068 20 O -3.2073987 0.2745989 -0.8611866 0.3142023 -1.5996078 -0.0140969 -1.0858895 -0.0244717 -2.0476068 21 O -2.2565139 0.8631959 -0.4183851 0.8235926 -2.5504926 0.7528579 -0.5217517 0.9526437 -2.0476068 22 O -2.8868027 0.0000000 0.0000000 0.0000000 -1.5951671 0.2801798 -0.0000000 0.2035473 -2.5075858 23 O -2.2565139 0.8631959 -0.4183851 0.8235926 -2.5504926 0.7528579 -0.5217517 0.9526437 -2.0476068 24 O -3.2073987 0.2745989 -0.8611866 0.3142023 -1.5996078 -0.0140969 -1.0858895 -0.0244717 -2.0476068 25 O -1.7465971 0.5291919 0.4428016 0.5687953 -3.0604094 -0.7387611 0.5641378 -0.9281720 -2.0476068 26 O -1.9180760 0.5592946 -0.2426429 0.5592946 -2.5638938 -0.1400899 -0.1762771 -0.1017736 -2.5075858 27 O -1.7465971 -0.5291919 -0.4428016 -0.5687953 -3.0604094 -0.7387611 -0.5641378 -0.9281720 -2.0476068 28 O -3.2073987 -0.2745989 0.8611866 -0.3142023 -1.5996078 -0.0140969 1.0858895 -0.0244717 -2.0476068 29 O -2.8868027 0.0000000 0.0000000 0.0000000 -1.5951671 0.2801798 -0.0000000 0.2035473 -2.5075858 30 O -2.2565139 -0.8631959 0.4183851 -0.8235926 -2.5504926 0.7528579 0.5217517 0.9526437 -2.0476068 ---------------------------------------------------------------------------- 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[ 5, 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[ 33, x, x ] using numpy.linalg.pinv. Displacements (in Angstrom): [ 0.0100 0.0000 0.0000] [-0.0100 0.0000 0.0000] [ 0.0000 0.0000 0.0100] [ 0.0000 0.0000 -0.0100] Computing fc3[ 49, x, x ] using numpy.linalg.pinv. Displacements (in Angstrom): [ 0.0100 0.0000 0.0000] [-0.0100 0.0000 0.0000] [ 0.0000 0.0000 0.0100] [ 0.0000 0.0000 -0.0100] Computing fc3[ 53, 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: 0.00000003 (xxx) 0.00000003 (xxx) 0.00000003 (xxx) fc3 was written into "fc3.hdf5". Max drift of fc2: 0.00000004 (yx) 0.00000004 (yx) 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 01:28:01]------------------------- _ ___ _ __ __| | / _ \ '_ \ / _` | | __/ | | | (_| | \___|_| |_|\__,_| ---------------------------- ------ calculate LTC ------- ---------------------------- _ _____ _ __ | |__ ___ _ __ ___|___ / _ __ _ _ | '_ \| '_ \ / _ \| '_ \ / _ \ |_ \| '_ \| | | | | |_) | | | | (_) | | | | (_) |__) | |_) | |_| | | .__/|_| |_|\___/|_| |_|\___/____/| .__/ \__, | |_| |_| |___/ 3.23.0 -------------------------[time 2026-01-09 01:28:01]------------------------- 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: P-3c1 (165) ------------------------------ primitive cell ------------------------------ Lattice vectors: a 5.884234410867850 0.000000000000000 0.000000000000000 b -2.942117205433925 5.095896481634118 0.000000000000000 c 0.000000000000000 0.000000000000000 15.116577729999999 Atomic positions (fractional): 1 Sr 0.66666666666667 0.33333333333333 0.97097170328165 87.620 2 Sr 0.66666666666667 0.33333333333333 0.69849362096754 87.620 3 Sr 0.66666666666667 0.33333333333333 0.19849362096754 87.620 4 Sr 0.66666666666667 0.33333333333333 0.47097170328165 87.620 5 Sr 0.33333333333333 0.66666666666667 0.80150637903246 87.620 6 Sr 0.33333333333333 0.66666666666667 0.30150637903245 87.620 7 Sr 0.33333333333333 0.66666666666667 0.52902829671835 87.620 8 Sr 0.33333333333333 0.66666666666667 0.02902829671835 87.620 9 Ta 0.00000000000000 0.00000000000000 0.85136258231837 180.948 10 Ta 0.00000000000000 0.00000000000000 0.64863741768163 180.948 11 Ta 0.00000000000000 0.00000000000000 0.35136258231837 180.948 12 Ta 0.00000000000000 0.00000000000000 0.14863741768163 180.948 13 O 0.24875699534207 0.24875699534207 0.25000000000000 15.999 14 O 0.31238012469004 0.26722468565823 0.59150577465842 15.999 15 O 0.31238012469004 0.04515543903181 0.09150577465842 15.999 16 O 0.73277531434177 0.68761987530996 0.09150577465842 15.999 17 O 0.75124300465793 0.75124300465793 0.75000000000000 15.999 18 O 0.00000000000000 0.75124300465793 0.25000000000000 15.999 19 O 0.95484456096820 0.68761987530996 0.59150577465842 15.999 20 O 0.73277531434177 0.04515543903181 0.59150577465842 15.999 21 O 0.04515543903181 0.73277531434177 0.90849422534158 15.999 22 O 0.24875699534207 0.00000000000000 0.75000000000000 15.999 23 O 0.95484456096820 0.26722468565823 0.09150577465842 15.999 24 O 0.26722468565823 0.95484456096820 0.40849422534158 15.999 25 O 0.04515543903181 0.31238012469004 0.40849422534158 15.999 26 O 0.00000000000000 0.24875699534207 0.75000000000000 15.999 27 O 0.26722468565823 0.31238012469004 0.90849422534158 15.999 28 O 0.68761987530996 0.95484456096820 0.90849422534158 15.999 29 O 0.75124300465793 0.00000000000000 0.25000000000000 15.999 30 O 0.68761987530996 0.73277531434177 0.40849422534158 15.999 -------------------------------- supercell --------------------------------- Lattice vectors: a 11.768468821735700 0.000000000000000 0.000000000000000 b -5.884234410867850 10.191792963268236 0.000000000000000 c 0.000000000000000 0.000000000000000 15.116577729999999 Atomic positions (fractional): 1 Sr 0.33333333333333 0.16666666666667 0.97097170328165 87.620 > 1 2 Sr 0.83333333333333 0.16666666666667 0.97097170328165 87.620 > 1 3 Sr 0.33333333333333 0.66666666666667 0.97097170328165 87.620 > 1 4 Sr 0.83333333333333 0.66666666666667 0.97097170328165 87.620 > 1 5 Sr 0.33333333333333 0.16666666666667 0.69849362096754 87.620 > 5 6 Sr 0.83333333333333 0.16666666666667 0.69849362096754 87.620 > 5 7 Sr 0.33333333333333 0.66666666666667 0.69849362096754 87.620 > 5 8 Sr 0.83333333333333 0.66666666666667 0.69849362096754 87.620 > 5 9 Sr 0.33333333333333 0.16666666666667 0.19849362096754 87.620 > 9 10 Sr 0.83333333333333 0.16666666666667 0.19849362096754 87.620 > 9 11 Sr 0.33333333333333 0.66666666666667 0.19849362096754 87.620 > 9 12 Sr 0.83333333333333 0.66666666666667 0.19849362096754 87.620 > 9 13 Sr 0.33333333333333 0.16666666666667 0.47097170328165 87.620 > 13 14 Sr 0.83333333333333 0.16666666666667 0.47097170328165 87.620 > 13 15 Sr 0.33333333333333 0.66666666666667 0.47097170328165 87.620 > 13 16 Sr 0.83333333333333 0.66666666666667 0.47097170328165 87.620 > 13 17 Sr 0.16666666666667 0.33333333333333 0.80150637903246 87.620 > 17 18 Sr 0.66666666666667 0.33333333333333 0.80150637903246 87.620 > 17 19 Sr 0.16666666666667 0.83333333333333 0.80150637903246 87.620 > 17 20 Sr 0.66666666666667 0.83333333333333 0.80150637903246 87.620 > 17 21 Sr 0.16666666666667 0.33333333333333 0.30150637903245 87.620 > 21 22 Sr 0.66666666666667 0.33333333333333 0.30150637903245 87.620 > 21 23 Sr 0.16666666666667 0.83333333333333 0.30150637903245 87.620 > 21 24 Sr 0.66666666666667 0.83333333333333 0.30150637903245 87.620 > 21 25 Sr 0.16666666666667 0.33333333333333 0.52902829671835 87.620 > 25 26 Sr 0.66666666666667 0.33333333333333 0.52902829671835 87.620 > 25 27 Sr 0.16666666666667 0.83333333333333 0.52902829671835 87.620 > 25 28 Sr 0.66666666666667 0.83333333333333 0.52902829671835 87.620 > 25 29 Sr 0.16666666666667 0.33333333333333 0.02902829671835 87.620 > 29 30 Sr 0.66666666666667 0.33333333333333 0.02902829671835 87.620 > 29 31 Sr 0.16666666666667 0.83333333333333 0.02902829671835 87.620 > 29 32 Sr 0.66666666666667 0.83333333333333 0.02902829671835 87.620 > 29 33 Ta 0.00000000000000 0.00000000000000 0.85136258231837 180.948 > 33 34 Ta 0.50000000000000 0.00000000000000 0.85136258231837 180.948 > 33 35 Ta 0.00000000000000 0.50000000000000 0.85136258231837 180.948 > 33 36 Ta 0.50000000000000 0.50000000000000 0.85136258231837 180.948 > 33 37 Ta 0.00000000000000 0.00000000000000 0.64863741768163 180.948 > 37 38 Ta 0.50000000000000 0.00000000000000 0.64863741768163 180.948 > 37 39 Ta 0.00000000000000 0.50000000000000 0.64863741768163 180.948 > 37 40 Ta 0.50000000000000 0.50000000000000 0.64863741768163 180.948 > 37 41 Ta 0.00000000000000 0.00000000000000 0.35136258231837 180.948 > 41 42 Ta 0.50000000000000 0.00000000000000 0.35136258231837 180.948 > 41 43 Ta 0.00000000000000 0.50000000000000 0.35136258231837 180.948 > 41 44 Ta 0.50000000000000 0.50000000000000 0.35136258231837 180.948 > 41 45 Ta 0.00000000000000 0.00000000000000 0.14863741768163 180.948 > 45 46 Ta 0.50000000000000 0.00000000000000 0.14863741768163 180.948 > 45 47 Ta 0.00000000000000 0.50000000000000 0.14863741768163 180.948 > 45 48 Ta 0.50000000000000 0.50000000000000 0.14863741768163 180.948 > 45 49 O 0.12437849767103 0.12437849767103 0.25000000000000 15.999 > 49 50 O 0.62437849767103 0.12437849767103 0.25000000000000 15.999 > 49 51 O 0.12437849767103 0.62437849767103 0.25000000000000 15.999 > 49 52 O 0.62437849767103 0.62437849767103 0.25000000000000 15.999 > 49 53 O 0.15619006234502 0.13361234282912 0.59150577465842 15.999 > 53 54 O 0.65619006234502 0.13361234282912 0.59150577465842 15.999 > 53 55 O 0.15619006234502 0.63361234282912 0.59150577465842 15.999 > 53 56 O 0.65619006234502 0.63361234282912 0.59150577465842 15.999 > 53 57 O 0.15619006234502 0.02257771951590 0.09150577465842 15.999 > 57 58 O 0.65619006234502 0.02257771951590 0.09150577465842 15.999 > 57 59 O 0.15619006234502 0.52257771951590 0.09150577465842 15.999 > 57 60 O 0.65619006234502 0.52257771951590 0.09150577465842 15.999 > 57 61 O 0.36638765717088 0.34380993765498 0.09150577465842 15.999 > 61 62 O 0.86638765717088 0.34380993765498 0.09150577465842 15.999 > 61 63 O 0.36638765717088 0.84380993765498 0.09150577465842 15.999 > 61 64 O 0.86638765717088 0.84380993765498 0.09150577465842 15.999 > 61 65 O 0.37562150232897 0.37562150232897 0.75000000000000 15.999 > 65 66 O 0.87562150232897 0.37562150232897 0.75000000000000 15.999 > 65 67 O 0.37562150232897 0.87562150232897 0.75000000000000 15.999 > 65 68 O 0.87562150232897 0.87562150232897 0.75000000000000 15.999 > 65 69 O 0.00000000000000 0.37562150232897 0.25000000000000 15.999 > 69 70 O 0.50000000000000 0.37562150232897 0.25000000000000 15.999 > 69 71 O 0.00000000000000 0.87562150232897 0.25000000000000 15.999 > 69 72 O 0.50000000000000 0.87562150232897 0.25000000000000 15.999 > 69 73 O 0.47742228048410 0.34380993765498 0.59150577465842 15.999 > 73 74 O 0.97742228048410 0.34380993765498 0.59150577465842 15.999 > 73 75 O 0.47742228048410 0.84380993765498 0.59150577465842 15.999 > 73 76 O 0.97742228048410 0.84380993765498 0.59150577465842 15.999 > 73 77 O 0.36638765717088 0.02257771951590 0.59150577465842 15.999 > 77 78 O 0.86638765717088 0.02257771951590 0.59150577465842 15.999 > 77 79 O 0.36638765717088 0.52257771951590 0.59150577465842 15.999 > 77 80 O 0.86638765717088 0.52257771951590 0.59150577465842 15.999 > 77 81 O 0.02257771951590 0.36638765717088 0.90849422534158 15.999 > 81 82 O 0.52257771951590 0.36638765717088 0.90849422534158 15.999 > 81 83 O 0.02257771951590 0.86638765717088 0.90849422534158 15.999 > 81 84 O 0.52257771951590 0.86638765717088 0.90849422534158 15.999 > 81 85 O 0.12437849767103 0.00000000000000 0.75000000000000 15.999 > 85 86 O 0.62437849767103 0.00000000000000 0.75000000000000 15.999 > 85 87 O 0.12437849767103 0.50000000000000 0.75000000000000 15.999 > 85 88 O 0.62437849767103 0.50000000000000 0.75000000000000 15.999 > 85 89 O 0.47742228048410 0.13361234282912 0.09150577465842 15.999 > 89 90 O 0.97742228048410 0.13361234282912 0.09150577465842 15.999 > 89 91 O 0.47742228048410 0.63361234282912 0.09150577465842 15.999 > 89 92 O 0.97742228048410 0.63361234282912 0.09150577465842 15.999 > 89 93 O 0.13361234282912 0.47742228048410 0.40849422534158 15.999 > 93 94 O 0.63361234282912 0.47742228048410 0.40849422534158 15.999 > 93 95 O 0.13361234282912 0.97742228048410 0.40849422534158 15.999 > 93 96 O 0.63361234282912 0.97742228048410 0.40849422534158 15.999 > 93 97 O 0.02257771951590 0.15619006234502 0.40849422534158 15.999 > 97 98 O 0.52257771951590 0.15619006234502 0.40849422534158 15.999 > 97 99 O 0.02257771951590 0.65619006234502 0.40849422534158 15.999 > 97 100 O 0.52257771951590 0.65619006234502 0.40849422534158 15.999 > 97 101 O 0.00000000000000 0.12437849767103 0.75000000000000 15.999 > 101 102 O 0.50000000000000 0.12437849767103 0.75000000000000 15.999 > 101 103 O 0.00000000000000 0.62437849767103 0.75000000000000 15.999 > 101 104 O 0.50000000000000 0.62437849767103 0.75000000000000 15.999 > 101 105 O 0.13361234282912 0.15619006234502 0.90849422534158 15.999 > 105 106 O 0.63361234282912 0.15619006234502 0.90849422534158 15.999 > 105 107 O 0.13361234282912 0.65619006234502 0.90849422534158 15.999 > 105 108 O 0.63361234282912 0.65619006234502 0.90849422534158 15.999 > 105 109 O 0.34380993765498 0.47742228048410 0.90849422534158 15.999 > 109 110 O 0.84380993765498 0.47742228048410 0.90849422534158 15.999 > 109 111 O 0.34380993765498 0.97742228048410 0.90849422534158 15.999 > 109 112 O 0.84380993765498 0.97742228048410 0.90849422534158 15.999 > 109 113 O 0.37562150232897 0.00000000000000 0.25000000000000 15.999 > 113 114 O 0.87562150232897 0.00000000000000 0.25000000000000 15.999 > 113 115 O 0.37562150232897 0.50000000000000 0.25000000000000 15.999 > 113 116 O 0.87562150232897 0.50000000000000 0.25000000000000 15.999 > 113 117 O 0.34380993765498 0.36638765717088 0.40849422534158 15.999 > 117 118 O 0.84380993765498 0.36638765717088 0.40849422534158 15.999 > 117 119 O 0.34380993765498 0.86638765717088 0.40849422534158 15.999 > 117 120 O 0.84380993765498 0.86638765717088 0.40849422534158 15.999 > 117 ---------------------------------------------------------------------------- NAC parameters were read from "phono3py.yaml". --------------------------- Dielectric constant ---------------------------- 3.9291837 -0.0000000 0.0000000 0.0000000 3.9291837 0.0000000 0.0000000 0.0000000 3.7703536 -------------------------- Born effective charges -------------------------- 1 Sr 2.8223090 -0.0404473 -0.0000000 0.0404472 2.8223090 -0.0000000 -0.0000000 0.0000000 2.8356320 2 Sr 2.8296956 0.0127491 -0.0000000 -0.0127491 2.8296956 -0.0000000 -0.0000000 0.0000000 1.7663231 3 Sr 2.8296956 -0.0127491 -0.0000000 0.0127491 2.8296956 -0.0000000 -0.0000000 0.0000000 1.7663231 4 Sr 2.8223090 0.0404473 -0.0000000 -0.0404472 2.8223090 -0.0000000 -0.0000000 0.0000000 2.8356320 5 Sr 2.8296956 -0.0127491 -0.0000000 0.0127491 2.8296956 -0.0000000 -0.0000000 0.0000000 1.7663231 6 Sr 2.8296956 0.0127491 -0.0000000 -0.0127491 2.8296956 -0.0000000 -0.0000000 0.0000000 1.7663231 7 Sr 2.8223090 0.0404473 -0.0000000 -0.0404472 2.8223090 -0.0000000 -0.0000000 0.0000000 2.8356320 8 Sr 2.8223090 -0.0404473 -0.0000000 0.0404472 2.8223090 -0.0000000 -0.0000000 0.0000000 2.8356320 9 Ta 4.9199825 -0.0787129 -0.0000000 0.0787129 4.9199825 -0.0000000 -0.0000000 0.0000000 5.3022440 10 Ta 4.9199825 0.0787129 -0.0000000 -0.0787129 4.9199825 -0.0000000 -0.0000000 0.0000000 5.3022440 11 Ta 4.9199825 0.0787129 -0.0000000 -0.0787129 4.9199825 -0.0000000 -0.0000000 0.0000000 5.3022440 12 Ta 4.9199825 -0.0787129 -0.0000000 0.0787129 4.9199825 -0.0000000 -0.0000000 0.0000000 5.3022440 13 O -1.9180760 -0.5592946 0.2426429 -0.5592946 -2.5638938 -0.1400899 0.1762771 -0.1017736 -2.5075858 14 O -2.2565139 -0.8631959 0.4183851 -0.8235926 -2.5504926 0.7528579 0.5217517 0.9526437 -2.0476068 15 O -3.2073987 -0.2745989 0.8611866 -0.3142023 -1.5996078 -0.0140969 1.0858895 -0.0244717 -2.0476068 16 O -1.7465971 -0.5291919 -0.4428016 -0.5687953 -3.0604094 -0.7387611 -0.5641378 -0.9281720 -2.0476068 17 O -1.9180760 -0.5592946 0.2426429 -0.5592946 -2.5638938 -0.1400899 0.1762771 -0.1017736 -2.5075858 18 O -1.9180760 0.5592946 -0.2426429 0.5592946 -2.5638938 -0.1400899 -0.1762771 -0.1017736 -2.5075858 19 O -1.7465971 0.5291919 0.4428016 0.5687953 -3.0604094 -0.7387611 0.5641378 -0.9281720 -2.0476068 20 O -3.2073987 0.2745989 -0.8611866 0.3142023 -1.5996078 -0.0140969 -1.0858895 -0.0244717 -2.0476068 21 O -2.2565139 0.8631959 -0.4183851 0.8235926 -2.5504926 0.7528579 -0.5217517 0.9526437 -2.0476068 22 O -2.8868027 0.0000000 0.0000000 0.0000000 -1.5951671 0.2801798 -0.0000000 0.2035473 -2.5075858 23 O -2.2565139 0.8631959 -0.4183851 0.8235926 -2.5504926 0.7528579 -0.5217517 0.9526437 -2.0476068 24 O -3.2073987 0.2745989 -0.8611866 0.3142023 -1.5996078 -0.0140969 -1.0858895 -0.0244717 -2.0476068 25 O -1.7465971 0.5291919 0.4428016 0.5687953 -3.0604094 -0.7387611 0.5641378 -0.9281720 -2.0476068 26 O -1.9180760 0.5592946 -0.2426429 0.5592946 -2.5638938 -0.1400899 -0.1762771 -0.1017736 -2.5075858 27 O -1.7465971 -0.5291919 -0.4428016 -0.5687953 -3.0604094 -0.7387611 -0.5641378 -0.9281720 -2.0476068 28 O -3.2073987 -0.2745989 0.8611866 -0.3142023 -1.5996078 -0.0140969 1.0858895 -0.0244717 -2.0476068 29 O -2.8868027 0.0000000 0.0000000 0.0000000 -1.5951671 0.2801798 -0.0000000 0.2035473 -2.5075858 30 O -2.2565139 -0.8631959 0.4183851 -0.8235926 -2.5504926 0.7528579 0.5217517 0.9526437 -2.0476068 ---------------------------------------------------------------------------- fc3 was read from "fc3.hdf5". fc2 was read from "fc2.hdf5". ----------------------------- Force constants ------------------------------ Max drift of fc3: 0.00000003 (xxx) 0.00000003 (xxx) 0.00000003 (xxx) Max drift of fc2: 0.00000000 (xx) 0.00000000 (xx) --------------------------- Calculation settings --------------------------- Non-analytical term correction (NAC): True NAC unit conversion factor: 14.39965 BZ integration: Tetrahedron-method Temperature: 0.0 10.0 20.0 30.0 40.0 ... 1000.0 Cutoff frequency: 0.01 Frequency conversion factor to THz: 15.63330 Length for sampling mesh generation: 50.00 Generating grid system ... [ 10 10 3 ] 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: 0.54, Number of G-points: 311, Lambda: 0.11 Running harmonic phonon calculations... -------------------- Lattice thermal conductivity (RTA) -------------------- ======================= Grid point 0 (1/36) ======================= q-point: ( 0.00 0.00 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 3.67e-09 3.67e-09 3.67e-09 3.67e-09 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 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: 36 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.000 ( 0.000 0.000 0.000) 0.000 0.000 ( 0.000 0.000 0.000) 0.000 0.000 ( 0.000 0.000 0.000) 0.000 1.558 ( 0.000 0.000 0.000) 0.000 1.558 ( 0.000 0.000 0.000) 0.000 1.646 ( 0.000 0.000 0.000) 0.000 1.646 ( 0.000 0.000 0.000) 0.000 2.108 ( 0.000 0.000 0.000) 0.000 2.602 ( 0.000 0.000 0.000) 0.000 2.822 ( 0.000 0.000 0.000) 0.000 2.929 ( 0.000 0.000 0.000) 0.000 2.929 ( 0.000 0.000 0.000) 0.000 3.260 ( 0.000 0.000 0.000) 0.000 3.260 ( 0.000 0.000 0.000) 0.000 3.327 ( 0.000 0.000 0.000) 0.000 3.439 ( 0.000 0.000 0.000) 0.000 3.504 ( 0.000 0.000 0.000) 0.000 3.995 ( 0.000 0.000 0.000) 0.000 3.995 ( 0.000 0.000 0.000) 0.000 4.471 ( 0.000 0.000 0.000) 0.000 4.471 ( 0.000 0.000 0.000) 0.000 4.512 ( 0.000 0.000 0.000) 0.000 4.751 ( 0.000 0.000 0.000) 0.000 4.751 ( 0.000 0.000 0.000) 0.000 4.775 ( 0.000 0.000 0.000) 0.000 4.941 ( 0.000 0.000 0.000) 0.000 5.481 ( 0.000 0.000 0.000) 0.000 5.481 ( 0.000 0.000 0.000) 0.000 5.557 ( 0.000 0.000 0.000) 0.000 5.598 ( 0.000 0.000 0.000) 0.000 5.598 ( 0.000 0.000 0.000) 0.000 5.711 ( 0.000 0.000 0.000) 0.000 5.711 ( 0.000 0.000 0.000) 0.000 5.740 ( 0.000 0.000 0.000) 0.000 5.740 ( 0.000 0.000 0.000) 0.000 6.151 ( 0.000 0.000 0.000) 0.000 6.495 ( 0.000 0.000 0.000) 0.000 6.495 ( 0.000 0.000 0.000) 0.000 6.582 ( 0.000 0.000 0.000) 0.000 6.582 ( 0.000 0.000 0.000) 0.000 6.863 ( 0.000 0.000 0.000) 0.000 7.270 ( 0.000 0.000 0.000) 0.000 7.647 ( 0.000 0.000 0.000) 0.000 7.664 ( 0.000 0.000 0.000) 0.000 7.664 ( 0.000 0.000 0.000) 0.000 7.922 ( 0.000 0.000 0.000) 0.000 7.922 ( 0.000 0.000 0.000) 0.000 8.481 ( 0.000 0.000 0.000) 0.000 8.858 ( 0.000 0.000 0.000) 0.000 8.887 ( 0.000 0.000 0.000) 0.000 9.513 ( 0.000 0.000 0.000) 0.000 9.513 ( 0.000 0.000 0.000) 0.000 10.010 ( 0.000 0.000 0.000) 0.000 10.010 ( 0.000 0.000 0.000) 0.000 10.477 ( 0.000 0.000 0.000) 0.000 10.745 ( 0.000 0.000 0.000) 0.000 10.745 ( 0.000 0.000 0.000) 0.000 10.921 ( 0.000 0.000 0.000) 0.000 10.921 ( 0.000 0.000 0.000) 0.000 10.983 ( 0.000 0.000 0.000) 0.000 10.983 ( 0.000 0.000 0.000) 0.000 11.099 ( 0.000 0.000 0.000) 0.000 11.099 ( 0.000 0.000 0.000) 0.000 12.100 ( 0.000 0.000 0.000) 0.000 12.180 ( 0.000 0.000 0.000) 0.000 12.687 ( 0.000 0.000 0.000) 0.000 13.118 ( 0.000 0.000 0.000) 0.000 13.118 ( 0.000 0.000 0.000) 0.000 13.134 ( 0.000 0.000 0.000) 0.000 13.134 ( 0.000 0.000 0.000) 0.000 15.138 ( 0.000 0.000 0.000) 0.000 15.169 ( 0.000 0.000 0.000) 0.000 15.169 ( 0.000 0.000 0.000) 0.000 15.184 ( 0.000 0.000 0.000) 0.000 15.184 ( 0.000 0.000 0.000) 0.000 17.107 ( 0.000 0.000 0.000) 0.000 17.107 ( 0.000 0.000 0.000) 0.000 17.254 ( 0.000 0.000 0.000) 0.000 17.254 ( 0.000 0.000 0.000) 0.000 17.285 ( 0.000 0.000 0.000) 0.000 17.285 ( 0.000 0.000 0.000) 0.000 17.425 ( 0.000 0.000 0.000) 0.000 17.425 ( 0.000 0.000 0.000) 0.000 18.112 ( 0.000 0.000 0.000) 0.000 18.300 ( 0.000 0.000 0.000) 0.000 18.333 ( 0.000 0.000 0.000) 0.000 21.265 ( 0.000 0.000 0.000) 0.000 22.000 ( 0.000 0.000 0.000) 0.000 22.296 ( 0.000 0.000 0.000) 0.000 22.384 ( 0.000 0.000 0.000) 0.000 ======================= Grid point 1 (2/36) ======================= q-point: ( 0.10 0.00 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 3.67e-09 3.67e-09 3.67e-09 3.67e-09 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 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: 85 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.401 ( 17.214 9.939 -2.540) 20.039 0.528 ( 23.103 13.338 -6.485) 27.454 1.116 ( 45.803 26.444 3.762) 53.023 1.508 ( 1.407 0.812 21.842) 21.903 1.606 ( 4.992 2.882 -14.766) 15.851 1.800 ( 9.077 5.241 -23.212) 25.469 1.885 ( 16.641 9.608 15.876) 24.926 2.040 ( -4.603 -2.658 0.993) 5.407 2.500 ( -8.492 -4.903 -3.148) 10.298 2.770 ( -4.608 -2.660 3.143) 6.180 2.817 ( -7.441 -4.296 12.978) 15.565 2.889 ( -2.588 -1.494 -6.742) 7.374 3.244 ( -4.362 -2.518 1.690) 5.313 3.344 ( -4.405 -2.543 -16.377) 17.149 3.386 ( 2.063 1.191 -4.580) 5.162 3.535 ( -1.083 -0.625 8.541) 8.632 3.562 ( 6.368 3.677 4.217) 8.477 3.843 ( -11.205 -6.469 8.283) 15.363 3.923 ( -5.558 -3.209 -7.649) 9.984 4.485 ( -1.223 -0.706 7.667) 7.796 4.493 ( -1.603 -0.925 -5.471) 5.775 4.558 ( 1.080 0.624 -1.031) 1.618 4.650 ( -4.841 -2.795 -5.470) 7.821 4.653 ( -5.602 -3.235 3.517) 7.363 4.765 ( -1.908 -1.101 0.572) 2.276 4.951 ( 1.146 0.662 1.956) 2.361 5.379 ( -7.140 -4.122 -0.977) 8.303 5.411 ( -10.082 -5.821 1.259) 11.710 5.461 ( -12.070 -6.969 -0.864) 13.964 5.565 ( -6.224 -3.593 0.787) 7.229 5.577 ( -3.182 -1.837 -1.904) 4.138 5.729 ( 2.661 1.536 0.938) 3.212 5.748 ( 5.638 3.255 0.825) 6.563 5.788 ( 1.785 1.031 1.800) 2.736 5.920 ( 4.219 2.436 -2.241) 5.363 6.077 ( -5.119 -2.956 -1.026) 6.000 6.547 ( 4.019 2.321 1.004) 4.749 6.584 ( 0.664 0.383 -0.385) 0.858 6.600 ( 1.776 1.025 0.529) 2.117 6.858 ( -1.520 -0.877 -2.013) 2.671 6.978 ( 8.614 4.973 -0.825) 9.981 7.325 ( 4.255 2.457 0.772) 4.974 7.572 ( -4.916 -2.838 2.737) 6.301 7.684 ( 1.438 0.830 -1.632) 2.328 7.711 ( 2.116 1.222 2.259) 3.328 7.936 ( 1.028 0.594 -1.988) 2.315 8.058 ( 2.195 1.267 -0.663) 2.620 8.346 ( -10.319 -5.958 -0.037) 11.915 8.851 ( -0.305 -0.176 0.317) 0.474 8.893 ( 0.579 0.334 0.023) 0.669 9.522 ( 0.731 0.422 1.367) 1.606 9.527 ( 1.245 0.719 -2.057) 2.510 10.022 ( 0.913 0.527 2.031) 2.289 10.046 ( 2.593 1.497 -2.271) 3.758 10.359 ( -6.870 -3.966 1.969) 8.174 10.694 ( -4.214 -2.433 -2.004) 5.263 10.894 ( 8.980 5.185 1.393) 10.462 10.928 ( 1.179 0.681 -0.255) 1.385 10.981 ( 0.252 0.145 0.759) 0.813 11.001 ( 0.849 0.490 0.385) 1.053 11.090 ( -0.938 -0.542 -0.193) 1.101 11.098 ( 0.900 0.520 -0.337) 1.093 12.010 ( -1.346 -0.777 -2.194) 2.689 12.084 ( 0.579 0.334 0.382) 0.770 12.134 ( -3.773 -2.178 0.182) 4.360 12.584 ( -8.146 -4.703 0.134) 9.408 13.112 ( -0.767 -0.443 -0.251) 0.921 13.117 ( -1.373 -0.793 0.252) 1.605 13.518 ( 28.130 16.241 0.682) 32.489 14.420 ( -2.856 -1.649 -21.854) 22.101 14.750 ( -14.510 -8.377 27.248) 31.987 15.170 ( 0.018 0.010 -0.149) 0.150 15.200 ( -0.562 -0.325 0.809) 1.038 15.225 ( 1.841 1.063 -1.003) 2.351 15.481 ( 11.516 6.648 -5.350) 14.333 16.419 ( -47.123 -27.207 -0.105) 54.414 17.157 ( 4.272 2.467 -0.276) 4.941 17.225 ( 9.724 5.614 -0.896) 11.263 17.292 ( 3.098 1.789 0.554) 3.621 17.301 ( 2.819 1.628 2.448) 4.073 17.318 ( 0.689 0.398 -2.222) 2.360 17.392 ( 0.164 0.095 0.212) 0.285 18.247 ( -4.648 -2.683 0.063) 5.367 18.284 ( -3.852 -2.224 -0.074) 4.449 18.895 ( 39.170 22.615 -0.088) 45.229 20.943 ( -2.471 -1.427 -0.876) 2.985 21.271 ( 0.507 0.293 1.252) 1.382 21.930 ( -5.983 -3.454 -0.046) 6.908 22.272 ( -1.822 -1.052 0.010) 2.104 22.371 ( -1.084 -0.626 -0.010) 1.251 ======================= Grid point 2 (3/36) ======================= q-point: ( 0.20 0.00 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 3.67e-09 3.67e-09 3.67e-09 3.67e-09 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 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: 86 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.760 ( 13.592 7.847 -1.171) 15.738 1.041 ( 21.890 12.638 -5.215) 25.809 1.513 ( 5.543 3.200 12.070) 13.662 1.720 ( 2.813 1.624 2.637) 4.184 1.976 ( 2.660 1.536 -3.901) 4.965 1.982 ( 7.777 4.490 -18.984) 21.001 2.134 ( 18.695 10.793 -7.834) 22.964 2.242 ( 9.738 5.622 10.186) 15.172 2.328 ( 10.125 5.845 10.023) 15.399 2.645 ( -5.057 -2.919 4.306) 7.255 2.690 ( -1.702 -0.983 12.298) 12.454 2.828 ( -2.616 -1.510 -8.468) 8.990 3.034 ( -13.349 -7.707 -0.388) 15.418 3.235 ( -1.908 -1.102 -10.707) 10.931 3.480 ( -3.742 -2.160 10.078) 10.965 3.488 ( 4.158 2.401 -19.610) 20.189 3.560 ( -12.810 -7.396 9.029) 17.330 3.697 ( -2.616 -1.510 -0.400) 3.047 3.839 ( 5.838 3.370 5.362) 8.613 4.240 ( -17.285 -9.979 -6.622) 21.028 4.324 ( -10.808 -6.240 6.497) 14.070 4.500 ( -4.241 -2.449 -2.821) 5.651 4.587 ( -1.645 -0.950 6.271) 6.553 4.657 ( -1.807 -1.043 -2.454) 3.221 4.694 ( -4.342 -2.507 -1.866) 5.350 4.995 ( 2.356 1.360 2.166) 3.478 5.093 ( -14.671 -8.470 1.330) 16.992 5.116 ( -15.156 -8.750 -1.346) 17.553 5.232 ( -6.701 -3.869 -0.809) 7.780 5.421 ( -3.052 -1.762 0.934) 3.646 5.572 ( -0.100 -0.058 -3.735) 3.737 5.683 ( -6.546 -3.779 2.842) 8.075 5.862 ( 4.082 2.357 4.383) 6.437 5.884 ( 6.024 3.478 1.818) 7.189 6.003 ( -0.546 -0.315 -4.139) 4.187 6.015 ( 3.975 2.295 -3.057) 5.515 6.570 ( -0.818 -0.472 3.426) 3.554 6.615 ( 1.497 0.864 -1.594) 2.352 6.734 ( 8.167 4.715 0.422) 9.440 6.804 ( -3.044 -1.758 -3.807) 5.181 7.184 ( 8.569 4.947 -2.283) 10.154 7.410 ( -4.411 -2.547 8.154) 9.615 7.449 ( 1.561 0.901 -1.478) 2.331 7.709 ( 0.335 0.193 -2.388) 2.419 7.755 ( 1.846 1.066 2.362) 3.182 7.959 ( 0.714 0.412 -2.216) 2.365 8.092 ( -10.785 -6.227 -0.351) 12.459 8.113 ( 2.065 1.192 -1.013) 2.591 8.862 ( 1.533 0.885 0.834) 1.957 8.915 ( 1.370 0.791 -0.131) 1.588 9.540 ( 0.662 0.382 2.127) 2.260 9.570 ( 2.469 1.426 -3.956) 4.876 10.041 ( 0.524 0.302 4.466) 4.507 10.107 ( 1.435 0.829 -5.186) 5.445 10.239 ( -2.518 -1.454 6.011) 6.677 10.588 ( -4.207 -2.429 -4.066) 6.335 10.947 ( -0.945 -0.546 -0.753) 1.326 10.969 ( 0.515 0.297 0.639) 0.873 11.037 ( 3.230 1.865 0.074) 3.730 11.070 ( -0.025 -0.014 -0.203) 0.205 11.076 ( 2.952 1.704 -1.019) 3.558 11.163 ( 6.755 3.900 2.678) 8.246 11.940 ( -5.509 -3.180 -2.992) 7.030 12.048 ( -2.731 -1.577 0.171) 3.159 12.115 ( -0.380 -0.219 0.955) 1.051 12.385 ( -7.072 -4.083 0.384) 8.175 13.078 ( -1.945 -1.123 0.361) 2.274 13.082 ( -1.706 -0.985 -0.327) 1.997 14.093 ( -20.680 -11.940 -9.879) 25.842 14.124 ( 18.192 10.503 5.660) 21.756 14.709 ( 6.048 3.492 12.077) 13.951 15.023 ( -20.082 -11.594 -7.534) 24.382 15.175 ( -0.188 -0.109 -0.176) 0.280 15.182 ( -0.883 -0.510 0.108) 1.026 15.690 ( 7.336 4.235 -1.160) 8.549 15.772 ( -4.213 -2.432 1.296) 5.034 17.284 ( 6.102 3.523 0.029) 7.046 17.284 ( -1.234 -0.712 0.671) 1.575 17.356 ( 1.395 0.806 -1.202) 2.010 17.423 ( 6.093 3.518 -0.342) 7.044 17.430 ( 4.176 2.411 2.486) 5.425 17.528 ( 15.307 8.838 -2.081) 17.797 18.099 ( -8.088 -4.670 0.667) 9.363 18.201 ( -2.347 -1.355 -0.415) 2.742 19.602 ( 22.605 13.051 -0.311) 26.104 20.852 ( -5.620 -3.245 -0.751) 6.533 21.287 ( 0.879 0.507 1.559) 1.860 21.748 ( -9.502 -5.486 -0.259) 10.975 22.233 ( -1.307 -0.754 0.067) 1.510 22.340 ( -1.568 -0.906 -0.057) 1.812 ======================= Grid point 3 (4/36) ======================= q-point: ( 0.30 0.00 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 3.67e-09 3.67e-09 3.67e-09 3.67e-09 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 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: 85 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.947 ( 0.974 0.562 -0.343) 1.176 1.491 ( 16.494 9.523 -5.230) 19.751 1.688 ( 9.900 5.715 3.690) 12.012 1.716 ( -2.475 -1.429 3.064) 4.190 1.976 ( -4.243 -2.449 -4.926) 6.947 2.150 ( 10.673 6.162 5.131) 13.350 2.172 ( 4.151 2.397 -13.224) 14.066 2.284 ( -2.960 -1.709 8.868) 9.503 2.472 ( -6.547 -3.780 4.578) 8.838 2.721 ( -4.137 -2.389 1.641) 5.052 2.746 ( -2.439 -1.408 -5.438) 6.124 2.751 ( -3.628 -2.095 -0.188) 4.193 3.035 ( 14.418 8.324 9.620) 19.228 3.222 ( -0.457 -0.264 -6.280) 6.302 3.333 ( -4.131 -2.385 6.088) 7.734 3.401 ( 2.280 1.316 4.590) 5.292 3.510 ( -3.958 -2.285 -7.171) 8.504 3.554 ( -4.989 -2.881 -11.461) 12.828 3.857 ( -14.059 -8.117 -3.603) 16.629 4.063 ( 2.158 1.246 4.654) 5.279 4.111 ( -0.014 -0.008 7.945) 7.945 4.279 ( -14.431 -8.332 -4.244) 17.196 4.505 ( -8.299 -4.792 1.201) 9.658 4.536 ( -2.857 -1.650 6.573) 7.354 4.583 ( -4.025 -2.324 -7.135) 8.515 4.821 ( -9.947 -5.743 -2.278) 11.710 4.912 ( -2.607 -1.505 1.478) 3.353 5.049 ( 2.368 1.367 3.125) 4.152 5.114 ( -3.666 -2.116 0.439) 4.255 5.406 ( 0.763 0.440 -1.128) 1.431 5.503 ( -8.186 -4.726 3.448) 10.061 5.562 ( -0.855 -0.494 -3.031) 3.188 5.948 ( 3.163 1.826 5.631) 6.712 6.014 ( 5.396 3.115 0.116) 6.232 6.021 ( 1.472 0.850 -4.865) 5.153 6.093 ( 2.890 1.669 -1.790) 3.787 6.549 ( -0.665 -0.384 3.728) 3.806 6.601 ( -3.876 -2.238 -5.452) 7.054 6.756 ( -0.176 -0.102 -1.794) 1.806 6.914 ( 7.290 4.209 1.312) 8.519 7.228 ( -8.289 -4.786 5.532) 11.055 7.338 ( 4.710 2.719 -2.838) 6.134 7.554 ( 4.789 2.765 2.149) 5.933 7.685 ( -2.517 -1.453 -2.874) 4.087 7.795 ( 1.569 0.906 1.443) 2.316 7.879 ( -6.535 -3.773 3.008) 8.124 7.978 ( 0.080 0.046 -4.398) 4.399 8.138 ( 0.117 0.068 -1.211) 1.219 8.917 ( 2.966 1.713 1.196) 3.628 8.951 ( 1.645 0.950 -0.318) 1.926 9.546 ( -0.168 -0.097 2.197) 2.206 9.636 ( 3.312 1.912 -4.983) 6.281 10.040 ( -0.505 -0.292 5.401) 5.432 10.067 ( -3.368 -1.945 -0.794) 3.969 10.272 ( 3.479 2.009 2.647) 4.811 10.528 ( -1.049 -0.606 -4.961) 5.107 10.900 ( -2.439 -1.408 -2.734) 3.925 10.994 ( 1.781 1.028 1.634) 2.626 11.053 ( -0.197 -0.113 1.619) 1.635 11.103 ( 0.534 0.308 -1.827) 1.928 11.177 ( 7.124 4.113 0.061) 8.227 11.331 ( 6.668 3.850 2.019) 7.959 11.782 ( -7.459 -4.306 -1.057) 8.677 11.976 ( -9.953 -5.746 1.302) 11.566 12.009 ( -1.093 -0.631 -0.743) 1.465 12.341 ( 1.147 0.662 0.001) 1.324 13.036 ( -1.674 -0.967 0.119) 1.937 13.044 ( -1.457 -0.841 -0.069) 1.683 13.643 ( -17.859 -10.311 -2.462) 20.768 14.000 ( -21.203 -12.242 3.663) 24.756 14.875 ( 7.516 4.339 2.659) 9.077 14.923 ( 8.113 4.684 -3.614) 10.041 15.164 ( -0.603 -0.348 0.177) 0.719 15.176 ( 0.293 0.169 -0.443) 0.557 15.825 ( 4.733 2.733 0.424) 5.482 15.871 ( 7.348 4.242 -0.398) 8.494 17.263 ( -0.342 -0.198 1.224) 1.286 17.329 ( -0.982 -0.567 -0.609) 1.288 17.447 ( 5.642 3.257 -0.417) 6.528 17.546 ( 4.156 2.400 -1.162) 4.938 17.552 ( 5.785 3.340 2.747) 7.223 17.857 ( 1.960 1.131 -7.643) 7.971 17.939 ( 5.647 3.261 6.389) 9.129 18.219 ( 4.161 2.402 -0.455) 4.826 19.929 ( 6.996 4.039 -0.648) 8.104 20.690 ( -8.428 -4.866 0.014) 9.731 21.308 ( 0.934 0.539 1.143) 1.572 21.535 ( -8.471 -4.891 -0.425) 9.791 22.219 ( -0.018 -0.010 0.109) 0.111 22.306 ( -1.310 -0.756 -0.104) 1.516 ======================= Grid point 4 (5/36) ======================= q-point: ( 0.40 0.00 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 3.67e-09 3.67e-09 3.67e-09 3.67e-09 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 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: 86 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.798 ( -11.332 -6.543 -0.203) 13.087 1.599 ( -6.712 -3.875 2.284) 8.080 1.721 ( 3.326 1.920 -5.472) 6.685 1.915 ( 5.863 3.385 5.531) 8.743 1.994 ( 8.209 4.739 -4.875) 10.659 2.186 ( -4.140 -2.390 3.999) 6.233 2.244 ( -1.648 -0.952 -8.305) 8.520 2.342 ( -0.806 -0.465 -0.586) 1.100 2.442 ( 13.623 7.865 9.688) 18.475 2.636 ( 2.178 1.258 -1.554) 2.957 2.639 ( -6.790 -3.920 -2.130) 8.125 2.752 ( -1.622 -0.936 -0.988) 2.117 2.982 ( -6.689 -3.862 8.525) 11.504 3.186 ( -5.138 -2.966 1.017) 6.019 3.221 ( 0.084 0.048 -0.681) 0.687 3.382 ( -9.425 -5.442 -5.609) 12.244 3.446 ( 0.341 0.197 -2.880) 2.907 3.549 ( -8.196 -4.732 -2.227) 9.722 3.699 ( 0.460 0.266 1.647) 1.730 3.872 ( -11.212 -6.473 0.385) 12.952 4.184 ( 10.948 6.321 0.479) 12.651 4.276 ( 5.466 3.156 1.240) 6.432 4.333 ( -6.492 -3.748 0.843) 7.544 4.526 ( 2.282 1.317 4.606) 5.307 4.545 ( 0.209 0.121 -6.849) 6.854 4.658 ( -4.986 -2.879 -1.264) 5.894 4.878 ( -0.867 -0.501 0.859) 1.319 5.061 ( -1.194 -0.689 0.703) 1.548 5.095 ( 1.125 0.650 2.886) 3.165 5.343 ( -5.568 -3.215 2.846) 7.031 5.411 ( -0.779 -0.450 -0.988) 1.336 5.538 ( -0.926 -0.534 -2.210) 2.455 5.983 ( -0.025 -0.014 1.692) 1.692 6.068 ( 2.338 1.350 -0.718) 2.793 6.109 ( 2.228 1.286 -5.854) 6.394 6.168 ( 4.602 2.657 5.476) 7.631 6.465 ( -7.065 -4.079 -5.872) 10.051 6.550 ( 0.691 0.399 2.419) 2.548 6.777 ( 1.234 0.712 -1.175) 1.846 7.052 ( 4.580 2.645 1.772) 5.578 7.066 ( -5.503 -3.177 3.975) 7.495 7.396 ( 0.698 0.403 -2.519) 2.645 7.614 ( -2.861 -1.652 -1.875) 3.799 7.647 ( 3.120 1.801 1.908) 4.076 7.779 ( -2.671 -1.542 1.581) 3.466 7.824 ( 0.972 0.561 0.404) 1.193 7.981 ( 0.179 0.103 -2.204) 2.213 8.128 ( -0.693 -0.400 -0.847) 1.165 8.978 ( 2.135 1.233 0.845) 2.607 8.983 ( 1.015 0.586 -0.227) 1.194 9.536 ( -0.603 -0.348 1.459) 1.617 9.711 ( 3.019 1.743 -4.188) 5.449 9.994 ( -2.776 -1.603 1.376) 3.488 10.028 ( -0.408 -0.236 3.340) 3.373 10.341 ( 2.244 1.296 0.656) 2.673 10.528 ( 0.567 0.328 -3.066) 3.135 10.851 ( -1.683 -0.972 -1.949) 2.752 11.047 ( 2.634 1.521 2.216) 3.763 11.050 ( -0.098 -0.056 0.836) 0.844 11.110 ( 0.050 0.029 -1.585) 1.586 11.352 ( 8.092 4.672 0.148) 9.344 11.445 ( 3.094 1.786 -0.762) 3.653 11.633 ( -4.976 -2.873 1.102) 5.851 11.746 ( -9.772 -5.642 1.045) 11.332 11.991 ( -0.533 -0.307 -0.464) 0.771 12.360 ( 0.199 0.115 -0.090) 0.247 13.009 ( -0.579 -0.335 -0.050) 0.671 13.021 ( -0.544 -0.314 0.059) 0.631 13.316 ( -10.513 -6.070 -0.640) 12.156 13.587 ( -12.884 -7.438 0.662) 14.892 15.011 ( 3.815 2.202 0.012) 4.405 15.053 ( 2.456 1.418 0.063) 2.837 15.166 ( 0.978 0.565 0.452) 1.216 15.198 ( 1.513 0.874 -0.669) 1.871 15.906 ( 2.356 1.360 0.377) 2.746 16.013 ( 4.520 2.609 -0.478) 5.241 17.280 ( 1.982 1.144 2.093) 3.101 17.306 ( -0.804 -0.464 -1.319) 1.613 17.549 ( 3.156 1.822 2.859) 4.632 17.557 ( -4.270 -2.465 -4.207) 6.481 17.668 ( 3.947 2.279 -0.876) 4.641 17.746 ( -1.865 -1.077 1.967) 2.917 18.246 ( 11.953 6.901 -0.683) 13.819 18.356 ( 6.529 3.770 0.368) 7.548 19.970 ( -1.729 -0.998 -0.781) 2.144 20.498 ( -7.529 -4.347 0.445) 8.705 21.326 ( 0.600 0.346 0.557) 0.889 21.390 ( -4.089 -2.361 -0.292) 4.730 22.225 ( 0.407 0.235 0.079) 0.477 22.283 ( -0.677 -0.391 -0.085) 0.786 ======================= Grid point 5 (6/36) ======================= q-point: (-0.50 0.00 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 3.67e-09 3.67e-09 3.67e-09 3.67e-09 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 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: 48 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.624 ( 0.000 0.000 0.000) 0.000 1.501 ( 0.000 0.000 -0.000) 0.000 1.736 ( 0.000 0.000 0.000) 0.000 1.975 ( -0.000 -0.000 -0.000) 0.000 2.109 ( 0.000 0.000 0.000) 0.000 2.132 ( 0.000 0.000 -0.000) 0.000 2.270 ( 0.000 0.000 -0.000) 0.000 2.305 ( 0.000 0.000 -0.000) 0.000 2.550 ( 0.000 0.000 0.000) 0.000 2.623 ( 0.000 0.000 0.000) 0.000 2.706 ( 0.000 0.000 -0.000) 0.000 2.757 ( 0.000 0.000 -0.000) 0.000 2.867 ( 0.000 0.000 -0.000) 0.000 3.118 ( 0.000 0.000 -0.000) 0.000 3.179 ( 0.000 0.000 -0.000) 0.000 3.304 ( 0.000 0.000 -0.000) 0.000 3.362 ( 0.000 0.000 -0.000) 0.000 3.553 ( -0.000 -0.000 -0.000) 0.000 3.635 ( 0.000 0.000 0.000) 0.000 3.719 ( 0.000 0.000 -0.000) 0.000 4.241 ( 0.000 0.000 -0.000) 0.000 4.344 ( 0.000 0.000 -0.000) 0.000 4.391 ( 0.000 0.000 0.000) 0.000 4.538 ( 0.000 0.000 -0.000) 0.000 4.574 ( 0.000 0.000 0.000) 0.000 4.602 ( 0.000 0.000 -0.000) 0.000 4.869 ( 0.000 0.000 -0.000) 0.000 5.050 ( 0.000 0.000 0.000) 0.000 5.097 ( 0.000 0.000 0.000) 0.000 5.274 ( 0.000 0.000 -0.000) 0.000 5.392 ( 0.000 0.000 -0.000) 0.000 5.528 ( 0.000 0.000 -0.000) 0.000 5.977 ( 0.000 0.000 0.000) 0.000 6.098 ( 0.000 0.000 -0.000) 0.000 6.130 ( 0.000 0.000 -0.000) 0.000 6.273 ( -0.000 -0.000 -0.000) 0.000 6.332 ( 0.000 0.000 0.000) 0.000 6.562 ( 0.000 0.000 0.000) 0.000 6.793 ( 0.000 0.000 0.000) 0.000 7.000 ( 0.000 0.000 -0.000) 0.000 7.107 ( 0.000 0.000 -0.000) 0.000 7.397 ( 0.000 0.000 -0.000) 0.000 7.580 ( 0.000 0.000 0.000) 0.000 7.684 ( 0.000 0.000 0.000) 0.000 7.749 ( 0.000 0.000 -0.000) 0.000 7.836 ( 0.000 0.000 -0.000) 0.000 7.984 ( 0.000 0.000 0.000) 0.000 8.118 ( 0.000 0.000 -0.000) 0.000 8.994 ( 0.000 0.000 -0.000) 0.000 9.003 ( 0.000 0.000 0.000) 0.000 9.527 ( 0.000 0.000 0.000) 0.000 9.752 ( 0.000 0.000 -0.000) 0.000 9.958 ( 0.000 0.000 0.000) 0.000 10.024 ( 0.000 0.000 0.000) 0.000 10.367 ( 0.000 0.000 0.000) 0.000 10.537 ( 0.000 0.000 -0.000) 0.000 10.831 ( 0.000 0.000 -0.000) 0.000 11.049 ( 0.000 0.000 -0.000) 0.000 11.091 ( -0.000 -0.000 -0.000) 0.000 11.102 ( 0.000 0.000 0.000) 0.000 11.471 ( 0.000 0.000 -0.000) 0.000 11.533 ( -0.000 -0.000 0.000) 0.000 11.546 ( 0.000 0.000 -0.000) 0.000 11.581 ( 0.000 0.000 -0.000) 0.000 11.985 ( 0.000 0.000 0.000) 0.000 12.359 ( 0.000 0.000 -0.000) 0.000 13.006 ( 0.000 0.000 0.000) 0.000 13.016 ( 0.000 0.000 0.000) 0.000 13.190 ( 0.000 0.000 -0.000) 0.000 13.441 ( 0.000 0.000 -0.000) 0.000 15.048 ( 0.000 0.000 0.000) 0.000 15.073 ( 0.000 0.000 -0.000) 0.000 15.187 ( 0.000 0.000 0.000) 0.000 15.219 ( 0.000 0.000 -0.000) 0.000 15.932 ( 0.000 0.000 -0.000) 0.000 16.065 ( 0.000 0.000 -0.000) 0.000 17.297 ( 0.000 0.000 0.000) 0.000 17.328 ( 0.000 0.000 0.000) 0.000 17.463 ( 0.000 0.000 0.000) 0.000 17.585 ( 0.000 0.000 -0.000) 0.000 17.715 ( 0.000 0.000 0.000) 0.000 17.741 ( 0.000 0.000 -0.000) 0.000 18.394 ( 0.000 0.000 -0.000) 0.000 18.444 ( 0.000 0.000 0.000) 0.000 19.935 ( 0.000 0.000 -0.000) 0.000 20.402 ( 0.000 0.000 0.000) 0.000 21.333 ( 0.000 0.000 0.000) 0.000 21.346 ( 0.000 0.000 -0.000) 0.000 22.231 ( 0.000 0.000 0.000) 0.000 22.276 ( 0.000 0.000 -0.000) 0.000 ======================= Grid point 12 (7/36) ======================= q-point: ( 0.10 0.10 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 3.67e-09 3.67e-09 3.67e-09 3.67e-09 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 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: 85 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.631 ( 8.829 15.293 0.000) 17.658 0.921 ( 12.116 20.986 0.000) 24.233 1.577 ( 4.252 7.364 0.000) 8.503 1.656 ( 5.084 8.806 0.000) 10.168 1.876 ( -0.666 -1.153 0.000) 1.331 1.900 ( 21.909 37.947 0.000) 43.818 2.020 ( 2.998 5.192 0.000) 5.995 2.183 ( 9.379 16.246 0.000) 18.759 2.336 ( -6.032 -10.447 0.000) 12.063 2.656 ( -3.365 -5.828 0.000) 6.730 2.758 ( -3.235 -5.603 0.000) 6.470 2.804 ( -1.137 -1.969 0.000) 2.273 3.152 ( -6.755 -11.701 0.000) 13.511 3.255 ( -2.001 -3.465 0.000) 4.001 3.351 ( -0.373 -0.647 0.000) 0.747 3.576 ( -3.358 -5.816 0.000) 6.716 3.609 ( -3.638 -6.301 0.000) 7.276 3.679 ( 3.965 6.868 0.000) 7.930 3.870 ( -1.313 -2.275 0.000) 2.627 4.351 ( -8.922 -15.453 0.000) 17.844 4.401 ( -4.815 -8.339 0.000) 9.629 4.541 ( -1.685 -2.918 0.000) 3.370 4.581 ( -1.135 -1.966 0.000) 2.270 4.625 ( 0.070 0.122 0.000) 0.141 4.731 ( -1.541 -2.670 0.000) 3.083 4.966 ( 0.022 0.038 0.000) 0.044 5.079 ( -10.343 -17.915 0.000) 20.686 5.229 ( -8.536 -14.785 0.000) 17.072 5.346 ( -2.485 -4.304 0.000) 4.970 5.467 ( -3.902 -6.759 0.000) 7.805 5.608 ( 0.294 0.509 0.000) 0.588 5.736 ( 1.273 2.205 0.000) 2.546 5.827 ( 2.169 3.756 0.000) 4.337 5.859 ( -1.138 -1.971 0.000) 2.276 5.888 ( 1.174 2.033 0.000) 2.347 6.048 ( 0.736 1.274 0.000) 1.471 6.583 ( 0.983 1.703 0.000) 1.966 6.595 ( 0.069 0.119 0.000) 0.137 6.664 ( 3.499 6.061 0.000) 6.999 6.855 ( -0.379 -0.656 0.000) 0.757 7.129 ( 5.275 9.137 0.000) 10.550 7.411 ( 3.268 5.661 0.000) 6.536 7.459 ( -4.695 -8.132 0.000) 9.390 7.718 ( 1.154 1.998 0.000) 2.307 7.728 ( 0.421 0.728 0.000) 0.841 7.962 ( 0.693 1.200 0.000) 1.386 8.086 ( -0.140 -0.242 0.000) 0.280 8.173 ( -4.788 -8.293 0.000) 9.576 8.852 ( 0.395 0.684 0.000) 0.790 8.908 ( 0.691 1.196 0.000) 1.381 9.545 ( 0.866 1.500 0.000) 1.732 9.548 ( 0.957 1.657 0.000) 1.914 10.045 ( 0.826 1.431 0.000) 1.653 10.092 ( 1.674 2.899 0.000) 3.348 10.254 ( -3.124 -5.411 0.000) 6.248 10.621 ( -2.555 -4.425 0.000) 5.109 10.935 ( 0.878 1.521 0.000) 1.757 10.972 ( -0.531 -0.920 0.000) 1.062 10.988 ( 1.331 2.306 0.000) 2.662 11.080 ( -0.251 -0.435 0.000) 0.502 11.086 ( 2.772 4.801 0.000) 5.544 11.130 ( 3.121 5.406 0.000) 6.243 11.963 ( -2.404 -4.164 0.000) 4.809 12.066 ( -2.085 -3.612 0.000) 4.170 12.125 ( 1.882 3.259 0.000) 3.764 12.425 ( -5.994 -10.382 0.000) 11.988 13.080 ( -1.455 -2.520 0.000) 2.910 13.089 ( -1.165 -2.017 0.000) 2.329 13.987 ( 14.766 25.576 0.000) 29.533 14.365 ( -11.783 -20.409 0.000) 23.567 14.469 ( 0.506 0.876 0.000) 1.012 15.107 ( -11.737 -20.329 0.000) 23.474 15.211 ( 1.912 3.312 0.000) 3.824 15.266 ( 2.634 4.562 0.000) 5.267 15.621 ( 4.211 7.294 0.000) 8.423 15.831 ( -10.125 -17.536 0.000) 20.249 17.246 ( 3.224 5.585 0.000) 6.449 17.280 ( -0.721 -1.248 0.000) 1.441 17.335 ( 1.649 2.857 0.000) 3.299 17.380 ( 3.164 5.480 0.000) 6.328 17.388 ( 3.107 5.381 0.000) 6.214 17.496 ( 7.506 13.001 0.000) 15.012 18.145 ( -4.300 -7.448 0.000) 8.600 18.221 ( -1.798 -3.115 0.000) 3.597 19.448 ( 15.591 27.004 0.000) 31.182 20.881 ( -2.901 -5.025 0.000) 5.802 21.282 ( 0.492 0.853 0.000) 0.984 21.804 ( -5.164 -8.944 0.000) 10.327 22.242 ( -0.929 -1.609 0.000) 1.858 22.350 ( -0.849 -1.470 0.000) 1.697 ======================= Grid point 13 (8/36) ======================= q-point: ( 0.20 0.10 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 3.67e-09 3.67e-09 3.67e-09 3.67e-09 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 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: 150 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.913 ( 7.629 7.769 -0.740) 10.913 1.311 ( 12.889 13.423 -1.991) 18.716 1.720 ( 1.512 5.483 2.656) 6.277 1.754 ( -1.108 9.517 7.930) 12.437 1.932 ( 9.635 0.429 -9.365) 13.444 2.090 ( -6.553 -1.068 -6.456) 9.261 2.205 ( 3.236 8.425 -4.416) 10.047 2.267 ( 3.026 -2.807 8.408) 9.367 2.523 ( -1.701 -0.928 4.649) 5.037 2.662 ( 0.099 -5.037 1.668) 5.307 2.718 ( 11.064 8.536 1.115) 14.018 2.855 ( 2.426 5.186 1.028) 5.817 2.884 ( -4.711 -2.178 -1.261) 5.341 3.197 ( 0.548 -5.544 -4.474) 7.145 3.295 ( -3.487 -7.856 -1.246) 8.685 3.346 ( -0.227 -6.663 4.231) 7.896 3.636 ( -5.747 3.875 -6.802) 9.712 3.686 ( -3.811 1.000 -1.247) 4.132 3.948 ( 2.201 0.660 5.045) 5.544 4.018 ( -7.234 -7.095 -1.128) 10.195 4.185 ( -8.772 -7.505 3.249) 11.993 4.447 ( -7.496 -3.498 -4.444) 9.390 4.525 ( -2.089 -6.159 4.658) 7.999 4.536 ( -8.540 -8.276 -1.563) 11.995 4.661 ( -4.284 -2.493 0.148) 4.958 4.741 ( 0.018 -18.746 -0.342) 18.749 4.870 ( -6.387 -12.462 -0.057) 14.004 5.061 ( -1.228 2.307 0.741) 2.717 5.287 ( -3.975 2.633 0.519) 4.796 5.360 ( -0.006 -4.539 -0.526) 4.569 5.568 ( -5.877 2.680 0.128) 6.461 5.688 ( -8.482 -0.330 0.561) 8.507 5.839 ( 8.040 -2.165 1.072) 8.395 5.929 ( 5.008 -1.320 -2.141) 5.604 6.001 ( 3.807 5.972 2.129) 7.395 6.093 ( 1.418 3.065 -2.268) 4.068 6.577 ( -1.903 0.957 3.043) 3.714 6.624 ( 1.159 0.519 -2.620) 2.912 6.780 ( -0.216 2.296 -2.373) 3.309 6.843 ( 3.151 1.940 0.733) 3.772 7.273 ( -4.911 -8.028 2.502) 9.738 7.299 ( 3.768 4.790 -0.753) 6.141 7.529 ( 3.635 5.839 1.116) 6.968 7.720 ( -1.953 0.568 -2.682) 3.366 7.761 ( 2.192 -0.439 2.069) 3.046 7.941 ( -5.555 -5.829 2.370) 8.394 7.975 ( -0.076 -0.623 -3.222) 3.283 8.159 ( -0.091 2.657 -0.785) 2.772 8.883 ( 2.062 1.225 0.631) 2.480 8.939 ( 1.235 1.520 -0.144) 1.964 9.565 ( -0.529 2.078 2.589) 3.362 9.600 ( 2.912 1.587 -3.955) 5.161 10.057 ( -0.789 0.155 2.955) 3.062 10.117 ( -2.923 1.414 -2.029) 3.829 10.211 ( 3.762 -1.149 2.785) 4.820 10.547 ( -2.065 -1.764 -2.657) 3.800 10.935 ( -2.437 -0.347 -1.397) 2.831 10.979 ( 1.552 1.338 0.464) 2.101 11.022 ( 2.880 -1.027 0.624) 3.121 11.081 ( 0.579 0.432 -0.224) 0.756 11.168 ( 2.225 6.149 -0.269) 6.545 11.285 ( 5.209 7.369 1.537) 9.154 11.835 ( -5.400 -6.990 -1.063) 8.897 12.017 ( -1.113 -1.508 -0.330) 1.903 12.120 ( -9.754 -0.147 0.697) 9.780 12.277 ( 3.313 -6.103 0.063) 6.944 13.030 ( -0.765 -3.093 0.108) 3.188 13.044 ( -1.006 -2.595 -0.077) 2.784 13.906 ( -21.450 -8.574 -2.983) 23.292 14.248 ( -13.926 -0.522 5.477) 14.973 14.528 ( 10.768 -15.494 1.695) 18.944 14.640 ( 5.676 -22.584 -4.035) 23.634 15.312 ( 0.432 12.241 -0.589) 12.263 15.351 ( -2.350 12.842 0.456) 13.063 15.757 ( 5.534 2.851 0.045) 6.226 15.794 ( 5.337 3.642 0.026) 6.461 17.255 ( -0.240 -1.325 0.546) 1.453 17.337 ( 0.641 1.412 0.016) 1.551 17.378 ( 4.133 1.101 -0.776) 4.347 17.502 ( 4.052 4.211 -0.927) 5.917 17.514 ( 4.649 7.069 2.046) 8.704 17.828 ( 10.564 19.226 -2.639) 22.095 17.969 ( -6.387 -8.029 1.994) 10.451 18.211 ( 1.553 3.637 -0.278) 3.964 19.841 ( 9.066 9.090 -0.293) 12.842 20.741 ( -5.845 -8.310 -0.115) 10.160 21.303 ( 0.742 1.148 0.698) 1.535 21.607 ( -7.088 -8.175 -0.213) 10.822 22.220 ( -0.366 -0.432 0.051) 0.568 22.320 ( -1.076 -0.964 -0.046) 1.446 ======================= Grid point 14 (9/36) ======================= q-point: ( 0.30 0.10 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 3.67e-09 3.67e-09 3.67e-09 3.67e-09 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 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: 150 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.926 ( -8.566 -4.089 -0.571) 9.509 1.604 ( 10.419 4.490 -1.004) 11.390 1.661 ( -4.126 -3.984 -1.040) 5.829 1.918 ( 2.568 6.278 5.578) 8.782 2.017 ( -1.900 9.341 -5.970) 11.247 2.118 ( 10.307 1.242 -1.070) 10.436 2.245 ( -3.907 -0.184 3.590) 5.309 2.332 ( -2.702 -0.723 -2.770) 3.936 2.444 ( 0.425 4.974 4.117) 6.471 2.645 ( 2.786 -2.529 -2.200) 4.358 2.655 ( -4.063 -2.024 -1.907) 4.923 2.771 ( -1.463 -4.563 2.399) 5.359 2.950 ( 0.405 -7.599 2.404) 7.980 3.175 ( 0.525 -5.752 4.617) 7.395 3.201 ( -0.408 -3.024 -1.608) 3.449 3.484 ( -6.495 -2.700 -4.345) 8.268 3.556 ( 7.504 7.039 -0.142) 10.290 3.598 ( -12.991 1.063 -7.407) 14.992 3.708 ( -5.404 -5.344 2.657) 8.052 4.000 ( -8.930 -3.549 1.115) 9.674 4.130 ( 3.676 -7.824 5.585) 10.292 4.195 ( -4.535 -0.134 0.283) 4.546 4.334 ( -2.472 -3.794 -4.309) 6.251 4.483 ( 2.209 -5.786 0.714) 6.234 4.560 ( -0.344 -9.535 0.630) 9.562 4.638 ( -2.034 -2.288 -1.407) 3.369 4.739 ( 2.573 -6.921 0.287) 7.389 5.085 ( 0.461 1.455 1.689) 2.276 5.259 ( -3.813 6.595 0.894) 7.670 5.359 ( 1.449 -2.889 -0.508) 3.271 5.465 ( -7.568 2.769 1.884) 8.276 5.590 ( -4.568 1.586 -1.881) 5.189 5.947 ( 6.488 -1.776 2.900) 7.325 5.976 ( 2.148 -1.458 -2.595) 3.671 6.123 ( 3.207 6.040 0.021) 6.839 6.146 ( 1.490 2.953 -0.466) 3.341 6.562 ( -0.945 1.582 2.488) 3.096 6.582 ( -7.264 0.289 -4.674) 8.642 6.759 ( 0.361 0.039 -2.099) 2.130 6.966 ( 6.662 0.295 2.241) 7.035 7.094 ( -4.651 -8.083 3.723) 10.041 7.400 ( 1.570 3.614 -2.090) 4.460 7.632 ( 0.860 2.528 0.539) 2.724 7.664 ( -2.400 1.060 -0.645) 2.702 7.784 ( 1.234 -1.142 0.818) 1.869 7.845 ( -2.554 0.483 1.343) 2.925 7.978 ( 0.514 0.286 -2.056) 2.139 8.161 ( -2.105 1.683 -1.011) 2.879 8.936 ( 2.892 0.064 0.795) 3.000 8.972 ( 1.106 1.049 -0.171) 1.534 9.566 ( -1.629 2.109 1.988) 3.325 9.673 ( 3.465 1.724 -4.131) 5.661 10.018 ( -2.159 -1.990 1.317) 3.218 10.083 ( -3.324 3.629 3.149) 5.842 10.291 ( 4.740 0.288 0.288) 4.758 10.517 ( -0.161 -1.048 -3.025) 3.205 10.890 ( -2.753 0.740 -1.790) 3.366 11.018 ( 1.828 1.121 1.423) 2.574 11.061 ( 1.243 1.308 0.986) 2.056 11.098 ( 1.013 -0.154 -1.187) 1.568 11.297 ( 4.956 7.070 -0.056) 8.634 11.426 ( 3.456 5.727 0.693) 6.725 11.674 ( -5.122 -6.341 0.048) 8.152 11.893 ( -12.260 -2.949 0.888) 12.641 11.989 ( -0.488 -1.503 -0.568) 1.679 12.314 ( 3.742 -3.120 -0.015) 4.872 13.006 ( 0.809 -1.577 -0.030) 1.773 13.019 ( 0.192 -0.413 0.064) 0.460 13.502 ( -17.639 -5.022 -0.904) 18.362 13.778 ( -20.860 -10.067 1.103) 23.189 14.596 ( 15.738 -21.394 0.462) 26.564 14.668 ( 14.274 -21.381 -0.633) 25.716 15.422 ( -3.823 15.019 -0.863) 15.522 15.440 ( -5.145 17.235 0.780) 18.004 15.858 ( 4.199 0.850 0.493) 4.313 15.942 ( 6.580 2.610 -0.585) 7.103 17.256 ( 1.347 0.304 1.461) 2.010 17.326 ( -1.642 0.616 -1.837) 2.540 17.478 ( 5.509 0.213 2.182) 5.929 17.579 ( 0.894 0.840 -2.377) 2.675 17.647 ( 3.056 5.397 0.042) 6.202 17.772 ( -5.360 -6.307 0.906) 8.327 18.215 ( 9.268 20.571 -0.364) 22.565 18.348 ( 4.757 11.274 0.115) 12.237 19.945 ( 1.036 -3.360 -0.661) 3.578 20.532 ( -6.474 -11.531 0.355) 13.228 21.323 ( 0.203 0.546 0.546) 0.798 21.439 ( -4.690 -3.942 -0.265) 6.132 22.218 ( 0.246 -0.190 0.055) 0.316 22.299 ( -0.868 0.229 -0.057) 0.900 ======================= Grid point 15 (10/36) ======================= q-point: ( 0.40 0.10 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 3.67e-09 3.67e-09 3.67e-09 3.67e-09 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 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: 150 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.683 ( -8.710 -5.388 0.007) 10.241 1.497 ( -3.228 -6.328 0.421) 7.116 1.779 ( 1.269 4.342 -1.764) 4.855 1.991 ( 0.539 1.843 5.495) 5.821 2.013 ( 1.468 -5.936 -3.649) 7.120 2.216 ( -0.765 4.976 0.581) 5.068 2.232 ( -1.145 1.669 -2.664) 3.346 2.353 ( 4.293 5.062 -2.255) 7.009 2.426 ( 1.797 -5.397 0.099) 5.689 2.599 ( -4.449 -6.433 3.548) 8.589 2.689 ( 1.397 -1.826 1.122) 2.558 2.768 ( -0.360 6.242 -0.961) 6.326 2.954 ( 4.309 9.752 2.445) 10.938 3.176 ( 1.877 2.871 1.530) 3.756 3.221 ( -0.716 -0.911 1.150) 1.633 3.319 ( -10.412 -4.323 -2.390) 11.525 3.400 ( -4.960 -4.809 -5.879) 9.071 3.478 ( 0.461 -0.896 0.715) 1.235 3.662 ( -4.623 -5.849 0.627) 7.481 3.766 ( -6.410 -2.688 0.908) 7.009 4.069 ( 4.468 -14.908 1.649) 15.651 4.319 ( 9.069 -1.106 3.242) 9.694 4.344 ( 3.124 -1.700 -6.269) 7.208 4.472 ( 4.490 -11.122 5.702) 13.281 4.498 ( 1.096 -2.248 -4.787) 5.401 4.629 ( -0.951 3.676 0.025) 3.798 4.766 ( 2.124 1.628 0.717) 2.770 5.087 ( -0.170 -1.310 0.491) 1.409 5.273 ( -0.953 1.883 -0.278) 2.129 5.331 ( -6.105 10.030 2.353) 11.976 5.400 ( -3.305 0.883 -0.632) 3.479 5.548 ( -2.479 2.317 -0.989) 3.534 5.976 ( 0.030 -0.675 0.266) 0.726 6.019 ( 4.291 -3.494 0.118) 5.535 6.172 ( -0.585 2.682 -2.000) 3.396 6.257 ( 4.199 6.583 3.576) 8.588 6.426 ( -9.375 -0.332 -4.477) 10.394 6.577 ( -0.327 2.287 1.242) 2.623 6.778 ( 1.380 -0.681 -1.170) 1.933 6.976 ( -0.741 -5.455 2.530) 6.059 7.049 ( 4.377 -3.199 0.808) 5.482 7.431 ( -1.340 3.167 -1.212) 3.646 7.583 ( -1.322 -1.532 -0.707) 2.144 7.715 ( -0.318 4.630 1.103) 4.770 7.781 ( -1.603 1.811 0.021) 2.418 7.833 ( -0.050 0.254 0.418) 0.491 7.995 ( -0.001 1.529 -0.796) 1.724 8.135 ( -1.712 0.720 -0.446) 1.910 8.971 ( 1.925 -1.550 0.271) 2.486 8.994 ( 0.674 0.103 0.006) 0.682 9.557 ( -1.839 2.484 0.776) 3.186 9.737 ( 2.047 0.831 -2.134) 3.072 9.968 ( -1.493 -0.864 0.903) 1.947 10.071 ( -2.729 4.292 1.497) 5.302 10.355 ( 1.947 0.299 0.023) 1.970 10.510 ( 1.165 -2.368 -1.285) 2.935 10.862 ( -2.136 2.137 -0.744) 3.112 11.053 ( 0.514 0.976 0.346) 1.157 11.088 ( 0.343 1.369 1.558) 2.102 11.113 ( 0.483 0.278 -1.203) 1.326 11.454 ( 5.361 4.817 -1.026) 7.280 11.500 ( -0.105 3.474 -0.908) 3.592 11.569 ( -0.791 -2.849 2.002) 3.571 11.678 ( -10.347 -0.497 0.523) 10.372 11.972 ( 0.426 -1.709 -0.242) 1.777 12.330 ( 2.014 -3.167 -0.018) 3.753 13.029 ( 0.757 2.854 -0.099) 2.954 13.046 ( -0.045 4.482 0.102) 4.483 13.230 ( -8.426 -3.532 -0.151) 9.138 13.450 ( -7.073 -6.720 0.085) 9.756 14.630 ( 15.712 -25.691 0.078) 30.114 14.681 ( 14.259 -24.625 -0.084) 28.455 15.475 ( -6.914 14.364 -0.250) 15.944 15.498 ( -7.513 16.375 0.222) 18.018 15.913 ( 1.902 -0.502 0.165) 1.974 16.038 ( 3.024 -0.216 -0.187) 3.037 17.307 ( 0.365 1.894 0.014) 1.929 17.313 ( 1.389 1.890 1.133) 2.605 17.480 ( -4.095 -4.152 -2.996) 6.556 17.578 ( 1.566 0.775 1.757) 2.478 17.711 ( 1.348 0.124 -0.700) 1.524 17.717 ( 1.091 -1.087 0.964) 1.817 18.496 ( 0.552 16.507 0.070) 16.517 18.524 ( -1.643 14.347 -0.132) 14.441 19.883 ( 0.924 -8.024 -0.472) 8.091 20.344 ( -0.414 -11.512 0.322) 11.524 21.311 ( -0.121 -1.871 0.080) 1.876 21.384 ( -1.546 1.650 0.002) 2.261 22.220 ( 0.432 -0.663 0.014) 0.792 22.293 ( -0.793 1.272 -0.017) 1.499 ======================= Grid point 23 (11/36) ======================= q-point: ( 0.20 0.20 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 3.67e-09 3.67e-09 3.67e-09 3.67e-09 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 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: 86 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.976 ( -2.485 -4.305 0.000) 4.971 1.535 ( 5.209 9.022 0.000) 10.417 1.682 ( -2.659 -4.606 0.000) 5.318 1.895 ( 1.185 2.053 0.000) 2.370 2.013 ( 1.540 2.667 0.000) 3.080 2.203 ( 8.160 14.134 0.000) 16.320 2.238 ( 1.362 2.359 0.000) 2.723 2.382 ( 2.248 3.894 0.000) 4.496 2.450 ( -3.660 -6.339 0.000) 7.319 2.583 ( 2.368 4.101 0.000) 4.735 2.690 ( -5.870 -10.168 0.000) 11.741 2.715 ( -4.387 -7.598 0.000) 8.774 2.912 ( 0.392 0.679 0.000) 0.784 3.143 ( -0.947 -1.640 0.000) 1.894 3.184 ( -2.569 -4.450 0.000) 5.138 3.501 ( 7.766 13.451 0.000) 15.532 3.556 ( -4.895 -8.479 0.000) 9.791 3.729 ( -0.517 -0.895 0.000) 1.033 3.749 ( -6.295 -10.903 0.000) 12.589 4.012 ( -3.176 -5.500 0.000) 6.351 4.072 ( -1.762 -3.052 0.000) 3.524 4.265 ( -10.515 -18.212 0.000) 21.029 4.374 ( -3.962 -6.862 0.000) 7.924 4.388 ( -0.955 -1.654 0.000) 1.910 4.522 ( -0.238 -0.412 0.000) 0.475 4.634 ( -5.796 -10.039 0.000) 11.592 4.666 ( 0.698 1.208 0.000) 1.395 5.095 ( 0.460 0.797 0.000) 0.920 5.289 ( -1.086 -1.882 0.000) 2.173 5.333 ( 1.180 2.044 0.000) 2.360 5.595 ( -1.138 -1.972 0.000) 2.277 5.664 ( 0.068 0.117 0.000) 0.135 5.836 ( 1.518 2.630 0.000) 3.037 5.945 ( 0.850 1.473 0.000) 1.700 6.125 ( 3.771 6.531 0.000) 7.542 6.150 ( 1.643 2.845 0.000) 3.285 6.590 ( 0.216 0.374 0.000) 0.432 6.640 ( 0.424 0.734 0.000) 0.848 6.798 ( -1.470 -2.547 0.000) 2.941 6.869 ( 1.464 2.536 0.000) 2.928 7.089 ( -5.161 -8.940 0.000) 10.323 7.405 ( 2.713 4.700 0.000) 5.427 7.640 ( 1.774 3.073 0.000) 3.549 7.706 ( -0.801 -1.388 0.000) 1.603 7.752 ( 0.696 1.205 0.000) 1.392 7.873 ( -0.606 -1.050 0.000) 1.213 7.974 ( 0.301 0.521 0.000) 0.602 8.196 ( 0.376 0.650 0.000) 0.751 8.906 ( 0.590 1.021 0.000) 1.179 8.968 ( 0.752 1.303 0.000) 1.504 9.609 ( 0.923 1.599 0.000) 1.846 9.636 ( 1.561 2.704 0.000) 3.123 10.027 ( -1.349 -2.336 0.000) 2.697 10.180 ( 1.171 2.028 0.000) 2.342 10.202 ( 1.361 2.358 0.000) 2.723 10.514 ( -0.979 -1.696 0.000) 1.958 10.935 ( 0.013 0.022 0.000) 0.025 11.004 ( 0.646 1.118 0.000) 1.291 11.033 ( 1.258 2.179 0.000) 2.516 11.094 ( 0.494 0.856 0.000) 0.988 11.297 ( 3.921 6.791 0.000) 7.841 11.429 ( 4.149 7.187 0.000) 8.299 11.685 ( -4.481 -7.761 0.000) 8.961 11.984 ( -1.074 -1.860 0.000) 2.148 12.037 ( -4.798 -8.310 0.000) 9.595 12.217 ( 0.090 0.156 0.000) 0.180 12.984 ( -0.522 -0.905 0.000) 1.045 13.009 ( -0.124 -0.215 0.000) 0.248 13.701 ( -7.446 -12.897 0.000) 14.892 14.022 ( -12.071 -20.907 0.000) 24.142 14.267 ( -4.858 -8.414 0.000) 9.716 14.331 ( -5.381 -9.321 0.000) 10.763 15.540 ( 5.423 9.393 0.000) 10.846 15.590 ( 5.811 10.064 0.000) 11.621 15.812 ( 1.682 2.913 0.000) 3.363 15.879 ( 2.684 4.648 0.000) 5.367 17.246 ( 0.407 0.704 0.000) 0.813 17.377 ( 0.723 1.253 0.000) 1.447 17.392 ( 1.327 2.299 0.000) 2.654 17.571 ( 1.539 2.666 0.000) 3.079 17.652 ( 3.311 5.734 0.000) 6.621 17.789 ( -5.424 -9.394 0.000) 10.847 18.256 ( 13.357 23.135 0.000) 26.714 18.367 ( 6.899 11.950 0.000) 13.799 19.912 ( -1.209 -2.094 0.000) 2.418 20.524 ( -7.845 -13.588 0.000) 15.690 21.325 ( 0.321 0.557 0.000) 0.643 21.461 ( -3.251 -5.631 0.000) 6.502 22.215 ( -0.120 -0.208 0.000) 0.240 22.309 ( -0.044 -0.076 0.000) 0.088 ======================= Grid point 24 (12/36) ======================= q-point: ( 0.30 0.20 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 3.67e-09 3.67e-09 3.67e-09 3.67e-09 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 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: 150 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.760 ( -9.489 -12.117 -0.155) 15.391 1.480 ( -5.132 -11.387 0.624) 12.506 1.737 ( 4.331 4.642 -1.555) 6.536 1.897 ( 2.440 -7.840 -0.080) 8.211 2.032 ( -1.975 -0.398 2.539) 3.241 2.269 ( -2.011 -1.147 -3.534) 4.225 2.310 ( -3.444 7.849 -0.373) 8.580 2.409 ( -3.187 11.086 -0.282) 11.539 2.429 ( 2.116 1.225 0.442) 2.485 2.586 ( 1.478 -6.700 2.257) 7.222 2.611 ( 3.165 -0.177 0.677) 3.241 2.834 ( 5.824 13.603 -0.317) 14.800 2.949 ( 2.768 2.691 -0.441) 3.886 3.123 ( 3.170 -1.595 1.748) 3.956 3.170 ( 2.489 2.020 2.729) 4.210 3.363 ( -6.122 -8.629 -5.207) 11.792 3.505 ( -4.681 -8.045 1.029) 9.365 3.540 ( -11.191 -4.863 -5.652) 13.447 3.712 ( -2.278 1.691 5.704) 6.371 3.820 ( -7.734 -13.367 -0.013) 15.444 3.972 ( -3.453 -6.625 1.721) 7.667 4.041 ( 2.854 -13.435 -1.625) 13.831 4.255 ( 0.001 -7.933 0.331) 7.940 4.367 ( -0.008 -7.005 0.040) 7.005 4.530 ( -0.239 4.551 -2.615) 5.254 4.648 ( 5.944 7.524 -0.591) 9.607 4.710 ( 3.171 0.858 2.411) 4.074 5.088 ( -1.190 -1.227 0.241) 1.726 5.266 ( -0.027 -1.818 -0.453) 1.874 5.359 ( 0.526 -0.021 0.385) 0.652 5.578 ( -2.819 7.181 0.537) 7.733 5.665 ( -3.938 6.536 -0.479) 7.646 5.907 ( 4.929 -1.628 -0.003) 5.191 5.958 ( 0.469 -1.392 0.283) 1.496 6.193 ( 0.505 1.742 -0.426) 1.863 6.261 ( 4.162 7.987 0.782) 9.040 6.597 ( -7.847 1.260 -3.342) 8.622 6.612 ( -0.064 3.354 1.804) 3.809 6.743 ( 0.262 -2.261 -2.419) 3.322 6.910 ( 3.353 -5.525 5.222) 8.309 6.950 ( -1.215 -5.944 -1.318) 6.208 7.476 ( 0.597 3.736 -0.672) 3.843 7.592 ( -2.140 -2.913 -0.494) 3.648 7.764 ( 0.676 5.270 1.801) 5.610 7.793 ( 1.976 1.877 -1.542) 3.132 7.858 ( -1.360 0.377 0.741) 1.594 8.004 ( 1.274 2.500 -0.418) 2.837 8.180 ( -2.264 -0.154 -0.373) 2.299 8.922 ( 1.347 -1.219 0.229) 1.831 8.986 ( 0.426 0.261 -0.034) 0.501 9.622 ( -1.722 3.300 1.248) 3.926 9.702 ( 3.094 1.199 -1.975) 3.861 9.983 ( -1.418 -1.519 0.494) 2.136 10.180 ( -3.555 5.821 1.845) 7.066 10.295 ( 5.365 0.201 -1.001) 5.461 10.476 ( -0.748 -3.050 -0.763) 3.232 10.930 ( -2.100 2.970 -0.288) 3.649 11.042 ( 2.007 1.624 0.171) 2.588 11.076 ( 2.329 -0.351 -0.477) 2.403 11.106 ( -0.319 0.907 0.540) 1.103 11.423 ( 3.678 4.765 -0.214) 6.023 11.548 ( -2.378 -2.059 -4.290) 5.320 11.562 ( 1.359 4.172 4.735) 6.455 11.865 ( -9.495 0.672 0.269) 9.522 11.945 ( -0.514 -3.047 -0.256) 3.101 12.227 ( 3.633 -5.590 0.015) 6.667 13.016 ( 3.183 3.588 -0.130) 4.798 13.062 ( 3.764 5.572 0.146) 6.726 13.422 ( -14.905 -3.219 -0.125) 15.249 13.616 ( -18.176 -6.435 0.059) 19.282 14.145 ( 8.746 -23.659 -0.059) 25.224 14.206 ( 9.408 -24.593 0.054) 26.331 15.667 ( -1.266 9.570 -0.355) 9.660 15.718 ( -2.203 10.758 0.350) 10.987 15.867 ( 2.636 0.131 0.222) 2.648 15.967 ( 4.303 -0.062 -0.235) 4.310 17.290 ( 2.567 3.189 1.134) 4.248 17.372 ( -2.707 3.953 -1.786) 5.113 17.475 ( 3.593 -0.203 0.889) 3.707 17.577 ( -3.296 -1.141 -1.790) 3.920 17.650 ( 1.097 -5.515 2.206) 6.041 17.717 ( 0.351 1.054 -0.573) 1.250 18.634 ( 5.201 19.123 0.385) 19.821 18.699 ( 7.887 25.728 -0.398) 26.912 19.787 ( -3.159 -12.463 -0.363) 12.862 20.234 ( -6.029 -18.643 0.269) 19.595 21.303 ( -1.153 -2.190 0.042) 2.476 21.416 ( -0.438 1.094 0.001) 1.179 22.210 ( -0.002 -0.502 0.002) 0.502 22.315 ( -0.085 1.130 -0.004) 1.133 ======================= Grid point 25 (13/36) ======================= q-point: ( 0.40 0.20 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 3.67e-09 3.67e-09 3.67e-09 3.67e-09 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 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: 86 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.580 ( 2.818 -4.881 -0.000) 5.637 1.361 ( 4.161 -7.207 -0.000) 8.322 1.801 ( 2.712 -4.698 -0.000) 5.424 1.808 ( 4.171 -7.224 0.000) 8.341 2.068 ( -2.015 3.491 -0.000) 4.031 2.211 ( 0.650 -1.125 0.000) 1.299 2.375 ( -1.830 3.169 0.000) 3.659 2.394 ( -4.664 8.078 -0.000) 9.327 2.494 ( -1.153 1.997 0.000) 2.306 2.514 ( -2.714 4.701 -0.000) 5.428 2.707 ( -1.173 2.031 -0.000) 2.345 2.858 ( -1.586 2.746 0.000) 3.171 3.138 ( 0.454 -0.786 -0.000) 0.908 3.142 ( 0.815 -1.412 0.000) 1.630 3.233 ( -0.312 0.541 0.000) 0.625 3.291 ( -0.028 0.049 -0.000) 0.057 3.345 ( -0.521 0.902 -0.000) 1.041 3.430 ( 3.645 -6.313 0.000) 7.289 3.549 ( -1.588 2.750 -0.000) 3.175 3.777 ( -1.091 1.889 -0.000) 2.181 3.858 ( 2.443 -4.232 0.000) 4.887 4.005 ( 10.920 -18.914 -0.000) 21.840 4.216 ( 5.109 -8.849 0.000) 10.218 4.330 ( 5.351 -9.268 -0.000) 10.702 4.559 ( -2.871 4.972 0.000) 5.742 4.718 ( -0.826 1.431 -0.000) 1.652 4.808 ( -2.057 3.562 -0.000) 4.113 5.051 ( 0.927 -1.606 0.000) 1.854 5.253 ( 0.760 -1.316 0.000) 1.519 5.361 ( 0.860 -1.489 0.000) 1.719 5.601 ( -6.288 10.890 0.000) 12.575 5.664 ( -4.906 8.497 0.000) 9.812 5.944 ( 2.221 -3.847 -0.000) 4.443 5.949 ( 1.496 -2.591 -0.000) 2.991 6.205 ( -0.361 0.625 0.000) 0.722 6.413 ( -3.496 6.056 0.000) 6.993 6.446 ( -2.813 4.872 -0.000) 5.626 6.638 ( -2.188 3.790 -0.000) 4.376 6.743 ( 1.830 -3.169 -0.000) 3.660 6.879 ( 2.250 -3.897 0.000) 4.500 6.938 ( 4.245 -7.353 0.000) 8.490 7.499 ( -1.738 3.010 0.000) 3.476 7.558 ( 0.517 -0.896 -0.000) 1.034 7.801 ( -1.868 3.235 -0.000) 3.736 7.827 ( -1.128 1.953 0.000) 2.255 7.838 ( -0.415 0.719 -0.000) 0.830 8.039 ( -1.492 2.585 -0.000) 2.985 8.147 ( -0.236 0.409 0.000) 0.473 8.927 ( 1.374 -2.379 -0.000) 2.747 8.990 ( 0.193 -0.335 0.000) 0.387 9.623 ( -2.197 3.805 -0.000) 4.393 9.740 ( 0.430 -0.746 0.000) 0.861 9.960 ( 0.038 -0.066 -0.000) 0.076 10.179 ( -3.581 6.202 -0.000) 7.161 10.354 ( 0.393 -0.680 -0.000) 0.785 10.444 ( 2.173 -3.763 0.000) 4.345 10.926 ( -2.311 4.002 -0.000) 4.622 11.079 ( -0.678 1.175 0.000) 1.357 11.096 ( 1.316 -2.279 0.000) 2.631 11.101 ( -0.357 0.618 -0.000) 0.713 11.490 ( 1.031 -1.786 -0.000) 2.063 11.491 ( 1.083 -1.875 0.000) 2.165 11.620 ( -3.776 6.539 0.000) 7.551 11.777 ( -5.456 9.449 0.000) 10.911 11.922 ( 1.945 -3.368 -0.000) 3.889 12.230 ( 4.072 -7.053 0.000) 8.144 13.166 ( -5.254 9.100 -0.000) 10.508 13.169 ( 0.055 -0.096 0.000) 0.110 13.201 ( -5.693 9.860 -0.000) 11.385 13.349 ( 0.765 -1.325 0.000) 1.531 14.102 ( 15.469 -26.794 -0.000) 30.938 14.165 ( 15.422 -26.712 0.000) 30.844 15.699 ( -4.889 8.467 -0.000) 9.777 15.750 ( -5.477 9.487 -0.000) 10.954 15.892 ( 0.896 -1.552 0.000) 1.792 16.005 ( 1.730 -2.996 -0.000) 3.459 17.369 ( -2.587 4.480 -0.000) 5.173 17.378 ( -1.720 2.980 0.000) 3.441 17.417 ( 0.475 -0.823 -0.000) 0.950 17.575 ( 0.982 -1.702 0.000) 1.965 17.654 ( 1.908 -3.305 0.000) 3.817 17.709 ( 0.844 -1.462 -0.000) 1.688 18.803 ( -9.217 15.965 -0.000) 18.435 18.924 ( -12.729 22.047 0.000) 25.458 19.669 ( 7.428 -12.865 0.000) 14.855 20.058 ( 9.575 -16.585 -0.000) 19.150 21.280 ( 0.611 -1.059 -0.000) 1.223 21.422 ( -1.005 1.740 0.000) 2.010 22.207 ( 0.286 -0.495 -0.000) 0.572 22.321 ( -0.699 1.211 -0.000) 1.398 ======================= Grid point 35 (14/36) ======================= q-point: ( 0.30 0.30 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 3.67e-09 3.67e-09 3.67e-09 3.67e-09 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 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: 85 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.522 ( -5.260 -9.110 0.000) 10.519 1.270 ( -4.280 -7.413 0.000) 8.560 1.731 ( -3.270 -5.663 0.000) 6.539 1.741 ( -1.298 -2.248 0.000) 2.596 2.102 ( 3.414 5.912 0.000) 6.827 2.209 ( -1.729 -2.994 0.000) 3.458 2.402 ( 0.686 1.188 0.000) 1.371 2.470 ( -2.123 -3.678 0.000) 4.247 2.572 ( 5.702 9.877 0.000) 11.405 2.599 ( 4.869 8.433 0.000) 9.738 2.721 ( 2.364 4.095 0.000) 4.729 2.846 ( -4.976 -8.619 0.000) 9.953 3.092 ( 4.553 7.887 0.000) 9.107 3.161 ( 2.602 4.507 0.000) 5.204 3.220 ( 0.055 0.095 0.000) 0.109 3.267 ( 1.115 1.930 0.000) 2.229 3.304 ( -5.850 -10.133 0.000) 11.700 3.432 ( -4.199 -7.274 0.000) 8.399 3.671 ( -1.487 -2.575 0.000) 2.973 3.711 ( -1.194 -2.068 0.000) 2.388 3.794 ( 0.264 0.458 0.000) 0.529 3.920 ( -3.356 -5.813 0.000) 6.712 4.111 ( -2.788 -4.829 0.000) 5.576 4.160 ( -5.303 -9.184 0.000) 10.605 4.624 ( 2.300 3.984 0.000) 4.601 4.699 ( -0.822 -1.424 0.000) 1.645 4.866 ( 5.783 10.016 0.000) 11.566 5.037 ( -2.391 -4.141 0.000) 4.781 5.237 ( -0.549 -0.951 0.000) 1.098 5.342 ( -0.591 -1.024 0.000) 1.182 5.734 ( 4.382 7.591 0.000) 8.765 5.786 ( 2.586 4.479 0.000) 5.172 5.877 ( -0.982 -1.701 0.000) 1.964 5.903 ( -2.349 -4.068 0.000) 4.697 6.207 ( 0.010 0.018 0.000) 0.021 6.440 ( 5.688 9.852 0.000) 11.376 6.603 ( -1.658 -2.873 0.000) 3.317 6.655 ( -2.617 -4.533 0.000) 5.234 6.699 ( 2.699 4.675 0.000) 5.398 6.821 ( -1.699 -2.942 0.000) 3.397 6.846 ( -2.394 -4.146 0.000) 4.787 7.530 ( 0.873 1.512 0.000) 1.746 7.549 ( -0.708 -1.226 0.000) 1.416 7.823 ( 1.039 1.800 0.000) 2.079 7.847 ( 0.593 1.028 0.000) 1.187 7.857 ( 0.234 0.406 0.000) 0.469 8.070 ( 2.139 3.705 0.000) 4.279 8.151 ( -1.473 -2.551 0.000) 2.945 8.900 ( -0.431 -0.746 0.000) 0.861 8.986 ( -0.051 -0.088 0.000) 0.102 9.680 ( 1.164 2.017 0.000) 2.329 9.716 ( 0.109 0.189 0.000) 0.218 9.960 ( -0.392 -0.679 0.000) 0.784 10.290 ( 2.017 3.494 0.000) 4.034 10.303 ( 1.204 2.085 0.000) 2.408 10.402 ( -2.483 -4.300 0.000) 4.965 10.987 ( 1.375 2.381 0.000) 2.750 11.051 ( -0.845 -1.464 0.000) 1.690 11.087 ( 1.195 2.069 0.000) 2.389 11.115 ( -0.156 -0.270 0.000) 0.311 11.462 ( -0.039 -0.067 0.000) 0.078 11.470 ( -1.301 -2.254 0.000) 2.602 11.713 ( 4.049 7.013 0.000) 8.098 11.868 ( -2.641 -4.574 0.000) 5.281 11.930 ( 2.827 4.897 0.000) 5.654 12.107 ( -3.390 -5.871 0.000) 6.780 13.141 ( 4.057 7.026 0.000) 8.113 13.253 ( 7.677 13.297 0.000) 15.354 13.392 ( 0.550 0.952 0.000) 1.099 13.509 ( -3.512 -6.082 0.000) 7.023 13.719 ( -9.789 -16.955 0.000) 19.578 13.766 ( -9.822 -17.012 0.000) 19.643 15.798 ( 2.231 3.864 0.000) 4.462 15.862 ( -0.418 -0.724 0.000) 0.836 15.865 ( 2.515 4.356 0.000) 5.030 15.949 ( -0.788 -1.366 0.000) 1.577 17.376 ( 3.007 5.209 0.000) 6.015 17.435 ( 0.679 1.176 0.000) 1.358 17.485 ( -0.091 -0.157 0.000) 0.182 17.507 ( -2.211 -3.829 0.000) 4.421 17.613 ( 0.994 1.722 0.000) 1.988 17.690 ( -1.859 -3.221 0.000) 3.719 19.019 ( 10.764 18.643 0.000) 21.527 19.217 ( 14.147 24.504 0.000) 28.294 19.485 ( -9.543 -16.530 0.000) 19.087 19.823 ( -12.447 -21.560 0.000) 24.895 21.270 ( -0.522 -0.904 0.000) 1.044 21.441 ( 0.486 0.841 0.000) 0.971 22.202 ( -0.132 -0.229 0.000) 0.265 22.333 ( 0.339 0.587 0.000) 0.677 ======================= Grid point 109 (15/36) ======================= q-point: ( 0.00 0.00 0.33) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 3.67e-09 3.67e-09 3.67e-09 3.67e-09 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 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: 36 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.518 ( 0.000 -0.000 23.800) 23.800 0.518 ( 0.000 0.000 23.800) 23.800 1.037 ( 0.000 -0.000 44.472) 44.472 1.052 ( 0.000 -0.000 -24.611) 24.611 1.052 ( 0.000 0.000 -24.611) 24.611 1.855 ( 0.000 0.000 -25.783) 25.783 2.137 ( 0.000 -0.000 23.232) 23.232 2.137 ( 0.000 0.000 23.232) 23.232 2.618 ( 0.000 -0.000 -20.043) 20.043 2.618 ( 0.000 0.000 -20.043) 20.043 2.798 ( 0.000 0.000 -1.135) 1.135 2.878 ( 0.000 0.000 -12.301) 12.301 3.179 ( 0.000 -0.000 7.129) 7.129 3.370 ( 0.000 0.000 -8.807) 8.807 3.519 ( 0.000 0.000 15.335) 15.335 3.519 ( 0.000 -0.000 15.335) 15.335 3.834 ( 0.000 -0.000 -12.318) 12.318 3.834 ( 0.000 0.000 -12.318) 12.318 4.000 ( 0.000 0.000 23.275) 23.275 4.386 ( 0.000 -0.000 -11.523) 11.523 4.565 ( 0.000 0.000 6.396) 6.396 4.565 ( -0.000 0.000 6.396) 6.396 4.695 ( -0.000 0.000 -4.704) 4.704 4.695 ( 0.000 0.000 -4.704) 4.704 4.931 ( 0.000 -0.000 12.538) 12.538 5.245 ( 0.000 0.000 -14.413) 14.413 5.521 ( 0.000 -0.000 3.030) 3.030 5.521 ( -0.000 0.000 3.030) 3.030 5.580 ( 0.000 0.000 -1.826) 1.826 5.580 ( -0.000 -0.000 -1.826) 1.826 5.712 ( 0.000 0.000 0.247) 0.247 5.712 ( 0.000 0.000 0.247) 0.247 5.726 ( 0.000 0.000 -0.921) 0.921 5.726 ( 0.000 0.000 -0.921) 0.921 5.786 ( 0.000 -0.000 11.232) 11.232 6.026 ( 0.000 0.000 -9.703) 9.703 6.521 ( 0.000 -0.000 2.038) 2.038 6.521 ( 0.000 0.000 2.038) 2.038 6.565 ( 0.000 -0.000 -1.548) 1.548 6.565 ( 0.000 0.000 -1.548) 1.548 6.966 ( 0.000 -0.000 7.959) 7.959 7.158 ( 0.000 0.000 -8.401) 8.401 7.713 ( 0.000 -0.000 4.436) 4.436 7.713 ( 0.000 0.000 4.436) 4.436 7.841 ( 0.000 -0.000 -6.149) 6.149 7.841 ( 0.000 -0.000 -6.149) 6.149 8.146 ( 0.000 0.000 10.150) 10.150 8.371 ( 0.000 -0.000 -8.831) 8.831 8.922 ( 0.000 0.000 2.382) 2.382 8.967 ( 0.000 -0.000 -1.515) 1.515 9.637 ( 0.000 -0.000 9.979) 9.979 9.637 ( 0.000 0.000 9.979) 9.979 9.879 ( 0.000 -0.000 -10.261) 10.261 9.879 ( 0.000 -0.000 -10.261) 10.261 10.812 ( 0.000 0.000 4.575) 4.575 10.812 ( -0.000 0.000 4.575) 4.575 10.894 ( 0.000 -0.000 -2.446) 2.446 10.894 ( 0.000 -0.000 -2.446) 2.446 11.007 ( 0.000 0.000 2.050) 2.050 11.007 ( -0.000 0.000 2.050) 2.050 11.065 ( 0.000 0.000 -2.674) 2.674 11.065 ( 0.000 -0.000 -2.674) 2.674 12.120 ( 0.000 -0.000 1.628) 1.628 12.160 ( 0.000 0.000 -1.666) 1.666 12.683 ( 0.000 -0.000 0.158) 0.158 12.686 ( 0.000 0.000 -0.098) 0.098 13.122 ( 0.000 0.000 0.332) 0.332 13.122 ( 0.000 -0.000 0.332) 0.332 13.130 ( 0.000 -0.000 -0.324) 0.324 13.130 ( 0.000 0.000 -0.324) 0.324 15.173 ( 0.000 0.000 0.302) 0.302 15.173 ( 0.000 -0.000 0.302) 0.302 15.180 ( 0.000 0.000 -0.298) 0.298 15.180 ( 0.000 -0.000 -0.298) 0.298 17.129 ( 0.000 -0.000 1.954) 1.954 17.129 ( 0.000 -0.000 1.954) 1.954 17.188 ( 0.000 -0.000 -3.271) 3.271 17.188 ( 0.000 0.000 -3.271) 3.271 17.349 ( 0.000 0.000 3.106) 3.106 17.349 ( 0.000 0.000 3.106) 3.106 17.404 ( -0.000 -0.000 -1.789) 1.789 17.404 ( 0.000 -0.000 -1.789) 1.789 18.114 ( 0.000 -0.000 0.174) 0.174 18.119 ( 0.000 0.000 -0.207) 0.207 18.309 ( 0.000 -0.000 0.697) 0.697 18.325 ( 0.000 0.000 -0.662) 0.662 21.931 ( 0.000 -0.000 1.591) 1.591 21.974 ( 0.000 0.000 -1.987) 1.987 22.323 ( 0.000 -0.000 1.995) 1.995 22.366 ( 0.000 0.000 -1.599) 1.599 ======================= Grid point 110 (16/36) ======================= q-point: ( 0.10 0.00 0.33) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 3.67e-09 3.67e-09 3.67e-09 3.67e-09 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 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: 85 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.621 ( 14.289 8.250 13.409) 21.261 0.946 ( 10.443 6.029 29.566) 31.930 1.270 ( 21.611 12.477 -13.996) 28.611 1.276 ( 13.866 8.006 -17.791) 23.935 1.366 ( 29.454 17.005 14.614) 37.018 1.824 ( -2.774 -1.601 -18.227) 18.506 1.995 ( -3.584 -2.069 21.362) 21.759 2.331 ( 9.403 5.429 16.887) 20.076 2.360 ( -9.467 -5.466 -10.558) 15.197 2.734 ( -3.562 -2.056 -3.253) 5.244 2.755 ( 4.175 2.411 -17.285) 17.945 2.832 ( -2.615 -1.510 -15.655) 15.944 3.079 ( -6.856 -3.959 12.951) 15.179 3.280 ( -9.150 -5.283 -2.800) 10.930 3.323 ( -7.875 -4.547 7.635) 11.874 3.643 ( -7.699 -4.445 -12.641) 15.454 3.696 ( 3.389 1.956 9.737) 10.494 3.899 ( -2.667 -1.540 -4.818) 5.718 4.041 ( 3.551 2.050 20.396) 20.804 4.386 ( -6.291 -3.632 -5.693) 9.229 4.432 ( -0.171 -0.099 -6.188) 6.191 4.519 ( -8.148 -4.704 -5.417) 10.856 4.617 ( -3.630 -2.096 3.527) 5.478 4.716 ( -1.895 -1.094 1.604) 2.713 4.886 ( -2.389 -1.379 8.505) 8.941 5.051 ( -5.793 -3.344 -1.520) 6.859 5.405 ( -6.967 -4.022 2.973) 8.576 5.431 ( -12.437 -7.181 -1.261) 14.416 5.456 ( -9.395 -5.424 -0.245) 10.851 5.540 ( -7.718 -4.456 -3.511) 9.579 5.631 ( -4.868 -2.810 6.610) 8.677 5.765 ( 5.829 3.365 -0.531) 6.751 5.770 ( 2.904 1.676 1.417) 3.640 5.816 ( 6.049 3.492 1.791) 7.210 5.881 ( 5.792 3.344 1.855) 6.940 5.959 ( -4.685 -2.705 -8.784) 10.317 6.571 ( 0.971 0.561 -1.767) 2.093 6.580 ( 5.094 2.941 1.481) 6.066 6.592 ( 1.928 1.113 -0.692) 2.332 6.602 ( 3.236 1.868 -5.288) 6.475 7.046 ( 5.531 3.193 6.210) 8.908 7.236 ( 6.102 3.523 -7.050) 9.967 7.703 ( 0.403 0.232 3.345) 3.377 7.739 ( -0.122 -0.071 6.097) 6.099 7.815 ( -0.515 -0.297 -7.175) 7.200 7.891 ( 1.790 1.034 -1.055) 2.321 8.037 ( -5.865 -3.386 8.246) 10.670 8.257 ( -8.677 -5.010 -7.555) 12.549 8.902 ( -2.524 -1.457 1.259) 3.174 8.903 ( -0.825 -0.476 0.568) 1.109 9.626 ( -0.377 -0.218 9.175) 9.185 9.678 ( 2.148 1.240 11.111) 11.385 9.881 ( 1.403 0.810 -10.884) 11.004 9.927 ( 2.807 1.620 -9.355) 9.901 10.668 ( -12.517 -7.227 11.722) 18.609 10.706 ( -7.552 -4.360 1.364) 8.826 10.917 ( 3.410 1.969 -0.899) 4.039 10.929 ( 4.837 2.793 0.979) 5.671 10.999 ( -2.876 -1.661 -1.025) 3.476 11.002 ( 1.511 0.872 0.815) 1.925 11.065 ( 2.136 1.233 -2.132) 3.260 11.069 ( 1.015 0.586 -0.546) 1.293 12.083 ( -4.416 -2.550 0.569) 5.131 12.096 ( 0.016 0.009 0.631) 0.631 12.299 ( -11.333 -6.543 14.076) 19.219 12.530 ( -9.328 -5.386 -5.404) 12.051 13.108 ( -1.133 -0.654 -0.025) 1.308 13.120 ( -1.036 -0.598 -0.015) 1.196 13.596 ( 31.337 18.093 6.898) 36.837 13.795 ( 22.968 13.261 -18.109) 32.114 15.166 ( -1.431 -0.826 -0.654) 1.777 15.171 ( -1.166 -0.673 1.317) 1.884 15.196 ( -1.405 -0.811 -1.425) 2.160 15.241 ( 1.976 1.141 0.929) 2.464 15.887 ( -43.342 -25.023 28.624) 57.654 16.306 ( -47.751 -27.569 -10.485) 56.127 17.173 ( 3.784 2.185 1.677) 4.680 17.220 ( 5.637 3.255 -0.237) 6.513 17.256 ( 5.373 3.102 -1.698) 6.433 17.290 ( 5.073 2.929 -0.774) 5.909 17.357 ( -0.247 -0.142 1.735) 1.759 17.390 ( 0.185 0.107 -0.468) 0.514 18.256 ( -4.190 -2.419 0.734) 4.894 18.272 ( -4.076 -2.353 -0.862) 4.785 19.046 ( 43.380 25.046 14.834) 52.242 19.676 ( 49.974 28.853 -46.696) 74.232 21.761 ( -11.032 -6.369 9.774) 16.056 21.887 ( -7.189 -4.151 -3.695) 9.086 22.302 ( -1.572 -0.908 2.261) 2.899 22.350 ( -1.253 -0.723 -1.800) 2.309 ======================= Grid point 111 (17/36) ======================= q-point: ( 0.20 0.00 0.33) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 3.67e-09 3.67e-09 3.67e-09 3.67e-09 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 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: 86 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.019 ( 18.682 10.786 3.144) 21.799 1.128 ( 6.941 4.007 26.827) 27.998 1.563 ( 11.456 6.614 -16.338) 21.022 1.711 ( 2.193 1.266 -16.883) 17.072 1.722 ( 0.595 0.343 2.836) 2.918 1.830 ( 16.078 9.283 6.591) 19.701 2.047 ( 1.068 0.616 3.130) 3.364 2.526 ( 4.597 2.654 10.579) 11.836 2.542 ( 28.745 16.596 5.930) 33.717 2.676 ( -1.120 -0.646 -1.506) 1.985 2.794 ( -1.736 -1.002 -10.162) 10.358 2.833 ( 3.722 2.149 -20.448) 20.895 2.899 ( -7.966 -4.599 14.678) 17.322 3.016 ( -10.116 -5.840 3.357) 12.154 3.183 ( -3.059 -1.766 -2.298) 4.214 3.488 ( -6.787 -3.919 -13.476) 15.590 3.643 ( -7.279 -4.203 4.325) 9.453 3.735 ( -10.904 -6.295 6.070) 13.977 4.107 ( -13.660 -7.887 -3.571) 16.172 4.155 ( 5.340 3.083 14.199) 15.481 4.366 ( -6.002 -3.465 -7.761) 10.404 4.411 ( -11.998 -6.927 1.734) 13.963 4.520 ( 2.666 1.539 -9.136) 9.641 4.628 ( -5.878 -3.394 1.733) 7.005 4.835 ( -3.410 -1.969 8.252) 9.143 5.014 ( 1.054 0.609 -2.180) 2.497 5.078 ( -16.049 -9.266 -1.641) 18.604 5.124 ( -16.002 -9.239 0.503) 18.484 5.280 ( -3.978 -2.296 4.566) 6.476 5.405 ( -4.385 -2.532 -3.435) 6.118 5.538 ( -3.085 -1.781 2.013) 4.092 5.727 ( -6.191 -3.574 -0.084) 7.149 5.869 ( 3.170 1.830 -3.302) 4.930 5.897 ( 1.903 1.098 -2.988) 3.709 5.987 ( 5.805 3.352 4.843) 8.270 6.023 ( 6.521 3.765 3.134) 8.156 6.549 ( -3.016 -1.741 -5.573) 6.571 6.620 ( 0.255 0.147 1.326) 1.359 6.679 ( 3.749 2.165 -0.488) 4.357 6.735 ( 7.772 4.487 -0.770) 9.007 7.173 ( 5.199 3.002 1.943) 6.310 7.378 ( 5.455 3.150 -5.083) 8.094 7.659 ( -6.719 -3.879 10.913) 13.390 7.696 ( -1.914 -1.105 -1.474) 2.657 7.818 ( 0.622 0.359 -5.750) 5.795 7.880 ( -0.826 -0.477 7.067) 7.131 8.011 ( 1.528 0.882 -6.291) 6.533 8.063 ( -6.895 -3.981 -2.253) 8.274 8.893 ( 1.369 0.790 1.289) 2.039 8.903 ( 0.805 0.465 -0.995) 1.361 9.621 ( 0.264 0.152 7.626) 7.632 9.723 ( 1.600 0.924 12.020) 12.162 9.930 ( 2.545 1.469 -10.962) 11.349 10.002 ( 3.642 2.103 -7.081) 8.236 10.466 ( -5.609 -3.238 11.828) 13.485 10.511 ( -8.437 -4.871 -4.147) 10.588 10.925 ( -2.541 -1.467 -0.348) 2.955 10.977 ( 1.192 0.688 0.022) 1.376 11.035 ( 6.066 3.502 0.537) 7.024 11.037 ( 0.902 0.521 -2.167) 2.404 11.092 ( 0.564 0.326 1.197) 1.363 11.177 ( 5.950 3.435 -1.549) 7.043 11.983 ( -5.984 -3.455 4.289) 8.133 12.108 ( -1.302 -0.752 -1.457) 2.093 12.129 ( -3.490 -2.015 7.683) 8.676 12.325 ( -6.962 -4.019 -5.923) 9.986 13.074 ( -1.670 -0.964 -0.282) 1.949 13.085 ( -1.973 -1.139 0.213) 2.288 13.979 ( -5.837 -3.370 -0.963) 6.808 14.267 ( 21.809 12.591 7.481) 26.270 14.772 ( -27.800 -16.051 -14.884) 35.384 14.963 ( -10.016 -5.783 9.935) 15.247 15.173 ( -0.319 -0.184 0.054) 0.372 15.181 ( -0.847 -0.489 -0.243) 1.008 15.681 ( 7.528 4.346 0.547) 8.710 15.768 ( -1.780 -1.028 -1.435) 2.507 17.283 ( 4.767 2.752 -0.310) 5.513 17.304 ( 0.849 0.490 0.895) 1.327 17.362 ( 0.919 0.531 1.697) 2.002 17.391 ( 4.423 2.554 -2.089) 5.518 17.464 ( 11.362 6.560 -3.100) 13.481 17.486 ( 8.643 4.990 2.534) 10.296 18.138 ( -5.485 -3.167 2.386) 6.768 18.169 ( -3.889 -2.245 -2.221) 5.009 19.784 ( 21.905 12.647 16.860) 30.398 20.332 ( 14.055 8.114 -29.911) 34.030 21.539 ( -7.894 -4.558 10.325) 13.773 21.686 ( -9.635 -5.563 -5.159) 12.264 22.265 ( -1.412 -0.815 2.432) 2.928 22.316 ( -1.618 -0.934 -2.004) 2.740 ======================= Grid point 112 (18/36) ======================= q-point: ( 0.30 0.00 0.33) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 3.67e-09 3.67e-09 3.67e-09 3.67e-09 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 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: 85 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.192 ( -2.825 -1.631 18.183) 18.473 1.389 ( 11.468 6.621 -5.013) 14.159 1.679 ( -0.974 -0.562 -5.596) 5.707 1.744 ( 7.995 4.616 3.391) 9.835 1.850 ( 10.353 5.977 -10.001) 15.586 2.051 ( -0.080 -0.046 4.520) 4.521 2.214 ( 13.867 8.006 1.608) 16.092 2.491 ( -4.684 -2.704 5.704) 7.860 2.613 ( -9.305 -5.372 -6.745) 12.687 2.620 ( -7.113 -4.107 4.697) 9.462 2.678 ( -3.400 -1.963 1.096) 4.076 2.794 ( -3.604 -2.081 0.334) 4.175 3.100 ( 5.326 3.075 -4.783) 7.790 3.242 ( 4.238 2.447 -10.132) 11.252 3.256 ( 16.870 9.740 9.785) 21.799 3.336 ( -1.663 -0.960 -8.664) 8.874 3.419 ( -11.510 -6.645 1.786) 13.410 3.492 ( -2.213 -1.277 4.083) 4.817 3.850 ( -8.652 -4.995 3.642) 10.633 4.057 ( -11.586 -6.689 -3.336) 13.788 4.168 ( -10.106 -5.835 -5.309) 12.820 4.307 ( -0.590 -0.341 6.124) 6.162 4.471 ( -7.396 -4.270 -2.826) 8.995 4.490 ( -5.265 -3.040 -2.983) 6.772 4.666 ( -7.240 -4.180 6.076) 10.335 4.859 ( -3.608 -2.083 4.536) 6.159 4.883 ( -4.514 -2.606 -3.644) 6.360 5.054 ( 1.788 1.032 -3.349) 3.934 5.222 ( -1.569 -0.906 7.788) 7.996 5.341 ( -1.144 -0.660 -4.747) 4.927 5.482 ( -2.241 -1.294 -3.300) 4.193 5.573 ( -6.743 -3.893 2.236) 8.101 5.926 ( 2.346 1.354 -4.443) 5.203 5.952 ( 2.639 1.523 -1.062) 3.227 6.095 ( 3.332 1.924 6.697) 7.723 6.163 ( 5.699 3.290 3.456) 7.433 6.452 ( -5.096 -2.942 -5.479) 8.040 6.603 ( -1.532 -0.885 1.228) 2.154 6.757 ( 2.867 1.655 3.154) 4.573 6.903 ( 6.476 3.739 -3.222) 8.142 7.269 ( 3.034 1.752 -1.641) 3.868 7.399 ( -5.552 -3.206 4.354) 7.750 7.572 ( 1.946 1.124 3.044) 3.784 7.618 ( -3.880 -2.240 -6.434) 7.840 7.827 ( -0.111 -0.064 -2.848) 2.851 7.868 ( -0.705 -0.407 4.269) 4.346 7.967 ( -2.115 -1.221 3.440) 4.219 8.035 ( 0.463 0.267 -6.938) 6.959 8.934 ( 1.791 1.034 -1.143) 2.363 8.942 ( 2.482 1.433 0.774) 2.968 9.646 ( 1.938 1.119 5.401) 5.846 9.744 ( 0.233 0.135 12.223) 12.226 9.980 ( 1.616 0.933 -9.403) 9.586 10.066 ( 1.133 0.654 -2.239) 2.593 10.371 ( -3.007 -1.736 -8.838) 9.495 10.386 ( -2.013 -1.162 8.757) 9.060 10.882 ( -1.234 -0.712 1.398) 1.996 11.012 ( 1.846 1.066 0.075) 2.133 11.051 ( 0.480 0.277 -2.465) 2.527 11.092 ( -0.458 -0.265 1.699) 1.780 11.189 ( 7.233 4.176 1.100) 8.424 11.291 ( 4.187 2.418 -4.366) 6.515 11.813 ( -7.895 -4.558 3.328) 9.705 11.957 ( -9.914 -5.724 -2.908) 11.811 12.115 ( 0.883 0.510 8.414) 8.476 12.282 ( 1.026 0.593 -5.350) 5.479 13.039 ( -1.859 -1.073 0.170) 2.153 13.040 ( -1.287 -0.743 -0.265) 1.509 13.677 ( -16.306 -9.414 5.301) 19.560 13.968 ( -25.760 -14.873 -6.491) 30.445 14.843 ( 14.239 8.221 -2.494) 16.630 14.935 ( 3.854 2.225 2.423) 5.068 15.166 ( -0.216 -0.125 -0.341) 0.422 15.170 ( -0.102 -0.059 0.415) 0.431 15.845 ( 5.866 3.387 1.187) 6.877 15.853 ( 5.977 3.451 -1.117) 6.992 17.299 ( -1.421 -0.820 -2.154) 2.708 17.312 ( 0.640 0.369 3.024) 3.113 17.472 ( 6.928 4.000 2.934) 8.521 17.481 ( 2.062 1.190 -4.422) 5.022 17.651 ( 3.913 2.259 5.506) 7.123 17.699 ( 7.003 4.043 -6.228) 10.207 18.076 ( 2.515 1.452 5.697) 6.395 18.161 ( 4.360 2.517 -4.572) 6.800 20.080 ( 5.365 3.097 13.517) 14.869 20.465 ( -0.562 -0.324 -16.590) 16.602 21.408 ( -3.835 -2.214 5.484) 7.049 21.486 ( -7.329 -4.231 -3.825) 9.287 22.244 ( -0.445 -0.257 1.943) 2.010 22.284 ( -1.100 -0.635 -1.763) 2.173 ======================= Grid point 113 (19/36) ======================= q-point: ( 0.40 0.00 0.33) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 3.67e-09 3.67e-09 3.67e-09 3.67e-09 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 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: 86 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.039 ( -8.684 -5.014 17.496) 20.165 1.404 ( -6.805 -3.929 -14.367) 16.375 1.749 ( 4.874 2.814 2.865) 6.315 1.959 ( 6.145 3.548 -0.505) 7.114 2.040 ( 1.798 1.038 3.522) 4.088 2.110 ( 11.967 6.909 0.143) 13.819 2.290 ( -5.932 -3.425 4.719) 8.318 2.435 ( -4.940 -2.852 7.405) 9.347 2.490 ( 2.477 1.430 -11.105) 11.468 2.590 ( 8.154 4.708 1.329) 9.509 2.627 ( -3.991 -2.304 1.324) 4.795 2.720 ( -2.972 -1.716 -0.537) 3.474 3.096 ( -7.887 -4.553 -11.006) 14.285 3.150 ( -11.810 -6.819 4.154) 14.256 3.165 ( 1.722 0.994 -7.402) 7.665 3.228 ( -1.779 -1.027 4.762) 5.186 3.483 ( 4.617 2.665 3.779) 6.534 3.524 ( -8.892 -5.134 0.654) 10.289 3.743 ( -3.407 -1.967 2.240) 4.527 3.825 ( -10.973 -6.335 -4.266) 13.370 4.195 ( 13.218 7.632 0.581) 15.274 4.236 ( 0.933 0.539 -3.543) 3.703 4.350 ( -5.986 -3.456 0.775) 6.955 4.371 ( -1.514 -0.874 -4.991) 5.288 4.645 ( 2.111 1.219 7.423) 7.813 4.814 ( -0.857 -0.495 8.173) 8.232 4.835 ( -1.042 -0.601 -4.641) 4.795 5.065 ( -1.478 -0.853 -5.548) 5.805 5.196 ( -0.809 -0.467 9.633) 9.678 5.347 ( 1.198 0.692 -4.553) 4.759 5.427 ( -6.071 -3.505 4.374) 8.262 5.429 ( -1.916 -1.106 -7.319) 7.646 5.996 ( 4.134 2.387 -3.823) 6.116 6.010 ( 2.418 1.396 1.586) 3.211 6.125 ( -0.714 -0.412 4.721) 4.793 6.265 ( 1.448 0.836 -2.622) 3.110 6.346 ( -2.059 -1.189 2.038) 3.131 6.566 ( -1.550 -0.895 -1.059) 2.080 6.807 ( 1.590 0.918 4.907) 5.239 7.005 ( 2.233 1.289 -6.490) 6.984 7.251 ( -5.865 -3.386 9.284) 11.492 7.311 ( 1.114 0.643 -4.215) 4.407 7.569 ( -0.124 -0.072 -2.987) 2.991 7.640 ( 2.455 1.418 -1.649) 3.280 7.812 ( -0.930 -0.537 -0.006) 1.074 7.842 ( -1.455 -0.840 1.228) 2.082 7.942 ( -0.357 -0.206 3.005) 3.033 8.039 ( 0.097 0.056 -6.280) 6.281 8.974 ( 1.473 0.850 -0.547) 1.786 8.989 ( 1.361 0.786 0.042) 1.572 9.706 ( 3.177 1.834 3.570) 5.119 9.735 ( -0.949 -0.548 12.325) 12.374 10.004 ( 0.698 0.403 -5.522) 5.581 10.039 ( -2.830 -1.634 -0.778) 3.359 10.354 ( -1.247 -0.720 4.462) 4.689 10.379 ( 2.657 1.534 -9.583) 10.062 10.871 ( 0.361 0.208 3.441) 3.466 11.048 ( 0.413 0.238 -3.027) 3.064 11.059 ( 0.701 0.405 -1.722) 1.903 11.076 ( -0.893 -0.516 1.475) 1.800 11.355 ( 7.292 4.210 0.302) 8.425 11.382 ( 4.159 2.401 -2.758) 5.538 11.650 ( -6.268 -3.619 0.995) 7.305 11.732 ( -9.511 -5.491 -2.220) 11.205 12.135 ( 0.576 0.333 9.814) 9.836 12.303 ( 0.532 0.307 -5.261) 5.297 13.011 ( -0.552 -0.319 0.204) 0.669 13.018 ( -0.560 -0.323 -0.256) 0.695 13.360 ( -10.431 -6.022 4.582) 12.886 13.520 ( -13.274 -7.664 -5.906) 16.427 15.022 ( 2.784 1.607 0.867) 3.329 15.044 ( 3.658 2.112 -0.846) 4.307 15.177 ( 1.489 0.860 -0.950) 1.965 15.181 ( 1.018 0.588 0.883) 1.470 15.940 ( 2.617 1.511 2.451) 3.891 15.979 ( 4.393 2.536 -2.382) 5.604 17.276 ( -0.145 -0.084 -1.338) 1.348 17.342 ( 1.476 0.852 2.939) 3.398 17.465 ( -2.178 -1.257 -3.466) 4.282 17.608 ( 3.087 1.782 2.999) 4.658 17.666 ( 0.077 0.044 -0.157) 0.180 17.760 ( 0.192 0.111 -0.905) 0.932 18.254 ( 9.776 5.644 1.550) 11.394 18.326 ( 7.697 4.444 -2.441) 9.217 20.094 ( -2.236 -1.291 10.771) 11.077 20.379 ( -5.364 -3.097 -10.211) 11.943 21.354 ( -1.291 -0.745 1.544) 2.146 21.370 ( -2.935 -1.694 -1.429) 3.678 22.241 ( 0.043 0.025 1.244) 1.245 22.267 ( -0.397 -0.229 -1.242) 1.324 ======================= Grid point 114 (20/36) ======================= q-point: (-0.50 0.00 0.33) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 3.67e-09 3.67e-09 3.67e-09 3.67e-09 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 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: 85 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.908 ( -0.339 -0.196 19.457) 19.461 1.302 ( 0.136 0.079 -14.769) 14.769 1.828 ( 3.092 1.785 5.085) 6.213 1.921 ( -4.157 -2.400 -3.509) 5.946 2.161 ( -4.303 -2.484 2.122) 5.403 2.175 ( 7.104 4.102 2.197) 8.493 2.347 ( 0.632 0.365 6.795) 6.834 2.422 ( 4.512 2.605 9.558) 10.885 2.518 ( -4.567 -2.637 -7.528) 9.191 2.567 ( 2.974 1.717 2.984) 4.550 2.645 ( -4.140 -2.390 -8.762) 9.981 2.675 ( -0.715 -0.413 -4.396) 4.472 2.912 ( -7.793 -4.499 4.024) 9.858 3.045 ( 5.920 3.418 -6.872) 9.693 3.191 ( -4.340 -2.506 0.890) 5.090 3.227 ( 4.376 2.526 -3.161) 5.960 3.429 ( 5.171 2.986 5.824) 8.341 3.569 ( -7.942 -4.585 -4.259) 10.112 3.608 ( 6.732 3.887 2.290) 8.104 3.684 ( -1.672 -0.965 -2.987) 3.557 4.256 ( -1.618 -0.934 1.554) 2.430 4.312 ( 2.995 1.729 -2.821) 4.463 4.376 ( -1.244 -0.718 -1.091) 1.803 4.377 ( -0.390 -0.225 -3.003) 3.037 4.684 ( 1.016 0.587 6.416) 6.523 4.815 ( -0.886 -0.511 -4.665) 4.776 4.816 ( 1.475 0.852 9.979) 10.123 5.006 ( -2.145 -1.238 -7.190) 7.605 5.186 ( -0.263 -0.152 10.668) 10.672 5.313 ( -3.230 -1.865 3.324) 4.996 5.357 ( 0.200 0.115 -3.305) 3.313 5.445 ( 2.881 1.663 -7.482) 8.188 6.034 ( -1.907 -1.101 4.793) 5.275 6.101 ( 0.737 0.426 0.625) 1.056 6.105 ( 4.432 2.559 -1.648) 5.376 6.190 ( -4.203 -2.426 -6.235) 7.901 6.412 ( 4.613 2.663 5.743) 7.832 6.524 ( -2.393 -1.382 -3.573) 4.517 6.833 ( 0.778 0.449 5.708) 5.779 7.009 ( -1.460 -0.843 -8.007) 8.183 7.156 ( -2.270 -1.310 10.161) 10.493 7.343 ( 1.925 1.111 -5.573) 5.999 7.594 ( 1.624 0.938 1.674) 2.514 7.649 ( -1.925 -1.111 -2.722) 3.514 7.800 ( 0.218 0.126 2.171) 2.185 7.818 ( -0.347 -0.200 -0.983) 1.061 7.943 ( 0.357 0.206 0.490) 0.641 8.047 ( 0.671 0.387 -5.758) 5.809 8.994 ( 0.296 0.171 0.040) 0.345 8.998 ( -0.559 -0.323 -0.307) 0.715 9.708 ( -1.205 -0.696 11.955) 12.036 9.778 ( 2.893 1.671 2.594) 4.230 9.970 ( -2.989 -1.725 -2.864) 4.485 10.021 ( 0.998 0.576 -0.263) 1.182 10.317 ( -2.198 -1.269 -0.129) 2.542 10.446 ( 2.760 1.594 -7.435) 8.090 10.897 ( 1.743 1.006 5.232) 5.605 11.020 ( -2.199 -1.270 -5.020) 5.626 11.056 ( -0.780 -0.450 0.769) 1.184 11.087 ( 1.242 0.717 -1.854) 2.344 11.473 ( 1.456 0.840 0.956) 1.934 11.515 ( 4.101 2.368 -2.064) 5.165 11.535 ( -5.088 -2.937 -0.153) 5.877 11.544 ( -0.824 -0.476 -1.253) 1.573 12.139 ( -0.106 -0.061 9.832) 9.833 12.309 ( 0.139 0.080 -4.862) 4.865 13.008 ( 0.024 0.014 0.171) 0.174 13.013 ( -0.039 -0.022 -0.237) 0.241 13.240 ( 0.455 0.263 4.470) 4.500 13.366 ( -0.379 -0.219 -5.851) 5.867 15.055 ( 0.348 0.201 0.540) 0.673 15.067 ( -0.348 -0.201 -0.459) 0.610 15.193 ( -0.555 -0.320 0.563) 0.853 15.209 ( 0.600 0.346 -0.760) 1.028 15.967 ( -0.285 -0.165 2.809) 2.828 16.033 ( 0.322 0.186 -2.650) 2.676 17.298 ( 1.851 1.069 0.226) 2.149 17.311 ( -3.315 -1.914 -0.988) 3.953 17.501 ( 5.357 3.093 2.797) 6.789 17.560 ( -3.980 -2.298 -2.143) 5.071 17.725 ( 1.982 1.145 0.730) 2.403 17.738 ( -2.119 -1.223 -0.340) 2.470 18.393 ( 0.894 0.516 0.244) 1.061 18.416 ( -0.792 -0.457 -1.731) 1.958 20.064 ( 0.811 0.468 10.201) 10.244 20.296 ( -0.653 -0.377 -8.957) 8.989 21.336 ( -0.380 -0.219 0.246) 0.503 21.343 ( 0.285 0.165 -0.265) 0.423 22.241 ( -0.074 -0.043 0.907) 0.911 22.264 ( 0.078 0.045 -0.953) 0.957 ======================= Grid point 116 (21/36) ======================= q-point: (-0.40 0.00 0.33) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 3.67e-09 3.67e-09 3.67e-09 3.67e-09 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 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: 86 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.040 ( 9.397 5.425 17.168) 20.309 1.401 ( 6.801 3.927 -13.477) 15.598 1.813 ( -6.280 -3.626 -3.469) 8.038 1.873 ( -2.061 -1.190 5.920) 6.380 2.116 ( -0.667 -0.385 -3.025) 3.122 2.200 ( -6.521 -3.765 12.589) 14.669 2.229 ( -14.410 -8.320 -8.477) 18.675 2.344 ( 6.601 3.811 1.493) 7.767 2.490 ( -1.608 -0.928 8.395) 8.598 2.592 ( 1.693 0.977 -5.227) 5.581 2.703 ( 0.188 0.108 -4.637) 4.642 2.715 ( 8.469 4.890 2.716) 10.149 2.868 ( 2.718 1.569 2.302) 3.892 3.146 ( 1.320 0.762 -2.329) 2.783 3.192 ( 5.155 2.976 -1.526) 6.145 3.354 ( 7.035 4.061 -4.779) 9.425 3.542 ( 5.901 3.407 1.304) 6.938 3.560 ( -2.166 -1.250 -2.259) 3.370 3.718 ( 7.581 4.377 4.125) 9.677 3.811 ( 9.577 5.529 -4.035) 11.772 4.184 ( -5.260 -3.037 0.857) 6.134 4.223 ( -11.582 -6.687 -2.178) 13.549 4.323 ( 4.256 2.457 0.290) 4.923 4.390 ( 2.745 1.585 -3.945) 5.061 4.689 ( 0.347 0.200 7.766) 7.776 4.801 ( -0.319 -0.184 -5.854) 5.865 4.880 ( 2.914 1.683 10.811) 11.323 4.977 ( -1.056 -0.609 -6.752) 6.861 5.172 ( -0.307 -0.177 9.483) 9.490 5.323 ( 3.876 2.238 1.420) 4.695 5.373 ( 0.670 0.387 -4.899) 4.959 5.520 ( 3.477 2.007 -3.477) 5.311 5.954 ( -3.959 -2.286 -0.051) 4.572 6.066 ( -4.555 -2.630 -3.502) 6.318 6.142 ( 1.629 0.941 5.215) 5.544 6.201 ( 1.203 0.695 0.173) 1.400 6.466 ( -2.157 -1.245 -5.153) 5.723 6.528 ( 5.601 3.234 1.203) 6.579 6.834 ( -1.015 -0.586 6.218) 6.328 6.953 ( -3.412 -1.970 -6.720) 7.790 7.160 ( 2.708 1.564 8.945) 9.476 7.391 ( 1.818 1.050 -2.893) 3.574 7.571 ( -4.305 -2.486 -3.543) 6.105 7.629 ( 1.885 1.089 -0.884) 2.350 7.815 ( -0.290 -0.167 -0.458) 0.567 7.823 ( 1.417 0.818 4.713) 4.989 7.958 ( 0.988 0.570 -1.728) 2.071 8.067 ( 0.949 0.548 -5.726) 5.830 8.965 ( -2.177 -1.257 -0.041) 2.514 8.986 ( -1.023 -0.590 0.151) 1.191 9.685 ( -0.801 -0.462 10.834) 10.873 9.821 ( 0.591 0.341 3.754) 3.816 9.909 ( -2.259 -1.304 -5.005) 5.644 10.063 ( 3.022 1.745 4.446) 5.651 10.248 ( -3.885 -2.243 -4.527) 6.373 10.499 ( 2.056 1.187 -5.466) 5.959 10.941 ( 1.931 1.115 5.422) 5.862 10.968 ( -1.978 -1.142 -4.529) 5.073 11.041 ( -0.547 -0.316 0.120) 0.643 11.110 ( 0.759 0.438 -1.328) 1.591 11.351 ( -7.486 -4.322 0.344) 8.651 11.386 ( -5.722 -3.303 -3.126) 7.309 11.664 ( 7.803 4.505 3.315) 9.601 11.697 ( 8.577 4.952 -2.813) 10.296 12.134 ( -0.344 -0.199 9.196) 9.204 12.308 ( -0.474 -0.274 -5.057) 5.087 13.012 ( 0.566 0.327 0.250) 0.700 13.017 ( 0.533 0.308 -0.292) 0.682 13.384 ( 11.952 6.900 5.262) 14.770 13.496 ( 11.472 6.623 -6.565) 14.784 15.023 ( -4.363 -2.519 0.914) 5.120 15.043 ( -2.145 -1.239 -0.818) 2.609 15.163 ( -1.090 -0.629 0.249) 1.283 15.199 ( -1.149 -0.664 -0.534) 1.430 15.926 ( -3.269 -1.887 1.994) 4.269 15.995 ( -3.669 -2.119 -2.026) 4.696 17.258 ( -1.029 -0.594 0.066) 1.190 17.345 ( 1.854 1.071 2.188) 3.061 17.472 ( -3.444 -1.988 -3.555) 5.334 17.634 ( 1.221 0.705 2.435) 2.814 17.685 ( 1.958 1.130 -3.280) 3.984 17.714 ( -3.234 -1.867 2.736) 4.630 18.275 ( -10.419 -6.015 1.882) 12.177 18.311 ( -6.915 -3.992 -3.088) 8.561 20.120 ( 2.620 1.513 11.265) 11.664 20.359 ( 5.155 2.976 -11.041) 12.543 21.337 ( 0.581 0.335 1.319) 1.479 21.383 ( 3.412 1.970 -0.939) 4.051 22.238 ( -0.143 -0.083 1.156) 1.167 22.270 ( 0.496 0.286 -1.158) 1.292 ======================= Grid point 117 (22/36) ======================= q-point: (-0.30 0.00 0.33) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 3.67e-09 3.67e-09 3.67e-09 3.67e-09 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 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: 85 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.173 ( 0.041 0.024 14.621) 14.621 1.547 ( 5.721 3.303 -11.221) 13.021 1.608 ( -11.603 -6.699 -1.403) 13.472 1.639 ( -16.588 -9.577 7.139) 20.441 1.930 ( -8.742 -5.047 -11.686) 15.442 2.153 ( 2.161 1.248 7.882) 8.268 2.166 ( 0.742 0.429 -4.548) 4.628 2.402 ( 0.369 0.213 6.476) 6.490 2.516 ( 3.146 1.817 7.303) 8.156 2.645 ( -3.490 -2.015 -1.860) 4.438 2.759 ( 10.022 5.786 -1.954) 11.736 2.834 ( -5.675 -3.276 -3.720) 7.535 2.939 ( 3.670 2.119 8.039) 9.087 3.181 ( 1.544 0.892 -5.709) 5.981 3.303 ( -10.667 -6.159 -3.403) 12.779 3.330 ( 3.937 2.273 2.774) 5.325 3.550 ( 9.736 5.621 -3.547) 11.789 3.578 ( -6.142 -3.546 -7.855) 10.583 3.961 ( 15.296 8.831 4.992) 18.354 3.972 ( 4.226 2.440 -4.976) 6.969 4.060 ( 3.081 1.779 4.069) 5.405 4.344 ( 12.570 7.257 1.652) 14.608 4.423 ( -0.105 -0.061 -0.168) 0.207 4.464 ( 7.890 4.555 -1.876) 9.302 4.764 ( 6.920 3.995 7.277) 10.807 4.816 ( 3.352 1.935 -6.504) 7.569 4.929 ( 2.473 1.428 6.478) 7.080 4.963 ( 0.024 0.014 -4.364) 4.364 5.201 ( 2.979 1.720 6.872) 7.684 5.373 ( -0.551 -0.318 -4.508) 4.552 5.452 ( 6.884 3.975 -0.716) 7.981 5.596 ( 3.127 1.805 0.077) 3.611 5.874 ( -3.023 -1.745 -0.454) 3.520 5.964 ( -4.470 -2.581 -1.855) 5.485 6.139 ( -2.164 -1.250 4.817) 5.426 6.174 ( -3.318 -1.916 1.121) 3.992 6.454 ( 1.269 0.733 -4.106) 4.360 6.645 ( 3.955 2.283 -2.896) 5.408 6.782 ( -3.434 -1.983 5.131) 6.485 6.852 ( -5.488 -3.169 -4.262) 7.637 7.256 ( 4.305 2.485 3.153) 5.887 7.385 ( -2.968 -1.714 2.144) 4.043 7.490 ( -1.534 -0.886 0.219) 1.785 7.715 ( 5.854 3.380 -5.682) 8.830 7.800 ( -1.012 -0.584 1.031) 1.558 7.848 ( 0.671 0.387 5.280) 5.336 7.986 ( 1.511 0.872 -2.834) 3.328 8.079 ( -0.119 -0.069 -5.526) 5.527 8.910 ( -2.376 -1.372 0.696) 2.830 8.951 ( -1.897 -1.095 -0.189) 2.198 9.670 ( -0.692 -0.400 10.088) 10.120 9.805 ( -1.805 -1.042 7.433) 7.719 9.870 ( -1.108 -0.640 -7.603) 7.709 10.143 ( -4.402 -2.542 -9.012) 10.347 10.166 ( 5.336 3.081 8.305) 10.341 10.550 ( 2.716 1.568 -3.817) 4.941 10.940 ( -0.441 -0.254 -3.066) 3.108 10.972 ( 0.494 0.285 3.283) 3.332 11.031 ( -0.413 -0.239 -0.386) 0.613 11.119 ( -0.086 -0.050 -0.433) 0.444 11.201 ( -5.345 -3.086 2.794) 6.774 11.241 ( -7.010 -4.047 -3.993) 9.026 11.862 ( 9.406 5.431 5.061) 11.983 11.907 ( 9.616 5.552 -4.436) 11.956 12.125 ( -0.420 -0.243 7.845) 7.860 12.281 ( -1.549 -0.895 -5.464) 5.750 13.035 ( 1.386 0.800 0.099) 1.604 13.043 ( 1.734 1.001 -0.143) 2.007 13.776 ( 22.592 13.044 8.851) 27.548 13.846 ( 17.236 9.951 -8.836) 21.775 14.830 ( -12.411 -7.166 -1.081) 14.372 14.965 ( -3.300 -1.905 0.053) 3.811 15.162 ( 0.599 0.346 0.041) 0.693 15.179 ( -0.395 -0.228 -0.234) 0.512 15.830 ( -4.843 -2.796 0.780) 5.647 15.868 ( -7.364 -4.252 -0.684) 8.531 17.261 ( 0.922 0.533 0.964) 1.437 17.360 ( -0.776 -0.448 1.369) 1.636 17.413 ( -1.937 -1.118 -1.552) 2.722 17.534 ( -5.850 -3.377 -2.044) 7.057 17.583 ( -7.815 -4.512 4.297) 9.995 17.787 ( -1.915 -1.106 -6.690) 7.046 18.029 ( -5.267 -3.041 7.089) 9.341 18.181 ( -3.161 -1.825 -3.574) 5.109 20.102 ( -5.862 -3.384 13.908) 15.468 20.452 ( 1.107 0.639 -17.563) 17.610 21.379 ( 3.669 2.118 5.384) 6.851 21.504 ( 7.299 4.214 -3.058) 8.966 22.240 ( 0.467 0.270 1.838) 1.915 22.288 ( 1.067 0.616 -1.652) 2.061 ======================= Grid point 118 (23/36) ======================= q-point: (-0.20 0.00 0.33) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 3.67e-09 3.67e-09 3.67e-09 3.67e-09 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 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: 86 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.071 ( -6.919 -3.995 10.037) 12.829 1.238 ( -18.054 -10.423 12.284) 24.197 1.326 ( -12.389 -7.153 4.942) 15.135 1.669 ( 4.860 2.806 -12.357) 13.572 1.746 ( -7.618 -4.398 -8.696) 12.370 2.016 ( -26.376 -15.228 -9.724) 31.971 2.193 ( 1.074 0.620 -4.453) 4.623 2.403 ( -1.890 -1.091 12.478) 12.667 2.438 ( -4.242 -2.449 18.600) 19.234 2.500 ( -10.095 -5.828 -0.426) 11.664 2.679 ( 6.183 3.570 2.914) 7.711 2.891 ( -3.146 -1.816 -12.434) 12.954 3.016 ( 2.914 1.682 5.255) 6.240 3.197 ( -0.223 -0.129 -11.410) 11.413 3.282 ( 4.338 2.504 -2.008) 5.396 3.342 ( 10.694 6.174 -10.367) 16.123 3.632 ( 5.066 2.925 4.164) 7.180 3.782 ( 9.184 5.302 2.325) 10.856 4.081 ( 1.627 0.940 14.974) 15.091 4.167 ( 7.773 4.488 -4.177) 9.899 4.333 ( 13.990 8.077 -0.111) 16.154 4.429 ( 1.900 1.097 -3.717) 4.317 4.460 ( 1.219 0.704 -4.255) 4.482 4.662 ( 6.491 3.748 -1.057) 7.570 4.868 ( 1.066 0.616 9.742) 9.820 4.959 ( 0.246 0.142 -2.394) 2.411 5.072 ( 16.927 9.773 -1.021) 19.572 5.130 ( 15.159 8.752 -0.053) 17.504 5.303 ( 5.702 3.292 4.839) 8.171 5.378 ( 1.997 1.153 -3.333) 4.053 5.614 ( 6.908 3.988 -3.668) 8.780 5.663 ( 2.856 1.649 4.377) 5.480 5.811 ( -2.791 -1.611 0.534) 3.266 5.862 ( -4.500 -2.598 0.263) 5.202 6.062 ( -3.918 -2.262 0.516) 4.553 6.064 ( -6.215 -3.588 -0.523) 7.195 6.502 ( 2.388 1.379 -1.575) 3.176 6.668 ( -3.037 -1.753 1.159) 3.693 6.708 ( -1.834 -1.059 -4.487) 4.961 6.711 ( -6.666 -3.849 -1.754) 7.895 7.262 ( -7.474 -4.315 4.719) 9.836 7.278 ( -2.047 -1.182 -6.447) 6.866 7.557 ( 6.313 3.645 7.686) 10.593 7.778 ( -0.575 -0.332 2.422) 2.511 7.809 ( -0.102 -0.059 4.692) 4.694 7.880 ( 2.331 1.346 -5.760) 6.358 8.056 ( 6.292 3.633 -4.591) 8.595 8.060 ( -1.233 -0.712 -3.259) 3.557 8.874 ( -0.505 -0.292 1.429) 1.544 8.911 ( -1.353 -0.781 -0.450) 1.626 9.650 ( -1.046 -0.604 10.119) 10.191 9.750 ( -2.799 -1.616 10.096) 10.601 9.859 ( -0.012 -0.007 -10.014) 10.014 10.030 ( -4.782 -2.761 -9.987) 11.412 10.341 ( 9.882 5.705 10.546) 15.538 10.635 ( 4.961 2.865 -2.096) 6.101 10.945 ( 0.806 0.465 -1.507) 1.771 10.959 ( -1.315 -0.759 1.054) 1.848 11.018 ( -0.770 -0.444 -0.672) 1.114 11.066 ( -7.430 -4.290 -1.924) 8.793 11.113 ( -1.356 -0.783 -0.979) 1.847 11.118 ( -2.412 -1.392 3.144) 4.200 12.060 ( 5.675 3.276 3.050) 7.227 12.067 ( 2.329 1.345 -3.201) 4.181 12.135 ( 3.553 2.051 9.797) 10.621 12.309 ( 6.470 3.736 -6.529) 9.922 13.072 ( 1.812 1.046 -0.117) 2.095 13.087 ( 1.873 1.082 0.082) 2.165 14.018 ( -8.241 -4.758 -3.762) 10.232 14.401 ( 32.002 18.476 15.839) 40.205 14.463 ( -20.001 -11.547 -8.881) 24.744 15.097 ( 17.048 9.843 -1.272) 19.726 15.176 ( -0.029 -0.017 -0.012) 0.036 15.178 ( 0.618 0.357 -0.275) 0.764 15.720 ( -0.912 -0.527 -2.742) 2.938 15.726 ( -3.344 -1.931 1.989) 4.344 17.277 ( -0.178 -0.103 0.034) 0.208 17.298 ( -4.811 -2.777 1.244) 5.692 17.382 ( -0.842 -0.486 -1.540) 1.821 17.401 ( -7.052 -4.072 2.577) 8.541 17.406 ( -4.779 -2.759 -1.718) 5.779 17.534 ( -13.793 -7.963 -1.409) 15.989 18.117 ( 6.990 4.036 2.072) 8.333 18.186 ( 3.021 1.744 -1.656) 3.861 19.795 ( -22.298 -12.874 17.104) 30.911 20.327 ( -13.942 -8.049 -30.698) 34.663 21.518 ( 8.582 4.955 10.585) 14.499 21.697 ( 9.161 5.289 -4.638) 11.550 22.263 ( 1.518 0.876 2.381) 2.957 22.318 ( 1.517 0.876 -1.943) 2.616 ======================= Grid point 119 (24/36) ======================= q-point: (-0.10 0.00 0.33) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 3.67e-09 3.67e-09 3.67e-09 3.67e-09 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 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: 85 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.830 ( -17.447 -10.073 18.444) 27.314 0.914 ( -11.189 -6.460 11.737) 17.456 1.055 ( -11.844 -6.838 -11.260) 17.715 1.254 ( -26.753 -15.446 22.098) 37.981 1.446 ( -19.543 -11.283 -18.979) 29.486 1.809 ( 4.882 2.818 -11.278) 12.608 2.077 ( -5.377 -3.104 11.026) 12.654 2.303 ( -6.756 -3.900 21.971) 23.315 2.445 ( 6.381 3.684 -18.968) 20.349 2.528 ( 9.136 5.275 -0.507) 10.562 2.797 ( 1.404 0.811 -6.160) 6.370 2.843 ( 1.167 0.674 -15.588) 15.646 3.096 ( 4.425 2.555 10.732) 11.887 3.308 ( 5.142 2.968 -8.225) 10.144 3.402 ( 5.169 2.985 4.252) 7.329 3.603 ( 11.608 6.702 -12.657) 18.435 3.657 ( -3.115 -1.798 13.726) 14.189 3.899 ( 1.460 0.843 0.233) 1.701 4.056 ( -3.056 -1.764 15.687) 16.079 4.384 ( 9.296 5.367 0.769) 10.762 4.395 ( -1.058 -0.611 -11.179) 11.246 4.539 ( 7.612 4.395 -5.862) 10.565 4.628 ( 5.390 3.112 2.580) 6.737 4.721 ( -1.025 -0.592 1.078) 1.601 4.893 ( 1.884 1.088 9.705) 9.946 5.016 ( 7.774 4.489 -0.704) 9.005 5.426 ( 10.944 6.319 -0.208) 12.639 5.440 ( 5.938 3.428 3.866) 7.872 5.463 ( 11.616 6.706 -0.160) 13.414 5.489 ( 7.372 4.256 -4.326) 9.548 5.720 ( 1.466 0.846 8.723) 8.886 5.725 ( 0.904 0.522 -1.343) 1.701 5.745 ( -2.019 -1.166 -0.503) 2.385 5.766 ( -3.366 -1.943 3.324) 5.114 5.898 ( -8.196 -4.732 -3.910) 10.240 6.004 ( -0.220 -0.127 -6.545) 6.550 6.541 ( 0.450 0.260 0.198) 0.556 6.580 ( -3.656 -2.111 -0.468) 4.248 6.589 ( -2.745 -1.585 -0.260) 3.181 6.633 ( -5.384 -3.108 -5.923) 8.587 7.073 ( -8.154 -4.708 6.809) 11.620 7.210 ( -3.401 -1.964 -7.682) 8.628 7.674 ( 2.707 1.563 4.149) 5.195 7.767 ( -2.681 -1.548 5.611) 6.408 7.798 ( 2.359 1.362 -0.644) 2.798 7.882 ( -1.515 -0.875 -5.754) 6.014 8.065 ( 2.996 1.730 6.567) 7.423 8.255 ( 8.948 5.166 -7.909) 13.012 8.899 ( 2.929 1.691 1.449) 3.680 8.903 ( 0.730 0.422 0.637) 1.057 9.630 ( -0.470 -0.271 9.831) 9.846 9.686 ( -2.695 -1.556 10.427) 10.881 9.863 ( 0.340 0.196 -10.549) 10.556 9.935 ( -3.477 -2.007 -10.106) 10.875 10.628 ( 15.310 8.839 10.884) 20.760 10.763 ( 5.379 3.105 1.802) 6.467 10.893 ( -6.654 -3.842 0.832) 7.728 10.933 ( -0.940 -0.543 0.264) 1.117 10.976 ( 1.780 1.028 0.424) 2.098 10.998 ( -0.813 -0.470 0.387) 1.016 11.065 ( -1.926 -1.112 -1.865) 2.903 11.084 ( -1.326 -0.766 -1.228) 1.963 12.082 ( 1.310 0.756 0.135) 1.519 12.106 ( 2.021 1.167 0.024) 2.334 12.317 ( 10.666 6.158 14.226) 18.817 12.523 ( 10.069 5.813 -5.889) 13.033 13.111 ( 1.434 0.828 -0.268) 1.677 13.117 ( 0.731 0.422 0.229) 0.875 13.563 ( -26.641 -15.381 5.147) 31.190 13.879 ( -32.891 -18.990 -21.102) 43.448 15.082 ( 16.835 9.719 8.941) 21.396 15.175 ( -0.071 -0.041 0.227) 0.242 15.188 ( 0.264 0.152 -0.341) 0.458 15.241 ( -3.881 -2.241 0.438) 4.503 15.921 ( 36.136 20.863 24.823) 48.551 16.307 ( 49.375 28.507 -10.796) 58.027 17.183 ( -4.289 -2.476 1.911) 5.308 17.226 ( -3.749 -2.165 -2.806) 5.160 17.262 ( -7.673 -4.430 1.404) 8.971 17.268 ( -4.001 -2.310 -1.424) 4.834 17.367 ( -0.485 -0.280 1.668) 1.759 17.382 ( 0.252 0.145 -0.696) 0.754 18.254 ( 4.498 2.597 0.665) 5.236 18.275 ( 3.784 2.185 -0.803) 4.442 19.050 ( -43.646 -25.199 14.969) 52.574 19.672 ( -49.852 -28.782 -46.896) 74.249 21.755 ( 11.596 6.695 9.950) 16.682 21.889 ( 6.929 4.001 -3.583) 8.767 22.302 ( 1.618 0.934 2.253) 2.927 22.351 ( 1.210 0.698 -1.792) 2.272 ======================= Grid point 121 (25/36) ======================= q-point: ( 0.10 0.10 0.33) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 3.67e-09 3.67e-09 3.67e-09 3.67e-09 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 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: 150 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.992 ( 1.033 19.703 15.035) 24.806 1.105 ( 7.433 9.725 20.731) 24.075 1.322 ( 16.136 9.252 -11.702) 21.975 1.674 ( 4.988 9.529 -19.915) 22.634 1.737 ( 1.488 1.969 2.017) 3.187 1.805 ( 6.810 17.369 -3.486) 18.979 2.132 ( -1.233 14.431 12.956) 19.432 2.332 ( 6.841 6.404 -1.063) 9.430 2.481 ( 5.485 5.778 13.644) 15.799 2.561 ( 7.989 -5.806 -3.636) 10.524 2.748 ( -0.535 -6.886 -0.614) 6.934 2.846 ( 0.285 4.940 -18.523) 19.172 3.006 ( -5.248 -2.685 7.569) 9.594 3.149 ( -10.733 -7.728 -4.821) 14.077 3.252 ( -6.729 -2.827 0.685) 7.331 3.454 ( -1.657 -12.498 -11.096) 16.795 3.692 ( -0.112 -3.802 8.392) 9.214 3.806 ( -6.244 -6.579 -0.284) 9.074 4.110 ( 3.370 2.534 16.819) 17.340 4.267 ( -10.759 -6.535 -3.978) 13.201 4.312 ( -0.415 -12.629 -4.146) 13.298 4.453 ( 2.377 1.239 -10.112) 10.461 4.596 ( -2.907 -8.241 1.998) 8.965 4.622 ( -5.623 -3.496 -0.316) 6.629 4.862 ( -1.816 -0.685 8.483) 8.702 4.980 ( 1.756 -2.857 -1.178) 3.554 5.117 ( -9.723 -17.644 2.978) 20.364 5.192 ( -10.729 -14.412 -3.121) 18.237 5.392 ( -2.258 -6.478 2.618) 7.343 5.447 ( -3.830 -6.754 -2.050) 8.031 5.619 ( -5.015 1.243 2.380) 5.689 5.698 ( 3.602 -4.798 -3.579) 6.986 5.834 ( 7.661 -0.070 2.015) 7.922 5.869 ( -6.556 2.452 -0.188) 7.002 5.942 ( 6.124 5.325 3.396) 8.797 6.019 ( -1.418 6.406 -2.766) 7.120 6.563 ( 2.751 -1.041 0.524) 2.988 6.638 ( 0.406 3.837 1.404) 4.106 6.643 ( 0.910 3.757 -3.838) 5.447 6.690 ( 2.088 4.440 -4.571) 6.706 7.180 ( 1.276 8.726 4.376) 9.845 7.308 ( 5.900 3.190 -6.414) 9.281 7.630 ( -0.089 -7.638 7.740) 10.875 7.738 ( -2.907 -0.198 0.706) 2.998 7.819 ( 1.258 1.470 3.754) 4.224 7.900 ( -0.356 -0.558 -2.430) 2.519 8.023 ( -1.899 1.184 -2.123) 3.085 8.109 ( -4.125 -7.599 -5.374) 10.181 8.879 ( 0.552 -0.284 1.499) 1.622 8.902 ( 0.167 0.730 -0.566) 0.939 9.633 ( -0.534 1.111 9.247) 9.328 9.720 ( 0.501 2.511 10.390) 10.701 9.892 ( 3.136 0.587 -9.688) 10.199 9.990 ( 1.316 4.271 -9.526) 10.523 10.454 ( -1.665 -11.565 12.032) 16.772 10.619 ( -7.950 -4.693 -2.249) 9.502 10.925 ( 1.191 -0.095 -0.111) 1.200 10.946 ( -0.643 1.502 -1.403) 2.153 11.017 ( 1.260 0.566 1.499) 2.039 11.052 ( 0.428 0.961 -1.728) 2.024 11.099 ( 0.916 5.209 0.826) 5.354 11.119 ( 5.304 4.002 -0.891) 6.704 12.065 ( -3.417 0.694 2.720) 4.423 12.106 ( 2.262 0.922 -1.244) 2.741 12.148 ( -5.139 -8.490 10.089) 14.151 12.355 ( -5.419 -11.031 -6.547) 13.925 13.082 ( -1.189 -2.509 0.160) 2.781 13.086 ( -1.426 -2.038 -0.209) 2.496 14.024 ( 19.317 18.601 3.431) 27.036 14.151 ( -6.841 17.525 -8.455) 20.626 14.766 ( -0.331 -34.182 14.486) 37.127 15.015 ( -20.918 -19.621 -7.792) 29.719 15.234 ( -0.161 3.942 1.324) 4.162 15.257 ( 4.271 2.924 -0.741) 5.229 15.668 ( -2.410 2.802 4.066) 5.495 15.774 ( -4.700 -13.030 -4.623) 14.603 17.261 ( 2.321 5.661 1.104) 6.217 17.278 ( 1.608 0.452 -0.304) 1.698 17.330 ( 0.359 2.037 -0.083) 2.070 17.347 ( 2.931 4.581 -1.512) 5.645 17.428 ( 4.912 6.566 2.146) 8.476 17.473 ( 5.248 11.308 -1.805) 12.597 18.166 ( -3.026 -6.344 1.622) 7.214 18.203 ( -2.702 -3.718 -1.477) 4.827 19.636 ( 15.435 27.515 17.383) 36.020 20.224 ( 11.805 20.018 -35.039) 42.045 21.582 ( -4.754 -9.735 11.227) 15.602 21.749 ( -5.650 -9.035 -4.834) 11.701 22.274 ( -0.887 -1.678 2.430) 3.083 22.327 ( -0.949 -1.513 -1.972) 2.660 ======================= Grid point 122 (26/36) ======================= q-point: ( 0.20 0.10 0.33) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 3.67e-09 3.67e-09 3.67e-09 3.67e-09 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 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: 150 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.193 ( 4.027 5.235 20.114) 21.171 1.330 ( 5.184 13.723 3.798) 15.153 1.666 ( 10.671 2.634 -10.952) 15.516 1.670 ( 2.864 -1.119 -11.104) 11.522 1.838 ( -2.906 13.105 0.231) 13.425 1.989 ( 9.811 4.561 -0.213) 10.822 2.193 ( -1.330 11.458 5.318) 12.702 2.486 ( 1.485 -8.426 5.458) 10.149 2.597 ( 0.808 -3.513 -2.277) 4.263 2.657 ( -2.970 -6.917 1.002) 7.595 2.789 ( -1.772 -0.748 3.856) 4.309 2.863 ( -9.330 -0.856 -4.316) 10.316 2.952 ( 13.094 4.998 6.058) 15.269 3.011 ( 8.355 2.980 -3.644) 9.590 3.220 ( 2.543 6.627 -3.679) 7.995 3.326 ( 0.614 -2.916 -6.640) 7.278 3.553 ( -8.189 -7.523 1.972) 11.293 3.609 ( -9.594 -4.221 -2.891) 10.873 3.974 ( -11.158 -5.165 1.229) 12.357 4.159 ( -3.363 -6.541 -0.220) 7.359 4.261 ( 3.276 -0.122 8.164) 8.798 4.349 ( -13.152 -4.255 -1.631) 13.919 4.445 ( -3.359 -7.839 -5.688) 10.251 4.510 ( -3.677 -8.331 -3.130) 9.630 4.764 ( -5.469 -12.817 4.073) 14.518 4.830 ( -8.623 -8.738 -0.096) 12.276 4.861 ( -0.542 -9.708 6.456) 11.671 5.032 ( 1.081 0.389 -4.198) 4.352 5.305 ( -2.943 0.097 1.194) 3.178 5.330 ( -2.158 -3.854 -1.875) 4.798 5.555 ( -5.155 3.684 -0.593) 6.363 5.676 ( -4.013 -3.874 -1.683) 5.826 5.820 ( 1.713 1.583 -0.361) 2.360 5.957 ( 7.382 -2.680 1.583) 8.011 6.053 ( -0.957 7.074 0.887) 7.194 6.107 ( 6.082 3.761 3.698) 8.050 6.554 ( -5.061 1.555 -3.312) 6.245 6.632 ( -1.596 0.335 -1.152) 1.997 6.701 ( 3.109 1.043 1.995) 3.838 6.818 ( 6.640 3.126 -2.352) 7.706 7.274 ( 0.924 5.929 0.839) 6.059 7.404 ( 1.428 -2.463 -0.644) 2.920 7.548 ( 0.506 -2.866 6.715) 7.318 7.670 ( -4.255 -1.652 -5.533) 7.173 7.844 ( 0.170 0.948 1.482) 1.767 7.863 ( -1.483 -1.818 0.381) 2.377 7.983 ( -1.228 -1.914 1.672) 2.823 8.060 ( -0.896 2.746 -6.684) 7.281 8.910 ( 2.232 0.852 1.247) 2.695 8.923 ( 0.971 1.549 -1.154) 2.162 9.645 ( 0.334 2.191 7.265) 7.596 9.748 ( 0.375 1.563 10.310) 10.435 9.961 ( 2.784 1.931 -8.094) 8.775 10.055 ( 1.850 3.055 -6.729) 7.618 10.351 ( -0.215 -7.061 9.663) 11.970 10.452 ( -6.675 -1.859 -6.007) 9.171 10.915 ( -2.072 1.104 0.386) 2.379 10.985 ( 3.273 -0.076 -0.504) 3.313 11.022 ( 0.341 0.663 -0.033) 0.746 11.079 ( 1.506 -0.641 -0.095) 1.640 11.177 ( 2.060 7.120 1.073) 7.489 11.263 ( 4.590 5.046 -2.878) 7.403 11.917 ( -9.202 -4.376 6.682) 12.185 12.082 ( 1.342 -2.032 5.566) 6.075 12.086 ( -9.370 -2.381 -3.603) 10.317 12.218 ( 3.937 -5.514 -5.145) 8.507 13.034 ( -0.865 -2.916 0.086) 3.043 13.040 ( -0.885 -2.788 -0.156) 2.930 13.934 ( -20.961 -3.570 4.997) 21.842 14.297 ( -28.838 -13.367 -4.399) 32.088 14.458 ( 19.301 -10.997 -3.950) 22.562 14.617 ( 11.106 -19.851 2.284) 22.861 15.313 ( -1.063 12.529 0.551) 12.586 15.355 ( -1.302 12.253 -0.188) 12.323 15.766 ( 6.212 3.798 0.597) 7.306 15.786 ( 4.833 2.725 -0.654) 5.587 17.284 ( 0.803 -0.985 1.677) 2.104 17.310 ( -0.496 -0.731 -1.989) 2.177 17.399 ( 5.583 3.838 2.999) 7.409 17.451 ( 3.251 3.629 -3.317) 5.894 17.607 ( 5.648 6.747 5.309) 10.277 17.699 ( 4.116 12.066 -6.360) 14.247 18.077 ( -0.350 -0.411 5.311) 5.338 18.164 ( 0.512 3.310 -3.785) 5.054 20.009 ( 7.572 7.988 14.846) 18.481 20.439 ( 2.620 1.209 -20.668) 20.869 21.439 ( -3.423 -4.822 7.328) 9.416 21.555 ( -6.769 -7.067 -4.338) 10.705 22.248 ( -0.550 -0.737 2.197) 2.382 22.296 ( -1.038 -0.887 -1.944) 2.375 ======================= Grid point 123 (27/36) ======================= q-point: ( 0.30 0.10 0.33) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 3.67e-09 3.67e-09 3.67e-09 3.67e-09 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 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: 150 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.143 ( -8.114 -4.107 16.416) 18.767 1.480 ( -4.110 0.319 -11.120) 11.859 1.660 ( 7.257 1.270 2.281) 7.713 1.928 ( 12.585 2.663 -4.748) 13.712 1.975 ( 0.346 13.540 -1.242) 13.601 2.095 ( -0.886 5.131 5.000) 7.219 2.321 ( 0.659 0.027 2.910) 2.984 2.412 ( -0.271 -5.175 5.452) 7.522 2.521 ( -3.415 2.351 -7.710) 8.754 2.557 ( -2.320 -4.109 2.605) 5.390 2.671 ( -1.779 0.753 2.772) 3.379 2.777 ( -1.046 1.881 0.451) 2.199 2.953 ( 1.519 -17.444 -1.581) 17.581 3.102 ( 4.017 -2.881 -8.702) 10.008 3.279 ( -5.709 -3.464 2.857) 7.263 3.390 ( -5.968 0.008 -0.373) 5.980 3.428 ( -3.039 0.286 -2.581) 3.997 3.575 ( 3.777 2.781 1.008) 4.798 3.811 ( -4.943 0.830 5.046) 7.112 3.975 ( -12.422 -2.954 -3.408) 13.215 4.123 ( -2.323 -1.226 -3.471) 4.353 4.228 ( -4.364 -13.018 -3.073) 14.070 4.318 ( -0.226 -1.283 4.988) 5.156 4.368 ( -0.421 -2.732 -2.973) 4.060 4.617 ( 1.648 -9.887 3.699) 10.684 4.696 ( 2.804 -8.075 -2.673) 8.957 4.841 ( 0.580 -0.418 9.839) 9.865 5.049 ( 0.428 -0.916 -5.204) 5.301 5.277 ( -1.328 0.728 0.439) 1.577 5.318 ( 1.413 1.396 -1.991) 2.813 5.502 ( -6.564 4.662 -1.509) 8.191 5.556 ( -6.990 0.828 1.424) 7.181 5.889 ( 4.890 -0.415 -2.176) 5.368 6.036 ( 4.818 -1.953 0.176) 5.202 6.099 ( -0.982 4.865 2.716) 5.657 6.237 ( 4.741 3.541 3.576) 6.914 6.449 ( -8.140 1.765 -4.048) 9.261 6.600 ( -2.263 0.270 0.082) 2.280 6.757 ( 3.336 -1.109 3.755) 5.144 6.937 ( 5.153 -0.707 -4.598) 6.942 7.285 ( -2.910 -4.914 7.687) 9.576 7.341 ( -1.952 2.162 -1.355) 3.213 7.583 ( -0.888 0.043 -3.548) 3.657 7.627 ( 1.905 3.635 -3.058) 5.118 7.826 ( -1.011 -1.322 1.653) 2.346 7.851 ( -0.182 0.706 -0.537) 0.906 7.962 ( -1.142 0.511 4.049) 4.238 8.063 ( -1.632 1.944 -6.801) 7.259 8.954 ( 1.852 0.355 0.068) 1.887 8.960 ( 1.863 0.669 -0.355) 2.011 9.691 ( 1.783 3.425 5.327) 6.579 9.760 ( -0.893 1.638 11.476) 11.627 10.006 ( 0.346 1.882 -6.420) 6.699 10.087 ( -1.872 1.541 -1.906) 3.084 10.305 ( 2.093 -4.312 2.534) 5.421 10.379 ( -1.050 -0.520 -6.387) 6.494 10.898 ( -1.769 2.400 2.247) 3.734 11.034 ( 1.777 0.883 -0.716) 2.110 11.040 ( 1.568 -0.628 -1.273) 2.115 11.088 ( -0.133 0.096 -0.144) 0.218 11.302 ( 4.233 6.552 0.563) 7.821 11.375 ( 2.836 5.760 -3.169) 7.160 11.730 ( -7.628 -3.989 3.861) 9.434 11.863 ( -11.023 -3.945 -3.504) 12.221 12.098 ( 2.306 -2.175 8.252) 8.840 12.256 ( 3.593 -2.945 -5.207) 6.978 13.008 ( 0.662 -1.519 0.196) 1.669 13.017 ( 0.350 -0.462 -0.265) 0.638 13.544 ( -17.799 -4.926 4.570) 19.025 13.721 ( -21.417 -10.204 -5.573) 24.370 14.617 ( 16.299 -21.544 0.807) 27.027 14.642 ( 14.224 -20.881 -0.928) 25.283 15.411 ( -4.181 15.903 -0.006) 16.443 15.451 ( -4.892 16.533 0.088) 17.241 15.888 ( 4.743 1.088 1.983) 5.255 15.911 ( 6.047 2.286 -1.998) 6.766 17.281 ( -0.838 0.233 -1.732) 1.939 17.315 ( 2.424 0.276 3.145) 3.980 17.485 ( -1.372 -0.717 -3.871) 4.170 17.539 ( 6.294 2.293 2.048) 7.005 17.684 ( -0.778 1.075 2.344) 2.694 17.759 ( -0.747 -0.503 -2.078) 2.264 18.235 ( 6.646 16.246 1.903) 17.656 18.318 ( 5.804 13.588 -2.239) 14.944 20.076 ( -0.144 -4.376 11.445) 12.254 20.386 ( -3.050 -8.286 -11.914) 14.829 21.367 ( -1.719 -1.792 2.752) 3.706 21.410 ( -3.911 -2.892 -2.239) 5.354 22.240 ( -0.063 -0.188 1.733) 1.744 22.278 ( -0.646 0.179 -1.665) 1.795 ======================= Grid point 124 (28/36) ======================= q-point: ( 0.40 0.10 0.33) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 3.67e-09 3.67e-09 3.67e-09 3.67e-09 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 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: 150 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.951 ( -6.192 -4.231 18.634) 20.087 1.328 ( -4.905 -4.184 -13.852) 15.278 1.808 ( 4.384 2.735 2.567) 5.770 1.963 ( -4.096 -4.669 -1.683) 6.435 2.129 ( 3.071 3.947 4.440) 6.688 2.195 ( 7.673 2.965 0.162) 8.228 2.257 ( -1.905 2.860 2.867) 4.475 2.405 ( 5.034 -0.035 5.147) 7.199 2.448 ( -5.216 -5.024 3.295) 7.956 2.601 ( 3.001 5.522 -5.461) 8.325 2.680 ( -2.474 -2.956 -5.033) 6.339 2.701 ( -5.627 -2.957 0.825) 6.409 2.979 ( 4.466 7.061 -2.721) 8.787 3.119 ( 5.243 -1.233 -1.539) 5.601 3.151 ( -10.843 -0.282 -7.786) 13.352 3.300 ( -2.270 3.574 3.579) 5.543 3.402 ( -1.838 -4.834 3.997) 6.536 3.515 ( 3.198 0.072 2.608) 4.127 3.663 ( -11.240 -8.936 -1.786) 14.470 3.721 ( -6.023 -2.800 -3.166) 7.358 4.104 ( 2.671 -13.867 1.766) 14.232 4.160 ( 7.583 -10.611 -7.076) 14.838 4.390 ( 4.032 7.341 1.919) 8.592 4.433 ( 0.875 6.082 -0.006) 6.145 4.593 ( 6.165 -10.979 5.197) 13.621 4.708 ( 3.695 -2.383 -2.412) 5.015 4.840 ( -0.719 -0.367 9.673) 9.707 5.025 ( -1.094 -1.481 -5.883) 6.165 5.277 ( -0.106 1.707 0.819) 1.897 5.357 ( 0.342 -0.132 -2.363) 2.392 5.416 ( -9.275 8.210 3.669) 12.918 5.487 ( -3.863 4.958 -3.589) 7.238 5.971 ( 5.131 -0.741 -0.273) 5.191 6.052 ( 0.361 -5.263 1.414) 5.461 6.141 ( 0.216 6.790 0.533) 6.814 6.290 ( -4.778 1.679 -5.511) 7.485 6.386 ( 1.199 4.077 6.147) 7.472 6.565 ( -2.729 0.627 -2.460) 3.727 6.793 ( 2.767 -1.977 4.606) 5.726 6.968 ( 1.976 -4.660 -6.335) 8.109 7.184 ( -2.598 -3.411 10.543) 11.381 7.345 ( -0.220 1.951 -6.409) 6.703 7.592 ( 0.448 2.454 1.434) 2.877 7.687 ( -0.620 3.299 -3.102) 4.571 7.807 ( -0.312 0.302 1.322) 1.391 7.845 ( -1.924 1.469 -0.652) 2.507 7.952 ( -0.641 0.856 1.770) 2.068 8.053 ( -0.718 1.021 -6.060) 6.188 8.978 ( 1.213 -0.917 0.240) 1.540 8.987 ( 1.020 -0.466 -0.496) 1.226 9.749 ( -2.345 2.072 12.216) 12.610 9.764 ( 2.030 3.844 4.473) 6.238 10.022 ( -0.239 1.538 -2.872) 3.267 10.034 ( -4.404 0.912 -2.189) 5.002 10.309 ( 1.052 -3.159 0.709) 3.404 10.392 ( 3.169 -0.836 -8.420) 9.035 10.906 ( -0.525 3.009 4.096) 5.110 11.042 ( -0.658 -0.212 -3.203) 3.277 11.070 ( 0.076 0.434 -0.577) 0.727 11.079 ( -0.037 0.622 -1.350) 1.487 11.436 ( 4.887 4.886 0.056) 6.911 11.485 ( 3.666 5.546 -0.369) 6.658 11.586 ( -5.916 -2.134 0.659) 6.324 11.655 ( -9.827 -1.579 -2.276) 10.210 12.109 ( 1.913 -2.861 9.262) 9.881 12.274 ( 2.289 -3.214 -5.145) 6.484 13.031 ( 0.667 3.263 0.299) 3.344 13.044 ( -0.027 4.173 -0.288) 4.183 13.273 ( -8.023 -3.684 3.923) 9.660 13.388 ( -7.746 -6.077 -4.949) 11.019 14.644 ( 15.263 -25.652 1.026) 29.867 14.666 ( 14.744 -24.715 -1.112) 28.800 15.475 ( -6.528 15.290 0.254) 16.627 15.498 ( -7.986 15.540 -0.238) 17.474 15.948 ( 1.986 -0.571 2.728) 3.423 16.005 ( 3.123 -0.002 -2.618) 4.075 17.288 ( 0.600 2.005 -0.814) 2.245 17.355 ( -2.125 0.563 0.569) 2.271 17.443 ( 2.379 -0.400 0.774) 2.534 17.598 ( -2.164 -1.880 0.014) 2.867 17.688 ( 3.080 0.900 -1.077) 3.385 17.737 ( -0.238 -2.795 0.429) 2.838 18.485 ( 0.498 17.241 -0.684) 17.262 18.514 ( -1.896 14.298 -0.367) 14.428 20.001 ( 1.442 -8.354 9.783) 12.946 20.244 ( -0.271 -10.781 -8.669) 13.837 21.329 ( -0.619 -1.238 1.458) 2.011 21.365 ( -1.197 0.741 -1.529) 2.079 22.239 ( 0.077 -0.161 1.539) 1.550 22.275 ( -0.504 0.889 -1.509) 1.823 ======================= Grid point 125 (29/36) ======================= q-point: (-0.50 0.10 0.33) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 3.67e-09 3.67e-09 3.67e-09 3.67e-09 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 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: 150 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.949 ( 6.844 3.650 18.582) 20.136 1.326 ( 5.797 1.574 -13.477) 14.755 1.840 ( -2.008 -3.674 0.804) 4.263 1.927 ( 1.516 4.852 0.313) 5.093 2.112 ( -0.403 -6.370 3.885) 7.472 2.227 ( -5.283 -0.530 0.119) 5.311 2.303 ( 0.099 2.662 1.711) 3.166 2.411 ( -7.047 -2.892 0.399) 7.627 2.459 ( 3.554 0.329 5.346) 6.428 2.559 ( 6.360 0.127 1.592) 6.557 2.619 ( -1.250 -1.280 -5.338) 5.630 2.749 ( 1.846 6.571 -1.647) 7.021 2.895 ( -10.174 -1.049 -1.005) 10.277 3.107 ( 0.435 1.458 -2.262) 2.726 3.157 ( -3.450 -3.803 -3.397) 6.157 3.350 ( 6.924 9.885 -0.883) 12.101 3.479 ( 2.553 -1.428 -0.681) 3.003 3.523 ( 8.888 4.700 4.868) 11.170 3.630 ( 0.893 -4.587 -3.107) 5.611 3.705 ( 10.318 6.869 -1.638) 12.503 4.062 ( 7.833 -12.639 1.759) 14.974 4.182 ( 5.702 -9.936 -5.822) 12.851 4.401 ( -4.680 0.119 0.197) 4.685 4.452 ( -7.416 4.904 -0.270) 8.895 4.586 ( 5.676 -10.883 6.197) 13.750 4.710 ( 2.023 -6.454 -3.948) 7.831 4.830 ( 0.874 -0.010 11.162) 11.196 5.019 ( -0.009 0.816 -5.321) 5.383 5.292 ( -3.812 1.306 0.991) 4.149 5.310 ( -0.627 3.522 0.370) 3.597 5.403 ( -3.329 7.594 0.768) 8.327 5.522 ( 0.481 6.333 -3.144) 7.086 5.969 ( -2.614 -4.452 -0.064) 5.163 6.043 ( 4.196 -3.547 1.544) 5.707 6.165 ( -4.725 2.138 -0.737) 5.238 6.246 ( -1.337 4.615 -0.573) 4.839 6.481 ( 2.284 3.482 1.230) 4.342 6.521 ( -1.667 2.318 -2.865) 4.044 6.813 ( 1.821 -2.296 5.190) 5.960 6.936 ( 0.450 -5.429 -6.204) 8.256 7.145 ( 0.562 -0.310 10.406) 10.426 7.378 ( 1.668 1.764 -6.010) 6.482 7.616 ( -0.521 1.101 1.998) 2.340 7.656 ( -4.751 1.736 -3.261) 6.018 7.823 ( -0.639 0.490 -0.315) 0.865 7.829 ( -0.142 2.504 2.233) 3.358 7.954 ( -0.108 0.614 -0.572) 0.846 8.068 ( 0.731 1.740 -5.755) 6.056 8.971 ( -0.315 -1.994 0.378) 2.053 8.989 ( -0.058 -0.763 -0.357) 0.844 9.723 ( -2.771 1.880 11.766) 12.233 9.819 ( 0.367 1.846 4.244) 4.642 9.973 ( -4.013 2.275 -5.348) 7.063 10.047 ( 1.309 2.157 3.452) 4.276 10.269 ( -1.786 -3.389 -3.753) 5.362 10.443 ( 3.899 -1.828 -6.670) 7.940 10.933 ( 0.405 2.186 4.853) 5.338 11.011 ( -2.725 0.700 -4.269) 5.113 11.052 ( -1.103 -0.062 0.095) 1.109 11.100 ( 0.792 0.097 -1.748) 1.922 11.456 ( -7.246 -2.316 -1.212) 7.703 11.483 ( -7.075 -0.407 -0.676) 7.119 11.576 ( 6.487 4.360 2.580) 8.231 11.641 ( 4.862 7.680 -2.104) 9.330 12.109 ( 1.487 -2.905 8.974) 9.549 12.276 ( 1.815 -3.642 -5.049) 6.484 13.035 ( -3.106 1.352 0.417) 3.413 13.040 ( -3.671 1.805 -0.402) 4.110 13.278 ( 8.090 5.037 4.022) 10.344 13.384 ( 8.302 3.790 -5.114) 10.461 14.641 ( 14.146 -26.025 0.942) 29.636 14.669 ( 14.495 -25.153 -1.034) 29.050 15.481 ( -9.888 13.924 0.010) 17.078 15.492 ( -9.504 14.067 -0.022) 16.976 15.942 ( -1.128 -2.288 2.549) 3.606 16.011 ( -0.863 -2.434 -2.461) 3.567 17.282 ( -3.361 -0.796 -0.435) 3.481 17.335 ( 1.469 3.040 1.350) 3.636 17.504 ( -3.653 -3.431 -3.030) 5.856 17.565 ( 6.878 3.216 2.544) 8.007 17.685 ( -1.746 -4.014 -1.033) 4.498 17.735 ( 0.646 -0.153 0.669) 0.943 18.483 ( -13.511 7.138 -0.606) 15.293 18.517 ( -12.864 9.818 -0.507) 16.191 20.016 ( 7.681 -4.926 10.092) 13.605 20.231 ( 8.538 -5.605 -9.128) 13.698 21.327 ( 0.945 -0.096 1.465) 1.746 21.366 ( 0.227 1.404 -1.454) 2.035 22.238 ( 0.010 -0.128 1.518) 1.524 22.276 ( -0.421 0.861 -1.492) 1.773 ======================= Grid point 126 (30/36) ======================= q-point: (-0.40 0.10 0.33) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 3.67e-09 3.67e-09 3.67e-09 3.67e-09 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 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: 150 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.155 ( 7.422 5.400 16.128) 18.557 1.482 ( 7.010 3.936 -11.777) 14.259 1.706 ( -8.960 -6.160 0.776) 10.901 1.835 ( -12.151 -4.950 -0.063) 13.121 2.029 ( -5.388 -3.607 -4.656) 7.983 2.185 ( -1.143 4.478 -2.315) 5.169 2.228 ( -8.105 4.907 10.630) 14.239 2.400 ( 2.734 1.642 0.663) 3.257 2.464 ( -0.250 -2.329 2.357) 3.323 2.640 ( 2.875 -0.226 -3.790) 4.762 2.693 ( 6.490 2.391 -0.064) 6.917 2.769 ( 3.556 -0.869 6.024) 7.049 2.880 ( 3.611 -0.315 -1.054) 3.775 3.050 ( 4.440 -7.150 -5.524) 10.067 3.254 ( 7.764 3.593 2.632) 8.951 3.454 ( 0.638 1.642 -4.181) 4.537 3.508 ( -6.891 -1.851 -5.540) 9.033 3.616 ( 2.789 0.727 -2.066) 3.546 3.821 ( 11.463 7.253 6.905) 15.221 3.945 ( 4.727 6.778 -3.449) 8.954 4.071 ( 3.012 -2.490 0.875) 4.005 4.176 ( 7.451 1.070 0.039) 7.528 4.362 ( 2.399 -0.737 -2.955) 3.877 4.401 ( 1.703 1.872 -0.686) 2.622 4.603 ( 8.504 -7.977 4.333) 12.439 4.697 ( 6.173 -8.455 -2.798) 10.836 4.860 ( 2.149 -0.714 10.640) 10.878 5.010 ( -1.863 1.343 -4.686) 5.218 5.256 ( -2.520 4.170 0.921) 4.959 5.336 ( 1.458 -2.196 -2.134) 3.392 5.452 ( -0.033 8.723 1.046) 8.785 5.601 ( 1.499 5.426 -1.089) 5.733 5.881 ( -2.745 -3.543 -1.443) 4.708 6.029 ( -0.733 -5.119 0.225) 5.176 6.111 ( -3.507 1.384 2.056) 4.294 6.238 ( -3.020 -0.384 3.083) 4.333 6.476 ( -1.084 3.022 -4.282) 5.352 6.621 ( 3.664 5.108 -2.291) 6.691 6.796 ( -0.860 -3.190 5.443) 6.367 6.874 ( -2.089 -4.804 -5.072) 7.291 7.207 ( 4.960 2.907 8.896) 10.592 7.409 ( -0.540 0.156 -1.358) 1.470 7.553 ( -5.640 0.605 -3.032) 6.432 7.651 ( 2.587 0.708 -3.738) 4.601 7.806 ( -0.717 -0.268 1.891) 2.040 7.860 ( 0.261 2.022 2.792) 3.457 7.962 ( 0.787 -0.045 -1.071) 1.330 8.096 ( -0.145 1.790 -6.081) 6.340 8.934 ( -1.769 -1.460 0.721) 2.404 8.969 ( -1.243 -0.981 -0.384) 1.630 9.694 ( -2.193 0.875 10.367) 10.632 9.807 ( -1.345 -1.333 4.315) 4.712 9.940 ( -3.774 3.647 -4.734) 7.068 10.121 ( 3.802 4.072 7.368) 9.237 10.187 ( -3.616 -3.688 -7.536) 9.136 10.487 ( 3.882 -2.324 -5.583) 7.186 10.945 ( -0.604 0.217 0.405) 0.759 10.991 ( -0.925 2.388 0.968) 2.737 11.029 ( -1.037 -1.301 -0.906) 1.894 11.102 ( 0.221 -1.462 -0.923) 1.743 11.308 ( -8.005 -0.136 0.848) 8.050 11.357 ( -7.769 0.073 -2.765) 8.246 11.750 ( 8.906 4.348 5.261) 11.221 11.831 ( 7.965 8.450 -4.070) 12.305 12.103 ( 1.007 -2.804 7.696) 8.253 12.257 ( 0.707 -4.851 -5.178) 7.130 13.009 ( 0.462 -1.122 0.228) 1.234 13.015 ( 0.730 -0.764 -0.263) 1.089 13.578 ( 16.011 12.960 5.449) 21.307 13.684 ( 15.917 13.248 -6.252) 21.632 14.601 ( 9.566 -24.131 0.902) 25.973 14.661 ( 12.390 -23.292 -1.195) 26.410 15.421 ( -12.213 12.587 -0.769) 17.555 15.443 ( -11.180 11.377 0.769) 15.969 15.869 ( -3.634 -3.508 1.413) 5.245 15.931 ( -4.657 -4.179 -1.520) 6.439 17.249 ( -0.255 0.053 0.752) 0.795 17.376 ( -0.509 1.658 1.298) 2.166 17.416 ( -1.591 -3.281 -1.634) 3.995 17.588 ( -4.251 -3.560 -1.319) 5.700 17.695 ( -5.260 0.049 3.286) 6.202 17.734 ( 7.472 2.362 -2.150) 8.126 18.244 ( -18.601 1.929 1.741) 18.782 18.313 ( -13.822 2.057 -2.326) 14.166 20.098 ( 3.756 -2.732 11.872) 12.748 20.369 ( 8.971 -1.009 -12.644) 15.536 21.351 ( 1.558 1.083 2.597) 3.216 21.422 ( 5.036 1.593 -1.806) 5.582 22.238 ( 0.072 0.062 1.671) 1.673 22.280 ( 0.285 0.544 -1.604) 1.718 ======================= Grid point 127 (31/36) ======================= q-point: (-0.30 0.10 0.33) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 3.67e-09 3.67e-09 3.67e-09 3.67e-09 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 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: 150 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.201 ( -5.508 1.169 18.343) 19.188 1.409 ( -16.430 -7.043 6.389) 18.984 1.559 ( -13.672 -0.738 -5.648) 14.811 1.621 ( 3.222 3.208 -10.284) 11.244 1.888 ( -10.327 1.208 -6.811) 12.430 2.067 ( -5.561 -9.367 -5.283) 12.107 2.283 ( 1.080 7.008 1.323) 7.213 2.385 ( 0.631 -4.055 10.380) 11.161 2.526 ( 1.893 3.780 2.797) 5.069 2.629 ( -1.641 0.564 2.152) 2.765 2.734 ( -14.018 -1.382 2.399) 14.289 2.886 ( 6.330 5.464 0.113) 8.363 2.950 ( 4.179 -0.519 4.999) 6.536 3.076 ( 7.137 -10.492 -8.099) 15.054 3.247 ( -2.332 -0.848 -3.439) 4.241 3.322 ( -6.914 -1.924 -4.870) 8.673 3.565 ( 4.629 1.224 -3.415) 5.882 3.644 ( 10.246 2.487 -3.141) 11.001 4.043 ( 6.706 4.077 0.420) 7.860 4.087 ( 11.954 2.688 -0.190) 12.254 4.174 ( 1.656 5.067 12.214) 13.326 4.392 ( 8.771 4.490 -3.876) 10.589 4.455 ( 2.873 0.340 -4.020) 4.953 4.508 ( 10.631 -1.168 -2.237) 10.927 4.765 ( 17.842 -2.384 3.322) 18.305 4.810 ( 10.950 -0.355 2.717) 11.287 4.887 ( 4.794 -2.251 5.000) 7.284 5.012 ( 1.308 2.004 -4.194) 4.829 5.292 ( 2.080 3.454 1.159) 4.195 5.343 ( 3.115 -1.175 -1.843) 3.805 5.556 ( 2.667 6.840 -0.459) 7.355 5.662 ( 1.535 0.509 -1.025) 1.914 5.821 ( -2.331 1.424 -0.036) 2.732 5.953 ( -1.738 -5.455 0.698) 5.767 6.041 ( -5.206 -0.336 2.746) 5.895 6.147 ( -4.900 -3.540 1.098) 6.144 6.518 ( 0.431 5.125 -1.126) 5.265 6.693 ( 0.602 0.534 -5.060) 5.124 6.726 ( -2.831 -3.930 2.867) 5.629 6.774 ( -5.102 -1.966 -2.406) 5.974 7.319 ( 0.606 2.174 1.105) 2.513 7.342 ( -4.793 -0.961 1.121) 5.016 7.505 ( 1.039 1.944 4.513) 5.023 7.725 ( 4.260 -2.306 -5.063) 7.007 7.815 ( 1.413 2.198 3.343) 4.243 7.872 ( -0.053 0.902 0.943) 1.306 7.985 ( 2.660 -0.415 -1.379) 3.025 8.086 ( -1.840 -0.111 -6.058) 6.332 8.894 ( -1.825 -0.046 1.268) 2.223 8.931 ( -1.876 -0.810 -0.690) 2.157 9.663 ( -1.601 -0.659 9.669) 9.823 9.766 ( -1.588 -1.663 6.591) 6.980 9.911 ( -3.451 3.241 -5.889) 7.556 10.084 ( -4.408 -2.791 -9.307) 10.669 10.256 ( 6.596 5.505 9.514) 12.819 10.539 ( 5.437 -2.888 -4.490) 7.620 10.933 ( -0.789 0.147 -0.647) 1.031 10.989 ( -0.971 -3.033 -1.319) 3.448 11.007 ( -0.429 2.233 1.504) 2.726 11.081 ( -0.278 -2.450 -0.311) 2.485 11.194 ( -6.049 0.850 1.825) 6.375 11.225 ( -8.182 1.339 -2.379) 8.626 11.954 ( 10.216 3.259 7.472) 13.069 12.056 ( 6.375 9.068 -4.797) 12.078 12.087 ( 0.679 -3.162 5.361) 6.261 12.217 ( 2.404 -5.514 -5.154) 7.922 13.031 ( 2.836 -0.528 0.160) 2.889 13.043 ( 2.988 -0.760 -0.200) 3.089 14.050 ( 19.699 13.716 4.902) 24.499 14.112 ( 14.469 14.598 -1.914) 20.642 14.475 ( -0.573 -16.332 -2.512) 16.534 14.666 ( 17.492 -18.853 -1.391) 25.756 15.326 ( -10.437 8.043 -0.143) 13.178 15.344 ( -9.848 6.096 0.374) 11.588 15.765 ( -4.628 -2.854 0.629) 5.473 15.786 ( -6.804 -3.275 -0.615) 7.576 17.262 ( 1.122 0.438 1.224) 1.717 17.344 ( -1.192 -2.303 -2.234) 3.423 17.375 ( -2.958 -0.878 2.513) 3.979 17.466 ( -6.211 -2.579 -2.428) 7.150 17.570 ( -9.809 2.009 4.627) 11.030 17.745 ( -11.964 -2.016 -6.423) 13.728 18.053 ( 0.551 2.463 5.812) 6.337 18.176 ( -2.719 0.091 -3.262) 4.248 20.019 ( -10.897 -3.478 15.033) 18.890 20.434 ( -2.115 -1.161 -21.190) 21.327 21.424 ( 5.719 1.920 7.350) 9.509 21.564 ( 9.515 1.485 -3.947) 10.408 22.247 ( 0.905 0.282 2.151) 2.350 22.298 ( 1.290 0.288 -1.892) 2.308 ======================= Grid point 132 (32/36) ======================= q-point: ( 0.20 0.20 0.33) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 3.67e-09 3.67e-09 3.67e-09 3.67e-09 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 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: 152 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.204 ( -4.028 -5.439 16.713) 18.031 1.544 ( -3.145 -7.387 -11.739) 14.222 1.604 ( 3.096 12.204 5.773) 13.852 1.773 ( 6.933 5.347 -8.410) 12.141 2.071 ( 7.119 3.280 4.106) 8.849 2.161 ( -1.520 14.804 -3.386) 15.262 2.337 ( 5.734 -1.496 5.039) 7.778 2.380 ( -2.968 5.420 0.985) 6.257 2.491 ( 2.683 -6.870 2.905) 7.927 2.595 ( -3.076 0.432 -3.931) 5.010 2.714 ( -4.586 -6.182 5.595) 9.516 2.777 ( -1.875 -10.953 3.676) 11.704 2.848 ( -4.939 -0.335 -2.831) 5.703 2.995 ( 4.059 -0.890 -8.628) 9.576 3.302 ( -2.479 -5.635 6.439) 8.909 3.465 ( 2.807 6.322 -4.509) 8.257 3.511 ( -2.646 -4.800 -6.040) 8.156 3.522 ( -3.467 3.922 -2.743) 5.910 3.906 ( -6.043 -3.597 5.455) 8.900 3.996 ( 2.062 -8.449 -2.236) 8.980 4.166 ( -4.292 -9.860 3.932) 11.450 4.211 ( -6.057 -13.591 -0.863) 14.905 4.332 ( 1.005 4.058 0.024) 4.181 4.438 ( -8.988 0.700 -3.813) 9.788 4.479 ( -0.165 -10.275 2.966) 10.696 4.571 ( -5.414 -12.357 -3.117) 13.846 4.849 ( -0.521 0.614 9.966) 9.999 5.030 ( 1.081 -0.254 -5.772) 5.878 5.290 ( -1.336 -0.332 0.202) 1.391 5.308 ( 1.436 0.791 -1.506) 2.226 5.602 ( 3.367 -2.293 0.861) 4.164 5.636 ( -2.527 2.854 -1.925) 4.271 5.875 ( -0.039 1.623 2.413) 2.908 5.918 ( 1.496 0.688 -1.618) 2.309 6.174 ( 5.817 3.034 2.528) 7.031 6.185 ( -1.018 6.130 2.090) 6.556 6.557 ( 1.983 -1.412 -0.415) 2.469 6.634 ( -5.174 -0.120 -7.602) 9.196 6.733 ( -0.993 1.523 5.860) 6.136 6.848 ( 3.704 0.222 -3.400) 5.033 7.262 ( -1.516 -7.223 9.644) 12.144 7.389 ( -0.680 2.717 -1.799) 3.329 7.577 ( 3.400 3.387 -1.953) 5.181 7.646 ( -1.333 -0.025 -5.644) 5.799 7.813 ( 0.574 -0.749 3.403) 3.531 7.872 ( -0.624 0.610 -1.292) 1.560 7.969 ( 0.481 -0.189 3.072) 3.115 8.106 ( -0.594 1.271 -6.926) 7.067 8.925 ( 1.204 0.678 1.377) 1.951 8.955 ( 0.405 1.386 -1.126) 1.831 9.700 ( 1.427 3.222 8.399) 9.109 9.785 ( 0.187 2.303 7.345) 7.700 10.006 ( 3.560 2.402 -3.586) 5.595 10.120 ( -0.461 3.506 -7.860) 8.619 10.217 ( 2.107 -6.303 7.974) 10.380 10.421 ( -5.109 -1.567 -8.023) 9.640 10.955 ( -0.262 2.023 1.515) 2.541 10.994 ( 0.971 1.304 -2.003) 2.580 11.029 ( 0.994 0.311 1.924) 2.188 11.080 ( 0.422 0.513 -1.800) 1.918 11.314 ( 3.418 6.736 1.598) 7.720 11.370 ( 4.392 5.729 -3.396) 7.978 11.801 ( -4.850 -6.902 8.116) 11.706 11.969 ( -3.698 -8.613 -6.002) 11.131 12.056 ( -0.926 -0.872 5.364) 5.513 12.169 ( -0.090 -0.130 -4.113) 4.116 12.990 ( -0.531 -0.658 0.479) 0.972 13.002 ( -0.079 -0.459 -0.538) 0.712 13.771 ( -10.149 -13.365 6.011) 17.826 13.930 ( -7.932 -19.705 -7.142) 22.410 14.287 ( -6.107 -8.597 1.428) 10.642 14.318 ( -5.296 -9.411 -1.144) 10.859 15.553 ( 4.351 10.212 1.050) 11.150 15.578 ( 6.888 9.211 -1.028) 11.548 15.829 ( 2.681 2.853 1.364) 4.145 15.862 ( 1.539 4.662 -1.390) 5.102 17.270 ( 2.195 -0.099 2.063) 3.013 17.329 ( -2.451 2.941 -2.919) 4.814 17.444 ( 4.686 0.305 3.438) 5.820 17.525 ( -0.763 3.606 -3.383) 5.003 17.699 ( 1.465 2.753 3.138) 4.424 17.762 ( -2.117 -4.674 -2.288) 5.618 18.281 ( 10.819 19.375 2.078) 22.289 18.335 ( 8.101 13.676 -2.446) 16.082 20.056 ( -2.675 -3.225 11.952) 12.666 20.358 ( -4.658 -9.171 -13.089) 16.647 21.369 ( -0.790 -2.345 3.196) 4.042 21.435 ( -3.052 -4.598 -2.318) 5.986 22.239 ( -0.069 -0.225 1.974) 1.988 22.286 ( -0.124 -0.108 -1.882) 1.889 ======================= Grid point 133 (33/36) ======================= q-point: ( 0.30 0.20 0.33) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 3.67e-09 3.67e-09 3.67e-09 3.67e-09 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 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: 150 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.002 ( -7.606 -9.919 17.267) 21.316 1.356 ( -6.160 -10.554 -11.853) 17.024 1.744 ( 2.346 3.504 1.993) 4.664 1.882 ( 4.784 -7.653 -0.983) 9.078 2.145 ( -3.621 2.386 2.429) 4.970 2.198 ( 2.423 4.408 1.311) 5.198 2.345 ( -2.647 5.030 2.295) 6.130 2.408 ( -1.521 4.977 -0.113) 5.205 2.495 ( -1.258 0.971 5.304) 5.537 2.592 ( -0.616 -2.663 -2.706) 3.846 2.667 ( 6.644 -0.770 4.780) 8.221 2.733 ( -2.398 4.528 -8.948) 10.311 2.941 ( 10.763 8.611 2.251) 13.967 3.027 ( 0.731 -2.870 -8.651) 9.144 3.266 ( 1.921 2.087 3.850) 4.782 3.346 ( -4.727 -5.925 0.359) 7.588 3.359 ( -8.088 -2.517 -3.535) 9.179 3.506 ( -2.101 -8.851 -0.769) 9.129 3.771 ( -5.956 -7.663 -1.144) 9.772 3.869 ( -16.480 -3.153 3.896) 17.225 3.920 ( 4.099 -14.918 -4.644) 16.153 4.044 ( -6.459 -6.139 0.470) 8.923 4.321 ( 2.871 -9.355 4.094) 10.607 4.372 ( 2.138 -11.367 -0.518) 11.578 4.487 ( 4.201 10.312 1.952) 11.305 4.606 ( 7.796 6.189 -4.745) 11.027 4.848 ( -0.471 -0.568 8.646) 8.678 5.025 ( -0.825 -1.686 -5.831) 6.126 5.280 ( -0.101 0.280 1.504) 1.534 5.339 ( 1.075 -0.159 -1.910) 2.197 5.608 ( -2.732 5.368 1.548) 6.219 5.643 ( -4.178 7.834 -1.182) 8.957 5.898 ( 2.404 0.518 -0.449) 2.500 5.965 ( 3.652 -3.682 0.058) 5.186 6.213 ( -1.095 4.475 2.230) 5.119 6.301 ( 4.163 3.421 0.275) 5.395 6.502 ( -7.486 3.597 -2.373) 8.638 6.604 ( 0.485 0.351 -2.205) 2.285 6.728 ( 0.985 -1.903 4.378) 4.874 6.879 ( 2.332 -4.611 -4.658) 6.957 7.168 ( -1.388 -5.759 12.250) 13.607 7.374 ( -1.665 -0.057 -7.731) 7.908 7.619 ( 0.160 3.232 2.221) 3.925 7.713 ( 2.489 4.599 -4.230) 6.726 7.818 ( -0.183 1.105 2.507) 2.746 7.884 ( 0.120 2.229 -1.745) 2.833 7.969 ( -0.456 0.042 2.650) 2.689 8.088 ( -2.063 0.150 -6.771) 7.080 8.943 ( 1.129 -1.026 1.397) 2.068 8.970 ( 0.555 0.136 -1.286) 1.407 9.772 ( 2.202 4.431 7.679) 9.135 9.809 ( -0.939 3.162 11.146) 11.624 10.050 ( -0.822 2.200 -0.756) 2.467 10.126 ( -3.418 2.380 -5.196) 6.659 10.216 ( 4.690 -4.340 0.216) 6.394 10.351 ( -0.776 -2.440 -9.560) 9.896 10.964 ( -1.719 3.777 2.664) 4.931 11.035 ( 2.184 0.281 -0.791) 2.340 11.049 ( 0.803 0.787 -0.746) 1.349 11.092 ( 0.208 0.133 -1.885) 1.901 11.425 ( 2.448 4.836 0.559) 5.449 11.473 ( 2.275 2.501 -2.076) 3.967 11.684 ( -4.504 0.939 5.720) 7.341 11.816 ( -8.034 0.117 -4.491) 9.205 12.036 ( 1.394 -4.058 6.803) 8.043 12.174 ( 3.253 -5.318 -4.731) 7.826 13.026 ( 3.214 4.237 0.882) 5.391 13.054 ( 3.839 5.054 -0.880) 6.407 13.463 ( -15.671 -3.461 3.609) 16.449 13.565 ( -17.517 -5.949 -4.080) 18.944 14.158 ( 8.949 -23.939 1.122) 25.582 14.192 ( 9.049 -24.147 -1.161) 25.813 15.674 ( -1.661 10.384 0.911) 10.555 15.713 ( -1.870 9.971 -0.809) 10.177 15.896 ( 3.161 -0.110 2.166) 3.834 15.938 ( 3.962 0.396 -2.154) 4.527 17.330 ( -1.556 4.679 -2.064) 5.346 17.341 ( 4.675 2.407 3.316) 6.217 17.469 ( -4.522 -0.299 -1.565) 4.794 17.551 ( 4.771 -0.740 0.153) 4.830 17.683 ( -1.802 -2.539 -0.289) 3.127 17.701 ( -0.445 -3.498 0.043) 3.527 18.646 ( 5.927 22.174 0.461) 22.958 18.677 ( 7.285 23.540 -1.004) 24.662 19.899 ( -3.960 -13.342 9.346) 16.764 20.134 ( -4.661 -17.116 -8.617) 19.722 21.331 ( -1.095 -1.666 2.296) 3.041 21.387 ( -0.705 0.119 -2.363) 2.469 22.238 ( -0.010 -0.016 2.221) 2.222 22.290 ( -0.055 0.817 -2.080) 2.236 ======================= Grid point 134 (34/36) ======================= q-point: ( 0.40 0.20 0.33) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 3.67e-09 3.67e-09 3.67e-09 3.67e-09 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 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: 152 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.867 ( 2.500 -4.097 19.148) 19.740 1.229 ( 2.801 -5.598 -11.857) 13.408 1.797 ( 7.392 -3.976 -0.168) 8.395 1.800 ( 0.585 -8.429 -0.349) 8.457 2.171 ( -5.361 1.240 6.869) 8.802 2.259 ( 2.863 3.813 0.476) 4.792 2.384 ( 0.511 5.371 2.728) 6.046 2.422 ( -5.967 8.243 0.684) 10.200 2.478 ( 0.647 1.957 1.758) 2.709 2.548 ( -1.540 -2.810 0.215) 3.211 2.680 ( -6.579 -0.822 -1.165) 6.732 2.768 ( 1.858 5.613 -6.945) 9.121 3.054 ( 1.654 1.965 -1.705) 3.083 3.107 ( -7.602 -1.854 -6.143) 9.948 3.261 ( -3.404 -3.023 0.886) 4.638 3.270 ( 7.974 6.213 1.732) 10.256 3.371 ( 7.054 -2.548 2.224) 7.823 3.436 ( -0.502 -8.918 -1.505) 9.058 3.578 ( 0.542 5.099 3.137) 6.011 3.685 ( -4.066 0.727 -5.931) 7.228 3.880 ( -0.720 -7.249 1.724) 7.486 3.940 ( 9.335 -8.351 -3.679) 13.054 4.295 ( 7.240 -13.707 4.481) 16.137 4.351 ( 7.816 -11.983 0.113) 14.307 4.607 ( -2.773 7.291 4.274) 8.895 4.735 ( -3.706 4.652 -5.839) 8.334 4.825 ( 0.006 -0.950 8.284) 8.338 4.992 ( 1.038 -1.798 -5.518) 5.895 5.286 ( 0.888 -0.524 2.484) 2.689 5.339 ( 0.010 -1.201 -1.932) 2.275 5.615 ( -6.454 10.217 1.180) 12.142 5.646 ( -4.833 9.417 -1.414) 10.678 5.948 ( 3.615 -2.577 0.247) 4.447 5.951 ( 0.128 -4.519 0.066) 4.522 6.230 ( -0.934 1.909 2.846) 3.552 6.341 ( -3.711 3.242 -6.474) 8.136 6.490 ( 1.081 6.091 4.826) 7.846 6.595 ( -3.490 2.826 -3.867) 5.926 6.737 ( 3.106 -3.797 3.859) 6.242 6.856 ( 2.053 -5.997 -5.011) 8.080 7.116 ( 0.718 -3.173 12.584) 12.998 7.363 ( 0.849 -0.123 -9.150) 9.190 7.648 ( -0.745 2.519 4.920) 5.577 7.754 ( -2.835 2.983 -4.190) 5.874 7.837 ( 0.190 2.365 1.733) 2.938 7.883 ( -2.484 1.873 1.636) 3.515 7.969 ( -0.611 0.950 -1.994) 2.292 8.067 ( 0.559 0.166 -6.172) 6.199 8.945 ( 0.802 -1.803 1.388) 2.412 8.976 ( 0.463 -0.634 -1.189) 1.425 9.804 ( -3.294 3.057 13.150) 13.896 9.841 ( 0.485 3.313 7.921) 8.600 10.053 ( -0.004 1.503 3.921) 4.200 10.078 ( -4.461 3.466 -7.553) 9.432 10.240 ( 1.294 -3.594 -6.144) 7.235 10.346 ( 3.677 -3.525 -8.037) 9.515 10.972 ( -1.538 3.219 3.601) 5.069 11.054 ( -0.600 1.504 -2.996) 3.406 11.075 ( 0.034 -0.054 -0.440) 0.445 11.081 ( -0.295 -0.554 -1.196) 1.351 11.484 ( 2.357 -0.956 -0.020) 2.544 11.490 ( 0.201 -2.324 -0.340) 2.358 11.657 ( -5.215 7.719 3.333) 9.894 11.738 ( -5.416 9.046 -3.260) 11.036 12.028 ( 3.171 -5.268 7.461) 9.668 12.174 ( 3.969 -6.871 -4.944) 9.349 13.175 ( -3.851 10.128 0.729) 10.860 13.192 ( -6.209 8.957 -0.613) 10.916 13.210 ( -1.320 -0.578 3.396) 3.689 13.300 ( 1.044 -0.472 -3.905) 4.070 14.117 ( 15.530 -26.701 1.241) 30.914 14.148 ( 15.322 -26.765 -1.327) 30.869 15.712 ( -4.720 8.946 1.068) 10.171 15.738 ( -5.664 9.067 -1.028) 10.740 15.922 ( 0.895 -1.989 2.426) 3.262 15.979 ( 1.694 -2.510 -2.216) 3.752 17.365 ( -3.994 2.639 -0.154) 4.789 17.368 ( -2.467 3.829 -0.296) 4.564 17.471 ( 6.338 3.013 3.680) 7.924 17.548 ( -3.695 -3.095 -2.668) 5.509 17.651 ( 0.222 -5.454 0.416) 5.475 17.682 ( 3.908 -1.530 -1.990) 4.645 18.830 ( -11.056 17.536 2.394) 20.869 18.892 ( -11.392 21.266 -2.637) 24.269 19.777 ( 8.604 -13.570 8.526) 18.189 19.970 ( 8.583 -16.033 -7.445) 19.651 21.313 ( 0.240 -0.433 2.809) 2.852 21.384 ( -0.562 0.946 -3.034) 3.228 22.238 ( -0.019 0.034 2.434) 2.434 22.294 ( -0.501 0.870 -2.222) 2.438 ======================= Grid point 136 (35/36) ======================= q-point: (-0.50 0.20 0.33) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 3.67e-09 3.67e-09 3.67e-09 3.67e-09 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 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: 150 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.008 ( 12.786 1.423 17.468) 21.694 1.345 ( 11.616 0.569 -11.600) 16.426 1.771 ( -1.774 -1.078 0.491) 2.134 1.882 ( 2.620 -9.745 -1.132) 10.155 2.062 ( -3.180 6.513 4.522) 8.542 2.303 ( -3.043 -1.428 -1.272) 3.594 2.355 ( -1.028 4.229 1.114) 4.493 2.418 ( -0.459 -0.212 -0.256) 0.567 2.476 ( -10.301 5.333 5.346) 12.772 2.566 ( 5.048 0.317 2.552) 5.665 2.601 ( 2.477 -0.961 -1.672) 3.139 2.837 ( -3.801 -3.957 -8.833) 10.399 2.858 ( -8.872 2.903 3.755) 10.062 3.036 ( -5.193 -4.246 -4.751) 8.220 3.182 ( 2.200 4.781 3.768) 6.473 3.413 ( 6.121 1.657 -3.149) 7.080 3.485 ( 9.142 -4.146 -0.568) 10.054 3.492 ( 4.184 -7.536 -7.025) 11.119 3.692 ( 11.024 11.245 4.623) 16.412 3.843 ( 12.850 -4.442 1.955) 13.736 3.938 ( 6.763 10.482 -1.832) 12.608 4.045 ( 8.460 -3.844 -0.289) 9.296 4.314 ( 8.840 -8.564 3.635) 12.834 4.397 ( 9.036 -6.829 0.462) 11.336 4.507 ( -10.673 -0.251 0.540) 10.690 4.587 ( -10.660 -2.380 -5.422) 12.195 4.843 ( 1.037 0.713 9.868) 9.948 5.020 ( 1.345 0.106 -5.795) 5.950 5.294 ( 0.487 -0.904 1.792) 2.065 5.325 ( -1.025 0.330 -2.254) 2.498 5.592 ( -5.552 7.420 1.613) 9.407 5.657 ( -2.640 5.144 -1.188) 5.903 5.900 ( -1.659 -1.493 -0.478) 2.282 5.958 ( 1.212 -4.712 0.372) 4.880 6.217 ( -3.023 2.641 1.929) 4.454 6.286 ( -4.445 -0.228 0.916) 4.544 6.542 ( -2.416 3.883 -3.797) 5.944 6.600 ( 2.622 1.634 -2.984) 4.295 6.747 ( 2.173 -3.623 5.164) 6.672 6.847 ( 1.292 -2.145 -4.285) 4.963 7.143 ( 4.331 0.480 12.253) 13.005 7.393 ( 2.146 -0.297 -7.410) 7.720 7.633 ( -2.501 0.260 2.399) 3.475 7.695 ( -5.664 1.726 -3.918) 7.100 7.827 ( -1.783 -0.083 1.743) 2.495 7.878 ( -0.946 1.704 -0.104) 1.952 7.964 ( -0.185 0.578 0.696) 0.923 8.100 ( 1.439 0.866 -6.460) 6.675 8.937 ( -0.063 -0.996 1.406) 1.724 8.973 ( -0.210 -0.624 -1.099) 1.282 9.762 ( -4.117 1.497 10.962) 11.805 9.834 ( -2.418 -0.260 7.089) 7.494 10.046 ( -3.849 3.527 -4.842) 7.120 10.104 ( 2.728 3.927 7.027) 8.499 10.195 ( -1.667 -3.661 -8.843) 9.715 10.385 ( 4.358 -3.413 -8.020) 9.745 10.973 ( -1.351 1.972 2.602) 3.533 11.035 ( -2.333 -0.266 -0.179) 2.355 11.047 ( -1.669 0.143 -1.797) 2.456 11.086 ( 0.407 -0.647 -1.431) 1.622 11.432 ( -5.381 -0.405 0.545) 5.424 11.470 ( -3.840 -0.546 -2.491) 4.610 11.681 ( 2.203 4.627 6.666) 8.408 11.808 ( 3.280 7.726 -4.523) 9.535 12.039 ( 2.925 -3.326 6.583) 7.934 12.173 ( 2.972 -5.495 -4.742) 7.843 13.030 ( -5.295 -1.019 1.022) 5.488 13.049 ( -6.284 -0.411 -1.004) 6.377 13.467 ( 11.587 11.661 3.648) 16.839 13.562 ( 13.088 12.239 -4.185) 18.401 14.160 ( 16.027 -19.378 1.141) 25.172 14.190 ( 16.693 -20.226 -1.185) 26.251 15.687 ( -7.527 6.082 1.135) 9.743 15.701 ( -8.352 7.109 -1.039) 11.017 15.888 ( -1.962 -2.454 1.928) 3.686 15.946 ( -1.788 -3.565 -1.928) 4.430 17.291 ( -3.801 1.725 1.129) 4.324 17.413 ( -1.036 -0.457 0.480) 1.230 17.428 ( -3.605 1.067 -1.637) 4.100 17.589 ( 0.172 -5.353 -2.606) 5.957 17.632 ( 6.205 3.384 2.794) 7.600 17.721 ( 1.335 -1.196 -0.484) 1.857 18.634 ( -21.687 6.326 0.615) 22.599 18.688 ( -24.369 5.054 -1.171) 24.915 19.912 ( 13.785 -4.205 9.602) 17.318 20.123 ( 16.963 -3.701 -8.967) 19.540 21.330 ( 1.778 0.219 2.297) 2.913 21.388 ( 0.393 0.638 -2.321) 2.439 22.238 ( -0.008 0.018 2.215) 2.215 22.290 ( -0.652 0.437 -2.075) 2.219 ======================= Grid point 144 (36/36) ======================= q-point: ( 0.30 0.30 0.33) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 3.67e-09 3.67e-09 3.67e-09 3.67e-09 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 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: 150 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.817 ( -3.923 -6.614 19.097) 20.587 1.161 ( -3.692 -6.776 -10.425) 12.970 1.721 ( -1.881 -5.316 -0.436) 5.656 1.727 ( -3.352 -3.249 -0.836) 4.742 2.212 ( 5.307 5.670 7.782) 10.994 2.290 ( -0.119 3.034 3.681) 4.772 2.408 ( -2.848 -0.034 1.584) 3.259 2.476 ( -1.507 -5.667 -0.422) 5.879 2.556 ( 4.855 8.544 -0.519) 9.841 2.581 ( 3.756 6.795 -2.101) 8.043 2.688 ( 2.947 -0.988 -0.397) 3.133 2.788 ( -3.898 -3.659 -6.426) 8.359 3.068 ( 1.585 6.872 -0.970) 7.119 3.088 ( 6.618 7.408 -2.301) 10.197 3.252 ( -3.253 -5.341 0.825) 6.307 3.274 ( -1.028 -7.581 -0.428) 7.663 3.297 ( -3.098 -1.960 1.009) 3.802 3.363 ( -3.363 -0.093 -4.238) 5.411 3.682 ( 3.263 -1.776 1.528) 4.017 3.721 ( 2.083 1.810 -1.203) 3.010 3.826 ( -9.179 -3.347 3.950) 10.538 3.907 ( -1.130 -9.062 -2.170) 9.387 4.116 ( -3.065 -6.532 0.700) 7.249 4.143 ( -5.924 -8.171 -1.391) 10.187 4.680 ( 3.934 7.553 5.051) 9.901 4.794 ( 2.780 4.089 0.618) 4.982 4.820 ( 1.229 2.176 2.163) 3.305 4.971 ( -2.266 -4.071 -5.742) 7.395 5.274 ( -0.478 -0.569 2.702) 2.802 5.325 ( -0.247 -0.689 -1.580) 1.741 5.747 ( 3.570 6.966 1.073) 7.900 5.773 ( 3.329 4.958 -1.045) 6.063 5.883 ( -1.266 -2.246 0.512) 2.628 5.896 ( -1.928 -3.391 -0.550) 3.940 6.246 ( 0.155 0.108 3.847) 3.852 6.380 ( 2.335 3.217 -7.113) 8.148 6.570 ( -0.648 2.426 1.695) 3.030 6.641 ( 2.156 2.785 -1.176) 3.713 6.677 ( -1.003 -2.162 2.378) 3.366 6.780 ( -2.217 -4.764 -4.286) 6.781 7.084 ( -1.007 -2.307 13.850) 14.077 7.356 ( -0.776 -0.983 -10.311) 10.387 7.672 ( 0.670 1.496 5.588) 5.824 7.789 ( 1.797 2.475 -4.590) 5.516 7.860 ( 0.762 2.603 3.217) 4.207 7.909 ( 0.212 -0.813 4.198) 4.281 7.985 ( 1.476 2.431 -5.343) 6.053 8.062 ( -1.767 -2.558 -6.695) 7.381 8.925 ( -0.248 -0.551 1.985) 2.075 8.968 ( -0.123 -0.165 -1.564) 1.578 9.847 ( 2.533 2.695 12.510) 13.045 9.867 ( -0.153 1.876 11.832) 11.981 10.068 ( -0.812 -0.597 8.146) 8.208 10.160 ( 5.071 -0.580 -9.951) 11.183 10.176 ( -2.864 2.331 -10.684) 11.304 10.290 ( -2.366 -3.218 -8.958) 9.808 11.018 ( 1.294 1.415 2.523) 3.169 11.050 ( -0.636 0.429 0.458) 0.893 11.071 ( 0.348 1.633 -1.315) 2.126 11.088 ( 0.728 -0.483 -2.226) 2.391 11.460 ( -0.576 -0.419 0.079) 0.716 11.467 ( -0.485 -1.214 -0.348) 1.353 11.775 ( 3.823 6.201 4.849) 8.751 11.882 ( 3.096 5.255 -3.997) 7.293 11.942 ( -3.058 -5.067 5.490) 8.073 12.058 ( -3.311 -5.721 -4.198) 7.831 13.172 ( 4.825 8.729 2.473) 10.276 13.229 ( 7.071 11.817 -2.151) 13.938 13.416 ( -0.273 -0.919 2.096) 2.305 13.474 ( -2.810 -4.275 -2.714) 5.791 13.732 ( -10.100 -16.806 0.997) 19.633 13.755 ( -9.497 -17.189 -0.902) 19.659 15.816 ( 2.080 4.142 1.458) 4.859 15.849 ( 2.667 4.079 -1.291) 5.042 15.886 ( -0.297 -0.903 1.854) 2.083 15.929 ( -0.844 -1.070 -1.709) 2.185 17.400 ( 4.981 3.333 1.835) 6.268 17.434 ( -0.342 3.783 -0.729) 3.868 17.488 ( -3.737 2.579 1.206) 4.698 17.528 ( 2.528 -2.086 -0.134) 3.280 17.585 ( 0.528 -3.691 -0.112) 3.731 17.645 ( -3.762 -3.586 -3.478) 6.254 19.071 ( 12.166 20.279 4.233) 24.025 19.170 ( 13.163 23.527 -3.938) 27.245 19.578 ( -10.648 -17.708 7.356) 21.933 19.746 ( -11.478 -20.533 -6.495) 24.404 21.310 ( -0.304 -0.528 3.347) 3.402 21.395 ( 0.195 0.329 -3.663) 3.683 22.238 ( 0.025 0.045 2.854) 2.855 22.303 ( 0.254 0.438 -2.529) 2.579 =================== 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 3/27000 10.0 161.461 161.461 127.464 -0.000 0.000 -0.000 3/27000 20.0 29.799 29.799 36.334 -0.000 0.000 -0.000 3/27000 30.0 15.429 15.429 19.742 -0.000 0.000 -0.000 3/27000 40.0 10.417 10.417 13.189 -0.000 0.000 -0.000 3/27000 50.0 7.874 7.874 9.761 -0.000 0.000 -0.000 3/27000 60.0 6.327 6.327 7.689 -0.000 0.000 -0.000 3/27000 70.0 5.284 5.284 6.319 -0.000 0.000 -0.000 3/27000 80.0 4.534 4.534 5.355 -0.000 0.000 -0.000 3/27000 90.0 3.969 3.969 4.644 -0.000 0.000 -0.000 3/27000 100.0 3.531 3.531 4.100 -0.000 0.000 -0.000 3/27000 110.0 3.182 3.182 3.671 -0.000 0.000 -0.000 3/27000 120.0 2.899 2.899 3.324 -0.000 0.000 -0.000 3/27000 130.0 2.664 2.664 3.039 -0.000 0.000 -0.000 3/27000 140.0 2.467 2.467 2.799 -0.000 0.000 -0.000 3/27000 150.0 2.299 2.299 2.596 -0.000 0.000 -0.000 3/27000 160.0 2.154 2.154 2.421 -0.000 0.000 -0.000 3/27000 170.0 2.028 2.028 2.269 -0.000 0.000 -0.000 3/27000 180.0 1.917 1.917 2.136 -0.000 0.000 -0.000 3/27000 190.0 1.819 1.819 2.018 -0.000 0.000 -0.000 3/27000 200.0 1.731 1.731 1.913 -0.000 0.000 -0.000 3/27000 210.0 1.652 1.652 1.818 -0.000 0.000 -0.000 3/27000 220.0 1.580 1.580 1.733 -0.000 0.000 -0.000 3/27000 230.0 1.514 1.514 1.656 -0.000 0.000 -0.000 3/27000 240.0 1.454 1.454 1.585 -0.000 0.000 -0.000 3/27000 250.0 1.399 1.399 1.521 -0.000 0.000 -0.000 3/27000 260.0 1.348 1.348 1.461 -0.000 0.000 -0.000 3/27000 270.0 1.301 1.301 1.407 -0.000 0.000 -0.000 3/27000 280.0 1.257 1.257 1.356 -0.000 0.000 -0.000 3/27000 290.0 1.217 1.217 1.309 -0.000 0.000 -0.000 3/27000 300.0 1.178 1.178 1.265 -0.000 0.000 -0.000 3/27000 310.0 1.142 1.142 1.224 -0.000 0.000 -0.000 3/27000 320.0 1.109 1.109 1.186 -0.000 0.000 -0.000 3/27000 330.0 1.077 1.077 1.150 -0.000 0.000 -0.000 3/27000 340.0 1.047 1.047 1.116 -0.000 0.000 -0.000 3/27000 350.0 1.019 1.019 1.084 -0.000 0.000 -0.000 3/27000 360.0 0.992 0.992 1.054 -0.000 0.000 -0.000 3/27000 370.0 0.967 0.967 1.026 -0.000 0.000 -0.000 3/27000 380.0 0.942 0.942 0.999 -0.000 0.000 -0.000 3/27000 390.0 0.919 0.919 0.974 -0.000 0.000 -0.000 3/27000 400.0 0.898 0.898 0.950 -0.000 0.000 -0.000 3/27000 410.0 0.877 0.877 0.926 -0.000 0.000 -0.000 3/27000 420.0 0.857 0.857 0.905 -0.000 0.000 -0.000 3/27000 430.0 0.838 0.838 0.884 -0.000 0.000 -0.000 3/27000 440.0 0.820 0.820 0.864 -0.000 0.000 -0.000 3/27000 450.0 0.802 0.802 0.845 -0.000 0.000 -0.000 3/27000 460.0 0.785 0.785 0.826 -0.000 0.000 -0.000 3/27000 470.0 0.769 0.769 0.809 -0.000 0.000 -0.000 3/27000 480.0 0.754 0.754 0.792 -0.000 0.000 -0.000 3/27000 490.0 0.739 0.739 0.776 -0.000 0.000 -0.000 3/27000 500.0 0.725 0.725 0.761 -0.000 0.000 -0.000 3/27000 510.0 0.711 0.711 0.746 -0.000 0.000 -0.000 3/27000 520.0 0.698 0.698 0.732 -0.000 0.000 -0.000 3/27000 530.0 0.685 0.685 0.718 -0.000 0.000 -0.000 3/27000 540.0 0.673 0.673 0.705 -0.000 0.000 -0.000 3/27000 550.0 0.661 0.661 0.692 -0.000 0.000 -0.000 3/27000 560.0 0.650 0.650 0.680 -0.000 0.000 -0.000 3/27000 570.0 0.639 0.639 0.668 -0.000 -0.000 -0.000 3/27000 580.0 0.628 0.628 0.657 -0.000 -0.000 -0.000 3/27000 590.0 0.618 0.618 0.645 -0.000 -0.000 -0.000 3/27000 600.0 0.608 0.608 0.635 -0.000 -0.000 -0.000 3/27000 610.0 0.598 0.598 0.624 -0.000 -0.000 -0.000 3/27000 620.0 0.589 0.589 0.614 -0.000 -0.000 -0.000 3/27000 630.0 0.580 0.580 0.605 -0.000 -0.000 -0.000 3/27000 640.0 0.571 0.571 0.595 -0.000 -0.000 -0.000 3/27000 650.0 0.562 0.562 0.586 -0.000 -0.000 -0.000 3/27000 660.0 0.554 0.554 0.577 -0.000 -0.000 -0.000 3/27000 670.0 0.546 0.546 0.569 -0.000 -0.000 -0.000 3/27000 680.0 0.538 0.538 0.561 -0.000 -0.000 -0.000 3/27000 690.0 0.530 0.530 0.552 -0.000 -0.000 -0.000 3/27000 700.0 0.523 0.523 0.545 -0.000 -0.000 -0.000 3/27000 710.0 0.516 0.516 0.537 -0.000 -0.000 -0.000 3/27000 720.0 0.509 0.509 0.530 -0.000 -0.000 -0.000 3/27000 730.0 0.502 0.502 0.522 -0.000 -0.000 -0.000 3/27000 740.0 0.495 0.495 0.515 -0.000 -0.000 -0.000 3/27000 750.0 0.489 0.489 0.508 -0.000 -0.000 -0.000 3/27000 760.0 0.483 0.483 0.502 -0.000 -0.000 -0.000 3/27000 770.0 0.476 0.476 0.495 -0.000 -0.000 -0.000 3/27000 780.0 0.470 0.470 0.489 -0.000 -0.000 -0.000 3/27000 790.0 0.465 0.465 0.483 -0.000 -0.000 -0.000 3/27000 800.0 0.459 0.459 0.477 -0.000 -0.000 -0.000 3/27000 810.0 0.453 0.453 0.471 -0.000 -0.000 -0.000 3/27000 820.0 0.448 0.448 0.465 -0.000 -0.000 -0.000 3/27000 830.0 0.443 0.443 0.460 -0.000 -0.000 -0.000 3/27000 840.0 0.437 0.437 0.454 -0.000 -0.000 -0.000 3/27000 850.0 0.432 0.432 0.449 -0.000 -0.000 -0.000 3/27000 860.0 0.427 0.427 0.444 -0.000 -0.000 -0.000 3/27000 870.0 0.422 0.422 0.439 -0.000 -0.000 -0.000 3/27000 880.0 0.418 0.418 0.434 -0.000 -0.000 -0.000 3/27000 890.0 0.413 0.413 0.429 -0.000 -0.000 -0.000 3/27000 900.0 0.409 0.409 0.424 -0.000 -0.000 -0.000 3/27000 910.0 0.404 0.404 0.419 -0.000 -0.000 -0.000 3/27000 920.0 0.400 0.400 0.415 -0.000 -0.000 -0.000 3/27000 930.0 0.396 0.396 0.410 -0.000 -0.000 -0.000 3/27000 940.0 0.391 0.391 0.406 -0.000 -0.000 -0.000 3/27000 950.0 0.387 0.387 0.402 -0.000 -0.000 -0.000 3/27000 960.0 0.383 0.383 0.398 -0.000 -0.000 -0.000 3/27000 970.0 0.380 0.380 0.394 -0.000 -0.000 -0.000 3/27000 980.0 0.376 0.376 0.390 -0.000 -0.000 -0.000 3/27000 990.0 0.372 0.372 0.386 -0.000 -0.000 -0.000 3/27000 1000.0 0.368 0.368 0.382 -0.000 -0.000 -0.000 3/27000 Thermal conductivity related properties were written into "kappa-m10103.hdf5". Summary of calculation was written in "phono3py.yaml". -------------------------[time 2026-01-09 01:31:54]------------------------- _ ___ _ __ __| | / _ \ '_ \ / _` | | __/ | | | (_| | \___|_| |_|\__,_|