----------------------------- ------- calculate fc2 ------- ----------------------------- _ _ __ | |__ ___ _ __ ___ _ __ _ _ | '_ \| '_ \ / _ \| '_ \ / _ \ | '_ \| | | | | |_) | | | | (_) | | | | (_) || |_) | |_| | | .__/|_| |_|\___/|_| |_|\___(_) .__/ \__, | |_| |_| |___/ 2.47.1 -------------------------[time 2026-01-08 02:54:04]------------------------- 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 3 1] Primitive matrix: [1. 0. 0.] [0. 1. 0.] [0. 0. 1.] Spacegroup: Pnma (62) Number of symmetry operations in supercell: 48 ------------------------------ primitive cell ------------------------------ Lattice vectors: a 11.803133139999998 0.000000000000000 0.000000000000000 b 0.000000000000000 4.485143689999999 0.000000000000000 c 0.000000000000000 0.000000000000000 14.580668520000000 Atomic positions (fractional): *1 Cu 0.25954867077275 0.75000000000000 0.28250439267913 63.546 2 Cu 0.24045132922725 0.25000000000000 0.78250439267913 63.546 3 Cu 0.75954867077275 0.75000000000000 0.21749560732087 63.546 4 Cu 0.74045132922725 0.25000000000000 0.71749560732087 63.546 *5 Te 0.26008506264534 0.25000000000000 0.18020389879882 127.600 6 Te 0.73991493735466 0.75000000000000 0.81979610120118 127.600 7 Te 0.76008506264534 0.25000000000000 0.31979610120118 127.600 8 Te 0.23991493735466 0.75000000000000 0.68020389879882 127.600 *9 Te 0.40877806274860 0.25000000000000 0.89982730090625 127.600 10 Te 0.09122193725140 0.75000000000000 0.39982730090625 127.600 11 Te 0.90877806274860 0.25000000000000 0.60017269909375 127.600 12 Te 0.59122193725140 0.75000000000000 0.10017269909375 127.600 *13 Te 0.44479416542671 0.75000000000000 0.38416278655134 127.600 14 Te 0.55520583457329 0.25000000000000 0.61583721344866 127.600 15 Te 0.94479416542671 0.75000000000000 0.11583721344866 127.600 16 Te 0.05520583457329 0.25000000000000 0.88416278655134 127.600 *17 Ba 0.27618638761254 0.25000000000000 0.50318200980564 137.327 18 Ba 0.72381361238746 0.75000000000000 0.49681799019436 137.327 19 Ba 0.77618638761254 0.25000000000000 0.99681799019436 137.327 20 Ba 0.22381361238746 0.75000000000000 0.00318200980564 137.327 *21 La 0.01533692952321 0.25000000000000 0.26037367153407 138.905 22 La 0.98466307047679 0.75000000000000 0.73962632846593 138.905 23 La 0.51533692952321 0.25000000000000 0.23962632846593 138.905 24 La 0.48466307047678 0.75000000000000 0.76037367153407 138.905 -------------------------------- unit cell --------------------------------- Lattice vectors: a 11.803133139999998 0.000000000000000 0.000000000000000 b 0.000000000000000 4.485143689999999 0.000000000000000 c 0.000000000000000 0.000000000000000 14.580668520000000 Atomic positions (fractional): *1 Cu 0.25954867077275 0.75000000000000 0.28250439267913 63.546 > 1 2 Cu 0.24045132922725 0.25000000000000 0.78250439267913 63.546 > 2 3 Cu 0.75954867077275 0.75000000000000 0.21749560732087 63.546 > 3 4 Cu 0.74045132922725 0.25000000000000 0.71749560732087 63.546 > 4 *5 Te 0.26008506264534 0.25000000000000 0.18020389879882 127.600 > 5 6 Te 0.73991493735466 0.75000000000000 0.81979610120118 127.600 > 6 7 Te 0.76008506264534 0.25000000000000 0.31979610120118 127.600 > 7 8 Te 0.23991493735466 0.75000000000000 0.68020389879882 127.600 > 8 *9 Te 0.40877806274860 0.25000000000000 0.89982730090625 127.600 > 9 10 Te 0.09122193725140 0.75000000000000 0.39982730090625 127.600 > 10 11 Te 0.90877806274860 0.25000000000000 0.60017269909375 127.600 > 11 12 Te 0.59122193725140 0.75000000000000 0.10017269909375 127.600 > 12 *13 Te 0.44479416542671 0.75000000000000 0.38416278655134 127.600 > 13 14 Te 0.55520583457329 0.25000000000000 0.61583721344866 127.600 > 14 15 Te 0.94479416542671 0.75000000000000 0.11583721344866 127.600 > 15 16 Te 0.05520583457329 0.25000000000000 0.88416278655134 127.600 > 16 *17 Ba 0.27618638761254 0.25000000000000 0.50318200980564 137.327 > 17 18 Ba 0.72381361238746 0.75000000000000 0.49681799019436 137.327 > 18 19 Ba 0.77618638761254 0.25000000000000 0.99681799019436 137.327 > 19 20 Ba 0.22381361238746 0.75000000000000 0.00318200980564 137.327 > 20 *21 La 0.01533692952321 0.25000000000000 0.26037367153407 138.905 > 21 22 La 0.98466307047679 0.75000000000000 0.73962632846593 138.905 > 22 23 La 0.51533692952321 0.25000000000000 0.23962632846593 138.905 > 23 24 La 0.48466307047678 0.75000000000000 0.76037367153407 138.905 > 24 -------------------------------- super cell -------------------------------- Lattice vectors: a 23.606266279999996 0.000000000000000 0.000000000000000 b 0.000000000000000 13.455431069999998 0.000000000000000 c 0.000000000000000 0.000000000000000 14.580668520000000 Atomic positions (fractional): *1 Cu 0.12977433538637 0.25000000000000 0.28250439267913 63.546 > 1 2 Cu 0.62977433538637 0.25000000000000 0.28250439267913 63.546 > 1 3 Cu 0.12977433538637 0.58333333333333 0.28250439267913 63.546 > 1 4 Cu 0.62977433538637 0.58333333333333 0.28250439267913 63.546 > 1 5 Cu 0.12977433538637 0.91666666666667 0.28250439267913 63.546 > 1 6 Cu 0.62977433538637 0.91666666666667 0.28250439267913 63.546 > 1 7 Cu 0.12022566461363 0.08333333333333 0.78250439267913 63.546 > 2 8 Cu 0.62022566461363 0.08333333333333 0.78250439267913 63.546 > 2 9 Cu 0.12022566461363 0.41666666666667 0.78250439267913 63.546 > 2 10 Cu 0.62022566461363 0.41666666666667 0.78250439267913 63.546 > 2 11 Cu 0.12022566461363 0.75000000000000 0.78250439267913 63.546 > 2 12 Cu 0.62022566461363 0.75000000000000 0.78250439267913 63.546 > 2 13 Cu 0.37977433538637 0.25000000000000 0.21749560732087 63.546 > 3 14 Cu 0.87977433538637 0.25000000000000 0.21749560732087 63.546 > 3 15 Cu 0.37977433538637 0.58333333333333 0.21749560732087 63.546 > 3 16 Cu 0.87977433538637 0.58333333333333 0.21749560732087 63.546 > 3 17 Cu 0.37977433538637 0.91666666666667 0.21749560732087 63.546 > 3 18 Cu 0.87977433538637 0.91666666666667 0.21749560732087 63.546 > 3 19 Cu 0.37022566461363 0.08333333333333 0.71749560732087 63.546 > 4 20 Cu 0.87022566461363 0.08333333333333 0.71749560732087 63.546 > 4 21 Cu 0.37022566461363 0.41666666666667 0.71749560732087 63.546 > 4 22 Cu 0.87022566461363 0.41666666666667 0.71749560732087 63.546 > 4 23 Cu 0.37022566461363 0.75000000000000 0.71749560732087 63.546 > 4 24 Cu 0.87022566461363 0.75000000000000 0.71749560732087 63.546 > 4 *25 Te 0.13004253132267 0.08333333333333 0.18020389879882 127.600 > 5 26 Te 0.63004253132267 0.08333333333333 0.18020389879882 127.600 > 5 27 Te 0.13004253132267 0.41666666666667 0.18020389879882 127.600 > 5 28 Te 0.63004253132267 0.41666666666667 0.18020389879882 127.600 > 5 29 Te 0.13004253132267 0.75000000000000 0.18020389879882 127.600 > 5 30 Te 0.63004253132267 0.75000000000000 0.18020389879882 127.600 > 5 31 Te 0.36995746867733 0.25000000000000 0.81979610120118 127.600 > 6 32 Te 0.86995746867733 0.25000000000000 0.81979610120118 127.600 > 6 33 Te 0.36995746867733 0.58333333333333 0.81979610120118 127.600 > 6 34 Te 0.86995746867733 0.58333333333333 0.81979610120118 127.600 > 6 35 Te 0.36995746867733 0.91666666666667 0.81979610120118 127.600 > 6 36 Te 0.86995746867733 0.91666666666667 0.81979610120118 127.600 > 6 37 Te 0.38004253132267 0.08333333333333 0.31979610120118 127.600 > 7 38 Te 0.88004253132267 0.08333333333333 0.31979610120118 127.600 > 7 39 Te 0.38004253132267 0.41666666666667 0.31979610120118 127.600 > 7 40 Te 0.88004253132267 0.41666666666667 0.31979610120118 127.600 > 7 41 Te 0.38004253132267 0.75000000000000 0.31979610120118 127.600 > 7 42 Te 0.88004253132267 0.75000000000000 0.31979610120118 127.600 > 7 43 Te 0.11995746867733 0.25000000000000 0.68020389879882 127.600 > 8 44 Te 0.61995746867733 0.25000000000000 0.68020389879882 127.600 > 8 45 Te 0.11995746867733 0.58333333333333 0.68020389879882 127.600 > 8 46 Te 0.61995746867733 0.58333333333333 0.68020389879882 127.600 > 8 47 Te 0.11995746867733 0.91666666666667 0.68020389879882 127.600 > 8 48 Te 0.61995746867733 0.91666666666667 0.68020389879882 127.600 > 8 *49 Te 0.20438903137430 0.08333333333333 0.89982730090625 127.600 > 9 50 Te 0.70438903137430 0.08333333333333 0.89982730090625 127.600 > 9 51 Te 0.20438903137430 0.41666666666667 0.89982730090625 127.600 > 9 52 Te 0.70438903137430 0.41666666666667 0.89982730090625 127.600 > 9 53 Te 0.20438903137430 0.75000000000000 0.89982730090625 127.600 > 9 54 Te 0.70438903137430 0.75000000000000 0.89982730090625 127.600 > 9 55 Te 0.04561096862570 0.25000000000000 0.39982730090625 127.600 > 10 56 Te 0.54561096862570 0.25000000000000 0.39982730090625 127.600 > 10 57 Te 0.04561096862570 0.58333333333333 0.39982730090625 127.600 > 10 58 Te 0.54561096862570 0.58333333333333 0.39982730090625 127.600 > 10 59 Te 0.04561096862570 0.91666666666667 0.39982730090625 127.600 > 10 60 Te 0.54561096862570 0.91666666666667 0.39982730090625 127.600 > 10 61 Te 0.45438903137430 0.08333333333333 0.60017269909375 127.600 > 11 62 Te 0.95438903137430 0.08333333333333 0.60017269909375 127.600 > 11 63 Te 0.45438903137430 0.41666666666667 0.60017269909375 127.600 > 11 64 Te 0.95438903137430 0.41666666666667 0.60017269909375 127.600 > 11 65 Te 0.45438903137430 0.75000000000000 0.60017269909375 127.600 > 11 66 Te 0.95438903137430 0.75000000000000 0.60017269909375 127.600 > 11 67 Te 0.29561096862570 0.25000000000000 0.10017269909375 127.600 > 12 68 Te 0.79561096862570 0.25000000000000 0.10017269909375 127.600 > 12 69 Te 0.29561096862570 0.58333333333333 0.10017269909375 127.600 > 12 70 Te 0.79561096862570 0.58333333333333 0.10017269909375 127.600 > 12 71 Te 0.29561096862570 0.91666666666667 0.10017269909375 127.600 > 12 72 Te 0.79561096862570 0.91666666666667 0.10017269909375 127.600 > 12 *73 Te 0.22239708271336 0.25000000000000 0.38416278655134 127.600 > 13 74 Te 0.72239708271336 0.25000000000000 0.38416278655134 127.600 > 13 75 Te 0.22239708271336 0.58333333333333 0.38416278655134 127.600 > 13 76 Te 0.72239708271336 0.58333333333333 0.38416278655134 127.600 > 13 77 Te 0.22239708271336 0.91666666666667 0.38416278655134 127.600 > 13 78 Te 0.72239708271336 0.91666666666667 0.38416278655134 127.600 > 13 79 Te 0.27760291728664 0.08333333333333 0.61583721344866 127.600 > 14 80 Te 0.77760291728664 0.08333333333333 0.61583721344866 127.600 > 14 81 Te 0.27760291728664 0.41666666666667 0.61583721344866 127.600 > 14 82 Te 0.77760291728664 0.41666666666667 0.61583721344866 127.600 > 14 83 Te 0.27760291728664 0.75000000000000 0.61583721344866 127.600 > 14 84 Te 0.77760291728664 0.75000000000000 0.61583721344866 127.600 > 14 85 Te 0.47239708271336 0.25000000000000 0.11583721344866 127.600 > 15 86 Te 0.97239708271336 0.25000000000000 0.11583721344866 127.600 > 15 87 Te 0.47239708271336 0.58333333333333 0.11583721344866 127.600 > 15 88 Te 0.97239708271336 0.58333333333333 0.11583721344866 127.600 > 15 89 Te 0.47239708271336 0.91666666666667 0.11583721344866 127.600 > 15 90 Te 0.97239708271336 0.91666666666667 0.11583721344866 127.600 > 15 91 Te 0.02760291728664 0.08333333333333 0.88416278655134 127.600 > 16 92 Te 0.52760291728664 0.08333333333333 0.88416278655134 127.600 > 16 93 Te 0.02760291728664 0.41666666666667 0.88416278655134 127.600 > 16 94 Te 0.52760291728664 0.41666666666667 0.88416278655134 127.600 > 16 95 Te 0.02760291728664 0.75000000000000 0.88416278655134 127.600 > 16 96 Te 0.52760291728664 0.75000000000000 0.88416278655134 127.600 > 16 *97 Ba 0.13809319380627 0.08333333333333 0.50318200980564 137.327 > 17 98 Ba 0.63809319380627 0.08333333333333 0.50318200980564 137.327 > 17 99 Ba 0.13809319380627 0.41666666666667 0.50318200980564 137.327 > 17 100 Ba 0.63809319380627 0.41666666666667 0.50318200980564 137.327 > 17 101 Ba 0.13809319380627 0.75000000000000 0.50318200980564 137.327 > 17 102 Ba 0.63809319380627 0.75000000000000 0.50318200980564 137.327 > 17 103 Ba 0.36190680619373 0.25000000000000 0.49681799019436 137.327 > 18 104 Ba 0.86190680619373 0.25000000000000 0.49681799019436 137.327 > 18 105 Ba 0.36190680619373 0.58333333333333 0.49681799019436 137.327 > 18 106 Ba 0.86190680619373 0.58333333333333 0.49681799019436 137.327 > 18 107 Ba 0.36190680619373 0.91666666666667 0.49681799019436 137.327 > 18 108 Ba 0.86190680619373 0.91666666666667 0.49681799019436 137.327 > 18 109 Ba 0.38809319380627 0.08333333333333 0.99681799019436 137.327 > 19 110 Ba 0.88809319380627 0.08333333333333 0.99681799019436 137.327 > 19 111 Ba 0.38809319380627 0.41666666666667 0.99681799019436 137.327 > 19 112 Ba 0.88809319380627 0.41666666666667 0.99681799019436 137.327 > 19 113 Ba 0.38809319380627 0.75000000000000 0.99681799019436 137.327 > 19 114 Ba 0.88809319380627 0.75000000000000 0.99681799019436 137.327 > 19 115 Ba 0.11190680619373 0.25000000000000 0.00318200980564 137.327 > 20 116 Ba 0.61190680619373 0.25000000000000 0.00318200980564 137.327 > 20 117 Ba 0.11190680619373 0.58333333333333 0.00318200980564 137.327 > 20 118 Ba 0.61190680619373 0.58333333333333 0.00318200980564 137.327 > 20 119 Ba 0.11190680619373 0.91666666666667 0.00318200980564 137.327 > 20 120 Ba 0.61190680619373 0.91666666666667 0.00318200980564 137.327 > 20 *121 La 0.00766846476161 0.08333333333333 0.26037367153407 138.905 > 21 122 La 0.50766846476161 0.08333333333333 0.26037367153407 138.905 > 21 123 La 0.00766846476161 0.41666666666667 0.26037367153407 138.905 > 21 124 La 0.50766846476161 0.41666666666667 0.26037367153407 138.905 > 21 125 La 0.00766846476161 0.75000000000000 0.26037367153407 138.905 > 21 126 La 0.50766846476161 0.75000000000000 0.26037367153407 138.905 > 21 127 La 0.49233153523839 0.25000000000000 0.73962632846593 138.905 > 22 128 La 0.99233153523839 0.25000000000000 0.73962632846593 138.905 > 22 129 La 0.49233153523839 0.58333333333333 0.73962632846593 138.905 > 22 130 La 0.99233153523839 0.58333333333333 0.73962632846593 138.905 > 22 131 La 0.49233153523839 0.91666666666667 0.73962632846593 138.905 > 22 132 La 0.99233153523839 0.91666666666667 0.73962632846593 138.905 > 22 133 La 0.25766846476161 0.08333333333333 0.23962632846593 138.905 > 23 134 La 0.75766846476161 0.08333333333333 0.23962632846593 138.905 > 23 135 La 0.25766846476161 0.41666666666667 0.23962632846593 138.905 > 23 136 La 0.75766846476161 0.41666666666667 0.23962632846593 138.905 > 23 137 La 0.25766846476161 0.75000000000000 0.23962632846593 138.905 > 23 138 La 0.75766846476161 0.75000000000000 0.23962632846593 138.905 > 23 139 La 0.24233153523839 0.25000000000000 0.76037367153407 138.905 > 24 140 La 0.74233153523839 0.25000000000000 0.76037367153407 138.905 > 24 141 La 0.24233153523839 0.58333333333333 0.76037367153407 138.905 > 24 142 La 0.74233153523839 0.58333333333333 0.76037367153407 138.905 > 24 143 La 0.24233153523839 0.91666666666667 0.76037367153407 138.905 > 24 144 La 0.74233153523839 0.91666666666667 0.76037367153407 138.905 > 24 ---------------------------------------------------------------------------- NAC parameters were read from "phonopy_mlp_eval_fc2_dataset.yaml.xz". --------------------------- Dielectric constant ---------------------------- 9.9764315 0.0000000 0.0000000 0.0000000 10.9861610 0.0000000 0.0000000 0.0000000 8.8476047 -------------------------- Born effective charges -------------------------- 1 Cu 0.4505473 0.0000000 0.0334352 0.0000000 0.9062492 0.0000000 0.0306022 0.0000000 0.3862915 2 Cu 0.4505473 0.0000000 -0.0334352 0.0000000 0.9062492 0.0000000 -0.0306022 0.0000000 0.3862915 3 Cu 0.4505473 0.0000000 -0.0334352 0.0000000 0.9062492 0.0000000 -0.0306022 0.0000000 0.3862915 4 Cu 0.4505473 0.0000000 0.0334352 0.0000000 0.9062492 0.0000000 0.0306022 0.0000000 0.3862915 5 Te -3.4836007 0.0000000 -0.0058864 0.0000000 -2.2976743 0.0000000 -0.0733674 0.0000000 -1.9597399 6 Te -3.4836007 0.0000000 -0.0058864 0.0000000 -2.2976743 0.0000000 -0.0733674 0.0000000 -1.9597399 7 Te -3.4836007 0.0000000 0.0058864 0.0000000 -2.2976743 0.0000000 0.0733674 0.0000000 -1.9597399 8 Te -3.4836007 0.0000000 0.0058864 0.0000000 -2.2976743 0.0000000 0.0733674 0.0000000 -1.9597399 9 Te -2.1223387 0.0000000 0.7106573 0.0000000 -3.2290535 0.0000000 0.4909302 0.0000000 -2.1647567 10 Te -2.1223387 0.0000000 -0.7106573 0.0000000 -3.2290535 0.0000000 -0.4909302 0.0000000 -2.1647567 11 Te -2.1223387 0.0000000 -0.7106573 0.0000000 -3.2290535 0.0000000 -0.4909302 0.0000000 -2.1647567 12 Te -2.1223387 0.0000000 0.7106573 0.0000000 -3.2290535 0.0000000 0.4909302 0.0000000 -2.1647567 13 Te -2.3718031 0.0000000 0.4632422 0.0000000 -3.2186215 0.0000000 0.1601457 0.0000000 -2.3980187 14 Te -2.3718031 0.0000000 0.4632422 0.0000000 -3.2186215 0.0000000 0.1601457 0.0000000 -2.3980187 15 Te -2.3718031 0.0000000 -0.4632422 0.0000000 -3.2186215 0.0000000 -0.1601457 0.0000000 -2.3980187 16 Te -2.3718031 0.0000000 -0.4632422 0.0000000 -3.2186215 0.0000000 -0.1601457 0.0000000 -2.3980187 17 Ba 2.5522666 0.0000000 0.0162291 0.0000000 2.9645415 0.0000000 0.1285029 0.0000000 3.6148602 18 Ba 2.5522666 0.0000000 0.0162291 0.0000000 2.9645415 0.0000000 0.1285029 0.0000000 3.6148602 19 Ba 2.5522666 0.0000000 -0.0162291 0.0000000 2.9645415 0.0000000 -0.1285029 0.0000000 3.6148602 20 Ba 2.5522666 0.0000000 -0.0162291 0.0000000 2.9645415 0.0000000 -0.1285029 0.0000000 3.6148602 21 La 4.9749286 0.0000000 0.8543243 0.0000000 4.8745586 0.0000000 0.4452889 0.0000000 2.5213637 22 La 4.9749286 0.0000000 0.8543243 0.0000000 4.8745586 0.0000000 0.4452889 0.0000000 2.5213637 23 La 4.9749286 0.0000000 -0.8543243 0.0000000 4.8745586 0.0000000 -0.4452889 0.0000000 2.5213637 24 La 4.9749286 0.0000000 -0.8543243 0.0000000 4.8745586 0.0000000 -0.4452889 0.0000000 2.5213637 ---------------------------------------------------------------------------- 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: 432/432 Permutation basis: 16056/16056 Construct permutation basis matrix. Finding block diagonal structure in projector. Using scipy connected_components. Rank of projector: 2124 Number of blocks in projector: 2124 Finding block diagonal structure in projector. Using scipy connected_components. Number of blocks in projector (Sum rule): 6 --- Eigsh_solver_block: 1 / 6 --- Block_size: 576 Use submatrix version of eigh solver. (1) Block: 576 / 576 (2) Block: 250 / 576 (2) 238 eigenvectors found. (2) Block: 500 / 576 (2) 238 eigenvectors found. (2) Block: 576 / 576 (2) 67 eigenvectors found. (2) Complementary block size: 33 (2) Compute compressed projector. (2) Use standard solver. (2) 21 eigenvectors found. (1) 564 eigenvectors found. (1) Complementary block size: 12 (1) Compute compressed projector. (1) Use standard solver. (1) 0 eigenvectors found. --- Eigsh_solver_block: 2 / 6 --- Block_size: 324 Use standard eigh solver. --- Eigsh_solver_block: 3 / 6 --- Block_size: 324 Use standard eigh solver. --- Eigsh_solver_block: 4 / 6 --- Block_size: 324 Use standard eigh solver. --- Eigsh_solver_block: 5 / 6 --- Block_size: 288 Use standard eigh solver. --- Eigsh_solver_block: 6 / 6 --- Block_size: 288 Use standard eigh solver. Tree of FC basis block matrices: - (2124, 2094), data: False |-- (288, 288), data: True |-- (288, 288), data: True |-- (324, 318), data: True |-- (324, 318), data: True |-- (324, 318), data: True |-- (576, 564), data: False |-- (576, 564), data: False |-- (576, 21), data: (576, 33) @ (33, 21) |-- (76, 67), data: True |-- (250, 238), data: True |-- (250, 238), data: True ----- Solver_atoms: 1 -- 144 / 144 Time (Solver_compr_matrix_reshape): 0.006 Solver_block: 100 / 400 - Time: 0.917 Solver_block: 200 / 400 - Time: 0.761 Solver_block: 300 / 400 - Time: 0.801 Solver_block: 400 / 400 - Time: 0.825 Solver: Calculate X.T @ X and X.T @ y (disp @ compr @ eigvecs).T @ (disp @ compr @ eigvecs): 3.546 --------------------------------- Symfc end -------------------------------- Max drift of force constants: 0.00000000 (yy) 0.00000000 (yy) Permutation basis: 432/432 Permutation basis: 16056/16056 Construct permutation basis matrix. Finding block diagonal structure in projector. Using scipy connected_components. Rank of projector: 2124 Number of blocks in projector: 2124 Finding block diagonal structure in projector. Using scipy connected_components. Number of blocks in projector (Sum rule): 6 --- Eigsh_solver_block: 1 / 6 --- Block_size: 576 Use submatrix version of eigh solver. (1) Block: 576 / 576 (2) Block: 250 / 576 (2) 238 eigenvectors found. (2) Block: 500 / 576 (2) 238 eigenvectors found. (2) Block: 576 / 576 (2) 67 eigenvectors found. (2) Complementary block size: 33 (2) Compute compressed projector. (2) Use standard solver. (2) 21 eigenvectors found. (1) 564 eigenvectors found. (1) Complementary block size: 12 (1) Compute compressed projector. (1) Use standard solver. (1) 0 eigenvectors found. --- Eigsh_solver_block: 2 / 6 --- Block_size: 324 Use standard eigh solver. --- Eigsh_solver_block: 3 / 6 --- Block_size: 324 Use standard eigh solver. --- Eigsh_solver_block: 4 / 6 --- Block_size: 324 Use standard eigh solver. --- Eigsh_solver_block: 5 / 6 --- Block_size: 288 Use standard eigh solver. --- Eigsh_solver_block: 6 / 6 --- Block_size: 288 Use standard eigh solver. Tree of FC basis block matrices: - (2124, 2094), data: False |-- (288, 288), data: True |-- (288, 288), data: True |-- (324, 318), data: True |-- (324, 318), data: True |-- (324, 318), data: True |-- (576, 564), data: False |-- (576, 564), data: False |-- (576, 21), data: (576, 33) @ (33, 21) |-- (76, 67), data: True |-- (250, 238), data: True |-- (250, 238), data: True Max drift after symmetrization by symfc projector: 0.00000000 (zz) 0.00000000 (zz) Force constants are written into "force_constants.hdf5". ---------------------------------------------------------------------------- One of the following run modes may be specified for phonon calculations. - Mesh sampling (MESH, --mesh) - Q-points (QPOINTS, --qpoints) - Band structure (BAND, --band) - Animation (ANIME, --anime) - Modulation (MODULATION, --modulation) - Characters of Irreps (IRREPS, --irreps) - Create displacements (CREATE_DISPLACEMENTS, -d) ---------------------------------------------------------------------------- Summary of calculation was written in "phonopy.yaml". -------------------------[time 2026-01-08 02:54:36]------------------------- _ ___ _ __ __| | / _ \ '_ \ / _` | | __/ | | | (_| | \___|_| |_|\__,_| ---------------------------- ------ calculate fc3 ------- ---------------------------- _ _____ _ __ | |__ ___ _ __ ___|___ / _ __ _ _ | '_ \| '_ \ / _ \| '_ \ / _ \ |_ \| '_ \| | | | | |_) | | | | (_) | | | | (_) |__) | |_) | |_| | | .__/|_| |_|\___/|_| |_|\___/____/| .__/ \__, | |_| |_| |___/ 3.23.0 -------------------------[time 2026-01-08 02:54:36]------------------------- 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 3 1] Primitive matrix: [1. 0. 0.] [0. 1. 0.] [0. 0. 1.] Spacegroup: Pnma (62) ------------------------------ primitive cell ------------------------------ Lattice vectors: a 11.803133139999998 0.000000000000000 0.000000000000000 b 0.000000000000000 4.485143689999999 0.000000000000000 c 0.000000000000000 0.000000000000000 14.580668520000000 Atomic positions (fractional): 1 Cu 0.25954867077275 0.75000000000000 0.28250439267913 63.546 2 Cu 0.24045132922725 0.25000000000000 0.78250439267913 63.546 3 Cu 0.75954867077275 0.75000000000000 0.21749560732087 63.546 4 Cu 0.74045132922725 0.25000000000000 0.71749560732087 63.546 5 Te 0.26008506264534 0.25000000000000 0.18020389879882 127.600 6 Te 0.73991493735466 0.75000000000000 0.81979610120118 127.600 7 Te 0.76008506264534 0.25000000000000 0.31979610120118 127.600 8 Te 0.23991493735466 0.75000000000000 0.68020389879882 127.600 9 Te 0.40877806274860 0.25000000000000 0.89982730090625 127.600 10 Te 0.09122193725140 0.75000000000000 0.39982730090625 127.600 11 Te 0.90877806274860 0.25000000000000 0.60017269909375 127.600 12 Te 0.59122193725140 0.75000000000000 0.10017269909375 127.600 13 Te 0.44479416542671 0.75000000000000 0.38416278655134 127.600 14 Te 0.55520583457329 0.25000000000000 0.61583721344866 127.600 15 Te 0.94479416542671 0.75000000000000 0.11583721344866 127.600 16 Te 0.05520583457329 0.25000000000000 0.88416278655134 127.600 17 Ba 0.27618638761254 0.25000000000000 0.50318200980564 137.327 18 Ba 0.72381361238746 0.75000000000000 0.49681799019436 137.327 19 Ba 0.77618638761254 0.25000000000000 0.99681799019436 137.327 20 Ba 0.22381361238746 0.75000000000000 0.00318200980564 137.327 21 La 0.01533692952321 0.25000000000000 0.26037367153407 138.905 22 La 0.98466307047679 0.75000000000000 0.73962632846593 138.905 23 La 0.51533692952321 0.25000000000000 0.23962632846593 138.905 24 La 0.48466307047678 0.75000000000000 0.76037367153407 138.905 -------------------------------- supercell --------------------------------- Lattice vectors: a 23.606266279999996 0.000000000000000 0.000000000000000 b 0.000000000000000 13.455431069999998 0.000000000000000 c 0.000000000000000 0.000000000000000 14.580668520000000 Atomic positions (fractional): 1 Cu 0.12977433538637 0.25000000000000 0.28250439267913 63.546 > 1 2 Cu 0.62977433538637 0.25000000000000 0.28250439267913 63.546 > 1 3 Cu 0.12977433538637 0.58333333333333 0.28250439267913 63.546 > 1 4 Cu 0.62977433538637 0.58333333333333 0.28250439267913 63.546 > 1 5 Cu 0.12977433538637 0.91666666666667 0.28250439267913 63.546 > 1 6 Cu 0.62977433538637 0.91666666666667 0.28250439267913 63.546 > 1 7 Cu 0.12022566461363 0.08333333333333 0.78250439267913 63.546 > 7 8 Cu 0.62022566461363 0.08333333333333 0.78250439267913 63.546 > 7 9 Cu 0.12022566461363 0.41666666666667 0.78250439267913 63.546 > 7 10 Cu 0.62022566461363 0.41666666666667 0.78250439267913 63.546 > 7 11 Cu 0.12022566461363 0.75000000000000 0.78250439267913 63.546 > 7 12 Cu 0.62022566461363 0.75000000000000 0.78250439267913 63.546 > 7 13 Cu 0.37977433538637 0.25000000000000 0.21749560732087 63.546 > 13 14 Cu 0.87977433538637 0.25000000000000 0.21749560732087 63.546 > 13 15 Cu 0.37977433538637 0.58333333333333 0.21749560732087 63.546 > 13 16 Cu 0.87977433538637 0.58333333333333 0.21749560732087 63.546 > 13 17 Cu 0.37977433538637 0.91666666666667 0.21749560732087 63.546 > 13 18 Cu 0.87977433538637 0.91666666666667 0.21749560732087 63.546 > 13 19 Cu 0.37022566461363 0.08333333333333 0.71749560732087 63.546 > 19 20 Cu 0.87022566461363 0.08333333333333 0.71749560732087 63.546 > 19 21 Cu 0.37022566461363 0.41666666666667 0.71749560732087 63.546 > 19 22 Cu 0.87022566461363 0.41666666666667 0.71749560732087 63.546 > 19 23 Cu 0.37022566461363 0.75000000000000 0.71749560732087 63.546 > 19 24 Cu 0.87022566461363 0.75000000000000 0.71749560732087 63.546 > 19 25 Te 0.13004253132267 0.08333333333333 0.18020389879882 127.600 > 25 26 Te 0.63004253132267 0.08333333333333 0.18020389879882 127.600 > 25 27 Te 0.13004253132267 0.41666666666667 0.18020389879882 127.600 > 25 28 Te 0.63004253132267 0.41666666666667 0.18020389879882 127.600 > 25 29 Te 0.13004253132267 0.75000000000000 0.18020389879882 127.600 > 25 30 Te 0.63004253132267 0.75000000000000 0.18020389879882 127.600 > 25 31 Te 0.36995746867733 0.25000000000000 0.81979610120118 127.600 > 31 32 Te 0.86995746867733 0.25000000000000 0.81979610120118 127.600 > 31 33 Te 0.36995746867733 0.58333333333333 0.81979610120118 127.600 > 31 34 Te 0.86995746867733 0.58333333333333 0.81979610120118 127.600 > 31 35 Te 0.36995746867733 0.91666666666667 0.81979610120118 127.600 > 31 36 Te 0.86995746867733 0.91666666666667 0.81979610120118 127.600 > 31 37 Te 0.38004253132267 0.08333333333333 0.31979610120118 127.600 > 37 38 Te 0.88004253132267 0.08333333333333 0.31979610120118 127.600 > 37 39 Te 0.38004253132267 0.41666666666667 0.31979610120118 127.600 > 37 40 Te 0.88004253132267 0.41666666666667 0.31979610120118 127.600 > 37 41 Te 0.38004253132267 0.75000000000000 0.31979610120118 127.600 > 37 42 Te 0.88004253132267 0.75000000000000 0.31979610120118 127.600 > 37 43 Te 0.11995746867733 0.25000000000000 0.68020389879882 127.600 > 43 44 Te 0.61995746867733 0.25000000000000 0.68020389879882 127.600 > 43 45 Te 0.11995746867733 0.58333333333333 0.68020389879882 127.600 > 43 46 Te 0.61995746867733 0.58333333333333 0.68020389879882 127.600 > 43 47 Te 0.11995746867733 0.91666666666667 0.68020389879882 127.600 > 43 48 Te 0.61995746867733 0.91666666666667 0.68020389879882 127.600 > 43 49 Te 0.20438903137430 0.08333333333333 0.89982730090625 127.600 > 49 50 Te 0.70438903137430 0.08333333333333 0.89982730090625 127.600 > 49 51 Te 0.20438903137430 0.41666666666667 0.89982730090625 127.600 > 49 52 Te 0.70438903137430 0.41666666666667 0.89982730090625 127.600 > 49 53 Te 0.20438903137430 0.75000000000000 0.89982730090625 127.600 > 49 54 Te 0.70438903137430 0.75000000000000 0.89982730090625 127.600 > 49 55 Te 0.04561096862570 0.25000000000000 0.39982730090625 127.600 > 55 56 Te 0.54561096862570 0.25000000000000 0.39982730090625 127.600 > 55 57 Te 0.04561096862570 0.58333333333333 0.39982730090625 127.600 > 55 58 Te 0.54561096862570 0.58333333333333 0.39982730090625 127.600 > 55 59 Te 0.04561096862570 0.91666666666667 0.39982730090625 127.600 > 55 60 Te 0.54561096862570 0.91666666666667 0.39982730090625 127.600 > 55 61 Te 0.45438903137430 0.08333333333333 0.60017269909375 127.600 > 61 62 Te 0.95438903137430 0.08333333333333 0.60017269909375 127.600 > 61 63 Te 0.45438903137430 0.41666666666667 0.60017269909375 127.600 > 61 64 Te 0.95438903137430 0.41666666666667 0.60017269909375 127.600 > 61 65 Te 0.45438903137430 0.75000000000000 0.60017269909375 127.600 > 61 66 Te 0.95438903137430 0.75000000000000 0.60017269909375 127.600 > 61 67 Te 0.29561096862570 0.25000000000000 0.10017269909375 127.600 > 67 68 Te 0.79561096862570 0.25000000000000 0.10017269909375 127.600 > 67 69 Te 0.29561096862570 0.58333333333333 0.10017269909375 127.600 > 67 70 Te 0.79561096862570 0.58333333333333 0.10017269909375 127.600 > 67 71 Te 0.29561096862570 0.91666666666667 0.10017269909375 127.600 > 67 72 Te 0.79561096862570 0.91666666666667 0.10017269909375 127.600 > 67 73 Te 0.22239708271336 0.25000000000000 0.38416278655134 127.600 > 73 74 Te 0.72239708271336 0.25000000000000 0.38416278655134 127.600 > 73 75 Te 0.22239708271336 0.58333333333333 0.38416278655134 127.600 > 73 76 Te 0.72239708271336 0.58333333333333 0.38416278655134 127.600 > 73 77 Te 0.22239708271336 0.91666666666667 0.38416278655134 127.600 > 73 78 Te 0.72239708271336 0.91666666666667 0.38416278655134 127.600 > 73 79 Te 0.27760291728664 0.08333333333333 0.61583721344866 127.600 > 79 80 Te 0.77760291728664 0.08333333333333 0.61583721344866 127.600 > 79 81 Te 0.27760291728664 0.41666666666667 0.61583721344866 127.600 > 79 82 Te 0.77760291728664 0.41666666666667 0.61583721344866 127.600 > 79 83 Te 0.27760291728664 0.75000000000000 0.61583721344866 127.600 > 79 84 Te 0.77760291728664 0.75000000000000 0.61583721344866 127.600 > 79 85 Te 0.47239708271336 0.25000000000000 0.11583721344866 127.600 > 85 86 Te 0.97239708271336 0.25000000000000 0.11583721344866 127.600 > 85 87 Te 0.47239708271336 0.58333333333333 0.11583721344866 127.600 > 85 88 Te 0.97239708271336 0.58333333333333 0.11583721344866 127.600 > 85 89 Te 0.47239708271336 0.91666666666667 0.11583721344866 127.600 > 85 90 Te 0.97239708271336 0.91666666666667 0.11583721344866 127.600 > 85 91 Te 0.02760291728664 0.08333333333333 0.88416278655134 127.600 > 91 92 Te 0.52760291728664 0.08333333333333 0.88416278655134 127.600 > 91 93 Te 0.02760291728664 0.41666666666667 0.88416278655134 127.600 > 91 94 Te 0.52760291728664 0.41666666666667 0.88416278655134 127.600 > 91 95 Te 0.02760291728664 0.75000000000000 0.88416278655134 127.600 > 91 96 Te 0.52760291728664 0.75000000000000 0.88416278655134 127.600 > 91 97 Ba 0.13809319380627 0.08333333333333 0.50318200980564 137.327 > 97 98 Ba 0.63809319380627 0.08333333333333 0.50318200980564 137.327 > 97 99 Ba 0.13809319380627 0.41666666666667 0.50318200980564 137.327 > 97 100 Ba 0.63809319380627 0.41666666666667 0.50318200980564 137.327 > 97 101 Ba 0.13809319380627 0.75000000000000 0.50318200980564 137.327 > 97 102 Ba 0.63809319380627 0.75000000000000 0.50318200980564 137.327 > 97 103 Ba 0.36190680619373 0.25000000000000 0.49681799019436 137.327 > 103 104 Ba 0.86190680619373 0.25000000000000 0.49681799019436 137.327 > 103 105 Ba 0.36190680619373 0.58333333333333 0.49681799019436 137.327 > 103 106 Ba 0.86190680619373 0.58333333333333 0.49681799019436 137.327 > 103 107 Ba 0.36190680619373 0.91666666666667 0.49681799019436 137.327 > 103 108 Ba 0.86190680619373 0.91666666666667 0.49681799019436 137.327 > 103 109 Ba 0.38809319380627 0.08333333333333 0.99681799019436 137.327 > 109 110 Ba 0.88809319380627 0.08333333333333 0.99681799019436 137.327 > 109 111 Ba 0.38809319380627 0.41666666666667 0.99681799019436 137.327 > 109 112 Ba 0.88809319380627 0.41666666666667 0.99681799019436 137.327 > 109 113 Ba 0.38809319380627 0.75000000000000 0.99681799019436 137.327 > 109 114 Ba 0.88809319380627 0.75000000000000 0.99681799019436 137.327 > 109 115 Ba 0.11190680619373 0.25000000000000 0.00318200980564 137.327 > 115 116 Ba 0.61190680619373 0.25000000000000 0.00318200980564 137.327 > 115 117 Ba 0.11190680619373 0.58333333333333 0.00318200980564 137.327 > 115 118 Ba 0.61190680619373 0.58333333333333 0.00318200980564 137.327 > 115 119 Ba 0.11190680619373 0.91666666666667 0.00318200980564 137.327 > 115 120 Ba 0.61190680619373 0.91666666666667 0.00318200980564 137.327 > 115 121 La 0.00766846476161 0.08333333333333 0.26037367153407 138.905 > 121 122 La 0.50766846476161 0.08333333333333 0.26037367153407 138.905 > 121 123 La 0.00766846476161 0.41666666666667 0.26037367153407 138.905 > 121 124 La 0.50766846476161 0.41666666666667 0.26037367153407 138.905 > 121 125 La 0.00766846476161 0.75000000000000 0.26037367153407 138.905 > 121 126 La 0.50766846476161 0.75000000000000 0.26037367153407 138.905 > 121 127 La 0.49233153523839 0.25000000000000 0.73962632846593 138.905 > 127 128 La 0.99233153523839 0.25000000000000 0.73962632846593 138.905 > 127 129 La 0.49233153523839 0.58333333333333 0.73962632846593 138.905 > 127 130 La 0.99233153523839 0.58333333333333 0.73962632846593 138.905 > 127 131 La 0.49233153523839 0.91666666666667 0.73962632846593 138.905 > 127 132 La 0.99233153523839 0.91666666666667 0.73962632846593 138.905 > 127 133 La 0.25766846476161 0.08333333333333 0.23962632846593 138.905 > 133 134 La 0.75766846476161 0.08333333333333 0.23962632846593 138.905 > 133 135 La 0.25766846476161 0.41666666666667 0.23962632846593 138.905 > 133 136 La 0.75766846476161 0.41666666666667 0.23962632846593 138.905 > 133 137 La 0.25766846476161 0.75000000000000 0.23962632846593 138.905 > 133 138 La 0.75766846476161 0.75000000000000 0.23962632846593 138.905 > 133 139 La 0.24233153523839 0.25000000000000 0.76037367153407 138.905 > 139 140 La 0.74233153523839 0.25000000000000 0.76037367153407 138.905 > 139 141 La 0.24233153523839 0.58333333333333 0.76037367153407 138.905 > 139 142 La 0.74233153523839 0.58333333333333 0.76037367153407 138.905 > 139 143 La 0.24233153523839 0.91666666666667 0.76037367153407 138.905 > 139 144 La 0.74233153523839 0.91666666666667 0.76037367153407 138.905 > 139 ---------------------------------------------------------------------------- NAC parameters were read from "phono3py_mlp_eval_fc3_disp.yaml.xz". --------------------------- Dielectric constant ---------------------------- 9.9764315 0.0000000 0.0000000 0.0000000 10.9861610 0.0000000 0.0000000 0.0000000 8.8476047 -------------------------- Born effective charges -------------------------- 1 Cu 0.4505473 0.0000000 0.0334352 0.0000000 0.9062492 0.0000000 0.0306022 0.0000000 0.3862915 2 Cu 0.4505473 0.0000000 -0.0334352 0.0000000 0.9062492 0.0000000 -0.0306022 0.0000000 0.3862915 3 Cu 0.4505473 0.0000000 -0.0334352 0.0000000 0.9062492 0.0000000 -0.0306022 0.0000000 0.3862915 4 Cu 0.4505473 0.0000000 0.0334352 0.0000000 0.9062492 0.0000000 0.0306022 0.0000000 0.3862915 5 Te -3.4836007 0.0000000 -0.0058864 0.0000000 -2.2976743 0.0000000 -0.0733674 0.0000000 -1.9597399 6 Te -3.4836007 0.0000000 -0.0058864 0.0000000 -2.2976743 0.0000000 -0.0733674 0.0000000 -1.9597399 7 Te -3.4836007 0.0000000 0.0058864 0.0000000 -2.2976743 0.0000000 0.0733674 0.0000000 -1.9597399 8 Te -3.4836007 0.0000000 0.0058864 0.0000000 -2.2976743 0.0000000 0.0733674 0.0000000 -1.9597399 9 Te -2.1223387 0.0000000 0.7106573 0.0000000 -3.2290535 0.0000000 0.4909302 0.0000000 -2.1647567 10 Te -2.1223387 0.0000000 -0.7106573 0.0000000 -3.2290535 0.0000000 -0.4909302 0.0000000 -2.1647567 11 Te -2.1223387 0.0000000 -0.7106573 0.0000000 -3.2290535 0.0000000 -0.4909302 0.0000000 -2.1647567 12 Te -2.1223387 0.0000000 0.7106573 0.0000000 -3.2290535 0.0000000 0.4909302 0.0000000 -2.1647567 13 Te -2.3718031 0.0000000 0.4632422 0.0000000 -3.2186215 0.0000000 0.1601457 0.0000000 -2.3980187 14 Te -2.3718031 0.0000000 0.4632422 0.0000000 -3.2186215 0.0000000 0.1601457 0.0000000 -2.3980187 15 Te -2.3718031 0.0000000 -0.4632422 0.0000000 -3.2186215 0.0000000 -0.1601457 0.0000000 -2.3980187 16 Te -2.3718031 0.0000000 -0.4632422 0.0000000 -3.2186215 0.0000000 -0.1601457 0.0000000 -2.3980187 17 Ba 2.5522666 0.0000000 0.0162291 0.0000000 2.9645415 0.0000000 0.1285029 0.0000000 3.6148602 18 Ba 2.5522666 0.0000000 0.0162291 0.0000000 2.9645415 0.0000000 0.1285029 0.0000000 3.6148602 19 Ba 2.5522666 0.0000000 -0.0162291 0.0000000 2.9645415 0.0000000 -0.1285029 0.0000000 3.6148602 20 Ba 2.5522666 0.0000000 -0.0162291 0.0000000 2.9645415 0.0000000 -0.1285029 0.0000000 3.6148602 21 La 4.9749286 0.0000000 0.8543243 0.0000000 4.8745586 0.0000000 0.4452889 0.0000000 2.5213637 22 La 4.9749286 0.0000000 0.8543243 0.0000000 4.8745586 0.0000000 0.4452889 0.0000000 2.5213637 23 La 4.9749286 0.0000000 -0.8543243 0.0000000 4.8745586 0.0000000 -0.4452889 0.0000000 2.5213637 24 La 4.9749286 0.0000000 -0.8543243 0.0000000 4.8745586 0.0000000 -0.4452889 0.0000000 2.5213637 ---------------------------------------------------------------------------- Sets of supercell forces were read from "FORCES_FC3.xz". Displacement dataset for fc3 was read from "phono3py_mlp_eval_fc3_disp.yaml.xz". ----------------------------- Force constants ------------------------------ Computing fc3[ 1, x, x ] using numpy.linalg.pinv. Displacements (in Angstrom): [ 0.0100 0.0000 0.0000] [-0.0100 0.0000 0.0000] [ 0.0000 0.0100 0.0000] [ 0.0000 -0.0100 0.0000] [ 0.0000 0.0000 0.0100] [ 0.0000 0.0000 -0.0100] Computing fc3[ 25, x, x ] using numpy.linalg.pinv. Displacements (in Angstrom): [ 0.0100 0.0000 0.0000] [-0.0100 0.0000 0.0000] [ 0.0000 0.0100 0.0000] [ 0.0000 -0.0100 0.0000] [ 0.0000 0.0000 0.0100] [ 0.0000 0.0000 -0.0100] Computing fc3[ 49, x, x ] using numpy.linalg.pinv. Displacements (in Angstrom): [ 0.0100 0.0000 0.0000] [-0.0100 0.0000 0.0000] [ 0.0000 0.0100 0.0000] [ 0.0000 -0.0100 0.0000] [ 0.0000 0.0000 0.0100] [ 0.0000 0.0000 -0.0100] Computing fc3[ 73, x, x ] using numpy.linalg.pinv. Displacements (in Angstrom): [ 0.0100 0.0000 0.0000] [-0.0100 0.0000 0.0000] [ 0.0000 0.0100 0.0000] [ 0.0000 -0.0100 0.0000] [ 0.0000 0.0000 0.0100] [ 0.0000 0.0000 -0.0100] Computing fc3[ 97, x, x ] using numpy.linalg.pinv. Displacements (in Angstrom): [ 0.0100 0.0000 0.0000] [-0.0100 0.0000 0.0000] [ 0.0000 0.0100 0.0000] [ 0.0000 -0.0100 0.0000] [ 0.0000 0.0000 0.0100] [ 0.0000 0.0000 -0.0100] Computing fc3[ 121, x, x ] using numpy.linalg.pinv. Displacements (in Angstrom): [ 0.0100 0.0000 0.0000] [-0.0100 0.0000 0.0000] [ 0.0000 0.0100 0.0000] [ 0.0000 -0.0100 0.0000] [ 0.0000 0.0000 0.0100] [ 0.0000 0.0000 -0.0100] Expanding fc3. Symmetrizing fc3 by traditional approach (N=3). Symmetrizing fc2 by traditional approach (N=3). Max drift of fc3: 0.00000000 (yxy) 0.00000000 (yxy) 0.00000000 (yyx) fc3 was written into "fc3.hdf5". Max drift of fc2: -0.00000000 (xz) -0.00000000 (xz) fc2 was written into "fc2.hdf5". --------------------------- Calculation settings --------------------------- Non-analytical term correction (NAC): True NAC unit conversion factor: 14.39965 BZ integration: Tetrahedron-method Temperatures: 0.0 300.0 Cutoff frequency: 0.01 Frequency conversion factor to THz: 15.63330 ----------- None of ph-ph interaction calculation was performed. ----------- Summary of calculation was written in "phono3py.yaml". -------------------------[time 2026-01-08 02:55:09]------------------------- _ ___ _ __ __| | / _ \ '_ \ / _` | | __/ | | | (_| | \___|_| |_|\__,_| ---------------------------- ------ calculate LTC ------- ---------------------------- _ _____ _ __ | |__ ___ _ __ ___|___ / _ __ _ _ | '_ \| '_ \ / _ \| '_ \ / _ \ |_ \| '_ \| | | | | |_) | | | | (_) | | | | (_) |__) | |_) | |_| | | .__/|_| |_|\___/|_| |_|\___/____/| .__/ \__, | |_| |_| |___/ 3.23.0 -------------------------[time 2026-01-08 02:55:09]------------------------- 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 3 1] Primitive matrix: [1. 0. 0.] [0. 1. 0.] [0. 0. 1.] Spacegroup: Pnma (62) ------------------------------ primitive cell ------------------------------ Lattice vectors: a 11.803133139999998 0.000000000000000 0.000000000000000 b 0.000000000000000 4.485143689999999 0.000000000000000 c 0.000000000000000 0.000000000000000 14.580668520000000 Atomic positions (fractional): 1 Cu 0.25954867077275 0.75000000000000 0.28250439267913 63.546 2 Cu 0.24045132922725 0.25000000000000 0.78250439267913 63.546 3 Cu 0.75954867077275 0.75000000000000 0.21749560732087 63.546 4 Cu 0.74045132922725 0.25000000000000 0.71749560732087 63.546 5 Te 0.26008506264534 0.25000000000000 0.18020389879882 127.600 6 Te 0.73991493735466 0.75000000000000 0.81979610120118 127.600 7 Te 0.76008506264534 0.25000000000000 0.31979610120118 127.600 8 Te 0.23991493735466 0.75000000000000 0.68020389879882 127.600 9 Te 0.40877806274860 0.25000000000000 0.89982730090625 127.600 10 Te 0.09122193725140 0.75000000000000 0.39982730090625 127.600 11 Te 0.90877806274860 0.25000000000000 0.60017269909375 127.600 12 Te 0.59122193725140 0.75000000000000 0.10017269909375 127.600 13 Te 0.44479416542671 0.75000000000000 0.38416278655134 127.600 14 Te 0.55520583457329 0.25000000000000 0.61583721344866 127.600 15 Te 0.94479416542671 0.75000000000000 0.11583721344866 127.600 16 Te 0.05520583457329 0.25000000000000 0.88416278655134 127.600 17 Ba 0.27618638761254 0.25000000000000 0.50318200980564 137.327 18 Ba 0.72381361238746 0.75000000000000 0.49681799019436 137.327 19 Ba 0.77618638761254 0.25000000000000 0.99681799019436 137.327 20 Ba 0.22381361238746 0.75000000000000 0.00318200980564 137.327 21 La 0.01533692952321 0.25000000000000 0.26037367153407 138.905 22 La 0.98466307047679 0.75000000000000 0.73962632846593 138.905 23 La 0.51533692952321 0.25000000000000 0.23962632846593 138.905 24 La 0.48466307047678 0.75000000000000 0.76037367153407 138.905 -------------------------------- supercell --------------------------------- Lattice vectors: a 23.606266279999996 0.000000000000000 0.000000000000000 b 0.000000000000000 13.455431069999998 0.000000000000000 c 0.000000000000000 0.000000000000000 14.580668520000000 Atomic positions (fractional): 1 Cu 0.12977433538637 0.25000000000000 0.28250439267913 63.546 > 1 2 Cu 0.62977433538637 0.25000000000000 0.28250439267913 63.546 > 1 3 Cu 0.12977433538637 0.58333333333333 0.28250439267913 63.546 > 1 4 Cu 0.62977433538637 0.58333333333333 0.28250439267913 63.546 > 1 5 Cu 0.12977433538637 0.91666666666667 0.28250439267913 63.546 > 1 6 Cu 0.62977433538637 0.91666666666667 0.28250439267913 63.546 > 1 7 Cu 0.12022566461363 0.08333333333333 0.78250439267913 63.546 > 7 8 Cu 0.62022566461363 0.08333333333333 0.78250439267913 63.546 > 7 9 Cu 0.12022566461363 0.41666666666667 0.78250439267913 63.546 > 7 10 Cu 0.62022566461363 0.41666666666667 0.78250439267913 63.546 > 7 11 Cu 0.12022566461363 0.75000000000000 0.78250439267913 63.546 > 7 12 Cu 0.62022566461363 0.75000000000000 0.78250439267913 63.546 > 7 13 Cu 0.37977433538637 0.25000000000000 0.21749560732087 63.546 > 13 14 Cu 0.87977433538637 0.25000000000000 0.21749560732087 63.546 > 13 15 Cu 0.37977433538637 0.58333333333333 0.21749560732087 63.546 > 13 16 Cu 0.87977433538637 0.58333333333333 0.21749560732087 63.546 > 13 17 Cu 0.37977433538637 0.91666666666667 0.21749560732087 63.546 > 13 18 Cu 0.87977433538637 0.91666666666667 0.21749560732087 63.546 > 13 19 Cu 0.37022566461363 0.08333333333333 0.71749560732087 63.546 > 19 20 Cu 0.87022566461363 0.08333333333333 0.71749560732087 63.546 > 19 21 Cu 0.37022566461363 0.41666666666667 0.71749560732087 63.546 > 19 22 Cu 0.87022566461363 0.41666666666667 0.71749560732087 63.546 > 19 23 Cu 0.37022566461363 0.75000000000000 0.71749560732087 63.546 > 19 24 Cu 0.87022566461363 0.75000000000000 0.71749560732087 63.546 > 19 25 Te 0.13004253132267 0.08333333333333 0.18020389879882 127.600 > 25 26 Te 0.63004253132267 0.08333333333333 0.18020389879882 127.600 > 25 27 Te 0.13004253132267 0.41666666666667 0.18020389879882 127.600 > 25 28 Te 0.63004253132267 0.41666666666667 0.18020389879882 127.600 > 25 29 Te 0.13004253132267 0.75000000000000 0.18020389879882 127.600 > 25 30 Te 0.63004253132267 0.75000000000000 0.18020389879882 127.600 > 25 31 Te 0.36995746867733 0.25000000000000 0.81979610120118 127.600 > 31 32 Te 0.86995746867733 0.25000000000000 0.81979610120118 127.600 > 31 33 Te 0.36995746867733 0.58333333333333 0.81979610120118 127.600 > 31 34 Te 0.86995746867733 0.58333333333333 0.81979610120118 127.600 > 31 35 Te 0.36995746867733 0.91666666666667 0.81979610120118 127.600 > 31 36 Te 0.86995746867733 0.91666666666667 0.81979610120118 127.600 > 31 37 Te 0.38004253132267 0.08333333333333 0.31979610120118 127.600 > 37 38 Te 0.88004253132267 0.08333333333333 0.31979610120118 127.600 > 37 39 Te 0.38004253132267 0.41666666666667 0.31979610120118 127.600 > 37 40 Te 0.88004253132267 0.41666666666667 0.31979610120118 127.600 > 37 41 Te 0.38004253132267 0.75000000000000 0.31979610120118 127.600 > 37 42 Te 0.88004253132267 0.75000000000000 0.31979610120118 127.600 > 37 43 Te 0.11995746867733 0.25000000000000 0.68020389879882 127.600 > 43 44 Te 0.61995746867733 0.25000000000000 0.68020389879882 127.600 > 43 45 Te 0.11995746867733 0.58333333333333 0.68020389879882 127.600 > 43 46 Te 0.61995746867733 0.58333333333333 0.68020389879882 127.600 > 43 47 Te 0.11995746867733 0.91666666666667 0.68020389879882 127.600 > 43 48 Te 0.61995746867733 0.91666666666667 0.68020389879882 127.600 > 43 49 Te 0.20438903137430 0.08333333333333 0.89982730090625 127.600 > 49 50 Te 0.70438903137430 0.08333333333333 0.89982730090625 127.600 > 49 51 Te 0.20438903137430 0.41666666666667 0.89982730090625 127.600 > 49 52 Te 0.70438903137430 0.41666666666667 0.89982730090625 127.600 > 49 53 Te 0.20438903137430 0.75000000000000 0.89982730090625 127.600 > 49 54 Te 0.70438903137430 0.75000000000000 0.89982730090625 127.600 > 49 55 Te 0.04561096862570 0.25000000000000 0.39982730090625 127.600 > 55 56 Te 0.54561096862570 0.25000000000000 0.39982730090625 127.600 > 55 57 Te 0.04561096862570 0.58333333333333 0.39982730090625 127.600 > 55 58 Te 0.54561096862570 0.58333333333333 0.39982730090625 127.600 > 55 59 Te 0.04561096862570 0.91666666666667 0.39982730090625 127.600 > 55 60 Te 0.54561096862570 0.91666666666667 0.39982730090625 127.600 > 55 61 Te 0.45438903137430 0.08333333333333 0.60017269909375 127.600 > 61 62 Te 0.95438903137430 0.08333333333333 0.60017269909375 127.600 > 61 63 Te 0.45438903137430 0.41666666666667 0.60017269909375 127.600 > 61 64 Te 0.95438903137430 0.41666666666667 0.60017269909375 127.600 > 61 65 Te 0.45438903137430 0.75000000000000 0.60017269909375 127.600 > 61 66 Te 0.95438903137430 0.75000000000000 0.60017269909375 127.600 > 61 67 Te 0.29561096862570 0.25000000000000 0.10017269909375 127.600 > 67 68 Te 0.79561096862570 0.25000000000000 0.10017269909375 127.600 > 67 69 Te 0.29561096862570 0.58333333333333 0.10017269909375 127.600 > 67 70 Te 0.79561096862570 0.58333333333333 0.10017269909375 127.600 > 67 71 Te 0.29561096862570 0.91666666666667 0.10017269909375 127.600 > 67 72 Te 0.79561096862570 0.91666666666667 0.10017269909375 127.600 > 67 73 Te 0.22239708271336 0.25000000000000 0.38416278655134 127.600 > 73 74 Te 0.72239708271336 0.25000000000000 0.38416278655134 127.600 > 73 75 Te 0.22239708271336 0.58333333333333 0.38416278655134 127.600 > 73 76 Te 0.72239708271336 0.58333333333333 0.38416278655134 127.600 > 73 77 Te 0.22239708271336 0.91666666666667 0.38416278655134 127.600 > 73 78 Te 0.72239708271336 0.91666666666667 0.38416278655134 127.600 > 73 79 Te 0.27760291728664 0.08333333333333 0.61583721344866 127.600 > 79 80 Te 0.77760291728664 0.08333333333333 0.61583721344866 127.600 > 79 81 Te 0.27760291728664 0.41666666666667 0.61583721344866 127.600 > 79 82 Te 0.77760291728664 0.41666666666667 0.61583721344866 127.600 > 79 83 Te 0.27760291728664 0.75000000000000 0.61583721344866 127.600 > 79 84 Te 0.77760291728664 0.75000000000000 0.61583721344866 127.600 > 79 85 Te 0.47239708271336 0.25000000000000 0.11583721344866 127.600 > 85 86 Te 0.97239708271336 0.25000000000000 0.11583721344866 127.600 > 85 87 Te 0.47239708271336 0.58333333333333 0.11583721344866 127.600 > 85 88 Te 0.97239708271336 0.58333333333333 0.11583721344866 127.600 > 85 89 Te 0.47239708271336 0.91666666666667 0.11583721344866 127.600 > 85 90 Te 0.97239708271336 0.91666666666667 0.11583721344866 127.600 > 85 91 Te 0.02760291728664 0.08333333333333 0.88416278655134 127.600 > 91 92 Te 0.52760291728664 0.08333333333333 0.88416278655134 127.600 > 91 93 Te 0.02760291728664 0.41666666666667 0.88416278655134 127.600 > 91 94 Te 0.52760291728664 0.41666666666667 0.88416278655134 127.600 > 91 95 Te 0.02760291728664 0.75000000000000 0.88416278655134 127.600 > 91 96 Te 0.52760291728664 0.75000000000000 0.88416278655134 127.600 > 91 97 Ba 0.13809319380627 0.08333333333333 0.50318200980564 137.327 > 97 98 Ba 0.63809319380627 0.08333333333333 0.50318200980564 137.327 > 97 99 Ba 0.13809319380627 0.41666666666667 0.50318200980564 137.327 > 97 100 Ba 0.63809319380627 0.41666666666667 0.50318200980564 137.327 > 97 101 Ba 0.13809319380627 0.75000000000000 0.50318200980564 137.327 > 97 102 Ba 0.63809319380627 0.75000000000000 0.50318200980564 137.327 > 97 103 Ba 0.36190680619373 0.25000000000000 0.49681799019436 137.327 > 103 104 Ba 0.86190680619373 0.25000000000000 0.49681799019436 137.327 > 103 105 Ba 0.36190680619373 0.58333333333333 0.49681799019436 137.327 > 103 106 Ba 0.86190680619373 0.58333333333333 0.49681799019436 137.327 > 103 107 Ba 0.36190680619373 0.91666666666667 0.49681799019436 137.327 > 103 108 Ba 0.86190680619373 0.91666666666667 0.49681799019436 137.327 > 103 109 Ba 0.38809319380627 0.08333333333333 0.99681799019436 137.327 > 109 110 Ba 0.88809319380627 0.08333333333333 0.99681799019436 137.327 > 109 111 Ba 0.38809319380627 0.41666666666667 0.99681799019436 137.327 > 109 112 Ba 0.88809319380627 0.41666666666667 0.99681799019436 137.327 > 109 113 Ba 0.38809319380627 0.75000000000000 0.99681799019436 137.327 > 109 114 Ba 0.88809319380627 0.75000000000000 0.99681799019436 137.327 > 109 115 Ba 0.11190680619373 0.25000000000000 0.00318200980564 137.327 > 115 116 Ba 0.61190680619373 0.25000000000000 0.00318200980564 137.327 > 115 117 Ba 0.11190680619373 0.58333333333333 0.00318200980564 137.327 > 115 118 Ba 0.61190680619373 0.58333333333333 0.00318200980564 137.327 > 115 119 Ba 0.11190680619373 0.91666666666667 0.00318200980564 137.327 > 115 120 Ba 0.61190680619373 0.91666666666667 0.00318200980564 137.327 > 115 121 La 0.00766846476161 0.08333333333333 0.26037367153407 138.905 > 121 122 La 0.50766846476161 0.08333333333333 0.26037367153407 138.905 > 121 123 La 0.00766846476161 0.41666666666667 0.26037367153407 138.905 > 121 124 La 0.50766846476161 0.41666666666667 0.26037367153407 138.905 > 121 125 La 0.00766846476161 0.75000000000000 0.26037367153407 138.905 > 121 126 La 0.50766846476161 0.75000000000000 0.26037367153407 138.905 > 121 127 La 0.49233153523839 0.25000000000000 0.73962632846593 138.905 > 127 128 La 0.99233153523839 0.25000000000000 0.73962632846593 138.905 > 127 129 La 0.49233153523839 0.58333333333333 0.73962632846593 138.905 > 127 130 La 0.99233153523839 0.58333333333333 0.73962632846593 138.905 > 127 131 La 0.49233153523839 0.91666666666667 0.73962632846593 138.905 > 127 132 La 0.99233153523839 0.91666666666667 0.73962632846593 138.905 > 127 133 La 0.25766846476161 0.08333333333333 0.23962632846593 138.905 > 133 134 La 0.75766846476161 0.08333333333333 0.23962632846593 138.905 > 133 135 La 0.25766846476161 0.41666666666667 0.23962632846593 138.905 > 133 136 La 0.75766846476161 0.41666666666667 0.23962632846593 138.905 > 133 137 La 0.25766846476161 0.75000000000000 0.23962632846593 138.905 > 133 138 La 0.75766846476161 0.75000000000000 0.23962632846593 138.905 > 133 139 La 0.24233153523839 0.25000000000000 0.76037367153407 138.905 > 139 140 La 0.74233153523839 0.25000000000000 0.76037367153407 138.905 > 139 141 La 0.24233153523839 0.58333333333333 0.76037367153407 138.905 > 139 142 La 0.74233153523839 0.58333333333333 0.76037367153407 138.905 > 139 143 La 0.24233153523839 0.91666666666667 0.76037367153407 138.905 > 139 144 La 0.74233153523839 0.91666666666667 0.76037367153407 138.905 > 139 ---------------------------------------------------------------------------- NAC parameters were read from "phono3py.yaml". --------------------------- Dielectric constant ---------------------------- 9.9764315 0.0000000 0.0000000 0.0000000 10.9861610 0.0000000 0.0000000 0.0000000 8.8476047 -------------------------- Born effective charges -------------------------- 1 Cu 0.4505473 0.0000000 0.0334352 0.0000000 0.9062492 0.0000000 0.0306022 0.0000000 0.3862915 2 Cu 0.4505473 0.0000000 -0.0334352 0.0000000 0.9062492 0.0000000 -0.0306022 0.0000000 0.3862915 3 Cu 0.4505473 0.0000000 -0.0334352 0.0000000 0.9062492 0.0000000 -0.0306022 0.0000000 0.3862915 4 Cu 0.4505473 0.0000000 0.0334352 0.0000000 0.9062492 0.0000000 0.0306022 0.0000000 0.3862915 5 Te -3.4836007 0.0000000 -0.0058864 0.0000000 -2.2976743 0.0000000 -0.0733674 0.0000000 -1.9597399 6 Te -3.4836007 0.0000000 -0.0058864 0.0000000 -2.2976743 0.0000000 -0.0733674 0.0000000 -1.9597399 7 Te -3.4836007 0.0000000 0.0058864 0.0000000 -2.2976743 0.0000000 0.0733674 0.0000000 -1.9597399 8 Te -3.4836007 0.0000000 0.0058864 0.0000000 -2.2976743 0.0000000 0.0733674 0.0000000 -1.9597399 9 Te -2.1223387 0.0000000 0.7106573 0.0000000 -3.2290535 0.0000000 0.4909302 0.0000000 -2.1647567 10 Te -2.1223387 0.0000000 -0.7106573 0.0000000 -3.2290535 0.0000000 -0.4909302 0.0000000 -2.1647567 11 Te -2.1223387 0.0000000 -0.7106573 0.0000000 -3.2290535 0.0000000 -0.4909302 0.0000000 -2.1647567 12 Te -2.1223387 0.0000000 0.7106573 0.0000000 -3.2290535 0.0000000 0.4909302 0.0000000 -2.1647567 13 Te -2.3718031 0.0000000 0.4632422 0.0000000 -3.2186215 0.0000000 0.1601457 0.0000000 -2.3980187 14 Te -2.3718031 0.0000000 0.4632422 0.0000000 -3.2186215 0.0000000 0.1601457 0.0000000 -2.3980187 15 Te -2.3718031 0.0000000 -0.4632422 0.0000000 -3.2186215 0.0000000 -0.1601457 0.0000000 -2.3980187 16 Te -2.3718031 0.0000000 -0.4632422 0.0000000 -3.2186215 0.0000000 -0.1601457 0.0000000 -2.3980187 17 Ba 2.5522666 0.0000000 0.0162291 0.0000000 2.9645415 0.0000000 0.1285029 0.0000000 3.6148602 18 Ba 2.5522666 0.0000000 0.0162291 0.0000000 2.9645415 0.0000000 0.1285029 0.0000000 3.6148602 19 Ba 2.5522666 0.0000000 -0.0162291 0.0000000 2.9645415 0.0000000 -0.1285029 0.0000000 3.6148602 20 Ba 2.5522666 0.0000000 -0.0162291 0.0000000 2.9645415 0.0000000 -0.1285029 0.0000000 3.6148602 21 La 4.9749286 0.0000000 0.8543243 0.0000000 4.8745586 0.0000000 0.4452889 0.0000000 2.5213637 22 La 4.9749286 0.0000000 0.8543243 0.0000000 4.8745586 0.0000000 0.4452889 0.0000000 2.5213637 23 La 4.9749286 0.0000000 -0.8543243 0.0000000 4.8745586 0.0000000 -0.4452889 0.0000000 2.5213637 24 La 4.9749286 0.0000000 -0.8543243 0.0000000 4.8745586 0.0000000 -0.4452889 0.0000000 2.5213637 ---------------------------------------------------------------------------- fc3 was read from "fc3.hdf5". fc2 was read from "fc2.hdf5". ----------------------------- Force constants ------------------------------ Max drift of fc3: 0.00000000 (yxy) 0.00000000 (yxy) 0.00000000 (yyx) Max drift of fc2: 0.00000000 (zz) 0.00000000 (zz) --------------------------- Calculation settings --------------------------- Non-analytical term correction (NAC): True NAC unit conversion factor: 14.39965 BZ integration: Tetrahedron-method Temperature: 0.0 10.0 20.0 30.0 40.0 ... 1000.0 Cutoff frequency: 0.01 Frequency conversion factor to THz: 15.63330 Length for sampling mesh generation: 50.00 Generating grid system ... [ 4 11 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: 0.45, Number of G-points: 287, Lambda: 0.15 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: 2.11e-04 2.11e-04 2.11e-04 2.11e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 6.24e-05 6.24e-05 6.24e-05 6.24e-05 4.65e-08 4.65e-08 4.65e-08 4.65e-08 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 0.569 ( 0.000 0.000 0.000) 0.000 0.667 ( 0.000 0.000 0.000) 0.000 0.891 ( 0.000 0.000 0.000) 0.000 1.028 ( 0.000 0.000 0.000) 0.000 1.049 ( 0.000 0.000 0.000) 0.000 1.223 ( 0.000 0.000 0.000) 0.000 1.303 ( 0.000 0.000 0.000) 0.000 1.315 ( 0.000 0.000 0.000) 0.000 1.338 ( 0.000 0.000 0.000) 0.000 1.393 ( 0.000 0.000 0.000) 0.000 1.429 ( 0.000 0.000 0.000) 0.000 1.451 ( 0.000 0.000 0.000) 0.000 1.494 ( 0.000 0.000 0.000) 0.000 1.536 ( 0.000 0.000 0.000) 0.000 1.573 ( 0.000 0.000 0.000) 0.000 1.621 ( 0.000 0.000 0.000) 0.000 1.760 ( 0.000 0.000 0.000) 0.000 1.772 ( 0.000 0.000 0.000) 0.000 1.845 ( 0.000 0.000 0.000) 0.000 2.041 ( 0.000 0.000 0.000) 0.000 2.042 ( 0.000 0.000 0.000) 0.000 2.052 ( 0.000 0.000 0.000) 0.000 2.105 ( 0.000 0.000 0.000) 0.000 2.186 ( 0.000 0.000 0.000) 0.000 2.386 ( 0.000 0.000 0.000) 0.000 2.397 ( 0.000 0.000 0.000) 0.000 2.514 ( 0.000 0.000 0.000) 0.000 2.585 ( 0.000 0.000 0.000) 0.000 2.586 ( 0.000 0.000 0.000) 0.000 2.627 ( 0.000 0.000 0.000) 0.000 2.811 ( 0.000 0.000 0.000) 0.000 2.964 ( 0.000 0.000 0.000) 0.000 2.975 ( 0.000 0.000 0.000) 0.000 3.159 ( 0.000 0.000 0.000) 0.000 3.184 ( 0.000 0.000 0.000) 0.000 3.188 ( 0.000 0.000 0.000) 0.000 3.363 ( 0.000 0.000 0.000) 0.000 3.363 ( 0.000 0.000 0.000) 0.000 3.375 ( 0.000 0.000 0.000) 0.000 3.409 ( 0.000 0.000 0.000) 0.000 3.420 ( 0.000 0.000 0.000) 0.000 3.432 ( 0.000 0.000 0.000) 0.000 3.443 ( 0.000 0.000 0.000) 0.000 3.447 ( 0.000 0.000 0.000) 0.000 3.515 ( 0.000 0.000 0.000) 0.000 3.531 ( 0.000 0.000 0.000) 0.000 3.556 ( 0.000 0.000 0.000) 0.000 3.571 ( 0.000 0.000 0.000) 0.000 3.576 ( 0.000 0.000 0.000) 0.000 3.624 ( 0.000 0.000 0.000) 0.000 3.626 ( 0.000 0.000 0.000) 0.000 3.693 ( 0.000 0.000 0.000) 0.000 3.812 ( 0.000 0.000 0.000) 0.000 3.825 ( 0.000 0.000 0.000) 0.000 3.937 ( 0.000 0.000 0.000) 0.000 4.032 ( 0.000 0.000 0.000) 0.000 4.066 ( 0.000 0.000 0.000) 0.000 4.111 ( 0.000 0.000 0.000) 0.000 4.116 ( 0.000 0.000 0.000) 0.000 4.139 ( 0.000 0.000 0.000) 0.000 4.243 ( 0.000 0.000 0.000) 0.000 4.258 ( 0.000 0.000 0.000) 0.000 4.416 ( 0.000 0.000 0.000) 0.000 4.503 ( 0.000 0.000 0.000) 0.000 4.511 ( 0.000 0.000 0.000) 0.000 4.526 ( 0.000 0.000 0.000) 0.000 4.585 ( 0.000 0.000 0.000) 0.000 4.588 ( 0.000 0.000 0.000) 0.000 4.795 ( 0.000 0.000 0.000) 0.000 ======================= Grid point 1 (2/36) ======================= q-point: ( 0.25 0.00 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 2.11e-04 2.11e-04 2.11e-04 2.11e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 6.24e-05 6.24e-05 6.24e-05 6.24e-05 4.65e-08 4.65e-08 4.65e-08 4.65e-08 Number of triplets: 24 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.288 ( 13.095 0.000 0.000) 13.095 0.389 ( 17.945 0.000 0.000) 17.945 0.534 ( 10.892 0.000 0.000) 10.892 0.739 ( 11.889 0.000 0.000) 11.889 0.849 ( 5.925 0.000 0.000) 5.925 0.983 ( 14.654 0.000 0.000) 14.654 1.031 ( -3.604 0.000 0.000) 3.604 1.052 ( -12.146 0.000 0.000) 12.146 1.075 ( 4.285 0.000 0.000) 4.285 1.156 ( -8.189 0.000 0.000) 8.189 1.336 ( -5.670 0.000 0.000) 5.670 1.352 ( 1.176 0.000 0.000) 1.176 1.376 ( 0.651 0.000 0.000) 0.651 1.404 ( 1.725 0.000 0.000) 1.725 1.420 ( -4.620 0.000 0.000) 4.620 1.538 ( -2.944 0.000 0.000) 2.944 1.546 ( 1.801 0.000 0.000) 1.801 1.571 ( -0.174 0.000 0.000) 0.174 1.682 ( 11.704 0.000 0.000) 11.704 1.900 ( -5.503 0.000 0.000) 5.503 1.901 ( 13.574 0.000 0.000) 13.574 1.930 ( 8.205 0.000 0.000) 8.205 2.008 ( 10.007 0.000 0.000) 10.007 2.095 ( 4.649 0.000 0.000) 4.649 2.134 ( 2.949 0.000 0.000) 2.949 2.184 ( 4.460 0.000 0.000) 4.460 2.234 ( 4.243 0.000 0.000) 4.243 2.334 ( -4.541 0.000 0.000) 4.541 2.344 ( -4.643 0.000 0.000) 4.643 2.461 ( -4.540 0.000 0.000) 4.540 2.531 ( -5.210 0.000 0.000) 5.210 2.565 ( -1.647 0.000 0.000) 1.647 2.679 ( -3.227 0.000 0.000) 3.227 2.833 ( 1.597 0.000 0.000) 1.597 2.968 ( -20.914 0.000 0.000) 20.914 2.995 ( 2.765 0.000 0.000) 2.765 3.016 ( 3.289 0.000 0.000) 3.289 3.129 ( -2.525 0.000 0.000) 2.525 3.161 ( -2.444 0.000 0.000) 2.444 3.247 ( -14.684 0.000 0.000) 14.684 3.382 ( 1.535 0.000 0.000) 1.535 3.386 ( 0.795 0.000 0.000) 0.795 3.395 ( 0.597 0.000 0.000) 0.597 3.407 ( -0.215 0.000 0.000) 0.215 3.423 ( -0.660 0.000 0.000) 0.660 3.442 ( -0.592 0.000 0.000) 0.592 3.458 ( 0.361 0.000 0.000) 0.361 3.513 ( -1.747 0.000 0.000) 1.747 3.533 ( 1.516 0.000 0.000) 1.516 3.540 ( -2.952 0.000 0.000) 2.952 3.552 ( -0.133 0.000 0.000) 0.133 3.568 ( -0.220 0.000 0.000) 0.220 3.574 ( -0.099 0.000 0.000) 0.099 3.611 ( -1.156 0.000 0.000) 1.156 3.612 ( -1.820 0.000 0.000) 1.820 3.801 ( -7.789 0.000 0.000) 7.789 3.869 ( 2.891 0.000 0.000) 2.891 3.976 ( -2.393 0.000 0.000) 2.393 4.039 ( -0.703 0.000 0.000) 0.703 4.045 ( -1.373 0.000 0.000) 1.373 4.068 ( 0.577 0.000 0.000) 0.577 4.106 ( -0.987 0.000 0.000) 0.987 4.160 ( 1.715 0.000 0.000) 1.715 4.232 ( -1.302 0.000 0.000) 1.302 4.433 ( 0.499 0.000 0.000) 0.499 4.484 ( 2.651 0.000 0.000) 2.651 4.518 ( 8.458 0.000 0.000) 8.458 4.593 ( 3.374 0.000 0.000) 3.374 4.650 ( 6.901 0.000 0.000) 6.901 4.752 ( 9.851 0.000 0.000) 9.851 4.779 ( 0.510 0.000 0.000) 0.510 5.158 ( -5.515 0.000 0.000) 5.515 ======================= Grid point 2 (3/36) ======================= q-point: (-0.50 0.00 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 2.11e-04 2.11e-04 2.11e-04 2.11e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 6.24e-05 6.24e-05 6.24e-05 6.24e-05 4.65e-08 4.65e-08 4.65e-08 4.65e-08 Number of triplets: 24 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.536 ( -9.226 0.000 0.000) 9.226 0.536 ( 9.226 0.000 0.000) 9.226 0.751 ( -15.976 0.000 0.000) 15.976 0.751 ( 15.976 0.000 0.000) 15.976 0.836 ( -9.821 0.000 0.000) 9.821 0.836 ( 9.821 0.000 0.000) 9.821 1.098 ( -2.374 0.000 0.000) 2.374 1.098 ( 2.374 0.000 0.000) 2.374 1.195 ( -6.602 0.000 0.000) 6.602 1.195 ( 6.602 0.000 0.000) 6.602 1.222 ( -12.544 0.000 0.000) 12.544 1.222 ( 12.544 0.000 0.000) 12.544 1.377 ( -0.865 0.000 0.000) 0.865 1.377 ( 0.865 0.000 0.000) 0.865 1.484 ( -3.790 0.000 0.000) 3.790 1.484 ( 3.790 0.000 0.000) 3.790 1.566 ( -0.388 0.000 0.000) 0.388 1.566 ( 0.388 0.000 0.000) 0.388 1.821 ( -2.605 0.000 0.000) 2.605 1.821 ( 2.605 0.000 0.000) 2.605 2.163 ( -0.402 0.000 0.000) 0.402 2.163 ( 0.402 0.000 0.000) 0.402 2.211 ( -0.715 0.000 0.000) 0.715 2.211 ( 0.715 0.000 0.000) 0.715 2.215 ( -6.137 0.000 0.000) 6.137 2.215 ( 6.137 0.000 0.000) 6.137 2.329 ( -12.524 0.000 0.000) 12.524 2.329 ( 12.524 0.000 0.000) 12.524 2.346 ( -5.857 0.000 0.000) 5.857 2.346 ( 5.857 0.000 0.000) 5.857 2.348 ( -25.929 0.000 0.000) 25.929 2.348 ( 25.929 0.000 0.000) 25.929 2.623 ( -0.057 0.000 0.000) 0.057 2.623 ( 0.057 0.000 0.000) 0.057 2.926 ( -9.855 0.000 0.000) 9.855 2.926 ( 9.855 0.000 0.000) 9.855 3.064 ( -3.403 0.000 0.000) 3.403 3.064 ( 3.403 0.000 0.000) 3.403 3.094 ( -3.695 0.000 0.000) 3.695 3.094 ( 3.695 0.000 0.000) 3.695 3.399 ( -0.524 0.000 0.000) 0.524 3.399 ( 0.524 0.000 0.000) 0.524 3.415 ( -0.412 0.000 0.000) 0.412 3.415 ( 0.412 0.000 0.000) 0.412 3.419 ( -1.560 0.000 0.000) 1.560 3.419 ( 1.560 0.000 0.000) 1.560 3.470 ( -1.658 0.000 0.000) 1.658 3.470 ( 1.658 0.000 0.000) 1.658 3.550 ( -0.411 0.000 0.000) 0.411 3.550 ( 0.411 0.000 0.000) 0.411 3.562 ( -0.607 0.000 0.000) 0.607 3.562 ( 0.607 0.000 0.000) 0.607 3.581 ( -1.240 0.000 0.000) 1.240 3.581 ( 1.240 0.000 0.000) 1.240 3.642 ( -5.544 0.000 0.000) 5.544 3.642 ( 5.544 0.000 0.000) 5.544 3.931 ( -2.385 0.000 0.000) 2.385 3.931 ( 2.385 0.000 0.000) 2.385 4.032 ( -0.050 0.000 0.000) 0.050 4.032 ( 0.050 0.000 0.000) 0.050 4.086 ( -0.976 0.000 0.000) 0.976 4.086 ( 0.976 0.000 0.000) 0.976 4.200 ( -1.775 0.000 0.000) 1.775 4.200 ( 1.775 0.000 0.000) 1.775 4.458 ( -1.653 0.000 0.000) 1.653 4.458 ( 1.653 0.000 0.000) 1.653 4.637 ( -0.116 0.000 0.000) 0.116 4.637 ( 0.116 0.000 0.000) 0.116 4.753 ( -1.572 0.000 0.000) 1.572 4.753 ( 1.572 0.000 0.000) 1.572 4.993 ( -9.822 0.000 0.000) 9.822 4.993 ( 9.822 0.000 0.000) 9.822 ======================= Grid point 5 (4/36) ======================= q-point: ( 0.00 0.09 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 2.11e-04 2.11e-04 2.11e-04 2.11e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 6.24e-05 6.24e-05 6.24e-05 6.24e-05 4.65e-08 4.65e-08 4.65e-08 4.65e-08 Number of triplets: 36 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.345 ( 0.000 16.068 0.000) 16.068 0.444 ( 0.000 22.015 0.000) 22.015 0.642 ( 0.000 28.608 0.000) 28.608 0.695 ( 0.000 8.919 0.000) 8.919 0.773 ( 0.000 13.634 0.000) 13.634 0.934 ( 0.000 4.356 0.000) 4.356 1.022 ( 0.000 -0.054 0.000) 0.054 1.138 ( 0.000 6.192 0.000) 6.192 1.161 ( 0.000 -5.135 0.000) 5.135 1.198 ( 0.000 -11.134 0.000) 11.134 1.248 ( 0.000 -6.527 0.000) 6.527 1.264 ( 0.000 0.058 0.000) 0.058 1.384 ( 0.000 5.901 0.000) 5.901 1.472 ( 0.000 9.346 0.000) 9.346 1.485 ( 0.000 -1.715 0.000) 1.715 1.549 ( 0.000 5.863 0.000) 5.863 1.630 ( 0.000 1.457 0.000) 1.457 1.641 ( 0.000 2.187 0.000) 2.187 1.718 ( 0.000 10.740 0.000) 10.740 1.779 ( 0.000 0.862 0.000) 0.862 1.781 ( 0.000 1.485 0.000) 1.485 1.930 ( 0.000 0.052 0.000) 0.052 2.017 ( 0.000 5.676 0.000) 5.676 2.127 ( 0.000 8.122 0.000) 8.122 2.160 ( 0.000 5.751 0.000) 5.751 2.192 ( 0.000 11.455 0.000) 11.455 2.205 ( 0.000 2.234 0.000) 2.234 2.327 ( 0.000 -1.187 0.000) 1.187 2.474 ( 0.000 -3.898 0.000) 3.898 2.506 ( 0.000 -1.113 0.000) 1.113 2.545 ( 0.000 0.019 0.000) 0.019 2.625 ( 0.000 4.095 0.000) 4.095 2.691 ( 0.000 -9.289 0.000) 9.289 2.694 ( 0.000 9.016 0.000) 9.016 3.049 ( 0.000 5.451 0.000) 5.451 3.051 ( 0.000 -6.968 0.000) 6.968 3.059 ( 0.000 5.529 0.000) 5.529 3.200 ( 0.000 3.068 0.000) 3.068 3.243 ( 0.000 -0.366 0.000) 0.366 3.312 ( 0.000 -3.855 0.000) 3.855 3.366 ( 0.000 -2.203 0.000) 2.203 3.381 ( 0.000 2.059 0.000) 2.059 3.403 ( 0.000 -3.743 0.000) 3.743 3.417 ( 0.000 0.616 0.000) 0.616 3.504 ( 0.000 7.454 0.000) 7.454 3.512 ( 0.000 6.305 0.000) 6.305 3.535 ( 0.000 1.117 0.000) 1.117 3.567 ( 0.000 2.603 0.000) 2.603 3.583 ( 0.000 8.383 0.000) 8.383 3.584 ( 0.000 3.045 0.000) 3.045 3.598 ( 0.000 3.700 0.000) 3.700 3.604 ( 0.000 2.492 0.000) 2.492 3.647 ( 0.000 2.441 0.000) 2.441 3.703 ( 0.000 1.038 0.000) 1.038 3.788 ( 0.000 -2.508 0.000) 2.508 3.815 ( 0.000 -0.980 0.000) 0.980 3.884 ( 0.000 -4.211 0.000) 4.211 4.029 ( 0.000 -0.187 0.000) 0.187 4.057 ( 0.000 -0.695 0.000) 0.695 4.099 ( 0.000 -1.560 0.000) 1.560 4.109 ( 0.000 -0.206 0.000) 0.206 4.110 ( 0.000 -2.679 0.000) 2.679 4.202 ( 0.000 -4.873 0.000) 4.873 4.254 ( 0.000 0.655 0.000) 0.655 4.399 ( 0.000 -1.574 0.000) 1.574 4.462 ( 0.000 -5.151 0.000) 5.151 4.500 ( 0.000 -0.558 0.000) 0.558 4.519 ( 0.000 -0.628 0.000) 0.628 4.529 ( 0.000 -4.863 0.000) 4.863 4.544 ( 0.000 -3.468 0.000) 3.468 4.716 ( 0.000 0.353 0.000) 0.353 4.726 ( 0.000 -6.289 0.000) 6.289 ======================= Grid point 6 (5/36) ======================= q-point: ( 0.25 0.09 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 2.11e-04 2.11e-04 2.11e-04 2.11e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 6.24e-05 6.24e-05 6.24e-05 6.24e-05 4.65e-08 4.65e-08 4.65e-08 4.65e-08 Number of triplets: 44 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.471 ( 5.398 13.437 0.000) 14.481 0.514 ( 5.479 17.465 0.000) 18.304 0.772 ( 2.850 11.392 0.000) 11.743 0.884 ( 2.241 10.733 0.000) 10.964 0.910 ( 8.167 5.908 0.000) 10.080 0.947 ( -10.406 -2.768 0.000) 10.768 0.979 ( 18.220 9.504 0.000) 20.549 1.042 ( -2.236 -3.297 0.000) 3.984 1.079 ( -6.109 -2.047 0.000) 6.442 1.254 ( 10.011 5.851 0.000) 11.596 1.310 ( 1.325 -2.824 0.000) 3.119 1.348 ( 2.900 -1.910 0.000) 3.473 1.415 ( 3.363 9.668 0.000) 10.236 1.432 ( -2.327 4.474 0.000) 5.043 1.544 ( -1.079 6.940 0.000) 7.023 1.560 ( 3.996 1.302 0.000) 4.203 1.587 ( -3.498 5.774 0.000) 6.751 1.700 ( -1.914 10.303 0.000) 10.479 1.729 ( 7.256 2.593 0.000) 7.705 1.881 ( 11.948 -1.347 0.000) 12.024 1.908 ( 11.610 -0.563 0.000) 11.624 1.914 ( -3.989 0.265 0.000) 3.997 1.992 ( 1.993 3.410 0.000) 3.949 2.128 ( 1.733 -2.487 0.000) 3.031 2.180 ( 1.151 4.147 0.000) 4.304 2.238 ( 4.900 9.155 0.000) 10.384 2.261 ( -4.591 -1.202 0.000) 4.746 2.282 ( 2.291 5.524 0.000) 5.980 2.381 ( -5.225 -6.921 0.000) 8.671 2.484 ( -2.794 6.904 0.000) 7.448 2.579 ( -4.398 4.695 0.000) 6.433 2.622 ( 3.902 -1.987 0.000) 4.379 2.683 ( -0.842 8.927 0.000) 8.967 2.739 ( 4.062 -7.125 0.000) 8.201 2.902 ( -16.749 -4.673 0.000) 17.389 3.063 ( 1.403 4.675 0.000) 4.881 3.076 ( 1.355 4.641 0.000) 4.835 3.155 ( -6.038 1.060 0.000) 6.130 3.209 ( -5.339 2.986 0.000) 6.118 3.226 ( -10.825 -1.190 0.000) 10.890 3.311 ( 0.049 -3.381 0.000) 3.382 3.364 ( 0.297 -2.204 0.000) 2.224 3.379 ( -1.621 -3.304 0.000) 3.680 3.402 ( -1.227 0.122 0.000) 1.233 3.507 ( -0.222 5.383 0.000) 5.388 3.516 ( 0.509 4.676 0.000) 4.703 3.534 ( -2.677 1.425 0.000) 3.032 3.545 ( -1.307 2.134 0.000) 2.502 3.562 ( -1.167 4.617 0.000) 4.762 3.578 ( 2.880 3.876 0.000) 4.829 3.584 ( -0.612 7.689 0.000) 7.713 3.593 ( -0.215 2.127 0.000) 2.138 3.601 ( -1.768 0.606 0.000) 1.869 3.622 ( -1.016 3.315 0.000) 3.468 3.744 ( -6.378 -3.690 0.000) 7.369 3.795 ( -4.986 5.535 0.000) 7.449 3.858 ( 2.854 -0.889 0.000) 2.990 3.959 ( -2.327 -1.646 0.000) 2.851 4.041 ( -3.801 -0.767 0.000) 3.877 4.042 ( -1.647 -0.451 0.000) 1.707 4.060 ( -0.074 -0.850 0.000) 0.853 4.095 ( -0.905 -1.034 0.000) 1.374 4.221 ( -3.285 5.751 0.000) 6.623 4.233 ( -0.934 0.030 0.000) 0.934 4.416 ( 0.089 -1.476 0.000) 1.479 4.445 ( 2.941 -3.649 0.000) 4.686 4.475 ( 7.887 -3.843 0.000) 8.773 4.559 ( 1.967 -3.184 0.000) 3.743 4.624 ( 6.712 -2.172 0.000) 7.055 4.693 ( 8.474 -5.359 0.000) 10.027 4.725 ( 2.969 -4.692 0.000) 5.552 4.975 ( 3.993 -11.153 0.000) 11.847 ======================= Grid point 7 (6/36) ======================= q-point: (-0.50 0.09 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 2.11e-04 2.11e-04 2.11e-04 2.11e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 6.24e-05 6.24e-05 6.24e-05 6.24e-05 4.65e-08 4.65e-08 4.65e-08 4.65e-08 Number of triplets: 34 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.573 ( -2.926 6.573 0.000) 7.195 0.573 ( 2.926 6.573 0.000) 7.195 0.808 ( -0.998 7.288 0.000) 7.356 0.808 ( 0.998 7.288 0.000) 7.356 0.892 ( -7.744 2.294 0.000) 8.077 0.892 ( 7.744 2.294 0.000) 8.077 1.042 ( -2.390 1.583 0.000) 2.867 1.042 ( 2.390 1.583 0.000) 2.867 1.275 ( -5.973 5.165 0.000) 7.897 1.275 ( 5.973 5.165 0.000) 7.897 1.372 ( -0.222 2.687 0.000) 2.696 1.372 ( 0.222 2.687 0.000) 2.696 1.454 ( -6.082 4.750 0.000) 7.717 1.454 ( 6.082 4.750 0.000) 7.717 1.520 ( -4.009 12.564 0.000) 13.188 1.520 ( 4.009 12.564 0.000) 13.188 1.632 ( -3.864 5.878 0.000) 7.034 1.632 ( 3.864 5.878 0.000) 7.034 1.827 ( -3.077 0.709 0.000) 3.158 1.827 ( 3.077 0.709 0.000) 3.158 2.096 ( -6.287 -3.364 0.000) 7.130 2.096 ( 6.287 -3.364 0.000) 7.130 2.185 ( -1.387 -5.466 0.000) 5.639 2.185 ( 1.387 -5.466 0.000) 5.639 2.248 ( -9.089 0.838 0.000) 9.127 2.248 ( 9.089 0.838 0.000) 9.127 2.275 ( -3.619 4.559 0.000) 5.821 2.275 ( 3.619 4.559 0.000) 5.821 2.399 ( -20.691 0.195 0.000) 20.692 2.399 ( 20.691 0.195 0.000) 20.692 2.457 ( -3.703 8.330 0.000) 9.116 2.457 ( 3.703 8.330 0.000) 9.116 2.668 ( -0.970 4.180 0.000) 4.291 2.668 ( 0.970 4.180 0.000) 4.291 2.875 ( -10.616 -4.151 0.000) 11.399 2.875 ( 10.616 -4.151 0.000) 11.399 3.112 ( -3.360 2.847 0.000) 4.404 3.112 ( 3.360 2.847 0.000) 4.404 3.119 ( -2.821 3.052 0.000) 4.156 3.119 ( 2.821 3.052 0.000) 4.156 3.343 ( -1.831 -3.527 0.000) 3.973 3.343 ( 1.831 -3.527 0.000) 3.973 3.379 ( -0.817 -1.142 0.000) 1.404 3.379 ( 0.817 -1.142 0.000) 1.404 3.527 ( -0.507 3.140 0.000) 3.180 3.527 ( 0.507 3.140 0.000) 3.180 3.539 ( -1.085 2.884 0.000) 3.081 3.539 ( 1.085 2.884 0.000) 3.081 3.547 ( -3.060 4.822 0.000) 5.711 3.547 ( 3.060 4.822 0.000) 5.711 3.592 ( -0.585 1.875 0.000) 1.965 3.592 ( 0.585 1.875 0.000) 1.965 3.612 ( -2.627 -0.831 0.000) 2.755 3.612 ( 2.627 -0.831 0.000) 2.755 3.683 ( -5.089 7.783 0.000) 9.299 3.683 ( 5.089 7.783 0.000) 9.299 3.917 ( -2.238 -1.398 0.000) 2.639 3.917 ( 2.238 -1.398 0.000) 2.639 4.020 ( -0.565 -1.414 0.000) 1.523 4.020 ( 0.565 -1.414 0.000) 1.523 4.073 ( -1.064 -1.085 0.000) 1.520 4.073 ( 1.064 -1.085 0.000) 1.520 4.213 ( -0.814 1.272 0.000) 1.510 4.213 ( 0.814 1.272 0.000) 1.510 4.430 ( -1.058 -2.522 0.000) 2.735 4.430 ( 1.058 -2.522 0.000) 2.735 4.585 ( -0.305 -4.734 0.000) 4.744 4.585 ( 0.305 -4.734 0.000) 4.744 4.717 ( -0.956 -3.245 0.000) 3.383 4.717 ( 0.956 -3.245 0.000) 3.383 4.918 ( -7.466 -6.151 0.000) 9.673 4.918 ( 7.466 -6.151 0.000) 9.673 ======================= Grid point 10 (7/36) ======================= q-point: ( 0.00 0.18 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 2.11e-04 2.11e-04 2.11e-04 2.11e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 6.24e-05 6.24e-05 6.24e-05 6.24e-05 4.65e-08 4.65e-08 4.65e-08 4.65e-08 Number of triplets: 36 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.635 ( 0.000 12.354 0.000) 12.354 0.815 ( 0.000 6.650 0.000) 6.650 0.890 ( 0.000 21.748 0.000) 21.748 1.041 ( 0.000 -3.515 0.000) 3.515 1.051 ( 0.000 6.451 0.000) 6.451 1.115 ( 0.000 8.557 0.000) 8.557 1.116 ( 0.000 1.583 0.000) 1.583 1.122 ( 0.000 18.643 0.000) 18.643 1.135 ( 0.000 -1.995 0.000) 1.995 1.238 ( 0.000 25.105 0.000) 25.105 1.251 ( 0.000 7.018 0.000) 7.018 1.283 ( 0.000 1.682 0.000) 1.682 1.480 ( 0.000 4.199 0.000) 4.199 1.493 ( 0.000 2.058 0.000) 2.058 1.636 ( 0.000 -0.765 0.000) 0.765 1.646 ( 0.000 3.136 0.000) 3.136 1.684 ( 0.000 3.665 0.000) 3.665 1.779 ( 0.000 7.520 0.000) 7.520 1.799 ( 0.000 0.559 0.000) 0.559 1.843 ( 0.000 -4.345 0.000) 4.345 1.866 ( 0.000 16.865 0.000) 16.865 1.900 ( 0.000 6.225 0.000) 6.225 2.210 ( 0.000 7.277 0.000) 7.277 2.248 ( 0.000 -13.611 0.000) 13.611 2.318 ( 0.000 9.918 0.000) 9.918 2.323 ( 0.000 10.205 0.000) 10.205 2.324 ( 0.000 0.067 0.000) 0.067 2.325 ( 0.000 8.308 0.000) 8.308 2.454 ( 0.000 -6.312 0.000) 6.312 2.457 ( 0.000 13.318 0.000) 13.318 2.479 ( 0.000 -7.650 0.000) 7.650 2.643 ( 0.000 5.562 0.000) 5.562 2.742 ( 0.000 6.121 0.000) 6.121 2.812 ( 0.000 -2.740 0.000) 2.740 3.003 ( 0.000 6.808 0.000) 6.808 3.144 ( 0.000 3.307 0.000) 3.307 3.156 ( 0.000 3.645 0.000) 3.645 3.190 ( 0.000 -3.628 0.000) 3.628 3.205 ( 0.000 -4.889 0.000) 4.889 3.238 ( 0.000 -1.716 0.000) 1.716 3.310 ( 0.000 -5.002 0.000) 5.002 3.315 ( 0.000 -1.779 0.000) 1.779 3.433 ( 0.000 2.062 0.000) 2.062 3.451 ( 0.000 2.518 0.000) 2.518 3.534 ( 0.000 -0.971 0.000) 0.971 3.618 ( 0.000 -4.583 0.000) 4.583 3.628 ( 0.000 2.891 0.000) 2.891 3.629 ( 0.000 3.338 0.000) 3.338 3.656 ( 0.000 -0.622 0.000) 0.622 3.666 ( 0.000 4.472 0.000) 4.472 3.675 ( 0.000 8.140 0.000) 8.140 3.675 ( 0.000 5.008 0.000) 5.008 3.722 ( 0.000 4.372 0.000) 4.372 3.736 ( 0.000 2.303 0.000) 2.303 3.767 ( 0.000 -0.793 0.000) 0.793 3.787 ( 0.000 -1.615 0.000) 1.615 3.885 ( 0.000 6.136 0.000) 6.136 4.029 ( 0.000 0.320 0.000) 0.320 4.040 ( 0.000 -4.004 0.000) 4.004 4.057 ( 0.000 1.706 0.000) 1.706 4.066 ( 0.000 -1.477 0.000) 1.477 4.075 ( 0.000 -6.674 0.000) 6.674 4.095 ( 0.000 -1.878 0.000) 1.878 4.273 ( 0.000 0.884 0.000) 0.884 4.321 ( 0.000 -6.758 0.000) 6.758 4.367 ( 0.000 -1.076 0.000) 1.076 4.426 ( 0.000 -5.050 0.000) 5.050 4.434 ( 0.000 -5.285 0.000) 5.285 4.503 ( 0.000 -0.806 0.000) 0.806 4.508 ( 0.000 -0.337 0.000) 0.337 4.579 ( 0.000 -7.147 0.000) 7.147 4.718 ( 0.000 -0.315 0.000) 0.315 ======================= Grid point 11 (8/36) ======================= q-point: ( 0.25 0.18 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 2.11e-04 2.11e-04 2.11e-04 2.11e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 6.24e-05 6.24e-05 6.24e-05 6.24e-05 4.65e-08 4.65e-08 4.65e-08 4.65e-08 Number of triplets: 44 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.799 ( 4.608 16.163 0.000) 16.807 0.881 ( -3.377 15.150 0.000) 15.522 0.936 ( 0.110 6.591 0.000) 6.592 0.967 ( -1.462 6.843 0.000) 6.998 1.042 ( 7.682 8.265 0.000) 11.284 1.050 ( -2.431 4.615 0.000) 5.216 1.122 ( -1.743 14.386 0.000) 14.491 1.129 ( 2.079 7.939 0.000) 8.207 1.255 ( 4.267 -1.546 0.000) 4.538 1.291 ( 5.046 7.941 0.000) 9.408 1.320 ( 3.017 -0.105 0.000) 3.019 1.392 ( 11.582 15.661 0.000) 19.479 1.447 ( -2.656 1.369 0.000) 2.988 1.589 ( 8.134 3.567 0.000) 8.882 1.632 ( -0.051 1.484 0.000) 1.485 1.676 ( 1.795 3.129 0.000) 3.608 1.776 ( 4.689 3.288 0.000) 5.727 1.809 ( 3.762 11.484 0.000) 12.084 1.839 ( -0.539 -1.363 0.000) 1.466 1.884 ( 11.632 1.961 0.000) 11.796 1.905 ( 0.887 2.566 0.000) 2.716 1.930 ( 7.601 8.768 0.000) 11.604 2.155 ( -3.946 8.044 0.000) 8.960 2.158 ( -5.116 -6.575 0.000) 8.331 2.185 ( -6.676 10.580 0.000) 12.510 2.217 ( -5.063 -5.996 0.000) 7.847 2.386 ( 3.001 10.173 0.000) 10.606 2.411 ( 1.951 8.328 0.000) 8.553 2.468 ( 0.219 11.227 0.000) 11.229 2.563 ( 7.594 -3.992 0.000) 8.579 2.580 ( 7.087 -7.875 0.000) 10.594 2.626 ( -1.115 5.930 0.000) 6.033 2.701 ( -3.773 5.501 0.000) 6.671 2.727 ( -8.805 -5.353 0.000) 10.305 2.937 ( -7.840 8.114 0.000) 11.283 3.104 ( -14.263 -4.785 0.000) 15.045 3.154 ( 0.773 3.692 0.000) 3.772 3.164 ( 0.648 3.406 0.000) 3.467 3.207 ( -0.203 -2.852 0.000) 2.859 3.231 ( 1.951 -0.690 0.000) 2.069 3.273 ( -4.093 0.040 0.000) 4.093 3.293 ( -1.330 -4.571 0.000) 4.761 3.322 ( -5.463 -0.487 0.000) 5.485 3.430 ( -1.917 2.448 0.000) 3.109 3.519 ( -4.091 -0.115 0.000) 4.093 3.557 ( -2.412 -0.738 0.000) 2.523 3.575 ( -3.914 -7.119 0.000) 8.124 3.588 ( -2.824 2.438 0.000) 3.731 3.635 ( -0.219 2.840 0.000) 2.849 3.639 ( -0.832 1.881 0.000) 2.057 3.640 ( -2.442 4.241 0.000) 4.894 3.654 ( -0.685 3.743 0.000) 3.805 3.712 ( 2.541 7.716 0.000) 8.123 3.730 ( 2.008 6.528 0.000) 6.830 3.791 ( -0.775 3.041 0.000) 3.139 3.819 ( 3.023 -0.127 0.000) 3.025 3.868 ( 0.049 3.458 0.000) 3.458 3.911 ( -2.152 -2.907 0.000) 3.617 3.996 ( -3.758 -3.022 0.000) 4.822 4.011 ( -2.618 -3.100 0.000) 4.058 4.057 ( 0.074 1.220 0.000) 1.222 4.075 ( -0.589 -0.533 0.000) 0.794 4.220 ( 1.023 -1.841 0.000) 2.106 4.311 ( -5.020 1.762 0.000) 5.320 4.362 ( 2.660 -3.418 0.000) 4.331 4.387 ( -1.299 -1.229 0.000) 1.788 4.395 ( 6.500 -3.078 0.000) 7.192 4.484 ( -0.018 -3.099 0.000) 3.099 4.568 ( 7.245 -6.211 0.000) 9.543 4.580 ( 4.977 -1.986 0.000) 5.359 4.624 ( 7.259 -4.542 0.000) 8.562 4.810 ( 3.645 -5.447 0.000) 6.554 ======================= Grid point 12 (9/36) ======================= q-point: (-0.50 0.18 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 2.11e-04 2.11e-04 2.11e-04 2.11e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 6.24e-05 6.24e-05 6.24e-05 6.24e-05 4.65e-08 4.65e-08 4.65e-08 4.65e-08 Number of triplets: 34 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.801 ( -1.230 13.758 0.000) 13.813 0.801 ( 1.230 13.758 0.000) 13.813 0.981 ( -2.282 7.787 0.000) 8.114 0.981 ( 2.282 7.787 0.000) 8.114 1.035 ( -3.800 13.291 0.000) 13.824 1.035 ( 3.800 13.291 0.000) 13.824 1.150 ( -1.108 8.633 0.000) 8.704 1.150 ( 1.108 8.633 0.000) 8.704 1.324 ( -1.990 1.169 0.000) 2.308 1.324 ( 1.990 1.169 0.000) 2.308 1.381 ( -2.775 0.095 0.000) 2.777 1.381 ( 2.775 0.095 0.000) 2.777 1.597 ( -4.820 7.063 0.000) 8.551 1.597 ( 4.820 7.063 0.000) 8.551 1.693 ( -1.073 4.524 0.000) 4.650 1.693 ( 1.073 4.524 0.000) 4.650 1.819 ( -1.170 2.486 0.000) 2.747 1.819 ( 1.170 2.486 0.000) 2.747 1.914 ( -2.336 8.070 0.000) 8.401 1.914 ( 2.336 8.070 0.000) 8.401 2.079 ( -1.257 5.389 0.000) 5.534 2.079 ( 1.257 5.389 0.000) 5.534 2.093 ( -1.716 -0.158 0.000) 1.723 2.093 ( 1.716 -0.158 0.000) 1.723 2.292 ( -16.671 3.132 0.000) 16.962 2.292 ( 16.671 3.132 0.000) 16.962 2.352 ( -21.002 -1.415 0.000) 21.050 2.352 ( 21.002 -1.415 0.000) 21.050 2.453 ( -3.828 9.491 0.000) 10.234 2.453 ( 3.828 9.491 0.000) 10.234 2.618 ( -2.030 6.158 0.000) 6.484 2.618 ( 2.030 6.158 0.000) 6.484 2.723 ( -8.387 -0.929 0.000) 8.439 2.723 ( 8.387 -0.929 0.000) 8.439 2.777 ( -11.893 -4.459 0.000) 12.701 2.777 ( 11.893 -4.459 0.000) 12.701 3.179 ( -1.448 3.622 0.000) 3.901 3.179 ( 1.448 3.622 0.000) 3.901 3.182 ( -1.631 2.127 0.000) 2.681 3.182 ( 1.631 2.127 0.000) 2.681 3.265 ( -1.147 -3.213 0.000) 3.412 3.265 ( 1.147 -3.213 0.000) 3.412 3.368 ( -4.133 -0.273 0.000) 4.142 3.368 ( 4.133 -0.273 0.000) 4.142 3.492 ( -2.196 -3.749 0.000) 4.345 3.492 ( 2.196 -3.749 0.000) 4.345 3.550 ( -0.677 0.122 0.000) 0.688 3.550 ( 0.677 0.122 0.000) 0.688 3.627 ( -0.329 3.072 0.000) 3.089 3.627 ( 0.329 3.072 0.000) 3.089 3.640 ( -0.535 3.006 0.000) 3.053 3.640 ( 0.535 3.006 0.000) 3.053 3.756 ( -1.894 8.335 0.000) 8.547 3.756 ( 1.894 8.335 0.000) 8.547 3.819 ( -4.437 4.676 0.000) 6.446 3.819 ( 4.437 4.676 0.000) 6.446 3.880 ( -1.119 -1.588 0.000) 1.943 3.880 ( 1.119 -1.588 0.000) 1.943 3.961 ( -1.735 -4.125 0.000) 4.475 3.961 ( 1.735 -4.125 0.000) 4.475 4.063 ( -0.481 0.430 0.000) 0.645 4.063 ( 0.481 0.430 0.000) 0.645 4.240 ( -1.610 0.804 0.000) 1.800 4.240 ( 1.610 0.804 0.000) 1.800 4.374 ( -0.264 -2.343 0.000) 2.357 4.374 ( 0.264 -2.343 0.000) 2.357 4.478 ( -1.135 -4.761 0.000) 4.894 4.478 ( 1.135 -4.761 0.000) 4.894 4.640 ( -0.381 -3.822 0.000) 3.841 4.640 ( 0.381 -3.822 0.000) 3.841 4.796 ( -5.113 -5.163 0.000) 7.267 4.796 ( 5.113 -5.163 0.000) 7.267 ======================= Grid point 15 (10/36) ======================= q-point: ( 0.00 0.27 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 2.11e-04 2.11e-04 2.11e-04 2.11e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 6.24e-05 6.24e-05 6.24e-05 6.24e-05 4.65e-08 4.65e-08 4.65e-08 4.65e-08 Number of triplets: 36 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.852 ( 0.000 9.308 0.000) 9.308 0.948 ( 0.000 6.178 0.000) 6.178 1.035 ( 0.000 3.018 0.000) 3.018 1.178 ( 0.000 6.067 0.000) 6.067 1.203 ( 0.000 8.450 0.000) 8.450 1.216 ( 0.000 7.977 0.000) 7.977 1.314 ( 0.000 18.477 0.000) 18.477 1.336 ( 0.000 3.877 0.000) 3.877 1.358 ( 0.000 13.442 0.000) 13.442 1.419 ( 0.000 7.820 0.000) 7.820 1.472 ( 0.000 10.938 0.000) 10.938 1.516 ( 0.000 4.822 0.000) 4.822 1.585 ( 0.000 6.966 0.000) 6.966 1.599 ( 0.000 10.722 0.000) 10.722 1.612 ( 0.000 -1.060 0.000) 1.060 1.656 ( 0.000 -1.336 0.000) 1.336 1.779 ( 0.000 1.544 0.000) 1.544 1.806 ( 0.000 0.960 0.000) 0.960 1.851 ( 0.000 -0.561 0.000) 0.561 1.894 ( 0.000 8.436 0.000) 8.436 1.966 ( 0.000 1.054 0.000) 1.054 1.969 ( 0.000 -8.843 0.000) 8.843 2.145 ( 0.000 -0.111 0.000) 0.111 2.163 ( 0.000 -13.717 0.000) 13.717 2.304 ( 0.000 0.866 0.000) 0.866 2.410 ( 0.000 0.554 0.000) 0.554 2.444 ( 0.000 17.022 0.000) 17.022 2.484 ( 0.000 3.314 0.000) 3.314 2.494 ( 0.000 3.791 0.000) 3.791 2.575 ( 0.000 10.946 0.000) 10.946 2.652 ( 0.000 3.712 0.000) 3.712 2.716 ( 0.000 -2.855 0.000) 2.855 2.735 ( 0.000 2.420 0.000) 2.420 2.804 ( 0.000 0.308 0.000) 0.308 3.124 ( 0.000 -0.287 0.000) 0.287 3.138 ( 0.000 2.166 0.000) 2.166 3.168 ( 0.000 -1.147 0.000) 1.147 3.194 ( 0.000 -0.211 0.000) 0.211 3.215 ( 0.000 9.300 0.000) 9.300 3.225 ( 0.000 -2.534 0.000) 2.534 3.228 ( 0.000 -0.892 0.000) 0.892 3.290 ( 0.000 1.807 0.000) 1.807 3.397 ( 0.000 -6.132 0.000) 6.132 3.459 ( 0.000 -3.017 0.000) 3.017 3.538 ( 0.000 1.763 0.000) 1.763 3.542 ( 0.000 2.171 0.000) 2.171 3.645 ( 0.000 -0.408 0.000) 0.408 3.670 ( 0.000 -0.183 0.000) 0.183 3.680 ( 0.000 1.072 0.000) 1.072 3.720 ( 0.000 -0.593 0.000) 0.593 3.740 ( 0.000 -0.888 0.000) 0.888 3.757 ( 0.000 2.790 0.000) 2.790 3.782 ( 0.000 2.858 0.000) 2.858 3.788 ( 0.000 2.078 0.000) 2.078 3.790 ( 0.000 3.409 0.000) 3.409 3.815 ( 0.000 3.780 0.000) 3.780 3.948 ( 0.000 0.391 0.000) 0.391 3.961 ( 0.000 -3.339 0.000) 3.339 3.964 ( 0.000 -3.583 0.000) 3.583 4.013 ( 0.000 -4.335 0.000) 4.335 4.047 ( 0.000 0.756 0.000) 0.756 4.051 ( 0.000 -0.200 0.000) 0.200 4.136 ( 0.000 3.552 0.000) 3.552 4.239 ( 0.000 -3.136 0.000) 3.136 4.261 ( 0.000 -2.766 0.000) 2.766 4.328 ( 0.000 -4.800 0.000) 4.800 4.352 ( 0.000 -0.781 0.000) 0.781 4.379 ( 0.000 2.637 0.000) 2.637 4.480 ( 0.000 -1.906 0.000) 1.906 4.489 ( 0.000 -0.461 0.000) 0.461 4.502 ( 0.000 -0.324 0.000) 0.324 4.699 ( 0.000 -1.612 0.000) 1.612 ======================= Grid point 16 (11/36) ======================= q-point: ( 0.25 0.27 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 2.11e-04 2.11e-04 2.11e-04 2.11e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 6.24e-05 6.24e-05 6.24e-05 6.24e-05 4.65e-08 4.65e-08 4.65e-08 4.65e-08 Number of triplets: 44 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.062 ( 10.568 9.875 0.000) 14.464 1.064 ( 1.408 7.195 0.000) 7.331 1.111 ( 4.234 9.699 0.000) 10.583 1.132 ( -0.818 7.275 0.000) 7.321 1.188 ( 4.038 5.610 0.000) 6.912 1.271 ( -0.864 11.386 0.000) 11.419 1.326 ( 0.938 5.957 0.000) 6.030 1.354 ( 4.029 8.809 0.000) 9.686 1.363 ( -3.361 9.083 0.000) 9.685 1.382 ( 1.609 14.053 0.000) 14.145 1.480 ( -1.021 4.176 0.000) 4.299 1.526 ( 0.087 12.999 0.000) 12.999 1.605 ( 4.703 4.545 0.000) 6.541 1.626 ( 1.578 -0.852 0.000) 1.794 1.694 ( 8.123 7.368 0.000) 10.967 1.702 ( 3.488 -1.320 0.000) 3.729 1.797 ( -0.315 -5.443 0.000) 5.452 1.802 ( -0.416 0.734 0.000) 0.844 1.850 ( 3.760 -1.265 0.000) 3.967 1.940 ( -2.103 0.629 0.000) 2.195 1.941 ( 7.389 2.687 0.000) 7.862 2.039 ( -0.763 -6.644 0.000) 6.688 2.070 ( 5.765 2.552 0.000) 6.305 2.263 ( 4.330 1.426 0.000) 4.559 2.273 ( -2.910 2.482 0.000) 3.824 2.408 ( -4.116 5.807 0.000) 7.118 2.470 ( 5.422 0.076 0.000) 5.423 2.511 ( 5.752 6.521 0.000) 8.695 2.553 ( 1.762 3.739 0.000) 4.134 2.589 ( -7.432 -2.914 0.000) 7.983 2.611 ( 3.512 11.709 0.000) 12.224 2.673 ( -2.589 3.261 0.000) 4.163 2.717 ( -1.486 1.769 0.000) 2.310 2.746 ( -4.928 -0.510 0.000) 4.954 2.988 ( -16.611 -1.750 0.000) 16.703 3.078 ( -7.882 3.258 0.000) 8.529 3.179 ( 0.351 -1.543 0.000) 1.582 3.193 ( 0.025 -0.331 0.000) 0.332 3.200 ( -2.813 4.340 0.000) 5.172 3.230 ( 1.132 -1.350 0.000) 1.761 3.234 ( 0.042 -2.323 0.000) 2.323 3.279 ( 1.275 4.468 0.000) 4.647 3.323 ( -5.602 -1.877 0.000) 5.908 3.444 ( -1.726 -3.274 0.000) 3.701 3.497 ( -2.933 3.487 0.000) 4.556 3.500 ( -0.549 -0.172 0.000) 0.576 3.565 ( -6.315 1.650 0.000) 6.527 3.640 ( -3.356 2.292 0.000) 4.064 3.660 ( -0.535 -0.068 0.000) 0.539 3.669 ( -1.648 0.969 0.000) 1.911 3.701 ( -2.424 1.586 0.000) 2.897 3.706 ( -0.797 0.136 0.000) 0.808 3.769 ( 1.746 -1.511 0.000) 2.309 3.822 ( 2.527 0.833 0.000) 2.661 3.823 ( 1.469 2.860 0.000) 3.215 3.850 ( -0.272 2.700 0.000) 2.714 3.857 ( 0.635 -0.599 0.000) 0.873 3.933 ( -1.370 0.410 0.000) 1.430 3.934 ( -2.614 -3.500 0.000) 4.368 3.940 ( -1.732 -1.742 0.000) 2.456 4.070 ( 0.602 -0.377 0.000) 0.710 4.119 ( -1.309 3.320 0.000) 3.569 4.159 ( 2.927 -3.606 0.000) 4.644 4.292 ( -2.894 -3.207 0.000) 4.319 4.341 ( 1.395 1.284 0.000) 1.896 4.363 ( 5.338 -0.520 0.000) 5.364 4.377 ( -0.544 1.716 0.000) 1.800 4.462 ( 8.781 -3.986 0.000) 9.643 4.466 ( -1.709 0.561 0.000) 1.799 4.548 ( 3.090 -1.203 0.000) 3.316 4.558 ( 8.331 -1.955 0.000) 8.557 4.728 ( 1.663 -3.236 0.000) 3.638 ======================= Grid point 17 (12/36) ======================= q-point: (-0.50 0.27 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 2.11e-04 2.11e-04 2.11e-04 2.11e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 6.24e-05 6.24e-05 6.24e-05 6.24e-05 4.65e-08 4.65e-08 4.65e-08 4.65e-08 Number of triplets: 34 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.078 ( -1.738 13.212 0.000) 13.326 1.078 ( 1.738 13.212 0.000) 13.326 1.168 ( -0.054 7.414 0.000) 7.415 1.168 ( 0.054 7.414 0.000) 7.415 1.246 ( -0.018 7.836 0.000) 7.836 1.246 ( 0.018 7.836 0.000) 7.836 1.328 ( -0.282 5.771 0.000) 5.778 1.328 ( 0.282 5.771 0.000) 5.778 1.424 ( -2.870 7.298 0.000) 7.842 1.424 ( 2.870 7.298 0.000) 7.842 1.467 ( -4.899 12.771 0.000) 13.678 1.467 ( 4.899 12.771 0.000) 13.678 1.663 ( -0.750 0.569 0.000) 0.942 1.663 ( 0.750 0.569 0.000) 0.942 1.765 ( -1.547 -0.341 0.000) 1.584 1.765 ( 1.547 -0.341 0.000) 1.584 1.796 ( -0.168 -1.020 0.000) 1.034 1.796 ( 0.168 -1.020 0.000) 1.034 1.901 ( -0.937 -1.686 0.000) 1.929 1.901 ( 0.937 -1.686 0.000) 1.929 2.179 ( -6.389 3.465 0.000) 7.269 2.179 ( 6.389 3.465 0.000) 7.269 2.272 ( -14.288 4.180 0.000) 14.887 2.272 ( 14.288 4.180 0.000) 14.887 2.323 ( -16.199 0.764 0.000) 16.217 2.323 ( 16.199 0.764 0.000) 16.217 2.400 ( -15.262 3.508 0.000) 15.660 2.400 ( 15.262 3.508 0.000) 15.660 2.605 ( -6.083 -2.316 0.000) 6.509 2.605 ( 6.083 -2.316 0.000) 6.509 2.631 ( -4.246 3.936 0.000) 5.790 2.631 ( 4.246 3.936 0.000) 5.790 2.696 ( -2.055 -0.631 0.000) 2.150 2.696 ( 2.055 -0.631 0.000) 2.150 2.774 ( -13.383 6.766 0.000) 14.996 2.774 ( 13.383 6.766 0.000) 14.996 3.172 ( -0.170 -0.569 0.000) 0.594 3.172 ( 0.170 -0.569 0.000) 0.594 3.208 ( -1.265 -1.509 0.000) 1.969 3.208 ( 1.265 -1.509 0.000) 1.969 3.268 ( -1.830 0.678 0.000) 1.951 3.268 ( 1.830 0.678 0.000) 1.951 3.365 ( -4.965 1.231 0.000) 5.116 3.365 ( 4.965 1.231 0.000) 5.116 3.474 ( -0.865 2.381 0.000) 2.533 3.474 ( 0.865 2.381 0.000) 2.533 3.561 ( -3.482 1.391 0.000) 3.750 3.561 ( 3.482 1.391 0.000) 3.750 3.655 ( -0.107 0.235 0.000) 0.258 3.655 ( 0.107 0.235 0.000) 0.258 3.690 ( -0.489 0.724 0.000) 0.873 3.690 ( 0.489 0.724 0.000) 0.873 3.805 ( -1.606 -1.607 0.000) 2.272 3.805 ( 1.606 -1.607 0.000) 2.272 3.875 ( -1.354 -0.169 0.000) 1.365 3.875 ( 1.354 -0.169 0.000) 1.365 3.890 ( -1.886 -0.098 0.000) 1.889 3.890 ( 1.886 -0.098 0.000) 1.889 3.903 ( -1.531 1.245 0.000) 1.973 3.903 ( 1.531 1.245 0.000) 1.973 4.090 ( -1.297 1.636 0.000) 2.088 4.090 ( 1.297 1.636 0.000) 2.088 4.222 ( -3.343 -2.592 0.000) 4.230 4.222 ( 3.343 -2.592 0.000) 4.230 4.359 ( -0.901 1.295 0.000) 1.577 4.359 ( 0.901 1.295 0.000) 1.577 4.429 ( -1.871 -0.054 0.000) 1.872 4.429 ( 1.871 -0.054 0.000) 1.872 4.575 ( -1.609 -2.433 0.000) 2.917 4.575 ( 1.609 -2.433 0.000) 2.917 4.713 ( -4.051 -3.257 0.000) 5.198 4.713 ( 4.051 -3.257 0.000) 5.198 ======================= Grid point 20 (13/36) ======================= q-point: ( 0.00 0.36 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 2.11e-04 2.11e-04 2.11e-04 2.11e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 6.24e-05 6.24e-05 6.24e-05 6.24e-05 4.65e-08 4.65e-08 4.65e-08 4.65e-08 Number of triplets: 36 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.009 ( 0.000 5.786 0.000) 5.786 1.053 ( 0.000 3.842 0.000) 3.842 1.153 ( 0.000 7.838 0.000) 7.838 1.303 ( 0.000 6.334 0.000) 6.334 1.381 ( 0.000 5.998 0.000) 5.998 1.414 ( 0.000 10.165 0.000) 10.165 1.415 ( 0.000 4.211 0.000) 4.211 1.484 ( 0.000 -0.649 0.000) 0.649 1.503 ( 0.000 -0.444 0.000) 0.444 1.545 ( 0.000 2.435 0.000) 2.435 1.551 ( 0.000 3.758 0.000) 3.758 1.650 ( 0.000 -8.737 0.000) 8.737 1.664 ( 0.000 -1.652 0.000) 1.652 1.672 ( 0.000 9.180 0.000) 9.180 1.702 ( 0.000 -5.876 0.000) 5.876 1.737 ( 0.000 10.581 0.000) 10.581 1.769 ( 0.000 9.514 0.000) 9.514 1.857 ( 0.000 10.231 0.000) 10.231 1.868 ( 0.000 5.186 0.000) 5.186 1.946 ( 0.000 0.928 0.000) 0.928 1.986 ( 0.000 2.091 0.000) 2.091 1.991 ( 0.000 0.127 0.000) 0.127 1.994 ( 0.000 -1.694 0.000) 1.694 2.087 ( 0.000 2.955 0.000) 2.955 2.216 ( 0.000 -7.173 0.000) 7.173 2.358 ( 0.000 -12.234 0.000) 12.234 2.443 ( 0.000 -7.707 0.000) 7.707 2.444 ( 0.000 -1.306 0.000) 1.306 2.578 ( 0.000 -10.230 0.000) 10.230 2.652 ( 0.000 -6.018 0.000) 6.018 2.745 ( 0.000 4.042 0.000) 4.042 2.857 ( 0.000 4.411 0.000) 4.411 2.857 ( 0.000 17.148 0.000) 17.148 2.863 ( 0.000 16.590 0.000) 16.590 3.109 ( 0.000 -3.962 0.000) 3.962 3.123 ( 0.000 -5.787 0.000) 5.787 3.149 ( 0.000 -3.767 0.000) 3.767 3.213 ( 0.000 -7.002 0.000) 7.002 3.240 ( 0.000 8.350 0.000) 8.350 3.240 ( 0.000 4.047 0.000) 4.047 3.252 ( 0.000 6.129 0.000) 6.129 3.409 ( 0.000 7.560 0.000) 7.560 3.425 ( 0.000 8.026 0.000) 8.026 3.483 ( 0.000 5.693 0.000) 5.693 3.575 ( 0.000 0.797 0.000) 0.797 3.590 ( 0.000 2.064 0.000) 2.064 3.630 ( 0.000 -0.846 0.000) 0.846 3.634 ( 0.000 -3.342 0.000) 3.342 3.650 ( 0.000 -3.743 0.000) 3.743 3.707 ( 0.000 -0.289 0.000) 0.289 3.735 ( 0.000 0.030 0.000) 0.030 3.787 ( 0.000 -0.127 0.000) 0.127 3.815 ( 0.000 0.355 0.000) 0.355 3.818 ( 0.000 1.407 0.000) 1.407 3.844 ( 0.000 0.089 0.000) 0.089 3.858 ( 0.000 0.825 0.000) 0.825 3.926 ( 0.000 0.533 0.000) 0.533 3.931 ( 0.000 0.147 0.000) 0.147 3.948 ( 0.000 0.040 0.000) 0.040 3.956 ( 0.000 -0.973 0.000) 0.973 4.048 ( 0.000 -0.314 0.000) 0.314 4.056 ( 0.000 -0.344 0.000) 0.344 4.154 ( 0.000 -4.406 0.000) 4.406 4.165 ( 0.000 0.096 0.000) 0.096 4.175 ( 0.000 -4.889 0.000) 4.889 4.245 ( 0.000 -3.426 0.000) 3.426 4.390 ( 0.000 2.972 0.000) 2.972 4.443 ( 0.000 2.426 0.000) 2.426 4.476 ( 0.000 0.398 0.000) 0.398 4.492 ( 0.000 1.095 0.000) 1.095 4.493 ( 0.000 -0.521 0.000) 0.521 4.652 ( 0.000 -2.944 0.000) 2.944 ======================= Grid point 21 (14/36) ======================= q-point: ( 0.25 0.36 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 2.11e-04 2.11e-04 2.11e-04 2.11e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 6.24e-05 6.24e-05 6.24e-05 6.24e-05 4.65e-08 4.65e-08 4.65e-08 4.65e-08 Number of triplets: 44 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.186 ( 2.754 5.863 0.000) 6.477 1.208 ( 7.987 3.457 0.000) 8.704 1.252 ( 11.417 3.626 0.000) 11.979 1.310 ( -2.586 8.461 0.000) 8.847 1.315 ( 1.857 7.558 0.000) 7.783 1.395 ( -0.565 2.322 0.000) 2.390 1.452 ( -1.969 0.895 0.000) 2.163 1.487 ( -0.916 5.930 0.000) 6.000 1.531 ( 3.361 5.645 0.000) 6.569 1.581 ( 5.370 3.423 0.000) 6.368 1.602 ( 1.168 7.409 0.000) 7.500 1.630 ( 0.146 -6.795 0.000) 6.797 1.644 ( 0.515 4.060 0.000) 4.092 1.664 ( 1.672 1.546 0.000) 2.278 1.738 ( 4.418 -1.733 0.000) 4.746 1.774 ( 1.987 9.850 0.000) 10.049 1.816 ( 0.491 5.907 0.000) 5.927 1.844 ( 2.150 7.046 0.000) 7.367 1.847 ( -2.052 3.165 0.000) 3.772 1.944 ( 4.927 1.724 0.000) 5.220 1.975 ( -0.787 3.440 0.000) 3.529 2.046 ( 8.601 -5.885 0.000) 10.422 2.064 ( 2.922 5.747 0.000) 6.447 2.151 ( 5.087 -3.140 0.000) 5.978 2.209 ( -1.186 -5.993 0.000) 6.109 2.318 ( -2.718 -10.596 0.000) 10.939 2.447 ( 0.238 -3.356 0.000) 3.364 2.496 ( 3.748 -8.343 0.000) 9.146 2.520 ( -4.215 -8.228 0.000) 9.245 2.639 ( -1.424 -7.277 0.000) 7.415 2.698 ( -6.355 3.065 0.000) 7.055 2.786 ( -8.766 4.114 0.000) 9.683 2.846 ( -0.106 15.923 0.000) 15.923 2.886 ( 1.998 14.308 0.000) 14.447 3.010 ( -10.708 -0.438 0.000) 10.717 3.141 ( 2.587 -2.141 0.000) 3.358 3.147 ( -0.013 -3.255 0.000) 3.255 3.171 ( -6.969 -7.757 0.000) 10.428 3.198 ( -2.942 2.653 0.000) 3.962 3.236 ( -1.246 8.968 0.000) 9.055 3.245 ( 0.558 4.058 0.000) 4.096 3.324 ( -6.144 5.515 0.000) 8.256 3.420 ( 0.217 7.366 0.000) 7.369 3.474 ( -0.973 5.510 0.000) 5.596 3.560 ( -1.000 2.186 0.000) 2.404 3.561 ( -0.692 4.599 0.000) 4.650 3.608 ( -2.216 1.754 0.000) 2.826 3.630 ( -0.125 -2.911 0.000) 2.914 3.655 ( 0.278 -3.675 0.000) 3.685 3.678 ( -4.665 -0.183 0.000) 4.669 3.681 ( -2.517 0.814 0.000) 2.645 3.710 ( -4.756 -0.053 0.000) 4.756 3.746 ( 0.944 -0.789 0.000) 1.230 3.800 ( -1.828 -2.064 0.000) 2.757 3.840 ( 0.020 -0.497 0.000) 0.498 3.867 ( 1.224 -0.072 0.000) 1.226 3.882 ( -1.288 -1.113 0.000) 1.703 3.888 ( 0.709 -0.204 0.000) 0.738 3.919 ( -0.680 0.575 0.000) 0.891 3.937 ( -0.943 -0.065 0.000) 0.945 4.050 ( 1.641 -1.552 0.000) 2.258 4.089 ( 2.861 -3.171 0.000) 4.271 4.149 ( -1.531 0.072 0.000) 1.533 4.222 ( -2.070 -3.186 0.000) 3.800 4.360 ( 7.806 0.163 0.000) 7.808 4.387 ( 4.422 1.911 0.000) 4.818 4.411 ( 7.149 -0.501 0.000) 7.167 4.440 ( -0.755 3.402 0.000) 3.485 4.482 ( -0.844 1.023 0.000) 1.326 4.528 ( 2.198 -0.796 0.000) 2.338 4.531 ( 5.959 -1.163 0.000) 6.071 4.662 ( 0.884 -3.389 0.000) 3.503 ======================= Grid point 22 (15/36) ======================= q-point: (-0.50 0.36 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 2.11e-04 2.11e-04 2.11e-04 2.11e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 6.24e-05 6.24e-05 6.24e-05 6.24e-05 4.65e-08 4.65e-08 4.65e-08 4.65e-08 Number of triplets: 34 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.235 ( -1.440 2.027 0.000) 2.486 1.235 ( 1.440 2.027 0.000) 2.486 1.309 ( -1.275 7.160 0.000) 7.273 1.309 ( 1.275 7.160 0.000) 7.273 1.396 ( -1.357 3.194 0.000) 3.470 1.396 ( 1.357 3.194 0.000) 3.470 1.429 ( -4.287 6.060 0.000) 7.423 1.429 ( 4.287 6.060 0.000) 7.423 1.567 ( -1.293 2.812 0.000) 3.095 1.567 ( 1.293 2.812 0.000) 3.095 1.645 ( -1.898 2.670 0.000) 3.276 1.645 ( 1.898 2.670 0.000) 3.276 1.702 ( -2.944 6.260 0.000) 6.918 1.702 ( 2.944 6.260 0.000) 6.918 1.781 ( -1.286 5.894 0.000) 6.032 1.781 ( 1.286 5.894 0.000) 6.032 1.806 ( -1.307 2.557 0.000) 2.871 1.806 ( 1.307 2.557 0.000) 2.871 1.947 ( -2.617 2.951 0.000) 3.945 1.947 ( 2.617 2.951 0.000) 3.945 2.146 ( -4.435 -2.064 0.000) 4.892 2.146 ( 4.435 -2.064 0.000) 4.892 2.248 ( -4.353 -7.477 0.000) 8.652 2.248 ( 4.353 -7.477 0.000) 8.652 2.346 ( -25.340 0.187 0.000) 25.341 2.346 ( 25.340 0.187 0.000) 25.341 2.380 ( -19.097 2.526 0.000) 19.264 2.380 ( 19.097 2.526 0.000) 19.264 2.474 ( -4.540 -9.354 0.000) 10.397 2.474 ( 4.540 -9.354 0.000) 10.397 2.584 ( -3.649 -8.011 0.000) 8.802 2.584 ( 3.649 -8.011 0.000) 8.802 2.871 ( -2.711 11.611 0.000) 11.923 2.871 ( 2.711 11.611 0.000) 11.923 2.970 ( -6.912 7.086 0.000) 9.899 2.970 ( 6.912 7.086 0.000) 9.899 3.156 ( -1.037 -1.654 0.000) 1.953 3.156 ( 1.037 -1.654 0.000) 1.953 3.197 ( -2.365 2.126 0.000) 3.180 3.197 ( 2.365 2.126 0.000) 3.180 3.266 ( -1.347 2.996 0.000) 3.285 3.266 ( 1.347 2.996 0.000) 3.285 3.443 ( -1.645 5.679 0.000) 5.913 3.443 ( 1.645 5.679 0.000) 5.913 3.554 ( -0.640 4.508 0.000) 4.553 3.554 ( 0.640 4.508 0.000) 4.553 3.611 ( -3.135 2.519 0.000) 4.021 3.611 ( 3.135 2.519 0.000) 4.021 3.635 ( -0.635 -2.438 0.000) 2.519 3.635 ( 0.635 -2.438 0.000) 2.519 3.665 ( -0.798 -2.445 0.000) 2.572 3.665 ( 0.798 -2.445 0.000) 2.572 3.770 ( -1.263 -1.521 0.000) 1.977 3.770 ( 1.263 -1.521 0.000) 1.977 3.852 ( -1.013 -1.533 0.000) 1.837 3.852 ( 1.013 -1.533 0.000) 1.837 3.899 ( -1.176 0.517 0.000) 1.284 3.899 ( 1.176 0.517 0.000) 1.284 3.913 ( -1.262 -0.176 0.000) 1.274 3.913 ( 1.262 -0.176 0.000) 1.274 4.101 ( -2.747 -0.439 0.000) 2.782 4.101 ( 2.747 -0.439 0.000) 2.782 4.161 ( -3.483 -2.929 0.000) 4.551 4.161 ( 3.483 -2.929 0.000) 4.551 4.415 ( -1.313 3.461 0.000) 3.702 4.415 ( 1.313 3.461 0.000) 3.702 4.448 ( -2.301 1.337 0.000) 2.661 4.448 ( 2.301 1.337 0.000) 2.661 4.541 ( -2.200 -1.062 0.000) 2.443 4.541 ( 2.200 -1.062 0.000) 2.443 4.652 ( -3.093 -3.052 0.000) 4.345 4.652 ( 3.093 -3.052 0.000) 4.345 ======================= Grid point 25 (16/36) ======================= q-point: ( 0.00 0.45 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 2.11e-04 2.11e-04 2.11e-04 2.11e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 6.24e-05 6.24e-05 6.24e-05 6.24e-05 4.65e-08 4.65e-08 4.65e-08 4.65e-08 Number of triplets: 36 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.078 ( 0.000 1.401 0.000) 1.401 1.093 ( 0.000 0.097 0.000) 0.097 1.305 ( 0.000 5.944 0.000) 5.944 1.385 ( 0.000 -2.555 0.000) 2.555 1.401 ( 0.000 1.101 0.000) 1.101 1.455 ( 0.000 1.668 0.000) 1.668 1.469 ( 0.000 -7.406 0.000) 7.406 1.482 ( 0.000 -0.191 0.000) 0.191 1.516 ( 0.000 3.496 0.000) 3.496 1.525 ( 0.000 2.184 0.000) 2.184 1.614 ( 0.000 2.222 0.000) 2.222 1.614 ( 0.000 3.537 0.000) 3.537 1.641 ( 0.000 3.005 0.000) 3.005 1.679 ( 0.000 -2.234 0.000) 2.234 1.815 ( 0.000 -4.591 0.000) 4.591 1.817 ( 0.000 -3.393 0.000) 3.393 1.864 ( 0.000 9.484 0.000) 9.484 1.872 ( 0.000 2.830 0.000) 2.830 1.965 ( 0.000 2.120 0.000) 2.120 1.997 ( 0.000 -6.319 0.000) 6.319 2.040 ( 0.000 7.228 0.000) 7.228 2.066 ( 0.000 5.856 0.000) 5.856 2.164 ( 0.000 3.028 0.000) 3.028 2.179 ( 0.000 -0.285 0.000) 0.285 2.183 ( 0.000 11.432 0.000) 11.432 2.200 ( 0.000 4.901 0.000) 4.901 2.269 ( 0.000 -6.380 0.000) 6.380 2.341 ( 0.000 -6.698 0.000) 6.698 2.343 ( 0.000 -11.086 0.000) 11.086 2.451 ( 0.000 -11.890 0.000) 11.890 2.797 ( 0.000 1.073 0.000) 1.073 2.853 ( 0.000 -4.224 0.000) 4.224 3.043 ( 0.000 -1.601 0.000) 1.601 3.062 ( 0.000 -3.040 0.000) 3.040 3.076 ( 0.000 0.878 0.000) 0.878 3.101 ( 0.000 -2.317 0.000) 2.317 3.152 ( 0.000 10.131 0.000) 10.131 3.176 ( 0.000 9.784 0.000) 9.784 3.356 ( 0.000 6.924 0.000) 6.924 3.375 ( 0.000 3.799 0.000) 3.799 3.377 ( 0.000 3.824 0.000) 3.824 3.518 ( 0.000 -7.117 0.000) 7.117 3.532 ( 0.000 4.258 0.000) 4.258 3.554 ( 0.000 3.472 0.000) 3.472 3.562 ( 0.000 -1.993 0.000) 1.993 3.563 ( 0.000 -3.390 0.000) 3.390 3.612 ( 0.000 -0.662 0.000) 0.662 3.615 ( 0.000 0.266 0.000) 0.266 3.638 ( 0.000 6.743 0.000) 6.743 3.701 ( 0.000 -0.479 0.000) 0.479 3.736 ( 0.000 0.612 0.000) 0.612 3.777 ( 0.000 0.004 0.000) 0.004 3.797 ( 0.000 -3.997 0.000) 3.997 3.798 ( 0.000 -1.589 0.000) 1.589 3.844 ( 0.000 1.156 0.000) 1.156 3.862 ( 0.000 -0.398 0.000) 0.398 3.951 ( 0.000 0.815 0.000) 0.815 3.953 ( 0.000 0.313 0.000) 0.313 3.960 ( 0.000 2.435 0.000) 2.435 3.969 ( 0.000 1.954 0.000) 1.954 4.024 ( 0.000 -2.649 0.000) 2.649 4.027 ( 0.000 -2.150 0.000) 2.150 4.090 ( 0.000 -1.478 0.000) 1.478 4.094 ( 0.000 -2.206 0.000) 2.206 4.166 ( 0.000 0.380 0.000) 0.380 4.189 ( 0.000 -1.998 0.000) 1.998 4.443 ( 0.000 2.081 0.000) 2.081 4.468 ( 0.000 0.680 0.000) 0.680 4.473 ( 0.000 -0.854 0.000) 0.854 4.481 ( 0.000 -0.635 0.000) 0.635 4.532 ( 0.000 2.393 0.000) 2.393 4.588 ( 0.000 -3.125 0.000) 3.125 ======================= Grid point 26 (17/36) ======================= q-point: ( 0.25 0.45 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 2.11e-04 2.11e-04 2.11e-04 2.11e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 6.24e-05 6.24e-05 6.24e-05 6.24e-05 4.65e-08 4.65e-08 4.65e-08 4.65e-08 Number of triplets: 44 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.223 ( 4.857 -0.589 0.000) 4.892 1.245 ( 6.879 -2.580 0.000) 7.347 1.299 ( -0.912 4.778 0.000) 4.864 1.377 ( -1.619 -2.802 0.000) 3.236 1.443 ( -1.824 3.758 0.000) 4.177 1.444 ( 2.211 3.795 0.000) 4.392 1.467 ( -0.548 1.031 0.000) 1.167 1.488 ( -2.727 -0.996 0.000) 2.903 1.567 ( 13.968 -0.966 0.000) 14.001 1.579 ( 6.583 -0.869 0.000) 6.640 1.659 ( 2.887 6.197 0.000) 6.836 1.663 ( 7.579 1.927 0.000) 7.820 1.715 ( 3.695 -1.116 0.000) 3.860 1.728 ( 3.581 2.322 0.000) 4.268 1.837 ( -1.095 11.379 0.000) 11.432 1.856 ( -1.567 0.389 0.000) 1.615 1.870 ( 5.122 -3.266 0.000) 6.075 1.892 ( 9.139 -5.527 0.000) 10.680 1.932 ( -2.347 2.733 0.000) 3.602 1.964 ( -2.994 -7.177 0.000) 7.777 1.986 ( -1.787 7.742 0.000) 7.945 2.031 ( -2.543 4.855 0.000) 5.481 2.186 ( 1.588 0.301 0.000) 1.616 2.190 ( 1.167 3.216 0.000) 3.421 2.202 ( 1.565 6.656 0.000) 6.838 2.232 ( 1.775 6.706 0.000) 6.937 2.305 ( 0.352 -8.719 0.000) 8.726 2.315 ( 0.081 -7.899 0.000) 7.900 2.328 ( -0.991 -6.264 0.000) 6.342 2.441 ( -0.898 -10.867 0.000) 10.904 2.773 ( -5.991 3.011 0.000) 6.705 2.824 ( -7.171 -1.342 0.000) 7.296 2.952 ( -8.062 -1.150 0.000) 8.144 3.002 ( -2.709 -0.405 0.000) 2.739 3.006 ( -6.871 -6.129 0.000) 9.207 3.016 ( -3.206 -1.474 0.000) 3.529 3.189 ( 2.520 8.148 0.000) 8.529 3.225 ( 3.624 7.164 0.000) 8.028 3.331 ( -3.747 6.587 0.000) 7.579 3.363 ( 0.685 6.925 0.000) 6.959 3.377 ( -0.585 2.760 0.000) 2.821 3.460 ( -6.526 7.418 0.000) 9.880 3.516 ( -0.205 -5.979 0.000) 5.982 3.539 ( -1.413 3.928 0.000) 4.175 3.557 ( -0.182 -2.015 0.000) 2.023 3.569 ( 0.316 -3.180 0.000) 3.195 3.581 ( -2.134 -4.072 0.000) 4.597 3.599 ( -1.236 -2.044 0.000) 2.389 3.632 ( -0.234 5.643 0.000) 5.648 3.690 ( -1.081 -0.371 0.000) 1.143 3.698 ( -5.570 2.629 0.000) 6.160 3.726 ( -6.437 0.586 0.000) 6.464 3.742 ( 0.553 0.806 0.000) 0.978 3.780 ( -1.717 0.980 0.000) 1.977 3.796 ( 0.123 -3.420 0.000) 3.422 3.829 ( -1.687 -2.684 0.000) 3.170 3.874 ( 1.314 -0.051 0.000) 1.315 3.881 ( 1.022 -0.515 0.000) 1.144 3.937 ( -1.175 0.602 0.000) 1.320 3.940 ( -1.126 0.243 0.000) 1.152 4.020 ( 2.690 -0.848 0.000) 2.821 4.034 ( 3.159 -2.085 0.000) 3.785 4.147 ( -1.782 0.235 0.000) 1.798 4.169 ( -1.901 -1.935 0.000) 2.712 4.368 ( 10.276 0.584 0.000) 10.293 4.382 ( 11.526 -0.701 0.000) 11.547 4.453 ( 1.143 2.564 0.000) 2.807 4.486 ( 0.543 1.244 0.000) 1.357 4.500 ( 3.212 -2.003 0.000) 3.785 4.506 ( -0.025 -0.419 0.000) 0.420 4.527 ( 1.066 2.355 0.000) 2.585 4.591 ( 0.613 -3.520 0.000) 3.573 ======================= Grid point 27 (18/36) ======================= q-point: (-0.50 0.45 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 2.11e-04 2.11e-04 2.11e-04 2.11e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 6.24e-05 6.24e-05 6.24e-05 6.24e-05 4.65e-08 4.65e-08 4.65e-08 4.65e-08 Number of triplets: 34 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.268 ( -1.518 1.676 0.000) 2.261 1.268 ( 1.518 1.676 0.000) 2.261 1.324 ( -2.585 -3.474 0.000) 4.330 1.324 ( 2.585 -3.474 0.000) 4.330 1.446 ( -0.997 1.811 0.000) 2.067 1.446 ( 0.997 1.811 0.000) 2.067 1.463 ( -0.109 0.275 0.000) 0.296 1.463 ( 0.109 0.275 0.000) 0.296 1.658 ( -2.759 6.170 0.000) 6.759 1.658 ( 2.759 6.170 0.000) 6.759 1.743 ( -1.219 2.545 0.000) 2.822 1.743 ( 1.219 2.545 0.000) 2.822 1.789 ( -5.091 -1.228 0.000) 5.237 1.789 ( 5.091 -1.228 0.000) 5.237 1.848 ( -2.594 3.221 0.000) 4.136 1.848 ( 2.594 3.221 0.000) 4.136 1.892 ( -0.880 -2.362 0.000) 2.521 1.892 ( 0.880 -2.362 0.000) 2.521 1.929 ( -2.921 5.774 0.000) 6.471 1.929 ( 2.921 5.774 0.000) 6.471 2.182 ( -5.126 2.015 0.000) 5.507 2.182 ( 5.126 2.015 0.000) 5.507 2.217 ( -0.176 2.894 0.000) 2.900 2.217 ( 0.176 2.894 0.000) 2.900 2.268 ( -1.102 -7.100 0.000) 7.185 2.268 ( 1.102 -7.100 0.000) 7.185 2.299 ( -14.138 -5.719 0.000) 15.251 2.299 ( 14.138 -5.719 0.000) 15.251 2.426 ( -18.515 1.279 0.000) 18.559 2.426 ( 18.515 1.279 0.000) 18.559 2.454 ( -9.847 -2.669 0.000) 10.202 2.454 ( 9.847 -2.669 0.000) 10.202 2.943 ( -2.649 -1.377 0.000) 2.986 2.943 ( 2.649 -1.377 0.000) 2.986 2.963 ( -1.351 -3.518 0.000) 3.768 2.963 ( 1.351 -3.518 0.000) 3.768 3.250 ( -3.380 8.139 0.000) 8.813 3.250 ( 3.380 8.139 0.000) 8.813 3.311 ( -4.536 4.511 0.000) 6.397 3.311 ( 4.536 4.511 0.000) 6.397 3.383 ( -1.157 7.190 0.000) 7.282 3.383 ( 1.157 7.190 0.000) 7.282 3.515 ( -0.400 -2.221 0.000) 2.257 3.515 ( 0.400 -2.221 0.000) 2.257 3.558 ( -0.356 -2.284 0.000) 2.311 3.558 ( 0.356 -2.284 0.000) 2.311 3.578 ( -0.643 -3.209 0.000) 3.273 3.578 ( 0.643 -3.209 0.000) 3.273 3.642 ( -1.314 3.451 0.000) 3.692 3.642 ( 1.314 3.451 0.000) 3.692 3.670 ( -0.215 0.818 0.000) 0.846 3.670 ( 0.215 0.818 0.000) 0.846 3.758 ( -0.910 0.884 0.000) 1.269 3.758 ( 0.910 0.884 0.000) 1.269 3.806 ( -0.808 -2.913 0.000) 3.023 3.806 ( 0.808 -2.913 0.000) 3.023 3.907 ( -1.600 0.257 0.000) 1.621 3.907 ( 1.600 0.257 0.000) 1.621 3.911 ( -1.541 -0.070 0.000) 1.543 3.911 ( 1.541 -0.070 0.000) 1.543 4.090 ( -3.406 -0.094 0.000) 3.407 4.090 ( 3.406 -0.094 0.000) 3.407 4.110 ( -3.538 -1.955 0.000) 4.043 4.110 ( 3.538 -1.955 0.000) 4.043 4.471 ( -1.634 1.221 0.000) 2.039 4.471 ( 1.634 1.221 0.000) 2.039 4.474 ( -2.015 1.229 0.000) 2.360 4.474 ( 2.015 1.229 0.000) 2.360 4.536 ( -2.331 1.083 0.000) 2.570 4.536 ( 2.331 1.083 0.000) 2.570 4.587 ( -2.366 -3.243 0.000) 4.015 4.587 ( 2.366 -3.243 0.000) 4.015 ======================= Grid point 55 (19/36) ======================= q-point: ( 0.00 0.00 0.33) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 2.11e-04 2.11e-04 2.11e-04 2.11e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 6.24e-05 6.24e-05 6.24e-05 6.24e-05 4.65e-08 4.65e-08 4.65e-08 4.65e-08 Number of triplets: 36 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.308 ( 0.000 0.000 12.173) 12.173 0.479 ( 0.000 0.000 19.898) 19.898 0.522 ( 0.000 0.000 -4.260) 4.260 0.581 ( 0.000 0.000 20.184) 20.184 0.743 ( 0.000 0.000 9.095) 9.095 0.830 ( 0.000 0.000 -4.923) 4.923 0.873 ( 0.000 0.000 -13.300) 13.300 1.119 ( 0.000 0.000 -10.572) 10.572 1.198 ( 0.000 0.000 1.424) 1.424 1.226 ( 0.000 0.000 0.400) 0.400 1.255 ( 0.000 0.000 -2.541) 2.541 1.337 ( 0.000 0.000 0.833) 0.833 1.367 ( 0.000 0.000 2.459) 2.459 1.424 ( 0.000 0.000 -2.158) 2.158 1.425 ( 0.000 0.000 -6.636) 6.636 1.481 ( 0.000 0.000 -6.074) 6.074 1.541 ( 0.000 0.000 2.111) 2.111 1.564 ( 0.000 0.000 7.223) 7.223 1.570 ( 0.000 0.000 -0.513) 0.513 1.731 ( 0.000 0.000 -1.479) 1.479 1.785 ( 0.000 0.000 -0.051) 0.051 1.840 ( 0.000 0.000 -10.197) 10.197 1.970 ( 0.000 0.000 4.093) 4.093 2.030 ( 0.000 0.000 -1.542) 1.542 2.094 ( 0.000 0.000 3.516) 3.516 2.162 ( 0.000 0.000 -2.077) 2.077 2.349 ( 0.000 0.000 7.178) 7.178 2.412 ( 0.000 0.000 2.269) 2.269 2.449 ( 0.000 0.000 -1.659) 1.659 2.477 ( 0.000 0.000 -2.860) 2.860 2.631 ( 0.000 0.000 9.016) 9.016 2.693 ( 0.000 0.000 2.486) 2.486 2.721 ( 0.000 0.000 -2.150) 2.150 2.830 ( 0.000 0.000 -4.441) 4.441 2.965 ( 0.000 0.000 0.150) 0.150 2.971 ( 0.000 0.000 -0.295) 0.295 3.175 ( 0.000 0.000 1.102) 1.102 3.191 ( 0.000 0.000 -0.065) 0.065 3.226 ( 0.000 0.000 -1.037) 1.037 3.275 ( 0.000 0.000 -4.757) 4.757 3.369 ( 0.000 0.000 0.214) 0.214 3.372 ( 0.000 0.000 -0.204) 0.204 3.404 ( 0.000 0.000 -0.118) 0.118 3.405 ( 0.000 0.000 0.322) 0.322 3.424 ( 0.000 0.000 -1.337) 1.337 3.430 ( 0.000 0.000 -1.308) 1.308 3.464 ( 0.000 0.000 1.808) 1.808 3.507 ( 0.000 0.000 -1.761) 1.761 3.528 ( 0.000 0.000 0.927) 0.927 3.550 ( 0.000 0.000 -0.962) 0.962 3.598 ( 0.000 0.000 0.996) 0.996 3.617 ( 0.000 0.000 -0.597) 0.597 3.621 ( 0.000 0.000 3.501) 3.501 3.679 ( 0.000 0.000 -1.479) 1.479 3.773 ( 0.000 0.000 2.872) 2.872 3.808 ( 0.000 0.000 -0.432) 0.432 3.832 ( 0.000 0.000 1.021) 1.021 3.891 ( 0.000 0.000 -3.276) 3.276 4.062 ( 0.000 0.000 1.332) 1.332 4.077 ( 0.000 0.000 0.600) 0.600 4.108 ( 0.000 0.000 -0.583) 0.583 4.120 ( 0.000 0.000 -1.141) 1.141 4.164 ( 0.000 0.000 1.292) 1.292 4.208 ( 0.000 0.000 -2.474) 2.474 4.352 ( 0.000 0.000 7.091) 7.091 4.476 ( 0.000 0.000 3.457) 3.457 4.489 ( 0.000 0.000 -2.814) 2.814 4.523 ( 0.000 0.000 -2.557) 2.557 4.530 ( 0.000 0.000 0.760) 0.760 4.578 ( 0.000 0.000 -2.075) 2.075 4.805 ( 0.000 0.000 0.854) 0.854 4.836 ( 0.000 0.000 -1.707) 1.707 ======================= Grid point 56 (20/36) ======================= q-point: ( 0.25 0.00 0.33) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 2.11e-04 2.11e-04 2.11e-04 2.11e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 6.24e-05 6.24e-05 6.24e-05 6.24e-05 4.65e-08 4.65e-08 4.65e-08 4.65e-08 Number of triplets: 36 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.404 ( 2.473 0.000 11.119) 11.390 0.600 ( 9.986 0.000 14.434) 17.552 0.667 ( 1.511 0.000 -7.971) 8.113 0.702 ( -1.905 0.000 6.710) 6.975 0.812 ( 6.103 0.000 -5.696) 8.348 0.910 ( 13.438 0.000 7.799) 15.537 0.915 ( 2.989 0.000 -11.161) 11.554 1.115 ( -7.584 0.000 2.747) 8.066 1.127 ( 1.924 0.000 -4.096) 4.525 1.205 ( -4.676 0.000 -5.315) 7.079 1.254 ( 2.588 0.000 7.430) 7.868 1.341 ( 2.094 0.000 3.377) 3.974 1.393 ( 1.639 0.000 2.567) 3.045 1.424 ( 2.436 0.000 -6.292) 6.747 1.435 ( 0.423 0.000 0.207) 0.471 1.496 ( 0.780 0.000 -2.563) 2.679 1.539 ( -0.070 0.000 0.355) 0.362 1.562 ( -0.678 0.000 -0.967) 1.181 1.615 ( 6.564 0.000 -0.983) 6.637 1.750 ( 0.218 0.000 -8.522) 8.525 1.897 ( 10.732 0.000 0.948) 10.774 1.920 ( 9.791 0.000 0.237) 9.794 2.038 ( 5.342 0.000 1.366) 5.514 2.070 ( 3.340 0.000 -2.260) 4.033 2.142 ( 4.200 0.000 3.258) 5.316 2.208 ( 4.056 0.000 -2.148) 4.590 2.333 ( -3.677 0.000 2.683) 4.552 2.359 ( -5.757 0.000 0.090) 5.758 2.363 ( -4.188 0.000 2.420) 4.837 2.428 ( -4.274 0.000 -2.657) 5.032 2.594 ( -3.976 0.000 5.236) 6.575 2.672 ( -1.139 0.000 6.479) 6.578 2.678 ( -3.697 0.000 -0.650) 3.754 2.784 ( 1.072 0.000 -3.471) 3.632 2.989 ( -19.389 0.000 2.933) 19.610 2.999 ( 2.902 0.000 0.337) 2.921 3.009 ( 3.149 0.000 -0.500) 3.189 3.125 ( -14.151 0.000 -7.782) 16.149 3.143 ( -2.676 0.000 1.004) 2.858 3.160 ( -2.698 0.000 -0.315) 2.716 3.384 ( 1.212 0.000 0.080) 1.215 3.387 ( 1.011 0.000 0.045) 1.012 3.407 ( 0.101 0.000 0.398) 0.411 3.411 ( 0.332 0.000 0.750) 0.821 3.428 ( -0.250 0.000 -1.054) 1.084 3.431 ( -0.273 0.000 -0.770) 0.817 3.470 ( -1.159 0.000 1.325) 1.761 3.499 ( -1.397 0.000 -1.059) 1.753 3.540 ( 1.087 0.000 0.558) 1.221 3.554 ( 0.427 0.000 -0.655) 0.782 3.559 ( -3.657 0.000 1.257) 3.867 3.581 ( -3.015 0.000 -0.146) 3.018 3.590 ( -0.696 0.000 0.780) 1.046 3.605 ( -1.045 0.000 -0.498) 1.158 3.663 ( -3.292 0.000 4.819) 5.836 3.760 ( -6.159 0.000 -3.208) 6.944 3.893 ( 3.744 0.000 2.135) 4.310 3.967 ( 4.243 0.000 -4.151) 5.936 4.014 ( -2.442 0.000 2.285) 3.345 4.047 ( -1.983 0.000 -0.470) 2.038 4.077 ( 0.079 0.000 0.947) 0.950 4.102 ( -0.855 0.000 -0.844) 1.201 4.166 ( 0.261 0.000 0.850) 0.890 4.201 ( -0.759 0.000 -1.999) 2.139 4.464 ( 0.744 0.000 2.258) 2.378 4.497 ( 2.377 0.000 0.129) 2.381 4.534 ( 3.433 0.000 0.996) 3.575 4.566 ( 3.307 0.000 -1.826) 3.777 4.671 ( 8.774 0.000 1.891) 8.976 4.724 ( 11.138 0.000 -2.275) 11.368 4.815 ( 1.288 0.000 3.545) 3.772 4.960 ( 3.999 0.000 -9.584) 10.385 ======================= Grid point 57 (21/36) ======================= q-point: (-0.50 0.00 0.33) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 2.11e-04 2.11e-04 2.11e-04 2.11e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 6.24e-05 6.24e-05 6.24e-05 6.24e-05 4.65e-08 4.65e-08 4.65e-08 4.65e-08 Number of triplets: 30 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.502 ( -7.837 0.000 -1.162) 7.923 0.502 ( 7.837 0.000 -1.162) 7.923 0.791 ( -4.750 0.000 -3.553) 5.932 0.791 ( 4.750 0.000 -3.553) 5.932 0.835 ( -10.663 0.000 5.894) 12.183 0.835 ( 10.663 0.000 5.894) 12.183 1.089 ( -5.216 0.000 -6.642) 8.445 1.089 ( 5.216 0.000 -6.642) 8.445 1.111 ( -5.027 0.000 3.602) 6.184 1.111 ( 5.027 0.000 3.602) 6.184 1.323 ( -4.921 0.000 1.732) 5.217 1.323 ( 4.921 0.000 1.732) 5.217 1.426 ( -1.246 0.000 2.429) 2.730 1.426 ( 1.246 0.000 2.429) 2.730 1.492 ( -1.934 0.000 2.559) 3.207 1.492 ( 1.934 0.000 2.559) 3.207 1.546 ( -0.721 0.000 -1.363) 1.542 1.546 ( 0.721 0.000 -1.363) 1.542 1.741 ( -2.829 0.000 -4.992) 5.738 1.741 ( 2.829 0.000 -4.992) 5.738 2.123 ( -5.850 0.000 -1.578) 6.059 2.123 ( 5.850 0.000 -1.578) 6.059 2.140 ( -0.093 0.000 -2.406) 2.407 2.140 ( 0.093 0.000 -2.406) 2.407 2.250 ( -5.275 0.000 2.508) 5.841 2.250 ( 5.275 0.000 2.508) 5.841 2.319 ( -5.229 0.000 -2.074) 5.625 2.319 ( 5.229 0.000 -2.074) 5.625 2.362 ( -10.542 0.000 1.835) 10.701 2.362 ( 10.542 0.000 1.835) 10.701 2.437 ( -13.349 0.000 1.576) 13.442 2.437 ( 13.349 0.000 1.576) 13.442 2.688 ( -3.039 0.000 6.670) 7.330 2.688 ( 3.039 0.000 6.670) 7.330 2.854 ( -6.935 0.000 -5.975) 9.154 2.854 ( 6.935 0.000 -5.975) 9.154 3.066 ( -1.960 0.000 0.127) 1.964 3.066 ( 1.960 0.000 0.127) 1.964 3.094 ( -2.136 0.000 0.012) 2.136 3.094 ( 2.136 0.000 0.012) 2.136 3.400 ( -0.230 0.000 0.056) 0.236 3.400 ( 0.230 0.000 0.056) 0.236 3.416 ( -0.840 0.000 -0.150) 0.853 3.416 ( 0.840 0.000 -0.150) 0.853 3.421 ( -0.916 0.000 0.474) 1.032 3.421 ( 0.916 0.000 0.474) 1.032 3.452 ( -1.786 0.000 -1.020) 2.057 3.452 ( 1.786 0.000 -1.020) 2.057 3.559 ( -0.797 0.000 0.406) 0.895 3.559 ( 0.797 0.000 0.406) 0.895 3.563 ( -0.341 0.000 0.058) 0.346 3.563 ( 0.341 0.000 0.058) 0.346 3.580 ( -0.672 0.000 -0.053) 0.675 3.580 ( 0.672 0.000 -0.053) 0.675 3.651 ( -2.774 0.000 0.453) 2.811 3.651 ( 2.774 0.000 0.453) 2.811 3.965 ( -2.626 0.000 2.514) 3.636 3.965 ( 2.626 0.000 2.514) 3.636 4.018 ( -1.258 0.000 -1.496) 1.955 4.018 ( 1.258 0.000 -1.496) 1.955 4.088 ( -0.702 0.000 0.197) 0.729 4.088 ( 0.702 0.000 0.197) 0.729 4.180 ( -1.050 0.000 -1.033) 1.473 4.180 ( 1.050 0.000 -1.033) 1.473 4.488 ( -1.337 0.000 2.138) 2.521 4.488 ( 1.337 0.000 2.138) 2.521 4.586 ( -1.321 0.000 -2.952) 3.234 4.586 ( 1.321 0.000 -2.952) 3.234 4.814 ( -3.029 0.000 4.219) 5.194 4.814 ( 3.029 0.000 4.219) 5.194 4.925 ( -6.395 0.000 -4.834) 8.016 4.925 ( 6.395 0.000 -4.834) 8.016 ======================= Grid point 60 (22/36) ======================= q-point: ( 0.00 0.09 0.33) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 2.11e-04 2.11e-04 2.11e-04 2.11e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 6.24e-05 6.24e-05 6.24e-05 6.24e-05 4.65e-08 4.65e-08 4.65e-08 4.65e-08 Number of triplets: 51 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.370 ( 0.000 8.695 9.145) 12.618 0.453 ( 0.000 10.918 7.322) 13.146 0.623 ( 0.000 7.248 -5.262) 8.957 0.751 ( 0.000 -4.393 -17.215) 17.767 0.831 ( 0.000 11.706 4.652) 12.596 0.939 ( 0.000 7.201 -4.953) 8.740 0.989 ( 0.000 19.848 15.545) 25.211 1.134 ( 0.000 -1.263 7.917) 8.017 1.168 ( 0.000 -4.068 -3.352) 5.271 1.181 ( 0.000 -3.241 3.290) 4.618 1.276 ( 0.000 0.053 -1.500) 1.501 1.344 ( 0.000 9.070 0.920) 9.117 1.400 ( 0.000 8.152 -4.744) 9.432 1.423 ( 0.000 1.427 -3.637) 3.907 1.428 ( 0.000 0.152 1.046) 1.057 1.514 ( 0.000 3.953 -4.323) 5.858 1.603 ( 0.000 2.990 -0.632) 3.056 1.615 ( 0.000 4.591 -1.042) 4.708 1.747 ( 0.000 8.864 2.376) 9.177 1.761 ( 0.000 2.041 0.119) 2.045 1.795 ( 0.000 2.310 0.906) 2.482 1.865 ( 0.000 1.963 -4.830) 5.214 2.071 ( 0.000 9.806 3.500) 10.412 2.119 ( 0.000 3.272 0.106) 3.273 2.149 ( 0.000 10.118 -0.554) 10.133 2.187 ( 0.000 2.675 -0.414) 2.706 2.317 ( 0.000 -1.557 4.997) 5.234 2.343 ( 0.000 -3.115 0.739) 3.201 2.454 ( 0.000 -2.244 -2.386) 3.275 2.482 ( 0.000 0.492 -3.296) 3.333 2.566 ( 0.000 -6.527 4.634) 8.005 2.645 ( 0.000 -7.080 -2.768) 7.602 2.704 ( 0.000 3.907 4.326) 5.829 2.747 ( 0.000 2.087 1.407) 2.517 3.033 ( 0.000 3.024 0.026) 3.025 3.042 ( 0.000 5.078 -0.520) 5.104 3.132 ( 0.000 -1.029 3.632) 3.775 3.198 ( 0.000 1.362 -1.439) 1.982 3.264 ( 0.000 -0.814 1.661) 1.850 3.297 ( 0.000 1.550 -0.717) 1.708 3.334 ( 0.000 -3.243 -1.265) 3.481 3.350 ( 0.000 1.276 -1.495) 1.966 3.403 ( 0.000 -2.439 -0.503) 2.490 3.407 ( 0.000 -1.011 -0.723) 1.243 3.505 ( 0.000 7.195 0.160) 7.196 3.509 ( 0.000 6.327 -0.097) 6.328 3.527 ( 0.000 1.405 -0.523) 1.500 3.539 ( 0.000 3.550 -1.959) 4.055 3.569 ( 0.000 3.325 0.376) 3.347 3.580 ( 0.000 3.937 -0.449) 3.963 3.614 ( 0.000 1.162 2.281) 2.560 3.642 ( 0.000 2.733 0.595) 2.797 3.659 ( 0.000 2.074 0.748) 2.204 3.685 ( 0.000 0.617 -1.498) 1.620 3.801 ( 0.000 -0.761 0.785) 1.093 3.812 ( 0.000 -1.031 -0.238) 1.058 3.910 ( 0.000 2.686 2.958) 3.996 4.028 ( 0.000 5.531 -3.935) 6.788 4.058 ( 0.000 -0.103 -1.537) 1.540 4.067 ( 0.000 -0.735 0.328) 0.805 4.092 ( 0.000 -1.338 -0.294) 1.369 4.105 ( 0.000 -0.860 -0.740) 1.135 4.218 ( 0.000 0.820 -1.354) 1.583 4.240 ( 0.000 8.468 -5.943) 10.345 4.301 ( 0.000 -4.675 6.691) 8.163 4.449 ( 0.000 -2.557 3.157) 4.062 4.451 ( 0.000 -4.863 -5.327) 7.213 4.499 ( 0.000 -1.929 -0.917) 2.136 4.520 ( 0.000 -0.764 0.217) 0.794 4.537 ( 0.000 -3.145 -1.142) 3.345 4.727 ( 0.000 -6.657 0.145) 6.659 4.731 ( 0.000 -6.912 -0.045) 6.912 ======================= Grid point 61 (23/36) ======================= q-point: ( 0.25 0.09 0.33) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 2.11e-04 2.11e-04 2.11e-04 2.11e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 6.24e-05 6.24e-05 6.24e-05 6.24e-05 4.65e-08 4.65e-08 4.65e-08 4.65e-08 Number of triplets: 66 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.473 ( 7.428 8.051 4.443) 11.821 0.616 ( 0.079 9.651 6.531) 11.653 0.713 ( 3.143 -0.159 -9.287) 9.806 0.788 ( 2.339 9.569 -2.084) 10.069 0.883 ( 1.556 7.014 0.189) 7.187 0.971 ( 6.170 2.338 -6.637) 9.359 1.007 ( -1.732 2.329 3.203) 4.322 1.085 ( -4.785 1.522 -1.221) 5.167 1.167 ( 5.847 6.070 9.138) 12.431 1.218 ( 6.823 2.982 7.516) 10.580 1.322 ( 3.266 0.798 -0.223) 3.369 1.384 ( -2.293 -0.062 -1.785) 2.907 1.409 ( -0.055 6.619 -3.287) 7.391 1.431 ( 4.084 8.476 -2.037) 9.626 1.485 ( 4.485 3.215 -0.465) 5.538 1.543 ( 0.534 5.353 -1.796) 5.671 1.597 ( 0.273 5.334 0.800) 5.400 1.656 ( 5.796 3.806 -4.278) 8.147 1.737 ( -0.456 9.759 3.058) 10.237 1.819 ( 1.758 4.743 -3.805) 6.329 1.905 ( 10.042 1.069 0.276) 10.103 1.910 ( 9.022 -0.696 0.306) 9.054 2.059 ( 0.904 3.002 3.224) 4.497 2.107 ( -0.548 4.271 -1.227) 4.477 2.200 ( 3.688 3.396 0.381) 5.028 2.229 ( 0.410 1.435 2.518) 2.927 2.258 ( -3.561 -0.552 -1.765) 4.013 2.295 ( -1.794 -2.478 -2.305) 3.831 2.402 ( -2.700 -0.612 2.374) 3.646 2.454 ( -3.657 3.297 -1.599) 5.178 2.629 ( 3.500 -2.285 2.739) 4.998 2.661 ( -2.983 3.112 2.905) 5.198 2.697 ( 2.083 -1.993 -0.488) 2.924 2.719 ( -0.774 -0.094 -0.828) 1.138 2.950 ( -14.478 -0.727 4.250) 15.106 3.047 ( -1.430 3.072 -2.036) 3.953 3.083 ( -0.420 4.453 0.646) 4.519 3.135 ( -11.252 1.193 -4.801) 12.292 3.178 ( -3.457 2.472 1.172) 4.409 3.205 ( -5.441 2.954 -0.669) 6.227 3.331 ( 1.141 -3.394 1.479) 3.874 3.356 ( 0.916 -2.546 -0.578) 2.766 3.387 ( -0.975 -2.368 0.574) 2.624 3.403 ( -0.574 -1.232 -0.523) 1.456 3.500 ( -0.343 4.597 -0.269) 4.618 3.511 ( -0.077 6.577 -0.580) 6.603 3.525 ( -2.200 2.070 -0.511) 3.063 3.536 ( -0.573 3.338 -0.971) 3.523 3.559 ( -1.993 2.320 0.030) 3.059 3.562 ( -2.614 0.073 0.067) 2.616 3.594 ( 1.062 4.078 0.380) 4.231 3.595 ( 1.182 4.333 0.280) 4.500 3.614 ( -1.410 0.359 0.752) 1.638 3.629 ( -1.583 1.545 -0.257) 2.227 3.767 ( -5.013 2.805 1.429) 5.919 3.790 ( -4.740 5.121 -0.535) 6.999 3.890 ( 2.332 -0.029 3.008) 3.806 3.983 ( -1.180 1.014 -3.937) 4.233 3.996 ( -2.476 -1.625 1.995) 3.571 4.036 ( -2.108 -1.175 -0.896) 2.574 4.071 ( 0.261 -0.336 0.948) 1.040 4.091 ( -0.392 -0.724 -0.537) 0.983 4.194 ( -1.004 3.122 -0.754) 3.365 4.209 ( -0.846 0.994 -1.591) 2.058 4.441 ( 0.425 -2.154 1.834) 2.861 4.461 ( 2.817 -3.491 0.525) 4.517 4.495 ( 3.469 -3.592 1.286) 5.157 4.532 ( 2.444 -3.146 -1.908) 4.417 4.636 ( 7.849 -3.018 1.206) 8.495 4.675 ( 10.632 -4.353 -1.734) 11.619 4.751 ( 2.429 -5.378 2.811) 6.536 4.862 ( 5.400 -7.335 -6.667) 11.288 ======================= Grid point 62 (24/36) ======================= q-point: (-0.50 0.09 0.33) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 2.11e-04 2.11e-04 2.11e-04 2.11e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 6.24e-05 6.24e-05 6.24e-05 6.24e-05 4.65e-08 4.65e-08 4.65e-08 4.65e-08 Number of triplets: 50 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.572 ( -2.061 7.894 -0.636) 8.184 0.572 ( 2.061 7.894 -0.636) 8.184 0.773 ( -4.056 4.097 -1.237) 5.896 0.773 ( 4.056 4.097 -1.237) 5.896 0.922 ( -3.179 3.977 3.523) 6.191 0.922 ( 3.179 3.977 3.523) 6.191 1.035 ( -0.969 2.394 -3.080) 4.019 1.035 ( 0.969 2.394 -3.080) 4.019 1.281 ( -4.160 3.317 1.134) 5.440 1.281 ( 4.160 3.317 1.134) 5.440 1.353 ( -3.994 5.092 -0.855) 6.528 1.353 ( 3.994 5.092 -0.855) 6.528 1.471 ( -3.611 3.778 0.274) 5.233 1.471 ( 3.611 3.778 0.274) 5.233 1.516 ( -1.588 7.026 0.003) 7.203 1.516 ( 1.588 7.026 0.003) 7.203 1.674 ( -4.057 8.265 2.899) 9.652 1.674 ( 4.057 8.265 2.899) 9.652 1.787 ( -3.788 4.055 -2.575) 6.117 1.787 ( 3.788 4.055 -2.575) 6.117 2.099 ( -4.896 -0.841 0.232) 4.973 2.099 ( 4.896 -0.841 0.232) 4.973 2.127 ( -0.774 -0.617 -2.364) 2.563 2.127 ( 0.774 -0.617 -2.364) 2.563 2.239 ( -6.535 0.169 0.159) 6.539 2.239 ( 6.535 0.169 0.159) 6.539 2.292 ( -4.497 -0.673 -0.744) 4.608 2.292 ( 4.497 -0.673 -0.744) 4.608 2.435 ( -6.992 3.652 1.652) 8.060 2.435 ( 6.992 3.652 1.652) 8.060 2.484 ( -0.725 4.375 1.515) 4.687 2.484 ( 0.725 4.375 1.515) 4.687 2.704 ( -2.497 1.343 3.699) 4.661 2.704 ( 2.497 1.343 3.699) 4.661 2.819 ( -7.907 -2.907 -4.459) 9.532 2.819 ( 7.907 -2.907 -4.459) 9.532 3.108 ( -1.103 3.190 -0.189) 3.380 3.108 ( 1.103 3.190 -0.189) 3.380 3.128 ( -0.847 3.028 0.390) 3.169 3.128 ( 0.847 3.028 0.390) 3.169 3.361 ( -1.248 -2.979 1.140) 3.426 3.361 ( 1.248 -2.979 1.140) 3.426 3.380 ( -1.081 -1.330 -0.030) 1.714 3.380 ( 1.081 -1.330 -0.030) 1.714 3.501 ( -0.645 2.562 -1.405) 2.992 3.501 ( 0.645 2.562 -1.405) 2.992 3.507 ( -0.426 3.343 -1.309) 3.615 3.507 ( 0.426 3.343 -1.309) 3.615 3.550 ( -0.319 2.433 0.401) 2.487 3.550 ( 0.319 2.433 0.401) 2.487 3.603 ( -0.633 0.777 0.098) 1.007 3.603 ( 0.633 0.777 0.098) 1.007 3.638 ( -2.002 4.761 1.051) 5.271 3.638 ( 2.002 4.761 1.051) 5.271 3.687 ( -2.765 5.755 0.280) 6.390 3.687 ( 2.765 5.755 0.280) 6.390 3.948 ( -2.386 -1.710 2.348) 3.759 3.948 ( 2.386 -1.710 2.348) 3.759 4.001 ( -1.461 -1.821 -1.705) 2.892 4.001 ( 1.461 -1.821 -1.705) 2.892 4.081 ( -0.585 -0.490 0.551) 0.942 4.081 ( 0.585 -0.490 0.551) 0.942 4.193 ( -0.565 1.292 -1.124) 1.803 4.193 ( 0.565 1.292 -1.124) 1.803 4.456 ( -0.889 -2.957 1.803) 3.575 4.456 ( 0.889 -2.957 1.803) 3.575 4.547 ( -0.970 -3.529 -2.274) 4.309 4.547 ( 0.970 -3.529 -2.274) 4.309 4.764 ( -2.426 -4.318 3.477) 6.051 4.764 ( 2.426 -4.318 3.477) 6.051 4.862 ( -5.018 -5.343 -4.059) 8.379 4.862 ( 5.018 -5.343 -4.059) 8.379 ======================= Grid point 65 (25/36) ======================= q-point: ( 0.00 0.18 0.33) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 2.11e-04 2.11e-04 2.11e-04 2.11e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 6.24e-05 6.24e-05 6.24e-05 6.24e-05 4.65e-08 4.65e-08 4.65e-08 4.65e-08 Number of triplets: 51 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.669 ( 0.000 10.423 1.958) 10.605 0.720 ( 0.000 20.002 -6.748) 21.110 0.780 ( 0.000 9.323 -3.019) 9.800 0.782 ( 0.000 7.753 -7.958) 11.110 1.093 ( 0.000 3.749 -0.512) 3.784 1.098 ( 0.000 1.450 -0.722) 1.620 1.138 ( 0.000 14.743 0.668) 14.758 1.146 ( 0.000 10.345 0.343) 10.351 1.192 ( 0.000 7.802 5.637) 9.625 1.311 ( 0.000 4.737 -0.390) 4.753 1.400 ( 0.000 0.700 5.992) 6.033 1.427 ( 0.000 2.299 -0.853) 2.452 1.446 ( 0.000 11.707 7.994) 14.176 1.521 ( 0.000 3.916 1.317) 4.132 1.595 ( 0.000 3.210 -1.877) 3.718 1.611 ( 0.000 6.344 -3.317) 7.159 1.685 ( 0.000 4.247 1.898) 4.652 1.742 ( 0.000 9.792 -3.234) 10.313 1.786 ( 0.000 0.921 0.795) 1.217 1.809 ( 0.000 2.926 -1.008) 3.095 1.917 ( 0.000 3.202 2.966) 4.365 1.952 ( 0.000 9.303 0.538) 9.318 2.214 ( 0.000 1.799 -2.338) 2.951 2.238 ( 0.000 2.465 -0.816) 2.596 2.272 ( 0.000 -0.090 -0.993) 0.997 2.285 ( 0.000 -1.737 0.658) 1.857 2.323 ( 0.000 5.435 -1.277) 5.583 2.324 ( 0.000 0.030 -1.887) 1.887 2.448 ( 0.000 5.093 1.000) 5.190 2.459 ( 0.000 9.623 0.239) 9.626 2.487 ( 0.000 -5.212 1.702) 5.483 2.566 ( 0.000 3.863 -4.302) 5.782 2.809 ( 0.000 5.107 3.181) 6.017 2.846 ( 0.000 3.537 0.555) 3.581 3.053 ( 0.000 1.088 4.274) 4.411 3.125 ( 0.000 2.359 -1.310) 2.698 3.161 ( 0.000 1.418 0.526) 1.512 3.190 ( 0.000 -3.273 -1.363) 3.546 3.200 ( 0.000 -3.073 1.229) 3.310 3.262 ( 0.000 -3.139 -3.896) 5.003 3.298 ( 0.000 -0.915 3.606) 3.720 3.330 ( 0.000 -3.680 1.148) 3.855 3.411 ( 0.000 3.066 -1.533) 3.428 3.423 ( 0.000 2.688 -2.153) 3.443 3.530 ( 0.000 -0.974 -0.360) 1.039 3.539 ( 0.000 -2.247 -1.994) 3.004 3.628 ( 0.000 3.073 0.109) 3.075 3.634 ( 0.000 3.557 -0.431) 3.583 3.670 ( 0.000 3.952 0.281) 3.962 3.671 ( 0.000 2.073 0.393) 2.110 3.677 ( 0.000 7.439 0.410) 7.450 3.694 ( 0.000 5.716 -0.234) 5.721 3.717 ( 0.000 2.418 -0.442) 2.458 3.721 ( 0.000 3.788 -0.183) 3.793 3.773 ( 0.000 -1.708 0.352) 1.744 3.782 ( 0.000 -1.755 -0.367) 1.793 3.959 ( 0.000 0.211 3.956) 3.961 4.019 ( 0.000 -3.213 -1.468) 3.533 4.043 ( 0.000 -0.216 0.698) 0.730 4.059 ( 0.000 -0.735 -0.546) 0.915 4.077 ( 0.000 -0.777 1.311) 1.524 4.094 ( 0.000 -1.887 -0.174) 1.895 4.156 ( 0.000 -4.534 6.800) 8.173 4.280 ( 0.000 2.906 1.351) 3.204 4.292 ( 0.000 -6.587 -2.921) 7.205 4.367 ( 0.000 0.774 -5.307) 5.363 4.389 ( 0.000 -2.866 1.483) 3.227 4.420 ( 0.000 -5.009 -1.090) 5.126 4.504 ( 0.000 -0.772 0.083) 0.777 4.507 ( 0.000 -0.538 -0.088) 0.546 4.586 ( 0.000 -6.148 0.879) 6.211 4.640 ( 0.000 -1.848 -4.271) 4.654 ======================= Grid point 66 (26/36) ======================= q-point: ( 0.25 0.18 0.33) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 2.11e-04 2.11e-04 2.11e-04 2.11e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 6.24e-05 6.24e-05 6.24e-05 6.24e-05 4.65e-08 4.65e-08 4.65e-08 4.65e-08 Number of triplets: 66 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.772 ( 2.481 17.701 -3.090) 18.139 0.788 ( 3.566 11.397 -5.431) 13.119 0.893 ( 7.819 12.536 3.534) 15.192 0.979 ( 1.700 7.048 -2.369) 7.627 1.021 ( 3.566 6.182 1.115) 7.224 1.089 ( 0.230 9.050 -0.567) 9.071 1.130 ( 1.584 5.762 -3.034) 6.702 1.137 ( -1.300 13.290 -0.257) 13.356 1.205 ( 2.055 5.057 6.053) 8.151 1.336 ( 2.323 2.486 -1.798) 3.849 1.376 ( -2.355 1.195 2.500) 3.637 1.456 ( 0.690 1.018 0.068) 1.232 1.510 ( 4.504 11.051 5.208) 13.020 1.558 ( 3.978 3.740 -0.284) 5.468 1.627 ( 1.011 1.880 0.549) 2.204 1.667 ( -0.691 5.260 -2.393) 5.820 1.708 ( 5.409 4.963 -0.694) 7.374 1.751 ( 4.550 7.159 -3.223) 9.075 1.865 ( 5.744 1.011 0.262) 5.838 1.879 ( 6.401 2.106 -0.496) 6.757 1.932 ( 3.823 1.653 2.705) 4.966 1.968 ( 3.726 6.886 0.091) 7.830 2.155 ( -3.562 0.621 0.674) 3.678 2.168 ( -2.136 -0.159 2.261) 3.115 2.210 ( -3.145 7.265 0.039) 7.917 2.244 ( -2.362 3.928 -0.993) 4.690 2.386 ( 0.992 9.710 1.063) 9.819 2.401 ( 3.277 8.184 -0.099) 8.817 2.454 ( -0.575 5.424 -0.314) 5.464 2.524 ( 5.866 -2.710 -2.508) 6.932 2.537 ( -1.264 3.410 -2.533) 4.432 2.560 ( 6.258 -6.074 -1.503) 8.850 2.751 ( -5.473 2.382 1.997) 6.294 2.773 ( -6.818 0.763 0.867) 6.915 2.979 ( -9.757 3.005 3.957) 10.949 3.074 ( -11.813 -1.359 -2.959) 12.253 3.167 ( 0.648 2.959 0.328) 3.047 3.171 ( -2.756 2.234 0.436) 3.575 3.209 ( -0.040 -0.195 0.356) 0.408 3.233 ( -0.573 -0.784 -0.459) 1.074 3.270 ( -1.160 -1.740 1.079) 2.354 3.308 ( -3.619 -0.845 -1.260) 3.924 3.324 ( -0.875 -3.003 2.252) 3.854 3.388 ( -1.840 0.168 -2.973) 3.500 3.515 ( -2.138 -1.982 -0.357) 2.937 3.525 ( -0.782 -1.357 -0.929) 1.821 3.582 ( -4.174 1.513 0.015) 4.439 3.587 ( -3.879 1.776 -0.167) 4.269 3.637 ( -0.861 3.448 0.134) 3.556 3.639 ( -2.009 3.582 0.078) 4.107 3.644 ( -1.360 2.299 0.214) 2.680 3.652 ( -1.332 3.048 -0.307) 3.341 3.717 ( 2.736 7.225 0.349) 7.733 3.724 ( 2.447 7.181 -0.239) 7.590 3.807 ( 1.166 -0.640 0.587) 1.454 3.817 ( 2.614 -0.584 -0.297) 2.695 3.914 ( -2.778 1.364 3.269) 4.502 3.941 ( -2.725 -2.774 2.200) 4.468 3.976 ( -3.648 -2.207 -1.759) 4.613 3.990 ( -2.801 -3.210 -1.684) 4.581 4.079 ( -0.202 1.352 1.296) 1.883 4.085 ( -0.358 -0.059 0.588) 0.691 4.226 ( -0.450 0.701 1.176) 1.441 4.280 ( -4.126 2.976 -2.542) 5.687 4.372 ( 2.520 -3.834 0.723) 4.644 4.385 ( 0.316 -2.969 -0.255) 2.996 4.417 ( 4.660 -2.959 1.734) 5.786 4.461 ( 1.692 -2.938 -1.784) 3.831 4.566 ( 6.329 -4.021 0.344) 7.506 4.583 ( 8.413 -3.699 -0.725) 9.219 4.643 ( 4.468 -4.465 2.496) 6.792 4.736 ( 4.586 -4.565 -5.021) 8.190 ======================= Grid point 67 (27/36) ======================= q-point: (-0.50 0.18 0.33) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 2.11e-04 2.11e-04 2.11e-04 2.11e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 6.24e-05 6.24e-05 6.24e-05 6.24e-05 4.65e-08 4.65e-08 4.65e-08 4.65e-08 Number of triplets: 50 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.807 ( -2.433 13.846 0.087) 14.059 0.807 ( 2.433 13.846 0.087) 14.059 0.961 ( -5.685 12.492 -0.011) 13.725 0.961 ( 5.685 12.492 -0.011) 13.725 1.054 ( -3.101 10.156 0.049) 10.619 1.054 ( 3.101 10.156 0.049) 10.619 1.159 ( -1.364 9.098 0.116) 9.200 1.159 ( 1.364 9.098 0.116) 9.200 1.294 ( -4.426 1.630 0.547) 4.749 1.294 ( 4.426 1.630 0.547) 4.749 1.418 ( -3.584 0.445 -0.265) 3.621 1.418 ( 3.584 0.445 -0.265) 3.621 1.586 ( -2.322 5.004 0.359) 5.528 1.586 ( 2.322 5.004 0.359) 5.528 1.648 ( -1.934 3.271 -2.744) 4.687 1.648 ( 1.934 3.271 -2.744) 4.687 1.794 ( -1.849 3.280 -0.919) 3.876 1.794 ( 1.849 3.280 -0.919) 3.876 1.902 ( -1.578 3.795 -0.637) 4.159 1.902 ( 1.578 3.795 -0.637) 4.159 2.131 ( -1.166 5.824 2.807) 6.570 2.131 ( 1.166 5.824 2.807) 6.570 2.166 ( -1.687 5.457 4.010) 6.979 2.166 ( 1.687 5.457 4.010) 6.979 2.283 ( -13.801 4.068 -0.354) 14.392 2.283 ( 13.801 4.068 -0.354) 14.392 2.322 ( -13.496 1.905 -2.456) 13.849 2.322 ( 13.496 1.905 -2.456) 13.849 2.492 ( -6.785 4.884 2.797) 8.815 2.492 ( 6.785 4.884 2.797) 8.815 2.583 ( -7.125 3.648 -2.447) 8.370 2.583 ( 7.125 3.648 -2.447) 8.370 2.708 ( -5.560 -1.619 -0.670) 5.829 2.708 ( 5.560 -1.619 -0.670) 5.829 2.757 ( -7.590 -2.705 -1.190) 8.145 2.757 ( 7.590 -2.705 -1.190) 8.145 3.173 ( -0.793 2.520 -0.069) 2.642 3.173 ( 0.793 2.520 -0.069) 2.642 3.198 ( -0.605 3.511 0.573) 3.608 3.198 ( 0.605 3.511 0.573) 3.608 3.291 ( -1.240 -3.385 1.796) 4.028 3.291 ( 1.240 -3.385 1.796) 4.028 3.351 ( -2.312 -1.724 -1.397) 3.205 3.351 ( 2.312 -1.724 -1.397) 3.205 3.495 ( -1.005 -0.841 0.503) 1.404 3.495 ( 1.005 -0.841 0.503) 1.404 3.543 ( -0.414 0.229 -0.650) 0.804 3.543 ( 0.414 0.229 -0.650) 0.804 3.626 ( -0.146 3.046 0.109) 3.052 3.626 ( 0.146 3.046 0.109) 3.052 3.634 ( -0.313 2.861 -0.408) 2.906 3.634 ( 0.313 2.861 -0.408) 2.906 3.775 ( -2.191 6.727 1.120) 7.163 3.775 ( 2.191 6.727 1.120) 7.163 3.811 ( -3.282 4.767 -0.540) 5.813 3.811 ( 3.282 4.767 -0.540) 5.813 3.901 ( -1.186 -2.380 1.554) 3.080 3.901 ( 1.186 -2.380 1.554) 3.080 3.943 ( -1.452 -3.549 -1.405) 4.084 3.943 ( 1.452 -3.549 -1.405) 4.084 4.079 ( -0.170 0.438 0.930) 1.042 4.079 ( 0.170 0.438 0.930) 1.042 4.227 ( -0.953 1.588 -0.748) 1.997 4.227 ( 0.953 1.588 -0.748) 1.997 4.384 ( -0.118 -3.360 0.584) 3.412 4.384 ( 0.118 -3.360 0.584) 3.412 4.468 ( -0.581 -3.419 -0.551) 3.511 4.468 ( 0.581 -3.419 -0.551) 3.511 4.670 ( -1.604 -4.382 2.393) 5.244 4.670 ( 1.604 -4.382 2.393) 5.244 4.752 ( -3.563 -4.817 -3.186) 6.786 4.752 ( 3.563 -4.817 -3.186) 6.786 ======================= Grid point 70 (28/36) ======================= q-point: ( 0.00 0.27 0.33) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 2.11e-04 2.11e-04 2.11e-04 2.11e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 6.24e-05 6.24e-05 6.24e-05 6.24e-05 4.65e-08 4.65e-08 4.65e-08 4.65e-08 Number of triplets: 51 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.875 ( 0.000 9.033 1.924) 9.236 0.924 ( 0.000 7.148 -1.933) 7.404 1.018 ( 0.000 14.301 2.543) 14.525 1.165 ( 0.000 19.995 -8.878) 21.877 1.208 ( 0.000 9.096 0.116) 9.096 1.211 ( 0.000 8.702 -0.380) 8.711 1.340 ( 0.000 6.757 5.719) 8.852 1.374 ( 0.000 6.069 5.500) 8.190 1.409 ( 0.000 2.982 4.841) 5.685 1.440 ( 0.000 10.001 -4.668) 11.037 1.443 ( 0.000 5.549 1.245) 5.687 1.464 ( 0.000 7.013 -1.798) 7.239 1.591 ( 0.000 0.754 -0.569) 0.945 1.621 ( 0.000 7.716 0.301) 7.721 1.628 ( 0.000 6.732 2.031) 7.031 1.675 ( 0.000 -2.315 -0.653) 2.406 1.740 ( 0.000 1.031 -2.093) 2.334 1.818 ( 0.000 -0.676 -6.390) 6.425 1.832 ( 0.000 3.356 2.914) 4.445 1.873 ( 0.000 0.648 0.372) 0.747 1.958 ( 0.000 -3.215 3.482) 4.740 2.013 ( 0.000 -9.876 -0.729) 9.903 2.086 ( 0.000 -1.519 -3.229) 3.568 2.099 ( 0.000 -10.685 -3.714) 11.312 2.322 ( 0.000 7.371 4.349) 8.558 2.427 ( 0.000 14.880 -0.774) 14.900 2.445 ( 0.000 7.092 0.957) 7.157 2.454 ( 0.000 6.241 -2.698) 6.800 2.551 ( 0.000 3.345 3.759) 5.032 2.583 ( 0.000 7.453 1.359) 7.576 2.642 ( 0.000 5.291 -3.103) 6.133 2.654 ( 0.000 2.302 -4.594) 5.138 2.822 ( 0.000 -3.470 6.950) 7.768 2.860 ( 0.000 0.439 3.909) 3.934 3.098 ( 0.000 1.283 -3.899) 4.105 3.113 ( 0.000 -2.817 -4.410) 5.233 3.132 ( 0.000 0.599 -0.308) 0.674 3.142 ( 0.000 1.735 -0.808) 1.913 3.198 ( 0.000 -0.899 0.179) 0.917 3.201 ( 0.000 -2.748 -0.356) 2.771 3.309 ( 0.000 2.138 2.520) 3.305 3.316 ( 0.000 2.004 1.518) 2.514 3.416 ( 0.000 -2.945 1.805) 3.455 3.465 ( 0.000 -0.197 -0.969) 0.988 3.507 ( 0.000 1.888 -0.491) 1.951 3.529 ( 0.000 2.106 -1.134) 2.392 3.670 ( 0.000 0.378 0.123) 0.398 3.676 ( 0.000 1.004 -0.305) 1.050 3.686 ( 0.000 -0.687 2.000) 2.114 3.714 ( 0.000 -0.551 -0.617) 0.827 3.748 ( 0.000 -0.181 0.766) 0.787 3.768 ( 0.000 2.189 0.524) 2.251 3.772 ( 0.000 2.041 -0.977) 2.263 3.779 ( 0.000 2.840 -0.636) 2.910 3.793 ( 0.000 3.069 0.611) 3.130 3.809 ( 0.000 3.636 -0.539) 3.676 3.946 ( 0.000 -0.548 0.107) 0.558 3.954 ( 0.000 -2.480 -0.491) 2.528 3.984 ( 0.000 -4.390 1.281) 4.573 4.007 ( 0.000 -4.725 -0.610) 4.764 4.049 ( 0.000 0.525 0.158) 0.548 4.051 ( 0.000 0.003 0.010) 0.010 4.156 ( 0.000 0.613 1.872) 1.970 4.210 ( 0.000 -2.410 -2.278) 3.317 4.285 ( 0.000 -3.679 1.456) 3.956 4.312 ( 0.000 -4.915 -0.962) 5.008 4.373 ( 0.000 0.654 1.184) 1.353 4.388 ( 0.000 3.062 0.165) 3.067 4.489 ( 0.000 -0.708 0.479) 0.855 4.498 ( 0.000 -0.386 -0.327) 0.506 4.513 ( 0.000 -0.809 3.092) 3.196 4.627 ( 0.000 -0.380 -5.449) 5.462 ======================= Grid point 71 (29/36) ======================= q-point: ( 0.25 0.27 0.33) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 2.11e-04 2.11e-04 2.11e-04 2.11e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 6.24e-05 6.24e-05 6.24e-05 6.24e-05 4.65e-08 4.65e-08 4.65e-08 4.65e-08 Number of triplets: 66 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.058 ( 2.997 13.779 1.761) 14.211 1.074 ( 7.274 10.427 0.658) 12.731 1.118 ( 6.432 8.465 0.100) 10.632 1.162 ( 3.620 7.842 2.747) 9.064 1.199 ( 3.538 12.153 -4.175) 13.329 1.245 ( 3.297 12.782 -5.526) 14.310 1.315 ( -0.598 7.002 6.331) 9.459 1.377 ( -0.537 8.713 2.444) 9.066 1.399 ( -0.684 3.823 3.042) 4.933 1.438 ( -0.289 12.122 1.178) 12.183 1.454 ( -1.310 3.498 -1.490) 4.021 1.481 ( 1.298 8.791 -2.638) 9.270 1.588 ( -1.368 0.883 -0.848) 1.836 1.647 ( 0.616 0.987 0.702) 1.359 1.674 ( 2.347 4.332 0.593) 4.962 1.706 ( 0.452 -0.493 -2.088) 2.192 1.753 ( 7.258 0.377 -0.889) 7.322 1.795 ( 1.191 -0.446 -4.192) 4.381 1.868 ( 4.720 0.430 2.366) 5.298 1.911 ( 2.047 -2.509 2.799) 4.280 1.933 ( 3.161 2.762 -2.898) 5.101 1.991 ( -0.237 -4.679 -3.161) 5.652 2.137 ( 6.666 -4.402 3.797) 8.845 2.219 ( 6.112 -5.234 -3.365) 8.722 2.318 ( -0.862 4.941 3.894) 6.350 2.398 ( -3.458 6.203 -0.941) 7.164 2.462 ( 0.599 4.170 0.132) 4.215 2.488 ( 3.712 7.722 -1.118) 8.640 2.574 ( 0.537 4.591 1.682) 4.919 2.606 ( 2.590 9.752 0.134) 10.091 2.624 ( -1.579 0.953 -0.583) 1.934 2.647 ( 0.134 5.429 -4.166) 6.844 2.744 ( -6.296 0.627 5.058) 8.100 2.791 ( -5.780 3.215 2.495) 7.069 2.985 ( -13.377 -4.040 -0.459) 13.981 3.026 ( -9.313 0.729 -3.476) 9.967 3.162 ( 0.872 -0.911 0.509) 1.359 3.189 ( 2.596 -1.167 -0.969) 3.006 3.198 ( -0.197 -1.007 -0.182) 1.042 3.208 ( 1.565 -1.170 -0.900) 2.151 3.291 ( -1.496 2.110 0.947) 2.755 3.307 ( -0.577 1.878 2.474) 3.160 3.317 ( -8.237 -0.219 1.342) 8.348 3.413 ( -6.034 1.992 -4.060) 7.541 3.472 ( 0.502 0.017 1.157) 1.262 3.497 ( 0.203 -0.019 -0.664) 0.694 3.616 ( -5.462 2.184 2.043) 6.227 3.638 ( -3.580 2.403 -0.268) 4.320 3.666 ( -0.905 0.024 0.628) 1.102 3.675 ( -1.654 0.819 0.413) 1.891 3.690 ( -2.385 1.286 -0.724) 2.804 3.696 ( -1.266 0.122 -0.761) 1.482 3.780 ( 2.067 -1.119 0.935) 2.529 3.806 ( 2.434 0.141 -1.166) 2.703 3.831 ( 1.920 3.430 0.659) 3.986 3.846 ( 1.964 3.853 -0.509) 4.355 3.873 ( -2.098 -2.297 1.501) 3.454 3.912 ( -2.548 -2.915 -1.585) 4.184 3.935 ( -1.325 -0.216 0.163) 1.353 3.940 ( -1.616 -1.521 -0.160) 2.225 4.078 ( 0.730 -0.765 0.650) 1.242 4.097 ( 0.587 -0.342 -1.024) 1.229 4.208 ( -0.066 -1.956 2.885) 3.486 4.265 ( -1.805 -3.010 -1.942) 4.011 4.359 ( 0.999 1.012 0.707) 1.588 4.366 ( 2.724 0.198 0.034) 2.732 4.394 ( 2.591 1.404 1.806) 3.456 4.439 ( 2.787 0.387 -1.508) 3.193 4.495 ( 4.553 -2.162 1.576) 5.281 4.529 ( 6.138 -1.818 -1.392) 6.551 4.581 ( 4.008 -1.836 2.447) 5.042 4.669 ( 2.571 -2.430 -4.338) 5.598 ======================= Grid point 72 (30/36) ======================= q-point: (-0.50 0.27 0.33) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 2.11e-04 2.11e-04 2.11e-04 2.11e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 6.24e-05 6.24e-05 6.24e-05 6.24e-05 4.65e-08 4.65e-08 4.65e-08 4.65e-08 Number of triplets: 50 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.083 ( -0.378 12.363 0.186) 12.370 1.083 ( 0.378 12.363 0.186) 12.370 1.202 ( -2.975 9.688 2.356) 10.405 1.202 ( 2.975 9.688 2.356) 10.405 1.271 ( -1.848 8.094 1.447) 8.427 1.271 ( 1.848 8.094 1.447) 8.427 1.344 ( -2.306 9.474 0.100) 9.751 1.344 ( 2.306 9.474 0.100) 9.751 1.424 ( -1.507 2.470 0.354) 2.915 1.424 ( 1.507 2.470 0.354) 2.915 1.454 ( -2.306 13.369 -0.125) 13.568 1.454 ( 2.306 13.369 -0.125) 13.568 1.599 ( -1.660 -2.176 -4.583) 5.338 1.599 ( 1.660 -2.176 -4.583) 5.338 1.708 ( -1.032 2.983 -1.212) 3.381 1.708 ( 1.032 2.983 -1.212) 3.381 1.828 ( -1.253 0.383 0.694) 1.483 1.828 ( 1.253 0.383 0.694) 1.483 1.886 ( -1.503 -1.573 -0.944) 2.371 1.886 ( 1.503 -1.573 -0.944) 2.371 2.250 ( -6.399 -1.169 3.845) 7.557 2.250 ( 6.399 -1.169 3.845) 7.557 2.287 ( -9.091 4.815 1.704) 10.427 2.287 ( 9.091 4.815 1.704) 10.427 2.302 ( -14.742 -1.634 -0.964) 14.863 2.302 ( 14.742 -1.634 -0.964) 14.863 2.373 ( -13.378 0.918 -2.774) 13.693 2.373 ( 13.378 0.918 -2.774) 13.693 2.610 ( -3.346 0.735 0.606) 3.478 2.610 ( 3.346 0.735 0.606) 3.478 2.647 ( -4.776 5.569 0.481) 7.352 2.647 ( 4.776 5.569 0.481) 7.352 2.703 ( -6.465 1.847 1.119) 6.816 2.703 ( 6.465 1.847 1.119) 6.816 2.749 ( -10.730 6.986 -2.025) 12.963 2.749 ( 10.730 6.986 -2.025) 12.963 3.177 ( -1.047 -1.178 0.440) 1.636 3.177 ( 1.047 -1.178 0.440) 1.636 3.222 ( -0.652 -1.733 0.764) 2.003 3.222 ( 0.652 -1.733 0.764) 2.003 3.271 ( -1.567 0.716 0.139) 1.729 3.271 ( 1.567 0.716 0.139) 1.729 3.322 ( -2.883 -0.301 -2.078) 3.566 3.322 ( 2.883 -0.301 -2.078) 3.566 3.508 ( -2.298 2.479 1.660) 3.766 3.508 ( 2.298 2.479 1.660) 3.766 3.558 ( -2.641 1.928 -0.301) 3.283 3.558 ( 2.641 1.928 -0.301) 3.283 3.658 ( -0.191 0.461 0.360) 0.615 3.658 ( 0.191 0.461 0.360) 0.615 3.678 ( -0.402 0.641 -0.807) 1.107 3.678 ( 0.402 0.641 -0.807) 1.107 3.823 ( -1.829 -1.394 1.390) 2.687 3.823 ( 1.829 -1.394 1.390) 2.687 3.859 ( -2.049 -0.937 -1.392) 2.648 3.859 ( 2.049 -0.937 -1.392) 2.648 3.885 ( -0.731 1.340 -0.174) 1.536 3.885 ( 0.731 1.340 -0.174) 1.536 3.908 ( -0.403 0.500 0.208) 0.675 3.908 ( 0.403 0.500 0.208) 0.675 4.096 ( -0.742 0.793 0.317) 1.131 4.096 ( 0.742 0.793 0.317) 1.131 4.218 ( -1.683 -2.601 -0.190) 3.104 4.218 ( 1.683 -2.601 -0.190) 3.104 4.370 ( -0.467 2.167 0.559) 2.287 4.370 ( 0.467 2.167 0.559) 2.287 4.431 ( -1.034 -0.227 0.093) 1.062 4.431 ( 1.034 -0.227 0.093) 1.062 4.599 ( -1.707 -2.598 2.025) 3.710 4.599 ( 1.707 -2.598 2.025) 3.710 4.674 ( -3.027 -2.941 -2.824) 5.078 4.674 ( 3.027 -2.941 -2.824) 5.078 ======================= Grid point 75 (31/36) ======================= q-point: ( 0.00 0.36 0.33) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 2.11e-04 2.11e-04 2.11e-04 2.11e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 6.24e-05 6.24e-05 6.24e-05 6.24e-05 4.65e-08 4.65e-08 4.65e-08 4.65e-08 Number of triplets: 51 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.021 ( 0.000 5.151 0.930) 5.235 1.043 ( 0.000 4.245 -0.835) 4.326 1.250 ( 0.000 3.751 7.751) 8.611 1.391 ( 0.000 4.202 0.306) 4.213 1.396 ( 0.000 8.433 5.652) 10.152 1.413 ( 0.000 5.415 -1.270) 5.561 1.419 ( 0.000 7.173 1.411) 7.310 1.498 ( 0.000 -2.165 -2.255) 3.126 1.515 ( 0.000 2.502 -1.705) 3.028 1.520 ( 0.000 5.866 -1.352) 6.020 1.532 ( 0.000 3.658 2.075) 4.205 1.624 ( 0.000 3.293 -4.302) 5.418 1.630 ( 0.000 3.073 0.132) 3.076 1.667 ( 0.000 5.098 -1.396) 5.285 1.673 ( 0.000 -3.857 0.124) 3.859 1.707 ( 0.000 -0.962 -3.171) 3.314 1.733 ( 0.000 -0.050 -1.672) 1.673 1.818 ( 0.000 -3.579 -3.207) 4.805 1.855 ( 0.000 1.737 -0.379) 1.778 1.857 ( 0.000 11.469 0.517) 11.481 1.953 ( 0.000 4.859 -2.688) 5.553 1.970 ( 0.000 -1.426 -6.387) 6.544 2.005 ( 0.000 5.863 5.034) 7.728 2.068 ( 0.000 5.001 0.044) 5.001 2.372 ( 0.000 -3.819 7.330) 8.265 2.425 ( 0.000 -7.639 2.463) 8.026 2.467 ( 0.000 -8.783 2.192) 9.052 2.506 ( 0.000 -4.231 3.893) 5.749 2.533 ( 0.000 -9.789 -2.982) 10.233 2.599 ( 0.000 -4.708 -4.102) 6.244 2.783 ( 0.000 5.168 2.961) 5.956 2.815 ( 0.000 12.098 -1.087) 12.146 2.844 ( 0.000 10.222 -0.089) 10.222 2.897 ( 0.000 1.872 -1.242) 2.246 3.089 ( 0.000 1.730 0.065) 1.731 3.131 ( 0.000 -3.658 0.836) 3.752 3.138 ( 0.000 -1.761 -1.415) 2.259 3.164 ( 0.000 4.095 -3.319) 5.271 3.244 ( 0.000 7.933 0.363) 7.941 3.254 ( 0.000 4.941 -0.081) 4.942 3.263 ( 0.000 -1.243 2.774) 3.040 3.345 ( 0.000 3.556 -3.991) 5.346 3.462 ( 0.000 5.346 3.397) 6.334 3.527 ( 0.000 4.918 -0.888) 4.997 3.554 ( 0.000 1.986 0.445) 2.035 3.580 ( 0.000 2.246 -0.869) 2.408 3.636 ( 0.000 -3.127 0.421) 3.155 3.646 ( 0.000 -3.483 -0.337) 3.499 3.674 ( 0.000 -0.580 2.269) 2.342 3.702 ( 0.000 -0.271 -0.459) 0.533 3.748 ( 0.000 -0.096 1.520) 1.523 3.797 ( 0.000 -0.012 -1.780) 1.780 3.800 ( 0.000 0.449 0.941) 1.043 3.825 ( 0.000 0.866 -1.274) 1.540 3.831 ( 0.000 1.217 0.953) 1.546 3.851 ( 0.000 0.954 -0.616) 1.135 3.931 ( 0.000 0.106 0.437) 0.450 3.936 ( 0.000 -0.339 0.402) 0.526 3.944 ( 0.000 0.164 -0.336) 0.373 3.950 ( 0.000 -0.669 -0.480) 0.823 4.051 ( 0.000 -0.345 0.168) 0.384 4.054 ( 0.000 -0.366 -0.129) 0.388 4.143 ( 0.000 -2.078 -0.464) 2.130 4.147 ( 0.000 -3.657 -0.496) 3.691 4.203 ( 0.000 -3.208 1.231) 3.436 4.229 ( 0.000 -3.117 -1.096) 3.304 4.408 ( 0.000 2.156 1.385) 2.562 4.439 ( 0.000 1.527 -0.955) 1.801 4.483 ( 0.000 0.037 0.427) 0.428 4.490 ( 0.000 -0.324 -0.250) 0.410 4.524 ( 0.000 1.086 3.111) 3.295 4.608 ( 0.000 -1.483 -3.447) 3.753 ======================= Grid point 76 (32/36) ======================= q-point: ( 0.25 0.36 0.33) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 2.11e-04 2.11e-04 2.11e-04 2.11e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 6.24e-05 6.24e-05 6.24e-05 6.24e-05 4.65e-08 4.65e-08 4.65e-08 4.65e-08 Number of triplets: 66 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.209 ( 7.456 3.671 1.101) 8.383 1.234 ( 9.424 3.928 -1.219) 10.282 1.270 ( 1.079 1.969 5.164) 5.631 1.323 ( -2.219 7.335 2.079) 7.941 1.402 ( 0.410 1.818 -0.307) 1.889 1.416 ( 1.488 10.477 5.398) 11.880 1.437 ( 0.037 6.502 -0.570) 6.527 1.462 ( 0.583 0.548 -2.984) 3.090 1.506 ( -0.598 1.511 0.457) 1.688 1.531 ( -0.620 -0.704 -3.388) 3.516 1.589 ( -0.946 2.849 -1.585) 3.395 1.615 ( 2.424 6.322 -4.397) 8.073 1.662 ( 1.552 3.678 0.890) 4.090 1.685 ( 3.825 8.017 1.787) 9.061 1.710 ( 7.709 -0.323 2.501) 8.111 1.761 ( 4.680 7.175 -1.591) 8.712 1.792 ( 1.052 0.241 -0.954) 1.440 1.829 ( 1.905 3.880 -3.405) 5.502 1.886 ( 4.856 3.522 2.380) 6.453 1.926 ( 4.507 1.029 1.042) 4.739 1.963 ( 2.864 3.931 -2.771) 5.598 1.996 ( 2.631 1.432 2.194) 3.713 2.030 ( 3.948 -2.776 -6.164) 7.829 2.062 ( 1.030 1.720 -1.611) 2.572 2.314 ( -5.014 -5.909 3.020) 8.317 2.327 ( -5.826 -9.416 0.259) 11.076 2.499 ( 0.019 -5.193 3.548) 6.289 2.529 ( -0.424 -6.271 1.787) 6.535 2.540 ( 3.109 -6.791 1.686) 7.656 2.595 ( -0.595 -4.208 -3.679) 5.621 2.728 ( -6.803 3.315 2.786) 8.064 2.776 ( -6.431 5.557 -0.312) 8.505 2.882 ( 2.742 8.366 0.286) 8.808 2.897 ( 0.176 5.013 -0.352) 5.028 2.995 ( -9.089 6.976 1.821) 11.602 3.095 ( -6.502 1.097 -4.531) 8.001 3.136 ( 0.284 0.617 -0.920) 1.144 3.140 ( -0.055 -3.194 -0.554) 3.242 3.208 ( -2.844 2.923 0.576) 4.119 3.217 ( -1.748 1.194 -0.216) 2.128 3.276 ( 0.676 3.742 2.198) 4.392 3.347 ( 0.545 5.310 -3.798) 6.551 3.394 ( -6.407 5.041 4.091) 9.121 3.477 ( -5.997 4.086 -2.561) 7.695 3.543 ( 1.369 4.909 0.590) 5.130 3.557 ( 0.127 4.292 -0.422) 4.314 3.633 ( -0.216 -2.597 0.542) 2.662 3.641 ( -0.602 -1.925 0.275) 2.036 3.658 ( -1.016 -1.306 0.998) 1.933 3.677 ( -2.147 0.128 -0.339) 2.178 3.689 ( -4.717 0.708 0.653) 4.814 3.703 ( -4.865 0.301 -0.526) 4.902 3.765 ( 1.017 -0.475 1.748) 2.077 3.814 ( 0.220 -0.406 -1.738) 1.798 3.823 ( -1.452 -1.651 1.350) 2.580 3.858 ( -0.518 -1.542 -1.109) 1.969 3.880 ( 0.125 0.080 0.109) 0.184 3.885 ( 0.791 0.095 -0.240) 0.832 3.924 ( -0.751 0.172 0.421) 0.878 3.934 ( -0.900 -0.077 -0.333) 0.963 4.053 ( 1.777 -1.599 0.332) 2.413 4.069 ( 2.187 -1.996 -1.080) 3.152 4.173 ( -1.320 -1.426 1.502) 2.456 4.206 ( -1.807 -2.584 -1.233) 3.386 4.365 ( 7.790 0.210 0.423) 7.804 4.379 ( 7.155 0.549 -0.679) 7.208 4.433 ( 3.508 1.207 1.879) 4.158 4.462 ( 1.125 1.900 0.402) 2.244 4.485 ( -0.064 0.731 0.419) 0.845 4.506 ( 3.744 -0.580 -1.296) 4.004 4.554 ( 2.549 -1.135 2.092) 3.487 4.622 ( 1.267 -2.396 -3.084) 4.106 ======================= Grid point 77 (33/36) ======================= q-point: (-0.50 0.36 0.33) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 2.11e-04 2.11e-04 2.11e-04 2.11e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 6.24e-05 6.24e-05 6.24e-05 6.24e-05 4.65e-08 4.65e-08 4.65e-08 4.65e-08 Number of triplets: 50 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.253 ( -0.692 3.506 1.011) 3.714 1.253 ( 0.692 3.506 1.011) 3.714 1.316 ( -1.448 2.817 -0.066) 3.168 1.316 ( 1.448 2.817 -0.066) 3.168 1.411 ( -0.619 3.370 1.558) 3.764 1.411 ( 0.619 3.370 1.558) 3.764 1.463 ( -1.894 5.602 4.323) 7.325 1.463 ( 1.894 5.602 4.323) 7.325 1.509 ( -0.910 0.150 -4.501) 4.594 1.509 ( 0.910 0.150 -4.501) 4.594 1.608 ( -2.058 6.127 -5.540) 8.512 1.608 ( 2.058 6.127 -5.540) 8.512 1.720 ( -3.058 7.771 4.396) 9.437 1.720 ( 3.058 7.771 4.396) 9.437 1.785 ( -0.848 8.002 0.374) 8.056 1.785 ( 0.848 8.002 0.374) 8.056 1.843 ( -3.121 3.359 0.761) 4.647 1.843 ( 3.121 3.359 0.761) 4.647 1.945 ( -1.926 5.307 -0.305) 5.654 1.945 ( 1.926 5.307 -0.305) 5.654 2.125 ( -4.655 -6.562 -0.790) 8.084 2.125 ( 4.655 -6.562 -0.790) 8.084 2.165 ( -4.455 -8.462 -4.366) 10.512 2.165 ( 4.455 -8.462 -4.366) 10.512 2.362 ( -19.476 0.492 0.770) 19.498 2.362 ( 19.476 0.492 0.770) 19.498 2.379 ( -16.840 1.147 -0.292) 16.881 2.379 ( 16.840 1.147 -0.292) 16.881 2.526 ( -0.882 -7.164 3.797) 8.156 2.526 ( 0.882 -7.164 3.797) 8.156 2.594 ( -1.834 -7.135 -0.904) 7.423 2.594 ( 1.834 -7.135 -0.904) 7.423 2.900 ( -0.795 9.561 2.432) 9.898 2.900 ( 0.795 9.561 2.432) 9.898 2.956 ( -4.311 7.273 -1.506) 8.588 2.956 ( 4.311 7.273 -1.506) 8.588 3.146 ( -0.338 -0.430 -0.654) 0.852 3.146 ( 0.338 -0.430 -0.654) 0.852 3.184 ( -0.932 -0.232 -0.448) 1.060 3.184 ( 0.932 -0.232 -0.448) 1.060 3.302 ( -2.221 4.643 2.716) 5.820 3.302 ( 2.221 4.643 2.716) 5.820 3.382 ( -2.829 5.729 -3.835) 7.451 3.382 ( 2.829 5.729 -3.835) 7.451 3.578 ( -0.917 3.307 0.788) 3.521 3.578 ( 0.917 3.307 0.788) 3.521 3.617 ( -1.509 2.763 0.428) 3.178 3.617 ( 1.509 2.763 0.428) 3.178 3.643 ( -0.651 -1.955 0.567) 2.137 3.643 ( 0.651 -1.955 0.567) 2.137 3.657 ( -0.710 -2.143 -0.571) 2.329 3.657 ( 0.710 -2.143 -0.571) 2.329 3.792 ( -1.375 -1.424 1.699) 2.609 3.792 ( 1.375 -1.424 1.699) 2.609 3.834 ( -1.177 -1.334 -1.533) 2.348 3.834 ( 1.177 -1.334 -1.533) 2.348 3.902 ( -0.938 0.276 0.212) 1.001 3.902 ( 0.938 0.276 0.212) 1.001 3.911 ( -0.991 -0.196 -0.169) 1.025 3.911 ( 0.991 -0.196 -0.169) 1.025 4.098 ( -1.290 -0.474 -0.169) 1.385 4.098 ( 1.290 -0.474 -0.169) 1.385 4.159 ( -1.633 -2.752 -0.093) 3.201 4.159 ( 1.633 -2.752 -0.093) 3.201 4.431 ( -1.321 3.144 0.892) 3.525 4.431 ( 1.321 3.144 0.892) 3.525 4.447 ( -1.853 1.440 -0.128) 2.351 4.447 ( 1.853 1.440 -0.128) 2.351 4.559 ( -1.903 -1.532 1.570) 2.904 4.559 ( 1.903 -1.532 1.570) 2.904 4.622 ( -2.473 -2.478 -2.172) 4.120 4.622 ( 2.473 -2.478 -2.172) 4.120 ======================= Grid point 80 (34/36) ======================= q-point: ( 0.00 0.45 0.33) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 2.11e-04 2.11e-04 2.11e-04 2.11e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 6.24e-05 6.24e-05 6.24e-05 6.24e-05 4.65e-08 4.65e-08 4.65e-08 4.65e-08 Number of triplets: 51 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.078 ( 0.000 0.860 0.148) 0.873 1.086 ( 0.000 0.158 -0.480) 0.506 1.268 ( 0.000 1.261 0.125) 1.267 1.336 ( 0.000 -5.259 -4.409) 6.863 1.409 ( 0.000 -3.154 0.079) 3.155 1.429 ( 0.000 -4.955 -1.774) 5.263 1.457 ( 0.000 1.732 0.003) 1.732 1.474 ( 0.000 0.569 -0.698) 0.901 1.550 ( 0.000 1.311 1.716) 2.160 1.569 ( 0.000 0.004 0.567) 0.567 1.637 ( 0.000 2.906 2.860) 4.077 1.659 ( 0.000 3.731 5.752) 6.856 1.692 ( 0.000 0.266 -1.559) 1.582 1.713 ( 0.000 5.489 4.914) 7.368 1.725 ( 0.000 -3.333 -3.989) 5.199 1.775 ( 0.000 1.666 3.929) 4.268 1.780 ( 0.000 8.344 -4.455) 9.459 1.840 ( 0.000 3.394 -7.103) 7.872 1.950 ( 0.000 8.512 -2.405) 8.845 2.017 ( 0.000 3.969 -5.917) 7.125 2.055 ( 0.000 5.698 2.056) 6.057 2.091 ( 0.000 2.764 1.364) 3.082 2.155 ( 0.000 1.770 4.284) 4.635 2.176 ( 0.000 8.855 0.126) 8.856 2.261 ( 0.000 -4.639 7.331) 8.676 2.286 ( 0.000 -6.383 1.106) 6.478 2.291 ( 0.000 -2.019 3.075) 3.678 2.321 ( 0.000 -8.697 -1.491) 8.824 2.364 ( 0.000 -6.353 0.373) 6.364 2.422 ( 0.000 -10.493 -3.254) 10.986 2.796 ( 0.000 -1.212 0.451) 1.294 2.830 ( 0.000 -4.613 -1.842) 4.967 2.999 ( 0.000 3.993 -2.749) 4.848 3.003 ( 0.000 3.303 -3.075) 4.513 3.051 ( 0.000 -2.076 0.396) 2.114 3.063 ( 0.000 -3.056 -0.576) 3.110 3.222 ( 0.000 7.333 3.568) 8.155 3.271 ( 0.000 2.885 1.429) 3.219 3.358 ( 0.000 10.805 2.745) 11.148 3.375 ( 0.000 3.395 -0.077) 3.396 3.375 ( 0.000 3.636 0.039) 3.636 3.478 ( 0.000 7.348 -5.333) 9.079 3.532 ( 0.000 0.300 0.274) 0.406 3.541 ( 0.000 -3.949 -0.037) 3.949 3.560 ( 0.000 -3.273 0.741) 3.355 3.575 ( 0.000 -1.444 0.431) 1.507 3.581 ( 0.000 -0.730 0.095) 0.736 3.597 ( 0.000 -1.720 -1.381) 2.206 3.694 ( 0.000 2.376 1.342) 2.729 3.703 ( 0.000 0.489 0.052) 0.492 3.748 ( 0.000 1.045 1.260) 1.637 3.779 ( 0.000 -1.071 -1.078) 1.520 3.788 ( 0.000 -1.029 0.845) 1.331 3.804 ( 0.000 -2.388 -0.236) 2.400 3.852 ( 0.000 0.763 0.517) 0.922 3.860 ( 0.000 -0.008 -0.178) 0.178 3.943 ( 0.000 0.463 -0.332) 0.570 3.945 ( 0.000 0.258 -0.397) 0.473 3.966 ( 0.000 2.339 0.256) 2.353 3.970 ( 0.000 2.210 -0.033) 2.210 4.025 ( 0.000 -2.474 0.086) 2.476 4.027 ( 0.000 -2.239 -0.028) 2.240 4.089 ( 0.000 -1.479 -0.059) 1.480 4.090 ( 0.000 -1.756 -0.218) 1.769 4.172 ( 0.000 -0.291 0.478) 0.560 4.184 ( 0.000 -1.435 -0.456) 1.505 4.442 ( 0.000 1.067 0.136) 1.076 4.452 ( 0.000 0.010 -0.698) 0.699 4.485 ( 0.000 0.059 0.345) 0.350 4.486 ( 0.000 -0.110 0.211) 0.238 4.545 ( 0.000 1.066 1.064) 1.506 4.573 ( 0.000 -1.747 -1.165) 2.100 ======================= Grid point 81 (35/36) ======================= q-point: ( 0.25 0.45 0.33) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 2.11e-04 2.11e-04 2.11e-04 2.11e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 6.24e-05 6.24e-05 6.24e-05 6.24e-05 4.65e-08 4.65e-08 4.65e-08 4.65e-08 Number of triplets: 66 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.221 ( 5.077 -1.080 0.232) 5.196 1.235 ( 6.064 -2.307 -0.786) 6.536 1.279 ( 0.579 1.060 0.240) 1.232 1.335 ( -0.483 -4.125 -3.572) 5.478 1.456 ( 1.034 2.897 1.049) 3.250 1.471 ( 2.771 1.579 0.345) 3.208 1.496 ( 2.777 1.782 2.062) 3.891 1.538 ( 1.909 1.470 4.972) 5.525 1.554 ( 0.071 3.348 -2.105) 3.955 1.588 ( 5.191 1.472 -0.674) 5.438 1.603 ( -1.071 1.827 0.473) 2.170 1.648 ( 8.552 -2.554 -2.620) 9.302 1.699 ( 1.042 2.308 -0.785) 2.651 1.751 ( 3.988 -0.927 -1.960) 4.539 1.768 ( 3.852 -4.860 -4.138) 7.455 1.777 ( 0.847 -1.110 -2.501) 2.864 1.851 ( 4.691 8.501 2.728) 10.086 1.894 ( 5.903 5.885 3.828) 9.172 1.968 ( 2.223 4.988 -1.213) 5.594 2.024 ( 0.118 1.067 0.398) 1.145 2.061 ( -0.848 5.687 1.310) 5.897 2.094 ( 1.425 5.949 -0.899) 6.183 2.116 ( -2.151 1.019 4.621) 5.198 2.164 ( -0.812 6.483 -1.738) 6.760 2.207 ( -3.053 0.383 -0.825) 3.185 2.217 ( -1.943 0.723 -2.213) 3.033 2.324 ( 0.448 -7.915 4.008) 8.884 2.364 ( 2.074 -8.228 2.434) 8.827 2.374 ( 0.347 -7.446 1.787) 7.665 2.423 ( 0.165 -10.030 -2.396) 10.314 2.793 ( -5.811 2.233 1.929) 6.517 2.839 ( -7.497 -1.384 1.712) 7.814 2.872 ( -4.472 -0.178 -4.656) 6.458 2.916 ( -4.282 -3.301 -4.578) 7.085 3.025 ( -3.748 -2.312 0.505) 4.433 3.031 ( -3.547 -2.687 0.139) 4.452 3.225 ( 0.793 8.128 2.723) 8.608 3.274 ( 0.383 3.715 1.115) 3.897 3.316 ( -2.509 9.256 -0.629) 9.611 3.337 ( -3.135 6.381 -0.819) 7.157 3.397 ( 0.971 5.214 1.768) 5.590 3.469 ( -0.726 4.672 -3.218) 5.719 3.490 ( -3.539 3.236 0.886) 4.876 3.522 ( -1.893 -2.297 -0.836) 3.092 3.557 ( -0.148 -3.204 0.549) 3.254 3.566 ( -0.386 -2.322 -0.004) 2.354 3.575 ( -0.397 -1.859 0.023) 1.901 3.588 ( -0.702 -3.016 -0.875) 3.218 3.671 ( -2.143 2.748 1.557) 3.817 3.689 ( -1.938 1.611 -0.227) 2.530 3.704 ( -4.907 0.967 0.532) 5.029 3.718 ( -4.994 0.669 -0.548) 5.068 3.760 ( -0.334 0.047 1.325) 1.367 3.786 ( -0.364 -1.754 -0.508) 1.862 3.796 ( -1.418 -0.883 0.761) 1.835 3.818 ( -1.649 -2.110 -0.884) 2.820 3.876 ( 1.191 -0.203 0.170) 1.220 3.880 ( 1.035 -0.425 -0.129) 1.126 3.932 ( -1.027 0.350 -0.218) 1.106 3.935 ( -1.025 0.095 -0.345) 1.086 4.024 ( 2.724 -0.832 0.305) 2.864 4.031 ( 2.943 -1.423 -0.227) 3.276 4.153 ( -1.766 -0.372 0.445) 1.859 4.164 ( -1.836 -1.419 -0.413) 2.357 4.374 ( 10.816 0.553 0.416) 10.838 4.382 ( 11.804 -0.166 -0.153) 11.806 4.455 ( 1.046 1.105 0.489) 1.598 4.476 ( 2.243 -0.730 -1.048) 2.581 4.504 ( 0.758 0.995 0.735) 1.451 4.520 ( 1.629 1.411 -0.507) 2.214 4.531 ( -0.203 -0.608 1.600) 1.724 4.571 ( 0.406 -2.576 -1.576) 3.047 ======================= Grid point 82 (36/36) ======================= q-point: (-0.50 0.45 0.33) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 2.11e-04 2.11e-04 2.11e-04 2.11e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 6.24e-05 6.24e-05 6.24e-05 6.24e-05 4.65e-08 4.65e-08 4.65e-08 4.65e-08 Number of triplets: 50 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.271 ( -1.222 0.124 0.600) 1.367 1.271 ( 1.222 0.124 0.600) 1.367 1.302 ( -2.089 -2.791 -1.673) 3.867 1.302 ( 2.089 -2.791 -1.673) 3.867 1.474 ( -1.223 3.833 2.951) 4.990 1.474 ( 1.223 3.833 2.951) 4.990 1.521 ( -1.494 0.287 3.688) 3.990 1.521 ( 1.494 0.287 3.688) 3.990 1.575 ( -2.824 5.227 -4.233) 7.295 1.575 ( 2.824 5.227 -4.233) 7.295 1.658 ( -3.728 -1.006 -6.078) 7.201 1.658 ( 3.728 -1.006 -6.078) 7.201 1.795 ( -3.566 -1.492 1.328) 4.087 1.795 ( 3.566 -1.492 1.328) 4.087 1.845 ( -2.414 -4.904 -1.768) 5.745 1.845 ( 2.414 -4.904 -1.768) 5.745 1.960 ( -4.025 8.173 5.912) 10.860 1.960 ( 4.025 8.173 5.912) 10.860 2.016 ( -3.698 4.735 4.257) 7.363 2.016 ( 3.698 4.735 4.257) 7.363 2.134 ( -4.437 6.513 -3.664) 8.691 2.134 ( 4.437 6.513 -3.664) 8.691 2.154 ( -2.214 5.057 -3.950) 6.788 2.154 ( 2.214 5.057 -3.950) 6.788 2.298 ( -4.993 -7.954 1.803) 9.563 2.298 ( 4.993 -7.954 1.803) 9.563 2.321 ( -12.362 -7.362 0.614) 14.401 2.321 ( 12.362 -7.362 0.614) 14.401 2.436 ( -14.250 -0.090 0.981) 14.284 2.436 ( 14.250 -0.090 0.981) 14.284 2.461 ( -8.553 -3.372 -0.072) 9.194 2.461 ( 8.553 -3.372 -0.072) 9.194 2.932 ( -3.030 -1.970 -0.493) 3.648 2.932 ( 3.030 -1.970 -0.493) 3.648 2.949 ( -2.615 -3.454 -0.789) 4.403 2.949 ( 2.615 -3.454 -0.789) 4.403 3.259 ( -2.274 7.850 0.616) 8.196 3.259 ( 2.274 7.850 0.616) 8.196 3.292 ( -1.131 6.063 -0.981) 6.245 3.292 ( 1.131 6.063 -0.981) 6.245 3.421 ( -1.685 5.173 2.611) 6.035 3.421 ( 1.685 5.173 2.611) 6.035 3.483 ( -1.235 1.670 -2.442) 3.206 3.483 ( 1.235 1.670 -2.442) 3.206 3.559 ( -0.366 -2.971 0.231) 3.003 3.559 ( 0.366 -2.971 0.231) 3.003 3.573 ( -0.451 -3.564 -0.328) 3.607 3.573 ( 0.451 -3.564 -0.328) 3.607 3.653 ( -0.609 2.017 0.512) 2.168 3.653 ( 0.609 2.017 0.512) 2.168 3.672 ( -0.127 0.785 0.119) 0.804 3.672 ( 0.127 0.785 0.119) 0.804 3.772 ( -0.819 -0.155 1.015) 1.313 3.772 ( 0.819 -0.155 1.015) 1.313 3.797 ( -0.736 -2.138 -0.788) 2.394 3.797 ( 0.736 -2.138 -0.788) 2.394 3.905 ( -1.238 0.144 -0.069) 1.248 3.905 ( 1.238 0.144 -0.069) 1.248 3.908 ( -1.207 -0.094 -0.166) 1.222 3.908 ( 1.207 -0.094 -0.166) 1.222 4.090 ( -1.536 0.093 -0.025) 1.539 4.090 ( 1.536 0.093 -0.025) 1.539 4.111 ( -1.603 -1.895 0.052) 2.483 4.111 ( 1.603 -1.895 0.052) 2.483 4.476 ( -1.104 1.433 0.252) 1.827 4.476 ( 1.104 1.433 0.252) 1.827 4.484 ( -0.986 1.405 0.598) 1.818 4.484 ( 0.986 1.405 0.598) 1.818 4.537 ( -1.879 -0.101 0.320) 1.908 4.537 ( 1.879 -0.101 0.320) 1.908 4.570 ( -1.940 -2.539 -1.150) 3.396 4.570 ( 1.940 -2.539 -1.150) 3.396 =================== 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 3/9504 10.0 38.082 106.844 42.700 0.000 0.000 0.000 3/9504 20.0 11.723 37.878 11.887 0.000 0.000 0.000 3/9504 30.0 6.794 20.030 5.823 0.000 0.000 0.000 3/9504 40.0 4.809 13.062 3.690 0.000 0.000 0.000 3/9504 50.0 3.760 9.637 2.682 0.000 0.000 0.000 3/9504 60.0 3.110 7.656 2.111 0.000 0.000 0.000 3/9504 70.0 2.664 6.372 1.746 0.000 0.000 0.000 3/9504 80.0 2.335 5.471 1.493 0.000 0.000 0.000 3/9504 90.0 2.081 4.801 1.306 0.000 0.000 0.000 3/9504 100.0 1.879 4.284 1.163 0.000 0.000 0.000 3/9504 110.0 1.713 3.870 1.048 0.000 0.000 0.000 3/9504 120.0 1.574 3.531 0.955 0.000 0.000 0.000 3/9504 130.0 1.457 3.248 0.878 0.000 0.000 0.000 3/9504 140.0 1.355 3.009 0.812 0.000 0.000 0.000 3/9504 150.0 1.267 2.802 0.756 0.000 0.000 0.000 3/9504 160.0 1.190 2.623 0.707 0.000 0.000 0.000 3/9504 170.0 1.122 2.466 0.664 0.000 0.000 0.000 3/9504 180.0 1.061 2.326 0.626 0.000 0.000 0.000 3/9504 190.0 1.006 2.202 0.593 0.000 0.000 0.000 3/9504 200.0 0.957 2.091 0.562 0.000 0.000 0.000 3/9504 210.0 0.912 1.990 0.535 0.000 0.000 0.000 3/9504 220.0 0.872 1.899 0.511 0.000 0.000 0.000 3/9504 230.0 0.834 1.816 0.488 0.000 0.000 0.000 3/9504 240.0 0.800 1.740 0.467 0.000 0.000 0.000 3/9504 250.0 0.769 1.670 0.449 0.000 0.000 0.000 3/9504 260.0 0.740 1.605 0.431 0.000 0.000 0.000 3/9504 270.0 0.713 1.545 0.415 0.000 0.000 0.000 3/9504 280.0 0.688 1.490 0.400 0.000 0.000 0.000 3/9504 290.0 0.664 1.438 0.386 0.000 0.000 0.000 3/9504 300.0 0.642 1.390 0.373 0.000 0.000 0.000 3/9504 310.0 0.622 1.345 0.361 0.000 0.000 0.000 3/9504 320.0 0.603 1.303 0.350 0.000 0.000 0.000 3/9504 330.0 0.585 1.264 0.339 0.000 0.000 0.000 3/9504 340.0 0.568 1.227 0.329 0.000 0.000 0.000 3/9504 350.0 0.552 1.191 0.320 0.000 0.000 0.000 3/9504 360.0 0.536 1.158 0.311 0.000 0.000 0.000 3/9504 370.0 0.522 1.127 0.302 0.000 0.000 0.000 3/9504 380.0 0.508 1.097 0.294 0.000 0.000 0.000 3/9504 390.0 0.496 1.069 0.287 0.000 0.000 0.000 3/9504 400.0 0.483 1.042 0.280 0.000 0.000 0.000 3/9504 410.0 0.472 1.017 0.273 0.000 0.000 0.000 3/9504 420.0 0.461 0.993 0.266 0.000 0.000 0.000 3/9504 430.0 0.450 0.970 0.260 0.000 0.000 0.000 3/9504 440.0 0.440 0.948 0.254 0.000 0.000 0.000 3/9504 450.0 0.430 0.927 0.248 0.000 0.000 0.000 3/9504 460.0 0.421 0.907 0.243 0.000 0.000 0.000 3/9504 470.0 0.412 0.887 0.238 0.000 0.000 0.000 3/9504 480.0 0.403 0.869 0.233 0.000 0.000 0.000 3/9504 490.0 0.395 0.851 0.228 0.000 0.000 0.000 3/9504 500.0 0.387 0.834 0.224 0.000 0.000 0.000 3/9504 510.0 0.380 0.818 0.219 0.000 0.000 0.000 3/9504 520.0 0.373 0.802 0.215 0.000 0.000 0.000 3/9504 530.0 0.366 0.787 0.211 0.000 0.000 0.000 3/9504 540.0 0.359 0.772 0.207 0.000 0.000 0.000 3/9504 550.0 0.352 0.758 0.203 0.000 0.000 0.000 3/9504 560.0 0.346 0.745 0.200 0.000 0.000 0.000 3/9504 570.0 0.340 0.732 0.196 0.000 0.000 0.000 3/9504 580.0 0.334 0.719 0.193 0.000 0.000 0.000 3/9504 590.0 0.329 0.707 0.189 0.000 0.000 0.000 3/9504 600.0 0.323 0.695 0.186 0.000 0.000 0.000 3/9504 610.0 0.318 0.684 0.183 0.000 0.000 0.000 3/9504 620.0 0.313 0.673 0.180 0.000 0.000 0.000 3/9504 630.0 0.308 0.662 0.177 0.000 0.000 0.000 3/9504 640.0 0.303 0.652 0.175 0.000 0.000 0.000 3/9504 650.0 0.298 0.642 0.172 0.000 0.000 0.000 3/9504 660.0 0.294 0.632 0.169 0.000 0.000 0.000 3/9504 670.0 0.290 0.623 0.167 0.000 0.000 0.000 3/9504 680.0 0.285 0.614 0.164 0.000 0.000 0.000 3/9504 690.0 0.281 0.605 0.162 0.000 0.000 0.000 3/9504 700.0 0.277 0.596 0.160 0.000 0.000 0.000 3/9504 710.0 0.273 0.588 0.157 0.000 0.000 0.000 3/9504 720.0 0.270 0.580 0.155 0.000 0.000 0.000 3/9504 730.0 0.266 0.572 0.153 0.000 0.000 0.000 3/9504 740.0 0.262 0.564 0.151 0.000 0.000 0.000 3/9504 750.0 0.259 0.556 0.149 0.000 0.000 0.000 3/9504 760.0 0.255 0.549 0.147 0.000 0.000 0.000 3/9504 770.0 0.252 0.542 0.145 0.000 0.000 0.000 3/9504 780.0 0.249 0.535 0.143 0.000 0.000 0.000 3/9504 790.0 0.246 0.528 0.142 0.000 0.000 0.000 3/9504 800.0 0.243 0.522 0.140 0.000 0.000 0.000 3/9504 810.0 0.240 0.515 0.138 0.000 0.000 0.000 3/9504 820.0 0.237 0.509 0.136 0.000 0.000 0.000 3/9504 830.0 0.234 0.503 0.135 0.000 0.000 0.000 3/9504 840.0 0.231 0.497 0.133 0.000 0.000 0.000 3/9504 850.0 0.229 0.491 0.132 0.000 0.000 0.000 3/9504 860.0 0.226 0.485 0.130 0.000 0.000 0.000 3/9504 870.0 0.223 0.480 0.129 0.000 0.000 0.000 3/9504 880.0 0.221 0.474 0.127 0.000 0.000 0.000 3/9504 890.0 0.218 0.469 0.126 0.000 0.000 0.000 3/9504 900.0 0.216 0.464 0.124 0.000 0.000 0.000 3/9504 910.0 0.214 0.459 0.123 0.000 0.000 0.000 3/9504 920.0 0.211 0.454 0.122 0.000 0.000 0.000 3/9504 930.0 0.209 0.449 0.120 0.000 0.000 0.000 3/9504 940.0 0.207 0.444 0.119 0.000 0.000 0.000 3/9504 950.0 0.205 0.439 0.118 0.000 0.000 0.000 3/9504 960.0 0.202 0.435 0.116 0.000 0.000 0.000 3/9504 970.0 0.200 0.430 0.115 0.000 0.000 0.000 3/9504 980.0 0.198 0.426 0.114 0.000 0.000 0.000 3/9504 990.0 0.196 0.422 0.113 0.000 0.000 0.000 3/9504 1000.0 0.194 0.417 0.112 0.000 0.000 0.000 3/9504 Thermal conductivity related properties were written into "kappa-m4113.hdf5". Summary of calculation was written in "phono3py.yaml". -------------------------[time 2026-01-08 02:58:18]------------------------- _ ___ _ __ __| | / _ \ '_ \ / _` | | __/ | | | (_| | \___|_| |_|\__,_|