----------------------------- ------- calculate fc2 ------- ----------------------------- _ _ __ | |__ ___ _ __ ___ _ __ _ _ | '_ \| '_ \ / _ \| '_ \ / _ \ | '_ \| | | | | |_) | | | | (_) | | | | (_) || |_) | |_| | | .__/|_| |_|\___/|_| |_|\___(_) .__/ \__, | |_| |_| |___/ 2.47.1 -------------------------[time 2026-01-08 03:35:19]------------------------- Compiled with OpenMP support (max 128 threads). Running in phonopy.load mode. Python version 3.14.2 Spglib version 2.6.1 Crystal structure was read from "phonopy_mlp_eval_fc2_dataset.yaml.xz". Unit of length: angstrom Settings: Supercell: [2 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 10.942855610000001 0.000000000000000 0.000000000000000 b 0.000000000000000 4.115851230000001 0.000000000000000 c 0.000000000000000 0.000000000000000 13.328760219999999 Atomic positions (fractional): *1 Cu 0.73362482781390 0.25000000000000 0.72226611535408 63.546 2 Cu 0.26637517218611 0.75000000000000 0.27773388464592 63.546 3 Cu 0.23362482781389 0.25000000000000 0.77773388464592 63.546 4 Cu 0.76637517218610 0.75000000000000 0.22226611535408 63.546 *5 Se 0.60358251745913 0.75000000000000 0.09737446373275 78.960 6 Se 0.39641748254087 0.25000000000000 0.90262553626725 78.960 7 Se 0.10358251745913 0.75000000000000 0.40262553626725 78.960 8 Se 0.89641748254087 0.25000000000000 0.59737446373275 78.960 *9 Se 0.55161895000175 0.25000000000000 0.61513381284946 78.960 10 Se 0.44838104999825 0.75000000000000 0.38486618715054 78.960 11 Se 0.05161895000175 0.25000000000000 0.88486618715054 78.960 12 Se 0.94838104999825 0.75000000000000 0.11513381284945 78.960 *13 Se 0.73828654428587 0.75000000000000 0.82863153669310 78.960 14 Se 0.26171345571413 0.25000000000000 0.17136846330690 78.960 15 Se 0.23828654428587 0.75000000000000 0.67136846330690 78.960 16 Se 0.76171345571413 0.25000000000000 0.32863153669310 78.960 *17 Sr 0.71410160938724 0.75000000000000 0.49863478722131 87.620 18 Sr 0.28589839061276 0.25000000000000 0.50136521277869 87.620 19 Sr 0.21410160938724 0.75000000000000 0.00136521277869 87.620 20 Sr 0.78589839061276 0.25000000000000 0.99863478722131 87.620 *21 Pr 0.98122357970947 0.75000000000000 0.73540572787032 140.908 22 Pr 0.01877642029053 0.25000000000000 0.26459427212968 140.908 23 Pr 0.48122357970947 0.75000000000000 0.76459427212968 140.908 24 Pr 0.51877642029053 0.25000000000000 0.23540572787032 140.908 -------------------------------- unit cell --------------------------------- Lattice vectors: a 10.942855610000001 0.000000000000000 0.000000000000000 b 0.000000000000000 4.115851230000001 0.000000000000000 c 0.000000000000000 0.000000000000000 13.328760219999999 Atomic positions (fractional): *1 Cu 0.73362482781390 0.25000000000000 0.72226611535408 63.546 > 1 2 Cu 0.26637517218611 0.75000000000000 0.27773388464592 63.546 > 2 3 Cu 0.23362482781389 0.25000000000000 0.77773388464592 63.546 > 3 4 Cu 0.76637517218610 0.75000000000000 0.22226611535408 63.546 > 4 *5 Se 0.60358251745913 0.75000000000000 0.09737446373275 78.960 > 5 6 Se 0.39641748254087 0.25000000000000 0.90262553626725 78.960 > 6 7 Se 0.10358251745913 0.75000000000000 0.40262553626725 78.960 > 7 8 Se 0.89641748254087 0.25000000000000 0.59737446373275 78.960 > 8 *9 Se 0.55161895000175 0.25000000000000 0.61513381284946 78.960 > 9 10 Se 0.44838104999825 0.75000000000000 0.38486618715054 78.960 > 10 11 Se 0.05161895000175 0.25000000000000 0.88486618715054 78.960 > 11 12 Se 0.94838104999825 0.75000000000000 0.11513381284945 78.960 > 12 *13 Se 0.73828654428587 0.75000000000000 0.82863153669310 78.960 > 13 14 Se 0.26171345571413 0.25000000000000 0.17136846330690 78.960 > 14 15 Se 0.23828654428587 0.75000000000000 0.67136846330690 78.960 > 15 16 Se 0.76171345571413 0.25000000000000 0.32863153669310 78.960 > 16 *17 Sr 0.71410160938724 0.75000000000000 0.49863478722131 87.620 > 17 18 Sr 0.28589839061276 0.25000000000000 0.50136521277869 87.620 > 18 19 Sr 0.21410160938724 0.75000000000000 0.00136521277869 87.620 > 19 20 Sr 0.78589839061276 0.25000000000000 0.99863478722131 87.620 > 20 *21 Pr 0.98122357970947 0.75000000000000 0.73540572787032 140.908 > 21 22 Pr 0.01877642029053 0.25000000000000 0.26459427212968 140.908 > 22 23 Pr 0.48122357970947 0.75000000000000 0.76459427212968 140.908 > 23 24 Pr 0.51877642029053 0.25000000000000 0.23540572787032 140.908 > 24 -------------------------------- super cell -------------------------------- Lattice vectors: a 21.885711220000001 0.000000000000000 0.000000000000000 b 0.000000000000000 12.347553690000005 0.000000000000000 c 0.000000000000000 0.000000000000000 13.328760219999999 Atomic positions (fractional): *1 Cu 0.36681241390695 0.08333333333333 0.72226611535408 63.546 > 1 2 Cu 0.86681241390695 0.08333333333333 0.72226611535408 63.546 > 1 3 Cu 0.36681241390695 0.41666666666667 0.72226611535408 63.546 > 1 4 Cu 0.86681241390695 0.41666666666667 0.72226611535408 63.546 > 1 5 Cu 0.36681241390695 0.75000000000000 0.72226611535408 63.546 > 1 6 Cu 0.86681241390695 0.75000000000000 0.72226611535408 63.546 > 1 7 Cu 0.13318758609305 0.25000000000000 0.27773388464592 63.546 > 2 8 Cu 0.63318758609305 0.25000000000000 0.27773388464592 63.546 > 2 9 Cu 0.13318758609305 0.58333333333333 0.27773388464592 63.546 > 2 10 Cu 0.63318758609305 0.58333333333333 0.27773388464592 63.546 > 2 11 Cu 0.13318758609305 0.91666666666667 0.27773388464592 63.546 > 2 12 Cu 0.63318758609305 0.91666666666667 0.27773388464592 63.546 > 2 13 Cu 0.11681241390695 0.08333333333333 0.77773388464592 63.546 > 3 14 Cu 0.61681241390695 0.08333333333333 0.77773388464592 63.546 > 3 15 Cu 0.11681241390695 0.41666666666667 0.77773388464592 63.546 > 3 16 Cu 0.61681241390695 0.41666666666667 0.77773388464592 63.546 > 3 17 Cu 0.11681241390695 0.75000000000000 0.77773388464592 63.546 > 3 18 Cu 0.61681241390695 0.75000000000000 0.77773388464592 63.546 > 3 19 Cu 0.38318758609305 0.25000000000000 0.22226611535408 63.546 > 4 20 Cu 0.88318758609305 0.25000000000000 0.22226611535408 63.546 > 4 21 Cu 0.38318758609305 0.58333333333333 0.22226611535408 63.546 > 4 22 Cu 0.88318758609305 0.58333333333333 0.22226611535408 63.546 > 4 23 Cu 0.38318758609305 0.91666666666667 0.22226611535408 63.546 > 4 24 Cu 0.88318758609305 0.91666666666667 0.22226611535408 63.546 > 4 *25 Se 0.30179125872956 0.25000000000000 0.09737446373275 78.960 > 5 26 Se 0.80179125872956 0.25000000000000 0.09737446373275 78.960 > 5 27 Se 0.30179125872956 0.58333333333333 0.09737446373275 78.960 > 5 28 Se 0.80179125872956 0.58333333333333 0.09737446373275 78.960 > 5 29 Se 0.30179125872956 0.91666666666667 0.09737446373275 78.960 > 5 30 Se 0.80179125872956 0.91666666666667 0.09737446373275 78.960 > 5 31 Se 0.19820874127044 0.08333333333333 0.90262553626725 78.960 > 6 32 Se 0.69820874127044 0.08333333333333 0.90262553626725 78.960 > 6 33 Se 0.19820874127044 0.41666666666667 0.90262553626725 78.960 > 6 34 Se 0.69820874127044 0.41666666666667 0.90262553626725 78.960 > 6 35 Se 0.19820874127044 0.75000000000000 0.90262553626725 78.960 > 6 36 Se 0.69820874127044 0.75000000000000 0.90262553626725 78.960 > 6 37 Se 0.05179125872956 0.25000000000000 0.40262553626725 78.960 > 7 38 Se 0.55179125872956 0.25000000000000 0.40262553626725 78.960 > 7 39 Se 0.05179125872956 0.58333333333333 0.40262553626725 78.960 > 7 40 Se 0.55179125872956 0.58333333333333 0.40262553626725 78.960 > 7 41 Se 0.05179125872956 0.91666666666667 0.40262553626725 78.960 > 7 42 Se 0.55179125872956 0.91666666666667 0.40262553626725 78.960 > 7 43 Se 0.44820874127044 0.08333333333333 0.59737446373275 78.960 > 8 44 Se 0.94820874127044 0.08333333333333 0.59737446373275 78.960 > 8 45 Se 0.44820874127044 0.41666666666667 0.59737446373275 78.960 > 8 46 Se 0.94820874127044 0.41666666666667 0.59737446373275 78.960 > 8 47 Se 0.44820874127044 0.75000000000000 0.59737446373275 78.960 > 8 48 Se 0.94820874127044 0.75000000000000 0.59737446373275 78.960 > 8 *49 Se 0.27580947500087 0.08333333333333 0.61513381284946 78.960 > 9 50 Se 0.77580947500087 0.08333333333333 0.61513381284946 78.960 > 9 51 Se 0.27580947500087 0.41666666666667 0.61513381284946 78.960 > 9 52 Se 0.77580947500087 0.41666666666667 0.61513381284946 78.960 > 9 53 Se 0.27580947500087 0.75000000000000 0.61513381284946 78.960 > 9 54 Se 0.77580947500087 0.75000000000000 0.61513381284946 78.960 > 9 55 Se 0.22419052499913 0.25000000000000 0.38486618715054 78.960 > 10 56 Se 0.72419052499913 0.25000000000000 0.38486618715054 78.960 > 10 57 Se 0.22419052499913 0.58333333333333 0.38486618715054 78.960 > 10 58 Se 0.72419052499913 0.58333333333333 0.38486618715054 78.960 > 10 59 Se 0.22419052499913 0.91666666666667 0.38486618715054 78.960 > 10 60 Se 0.72419052499913 0.91666666666667 0.38486618715054 78.960 > 10 61 Se 0.02580947500087 0.08333333333333 0.88486618715054 78.960 > 11 62 Se 0.52580947500087 0.08333333333333 0.88486618715054 78.960 > 11 63 Se 0.02580947500087 0.41666666666667 0.88486618715054 78.960 > 11 64 Se 0.52580947500087 0.41666666666667 0.88486618715054 78.960 > 11 65 Se 0.02580947500087 0.75000000000000 0.88486618715054 78.960 > 11 66 Se 0.52580947500087 0.75000000000000 0.88486618715054 78.960 > 11 67 Se 0.47419052499913 0.25000000000000 0.11513381284945 78.960 > 12 68 Se 0.97419052499913 0.25000000000000 0.11513381284945 78.960 > 12 69 Se 0.47419052499913 0.58333333333333 0.11513381284945 78.960 > 12 70 Se 0.97419052499913 0.58333333333333 0.11513381284945 78.960 > 12 71 Se 0.47419052499913 0.91666666666667 0.11513381284945 78.960 > 12 72 Se 0.97419052499913 0.91666666666667 0.11513381284945 78.960 > 12 *73 Se 0.36914327214293 0.25000000000000 0.82863153669310 78.960 > 13 74 Se 0.86914327214293 0.25000000000000 0.82863153669310 78.960 > 13 75 Se 0.36914327214293 0.58333333333333 0.82863153669310 78.960 > 13 76 Se 0.86914327214293 0.58333333333333 0.82863153669310 78.960 > 13 77 Se 0.36914327214293 0.91666666666667 0.82863153669310 78.960 > 13 78 Se 0.86914327214293 0.91666666666667 0.82863153669310 78.960 > 13 79 Se 0.13085672785707 0.08333333333333 0.17136846330690 78.960 > 14 80 Se 0.63085672785707 0.08333333333333 0.17136846330690 78.960 > 14 81 Se 0.13085672785707 0.41666666666667 0.17136846330690 78.960 > 14 82 Se 0.63085672785707 0.41666666666667 0.17136846330690 78.960 > 14 83 Se 0.13085672785707 0.75000000000000 0.17136846330690 78.960 > 14 84 Se 0.63085672785707 0.75000000000000 0.17136846330690 78.960 > 14 85 Se 0.11914327214293 0.25000000000000 0.67136846330690 78.960 > 15 86 Se 0.61914327214293 0.25000000000000 0.67136846330690 78.960 > 15 87 Se 0.11914327214293 0.58333333333333 0.67136846330690 78.960 > 15 88 Se 0.61914327214293 0.58333333333333 0.67136846330690 78.960 > 15 89 Se 0.11914327214293 0.91666666666667 0.67136846330690 78.960 > 15 90 Se 0.61914327214293 0.91666666666667 0.67136846330690 78.960 > 15 91 Se 0.38085672785707 0.08333333333333 0.32863153669310 78.960 > 16 92 Se 0.88085672785707 0.08333333333333 0.32863153669310 78.960 > 16 93 Se 0.38085672785707 0.41666666666667 0.32863153669310 78.960 > 16 94 Se 0.88085672785707 0.41666666666667 0.32863153669310 78.960 > 16 95 Se 0.38085672785707 0.75000000000000 0.32863153669310 78.960 > 16 96 Se 0.88085672785707 0.75000000000000 0.32863153669310 78.960 > 16 *97 Sr 0.35705080469362 0.25000000000000 0.49863478722131 87.620 > 17 98 Sr 0.85705080469362 0.25000000000000 0.49863478722131 87.620 > 17 99 Sr 0.35705080469362 0.58333333333333 0.49863478722131 87.620 > 17 100 Sr 0.85705080469362 0.58333333333333 0.49863478722131 87.620 > 17 101 Sr 0.35705080469362 0.91666666666667 0.49863478722131 87.620 > 17 102 Sr 0.85705080469362 0.91666666666667 0.49863478722131 87.620 > 17 103 Sr 0.14294919530638 0.08333333333333 0.50136521277869 87.620 > 18 104 Sr 0.64294919530638 0.08333333333333 0.50136521277869 87.620 > 18 105 Sr 0.14294919530638 0.41666666666667 0.50136521277869 87.620 > 18 106 Sr 0.64294919530638 0.41666666666667 0.50136521277869 87.620 > 18 107 Sr 0.14294919530638 0.75000000000000 0.50136521277869 87.620 > 18 108 Sr 0.64294919530638 0.75000000000000 0.50136521277869 87.620 > 18 109 Sr 0.10705080469362 0.25000000000000 0.00136521277869 87.620 > 19 110 Sr 0.60705080469362 0.25000000000000 0.00136521277869 87.620 > 19 111 Sr 0.10705080469362 0.58333333333333 0.00136521277869 87.620 > 19 112 Sr 0.60705080469362 0.58333333333333 0.00136521277869 87.620 > 19 113 Sr 0.10705080469362 0.91666666666667 0.00136521277869 87.620 > 19 114 Sr 0.60705080469362 0.91666666666667 0.00136521277869 87.620 > 19 115 Sr 0.39294919530638 0.08333333333333 0.99863478722131 87.620 > 20 116 Sr 0.89294919530638 0.08333333333333 0.99863478722131 87.620 > 20 117 Sr 0.39294919530638 0.41666666666667 0.99863478722131 87.620 > 20 118 Sr 0.89294919530638 0.41666666666667 0.99863478722131 87.620 > 20 119 Sr 0.39294919530638 0.75000000000000 0.99863478722131 87.620 > 20 120 Sr 0.89294919530638 0.75000000000000 0.99863478722131 87.620 > 20 *121 Pr 0.49061178985474 0.25000000000000 0.73540572787032 140.908 > 21 122 Pr 0.99061178985474 0.25000000000000 0.73540572787032 140.908 > 21 123 Pr 0.49061178985474 0.58333333333333 0.73540572787032 140.908 > 21 124 Pr 0.99061178985474 0.58333333333333 0.73540572787032 140.908 > 21 125 Pr 0.49061178985474 0.91666666666667 0.73540572787032 140.908 > 21 126 Pr 0.99061178985474 0.91666666666667 0.73540572787032 140.908 > 21 127 Pr 0.00938821014526 0.08333333333333 0.26459427212968 140.908 > 22 128 Pr 0.50938821014526 0.08333333333333 0.26459427212968 140.908 > 22 129 Pr 0.00938821014526 0.41666666666667 0.26459427212968 140.908 > 22 130 Pr 0.50938821014526 0.41666666666667 0.26459427212968 140.908 > 22 131 Pr 0.00938821014526 0.75000000000000 0.26459427212968 140.908 > 22 132 Pr 0.50938821014526 0.75000000000000 0.26459427212968 140.908 > 22 133 Pr 0.24061178985474 0.25000000000000 0.76459427212968 140.908 > 23 134 Pr 0.74061178985474 0.25000000000000 0.76459427212968 140.908 > 23 135 Pr 0.24061178985474 0.58333333333333 0.76459427212968 140.908 > 23 136 Pr 0.74061178985474 0.58333333333333 0.76459427212968 140.908 > 23 137 Pr 0.24061178985474 0.91666666666667 0.76459427212968 140.908 > 23 138 Pr 0.74061178985474 0.91666666666667 0.76459427212968 140.908 > 23 139 Pr 0.25938821014526 0.08333333333333 0.23540572787032 140.908 > 24 140 Pr 0.75938821014526 0.08333333333333 0.23540572787032 140.908 > 24 141 Pr 0.25938821014526 0.41666666666667 0.23540572787032 140.908 > 24 142 Pr 0.75938821014526 0.41666666666667 0.23540572787032 140.908 > 24 143 Pr 0.25938821014526 0.75000000000000 0.23540572787032 140.908 > 24 144 Pr 0.75938821014526 0.75000000000000 0.23540572787032 140.908 > 24 ---------------------------------------------------------------------------- NAC parameters were read from "phonopy_mlp_eval_fc2_dataset.yaml.xz". --------------------------- Dielectric constant ---------------------------- 8.8831697 0.0000000 0.0000000 0.0000000 9.2045877 0.0000000 0.0000000 0.0000000 7.5012328 -------------------------- Born effective charges -------------------------- 1 Cu 0.2177574 0.0000000 0.0650600 0.0000000 0.6377005 0.0000000 0.0686337 0.0000000 0.4251568 2 Cu 0.2177574 0.0000000 0.0650600 0.0000000 0.6377005 0.0000000 0.0686337 0.0000000 0.4251568 3 Cu 0.2177574 0.0000000 -0.0650600 0.0000000 0.6377005 0.0000000 -0.0686337 0.0000000 0.4251568 4 Cu 0.2177574 0.0000000 -0.0650600 0.0000000 0.6377005 0.0000000 -0.0686337 0.0000000 0.4251568 5 Se -2.0767187 0.0000000 0.6092466 0.0000000 -3.1056749 0.0000000 0.4741791 0.0000000 -2.0785376 6 Se -2.0767187 0.0000000 0.6092466 0.0000000 -3.1056749 0.0000000 0.4741791 0.0000000 -2.0785376 7 Se -2.0767187 0.0000000 -0.6092466 0.0000000 -3.1056749 0.0000000 -0.4741791 0.0000000 -2.0785376 8 Se -2.0767187 0.0000000 -0.6092466 0.0000000 -3.1056749 0.0000000 -0.4741791 0.0000000 -2.0785376 9 Se -2.3882302 0.0000000 0.4150326 0.0000000 -3.0013797 0.0000000 0.1067855 0.0000000 -2.3457959 10 Se -2.3882302 0.0000000 0.4150326 0.0000000 -3.0013797 0.0000000 0.1067855 0.0000000 -2.3457959 11 Se -2.3882302 0.0000000 -0.4150326 0.0000000 -3.0013797 0.0000000 -0.1067855 0.0000000 -2.3457959 12 Se -2.3882302 0.0000000 -0.4150326 0.0000000 -3.0013797 0.0000000 -0.1067855 0.0000000 -2.3457959 13 Se -3.3875939 0.0000000 -0.0374754 0.0000000 -2.1724322 0.0000000 -0.1468516 0.0000000 -1.9192938 14 Se -3.3875939 0.0000000 -0.0374754 0.0000000 -2.1724322 0.0000000 -0.1468516 0.0000000 -1.9192938 15 Se -3.3875939 0.0000000 0.0374754 0.0000000 -2.1724322 0.0000000 0.1468516 0.0000000 -1.9192938 16 Se -3.3875939 0.0000000 0.0374754 0.0000000 -2.1724322 0.0000000 0.1468516 0.0000000 -1.9192938 17 Sr 2.4398636 0.0000000 -0.0320479 0.0000000 2.7214908 0.0000000 0.1952736 0.0000000 3.3820216 18 Sr 2.4398636 0.0000000 -0.0320479 0.0000000 2.7214908 0.0000000 0.1952736 0.0000000 3.3820216 19 Sr 2.4398636 0.0000000 0.0320479 0.0000000 2.7214908 0.0000000 -0.1952736 0.0000000 3.3820216 20 Sr 2.4398636 0.0000000 0.0320479 0.0000000 2.7214908 0.0000000 -0.1952736 0.0000000 3.3820216 21 Pr 5.1949219 0.0000000 0.6550652 0.0000000 4.9202955 0.0000000 0.3233064 0.0000000 2.5364489 22 Pr 5.1949219 0.0000000 0.6550652 0.0000000 4.9202955 0.0000000 0.3233064 0.0000000 2.5364489 23 Pr 5.1949219 0.0000000 -0.6550652 0.0000000 4.9202955 0.0000000 -0.3233064 0.0000000 2.5364489 24 Pr 5.1949219 0.0000000 -0.6550652 0.0000000 4.9202955 0.0000000 -0.3233064 0.0000000 2.5364489 ---------------------------------------------------------------------------- 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): 0.004 Solver_block: 100 / 400 - Time: 0.775 Solver_block: 200 / 400 - Time: 0.734 Solver_block: 300 / 400 - Time: 0.730 Solver_block: 400 / 400 - Time: 0.743 Solver: Calculate X.T @ X and X.T @ y (disp @ compr @ eigvecs).T @ (disp @ compr @ eigvecs): 3.057 --------------------------------- 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 (yy) -0.00000000 (yy) 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 03:35:44]------------------------- _ ___ _ __ __| | / _ \ '_ \ / _` | | __/ | | | (_| | \___|_| |_|\__,_| ---------------------------- ------ calculate fc3 ------- ---------------------------- _ _____ _ __ | |__ ___ _ __ ___|___ / _ __ _ _ | '_ \| '_ \ / _ \| '_ \ / _ \ |_ \| '_ \| | | | | |_) | | | | (_) | | | | (_) |__) | |_) | |_| | | .__/|_| |_|\___/|_| |_|\___/____/| .__/ \__, | |_| |_| |___/ 3.23.0 -------------------------[time 2026-01-08 03:35:44]------------------------- 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 10.942855610000001 0.000000000000000 0.000000000000000 b 0.000000000000000 4.115851230000001 0.000000000000000 c 0.000000000000000 0.000000000000000 13.328760219999999 Atomic positions (fractional): 1 Cu 0.73362482781390 0.25000000000000 0.72226611535408 63.546 2 Cu 0.26637517218611 0.75000000000000 0.27773388464592 63.546 3 Cu 0.23362482781389 0.25000000000000 0.77773388464592 63.546 4 Cu 0.76637517218610 0.75000000000000 0.22226611535408 63.546 5 Se 0.60358251745913 0.75000000000000 0.09737446373275 78.960 6 Se 0.39641748254087 0.25000000000000 0.90262553626725 78.960 7 Se 0.10358251745913 0.75000000000000 0.40262553626725 78.960 8 Se 0.89641748254087 0.25000000000000 0.59737446373275 78.960 9 Se 0.55161895000175 0.25000000000000 0.61513381284946 78.960 10 Se 0.44838104999825 0.75000000000000 0.38486618715054 78.960 11 Se 0.05161895000175 0.25000000000000 0.88486618715054 78.960 12 Se 0.94838104999825 0.75000000000000 0.11513381284945 78.960 13 Se 0.73828654428587 0.75000000000000 0.82863153669310 78.960 14 Se 0.26171345571413 0.25000000000000 0.17136846330690 78.960 15 Se 0.23828654428587 0.75000000000000 0.67136846330690 78.960 16 Se 0.76171345571413 0.25000000000000 0.32863153669310 78.960 17 Sr 0.71410160938724 0.75000000000000 0.49863478722131 87.620 18 Sr 0.28589839061276 0.25000000000000 0.50136521277869 87.620 19 Sr 0.21410160938724 0.75000000000000 0.00136521277869 87.620 20 Sr 0.78589839061276 0.25000000000000 0.99863478722131 87.620 21 Pr 0.98122357970947 0.75000000000000 0.73540572787032 140.908 22 Pr 0.01877642029053 0.25000000000000 0.26459427212968 140.908 23 Pr 0.48122357970947 0.75000000000000 0.76459427212968 140.908 24 Pr 0.51877642029053 0.25000000000000 0.23540572787032 140.908 -------------------------------- supercell --------------------------------- Lattice vectors: a 21.885711220000001 0.000000000000000 0.000000000000000 b 0.000000000000000 12.347553690000005 0.000000000000000 c 0.000000000000000 0.000000000000000 13.328760219999999 Atomic positions (fractional): 1 Cu 0.36681241390695 0.08333333333333 0.72226611535408 63.546 > 1 2 Cu 0.86681241390695 0.08333333333333 0.72226611535408 63.546 > 1 3 Cu 0.36681241390695 0.41666666666667 0.72226611535408 63.546 > 1 4 Cu 0.86681241390695 0.41666666666667 0.72226611535408 63.546 > 1 5 Cu 0.36681241390695 0.75000000000000 0.72226611535408 63.546 > 1 6 Cu 0.86681241390695 0.75000000000000 0.72226611535408 63.546 > 1 7 Cu 0.13318758609305 0.25000000000000 0.27773388464592 63.546 > 7 8 Cu 0.63318758609305 0.25000000000000 0.27773388464592 63.546 > 7 9 Cu 0.13318758609305 0.58333333333333 0.27773388464592 63.546 > 7 10 Cu 0.63318758609305 0.58333333333333 0.27773388464592 63.546 > 7 11 Cu 0.13318758609305 0.91666666666667 0.27773388464592 63.546 > 7 12 Cu 0.63318758609305 0.91666666666667 0.27773388464592 63.546 > 7 13 Cu 0.11681241390695 0.08333333333333 0.77773388464592 63.546 > 13 14 Cu 0.61681241390695 0.08333333333333 0.77773388464592 63.546 > 13 15 Cu 0.11681241390695 0.41666666666667 0.77773388464592 63.546 > 13 16 Cu 0.61681241390695 0.41666666666667 0.77773388464592 63.546 > 13 17 Cu 0.11681241390695 0.75000000000000 0.77773388464592 63.546 > 13 18 Cu 0.61681241390695 0.75000000000000 0.77773388464592 63.546 > 13 19 Cu 0.38318758609305 0.25000000000000 0.22226611535408 63.546 > 19 20 Cu 0.88318758609305 0.25000000000000 0.22226611535408 63.546 > 19 21 Cu 0.38318758609305 0.58333333333333 0.22226611535408 63.546 > 19 22 Cu 0.88318758609305 0.58333333333333 0.22226611535408 63.546 > 19 23 Cu 0.38318758609305 0.91666666666667 0.22226611535408 63.546 > 19 24 Cu 0.88318758609305 0.91666666666667 0.22226611535408 63.546 > 19 25 Se 0.30179125872956 0.25000000000000 0.09737446373275 78.960 > 25 26 Se 0.80179125872956 0.25000000000000 0.09737446373275 78.960 > 25 27 Se 0.30179125872956 0.58333333333333 0.09737446373275 78.960 > 25 28 Se 0.80179125872956 0.58333333333333 0.09737446373275 78.960 > 25 29 Se 0.30179125872956 0.91666666666667 0.09737446373275 78.960 > 25 30 Se 0.80179125872956 0.91666666666667 0.09737446373275 78.960 > 25 31 Se 0.19820874127044 0.08333333333333 0.90262553626725 78.960 > 31 32 Se 0.69820874127044 0.08333333333333 0.90262553626725 78.960 > 31 33 Se 0.19820874127044 0.41666666666667 0.90262553626725 78.960 > 31 34 Se 0.69820874127044 0.41666666666667 0.90262553626725 78.960 > 31 35 Se 0.19820874127044 0.75000000000000 0.90262553626725 78.960 > 31 36 Se 0.69820874127044 0.75000000000000 0.90262553626725 78.960 > 31 37 Se 0.05179125872956 0.25000000000000 0.40262553626725 78.960 > 37 38 Se 0.55179125872956 0.25000000000000 0.40262553626725 78.960 > 37 39 Se 0.05179125872956 0.58333333333333 0.40262553626725 78.960 > 37 40 Se 0.55179125872956 0.58333333333333 0.40262553626725 78.960 > 37 41 Se 0.05179125872956 0.91666666666667 0.40262553626725 78.960 > 37 42 Se 0.55179125872956 0.91666666666667 0.40262553626725 78.960 > 37 43 Se 0.44820874127044 0.08333333333333 0.59737446373275 78.960 > 43 44 Se 0.94820874127044 0.08333333333333 0.59737446373275 78.960 > 43 45 Se 0.44820874127044 0.41666666666667 0.59737446373275 78.960 > 43 46 Se 0.94820874127044 0.41666666666667 0.59737446373275 78.960 > 43 47 Se 0.44820874127044 0.75000000000000 0.59737446373275 78.960 > 43 48 Se 0.94820874127044 0.75000000000000 0.59737446373275 78.960 > 43 49 Se 0.27580947500087 0.08333333333333 0.61513381284946 78.960 > 49 50 Se 0.77580947500087 0.08333333333333 0.61513381284946 78.960 > 49 51 Se 0.27580947500087 0.41666666666667 0.61513381284946 78.960 > 49 52 Se 0.77580947500087 0.41666666666667 0.61513381284946 78.960 > 49 53 Se 0.27580947500087 0.75000000000000 0.61513381284946 78.960 > 49 54 Se 0.77580947500087 0.75000000000000 0.61513381284946 78.960 > 49 55 Se 0.22419052499913 0.25000000000000 0.38486618715054 78.960 > 55 56 Se 0.72419052499913 0.25000000000000 0.38486618715054 78.960 > 55 57 Se 0.22419052499913 0.58333333333333 0.38486618715054 78.960 > 55 58 Se 0.72419052499913 0.58333333333333 0.38486618715054 78.960 > 55 59 Se 0.22419052499913 0.91666666666667 0.38486618715054 78.960 > 55 60 Se 0.72419052499913 0.91666666666667 0.38486618715054 78.960 > 55 61 Se 0.02580947500087 0.08333333333333 0.88486618715054 78.960 > 61 62 Se 0.52580947500087 0.08333333333333 0.88486618715054 78.960 > 61 63 Se 0.02580947500087 0.41666666666667 0.88486618715054 78.960 > 61 64 Se 0.52580947500087 0.41666666666667 0.88486618715054 78.960 > 61 65 Se 0.02580947500087 0.75000000000000 0.88486618715054 78.960 > 61 66 Se 0.52580947500087 0.75000000000000 0.88486618715054 78.960 > 61 67 Se 0.47419052499913 0.25000000000000 0.11513381284945 78.960 > 67 68 Se 0.97419052499913 0.25000000000000 0.11513381284945 78.960 > 67 69 Se 0.47419052499913 0.58333333333333 0.11513381284945 78.960 > 67 70 Se 0.97419052499913 0.58333333333333 0.11513381284945 78.960 > 67 71 Se 0.47419052499913 0.91666666666667 0.11513381284945 78.960 > 67 72 Se 0.97419052499913 0.91666666666667 0.11513381284945 78.960 > 67 73 Se 0.36914327214293 0.25000000000000 0.82863153669310 78.960 > 73 74 Se 0.86914327214293 0.25000000000000 0.82863153669310 78.960 > 73 75 Se 0.36914327214293 0.58333333333333 0.82863153669310 78.960 > 73 76 Se 0.86914327214293 0.58333333333333 0.82863153669310 78.960 > 73 77 Se 0.36914327214293 0.91666666666667 0.82863153669310 78.960 > 73 78 Se 0.86914327214293 0.91666666666667 0.82863153669310 78.960 > 73 79 Se 0.13085672785707 0.08333333333333 0.17136846330690 78.960 > 79 80 Se 0.63085672785707 0.08333333333333 0.17136846330690 78.960 > 79 81 Se 0.13085672785707 0.41666666666667 0.17136846330690 78.960 > 79 82 Se 0.63085672785707 0.41666666666667 0.17136846330690 78.960 > 79 83 Se 0.13085672785707 0.75000000000000 0.17136846330690 78.960 > 79 84 Se 0.63085672785707 0.75000000000000 0.17136846330690 78.960 > 79 85 Se 0.11914327214293 0.25000000000000 0.67136846330690 78.960 > 85 86 Se 0.61914327214293 0.25000000000000 0.67136846330690 78.960 > 85 87 Se 0.11914327214293 0.58333333333333 0.67136846330690 78.960 > 85 88 Se 0.61914327214293 0.58333333333333 0.67136846330690 78.960 > 85 89 Se 0.11914327214293 0.91666666666667 0.67136846330690 78.960 > 85 90 Se 0.61914327214293 0.91666666666667 0.67136846330690 78.960 > 85 91 Se 0.38085672785707 0.08333333333333 0.32863153669310 78.960 > 91 92 Se 0.88085672785707 0.08333333333333 0.32863153669310 78.960 > 91 93 Se 0.38085672785707 0.41666666666667 0.32863153669310 78.960 > 91 94 Se 0.88085672785707 0.41666666666667 0.32863153669310 78.960 > 91 95 Se 0.38085672785707 0.75000000000000 0.32863153669310 78.960 > 91 96 Se 0.88085672785707 0.75000000000000 0.32863153669310 78.960 > 91 97 Sr 0.35705080469362 0.25000000000000 0.49863478722131 87.620 > 97 98 Sr 0.85705080469362 0.25000000000000 0.49863478722131 87.620 > 97 99 Sr 0.35705080469362 0.58333333333333 0.49863478722131 87.620 > 97 100 Sr 0.85705080469362 0.58333333333333 0.49863478722131 87.620 > 97 101 Sr 0.35705080469362 0.91666666666667 0.49863478722131 87.620 > 97 102 Sr 0.85705080469362 0.91666666666667 0.49863478722131 87.620 > 97 103 Sr 0.14294919530638 0.08333333333333 0.50136521277869 87.620 > 103 104 Sr 0.64294919530638 0.08333333333333 0.50136521277869 87.620 > 103 105 Sr 0.14294919530638 0.41666666666667 0.50136521277869 87.620 > 103 106 Sr 0.64294919530638 0.41666666666667 0.50136521277869 87.620 > 103 107 Sr 0.14294919530638 0.75000000000000 0.50136521277869 87.620 > 103 108 Sr 0.64294919530638 0.75000000000000 0.50136521277869 87.620 > 103 109 Sr 0.10705080469362 0.25000000000000 0.00136521277869 87.620 > 109 110 Sr 0.60705080469362 0.25000000000000 0.00136521277869 87.620 > 109 111 Sr 0.10705080469362 0.58333333333333 0.00136521277869 87.620 > 109 112 Sr 0.60705080469362 0.58333333333333 0.00136521277869 87.620 > 109 113 Sr 0.10705080469362 0.91666666666667 0.00136521277869 87.620 > 109 114 Sr 0.60705080469362 0.91666666666667 0.00136521277869 87.620 > 109 115 Sr 0.39294919530638 0.08333333333333 0.99863478722131 87.620 > 115 116 Sr 0.89294919530638 0.08333333333333 0.99863478722131 87.620 > 115 117 Sr 0.39294919530638 0.41666666666667 0.99863478722131 87.620 > 115 118 Sr 0.89294919530638 0.41666666666667 0.99863478722131 87.620 > 115 119 Sr 0.39294919530638 0.75000000000000 0.99863478722131 87.620 > 115 120 Sr 0.89294919530638 0.75000000000000 0.99863478722131 87.620 > 115 121 Pr 0.49061178985474 0.25000000000000 0.73540572787032 140.908 > 121 122 Pr 0.99061178985474 0.25000000000000 0.73540572787032 140.908 > 121 123 Pr 0.49061178985474 0.58333333333333 0.73540572787032 140.908 > 121 124 Pr 0.99061178985474 0.58333333333333 0.73540572787032 140.908 > 121 125 Pr 0.49061178985474 0.91666666666667 0.73540572787032 140.908 > 121 126 Pr 0.99061178985474 0.91666666666667 0.73540572787032 140.908 > 121 127 Pr 0.00938821014526 0.08333333333333 0.26459427212968 140.908 > 127 128 Pr 0.50938821014526 0.08333333333333 0.26459427212968 140.908 > 127 129 Pr 0.00938821014526 0.41666666666667 0.26459427212968 140.908 > 127 130 Pr 0.50938821014526 0.41666666666667 0.26459427212968 140.908 > 127 131 Pr 0.00938821014526 0.75000000000000 0.26459427212968 140.908 > 127 132 Pr 0.50938821014526 0.75000000000000 0.26459427212968 140.908 > 127 133 Pr 0.24061178985474 0.25000000000000 0.76459427212968 140.908 > 133 134 Pr 0.74061178985474 0.25000000000000 0.76459427212968 140.908 > 133 135 Pr 0.24061178985474 0.58333333333333 0.76459427212968 140.908 > 133 136 Pr 0.74061178985474 0.58333333333333 0.76459427212968 140.908 > 133 137 Pr 0.24061178985474 0.91666666666667 0.76459427212968 140.908 > 133 138 Pr 0.74061178985474 0.91666666666667 0.76459427212968 140.908 > 133 139 Pr 0.25938821014526 0.08333333333333 0.23540572787032 140.908 > 139 140 Pr 0.75938821014526 0.08333333333333 0.23540572787032 140.908 > 139 141 Pr 0.25938821014526 0.41666666666667 0.23540572787032 140.908 > 139 142 Pr 0.75938821014526 0.41666666666667 0.23540572787032 140.908 > 139 143 Pr 0.25938821014526 0.75000000000000 0.23540572787032 140.908 > 139 144 Pr 0.75938821014526 0.75000000000000 0.23540572787032 140.908 > 139 ---------------------------------------------------------------------------- NAC parameters were read from "phono3py_mlp_eval_fc3_disp.yaml.xz". --------------------------- Dielectric constant ---------------------------- 8.8831697 0.0000000 0.0000000 0.0000000 9.2045877 0.0000000 0.0000000 0.0000000 7.5012328 -------------------------- Born effective charges -------------------------- 1 Cu 0.2177574 0.0000000 0.0650600 0.0000000 0.6377005 0.0000000 0.0686337 0.0000000 0.4251568 2 Cu 0.2177574 0.0000000 0.0650600 0.0000000 0.6377005 0.0000000 0.0686337 0.0000000 0.4251568 3 Cu 0.2177574 0.0000000 -0.0650600 0.0000000 0.6377005 0.0000000 -0.0686337 0.0000000 0.4251568 4 Cu 0.2177574 0.0000000 -0.0650600 0.0000000 0.6377005 0.0000000 -0.0686337 0.0000000 0.4251568 5 Se -2.0767187 0.0000000 0.6092466 0.0000000 -3.1056749 0.0000000 0.4741791 0.0000000 -2.0785376 6 Se -2.0767187 0.0000000 0.6092466 0.0000000 -3.1056749 0.0000000 0.4741791 0.0000000 -2.0785376 7 Se -2.0767187 0.0000000 -0.6092466 0.0000000 -3.1056749 0.0000000 -0.4741791 0.0000000 -2.0785376 8 Se -2.0767187 0.0000000 -0.6092466 0.0000000 -3.1056749 0.0000000 -0.4741791 0.0000000 -2.0785376 9 Se -2.3882302 0.0000000 0.4150326 0.0000000 -3.0013797 0.0000000 0.1067855 0.0000000 -2.3457959 10 Se -2.3882302 0.0000000 0.4150326 0.0000000 -3.0013797 0.0000000 0.1067855 0.0000000 -2.3457959 11 Se -2.3882302 0.0000000 -0.4150326 0.0000000 -3.0013797 0.0000000 -0.1067855 0.0000000 -2.3457959 12 Se -2.3882302 0.0000000 -0.4150326 0.0000000 -3.0013797 0.0000000 -0.1067855 0.0000000 -2.3457959 13 Se -3.3875939 0.0000000 -0.0374754 0.0000000 -2.1724322 0.0000000 -0.1468516 0.0000000 -1.9192938 14 Se -3.3875939 0.0000000 -0.0374754 0.0000000 -2.1724322 0.0000000 -0.1468516 0.0000000 -1.9192938 15 Se -3.3875939 0.0000000 0.0374754 0.0000000 -2.1724322 0.0000000 0.1468516 0.0000000 -1.9192938 16 Se -3.3875939 0.0000000 0.0374754 0.0000000 -2.1724322 0.0000000 0.1468516 0.0000000 -1.9192938 17 Sr 2.4398636 0.0000000 -0.0320479 0.0000000 2.7214908 0.0000000 0.1952736 0.0000000 3.3820216 18 Sr 2.4398636 0.0000000 -0.0320479 0.0000000 2.7214908 0.0000000 0.1952736 0.0000000 3.3820216 19 Sr 2.4398636 0.0000000 0.0320479 0.0000000 2.7214908 0.0000000 -0.1952736 0.0000000 3.3820216 20 Sr 2.4398636 0.0000000 0.0320479 0.0000000 2.7214908 0.0000000 -0.1952736 0.0000000 3.3820216 21 Pr 5.1949219 0.0000000 0.6550652 0.0000000 4.9202955 0.0000000 0.3233064 0.0000000 2.5364489 22 Pr 5.1949219 0.0000000 0.6550652 0.0000000 4.9202955 0.0000000 0.3233064 0.0000000 2.5364489 23 Pr 5.1949219 0.0000000 -0.6550652 0.0000000 4.9202955 0.0000000 -0.3233064 0.0000000 2.5364489 24 Pr 5.1949219 0.0000000 -0.6550652 0.0000000 4.9202955 0.0000000 -0.3233064 0.0000000 2.5364489 ---------------------------------------------------------------------------- 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 (xxx) -0.00000000 (xxx) -0.00000000 (xxx) fc3 was written into "fc3.hdf5". Max drift of fc2: 0.00000000 (xz) 0.00000000 (xz) fc2 was written into "fc2.hdf5". --------------------------- Calculation settings --------------------------- Non-analytical term correction (NAC): True NAC unit conversion factor: 14.39965 BZ integration: Tetrahedron-method Temperatures: 0.0 300.0 Cutoff frequency: 0.01 Frequency conversion factor to THz: 15.63330 ----------- None of ph-ph interaction calculation was performed. ----------- Summary of calculation was written in "phono3py.yaml". -------------------------[time 2026-01-08 03:36:15]------------------------- _ ___ _ __ __| | / _ \ '_ \ / _` | | __/ | | | (_| | \___|_| |_|\__,_| ---------------------------- ------ calculate LTC ------- ---------------------------- _ _____ _ __ | |__ ___ _ __ ___|___ / _ __ _ _ | '_ \| '_ \ / _ \| '_ \ / _ \ |_ \| '_ \| | | | | |_) | | | | (_) | | | | (_) |__) | |_) | |_| | | .__/|_| |_|\___/|_| |_|\___/____/| .__/ \__, | |_| |_| |___/ 3.23.0 -------------------------[time 2026-01-08 03:36:16]------------------------- 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 10.942855610000001 0.000000000000000 0.000000000000000 b 0.000000000000000 4.115851230000001 0.000000000000000 c 0.000000000000000 0.000000000000000 13.328760219999999 Atomic positions (fractional): 1 Cu 0.73362482781390 0.25000000000000 0.72226611535408 63.546 2 Cu 0.26637517218611 0.75000000000000 0.27773388464592 63.546 3 Cu 0.23362482781389 0.25000000000000 0.77773388464592 63.546 4 Cu 0.76637517218610 0.75000000000000 0.22226611535408 63.546 5 Se 0.60358251745913 0.75000000000000 0.09737446373275 78.960 6 Se 0.39641748254087 0.25000000000000 0.90262553626725 78.960 7 Se 0.10358251745913 0.75000000000000 0.40262553626725 78.960 8 Se 0.89641748254087 0.25000000000000 0.59737446373275 78.960 9 Se 0.55161895000175 0.25000000000000 0.61513381284946 78.960 10 Se 0.44838104999825 0.75000000000000 0.38486618715054 78.960 11 Se 0.05161895000175 0.25000000000000 0.88486618715054 78.960 12 Se 0.94838104999825 0.75000000000000 0.11513381284945 78.960 13 Se 0.73828654428587 0.75000000000000 0.82863153669310 78.960 14 Se 0.26171345571413 0.25000000000000 0.17136846330690 78.960 15 Se 0.23828654428587 0.75000000000000 0.67136846330690 78.960 16 Se 0.76171345571413 0.25000000000000 0.32863153669310 78.960 17 Sr 0.71410160938724 0.75000000000000 0.49863478722131 87.620 18 Sr 0.28589839061276 0.25000000000000 0.50136521277869 87.620 19 Sr 0.21410160938724 0.75000000000000 0.00136521277869 87.620 20 Sr 0.78589839061276 0.25000000000000 0.99863478722131 87.620 21 Pr 0.98122357970947 0.75000000000000 0.73540572787032 140.908 22 Pr 0.01877642029053 0.25000000000000 0.26459427212968 140.908 23 Pr 0.48122357970947 0.75000000000000 0.76459427212968 140.908 24 Pr 0.51877642029053 0.25000000000000 0.23540572787032 140.908 -------------------------------- supercell --------------------------------- Lattice vectors: a 21.885711220000001 0.000000000000000 0.000000000000000 b 0.000000000000000 12.347553690000005 0.000000000000000 c 0.000000000000000 0.000000000000000 13.328760219999999 Atomic positions (fractional): 1 Cu 0.36681241390695 0.08333333333333 0.72226611535408 63.546 > 1 2 Cu 0.86681241390695 0.08333333333333 0.72226611535408 63.546 > 1 3 Cu 0.36681241390695 0.41666666666667 0.72226611535408 63.546 > 1 4 Cu 0.86681241390695 0.41666666666667 0.72226611535408 63.546 > 1 5 Cu 0.36681241390695 0.75000000000000 0.72226611535408 63.546 > 1 6 Cu 0.86681241390695 0.75000000000000 0.72226611535408 63.546 > 1 7 Cu 0.13318758609305 0.25000000000000 0.27773388464592 63.546 > 7 8 Cu 0.63318758609305 0.25000000000000 0.27773388464592 63.546 > 7 9 Cu 0.13318758609305 0.58333333333333 0.27773388464592 63.546 > 7 10 Cu 0.63318758609305 0.58333333333333 0.27773388464592 63.546 > 7 11 Cu 0.13318758609305 0.91666666666667 0.27773388464592 63.546 > 7 12 Cu 0.63318758609305 0.91666666666667 0.27773388464592 63.546 > 7 13 Cu 0.11681241390695 0.08333333333333 0.77773388464592 63.546 > 13 14 Cu 0.61681241390695 0.08333333333333 0.77773388464592 63.546 > 13 15 Cu 0.11681241390695 0.41666666666667 0.77773388464592 63.546 > 13 16 Cu 0.61681241390695 0.41666666666667 0.77773388464592 63.546 > 13 17 Cu 0.11681241390695 0.75000000000000 0.77773388464592 63.546 > 13 18 Cu 0.61681241390695 0.75000000000000 0.77773388464592 63.546 > 13 19 Cu 0.38318758609305 0.25000000000000 0.22226611535408 63.546 > 19 20 Cu 0.88318758609305 0.25000000000000 0.22226611535408 63.546 > 19 21 Cu 0.38318758609305 0.58333333333333 0.22226611535408 63.546 > 19 22 Cu 0.88318758609305 0.58333333333333 0.22226611535408 63.546 > 19 23 Cu 0.38318758609305 0.91666666666667 0.22226611535408 63.546 > 19 24 Cu 0.88318758609305 0.91666666666667 0.22226611535408 63.546 > 19 25 Se 0.30179125872956 0.25000000000000 0.09737446373275 78.960 > 25 26 Se 0.80179125872956 0.25000000000000 0.09737446373275 78.960 > 25 27 Se 0.30179125872956 0.58333333333333 0.09737446373275 78.960 > 25 28 Se 0.80179125872956 0.58333333333333 0.09737446373275 78.960 > 25 29 Se 0.30179125872956 0.91666666666667 0.09737446373275 78.960 > 25 30 Se 0.80179125872956 0.91666666666667 0.09737446373275 78.960 > 25 31 Se 0.19820874127044 0.08333333333333 0.90262553626725 78.960 > 31 32 Se 0.69820874127044 0.08333333333333 0.90262553626725 78.960 > 31 33 Se 0.19820874127044 0.41666666666667 0.90262553626725 78.960 > 31 34 Se 0.69820874127044 0.41666666666667 0.90262553626725 78.960 > 31 35 Se 0.19820874127044 0.75000000000000 0.90262553626725 78.960 > 31 36 Se 0.69820874127044 0.75000000000000 0.90262553626725 78.960 > 31 37 Se 0.05179125872956 0.25000000000000 0.40262553626725 78.960 > 37 38 Se 0.55179125872956 0.25000000000000 0.40262553626725 78.960 > 37 39 Se 0.05179125872956 0.58333333333333 0.40262553626725 78.960 > 37 40 Se 0.55179125872956 0.58333333333333 0.40262553626725 78.960 > 37 41 Se 0.05179125872956 0.91666666666667 0.40262553626725 78.960 > 37 42 Se 0.55179125872956 0.91666666666667 0.40262553626725 78.960 > 37 43 Se 0.44820874127044 0.08333333333333 0.59737446373275 78.960 > 43 44 Se 0.94820874127044 0.08333333333333 0.59737446373275 78.960 > 43 45 Se 0.44820874127044 0.41666666666667 0.59737446373275 78.960 > 43 46 Se 0.94820874127044 0.41666666666667 0.59737446373275 78.960 > 43 47 Se 0.44820874127044 0.75000000000000 0.59737446373275 78.960 > 43 48 Se 0.94820874127044 0.75000000000000 0.59737446373275 78.960 > 43 49 Se 0.27580947500087 0.08333333333333 0.61513381284946 78.960 > 49 50 Se 0.77580947500087 0.08333333333333 0.61513381284946 78.960 > 49 51 Se 0.27580947500087 0.41666666666667 0.61513381284946 78.960 > 49 52 Se 0.77580947500087 0.41666666666667 0.61513381284946 78.960 > 49 53 Se 0.27580947500087 0.75000000000000 0.61513381284946 78.960 > 49 54 Se 0.77580947500087 0.75000000000000 0.61513381284946 78.960 > 49 55 Se 0.22419052499913 0.25000000000000 0.38486618715054 78.960 > 55 56 Se 0.72419052499913 0.25000000000000 0.38486618715054 78.960 > 55 57 Se 0.22419052499913 0.58333333333333 0.38486618715054 78.960 > 55 58 Se 0.72419052499913 0.58333333333333 0.38486618715054 78.960 > 55 59 Se 0.22419052499913 0.91666666666667 0.38486618715054 78.960 > 55 60 Se 0.72419052499913 0.91666666666667 0.38486618715054 78.960 > 55 61 Se 0.02580947500087 0.08333333333333 0.88486618715054 78.960 > 61 62 Se 0.52580947500087 0.08333333333333 0.88486618715054 78.960 > 61 63 Se 0.02580947500087 0.41666666666667 0.88486618715054 78.960 > 61 64 Se 0.52580947500087 0.41666666666667 0.88486618715054 78.960 > 61 65 Se 0.02580947500087 0.75000000000000 0.88486618715054 78.960 > 61 66 Se 0.52580947500087 0.75000000000000 0.88486618715054 78.960 > 61 67 Se 0.47419052499913 0.25000000000000 0.11513381284945 78.960 > 67 68 Se 0.97419052499913 0.25000000000000 0.11513381284945 78.960 > 67 69 Se 0.47419052499913 0.58333333333333 0.11513381284945 78.960 > 67 70 Se 0.97419052499913 0.58333333333333 0.11513381284945 78.960 > 67 71 Se 0.47419052499913 0.91666666666667 0.11513381284945 78.960 > 67 72 Se 0.97419052499913 0.91666666666667 0.11513381284945 78.960 > 67 73 Se 0.36914327214293 0.25000000000000 0.82863153669310 78.960 > 73 74 Se 0.86914327214293 0.25000000000000 0.82863153669310 78.960 > 73 75 Se 0.36914327214293 0.58333333333333 0.82863153669310 78.960 > 73 76 Se 0.86914327214293 0.58333333333333 0.82863153669310 78.960 > 73 77 Se 0.36914327214293 0.91666666666667 0.82863153669310 78.960 > 73 78 Se 0.86914327214293 0.91666666666667 0.82863153669310 78.960 > 73 79 Se 0.13085672785707 0.08333333333333 0.17136846330690 78.960 > 79 80 Se 0.63085672785707 0.08333333333333 0.17136846330690 78.960 > 79 81 Se 0.13085672785707 0.41666666666667 0.17136846330690 78.960 > 79 82 Se 0.63085672785707 0.41666666666667 0.17136846330690 78.960 > 79 83 Se 0.13085672785707 0.75000000000000 0.17136846330690 78.960 > 79 84 Se 0.63085672785707 0.75000000000000 0.17136846330690 78.960 > 79 85 Se 0.11914327214293 0.25000000000000 0.67136846330690 78.960 > 85 86 Se 0.61914327214293 0.25000000000000 0.67136846330690 78.960 > 85 87 Se 0.11914327214293 0.58333333333333 0.67136846330690 78.960 > 85 88 Se 0.61914327214293 0.58333333333333 0.67136846330690 78.960 > 85 89 Se 0.11914327214293 0.91666666666667 0.67136846330690 78.960 > 85 90 Se 0.61914327214293 0.91666666666667 0.67136846330690 78.960 > 85 91 Se 0.38085672785707 0.08333333333333 0.32863153669310 78.960 > 91 92 Se 0.88085672785707 0.08333333333333 0.32863153669310 78.960 > 91 93 Se 0.38085672785707 0.41666666666667 0.32863153669310 78.960 > 91 94 Se 0.88085672785707 0.41666666666667 0.32863153669310 78.960 > 91 95 Se 0.38085672785707 0.75000000000000 0.32863153669310 78.960 > 91 96 Se 0.88085672785707 0.75000000000000 0.32863153669310 78.960 > 91 97 Sr 0.35705080469362 0.25000000000000 0.49863478722131 87.620 > 97 98 Sr 0.85705080469362 0.25000000000000 0.49863478722131 87.620 > 97 99 Sr 0.35705080469362 0.58333333333333 0.49863478722131 87.620 > 97 100 Sr 0.85705080469362 0.58333333333333 0.49863478722131 87.620 > 97 101 Sr 0.35705080469362 0.91666666666667 0.49863478722131 87.620 > 97 102 Sr 0.85705080469362 0.91666666666667 0.49863478722131 87.620 > 97 103 Sr 0.14294919530638 0.08333333333333 0.50136521277869 87.620 > 103 104 Sr 0.64294919530638 0.08333333333333 0.50136521277869 87.620 > 103 105 Sr 0.14294919530638 0.41666666666667 0.50136521277869 87.620 > 103 106 Sr 0.64294919530638 0.41666666666667 0.50136521277869 87.620 > 103 107 Sr 0.14294919530638 0.75000000000000 0.50136521277869 87.620 > 103 108 Sr 0.64294919530638 0.75000000000000 0.50136521277869 87.620 > 103 109 Sr 0.10705080469362 0.25000000000000 0.00136521277869 87.620 > 109 110 Sr 0.60705080469362 0.25000000000000 0.00136521277869 87.620 > 109 111 Sr 0.10705080469362 0.58333333333333 0.00136521277869 87.620 > 109 112 Sr 0.60705080469362 0.58333333333333 0.00136521277869 87.620 > 109 113 Sr 0.10705080469362 0.91666666666667 0.00136521277869 87.620 > 109 114 Sr 0.60705080469362 0.91666666666667 0.00136521277869 87.620 > 109 115 Sr 0.39294919530638 0.08333333333333 0.99863478722131 87.620 > 115 116 Sr 0.89294919530638 0.08333333333333 0.99863478722131 87.620 > 115 117 Sr 0.39294919530638 0.41666666666667 0.99863478722131 87.620 > 115 118 Sr 0.89294919530638 0.41666666666667 0.99863478722131 87.620 > 115 119 Sr 0.39294919530638 0.75000000000000 0.99863478722131 87.620 > 115 120 Sr 0.89294919530638 0.75000000000000 0.99863478722131 87.620 > 115 121 Pr 0.49061178985474 0.25000000000000 0.73540572787032 140.908 > 121 122 Pr 0.99061178985474 0.25000000000000 0.73540572787032 140.908 > 121 123 Pr 0.49061178985474 0.58333333333333 0.73540572787032 140.908 > 121 124 Pr 0.99061178985474 0.58333333333333 0.73540572787032 140.908 > 121 125 Pr 0.49061178985474 0.91666666666667 0.73540572787032 140.908 > 121 126 Pr 0.99061178985474 0.91666666666667 0.73540572787032 140.908 > 121 127 Pr 0.00938821014526 0.08333333333333 0.26459427212968 140.908 > 127 128 Pr 0.50938821014526 0.08333333333333 0.26459427212968 140.908 > 127 129 Pr 0.00938821014526 0.41666666666667 0.26459427212968 140.908 > 127 130 Pr 0.50938821014526 0.41666666666667 0.26459427212968 140.908 > 127 131 Pr 0.00938821014526 0.75000000000000 0.26459427212968 140.908 > 127 132 Pr 0.50938821014526 0.75000000000000 0.26459427212968 140.908 > 127 133 Pr 0.24061178985474 0.25000000000000 0.76459427212968 140.908 > 133 134 Pr 0.74061178985474 0.25000000000000 0.76459427212968 140.908 > 133 135 Pr 0.24061178985474 0.58333333333333 0.76459427212968 140.908 > 133 136 Pr 0.74061178985474 0.58333333333333 0.76459427212968 140.908 > 133 137 Pr 0.24061178985474 0.91666666666667 0.76459427212968 140.908 > 133 138 Pr 0.74061178985474 0.91666666666667 0.76459427212968 140.908 > 133 139 Pr 0.25938821014526 0.08333333333333 0.23540572787032 140.908 > 139 140 Pr 0.75938821014526 0.08333333333333 0.23540572787032 140.908 > 139 141 Pr 0.25938821014526 0.41666666666667 0.23540572787032 140.908 > 139 142 Pr 0.75938821014526 0.41666666666667 0.23540572787032 140.908 > 139 143 Pr 0.25938821014526 0.75000000000000 0.23540572787032 140.908 > 139 144 Pr 0.75938821014526 0.75000000000000 0.23540572787032 140.908 > 139 ---------------------------------------------------------------------------- NAC parameters were read from "phono3py.yaml". --------------------------- Dielectric constant ---------------------------- 8.8831697 0.0000000 0.0000000 0.0000000 9.2045877 0.0000000 0.0000000 0.0000000 7.5012328 -------------------------- Born effective charges -------------------------- 1 Cu 0.2177574 0.0000000 0.0650600 0.0000000 0.6377005 0.0000000 0.0686337 0.0000000 0.4251568 2 Cu 0.2177574 0.0000000 0.0650600 0.0000000 0.6377005 0.0000000 0.0686337 0.0000000 0.4251568 3 Cu 0.2177574 0.0000000 -0.0650600 0.0000000 0.6377005 0.0000000 -0.0686337 0.0000000 0.4251568 4 Cu 0.2177574 0.0000000 -0.0650600 0.0000000 0.6377005 0.0000000 -0.0686337 0.0000000 0.4251568 5 Se -2.0767187 0.0000000 0.6092466 0.0000000 -3.1056749 0.0000000 0.4741791 0.0000000 -2.0785376 6 Se -2.0767187 0.0000000 0.6092466 0.0000000 -3.1056749 0.0000000 0.4741791 0.0000000 -2.0785376 7 Se -2.0767187 0.0000000 -0.6092466 0.0000000 -3.1056749 0.0000000 -0.4741791 0.0000000 -2.0785376 8 Se -2.0767187 0.0000000 -0.6092466 0.0000000 -3.1056749 0.0000000 -0.4741791 0.0000000 -2.0785376 9 Se -2.3882302 0.0000000 0.4150326 0.0000000 -3.0013797 0.0000000 0.1067855 0.0000000 -2.3457959 10 Se -2.3882302 0.0000000 0.4150326 0.0000000 -3.0013797 0.0000000 0.1067855 0.0000000 -2.3457959 11 Se -2.3882302 0.0000000 -0.4150326 0.0000000 -3.0013797 0.0000000 -0.1067855 0.0000000 -2.3457959 12 Se -2.3882302 0.0000000 -0.4150326 0.0000000 -3.0013797 0.0000000 -0.1067855 0.0000000 -2.3457959 13 Se -3.3875939 0.0000000 -0.0374754 0.0000000 -2.1724322 0.0000000 -0.1468516 0.0000000 -1.9192938 14 Se -3.3875939 0.0000000 -0.0374754 0.0000000 -2.1724322 0.0000000 -0.1468516 0.0000000 -1.9192938 15 Se -3.3875939 0.0000000 0.0374754 0.0000000 -2.1724322 0.0000000 0.1468516 0.0000000 -1.9192938 16 Se -3.3875939 0.0000000 0.0374754 0.0000000 -2.1724322 0.0000000 0.1468516 0.0000000 -1.9192938 17 Sr 2.4398636 0.0000000 -0.0320479 0.0000000 2.7214908 0.0000000 0.1952736 0.0000000 3.3820216 18 Sr 2.4398636 0.0000000 -0.0320479 0.0000000 2.7214908 0.0000000 0.1952736 0.0000000 3.3820216 19 Sr 2.4398636 0.0000000 0.0320479 0.0000000 2.7214908 0.0000000 -0.1952736 0.0000000 3.3820216 20 Sr 2.4398636 0.0000000 0.0320479 0.0000000 2.7214908 0.0000000 -0.1952736 0.0000000 3.3820216 21 Pr 5.1949219 0.0000000 0.6550652 0.0000000 4.9202955 0.0000000 0.3233064 0.0000000 2.5364489 22 Pr 5.1949219 0.0000000 0.6550652 0.0000000 4.9202955 0.0000000 0.3233064 0.0000000 2.5364489 23 Pr 5.1949219 0.0000000 -0.6550652 0.0000000 4.9202955 0.0000000 -0.3233064 0.0000000 2.5364489 24 Pr 5.1949219 0.0000000 -0.6550652 0.0000000 4.9202955 0.0000000 -0.3233064 0.0000000 2.5364489 ---------------------------------------------------------------------------- fc3 was read from "fc3.hdf5". fc2 was read from "fc2.hdf5". ----------------------------- Force constants ------------------------------ Max drift of fc3: -0.00000000 (xxx) -0.00000000 (xxx) -0.00000000 (xxx) Max drift of fc2: -0.00000000 (yy) -0.00000000 (yy) --------------------------- 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 ... [ 5 12 4 ] 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: 0.49, Number of G-points: 287, Lambda: 0.15 Running harmonic phonon calculations... -------------------- Lattice thermal conductivity (RTA) -------------------- ======================= Grid point 0 (1/63) ======================= 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 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 6.10e-05 6.10e-05 6.10e-05 6.10e-05 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 63 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 0.930 ( 0.000 0.000 0.000) 0.000 0.996 ( 0.000 0.000 0.000) 0.000 1.321 ( 0.000 0.000 0.000) 0.000 1.407 ( 0.000 0.000 0.000) 0.000 1.575 ( 0.000 0.000 0.000) 0.000 1.581 ( 0.000 0.000 0.000) 0.000 1.746 ( 0.000 0.000 0.000) 0.000 1.779 ( 0.000 0.000 0.000) 0.000 1.869 ( 0.000 0.000 0.000) 0.000 1.934 ( 0.000 0.000 0.000) 0.000 1.938 ( 0.000 0.000 0.000) 0.000 1.971 ( 0.000 0.000 0.000) 0.000 1.999 ( 0.000 0.000 0.000) 0.000 2.026 ( 0.000 0.000 0.000) 0.000 2.074 ( 0.000 0.000 0.000) 0.000 2.328 ( 0.000 0.000 0.000) 0.000 2.502 ( 0.000 0.000 0.000) 0.000 2.512 ( 0.000 0.000 0.000) 0.000 2.521 ( 0.000 0.000 0.000) 0.000 2.627 ( 0.000 0.000 0.000) 0.000 2.701 ( 0.000 0.000 0.000) 0.000 2.773 ( 0.000 0.000 0.000) 0.000 2.843 ( 0.000 0.000 0.000) 0.000 2.878 ( 0.000 0.000 0.000) 0.000 2.966 ( 0.000 0.000 0.000) 0.000 2.993 ( 0.000 0.000 0.000) 0.000 3.042 ( 0.000 0.000 0.000) 0.000 3.157 ( 0.000 0.000 0.000) 0.000 3.389 ( 0.000 0.000 0.000) 0.000 3.522 ( 0.000 0.000 0.000) 0.000 3.630 ( 0.000 0.000 0.000) 0.000 3.687 ( 0.000 0.000 0.000) 0.000 3.917 ( 0.000 0.000 0.000) 0.000 3.920 ( 0.000 0.000 0.000) 0.000 3.952 ( 0.000 0.000 0.000) 0.000 3.958 ( 0.000 0.000 0.000) 0.000 4.183 ( 0.000 0.000 0.000) 0.000 4.262 ( 0.000 0.000 0.000) 0.000 4.304 ( 0.000 0.000 0.000) 0.000 4.352 ( 0.000 0.000 0.000) 0.000 4.420 ( 0.000 0.000 0.000) 0.000 4.442 ( 0.000 0.000 0.000) 0.000 4.472 ( 0.000 0.000 0.000) 0.000 4.482 ( 0.000 0.000 0.000) 0.000 4.508 ( 0.000 0.000 0.000) 0.000 4.515 ( 0.000 0.000 0.000) 0.000 4.563 ( 0.000 0.000 0.000) 0.000 4.631 ( 0.000 0.000 0.000) 0.000 4.678 ( 0.000 0.000 0.000) 0.000 4.748 ( 0.000 0.000 0.000) 0.000 4.815 ( 0.000 0.000 0.000) 0.000 4.836 ( 0.000 0.000 0.000) 0.000 4.842 ( 0.000 0.000 0.000) 0.000 4.963 ( 0.000 0.000 0.000) 0.000 4.984 ( 0.000 0.000 0.000) 0.000 5.027 ( 0.000 0.000 0.000) 0.000 5.087 ( 0.000 0.000 0.000) 0.000 5.167 ( 0.000 0.000 0.000) 0.000 5.221 ( 0.000 0.000 0.000) 0.000 5.319 ( 0.000 0.000 0.000) 0.000 5.376 ( 0.000 0.000 0.000) 0.000 5.394 ( 0.000 0.000 0.000) 0.000 5.397 ( 0.000 0.000 0.000) 0.000 5.461 ( 0.000 0.000 0.000) 0.000 5.507 ( 0.000 0.000 0.000) 0.000 5.594 ( 0.000 0.000 0.000) 0.000 5.675 ( 0.000 0.000 0.000) 0.000 5.729 ( 0.000 0.000 0.000) 0.000 6.053 ( 0.000 0.000 0.000) 0.000 ======================= Grid point 1 (2/63) ======================= q-point: ( 0.20 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 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 6.10e-05 6.10e-05 6.10e-05 6.10e-05 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 63 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.336 ( 18.404 0.000 0.000) 18.404 0.398 ( 21.435 0.000 0.000) 21.435 0.702 ( 32.257 0.000 0.000) 32.257 1.043 ( 9.585 0.000 0.000) 9.585 1.174 ( 13.655 0.000 0.000) 13.655 1.342 ( -0.590 0.000 0.000) 0.590 1.354 ( 3.488 0.000 0.000) 3.488 1.398 ( -13.002 0.000 0.000) 13.002 1.613 ( -1.748 0.000 0.000) 1.748 1.651 ( -14.067 0.000 0.000) 14.067 1.764 ( -2.756 0.000 0.000) 2.756 1.790 ( 1.177 0.000 0.000) 1.177 1.873 ( -0.121 0.000 0.000) 0.121 1.988 ( 1.822 0.000 0.000) 1.822 2.027 ( -0.171 0.000 0.000) 0.171 2.070 ( -0.526 0.000 0.000) 0.526 2.097 ( 5.458 0.000 0.000) 5.458 2.113 ( 10.621 0.000 0.000) 10.621 2.174 ( -11.885 0.000 0.000) 11.885 2.564 ( 5.203 0.000 0.000) 5.203 2.598 ( -5.333 0.000 0.000) 5.333 2.652 ( 2.676 0.000 0.000) 2.676 2.655 ( 8.217 0.000 0.000) 8.217 2.703 ( 4.239 0.000 0.000) 4.239 2.794 ( 2.186 0.000 0.000) 2.186 2.853 ( -2.537 0.000 0.000) 2.537 2.933 ( 5.553 0.000 0.000) 5.553 2.951 ( -1.640 0.000 0.000) 1.640 2.998 ( 0.621 0.000 0.000) 0.621 3.006 ( -2.707 0.000 0.000) 2.707 3.226 ( -2.335 0.000 0.000) 2.335 3.337 ( -4.372 0.000 0.000) 4.372 3.467 ( -7.225 0.000 0.000) 7.225 3.554 ( -12.166 0.000 0.000) 12.166 3.672 ( 3.228 0.000 0.000) 3.228 3.918 ( 0.110 0.000 0.000) 0.110 3.920 ( 0.016 0.000 0.000) 0.016 3.954 ( 0.220 0.000 0.000) 0.220 3.959 ( 0.134 0.000 0.000) 0.134 4.163 ( -13.445 0.000 0.000) 13.445 4.189 ( 0.638 0.000 0.000) 0.638 4.251 ( -1.023 0.000 0.000) 1.023 4.362 ( 0.981 0.000 0.000) 0.981 4.416 ( -0.436 0.000 0.000) 0.436 4.442 ( 0.055 0.000 0.000) 0.055 4.467 ( -0.519 0.000 0.000) 0.519 4.523 ( 1.521 0.000 0.000) 1.521 4.564 ( 3.670 0.000 0.000) 3.670 4.582 ( 2.024 0.000 0.000) 2.024 4.635 ( 0.493 0.000 0.000) 0.493 4.674 ( -0.456 0.000 0.000) 0.456 4.720 ( -2.813 0.000 0.000) 2.813 4.788 ( -0.797 0.000 0.000) 0.797 4.796 ( -0.404 0.000 0.000) 0.404 4.846 ( 0.266 0.000 0.000) 0.266 4.872 ( -0.751 0.000 0.000) 0.751 4.972 ( 0.243 0.000 0.000) 0.243 5.020 ( 2.471 0.000 0.000) 2.471 5.069 ( -2.826 0.000 0.000) 2.826 5.143 ( 1.707 0.000 0.000) 1.707 5.153 ( -3.802 0.000 0.000) 3.802 5.308 ( -1.584 0.000 0.000) 1.584 5.332 ( -1.040 0.000 0.000) 1.040 5.373 ( -4.182 0.000 0.000) 4.182 5.407 ( 0.749 0.000 0.000) 0.749 5.452 ( 2.072 0.000 0.000) 2.072 5.613 ( 8.830 0.000 0.000) 8.830 5.630 ( 5.242 0.000 0.000) 5.242 5.772 ( 3.879 0.000 0.000) 3.879 5.784 ( 9.709 0.000 0.000) 9.709 6.022 ( -3.236 0.000 0.000) 3.236 6.238 ( -3.609 0.000 0.000) 3.609 ======================= Grid point 2 (3/63) ======================= q-point: ( 0.40 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 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 6.10e-05 6.10e-05 6.10e-05 6.10e-05 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 63 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.669 ( 17.854 0.000 0.000) 17.854 0.777 ( 19.915 0.000 0.000) 19.915 0.960 ( -10.357 0.000 0.000) 10.357 1.113 ( 9.311 0.000 0.000) 9.311 1.119 ( -17.230 0.000 0.000) 17.230 1.364 ( -15.644 0.000 0.000) 15.644 1.440 ( 5.542 0.000 0.000) 5.542 1.468 ( 24.224 0.000 0.000) 24.224 1.543 ( -5.297 0.000 0.000) 5.297 1.611 ( 15.703 0.000 0.000) 15.703 1.721 ( -4.099 0.000 0.000) 4.099 1.820 ( 1.927 0.000 0.000) 1.927 1.855 ( -1.713 0.000 0.000) 1.713 1.906 ( -17.048 0.000 0.000) 17.048 2.026 ( 1.978 0.000 0.000) 1.978 2.054 ( 0.475 0.000 0.000) 0.475 2.054 ( 2.265 0.000 0.000) 2.265 2.134 ( -2.334 0.000 0.000) 2.334 2.334 ( 11.390 0.000 0.000) 11.390 2.483 ( -6.052 0.000 0.000) 6.052 2.675 ( 6.283 0.000 0.000) 6.283 2.716 ( 4.064 0.000 0.000) 4.064 2.760 ( -0.452 0.000 0.000) 0.452 2.792 ( -3.972 0.000 0.000) 3.972 2.812 ( 8.017 0.000 0.000) 8.017 2.847 ( 3.354 0.000 0.000) 3.354 2.908 ( -3.032 0.000 0.000) 3.032 2.919 ( -2.420 0.000 0.000) 2.420 3.025 ( 2.862 0.000 0.000) 2.862 3.068 ( 5.376 0.000 0.000) 5.376 3.165 ( -4.105 0.000 0.000) 4.105 3.200 ( -16.405 0.000 0.000) 16.405 3.302 ( 1.260 0.000 0.000) 1.260 3.388 ( -7.156 0.000 0.000) 7.156 3.744 ( 5.522 0.000 0.000) 5.522 3.906 ( -12.505 0.000 0.000) 12.505 3.920 ( 0.071 0.000 0.000) 0.071 3.920 ( 0.011 0.000 0.000) 0.011 3.959 ( 0.214 0.000 0.000) 0.214 3.961 ( -0.000 0.000 0.000) 0.000 4.206 ( 1.146 0.000 0.000) 1.146 4.229 ( -1.332 0.000 0.000) 1.332 4.383 ( 1.206 0.000 0.000) 1.206 4.403 ( -0.944 0.000 0.000) 0.944 4.446 ( 0.383 0.000 0.000) 0.383 4.456 ( -0.645 0.000 0.000) 0.645 4.555 ( 1.851 0.000 0.000) 1.851 4.586 ( -1.151 0.000 0.000) 1.151 4.628 ( 2.663 0.000 0.000) 2.663 4.648 ( 0.780 0.000 0.000) 0.780 4.662 ( -0.758 0.000 0.000) 0.758 4.673 ( -2.307 0.000 0.000) 2.307 4.804 ( 1.483 0.000 0.000) 1.483 4.809 ( 1.044 0.000 0.000) 1.044 4.855 ( 1.352 0.000 0.000) 1.352 4.874 ( 0.733 0.000 0.000) 0.733 4.959 ( -1.474 0.000 0.000) 1.474 4.973 ( -4.508 0.000 0.000) 4.508 5.074 ( 1.803 0.000 0.000) 1.803 5.104 ( -1.823 0.000 0.000) 1.823 5.189 ( 3.180 0.000 0.000) 3.180 5.253 ( -3.663 0.000 0.000) 3.663 5.330 ( 0.361 0.000 0.000) 0.361 5.338 ( -0.622 0.000 0.000) 0.622 5.423 ( 1.158 0.000 0.000) 1.158 5.448 ( -1.379 0.000 0.000) 1.379 5.739 ( 5.067 0.000 0.000) 5.067 5.750 ( 4.290 0.000 0.000) 4.290 5.844 ( 3.840 0.000 0.000) 3.840 5.919 ( -2.110 0.000 0.000) 2.110 5.993 ( 6.791 0.000 0.000) 6.791 6.140 ( -7.045 0.000 0.000) 7.045 ======================= Grid point 5 (4/63) ======================= q-point: ( 0.00 0.08 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 2.11e-04 2.11e-04 2.11e-04 2.11e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 6.10e-05 6.10e-05 6.10e-05 6.10e-05 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 54 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.437 ( 0.000 21.101 0.000) 21.101 0.500 ( 0.000 24.857 0.000) 24.857 0.803 ( 0.000 37.873 0.000) 37.873 0.999 ( 0.000 5.769 0.000) 5.769 1.095 ( 0.000 10.615 0.000) 10.615 1.349 ( 0.000 2.555 0.000) 2.555 1.521 ( 0.000 9.632 0.000) 9.632 1.565 ( 0.000 0.015 0.000) 0.015 1.598 ( 0.000 1.890 0.000) 1.890 1.688 ( 0.000 -10.441 0.000) 10.441 1.779 ( 0.000 0.693 0.000) 0.693 1.816 ( 0.000 -0.550 0.000) 0.550 1.868 ( 0.000 7.055 0.000) 7.055 2.008 ( 0.000 1.564 0.000) 1.564 2.092 ( 0.000 8.260 0.000) 8.260 2.092 ( 0.000 10.067 0.000) 10.067 2.134 ( 0.000 4.268 0.000) 4.268 2.151 ( 0.000 4.301 0.000) 4.301 2.370 ( 0.000 6.117 0.000) 6.117 2.511 ( 0.000 -0.018 0.000) 0.018 2.521 ( 0.000 0.039 0.000) 0.039 2.542 ( 0.000 2.153 0.000) 2.153 2.620 ( 0.000 -1.760 0.000) 1.760 2.779 ( 0.000 10.392 0.000) 10.392 2.885 ( 0.000 6.233 0.000) 6.233 2.894 ( 0.000 5.742 0.000) 5.742 2.911 ( 0.000 3.225 0.000) 3.225 2.940 ( 0.000 -0.921 0.000) 0.921 3.063 ( 0.000 4.571 0.000) 4.571 3.067 ( 0.000 3.872 0.000) 3.872 3.093 ( 0.000 -6.385 0.000) 6.385 3.402 ( 0.000 1.874 0.000) 1.874 3.518 ( 0.000 -0.589 0.000) 0.589 3.535 ( 0.000 -8.298 0.000) 8.298 3.653 ( 0.000 -1.812 0.000) 1.812 3.998 ( 0.000 7.102 0.000) 7.102 4.021 ( 0.000 8.430 0.000) 8.430 4.044 ( 0.000 7.942 0.000) 7.942 4.102 ( 0.000 6.060 0.000) 6.060 4.239 ( 0.000 1.113 0.000) 1.113 4.274 ( 0.000 1.075 0.000) 1.075 4.339 ( 0.000 6.463 0.000) 6.463 4.455 ( 0.000 0.152 0.000) 0.152 4.455 ( 0.000 1.721 0.000) 1.721 4.475 ( 0.000 -0.058 0.000) 0.058 4.490 ( 0.000 3.147 0.000) 3.147 4.518 ( 0.000 0.938 0.000) 0.938 4.518 ( 0.000 5.075 0.000) 5.075 4.534 ( 0.000 -2.774 0.000) 2.774 4.675 ( 0.000 3.780 0.000) 3.780 4.703 ( 0.000 1.738 0.000) 1.738 4.737 ( 0.000 -0.771 0.000) 0.771 4.826 ( 0.000 1.397 0.000) 1.397 4.829 ( 0.000 -0.752 0.000) 0.752 4.845 ( 0.000 0.549 0.000) 0.549 4.970 ( 0.000 0.740 0.000) 0.740 4.974 ( 0.000 -0.816 0.000) 0.816 5.025 ( 0.000 -0.144 0.000) 0.144 5.074 ( 0.000 -1.176 0.000) 1.176 5.156 ( 0.000 -1.097 0.000) 1.097 5.181 ( 0.000 -3.950 0.000) 3.950 5.329 ( 0.000 0.982 0.000) 0.982 5.356 ( 0.000 -1.836 0.000) 1.836 5.364 ( 0.000 -3.377 0.000) 3.377 5.380 ( 0.000 -1.407 0.000) 1.407 5.431 ( 0.000 -2.717 0.000) 2.717 5.481 ( 0.000 -2.477 0.000) 2.477 5.531 ( 0.000 -5.234 0.000) 5.234 5.609 ( 0.000 -6.032 0.000) 6.032 5.688 ( 0.000 -3.901 0.000) 3.901 5.980 ( 0.000 -6.877 0.000) 6.877 6.040 ( 0.000 -0.538 0.000) 0.538 ======================= Grid point 6 (5/63) ======================= q-point: ( 0.20 0.08 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 2.11e-04 2.11e-04 2.11e-04 2.11e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 6.10e-05 6.10e-05 6.10e-05 6.10e-05 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 90 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.596 ( 9.531 20.241 0.000) 22.373 0.610 ( 12.353 17.229 0.000) 21.200 1.044 ( 17.930 25.865 0.000) 31.472 1.126 ( 7.717 8.290 0.000) 11.326 1.212 ( 15.552 4.966 0.000) 16.325 1.327 ( 0.082 2.877 0.000) 2.878 1.399 ( -12.744 0.455 0.000) 12.752 1.523 ( 2.805 10.217 0.000) 10.595 1.536 ( -9.121 -3.368 0.000) 9.723 1.656 ( -1.522 0.590 0.000) 1.632 1.795 ( 0.683 1.894 0.000) 2.013 1.893 ( 4.643 -2.840 0.000) 5.442 1.895 ( 3.123 8.516 0.000) 9.071 2.040 ( -0.509 3.252 0.000) 3.292 2.043 ( -3.130 11.850 0.000) 12.257 2.119 ( 3.518 5.041 0.000) 6.148 2.154 ( -0.578 2.432 0.000) 2.500 2.161 ( 4.356 4.323 0.000) 6.136 2.307 ( -4.947 10.391 0.000) 11.508 2.560 ( 5.106 -0.356 0.000) 5.119 2.570 ( -3.875 -3.127 0.000) 4.979 2.590 ( 2.648 1.582 0.000) 3.085 2.620 ( 6.726 -4.070 0.000) 7.862 2.811 ( -0.600 3.293 0.000) 3.347 2.827 ( 1.930 7.111 0.000) 7.368 2.861 ( -4.099 0.572 0.000) 4.139 2.938 ( -0.134 -0.158 0.000) 0.207 2.995 ( 4.530 5.248 0.000) 6.933 3.045 ( -1.010 5.327 0.000) 5.422 3.050 ( 0.048 3.177 0.000) 3.177 3.164 ( 4.087 -3.068 0.000) 5.111 3.332 ( -5.349 1.306 0.000) 5.506 3.476 ( -4.634 0.173 0.000) 4.638 3.520 ( -13.532 -1.459 0.000) 13.610 3.582 ( 3.809 -7.230 0.000) 8.172 3.990 ( -1.388 5.687 0.000) 5.854 4.016 ( -0.508 7.974 0.000) 7.990 4.039 ( -0.894 7.213 0.000) 7.268 4.073 ( -1.785 7.466 0.000) 7.677 4.127 ( -10.887 -2.335 0.000) 11.135 4.262 ( 0.264 6.402 0.000) 6.407 4.322 ( -1.404 6.000 0.000) 6.162 4.435 ( -0.684 3.063 0.000) 3.139 4.451 ( -0.494 1.861 0.000) 1.925 4.492 ( 0.465 1.377 0.000) 1.453 4.498 ( 0.680 1.568 0.000) 1.709 4.504 ( -0.490 1.445 0.000) 1.525 4.558 ( 2.769 -0.090 0.000) 2.770 4.568 ( 2.754 -0.106 0.000) 2.756 4.671 ( -0.162 3.010 0.000) 3.014 4.701 ( 0.005 1.643 0.000) 1.643 4.719 ( -1.699 0.334 0.000) 1.732 4.812 ( -0.207 1.896 0.000) 1.907 4.820 ( -1.018 0.980 0.000) 1.413 4.838 ( 0.188 -0.740 0.000) 0.763 4.948 ( -4.864 4.328 0.000) 6.511 4.977 ( 0.117 0.588 0.000) 0.599 5.007 ( 1.917 -1.158 0.000) 2.239 5.052 ( -3.354 -1.607 0.000) 3.719 5.126 ( -3.197 -2.629 0.000) 4.139 5.141 ( 0.820 -0.289 0.000) 0.869 5.305 ( -3.097 -0.718 0.000) 3.179 5.338 ( -1.083 -0.518 0.000) 1.201 5.360 ( -2.346 -0.749 0.000) 2.463 5.396 ( 0.948 -0.961 0.000) 1.350 5.424 ( 2.123 -2.626 0.000) 3.377 5.572 ( 5.098 -5.250 0.000) 7.319 5.576 ( 8.003 -3.345 0.000) 8.674 5.724 ( 9.972 -5.447 0.000) 11.363 5.728 ( 3.440 -4.199 0.000) 5.429 5.950 ( -3.092 -6.693 0.000) 7.373 6.090 ( 1.174 -7.558 0.000) 7.648 ======================= Grid point 7 (6/63) ======================= q-point: ( 0.40 0.08 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 2.11e-04 2.11e-04 2.11e-04 2.11e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 6.10e-05 6.10e-05 6.10e-05 6.10e-05 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 90 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.805 ( 11.866 12.828 0.000) 17.475 0.832 ( 11.059 8.905 0.000) 14.198 1.105 ( -9.688 9.058 0.000) 13.263 1.150 ( -13.156 3.429 0.000) 13.595 1.184 ( 7.449 7.001 0.000) 10.223 1.351 ( -10.244 1.274 0.000) 10.323 1.476 ( 10.286 6.194 0.000) 12.007 1.597 ( 17.024 9.218 0.000) 19.360 1.598 ( -4.742 3.898 0.000) 6.139 1.690 ( 15.124 7.142 0.000) 16.726 1.770 ( -4.124 2.873 0.000) 5.026 1.918 ( -4.122 5.876 0.000) 7.177 1.980 ( 5.024 14.936 0.000) 15.758 2.014 ( -0.374 3.513 0.000) 3.533 2.016 ( -0.910 0.149 0.000) 0.922 2.064 ( -6.981 10.890 0.000) 12.935 2.144 ( 2.492 5.323 0.000) 5.877 2.230 ( -4.662 8.150 0.000) 9.389 2.337 ( 9.887 0.346 0.000) 9.893 2.468 ( -5.750 -0.935 0.000) 5.826 2.656 ( 3.610 -2.121 0.000) 4.187 2.671 ( 5.836 -0.494 0.000) 5.857 2.708 ( 1.977 -4.561 0.000) 4.971 2.795 ( -3.749 0.307 0.000) 3.761 2.816 ( 1.211 -0.376 0.000) 1.268 2.832 ( -0.086 -0.394 0.000) 0.403 2.936 ( 1.355 -0.303 0.000) 1.389 3.022 ( -1.033 7.752 0.000) 7.820 3.067 ( 1.123 4.746 0.000) 4.877 3.074 ( 0.418 0.878 0.000) 0.972 3.204 ( -0.673 4.284 0.000) 4.337 3.239 ( -11.222 4.241 0.000) 11.997 3.273 ( 1.310 -1.752 0.000) 2.187 3.367 ( -6.978 -1.256 0.000) 7.090 3.670 ( 6.453 -5.818 0.000) 8.688 3.840 ( -12.014 -4.492 0.000) 12.827 4.007 ( -0.453 7.149 0.000) 7.163 4.007 ( -0.340 7.404 0.000) 7.411 4.054 ( -0.166 7.270 0.000) 7.272 4.055 ( -0.325 7.412 0.000) 7.420 4.274 ( 0.981 6.163 0.000) 6.241 4.296 ( -1.360 5.920 0.000) 6.075 4.433 ( 0.278 3.177 0.000) 3.189 4.441 ( -0.548 2.842 0.000) 2.894 4.494 ( 0.109 3.855 0.000) 3.857 4.499 ( -0.291 3.067 0.000) 3.081 4.520 ( 1.759 -2.876 0.000) 3.371 4.558 ( -2.061 -1.674 0.000) 2.655 4.623 ( 2.923 0.158 0.000) 2.927 4.666 ( -1.468 0.312 0.000) 1.501 4.702 ( 0.176 3.592 0.000) 3.596 4.704 ( 0.158 2.832 0.000) 2.836 4.829 ( 2.243 1.848 0.000) 2.906 4.832 ( 1.406 0.832 0.000) 1.633 4.841 ( 0.291 -0.797 0.000) 0.849 4.884 ( -2.586 2.111 0.000) 3.338 4.960 ( -3.233 -0.704 0.000) 3.309 4.962 ( -1.634 0.386 0.000) 1.679 5.059 ( 1.872 -1.453 0.000) 2.369 5.086 ( -1.475 -1.746 0.000) 2.286 5.175 ( 2.731 -1.232 0.000) 2.996 5.236 ( -3.754 -1.680 0.000) 4.113 5.335 ( 0.376 0.243 0.000) 0.447 5.343 ( -0.428 0.456 0.000) 0.625 5.411 ( 0.776 -0.982 0.000) 1.252 5.427 ( -0.830 -1.905 0.000) 2.078 5.683 ( 5.372 -5.128 0.000) 7.426 5.702 ( 3.807 -4.465 0.000) 5.868 5.792 ( 3.386 -4.945 0.000) 5.993 5.863 ( -2.923 -5.153 0.000) 5.924 5.919 ( 7.348 -6.592 0.000) 9.871 6.049 ( -5.221 -7.169 0.000) 8.868 ======================= Grid point 10 (7/63) ======================= q-point: ( 0.00 0.17 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 2.11e-04 2.11e-04 2.11e-04 2.11e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 6.10e-05 6.10e-05 6.10e-05 6.10e-05 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 63 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.841 ( 0.000 18.455 0.000) 18.455 1.002 ( 0.000 24.402 0.000) 24.402 1.100 ( 0.000 6.518 0.000) 6.518 1.384 ( 0.000 16.697 0.000) 16.697 1.442 ( 0.000 6.954 0.000) 6.954 1.522 ( 0.000 -4.359 0.000) 4.359 1.553 ( 0.000 32.212 0.000) 32.212 1.630 ( 0.000 5.594 0.000) 5.594 1.653 ( 0.000 4.012 0.000) 4.012 1.713 ( 0.000 8.580 0.000) 8.580 1.806 ( 0.000 2.892 0.000) 2.892 1.854 ( 0.000 3.442 0.000) 3.442 1.988 ( 0.000 5.125 0.000) 5.125 2.079 ( 0.000 5.704 0.000) 5.704 2.207 ( 0.000 3.356 0.000) 3.356 2.250 ( 0.000 5.499 0.000) 5.499 2.291 ( 0.000 9.036 0.000) 9.036 2.401 ( 0.000 19.377 0.000) 19.377 2.484 ( 0.000 3.888 0.000) 3.888 2.493 ( 0.000 -3.605 0.000) 3.605 2.509 ( 0.000 -0.332 0.000) 0.332 2.524 ( 0.000 0.324 0.000) 0.324 2.749 ( 0.000 10.514 0.000) 10.514 2.904 ( 0.000 2.497 0.000) 2.497 2.909 ( 0.000 -10.886 0.000) 10.886 2.956 ( 0.000 2.812 0.000) 2.812 2.979 ( 0.000 2.895 0.000) 2.895 3.014 ( 0.000 7.280 0.000) 7.280 3.071 ( 0.000 10.702 0.000) 10.702 3.156 ( 0.000 4.053 0.000) 4.053 3.282 ( 0.000 16.080 0.000) 16.080 3.327 ( 0.000 -11.620 0.000) 11.620 3.450 ( 0.000 -6.165 0.000) 6.165 3.464 ( 0.000 3.578 0.000) 3.578 3.705 ( 0.000 7.218 0.000) 7.218 4.102 ( 0.000 -5.250 0.000) 5.250 4.176 ( 0.000 3.760 0.000) 3.760 4.193 ( 0.000 7.230 0.000) 7.230 4.215 ( 0.000 7.257 0.000) 7.257 4.228 ( 0.000 5.542 0.000) 5.542 4.399 ( 0.000 -0.709 0.000) 0.709 4.404 ( 0.000 -2.909 0.000) 2.909 4.423 ( 0.000 8.591 0.000) 8.591 4.446 ( 0.000 -1.993 0.000) 1.993 4.461 ( 0.000 -3.690 0.000) 3.690 4.560 ( 0.000 1.246 0.000) 1.246 4.562 ( 0.000 7.799 0.000) 7.799 4.590 ( 0.000 5.868 0.000) 5.868 4.673 ( 0.000 8.121 0.000) 8.121 4.722 ( 0.000 0.182 0.000) 0.182 4.743 ( 0.000 2.325 0.000) 2.325 4.748 ( 0.000 2.987 0.000) 2.987 4.801 ( 0.000 -2.034 0.000) 2.034 4.871 ( 0.000 0.877 0.000) 0.877 4.874 ( 0.000 2.951 0.000) 2.951 4.960 ( 0.000 -0.366 0.000) 0.366 4.996 ( 0.000 1.845 0.000) 1.845 5.023 ( 0.000 -0.099 0.000) 0.099 5.045 ( 0.000 -1.527 0.000) 1.527 5.066 ( 0.000 -7.162 0.000) 7.162 5.133 ( 0.000 -0.091 0.000) 0.091 5.272 ( 0.000 -4.498 0.000) 4.498 5.310 ( 0.000 -2.305 0.000) 2.305 5.340 ( 0.000 -2.466 0.000) 2.466 5.354 ( 0.000 -0.047 0.000) 0.047 5.374 ( 0.000 -1.050 0.000) 1.050 5.404 ( 0.000 -5.628 0.000) 5.628 5.439 ( 0.000 -2.982 0.000) 2.982 5.473 ( 0.000 -5.581 0.000) 5.581 5.586 ( 0.000 -5.761 0.000) 5.761 5.804 ( 0.000 -9.527 0.000) 9.527 6.019 ( 0.000 -1.620 0.000) 1.620 ======================= Grid point 11 (8/63) ======================= q-point: ( 0.20 0.17 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 2.11e-04 2.11e-04 2.11e-04 2.11e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 6.10e-05 6.10e-05 6.10e-05 6.10e-05 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 93 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.986 ( 10.618 18.490 0.000) 21.321 1.043 ( 4.342 22.821 0.000) 23.230 1.272 ( 12.006 6.052 0.000) 13.445 1.352 ( -0.436 11.548 0.000) 11.556 1.423 ( -8.792 2.333 0.000) 9.096 1.453 ( 2.155 10.593 0.000) 10.810 1.551 ( -5.148 4.529 0.000) 6.857 1.651 ( 9.721 23.545 0.000) 25.473 1.696 ( 1.259 4.080 0.000) 4.269 1.727 ( 3.410 12.429 0.000) 12.888 1.819 ( 1.111 1.988 0.000) 2.277 1.909 ( 4.371 3.076 0.000) 5.345 2.015 ( 2.608 4.395 0.000) 5.111 2.130 ( 4.183 4.951 0.000) 6.481 2.203 ( -0.551 4.206 0.000) 4.242 2.258 ( 2.226 5.450 0.000) 5.887 2.294 ( 0.286 9.381 0.000) 9.385 2.390 ( -0.757 17.740 0.000) 17.756 2.458 ( -2.520 2.496 0.000) 3.547 2.504 ( 0.466 -1.142 0.000) 1.233 2.557 ( 4.551 -0.144 0.000) 4.553 2.562 ( 3.528 -1.061 0.000) 3.684 2.716 ( -2.819 9.488 0.000) 9.898 2.847 ( -3.168 -3.817 0.000) 4.960 2.890 ( -2.922 2.934 0.000) 4.140 2.925 ( -3.434 4.821 0.000) 5.919 2.949 ( -3.067 1.421 0.000) 3.380 3.063 ( 4.846 1.768 0.000) 5.158 3.099 ( 0.847 5.852 0.000) 5.913 3.190 ( 3.657 3.988 0.000) 5.411 3.278 ( -0.283 15.322 0.000) 15.324 3.343 ( 0.520 -4.050 0.000) 4.083 3.391 ( -6.455 -6.223 0.000) 8.966 3.464 ( 1.368 -0.627 0.000) 1.504 3.612 ( -9.209 8.175 0.000) 12.314 3.978 ( -12.346 -6.739 0.000) 14.066 4.171 ( -0.282 6.414 0.000) 6.420 4.184 ( -0.767 7.411 0.000) 7.450 4.212 ( -0.288 7.268 0.000) 7.274 4.219 ( -0.721 6.582 0.000) 6.622 4.400 ( -0.004 -0.306 0.000) 0.306 4.405 ( 0.377 0.217 0.000) 0.435 4.433 ( 0.800 4.825 0.000) 4.891 4.443 ( -0.147 -2.039 0.000) 2.045 4.453 ( -0.366 -3.459 0.000) 3.478 4.540 ( -1.158 2.035 0.000) 2.341 4.580 ( -0.990 4.799 0.000) 4.900 4.591 ( 0.996 4.019 0.000) 4.140 4.670 ( 0.400 7.020 0.000) 7.032 4.716 ( -0.059 0.620 0.000) 0.623 4.733 ( -0.733 4.211 0.000) 4.274 4.751 ( 0.578 2.086 0.000) 2.164 4.814 ( 0.893 -1.815 0.000) 2.023 4.836 ( -2.604 -0.626 0.000) 2.678 4.874 ( 0.272 3.553 0.000) 3.563 4.977 ( 1.565 -0.830 0.000) 1.771 4.996 ( -2.188 0.849 0.000) 2.347 4.998 ( -0.282 1.478 0.000) 1.505 5.036 ( -2.177 1.175 0.000) 2.474 5.046 ( -1.077 -5.103 0.000) 5.216 5.135 ( 0.476 0.070 0.000) 0.481 5.262 ( -4.730 -3.130 0.000) 5.672 5.298 ( 2.240 -2.942 0.000) 3.698 5.360 ( 0.543 -1.998 0.000) 2.071 5.365 ( 1.511 -0.281 0.000) 1.537 5.365 ( 1.959 -2.092 0.000) 2.866 5.459 ( 3.291 -4.710 0.000) 5.746 5.495 ( 6.120 -4.286 0.000) 7.472 5.600 ( 10.763 -5.726 0.000) 12.192 5.616 ( 2.651 -6.282 0.000) 6.819 5.781 ( -2.434 -8.991 0.000) 9.315 5.993 ( -2.764 -3.037 0.000) 4.107 ======================= Grid point 12 (9/63) ======================= q-point: ( 0.40 0.17 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 2.11e-04 2.11e-04 2.11e-04 2.11e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 6.10e-05 6.10e-05 6.10e-05 6.10e-05 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 93 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.115 ( 4.600 17.101 0.000) 17.709 1.142 ( 4.831 18.971 0.000) 19.576 1.270 ( -5.750 8.496 0.000) 10.259 1.311 ( -5.613 11.469 0.000) 12.769 1.367 ( 4.033 10.571 0.000) 11.314 1.454 ( -5.223 8.310 0.000) 9.815 1.611 ( 8.150 7.337 0.000) 10.966 1.691 ( -1.853 5.834 0.000) 6.121 1.754 ( 4.761 6.232 0.000) 7.842 1.821 ( -1.636 2.308 0.000) 2.829 1.966 ( 15.659 16.836 0.000) 22.992 1.982 ( 3.565 2.671 0.000) 4.455 2.035 ( -1.210 2.365 0.000) 2.657 2.164 ( -5.182 7.993 0.000) 9.526 2.240 ( 8.757 5.766 0.000) 10.484 2.303 ( 0.731 10.030 0.000) 10.056 2.318 ( 1.637 6.515 0.000) 6.717 2.389 ( -5.121 3.796 0.000) 6.374 2.403 ( 3.298 12.180 0.000) 12.618 2.483 ( -3.623 3.649 0.000) 5.142 2.629 ( 3.792 -2.241 0.000) 4.405 2.670 ( 7.307 -0.005 0.000) 7.307 2.672 ( -1.667 4.455 0.000) 4.757 2.804 ( -6.145 1.126 0.000) 6.248 2.826 ( 0.971 1.692 0.000) 1.951 2.861 ( -3.281 4.362 0.000) 5.458 2.907 ( 0.691 -1.323 0.000) 1.492 3.034 ( -9.126 -0.843 0.000) 9.165 3.150 ( 4.543 2.365 0.000) 5.122 3.235 ( -5.519 4.039 0.000) 6.839 3.280 ( 5.611 4.711 0.000) 7.327 3.297 ( 0.014 6.559 0.000) 6.559 3.327 ( -1.028 5.410 0.000) 5.506 3.430 ( -9.278 7.151 0.000) 11.714 3.548 ( 7.469 -5.547 0.000) 9.303 3.732 ( -12.624 -6.177 0.000) 14.055 4.168 ( 0.013 7.716 0.000) 7.716 4.172 ( -0.443 7.886 0.000) 7.898 4.207 ( -0.203 7.089 0.000) 7.092 4.208 ( -0.374 7.151 0.000) 7.161 4.407 ( 0.400 3.279 0.000) 3.303 4.409 ( 0.077 2.498 0.000) 2.500 4.438 ( 0.014 -3.818 0.000) 3.818 4.441 ( -0.175 -3.074 0.000) 3.079 4.471 ( 2.086 0.380 0.000) 2.121 4.512 ( -2.044 -0.055 0.000) 2.044 4.569 ( 0.007 4.065 0.000) 4.065 4.582 ( -1.253 3.798 0.000) 4.000 4.689 ( 1.424 5.582 0.000) 5.761 4.715 ( -1.284 4.569 0.000) 4.746 4.730 ( 1.601 0.024 0.000) 1.601 4.763 ( -1.013 1.289 0.000) 1.639 4.808 ( 0.609 -1.640 0.000) 1.750 4.823 ( -0.136 -0.508 0.000) 0.526 4.895 ( 2.149 3.615 0.000) 4.205 4.946 ( -3.089 3.009 0.000) 4.313 4.981 ( -1.020 1.707 0.000) 1.989 4.982 ( -1.225 2.920 0.000) 3.167 5.021 ( 1.282 -1.769 0.000) 2.185 5.037 ( -0.350 -2.877 0.000) 2.898 5.149 ( 1.386 -0.905 0.000) 1.656 5.191 ( -3.124 -2.261 0.000) 3.856 5.327 ( 1.037 -0.904 0.000) 1.375 5.345 ( -0.954 -0.633 0.000) 1.145 5.391 ( 0.686 -1.066 0.000) 1.267 5.391 ( 0.604 -1.078 0.000) 1.236 5.558 ( 5.788 -6.447 0.000) 8.664 5.592 ( 2.811 -5.747 0.000) 6.398 5.661 ( 2.128 -7.351 0.000) 7.652 5.716 ( -3.658 -8.981 0.000) 9.697 5.791 ( 8.622 -4.688 0.000) 9.814 5.920 ( -5.364 -4.762 0.000) 7.173 ======================= Grid point 15 (10/63) ======================= q-point: ( 0.00 0.25 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 2.11e-04 2.11e-04 2.11e-04 2.11e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 6.10e-05 6.10e-05 6.10e-05 6.10e-05 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 54 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.170 ( 0.000 13.815 0.000) 13.815 1.241 ( 0.000 7.174 0.000) 7.174 1.470 ( 0.000 21.209 0.000) 21.209 1.508 ( 0.000 3.033 0.000) 3.033 1.620 ( 0.000 9.813 0.000) 9.813 1.729 ( 0.000 16.532 0.000) 16.532 1.766 ( 0.000 6.924 0.000) 6.924 1.784 ( 0.000 8.726 0.000) 8.726 1.872 ( 0.000 7.545 0.000) 7.545 1.920 ( 0.000 8.122 0.000) 8.122 1.936 ( 0.000 4.565 0.000) 4.565 2.001 ( 0.000 10.591 0.000) 10.591 2.102 ( 0.000 6.282 0.000) 6.282 2.242 ( 0.000 8.814 0.000) 8.814 2.255 ( 0.000 1.353 0.000) 1.353 2.415 ( 0.000 -0.339 0.000) 0.339 2.421 ( 0.000 11.731 0.000) 11.731 2.471 ( 0.000 5.132 0.000) 5.132 2.496 ( 0.000 -0.479 0.000) 0.479 2.507 ( 0.000 -3.578 0.000) 3.578 2.533 ( 0.000 1.220 0.000) 1.220 2.668 ( 0.000 -5.040 0.000) 5.040 2.742 ( 0.000 5.835 0.000) 5.835 2.940 ( 0.000 1.605 0.000) 1.605 2.958 ( 0.000 8.075 0.000) 8.075 2.986 ( 0.000 -8.772 0.000) 8.772 3.006 ( 0.000 0.089 0.000) 0.089 3.148 ( 0.000 3.862 0.000) 3.862 3.241 ( 0.000 4.807 0.000) 4.807 3.260 ( 0.000 16.955 0.000) 16.955 3.277 ( 0.000 7.959 0.000) 7.959 3.308 ( 0.000 -6.892 0.000) 6.892 3.514 ( 0.000 1.168 0.000) 1.168 3.601 ( 0.000 12.451 0.000) 12.451 3.891 ( 0.000 9.816 0.000) 9.816 3.926 ( 0.000 -8.192 0.000) 8.192 4.237 ( 0.000 0.245 0.000) 0.245 4.258 ( 0.000 -1.281 0.000) 1.281 4.268 ( 0.000 -0.653 0.000) 0.653 4.288 ( 0.000 -0.500 0.000) 0.500 4.408 ( 0.000 -1.138 0.000) 1.138 4.411 ( 0.000 -0.158 0.000) 0.158 4.417 ( 0.000 3.667 0.000) 3.667 4.419 ( 0.000 3.696 0.000) 3.696 4.558 ( 0.000 -0.078 0.000) 0.078 4.579 ( 0.000 5.070 0.000) 5.070 4.671 ( 0.000 1.737 0.000) 1.737 4.694 ( 0.000 -6.039 0.000) 6.039 4.699 ( 0.000 4.309 0.000) 4.309 4.730 ( 0.000 1.400 0.000) 1.400 4.799 ( 0.000 4.024 0.000) 4.024 4.836 ( 0.000 -2.175 0.000) 2.175 4.849 ( 0.000 5.621 0.000) 5.621 4.854 ( 0.000 6.744 0.000) 6.744 4.919 ( 0.000 -4.561 0.000) 4.561 4.929 ( 0.000 0.623 0.000) 0.623 4.969 ( 0.000 1.421 0.000) 1.421 5.020 ( 0.000 -0.757 0.000) 0.757 5.020 ( 0.000 -0.027 0.000) 0.027 5.036 ( 0.000 1.564 0.000) 1.564 5.178 ( 0.000 2.402 0.000) 2.402 5.215 ( 0.000 -1.283 0.000) 1.283 5.277 ( 0.000 -5.664 0.000) 5.664 5.283 ( 0.000 -3.089 0.000) 3.089 5.287 ( 0.000 0.547 0.000) 0.547 5.313 ( 0.000 -1.783 0.000) 1.783 5.400 ( 0.000 0.688 0.000) 0.688 5.410 ( 0.000 -1.176 0.000) 1.176 5.424 ( 0.000 1.769 0.000) 1.769 5.470 ( 0.000 -5.339 0.000) 5.339 5.632 ( 0.000 -6.443 0.000) 6.443 5.969 ( 0.000 -3.505 0.000) 3.505 ======================= Grid point 16 (11/63) ======================= q-point: ( 0.20 0.25 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 2.11e-04 2.11e-04 2.11e-04 2.11e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 6.10e-05 6.10e-05 6.10e-05 6.10e-05 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 90 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.322 ( 12.726 14.184 0.000) 19.056 1.401 ( 13.533 6.666 0.000) 15.086 1.469 ( 0.483 14.536 0.000) 14.544 1.528 ( 0.627 11.898 0.000) 11.915 1.593 ( -2.624 12.157 0.000) 12.437 1.676 ( -3.988 7.253 0.000) 8.277 1.708 ( -0.339 12.757 0.000) 12.761 1.835 ( 1.417 8.812 0.000) 8.925 1.889 ( 1.389 9.474 0.000) 9.575 1.904 ( -1.252 6.374 0.000) 6.496 1.990 ( 4.443 4.847 0.000) 6.575 2.049 ( 5.557 8.652 0.000) 10.283 2.118 ( 1.402 6.183 0.000) 6.340 2.254 ( 1.136 6.571 0.000) 6.669 2.257 ( 0.332 1.119 0.000) 1.167 2.385 ( -1.753 3.714 0.000) 4.106 2.422 ( 0.285 -0.059 0.000) 0.291 2.466 ( -0.379 5.248 0.000) 5.262 2.515 ( 2.514 -1.581 0.000) 2.969 2.526 ( -0.532 0.746 0.000) 0.917 2.548 ( 3.071 3.377 0.000) 4.564 2.706 ( -2.381 5.512 0.000) 6.004 2.723 ( 4.271 -5.416 0.000) 6.897 2.880 ( -4.468 4.379 0.000) 6.256 2.949 ( -3.361 2.574 0.000) 4.234 2.977 ( -0.792 -2.505 0.000) 2.627 3.014 ( 0.753 4.487 0.000) 4.550 3.171 ( 2.467 4.921 0.000) 5.505 3.193 ( -8.300 -2.414 0.000) 8.644 3.266 ( 4.516 7.670 0.000) 8.900 3.312 ( -0.304 2.901 0.000) 2.917 3.331 ( 5.451 9.599 0.000) 11.039 3.496 ( -1.679 1.223 0.000) 2.077 3.580 ( -2.360 12.511 0.000) 12.732 3.769 ( -11.605 -0.483 0.000) 11.615 3.835 ( -9.739 1.391 0.000) 9.838 4.250 ( 1.424 0.939 0.000) 1.706 4.272 ( 1.147 0.309 0.000) 1.188 4.281 ( 1.437 -0.838 0.000) 1.663 4.299 ( 1.312 -0.867 0.000) 1.572 4.381 ( -2.468 1.967 0.000) 3.156 4.385 ( -1.799 -1.412 0.000) 2.287 4.409 ( -0.847 0.525 0.000) 0.997 4.412 ( -1.229 2.600 0.000) 2.876 4.551 ( -0.769 0.285 0.000) 0.820 4.553 ( -2.011 2.565 0.000) 3.259 4.671 ( -0.100 1.811 0.000) 1.814 4.672 ( -1.593 4.178 0.000) 4.472 4.723 ( -0.623 -0.148 0.000) 0.641 4.733 ( 3.161 -1.355 0.000) 3.440 4.784 ( -3.838 -1.039 0.000) 3.976 4.805 ( 0.536 3.290 0.000) 3.334 4.847 ( -0.339 6.428 0.000) 6.437 4.852 ( 0.082 5.715 0.000) 5.715 4.923 ( 0.374 -1.897 0.000) 1.933 4.948 ( 2.041 -0.507 0.000) 2.103 4.972 ( 0.065 0.557 0.000) 0.561 5.016 ( 0.004 0.923 0.000) 0.923 5.033 ( -0.287 1.384 0.000) 1.414 5.064 ( 1.672 0.317 0.000) 1.701 5.162 ( -1.203 1.647 0.000) 2.039 5.204 ( -3.152 -2.268 0.000) 3.883 5.244 ( 3.757 -1.908 0.000) 4.213 5.319 ( 3.156 -2.406 0.000) 3.968 5.330 ( 2.685 0.366 0.000) 2.710 5.364 ( -0.492 -0.857 0.000) 0.989 5.411 ( -0.297 0.139 0.000) 0.328 5.416 ( 4.800 -3.203 0.000) 5.771 5.496 ( 1.851 -5.017 0.000) 5.348 5.512 ( 7.181 -3.747 0.000) 8.099 5.633 ( 1.073 -4.245 0.000) 4.378 5.934 ( -3.553 -3.292 0.000) 4.844 ======================= Grid point 17 (12/63) ======================= q-point: ( 0.40 0.25 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 2.11e-04 2.11e-04 2.11e-04 2.11e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 6.10e-05 6.10e-05 6.10e-05 6.10e-05 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 90 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.464 ( 1.527 16.185 0.000) 16.257 1.478 ( -0.552 11.412 0.000) 11.425 1.522 ( 0.740 17.223 0.000) 17.239 1.544 ( 0.217 10.808 0.000) 10.810 1.593 ( 4.057 11.494 0.000) 12.189 1.643 ( -1.145 9.388 0.000) 9.458 1.772 ( 6.072 8.004 0.000) 10.047 1.846 ( -1.196 9.580 0.000) 9.655 1.883 ( 0.216 4.064 0.000) 4.070 1.903 ( -0.387 8.653 0.000) 8.661 2.062 ( 3.054 5.186 0.000) 6.019 2.107 ( -1.960 4.776 0.000) 5.163 2.201 ( 7.901 5.769 0.000) 9.783 2.265 ( -0.045 1.811 0.000) 1.811 2.331 ( 6.225 3.832 0.000) 7.310 2.386 ( 2.944 1.214 0.000) 3.185 2.402 ( -2.729 0.769 0.000) 2.835 2.457 ( -1.443 4.960 0.000) 5.166 2.526 ( 0.967 -0.129 0.000) 0.976 2.557 ( -0.658 0.196 0.000) 0.687 2.623 ( 6.586 1.230 0.000) 6.700 2.689 ( 4.224 0.849 0.000) 4.309 2.774 ( -7.710 3.099 0.000) 8.310 2.832 ( 7.086 -1.357 0.000) 7.214 2.837 ( -8.760 1.773 0.000) 8.937 2.976 ( 1.053 5.773 0.000) 5.869 2.998 ( -10.101 -3.422 0.000) 10.665 3.008 ( -2.826 7.030 0.000) 7.577 3.231 ( 3.776 4.583 0.000) 5.938 3.291 ( -2.247 4.966 0.000) 5.451 3.398 ( 9.200 7.278 0.000) 11.730 3.429 ( 4.542 7.557 0.000) 8.817 3.483 ( 1.876 -0.565 0.000) 1.959 3.509 ( -5.491 10.502 0.000) 11.851 3.561 ( -8.635 -0.481 0.000) 8.649 3.620 ( -12.071 2.335 0.000) 12.294 4.281 ( 1.481 2.629 0.000) 3.017 4.288 ( 0.524 2.507 0.000) 2.562 4.315 ( 1.875 -0.847 0.000) 2.058 4.330 ( 1.216 1.313 0.000) 1.790 4.349 ( -0.494 1.398 0.000) 1.483 4.356 ( -0.862 -3.344 0.000) 3.453 4.378 ( -1.877 0.254 0.000) 1.894 4.386 ( -1.634 -1.446 0.000) 2.182 4.527 ( -0.568 1.068 0.000) 1.210 4.533 ( -0.976 0.804 0.000) 1.265 4.659 ( 0.079 4.487 0.000) 4.488 4.666 ( -0.458 3.249 0.000) 3.281 4.709 ( -0.298 0.046 0.000) 0.301 4.725 ( -2.182 -0.634 0.000) 2.272 4.792 ( 2.566 0.110 0.000) 2.568 4.815 ( 0.031 1.494 0.000) 1.494 4.846 ( 0.125 5.704 0.000) 5.705 4.849 ( -0.260 6.224 0.000) 6.229 4.938 ( 1.469 -0.730 0.000) 1.640 4.967 ( -1.003 -1.013 0.000) 1.426 4.992 ( 2.245 0.476 0.000) 2.295 5.010 ( -0.420 1.587 0.000) 1.642 5.028 ( 0.100 1.801 0.000) 1.804 5.054 ( -1.931 2.340 0.000) 3.034 5.150 ( 0.010 0.686 0.000) 0.686 5.164 ( -1.470 -0.510 0.000) 1.556 5.313 ( 2.305 -0.820 0.000) 2.446 5.337 ( -0.845 0.338 0.000) 0.910 5.369 ( 1.513 -0.557 0.000) 1.612 5.374 ( 0.676 -0.700 0.000) 0.973 5.449 ( 4.547 -3.704 0.000) 5.865 5.490 ( 2.103 -4.144 0.000) 4.647 5.521 ( 0.723 -5.890 0.000) 5.934 5.544 ( -2.293 -7.095 0.000) 7.456 5.731 ( 7.465 -1.641 0.000) 7.643 5.850 ( -5.494 -2.775 0.000) 6.155 ======================= Grid point 20 (13/63) ======================= q-point: ( 0.00 0.33 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 2.11e-04 2.11e-04 2.11e-04 2.11e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 6.10e-05 6.10e-05 6.10e-05 6.10e-05 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 63 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.380 ( 0.000 6.334 0.000) 6.334 1.397 ( 0.000 8.512 0.000) 8.512 1.630 ( 0.000 8.356 0.000) 8.356 1.800 ( 0.000 7.321 0.000) 7.321 1.822 ( 0.000 12.549 0.000) 12.549 1.914 ( 0.000 6.902 0.000) 6.902 1.942 ( 0.000 5.831 0.000) 5.831 1.994 ( 0.000 6.941 0.000) 6.941 2.033 ( 0.000 8.178 0.000) 8.178 2.042 ( 0.000 5.872 0.000) 5.872 2.110 ( 0.000 9.871 0.000) 9.871 2.130 ( 0.000 6.200 0.000) 6.200 2.236 ( 0.000 5.431 0.000) 5.431 2.277 ( 0.000 1.284 0.000) 1.284 2.329 ( 0.000 -9.108 0.000) 9.108 2.390 ( 0.000 4.607 0.000) 4.607 2.411 ( 0.000 1.983 0.000) 1.983 2.455 ( 0.000 -2.065 0.000) 2.065 2.545 ( 0.000 0.360 0.000) 0.360 2.584 ( 0.000 4.727 0.000) 4.727 2.623 ( 0.000 5.700 0.000) 5.700 2.627 ( 0.000 0.865 0.000) 0.865 2.743 ( 0.000 -9.726 0.000) 9.726 2.819 ( 0.000 1.051 0.000) 1.051 2.917 ( 0.000 -7.366 0.000) 7.366 2.965 ( 0.000 0.475 0.000) 0.475 3.079 ( 0.000 2.583 0.000) 2.583 3.172 ( 0.000 -2.878 0.000) 2.878 3.212 ( 0.000 -2.605 0.000) 2.605 3.335 ( 0.000 -2.566 0.000) 2.566 3.407 ( 0.000 -5.186 0.000) 5.186 3.563 ( 0.000 22.868 0.000) 22.868 3.587 ( 0.000 -10.325 0.000) 10.325 3.709 ( 0.000 18.324 0.000) 18.324 3.956 ( 0.000 7.304 0.000) 7.304 4.053 ( 0.000 5.303 0.000) 5.303 4.201 ( 0.000 -3.275 0.000) 3.275 4.232 ( 0.000 -3.750 0.000) 3.750 4.268 ( 0.000 4.370 0.000) 4.370 4.301 ( 0.000 4.374 0.000) 4.374 4.390 ( 0.000 -0.711 0.000) 0.711 4.409 ( 0.000 -0.159 0.000) 0.159 4.474 ( 0.000 0.992 0.000) 0.992 4.500 ( 0.000 3.341 0.000) 3.341 4.567 ( 0.000 -4.064 0.000) 4.064 4.581 ( 0.000 2.002 0.000) 2.002 4.619 ( 0.000 0.124 0.000) 0.124 4.678 ( 0.000 0.715 0.000) 0.715 4.763 ( 0.000 2.098 0.000) 2.098 4.785 ( 0.000 2.318 0.000) 2.318 4.848 ( 0.000 2.981 0.000) 2.981 4.862 ( 0.000 0.778 0.000) 0.778 4.883 ( 0.000 3.609 0.000) 3.609 4.937 ( 0.000 2.860 0.000) 2.860 4.959 ( 0.000 1.262 0.000) 1.262 4.965 ( 0.000 3.894 0.000) 3.894 5.007 ( 0.000 1.007 0.000) 1.007 5.023 ( 0.000 0.364 0.000) 0.364 5.028 ( 0.000 2.515 0.000) 2.515 5.052 ( 0.000 0.180 0.000) 0.180 5.180 ( 0.000 -1.378 0.000) 1.378 5.185 ( 0.000 -3.389 0.000) 3.389 5.211 ( 0.000 0.304 0.000) 0.304 5.217 ( 0.000 -3.394 0.000) 3.394 5.291 ( 0.000 -0.483 0.000) 0.483 5.317 ( 0.000 1.464 0.000) 1.464 5.355 ( 0.000 -4.617 0.000) 4.617 5.376 ( 0.000 -3.994 0.000) 3.994 5.421 ( 0.000 2.096 0.000) 2.096 5.485 ( 0.000 2.986 0.000) 2.986 5.571 ( 0.000 -0.406 0.000) 0.406 5.873 ( 0.000 -5.947 0.000) 5.947 ======================= Grid point 21 (14/63) ======================= q-point: ( 0.20 0.33 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 2.11e-04 2.11e-04 2.11e-04 2.11e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 6.10e-05 6.10e-05 6.10e-05 6.10e-05 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 93 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.527 ( 12.871 6.235 0.000) 14.302 1.560 ( 14.564 8.434 0.000) 16.830 1.649 ( 1.998 8.585 0.000) 8.815 1.807 ( 0.778 8.092 0.000) 8.129 1.824 ( -0.958 9.102 0.000) 9.153 1.849 ( -2.350 10.731 0.000) 10.986 1.939 ( -4.115 9.777 0.000) 10.608 1.971 ( 0.253 4.526 0.000) 4.533 2.051 ( 1.227 4.598 0.000) 4.759 2.087 ( 2.693 4.010 0.000) 4.830 2.096 ( 0.202 11.266 0.000) 11.268 2.169 ( 4.035 6.407 0.000) 7.572 2.245 ( 1.206 5.124 0.000) 5.265 2.273 ( -0.232 1.244 0.000) 1.266 2.293 ( -1.747 -6.161 0.000) 6.404 2.383 ( -0.812 2.803 0.000) 2.918 2.426 ( 1.228 2.020 0.000) 2.364 2.483 ( 2.929 -0.712 0.000) 3.014 2.528 ( -1.631 0.387 0.000) 1.676 2.580 ( -0.470 4.560 0.000) 4.585 2.614 ( -0.949 0.274 0.000) 0.988 2.683 ( -2.954 -3.271 0.000) 4.408 2.698 ( 5.874 1.442 0.000) 6.048 2.893 ( 5.311 -2.819 0.000) 6.012 2.914 ( -0.636 -6.011 0.000) 6.045 2.930 ( -3.615 1.169 0.000) 3.800 3.065 ( -5.004 0.253 0.000) 5.011 3.128 ( -5.297 -1.805 0.000) 5.596 3.179 ( 0.992 -3.383 0.000) 3.525 3.345 ( -0.035 -2.853 0.000) 2.853 3.408 ( -0.024 -5.627 0.000) 5.627 3.524 ( -6.628 -11.284 0.000) 13.087 3.594 ( 3.304 21.338 0.000) 21.592 3.705 ( -0.223 17.847 0.000) 17.849 3.870 ( -7.051 9.669 0.000) 11.967 3.995 ( -7.110 7.489 0.000) 10.327 4.222 ( 2.141 -3.347 0.000) 3.973 4.236 ( 0.426 -3.593 0.000) 3.618 4.276 ( 0.247 2.899 0.000) 2.909 4.278 ( -0.960 1.424 0.000) 1.718 4.373 ( -1.457 -0.145 0.000) 1.465 4.404 ( -1.115 1.005 0.000) 1.501 4.455 ( -1.202 2.461 0.000) 2.739 4.494 ( -0.776 3.708 0.000) 3.788 4.536 ( -1.428 -2.044 0.000) 2.494 4.572 ( -0.954 1.732 0.000) 1.977 4.667 ( 3.561 -1.395 0.000) 3.825 4.684 ( 0.647 1.113 0.000) 1.288 4.744 ( -1.086 2.635 0.000) 2.850 4.799 ( 0.675 3.462 0.000) 3.527 4.815 ( -2.533 3.491 0.000) 4.313 4.867 ( 0.982 -0.843 0.000) 1.294 4.874 ( -0.907 2.960 0.000) 3.096 4.945 ( 0.436 2.808 0.000) 2.842 4.957 ( -0.100 3.649 0.000) 3.651 4.981 ( 1.705 1.842 0.000) 2.510 5.001 ( -1.967 2.048 0.000) 2.840 5.035 ( 0.745 0.996 0.000) 1.244 5.049 ( -0.212 0.223 0.000) 0.308 5.064 ( 3.454 0.157 0.000) 3.458 5.164 ( -0.856 -0.911 0.000) 1.250 5.164 ( -1.035 -1.679 0.000) 1.973 5.220 ( 1.737 -0.665 0.000) 1.860 5.268 ( 4.401 -2.512 0.000) 5.067 5.323 ( 0.162 -2.835 0.000) 2.839 5.364 ( 4.352 -1.632 0.000) 4.648 5.369 ( 1.734 1.075 0.000) 2.040 5.383 ( 0.875 -3.504 0.000) 3.612 5.449 ( 2.181 -0.692 0.000) 2.288 5.477 ( -0.775 2.421 0.000) 2.542 5.605 ( 3.973 -0.215 0.000) 3.979 5.847 ( -2.669 -5.391 0.000) 6.016 ======================= Grid point 22 (15/63) ======================= q-point: ( 0.40 0.33 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 2.11e-04 2.11e-04 2.11e-04 2.11e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 6.10e-05 6.10e-05 6.10e-05 6.10e-05 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 93 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.694 ( 2.442 8.896 0.000) 9.225 1.699 ( 3.651 6.994 0.000) 7.889 1.763 ( 3.960 10.020 0.000) 10.774 1.784 ( -1.495 9.344 0.000) 9.463 1.823 ( 1.458 10.300 0.000) 10.403 1.848 ( -0.065 9.818 0.000) 9.818 1.914 ( 2.511 5.786 0.000) 6.307 1.960 ( -1.479 3.400 0.000) 3.707 2.058 ( -0.578 5.248 0.000) 5.280 2.061 ( -1.329 9.019 0.000) 9.116 2.174 ( 4.097 5.535 0.000) 6.887 2.228 ( -1.477 6.695 0.000) 6.856 2.266 ( 2.995 1.391 0.000) 3.302 2.275 ( 0.422 0.725 0.000) 0.839 2.368 ( 5.568 0.257 0.000) 5.574 2.402 ( 7.180 0.929 0.000) 7.240 2.433 ( -1.320 2.694 0.000) 3.000 2.496 ( -1.690 -0.210 0.000) 1.703 2.544 ( 0.963 1.476 0.000) 1.763 2.564 ( -1.459 4.235 0.000) 4.479 2.616 ( 5.990 -1.537 0.000) 6.184 2.686 ( 4.122 -0.604 0.000) 4.166 2.805 ( -11.321 0.794 0.000) 11.349 2.807 ( 5.523 -1.455 0.000) 5.711 2.854 ( -9.209 -0.320 0.000) 9.214 2.900 ( -6.279 -4.669 0.000) 7.825 2.981 ( 4.013 -3.639 0.000) 5.417 3.052 ( -4.409 -3.356 0.000) 5.541 3.222 ( 4.108 -4.503 0.000) 6.095 3.315 ( -4.317 -3.872 0.000) 5.799 3.402 ( -0.591 -6.220 0.000) 6.248 3.407 ( -3.031 -8.853 0.000) 9.358 3.683 ( 6.461 17.371 0.000) 18.534 3.712 ( 1.302 15.833 0.000) 15.887 3.761 ( -4.330 12.555 0.000) 13.280 3.830 ( -9.338 12.431 0.000) 15.547 4.246 ( 0.688 -3.101 0.000) 3.177 4.260 ( -0.769 -1.742 0.000) 1.904 4.266 ( 2.135 -3.037 0.000) 3.713 4.285 ( -0.021 -0.146 0.000) 0.148 4.354 ( -0.187 0.887 0.000) 0.906 4.372 ( -1.841 0.663 0.000) 1.957 4.449 ( 0.561 4.131 0.000) 4.169 4.471 ( -1.516 4.423 0.000) 4.675 4.529 ( 0.596 0.742 0.000) 0.952 4.549 ( -1.377 1.506 0.000) 2.041 4.699 ( 0.907 1.593 0.000) 1.833 4.711 ( 0.181 0.539 0.000) 0.569 4.741 ( 1.318 2.801 0.000) 3.096 4.773 ( -2.019 3.769 0.000) 4.276 4.817 ( 1.661 2.939 0.000) 3.376 4.850 ( -1.656 2.002 0.000) 2.598 4.900 ( 2.450 -1.701 0.000) 2.983 4.945 ( -1.355 -0.441 0.000) 1.425 4.958 ( 0.080 4.110 0.000) 4.111 4.962 ( -1.226 3.731 0.000) 3.927 5.019 ( 1.929 1.218 0.000) 2.282 5.039 ( -0.441 0.969 0.000) 1.064 5.052 ( 0.949 0.544 0.000) 1.094 5.081 ( -1.282 0.645 0.000) 1.435 5.154 ( -0.199 -0.489 0.000) 0.528 5.154 ( -0.233 -0.091 0.000) 0.250 5.274 ( 2.963 -2.431 0.000) 3.833 5.311 ( -1.217 -3.148 0.000) 3.376 5.357 ( 4.411 -1.242 0.000) 4.582 5.391 ( 0.362 0.897 0.000) 0.967 5.410 ( 2.034 -2.409 0.000) 3.153 5.423 ( 1.629 -1.871 0.000) 2.481 5.459 ( -1.075 1.227 0.000) 1.631 5.461 ( -1.014 -0.709 0.000) 1.238 5.700 ( 5.401 -1.903 0.000) 5.727 5.785 ( -3.968 -3.952 0.000) 5.600 ======================= Grid point 25 (16/63) ======================= q-point: ( 0.00 0.42 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 2.11e-04 2.11e-04 2.11e-04 2.11e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 6.10e-05 6.10e-05 6.10e-05 6.10e-05 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 54 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.486 ( 0.000 3.829 0.000) 3.829 1.512 ( 0.000 2.927 0.000) 2.927 1.816 ( 0.000 9.174 0.000) 9.174 1.917 ( 0.000 4.495 0.000) 4.495 1.967 ( 0.000 2.050 0.000) 2.050 2.011 ( 0.000 1.792 0.000) 1.792 2.027 ( 0.000 -1.096 0.000) 1.096 2.033 ( 0.000 5.034 0.000) 5.034 2.121 ( 0.000 -5.830 0.000) 5.830 2.135 ( 0.000 2.754 0.000) 2.754 2.177 ( 0.000 -4.887 0.000) 4.887 2.187 ( 0.000 6.521 0.000) 6.521 2.244 ( 0.000 0.560 0.000) 0.560 2.355 ( 0.000 8.108 0.000) 8.108 2.405 ( 0.000 -2.935 0.000) 2.935 2.415 ( 0.000 7.176 0.000) 7.176 2.436 ( 0.000 3.893 0.000) 3.893 2.503 ( 0.000 4.795 0.000) 4.795 2.560 ( 0.000 1.093 0.000) 1.093 2.638 ( 0.000 -0.333 0.000) 0.333 2.642 ( 0.000 -1.980 0.000) 1.980 2.644 ( 0.000 0.096 0.000) 0.096 2.778 ( 0.000 -2.943 0.000) 2.943 2.779 ( 0.000 10.192 0.000) 10.192 2.839 ( 0.000 2.207 0.000) 2.207 2.938 ( 0.000 -3.472 0.000) 3.472 3.072 ( 0.000 -6.438 0.000) 6.438 3.086 ( 0.000 -0.945 0.000) 0.945 3.193 ( 0.000 0.953 0.000) 0.953 3.234 ( 0.000 -5.674 0.000) 5.674 3.239 ( 0.000 -10.280 0.000) 10.280 3.369 ( 0.000 -9.810 0.000) 9.810 3.986 ( 0.000 14.985 0.000) 14.985 4.011 ( 0.000 9.552 0.000) 9.552 4.037 ( 0.000 0.808 0.000) 0.808 4.088 ( 0.000 -1.542 0.000) 1.542 4.154 ( 0.000 -0.489 0.000) 0.489 4.171 ( 0.000 -1.264 0.000) 1.264 4.381 ( 0.000 5.247 0.000) 5.247 4.400 ( 0.000 2.597 0.000) 2.597 4.402 ( 0.000 4.743 0.000) 4.743 4.452 ( 0.000 4.251 0.000) 4.251 4.484 ( 0.000 1.354 0.000) 1.354 4.541 ( 0.000 0.518 0.000) 0.518 4.559 ( 0.000 1.583 0.000) 1.583 4.612 ( 0.000 -0.789 0.000) 0.789 4.625 ( 0.000 2.242 0.000) 2.242 4.708 ( 0.000 1.058 0.000) 1.058 4.787 ( 0.000 0.344 0.000) 0.344 4.796 ( 0.000 -0.419 0.000) 0.419 4.926 ( 0.000 4.048 0.000) 4.048 4.930 ( 0.000 3.671 0.000) 3.671 4.944 ( 0.000 3.559 0.000) 3.559 4.976 ( 0.000 1.097 0.000) 1.097 4.985 ( 0.000 1.324 0.000) 1.324 5.010 ( 0.000 0.774 0.000) 0.774 5.019 ( 0.000 0.404 0.000) 0.404 5.038 ( 0.000 1.153 0.000) 1.153 5.044 ( 0.000 -1.079 0.000) 1.079 5.078 ( 0.000 1.526 0.000) 1.526 5.138 ( 0.000 -2.488 0.000) 2.488 5.143 ( 0.000 -0.590 0.000) 0.590 5.148 ( 0.000 -3.326 0.000) 3.326 5.225 ( 0.000 1.164 0.000) 1.164 5.247 ( 0.000 -4.772 0.000) 4.772 5.299 ( 0.000 0.546 0.000) 0.546 5.307 ( 0.000 -2.882 0.000) 2.882 5.332 ( 0.000 -0.018 0.000) 0.018 5.474 ( 0.000 2.705 0.000) 2.705 5.529 ( 0.000 1.913 0.000) 1.913 5.563 ( 0.000 -1.065 0.000) 1.065 5.734 ( 0.000 -7.502 0.000) 7.502 ======================= Grid point 26 (17/63) ======================= q-point: ( 0.20 0.42 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 2.11e-04 2.11e-04 2.11e-04 2.11e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 6.10e-05 6.10e-05 6.10e-05 6.10e-05 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 90 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.628 ( 12.578 3.631 0.000) 13.091 1.667 ( 13.802 2.051 0.000) 13.954 1.823 ( 0.649 8.047 0.000) 8.073 1.927 ( 0.992 4.212 0.000) 4.327 1.956 ( -1.518 2.852 0.000) 3.230 1.980 ( -1.229 3.324 0.000) 3.544 2.025 ( -0.436 -0.416 0.000) 0.603 2.036 ( -0.882 2.178 0.000) 2.350 2.141 ( 0.404 2.000 0.000) 2.040 2.146 ( 3.967 -4.272 0.000) 5.830 2.167 ( -1.667 7.182 0.000) 7.373 2.209 ( 4.253 -4.659 0.000) 6.308 2.250 ( 0.607 0.652 0.000) 0.891 2.357 ( 0.390 9.066 0.000) 9.074 2.359 ( -1.582 1.819 0.000) 2.411 2.427 ( -0.506 5.217 0.000) 5.242 2.482 ( 3.783 1.131 0.000) 3.948 2.507 ( 0.146 3.750 0.000) 3.752 2.553 ( -0.596 2.162 0.000) 2.243 2.621 ( -1.005 0.325 0.000) 1.056 2.642 ( -0.232 0.636 0.000) 0.677 2.660 ( 1.189 -1.377 0.000) 1.819 2.782 ( 0.671 8.293 0.000) 8.320 2.794 ( 1.526 -2.657 0.000) 3.063 2.872 ( 2.850 1.082 0.000) 3.049 2.918 ( -1.764 -2.414 0.000) 2.990 3.069 ( -0.106 -6.789 0.000) 6.790 3.073 ( -10.088 0.397 0.000) 10.096 3.084 ( -2.560 -1.842 0.000) 3.154 3.232 ( -2.458 -6.001 0.000) 6.485 3.239 ( -0.083 -10.137 0.000) 10.138 3.304 ( -5.969 -9.811 0.000) 11.484 3.969 ( -1.330 11.527 0.000) 11.603 3.989 ( -1.931 8.329 0.000) 8.549 3.993 ( -3.667 2.317 0.000) 4.338 4.057 ( -3.265 -1.132 0.000) 3.456 4.189 ( 2.150 0.767 0.000) 2.283 4.192 ( 3.221 0.845 0.000) 3.330 4.340 ( -4.094 4.676 0.000) 6.215 4.382 ( -0.294 6.017 0.000) 6.024 4.390 ( -0.810 2.780 0.000) 2.896 4.444 ( -3.495 2.549 0.000) 4.325 4.496 ( 0.395 1.441 0.000) 1.494 4.539 ( -0.386 0.434 0.000) 0.581 4.545 ( 1.871 2.953 0.000) 3.496 4.620 ( -0.446 2.935 0.000) 2.968 4.646 ( 2.961 -1.278 0.000) 3.224 4.718 ( 0.923 1.087 0.000) 1.426 4.783 ( -0.191 1.197 0.000) 1.213 4.810 ( 1.471 -1.061 0.000) 1.814 4.900 ( -2.699 4.158 0.000) 4.958 4.918 ( -0.661 4.187 0.000) 4.239 4.925 ( -1.279 2.602 0.000) 2.899 4.973 ( -1.246 0.371 0.000) 1.300 4.996 ( 1.010 1.081 0.000) 1.479 5.015 ( 0.593 0.833 0.000) 1.022 5.029 ( -1.141 0.313 0.000) 1.184 5.041 ( -0.163 -1.097 0.000) 1.109 5.054 ( -0.074 0.758 0.000) 0.762 5.067 ( 1.872 -0.248 0.000) 1.888 5.145 ( 0.255 -0.036 0.000) 0.258 5.149 ( 1.527 -0.117 0.000) 1.532 5.201 ( 2.901 -2.048 0.000) 3.551 5.236 ( 2.987 0.249 0.000) 2.997 5.241 ( -0.328 -4.347 0.000) 4.360 5.317 ( 1.292 -2.951 0.000) 3.221 5.347 ( 3.587 0.122 0.000) 3.589 5.375 ( 3.200 -0.390 0.000) 3.224 5.482 ( 0.843 2.679 0.000) 2.808 5.521 ( -0.791 2.127 0.000) 2.269 5.588 ( 2.673 -1.712 0.000) 3.174 5.719 ( -1.436 -6.934 0.000) 7.081 ======================= Grid point 27 (18/63) ======================= q-point: ( 0.40 0.42 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 2.11e-04 2.11e-04 2.11e-04 2.11e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 6.10e-05 6.10e-05 6.10e-05 6.10e-05 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 90 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.802 ( 4.488 3.262 0.000) 5.548 1.831 ( -0.039 5.150 0.000) 5.150 1.867 ( 6.333 0.445 0.000) 6.348 1.928 ( -1.502 2.607 0.000) 3.008 1.952 ( 1.530 2.906 0.000) 3.284 1.967 ( -0.448 3.005 0.000) 3.039 2.007 ( -1.054 2.109 0.000) 2.358 2.011 ( -1.364 1.747 0.000) 2.217 2.141 ( -0.309 2.135 0.000) 2.158 2.142 ( -0.695 4.635 0.000) 4.687 2.262 ( 0.708 -0.011 0.000) 0.708 2.265 ( 2.220 -0.986 0.000) 2.429 2.333 ( 9.086 3.568 0.000) 9.762 2.371 ( 0.873 9.876 0.000) 9.914 2.418 ( 8.304 2.578 0.000) 8.695 2.429 ( 2.822 4.212 0.000) 5.070 2.496 ( -1.585 2.587 0.000) 3.034 2.535 ( -2.374 2.829 0.000) 3.693 2.576 ( 9.518 -1.741 0.000) 9.676 2.612 ( 0.378 2.371 0.000) 2.401 2.632 ( -1.131 1.609 0.000) 1.967 2.689 ( 2.768 -0.410 0.000) 2.798 2.804 ( 1.511 3.748 0.000) 4.041 2.813 ( -1.259 -0.465 0.000) 1.342 2.834 ( -12.349 1.600 0.000) 12.452 2.860 ( -11.470 -0.290 0.000) 11.474 2.912 ( 0.957 -2.066 0.000) 2.277 2.937 ( -5.908 -6.050 0.000) 8.456 3.092 ( 3.276 -7.178 0.000) 7.890 3.182 ( -5.449 -7.592 0.000) 9.346 3.221 ( -0.041 -9.025 0.000) 9.025 3.233 ( -0.598 -9.682 0.000) 9.701 3.944 ( -1.184 4.527 0.000) 4.679 3.947 ( -1.108 6.633 0.000) 6.725 3.965 ( 0.009 6.571 0.000) 6.571 3.993 ( -2.936 2.219 0.000) 3.680 4.228 ( 2.339 1.977 0.000) 3.063 4.267 ( 4.452 3.177 0.000) 5.470 4.276 ( -2.932 3.546 0.000) 4.601 4.349 ( -4.206 5.503 0.000) 6.926 4.380 ( -0.166 2.905 0.000) 2.910 4.385 ( -0.956 1.561 0.000) 1.830 4.509 ( 0.852 1.569 0.000) 1.786 4.526 ( -0.928 0.741 0.000) 1.187 4.585 ( 1.821 4.318 0.000) 4.687 4.609 ( -0.834 4.159 0.000) 4.242 4.713 ( 3.357 -0.421 0.000) 3.383 4.733 ( 0.492 0.963 0.000) 1.082 4.788 ( 1.179 1.641 0.000) 2.021 4.840 ( -3.685 2.491 0.000) 4.448 4.850 ( 2.873 -1.509 0.000) 3.246 4.901 ( -1.732 2.235 0.000) 2.827 4.909 ( -0.103 3.941 0.000) 3.942 4.928 ( -2.743 0.124 0.000) 2.746 5.009 ( 0.235 0.935 0.000) 0.964 5.012 ( -0.407 0.780 0.000) 0.880 5.033 ( 1.002 0.168 0.000) 1.016 5.046 ( -0.518 -0.099 0.000) 0.528 5.049 ( 1.343 -0.921 0.000) 1.629 5.077 ( -1.044 -1.088 0.000) 1.508 5.153 ( 0.627 0.582 0.000) 0.856 5.163 ( -0.272 1.113 0.000) 1.146 5.229 ( 0.998 -1.972 0.000) 2.210 5.238 ( -0.146 -3.535 0.000) 3.538 5.336 ( 5.201 -0.655 0.000) 5.243 5.362 ( 3.422 -1.925 0.000) 3.926 5.383 ( -0.130 -0.292 0.000) 0.320 5.406 ( -0.350 -0.816 0.000) 0.888 5.495 ( 0.411 2.948 0.000) 2.976 5.505 ( -0.825 2.726 0.000) 2.848 5.645 ( 2.942 -3.552 0.000) 4.612 5.688 ( -1.927 -5.495 0.000) 5.823 ======================= Grid point 30 (19/63) ======================= q-point: ( 0.00 -0.50 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 2.11e-04 2.11e-04 2.11e-04 2.11e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 6.10e-05 6.10e-05 6.10e-05 6.10e-05 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 36 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.531 ( 0.000 -0.677 0.000) 0.677 1.531 ( 0.000 0.677 0.000) 0.677 1.952 ( 0.000 -3.340 0.000) 3.340 1.952 ( 0.000 3.340 0.000) 3.340 1.988 ( 0.000 -2.608 0.000) 2.608 1.988 ( 0.000 2.608 0.000) 2.608 2.055 ( 0.000 -2.536 0.000) 2.536 2.055 ( 0.000 2.536 0.000) 2.536 2.081 ( 0.000 -2.055 0.000) 2.055 2.081 ( 0.000 2.055 0.000) 2.055 2.198 ( 0.000 -3.733 0.000) 3.733 2.198 ( 0.000 3.733 0.000) 3.733 2.313 ( 0.000 -5.661 0.000) 5.661 2.313 ( 0.000 5.661 0.000) 5.661 2.498 ( 0.000 -0.181 0.000) 0.181 2.498 ( 0.000 0.181 0.000) 0.181 2.505 ( 0.000 -4.629 0.000) 4.629 2.505 ( 0.000 4.629 0.000) 4.629 2.592 ( 0.000 -2.709 0.000) 2.709 2.592 ( 0.000 2.709 0.000) 2.709 2.624 ( 0.000 -0.392 0.000) 0.392 2.624 ( 0.000 0.392 0.000) 0.392 2.840 ( 0.000 -5.596 0.000) 5.596 2.840 ( 0.000 5.596 0.000) 5.596 2.927 ( 0.000 -5.546 0.000) 5.546 2.927 ( 0.000 5.546 0.000) 5.546 3.015 ( 0.000 -10.856 0.000) 10.856 3.015 ( 0.000 10.856 0.000) 10.856 3.118 ( 0.000 -4.875 0.000) 4.875 3.118 ( 0.000 4.875 0.000) 4.875 3.237 ( 0.000 -3.444 0.000) 3.444 3.237 ( 0.000 3.444 0.000) 3.444 4.047 ( 0.000 -1.282 0.000) 1.282 4.047 ( 0.000 1.282 0.000) 1.282 4.084 ( 0.000 -0.408 0.000) 0.408 4.084 ( 0.000 0.408 0.000) 0.408 4.187 ( 0.000 -0.851 0.000) 0.851 4.187 ( 0.000 0.851 0.000) 0.851 4.454 ( 0.000 -1.142 0.000) 1.142 4.454 ( 0.000 1.142 0.000) 1.142 4.501 ( 0.000 -0.284 0.000) 0.284 4.501 ( 0.000 0.284 0.000) 0.284 4.502 ( 0.000 -4.916 0.000) 4.916 4.502 ( 0.000 4.916 0.000) 4.916 4.593 ( 0.000 -1.077 0.000) 1.077 4.593 ( 0.000 1.078 0.000) 1.078 4.680 ( 0.000 -3.171 0.000) 3.171 4.680 ( 0.000 3.171 0.000) 3.171 4.787 ( 0.000 -0.116 0.000) 0.116 4.787 ( 0.000 0.116 0.000) 0.116 4.974 ( 0.000 -1.377 0.000) 1.377 4.974 ( 0.000 1.377 0.000) 1.377 5.000 ( 0.000 -2.852 0.000) 2.852 5.000 ( 0.000 2.852 0.000) 2.852 5.009 ( 0.000 -1.055 0.000) 1.055 5.009 ( 0.000 1.055 0.000) 1.055 5.017 ( 0.000 -1.447 0.000) 1.447 5.017 ( 0.000 1.447 0.000) 1.447 5.075 ( 0.000 -2.320 0.000) 2.320 5.075 ( 0.000 2.320 0.000) 2.320 5.102 ( 0.000 -0.252 0.000) 0.252 5.102 ( 0.000 0.252 0.000) 0.252 5.166 ( 0.000 -2.793 0.000) 2.793 5.166 ( 0.000 2.793 0.000) 2.793 5.257 ( 0.000 -2.000 0.000) 2.000 5.257 ( 0.000 2.000 0.000) 2.000 5.319 ( 0.000 -1.057 0.000) 1.057 5.319 ( 0.000 1.057 0.000) 1.057 5.526 ( 0.000 -2.381 0.000) 2.381 5.526 ( 0.000 2.381 0.000) 2.381 5.596 ( 0.000 -5.285 0.000) 5.285 5.596 ( 0.000 5.285 0.000) 5.285 ======================= Grid point 32 (20/63) ======================= q-point: ( 0.20 -0.50 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 2.11e-04 2.11e-04 2.11e-04 2.11e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 6.10e-05 6.10e-05 6.10e-05 6.10e-05 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 54 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.671 ( 12.217 -0.909 0.000) 12.251 1.671 ( 12.217 0.909 0.000) 12.251 1.943 ( -1.089 -3.247 0.000) 3.425 1.943 ( -1.089 3.247 0.000) 3.425 1.992 ( 0.384 -2.473 0.000) 2.503 1.992 ( 0.384 2.473 0.000) 2.503 2.033 ( -1.774 -2.373 0.000) 2.963 2.033 ( -1.774 2.373 0.000) 2.963 2.123 ( 5.617 -2.037 0.000) 5.975 2.123 ( 5.617 2.037 0.000) 5.975 2.207 ( 0.731 -3.882 0.000) 3.950 2.207 ( 0.731 3.882 0.000) 3.950 2.304 ( -0.445 -5.606 0.000) 5.624 2.304 ( -0.445 5.606 0.000) 5.624 2.507 ( 0.977 -1.035 0.000) 1.423 2.507 ( 0.977 1.035 0.000) 1.423 2.512 ( 0.617 -3.895 0.000) 3.943 2.512 ( 0.617 3.895 0.000) 3.943 2.594 ( 0.156 -3.104 0.000) 3.108 2.594 ( 0.156 3.104 0.000) 3.108 2.630 ( 0.636 -1.332 0.000) 1.476 2.630 ( 0.636 1.332 0.000) 1.476 2.847 ( 0.796 -4.671 0.000) 4.738 2.847 ( 0.796 4.671 0.000) 4.738 2.918 ( -0.930 -4.753 0.000) 4.843 2.918 ( -0.930 4.753 0.000) 4.843 3.024 ( 0.891 -9.832 0.000) 9.872 3.024 ( 0.891 9.832 0.000) 9.872 3.071 ( -6.169 -0.926 0.000) 6.238 3.071 ( -6.169 0.926 0.000) 6.238 3.175 ( -5.734 -1.421 0.000) 5.908 3.175 ( -5.734 1.421 0.000) 5.908 4.019 ( -2.442 -1.501 0.000) 2.866 4.019 ( -2.442 1.501 0.000) 2.866 4.049 ( -2.860 -0.125 0.000) 2.863 4.049 ( -2.860 0.125 0.000) 2.863 4.223 ( 3.066 -0.989 0.000) 3.222 4.223 ( 3.066 0.989 0.000) 3.222 4.420 ( -3.446 -2.070 0.000) 4.020 4.420 ( -3.447 2.070 0.000) 4.021 4.495 ( -0.586 -5.089 0.000) 5.123 4.495 ( -0.586 5.089 0.000) 5.123 4.501 ( -0.409 -1.723 0.000) 1.771 4.501 ( -0.409 1.723 0.000) 1.771 4.609 ( 2.764 -2.493 0.000) 3.722 4.609 ( 2.764 2.493 0.000) 3.722 4.689 ( 0.831 -3.517 0.000) 3.613 4.689 ( 0.831 3.517 0.000) 3.613 4.794 ( 0.569 -0.320 0.000) 0.653 4.794 ( 0.569 0.320 0.000) 0.653 4.954 ( -2.504 -1.493 0.000) 2.915 4.954 ( -2.504 1.493 0.000) 2.915 4.996 ( -0.408 -3.037 0.000) 3.064 4.996 ( -0.408 3.037 0.000) 3.064 5.001 ( -1.129 -2.938 0.000) 3.148 5.001 ( -1.130 2.938 0.000) 3.148 5.015 ( 0.670 -0.559 0.000) 0.873 5.015 ( 0.670 0.559 0.000) 0.873 5.063 ( -0.511 -0.124 0.000) 0.526 5.063 ( -0.511 0.124 0.000) 0.526 5.161 ( 4.196 -1.327 0.000) 4.400 5.161 ( 4.196 1.327 0.000) 4.400 5.169 ( 0.357 -2.490 0.000) 2.516 5.169 ( 0.357 2.490 0.000) 2.516 5.264 ( 1.453 -2.160 0.000) 2.604 5.264 ( 1.453 2.160 0.000) 2.604 5.360 ( 3.129 -0.928 0.000) 3.264 5.360 ( 3.129 0.928 0.000) 3.264 5.539 ( 1.392 -2.830 0.000) 3.154 5.539 ( 1.392 2.830 0.000) 3.154 5.590 ( -0.581 -5.118 0.000) 5.151 5.590 ( -0.581 5.118 0.000) 5.151 ======================= Grid point 34 (21/63) ======================= q-point: ( 0.40 -0.50 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 2.11e-04 2.11e-04 2.11e-04 2.11e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 6.10e-05 6.10e-05 6.10e-05 6.10e-05 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 54 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.843 ( 5.518 -1.578 0.000) 5.739 1.843 ( 5.518 1.578 0.000) 5.739 1.909 ( -2.572 -2.722 0.000) 3.745 1.909 ( -2.572 2.722 0.000) 3.745 1.999 ( 0.398 -1.856 0.000) 1.898 1.999 ( 0.398 1.856 0.000) 1.898 2.009 ( -0.812 -1.637 0.000) 1.827 2.009 ( -0.812 1.637 0.000) 1.827 2.219 ( 0.643 -4.026 0.000) 4.077 2.219 ( 0.643 4.026 0.000) 4.077 2.227 ( 0.904 -2.924 0.000) 3.061 2.227 ( 0.904 2.924 0.000) 3.061 2.404 ( 13.816 -3.060 0.000) 14.151 2.404 ( 13.816 3.060 0.000) 14.151 2.517 ( -0.471 -1.582 0.000) 1.650 2.517 ( -0.471 1.582 0.000) 1.650 2.532 ( 2.107 -3.824 0.000) 4.366 2.532 ( 2.107 3.824 0.000) 4.366 2.590 ( -1.132 -4.840 0.000) 4.971 2.590 ( -1.132 4.840 0.000) 4.971 2.651 ( 2.623 -2.504 0.000) 3.627 2.651 ( 2.623 2.504 0.000) 3.627 2.839 ( -12.447 -2.706 0.000) 12.737 2.839 ( -12.447 2.706 0.000) 12.737 2.878 ( -2.647 -0.596 0.000) 2.714 2.878 ( -2.647 0.596 0.000) 2.714 2.896 ( -1.353 -2.492 0.000) 2.835 2.896 ( -1.353 2.492 0.000) 2.835 3.048 ( 1.786 -6.526 0.000) 6.766 3.048 ( 1.786 6.526 0.000) 6.766 3.092 ( -3.169 -1.364 0.000) 3.450 3.092 ( -3.169 1.364 0.000) 3.450 3.987 ( -0.510 -1.180 0.000) 1.286 3.987 ( -0.510 1.180 0.000) 1.286 4.002 ( -1.922 -0.533 0.000) 1.995 4.002 ( -1.922 0.534 0.000) 1.995 4.284 ( 3.453 -1.895 0.000) 3.939 4.284 ( 3.453 1.895 0.000) 3.939 4.350 ( -3.816 -2.570 0.000) 4.601 4.350 ( -3.816 2.570 0.000) 4.601 4.487 ( -0.174 -4.826 0.000) 4.829 4.487 ( -0.174 4.826 0.000) 4.829 4.491 ( -0.514 -3.938 0.000) 3.971 4.491 ( -0.514 3.938 0.000) 3.971 4.676 ( 3.247 -3.720 0.000) 4.937 4.676 ( 3.247 3.720 0.000) 4.937 4.701 ( 0.151 -4.108 0.000) 4.111 4.701 ( 0.151 4.108 0.000) 4.111 4.814 ( 2.274 -1.553 0.000) 2.754 4.814 ( 2.274 1.553 0.000) 2.754 4.884 ( -4.605 -1.916 0.000) 4.988 4.884 ( -4.605 1.916 0.000) 4.988 4.989 ( -0.262 -3.075 0.000) 3.086 4.989 ( -0.269 -3.054 0.000) 3.066 4.989 ( -0.271 3.050 0.000) 3.062 4.989 ( -0.261 3.079 0.000) 3.090 5.032 ( 1.066 -0.262 0.000) 1.098 5.032 ( 1.066 0.262 0.000) 1.098 5.051 ( -0.897 -0.907 0.000) 1.276 5.051 ( -0.897 0.907 0.000) 1.276 5.180 ( 0.797 -2.068 0.000) 2.216 5.180 ( 0.797 2.068 0.000) 2.216 5.193 ( -0.301 -1.652 0.000) 1.679 5.193 ( -0.301 1.652 0.000) 1.679 5.335 ( 4.877 -0.672 0.000) 4.923 5.335 ( 4.877 0.672 0.000) 4.923 5.389 ( -0.575 -0.735 0.000) 0.933 5.389 ( -0.575 0.735 0.000) 0.933 5.566 ( 1.122 -3.924 0.000) 4.081 5.566 ( 1.122 3.924 0.000) 4.081 5.579 ( -0.571 -4.749 0.000) 4.783 5.579 ( -0.571 4.749 0.000) 4.783 ======================= Grid point 65 (22/63) ======================= q-point: ( 0.00 0.00 0.25) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 2.11e-04 2.11e-04 2.11e-04 2.11e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 6.10e-05 6.10e-05 6.10e-05 6.10e-05 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 42 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.354 ( 0.000 0.000 17.904) 17.904 0.440 ( 0.000 0.000 22.883) 22.883 0.597 ( 0.000 0.000 28.697) 28.697 0.879 ( 0.000 0.000 -4.100) 4.100 1.086 ( 0.000 0.000 9.002) 9.002 1.172 ( 0.000 0.000 -13.974) 13.974 1.352 ( 0.000 0.000 -5.938) 5.938 1.580 ( 0.000 0.000 0.548) 0.548 1.598 ( 0.000 0.000 0.609) 0.609 1.709 ( 0.000 0.000 -16.788) 16.788 1.783 ( 0.000 0.000 0.950) 0.950 1.786 ( 0.000 0.000 1.086) 1.086 1.853 ( 0.000 0.000 -1.558) 1.558 1.952 ( 0.000 0.000 -4.238) 4.238 1.981 ( 0.000 0.000 1.718) 1.718 2.003 ( 0.000 0.000 2.631) 2.631 2.069 ( 0.000 0.000 -0.649) 0.649 2.105 ( 0.000 0.000 2.243) 2.243 2.258 ( 0.000 0.000 -1.599) 1.599 2.479 ( 0.000 0.000 -0.753) 0.753 2.553 ( 0.000 0.000 1.691) 1.691 2.583 ( 0.000 0.000 1.867) 1.867 2.658 ( 0.000 0.000 -7.211) 7.211 2.661 ( 0.000 0.000 3.219) 3.219 2.763 ( 0.000 0.000 -1.192) 1.192 2.778 ( 0.000 0.000 -5.614) 5.614 2.883 ( 0.000 0.000 0.705) 0.705 2.947 ( 0.000 0.000 -1.896) 1.896 3.030 ( 0.000 0.000 -0.009) 0.009 3.042 ( 0.000 0.000 2.122) 2.122 3.272 ( 0.000 0.000 8.993) 8.993 3.500 ( 0.000 0.000 10.435) 10.435 3.534 ( 0.000 0.000 -5.532) 5.532 3.794 ( 0.000 0.000 9.082) 9.082 3.921 ( 0.000 0.000 -7.292) 7.292 3.922 ( 0.000 0.000 0.572) 0.572 3.926 ( 0.000 0.000 0.585) 0.585 3.948 ( 0.000 0.000 -0.437) 0.437 3.952 ( 0.000 0.000 -0.583) 0.583 4.199 ( 0.000 0.000 1.703) 1.703 4.208 ( 0.000 0.000 -9.209) 9.209 4.270 ( 0.000 0.000 0.907) 0.907 4.305 ( 0.000 0.000 -3.385) 3.385 4.359 ( 0.000 0.000 -3.951) 3.951 4.491 ( 0.000 0.000 3.991) 3.991 4.492 ( 0.000 0.000 0.683) 0.683 4.508 ( 0.000 0.000 -0.221) 0.221 4.527 ( 0.000 0.000 1.120) 1.120 4.540 ( 0.000 0.000 4.270) 4.270 4.560 ( 0.000 0.000 -0.382) 0.382 4.613 ( 0.000 0.000 -1.880) 1.880 4.661 ( 0.000 0.000 -1.795) 1.795 4.744 ( 0.000 0.000 -0.402) 0.402 4.758 ( 0.000 0.000 -2.353) 2.353 4.888 ( 0.000 0.000 1.736) 1.736 4.929 ( 0.000 0.000 -1.129) 1.129 5.007 ( 0.000 0.000 2.003) 2.003 5.038 ( 0.000 0.000 0.765) 0.765 5.087 ( 0.000 0.000 0.413) 0.413 5.141 ( 0.000 0.000 1.836) 1.836 5.143 ( 0.000 0.000 -1.633) 1.633 5.241 ( 0.000 0.000 -2.798) 2.798 5.316 ( 0.000 0.000 4.722) 4.722 5.398 ( 0.000 0.000 0.383) 0.383 5.428 ( 0.000 0.000 0.295) 0.295 5.431 ( 0.000 0.000 2.018) 2.018 5.453 ( 0.000 0.000 -0.821) 0.821 5.572 ( 0.000 0.000 -3.561) 3.561 5.621 ( 0.000 0.000 2.654) 2.654 5.717 ( 0.000 0.000 -1.385) 1.385 6.064 ( 0.000 0.000 1.153) 1.153 6.136 ( 0.000 0.000 -1.833) 1.833 ======================= Grid point 66 (23/63) ======================= q-point: ( 0.20 0.00 0.25) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 2.11e-04 2.11e-04 2.11e-04 2.11e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 6.10e-05 6.10e-05 6.10e-05 6.10e-05 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 70 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.491 ( 10.030 0.000 14.966) 18.016 0.585 ( 13.662 0.000 16.345) 21.303 0.907 ( 22.916 0.000 15.705) 27.781 1.043 ( 10.552 0.000 -2.308) 10.801 1.154 ( 9.997 0.000 -0.594) 10.014 1.206 ( 3.158 0.000 -12.762) 13.147 1.253 ( -7.815 0.000 -4.979) 9.266 1.443 ( -10.399 0.000 2.960) 10.812 1.580 ( -4.265 0.000 -3.296) 5.390 1.661 ( -2.886 0.000 -8.223) 8.715 1.768 ( -0.940 0.000 5.619) 5.697 1.810 ( 2.372 0.000 2.108) 3.174 1.881 ( 1.816 0.000 -0.220) 1.829 1.977 ( -0.368 0.000 -0.645) 0.743 2.003 ( 0.199 0.000 1.671) 1.682 2.014 ( 6.228 0.000 -5.545) 8.339 2.063 ( -0.662 0.000 -0.776) 1.020 2.159 ( 4.413 0.000 -1.822) 4.774 2.226 ( -3.158 0.000 5.328) 6.193 2.518 ( -0.450 0.000 -5.892) 5.909 2.545 ( 3.562 0.000 -2.157) 4.164 2.612 ( 2.094 0.000 0.210) 2.105 2.683 ( 2.324 0.000 2.915) 3.729 2.695 ( 6.210 0.000 0.489) 6.230 2.782 ( 1.906 0.000 -1.352) 2.337 2.853 ( 3.557 0.000 -8.088) 8.836 2.863 ( -2.074 0.000 1.049) 2.324 2.932 ( -1.553 0.000 -1.848) 2.414 2.993 ( -3.785 0.000 0.300) 3.796 3.062 ( 1.600 0.000 0.899) 1.835 3.274 ( -2.476 0.000 5.427) 5.965 3.337 ( -10.245 0.000 1.592) 10.368 3.596 ( -5.048 0.000 3.262) 6.010 3.618 ( -8.767 0.000 4.909) 10.047 3.694 ( -7.041 0.000 6.504) 9.585 3.924 ( 0.131 0.000 0.589) 0.604 3.926 ( 0.031 0.000 0.597) 0.598 3.950 ( 0.213 0.000 -0.433) 0.483 3.954 ( 0.150 0.000 -0.576) 0.595 4.084 ( -11.900 0.000 -8.018) 14.350 4.204 ( 0.531 0.000 1.600) 1.685 4.259 ( -0.993 0.000 0.779) 1.262 4.314 ( 0.716 0.000 -3.302) 3.379 4.354 ( -0.490 0.000 -3.921) 3.951 4.495 ( 0.439 0.000 4.059) 4.083 4.526 ( 1.145 0.000 0.235) 1.169 4.535 ( -0.560 0.000 4.265) 4.302 4.556 ( 1.578 0.000 -1.343) 2.072 4.593 ( 4.853 0.000 2.286) 5.365 4.618 ( 0.503 0.000 -1.863) 1.929 4.656 ( -0.466 0.000 -1.805) 1.864 4.710 ( -0.438 0.000 -1.442) 1.507 4.748 ( 4.498 0.000 -2.017) 4.929 4.766 ( 2.689 0.000 -3.287) 4.247 4.849 ( -2.363 0.000 2.720) 3.603 4.945 ( 0.839 0.000 -2.560) 2.694 4.950 ( -2.979 0.000 3.938) 4.938 5.030 ( -0.129 0.000 0.284) 0.312 5.067 ( -1.657 0.000 0.530) 1.740 5.120 ( 0.325 0.000 -0.906) 0.963 5.198 ( -2.180 0.000 1.950) 2.926 5.238 ( 0.595 0.000 -4.211) 4.253 5.280 ( -0.808 0.000 -2.773) 2.888 5.352 ( -5.680 0.000 -1.729) 5.937 5.433 ( 2.172 0.000 2.419) 3.252 5.476 ( 4.366 0.000 0.680) 4.418 5.597 ( 7.870 0.000 0.036) 7.870 5.648 ( 7.189 0.000 0.754) 7.229 5.743 ( 7.931 0.000 -1.660) 8.103 5.767 ( 6.883 0.000 -1.082) 6.967 6.035 ( -2.890 0.000 1.445) 3.231 6.154 ( -0.190 0.000 -5.044) 5.048 ======================= Grid point 67 (24/63) ======================= q-point: ( 0.40 0.00 0.25) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 2.11e-04 2.11e-04 2.11e-04 2.11e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 6.10e-05 6.10e-05 6.10e-05 6.10e-05 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 70 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.702 ( 13.125 0.000 4.419) 13.849 0.870 ( 16.396 0.000 9.069) 18.737 0.957 ( -13.864 0.000 -2.005) 14.008 1.115 ( 6.521 0.000 -0.296) 6.527 1.151 ( -12.900 0.000 2.210) 13.088 1.227 ( -3.656 0.000 -9.033) 9.745 1.355 ( 4.533 0.000 -6.764) 8.142 1.473 ( -6.848 0.000 -6.394) 9.369 1.495 ( 20.231 0.000 3.977) 20.619 1.709 ( -0.565 0.000 -2.689) 2.748 1.747 ( 5.001 0.000 9.873) 11.067 1.854 ( 2.322 0.000 2.920) 3.731 1.888 ( -1.082 0.000 2.284) 2.527 1.930 ( -8.280 0.000 2.297) 8.593 2.019 ( 1.435 0.000 -0.499) 1.519 2.045 ( -1.272 0.000 -0.985) 1.609 2.091 ( 4.134 0.000 1.535) 4.410 2.158 ( -1.395 0.000 3.626) 3.885 2.319 ( 9.153 0.000 -1.222) 9.235 2.445 ( -4.812 0.000 -3.718) 6.081 2.672 ( 5.483 0.000 -0.218) 5.487 2.699 ( 6.276 0.000 -4.714) 7.850 2.738 ( 3.516 0.000 2.147) 4.119 2.774 ( 2.560 0.000 -2.347) 3.473 2.800 ( -2.426 0.000 0.467) 2.470 2.840 ( 2.059 0.000 -0.376) 2.093 2.886 ( -3.578 0.000 -8.947) 9.636 2.892 ( -2.784 0.000 -1.584) 3.203 2.945 ( 3.710 0.000 0.569) 3.753 3.085 ( 1.215 0.000 -1.400) 1.854 3.099 ( -11.200 0.000 -0.202) 11.202 3.185 ( -9.461 0.000 -1.605) 9.597 3.470 ( -1.970 0.000 8.973) 9.187 3.500 ( -4.961 0.000 11.536) 12.557 3.712 ( 5.043 0.000 -3.247) 5.997 3.857 ( -10.995 0.000 -5.327) 12.217 3.926 ( 0.093 0.000 0.621) 0.628 3.927 ( 0.013 0.000 0.624) 0.624 3.954 ( 0.181 0.000 -0.469) 0.503 3.956 ( 0.035 0.000 -0.533) 0.535 4.218 ( 0.979 0.000 1.328) 1.650 4.238 ( -1.179 0.000 0.992) 1.541 4.328 ( 0.814 0.000 -3.553) 3.645 4.343 ( -0.765 0.000 -3.802) 3.879 4.506 ( 0.772 0.000 4.183) 4.254 4.521 ( -0.841 0.000 4.252) 4.335 4.551 ( 1.577 0.000 -0.213) 1.591 4.575 ( -0.331 0.000 -1.124) 1.172 4.630 ( 0.789 0.000 -1.843) 2.005 4.636 ( 1.266 0.000 1.032) 1.633 4.645 ( -0.770 0.000 -1.826) 1.981 4.672 ( -2.334 0.000 -0.326) 2.357 4.809 ( 1.833 0.000 0.100) 1.836 4.814 ( 0.971 0.000 -0.277) 1.010 4.847 ( 2.976 0.000 1.581) 3.370 4.903 ( -2.039 0.000 1.256) 2.395 4.959 ( -0.380 0.000 0.197) 0.428 4.977 ( -2.869 0.000 0.173) 2.874 5.082 ( 1.752 0.000 0.863) 1.952 5.111 ( -1.307 0.000 0.354) 1.354 5.191 ( 1.731 0.000 0.421) 1.781 5.234 ( -1.736 0.000 -1.796) 2.498 5.265 ( -0.366 0.000 -4.332) 4.348 5.279 ( -1.883 0.000 -3.615) 4.076 5.478 ( 2.483 0.000 4.134) 4.822 5.511 ( -0.546 0.000 3.786) 3.825 5.699 ( 4.714 0.000 -2.201) 5.203 5.744 ( 0.815 0.000 -2.183) 2.330 5.856 ( 6.093 0.000 1.505) 6.276 5.919 ( 2.810 0.000 -0.598) 2.873 5.995 ( 2.343 0.000 0.855) 2.494 6.102 ( -5.239 0.000 -3.377) 6.233 ======================= Grid point 70 (25/63) ======================= q-point: ( 0.00 0.08 0.25) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 2.11e-04 2.11e-04 2.11e-04 2.11e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 6.10e-05 6.10e-05 6.10e-05 6.10e-05 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 72 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.485 ( 0.000 16.891 7.483) 18.474 0.551 ( 0.000 15.571 10.268) 18.652 0.927 ( 0.000 8.495 -3.849) 9.326 1.095 ( 0.000 26.453 17.204) 31.555 1.162 ( 0.000 -0.192 -17.111) 17.112 1.168 ( 0.000 9.612 8.672) 12.946 1.436 ( 0.000 5.549 -6.028) 8.193 1.577 ( 0.000 0.074 -0.655) 0.660 1.599 ( 0.000 1.652 0.340) 1.687 1.727 ( 0.000 1.317 -0.068) 1.319 1.795 ( 0.000 3.140 0.693) 3.216 1.839 ( 0.000 0.450 1.626) 1.687 1.876 ( 0.000 7.803 0.788) 7.842 1.964 ( 0.000 2.325 -4.046) 4.666 2.030 ( 0.000 3.425 -2.797) 4.422 2.086 ( 0.000 7.811 -1.170) 7.898 2.134 ( 0.000 5.633 -0.604) 5.665 2.170 ( 0.000 6.002 0.703) 6.043 2.361 ( 0.000 7.880 0.641) 7.906 2.485 ( 0.000 0.870 -1.398) 1.646 2.546 ( 0.000 -0.663 1.372) 1.523 2.561 ( 0.000 -4.195 -2.978) 5.144 2.624 ( 0.000 4.167 3.584) 5.496 2.744 ( 0.000 6.126 -1.829) 6.394 2.828 ( 0.000 5.169 -3.685) 6.348 2.899 ( 0.000 8.036 -0.814) 8.077 2.916 ( 0.000 3.633 0.273) 3.643 2.943 ( 0.000 -0.265 0.122) 0.292 3.031 ( 0.000 0.678 -1.954) 2.068 3.043 ( 0.000 2.154 -1.327) 2.530 3.211 ( 0.000 -5.254 8.538) 10.025 3.466 ( 0.000 -6.251 -5.027) 8.022 3.495 ( 0.000 0.428 7.915) 7.927 3.609 ( 0.000 -7.377 5.291) 9.078 3.760 ( 0.000 -1.747 9.144) 9.309 4.007 ( 0.000 7.314 0.810) 7.359 4.025 ( 0.000 7.623 0.170) 7.625 4.040 ( 0.000 7.819 -0.464) 7.833 4.091 ( 0.000 6.187 -1.045) 6.275 4.174 ( 0.000 -2.901 -7.526) 8.066 4.272 ( 0.000 6.560 1.581) 6.748 4.357 ( 0.000 7.054 1.926) 7.313 4.393 ( 0.000 5.086 -4.022) 6.485 4.463 ( 0.000 1.435 -0.435) 1.499 4.482 ( 0.000 -0.289 0.540) 0.613 4.500 ( 0.000 -1.067 -0.061) 1.069 4.503 ( 0.000 1.542 -0.702) 1.694 4.531 ( 0.000 -2.785 -0.453) 2.822 4.561 ( 0.000 4.204 3.153) 5.255 4.657 ( 0.000 3.437 -1.797) 3.878 4.688 ( 0.000 1.912 -1.339) 2.335 4.713 ( 0.000 1.844 -3.327) 3.804 4.769 ( 0.000 1.641 -2.373) 2.885 4.772 ( 0.000 3.185 -3.309) 4.592 4.895 ( 0.000 0.653 1.920) 2.028 4.944 ( 0.000 0.879 -1.419) 1.670 5.005 ( 0.000 -0.405 1.884) 1.927 5.034 ( 0.000 -0.407 0.552) 0.685 5.077 ( 0.000 -0.961 0.535) 1.100 5.133 ( 0.000 -0.967 -1.320) 1.637 5.226 ( 0.000 -2.070 0.967) 2.285 5.277 ( 0.000 5.113 -5.649) 7.619 5.307 ( 0.000 -0.201 1.842) 1.853 5.389 ( 0.000 -1.339 0.279) 1.368 5.395 ( 0.000 -3.664 1.574) 3.988 5.426 ( 0.000 -2.225 -0.235) 2.237 5.433 ( 0.000 0.711 -1.883) 2.013 5.536 ( 0.000 -3.503 -4.625) 5.802 5.570 ( 0.000 -4.349 3.487) 5.574 5.678 ( 0.000 -3.804 -1.358) 4.039 5.984 ( 0.000 -7.234 0.553) 7.255 6.028 ( 0.000 -6.142 -1.233) 6.265 ======================= Grid point 71 (26/63) ======================= q-point: ( 0.20 0.08 0.25) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 2.11e-04 2.11e-04 2.11e-04 2.11e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 6.10e-05 6.10e-05 6.10e-05 6.10e-05 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 120 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.597 ( 10.660 13.955 5.436) 18.383 0.743 ( 12.327 13.476 11.138) 21.392 1.100 ( 9.283 3.234 -11.164) 14.875 1.119 ( 2.033 6.692 -1.715) 7.201 1.201 ( 2.858 9.241 0.887) 9.714 1.261 ( 13.141 15.051 9.522) 22.133 1.395 ( -0.364 7.496 -9.038) 11.748 1.467 ( -8.395 2.988 3.172) 9.458 1.545 ( -3.914 1.743 -0.307) 4.296 1.715 ( -0.546 1.898 4.344) 4.772 1.805 ( 0.163 4.809 -0.322) 4.823 1.896 ( 4.661 -0.155 -0.218) 4.668 1.922 ( 4.524 8.597 2.150) 9.950 2.004 ( 0.574 3.233 -3.147) 4.548 2.029 ( -0.517 4.943 -1.564) 5.210 2.089 ( 2.708 7.401 -1.713) 8.065 2.128 ( -0.775 5.968 -0.590) 6.047 2.186 ( 2.673 3.054 -0.136) 4.061 2.343 ( -2.506 8.391 2.761) 9.182 2.509 ( -1.353 -0.700 -4.834) 5.068 2.543 ( 3.272 0.710 -0.706) 3.422 2.584 ( 3.274 -1.982 0.486) 3.858 2.666 ( 3.398 0.471 3.101) 4.624 2.776 ( 1.366 3.617 -3.817) 5.434 2.801 ( 0.126 4.472 -0.187) 4.478 2.876 ( -3.837 0.931 1.295) 4.155 2.933 ( -0.615 1.345 -0.960) 1.763 2.958 ( 3.461 6.768 -3.865) 8.528 3.014 ( -2.427 2.422 -1.462) 3.728 3.045 ( 1.205 0.660 -1.503) 2.037 3.238 ( 1.768 -3.063 6.049) 7.007 3.342 ( -9.170 1.363 0.988) 9.324 3.530 ( -7.078 -4.422 3.125) 8.912 3.557 ( 2.733 -4.549 0.766) 5.362 3.653 ( -9.799 -1.646 9.635) 13.840 3.992 ( -4.139 3.507 -0.858) 5.492 4.021 ( -0.823 6.637 -0.523) 6.708 4.033 ( -1.103 7.150 -0.193) 7.237 4.064 ( -3.542 4.925 -2.316) 6.493 4.072 ( -4.332 4.425 -2.748) 6.775 4.276 ( 0.399 6.506 1.569) 6.705 4.336 ( -1.608 6.398 1.376) 6.739 4.386 ( -0.205 5.065 -3.394) 6.100 4.431 ( -1.543 4.811 -2.477) 5.627 4.482 ( 0.898 -2.334 1.024) 2.702 4.529 ( 0.253 -0.045 1.497) 1.519 4.541 ( 1.852 -0.191 -1.152) 2.189 4.549 ( 0.356 0.482 2.388) 2.462 4.582 ( 3.305 0.468 1.603) 3.703 4.650 ( -0.136 2.900 -2.023) 3.538 4.692 ( 0.444 2.131 -0.726) 2.295 4.715 ( -1.021 0.454 -0.538) 1.240 4.769 ( 0.776 1.239 -2.107) 2.565 4.794 ( 2.206 1.832 -3.012) 4.159 4.867 ( -1.830 1.216 2.182) 3.097 4.947 ( -0.713 0.292 -1.832) 1.987 4.983 ( -2.340 2.433 1.879) 3.863 5.020 ( -0.178 -0.908 0.645) 1.128 5.059 ( -1.908 -0.721 1.045) 2.292 5.110 ( -0.778 -1.185 -0.767) 1.611 5.184 ( -2.169 -1.494 2.835) 3.870 5.255 ( -1.162 0.962 -3.154) 3.496 5.306 ( -0.899 2.292 -3.571) 4.338 5.336 ( -4.891 -1.351 -1.358) 5.252 5.410 ( 2.375 -2.233 2.011) 3.830 5.448 ( 3.985 -2.563 0.418) 4.756 5.563 ( 5.736 -3.294 0.475) 6.632 5.598 ( 7.577 -4.381 0.915) 8.800 5.696 ( 8.384 -4.408 -1.295) 9.560 5.725 ( 5.654 -4.118 -0.927) 7.056 5.957 ( -2.706 -7.037 0.876) 7.590 6.045 ( 0.540 -7.522 -3.520) 8.323 ======================= Grid point 72 (27/63) ======================= q-point: ( 0.40 0.08 0.25) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 2.11e-04 2.11e-04 2.11e-04 2.11e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 6.10e-05 6.10e-05 6.10e-05 6.10e-05 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 120 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.809 ( 10.934 10.685 1.568) 15.368 0.900 ( 4.888 7.544 5.595) 10.588 1.068 ( -4.535 6.352 -3.828) 8.693 1.142 ( -4.111 4.152 -1.580) 6.053 1.207 ( 0.624 6.545 1.815) 6.821 1.299 ( -6.367 5.458 -0.554) 8.405 1.445 ( 2.370 7.295 -4.577) 8.932 1.473 ( 1.854 5.004 -8.977) 10.443 1.682 ( 14.373 12.368 4.969) 19.602 1.758 ( 7.041 1.533 6.595) 9.768 1.794 ( -1.155 5.375 1.651) 5.740 1.939 ( -4.845 5.165 1.422) 7.224 1.993 ( 1.471 0.050 -1.602) 2.175 2.005 ( 3.240 10.841 1.001) 11.359 2.010 ( 0.251 8.321 0.372) 8.333 2.077 ( -4.810 5.675 0.168) 7.441 2.160 ( 5.271 5.560 1.924) 7.899 2.259 ( -2.526 7.121 1.605) 7.724 2.329 ( 6.642 1.567 0.200) 6.827 2.443 ( -4.756 0.115 -2.454) 5.353 2.639 ( 5.156 -2.248 -1.550) 5.834 2.663 ( 4.137 -0.832 -0.606) 4.263 2.724 ( 2.609 -2.167 1.328) 3.643 2.786 ( 0.737 -0.192 -3.890) 3.964 2.792 ( -2.651 0.457 0.392) 2.718 2.810 ( -2.763 0.303 -0.312) 2.797 2.918 ( 0.241 0.793 -1.806) 1.987 2.974 ( -2.869 3.985 -4.795) 6.863 3.029 ( 5.153 7.149 -1.567) 8.951 3.074 ( 2.268 1.858 -0.989) 3.094 3.164 ( -8.644 5.623 -0.599) 10.330 3.198 ( -7.545 2.843 -0.891) 8.111 3.424 ( -1.033 -3.982 7.873) 8.883 3.480 ( -6.080 -1.511 10.200) 11.970 3.642 ( 5.663 -5.593 -2.968) 8.494 3.796 ( -11.296 -4.521 -4.683) 13.037 4.013 ( 0.015 7.271 0.619) 7.297 4.017 ( -0.483 7.549 0.931) 7.621 4.049 ( 0.303 7.560 -0.491) 7.582 4.055 ( -0.327 7.720 -0.217) 7.730 4.288 ( 0.908 6.312 1.448) 6.539 4.309 ( -1.326 6.203 1.297) 6.475 4.392 ( 0.738 5.051 -2.917) 5.879 4.409 ( -1.048 5.058 -2.754) 5.854 4.506 ( 1.547 -1.719 0.953) 2.501 4.529 ( -0.532 0.606 1.936) 2.097 4.542 ( -0.028 -0.674 1.617) 1.752 4.555 ( -0.730 -0.915 -0.102) 1.175 4.619 ( 1.775 0.464 -0.147) 1.840 4.650 ( -0.978 1.375 -1.755) 2.434 4.691 ( -0.062 2.871 -0.813) 2.985 4.698 ( -0.600 2.176 -0.621) 2.341 4.818 ( 3.505 0.046 -0.719) 3.579 4.827 ( 1.315 1.237 -0.732) 1.948 4.851 ( 0.106 0.556 1.698) 1.790 4.898 ( -3.365 -0.089 0.441) 3.395 4.969 ( -0.754 1.160 1.126) 1.784 4.980 ( -1.808 0.676 1.103) 2.223 5.068 ( 1.549 -1.407 0.942) 2.295 5.092 ( -1.178 -1.789 0.391) 2.177 5.179 ( 1.472 -1.097 0.553) 1.918 5.223 ( -2.706 -1.350 -1.241) 3.269 5.282 ( -0.508 1.386 -3.281) 3.598 5.290 ( -0.907 1.442 -3.701) 4.074 5.456 ( 2.324 -2.068 3.494) 4.678 5.484 ( -0.266 -2.522 3.254) 4.126 5.652 ( 4.597 -4.322 -1.688) 6.532 5.695 ( 0.960 -4.473 -1.792) 4.913 5.802 ( 5.385 -4.932 1.425) 7.440 5.865 ( 2.131 -4.807 -0.526) 5.284 5.917 ( 2.606 -7.019 0.610) 7.512 6.015 ( -4.016 -7.208 -3.110) 8.818 ======================= Grid point 75 (28/63) ======================= q-point: ( 0.00 0.17 0.25) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 2.11e-04 2.11e-04 2.11e-04 2.11e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 6.10e-05 6.10e-05 6.10e-05 6.10e-05 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 72 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.883 ( 0.000 16.086 3.911) 16.555 0.930 ( 0.000 23.755 -4.090) 24.104 1.084 ( 0.000 8.135 -1.948) 8.365 1.213 ( 0.000 6.025 -14.348) 15.562 1.404 ( 0.000 15.124 2.310) 15.299 1.542 ( 0.000 6.352 -2.656) 6.885 1.624 ( 0.000 9.866 0.978) 9.915 1.632 ( 0.000 5.104 0.017) 5.104 1.715 ( 0.000 20.070 9.974) 22.412 1.803 ( 0.000 6.010 6.038) 8.519 1.877 ( 0.000 4.118 5.842) 7.147 1.892 ( 0.000 4.092 3.653) 5.485 2.006 ( 0.000 4.660 1.948) 5.051 2.051 ( 0.000 6.432 -2.624) 6.946 2.148 ( 0.000 5.572 -5.473) 7.810 2.191 ( 0.000 3.898 -5.656) 6.870 2.305 ( 0.000 9.210 1.424) 9.320 2.379 ( 0.000 13.087 -1.990) 13.237 2.499 ( 0.000 -1.220 0.973) 1.561 2.511 ( 0.000 7.830 1.905) 8.058 2.517 ( 0.000 1.544 0.673) 1.684 2.532 ( 0.000 -0.565 0.541) 0.782 2.762 ( 0.000 8.343 0.796) 8.381 2.818 ( 0.000 -0.323 -4.954) 4.965 2.932 ( 0.000 2.313 0.096) 2.315 2.955 ( 0.000 2.305 0.295) 2.324 2.999 ( 0.000 3.976 -0.611) 4.023 3.017 ( 0.000 2.832 2.760) 3.954 3.072 ( 0.000 2.768 -6.017) 6.624 3.140 ( 0.000 2.730 5.180) 5.856 3.194 ( 0.000 12.126 -6.140) 13.592 3.303 ( 0.000 -9.095 -2.479) 9.427 3.519 ( 0.000 -2.729 4.934) 5.638 3.538 ( 0.000 3.630 4.590) 5.851 3.773 ( 0.000 3.497 6.754) 7.606 4.058 ( 0.000 -5.515 -5.174) 7.563 4.168 ( 0.000 6.982 0.434) 6.995 4.201 ( 0.000 6.088 0.292) 6.095 4.206 ( 0.000 6.844 -0.908) 6.904 4.218 ( 0.000 5.837 -0.709) 5.880 4.406 ( 0.000 -0.291 0.707) 0.764 4.416 ( 0.000 -3.036 1.038) 3.209 4.440 ( 0.000 -1.763 -0.578) 1.856 4.442 ( 0.000 6.606 1.686) 6.818 4.456 ( 0.000 -2.653 -0.364) 2.678 4.540 ( 0.000 5.110 -2.104) 5.527 4.564 ( 0.000 6.286 0.053) 6.287 4.578 ( 0.000 2.871 -0.931) 3.019 4.671 ( 0.000 6.869 -0.067) 6.869 4.700 ( 0.000 1.392 -1.289) 1.897 4.724 ( 0.000 1.330 -1.717) 2.172 4.734 ( 0.000 1.090 -1.136) 1.574 4.808 ( 0.000 1.879 0.519) 1.949 4.843 ( 0.000 4.879 -1.431) 5.084 4.908 ( 0.000 0.373 1.902) 1.938 4.961 ( 0.000 0.660 -0.383) 0.763 4.996 ( 0.000 -0.150 0.354) 0.384 5.021 ( 0.000 -1.082 -0.257) 1.112 5.055 ( 0.000 -1.089 1.033) 1.501 5.086 ( 0.000 -4.946 0.991) 5.044 5.171 ( 0.000 -1.194 3.904) 4.082 5.294 ( 0.000 -1.093 -1.345) 1.733 5.298 ( 0.000 -4.258 2.464) 4.920 5.325 ( 0.000 0.468 -1.638) 1.703 5.344 ( 0.000 -2.970 -0.092) 2.971 5.382 ( 0.000 -5.976 -2.441) 6.455 5.386 ( 0.000 -0.632 1.314) 1.458 5.461 ( 0.000 -3.088 -1.200) 3.313 5.479 ( 0.000 -4.054 3.119) 5.115 5.574 ( 0.000 -5.786 -1.306) 5.932 5.811 ( 0.000 -8.836 0.889) 8.880 5.951 ( 0.000 -2.172 -5.979) 6.361 ======================= Grid point 76 (29/63) ======================= q-point: ( 0.20 0.17 0.25) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 2.11e-04 2.11e-04 2.11e-04 2.11e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 6.10e-05 6.10e-05 6.10e-05 6.10e-05 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 120 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.985 ( 6.045 21.672 -1.811) 22.572 1.057 ( 12.656 16.311 4.905) 21.220 1.187 ( 2.116 8.197 -10.351) 13.372 1.284 ( 11.893 6.175 -3.080) 13.750 1.374 ( -3.132 12.581 0.628) 12.980 1.516 ( -1.810 6.796 -4.575) 8.390 1.542 ( -3.674 8.495 3.058) 9.748 1.630 ( -1.756 7.643 -2.704) 8.295 1.757 ( 3.797 14.542 8.846) 17.440 1.803 ( 2.087 11.077 6.598) 13.061 1.902 ( 1.546 4.686 4.141) 6.442 1.926 ( 3.230 3.261 2.246) 5.110 2.027 ( 1.524 3.762 0.844) 4.146 2.100 ( 3.631 4.774 -2.854) 6.643 2.165 ( 2.114 5.509 -3.357) 6.789 2.215 ( 3.475 4.868 -4.013) 7.203 2.305 ( 0.024 9.133 1.067) 9.195 2.361 ( -1.418 12.594 -1.927) 12.820 2.484 ( -2.254 5.408 1.193) 5.979 2.498 ( -0.364 -0.044 0.092) 0.378 2.559 ( 2.578 -0.011 0.134) 2.581 2.566 ( 4.265 1.608 0.450) 4.581 2.732 ( -1.850 4.727 1.458) 5.282 2.835 ( 0.595 1.935 -2.162) 2.962 2.876 ( -3.737 2.625 0.016) 4.567 2.932 ( -3.319 5.775 1.111) 6.753 2.962 ( -3.021 1.639 0.494) 3.472 3.052 ( -0.425 2.155 -5.504) 5.926 3.078 ( 3.372 4.598 1.069) 5.802 3.184 ( 2.408 5.575 0.665) 6.110 3.207 ( 3.142 6.462 -2.731) 7.687 3.332 ( 2.244 -4.359 -2.219) 5.382 3.457 ( -6.376 -2.577 4.509) 8.223 3.505 ( -2.751 1.979 2.523) 4.225 3.674 ( -9.977 3.889 6.306) 12.427 3.935 ( -12.259 -5.580 -4.603) 14.234 4.170 ( 0.173 6.957 0.428) 6.972 4.190 ( -0.660 7.053 0.382) 7.094 4.205 ( -0.058 7.196 -0.732) 7.234 4.213 ( -0.353 6.392 -0.552) 6.425 4.400 ( -0.025 -2.475 0.509) 2.527 4.422 ( 0.295 2.960 1.327) 3.258 4.436 ( -0.243 -2.472 -0.695) 2.579 4.451 ( -0.113 -0.168 0.673) 0.702 4.457 ( 1.034 1.889 1.229) 2.479 4.536 ( -0.318 3.939 -0.825) 4.037 4.565 ( -0.603 2.870 -0.932) 3.078 4.582 ( 0.057 2.809 -1.049) 2.999 4.668 ( 0.245 6.598 -0.017) 6.602 4.703 ( 1.053 2.024 -0.716) 2.392 4.723 ( 0.059 1.621 -1.771) 2.402 4.736 ( -0.289 1.754 -0.784) 1.943 4.806 ( -0.025 1.176 -0.062) 1.178 4.839 ( -0.401 2.982 -0.975) 3.163 4.881 ( -1.760 0.841 1.823) 2.670 4.962 ( -0.516 1.288 -1.729) 2.217 4.998 ( 0.162 -1.276 1.098) 1.691 5.017 ( -0.436 0.507 0.587) 0.890 5.042 ( -0.711 -1.889 0.887) 2.205 5.066 ( -1.800 -1.708 1.061) 2.698 5.157 ( -0.680 -0.428 2.157) 2.302 5.242 ( -3.973 -2.401 -1.680) 4.936 5.320 ( 0.344 -0.894 1.567) 1.837 5.337 ( 1.320 -0.208 -0.404) 1.396 5.356 ( 1.806 -0.721 -0.733) 2.078 5.385 ( 2.195 -3.225 0.379) 3.919 5.472 ( 3.098 -5.077 1.508) 6.135 5.505 ( 6.431 -4.362 0.591) 7.793 5.588 ( 8.309 -5.474 -0.736) 9.978 5.612 ( 4.682 -6.339 -0.781) 7.919 5.790 ( -2.143 -8.386 1.112) 8.727 5.932 ( -1.972 -3.483 -5.470) 6.778 ======================= Grid point 77 (30/63) ======================= q-point: ( 0.40 0.17 0.25) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 2.11e-04 2.11e-04 2.11e-04 2.11e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 6.10e-05 6.10e-05 6.10e-05 6.10e-05 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 120 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.115 ( 6.595 18.222 -1.317) 19.424 1.151 ( 0.501 15.315 0.671) 15.338 1.237 ( 1.048 11.416 -0.290) 11.468 1.320 ( -5.380 11.527 0.514) 12.731 1.366 ( 3.301 9.486 0.344) 10.050 1.452 ( -4.364 9.418 0.361) 10.386 1.599 ( 3.651 8.886 -2.375) 9.896 1.633 ( 0.875 8.786 -7.082) 11.318 1.797 ( 4.536 3.535 7.387) 9.362 1.870 ( -1.508 4.806 4.113) 6.502 1.964 ( 4.748 6.700 -0.853) 8.256 2.023 ( -0.264 3.254 -1.425) 3.562 2.031 ( 7.811 8.707 3.706) 12.270 2.149 ( -0.534 5.590 -1.980) 5.954 2.225 ( 4.326 5.901 -0.887) 7.370 2.276 ( 0.382 7.811 -3.132) 8.424 2.316 ( 2.345 7.699 0.756) 8.084 2.356 ( 0.886 5.105 -1.662) 5.441 2.435 ( -1.629 7.242 1.276) 7.532 2.473 ( -3.108 3.378 -1.013) 4.701 2.624 ( 4.782 0.836 0.141) 4.856 2.663 ( 5.463 0.810 -0.831) 5.584 2.707 ( -0.817 1.692 3.022) 3.559 2.796 ( -5.607 0.602 -0.326) 5.649 2.838 ( 0.106 5.189 0.168) 5.193 2.873 ( -3.289 5.991 2.488) 7.273 2.914 ( 0.372 0.739 0.256) 0.866 2.992 ( -5.702 0.736 -3.796) 6.890 3.165 ( 5.575 4.902 1.064) 7.500 3.222 ( 2.737 9.578 -2.599) 10.295 3.277 ( -1.515 5.788 0.344) 5.993 3.316 ( -6.183 4.872 0.022) 7.872 3.341 ( 2.059 -1.255 3.695) 4.412 3.475 ( -9.862 1.925 4.648) 11.072 3.521 ( 5.675 -5.452 -2.735) 8.332 3.691 ( -12.328 -5.600 -4.140) 14.159 4.174 ( 0.323 7.616 0.726) 7.657 4.181 ( -0.409 7.838 0.769) 7.886 4.206 ( 0.155 7.032 -0.165) 7.035 4.209 ( -0.168 6.888 -0.001) 6.890 4.409 ( 0.697 -0.962 0.164) 1.200 4.420 ( -0.537 1.584 0.422) 1.725 4.437 ( 0.605 -0.980 0.473) 1.246 4.448 ( -0.364 -0.584 0.770) 1.033 4.483 ( 1.841 1.407 1.301) 2.657 4.520 ( -1.786 0.112 0.788) 1.955 4.556 ( 0.123 4.036 -1.403) 4.275 4.568 ( -1.093 2.689 -1.243) 3.157 4.685 ( 1.463 5.722 -0.283) 5.913 4.713 ( -1.343 4.599 -0.383) 4.806 4.725 ( 0.754 0.293 -0.539) 0.972 4.735 ( 0.159 1.420 -2.176) 2.603 4.811 ( 0.963 -0.242 0.436) 1.084 4.833 ( -0.741 -1.568 1.102) 2.055 4.876 ( 1.586 3.458 -1.193) 3.987 4.925 ( -3.019 2.229 -1.762) 4.145 5.006 ( -0.322 1.815 1.655) 2.477 5.009 ( 0.108 1.322 1.609) 2.085 5.033 ( 0.048 -1.207 1.179) 1.688 5.043 ( -0.577 -2.695 0.540) 2.808 5.155 ( 0.652 -0.845 0.614) 1.232 5.185 ( -2.438 -1.949 -0.664) 3.192 5.317 ( 0.066 1.835 -0.573) 1.924 5.328 ( -0.928 1.802 -1.142) 2.326 5.404 ( 2.048 -2.690 1.525) 3.709 5.421 ( 0.561 -3.249 1.575) 3.654 5.543 ( 4.301 -5.828 -0.697) 7.276 5.585 ( 0.736 -5.791 -1.315) 5.984 5.673 ( 4.271 -7.300 1.711) 8.629 5.739 ( -2.646 -8.493 2.177) 9.158 5.769 ( 7.506 -4.925 -2.095) 9.219 5.878 ( -4.184 -5.217 -3.964) 7.774 ======================= Grid point 80 (31/63) ======================= q-point: ( 0.00 0.25 0.25) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 2.11e-04 2.11e-04 2.11e-04 2.11e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 6.10e-05 6.10e-05 6.10e-05 6.10e-05 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 72 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.180 ( 0.000 13.001 1.041) 13.043 1.236 ( 0.000 8.105 -0.721) 8.137 1.398 ( 0.000 11.471 -5.481) 12.713 1.412 ( 0.000 21.573 -4.672) 22.073 1.709 ( 0.000 9.380 2.941) 9.830 1.727 ( 0.000 15.751 -0.137) 15.752 1.762 ( 0.000 7.549 -0.240) 7.553 1.777 ( 0.000 8.900 -0.706) 8.928 1.935 ( 0.000 4.114 6.831) 7.974 1.965 ( 0.000 7.101 4.552) 8.435 1.981 ( 0.000 4.404 4.370) 6.204 2.035 ( 0.000 7.920 2.543) 8.318 2.108 ( 0.000 5.919 0.538) 5.944 2.201 ( 0.000 6.780 -4.868) 8.347 2.223 ( 0.000 2.505 -3.117) 3.999 2.302 ( 0.000 5.838 -5.849) 8.264 2.442 ( 0.000 3.477 0.661) 3.540 2.501 ( 0.000 0.266 -2.476) 2.490 2.509 ( 0.000 2.460 2.213) 3.309 2.525 ( 0.000 -1.133 1.557) 1.926 2.573 ( 0.000 3.899 5.318) 6.594 2.685 ( 0.000 -3.677 0.942) 3.796 2.722 ( 0.000 2.641 -1.720) 3.152 2.839 ( 0.000 -3.650 -6.945) 7.846 2.946 ( 0.000 1.543 0.792) 1.735 3.041 ( 0.000 0.611 4.145) 4.190 3.053 ( 0.000 -0.433 -2.102) 2.146 3.120 ( 0.000 6.696 0.069) 6.696 3.185 ( 0.000 11.074 -3.969) 11.764 3.196 ( 0.000 4.174 3.224) 5.274 3.308 ( 0.000 11.744 -0.819) 11.772 3.399 ( 0.000 5.759 -8.723) 10.453 3.479 ( 0.000 -1.431 10.124) 10.224 3.645 ( 0.000 7.271 1.836) 7.499 3.890 ( 0.000 7.046 -0.112) 7.047 3.921 ( 0.000 -6.849 -0.954) 6.915 4.240 ( 0.000 0.201 0.358) 0.411 4.260 ( 0.000 -0.467 -0.649) 0.799 4.261 ( 0.000 -1.178 0.331) 1.224 4.284 ( 0.000 -0.448 -0.452) 0.637 4.407 ( 0.000 -0.319 -0.020) 0.319 4.407 ( 0.000 0.841 -0.150) 0.854 4.417 ( 0.000 2.940 -0.006) 2.940 4.419 ( 0.000 2.564 -0.125) 2.567 4.564 ( 0.000 -0.084 0.684) 0.689 4.591 ( 0.000 3.845 1.023) 3.978 4.638 ( 0.000 2.840 -2.305) 3.657 4.677 ( 0.000 3.780 -1.934) 4.246 4.699 ( 0.000 -3.434 0.385) 3.456 4.715 ( 0.000 0.209 -0.880) 0.904 4.791 ( 0.000 4.947 -0.447) 4.967 4.821 ( 0.000 6.796 -1.795) 7.029 4.882 ( 0.000 4.391 1.752) 4.727 4.889 ( 0.000 -0.978 3.365) 3.504 4.928 ( 0.000 -3.717 1.129) 3.885 4.941 ( 0.000 1.382 1.067) 1.746 4.968 ( 0.000 0.878 -0.231) 0.908 5.009 ( 0.000 0.915 -1.070) 1.408 5.029 ( 0.000 -0.368 0.705) 0.795 5.035 ( 0.000 -0.587 -0.012) 0.587 5.182 ( 0.000 0.817 0.519) 0.968 5.231 ( 0.000 -2.028 1.558) 2.557 5.254 ( 0.000 -4.251 -2.056) 4.722 5.276 ( 0.000 -2.072 -0.631) 2.166 5.295 ( 0.000 -1.183 0.411) 1.252 5.309 ( 0.000 -1.363 -0.385) 1.416 5.409 ( 0.000 -3.045 0.505) 3.087 5.410 ( 0.000 -1.899 0.024) 1.900 5.433 ( 0.000 3.889 1.143) 4.053 5.468 ( 0.000 -4.101 -0.261) 4.109 5.663 ( 0.000 -5.115 3.559) 6.231 5.906 ( 0.000 -2.778 -6.176) 6.772 ======================= Grid point 81 (32/63) ======================= q-point: ( 0.20 0.25 0.25) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 2.11e-04 2.11e-04 2.11e-04 2.11e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 6.10e-05 6.10e-05 6.10e-05 6.10e-05 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 120 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.338 ( 13.004 13.155 1.251) 18.540 1.391 ( 10.603 10.142 -1.023) 14.709 1.426 ( 5.872 10.173 -2.140) 11.940 1.450 ( 3.630 19.499 -4.814) 20.410 1.634 ( -6.432 12.545 0.911) 14.127 1.677 ( -2.798 8.799 -0.579) 9.251 1.753 ( 0.846 10.768 3.483) 11.349 1.813 ( 0.673 10.831 -1.315) 10.932 1.927 ( -1.910 7.816 4.655) 9.295 1.963 ( 0.928 3.829 4.924) 6.306 2.011 ( 2.455 4.987 2.275) 6.006 2.072 ( 4.165 6.182 1.434) 7.591 2.121 ( 0.771 6.236 -0.022) 6.283 2.206 ( 0.428 5.248 -5.425) 7.560 2.238 ( 2.195 2.584 -1.439) 3.683 2.324 ( 1.926 4.353 -4.357) 6.453 2.414 ( -2.888 -1.661 -0.322) 3.347 2.466 ( -1.929 2.422 -1.385) 3.391 2.518 ( 0.231 1.880 1.435) 2.376 2.545 ( 2.607 -1.283 1.836) 3.437 2.579 ( 0.593 4.298 1.580) 4.618 2.673 ( -2.833 3.199 -3.088) 5.271 2.746 ( 4.486 -2.351 2.451) 5.627 2.884 ( 2.870 0.326 -2.510) 3.827 2.908 ( -3.714 0.934 0.255) 3.838 3.014 ( -3.326 0.735 1.486) 3.716 3.025 ( -1.622 1.253 -0.796) 2.199 3.122 ( -0.838 4.303 1.332) 4.582 3.206 ( 2.697 8.838 1.500) 9.361 3.252 ( 4.431 5.188 -1.715) 7.035 3.323 ( 2.114 9.093 -0.356) 9.342 3.398 ( 0.406 5.821 -7.731) 9.686 3.436 ( -3.944 0.609 8.233) 9.149 3.606 ( -4.311 8.030 0.582) 9.133 3.774 ( -11.080 0.277 0.585) 11.099 3.827 ( -9.970 0.631 -1.047) 10.045 4.251 ( 1.186 0.740 0.263) 1.423 4.271 ( 1.624 -0.272 -0.061) 1.648 4.279 ( 0.870 -0.145 -0.279) 0.925 4.290 ( 1.488 -0.712 -0.699) 1.792 4.373 ( -2.280 0.955 -0.177) 2.478 4.390 ( -1.723 0.638 -0.525) 1.911 4.407 ( -1.160 0.465 0.709) 1.437 4.421 ( -0.412 1.044 0.385) 1.187 4.555 ( -0.969 0.012 0.609) 1.144 4.568 ( -1.826 1.807 1.146) 2.813 4.629 ( -0.634 2.754 -2.070) 3.503 4.669 ( -1.233 3.725 -2.221) 4.509 4.712 ( 0.563 0.632 0.297) 0.897 4.731 ( 2.683 -1.697 -0.022) 3.175 4.794 ( 0.232 4.926 -0.448) 4.951 4.822 ( 0.169 6.715 -1.488) 6.880 4.843 ( -3.194 0.084 3.501) 4.740 4.868 ( -1.066 4.092 1.025) 4.351 4.932 ( 0.018 0.242 0.746) 0.784 4.954 ( 1.483 -1.184 0.488) 1.960 4.973 ( 0.477 -0.073 0.080) 0.489 5.000 ( -0.794 1.721 -1.556) 2.452 5.038 ( 0.475 0.383 0.428) 0.745 5.061 ( 1.125 -0.125 -0.421) 1.207 5.166 ( -1.136 0.622 0.427) 1.364 5.195 ( -2.666 -1.703 -0.805) 3.264 5.264 ( 3.497 -2.922 1.597) 4.829 5.307 ( 2.908 -2.518 -0.866) 3.942 5.343 ( 2.421 -0.126 1.217) 2.713 5.382 ( 1.952 -3.595 0.675) 4.146 5.404 ( 0.324 2.154 0.629) 2.267 5.428 ( 3.414 -2.829 0.677) 4.485 5.488 ( 2.295 -4.354 -0.537) 4.951 5.511 ( 7.101 -2.624 -0.610) 7.595 5.657 ( -0.330 -4.177 2.924) 5.109 5.876 ( -3.030 -2.735 -5.689) 7.002 ======================= Grid point 82 (33/63) ======================= q-point: ( 0.40 0.25 0.25) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 2.11e-04 2.11e-04 2.11e-04 2.11e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 6.10e-05 6.10e-05 6.10e-05 6.10e-05 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 120 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.462 ( 2.574 14.736 -0.568) 14.970 1.485 ( 4.249 16.164 -0.713) 16.729 1.516 ( -3.094 15.364 2.349) 15.847 1.547 ( -0.577 10.445 0.560) 10.476 1.586 ( 5.959 11.604 -0.926) 13.077 1.652 ( -1.176 9.477 -0.523) 9.564 1.795 ( 2.364 9.755 1.296) 10.121 1.829 ( 0.208 10.372 -2.621) 10.700 1.904 ( 2.372 6.896 5.891) 9.375 1.966 ( -1.654 5.096 4.368) 6.912 2.058 ( 2.693 5.246 -0.112) 5.898 2.102 ( -1.771 4.840 -0.757) 5.209 2.190 ( 5.160 4.300 -1.661) 6.919 2.227 ( 1.368 2.359 -4.264) 5.061 2.306 ( 4.756 2.586 -1.957) 5.757 2.354 ( 1.872 1.254 -2.639) 3.470 2.377 ( -0.631 0.580 -1.152) 1.436 2.429 ( -3.006 2.424 -2.868) 4.810 2.518 ( 0.725 1.417 0.211) 1.605 2.559 ( -2.900 2.308 -0.648) 3.763 2.637 ( 7.223 -0.155 1.349) 7.350 2.687 ( 5.858 0.732 -0.310) 5.912 2.778 ( -5.047 2.567 1.231) 5.795 2.825 ( -5.350 1.431 -0.069) 5.539 2.908 ( 0.581 0.290 3.912) 3.966 2.946 ( -1.780 1.000 -1.406) 2.479 3.013 ( 0.247 2.806 1.988) 3.448 3.061 ( -4.863 3.963 3.526) 7.196 3.261 ( 2.874 5.136 2.369) 6.345 3.308 ( -1.090 2.672 1.865) 3.436 3.379 ( 3.580 3.453 -3.698) 6.198 3.413 ( 5.553 8.846 0.786) 10.474 3.450 ( 4.818 1.895 -2.869) 5.919 3.490 ( -6.789 8.839 -2.040) 11.331 3.570 ( -9.514 3.988 0.803) 10.347 3.611 ( -11.682 2.919 -0.900) 12.075 4.279 ( 1.530 1.652 -0.039) 2.252 4.290 ( 0.429 1.368 -0.120) 1.439 4.310 ( 2.033 0.545 -0.120) 2.108 4.326 ( 1.032 1.374 -0.529) 1.799 4.342 ( -0.438 -0.752 -0.011) 0.870 4.358 ( -1.656 0.194 -0.600) 1.772 4.385 ( -0.629 -2.582 1.302) 2.960 4.402 ( -1.595 -0.979 0.739) 2.012 4.536 ( -0.578 0.125 0.887) 1.066 4.542 ( -0.989 0.566 0.834) 1.412 4.625 ( 0.355 2.467 -1.904) 3.137 4.642 ( -1.391 2.340 -2.170) 3.481 4.729 ( 1.402 1.941 1.803) 2.997 4.760 ( -1.481 1.802 1.673) 2.871 4.796 ( 1.683 2.310 0.287) 2.873 4.817 ( -0.303 2.626 0.317) 2.662 4.831 ( 0.858 5.476 -0.836) 5.606 4.849 ( -1.016 4.442 0.047) 4.557 4.934 ( 0.547 1.013 -0.508) 1.258 4.957 ( -1.526 -0.452 -1.198) 1.992 4.994 ( 1.680 0.322 0.030) 1.711 5.001 ( 0.800 0.667 -0.247) 1.071 5.040 ( -0.088 0.702 0.722) 1.011 5.054 ( -1.377 1.088 -0.004) 1.754 5.153 ( -0.190 0.350 0.273) 0.483 5.162 ( -1.136 -0.347 -0.166) 1.199 5.319 ( 1.633 -2.380 0.504) 2.930 5.334 ( -0.259 -2.176 -0.303) 2.212 5.375 ( 2.080 0.907 1.116) 2.529 5.399 ( -0.506 1.609 1.627) 2.344 5.439 ( 3.808 -3.935 -0.570) 5.506 5.481 ( -0.005 -4.067 -1.238) 4.252 5.536 ( 3.465 -5.601 2.500) 7.045 5.582 ( -0.958 -6.090 2.993) 6.853 5.706 ( 5.916 -1.805 -2.237) 6.577 5.805 ( -4.628 -2.606 -4.415) 6.907 ======================= Grid point 85 (34/63) ======================= q-point: ( 0.00 0.33 0.25) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 2.11e-04 2.11e-04 2.11e-04 2.11e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 6.10e-05 6.10e-05 6.10e-05 6.10e-05 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 72 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.386 ( 0.000 6.509 0.475) 6.526 1.397 ( 0.000 8.144 -0.032) 8.144 1.644 ( 0.000 11.978 1.912) 12.129 1.783 ( 0.000 13.989 -3.742) 14.481 1.861 ( 0.000 4.607 5.353) 7.062 1.921 ( 0.000 7.302 0.730) 7.339 1.956 ( 0.000 7.111 0.718) 7.147 1.986 ( 0.000 7.258 -0.994) 7.325 2.031 ( 0.000 6.787 0.804) 6.834 2.072 ( 0.000 4.614 2.879) 5.438 2.114 ( 0.000 6.970 0.739) 7.009 2.141 ( 0.000 5.396 0.493) 5.418 2.236 ( 0.000 4.369 -0.008) 4.369 2.281 ( 0.000 3.560 0.303) 3.572 2.323 ( 0.000 3.042 -5.777) 6.529 2.364 ( 0.000 3.234 -3.865) 5.039 2.372 ( 0.000 -7.441 3.578) 8.257 2.453 ( 0.000 -1.916 -1.733) 2.583 2.504 ( 0.000 -0.424 -2.086) 2.129 2.570 ( 0.000 2.056 -0.028) 2.057 2.635 ( 0.000 3.289 0.062) 3.290 2.646 ( 0.000 1.365 0.423) 1.429 2.684 ( 0.000 -7.078 -3.635) 7.957 2.766 ( 0.000 -0.242 -4.346) 4.353 2.981 ( 0.000 1.312 1.159) 1.751 2.988 ( 0.000 -4.220 5.904) 7.257 3.059 ( 0.000 0.605 -2.700) 2.767 3.163 ( 0.000 -0.829 5.102) 5.169 3.265 ( 0.000 -2.583 -6.089) 6.614 3.359 ( 0.000 -1.403 8.546) 8.660 3.370 ( 0.000 -4.199 -3.789) 5.656 3.564 ( 0.000 -0.491 -2.866) 2.908 3.607 ( 0.000 18.769 4.770) 19.366 3.770 ( 0.000 8.969 4.667) 10.111 3.911 ( 0.000 7.991 -3.837) 8.864 4.022 ( 0.000 5.852 -3.317) 6.726 4.203 ( 0.000 -3.383 0.308) 3.397 4.226 ( 0.000 -3.686 -0.571) 3.730 4.270 ( 0.000 4.230 0.230) 4.236 4.290 ( 0.000 3.880 -0.824) 3.967 4.407 ( 0.000 -0.691 1.641) 1.781 4.418 ( 0.000 0.021 0.932) 0.932 4.467 ( 0.000 1.161 -0.635) 1.324 4.491 ( 0.000 3.111 -1.092) 3.297 4.559 ( 0.000 -1.203 -0.194) 1.218 4.589 ( 0.000 -1.415 -2.126) 2.554 4.618 ( 0.000 0.068 3.119) 3.120 4.692 ( 0.000 1.882 1.354) 2.319 4.752 ( 0.000 2.230 -1.140) 2.505 4.764 ( 0.000 3.813 -3.932) 5.478 4.832 ( 0.000 0.391 2.945) 2.971 4.895 ( 0.000 3.216 1.468) 3.535 4.928 ( 0.000 3.477 -1.241) 3.691 4.933 ( 0.000 1.981 3.204) 3.767 4.956 ( 0.000 2.964 -0.745) 3.056 4.975 ( 0.000 1.485 1.673) 2.237 5.008 ( 0.000 1.019 -1.869) 2.128 5.016 ( 0.000 1.332 0.683) 1.497 5.028 ( 0.000 0.103 0.389) 0.403 5.045 ( 0.000 1.241 -0.789) 1.470 5.178 ( 0.000 -1.135 -0.145) 1.144 5.183 ( 0.000 -2.825 -0.220) 2.834 5.210 ( 0.000 -0.293 -0.046) 0.297 5.214 ( 0.000 -3.038 -0.229) 3.047 5.287 ( 0.000 -0.991 -0.459) 1.092 5.302 ( 0.000 0.010 -1.239) 1.239 5.341 ( 0.000 -3.406 -0.488) 3.441 5.366 ( 0.000 -2.158 -0.925) 2.348 5.443 ( 0.000 1.365 2.015) 2.434 5.504 ( 0.000 2.538 0.216) 2.548 5.604 ( 0.000 -1.410 4.332) 4.555 5.828 ( 0.000 -5.027 -4.612) 6.822 ======================= Grid point 86 (35/63) ======================= q-point: ( 0.20 0.33 0.25) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 2.11e-04 2.11e-04 2.11e-04 2.11e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 6.10e-05 6.10e-05 6.10e-05 6.10e-05 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 120 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.535 ( 13.121 6.251 0.759) 14.554 1.558 ( 14.285 7.850 -0.253) 16.302 1.665 ( 2.181 11.423 1.944) 11.791 1.793 ( 0.756 12.294 -3.070) 12.694 1.853 ( -3.213 8.785 1.763) 9.518 1.862 ( -0.720 7.301 3.362) 8.070 1.931 ( -2.723 8.542 -0.322) 8.971 1.991 ( 0.098 4.115 1.401) 4.348 2.049 ( 1.587 3.993 0.151) 4.300 2.099 ( -1.189 8.519 0.462) 8.614 2.109 ( 3.044 4.213 1.885) 5.529 2.170 ( 2.795 6.197 -0.624) 6.827 2.242 ( 0.626 3.176 0.067) 3.237 2.284 ( 0.677 2.897 1.290) 3.243 2.309 ( -3.323 -2.904 1.314) 4.604 2.330 ( 0.496 3.410 -4.341) 5.542 2.378 ( 1.294 3.091 -3.859) 5.111 2.472 ( -0.188 -0.496 -3.630) 3.668 2.511 ( 1.863 -1.621 0.594) 2.540 2.588 ( 0.165 3.160 0.965) 3.309 2.628 ( -2.334 -2.772 -1.576) 3.951 2.648 ( 0.125 1.060 -0.971) 1.442 2.695 ( 5.357 -1.511 0.917) 5.641 2.832 ( 5.365 -3.259 -5.143) 8.115 2.937 ( -4.195 1.119 0.810) 4.417 2.983 ( -1.434 -3.858 4.169) 5.858 3.013 ( -5.157 0.073 -1.317) 5.323 3.148 ( -2.620 -1.628 2.503) 3.972 3.271 ( 0.704 -2.573 -0.057) 2.668 3.330 ( -1.615 -4.286 2.956) 5.451 3.360 ( -1.941 -3.273 -2.188) 4.390 3.528 ( -4.289 -4.454 -1.465) 6.355 3.631 ( 2.623 18.848 3.778) 19.401 3.757 ( -1.215 10.817 4.599) 11.816 3.834 ( -6.128 11.457 -3.257) 13.395 3.964 ( -6.512 7.403 -3.251) 10.382 4.219 ( 1.625 -3.260 -0.187) 3.647 4.230 ( 0.453 -3.512 -0.531) 3.580 4.275 ( 0.072 2.690 -0.008) 2.691 4.278 ( -0.458 1.913 -0.043) 1.968 4.377 ( -1.667 -0.393 0.905) 1.937 4.419 ( -1.333 1.282 0.878) 2.047 4.451 ( -1.006 2.224 -0.401) 2.474 4.481 ( -1.066 3.197 -1.254) 3.596 4.539 ( -1.306 -1.284 0.430) 1.881 4.572 ( -1.201 0.635 -0.497) 1.447 4.639 ( 1.354 0.088 -0.328) 1.396 4.707 ( -0.177 1.296 -0.106) 1.312 4.735 ( 0.821 1.990 -0.914) 2.339 4.776 ( 0.843 3.912 -0.213) 4.007 4.845 ( 1.099 0.205 2.303) 2.560 4.884 ( -0.951 3.276 1.226) 3.625 4.911 ( -1.504 2.071 2.997) 3.941 4.937 ( 0.724 3.501 -1.081) 3.735 4.950 ( -0.547 2.501 -0.640) 2.639 4.983 ( 0.570 1.539 0.357) 1.680 4.998 ( -0.659 2.036 -0.462) 2.189 5.030 ( 0.411 1.099 -0.519) 1.282 5.042 ( -0.006 0.200 -0.425) 0.469 5.062 ( 2.415 0.233 -0.370) 2.454 5.163 ( -0.782 -1.015 0.113) 1.286 5.168 ( -0.859 -0.982 0.117) 1.310 5.221 ( 1.688 -1.313 0.167) 2.145 5.253 ( 3.057 -2.534 -1.349) 4.194 5.316 ( 1.665 -2.958 -0.354) 3.413 5.337 ( 2.022 -1.694 -1.546) 3.057 5.375 ( 4.185 -1.813 1.020) 4.674 5.409 ( 3.340 -1.144 0.424) 3.556 5.451 ( 0.792 0.925 1.456) 1.898 5.514 ( 0.887 1.581 1.545) 2.382 5.612 ( 1.527 -1.094 2.013) 2.753 5.804 ( -2.428 -4.575 -4.370) 6.777 ======================= Grid point 87 (36/63) ======================= q-point: ( 0.40 0.33 0.25) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 2.11e-04 2.11e-04 2.11e-04 2.11e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 6.10e-05 6.10e-05 6.10e-05 6.10e-05 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 120 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.707 ( 3.407 7.991 1.172) 8.766 1.715 ( 3.029 8.051 1.719) 8.772 1.752 ( 3.748 9.195 -0.873) 9.968 1.783 ( -1.559 9.951 -0.250) 10.075 1.830 ( 1.220 10.686 0.076) 10.755 1.849 ( -0.701 10.391 -0.020) 10.414 1.939 ( 2.904 4.123 2.837) 5.787 1.977 ( -1.327 3.506 1.547) 4.055 2.067 ( 0.401 5.746 1.315) 5.908 2.085 ( -0.597 6.028 1.498) 6.240 2.173 ( 3.369 5.715 -0.054) 6.634 2.212 ( -0.139 5.866 -2.070) 6.222 2.254 ( 0.567 3.254 -0.948) 3.436 2.255 ( -0.197 1.269 -0.279) 1.314 2.360 ( 4.468 3.130 -3.180) 6.314 2.379 ( 5.248 2.744 -0.662) 5.959 2.407 ( 1.632 2.069 -2.562) 3.675 2.442 ( -2.631 1.556 -3.978) 5.017 2.552 ( 1.266 0.125 1.174) 1.731 2.586 ( -1.725 2.945 1.564) 3.755 2.627 ( 6.585 -1.026 0.911) 6.726 2.680 ( 5.036 -0.445 -0.692) 5.102 2.807 ( -10.097 0.893 0.349) 10.142 2.814 ( 5.308 -3.324 1.104) 6.359 2.859 ( -9.605 -1.694 -1.381) 9.850 2.928 ( -3.261 -2.681 1.904) 4.631 2.943 ( 4.046 -6.255 -1.304) 7.563 3.055 ( -6.530 -4.934 -0.337) 8.192 3.274 ( 0.156 -3.980 4.534) 6.035 3.305 ( -3.035 -3.986 -0.523) 5.037 3.347 ( 3.048 -4.706 -2.930) 6.327 3.425 ( -5.499 -6.000 -0.910) 8.189 3.702 ( 5.155 16.792 1.732) 17.651 3.740 ( -0.248 14.091 2.586) 14.328 3.756 ( -2.198 13.313 -0.596) 13.507 3.821 ( -7.748 12.235 -1.002) 14.516 4.241 ( 0.718 -2.985 -0.426) 3.100 4.248 ( 0.696 -2.588 -0.910) 2.830 4.268 ( 0.319 -1.694 0.192) 1.735 4.281 ( -0.294 -0.646 -0.392) 0.810 4.362 ( 0.324 0.886 1.102) 1.450 4.386 ( -1.873 1.098 1.130) 2.448 4.441 ( 0.150 3.788 -0.993) 3.919 4.457 ( -1.345 3.826 -1.366) 4.280 4.531 ( 0.392 0.643 0.287) 0.806 4.548 ( -1.326 1.172 -0.196) 1.780 4.659 ( 1.031 1.875 -1.748) 2.763 4.682 ( -1.488 2.397 -2.276) 3.625 4.779 ( 2.273 0.457 1.705) 2.878 4.792 ( 0.592 3.085 2.159) 3.811 4.858 ( 0.111 3.054 2.607) 4.017 4.867 ( -0.883 2.764 1.717) 3.371 4.902 ( 0.979 -0.190 0.498) 1.114 4.932 ( -1.578 0.772 -0.999) 2.021 4.951 ( 0.796 3.301 -0.648) 3.457 4.967 ( -1.110 3.190 -0.125) 3.380 5.018 ( 1.493 1.063 0.025) 1.833 5.031 ( -0.022 1.313 -0.662) 1.471 5.045 ( 0.492 -0.106 -0.442) 0.670 5.070 ( -1.242 0.501 -1.081) 1.721 5.155 ( -0.148 -0.175 0.120) 0.259 5.157 ( -0.366 -0.201 0.111) 0.432 5.262 ( 1.884 -2.664 -0.790) 3.358 5.281 ( -0.154 -2.861 -1.890) 3.433 5.370 ( 3.277 -1.975 0.427) 3.850 5.381 ( 2.164 -1.327 -0.462) 2.580 5.425 ( 1.375 -0.954 0.821) 1.864 5.447 ( -0.120 -0.124 -0.024) 0.175 5.471 ( 2.014 -0.012 3.637) 4.158 5.509 ( -1.650 -0.902 4.100) 4.511 5.675 ( 4.432 -1.741 -2.322) 5.298 5.748 ( -3.529 -3.420 -3.717) 6.162 ======================= Grid point 90 (37/63) ======================= q-point: ( 0.00 0.42 0.25) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 2.11e-04 2.11e-04 2.11e-04 2.11e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 6.10e-05 6.10e-05 6.10e-05 6.10e-05 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 72 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.490 ( 0.000 3.594 0.410) 3.617 1.508 ( 0.000 2.938 -0.375) 2.962 1.834 ( 0.000 5.747 2.169) 6.143 1.947 ( 0.000 5.322 2.391) 5.834 1.953 ( 0.000 2.397 -1.726) 2.954 2.012 ( 0.000 -0.562 -1.224) 1.347 2.028 ( 0.000 0.809 1.632) 1.821 2.046 ( 0.000 4.087 0.870) 4.179 2.118 ( 0.000 -5.842 -0.628) 5.876 2.119 ( 0.000 -2.128 -1.183) 2.434 2.178 ( 0.000 6.379 -0.015) 6.379 2.196 ( 0.000 -0.560 1.302) 1.417 2.267 ( 0.000 3.116 1.990) 3.697 2.357 ( 0.000 6.329 0.915) 6.395 2.380 ( 0.000 -2.217 -2.802) 3.573 2.385 ( 0.000 5.445 -3.839) 6.662 2.439 ( 0.000 4.711 -0.173) 4.714 2.480 ( 0.000 3.930 -2.004) 4.412 2.513 ( 0.000 2.208 -0.705) 2.317 2.588 ( 0.000 0.742 -1.715) 1.868 2.631 ( 0.000 1.071 -2.108) 2.364 2.676 ( 0.000 0.939 0.920) 1.315 2.764 ( 0.000 1.307 -4.355) 4.546 2.768 ( 0.000 9.005 -0.760) 9.037 2.889 ( 0.000 -4.733 7.943) 9.246 2.981 ( 0.000 -1.446 2.348) 2.758 3.046 ( 0.000 -2.604 -1.372) 2.944 3.116 ( 0.000 -2.453 2.937) 3.826 3.157 ( 0.000 -6.885 -5.225) 8.643 3.240 ( 0.000 -7.465 -1.961) 7.718 3.292 ( 0.000 -2.701 8.021) 8.464 3.414 ( 0.000 -8.704 3.167) 9.262 3.906 ( 0.000 6.186 -5.155) 8.052 3.913 ( 0.000 2.793 -5.795) 6.434 4.108 ( 0.000 4.717 3.062) 5.623 4.140 ( 0.000 0.123 1.150) 1.157 4.164 ( 0.000 2.946 1.605) 3.354 4.195 ( 0.000 7.187 3.339) 7.925 4.369 ( 0.000 0.929 -2.129) 2.323 4.385 ( 0.000 5.449 0.252) 5.454 4.403 ( 0.000 4.323 0.150) 4.326 4.443 ( 0.000 3.271 -1.040) 3.433 4.485 ( 0.000 0.876 -0.072) 0.879 4.524 ( 0.000 -0.055 -2.388) 2.388 4.568 ( 0.000 1.291 0.514) 1.390 4.582 ( 0.000 0.425 -1.271) 1.340 4.659 ( 0.000 2.929 3.457) 4.531 4.720 ( 0.000 0.775 1.201) 1.429 4.777 ( 0.000 0.435 -1.004) 1.094 4.805 ( 0.000 0.032 -1.292) 1.292 4.896 ( 0.000 5.020 0.780) 5.080 4.945 ( 0.000 1.594 0.816) 1.791 4.965 ( 0.000 1.392 0.936) 1.678 4.973 ( 0.000 1.067 -0.364) 1.128 4.996 ( 0.000 0.959 -1.475) 1.759 5.012 ( 0.000 -0.055 -1.560) 1.561 5.016 ( 0.000 1.801 2.428) 3.023 5.029 ( 0.000 -0.309 -0.325) 0.449 5.037 ( 0.000 1.429 0.092) 1.432 5.079 ( 0.000 1.295 -0.226) 1.315 5.136 ( 0.000 -2.003 -0.073) 2.004 5.141 ( 0.000 -2.317 0.191) 2.325 5.167 ( 0.000 -1.185 1.309) 1.766 5.212 ( 0.000 -0.045 -1.157) 1.157 5.245 ( 0.000 -2.580 -0.198) 2.588 5.277 ( 0.000 -1.923 -1.980) 2.760 5.308 ( 0.000 0.210 0.927) 0.950 5.344 ( 0.000 -0.540 0.124) 0.554 5.481 ( 0.000 1.935 0.950) 2.156 5.531 ( 0.000 0.298 -0.617) 0.685 5.582 ( 0.000 -0.845 2.572) 2.707 5.708 ( 0.000 -6.352 -2.553) 6.846 ======================= Grid point 91 (38/63) ======================= q-point: ( 0.20 0.42 0.25) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 2.11e-04 2.11e-04 2.11e-04 2.11e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 6.10e-05 6.10e-05 6.10e-05 6.10e-05 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 120 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.634 ( 12.668 3.320 0.541) 13.108 1.660 ( 13.447 2.205 -0.631) 13.641 1.841 ( 0.618 5.371 2.005) 5.766 1.941 ( -1.003 3.250 -0.380) 3.422 1.954 ( 0.436 3.645 0.698) 3.737 1.998 ( -1.302 3.709 2.034) 4.426 2.011 ( -0.278 -0.545 -1.005) 1.177 2.046 ( -0.801 1.491 0.376) 1.734 2.116 ( 1.319 -0.804 -1.183) 1.945 2.141 ( -0.338 4.243 -1.501) 4.514 2.183 ( 2.032 0.761 1.690) 2.750 2.210 ( 3.036 -3.224 0.104) 4.429 2.266 ( 0.299 1.926 1.458) 2.434 2.342 ( -1.095 2.994 -0.597) 3.243 2.386 ( 0.579 4.911 0.868) 5.020 2.397 ( 1.076 5.148 -2.248) 5.720 2.461 ( 2.028 1.068 -3.358) 4.066 2.497 ( 1.820 4.001 -1.824) 4.758 2.518 ( 0.397 3.064 0.357) 3.111 2.587 ( -0.280 0.708 -1.142) 1.373 2.632 ( 0.252 0.831 -1.350) 1.606 2.680 ( 0.323 0.855 0.986) 1.345 2.755 ( 0.589 5.594 -2.028) 5.980 2.807 ( 2.672 3.084 -3.109) 5.131 2.893 ( 0.159 -3.892 5.985) 7.141 2.944 ( -3.426 -0.714 1.251) 3.716 3.009 ( -4.640 -0.893 -1.403) 4.929 3.089 ( -4.602 -3.160 -0.509) 5.606 3.174 ( 1.317 -5.846 0.224) 5.997 3.196 ( -3.478 -7.393 2.839) 8.650 3.253 ( -4.009 -5.595 1.529) 7.050 3.348 ( -6.142 -9.836 2.650) 11.895 3.899 ( -0.011 4.207 -3.938) 5.763 3.923 ( 0.703 4.251 -4.177) 6.001 4.057 ( -4.669 5.693 2.648) 7.825 4.079 ( -4.567 2.182 1.022) 5.164 4.198 ( 1.951 2.174 0.967) 3.077 4.217 ( 2.158 5.610 2.143) 6.381 4.341 ( -3.999 3.974 -0.118) 5.639 4.349 ( -1.704 2.352 -2.436) 3.791 4.392 ( 0.368 4.059 0.913) 4.177 4.461 ( -1.309 2.585 0.514) 2.942 4.488 ( 0.313 1.349 -0.785) 1.592 4.519 ( -0.361 0.555 -1.966) 2.074 4.556 ( 0.810 2.632 1.135) 2.978 4.602 ( 1.334 2.010 -1.310) 2.745 4.666 ( 1.325 2.129 2.257) 3.374 4.727 ( 0.421 0.432 0.963) 1.136 4.770 ( -0.331 1.256 -1.375) 1.891 4.814 ( 1.174 -0.554 -1.084) 1.691 4.887 ( -0.983 4.289 1.481) 4.643 4.933 ( -1.007 1.684 1.071) 2.236 4.958 ( -0.753 1.941 1.841) 2.779 4.965 ( -1.438 0.426 -0.732) 1.668 5.000 ( 0.321 0.917 -1.382) 1.689 5.007 ( -0.209 1.082 0.749) 1.332 5.017 ( 0.510 -0.227 -1.252) 1.371 5.040 ( 0.042 0.180 0.476) 0.511 5.058 ( -0.942 0.913 -0.006) 1.312 5.064 ( 1.407 -0.128 -0.318) 1.448 5.144 ( 1.009 -0.474 0.143) 1.124 5.154 ( 0.599 -0.388 0.209) 0.744 5.199 ( 2.317 -1.677 -0.234) 2.870 5.211 ( 0.486 -1.174 -1.293) 1.813 5.260 ( 2.552 -1.866 0.848) 3.273 5.297 ( 2.239 -2.054 -1.401) 3.346 5.356 ( 3.742 -0.037 0.994) 3.872 5.391 ( 3.716 -0.825 0.553) 3.846 5.487 ( 0.582 2.001 0.833) 2.244 5.534 ( -0.062 0.560 0.428) 0.707 5.588 ( 1.142 -1.413 0.830) 1.997 5.694 ( -1.408 -5.883 -2.504) 6.547 ======================= Grid point 92 (39/63) ======================= q-point: ( 0.40 0.42 0.25) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 2.11e-04 2.11e-04 2.11e-04 2.11e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 6.10e-05 6.10e-05 6.10e-05 6.10e-05 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 120 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.809 ( 4.673 2.798 0.693) 5.491 1.843 ( 1.107 3.744 0.815) 3.989 1.854 ( 4.381 1.282 -0.723) 4.621 1.914 ( -1.944 2.205 -1.280) 3.206 1.967 ( 1.015 2.586 1.117) 2.994 1.986 ( -0.693 2.539 1.724) 3.146 2.009 ( 0.458 2.879 0.673) 2.992 2.026 ( -1.165 2.671 0.606) 2.976 2.128 ( -0.298 3.436 -1.123) 3.628 2.130 ( -0.213 1.672 -0.974) 1.946 2.260 ( 1.333 0.190 -0.029) 1.346 2.267 ( 1.214 -1.461 0.148) 1.905 2.330 ( 6.821 5.664 -0.020) 8.866 2.366 ( 2.065 6.532 -0.344) 6.859 2.411 ( 3.673 3.405 -1.328) 5.181 2.454 ( 6.555 3.680 1.851) 7.742 2.483 ( 0.033 2.805 -3.676) 4.624 2.518 ( -0.149 4.298 2.330) 4.891 2.565 ( 5.715 -0.354 -2.789) 6.369 2.595 ( 4.303 0.378 0.348) 4.334 2.636 ( -0.314 0.921 0.454) 1.073 2.692 ( 1.732 0.310 0.207) 1.772 2.786 ( 1.859 2.594 -1.096) 3.374 2.836 ( -9.672 2.093 -0.153) 9.897 2.843 ( -4.102 -0.867 0.495) 4.221 2.849 ( -9.820 0.811 -0.809) 9.886 2.889 ( -0.859 -0.560 -0.726) 1.256 2.934 ( -6.445 -5.037 -0.522) 8.196 3.142 ( -0.340 -7.926 4.683) 9.213 3.176 ( -3.503 -7.485 0.085) 8.265 3.216 ( 1.989 -7.771 -0.257) 8.026 3.257 ( -3.067 -9.692 0.711) 10.191 3.917 ( 2.105 4.298 -1.055) 4.900 3.943 ( 1.773 4.101 -1.755) 4.800 3.974 ( -3.973 5.261 1.229) 6.706 3.995 ( -3.958 3.709 0.017) 5.424 4.234 ( 2.060 2.739 0.549) 3.471 4.262 ( 2.015 4.270 -0.448) 4.743 4.281 ( -2.055 2.931 0.381) 3.600 4.312 ( -2.318 2.863 -2.142) 4.261 4.399 ( 0.594 3.500 1.792) 3.976 4.421 ( -1.915 2.828 2.312) 4.124 4.497 ( 0.627 1.552 -1.309) 2.125 4.509 ( -0.712 1.089 -1.570) 2.039 4.588 ( 1.714 4.673 0.427) 4.996 4.609 ( -0.542 4.560 -0.090) 4.593 4.708 ( 2.158 2.263 -0.564) 3.177 4.730 ( -0.413 1.407 -0.673) 1.614 4.785 ( 2.480 0.387 0.558) 2.571 4.840 ( -1.153 1.406 -0.438) 1.871 4.861 ( 0.798 -1.083 1.380) 1.927 4.916 ( -3.224 -0.363 -0.175) 3.249 4.927 ( 0.137 2.124 1.567) 2.643 4.940 ( -1.024 2.523 2.448) 3.662 5.006 ( 0.232 1.068 -0.554) 1.225 5.007 ( 0.073 0.018 -0.670) 0.674 5.032 ( 0.359 -0.810 -0.818) 1.206 5.035 ( 0.091 0.775 0.031) 0.781 5.047 ( 0.313 0.132 -0.348) 0.487 5.068 ( -1.041 -0.714 -0.862) 1.529 5.155 ( 0.442 0.433 0.183) 0.645 5.162 ( -0.128 0.794 -0.138) 0.815 5.216 ( 0.692 -1.961 -0.901) 2.266 5.224 ( 0.006 -2.517 -1.144) 2.765 5.344 ( 4.445 -0.527 0.582) 4.514 5.361 ( 3.701 -0.667 -0.133) 3.763 5.399 ( 1.008 -0.868 1.610) 2.088 5.429 ( -0.272 -1.297 1.328) 1.876 5.501 ( 0.870 2.107 0.977) 2.480 5.520 ( -1.198 1.379 1.538) 2.388 5.625 ( 2.368 -3.115 -1.764) 4.292 5.663 ( -1.859 -4.747 -2.406) 5.637 ======================= Grid point 95 (40/63) ======================= q-point: ( 0.00 -0.50 0.25) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 2.11e-04 2.11e-04 2.11e-04 2.11e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 6.10e-05 6.10e-05 6.10e-05 6.10e-05 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 42 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.530 ( 0.000 -0.451 -0.103) 0.463 1.530 ( 0.000 0.451 -0.103) 0.463 1.916 ( 0.000 -3.464 -2.240) 4.126 1.916 ( 0.000 3.464 -2.240) 4.126 2.018 ( 0.000 -0.319 1.576) 1.608 2.018 ( 0.000 0.319 1.576) 1.608 2.048 ( 0.000 -2.700 -0.629) 2.772 2.048 ( 0.000 2.700 -0.629) 2.772 2.068 ( 0.000 -1.053 -0.569) 1.197 2.068 ( 0.000 1.053 -0.569) 1.197 2.239 ( 0.000 -3.051 3.367) 4.544 2.239 ( 0.000 3.051 3.367) 4.544 2.303 ( 0.000 -4.643 -0.908) 4.730 2.303 ( 0.000 4.643 -0.908) 4.730 2.460 ( 0.000 -0.962 -3.944) 4.059 2.460 ( 0.000 0.962 -3.944) 4.059 2.491 ( 0.000 -3.334 0.436) 3.362 2.491 ( 0.000 3.334 0.436) 3.362 2.581 ( 0.000 -3.186 0.314) 3.201 2.581 ( 0.000 3.186 0.314) 3.201 2.667 ( 0.000 -2.150 -0.189) 2.158 2.667 ( 0.000 2.150 -0.189) 2.158 2.818 ( 0.000 -2.537 1.398) 2.897 2.818 ( 0.000 2.537 1.398) 2.897 2.955 ( 0.000 -2.920 -0.079) 2.921 2.955 ( 0.000 2.920 -0.079) 2.921 2.997 ( 0.000 -5.005 -0.662) 5.049 2.997 ( 0.000 5.005 -0.662) 5.049 3.118 ( 0.000 -3.544 -0.042) 3.544 3.118 ( 0.000 3.544 -0.042) 3.544 3.293 ( 0.000 -2.866 4.893) 5.671 3.293 ( 0.000 2.866 4.893) 5.671 3.936 ( 0.000 -0.424 -6.737) 6.750 3.936 ( 0.000 0.424 -6.737) 6.750 4.115 ( 0.000 -0.417 0.424) 0.595 4.115 ( 0.000 0.417 0.424) 0.595 4.257 ( 0.000 -2.308 5.784) 6.227 4.257 ( 0.000 2.308 5.784) 6.227 4.452 ( 0.000 -0.050 -0.444) 0.447 4.452 ( 0.000 0.050 -0.444) 0.447 4.475 ( 0.000 -4.812 -2.637) 5.487 4.475 ( 0.000 4.812 -2.637) 5.487 4.496 ( 0.000 -0.185 -0.655) 0.680 4.496 ( 0.000 0.185 -0.655) 0.680 4.584 ( 0.000 -0.304 0.032) 0.306 4.584 ( 0.000 0.304 0.032) 0.306 4.714 ( 0.000 -1.751 2.558) 3.100 4.714 ( 0.000 1.751 2.558) 3.100 4.786 ( 0.000 -1.023 -0.136) 1.032 4.786 ( 0.000 1.023 -0.136) 1.032 4.968 ( 0.000 -1.217 -0.875) 1.499 4.968 ( 0.000 1.218 -0.875) 1.499 4.986 ( 0.000 -2.514 -0.954) 2.688 4.986 ( 0.000 2.514 -0.954) 2.688 4.995 ( 0.000 -1.484 -0.425) 1.544 4.995 ( 0.000 1.484 -0.425) 1.544 5.027 ( 0.000 -0.154 0.326) 0.360 5.027 ( 0.000 0.154 0.326) 0.360 5.082 ( 0.000 -1.512 0.316) 1.545 5.082 ( 0.000 1.512 0.316) 1.545 5.107 ( 0.000 -0.089 0.517) 0.525 5.107 ( 0.000 0.089 0.517) 0.525 5.175 ( 0.000 -1.883 0.933) 2.101 5.175 ( 0.000 1.883 0.933) 2.101 5.243 ( 0.000 -1.252 -1.120) 1.680 5.243 ( 0.000 1.252 -1.120) 1.680 5.326 ( 0.000 -1.204 0.376) 1.261 5.326 ( 0.000 1.204 0.376) 1.261 5.518 ( 0.000 -1.553 -0.564) 1.652 5.518 ( 0.000 1.553 -0.564) 1.652 5.600 ( 0.000 -3.457 0.301) 3.470 5.600 ( 0.000 3.457 0.301) 3.470 ======================= Grid point 97 (41/63) ======================= q-point: ( 0.20 -0.50 0.25) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 2.11e-04 2.11e-04 2.11e-04 2.11e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 6.10e-05 6.10e-05 6.10e-05 6.10e-05 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 70 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.670 ( 12.138 -0.603 -0.139) 12.154 1.670 ( 12.138 0.603 -0.139) 12.154 1.916 ( -0.181 -3.034 -1.829) 3.547 1.916 ( -0.181 3.034 -1.829) 3.547 2.016 ( 0.028 -0.568 1.225) 1.350 2.016 ( 0.028 0.568 1.225) 1.350 2.035 ( -0.771 -2.506 0.533) 2.675 2.035 ( -0.771 2.506 0.533) 2.675 2.120 ( 5.718 -0.928 -0.383) 5.805 2.120 ( 5.718 0.928 -0.383) 5.805 2.225 ( -1.061 -3.905 1.747) 4.408 2.225 ( -1.061 3.905 1.747) 4.408 2.294 ( -0.389 -5.236 -0.946) 5.335 2.294 ( -0.389 5.236 -0.946) 5.335 2.454 ( 0.192 -1.283 -3.418) 3.656 2.454 ( 0.192 1.283 -3.418) 3.656 2.519 ( 1.820 -3.577 0.466) 4.041 2.519 ( 1.820 3.577 0.466) 4.041 2.587 ( 0.564 -2.961 -0.254) 3.026 2.587 ( 0.564 2.961 -0.254) 3.026 2.659 ( -0.723 -2.831 0.075) 2.923 2.659 ( -0.723 2.831 0.075) 2.923 2.832 ( 1.518 -2.899 1.330) 3.532 2.832 ( 1.518 2.899 1.330) 3.532 2.944 ( -1.112 -2.732 0.167) 2.954 2.944 ( -1.112 2.732 0.167) 2.954 2.996 ( -0.830 -4.860 -1.223) 5.080 2.996 ( -0.830 4.860 -1.223) 5.080 3.097 ( -2.348 -1.225 1.201) 2.908 3.097 ( -2.348 1.225 1.201) 2.908 3.209 ( -8.355 -2.312 3.311) 9.279 3.209 ( -8.355 2.312 3.311) 9.279 3.935 ( 0.257 -0.894 -5.080) 5.165 3.935 ( 0.257 0.894 -5.080) 5.165 4.082 ( -3.354 -0.049 0.942) 3.484 4.082 ( -3.354 0.049 0.942) 3.484 4.266 ( 0.972 -1.879 3.833) 4.378 4.266 ( 0.972 1.879 3.833) 4.378 4.406 ( -3.943 -1.005 -1.695) 4.408 4.406 ( -3.943 1.005 -1.695) 4.408 4.478 ( 0.171 -4.239 -1.244) 4.421 4.478 ( 0.171 4.239 -1.244) 4.421 4.500 ( 0.070 -0.896 -0.226) 0.927 4.500 ( 0.070 0.896 -0.226) 0.927 4.614 ( 3.314 -1.670 0.543) 3.750 4.614 ( 3.314 1.670 0.543) 3.750 4.714 ( 0.082 -2.029 2.020) 2.865 4.714 ( 0.082 2.029 2.020) 2.865 4.790 ( 0.444 -1.221 -0.328) 1.340 4.790 ( 0.444 1.221 -0.328) 1.340 4.957 ( -2.248 -1.311 0.224) 2.612 4.957 ( -2.248 1.311 0.224) 2.612 4.974 ( -0.296 -2.794 -1.588) 3.227 4.974 ( -0.296 2.794 -1.588) 3.227 4.992 ( -0.290 -1.530 -0.448) 1.620 4.992 ( -0.290 1.530 -0.448) 1.620 5.033 ( 0.219 -0.770 0.888) 1.195 5.033 ( 0.219 0.770 0.888) 1.195 5.066 ( -0.911 -0.146 0.270) 0.961 5.066 ( -0.911 0.146 0.270) 0.961 5.145 ( 2.536 -0.486 -0.724) 2.681 5.145 ( 2.536 0.486 -0.724) 2.681 5.185 ( 0.911 -0.861 0.666) 1.419 5.185 ( 0.911 0.861 0.666) 1.419 5.260 ( 2.637 -1.357 -0.173) 2.970 5.260 ( 2.637 1.357 -0.173) 2.970 5.369 ( 3.407 -1.135 0.652) 3.650 5.369 ( 3.407 1.135 0.652) 3.650 5.528 ( 1.075 -1.793 -0.843) 2.255 5.528 ( 1.075 1.793 -0.843) 2.255 5.593 ( -0.745 -3.244 0.163) 3.333 5.593 ( -0.745 3.244 0.163) 3.333 ======================= Grid point 99 (42/63) ======================= q-point: ( 0.40 -0.50 0.25) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 2.11e-04 2.11e-04 2.11e-04 2.11e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 6.10e-05 6.10e-05 6.10e-05 6.10e-05 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 70 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.839 ( 5.361 -1.089 -0.315) 5.480 1.839 ( 5.361 1.089 -0.315) 5.480 1.899 ( -1.882 -2.035 -0.801) 2.885 1.899 ( -1.882 2.035 -0.801) 2.885 2.019 ( 0.182 -1.294 1.604) 2.069 2.019 ( 0.182 1.294 1.604) 2.069 2.024 ( -0.392 -2.013 1.298) 2.427 2.024 ( -0.392 2.013 1.298) 2.427 2.208 ( 0.666 -2.525 -0.987) 2.792 2.208 ( 0.666 2.525 -0.987) 2.792 2.217 ( -0.172 -1.925 -0.888) 2.127 2.217 ( -0.172 1.925 -0.888) 2.127 2.401 ( 12.683 -2.131 -0.278) 12.864 2.401 ( 12.683 2.131 -0.278) 12.864 2.470 ( 1.131 -2.137 -2.832) 3.724 2.470 ( 1.131 2.137 -2.832) 3.724 2.540 ( 1.837 -2.246 -0.167) 2.906 2.540 ( 1.837 2.246 -0.167) 2.906 2.597 ( -0.083 -4.233 0.174) 4.237 2.597 ( -0.083 4.233 0.174) 4.237 2.657 ( 1.576 -3.615 0.329) 3.957 2.657 ( 1.576 3.615 0.329) 3.957 2.838 ( -11.188 -2.173 0.182) 11.399 2.838 ( -11.188 2.173 0.182) 11.399 2.884 ( -1.957 -1.775 1.102) 2.863 2.884 ( -1.957 1.775 1.102) 2.863 2.917 ( -2.257 -2.305 0.913) 3.352 2.917 ( -2.257 2.305 0.913) 3.352 3.063 ( 0.352 -4.868 1.441) 5.089 3.063 ( 0.352 4.868 1.441) 5.090 3.094 ( -2.987 -2.655 0.117) 3.998 3.094 ( -2.987 2.655 0.117) 3.998 3.956 ( 2.145 -0.810 -2.030) 3.063 3.956 ( 2.145 0.810 -2.030) 3.063 4.012 ( -3.776 -0.447 0.260) 3.812 4.012 ( -3.776 0.447 0.260) 3.812 4.293 ( 1.939 -1.557 0.871) 2.635 4.293 ( 1.939 1.558 0.871) 2.635 4.338 ( -3.144 -1.349 -1.095) 3.592 4.338 ( -3.144 1.349 -1.095) 3.592 4.484 ( 0.524 -3.077 -0.137) 3.124 4.484 ( 0.524 3.077 -0.137) 3.124 4.495 ( -0.569 -2.099 0.185) 2.183 4.495 ( -0.569 2.099 0.185) 2.183 4.683 ( 3.215 -2.351 0.614) 4.030 4.683 ( 3.215 2.351 0.614) 4.030 4.714 ( -0.448 -1.938 0.995) 2.224 4.714 ( -0.448 1.938 0.995) 2.224 4.813 ( 2.723 -2.208 -0.012) 3.506 4.813 ( 2.723 2.208 -0.012) 3.506 4.888 ( -4.656 -1.893 0.370) 5.040 4.888 ( -4.656 1.893 0.370) 5.040 4.977 ( 0.382 -2.341 -0.857) 2.522 4.977 ( 0.382 2.341 -0.857) 2.522 4.985 ( -0.457 -1.921 -0.464) 2.029 4.985 ( -0.457 1.921 -0.464) 2.029 5.038 ( 0.459 -0.693 0.455) 0.947 5.038 ( 0.459 0.693 0.455) 0.947 5.051 ( -0.845 -0.764 -0.041) 1.140 5.051 ( -0.845 0.764 -0.041) 1.140 5.174 ( 1.019 -1.070 -0.444) 1.543 5.174 ( 1.019 1.070 -0.444) 1.543 5.189 ( -0.529 -0.888 -0.382) 1.102 5.189 ( -0.529 0.888 -0.382) 1.102 5.346 ( 5.187 -0.670 0.992) 5.323 5.346 ( 5.187 0.670 0.992) 5.323 5.402 ( -0.479 -1.085 1.131) 1.639 5.402 ( -0.479 1.085 1.131) 1.639 5.552 ( 1.385 -2.106 -1.084) 2.744 5.552 ( 1.385 2.106 -1.084) 2.744 5.576 ( -1.135 -2.572 -0.389) 2.838 5.576 ( -1.135 2.572 -0.389) 2.838 ======================= Grid point 130 (43/63) ======================= q-point: ( 0.00 0.00 -0.50) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 2.11e-04 2.11e-04 2.11e-04 2.11e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 6.10e-05 6.10e-05 6.10e-05 6.10e-05 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 42 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.650 ( 0.000 0.000 -12.876) 12.876 0.650 ( 0.000 0.000 12.876) 12.876 0.846 ( 0.000 0.000 -20.025) 20.025 0.846 ( 0.000 0.000 20.025) 20.025 1.148 ( 0.000 0.000 -18.965) 18.965 1.148 ( 0.000 0.000 18.965) 18.965 1.322 ( 0.000 0.000 -18.126) 18.126 1.322 ( 0.000 0.000 18.126) 18.126 1.594 ( 0.000 0.000 -0.756) 0.756 1.594 ( 0.000 0.000 0.756) 0.756 1.816 ( 0.000 0.000 -2.183) 2.183 1.816 ( 0.000 0.000 2.183) 2.183 1.859 ( 0.000 0.000 -4.969) 4.969 1.859 ( 0.000 0.000 4.969) 4.969 2.043 ( 0.000 0.000 -4.764) 4.764 2.043 ( 0.000 0.000 4.764) 4.764 2.047 ( 0.000 0.000 -1.784) 1.784 2.047 ( 0.000 0.000 1.784) 1.784 2.377 ( 0.000 0.000 -9.893) 9.893 2.377 ( 0.000 0.000 9.893) 9.893 2.555 ( 0.000 0.000 -0.935) 0.935 2.555 ( 0.000 0.000 0.935) 0.935 2.682 ( 0.000 0.000 -4.077) 4.077 2.682 ( 0.000 0.000 4.077) 4.077 2.724 ( 0.000 0.000 -2.984) 2.984 2.724 ( 0.000 0.000 2.984) 2.984 2.908 ( 0.000 0.000 -1.884) 1.884 2.908 ( 0.000 0.000 1.884) 1.884 3.045 ( 0.000 0.000 -1.102) 1.102 3.045 ( 0.000 0.000 1.102) 1.102 3.423 ( 0.000 0.000 -6.740) 6.740 3.423 ( 0.000 0.000 6.740) 6.740 3.724 ( 0.000 0.000 -12.084) 12.084 3.724 ( 0.000 0.000 12.084) 12.084 3.936 ( 0.000 0.000 -0.798) 0.798 3.936 ( 0.000 0.000 0.798) 0.798 3.939 ( 0.000 0.000 -0.739) 0.739 3.939 ( 0.000 0.000 0.739) 0.739 4.002 ( 0.000 0.000 -11.684) 11.684 4.002 ( 0.000 0.000 11.684) 11.684 4.244 ( 0.000 0.000 -2.985) 2.985 4.244 ( 0.000 0.000 2.985) 2.985 4.299 ( 0.000 0.000 -2.332) 2.332 4.299 ( 0.000 0.000 2.332) 2.332 4.502 ( 0.000 0.000 -0.421) 0.421 4.502 ( 0.000 0.000 0.421) 0.421 4.548 ( 0.000 0.000 -0.906) 0.906 4.548 ( 0.000 0.000 0.906) 0.906 4.562 ( 0.000 0.000 -3.416) 3.416 4.562 ( 0.000 0.000 3.416) 3.416 4.612 ( 0.000 0.000 -3.310) 3.310 4.612 ( 0.000 0.000 3.310) 3.310 4.738 ( 0.000 0.000 -0.066) 0.066 4.738 ( 0.000 0.000 0.066) 0.066 4.910 ( 0.000 0.000 -0.915) 0.915 4.910 ( 0.000 0.000 0.915) 0.915 5.039 ( 0.000 0.000 -0.913) 0.913 5.039 ( 0.000 0.000 0.913) 0.913 5.109 ( 0.000 0.000 -1.843) 1.843 5.109 ( 0.000 0.000 1.843) 1.843 5.181 ( 0.000 0.000 -2.606) 2.606 5.181 ( 0.000 0.000 2.606) 2.606 5.397 ( 0.000 0.000 -1.519) 1.519 5.397 ( 0.000 0.000 1.519) 1.519 5.436 ( 0.000 0.000 -0.692) 0.692 5.436 ( 0.000 0.000 0.692) 0.692 5.485 ( 0.000 0.000 -4.745) 4.745 5.485 ( 0.000 0.000 4.745) 4.745 5.677 ( 0.000 0.000 -2.812) 2.812 5.677 ( 0.000 0.000 2.812) 2.812 6.096 ( 0.000 0.000 -2.133) 2.133 6.096 ( 0.000 0.000 2.133) 2.133 ======================= Grid point 132 (44/63) ======================= q-point: ( 0.20 0.00 -0.50) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 2.11e-04 2.11e-04 2.11e-04 2.11e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 6.10e-05 6.10e-05 6.10e-05 6.10e-05 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 56 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.804 ( 8.151 0.000 -16.390) 18.305 0.804 ( 8.151 0.000 16.390) 18.305 0.915 ( 7.023 0.000 -17.484) 18.842 0.915 ( 7.023 0.000 17.484) 18.842 1.138 ( -0.823 0.000 -4.246) 4.325 1.138 ( -0.823 0.000 4.246) 4.325 1.383 ( 9.350 0.000 -17.639) 19.964 1.383 ( 9.350 0.000 17.639) 19.964 1.509 ( -7.944 0.000 -3.904) 8.852 1.509 ( -7.944 0.000 3.904) 8.852 1.855 ( 3.054 0.000 -2.274) 3.808 1.855 ( 3.054 0.000 2.274) 3.808 1.898 ( 3.438 0.000 -6.749) 7.575 1.898 ( 3.438 0.000 6.749) 7.575 2.039 ( -0.807 0.000 -1.779) 1.953 2.039 ( -0.807 0.000 1.779) 1.953 2.047 ( 1.302 0.000 -6.757) 6.881 2.047 ( 1.302 0.000 6.757) 6.881 2.369 ( -0.405 0.000 -8.696) 8.706 2.369 ( -0.405 0.000 8.696) 8.706 2.588 ( 3.369 0.000 -3.796) 5.076 2.588 ( 3.369 0.000 3.796) 5.076 2.726 ( 3.046 0.000 -3.621) 4.732 2.726 ( 3.046 0.000 3.621) 4.732 2.742 ( 1.831 0.000 -2.872) 3.407 2.742 ( 1.831 0.000 2.872) 3.407 2.893 ( -1.568 0.000 -2.052) 2.582 2.893 ( -1.568 0.000 2.052) 2.582 3.030 ( -1.340 0.000 -2.973) 3.261 3.030 ( -1.340 0.000 2.973) 3.261 3.348 ( -9.197 0.000 -1.351) 9.296 3.348 ( -9.197 0.000 1.351) 9.296 3.633 ( -4.319 0.000 -0.911) 4.414 3.633 ( -4.319 0.000 0.911) 4.414 3.893 ( -10.260 0.000 -11.492) 15.406 3.893 ( -10.260 0.000 11.492) 15.406 3.936 ( 0.063 0.000 -0.303) 0.310 3.936 ( 0.063 0.000 0.303) 0.310 3.942 ( 0.222 0.000 -0.270) 0.350 3.942 ( 0.222 0.000 0.270) 0.350 4.246 ( 0.174 0.000 -2.640) 2.645 4.246 ( 0.174 0.000 2.640) 2.645 4.296 ( -0.345 0.000 -2.101) 2.129 4.296 ( -0.345 0.000 2.101) 2.129 4.535 ( 1.187 0.000 -0.811) 1.437 4.535 ( 1.187 0.000 0.811) 1.437 4.567 ( 0.448 0.000 -3.352) 3.382 4.567 ( 0.448 0.000 3.352) 3.382 4.608 ( -0.466 0.000 -3.267) 3.301 4.608 ( -0.466 0.000 3.267) 3.301 4.652 ( 6.434 0.000 -3.730) 7.437 4.652 ( 6.434 0.000 3.730) 7.437 4.735 ( 1.579 0.000 -0.599) 1.689 4.735 ( 1.579 0.000 0.599) 1.689 4.895 ( -0.841 0.000 -2.422) 2.564 4.895 ( -0.841 0.000 2.422) 2.564 5.008 ( -2.915 0.000 -2.256) 3.686 5.008 ( -2.915 0.000 2.256) 3.686 5.098 ( -0.080 0.000 -1.804) 1.805 5.098 ( -0.080 0.000 1.804) 1.805 5.196 ( 0.713 0.000 -0.461) 0.849 5.196 ( 0.713 0.000 0.461) 0.849 5.305 ( -5.541 0.000 -3.090) 6.345 5.305 ( -5.541 0.000 3.090) 6.345 5.468 ( 4.272 0.000 -1.269) 4.456 5.468 ( 4.272 0.000 1.269) 4.456 5.628 ( 7.235 0.000 -2.454) 7.640 5.628 ( 7.235 0.000 2.454) 7.640 5.744 ( 7.120 0.000 -1.279) 7.234 5.744 ( 7.120 0.000 1.279) 7.234 6.078 ( -1.753 0.000 -3.154) 3.608 6.078 ( -1.753 0.000 3.154) 3.608 ======================= Grid point 134 (45/63) ======================= q-point: ( 0.40 0.00 -0.50) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 2.11e-04 2.11e-04 2.11e-04 2.11e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 6.10e-05 6.10e-05 6.10e-05 6.10e-05 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 56 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.840 ( -1.075 0.000 -9.059) 9.123 0.840 ( -1.075 0.000 9.059) 9.123 1.070 ( 8.340 0.000 -10.549) 13.448 1.070 ( 8.340 0.000 10.549) 13.448 1.123 ( -0.566 0.000 -2.289) 2.358 1.123 ( -0.566 0.000 2.289) 2.358 1.346 ( -8.426 0.000 -5.819) 10.240 1.346 ( -8.426 0.000 5.819) 10.240 1.611 ( 10.049 0.000 -6.955) 12.221 1.611 ( 10.049 0.000 6.955) 12.221 1.900 ( 1.513 0.000 -1.323) 2.010 1.900 ( 1.513 0.000 1.323) 2.010 1.907 ( -2.298 0.000 -5.909) 6.340 1.907 ( -2.298 0.000 5.909) 6.340 2.023 ( -0.696 0.000 -1.054) 1.263 2.023 ( -0.696 0.000 1.054) 1.263 2.151 ( 8.173 0.000 -4.873) 9.516 2.151 ( 8.173 0.000 4.873) 9.516 2.358 ( -1.164 0.000 -5.203) 5.331 2.358 ( -1.164 0.000 5.203) 5.331 2.668 ( 4.527 0.000 -2.011) 4.953 2.668 ( 4.527 0.000 2.011) 4.953 2.749 ( -0.594 0.000 -1.630) 1.735 2.749 ( -0.594 0.000 1.630) 1.735 2.783 ( 2.202 0.000 -2.149) 3.077 2.783 ( 2.202 0.000 2.149) 3.077 2.856 ( -2.043 0.000 -1.872) 2.771 2.856 ( -2.043 0.000 1.872) 2.771 3.012 ( 0.028 0.000 -4.797) 4.797 3.012 ( 0.028 0.000 4.797) 4.797 3.139 ( -10.415 0.000 -2.932) 10.819 3.139 ( -10.415 0.000 2.932) 10.819 3.620 ( 2.144 0.000 -6.622) 6.960 3.620 ( 2.144 0.000 6.622) 6.960 3.711 ( -7.847 0.000 -9.951) 12.673 3.711 ( -7.847 0.000 9.951) 12.673 3.938 ( 0.061 0.000 -0.058) 0.084 3.938 ( 0.061 0.000 0.058) 0.084 3.945 ( 0.116 0.000 -0.059) 0.130 3.945 ( 0.116 0.000 0.059) 0.130 4.250 ( 0.155 0.000 -1.238) 1.247 4.250 ( 0.155 0.000 1.238) 1.247 4.289 ( -0.262 0.000 -1.026) 1.058 4.289 ( -0.262 0.000 1.026) 1.058 4.555 ( 0.897 0.000 -0.706) 1.141 4.555 ( 0.897 0.000 0.706) 1.141 4.577 ( 0.581 0.000 -2.630) 2.693 4.577 ( 0.581 0.000 2.630) 2.693 4.597 ( -0.591 0.000 -2.598) 2.664 4.597 ( -0.591 0.000 2.598) 2.664 4.658 ( -1.463 0.000 -1.112) 1.837 4.658 ( -1.463 0.000 1.112) 1.837 4.809 ( 2.514 0.000 -0.043) 2.514 4.809 ( 2.514 0.000 0.043) 2.514 4.892 ( -0.117 0.000 -2.268) 2.271 4.892 ( -0.117 0.000 2.268) 2.271 4.971 ( -0.468 0.000 -0.797) 0.924 4.971 ( -0.468 0.000 0.797) 0.924 5.104 ( 0.411 0.000 -1.131) 1.203 5.104 ( 0.411 0.000 1.131) 1.203 5.204 ( 0.329 0.000 -0.823) 0.887 5.204 ( 0.329 0.000 0.823) 0.887 5.231 ( -2.437 0.000 -1.212) 2.722 5.231 ( -2.437 0.000 1.212) 2.722 5.538 ( 2.553 0.000 -1.472) 2.947 5.538 ( 2.553 0.000 1.472) 2.947 5.693 ( 0.897 0.000 -2.076) 2.261 5.693 ( 0.897 0.000 2.076) 2.261 5.891 ( 6.750 0.000 -2.002) 7.041 5.891 ( 6.750 0.000 2.002) 7.041 6.036 ( -2.727 0.000 -3.245) 4.239 6.036 ( -2.727 0.000 3.245) 4.239 ======================= Grid point 140 (46/63) ======================= q-point: ( 0.00 0.08 -0.50) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 2.11e-04 2.11e-04 2.11e-04 2.11e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 6.10e-05 6.10e-05 6.10e-05 6.10e-05 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 54 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.717 ( 0.000 5.600 -2.198) 6.015 0.717 ( 0.000 5.600 2.198) 6.015 0.838 ( 0.000 5.564 -7.261) 9.147 0.838 ( 0.000 5.564 7.261) 9.147 1.299 ( 0.000 6.882 -8.425) 10.878 1.299 ( 0.000 6.882 8.425) 10.878 1.468 ( 0.000 14.417 -14.513) 20.457 1.468 ( 0.000 14.417 14.513) 20.457 1.627 ( 0.000 4.759 -3.923) 6.168 1.627 ( 0.000 4.759 3.923) 6.168 1.847 ( 0.000 2.110 -2.350) 3.158 1.847 ( 0.000 2.110 2.350) 3.158 1.892 ( 0.000 5.381 -1.874) 5.698 1.892 ( 0.000 5.381 1.874) 5.698 2.040 ( 0.000 0.864 -2.876) 3.003 2.040 ( 0.000 0.864 2.876) 3.003 2.149 ( 0.000 7.771 -1.807) 7.978 2.149 ( 0.000 7.771 1.807) 7.978 2.418 ( 0.000 4.019 -4.644) 6.141 2.418 ( 0.000 4.019 4.644) 6.141 2.546 ( 0.000 -0.803 -0.916) 1.218 2.546 ( 0.000 -0.803 0.916) 1.218 2.696 ( 0.000 2.614 -3.687) 4.519 2.696 ( 0.000 2.614 3.687) 4.519 2.842 ( 0.000 8.159 -4.374) 9.258 2.842 ( 0.000 8.159 4.374) 9.258 2.923 ( 0.000 2.210 -0.775) 2.342 2.923 ( 0.000 2.210 0.775) 2.342 3.027 ( 0.000 -0.892 -0.583) 1.066 3.027 ( 0.000 -0.892 0.583) 1.066 3.357 ( 0.000 -5.647 -6.768) 8.815 3.357 ( 0.000 -5.647 6.768) 8.815 3.623 ( 0.000 -4.847 -4.042) 6.311 3.623 ( 0.000 -4.847 4.042) 6.311 3.952 ( 0.000 -0.914 -9.770) 9.813 3.952 ( 0.000 -0.914 9.770) 9.813 4.027 ( 0.000 7.303 -0.895) 7.357 4.027 ( 0.000 7.303 0.895) 7.357 4.073 ( 0.000 6.500 -0.099) 6.501 4.073 ( 0.000 6.500 0.099) 6.501 4.321 ( 0.000 6.191 -3.409) 7.067 4.321 ( 0.000 6.191 3.409) 7.067 4.412 ( 0.000 7.173 -3.761) 8.099 4.412 ( 0.000 7.173 3.761) 8.099 4.492 ( 0.000 -0.225 -0.477) 0.527 4.492 ( 0.000 -0.225 0.477) 0.527 4.515 ( 0.000 -2.781 -1.151) 3.009 4.515 ( 0.000 -2.781 1.151) 3.009 4.615 ( 0.000 3.397 -2.534) 4.238 4.615 ( 0.000 3.397 2.534) 4.238 4.669 ( 0.000 3.942 -0.045) 3.942 4.669 ( 0.000 3.942 0.045) 3.942 4.748 ( 0.000 1.582 -0.018) 1.582 4.748 ( 0.000 1.582 0.018) 1.582 4.920 ( 0.000 0.909 -1.155) 1.470 4.920 ( 0.000 0.909 1.155) 1.470 5.033 ( 0.000 -0.657 -0.819) 1.050 5.033 ( 0.000 -0.657 0.819) 1.050 5.101 ( 0.000 -0.713 -1.941) 2.068 5.101 ( 0.000 -0.713 1.941) 2.068 5.221 ( 0.000 3.266 -0.595) 3.319 5.221 ( 0.000 3.266 0.595) 3.319 5.378 ( 0.000 -1.829 -2.282) 2.925 5.378 ( 0.000 -1.829 2.282) 2.925 5.417 ( 0.000 -2.130 -0.546) 2.199 5.417 ( 0.000 -2.130 0.546) 2.199 5.446 ( 0.000 -3.062 -3.905) 4.962 5.446 ( 0.000 -3.062 3.905) 4.962 5.636 ( 0.000 -3.832 -3.094) 4.925 5.636 ( 0.000 -3.832 3.094) 4.925 6.002 ( 0.000 -7.774 -1.304) 7.883 6.002 ( 0.000 -7.774 1.304) 7.883 ======================= Grid point 142 (47/63) ======================= q-point: ( 0.20 0.08 -0.50) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 2.11e-04 2.11e-04 2.11e-04 2.11e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 6.10e-05 6.10e-05 6.10e-05 6.10e-05 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 90 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.811 ( 5.679 3.314 -15.448) 16.789 0.811 ( 5.679 3.314 15.448) 16.789 0.979 ( 11.772 8.269 -11.909) 18.675 0.979 ( 11.772 8.269 11.909) 18.675 1.258 ( -2.252 6.852 -5.030) 8.793 1.258 ( -2.252 6.852 5.030) 8.793 1.450 ( -2.572 6.281 -5.882) 8.981 1.450 ( -2.572 6.281 5.882) 8.981 1.636 ( 3.295 12.026 -9.840) 15.885 1.636 ( 3.295 12.026 9.840) 15.885 1.868 ( 2.248 1.785 -4.201) 5.087 1.868 ( 2.248 1.785 4.201) 5.087 1.945 ( 3.505 4.283 -1.661) 5.778 1.945 ( 3.505 4.283 1.661) 5.778 2.044 ( 1.200 3.034 -2.875) 4.349 2.044 ( 1.200 3.034 2.875) 4.349 2.151 ( 0.511 7.116 -2.489) 7.556 2.151 ( 0.511 7.116 2.489) 7.556 2.412 ( -0.688 3.946 -4.796) 6.249 2.412 ( -0.688 3.946 4.796) 6.249 2.570 ( 2.689 -1.016 -2.159) 3.595 2.570 ( 2.689 -1.016 2.159) 3.595 2.716 ( 1.647 1.667 -2.452) 3.391 2.716 ( 1.647 1.667 2.452) 3.391 2.848 ( -0.242 4.561 -4.846) 6.659 2.848 ( -0.242 4.561 4.846) 6.659 2.913 ( -0.911 3.692 -1.267) 4.008 2.913 ( -0.911 3.692 1.267) 4.008 3.015 ( -0.510 -0.051 -1.151) 1.260 3.015 ( -0.510 -0.051 1.151) 1.260 3.328 ( -4.508 -1.800 -2.925) 5.667 3.328 ( -4.508 -1.800 2.925) 5.667 3.564 ( -3.735 -4.430 -0.357) 5.805 3.564 ( -3.735 -4.430 0.357) 5.805 3.858 ( -9.968 -2.225 -10.804) 14.867 3.858 ( -9.968 -2.225 10.804) 14.867 4.024 ( 0.254 7.449 -0.963) 7.515 4.024 ( 0.254 7.449 0.963) 7.515 4.053 ( -1.194 7.678 -0.984) 7.833 4.053 ( -1.194 7.678 0.984) 7.833 4.319 ( -0.016 6.314 -2.894) 6.945 4.319 ( -0.016 6.314 2.894) 6.945 4.380 ( -1.548 6.419 -2.599) 7.096 4.380 ( -1.548 6.419 2.599) 7.096 4.509 ( 0.817 -2.259 -1.546) 2.857 4.509 ( 0.817 -2.259 1.546) 2.857 4.564 ( 2.228 -1.538 -1.420) 3.057 4.564 ( 2.228 -1.538 1.420) 3.057 4.613 ( -0.040 2.552 -1.673) 3.052 4.613 ( -0.040 2.552 1.673) 3.052 4.693 ( 1.263 1.939 -1.285) 2.647 4.693 ( 1.263 1.939 1.285) 2.647 4.754 ( 2.036 2.016 -0.815) 2.979 4.754 ( 2.036 2.016 0.815) 2.979 4.907 ( -1.031 0.843 -2.136) 2.517 4.907 ( -1.031 0.843 2.136) 2.517 5.015 ( -2.014 0.608 -1.138) 2.392 5.015 ( -2.014 0.608 1.138) 2.392 5.089 ( -0.412 -0.916 -1.666) 1.946 5.089 ( -0.412 -0.916 1.666) 1.946 5.215 ( -0.662 1.240 -1.050) 1.754 5.215 ( -0.662 1.240 1.050) 1.754 5.298 ( -4.539 -0.036 -2.150) 5.023 5.298 ( -4.539 -0.036 2.150) 5.023 5.439 ( 4.009 -2.691 -1.075) 4.947 5.439 ( 4.009 -2.691 1.075) 4.947 5.589 ( 6.841 -3.580 -1.706) 7.908 5.589 ( 6.841 -3.580 1.706) 7.908 5.700 ( 6.783 -4.160 -1.405) 8.080 5.700 ( 6.783 -4.160 1.405) 8.080 5.987 ( -1.417 -7.658 -2.383) 8.144 5.987 ( -1.417 -7.658 2.383) 8.144 ======================= Grid point 144 (48/63) ======================= q-point: ( 0.40 0.08 -0.50) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 2.11e-04 2.11e-04 2.11e-04 2.11e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 6.10e-05 6.10e-05 6.10e-05 6.10e-05 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 90 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.887 ( 1.885 6.064 -5.980) 8.723 0.887 ( 1.885 6.064 5.980) 8.723 1.084 ( 1.757 6.319 -4.622) 8.024 1.084 ( 1.757 6.319 4.622) 8.024 1.281 ( 3.317 7.965 -7.508) 11.437 1.281 ( 3.317 7.965 7.508) 11.437 1.363 ( -5.715 5.027 -5.480) 9.379 1.363 ( -5.715 5.027 5.480) 9.379 1.762 ( 6.387 10.591 -3.278) 12.795 1.762 ( 6.387 10.591 3.278) 12.795 1.913 ( 1.048 1.422 -6.296) 6.539 1.913 ( 1.048 1.422 6.296) 6.539 1.978 ( 2.653 5.343 -2.236) 6.371 1.978 ( 2.653 5.343 2.236) 6.371 2.055 ( -2.060 6.132 -2.426) 6.909 2.055 ( -2.060 6.132 2.426) 6.909 2.222 ( 7.143 5.057 -4.080) 9.656 2.222 ( 7.143 5.057 4.080) 9.656 2.384 ( -2.705 2.570 -3.899) 5.397 2.384 ( -2.705 2.570 3.899) 5.397 2.637 ( 3.752 -1.508 -1.772) 4.415 2.637 ( 3.752 -1.508 1.772) 4.415 2.735 ( 0.139 0.643 -0.638) 0.917 2.735 ( 0.139 0.643 0.638) 0.917 2.816 ( -2.310 0.621 -0.738) 2.503 2.816 ( -2.310 0.621 0.738) 2.503 2.897 ( -0.738 2.711 -1.489) 3.179 2.897 ( -0.738 2.711 1.489) 3.179 3.040 ( 3.837 4.059 -1.943) 5.913 3.040 ( 3.837 4.059 1.943) 5.913 3.177 ( -10.030 4.148 -1.183) 10.918 3.177 ( -10.030 4.148 1.183) 10.918 3.558 ( 2.998 -5.167 -6.001) 8.467 3.558 ( 2.998 -5.167 6.001) 8.467 3.667 ( -8.886 -3.698 -8.877) 13.093 3.667 ( -8.886 -3.698 8.877) 13.093 4.027 ( -0.067 7.442 -0.534) 7.461 4.027 ( -0.067 7.442 0.534) 7.461 4.045 ( 0.094 7.991 -0.569) 8.012 4.045 ( 0.094 7.991 0.569) 8.012 4.322 ( 0.197 6.524 -1.468) 6.690 4.322 ( 0.197 6.524 1.468) 6.690 4.362 ( -0.522 5.924 -1.400) 6.109 4.362 ( -0.522 5.924 1.400) 6.109 4.526 ( 0.890 -2.228 -1.085) 2.633 4.526 ( 0.890 -2.228 1.085) 2.633 4.569 ( -0.746 -1.897 -0.365) 2.071 4.569 ( -0.746 -1.897 0.365) 2.071 4.619 ( 0.366 2.989 -0.693) 3.090 4.619 ( 0.366 2.989 0.693) 3.090 4.685 ( -0.815 1.765 -0.413) 1.987 4.685 ( -0.815 1.765 0.413) 1.987 4.816 ( 2.894 0.682 -0.412) 3.002 4.816 ( 2.894 0.682 0.412) 3.002 4.886 ( -1.460 -0.617 -1.614) 2.262 4.886 ( -1.460 -0.617 1.614) 2.262 4.988 ( -0.388 1.703 -0.430) 1.799 4.988 ( -0.388 1.703 0.430) 1.799 5.089 ( 0.110 -1.492 -0.923) 1.758 5.089 ( 0.110 -1.492 0.923) 1.758 5.198 ( -0.916 -1.031 -1.305) 1.899 5.198 ( -0.916 -1.031 1.305) 1.899 5.248 ( -1.112 2.152 -0.305) 2.441 5.248 ( -1.112 2.152 0.305) 2.441 5.506 ( 2.453 -3.004 -1.244) 4.073 5.506 ( 2.453 -3.004 1.244) 4.073 5.652 ( 0.963 -3.869 -1.894) 4.414 5.652 ( 0.963 -3.869 1.894) 4.414 5.837 ( 6.158 -4.840 -1.987) 8.081 5.837 ( 6.158 -4.840 1.987) 8.081 5.954 ( -2.233 -7.264 -2.968) 8.159 5.954 ( -2.233 -7.264 2.968) 8.159 ======================= Grid point 150 (49/63) ======================= q-point: ( 0.00 0.17 -0.50) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 2.11e-04 2.11e-04 2.11e-04 2.11e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 6.10e-05 6.10e-05 6.10e-05 6.10e-05 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 57 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.926 ( 0.000 14.720 -1.900) 14.843 0.926 ( 0.000 14.720 1.900) 14.843 1.043 ( 0.000 12.616 -0.365) 12.622 1.043 ( 0.000 12.616 0.365) 12.622 1.469 ( 0.000 10.928 -4.255) 11.727 1.469 ( 0.000 10.928 4.255) 11.727 1.627 ( 0.000 5.135 -0.244) 5.140 1.627 ( 0.000 5.135 0.244) 5.140 1.875 ( 0.000 12.019 -3.001) 12.388 1.875 ( 0.000 12.019 3.001) 12.388 1.931 ( 0.000 6.688 -1.729) 6.907 1.931 ( 0.000 6.688 1.729) 6.907 2.036 ( 0.000 5.340 -3.870) 6.595 2.036 ( 0.000 5.340 3.870) 6.595 2.078 ( 0.000 5.225 -5.078) 7.287 2.078 ( 0.000 5.225 5.078) 7.287 2.339 ( 0.000 10.039 -2.072) 10.251 2.339 ( 0.000 10.039 2.072) 10.251 2.525 ( 0.000 6.386 -0.690) 6.423 2.525 ( 0.000 6.386 0.690) 6.423 2.530 ( 0.000 -0.515 -0.889) 1.027 2.530 ( 0.000 -0.515 0.889) 1.027 2.766 ( 0.000 2.765 -0.342) 2.786 2.766 ( 0.000 2.765 0.342) 2.786 2.944 ( 0.000 4.970 -1.554) 5.207 2.944 ( 0.000 4.970 1.554) 5.207 2.994 ( 0.000 1.126 -0.508) 1.236 2.994 ( 0.000 1.126 0.508) 1.236 3.093 ( 0.000 6.744 -4.330) 8.015 3.093 ( 0.000 6.744 4.330) 8.015 3.236 ( 0.000 -3.763 -4.547) 5.902 3.236 ( 0.000 -3.763 4.547) 5.902 3.579 ( 0.000 0.321 -0.687) 0.758 3.579 ( 0.000 0.321 0.687) 0.758 3.924 ( 0.000 -1.519 -8.375) 8.512 3.924 ( 0.000 -1.519 8.375) 8.512 4.186 ( 0.000 6.834 -1.141) 6.928 4.186 ( 0.000 6.834 1.141) 6.928 4.207 ( 0.000 5.982 -0.463) 5.999 4.207 ( 0.000 5.982 0.463) 5.999 4.422 ( 0.000 -0.966 -0.812) 1.263 4.422 ( 0.000 -0.966 0.812) 1.263 4.439 ( 0.000 -3.518 -0.883) 3.627 4.439 ( 0.000 -3.518 0.883) 3.627 4.490 ( 0.000 7.091 -2.865) 7.648 4.490 ( 0.000 7.091 2.865) 7.648 4.566 ( 0.000 3.392 -0.307) 3.406 4.566 ( 0.000 3.392 0.307) 3.406 4.678 ( 0.000 4.117 -0.942) 4.223 4.678 ( 0.000 4.117 0.942) 4.223 4.714 ( 0.000 0.697 -0.758) 1.030 4.714 ( 0.000 0.697 0.758) 1.030 4.821 ( 0.000 4.941 -0.935) 5.029 4.821 ( 0.000 4.941 0.935) 5.029 4.940 ( 0.000 1.124 -1.516) 1.887 4.940 ( 0.000 1.124 1.516) 1.887 5.011 ( 0.000 -1.660 -0.870) 1.874 5.011 ( 0.000 -1.660 0.870) 1.874 5.079 ( 0.000 -1.752 -1.294) 2.178 5.079 ( 0.000 -1.752 1.294) 2.178 5.256 ( 0.000 -1.090 -3.628) 3.788 5.256 ( 0.000 -1.090 3.628) 3.788 5.317 ( 0.000 -3.950 -1.613) 4.267 5.317 ( 0.000 -3.950 1.613) 4.267 5.342 ( 0.000 -3.217 -1.525) 3.560 5.342 ( 0.000 -3.217 1.525) 3.560 5.425 ( 0.000 0.413 -2.531) 2.564 5.425 ( 0.000 0.413 2.531) 2.564 5.536 ( 0.000 -5.550 -2.690) 6.167 5.536 ( 0.000 -5.550 2.690) 6.167 5.851 ( 0.000 -5.952 -3.792) 7.058 5.851 ( 0.000 -5.952 3.792) 7.058 ======================= Grid point 152 (50/63) ======================= q-point: ( 0.20 0.17 -0.50) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 2.11e-04 2.11e-04 2.11e-04 2.11e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 6.10e-05 6.10e-05 6.10e-05 6.10e-05 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 91 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.012 ( 5.992 15.584 -5.670) 17.633 1.012 ( 5.992 15.584 5.670) 17.633 1.188 ( 13.611 10.927 -6.896) 18.768 1.188 ( 13.611 10.927 6.896) 18.768 1.422 ( -4.049 10.227 -4.247) 11.791 1.422 ( -4.049 10.227 4.247) 11.791 1.590 ( -2.880 8.011 -2.217) 8.797 1.590 ( -2.880 8.011 2.217) 8.797 1.889 ( 1.888 9.756 -1.671) 10.077 1.889 ( 1.888 9.756 1.671) 10.077 1.939 ( 0.671 5.554 -2.679) 6.203 1.939 ( 0.671 5.554 2.679) 6.203 2.040 ( 0.443 3.584 -2.937) 4.655 2.040 ( 0.443 3.584 2.937) 4.655 2.147 ( 6.410 6.604 -2.402) 9.512 2.147 ( 6.410 6.604 2.402) 9.512 2.329 ( -0.936 9.550 -1.432) 9.702 2.329 ( -0.936 9.550 1.432) 9.702 2.498 ( -2.098 3.647 -0.652) 4.257 2.498 ( -2.098 3.647 0.652) 4.257 2.566 ( 3.113 1.219 -0.384) 3.366 2.566 ( 3.113 1.219 0.384) 3.366 2.777 ( 0.678 3.186 -3.255) 4.605 2.777 ( 0.678 3.186 3.255) 4.605 2.911 ( -2.303 4.398 -3.179) 5.895 2.911 ( -2.303 4.398 3.179) 5.895 2.977 ( -2.399 2.291 -1.481) 3.633 2.977 ( -2.399 2.291 1.481) 3.633 3.120 ( 2.591 8.155 -3.173) 9.126 3.120 ( 2.591 8.155 3.173) 9.126 3.268 ( 3.209 -3.242 -4.175) 6.184 3.268 ( 3.209 -3.242 4.175) 6.184 3.517 ( -6.018 0.273 -1.444) 6.195 3.517 ( -6.018 0.273 1.444) 6.195 3.815 ( -11.208 -1.739 -7.674) 13.695 3.815 ( -11.208 -1.739 7.674) 13.695 4.187 ( 0.199 7.224 -1.097) 7.309 4.187 ( 0.199 7.224 1.097) 7.309 4.200 ( -0.252 6.359 -0.737) 6.406 4.200 ( -0.252 6.359 0.737) 6.406 4.417 ( -0.274 -2.853 -1.100) 3.070 4.417 ( -0.274 -2.853 1.100) 3.070 4.446 ( 0.508 0.601 -0.834) 1.147 4.446 ( 0.508 0.601 0.834) 1.147 4.500 ( 0.871 5.162 -2.572) 5.833 4.500 ( 0.871 5.162 2.572) 5.833 4.564 ( -0.554 1.582 -0.670) 1.805 4.564 ( -0.554 1.582 0.670) 1.805 4.676 ( 0.279 4.442 -1.194) 4.608 4.676 ( 0.279 4.442 1.194) 4.608 4.720 ( 0.434 0.637 -0.754) 1.078 4.720 ( 0.434 0.637 0.754) 1.078 4.816 ( -0.233 3.849 -1.068) 4.002 4.816 ( -0.233 3.849 1.068) 4.002 4.924 ( -1.591 1.157 -2.317) 3.040 4.924 ( -1.591 1.157 2.317) 3.040 5.016 ( 0.263 -1.334 -0.603) 1.488 5.016 ( 0.263 -1.334 0.603) 1.488 5.064 ( -0.963 -1.191 -1.118) 1.896 5.064 ( -0.963 -1.191 1.118) 1.896 5.204 ( -2.770 -1.805 -2.419) 4.097 5.204 ( -2.770 -1.805 2.419) 4.097 5.331 ( 0.158 1.921 -0.739) 2.065 5.331 ( 0.158 1.921 0.739) 2.065 5.374 ( 2.044 -2.902 -1.647) 3.913 5.374 ( 2.044 -2.902 1.647) 3.913 5.501 ( 5.480 -4.537 -1.102) 7.199 5.501 ( 5.480 -4.537 1.102) 7.199 5.590 ( 6.148 -6.103 -1.079) 8.730 5.590 ( 6.148 -6.103 1.079) 8.730 5.835 ( -1.574 -6.130 -3.975) 7.474 5.835 ( -1.574 -6.130 3.975) 7.474 ======================= Grid point 154 (51/63) ======================= q-point: ( 0.40 0.17 -0.50) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 2.11e-04 2.11e-04 2.11e-04 2.11e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 6.10e-05 6.10e-05 6.10e-05 6.10e-05 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 91 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.115 ( 4.234 15.670 -1.780) 16.329 1.115 ( 4.234 15.670 1.780) 16.329 1.298 ( -1.445 13.199 -3.197) 13.658 1.298 ( -1.445 13.199 3.197) 13.658 1.416 ( 1.743 7.651 -4.870) 9.236 1.416 ( 1.743 7.651 4.870) 9.236 1.556 ( -0.107 11.522 -1.820) 11.666 1.556 ( -0.107 11.522 1.820) 11.666 1.928 ( 1.233 5.907 -1.506) 6.219 1.928 ( 1.233 5.907 1.506) 6.219 1.954 ( 0.397 3.445 -4.281) 5.509 1.954 ( 0.397 3.445 4.281) 5.509 2.095 ( 5.636 4.746 -3.099) 7.993 2.095 ( 5.636 4.746 3.099) 7.993 2.231 ( 0.362 6.860 -1.539) 7.040 2.231 ( 0.362 6.860 1.539) 7.040 2.330 ( 2.181 5.456 -1.018) 5.963 2.330 ( 2.181 5.456 1.018) 5.963 2.453 ( -2.474 4.224 -0.944) 4.985 2.453 ( -2.474 4.224 0.944) 4.985 2.641 ( 4.849 1.899 -1.346) 5.379 2.641 ( 4.849 1.899 1.346) 5.379 2.762 ( -2.902 1.994 -2.650) 4.407 2.762 ( -2.902 1.994 2.650) 4.407 2.890 ( 0.282 4.937 -3.643) 6.143 2.890 ( 0.282 4.937 3.643) 6.143 2.921 ( -2.933 4.008 -2.703) 5.654 2.921 ( -2.933 4.008 2.703) 5.654 3.183 ( 4.752 8.048 -1.307) 9.437 3.183 ( 4.752 8.048 1.307) 9.437 3.291 ( -4.508 6.340 -1.255) 7.880 3.291 ( -4.508 6.340 1.255) 7.880 3.442 ( 2.590 -5.553 -5.288) 8.093 3.442 ( 2.590 -5.553 5.288) 8.093 3.588 ( -11.416 -3.279 -6.400) 13.492 3.588 ( -11.416 -3.279 6.400) 13.492 4.189 ( 0.006 7.704 -0.478) 7.718 4.189 ( 0.006 7.704 0.478) 7.718 4.204 ( 0.388 6.781 -0.365) 6.802 4.204 ( 0.388 6.781 0.365) 6.802 4.414 ( -0.072 -2.696 -0.492) 2.742 4.414 ( -0.072 -2.696 0.492) 2.742 4.455 ( 0.357 2.047 -0.489) 2.135 4.455 ( 0.357 2.047 0.489) 2.135 4.518 ( 1.132 3.322 -2.165) 4.124 4.518 ( 1.132 3.322 2.165) 4.124 4.542 ( -1.505 1.239 -1.349) 2.371 4.542 ( -1.505 1.239 1.349) 2.371 4.691 ( 0.996 4.309 -1.162) 4.573 4.691 ( 0.996 4.309 1.162) 4.573 4.718 ( -0.704 1.709 -0.321) 1.876 4.718 ( -0.704 1.709 0.321) 1.876 4.830 ( 1.789 0.248 -1.365) 2.264 4.830 ( 1.789 0.248 1.365) 2.264 4.886 ( -2.291 1.570 -2.063) 3.460 4.886 ( -2.291 1.570 2.063) 3.460 5.024 ( 0.712 0.555 -0.076) 0.906 5.024 ( 0.712 0.555 0.076) 0.906 5.049 ( -0.838 -1.495 -0.224) 1.728 5.049 ( -0.838 -1.495 0.224) 1.728 5.170 ( -0.958 -1.262 -0.844) 1.795 5.170 ( -0.958 -1.262 0.844) 1.795 5.314 ( -0.798 3.836 -0.256) 3.927 5.314 ( -0.798 3.836 0.256) 3.927 5.429 ( 2.281 -4.186 -0.742) 4.824 5.429 ( 2.281 -4.186 0.742) 4.824 5.552 ( 0.917 -5.463 -1.611) 5.769 5.552 ( 0.917 -5.463 1.611) 5.769 5.719 ( 6.158 -6.507 -2.836) 9.397 5.719 ( 6.158 -6.507 2.836) 9.397 5.797 ( -2.718 -6.577 -3.992) 8.160 5.797 ( -2.718 -6.577 3.992) 8.160 ======================= Grid point 160 (52/63) ======================= q-point: ( 0.00 0.25 -0.50) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 2.11e-04 2.11e-04 2.11e-04 2.11e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 6.10e-05 6.10e-05 6.10e-05 6.10e-05 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 54 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.209 ( 0.000 11.323 -1.896) 11.481 1.209 ( 0.000 11.323 1.896) 11.481 1.354 ( 0.000 18.049 -0.684) 18.062 1.354 ( 0.000 18.049 0.684) 18.062 1.726 ( 0.000 13.391 -0.025) 13.391 1.726 ( 0.000 13.391 0.025) 13.391 1.764 ( 0.000 8.401 -0.498) 8.416 1.764 ( 0.000 8.401 0.498) 8.416 2.039 ( 0.000 4.438 -1.622) 4.725 2.039 ( 0.000 4.438 1.622) 4.725 2.078 ( 0.000 4.996 -6.887) 8.509 2.078 ( 0.000 4.996 6.887) 8.509 2.086 ( 0.000 5.478 -3.828) 6.683 2.086 ( 0.000 5.478 3.828) 6.683 2.208 ( 0.000 4.383 -3.710) 5.742 2.208 ( 0.000 4.383 3.710) 5.742 2.461 ( 0.000 0.753 -1.525) 1.700 2.461 ( 0.000 0.753 1.525) 1.700 2.541 ( 0.000 2.377 -0.582) 2.447 2.541 ( 0.000 2.377 0.582) 2.447 2.655 ( 0.000 3.505 -3.509) 4.960 2.655 ( 0.000 3.505 3.509) 4.960 2.736 ( 0.000 -6.175 -3.514) 7.105 2.736 ( 0.000 -6.175 3.514) 7.105 2.978 ( 0.000 0.038 -2.949) 2.949 2.978 ( 0.000 0.038 2.949) 2.949 3.124 ( 0.000 5.922 -3.128) 6.697 3.124 ( 0.000 5.922 3.128) 6.697 3.205 ( 0.000 12.540 -7.837) 14.788 3.205 ( 0.000 12.540 7.837) 14.788 3.279 ( 0.000 3.637 -4.648) 5.902 3.279 ( 0.000 3.637 4.648) 5.902 3.626 ( 0.000 3.836 -4.633) 6.015 3.626 ( 0.000 3.836 4.633) 6.015 3.896 ( 0.000 -1.013 -1.041) 1.453 3.896 ( 0.000 -1.013 1.041) 1.453 4.249 ( 0.000 -0.131 -0.512) 0.529 4.249 ( 0.000 -0.131 0.512) 0.529 4.272 ( 0.000 -0.708 -0.720) 1.010 4.272 ( 0.000 -0.708 0.720) 1.010 4.407 ( 0.000 1.322 -0.026) 1.322 4.407 ( 0.000 1.322 0.026) 1.322 4.417 ( 0.000 1.770 -0.037) 1.771 4.417 ( 0.000 1.770 0.037) 1.771 4.585 ( 0.000 -0.200 -1.428) 1.442 4.585 ( 0.000 -0.200 1.428) 1.442 4.637 ( 0.000 5.941 -1.948) 6.252 4.637 ( 0.000 5.941 1.948) 6.252 4.705 ( 0.000 -1.508 -0.281) 1.534 4.705 ( 0.000 -1.508 0.281) 1.534 4.793 ( 0.000 5.891 -0.872) 5.955 4.793 ( 0.000 5.891 0.872) 5.955 4.908 ( 0.000 2.827 -0.708) 2.914 4.908 ( 0.000 2.827 0.708) 2.914 4.955 ( 0.000 -1.870 -1.119) 2.179 4.955 ( 0.000 -1.870 1.119) 2.179 4.978 ( 0.000 1.547 -2.352) 2.816 4.978 ( 0.000 1.547 2.352) 2.816 5.036 ( 0.000 -1.403 -0.004) 1.403 5.036 ( 0.000 -1.403 0.004) 1.403 5.209 ( 0.000 -1.819 -2.350) 2.971 5.209 ( 0.000 -1.819 2.350) 2.971 5.259 ( 0.000 -2.678 -1.222) 2.944 5.259 ( 0.000 -2.678 1.222) 2.944 5.302 ( 0.000 -0.859 -0.380) 0.939 5.302 ( 0.000 -0.859 0.380) 0.939 5.411 ( 0.000 -3.457 -0.111) 3.459 5.411 ( 0.000 -3.457 0.111) 3.459 5.457 ( 0.000 -0.121 -1.008) 1.016 5.457 ( 0.000 -0.121 1.008) 1.016 5.769 ( 0.000 -2.657 -7.351) 7.817 5.769 ( 0.000 -2.657 7.351) 7.817 ======================= Grid point 162 (53/63) ======================= q-point: ( 0.20 0.25 -0.50) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 2.11e-04 2.11e-04 2.11e-04 2.11e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 6.10e-05 6.10e-05 6.10e-05 6.10e-05 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 90 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.365 ( 10.269 15.337 -2.466) 18.622 1.365 ( 10.269 15.337 2.466) 18.622 1.404 ( 8.205 12.566 -1.304) 15.064 1.404 ( 8.205 12.566 1.304) 15.064 1.653 ( -4.991 11.692 -1.437) 12.794 1.653 ( -4.991 11.692 1.437) 12.794 1.793 ( 1.008 11.588 -1.144) 11.688 1.793 ( 1.008 11.588 1.144) 11.688 2.024 ( -1.038 4.005 -2.362) 4.764 2.024 ( -1.038 4.005 2.362) 4.764 2.073 ( -0.534 5.721 -5.436) 7.910 2.073 ( -0.534 5.721 5.436) 7.910 2.101 ( 1.639 4.761 -2.966) 5.844 2.101 ( 1.639 4.761 2.966) 5.844 2.249 ( 3.792 3.305 -3.086) 5.901 2.249 ( 3.792 3.305 3.086) 5.901 2.428 ( -3.021 -0.481 -1.826) 3.562 2.428 ( -3.021 -0.481 1.826) 3.562 2.557 ( 0.963 2.723 -1.603) 3.304 2.557 ( 0.963 2.723 1.603) 3.304 2.610 ( -1.654 0.958 -2.966) 3.529 2.610 ( -1.654 0.958 2.966) 3.529 2.810 ( 4.902 -1.345 -4.107) 6.535 2.810 ( 4.902 -1.345 4.107) 6.535 2.948 ( -2.867 -0.293 -3.145) 4.265 2.948 ( -2.867 -0.293 3.145) 4.265 3.113 ( -1.284 6.126 -4.322) 7.606 3.113 ( -1.284 6.126 4.322) 7.606 3.252 ( 3.800 8.408 -4.313) 10.186 3.252 ( 3.800 8.408 4.313) 10.186 3.288 ( 2.084 5.250 -1.792) 5.926 3.288 ( 2.084 5.250 1.792) 5.926 3.568 ( -6.067 4.262 -4.908) 8.891 3.568 ( -6.067 4.262 4.908) 8.891 3.797 ( -10.063 0.487 -1.784) 10.231 3.797 ( -10.063 0.487 1.784) 10.231 4.262 ( 1.024 -0.023 -0.801) 1.301 4.262 ( 1.024 -0.023 0.801) 1.301 4.279 ( 1.432 -0.105 -0.399) 1.490 4.279 ( 1.432 -0.105 0.399) 1.490 4.377 ( -1.993 0.968 -0.613) 2.299 4.377 ( -1.993 0.968 0.613) 2.299 4.421 ( -0.411 0.285 -0.455) 0.676 4.421 ( -0.411 0.285 0.455) 0.676 4.572 ( -1.176 -0.433 -0.944) 1.569 4.572 ( -1.176 -0.433 0.944) 1.569 4.625 ( -1.038 4.062 -1.849) 4.582 4.625 ( -1.038 4.062 1.849) 4.582 4.724 ( 1.892 0.608 -0.710) 2.111 4.724 ( 1.892 0.608 0.710) 2.111 4.796 ( 0.365 6.121 -0.848) 6.190 4.796 ( 0.365 6.121 0.848) 6.190 4.882 ( -2.255 2.329 -0.108) 3.243 4.882 ( -2.255 2.329 0.108) 3.243 4.955 ( -1.085 -0.441 -1.441) 1.857 4.955 ( -1.085 -0.441 1.441) 1.857 4.973 ( 0.874 0.840 -0.361) 1.265 4.973 ( 0.874 0.840 0.361) 1.265 5.048 ( 0.766 -0.443 -0.747) 1.158 5.048 ( 0.766 -0.443 0.747) 1.158 5.179 ( -1.626 -0.623 -0.840) 1.933 5.179 ( -1.626 -0.623 0.840) 1.933 5.289 ( 2.940 -3.352 -1.068) 4.585 5.289 ( 2.940 -3.352 1.068) 4.585 5.369 ( 2.246 -1.298 -1.296) 2.900 5.369 ( 2.246 -1.298 1.296) 2.900 5.432 ( 2.545 -1.767 -0.749) 3.188 5.432 ( 2.545 -1.767 0.749) 3.188 5.490 ( 4.583 -2.586 -1.055) 5.367 5.490 ( 4.583 -2.586 1.055) 5.367 5.751 ( -1.867 -2.694 -6.703) 7.461 5.751 ( -1.867 -2.694 6.703) 7.461 ======================= Grid point 164 (54/63) ======================= q-point: ( 0.40 0.25 -0.50) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 2.11e-04 2.11e-04 2.11e-04 2.11e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 6.10e-05 6.10e-05 6.10e-05 6.10e-05 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 90 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.464 ( 3.719 17.222 -0.848) 17.640 1.464 ( 3.719 17.222 0.848) 17.640 1.558 ( 0.561 11.349 -1.125) 11.419 1.558 ( 0.561 11.349 1.125) 11.419 1.603 ( 1.148 10.574 -4.093) 11.396 1.603 ( 1.148 10.574 4.093) 11.396 1.805 ( 0.707 12.578 -0.253) 12.601 1.805 ( 0.707 12.578 0.253) 12.601 2.023 ( 0.790 3.842 -3.148) 5.029 2.023 ( 0.790 3.842 3.148) 5.029 2.061 ( -0.639 6.559 -2.777) 7.151 2.061 ( -0.639 6.559 2.777) 7.151 2.156 ( 3.891 2.174 -0.459) 4.481 2.156 ( 3.891 2.174 0.459) 4.481 2.306 ( 1.075 1.874 -1.981) 2.931 2.306 ( 1.075 1.874 1.981) 2.931 2.381 ( -1.060 0.018 -1.538) 1.868 2.381 ( -1.060 0.018 1.538) 1.868 2.536 ( -1.681 3.362 -1.420) 4.018 2.536 ( -1.681 3.362 1.420) 4.018 2.667 ( 6.995 -0.094 -1.595) 7.175 2.667 ( 6.995 -0.094 1.595) 7.175 2.812 ( -6.460 1.390 -1.630) 6.806 2.812 ( -6.460 1.390 1.630) 6.806 2.933 ( 2.214 0.676 -0.274) 2.331 2.933 ( 2.214 0.676 0.274) 2.331 3.078 ( -2.012 3.380 -2.598) 4.714 3.078 ( -2.012 3.380 2.598) 4.714 3.300 ( 3.116 3.230 -2.361) 5.071 3.300 ( 3.116 3.230 2.361) 5.071 3.380 ( 2.471 1.557 -3.660) 4.683 3.380 ( 2.471 1.557 3.660) 4.683 3.446 ( -1.859 9.594 -2.142) 10.005 3.446 ( -1.859 9.594 2.142) 10.005 3.589 ( -11.010 5.142 -1.247) 12.216 3.589 ( -11.010 5.142 1.247) 12.216 4.283 ( 1.096 0.365 -0.422) 1.230 4.283 ( 1.096 0.365 0.422) 1.230 4.315 ( 1.486 1.479 -0.527) 2.162 4.315 ( 1.486 1.479 0.527) 2.162 4.347 ( -0.940 -0.125 -0.495) 1.070 4.347 ( -0.940 -0.125 0.495) 1.070 4.404 ( -1.050 -2.129 -0.513) 2.429 4.404 ( -1.050 -2.129 0.513) 2.429 4.552 ( -0.755 -0.778 -0.301) 1.125 4.552 ( -0.755 -0.778 0.301) 1.125 4.610 ( -0.469 2.603 -0.718) 2.741 4.610 ( -0.469 2.603 0.718) 2.741 4.761 ( 1.628 2.946 -1.337) 3.621 4.761 ( 1.628 2.946 1.337) 3.621 4.804 ( 0.187 5.724 -0.750) 5.776 4.804 ( 0.187 5.724 0.750) 5.776 4.846 ( -1.171 2.270 -0.800) 2.677 4.846 ( -1.171 2.270 0.800) 2.677 4.932 ( -0.937 1.461 -0.780) 1.902 4.932 ( -0.937 1.461 0.780) 1.902 4.998 ( 1.250 -0.298 -0.271) 1.314 4.998 ( 1.250 -0.298 0.271) 1.314 5.051 ( -0.414 0.050 -0.424) 0.595 5.051 ( -0.414 0.050 0.424) 0.595 5.158 ( -0.605 -0.062 -0.244) 0.655 5.158 ( -0.605 -0.062 0.244) 0.655 5.327 ( 0.695 -3.551 -0.399) 3.640 5.327 ( 0.695 -3.551 0.399) 3.640 5.400 ( 1.809 1.637 -1.222) 2.729 5.400 ( 1.809 1.637 1.222) 2.729 5.453 ( 0.114 -3.571 -1.619) 3.923 5.453 ( 0.114 -3.571 1.619) 3.923 5.596 ( 4.613 -4.705 -2.843) 7.177 5.596 ( 4.613 -4.705 2.843) 7.177 5.711 ( -2.034 -2.528 -4.303) 5.390 5.711 ( -2.034 -2.528 4.303) 5.390 ======================= Grid point 170 (55/63) ======================= q-point: ( 0.00 0.33 -0.50) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 2.11e-04 2.11e-04 2.11e-04 2.11e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 6.10e-05 6.10e-05 6.10e-05 6.10e-05 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 57 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.394 ( 0.000 7.200 -0.322) 7.207 1.394 ( 0.000 7.200 0.322) 7.207 1.704 ( 0.000 14.951 -4.150) 15.517 1.704 ( 0.000 14.951 4.150) 15.517 1.937 ( 0.000 7.200 -0.234) 7.204 1.937 ( 0.000 7.200 0.234) 7.204 1.955 ( 0.000 6.950 -1.530) 7.117 1.955 ( 0.000 6.950 1.530) 7.117 2.097 ( 0.000 1.942 -4.267) 4.688 2.097 ( 0.000 1.942 4.267) 4.688 2.124 ( 0.000 4.704 -0.288) 4.713 2.124 ( 0.000 4.704 0.288) 4.713 2.243 ( 0.000 3.450 -1.485) 3.756 2.243 ( 0.000 3.450 1.485) 3.756 2.297 ( 0.000 6.967 -2.265) 7.326 2.297 ( 0.000 6.967 2.265) 7.326 2.412 ( 0.000 -4.883 -1.420) 5.085 2.412 ( 0.000 -4.883 1.420) 5.085 2.544 ( 0.000 -3.347 -5.769) 6.670 2.544 ( 0.000 -3.347 5.769) 6.670 2.614 ( 0.000 0.672 -3.402) 3.468 2.614 ( 0.000 0.672 3.402) 3.468 2.701 ( 0.000 0.513 -2.415) 2.469 2.701 ( 0.000 0.513 2.415) 2.469 3.004 ( 0.000 1.431 -1.424) 2.019 3.004 ( 0.000 1.431 1.424) 2.019 3.135 ( 0.000 -2.857 -7.390) 7.923 3.135 ( 0.000 -2.857 7.390) 7.923 3.275 ( 0.000 -2.559 -5.998) 6.521 3.275 ( 0.000 -2.559 5.998) 6.521 3.487 ( 0.000 3.856 -5.200) 6.473 3.487 ( 0.000 3.856 5.200) 6.473 3.733 ( 0.000 8.740 -7.448) 11.483 3.733 ( 0.000 8.740 7.448) 11.483 3.936 ( 0.000 7.381 -5.330) 9.104 3.936 ( 0.000 7.381 5.330) 9.104 4.213 ( 0.000 -3.604 -0.700) 3.671 4.213 ( 0.000 -3.604 0.700) 3.671 4.277 ( 0.000 3.889 -0.529) 3.925 4.277 ( 0.000 3.889 0.529) 3.925 4.434 ( 0.000 -0.469 -0.034) 0.470 4.434 ( 0.000 -0.469 0.034) 0.470 4.462 ( 0.000 1.976 -1.086) 2.255 4.462 ( 0.000 1.976 1.086) 2.255 4.563 ( 0.000 -1.123 -0.648) 1.296 4.563 ( 0.000 -1.123 0.648) 1.296 4.687 ( 0.000 1.336 -3.973) 4.192 4.687 ( 0.000 1.336 3.973) 4.192 4.724 ( 0.000 2.434 -1.668) 2.951 4.724 ( 0.000 2.434 1.668) 2.951 4.889 ( 0.000 3.534 -2.692) 4.442 4.889 ( 0.000 3.534 2.692) 4.442 4.934 ( 0.000 1.834 -2.000) 2.713 4.934 ( 0.000 1.834 2.000) 2.713 4.970 ( 0.000 1.169 -1.628) 2.004 4.970 ( 0.000 1.169 1.628) 2.004 5.015 ( 0.000 1.851 -1.846) 2.614 5.015 ( 0.000 1.851 1.846) 2.614 5.031 ( 0.000 0.513 -0.073) 0.518 5.031 ( 0.000 0.513 0.073) 0.518 5.178 ( 0.000 -1.578 -0.220) 1.593 5.178 ( 0.000 -1.578 0.220) 1.593 5.210 ( 0.000 -1.820 -0.131) 1.825 5.210 ( 0.000 -1.820 0.131) 1.825 5.284 ( 0.000 -1.377 -0.450) 1.449 5.284 ( 0.000 -1.377 0.450) 1.449 5.347 ( 0.000 -1.949 -0.880) 2.138 5.347 ( 0.000 -1.949 0.880) 2.138 5.483 ( 0.000 1.699 -1.957) 2.592 5.483 ( 0.000 1.699 1.957) 2.592 5.717 ( 0.000 -3.013 -6.683) 7.330 5.717 ( 0.000 -3.013 6.683) 7.330 ======================= Grid point 172 (56/63) ======================= q-point: ( 0.20 0.33 -0.50) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 2.11e-04 2.11e-04 2.11e-04 2.11e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 6.10e-05 6.10e-05 6.10e-05 6.10e-05 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 91 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.549 ( 13.679 6.730 -0.687) 15.261 1.549 ( 13.679 6.730 0.687) 15.261 1.722 ( 1.922 13.691 -3.853) 14.352 1.722 ( 1.922 13.691 3.853) 14.352 1.882 ( -3.763 10.375 -1.268) 11.109 1.882 ( -3.763 10.375 1.268) 11.109 1.973 ( 0.967 3.471 -3.329) 4.906 1.973 ( 0.967 3.471 3.329) 4.906 2.086 ( -0.962 1.281 -2.821) 3.244 2.086 ( -0.962 1.281 2.821) 3.244 2.142 ( 1.741 7.106 -1.595) 7.488 2.142 ( 1.741 7.106 1.595) 7.488 2.261 ( 0.702 4.881 -2.083) 5.353 2.261 ( 0.702 4.881 2.083) 5.353 2.311 ( 2.112 4.389 -2.188) 5.340 2.311 ( 2.112 4.389 2.188) 5.340 2.376 ( -2.471 -2.185 -5.215) 6.171 2.376 ( -2.471 -2.185 5.215) 6.171 2.553 ( 1.216 -2.325 -3.654) 4.499 2.553 ( 1.216 -2.325 3.654) 4.499 2.632 ( 0.450 1.627 -1.994) 2.613 2.632 ( 0.450 1.627 1.994) 2.613 2.742 ( 4.991 -2.821 -3.841) 6.901 2.742 ( 4.991 -2.821 3.841) 6.901 2.958 ( -4.850 0.779 -1.582) 5.160 2.958 ( -4.850 0.779 1.582) 5.160 3.117 ( -2.656 -3.500 -5.980) 7.421 3.117 ( -2.656 -3.500 5.980) 7.421 3.279 ( 0.581 -2.332 -3.472) 4.222 3.279 ( 0.581 -2.332 3.472) 4.222 3.460 ( -3.427 -0.854 -5.559) 6.586 3.460 ( -3.427 -0.854 5.559) 6.586 3.724 ( -0.467 12.660 -5.638) 13.866 3.724 ( -0.467 12.660 5.638) 13.866 3.879 ( -5.193 8.687 -5.467) 11.503 3.879 ( -5.193 8.687 5.467) 11.503 4.220 ( 0.775 -3.339 -0.362) 3.447 4.220 ( 0.775 -3.339 0.362) 3.447 4.276 ( -0.065 2.342 -0.127) 2.347 4.276 ( -0.065 2.342 0.127) 2.347 4.407 ( -1.757 0.554 -1.913) 2.655 4.407 ( -1.757 0.554 1.913) 2.655 4.457 ( -1.025 2.255 -1.065) 2.696 4.457 ( -1.025 2.255 1.065) 2.696 4.553 ( -0.850 -0.557 -1.067) 1.473 4.553 ( -0.850 -0.557 1.067) 1.473 4.665 ( -1.218 1.883 -2.513) 3.368 4.665 ( -1.218 1.883 2.513) 3.368 4.757 ( 2.721 1.623 -1.700) 3.595 4.757 ( 2.721 1.623 1.700) 3.595 4.896 ( 0.570 3.101 -2.516) 4.034 4.896 ( 0.570 3.101 2.516) 4.034 4.918 ( -1.236 2.374 -1.749) 3.198 4.918 ( -1.236 2.374 1.749) 3.198 4.969 ( -0.589 1.812 -1.837) 2.647 4.969 ( -0.589 1.812 1.837) 2.647 5.008 ( 0.115 1.375 -1.459) 2.008 5.008 ( 0.115 1.375 1.459) 2.008 5.049 ( 0.889 0.409 -0.872) 1.311 5.049 ( 0.889 0.409 0.872) 1.311 5.167 ( -0.714 -0.668 -0.228) 1.004 5.167 ( -0.714 -0.668 0.228) 1.004 5.230 ( 1.909 -2.380 -0.889) 3.178 5.230 ( 1.909 -2.380 0.889) 3.178 5.317 ( 2.556 -2.652 -0.586) 3.730 5.317 ( 2.556 -2.652 0.586) 3.730 5.397 ( 4.231 -1.402 -1.165) 4.607 5.397 ( 4.231 -1.402 1.165) 4.607 5.496 ( 1.724 1.492 -2.507) 3.389 5.496 ( 1.724 1.492 2.507) 3.389 5.700 ( -1.651 -2.785 -6.099) 6.905 5.700 ( -1.651 -2.785 6.099) 6.905 ======================= Grid point 174 (57/63) ======================= q-point: ( 0.40 0.33 -0.50) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 2.11e-04 2.11e-04 2.11e-04 2.11e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 6.10e-05 6.10e-05 6.10e-05 6.10e-05 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 91 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.730 ( 4.252 7.767 -1.023) 8.913 1.730 ( 4.252 7.767 1.023) 8.913 1.759 ( 0.732 9.105 -2.030) 9.357 1.759 ( 0.732 9.105 2.030) 9.357 1.839 ( -0.404 11.803 -0.818) 11.839 1.839 ( -0.404 11.803 0.818) 11.839 1.989 ( 0.303 2.999 -1.246) 3.262 1.989 ( 0.303 2.999 1.246) 3.262 2.093 ( 1.636 2.551 -0.743) 3.120 2.093 ( 1.636 2.551 0.743) 3.120 2.176 ( 1.571 6.994 -0.872) 7.221 2.176 ( 1.571 6.994 0.872) 7.221 2.260 ( -0.043 6.240 -1.568) 6.434 2.260 ( -0.043 6.240 1.568) 6.434 2.324 ( -1.049 0.879 -3.420) 3.683 2.324 ( -1.049 0.879 3.420) 3.683 2.396 ( 3.692 3.591 -1.208) 5.290 2.396 ( 3.692 3.591 1.208) 5.290 2.586 ( 0.945 0.648 -1.641) 2.002 2.586 ( 0.945 0.648 1.641) 2.002 2.655 ( 5.154 0.086 -1.840) 5.473 2.655 ( 5.154 0.086 1.840) 5.473 2.822 ( -9.309 0.050 -1.243) 9.392 2.822 ( -9.309 0.050 1.243) 9.392 2.864 ( 6.899 -5.666 -3.376) 9.544 2.864 ( 6.899 -5.666 3.376) 9.544 3.018 ( -7.686 -6.198 -3.671) 10.534 3.018 ( -7.686 -6.198 3.671) 10.534 3.304 ( 2.358 -2.838 -1.310) 3.915 3.304 ( 2.358 -2.838 1.310) 3.915 3.371 ( -4.970 -4.209 -4.452) 7.889 3.371 ( -4.970 -4.209 4.452) 7.889 3.736 ( 1.880 15.396 -1.587) 15.591 3.736 ( 1.880 15.396 1.587) 15.591 3.790 ( -3.978 12.185 -2.339) 13.030 3.790 ( -3.978 12.185 2.339) 13.030 4.237 ( 0.760 -2.754 -0.126) 2.859 4.237 ( 0.760 -2.754 0.126) 2.859 4.273 ( -0.265 -1.163 -0.367) 1.248 4.273 ( -0.265 -1.163 0.367) 1.248 4.391 ( -0.013 1.439 -1.369) 1.986 4.391 ( -0.013 1.439 1.369) 1.986 4.431 ( -1.355 3.063 -0.942) 3.480 4.431 ( -1.355 3.063 0.942) 3.480 4.540 ( -0.419 0.722 -0.600) 1.028 4.540 ( -0.419 0.722 0.600) 1.028 4.651 ( -0.403 2.364 -0.778) 2.522 4.651 ( -0.403 2.364 0.778) 2.522 4.806 ( 2.069 1.307 -0.817) 2.580 4.806 ( 2.069 1.307 0.817) 2.580 4.888 ( -1.024 1.503 -0.879) 2.020 4.888 ( -1.024 1.503 0.879) 2.020 4.917 ( 0.885 3.996 -1.566) 4.383 4.917 ( 0.885 3.996 1.566) 4.383 4.949 ( -1.169 1.868 -1.515) 2.674 4.949 ( -1.169 1.868 1.515) 2.674 5.021 ( 1.028 1.192 -0.329) 1.609 5.021 ( 1.028 1.192 0.329) 1.609 5.049 ( -0.786 -0.088 -0.898) 1.197 5.049 ( -0.786 -0.088 0.898) 1.197 5.157 ( -0.295 -0.085 -0.086) 0.319 5.157 ( -0.295 -0.085 0.086) 0.319 5.258 ( 0.723 -2.986 -0.474) 3.109 5.258 ( 0.723 -2.986 0.474) 3.109 5.375 ( 2.862 -1.942 -0.266) 3.469 5.375 ( 2.862 -1.942 0.266) 3.469 5.439 ( 0.358 -0.176 -0.627) 0.743 5.439 ( 0.358 -0.176 0.627) 0.743 5.544 ( 2.341 -0.883 -2.422) 3.482 5.544 ( 2.341 -0.883 2.422) 3.482 5.668 ( -1.354 -2.223 -3.417) 4.295 5.668 ( -1.354 -2.223 3.417) 4.295 ======================= Grid point 180 (58/63) ======================= q-point: ( 0.00 0.42 -0.50) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 2.11e-04 2.11e-04 2.11e-04 2.11e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 6.10e-05 6.10e-05 6.10e-05 6.10e-05 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 54 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.499 ( 0.000 3.158 -0.514) 3.200 1.499 ( 0.000 3.158 0.514) 3.200 1.896 ( 0.000 2.196 -3.896) 4.473 1.896 ( 0.000 2.196 3.896) 4.473 1.985 ( 0.000 2.550 -1.605) 3.014 1.985 ( 0.000 2.550 1.605) 3.014 2.055 ( 0.000 2.165 -0.483) 2.218 2.055 ( 0.000 2.165 0.483) 2.218 2.104 ( 0.000 -3.948 -0.066) 3.948 2.104 ( 0.000 -3.948 0.066) 3.948 2.196 ( 0.000 2.701 -1.345) 3.017 2.196 ( 0.000 2.701 1.345) 3.017 2.315 ( 0.000 6.320 -3.164) 7.068 2.315 ( 0.000 6.320 3.164) 7.068 2.364 ( 0.000 -0.084 -1.197) 1.200 2.364 ( 0.000 -0.084 1.197) 1.200 2.426 ( 0.000 4.849 -2.418) 5.418 2.426 ( 0.000 4.849 2.418) 5.418 2.567 ( 0.000 3.868 -4.170) 5.688 2.567 ( 0.000 3.868 4.170) 5.688 2.619 ( 0.000 0.225 -4.193) 4.199 2.619 ( 0.000 0.225 4.193) 4.199 2.752 ( 0.000 4.985 -1.006) 5.086 2.752 ( 0.000 4.985 1.006) 5.086 3.001 ( 0.000 -2.603 -1.304) 2.912 3.001 ( 0.000 -2.603 1.304) 2.912 3.055 ( 0.000 -3.975 -4.445) 5.963 3.055 ( 0.000 -3.975 4.445) 5.963 3.182 ( 0.000 -5.326 -3.709) 6.490 3.182 ( 0.000 -5.326 3.709) 6.490 3.419 ( 0.000 -5.612 -3.818) 6.787 3.419 ( 0.000 -5.612 3.818) 6.787 3.847 ( 0.000 1.962 -0.006) 1.962 3.847 ( 0.000 1.962 0.006) 1.962 4.137 ( 0.000 -0.745 -0.687) 1.013 4.137 ( 0.000 -0.745 0.687) 1.013 4.214 ( 0.000 12.275 -2.273) 12.484 4.214 ( 0.000 12.275 2.273) 12.484 4.373 ( 0.000 2.708 -2.097) 3.425 4.373 ( 0.000 2.708 2.097) 3.425 4.411 ( 0.000 1.483 -1.191) 1.902 4.411 ( 0.000 1.483 1.191) 1.902 4.487 ( 0.000 0.589 -0.701) 0.915 4.487 ( 0.000 0.589 0.701) 0.915 4.574 ( 0.000 1.248 -0.184) 1.261 4.574 ( 0.000 1.248 0.184) 1.261 4.733 ( 0.000 2.029 -2.983) 3.608 4.733 ( 0.000 2.029 2.983) 3.608 4.756 ( 0.000 1.370 -0.183) 1.382 4.756 ( 0.000 1.370 0.183) 1.382 4.946 ( 0.000 2.005 -3.164) 3.746 4.946 ( 0.000 2.005 3.164) 3.746 4.963 ( 0.000 0.342 -1.013) 1.069 4.963 ( 0.000 0.342 1.013) 1.069 4.983 ( 0.000 0.881 -1.149) 1.448 4.983 ( 0.000 0.881 1.149) 1.448 5.031 ( 0.000 -0.053 -0.139) 0.148 5.031 ( 0.000 -0.053 0.139) 0.148 5.062 ( 0.000 1.827 -1.625) 2.445 5.062 ( 0.000 1.827 1.625) 2.445 5.140 ( 0.000 -2.001 -0.285) 2.022 5.140 ( 0.000 -2.001 0.285) 2.022 5.191 ( 0.000 -0.278 -1.118) 1.152 5.191 ( 0.000 -0.278 1.118) 1.152 5.248 ( 0.000 -1.720 -0.847) 1.918 5.248 ( 0.000 -1.720 0.847) 1.918 5.331 ( 0.000 -0.189 -1.265) 1.279 5.331 ( 0.000 -0.189 1.265) 1.279 5.507 ( 0.000 0.587 -1.586) 1.691 5.507 ( 0.000 0.587 1.586) 1.691 5.646 ( 0.000 -3.520 -3.771) 5.158 5.646 ( 0.000 -3.520 3.771) 5.158 ======================= Grid point 182 (59/63) ======================= q-point: ( 0.20 0.42 -0.50) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 2.11e-04 2.11e-04 2.11e-04 2.11e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 6.10e-05 6.10e-05 6.10e-05 6.10e-05 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 90 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.647 ( 12.958 2.680 -0.749) 13.254 1.647 ( 12.958 2.680 0.749) 13.254 1.895 ( -0.219 2.367 -3.334) 4.095 1.895 ( -0.219 2.367 3.334) 4.095 1.986 ( 0.222 1.914 -1.735) 2.593 1.986 ( 0.222 1.914 1.735) 2.593 2.035 ( -1.249 2.740 -1.474) 3.353 2.035 ( -1.249 2.740 1.474) 3.353 2.115 ( 0.497 2.078 -1.067) 2.388 2.115 ( 0.497 2.078 1.067) 2.388 2.206 ( 2.293 -2.151 -0.743) 3.230 2.206 ( 2.293 -2.151 0.743) 3.230 2.307 ( -0.443 3.879 -2.729) 4.764 2.307 ( -0.443 3.879 2.729) 4.764 2.385 ( 1.810 1.321 -1.543) 2.721 2.385 ( 1.810 1.321 1.543) 2.721 2.437 ( 1.192 5.676 -3.054) 6.555 2.437 ( 1.192 5.676 3.054) 6.555 2.573 ( 0.358 3.315 -3.665) 4.955 2.573 ( 0.358 3.315 3.665) 4.955 2.632 ( 1.412 -0.089 -3.951) 4.196 2.632 ( 1.412 -0.089 3.951) 4.196 2.764 ( 1.312 4.584 -1.885) 5.127 2.764 ( 1.312 4.584 1.885) 5.127 2.956 ( -4.276 -1.071 -0.431) 4.429 2.956 ( -4.276 -1.071 0.431) 4.429 3.037 ( -3.058 -3.506 -4.056) 6.172 3.037 ( -3.058 -3.506 4.056) 6.172 3.188 ( 0.396 -5.744 -1.920) 6.070 3.188 ( 0.396 -5.744 1.920) 6.070 3.343 ( -7.355 -7.398 -3.846) 11.118 3.343 ( -7.355 -7.398 3.846) 11.118 3.866 ( 1.946 2.157 -0.979) 3.066 3.866 ( 1.946 2.157 0.979) 3.066 4.085 ( -4.906 3.371 -0.394) 5.966 4.085 ( -4.906 3.371 0.394) 5.966 4.226 ( 1.070 7.763 -1.425) 7.965 4.226 ( 1.070 7.763 1.425) 7.965 4.332 ( -2.810 1.663 -0.576) 3.315 4.332 ( -2.810 1.663 0.576) 3.315 4.429 ( 0.728 2.559 -2.866) 3.911 4.429 ( 0.728 2.559 2.866) 3.911 4.491 ( -0.147 1.007 -0.934) 1.382 4.491 ( -0.147 1.007 0.934) 1.382 4.580 ( 1.015 2.649 -1.216) 3.086 4.580 ( 1.015 2.649 1.216) 3.086 4.716 ( -0.858 2.503 -2.535) 3.665 4.716 ( -0.858 2.503 2.535) 3.665 4.775 ( 1.547 0.413 -2.202) 2.723 4.775 ( 1.547 0.413 2.202) 2.723 4.936 ( -1.498 1.510 -2.451) 3.245 4.936 ( -1.498 1.510 2.451) 3.245 4.960 ( 0.115 0.669 -1.908) 2.025 4.960 ( 0.115 0.669 1.908) 2.025 4.988 ( 0.299 0.371 -1.298) 1.383 4.988 ( 0.299 0.371 1.298) 1.383 5.036 ( -0.161 0.898 -1.175) 1.487 5.036 ( -0.161 0.898 1.175) 1.487 5.058 ( -0.176 0.629 -0.291) 0.715 5.058 ( -0.176 0.629 0.291) 0.715 5.151 ( 0.837 -0.888 -0.468) 1.307 5.151 ( 0.837 -0.888 0.468) 1.307 5.197 ( 0.739 -0.865 -0.248) 1.164 5.197 ( 0.739 -0.865 0.248) 1.164 5.275 ( 3.180 -1.485 -0.903) 3.624 5.275 ( 3.180 -1.485 0.903) 3.624 5.381 ( 4.054 -0.395 -1.320) 4.282 5.381 ( 4.054 -0.395 1.320) 4.282 5.515 ( 0.853 0.368 -1.824) 2.047 5.515 ( 0.853 0.368 1.824) 2.047 5.635 ( -1.107 -3.275 -3.448) 4.883 5.635 ( -1.107 -3.275 3.448) 4.883 ======================= Grid point 184 (60/63) ======================= q-point: ( 0.40 0.42 -0.50) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 2.11e-04 2.11e-04 2.11e-04 2.11e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 6.10e-05 6.10e-05 6.10e-05 6.10e-05 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 90 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.827 ( 5.236 1.902 -1.178) 5.695 1.827 ( 5.236 1.902 1.178) 5.695 1.880 ( -1.567 2.460 -2.097) 3.592 1.880 ( -1.567 2.460 2.097) 3.592 1.996 ( 0.610 0.951 -1.171) 1.627 1.996 ( 0.610 0.951 1.171) 1.627 2.022 ( -0.329 5.132 -0.610) 5.178 2.022 ( -0.329 5.132 0.610) 5.178 2.118 ( -0.001 1.554 -0.245) 1.573 2.118 ( -0.001 1.554 0.245) 1.573 2.264 ( 0.822 -0.973 -0.382) 1.329 2.264 ( 0.822 -0.973 0.382) 1.329 2.349 ( 5.008 5.093 -1.805) 7.367 2.349 ( 5.008 5.093 1.805) 7.367 2.406 ( 0.026 4.598 -2.073) 5.044 2.406 ( 0.026 4.598 2.073) 5.044 2.508 ( 8.283 2.560 -2.482) 9.018 2.508 ( 8.283 2.560 2.482) 9.018 2.579 ( 0.832 2.276 -2.822) 3.720 2.579 ( 0.832 2.276 2.822) 3.720 2.663 ( 2.232 -0.850 -2.639) 3.559 2.663 ( 2.232 -0.850 2.639) 3.559 2.801 ( 1.359 1.314 -2.460) 3.103 2.801 ( 1.359 1.314 2.460) 3.103 2.839 ( -9.576 2.395 -0.215) 9.874 2.839 ( -9.576 2.395 0.215) 9.874 2.912 ( -7.521 -2.822 -1.701) 8.211 2.912 ( -7.521 -2.822 1.701) 8.211 3.193 ( 0.232 -7.467 -1.255) 7.575 3.193 ( 0.232 -7.467 1.255) 7.575 3.233 ( -2.931 -8.491 -3.247) 9.551 3.233 ( -2.931 -8.491 3.247) 9.551 3.915 ( 3.380 3.049 -0.886) 4.637 3.915 ( 3.380 3.049 0.886) 4.637 3.991 ( -4.816 4.337 -0.559) 6.505 3.991 ( -4.816 4.337 0.559) 6.505 4.248 ( 1.237 4.388 -0.911) 4.649 4.248 ( 1.237 4.388 0.911) 4.649 4.288 ( -1.846 2.122 -0.518) 2.860 4.288 ( -1.846 2.122 0.518) 2.860 4.438 ( 0.382 3.123 -1.566) 3.514 4.438 ( 0.382 3.123 1.566) 3.514 4.480 ( -0.591 1.752 -0.953) 2.080 4.480 ( -0.591 1.752 0.953) 2.080 4.601 ( 0.747 4.983 -0.753) 5.094 4.601 ( 0.747 4.983 0.753) 5.094 4.709 ( -0.079 2.877 -0.880) 3.010 4.709 ( -0.079 2.877 0.880) 3.010 4.815 ( 2.591 -0.266 -1.926) 3.240 4.815 ( 2.591 -0.266 1.926) 3.240 4.894 ( -2.628 -0.124 -1.699) 3.131 4.894 ( -2.628 -0.124 1.699) 3.131 4.969 ( 0.660 0.787 -1.989) 2.238 4.969 ( 0.660 0.787 1.989) 2.238 4.988 ( -0.342 0.576 -1.453) 1.600 4.988 ( -0.342 0.576 1.453) 1.600 5.029 ( -0.198 0.370 -0.565) 0.704 5.029 ( -0.198 0.370 0.565) 0.704 5.051 ( -0.516 0.172 -0.807) 0.973 5.051 ( -0.516 0.172 0.807) 0.973 5.159 ( 0.130 0.383 -0.187) 0.446 5.159 ( 0.130 0.383 0.187) 0.446 5.209 ( 0.327 -1.892 -0.229) 1.934 5.209 ( 0.327 -1.892 0.229) 1.934 5.354 ( 3.996 -0.113 -0.523) 4.032 5.354 ( 3.996 -0.113 0.523) 4.032 5.429 ( 0.747 -0.682 -1.155) 1.535 5.429 ( 0.747 -0.682 1.155) 1.535 5.533 ( 0.754 -0.283 -1.388) 1.604 5.533 ( 0.754 -0.283 1.388) 1.604 5.614 ( -0.840 -2.960 -1.816) 3.572 5.614 ( -0.840 -2.960 1.816) 3.572 ======================= Grid point 190 (61/63) ======================= q-point: ( 0.00 -0.50 -0.50) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 2.11e-04 2.11e-04 2.11e-04 2.11e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 6.10e-05 6.10e-05 6.10e-05 6.10e-05 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 33 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.528 ( 0.000 0.000 0.000) 0.000 1.528 ( 0.000 0.000 0.000) 0.000 1.892 ( 0.000 0.000 -0.000) 0.000 1.892 ( 0.000 0.000 0.000) 0.000 2.025 ( 0.000 0.000 0.000) 0.000 2.025 ( 0.000 0.000 0.000) 0.000 2.052 ( 0.000 0.000 -0.000) 0.000 2.052 ( 0.000 0.000 0.000) 0.000 2.059 ( 0.000 -0.000 -0.000) 0.000 2.059 ( 0.000 -0.000 0.000) 0.000 2.287 ( 0.000 0.000 -0.000) 0.000 2.287 ( 0.000 0.000 0.000) 0.000 2.288 ( 0.000 -0.000 -0.000) 0.000 2.288 ( 0.000 -0.000 0.000) 0.000 2.410 ( 0.000 0.000 0.000) 0.000 2.410 ( 0.000 0.000 -0.000) 0.000 2.509 ( 0.000 0.000 0.000) 0.000 2.509 ( 0.000 0.000 -0.000) 0.000 2.575 ( 0.000 0.000 0.000) 0.000 2.575 ( 0.000 0.000 0.000) 0.000 2.648 ( 0.000 0.000 0.000) 0.000 2.648 ( 0.000 0.000 0.000) 0.000 2.870 ( 0.000 0.000 -0.000) 0.000 2.870 ( 0.000 0.000 0.000) 0.000 2.918 ( 0.000 0.000 -0.000) 0.000 2.918 ( 0.000 0.000 0.000) 0.000 3.001 ( 0.000 0.000 0.000) 0.000 3.001 ( 0.000 0.000 0.000) 0.000 3.118 ( 0.000 0.000 -0.000) 0.000 3.118 ( 0.000 0.000 0.000) 0.000 3.355 ( 0.000 0.000 -0.000) 0.000 3.355 ( 0.000 0.000 0.000) 0.000 3.860 ( 0.000 0.000 -0.000) 0.000 3.860 ( 0.000 0.000 0.000) 0.000 4.117 ( 0.000 0.000 0.000) 0.000 4.117 ( 0.000 0.000 0.000) 0.000 4.344 ( 0.000 0.000 0.000) 0.000 4.344 ( 0.000 0.000 0.000) 0.000 4.407 ( 0.000 0.000 -0.000) 0.000 4.407 ( 0.000 0.000 0.000) 0.000 4.457 ( 0.000 0.000 0.000) 0.000 4.457 ( 0.000 0.000 0.000) 0.000 4.490 ( 0.000 0.000 0.000) 0.000 4.490 ( 0.000 0.000 0.000) 0.000 4.588 ( 0.000 0.000 -0.000) 0.000 4.588 ( 0.000 0.000 0.000) 0.000 4.744 ( 0.000 0.000 -0.000) 0.000 4.744 ( 0.000 0.000 0.000) 0.000 4.783 ( 0.000 0.000 0.000) 0.000 4.783 ( 0.000 0.000 0.000) 0.000 4.953 ( 0.000 0.000 -0.000) 0.000 4.953 ( 0.000 0.000 0.000) 0.000 4.980 ( 0.000 0.000 0.000) 0.000 4.980 ( 0.000 0.000 0.000) 0.000 4.991 ( 0.000 0.000 -0.000) 0.000 4.991 ( 0.000 0.000 -0.000) 0.000 5.030 ( 0.000 0.000 -0.000) 0.000 5.030 ( 0.000 0.000 0.000) 0.000 5.084 ( 0.000 0.000 -0.000) 0.000 5.084 ( 0.000 0.000 0.000) 0.000 5.113 ( 0.000 0.000 0.000) 0.000 5.113 ( 0.000 0.000 0.000) 0.000 5.190 ( 0.000 0.000 0.000) 0.000 5.190 ( 0.000 0.000 0.000) 0.000 5.228 ( 0.000 0.000 -0.000) 0.000 5.228 ( 0.000 0.000 0.000) 0.000 5.328 ( 0.000 0.000 -0.000) 0.000 5.328 ( 0.000 0.000 0.000) 0.000 5.512 ( 0.000 0.000 -0.000) 0.000 5.512 ( 0.000 0.000 0.000) 0.000 5.604 ( 0.000 0.000 0.000) 0.000 5.604 ( 0.000 0.000 0.000) 0.000 ======================= Grid point 194 (62/63) ======================= q-point: ( 0.20 -0.50 -0.50) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 2.11e-04 2.11e-04 2.11e-04 2.11e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 6.10e-05 6.10e-05 6.10e-05 6.10e-05 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 53 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.668 ( 12.076 0.000 0.000) 12.076 1.668 ( 12.076 0.000 0.000) 12.076 1.896 ( 0.280 0.000 -0.000) 0.280 1.896 ( 0.280 0.000 0.000) 0.280 2.022 ( 0.409 0.000 0.000) 0.409 2.022 ( 0.409 0.000 0.000) 0.409 2.049 ( -0.320 0.000 -0.000) 0.320 2.049 ( -0.320 0.000 0.000) 0.320 2.113 ( 5.687 0.000 0.000) 5.687 2.113 ( 5.687 0.000 0.000) 5.687 2.251 ( -3.146 0.000 -0.000) 3.146 2.251 ( -3.146 0.000 0.000) 3.146 2.280 ( 0.063 -0.000 -0.000) 0.063 2.280 ( 0.063 0.000 0.000) 0.063 2.413 ( 0.754 0.000 -0.000) 0.754 2.413 ( 0.754 0.000 0.000) 0.754 2.546 ( 3.046 0.000 -0.000) 3.046 2.546 ( 3.046 0.000 -0.000) 3.046 2.561 ( -1.555 -0.000 0.000) 1.555 2.561 ( -1.555 0.000 0.000) 1.555 2.652 ( 0.406 0.000 -0.000) 0.406 2.652 ( 0.406 0.000 0.000) 0.406 2.878 ( 0.725 0.000 -0.000) 0.725 2.878 ( 0.725 0.000 0.000) 0.725 2.914 ( -0.322 0.000 -0.000) 0.322 2.914 ( -0.322 0.000 0.000) 0.322 2.993 ( -1.406 0.000 0.000) 1.406 2.993 ( -1.406 0.000 0.000) 1.406 3.106 ( -1.098 0.000 -0.000) 1.098 3.106 ( -1.098 0.000 0.000) 1.098 3.252 ( -10.356 0.000 -0.000) 10.356 3.252 ( -10.356 0.000 0.000) 10.356 3.879 ( 2.097 0.000 -0.000) 2.097 3.879 ( 2.097 0.000 0.000) 2.097 4.089 ( -3.103 0.000 -0.000) 3.103 4.089 ( -3.103 0.000 0.000) 3.103 4.329 ( -1.271 0.000 -0.000) 1.271 4.329 ( -1.271 0.000 0.000) 1.271 4.365 ( -3.449 0.000 -0.000) 3.449 4.365 ( -3.449 0.000 0.000) 3.449 4.465 ( 0.821 0.000 -0.000) 0.821 4.465 ( 0.821 0.000 0.000) 0.821 4.497 ( 0.360 0.000 0.000) 0.360 4.497 ( 0.360 0.000 0.000) 0.360 4.621 ( 3.468 0.000 -0.000) 3.468 4.621 ( 3.468 0.000 0.000) 3.468 4.738 ( -0.577 0.000 -0.000) 0.577 4.738 ( -0.577 0.000 0.000) 0.577 4.786 ( 0.475 0.000 -0.000) 0.475 4.786 ( 0.475 0.000 0.000) 0.475 4.953 ( -0.910 0.000 -0.000) 0.910 4.953 ( -0.910 0.000 0.000) 0.910 4.963 ( -1.069 0.000 -0.000) 1.069 4.963 ( -1.069 0.000 0.000) 1.069 4.986 ( -0.318 0.000 -0.000) 0.318 4.986 ( -0.318 0.000 0.000) 0.318 5.042 ( 0.468 0.000 -0.000) 0.468 5.042 ( 0.468 0.000 0.000) 0.468 5.070 ( -1.271 0.000 -0.000) 1.271 5.070 ( -1.271 0.000 0.000) 1.271 5.138 ( 2.239 0.000 0.000) 2.239 5.138 ( 2.239 0.000 0.000) 2.239 5.190 ( -0.100 0.000 0.000) 0.100 5.190 ( -0.100 0.000 0.000) 0.100 5.260 ( 3.908 0.000 -0.000) 3.908 5.260 ( 3.908 0.000 0.000) 3.908 5.376 ( 3.818 0.000 -0.000) 3.818 5.376 ( 3.818 0.000 0.000) 3.818 5.519 ( 0.730 0.000 -0.000) 0.730 5.519 ( 0.730 0.000 0.000) 0.730 5.594 ( -0.959 0.000 0.000) 0.959 5.594 ( -0.959 0.000 0.000) 0.959 ======================= Grid point 198 (63/63) ======================= q-point: ( 0.40 -0.50 -0.50) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 2.11e-04 2.11e-04 2.11e-04 2.11e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 6.10e-05 6.10e-05 6.10e-05 6.10e-05 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 53 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.835 ( 5.239 0.000 0.000) 5.239 1.835 ( 5.239 0.000 0.000) 5.239 1.890 ( -1.333 0.000 0.000) 1.333 1.890 ( -1.333 0.000 0.000) 1.333 2.035 ( 0.626 0.000 0.000) 0.626 2.035 ( 0.626 0.000 0.000) 0.626 2.043 ( -0.338 -0.000 0.000) 0.338 2.043 ( -0.338 0.000 0.000) 0.338 2.196 ( 0.649 -0.000 0.000) 0.649 2.196 ( 0.649 -0.000 0.000) 0.649 2.205 ( -1.413 0.000 0.000) 1.413 2.205 ( -1.413 0.000 0.000) 1.413 2.398 ( 11.698 0.000 -0.000) 11.698 2.398 ( 11.698 0.000 0.000) 11.698 2.439 ( 1.747 -0.000 0.000) 1.747 2.439 ( 1.747 0.000 0.000) 1.747 2.539 ( 1.730 0.000 -0.000) 1.730 2.539 ( 1.730 0.000 0.000) 1.730 2.593 ( 1.339 0.000 0.000) 1.339 2.593 ( 1.339 0.000 0.000) 1.339 2.662 ( 1.380 0.000 -0.000) 1.380 2.662 ( 1.380 0.000 0.000) 1.380 2.840 ( -12.334 0.000 -0.000) 12.334 2.840 ( -12.334 0.000 0.000) 12.334 2.910 ( -0.108 0.000 -0.000) 0.108 2.910 ( -0.108 0.000 -0.000) 0.108 2.914 ( -2.143 -0.000 0.000) 2.143 2.914 ( -2.143 0.000 0.000) 2.143 3.085 ( -0.978 0.000 -0.000) 0.978 3.085 ( -0.978 0.000 0.000) 0.978 3.092 ( -3.263 0.000 -0.000) 3.263 3.092 ( -3.263 0.000 0.000) 3.263 3.934 ( 3.804 0.000 0.000) 3.804 3.934 ( 3.804 0.000 0.000) 3.804 4.013 ( -4.649 0.000 -0.000) 4.649 4.013 ( -4.649 0.000 0.000) 4.649 4.310 ( -0.503 0.000 -0.000) 0.503 4.310 ( -0.503 0.000 0.000) 0.503 4.317 ( -1.425 0.000 -0.000) 1.425 4.317 ( -1.425 0.000 0.000) 1.425 4.483 ( 0.966 0.000 -0.000) 0.966 4.483 ( 0.966 0.000 0.000) 0.966 4.496 ( -0.448 0.000 -0.000) 0.448 4.496 ( -0.448 0.000 0.000) 0.448 4.691 ( 3.145 0.000 -0.000) 3.145 4.691 ( 3.145 0.000 0.000) 3.145 4.724 ( -0.991 0.000 -0.000) 0.991 4.724 ( -0.991 -0.000 0.000) 0.991 4.814 ( 3.119 0.000 -0.000) 3.119 4.814 ( 3.119 0.000 0.000) 3.119 4.892 ( -4.531 0.000 -0.000) 4.531 4.892 ( -4.531 0.000 0.000) 4.531 4.967 ( 0.614 0.000 -0.000) 0.614 4.967 ( 0.614 0.000 0.000) 0.614 4.979 ( -0.549 0.000 -0.000) 0.549 4.979 ( -0.549 0.000 0.000) 0.549 5.044 ( 0.002 0.000 -0.000) 0.002 5.044 ( 0.002 0.000 0.000) 0.002 5.049 ( -0.736 0.000 0.000) 0.736 5.049 ( -0.736 0.000 0.000) 0.736 5.169 ( 1.098 0.000 -0.000) 1.098 5.169 ( 1.098 0.000 0.000) 1.098 5.184 ( -0.581 -0.000 0.000) 0.581 5.184 ( -0.581 0.000 0.000) 0.581 5.359 ( 5.475 0.000 0.000) 5.475 5.359 ( 5.475 0.000 0.000) 5.475 5.416 ( -0.294 0.000 -0.000) 0.294 5.416 ( -0.294 0.000 0.000) 0.294 5.539 ( 1.504 0.000 -0.000) 1.504 5.539 ( 1.504 0.000 0.000) 1.504 5.570 ( -1.658 0.000 0.000) 1.658 5.570 ( -1.658 0.000 0.000) 1.658 =================== 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 3/17280 10.0 210.423 318.642 214.695 0.000 0.000 -0.000 3/17280 20.0 52.365 99.891 42.514 0.000 0.000 -0.000 3/17280 30.0 23.505 46.156 16.874 0.000 0.000 -0.000 3/17280 40.0 13.835 27.138 9.484 0.000 0.000 -0.000 3/17280 50.0 9.504 18.561 6.383 0.000 0.000 -0.000 3/17280 60.0 7.186 13.985 4.772 0.000 0.000 -0.000 3/17280 70.0 5.778 11.220 3.809 0.000 0.000 -0.000 3/17280 80.0 4.842 9.388 3.176 0.000 0.000 -0.000 3/17280 90.0 4.177 8.089 2.729 0.000 0.000 -0.000 3/17280 100.0 3.679 7.119 2.396 0.000 0.000 -0.000 3/17280 110.0 3.291 6.367 2.139 0.000 0.000 -0.000 3/17280 120.0 2.981 5.765 1.933 0.000 0.000 -0.000 3/17280 130.0 2.727 5.272 1.766 0.000 0.000 -0.000 3/17280 140.0 2.514 4.860 1.626 0.000 0.000 -0.000 3/17280 150.0 2.333 4.510 1.507 0.000 0.000 -0.000 3/17280 160.0 2.178 4.209 1.405 0.000 0.000 -0.000 3/17280 170.0 2.042 3.946 1.316 0.000 0.000 -0.000 3/17280 180.0 1.923 3.716 1.239 0.000 0.000 -0.000 3/17280 190.0 1.817 3.512 1.170 0.000 0.000 -0.000 3/17280 200.0 1.723 3.329 1.108 0.000 0.000 -0.000 3/17280 210.0 1.638 3.165 1.053 0.000 0.000 -0.000 3/17280 220.0 1.561 3.017 1.003 0.000 0.000 -0.000 3/17280 230.0 1.491 2.882 0.958 0.000 0.000 -0.000 3/17280 240.0 1.428 2.759 0.917 0.000 0.000 -0.000 3/17280 250.0 1.369 2.646 0.879 0.000 0.000 -0.000 3/17280 260.0 1.315 2.542 0.844 0.000 0.000 -0.000 3/17280 270.0 1.266 2.447 0.812 0.000 0.000 -0.000 3/17280 280.0 1.220 2.358 0.783 0.000 0.000 -0.000 3/17280 290.0 1.177 2.275 0.755 0.000 0.000 -0.000 3/17280 300.0 1.137 2.199 0.729 0.000 0.000 -0.000 3/17280 310.0 1.100 2.127 0.705 0.000 0.000 -0.000 3/17280 320.0 1.066 2.060 0.683 0.000 0.000 -0.000 3/17280 330.0 1.033 1.997 0.662 0.000 0.000 -0.000 3/17280 340.0 1.002 1.938 0.642 0.000 0.000 -0.000 3/17280 350.0 0.973 1.882 0.624 0.000 0.000 -0.000 3/17280 360.0 0.946 1.829 0.606 0.000 0.000 -0.000 3/17280 370.0 0.920 1.779 0.589 0.000 0.000 -0.000 3/17280 380.0 0.896 1.732 0.574 0.000 0.000 -0.000 3/17280 390.0 0.873 1.688 0.559 0.000 0.000 -0.000 3/17280 400.0 0.851 1.645 0.545 0.000 0.000 -0.000 3/17280 410.0 0.830 1.605 0.531 0.000 0.000 -0.000 3/17280 420.0 0.810 1.567 0.519 0.000 0.000 -0.000 3/17280 430.0 0.791 1.530 0.507 0.000 0.000 -0.000 3/17280 440.0 0.773 1.495 0.495 0.000 0.000 -0.000 3/17280 450.0 0.756 1.462 0.484 0.000 0.000 -0.000 3/17280 460.0 0.740 1.430 0.473 0.000 0.000 -0.000 3/17280 470.0 0.724 1.400 0.463 0.000 0.000 -0.000 3/17280 480.0 0.709 1.370 0.453 0.000 0.000 -0.000 3/17280 490.0 0.694 1.342 0.444 0.000 0.000 -0.000 3/17280 500.0 0.680 1.315 0.435 0.000 0.000 -0.000 3/17280 510.0 0.667 1.290 0.427 0.000 0.000 -0.000 3/17280 520.0 0.654 1.265 0.418 0.000 0.000 -0.000 3/17280 530.0 0.642 1.241 0.410 0.000 0.000 -0.000 3/17280 540.0 0.630 1.218 0.403 0.000 0.000 -0.000 3/17280 550.0 0.618 1.196 0.395 0.000 0.000 -0.000 3/17280 560.0 0.607 1.174 0.388 0.000 0.000 -0.000 3/17280 570.0 0.597 1.154 0.382 0.000 0.000 -0.000 3/17280 580.0 0.586 1.134 0.375 0.000 0.000 -0.000 3/17280 590.0 0.576 1.115 0.369 0.000 0.000 -0.000 3/17280 600.0 0.567 1.096 0.362 0.000 0.000 -0.000 3/17280 610.0 0.557 1.078 0.356 0.000 0.000 -0.000 3/17280 620.0 0.548 1.061 0.351 0.000 0.000 -0.000 3/17280 630.0 0.540 1.044 0.345 0.000 0.000 -0.000 3/17280 640.0 0.531 1.028 0.340 0.000 0.000 -0.000 3/17280 650.0 0.523 1.012 0.334 0.000 0.000 -0.000 3/17280 660.0 0.515 0.997 0.329 0.000 0.000 -0.000 3/17280 670.0 0.508 0.982 0.324 0.000 0.000 -0.000 3/17280 680.0 0.500 0.967 0.320 0.000 0.000 -0.000 3/17280 690.0 0.493 0.953 0.315 0.000 0.000 -0.000 3/17280 700.0 0.486 0.940 0.311 0.000 0.000 -0.000 3/17280 710.0 0.479 0.926 0.306 0.000 0.000 -0.000 3/17280 720.0 0.472 0.914 0.302 0.000 0.000 -0.000 3/17280 730.0 0.466 0.901 0.298 0.000 0.000 -0.000 3/17280 740.0 0.460 0.889 0.294 0.000 0.000 -0.000 3/17280 750.0 0.453 0.877 0.290 0.000 0.000 -0.000 3/17280 760.0 0.447 0.866 0.286 0.000 0.000 -0.000 3/17280 770.0 0.442 0.854 0.282 0.000 0.000 -0.000 3/17280 780.0 0.436 0.843 0.279 0.000 0.000 -0.000 3/17280 790.0 0.430 0.833 0.275 0.000 0.000 -0.000 3/17280 800.0 0.425 0.822 0.272 0.000 0.000 -0.000 3/17280 810.0 0.420 0.812 0.268 0.000 0.000 -0.000 3/17280 820.0 0.415 0.802 0.265 0.000 0.000 -0.000 3/17280 830.0 0.410 0.793 0.262 0.000 0.000 -0.000 3/17280 840.0 0.405 0.783 0.259 0.000 0.000 -0.000 3/17280 850.0 0.400 0.774 0.256 0.000 0.000 -0.000 3/17280 860.0 0.395 0.765 0.253 0.000 0.000 -0.000 3/17280 870.0 0.391 0.756 0.250 0.000 0.000 -0.000 3/17280 880.0 0.387 0.748 0.247 0.000 0.000 -0.000 3/17280 890.0 0.382 0.739 0.244 0.000 0.000 -0.000 3/17280 900.0 0.378 0.731 0.241 0.000 0.000 -0.000 3/17280 910.0 0.374 0.723 0.239 0.000 0.000 -0.000 3/17280 920.0 0.370 0.715 0.236 0.000 0.000 -0.000 3/17280 930.0 0.366 0.708 0.234 0.000 0.000 -0.000 3/17280 940.0 0.362 0.700 0.231 0.000 0.000 -0.000 3/17280 950.0 0.358 0.693 0.229 0.000 0.000 -0.000 3/17280 960.0 0.354 0.685 0.226 0.000 0.000 -0.000 3/17280 970.0 0.351 0.678 0.224 0.000 0.000 -0.000 3/17280 980.0 0.347 0.671 0.222 0.000 0.000 -0.000 3/17280 990.0 0.344 0.665 0.219 0.000 0.000 -0.000 3/17280 1000.0 0.340 0.658 0.217 0.000 0.000 -0.000 3/17280 Thermal conductivity related properties were written into "kappa-m5124.hdf5". Summary of calculation was written in "phono3py.yaml". -------------------------[time 2026-01-08 03:39:38]------------------------- _ ___ _ __ __| | / _ \ '_ \ / _` | | __/ | | | (_| | \___|_| |_|\__,_|