----------------------------- ------- calculate fc2 ------- ----------------------------- _ _ __ | |__ ___ _ __ ___ _ __ _ _ | '_ \| '_ \ / _ \| '_ \ / _ \ | '_ \| | | | | |_) | | | | (_) | | | | (_) || |_) | |_| | | .__/|_| |_|\___/|_| |_|\___(_) .__/ \__, | |_| |_| |___/ 2.47.1 -------------------------[time 2026-01-08 01:35:34]------------------------- Compiled with OpenMP support (max 128 threads). Running in phonopy.load mode. Python version 3.14.2 Spglib version 2.6.1 Crystal structure was read from "phonopy_mlp_eval_fc2_dataset.yaml.xz". Unit of length: angstrom Settings: Supercell: [2 2 1] Primitive matrix: [ 0.66666667 -0.33333333 -0.33333333] [ 0.33333333 0.33333333 -0.66666667] [0.33333333 0.33333333 0.33333333] Spacegroup: R-3c (167) Number of symmetry operations in supercell: 144 ------------------------------ primitive cell ------------------------------ Lattice vectors: a 3.794029358500041 2.190483871443337 5.529660093333328 b -3.794029358500033 2.190483871443337 5.529660093333328 c 0.000000000000003 -4.380967742886681 5.529660093333328 Atomic positions (fractional): *1 Na 0.46612425786624 0.03387574213376 0.75000000000000 22.990 2 Na 0.03387574213375 0.75000000000000 0.46612425786624 22.990 3 Na 0.75000000000000 0.46612425786624 0.03387574213375 22.990 4 Na 0.53387574213375 0.96612425786625 0.25000000000000 22.990 5 Na 0.96612425786624 0.25000000000000 0.53387574213376 22.990 6 Na 0.25000000000000 0.53387574213376 0.96612425786625 22.990 *7 S 0.36199218916177 0.36199218916177 0.36199218916177 32.065 8 S 0.13800781083823 0.13800781083824 0.13800781083823 32.065 9 S 0.86199218916177 0.86199218916177 0.86199218916177 32.065 10 S 0.63800781083823 0.63800781083823 0.63800781083823 32.065 *11 Au 0.50000000000000 0.50000000000000 0.50000000000000 196.967 12 Au 0.00000000000000 0.00000000000000 0.00000000000000 196.967 -------------------------------- unit cell --------------------------------- Lattice vectors: a 7.588058717000075 0.000000000000000 0.000000000000000 b -3.794029358500037 6.571451614330019 0.000000000000000 c 0.000000000000000 0.000000000000000 16.588980280000001 Atomic positions (fractional): *1 Na 0.38279092453291 0.33333333333333 0.08333333333333 22.990 > 1 2 Na 0.95054240880042 0.61720907546709 0.08333333333333 22.990 > 2 3 Na 0.66666666666667 0.04945759119958 0.08333333333333 22.990 > 3 4 Na 0.28387574213375 0.00000000000000 0.25000000000000 22.990 > 4 5 Na 0.71612425786624 0.71612425786624 0.25000000000000 22.990 > 5 6 Na 0.00000000000000 0.28387574213375 0.25000000000000 22.990 > 6 7 Na 0.04945759119958 0.66666666666667 0.41666666666667 22.990 > 1 8 Na 0.61720907546709 0.95054240880042 0.41666666666667 22.990 > 2 9 Na 0.33333333333333 0.38279092453291 0.41666666666667 22.990 > 3 10 Na 0.95054240880042 0.33333333333333 0.58333333333333 22.990 > 4 11 Na 0.38279092453291 0.04945759119958 0.58333333333333 22.990 > 5 12 Na 0.66666666666667 0.61720907546709 0.58333333333333 22.990 > 6 13 Na 0.71612425786624 0.00000000000000 0.75000000000000 22.990 > 1 14 Na 0.28387574213375 0.28387574213375 0.75000000000000 22.990 > 2 15 Na 0.00000000000000 0.71612425786624 0.75000000000000 22.990 > 3 16 Na 0.61720907546709 0.66666666666667 0.91666666666667 22.990 > 4 17 Na 0.04945759119958 0.38279092453291 0.91666666666667 22.990 > 5 18 Na 0.33333333333333 0.95054240880042 0.91666666666667 22.990 > 6 *19 S 0.33333333333333 0.66666666666667 0.02865885582844 32.065 > 7 20 S 0.33333333333333 0.66666666666667 0.80467447750490 32.065 > 8 21 S 0.33333333333333 0.66666666666667 0.52865885582843 32.065 > 9 22 S 0.33333333333333 0.66666666666667 0.30467447750490 32.065 > 10 23 S 0.00000000000000 0.00000000000000 0.36199218916177 32.065 > 7 24 S 0.00000000000000 0.00000000000000 0.13800781083823 32.065 > 8 25 S 0.00000000000000 0.00000000000000 0.86199218916177 32.065 > 9 26 S 0.00000000000000 0.00000000000000 0.63800781083823 32.065 > 10 27 S 0.66666666666667 0.33333333333333 0.69532552249510 32.065 > 7 28 S 0.66666666666667 0.33333333333333 0.47134114417156 32.065 > 8 29 S 0.66666666666667 0.33333333333333 0.19532552249510 32.065 > 9 30 S 0.66666666666667 0.33333333333333 0.97134114417157 32.065 > 10 *31 Au 0.33333333333333 0.66666666666667 0.16666666666667 196.967 > 11 32 Au 0.00000000000000 0.00000000000000 0.00000000000000 196.967 > 12 33 Au 0.00000000000000 0.00000000000000 0.50000000000000 196.967 > 11 34 Au 0.66666666666667 0.33333333333333 0.33333333333333 196.967 > 12 35 Au 0.66666666666667 0.33333333333333 0.83333333333333 196.967 > 11 36 Au 0.33333333333333 0.66666666666667 0.66666666666667 196.967 > 12 -------------------------------- super cell -------------------------------- Lattice vectors: a 15.176117434000149 0.000000000000000 0.000000000000000 b -7.588058717000074 13.142903228660037 0.000000000000000 c 0.000000000000000 0.000000000000000 16.588980280000001 Atomic positions (fractional): *1 Na 0.19139546226646 0.16666666666667 0.08333333333333 22.990 > 1 2 Na 0.69139546226646 0.16666666666667 0.08333333333333 22.990 > 1 3 Na 0.19139546226646 0.66666666666667 0.08333333333333 22.990 > 1 4 Na 0.69139546226646 0.66666666666667 0.08333333333333 22.990 > 1 5 Na 0.47527120440021 0.30860453773354 0.08333333333333 22.990 > 2 6 Na 0.97527120440021 0.30860453773354 0.08333333333333 22.990 > 2 7 Na 0.47527120440021 0.80860453773354 0.08333333333333 22.990 > 2 8 Na 0.97527120440021 0.80860453773354 0.08333333333333 22.990 > 2 9 Na 0.33333333333333 0.02472879559979 0.08333333333333 22.990 > 3 10 Na 0.83333333333333 0.02472879559979 0.08333333333333 22.990 > 3 11 Na 0.33333333333333 0.52472879559979 0.08333333333333 22.990 > 3 12 Na 0.83333333333333 0.52472879559979 0.08333333333333 22.990 > 3 13 Na 0.14193787106688 0.00000000000000 0.25000000000000 22.990 > 4 14 Na 0.64193787106688 0.00000000000000 0.25000000000000 22.990 > 4 15 Na 0.14193787106688 0.50000000000000 0.25000000000000 22.990 > 4 16 Na 0.64193787106688 0.50000000000000 0.25000000000000 22.990 > 4 17 Na 0.35806212893312 0.35806212893312 0.25000000000000 22.990 > 5 18 Na 0.85806212893312 0.35806212893312 0.25000000000000 22.990 > 5 19 Na 0.35806212893312 0.85806212893312 0.25000000000000 22.990 > 5 20 Na 0.85806212893312 0.85806212893312 0.25000000000000 22.990 > 5 21 Na 0.00000000000000 0.14193787106688 0.25000000000000 22.990 > 6 22 Na 0.50000000000000 0.14193787106688 0.25000000000000 22.990 > 6 23 Na 0.00000000000000 0.64193787106688 0.25000000000000 22.990 > 6 24 Na 0.50000000000000 0.64193787106688 0.25000000000000 22.990 > 6 25 Na 0.02472879559979 0.33333333333333 0.41666666666667 22.990 > 1 26 Na 0.52472879559979 0.33333333333333 0.41666666666667 22.990 > 1 27 Na 0.02472879559979 0.83333333333333 0.41666666666667 22.990 > 1 28 Na 0.52472879559979 0.83333333333333 0.41666666666667 22.990 > 1 29 Na 0.30860453773354 0.47527120440021 0.41666666666667 22.990 > 2 30 Na 0.80860453773354 0.47527120440021 0.41666666666667 22.990 > 2 31 Na 0.30860453773354 0.97527120440021 0.41666666666667 22.990 > 2 32 Na 0.80860453773354 0.97527120440021 0.41666666666667 22.990 > 2 33 Na 0.16666666666667 0.19139546226646 0.41666666666667 22.990 > 3 34 Na 0.66666666666667 0.19139546226646 0.41666666666667 22.990 > 3 35 Na 0.16666666666667 0.69139546226646 0.41666666666667 22.990 > 3 36 Na 0.66666666666667 0.69139546226646 0.41666666666667 22.990 > 3 37 Na 0.47527120440021 0.16666666666667 0.58333333333333 22.990 > 4 38 Na 0.97527120440021 0.16666666666667 0.58333333333333 22.990 > 4 39 Na 0.47527120440021 0.66666666666667 0.58333333333333 22.990 > 4 40 Na 0.97527120440021 0.66666666666667 0.58333333333333 22.990 > 4 41 Na 0.19139546226646 0.02472879559979 0.58333333333333 22.990 > 5 42 Na 0.69139546226646 0.02472879559979 0.58333333333333 22.990 > 5 43 Na 0.19139546226646 0.52472879559979 0.58333333333333 22.990 > 5 44 Na 0.69139546226646 0.52472879559979 0.58333333333333 22.990 > 5 45 Na 0.33333333333333 0.30860453773354 0.58333333333333 22.990 > 6 46 Na 0.83333333333333 0.30860453773354 0.58333333333333 22.990 > 6 47 Na 0.33333333333333 0.80860453773354 0.58333333333333 22.990 > 6 48 Na 0.83333333333333 0.80860453773354 0.58333333333333 22.990 > 6 49 Na 0.35806212893312 0.00000000000000 0.75000000000000 22.990 > 1 50 Na 0.85806212893312 0.00000000000000 0.75000000000000 22.990 > 1 51 Na 0.35806212893312 0.50000000000000 0.75000000000000 22.990 > 1 52 Na 0.85806212893312 0.50000000000000 0.75000000000000 22.990 > 1 53 Na 0.14193787106688 0.14193787106688 0.75000000000000 22.990 > 2 54 Na 0.64193787106688 0.14193787106688 0.75000000000000 22.990 > 2 55 Na 0.14193787106688 0.64193787106688 0.75000000000000 22.990 > 2 56 Na 0.64193787106688 0.64193787106688 0.75000000000000 22.990 > 2 57 Na 0.00000000000000 0.35806212893312 0.75000000000000 22.990 > 3 58 Na 0.50000000000000 0.35806212893312 0.75000000000000 22.990 > 3 59 Na 0.00000000000000 0.85806212893312 0.75000000000000 22.990 > 3 60 Na 0.50000000000000 0.85806212893312 0.75000000000000 22.990 > 3 61 Na 0.30860453773354 0.33333333333333 0.91666666666667 22.990 > 4 62 Na 0.80860453773354 0.33333333333333 0.91666666666667 22.990 > 4 63 Na 0.30860453773354 0.83333333333333 0.91666666666667 22.990 > 4 64 Na 0.80860453773354 0.83333333333333 0.91666666666667 22.990 > 4 65 Na 0.02472879559979 0.19139546226646 0.91666666666667 22.990 > 5 66 Na 0.52472879559979 0.19139546226646 0.91666666666667 22.990 > 5 67 Na 0.02472879559979 0.69139546226646 0.91666666666667 22.990 > 5 68 Na 0.52472879559979 0.69139546226646 0.91666666666667 22.990 > 5 69 Na 0.16666666666667 0.47527120440021 0.91666666666667 22.990 > 6 70 Na 0.66666666666667 0.47527120440021 0.91666666666667 22.990 > 6 71 Na 0.16666666666667 0.97527120440021 0.91666666666667 22.990 > 6 72 Na 0.66666666666667 0.97527120440021 0.91666666666667 22.990 > 6 *73 S 0.16666666666667 0.33333333333333 0.02865885582844 32.065 > 7 74 S 0.66666666666667 0.33333333333333 0.02865885582844 32.065 > 7 75 S 0.16666666666667 0.83333333333333 0.02865885582844 32.065 > 7 76 S 0.66666666666667 0.83333333333333 0.02865885582844 32.065 > 7 77 S 0.16666666666667 0.33333333333333 0.80467447750490 32.065 > 8 78 S 0.66666666666667 0.33333333333333 0.80467447750490 32.065 > 8 79 S 0.16666666666667 0.83333333333333 0.80467447750490 32.065 > 8 80 S 0.66666666666667 0.83333333333333 0.80467447750490 32.065 > 8 81 S 0.16666666666667 0.33333333333333 0.52865885582843 32.065 > 9 82 S 0.66666666666667 0.33333333333333 0.52865885582843 32.065 > 9 83 S 0.16666666666667 0.83333333333333 0.52865885582843 32.065 > 9 84 S 0.66666666666667 0.83333333333333 0.52865885582843 32.065 > 9 85 S 0.16666666666667 0.33333333333333 0.30467447750490 32.065 > 10 86 S 0.66666666666667 0.33333333333333 0.30467447750490 32.065 > 10 87 S 0.16666666666667 0.83333333333333 0.30467447750490 32.065 > 10 88 S 0.66666666666667 0.83333333333333 0.30467447750490 32.065 > 10 89 S 0.00000000000000 0.00000000000000 0.36199218916177 32.065 > 7 90 S 0.50000000000000 0.00000000000000 0.36199218916177 32.065 > 7 91 S 0.00000000000000 0.50000000000000 0.36199218916177 32.065 > 7 92 S 0.50000000000000 0.50000000000000 0.36199218916177 32.065 > 7 93 S 0.00000000000000 0.00000000000000 0.13800781083823 32.065 > 8 94 S 0.50000000000000 0.00000000000000 0.13800781083823 32.065 > 8 95 S 0.00000000000000 0.50000000000000 0.13800781083823 32.065 > 8 96 S 0.50000000000000 0.50000000000000 0.13800781083823 32.065 > 8 97 S 0.00000000000000 0.00000000000000 0.86199218916177 32.065 > 9 98 S 0.50000000000000 0.00000000000000 0.86199218916177 32.065 > 9 99 S 0.00000000000000 0.50000000000000 0.86199218916177 32.065 > 9 100 S 0.50000000000000 0.50000000000000 0.86199218916177 32.065 > 9 101 S 0.00000000000000 0.00000000000000 0.63800781083823 32.065 > 10 102 S 0.50000000000000 0.00000000000000 0.63800781083823 32.065 > 10 103 S 0.00000000000000 0.50000000000000 0.63800781083823 32.065 > 10 104 S 0.50000000000000 0.50000000000000 0.63800781083823 32.065 > 10 105 S 0.33333333333333 0.16666666666667 0.69532552249510 32.065 > 7 106 S 0.83333333333333 0.16666666666667 0.69532552249510 32.065 > 7 107 S 0.33333333333333 0.66666666666667 0.69532552249510 32.065 > 7 108 S 0.83333333333333 0.66666666666667 0.69532552249510 32.065 > 7 109 S 0.33333333333333 0.16666666666667 0.47134114417156 32.065 > 8 110 S 0.83333333333333 0.16666666666667 0.47134114417156 32.065 > 8 111 S 0.33333333333333 0.66666666666667 0.47134114417156 32.065 > 8 112 S 0.83333333333333 0.66666666666667 0.47134114417156 32.065 > 8 113 S 0.33333333333333 0.16666666666667 0.19532552249510 32.065 > 9 114 S 0.83333333333333 0.16666666666667 0.19532552249510 32.065 > 9 115 S 0.33333333333333 0.66666666666667 0.19532552249510 32.065 > 9 116 S 0.83333333333333 0.66666666666667 0.19532552249510 32.065 > 9 117 S 0.33333333333333 0.16666666666667 0.97134114417157 32.065 > 10 118 S 0.83333333333333 0.16666666666667 0.97134114417157 32.065 > 10 119 S 0.33333333333333 0.66666666666667 0.97134114417157 32.065 > 10 120 S 0.83333333333333 0.66666666666667 0.97134114417157 32.065 > 10 *121 Au 0.16666666666667 0.33333333333333 0.16666666666667 196.967 > 11 122 Au 0.66666666666667 0.33333333333333 0.16666666666667 196.967 > 11 123 Au 0.16666666666667 0.83333333333333 0.16666666666667 196.967 > 11 124 Au 0.66666666666667 0.83333333333333 0.16666666666667 196.967 > 11 125 Au 0.00000000000000 0.00000000000000 0.00000000000000 196.967 > 12 126 Au 0.50000000000000 0.00000000000000 0.00000000000000 196.967 > 12 127 Au 0.00000000000000 0.50000000000000 0.00000000000000 196.967 > 12 128 Au 0.50000000000000 0.50000000000000 0.00000000000000 196.967 > 12 129 Au 0.00000000000000 0.00000000000000 0.50000000000000 196.967 > 11 130 Au 0.50000000000000 0.00000000000000 0.50000000000000 196.967 > 11 131 Au 0.00000000000000 0.50000000000000 0.50000000000000 196.967 > 11 132 Au 0.50000000000000 0.50000000000000 0.50000000000000 196.967 > 11 133 Au 0.33333333333333 0.16666666666667 0.33333333333333 196.967 > 12 134 Au 0.83333333333333 0.16666666666667 0.33333333333333 196.967 > 12 135 Au 0.33333333333333 0.66666666666667 0.33333333333333 196.967 > 12 136 Au 0.83333333333333 0.66666666666667 0.33333333333333 196.967 > 12 137 Au 0.33333333333333 0.16666666666667 0.83333333333333 196.967 > 11 138 Au 0.83333333333333 0.16666666666667 0.83333333333333 196.967 > 11 139 Au 0.33333333333333 0.66666666666667 0.83333333333333 196.967 > 11 140 Au 0.83333333333333 0.66666666666667 0.83333333333333 196.967 > 11 141 Au 0.16666666666667 0.33333333333333 0.66666666666667 196.967 > 12 142 Au 0.66666666666667 0.33333333333333 0.66666666666667 196.967 > 12 143 Au 0.16666666666667 0.83333333333333 0.66666666666667 196.967 > 12 144 Au 0.66666666666667 0.83333333333333 0.66666666666667 196.967 > 12 ---------------------------------------------------------------------------- NAC parameters were read from "phonopy_mlp_eval_fc2_dataset.yaml.xz". --------------------------- Dielectric constant ---------------------------- 3.7754451 -0.0000000 0.0000000 -0.0000000 3.7754451 0.0000000 0.0000000 0.0000000 5.5752051 -------------------------- Born effective charges -------------------------- 1 Na 1.1455631 -0.0000000 0.0000000 0.0000000 1.0836919 0.0508989 0.0000000 0.1659805 1.0857670 2 Na 1.0991597 0.0267910 0.0440798 0.0267910 1.1300953 -0.0254495 0.1437433 -0.0829903 1.0857670 3 Na 1.0991597 -0.0267910 -0.0440798 -0.0267910 1.1300953 -0.0254495 -0.1437433 -0.0829903 1.0857670 4 Na 1.1455631 -0.0000000 0.0000000 0.0000000 1.0836919 0.0508989 0.0000000 0.1659805 1.0857670 5 Na 1.0991597 0.0267910 0.0440798 0.0267910 1.1300953 -0.0254495 0.1437433 -0.0829903 1.0857670 6 Na 1.0991597 -0.0267910 -0.0440798 -0.0267910 1.1300953 -0.0254495 -0.1437433 -0.0829903 1.0857670 7 S -1.4030807 0.0001536 0.0000000 -0.0001536 -1.4030807 -0.0000000 0.0000000 0.0000000 -2.4166999 8 S -1.4030807 -0.0001536 0.0000000 0.0001536 -1.4030807 -0.0000000 0.0000000 0.0000000 -2.4166999 9 S -1.4030807 -0.0001536 0.0000000 0.0001536 -1.4030807 -0.0000000 0.0000000 0.0000000 -2.4166999 10 S -1.4030807 0.0001536 0.0000000 -0.0001536 -1.4030807 -0.0000000 0.0000000 0.0000000 -2.4166999 11 Au -0.5377211 -0.0024785 0.0000000 0.0024785 -0.5377211 -0.0000000 0.0000000 0.0000000 1.5760987 12 Au -0.5377211 0.0024785 0.0000000 -0.0024785 -0.5377211 -0.0000000 0.0000000 0.0000000 1.5760987 ---------------------------------------------------------------------------- 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: 9936/9936 Construct permutation basis matrix. Finding block diagonal structure in projector. Using scipy connected_components. Rank of projector: 715 Number of blocks in projector: 376 Finding block diagonal structure in projector. Using scipy connected_components. Number of blocks in projector (Sum rule): 3 --- Eigsh_solver_block: 1 / 3 --- Block_size: 338 Use standard eigh solver. --- Eigsh_solver_block: 2 / 3 --- Block_size: 272 Use standard eigh solver. --- Eigsh_solver_block: 3 / 3 --- Block_size: 105 Use standard eigh solver. Tree of FC basis block matrices: - (715, 704), data: False |-- (105, 102), data: True |-- (272, 270), data: True |-- (338, 332), data: True ----- Solver_atoms: 1 -- 144 / 144 Time (Solver_compr_matrix_reshape): 0.023 Solver_block: 100 / 160 - Time: 0.777 Solver_block: 160 / 160 - Time: 0.528 Solver: Calculate X.T @ X and X.T @ y (disp @ compr @ eigvecs).T @ (disp @ compr @ eigvecs): 1.334 --------------------------------- Symfc end -------------------------------- Max drift of force constants: 0.00000000 (zz) 0.00000000 (zz) Permutation basis: 432/432 Permutation basis: 9936/9936 Construct permutation basis matrix. Finding block diagonal structure in projector. Using scipy connected_components. Rank of projector: 715 Number of blocks in projector: 376 Finding block diagonal structure in projector. Using scipy connected_components. Number of blocks in projector (Sum rule): 3 --- Eigsh_solver_block: 1 / 3 --- Block_size: 338 Use standard eigh solver. --- Eigsh_solver_block: 2 / 3 --- Block_size: 272 Use standard eigh solver. --- Eigsh_solver_block: 3 / 3 --- Block_size: 105 Use standard eigh solver. Tree of FC basis block matrices: - (715, 704), data: False |-- (105, 102), data: True |-- (272, 270), data: True |-- (338, 332), data: True Max drift after symmetrization by symfc projector: 0.00000000 (xx) 0.00000000 (xx) Force constants are written into "force_constants.hdf5". ---------------------------------------------------------------------------- One of the following run modes may be specified for phonon calculations. - Mesh sampling (MESH, --mesh) - Q-points (QPOINTS, --qpoints) - Band structure (BAND, --band) - Animation (ANIME, --anime) - Modulation (MODULATION, --modulation) - Characters of Irreps (IRREPS, --irreps) - Create displacements (CREATE_DISPLACEMENTS, -d) ---------------------------------------------------------------------------- Summary of calculation was written in "phonopy.yaml". -------------------------[time 2026-01-08 01:35:44]------------------------- _ ___ _ __ __| | / _ \ '_ \ / _` | | __/ | | | (_| | \___|_| |_|\__,_| ---------------------------- ------ calculate fc3 ------- ---------------------------- _ _____ _ __ | |__ ___ _ __ ___|___ / _ __ _ _ | '_ \| '_ \ / _ \| '_ \ / _ \ |_ \| '_ \| | | | | |_) | | | | (_) | | | | (_) |__) | |_) | |_| | | .__/|_| |_|\___/|_| |_|\___/____/| .__/ \__, | |_| |_| |___/ 3.23.0 -------------------------[time 2026-01-08 01:35:44]------------------------- 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 2 1] Primitive matrix: [ 0.66666667 -0.33333333 -0.33333333] [ 0.33333333 0.33333333 -0.66666667] [0.33333333 0.33333333 0.33333333] Spacegroup: R-3c (167) ------------------------------ primitive cell ------------------------------ Lattice vectors: a 3.794029358500041 2.190483871443337 5.529660093333328 b -3.794029358500033 2.190483871443337 5.529660093333328 c 0.000000000000003 -4.380967742886681 5.529660093333328 Atomic positions (fractional): 1 Na 0.46612425786624 0.03387574213376 0.75000000000000 22.990 2 Na 0.03387574213375 0.75000000000000 0.46612425786624 22.990 3 Na 0.75000000000000 0.46612425786624 0.03387574213375 22.990 4 Na 0.53387574213375 0.96612425786625 0.25000000000000 22.990 5 Na 0.96612425786624 0.25000000000000 0.53387574213376 22.990 6 Na 0.25000000000000 0.53387574213376 0.96612425786625 22.990 7 S 0.36199218916177 0.36199218916177 0.36199218916177 32.065 8 S 0.13800781083823 0.13800781083824 0.13800781083823 32.065 9 S 0.86199218916177 0.86199218916177 0.86199218916177 32.065 10 S 0.63800781083823 0.63800781083823 0.63800781083823 32.065 11 Au 0.50000000000000 0.50000000000000 0.50000000000000 196.967 12 Au 0.00000000000000 0.00000000000000 0.00000000000000 196.967 -------------------------------- supercell --------------------------------- Lattice vectors: a 15.176117434000149 0.000000000000000 0.000000000000000 b -7.588058717000074 13.142903228660037 0.000000000000000 c 0.000000000000000 0.000000000000000 16.588980280000001 Atomic positions (fractional): 1 Na 0.19139546226646 0.16666666666667 0.08333333333333 22.990 > 1 2 Na 0.69139546226646 0.16666666666667 0.08333333333333 22.990 > 1 3 Na 0.19139546226646 0.66666666666667 0.08333333333333 22.990 > 1 4 Na 0.69139546226646 0.66666666666667 0.08333333333333 22.990 > 1 5 Na 0.47527120440021 0.30860453773354 0.08333333333333 22.990 > 5 6 Na 0.97527120440021 0.30860453773354 0.08333333333333 22.990 > 5 7 Na 0.47527120440021 0.80860453773354 0.08333333333333 22.990 > 5 8 Na 0.97527120440021 0.80860453773354 0.08333333333333 22.990 > 5 9 Na 0.33333333333333 0.02472879559979 0.08333333333333 22.990 > 9 10 Na 0.83333333333333 0.02472879559979 0.08333333333333 22.990 > 9 11 Na 0.33333333333333 0.52472879559979 0.08333333333333 22.990 > 9 12 Na 0.83333333333333 0.52472879559979 0.08333333333333 22.990 > 9 13 Na 0.14193787106688 0.00000000000000 0.25000000000000 22.990 > 13 14 Na 0.64193787106688 0.00000000000000 0.25000000000000 22.990 > 13 15 Na 0.14193787106688 0.50000000000000 0.25000000000000 22.990 > 13 16 Na 0.64193787106688 0.50000000000000 0.25000000000000 22.990 > 13 17 Na 0.35806212893312 0.35806212893312 0.25000000000000 22.990 > 17 18 Na 0.85806212893312 0.35806212893312 0.25000000000000 22.990 > 17 19 Na 0.35806212893312 0.85806212893312 0.25000000000000 22.990 > 17 20 Na 0.85806212893312 0.85806212893312 0.25000000000000 22.990 > 17 21 Na 0.00000000000000 0.14193787106688 0.25000000000000 22.990 > 21 22 Na 0.50000000000000 0.14193787106688 0.25000000000000 22.990 > 21 23 Na 0.00000000000000 0.64193787106688 0.25000000000000 22.990 > 21 24 Na 0.50000000000000 0.64193787106688 0.25000000000000 22.990 > 21 25 Na 0.02472879559979 0.33333333333333 0.41666666666667 22.990 > 1 26 Na 0.52472879559979 0.33333333333333 0.41666666666667 22.990 > 1 27 Na 0.02472879559979 0.83333333333333 0.41666666666667 22.990 > 1 28 Na 0.52472879559979 0.83333333333333 0.41666666666667 22.990 > 1 29 Na 0.30860453773354 0.47527120440021 0.41666666666667 22.990 > 5 30 Na 0.80860453773354 0.47527120440021 0.41666666666667 22.990 > 5 31 Na 0.30860453773354 0.97527120440021 0.41666666666667 22.990 > 5 32 Na 0.80860453773354 0.97527120440021 0.41666666666667 22.990 > 5 33 Na 0.16666666666667 0.19139546226646 0.41666666666667 22.990 > 9 34 Na 0.66666666666667 0.19139546226646 0.41666666666667 22.990 > 9 35 Na 0.16666666666667 0.69139546226646 0.41666666666667 22.990 > 9 36 Na 0.66666666666667 0.69139546226646 0.41666666666667 22.990 > 9 37 Na 0.47527120440021 0.16666666666667 0.58333333333333 22.990 > 13 38 Na 0.97527120440021 0.16666666666667 0.58333333333333 22.990 > 13 39 Na 0.47527120440021 0.66666666666667 0.58333333333333 22.990 > 13 40 Na 0.97527120440021 0.66666666666667 0.58333333333333 22.990 > 13 41 Na 0.19139546226646 0.02472879559979 0.58333333333333 22.990 > 17 42 Na 0.69139546226646 0.02472879559979 0.58333333333333 22.990 > 17 43 Na 0.19139546226646 0.52472879559979 0.58333333333333 22.990 > 17 44 Na 0.69139546226646 0.52472879559979 0.58333333333333 22.990 > 17 45 Na 0.33333333333333 0.30860453773354 0.58333333333333 22.990 > 21 46 Na 0.83333333333333 0.30860453773354 0.58333333333333 22.990 > 21 47 Na 0.33333333333333 0.80860453773354 0.58333333333333 22.990 > 21 48 Na 0.83333333333333 0.80860453773354 0.58333333333333 22.990 > 21 49 Na 0.35806212893312 0.00000000000000 0.75000000000000 22.990 > 1 50 Na 0.85806212893312 0.00000000000000 0.75000000000000 22.990 > 1 51 Na 0.35806212893312 0.50000000000000 0.75000000000000 22.990 > 1 52 Na 0.85806212893312 0.50000000000000 0.75000000000000 22.990 > 1 53 Na 0.14193787106688 0.14193787106688 0.75000000000000 22.990 > 5 54 Na 0.64193787106688 0.14193787106688 0.75000000000000 22.990 > 5 55 Na 0.14193787106688 0.64193787106688 0.75000000000000 22.990 > 5 56 Na 0.64193787106688 0.64193787106688 0.75000000000000 22.990 > 5 57 Na 0.00000000000000 0.35806212893312 0.75000000000000 22.990 > 9 58 Na 0.50000000000000 0.35806212893312 0.75000000000000 22.990 > 9 59 Na 0.00000000000000 0.85806212893312 0.75000000000000 22.990 > 9 60 Na 0.50000000000000 0.85806212893312 0.75000000000000 22.990 > 9 61 Na 0.30860453773354 0.33333333333333 0.91666666666667 22.990 > 13 62 Na 0.80860453773354 0.33333333333333 0.91666666666667 22.990 > 13 63 Na 0.30860453773354 0.83333333333333 0.91666666666667 22.990 > 13 64 Na 0.80860453773354 0.83333333333333 0.91666666666667 22.990 > 13 65 Na 0.02472879559979 0.19139546226646 0.91666666666667 22.990 > 17 66 Na 0.52472879559979 0.19139546226646 0.91666666666667 22.990 > 17 67 Na 0.02472879559979 0.69139546226646 0.91666666666667 22.990 > 17 68 Na 0.52472879559979 0.69139546226646 0.91666666666667 22.990 > 17 69 Na 0.16666666666667 0.47527120440021 0.91666666666667 22.990 > 21 70 Na 0.66666666666667 0.47527120440021 0.91666666666667 22.990 > 21 71 Na 0.16666666666667 0.97527120440021 0.91666666666667 22.990 > 21 72 Na 0.66666666666667 0.97527120440021 0.91666666666667 22.990 > 21 73 S 0.16666666666667 0.33333333333333 0.02865885582844 32.065 > 73 74 S 0.66666666666667 0.33333333333333 0.02865885582844 32.065 > 73 75 S 0.16666666666667 0.83333333333333 0.02865885582844 32.065 > 73 76 S 0.66666666666667 0.83333333333333 0.02865885582844 32.065 > 73 77 S 0.16666666666667 0.33333333333333 0.80467447750490 32.065 > 77 78 S 0.66666666666667 0.33333333333333 0.80467447750490 32.065 > 77 79 S 0.16666666666667 0.83333333333333 0.80467447750490 32.065 > 77 80 S 0.66666666666667 0.83333333333333 0.80467447750490 32.065 > 77 81 S 0.16666666666667 0.33333333333333 0.52865885582843 32.065 > 81 82 S 0.66666666666667 0.33333333333333 0.52865885582843 32.065 > 81 83 S 0.16666666666667 0.83333333333333 0.52865885582843 32.065 > 81 84 S 0.66666666666667 0.83333333333333 0.52865885582843 32.065 > 81 85 S 0.16666666666667 0.33333333333333 0.30467447750490 32.065 > 85 86 S 0.66666666666667 0.33333333333333 0.30467447750490 32.065 > 85 87 S 0.16666666666667 0.83333333333333 0.30467447750490 32.065 > 85 88 S 0.66666666666667 0.83333333333333 0.30467447750490 32.065 > 85 89 S 0.00000000000000 0.00000000000000 0.36199218916177 32.065 > 73 90 S 0.50000000000000 0.00000000000000 0.36199218916177 32.065 > 73 91 S 0.00000000000000 0.50000000000000 0.36199218916177 32.065 > 73 92 S 0.50000000000000 0.50000000000000 0.36199218916177 32.065 > 73 93 S 0.00000000000000 0.00000000000000 0.13800781083823 32.065 > 77 94 S 0.50000000000000 0.00000000000000 0.13800781083823 32.065 > 77 95 S 0.00000000000000 0.50000000000000 0.13800781083823 32.065 > 77 96 S 0.50000000000000 0.50000000000000 0.13800781083823 32.065 > 77 97 S 0.00000000000000 0.00000000000000 0.86199218916177 32.065 > 81 98 S 0.50000000000000 0.00000000000000 0.86199218916177 32.065 > 81 99 S 0.00000000000000 0.50000000000000 0.86199218916177 32.065 > 81 100 S 0.50000000000000 0.50000000000000 0.86199218916177 32.065 > 81 101 S 0.00000000000000 0.00000000000000 0.63800781083823 32.065 > 85 102 S 0.50000000000000 0.00000000000000 0.63800781083823 32.065 > 85 103 S 0.00000000000000 0.50000000000000 0.63800781083823 32.065 > 85 104 S 0.50000000000000 0.50000000000000 0.63800781083823 32.065 > 85 105 S 0.33333333333333 0.16666666666667 0.69532552249510 32.065 > 73 106 S 0.83333333333333 0.16666666666667 0.69532552249510 32.065 > 73 107 S 0.33333333333333 0.66666666666667 0.69532552249510 32.065 > 73 108 S 0.83333333333333 0.66666666666667 0.69532552249510 32.065 > 73 109 S 0.33333333333333 0.16666666666667 0.47134114417156 32.065 > 77 110 S 0.83333333333333 0.16666666666667 0.47134114417156 32.065 > 77 111 S 0.33333333333333 0.66666666666667 0.47134114417156 32.065 > 77 112 S 0.83333333333333 0.66666666666667 0.47134114417156 32.065 > 77 113 S 0.33333333333333 0.16666666666667 0.19532552249510 32.065 > 81 114 S 0.83333333333333 0.16666666666667 0.19532552249510 32.065 > 81 115 S 0.33333333333333 0.66666666666667 0.19532552249510 32.065 > 81 116 S 0.83333333333333 0.66666666666667 0.19532552249510 32.065 > 81 117 S 0.33333333333333 0.16666666666667 0.97134114417157 32.065 > 85 118 S 0.83333333333333 0.16666666666667 0.97134114417157 32.065 > 85 119 S 0.33333333333333 0.66666666666667 0.97134114417157 32.065 > 85 120 S 0.83333333333333 0.66666666666667 0.97134114417157 32.065 > 85 121 Au 0.16666666666667 0.33333333333333 0.16666666666667 196.967 > 121 122 Au 0.66666666666667 0.33333333333333 0.16666666666667 196.967 > 121 123 Au 0.16666666666667 0.83333333333333 0.16666666666667 196.967 > 121 124 Au 0.66666666666667 0.83333333333333 0.16666666666667 196.967 > 121 125 Au 0.00000000000000 0.00000000000000 0.00000000000000 196.967 > 125 126 Au 0.50000000000000 0.00000000000000 0.00000000000000 196.967 > 125 127 Au 0.00000000000000 0.50000000000000 0.00000000000000 196.967 > 125 128 Au 0.50000000000000 0.50000000000000 0.00000000000000 196.967 > 125 129 Au 0.00000000000000 0.00000000000000 0.50000000000000 196.967 > 121 130 Au 0.50000000000000 0.00000000000000 0.50000000000000 196.967 > 121 131 Au 0.00000000000000 0.50000000000000 0.50000000000000 196.967 > 121 132 Au 0.50000000000000 0.50000000000000 0.50000000000000 196.967 > 121 133 Au 0.33333333333333 0.16666666666667 0.33333333333333 196.967 > 125 134 Au 0.83333333333333 0.16666666666667 0.33333333333333 196.967 > 125 135 Au 0.33333333333333 0.66666666666667 0.33333333333333 196.967 > 125 136 Au 0.83333333333333 0.66666666666667 0.33333333333333 196.967 > 125 137 Au 0.33333333333333 0.16666666666667 0.83333333333333 196.967 > 121 138 Au 0.83333333333333 0.16666666666667 0.83333333333333 196.967 > 121 139 Au 0.33333333333333 0.66666666666667 0.83333333333333 196.967 > 121 140 Au 0.83333333333333 0.66666666666667 0.83333333333333 196.967 > 121 141 Au 0.16666666666667 0.33333333333333 0.66666666666667 196.967 > 125 142 Au 0.66666666666667 0.33333333333333 0.66666666666667 196.967 > 125 143 Au 0.16666666666667 0.83333333333333 0.66666666666667 196.967 > 125 144 Au 0.66666666666667 0.83333333333333 0.66666666666667 196.967 > 125 ---------------------------------------------------------------------------- NAC parameters were read from "phono3py_mlp_eval_fc3_disp.yaml.xz". --------------------------- Dielectric constant ---------------------------- 3.7754451 -0.0000000 0.0000000 -0.0000000 3.7754451 0.0000000 0.0000000 0.0000000 5.5752051 -------------------------- Born effective charges -------------------------- 1 Na 1.1455631 -0.0000000 0.0000000 0.0000000 1.0836919 0.0508989 0.0000000 0.1659805 1.0857670 2 Na 1.0991597 0.0267910 0.0440798 0.0267910 1.1300953 -0.0254495 0.1437433 -0.0829903 1.0857670 3 Na 1.0991597 -0.0267910 -0.0440798 -0.0267910 1.1300953 -0.0254495 -0.1437433 -0.0829903 1.0857670 4 Na 1.1455631 -0.0000000 0.0000000 0.0000000 1.0836919 0.0508989 0.0000000 0.1659805 1.0857670 5 Na 1.0991597 0.0267910 0.0440798 0.0267910 1.1300953 -0.0254495 0.1437433 -0.0829903 1.0857670 6 Na 1.0991597 -0.0267910 -0.0440798 -0.0267910 1.1300953 -0.0254495 -0.1437433 -0.0829903 1.0857670 7 S -1.4030807 0.0001536 0.0000000 -0.0001536 -1.4030807 -0.0000000 0.0000000 0.0000000 -2.4166999 8 S -1.4030807 -0.0001536 0.0000000 0.0001536 -1.4030807 -0.0000000 0.0000000 0.0000000 -2.4166999 9 S -1.4030807 -0.0001536 0.0000000 0.0001536 -1.4030807 -0.0000000 0.0000000 0.0000000 -2.4166999 10 S -1.4030807 0.0001536 0.0000000 -0.0001536 -1.4030807 -0.0000000 0.0000000 0.0000000 -2.4166999 11 Au -0.5377211 -0.0024785 0.0000000 0.0024785 -0.5377211 -0.0000000 0.0000000 0.0000000 1.5760987 12 Au -0.5377211 0.0024785 0.0000000 -0.0024785 -0.5377211 -0.0000000 0.0000000 0.0000000 1.5760987 ---------------------------------------------------------------------------- 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): [-0.0050 0.0087 0.0000] [ 0.0050 -0.0087 0.0000] [ 0.0000 0.0000 0.0100] [ 0.0000 0.0000 -0.0100] Computing fc3[ 73, x, x ] using numpy.linalg.pinv. Displacements (in Angstrom): [ 0.0100 0.0000 0.0000] [-0.0100 0.0000 0.0000] [ 0.0000 0.0000 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 0.0000 0.0100] [ 0.0000 0.0000 -0.0100] Expanding fc3. Symmetrizing fc3 by traditional approach (N=3). Symmetrizing fc2 by traditional approach (N=3). Max drift of fc3: -0.00000001 (yyy) -0.00000001 (yyy) -0.00000001 (yyy) fc3 was written into "fc3.hdf5". Max drift of fc2: 0.00000006 (xy) 0.00000006 (xy) fc2 was written into "fc2.hdf5". --------------------------- Calculation settings --------------------------- Non-analytical term correction (NAC): True NAC unit conversion factor: 14.39965 BZ integration: Tetrahedron-method Temperatures: 0.0 300.0 Cutoff frequency: 0.01 Frequency conversion factor to THz: 15.63330 ----------- None of ph-ph interaction calculation was performed. ----------- Summary of calculation was written in "phono3py.yaml". -------------------------[time 2026-01-08 01:35:57]------------------------- _ ___ _ __ __| | / _ \ '_ \ / _` | | __/ | | | (_| | \___|_| |_|\__,_| ---------------------------- ------ calculate LTC ------- ---------------------------- _ _____ _ __ | |__ ___ _ __ ___|___ / _ __ _ _ | '_ \| '_ \ / _ \| '_ \ / _ \ |_ \| '_ \| | | | | |_) | | | | (_) | | | | (_) |__) | |_) | |_| | | .__/|_| |_|\___/|_| |_|\___/____/| .__/ \__, | |_| |_| |___/ 3.23.0 -------------------------[time 2026-01-08 01:35:58]------------------------- Compiled with OpenMP support (max 128 threads). Running in phono3py.load mode. Python version 3.14.2 Spglib version 2.6.1 ----------------------------- General settings ----------------------------- Run mode: conductivity-RTA HDF5 data compression filter: gzip Crystal structure was read from "phono3py.yaml". Supercell (dim): [2 2 1] Primitive matrix: [ 0.66666667 -0.33333333 -0.33333333] [ 0.33333333 0.33333333 -0.66666667] [0.33333333 0.33333333 0.33333333] Spacegroup: R-3c (167) ------------------------------ primitive cell ------------------------------ Lattice vectors: a 3.794029358500041 2.190483871443337 5.529660093333328 b -3.794029358500033 2.190483871443337 5.529660093333328 c 0.000000000000003 -4.380967742886681 5.529660093333328 Atomic positions (fractional): 1 Na 0.46612425786624 0.03387574213376 0.75000000000000 22.990 2 Na 0.03387574213375 0.75000000000000 0.46612425786624 22.990 3 Na 0.75000000000000 0.46612425786624 0.03387574213375 22.990 4 Na 0.53387574213375 0.96612425786625 0.25000000000000 22.990 5 Na 0.96612425786624 0.25000000000000 0.53387574213376 22.990 6 Na 0.25000000000000 0.53387574213376 0.96612425786625 22.990 7 S 0.36199218916177 0.36199218916177 0.36199218916177 32.065 8 S 0.13800781083823 0.13800781083824 0.13800781083823 32.065 9 S 0.86199218916177 0.86199218916177 0.86199218916177 32.065 10 S 0.63800781083823 0.63800781083823 0.63800781083823 32.065 11 Au 0.50000000000000 0.50000000000000 0.50000000000000 196.967 12 Au 0.00000000000000 0.00000000000000 0.00000000000000 196.967 -------------------------------- supercell --------------------------------- Lattice vectors: a 15.176117434000149 0.000000000000000 0.000000000000000 b -7.588058717000074 13.142903228660037 0.000000000000000 c 0.000000000000000 0.000000000000000 16.588980280000001 Atomic positions (fractional): 1 Na 0.19139546226646 0.16666666666667 0.08333333333333 22.990 > 1 2 Na 0.69139546226646 0.16666666666667 0.08333333333333 22.990 > 1 3 Na 0.19139546226646 0.66666666666667 0.08333333333333 22.990 > 1 4 Na 0.69139546226646 0.66666666666667 0.08333333333333 22.990 > 1 5 Na 0.47527120440021 0.30860453773354 0.08333333333333 22.990 > 5 6 Na 0.97527120440021 0.30860453773354 0.08333333333333 22.990 > 5 7 Na 0.47527120440021 0.80860453773354 0.08333333333333 22.990 > 5 8 Na 0.97527120440021 0.80860453773354 0.08333333333333 22.990 > 5 9 Na 0.33333333333333 0.02472879559979 0.08333333333333 22.990 > 9 10 Na 0.83333333333333 0.02472879559979 0.08333333333333 22.990 > 9 11 Na 0.33333333333333 0.52472879559979 0.08333333333333 22.990 > 9 12 Na 0.83333333333333 0.52472879559979 0.08333333333333 22.990 > 9 13 Na 0.14193787106688 0.00000000000000 0.25000000000000 22.990 > 13 14 Na 0.64193787106688 0.00000000000000 0.25000000000000 22.990 > 13 15 Na 0.14193787106688 0.50000000000000 0.25000000000000 22.990 > 13 16 Na 0.64193787106688 0.50000000000000 0.25000000000000 22.990 > 13 17 Na 0.35806212893312 0.35806212893312 0.25000000000000 22.990 > 17 18 Na 0.85806212893312 0.35806212893312 0.25000000000000 22.990 > 17 19 Na 0.35806212893312 0.85806212893312 0.25000000000000 22.990 > 17 20 Na 0.85806212893312 0.85806212893312 0.25000000000000 22.990 > 17 21 Na 0.00000000000000 0.14193787106688 0.25000000000000 22.990 > 21 22 Na 0.50000000000000 0.14193787106688 0.25000000000000 22.990 > 21 23 Na 0.00000000000000 0.64193787106688 0.25000000000000 22.990 > 21 24 Na 0.50000000000000 0.64193787106688 0.25000000000000 22.990 > 21 25 Na 0.02472879559979 0.33333333333333 0.41666666666667 22.990 > 1 26 Na 0.52472879559979 0.33333333333333 0.41666666666667 22.990 > 1 27 Na 0.02472879559979 0.83333333333333 0.41666666666667 22.990 > 1 28 Na 0.52472879559979 0.83333333333333 0.41666666666667 22.990 > 1 29 Na 0.30860453773354 0.47527120440021 0.41666666666667 22.990 > 5 30 Na 0.80860453773354 0.47527120440021 0.41666666666667 22.990 > 5 31 Na 0.30860453773354 0.97527120440021 0.41666666666667 22.990 > 5 32 Na 0.80860453773354 0.97527120440021 0.41666666666667 22.990 > 5 33 Na 0.16666666666667 0.19139546226646 0.41666666666667 22.990 > 9 34 Na 0.66666666666667 0.19139546226646 0.41666666666667 22.990 > 9 35 Na 0.16666666666667 0.69139546226646 0.41666666666667 22.990 > 9 36 Na 0.66666666666667 0.69139546226646 0.41666666666667 22.990 > 9 37 Na 0.47527120440021 0.16666666666667 0.58333333333333 22.990 > 13 38 Na 0.97527120440021 0.16666666666667 0.58333333333333 22.990 > 13 39 Na 0.47527120440021 0.66666666666667 0.58333333333333 22.990 > 13 40 Na 0.97527120440021 0.66666666666667 0.58333333333333 22.990 > 13 41 Na 0.19139546226646 0.02472879559979 0.58333333333333 22.990 > 17 42 Na 0.69139546226646 0.02472879559979 0.58333333333333 22.990 > 17 43 Na 0.19139546226646 0.52472879559979 0.58333333333333 22.990 > 17 44 Na 0.69139546226646 0.52472879559979 0.58333333333333 22.990 > 17 45 Na 0.33333333333333 0.30860453773354 0.58333333333333 22.990 > 21 46 Na 0.83333333333333 0.30860453773354 0.58333333333333 22.990 > 21 47 Na 0.33333333333333 0.80860453773354 0.58333333333333 22.990 > 21 48 Na 0.83333333333333 0.80860453773354 0.58333333333333 22.990 > 21 49 Na 0.35806212893312 0.00000000000000 0.75000000000000 22.990 > 1 50 Na 0.85806212893312 0.00000000000000 0.75000000000000 22.990 > 1 51 Na 0.35806212893312 0.50000000000000 0.75000000000000 22.990 > 1 52 Na 0.85806212893312 0.50000000000000 0.75000000000000 22.990 > 1 53 Na 0.14193787106688 0.14193787106688 0.75000000000000 22.990 > 5 54 Na 0.64193787106688 0.14193787106688 0.75000000000000 22.990 > 5 55 Na 0.14193787106688 0.64193787106688 0.75000000000000 22.990 > 5 56 Na 0.64193787106688 0.64193787106688 0.75000000000000 22.990 > 5 57 Na 0.00000000000000 0.35806212893312 0.75000000000000 22.990 > 9 58 Na 0.50000000000000 0.35806212893312 0.75000000000000 22.990 > 9 59 Na 0.00000000000000 0.85806212893312 0.75000000000000 22.990 > 9 60 Na 0.50000000000000 0.85806212893312 0.75000000000000 22.990 > 9 61 Na 0.30860453773354 0.33333333333333 0.91666666666667 22.990 > 13 62 Na 0.80860453773354 0.33333333333333 0.91666666666667 22.990 > 13 63 Na 0.30860453773354 0.83333333333333 0.91666666666667 22.990 > 13 64 Na 0.80860453773354 0.83333333333333 0.91666666666667 22.990 > 13 65 Na 0.02472879559979 0.19139546226646 0.91666666666667 22.990 > 17 66 Na 0.52472879559979 0.19139546226646 0.91666666666667 22.990 > 17 67 Na 0.02472879559979 0.69139546226646 0.91666666666667 22.990 > 17 68 Na 0.52472879559979 0.69139546226646 0.91666666666667 22.990 > 17 69 Na 0.16666666666667 0.47527120440021 0.91666666666667 22.990 > 21 70 Na 0.66666666666667 0.47527120440021 0.91666666666667 22.990 > 21 71 Na 0.16666666666667 0.97527120440021 0.91666666666667 22.990 > 21 72 Na 0.66666666666667 0.97527120440021 0.91666666666667 22.990 > 21 73 S 0.16666666666667 0.33333333333333 0.02865885582844 32.065 > 73 74 S 0.66666666666667 0.33333333333333 0.02865885582844 32.065 > 73 75 S 0.16666666666667 0.83333333333333 0.02865885582844 32.065 > 73 76 S 0.66666666666667 0.83333333333333 0.02865885582844 32.065 > 73 77 S 0.16666666666667 0.33333333333333 0.80467447750490 32.065 > 77 78 S 0.66666666666667 0.33333333333333 0.80467447750490 32.065 > 77 79 S 0.16666666666667 0.83333333333333 0.80467447750490 32.065 > 77 80 S 0.66666666666667 0.83333333333333 0.80467447750490 32.065 > 77 81 S 0.16666666666667 0.33333333333333 0.52865885582843 32.065 > 81 82 S 0.66666666666667 0.33333333333333 0.52865885582843 32.065 > 81 83 S 0.16666666666667 0.83333333333333 0.52865885582843 32.065 > 81 84 S 0.66666666666667 0.83333333333333 0.52865885582843 32.065 > 81 85 S 0.16666666666667 0.33333333333333 0.30467447750490 32.065 > 85 86 S 0.66666666666667 0.33333333333333 0.30467447750490 32.065 > 85 87 S 0.16666666666667 0.83333333333333 0.30467447750490 32.065 > 85 88 S 0.66666666666667 0.83333333333333 0.30467447750490 32.065 > 85 89 S 0.00000000000000 0.00000000000000 0.36199218916177 32.065 > 73 90 S 0.50000000000000 0.00000000000000 0.36199218916177 32.065 > 73 91 S 0.00000000000000 0.50000000000000 0.36199218916177 32.065 > 73 92 S 0.50000000000000 0.50000000000000 0.36199218916177 32.065 > 73 93 S 0.00000000000000 0.00000000000000 0.13800781083823 32.065 > 77 94 S 0.50000000000000 0.00000000000000 0.13800781083823 32.065 > 77 95 S 0.00000000000000 0.50000000000000 0.13800781083823 32.065 > 77 96 S 0.50000000000000 0.50000000000000 0.13800781083823 32.065 > 77 97 S 0.00000000000000 0.00000000000000 0.86199218916177 32.065 > 81 98 S 0.50000000000000 0.00000000000000 0.86199218916177 32.065 > 81 99 S 0.00000000000000 0.50000000000000 0.86199218916177 32.065 > 81 100 S 0.50000000000000 0.50000000000000 0.86199218916177 32.065 > 81 101 S 0.00000000000000 0.00000000000000 0.63800781083823 32.065 > 85 102 S 0.50000000000000 0.00000000000000 0.63800781083823 32.065 > 85 103 S 0.00000000000000 0.50000000000000 0.63800781083823 32.065 > 85 104 S 0.50000000000000 0.50000000000000 0.63800781083823 32.065 > 85 105 S 0.33333333333333 0.16666666666667 0.69532552249510 32.065 > 73 106 S 0.83333333333333 0.16666666666667 0.69532552249510 32.065 > 73 107 S 0.33333333333333 0.66666666666667 0.69532552249510 32.065 > 73 108 S 0.83333333333333 0.66666666666667 0.69532552249510 32.065 > 73 109 S 0.33333333333333 0.16666666666667 0.47134114417156 32.065 > 77 110 S 0.83333333333333 0.16666666666667 0.47134114417156 32.065 > 77 111 S 0.33333333333333 0.66666666666667 0.47134114417156 32.065 > 77 112 S 0.83333333333333 0.66666666666667 0.47134114417156 32.065 > 77 113 S 0.33333333333333 0.16666666666667 0.19532552249510 32.065 > 81 114 S 0.83333333333333 0.16666666666667 0.19532552249510 32.065 > 81 115 S 0.33333333333333 0.66666666666667 0.19532552249510 32.065 > 81 116 S 0.83333333333333 0.66666666666667 0.19532552249510 32.065 > 81 117 S 0.33333333333333 0.16666666666667 0.97134114417157 32.065 > 85 118 S 0.83333333333333 0.16666666666667 0.97134114417157 32.065 > 85 119 S 0.33333333333333 0.66666666666667 0.97134114417157 32.065 > 85 120 S 0.83333333333333 0.66666666666667 0.97134114417157 32.065 > 85 121 Au 0.16666666666667 0.33333333333333 0.16666666666667 196.967 > 121 122 Au 0.66666666666667 0.33333333333333 0.16666666666667 196.967 > 121 123 Au 0.16666666666667 0.83333333333333 0.16666666666667 196.967 > 121 124 Au 0.66666666666667 0.83333333333333 0.16666666666667 196.967 > 121 125 Au 0.00000000000000 0.00000000000000 0.00000000000000 196.967 > 125 126 Au 0.50000000000000 0.00000000000000 0.00000000000000 196.967 > 125 127 Au 0.00000000000000 0.50000000000000 0.00000000000000 196.967 > 125 128 Au 0.50000000000000 0.50000000000000 0.00000000000000 196.967 > 125 129 Au 0.00000000000000 0.00000000000000 0.50000000000000 196.967 > 121 130 Au 0.50000000000000 0.00000000000000 0.50000000000000 196.967 > 121 131 Au 0.00000000000000 0.50000000000000 0.50000000000000 196.967 > 121 132 Au 0.50000000000000 0.50000000000000 0.50000000000000 196.967 > 121 133 Au 0.33333333333333 0.16666666666667 0.33333333333333 196.967 > 125 134 Au 0.83333333333333 0.16666666666667 0.33333333333333 196.967 > 125 135 Au 0.33333333333333 0.66666666666667 0.33333333333333 196.967 > 125 136 Au 0.83333333333333 0.66666666666667 0.33333333333333 196.967 > 125 137 Au 0.33333333333333 0.16666666666667 0.83333333333333 196.967 > 121 138 Au 0.83333333333333 0.16666666666667 0.83333333333333 196.967 > 121 139 Au 0.33333333333333 0.66666666666667 0.83333333333333 196.967 > 121 140 Au 0.83333333333333 0.66666666666667 0.83333333333333 196.967 > 121 141 Au 0.16666666666667 0.33333333333333 0.66666666666667 196.967 > 125 142 Au 0.66666666666667 0.33333333333333 0.66666666666667 196.967 > 125 143 Au 0.16666666666667 0.83333333333333 0.66666666666667 196.967 > 125 144 Au 0.66666666666667 0.83333333333333 0.66666666666667 196.967 > 125 ---------------------------------------------------------------------------- NAC parameters were read from "phono3py.yaml". --------------------------- Dielectric constant ---------------------------- 3.7754451 -0.0000000 0.0000000 -0.0000000 3.7754451 0.0000000 0.0000000 0.0000000 5.5752051 -------------------------- Born effective charges -------------------------- 1 Na 1.1455631 -0.0000000 0.0000000 0.0000000 1.0836919 0.0508989 0.0000000 0.1659805 1.0857670 2 Na 1.0991597 0.0267910 0.0440798 0.0267910 1.1300953 -0.0254495 0.1437433 -0.0829903 1.0857670 3 Na 1.0991597 -0.0267910 -0.0440798 -0.0267910 1.1300953 -0.0254495 -0.1437433 -0.0829903 1.0857670 4 Na 1.1455631 -0.0000000 0.0000000 0.0000000 1.0836919 0.0508989 0.0000000 0.1659805 1.0857670 5 Na 1.0991597 0.0267910 0.0440798 0.0267910 1.1300953 -0.0254495 0.1437433 -0.0829903 1.0857670 6 Na 1.0991597 -0.0267910 -0.0440798 -0.0267910 1.1300953 -0.0254495 -0.1437433 -0.0829903 1.0857670 7 S -1.4030807 0.0001536 0.0000000 -0.0001536 -1.4030807 -0.0000000 0.0000000 0.0000000 -2.4166999 8 S -1.4030807 -0.0001536 0.0000000 0.0001536 -1.4030807 -0.0000000 0.0000000 0.0000000 -2.4166999 9 S -1.4030807 -0.0001536 0.0000000 0.0001536 -1.4030807 -0.0000000 0.0000000 0.0000000 -2.4166999 10 S -1.4030807 0.0001536 0.0000000 -0.0001536 -1.4030807 -0.0000000 0.0000000 0.0000000 -2.4166999 11 Au -0.5377211 -0.0024785 0.0000000 0.0024785 -0.5377211 -0.0000000 0.0000000 0.0000000 1.5760987 12 Au -0.5377211 0.0024785 0.0000000 -0.0024785 -0.5377211 -0.0000000 0.0000000 0.0000000 1.5760987 ---------------------------------------------------------------------------- fc3 was read from "fc3.hdf5". fc2 was read from "fc2.hdf5". ----------------------------- Force constants ------------------------------ Max drift of fc3: -0.00000001 (yyy) -0.00000001 (yyy) -0.00000001 (yyy) Max drift of fc2: 0.00000000 (xx) 0.00000000 (xx) --------------------------- Calculation settings --------------------------- Non-analytical term correction (NAC): True NAC unit conversion factor: 14.39965 BZ integration: Tetrahedron-method Temperature: 0.0 10.0 20.0 30.0 40.0 ... 1000.0 Cutoff frequency: 0.01 Frequency conversion factor to THz: 15.63330 Length for sampling mesh generation: 50.00 Generating grid system ... [ 8 8 8 ] fc3-r2q-transformation over three atoms: True --------------------------- Phonon calculations ---------------------------- Use NAC by Gonze et al. (no real space sum in current implementation) PRB 50, 13035(R) (1994), PRB 55, 10355 (1997) G-cutoff distance: 0.64, Number of G-points: 307, Lambda: 0.14 Running harmonic phonon calculations... -------------------- Lattice thermal conductivity (RTA) -------------------- ======================= Grid point 0 (1/65) ======================= q-point: ( 0.00 0.00 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 1.65e-04 1.65e-04 1.65e-04 1.65e-04 0.00e+00 0.00e+00 Number of triplets: 65 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| -0.000 ( 0.000 0.000 0.000) 0.000 -0.000 ( 0.000 0.000 0.000) 0.000 -0.000 ( 0.000 0.000 0.000) 0.000 1.694 ( 0.000 0.000 0.000) 0.000 1.694 ( 0.000 0.000 0.000) 0.000 2.094 ( 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 3.568 ( 0.000 0.000 0.000) 0.000 3.692 ( 0.000 0.000 0.000) 0.000 3.692 ( 0.000 0.000 0.000) 0.000 3.729 ( 0.000 0.000 0.000) 0.000 3.729 ( 0.000 0.000 0.000) 0.000 3.888 ( 0.000 0.000 0.000) 0.000 3.888 ( 0.000 0.000 0.000) 0.000 4.327 ( 0.000 0.000 0.000) 0.000 4.514 ( 0.000 0.000 0.000) 0.000 4.514 ( 0.000 0.000 0.000) 0.000 4.706 ( 0.000 0.000 0.000) 0.000 4.734 ( 0.000 0.000 0.000) 0.000 4.734 ( 0.000 0.000 0.000) 0.000 4.775 ( 0.000 0.000 0.000) 0.000 4.775 ( 0.000 0.000 0.000) 0.000 4.918 ( 0.000 0.000 0.000) 0.000 5.458 ( 0.000 0.000 0.000) 0.000 5.458 ( 0.000 0.000 0.000) 0.000 5.506 ( 0.000 0.000 0.000) 0.000 5.613 ( 0.000 0.000 0.000) 0.000 5.748 ( 0.000 0.000 0.000) 0.000 5.748 ( 0.000 0.000 0.000) 0.000 5.991 ( 0.000 0.000 0.000) 0.000 5.991 ( 0.000 0.000 0.000) 0.000 10.450 ( 0.000 0.000 0.000) 0.000 10.698 ( 0.000 0.000 0.000) 0.000 10.993 ( 0.000 0.000 0.000) 0.000 11.026 ( 0.000 0.000 0.000) 0.000 ======================= Grid point 1 (2/65) ======================= q-point: ( 0.12 0.00 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 1.65e-04 1.65e-04 1.65e-04 1.65e-04 0.00e+00 0.00e+00 Number of triplets: 144 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.334 ( 12.939 7.470 5.952) 16.083 0.402 ( 13.398 7.735 13.355) 20.437 0.675 ( 22.905 13.224 18.635) 32.354 1.658 ( -3.853 -2.224 2.327) 5.021 1.669 ( -2.016 -1.164 -0.698) 2.431 2.064 ( -1.435 -0.829 -3.864) 4.205 3.015 ( 1.621 0.936 -0.964) 2.106 3.033 ( 3.018 1.742 -8.332) 9.031 3.482 ( -9.615 -5.551 0.580) 11.118 3.650 ( -4.584 -2.647 7.943) 9.545 3.658 ( -4.877 -2.816 7.360) 9.267 3.741 ( -0.418 -0.241 -3.501) 3.534 3.775 ( -0.335 -0.194 4.393) 4.410 3.786 ( -6.040 -3.487 -2.890) 7.549 3.872 ( -3.610 -2.085 5.880) 7.208 4.369 ( -5.327 -3.076 -4.439) 7.586 4.435 ( 3.732 2.155 -1.196) 4.473 4.537 ( 1.785 1.030 -6.168) 6.503 4.704 ( -0.392 -0.226 -3.328) 3.359 4.738 ( -3.234 -1.867 0.780) 3.815 4.751 ( -0.269 -0.155 3.361) 3.375 4.830 ( 2.730 1.576 3.881) 5.000 4.857 ( 5.011 2.893 3.016) 6.525 4.960 ( 0.914 0.528 9.155) 9.216 5.413 ( -2.099 -1.212 -0.883) 2.580 5.562 ( 3.583 2.068 -5.248) 6.683 5.577 ( -0.490 -0.283 -0.247) 0.617 5.666 ( 0.545 0.315 1.134) 1.297 5.740 ( -1.541 -0.890 2.825) 3.339 5.774 ( 4.872 2.813 6.917) 8.916 5.998 ( 1.573 0.908 -2.816) 3.351 7.262 ( 19.877 11.476 -67.035) 70.856 10.694 ( -16.540 -9.549 45.896) 49.711 10.695 ( 0.356 0.206 -1.859) 1.904 11.003 ( -0.220 -0.127 2.785) 2.797 11.029 ( 0.233 0.134 0.127) 0.297 ======================= Grid point 2 (3/65) ======================= q-point: ( 0.25 0.00 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 1.65e-04 1.65e-04 1.65e-04 1.65e-04 0.00e+00 0.00e+00 Number of triplets: 150 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.654 ( 12.266 7.082 5.410) 15.162 0.782 ( 12.245 7.070 12.267) 18.719 1.249 ( 16.219 9.364 16.334) 24.850 1.579 ( -5.255 -3.034 4.780) 7.724 1.597 ( -3.719 -2.147 -1.022) 4.414 1.976 ( -2.674 -1.544 -7.140) 7.779 2.974 ( -0.628 -0.363 -16.171) 16.188 3.059 ( 3.243 1.873 -1.352) 3.982 3.353 ( -2.747 -1.586 4.589) 5.579 3.479 ( -11.040 -6.374 -8.277) 15.199 3.614 ( -1.682 -0.971 2.826) 3.429 3.634 ( -3.949 -2.280 6.890) 8.263 3.764 ( -0.938 -0.541 2.790) 2.993 3.787 ( -2.435 -1.406 5.340) 6.035 3.824 ( -3.521 -2.033 5.935) 7.194 4.272 ( -1.785 -1.031 -1.748) 2.703 4.421 ( 0.863 0.498 -9.256) 9.310 4.604 ( -5.189 -2.996 -6.947) 9.173 4.621 ( 7.345 4.240 -6.598) 10.745 4.706 ( -0.703 -0.406 2.560) 2.686 4.764 ( 0.372 0.215 1.005) 1.093 4.861 ( -2.160 -1.247 5.416) 5.962 4.998 ( 4.756 2.746 3.007) 6.261 5.085 ( 1.936 1.118 14.383) 14.555 5.352 ( -2.154 -1.244 -3.601) 4.377 5.556 ( 0.592 0.342 -9.422) 9.447 5.561 ( -1.488 -0.859 2.019) 2.651 5.628 ( -1.534 -0.885 -0.728) 1.915 5.734 ( -1.278 -0.738 4.775) 4.998 5.958 ( 1.408 0.813 -1.485) 2.202 6.112 ( 11.468 6.621 9.198) 16.123 7.161 ( 5.457 3.151 -33.364) 33.954 10.676 ( -7.294 -4.211 19.141) 20.912 10.686 ( 0.756 0.437 -3.566) 3.671 11.020 ( -0.381 -0.220 3.375) 3.403 11.036 ( 0.391 0.225 -0.158) 0.478 ======================= Grid point 3 (4/65) ======================= q-point: ( 0.38 0.00 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 1.65e-04 1.65e-04 1.65e-04 1.65e-04 0.00e+00 0.00e+00 Number of triplets: 144 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.952 ( 11.355 6.556 4.522) 13.870 1.116 ( 10.249 5.917 9.515) 15.185 1.428 ( -6.266 -3.618 -0.022) 7.236 1.507 ( -4.833 -2.791 4.211) 6.991 1.654 ( 6.115 3.531 9.408) 11.764 1.854 ( -2.603 -1.503 -7.922) 8.473 2.856 ( 1.617 0.934 -10.390) 10.557 3.136 ( 4.306 2.486 -0.424) 4.990 3.176 ( -10.043 -5.798 -8.553) 14.409 3.331 ( -2.425 -1.400 -1.041) 2.988 3.618 ( -1.973 -1.139 5.643) 6.085 3.642 ( 0.627 0.362 2.757) 2.851 3.748 ( -1.168 -0.674 1.766) 2.222 3.763 ( -1.731 -0.999 4.994) 5.379 3.870 ( 3.129 1.807 8.050) 8.824 4.251 ( -0.073 -0.042 0.697) 0.702 4.363 ( 0.391 0.226 -9.795) 9.805 4.389 ( -9.132 -5.272 -7.118) 12.723 4.706 ( 3.524 2.035 -3.054) 5.088 4.726 ( 0.671 0.387 1.551) 1.734 4.799 ( 3.477 2.007 -3.583) 5.381 4.848 ( -3.369 -1.945 7.976) 8.874 5.091 ( 1.322 0.763 5.002) 5.230 5.238 ( 2.444 1.411 11.769) 12.103 5.260 ( -2.645 -1.527 -6.254) 6.960 5.469 ( -1.435 -0.829 -9.124) 9.274 5.551 ( -1.437 -0.830 4.519) 4.814 5.599 ( -0.004 -0.003 -3.827) 3.827 5.768 ( 0.589 0.340 6.286) 6.322 5.923 ( -0.772 -0.445 -6.314) 6.376 6.462 ( 10.661 6.155 14.081) 18.703 6.999 ( -1.295 -0.748 -22.098) 22.149 10.665 ( -3.930 -2.269 10.869) 11.779 10.675 ( 1.301 0.751 -5.228) 5.439 11.034 ( -0.446 -0.257 2.744) 2.792 11.042 ( 0.450 0.260 -0.885) 1.027 ======================= Grid point 4 (5/65) ======================= q-point: (-0.50 0.00 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 1.65e-04 1.65e-04 1.65e-04 1.65e-04 0.00e+00 0.00e+00 Number of triplets: 78 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.211 ( -8.849 -5.109 -3.141) 10.690 1.211 ( 8.849 5.109 3.141) 10.690 1.386 ( -6.456 -3.727 -4.082) 8.499 1.386 ( 6.456 3.727 4.082) 8.499 1.770 ( -0.921 -0.531 -5.210) 5.317 1.770 ( 0.921 0.531 5.210) 5.317 2.932 ( -7.829 -4.520 -1.387) 9.146 2.932 ( 7.829 4.520 1.387) 9.146 3.239 ( -4.734 -2.733 -0.442) 5.484 3.239 ( 4.734 2.733 0.442) 5.484 3.631 ( -0.494 -0.285 -2.000) 2.080 3.631 ( 0.494 0.285 2.000) 2.080 3.760 ( 1.805 1.042 -3.960) 4.475 3.760 ( -1.805 -1.042 3.960) 4.475 4.095 ( -9.345 -5.396 -10.416) 14.998 4.095 ( 9.345 5.396 10.416) 14.998 4.298 ( -0.160 -0.092 -6.843) 6.846 4.298 ( 0.160 0.092 6.843) 6.846 4.738 ( 0.826 0.477 -1.105) 1.460 4.738 ( -0.826 -0.477 1.105) 1.460 4.835 ( 3.492 2.016 -7.864) 8.838 4.835 ( -3.492 -2.016 7.864) 8.838 5.161 ( -1.537 -0.888 -6.695) 6.926 5.161 ( 1.537 0.888 6.695) 6.926 5.364 ( -1.770 -1.022 -9.790) 10.001 5.364 ( 1.770 1.022 9.790) 10.001 5.568 ( 0.506 0.292 -5.295) 5.327 5.568 ( -0.506 -0.292 5.295) 5.327 5.845 ( -1.464 -0.845 -7.071) 7.271 5.845 ( 1.464 0.845 7.071) 7.271 6.768 ( -6.435 -3.715 -16.873) 18.436 6.768 ( 6.435 3.715 16.873) 18.436 10.667 ( 2.227 1.286 -7.288) 7.729 10.667 ( -2.227 -1.286 7.288) 7.729 11.042 ( 0.454 0.262 -1.820) 1.894 11.042 ( -0.454 -0.262 1.820) 1.894 ======================= Grid point 10 (6/65) ======================= q-point: ( 0.12 0.12 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 1.65e-04 1.65e-04 1.65e-04 1.65e-04 0.00e+00 0.00e+00 Number of triplets: 148 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.446 ( 0.000 12.638 13.428) 18.441 0.510 ( -0.000 17.184 10.739) 20.264 0.843 ( 0.000 16.352 31.864) 35.815 1.632 ( 0.000 -6.410 0.016) 6.410 1.712 ( 0.000 -0.426 3.004) 3.034 2.023 ( -0.000 -1.419 -7.217) 7.355 2.938 ( -0.000 -0.778 -7.733) 7.772 3.023 ( -0.000 4.672 -5.511) 7.225 3.528 ( 0.000 -7.351 -3.253) 8.039 3.583 ( 0.000 -9.022 7.464) 11.709 3.725 ( -0.000 -2.684 -2.896) 3.948 3.769 ( 0.000 -5.550 -2.109) 5.937 3.788 ( 0.000 -1.338 1.768) 2.217 3.831 ( 0.000 -4.591 11.973) 12.823 3.909 ( 0.000 -5.109 7.039) 8.697 4.326 ( -0.000 -3.751 -10.572) 11.218 4.407 ( -0.000 -1.335 -9.310) 9.406 4.471 ( 0.000 1.385 1.075) 1.753 4.646 ( -0.000 -2.707 -6.604) 7.137 4.720 ( 0.000 -2.484 2.357) 3.424 4.771 ( 0.000 -0.871 1.150) 1.442 4.878 ( 0.000 2.611 3.038) 4.005 4.887 ( 0.000 4.200 5.836) 7.190 5.067 ( 0.000 2.452 14.847) 15.048 5.460 ( 0.000 0.889 1.494) 1.739 5.551 ( -0.000 4.882 -4.065) 6.352 5.572 ( -0.000 0.586 -1.347) 1.469 5.692 ( 0.000 0.414 3.715) 3.738 5.717 ( 0.000 -4.102 1.617) 4.410 5.796 ( 0.000 3.460 7.190) 7.979 6.017 ( -0.000 3.123 -1.106) 3.313 6.778 ( -0.000 37.809 -54.556) 66.376 10.674 ( -0.000 0.258 -3.373) 3.383 10.920 ( 0.000 -12.067 9.658) 15.456 11.031 ( 0.000 0.249 0.168) 0.301 11.090 ( 0.000 -14.732 22.358) 26.776 ======================= Grid point 11 (7/65) ======================= q-point: ( 0.25 0.12 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 1.65e-04 1.65e-04 1.65e-04 1.65e-04 0.00e+00 0.00e+00 Number of triplets: 256 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.668 ( 2.621 11.026 11.193) 15.929 0.819 ( 7.070 12.681 11.843) 18.736 1.300 ( 9.012 12.397 24.699) 29.068 1.550 ( -0.892 -8.670 0.325) 8.722 1.705 ( -3.697 0.031 4.327) 5.691 1.931 ( -1.441 -1.710 -9.449) 9.710 2.852 ( -0.263 -1.937 -13.063) 13.208 3.031 ( 1.435 3.770 -5.505) 6.825 3.404 ( -3.194 -5.505 0.786) 6.413 3.511 ( -7.956 -8.136 -8.717) 14.335 3.603 ( 1.213 -5.080 6.072) 8.009 3.711 ( -3.287 -1.489 1.149) 3.787 3.797 ( 0.163 -1.466 1.710) 2.258 3.840 ( -2.257 -4.277 9.600) 10.750 3.880 ( -1.923 -6.463 5.977) 9.011 4.238 ( 0.987 -0.578 -6.011) 6.119 4.353 ( 0.646 1.848 -9.585) 9.783 4.526 ( 3.450 5.042 -3.070) 6.838 4.592 ( -0.099 -1.268 -8.005) 8.105 4.671 ( -0.094 -4.321 2.607) 5.047 4.831 ( 2.795 -0.455 2.316) 3.658 4.877 ( -2.941 0.925 2.404) 3.909 4.989 ( 2.269 1.603 6.552) 7.117 5.196 ( -1.105 2.210 14.635) 14.842 5.424 ( -5.901 2.633 -0.064) 6.462 5.519 ( -2.200 2.278 -7.688) 8.315 5.585 ( 0.280 0.055 2.037) 2.057 5.639 ( -2.648 -2.775 0.276) 3.845 5.759 ( 1.756 -0.565 3.527) 3.980 5.973 ( 0.247 2.904 2.243) 3.678 6.057 ( 8.645 7.169 5.371) 12.450 6.819 ( 9.861 14.680 -35.859) 39.983 10.650 ( 0.352 0.242 -4.510) 4.530 10.842 ( -4.665 -8.280 9.416) 13.378 11.034 ( 0.077 0.294 -0.133) 0.331 11.082 ( -2.728 -4.767 10.591) 11.931 ======================= Grid point 12 (8/65) ======================= q-point: ( 0.38 0.12 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 1.65e-04 1.65e-04 1.65e-04 1.65e-04 0.00e+00 0.00e+00 Number of triplets: 256 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.904 ( 6.097 7.030 9.152) 13.052 1.125 ( 6.938 9.243 9.219) 14.784 1.422 ( -2.425 -9.662 0.536) 9.976 1.635 ( -5.160 0.731 4.838) 7.111 1.699 ( 3.307 4.971 11.827) 13.249 1.822 ( -1.765 -0.728 -6.725) 6.990 2.739 ( 2.239 -0.110 -11.522) 11.738 3.063 ( 3.393 1.583 -5.396) 6.567 3.211 ( -7.266 -6.969 -6.776) 12.136 3.349 ( -2.422 -3.648 0.702) 4.435 3.637 ( -0.029 -2.390 2.996) 3.833 3.675 ( -0.641 1.007 1.397) 1.838 3.750 ( -2.331 -7.151 3.834) 8.442 3.813 ( -1.028 -1.673 0.789) 2.116 3.913 ( 1.968 2.313 8.322) 8.859 4.238 ( 1.718 0.450 -1.734) 2.482 4.306 ( -0.649 1.375 -5.747) 5.945 4.461 ( -7.588 -0.631 -6.142) 9.783 4.618 ( 5.328 3.392 -4.395) 7.695 4.693 ( 3.565 -3.070 2.159) 5.176 4.825 ( -3.702 1.578 2.201) 4.587 4.895 ( 1.372 -1.743 2.813) 3.582 5.081 ( 2.427 -0.880 6.147) 6.668 5.233 ( -3.340 -2.825 1.035) 4.495 5.380 ( -4.146 1.732 9.808) 10.788 5.424 ( -2.936 -0.195 -7.375) 7.941 5.576 ( -0.602 0.410 -3.934) 4.001 5.622 ( -1.206 1.330 4.638) 4.974 5.814 ( 1.119 1.832 3.768) 4.336 5.931 ( -3.960 3.609 -5.119) 7.411 6.410 ( 14.091 5.524 11.598) 19.068 6.796 ( 4.501 3.624 -24.867) 25.529 10.623 ( 0.667 0.226 -5.488) 5.533 10.774 ( -3.856 -4.460 7.535) 9.568 11.035 ( 0.040 0.254 -0.636) 0.686 11.075 ( -1.747 -1.848 5.445) 6.010 ======================= Grid point 13 (9/65) ======================= q-point: ( 0.50 0.12 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 1.65e-04 1.65e-04 1.65e-04 1.65e-04 0.00e+00 0.00e+00 Number of triplets: 256 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.130 ( 7.688 3.050 7.067) 10.879 1.231 ( -4.315 -8.140 -1.670) 9.363 1.379 ( 3.778 4.858 3.048) 6.868 1.477 ( -9.975 -1.537 -5.611) 11.547 1.769 ( -2.038 0.805 -1.186) 2.492 1.819 ( -0.652 1.035 5.916) 6.041 2.819 ( 10.305 3.981 -1.199) 11.112 2.964 ( -4.023 -4.461 -4.122) 7.285 3.170 ( 4.935 -0.464 -0.893) 5.037 3.285 ( -2.728 -2.926 3.150) 5.091 3.611 ( -1.101 -1.916 -3.987) 4.558 3.623 ( -0.365 -2.130 -2.727) 3.479 3.733 ( -0.368 0.956 -1.234) 1.604 3.792 ( -0.819 -3.229 4.348) 5.477 4.102 ( 5.491 6.609 6.986) 11.074 4.185 ( -9.548 0.075 -3.725) 10.249 4.261 ( -1.317 0.633 -4.802) 5.019 4.346 ( 0.241 0.651 5.708) 5.750 4.679 ( 3.476 1.642 -5.668) 6.849 4.736 ( 1.800 -1.627 1.751) 2.992 4.802 ( -1.856 0.990 -0.411) 2.143 4.912 ( -0.623 -1.984 5.270) 5.665 5.112 ( -1.664 -4.164 -5.045) 6.749 5.156 ( 2.897 -2.426 4.138) 5.603 5.314 ( -2.737 -1.583 -6.281) 7.032 5.434 ( -1.391 -0.478 11.887) 11.978 5.541 ( -0.432 2.336 -6.255) 6.691 5.660 ( -2.281 3.347 6.739) 7.863 5.832 ( -2.365 2.290 -7.795) 8.462 5.909 ( -0.297 3.711 5.628) 6.748 6.665 ( -1.221 -1.945 -18.386) 18.529 6.763 ( 11.929 3.586 12.504) 17.650 10.593 ( 0.972 0.224 -6.586) 6.661 10.740 ( -2.549 -2.257 5.533) 6.497 11.031 ( -0.066 0.160 -1.058) 1.072 11.069 ( -1.272 -0.841 2.864) 3.245 ======================= Grid point 14 (10/65) ======================= q-point: (-0.38 0.12 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 1.65e-04 1.65e-04 1.65e-04 1.65e-04 0.00e+00 0.00e+00 Number of triplets: 256 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.016 ( -8.536 -8.426 -2.919) 12.344 1.217 ( -12.576 -1.875 -6.735) 14.388 1.312 ( 7.111 -0.936 3.123) 7.823 1.473 ( 2.374 4.936 -4.124) 6.857 1.690 ( -6.567 -0.620 -3.896) 7.661 1.881 ( 2.101 1.468 5.773) 6.317 2.912 ( 0.855 -1.488 6.308) 6.537 3.068 ( 11.558 5.047 2.020) 12.773 3.187 ( 0.498 -4.348 2.620) 5.101 3.315 ( 3.047 0.681 5.362) 6.205 3.537 ( 1.430 1.409 -11.513) 11.687 3.615 ( 2.087 -1.264 -2.332) 3.375 3.685 ( -4.133 -2.551 -1.813) 5.184 3.789 ( -0.196 -1.599 2.730) 3.170 3.895 ( -11.076 0.765 -8.983) 14.281 4.240 ( 0.429 -0.851 -0.045) 0.954 4.376 ( 6.266 5.770 9.114) 12.475 4.440 ( 1.925 4.379 6.873) 8.373 4.685 ( 2.744 -1.792 -4.745) 5.767 4.736 ( -1.106 -0.467 -0.185) 1.215 4.774 ( -0.855 0.952 -2.800) 3.079 4.901 ( -3.980 -2.427 5.952) 7.560 5.023 ( 1.237 -3.374 -6.023) 7.013 5.184 ( -1.664 -2.325 -8.273) 8.753 5.262 ( 3.536 -1.276 6.588) 7.585 5.485 ( 0.634 0.246 2.112) 2.219 5.532 ( 0.491 1.383 1.040) 1.799 5.700 ( -3.560 3.601 6.210) 8.013 5.753 ( -2.377 2.675 -5.860) 6.866 5.984 ( -0.264 2.881 4.445) 5.304 6.441 ( -6.682 -5.064 -14.180) 16.473 7.063 ( 9.256 1.964 13.863) 16.784 10.558 ( 1.208 0.187 -8.085) 8.177 10.726 ( -1.638 -1.067 3.743) 4.223 11.021 ( -0.204 0.054 -1.174) 1.193 11.060 ( -1.060 -0.375 1.242) 1.675 ======================= Grid point 15 (11/65) ======================= q-point: (-0.25 0.12 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 1.65e-04 1.65e-04 1.65e-04 1.65e-04 0.00e+00 0.00e+00 Number of triplets: 256 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.763 ( -11.393 -5.252 -2.686) 12.830 0.918 ( -15.430 -1.589 -5.538) 16.471 1.378 ( -11.730 -2.088 -3.622) 12.453 1.442 ( 4.249 -1.063 -3.367) 5.524 1.588 ( 1.657 2.382 -0.853) 3.024 1.980 ( 3.269 0.995 3.780) 5.096 3.022 ( 3.139 -1.536 8.921) 9.581 3.134 ( 0.351 2.149 2.346) 3.201 3.341 ( -0.856 -0.432 1.003) 1.387 3.403 ( 7.830 2.307 6.776) 10.609 3.518 ( 3.104 0.979 -8.486) 9.088 3.550 ( 2.298 -0.386 -5.622) 6.085 3.640 ( 4.828 -1.729 -3.553) 6.239 3.759 ( -0.536 -1.505 -3.000) 3.398 3.804 ( -0.877 2.286 0.128) 2.452 4.256 ( 1.662 -0.589 1.541) 2.342 4.482 ( -0.323 2.045 2.492) 3.240 4.596 ( 3.244 1.392 4.387) 5.631 4.699 ( -1.801 -1.749 2.099) 3.273 4.717 ( 1.688 0.036 4.248) 4.572 4.755 ( 1.710 2.585 -4.784) 5.700 4.844 ( -3.500 0.546 -0.222) 3.549 4.975 ( -0.250 -4.370 -1.141) 4.523 5.032 ( -4.754 -2.264 -9.203) 10.603 5.371 ( 3.415 1.001 3.505) 4.994 5.513 ( 2.414 1.148 -1.713) 3.175 5.576 ( 1.886 -1.119 3.380) 4.029 5.692 ( 0.411 0.820 -2.733) 2.883 5.746 ( -5.965 5.828 7.605) 11.286 5.984 ( -3.149 -2.057 -3.843) 5.377 6.171 ( -8.782 -3.327 -5.984) 11.136 7.319 ( 7.332 1.024 14.198) 16.012 10.511 ( 0.853 0.012 -9.321) 9.360 10.718 ( -1.079 -0.400 1.927) 2.244 11.009 ( -0.332 -0.017 -0.832) 0.896 11.047 ( -0.870 -0.144 0.287) 0.928 ======================= Grid point 16 (12/65) ======================= q-point: (-0.12 0.12 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 1.65e-04 1.65e-04 1.65e-04 1.65e-04 0.00e+00 0.00e+00 Number of triplets: 148 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.512 ( -14.111 0.000 0.000) 14.111 0.612 ( -17.612 0.000 0.000) 17.612 0.988 ( -25.914 0.000 0.000) 25.914 1.552 ( 7.501 -0.000 -0.000) 7.501 1.646 ( 2.818 -0.000 -0.000) 2.818 2.049 ( 2.617 -0.000 -0.000) 2.617 3.030 ( -1.523 0.000 0.000) 1.523 3.168 ( -8.835 0.000 0.000) 8.835 3.324 ( 11.507 -0.000 -0.000) 11.507 3.537 ( 5.475 -0.000 -0.000) 5.475 3.589 ( 2.158 -0.000 -0.000) 2.158 3.684 ( 11.754 -0.000 -0.000) 11.754 3.696 ( 4.990 -0.000 -0.000) 4.990 3.755 ( 3.520 -0.000 -0.000) 3.520 3.806 ( -1.001 0.000 0.000) 1.001 4.308 ( 4.192 -0.000 -0.000) 4.192 4.499 ( 0.939 -0.000 -0.000) 0.939 4.581 ( -6.813 0.000 0.000) 6.813 4.695 ( 2.065 -0.000 -0.000) 2.065 4.736 ( -0.214 0.000 0.000) 0.214 4.791 ( -3.040 0.000 0.000) 3.040 4.816 ( -0.997 0.000 0.000) 0.997 4.889 ( -1.660 0.000 0.000) 1.660 4.944 ( -1.294 0.000 0.000) 1.294 5.417 ( 0.170 -0.000 -0.000) 0.170 5.550 ( 2.077 -0.000 -0.000) 2.077 5.639 ( 4.471 -0.000 -0.000) 4.471 5.694 ( -0.199 0.000 0.000) 0.199 5.731 ( -8.866 0.000 0.000) 8.866 5.788 ( -5.513 0.000 0.000) 5.513 6.059 ( -3.952 0.000 0.000) 3.952 7.515 ( 6.541 -0.000 -0.000) 6.541 10.461 ( -0.621 0.000 0.000) 0.621 10.710 ( -0.696 0.000 0.000) 0.696 10.999 ( -0.325 0.000 0.000) 0.325 11.035 ( -0.572 0.000 0.000) 0.572 ======================= Grid point 19 (13/65) ======================= q-point: ( 0.25 0.25 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 1.65e-04 1.65e-04 1.65e-04 1.65e-04 0.00e+00 0.00e+00 Number of triplets: 150 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.877 ( 0.000 11.020 13.331) 17.297 0.954 ( -0.000 13.623 8.451) 16.032 1.464 ( 0.000 -10.341 -0.265) 10.345 1.535 ( 0.000 10.663 24.468) 26.691 1.774 ( 0.000 -0.013 6.016) 6.016 1.850 ( -0.000 -1.657 -10.643) 10.771 2.736 ( -0.000 -3.171 -13.250) 13.625 2.996 ( -0.000 2.207 -7.222) 7.551 3.361 ( 0.000 -6.458 -1.253) 6.579 3.406 ( -0.000 -10.136 -11.799) 15.555 3.625 ( 0.000 -1.222 9.885) 9.961 3.728 ( 0.000 -6.827 2.715) 7.347 3.773 ( -0.000 2.664 -2.062) 3.368 3.838 ( 0.000 -8.512 -0.328) 8.519 3.913 ( 0.000 -3.808 11.043) 11.681 4.200 ( -0.000 4.084 -5.377) 6.752 4.295 ( -0.000 0.319 -3.780) 3.793 4.479 ( -0.000 -4.056 -5.003) 6.440 4.542 ( -0.000 5.395 -2.414) 5.911 4.730 ( 0.000 -0.787 2.207) 2.343 4.752 ( -0.000 -0.612 -1.993) 2.085 4.924 ( 0.000 -0.503 0.810) 0.954 5.041 ( 0.000 -0.227 9.554) 9.556 5.361 ( 0.000 2.642 14.114) 14.360 5.475 ( -0.000 5.672 -10.818) 12.214 5.538 ( -0.000 -0.148 -2.161) 2.166 5.601 ( 0.000 1.735 5.750) 6.006 5.677 ( 0.000 -4.218 4.892) 6.459 5.745 ( 0.000 1.673 1.190) 2.053 6.006 ( 0.000 1.761 7.687) 7.886 6.080 ( -0.000 6.163 0.365) 6.174 6.639 ( -0.000 15.250 -30.528) 34.125 10.613 ( -0.000 0.017 -4.821) 4.821 10.851 ( 0.000 -5.977 4.205) 7.308 11.035 ( -0.000 0.294 -0.349) 0.457 11.127 ( 0.000 -6.421 9.387) 11.373 ======================= Grid point 20 (14/65) ======================= q-point: ( 0.38 0.25 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 1.65e-04 1.65e-04 1.65e-04 1.65e-04 0.00e+00 0.00e+00 Number of triplets: 256 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.035 ( -1.886 8.781 10.990) 14.193 1.180 ( 4.343 8.399 6.862) 11.683 1.358 ( -0.827 -8.936 0.509) 8.988 1.719 ( -4.210 -1.328 -6.849) 8.149 1.792 ( 1.092 3.196 10.723) 11.243 1.837 ( 0.143 3.236 9.054) 9.616 2.610 ( 1.773 -2.234 -11.872) 12.210 2.973 ( 2.325 -0.266 -7.313) 7.678 3.182 ( -4.356 -7.250 -7.660) 11.411 3.318 ( 1.084 -5.535 -0.607) 5.673 3.649 ( -2.501 -5.156 3.562) 6.748 3.699 ( -1.387 1.534 -1.936) 2.833 3.724 ( -0.334 -5.543 1.159) 5.672 3.807 ( 1.238 0.476 -0.685) 1.492 3.975 ( 0.747 1.842 10.070) 10.265 4.214 ( 0.657 1.819 -1.579) 2.496 4.290 ( 0.616 0.361 -1.362) 1.537 4.471 ( 3.790 0.020 -3.830) 5.388 4.554 ( -0.671 -0.083 -0.391) 0.781 4.661 ( -1.572 1.302 -1.604) 2.596 4.825 ( 5.199 -1.276 -0.988) 5.443 4.899 ( -2.118 -1.344 0.774) 2.625 5.110 ( 0.192 -2.202 9.781) 10.028 5.358 ( -9.472 1.700 -1.373) 9.721 5.395 ( -2.115 -3.102 -3.263) 4.974 5.561 ( -4.609 -1.371 -1.806) 5.136 5.581 ( -3.044 4.954 9.432) 11.080 5.690 ( 0.212 2.339 5.955) 6.402 5.813 ( 2.841 2.116 0.473) 3.574 6.016 ( -4.213 3.122 -1.587) 5.479 6.292 ( 13.683 4.247 7.982) 16.400 6.588 ( 4.068 7.206 -23.587) 24.997 10.577 ( 0.160 -0.129 -4.770) 4.774 10.818 ( -1.556 -3.823 3.615) 5.487 11.034 ( -0.069 0.224 -0.601) 0.646 11.121 ( -1.395 -3.754 5.755) 7.012 ======================= Grid point 21 (15/65) ======================= q-point: ( 0.50 0.25 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 1.65e-04 1.65e-04 1.65e-04 1.65e-04 0.00e+00 0.00e+00 Number of triplets: 260 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.150 ( 0.320 -0.284 5.606) 5.623 1.215 ( -2.496 -2.227 2.674) 4.283 1.390 ( 2.626 4.061 2.506) 5.447 1.556 ( -7.158 -1.485 -7.030) 10.142 1.831 ( -2.579 1.052 3.579) 4.535 1.898 ( -3.174 0.657 4.558) 5.593 2.662 ( 10.872 2.348 -2.354) 11.369 2.922 ( 0.293 -3.266 -5.961) 6.803 3.081 ( 1.928 -2.587 -1.354) 3.499 3.294 ( 0.746 -3.912 2.591) 4.751 3.567 ( -2.320 -1.802 -10.080) 10.499 3.597 ( -1.831 -2.789 0.599) 3.389 3.748 ( -0.275 0.711 0.753) 1.072 3.816 ( -0.769 -1.483 3.502) 3.880 4.138 ( 4.421 6.204 7.882) 10.962 4.214 ( 0.409 -0.822 -0.502) 1.047 4.313 ( -0.990 1.969 -0.739) 2.325 4.417 ( -4.849 2.100 -0.573) 5.315 4.614 ( 4.518 0.634 -0.164) 4.565 4.667 ( 2.929 0.084 -2.346) 3.754 4.853 ( -2.536 -1.608 1.183) 3.227 4.878 ( 4.274 -1.722 -1.285) 4.784 5.122 ( -3.288 -3.853 4.045) 6.482 5.150 ( -9.105 -3.482 -1.872) 9.926 5.325 ( -2.131 -1.971 1.456) 3.248 5.490 ( -0.714 1.232 -5.399) 5.583 5.612 ( -4.885 1.029 9.342) 10.592 5.777 ( -0.141 4.710 7.106) 8.527 5.838 ( -2.200 3.095 -6.220) 7.288 5.987 ( -1.115 3.266 2.128) 4.054 6.519 ( 1.687 0.672 -16.602) 16.701 6.637 ( 15.384 2.380 7.237) 17.166 10.543 ( 0.067 -0.188 -4.421) 4.426 10.787 ( -1.793 -2.025 2.976) 4.021 11.028 ( -0.197 0.127 -0.671) 0.711 11.104 ( -1.459 -1.650 2.951) 3.682 ======================= Grid point 22 (16/65) ======================= q-point: (-0.38 0.25 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 1.65e-04 1.65e-04 1.65e-04 1.65e-04 0.00e+00 0.00e+00 Number of triplets: 256 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.048 ( -5.433 -5.213 -1.370) 7.653 1.278 ( 0.643 0.696 6.244) 6.315 1.354 ( -10.440 -1.028 -4.114) 11.268 1.440 ( 1.939 2.153 -4.041) 4.972 1.782 ( -5.617 0.406 0.152) 5.633 1.902 ( 0.278 0.751 2.517) 2.642 2.902 ( 7.070 1.003 1.255) 7.250 2.906 ( 9.706 0.817 1.585) 9.869 3.107 ( 3.710 -2.693 -0.264) 4.593 3.315 ( 2.059 -2.366 4.906) 5.823 3.448 ( -1.065 1.262 -11.115) 11.237 3.567 ( 0.174 -1.592 -0.021) 1.601 3.737 ( -1.977 0.880 -0.825) 2.316 3.805 ( -1.776 -2.091 3.423) 4.386 4.091 ( -14.849 1.423 -3.780) 15.389 4.221 ( 0.595 -0.971 -0.197) 1.155 4.382 ( 6.992 2.880 6.331) 9.862 4.487 ( 3.119 4.642 5.826) 8.076 4.613 ( -0.869 1.125 -6.036) 6.201 4.731 ( 2.419 1.831 -1.100) 3.227 4.801 ( -2.523 -1.956 1.126) 3.385 4.910 ( 2.910 -4.160 -2.810) 5.802 4.961 ( -4.679 -3.445 1.800) 6.083 5.100 ( 2.325 -1.524 -3.044) 4.123 5.295 ( -3.195 -1.876 5.074) 6.283 5.464 ( 0.800 2.107 -5.659) 6.091 5.616 ( -3.359 -0.977 10.614) 11.176 5.740 ( -3.636 2.161 -9.605) 10.495 5.870 ( -1.283 5.381 7.361) 9.208 6.028 ( -0.076 0.890 1.160) 1.464 6.392 ( -3.251 -2.234 -10.080) 10.824 6.951 ( 14.315 1.076 5.512) 15.377 10.510 ( -0.300 -0.172 -3.371) 3.389 10.764 ( -1.587 -0.780 1.726) 2.471 11.020 ( -0.329 0.043 -0.470) 0.576 11.085 ( -1.389 -0.487 1.065) 1.817 ======================= Grid point 23 (17/65) ======================= q-point: (-0.25 0.25 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 1.65e-04 1.65e-04 1.65e-04 1.65e-04 0.00e+00 0.00e+00 Number of triplets: 150 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.896 ( -8.932 0.000 0.000) 8.932 1.131 ( -13.453 0.000 0.000) 13.453 1.331 ( 3.685 -0.000 -0.000) 3.685 1.475 ( 1.628 -0.000 -0.000) 1.628 1.654 ( -9.121 0.000 0.000) 9.121 1.947 ( 2.861 -0.000 -0.000) 2.861 2.981 ( 5.067 -0.000 -0.000) 5.067 3.127 ( 0.947 -0.000 -0.000) 0.947 3.174 ( 15.113 -0.000 -0.000) 15.113 3.379 ( 3.849 -0.000 -0.000) 3.849 3.426 ( 3.850 -0.000 -0.000) 3.850 3.574 ( 1.691 -0.000 -0.000) 1.691 3.643 ( -11.881 0.000 0.000) 11.881 3.768 ( -2.403 0.000 0.000) 2.403 3.863 ( -7.257 0.000 0.000) 7.257 4.233 ( 1.239 -0.000 -0.000) 1.239 4.534 ( -2.541 0.000 0.000) 2.541 4.535 ( 5.602 -0.000 -0.000) 5.602 4.651 ( 7.154 -0.000 -0.000) 7.154 4.746 ( -1.720 0.000 0.000) 1.720 4.760 ( -1.345 0.000 0.000) 1.345 4.845 ( -1.193 0.000 0.000) 1.193 4.958 ( 0.747 -0.000 -0.000) 0.747 5.085 ( -4.373 0.000 0.000) 4.373 5.300 ( 4.333 -0.000 -0.000) 4.333 5.478 ( 1.943 -0.000 -0.000) 1.943 5.611 ( -3.535 0.000 0.000) 3.535 5.669 ( 0.261 -0.000 -0.000) 0.261 5.929 ( -1.886 0.000 0.000) 1.886 5.979 ( -4.178 0.000 0.000) 4.178 6.254 ( -6.481 0.000 0.000) 6.481 7.201 ( 12.339 -0.000 -0.000) 12.339 10.485 ( -0.727 0.000 0.000) 0.727 10.743 ( -1.328 0.000 0.000) 1.328 11.012 ( -0.409 0.000 0.000) 0.409 11.065 ( -1.247 0.000 0.000) 1.247 ======================= Grid point 28 (18/65) ======================= q-point: ( 0.38 0.38 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 1.65e-04 1.65e-04 1.65e-04 1.65e-04 0.00e+00 0.00e+00 Number of triplets: 148 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.173 ( 0.000 -2.746 3.670) 4.583 1.258 ( -0.000 7.553 4.555) 8.820 1.337 ( 0.000 1.710 6.520) 6.741 1.676 ( -0.000 -0.973 -8.010) 8.069 1.867 ( 0.000 0.486 7.153) 7.169 1.981 ( 0.000 4.698 12.874) 13.704 2.462 ( -0.000 -4.135 -11.961) 12.656 2.881 ( -0.000 -2.150 -8.405) 8.675 3.102 ( -0.000 -4.644 -6.398) 7.905 3.257 ( 0.000 -4.703 2.438) 5.297 3.610 ( -0.000 -5.038 -5.833) 7.708 3.694 ( 0.000 -2.283 -0.073) 2.284 3.745 ( 0.000 -0.250 5.026) 5.032 3.787 ( -0.000 2.897 -2.998) 4.169 4.072 ( 0.000 2.891 10.821) 11.201 4.208 ( -0.000 -0.955 -0.663) 1.163 4.292 ( -0.000 2.390 0.049) 2.390 4.413 ( 0.000 1.273 1.063) 1.659 4.565 ( -0.000 -0.452 -2.219) 2.265 4.695 ( -0.000 0.952 -4.708) 4.804 4.722 ( 0.000 -1.698 -0.497) 1.769 4.896 ( 0.000 -3.167 0.649) 3.233 5.166 ( 0.000 -3.030 10.993) 11.403 5.358 ( 0.000 -4.944 -1.917) 5.303 5.399 ( -0.000 5.375 -11.868) 13.028 5.669 ( 0.000 -0.883 4.532) 4.618 5.739 ( 0.000 1.387 5.868) 6.030 5.760 ( 0.000 4.036 12.698) 13.324 5.778 ( -0.000 2.380 -1.474) 2.800 6.075 ( -0.000 1.579 0.732) 1.741 6.234 ( 0.000 2.898 4.467) 5.324 6.450 ( -0.000 6.230 -21.129) 22.028 10.543 ( -0.000 -0.242 -3.594) 3.602 10.821 ( 0.000 -2.348 2.101) 3.151 11.032 ( -0.000 0.150 -0.559) 0.579 11.134 ( 0.000 -3.164 3.856) 4.988 ======================= Grid point 29 (19/65) ======================= q-point: ( 0.50 0.38 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 1.65e-04 1.65e-04 1.65e-04 1.65e-04 0.00e+00 0.00e+00 Number of triplets: 256 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.127 ( -0.607 -4.708 -0.262) 4.755 1.332 ( -1.161 4.607 4.651) 6.649 1.422 ( -1.058 2.646 3.753) 4.712 1.591 ( -3.680 -0.609 -4.436) 5.796 1.904 ( -1.513 0.487 3.931) 4.240 2.009 ( -6.720 0.309 2.604) 7.214 2.467 ( 11.208 -0.318 -3.135) 11.642 2.820 ( 2.262 -2.216 -5.589) 6.424 3.040 ( 0.039 -1.512 -1.371) 2.042 3.256 ( 1.247 -2.824 2.864) 4.211 3.515 ( -1.314 -1.367 -7.242) 7.486 3.639 ( -3.944 -1.165 0.923) 4.214 3.765 ( -0.377 0.105 1.025) 1.097 3.816 ( 1.810 0.239 0.298) 1.849 4.183 ( 1.969 2.256 5.439) 6.209 4.196 ( 0.738 -0.691 0.661) 1.208 4.343 ( 0.264 4.581 2.444) 5.198 4.477 ( -1.591 1.191 -3.365) 3.908 4.513 ( 5.000 -1.878 1.422) 5.527 4.660 ( -1.007 1.396 -1.804) 2.494 4.753 ( 4.636 -2.661 -2.361) 5.844 4.865 ( -0.601 -2.342 0.629) 2.498 5.167 ( -4.201 -2.876 3.440) 6.144 5.306 ( -3.770 -0.618 1.053) 3.962 5.350 ( -1.788 0.698 -3.672) 4.144 5.522 ( -10.104 0.161 -1.556) 10.225 5.751 ( -3.458 -0.813 6.113) 7.070 5.816 ( 0.347 2.426 -2.235) 3.317 5.910 ( 1.148 3.099 10.013) 10.545 6.045 ( -3.918 1.731 -2.342) 4.882 6.383 ( 3.028 1.607 -11.555) 12.053 6.433 ( 14.545 1.179 2.198) 14.757 10.518 ( -0.149 -0.173 -2.110) 2.122 10.809 ( -0.880 -1.048 1.210) 1.827 11.028 ( -0.132 0.068 -0.357) 0.387 11.126 ( -0.789 -1.397 1.734) 2.363 ======================= Grid point 30 (20/65) ======================= q-point: (-0.38 0.38 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 1.65e-04 1.65e-04 1.65e-04 1.65e-04 0.00e+00 0.00e+00 Number of triplets: 148 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.080 ( -2.282 0.000 0.000) 2.282 1.369 ( -5.034 0.000 0.000) 5.034 1.394 ( 1.646 -0.000 -0.000) 1.646 1.480 ( -7.246 0.000 0.000) 7.246 1.868 ( -4.432 0.000 0.000) 4.432 1.932 ( -2.659 0.000 0.000) 2.659 2.682 ( 14.323 -0.000 -0.000) 14.323 2.843 ( 3.802 -0.000 -0.000) 3.802 3.047 ( 2.004 -0.000 -0.000) 2.004 3.280 ( 2.029 -0.000 -0.000) 2.029 3.446 ( -2.490 0.000 0.000) 2.490 3.580 ( -2.494 0.000 0.000) 2.494 3.758 ( -0.846 0.000 0.000) 0.846 3.832 ( -0.435 0.000 0.000) 0.435 4.199 ( 0.879 -0.000 -0.000) 0.879 4.294 ( -9.288 0.000 0.000) 9.288 4.296 ( 6.443 -0.000 -0.000) 6.443 4.480 ( 3.458 -0.000 -0.000) 3.458 4.634 ( -2.305 0.000 0.000) 2.305 4.651 ( 8.088 -0.000 -0.000) 8.088 4.784 ( 2.244 -0.000 -0.000) 2.244 4.856 ( 0.630 -0.000 -0.000) 0.630 5.088 ( -3.167 0.000 0.000) 3.167 5.107 ( -14.289 0.000 0.000) 14.289 5.350 ( -0.902 0.000 0.000) 0.902 5.440 ( -0.393 0.000 0.000) 0.393 5.717 ( -3.163 0.000 0.000) 3.163 5.779 ( -4.606 0.000 0.000) 4.606 5.953 ( -2.405 0.000 0.000) 2.405 6.022 ( 1.540 -0.000 -0.000) 1.540 6.367 ( 0.123 -0.000 -0.000) 0.123 6.718 ( 16.483 -0.000 -0.000) 16.483 10.504 ( -0.413 0.000 0.000) 0.413 10.791 ( -1.345 0.000 0.000) 1.345 11.024 ( -0.263 0.000 0.000) 0.263 11.109 ( -1.217 0.000 0.000) 1.217 ======================= Grid point 38 (21/65) ======================= q-point: (-0.50 -0.50 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 1.65e-04 1.65e-04 1.65e-04 1.65e-04 0.00e+00 0.00e+00 Number of triplets: 86 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.107 ( -0.000 0.000 0.000) 0.000 1.366 ( -0.000 0.000 0.000) 0.000 1.484 ( -0.000 0.000 0.000) 0.000 1.601 ( -0.000 0.000 0.000) 0.000 1.936 ( -0.000 0.000 -0.000) 0.000 2.125 ( 0.000 0.000 0.000) 0.000 2.306 ( -0.000 0.000 0.000) 0.000 2.763 ( -0.000 0.000 0.000) 0.000 3.026 ( -0.000 0.000 -0.000) 0.000 3.247 ( -0.000 0.000 0.000) 0.000 3.488 ( 0.000 0.000 0.000) 0.000 3.681 ( 0.000 0.000 0.000) 0.000 3.774 ( -0.000 0.000 -0.000) 0.000 3.792 ( 0.000 -0.000 0.000) 0.000 4.182 ( -0.000 0.000 0.000) 0.000 4.200 ( 0.000 0.000 0.000) 0.000 4.418 ( 0.000 0.000 0.000) 0.000 4.445 ( -0.000 -0.000 -0.000) 0.000 4.464 ( 0.000 0.000 0.000) 0.000 4.673 ( -0.000 0.000 0.000) 0.000 4.684 ( -0.000 0.000 -0.000) 0.000 4.858 ( -0.000 -0.000 -0.000) 0.000 5.233 ( -0.000 0.000 -0.000) 0.000 5.285 ( 0.000 0.000 0.000) 0.000 5.349 ( 0.000 0.000 0.000) 0.000 5.684 ( -0.000 0.000 0.000) 0.000 5.771 ( -0.000 0.000 -0.000) 0.000 5.817 ( 0.000 0.000 0.000) 0.000 5.955 ( -0.000 0.000 -0.000) 0.000 6.100 ( -0.000 0.000 0.000) 0.000 6.295 ( 0.000 0.000 0.000) 0.000 6.306 ( 0.000 0.000 0.000) 0.000 10.511 ( -0.000 0.000 0.000) 0.000 10.816 ( 0.000 0.000 0.000) 0.000 11.028 ( -0.000 0.000 0.000) 0.000 11.131 ( -0.000 0.000 -0.000) 0.000 ======================= Grid point 76 (22/65) ======================= q-point: ( 0.12 0.12 0.12) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 1.65e-04 1.65e-04 1.65e-04 1.65e-04 0.00e+00 0.00e+00 Number of triplets: 60 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.430 ( 0.000 -0.000 19.423) 19.423 0.430 ( 0.000 -0.000 19.423) 19.423 0.985 ( 0.000 -0.000 39.973) 39.973 1.718 ( 0.000 0.000 2.044) 2.044 1.718 ( 0.000 -0.000 2.044) 2.044 1.971 ( -0.000 0.000 -10.008) 10.008 2.916 ( -0.000 0.000 -6.586) 6.586 2.916 ( -0.000 0.000 -6.586) 6.586 3.628 ( -0.000 0.000 -4.406) 4.406 3.628 ( -0.000 -0.000 -4.406) 4.406 3.808 ( 0.000 -0.000 4.076) 4.076 3.808 ( 0.000 -0.000 4.076) 4.076 3.854 ( 0.000 -0.000 2.677) 2.677 3.926 ( 0.000 0.000 1.664) 1.664 3.926 ( 0.000 -0.000 1.664) 1.664 4.288 ( -0.000 0.000 -12.158) 12.158 4.288 ( -0.000 0.000 -12.158) 12.158 4.629 ( -0.000 0.000 -5.539) 5.539 4.663 ( -0.000 0.000 -10.258) 10.258 4.801 ( 0.000 0.000 1.520) 1.520 4.801 ( 0.000 -0.000 1.520) 1.520 4.848 ( 0.000 -0.000 6.222) 6.222 4.848 ( 0.000 -0.000 6.222) 6.222 5.217 ( 0.000 -0.000 11.478) 11.478 5.439 ( -0.000 0.000 -4.882) 4.882 5.507 ( 0.000 -0.000 3.729) 3.729 5.507 ( 0.000 -0.000 3.729) 3.729 5.742 ( 0.000 -0.000 8.792) 8.792 5.770 ( 0.000 -0.000 1.547) 1.547 5.770 ( 0.000 -0.000 1.547) 1.547 5.952 ( -0.000 0.000 -3.148) 3.148 5.952 ( -0.000 0.000 -3.148) 3.148 10.644 ( -0.000 0.000 -4.080) 4.080 10.966 ( -0.000 0.000 -2.465) 2.465 11.030 ( 0.000 -0.000 0.267) 0.267 11.503 ( 0.000 -0.000 0.071) 0.071 ======================= Grid point 77 (23/65) ======================= q-point: ( 0.25 0.12 0.12) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 1.65e-04 1.65e-04 1.65e-04 1.65e-04 0.00e+00 0.00e+00 Number of triplets: 148 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.620 ( 5.161 2.980 16.514) 17.556 0.740 ( 10.627 6.136 16.137) 20.273 1.357 ( 7.539 4.352 31.753) 32.925 1.679 ( -3.254 -1.879 1.378) 4.002 1.729 ( -2.311 -1.334 3.414) 4.333 1.877 ( -1.114 -0.643 -10.701) 10.778 2.797 ( -2.872 -1.658 -11.007) 11.496 2.935 ( 3.508 2.026 -5.273) 6.649 3.495 ( -4.590 -2.650 -2.275) 5.768 3.552 ( -7.243 -4.182 -12.538) 15.071 3.717 ( -4.700 -2.714 3.709) 6.573 3.749 ( -3.984 -2.300 0.760) 4.662 3.847 ( -0.657 -0.380 5.361) 5.415 3.949 ( -1.295 -0.748 4.119) 4.382 4.028 ( -2.510 -1.449 7.743) 8.268 4.150 ( 2.244 1.296 -16.147) 16.353 4.272 ( 0.474 0.273 -1.862) 1.940 4.463 ( -2.291 -1.323 -1.658) 3.122 4.558 ( -2.046 -1.181 -6.443) 6.862 4.801 ( -0.211 -0.122 -0.230) 0.335 4.845 ( -1.228 -0.709 6.045) 6.209 4.878 ( 1.660 0.958 0.622) 2.015 4.964 ( 3.577 2.065 6.222) 7.468 5.288 ( 0.555 0.320 14.199) 14.213 5.383 ( -1.768 -1.021 -5.482) 5.850 5.475 ( -3.363 -1.942 0.977) 4.005 5.599 ( 1.214 0.701 2.589) 2.944 5.697 ( -3.839 -2.217 1.532) 4.690 5.813 ( 0.317 0.183 3.166) 3.187 5.889 ( -0.705 -0.407 -6.332) 6.384 5.987 ( 11.681 6.744 9.655) 16.588 6.271 ( 23.064 13.316 -21.559) 34.264 10.613 ( 0.121 0.070 -4.476) 4.478 10.926 ( -1.821 -1.051 -2.432) 3.215 11.032 ( -0.005 -0.003 0.196) 0.196 11.336 ( -11.726 -6.770 8.587) 16.034 ======================= Grid point 78 (24/65) ======================= q-point: ( 0.38 0.12 0.12) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 1.65e-04 1.65e-04 1.65e-04 1.65e-04 0.00e+00 0.00e+00 Number of triplets: 144 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.870 ( 7.166 4.137 12.843) 15.278 1.069 ( 8.859 5.115 12.598) 16.228 1.582 ( -5.493 -3.171 2.217) 6.719 1.653 ( -5.367 -3.098 -2.399) 6.645 1.730 ( 5.801 3.349 18.089) 19.290 1.793 ( -1.104 -0.638 -3.103) 3.355 2.655 ( -0.437 -0.252 -10.964) 10.976 2.984 ( 4.102 2.369 -5.074) 6.941 3.266 ( -8.233 -4.753 -9.872) 13.705 3.397 ( -2.916 -1.683 -2.373) 4.119 3.694 ( -1.248 -0.721 4.995) 5.198 3.695 ( -2.255 -1.302 0.921) 2.761 3.840 ( -6.330 -3.655 -6.988) 10.112 3.873 ( -0.829 -0.479 4.380) 4.483 3.976 ( -2.408 -1.390 7.966) 8.437 4.187 ( 3.880 2.240 -2.541) 5.151 4.269 ( -0.560 -0.323 1.006) 1.196 4.447 ( -4.000 -2.309 -5.702) 7.338 4.506 ( 5.215 3.011 -3.671) 7.052 4.792 ( -0.402 -0.232 0.208) 0.509 4.840 ( -3.469 -2.003 8.296) 9.212 4.928 ( 2.229 1.287 -0.003) 2.574 5.086 ( 3.629 2.095 4.613) 6.232 5.280 ( -3.611 -2.085 -5.303) 6.746 5.379 ( -4.350 -2.511 -3.444) 6.090 5.417 ( 1.000 0.577 13.374) 13.423 5.618 ( -3.659 -2.113 -0.375) 4.242 5.637 ( -0.073 -0.042 4.766) 4.767 5.822 ( -0.297 -0.172 -8.417) 8.424 5.841 ( 0.232 0.134 4.267) 4.276 6.360 ( 14.424 8.328 9.906) 19.379 6.492 ( 12.778 7.378 -22.810) 27.167 10.581 ( 0.133 0.077 -4.712) 4.714 10.860 ( -2.954 -1.705 -0.413) 3.435 11.032 ( -0.134 -0.078 0.025) 0.157 11.195 ( -6.970 -4.024 7.810) 11.215 ======================= Grid point 79 (25/65) ======================= q-point: ( 0.50 0.12 0.12) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 1.65e-04 1.65e-04 1.65e-04 1.65e-04 0.00e+00 0.00e+00 Number of triplets: 148 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.118 ( 7.414 4.280 9.903) 13.091 1.287 ( 3.387 1.956 5.597) 6.828 1.439 ( -7.707 -4.450 0.710) 8.928 1.474 ( -7.652 -4.418 -5.707) 10.519 1.765 ( -1.575 -0.909 0.906) 2.031 1.859 ( -1.034 -0.597 5.788) 5.910 2.709 ( 9.764 5.637 -2.122) 11.472 2.975 ( -1.460 -0.843 -5.732) 5.974 3.156 ( 2.906 1.678 -1.168) 3.553 3.332 ( -1.671 -0.965 -1.331) 2.344 3.601 ( -5.852 -3.379 -10.358) 12.367 3.659 ( -1.687 -0.974 1.103) 2.239 3.724 ( -1.427 -0.824 1.066) 1.962 3.873 ( -1.623 -0.937 2.930) 3.478 4.086 ( 5.578 3.220 10.712) 12.499 4.185 ( -8.828 -5.097 -3.841) 10.893 4.238 ( 1.200 0.693 1.455) 2.009 4.363 ( 0.383 0.221 1.152) 1.234 4.581 ( 4.648 2.683 -5.946) 8.010 4.783 ( -0.651 -0.376 -0.249) 0.792 4.828 ( -3.169 -1.829 6.931) 7.838 4.959 ( 0.493 0.285 -0.215) 0.609 5.155 ( -4.865 -2.809 -2.592) 6.187 5.196 ( 3.204 1.850 5.250) 6.423 5.259 ( -1.993 -1.151 -7.400) 7.750 5.516 ( -0.421 -0.243 10.938) 10.948 5.537 ( -2.863 -1.653 -1.564) 3.658 5.670 ( -0.621 -0.359 6.311) 6.352 5.749 ( -0.495 -0.286 -8.592) 8.611 5.901 ( 1.875 1.083 5.118) 5.558 6.514 ( 3.911 2.258 -19.001) 19.530 6.739 ( 13.172 7.605 8.880) 17.613 10.547 ( 0.028 0.016 -4.757) 4.757 10.800 ( -2.471 -1.427 0.740) 2.948 11.027 ( -0.292 -0.168 -0.095) 0.350 11.128 ( -3.696 -2.134 4.229) 6.009 ======================= Grid point 80 (26/65) ======================= q-point: (-0.38 0.12 0.12) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 1.65e-04 1.65e-04 1.65e-04 1.65e-04 0.00e+00 0.00e+00 Number of triplets: 144 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.183 ( -11.372 -6.566 0.489) 13.140 1.242 ( -10.221 -5.901 -2.984) 12.174 1.337 ( 6.237 3.601 7.046) 10.076 1.374 ( 0.822 0.475 -3.569) 3.694 1.699 ( -4.849 -2.799 -1.688) 5.848 1.893 ( 1.794 1.036 3.890) 4.407 2.955 ( 1.554 0.897 3.327) 3.780 2.960 ( 11.573 6.682 -0.067) 13.364 3.268 ( 6.605 3.813 -0.308) 7.633 3.308 ( -1.349 -0.779 4.411) 4.678 3.408 ( -1.463 -0.844 -15.798) 15.888 3.630 ( -2.167 -1.251 0.839) 2.639 3.707 ( -0.575 -0.332 0.469) 0.813 3.834 ( -3.249 -1.876 -5.769) 6.881 3.910 ( -11.790 -6.807 3.716) 14.112 4.267 ( -0.055 -0.032 3.129) 3.130 4.335 ( 8.603 4.967 10.798) 14.672 4.412 ( 2.193 1.266 0.058) 2.533 4.622 ( 3.931 2.269 -7.796) 9.021 4.755 ( -1.514 -0.874 -0.384) 1.790 4.788 ( -3.419 -1.974 2.766) 4.820 4.958 ( 1.052 0.607 -3.552) 3.754 5.030 ( -5.719 -3.302 -0.069) 6.604 5.190 ( -1.221 -0.705 -3.357) 3.641 5.310 ( 2.863 1.653 6.980) 7.723 5.479 ( -0.908 -0.524 -1.618) 1.928 5.572 ( -0.565 -0.326 7.675) 7.703 5.678 ( -0.371 -0.214 -7.164) 7.177 5.707 ( -0.688 -0.397 7.227) 7.271 5.979 ( 1.439 0.831 4.290) 4.601 6.391 ( -3.080 -1.778 -15.047) 15.462 7.064 ( 10.980 6.339 6.743) 14.360 10.511 ( -0.276 -0.160 -4.161) 4.173 10.761 ( -1.605 -0.926 0.353) 1.886 11.018 ( -0.412 -0.238 -0.033) 0.477 11.087 ( -2.129 -1.229 1.755) 3.020 ======================= Grid point 81 (27/65) ======================= q-point: (-0.25 0.12 0.12) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 1.65e-04 1.65e-04 1.65e-04 1.65e-04 0.00e+00 0.00e+00 Number of triplets: 148 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.919 ( -12.875 -7.433 1.648) 14.958 0.984 ( -12.724 -7.346 2.392) 14.886 1.389 ( 4.310 2.488 -4.963) 7.028 1.429 ( -7.096 -4.097 0.732) 8.226 1.574 ( -0.507 -0.293 2.710) 2.773 1.972 ( 2.987 1.725 1.132) 3.630 3.084 ( 0.033 0.019 -5.572) 5.572 3.089 ( 6.372 3.679 7.130) 10.246 3.354 ( 5.724 3.305 -12.431) 14.079 3.399 ( 7.360 4.249 7.898) 11.602 3.404 ( 0.440 0.254 3.909) 3.942 3.496 ( -4.032 -2.328 -7.300) 8.658 3.685 ( -1.490 -0.861 -2.055) 2.680 3.714 ( 0.936 0.540 0.631) 1.252 3.830 ( -3.196 -1.845 4.383) 5.730 4.288 ( 0.015 0.009 2.851) 2.851 4.431 ( 1.073 0.620 -4.194) 4.374 4.582 ( 5.782 3.339 8.477) 10.791 4.640 ( 3.597 2.077 -9.487) 10.357 4.738 ( 0.682 0.394 2.397) 2.523 4.753 ( -0.656 -0.379 -0.276) 0.807 4.886 ( -6.031 -3.482 -3.600) 7.840 4.949 ( -1.038 -0.599 -0.815) 1.449 5.124 ( -4.714 -2.721 3.124) 6.276 5.411 ( 1.087 0.628 7.007) 7.118 5.492 ( 2.470 1.426 0.330) 2.871 5.616 ( 0.626 0.361 3.928) 3.994 5.633 ( 0.671 0.387 -5.273) 5.329 5.746 ( -1.335 -0.771 8.960) 9.091 5.992 ( -2.503 -1.445 -3.074) 4.220 6.185 ( -6.182 -3.569 -6.896) 9.925 7.314 ( 8.902 5.140 0.086) 10.280 10.478 ( -0.673 -0.388 -0.424) 0.885 10.732 ( -0.960 -0.554 -0.844) 1.393 11.010 ( -0.450 -0.260 0.308) 0.604 11.058 ( -1.275 -0.736 0.463) 1.543 ======================= Grid point 82 (28/65) ======================= q-point: (-0.12 0.12 0.12) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 1.65e-04 1.65e-04 1.65e-04 1.65e-04 0.00e+00 0.00e+00 Number of triplets: 144 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.654 ( -13.320 -7.690 5.504) 16.336 0.736 ( -13.843 -7.992 10.349) 19.042 1.116 ( -19.123 -11.041 6.075) 22.902 1.493 ( 7.190 4.151 -2.531) 8.679 1.656 ( 2.284 1.319 4.093) 4.870 2.024 ( 2.304 1.330 -3.250) 4.200 3.002 ( -1.102 -0.636 -7.920) 8.021 3.186 ( -5.055 -2.919 -8.568) 10.368 3.344 ( 5.250 3.031 13.699) 14.981 3.421 ( 6.228 3.596 -5.885) 9.292 3.609 ( 8.046 4.645 0.013) 9.291 3.664 ( 10.283 5.937 4.551) 12.716 3.671 ( 0.525 0.303 0.378) 0.714 3.757 ( 2.000 1.155 2.860) 3.676 3.800 ( -1.707 -0.986 1.717) 2.614 4.312 ( 1.351 0.780 -0.722) 1.719 4.417 ( 1.407 0.812 -5.821) 6.044 4.641 ( 2.780 1.605 -7.950) 8.573 4.663 ( -7.233 -4.176 -7.670) 11.339 4.674 ( 1.193 0.689 1.763) 2.237 4.769 ( -1.554 -0.897 1.869) 2.591 4.846 ( 2.963 1.711 6.916) 7.716 4.912 ( -1.728 -0.998 -0.489) 2.054 5.058 ( -5.184 -2.993 10.257) 11.876 5.457 ( -1.037 -0.599 5.397) 5.528 5.560 ( 1.682 0.971 1.886) 2.708 5.637 ( 3.228 1.864 -3.334) 5.001 5.652 ( 0.792 0.457 0.238) 0.945 5.766 ( -5.979 -3.452 2.589) 7.373 5.801 ( -4.800 -2.771 -1.677) 5.791 6.082 ( -3.129 -1.807 0.950) 3.736 7.383 ( 2.030 1.172 -24.264) 24.377 10.529 ( 2.626 1.516 15.893) 16.180 10.704 ( -0.534 -0.308 -2.238) 2.322 11.006 ( -0.307 -0.178 1.242) 1.292 11.039 ( -0.662 -0.382 0.083) 0.769 ======================= Grid point 85 (29/65) ======================= q-point: ( 0.25 0.25 0.12) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 1.65e-04 1.65e-04 1.65e-04 1.65e-04 0.00e+00 0.00e+00 Number of triplets: 144 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.808 ( 0.000 9.359 15.667) 18.250 0.820 ( 0.000 7.261 18.448) 19.825 1.578 ( 0.000 5.561 28.054) 28.600 1.651 ( 0.000 -8.060 1.240) 8.155 1.796 ( 0.000 1.614 4.115) 4.420 1.796 ( -0.000 -1.047 -10.225) 10.279 2.721 ( -0.000 -4.387 -10.113) 11.023 2.886 ( -0.000 3.915 -6.478) 7.569 3.442 ( -0.000 -4.798 -7.328) 8.759 3.474 ( -0.000 -5.895 -16.108) 17.153 3.719 ( 0.000 -5.566 2.130) 5.960 3.800 ( 0.000 -3.776 5.679) 6.820 3.830 ( 0.000 -3.500 1.364) 3.757 3.997 ( -0.000 -3.756 -12.594) 13.142 4.021 ( 0.000 3.063 5.564) 6.352 4.100 ( 0.000 0.405 8.736) 8.746 4.272 ( -0.000 0.148 -1.312) 1.320 4.467 ( 0.000 -1.026 -0.251) 1.056 4.510 ( -0.000 -3.064 -5.195) 6.032 4.767 ( 0.000 -1.496 0.699) 1.651 4.785 ( 0.000 -3.094 -1.198) 3.318 4.948 ( 0.000 0.163 4.593) 4.596 5.039 ( 0.000 5.587 7.187) 9.103 5.344 ( -0.000 0.341 -8.374) 8.381 5.404 ( 0.000 3.548 13.479) 13.938 5.546 ( 0.000 -1.813 -0.080) 1.814 5.604 ( 0.000 1.820 5.172) 5.482 5.749 ( 0.000 -0.845 0.580) 1.025 5.787 ( 0.000 -3.093 3.372) 4.575 5.952 ( -0.000 5.484 -2.154) 5.892 5.998 ( 0.000 5.302 7.192) 8.935 6.066 ( -0.000 19.580 -18.157) 26.703 10.579 ( -0.000 -0.065 -4.121) 4.122 10.905 ( -0.000 -1.206 -3.494) 3.696 11.035 ( 0.000 -0.130 0.489) 0.506 11.382 ( 0.000 -10.139 4.084) 10.930 ======================= Grid point 86 (30/65) ======================= q-point: ( 0.38 0.25 0.12) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 1.65e-04 1.65e-04 1.65e-04 1.65e-04 0.00e+00 0.00e+00 Number of triplets: 256 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.974 ( -0.185 7.170 15.222) 16.827 1.108 ( 6.056 6.922 13.970) 16.725 1.560 ( -1.223 -10.035 0.645) 10.130 1.691 ( -3.330 -1.537 -6.518) 7.479 1.822 ( -0.357 1.988 8.487) 8.724 1.845 ( 0.980 4.026 13.319) 13.949 2.580 ( -1.260 -3.199 -9.726) 10.316 2.901 ( 3.287 2.354 -6.274) 7.464 3.238 ( -4.792 -5.574 -12.495) 14.496 3.354 ( 0.497 -2.224 -9.525) 9.794 3.689 ( -0.438 -3.154 0.287) 3.197 3.762 ( -2.915 -2.455 5.460) 6.659 3.802 ( -2.129 -5.446 -6.769) 8.945 3.885 ( 0.885 -3.923 2.535) 4.754 4.063 ( -2.818 -2.025 9.461) 10.077 4.171 ( 1.271 3.216 3.643) 5.023 4.274 ( 1.315 -0.694 0.481) 1.562 4.444 ( -1.376 -0.733 -4.760) 5.008 4.495 ( 0.198 4.424 0.580) 4.467 4.714 ( 1.909 -5.312 -0.144) 5.646 4.845 ( 5.370 -1.116 -1.684) 5.737 4.949 ( -2.841 -1.481 5.190) 6.100 5.146 ( 0.086 5.535 6.125) 8.255 5.260 ( -2.188 -0.184 -8.567) 8.844 5.462 ( -6.578 -2.905 2.821) 7.725 5.537 ( -0.936 3.987 7.632) 8.661 5.642 ( -3.500 -1.934 4.855) 6.290 5.698 ( -1.465 0.994 4.639) 4.965 5.778 ( -0.819 0.692 -4.380) 4.509 5.911 ( -3.457 4.861 -2.131) 6.334 6.227 ( 10.955 11.094 -16.179) 22.468 6.254 ( 14.021 6.832 5.723) 16.614 10.549 ( -0.064 -0.174 -3.533) 3.537 10.860 ( -0.910 -1.062 -3.161) 3.456 11.036 ( -0.185 -0.335 0.712) 0.809 11.284 ( -4.153 -7.354 4.309) 9.481 ======================= Grid point 87 (31/65) ======================= q-point: ( 0.50 0.25 0.12) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 1.65e-04 1.65e-04 1.65e-04 1.65e-04 0.00e+00 0.00e+00 Number of triplets: 256 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.159 ( 2.539 4.722 12.946) 14.012 1.305 ( 2.030 0.731 6.689) 7.028 1.440 ( -2.735 -8.546 1.588) 9.112 1.555 ( -6.484 -2.571 -3.113) 7.638 1.827 ( -3.380 1.566 2.381) 4.421 1.928 ( -3.374 -0.462 4.094) 5.326 2.586 ( 8.586 3.366 -1.886) 9.413 2.914 ( 2.501 -0.676 -5.902) 6.445 3.102 ( 1.004 -0.762 -4.423) 4.599 3.282 ( 1.241 0.803 -11.598) 11.692 3.583 ( -4.997 -6.041 -4.284) 8.934 3.681 ( -1.957 -3.693 1.921) 4.599 3.761 ( -1.306 -1.434 3.084) 3.643 3.888 ( -0.405 -2.163 1.775) 2.827 4.123 ( 1.764 2.325 10.311) 10.716 4.233 ( 0.982 -0.175 2.093) 2.319 4.281 ( -2.310 -0.113 0.643) 2.400 4.372 ( -2.157 1.403 -1.798) 3.139 4.542 ( 0.049 4.427 -1.338) 4.626 4.726 ( 4.483 -4.520 -0.440) 6.381 4.890 ( 2.966 -1.080 -2.149) 3.818 4.927 ( -2.140 -2.617 5.688) 6.617 5.149 ( -2.291 -0.533 -8.169) 8.501 5.208 ( -3.805 -1.270 4.560) 6.074 5.341 ( -5.449 1.585 3.495) 6.665 5.495 ( -0.863 -5.918 -3.000) 6.691 5.665 ( -3.434 3.021 8.151) 9.347 5.719 ( -3.142 3.447 -5.642) 7.320 5.751 ( -0.782 2.169 6.534) 6.928 5.934 ( 0.989 3.461 2.075) 4.155 6.329 ( 6.263 5.652 -15.564) 17.703 6.610 ( 15.892 5.454 4.678) 17.440 10.521 ( -0.284 -0.244 -2.500) 2.528 10.812 ( -1.244 -0.623 -2.559) 2.912 11.033 ( -0.408 -0.486 0.867) 1.075 11.190 ( -3.712 -4.303 2.941) 6.398 ======================= Grid point 88 (32/65) ======================= q-point: (-0.38 0.25 0.12) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 1.65e-04 1.65e-04 1.65e-04 1.65e-04 0.00e+00 0.00e+00 Number of triplets: 256 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.229 ( -5.383 -11.184 2.611) 12.684 1.323 ( 1.185 -0.154 7.015) 7.116 1.378 ( -6.714 -1.244 0.577) 6.853 1.388 ( -3.113 0.220 0.841) 3.232 1.772 ( -5.467 0.510 0.023) 5.491 1.904 ( -0.136 0.402 1.435) 1.497 2.818 ( 12.594 5.634 -0.038) 13.797 2.928 ( 3.596 -0.666 0.157) 3.661 3.147 ( 6.299 -0.202 -2.766) 6.882 3.228 ( 2.235 3.496 -16.281) 16.801 3.438 ( -4.972 -2.925 2.970) 6.488 3.649 ( -0.581 -3.858 3.661) 5.350 3.739 ( -2.181 -0.657 2.370) 3.288 3.837 ( -3.425 -1.371 -4.190) 5.583 4.106 ( -12.008 -2.703 5.331) 13.414 4.263 ( 1.019 -2.562 1.851) 3.320 4.330 ( 7.179 5.633 4.611) 10.224 4.414 ( 1.448 4.712 0.844) 5.002 4.561 ( -0.009 2.099 -0.880) 2.276 4.735 ( 1.259 -2.674 -1.638) 3.379 4.866 ( -6.068 -2.722 1.803) 6.890 4.904 ( 1.898 0.162 -3.083) 3.623 5.049 ( -2.002 -1.927 -5.645) 6.292 5.148 ( 1.577 -4.938 3.354) 6.175 5.371 ( -2.241 -0.656 5.703) 6.163 5.424 ( 1.857 -2.070 -1.119) 2.998 5.632 ( -0.524 1.001 -8.602) 8.676 5.699 ( -5.335 1.287 9.914) 11.332 5.817 ( -1.540 5.063 6.935) 8.724 6.001 ( 1.071 2.265 0.845) 2.644 6.311 ( -0.201 1.898 -10.901) 11.067 6.928 ( 14.403 3.955 0.535) 14.946 10.500 ( -0.557 -0.254 -0.373) 0.717 10.769 ( -1.179 -0.180 -2.596) 2.857 11.027 ( -0.562 -0.516 0.990) 1.250 11.123 ( -2.584 -2.279 1.168) 3.639 ======================= Grid point 89 (33/65) ======================= q-point: (-0.25 0.25 0.12) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 1.65e-04 1.65e-04 1.65e-04 1.65e-04 0.00e+00 0.00e+00 Number of triplets: 256 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.027 ( -8.837 -9.856 3.799) 13.772 1.187 ( -12.339 -3.370 5.655) 13.985 1.309 ( 1.962 -0.000 -4.173) 4.611 1.497 ( 1.868 0.981 7.431) 7.725 1.662 ( -7.979 -0.273 1.913) 8.209 1.935 ( 2.404 0.544 -1.601) 2.939 2.975 ( 4.342 -1.223 -7.091) 8.404 3.054 ( 7.475 3.779 -0.205) 8.378 3.193 ( 7.242 3.494 -8.966) 12.043 3.263 ( 7.709 1.281 -3.633) 8.618 3.438 ( 1.015 2.089 5.517) 5.986 3.617 ( -6.773 -1.827 1.095) 7.100 3.683 ( -3.402 -2.688 1.739) 4.671 3.734 ( -1.382 0.512 -0.058) 1.475 3.946 ( -9.163 -3.482 8.177) 12.765 4.263 ( 1.460 -2.941 0.048) 3.284 4.455 ( -1.993 5.661 -2.412) 6.468 4.487 ( 6.649 2.376 -8.735) 11.231 4.635 ( 2.427 3.320 10.111) 10.915 4.698 ( 0.232 -2.501 -3.662) 4.441 4.790 ( -1.616 1.208 1.305) 2.403 4.893 ( -1.157 0.465 -4.050) 4.238 4.959 ( -1.875 -3.647 -1.659) 4.424 5.176 ( -0.827 -3.408 6.864) 7.708 5.347 ( 5.544 -7.180 0.497) 9.085 5.488 ( 0.994 2.144 4.913) 5.452 5.578 ( 0.507 -0.929 -5.470) 5.572 5.698 ( -3.685 1.248 6.458) 7.540 5.894 ( -2.599 5.977 7.976) 10.300 5.977 ( -2.390 -2.206 -6.709) 7.456 6.227 ( -4.903 1.599 -1.877) 5.488 7.148 ( 11.148 2.350 -7.731) 13.769 10.503 ( -0.166 0.016 4.487) 4.491 10.729 ( -0.957 0.105 -3.276) 3.415 11.021 ( -0.573 -0.426 1.210) 1.405 11.077 ( -1.657 -1.095 0.028) 1.986 ======================= Grid point 90 (34/65) ======================= q-point: (-0.12 0.25 0.12) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 1.65e-04 1.65e-04 1.65e-04 1.65e-04 0.00e+00 0.00e+00 Number of triplets: 256 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.826 ( -10.469 -6.766 6.903) 14.249 0.996 ( -13.939 -3.175 9.641) 17.243 1.373 ( 4.818 1.764 -0.928) 5.214 1.445 ( -12.130 0.509 9.516) 15.425 1.652 ( 2.216 -1.113 5.551) 6.079 1.952 ( 2.699 -0.002 -6.102) 6.673 2.921 ( 1.438 0.162 -13.403) 13.481 3.127 ( 0.889 -0.034 -5.626) 5.696 3.312 ( 5.174 2.589 -3.920) 6.989 3.394 ( 11.819 -1.072 -5.669) 13.153 3.488 ( -3.948 3.018 8.985) 10.268 3.593 ( 6.680 3.439 4.549) 8.783 3.707 ( 2.660 -2.060 6.003) 6.881 3.740 ( -0.060 0.607 4.116) 4.161 3.855 ( -3.808 -1.389 2.125) 4.577 4.257 ( 1.162 -1.938 -1.399) 2.658 4.427 ( -1.456 3.607 -7.389) 8.350 4.542 ( 2.957 3.611 -4.273) 6.328 4.648 ( 1.101 -2.258 -6.371) 6.848 4.685 ( -3.284 -0.312 -0.569) 3.347 4.830 ( -3.300 1.711 -0.548) 3.757 4.891 ( 2.829 4.299 8.661) 10.075 4.900 ( -0.311 -4.284 0.284) 4.304 5.163 ( -2.597 -4.727 11.415) 12.625 5.420 ( 6.713 -5.440 1.903) 8.848 5.545 ( 2.398 -0.240 -2.307) 3.336 5.555 ( 0.735 -0.888 2.626) 2.868 5.691 ( -2.619 1.205 -0.791) 2.989 5.802 ( -5.737 -4.246 -5.279) 8.878 5.960 ( -3.784 5.166 8.059) 10.294 6.153 ( -6.768 1.389 2.177) 7.244 7.172 ( 2.289 0.225 -23.581) 23.693 10.596 ( 3.985 0.972 13.401) 14.014 10.689 ( -0.688 0.214 -4.072) 4.136 11.022 ( -0.214 -0.215 2.179) 2.200 11.048 ( -0.889 -0.424 -0.310) 1.032 ======================= Grid point 94 (35/65) ======================= q-point: ( 0.38 0.38 0.12) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 1.65e-04 1.65e-04 1.65e-04 1.65e-04 0.00e+00 0.00e+00 Number of triplets: 144 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.178 ( 0.000 6.856 11.484) 13.375 1.212 ( 0.000 5.124 15.018) 15.868 1.475 ( 0.000 -10.489 1.754) 10.634 1.660 ( -0.000 -1.959 -3.553) 4.057 1.888 ( 0.000 1.549 3.691) 4.003 1.986 ( 0.000 4.246 12.197) 12.915 2.473 ( -0.000 -5.273 -8.951) 10.389 2.837 ( -0.000 0.808 -7.210) 7.255 3.133 ( -0.000 -4.146 -11.004) 11.759 3.249 ( -0.000 0.390 -11.931) 11.937 3.682 ( 0.000 -0.415 -0.130) 0.435 3.710 ( 0.000 -7.177 -3.279) 7.890 3.792 ( 0.000 -6.538 1.733) 6.764 3.858 ( 0.000 -1.677 6.082) 6.309 4.159 ( 0.000 -0.121 11.104) 11.105 4.235 ( 0.000 -0.473 5.277) 5.298 4.240 ( -0.000 0.374 -1.344) 1.395 4.404 ( -0.000 -0.627 -1.490) 1.616 4.542 ( 0.000 3.090 2.157) 3.769 4.679 ( -0.000 -3.026 -4.049) 5.055 4.752 ( 0.000 -1.381 -0.268) 1.407 4.981 ( 0.000 -3.521 4.331) 5.581 5.198 ( -0.000 4.817 -12.174) 13.093 5.259 ( 0.000 1.389 8.526) 8.638 5.447 ( 0.000 -5.923 -2.365) 6.378 5.707 ( 0.000 4.073 9.889) 10.695 5.710 ( -0.000 2.703 -0.898) 2.848 5.763 ( 0.000 1.143 4.044) 4.202 5.780 ( 0.000 -0.659 4.769) 4.814 5.991 ( -0.000 4.820 -3.680) 6.064 6.104 ( -0.000 13.701 -16.248) 21.254 6.207 ( 0.000 4.416 4.925) 6.615 10.526 ( -0.000 -0.255 -2.138) 2.154 10.833 ( -0.000 -0.254 -3.862) 3.870 11.041 ( 0.000 -0.684 1.313) 1.480 11.268 ( 0.000 -7.053 2.169) 7.379 ======================= Grid point 95 (36/65) ======================= q-point: ( 0.50 0.38 0.12) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 1.65e-04 1.65e-04 1.65e-04 1.65e-04 0.00e+00 0.00e+00 Number of triplets: 256 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.284 ( -0.894 -2.524 8.900) 9.294 1.313 ( 0.173 -1.328 6.478) 6.615 1.439 ( -0.838 -1.494 6.519) 6.740 1.602 ( -3.388 -2.039 0.496) 3.985 1.903 ( -1.955 1.348 0.432) 2.413 2.022 ( -5.759 -0.049 1.719) 6.011 2.450 ( 8.262 -0.255 -2.053) 8.518 2.810 ( 2.964 -0.928 -5.291) 6.136 3.050 ( 0.279 -0.506 -4.537) 4.574 3.176 ( 0.889 3.247 -14.590) 14.973 3.595 ( -3.837 -5.104 1.500) 6.559 3.678 ( -0.796 -3.707 1.563) 4.101 3.763 ( 1.089 -2.371 1.058) 2.815 3.883 ( 0.098 -2.332 3.176) 3.941 4.208 ( -0.616 -0.034 5.883) 5.916 4.232 ( -0.355 -2.040 1.510) 2.563 4.285 ( 1.351 2.959 4.113) 5.244 4.425 ( -1.068 2.478 0.557) 2.755 4.586 ( 3.694 -2.721 1.811) 4.933 4.613 ( -1.585 1.276 -1.226) 2.376 4.782 ( 4.624 -2.305 -2.459) 5.722 4.964 ( -0.735 -4.561 4.584) 6.508 5.120 ( -2.136 2.594 -11.381) 11.867 5.318 ( -3.030 -0.874 5.321) 6.186 5.402 ( 1.796 -3.263 1.729) 4.106 5.535 ( -13.388 -1.672 0.024) 13.492 5.710 ( -4.215 3.035 -7.826) 9.392 5.816 ( 0.169 0.830 5.975) 6.035 5.887 ( 1.131 5.993 6.707) 9.065 5.958 ( -3.584 4.229 -2.627) 6.134 6.209 ( 5.585 8.329 -6.185) 11.782 6.411 ( 14.566 3.124 1.283) 14.952 10.512 ( -0.197 -0.200 -0.388) 0.479 10.799 ( -0.538 0.461 -4.131) 4.191 11.042 ( -0.275 -0.923 1.704) 1.958 11.205 ( -1.720 -4.959 0.909) 5.327 ======================= Grid point 96 (37/65) ======================= q-point: ( 0.62 0.38 0.12) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 1.65e-04 1.65e-04 1.65e-04 1.65e-04 0.00e+00 0.00e+00 Number of triplets: 256 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.207 ( -2.053 -10.431 3.498) 11.192 1.391 ( -5.475 -2.927 -1.473) 6.381 1.412 ( 1.339 1.711 9.181) 9.434 1.517 ( -6.956 -1.855 4.634) 8.562 1.855 ( -3.844 0.672 -1.642) 4.234 1.931 ( -2.984 -0.366 -0.911) 3.141 2.650 ( 12.806 2.887 0.331) 13.131 2.844 ( 4.044 -0.402 -1.247) 4.251 3.045 ( 2.447 0.246 -4.238) 4.900 3.133 ( 1.752 5.881 -12.104) 13.571 3.519 ( -4.153 -1.986 5.220) 6.960 3.643 ( -0.518 -5.050 4.215) 6.598 3.764 ( 0.025 -0.977 0.134) 0.987 3.853 ( -2.636 -1.671 -1.014) 3.282 4.218 ( 0.618 -1.552 -0.000) 1.671 4.260 ( 3.187 0.672 -2.529) 4.123 4.318 ( -5.547 0.883 6.711) 8.751 4.452 ( 1.358 3.536 2.266) 4.414 4.619 ( 0.192 2.334 2.158) 3.185 4.654 ( 3.530 -1.238 1.537) 4.044 4.810 ( 3.957 -1.366 -4.156) 5.899 4.954 ( -0.554 -6.468 7.040) 9.576 5.022 ( -2.358 1.563 -8.180) 8.656 5.172 ( -11.369 -4.401 0.702) 12.211 5.327 ( -0.928 -3.155 -4.409) 5.500 5.498 ( -0.116 0.769 9.289) 9.322 5.602 ( -3.727 3.639 -10.761) 11.956 5.853 ( -2.686 -0.902 7.558) 8.072 5.926 ( -1.910 2.758 0.544) 3.399 5.980 ( 1.825 3.310 -2.504) 4.534 6.311 ( 0.215 6.337 1.979) 6.642 6.689 ( 16.015 1.813 -3.350) 16.461 10.513 ( -0.272 -0.045 2.116) 2.134 10.761 ( -0.881 0.879 -4.547) 4.715 11.040 ( -0.500 -0.943 1.822) 2.111 11.140 ( -1.854 -2.816 -0.216) 3.379 ======================= Grid point 97 (38/65) ======================= q-point: (-0.25 0.38 0.12) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 1.65e-04 1.65e-04 1.65e-04 1.65e-04 0.00e+00 0.00e+00 Number of triplets: 256 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.092 ( -5.272 -6.960 4.449) 9.799 1.260 ( -1.545 -2.111 -5.350) 5.956 1.401 ( -10.097 -1.248 6.762) 12.217 1.518 ( 2.545 -1.091 8.171) 8.628 1.787 ( -4.456 0.030 1.035) 4.575 1.892 ( 0.019 -0.534 -3.459) 3.500 2.857 ( 2.389 1.083 -6.478) 6.989 2.894 ( 11.986 1.578 -2.102) 12.270 3.085 ( 4.148 1.239 -0.992) 4.441 3.169 ( 3.556 5.822 -6.646) 9.524 3.506 ( -1.717 0.872 6.470) 6.751 3.629 ( 0.162 -4.106 3.429) 5.352 3.747 ( -2.227 0.301 -2.556) 3.404 3.769 ( -2.971 -0.992 1.487) 3.467 4.174 ( -11.391 -2.810 5.453) 12.938 4.226 ( 0.190 -0.299 2.240) 2.268 4.341 ( 4.703 0.918 -7.326) 8.754 4.491 ( 1.426 0.624 -2.606) 3.035 4.667 ( -1.798 -0.604 1.171) 2.229 4.713 ( 1.554 3.400 5.095) 6.319 4.832 ( 1.241 3.589 -1.441) 4.062 4.882 ( -2.042 -4.997 2.554) 5.972 4.938 ( -3.211 -1.772 -2.681) 4.543 5.114 ( 7.397 -3.315 0.136) 8.107 5.264 ( -2.436 -1.977 0.656) 3.205 5.506 ( -0.039 0.338 -9.759) 9.765 5.566 ( -1.433 0.078 9.522) 9.630 5.825 ( -4.984 -0.518 4.397) 6.667 5.904 ( 0.061 -3.202 -4.735) 5.717 6.007 ( 0.018 2.498 0.019) 2.498 6.371 ( -4.718 6.743 7.742) 11.300 6.895 ( 12.888 0.649 -9.894) 16.261 10.542 ( 0.409 0.195 5.770) 5.788 10.718 ( -1.007 0.999 -5.155) 5.346 11.036 ( -0.540 -0.754 1.801) 2.026 11.088 ( -1.448 -1.312 -0.963) 2.178 ======================= Grid point 98 (39/65) ======================= q-point: (-0.12 0.38 0.12) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 1.65e-04 1.65e-04 1.65e-04 1.65e-04 0.00e+00 0.00e+00 Number of triplets: 256 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.983 ( -7.534 -1.881 6.427) 10.080 1.247 ( -3.396 0.019 0.352) 3.414 1.279 ( -2.287 0.847 4.244) 4.895 1.596 ( 2.692 -3.566 6.419) 7.821 1.728 ( -5.806 -0.372 6.708) 8.880 1.859 ( 1.328 -1.019 -6.381) 6.597 2.812 ( -0.343 2.284 -10.176) 10.435 3.073 ( 8.983 1.054 -6.135) 10.929 3.138 ( 2.421 0.459 -2.067) 3.216 3.255 ( 5.979 2.688 -2.339) 6.960 3.577 ( 2.285 2.352 3.776) 5.001 3.615 ( -0.321 1.169 2.512) 2.789 3.696 ( -1.871 -1.871 3.520) 4.403 3.777 ( 0.826 -0.047 2.637) 2.764 3.984 ( -11.332 -2.152 5.836) 12.927 4.243 ( -0.384 -0.067 2.221) 2.255 4.347 ( 3.215 0.337 -9.284) 9.830 4.498 ( 3.910 -4.759 -4.196) 7.453 4.626 ( -3.171 5.333 -1.942) 6.502 4.729 ( -2.330 0.041 -1.318) 2.677 4.855 ( 0.465 -3.947 3.483) 5.284 4.865 ( -1.124 -0.651 -2.271) 2.616 4.961 ( 2.710 5.481 7.818) 9.926 5.200 ( 3.974 -2.287 -3.506) 5.772 5.273 ( 3.867 -1.450 9.549) 10.404 5.456 ( 2.046 -2.052 -6.259) 6.897 5.601 ( -1.345 -1.312 7.387) 7.622 5.718 ( -4.501 -3.366 -7.302) 9.215 5.839 ( -3.597 -1.575 4.034) 5.629 6.008 ( 0.105 -2.185 -2.259) 3.144 6.405 ( -8.582 8.534 10.952) 16.322 6.951 ( 5.703 0.152 -18.613) 19.467 10.628 ( 3.033 0.187 9.621) 10.090 10.670 ( -0.882 0.837 -5.607) 5.737 11.039 ( -0.111 -0.449 2.263) 2.310 11.053 ( -0.847 -0.470 -1.064) 1.439 ======================= Grid point 103 (40/65) ======================= q-point: ( 0.50 0.50 0.12) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 1.65e-04 1.65e-04 1.65e-04 1.65e-04 0.00e+00 0.00e+00 Number of triplets: 144 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.231 ( 0.000 -10.423 3.340) 10.945 1.388 ( 0.000 0.358 6.786) 6.796 1.505 ( 0.000 -0.372 4.595) 4.610 1.636 ( 0.000 -1.428 5.118) 5.314 1.912 ( -0.000 0.631 -4.494) 4.538 2.106 ( -0.000 0.823 -2.529) 2.659 2.329 ( 0.000 -1.598 2.038) 2.590 2.758 ( -0.000 0.576 -0.105) 0.586 3.025 ( -0.000 0.752 -1.748) 1.903 3.101 ( -0.000 5.506 -14.671) 15.671 3.615 ( 0.000 -5.605 8.127) 9.872 3.681 ( -0.000 1.299 -1.701) 2.141 3.711 ( 0.000 -3.543 -0.808) 3.634 3.889 ( 0.000 -2.293 3.321) 4.035 4.209 ( 0.000 -2.872 -0.153) 2.876 4.215 ( 0.000 -1.084 -0.309) 1.127 4.389 ( 0.000 4.182 10.614) 11.408 4.454 ( 0.000 1.423 1.594) 2.137 4.508 ( 0.000 -5.080 -2.605) 5.709 4.661 ( 0.000 1.964 2.036) 2.829 4.700 ( 0.000 -1.829 -0.907) 2.041 4.938 ( 0.000 -6.723 2.541) 7.187 5.088 ( -0.000 5.215 -13.037) 14.042 5.309 ( 0.000 -3.305 -1.557) 3.653 5.431 ( 0.000 -0.065 9.825) 9.825 5.707 ( 0.000 -2.502 -0.767) 2.617 5.714 ( -0.000 3.326 -3.591) 4.895 5.846 ( 0.000 -0.572 2.985) 3.040 5.867 ( -0.000 4.459 -10.797) 11.682 6.028 ( -0.000 4.879 -3.942) 6.273 6.267 ( 0.000 8.439 11.100) 13.944 6.291 ( -0.000 0.980 -0.442) 1.075 10.517 ( 0.000 -0.032 1.596) 1.596 10.778 ( -0.000 1.371 -5.136) 5.316 11.049 ( 0.000 -1.254 2.227) 2.556 11.175 ( 0.000 -3.989 -0.522) 4.023 ======================= Grid point 104 (41/65) ======================= q-point: (-0.38 -0.50 0.12) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 1.65e-04 1.65e-04 1.65e-04 1.65e-04 0.00e+00 0.00e+00 Number of triplets: 256 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.167 ( -0.533 -7.147 3.553) 7.999 1.404 ( -2.494 -4.671 -0.059) 5.295 1.469 ( -1.016 -3.007 1.456) 3.492 1.642 ( -4.039 -0.943 7.539) 8.605 1.864 ( -0.430 0.266 -6.723) 6.742 1.991 ( -6.098 -0.498 -4.397) 7.534 2.482 ( 10.501 1.219 5.328) 11.838 2.813 ( 1.782 2.523 4.478) 5.439 3.015 ( -0.854 2.535 -3.680) 4.549 3.086 ( 2.218 6.594 -7.816) 10.464 3.613 ( -3.644 -0.413 4.903) 6.123 3.634 ( -0.574 -4.565 2.831) 5.402 3.727 ( 2.325 -0.173 -1.718) 2.896 3.873 ( -1.694 -1.906 0.678) 2.639 4.194 ( 0.449 -0.836 0.300) 0.995 4.203 ( 1.013 -1.665 -0.995) 2.188 4.413 ( -0.294 -4.815 -2.807) 5.581 4.460 ( -0.656 2.106 2.488) 3.324 4.554 ( 5.087 -1.008 5.095) 7.270 4.691 ( -0.118 0.254 3.783) 3.793 4.721 ( 2.616 1.380 0.390) 2.984 4.901 ( 1.172 -6.077 2.039) 6.516 5.024 ( -1.748 5.088 -11.217) 12.441 5.288 ( -0.289 -0.472 0.458) 0.719 5.412 ( -13.759 -2.383 1.302) 14.024 5.551 ( -4.513 -0.044 0.659) 4.561 5.671 ( -4.680 2.985 -2.814) 6.224 5.844 ( 2.962 0.023 -9.456) 9.909 5.883 ( 2.467 -0.756 1.434) 2.952 6.042 ( -1.632 2.313 -1.108) 3.040 6.405 ( 11.708 1.074 -1.936) 11.916 6.448 ( 1.713 5.575 11.566) 12.953 10.537 ( 0.018 0.135 3.695) 3.697 10.747 ( -0.558 1.933 -6.037) 6.363 11.051 ( -0.281 -1.324 2.276) 2.648 11.129 ( -0.783 -2.401 -1.478) 2.926 ======================= Grid point 105 (42/65) ======================= q-point: (-0.25 -0.50 0.12) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 1.65e-04 1.65e-04 1.65e-04 1.65e-04 0.00e+00 0.00e+00 Number of triplets: 256 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.134 ( -1.258 -2.633 3.739) 4.743 1.232 ( -4.896 -5.289 -6.097) 9.440 1.480 ( 3.436 -5.204 1.470) 6.406 1.591 ( -7.495 0.308 5.238) 9.150 1.821 ( -0.389 -0.672 -1.939) 2.088 1.878 ( -2.817 -0.800 -4.726) 5.560 2.702 ( 10.307 0.259 3.727) 10.963 2.873 ( -2.236 4.952 0.849) 5.499 3.046 ( 3.293 2.931 1.893) 4.798 3.146 ( 1.580 6.864 -4.560) 8.391 3.578 ( -1.280 -0.712 2.002) 2.481 3.623 ( -1.113 -1.272 1.896) 2.540 3.741 ( 0.976 -0.884 0.400) 1.376 3.812 ( -3.137 -0.947 -1.422) 3.572 4.204 ( 3.517 -3.113 -2.631) 5.384 4.210 ( -0.000 0.648 2.128) 2.225 4.361 ( 1.162 -4.473 -1.759) 4.944 4.438 ( -5.296 0.146 -0.069) 5.299 4.652 ( 7.278 -3.780 0.745) 8.235 4.712 ( -0.280 -0.372 3.318) 3.351 4.826 ( 2.762 4.133 4.621) 6.787 4.876 ( -0.152 -3.245 0.736) 3.330 4.995 ( 1.513 4.398 -7.348) 8.696 5.105 ( -15.132 0.320 -1.453) 15.205 5.304 ( -0.131 0.170 3.506) 3.513 5.462 ( -3.859 1.350 -9.522) 10.363 5.661 ( -1.760 -1.857 9.069) 9.423 5.790 ( 0.609 -2.854 -9.589) 10.023 5.921 ( 1.155 -1.797 3.751) 4.317 6.006 ( -2.340 -0.084 -1.972) 3.062 6.582 ( 2.379 4.233 8.453) 9.748 6.603 ( 9.065 1.631 -3.113) 9.723 10.579 ( 0.585 0.172 5.882) 5.914 10.704 ( -1.028 2.068 -6.854) 7.232 11.050 ( -0.390 -1.114 1.956) 2.285 11.085 ( -0.917 -1.115 -1.981) 2.452 ======================= Grid point 106 (43/65) ======================= q-point: (-0.12 -0.50 0.12) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 1.65e-04 1.65e-04 1.65e-04 1.65e-04 0.00e+00 0.00e+00 Number of triplets: 132 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.132 ( 4.404 -2.203 -5.478) 7.366 1.132 ( -4.109 2.712 5.478) 7.366 1.488 ( 5.287 -7.371 -2.817) 9.499 1.488 ( -9.027 0.893 2.817) 9.499 1.808 ( -0.391 -1.681 -3.798) 4.172 1.808 ( -1.260 -1.179 3.798) 4.172 2.869 ( 8.718 -1.121 -0.117) 8.791 2.869 ( -5.330 6.990 0.117) 8.791 3.173 ( 0.492 4.448 -5.476) 7.072 3.173 ( 3.606 2.650 5.476) 7.072 3.601 ( -0.277 1.284 -2.289) 2.639 3.601 ( 1.250 0.402 2.289) 2.639 3.753 ( 0.421 -1.193 -1.215) 1.754 3.753 ( -1.243 -0.232 1.215) 1.754 4.206 ( 4.364 -5.521 -6.022) 9.263 4.206 ( -6.963 1.019 6.022) 9.263 4.326 ( 2.166 -4.954 -8.114) 9.750 4.326 ( -5.373 -0.601 8.114) 9.750 4.715 ( 1.718 -0.644 -1.979) 2.698 4.715 ( -1.416 1.166 1.979) 2.698 4.854 ( -1.768 -0.601 -4.305) 4.692 4.854 ( 0.364 -1.832 4.305) 4.692 5.047 ( 6.071 3.281 -7.023) 9.846 5.047 ( -0.194 6.898 7.023) 9.846 5.351 ( 0.340 -0.809 -9.895) 9.934 5.351 ( -0.871 -0.110 9.895) 9.934 5.672 ( -2.207 -3.748 -8.960) 9.960 5.672 ( -2.142 -3.786 8.960) 9.960 5.933 ( 0.056 -3.545 -6.536) 7.436 5.933 ( -3.098 -1.724 6.536) 7.436 6.699 ( 9.449 -0.851 -14.589) 17.402 6.699 ( -5.461 7.757 14.589) 17.402 10.650 ( -1.130 1.617 -7.252) 7.515 10.650 ( 1.965 -0.171 7.252) 7.515 11.050 ( -0.619 -0.423 -1.810) 1.959 11.050 ( -0.057 -0.748 1.810) 1.959 ======================= Grid point 113 (44/65) ======================= q-point: (-0.38 -0.38 0.12) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 1.65e-04 1.65e-04 1.65e-04 1.65e-04 0.00e+00 0.00e+00 Number of triplets: 144 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.150 ( 0.000 -2.764 3.212) 4.238 1.385 ( 0.000 -6.972 0.917) 7.032 1.393 ( -0.000 -7.505 -6.110) 9.678 1.738 ( 0.000 -0.307 9.605) 9.609 1.799 ( -0.000 0.671 -10.189) 10.211 1.959 ( -0.000 -3.185 -12.943) 13.329 2.496 ( 0.000 3.065 14.922) 15.234 2.886 ( 0.000 3.902 8.553) 9.401 3.063 ( -0.000 9.627 -8.060) 12.556 3.071 ( 0.000 3.422 3.516) 4.906 3.607 ( -0.000 -2.325 -2.641) 3.519 3.664 ( -0.000 0.572 -3.531) 3.577 3.707 ( 0.000 -0.678 6.431) 6.467 3.870 ( -0.000 -1.520 -1.361) 2.040 4.157 ( 0.000 -8.114 0.708) 8.145 4.204 ( 0.000 1.013 3.213) 3.369 4.321 ( -0.000 -3.670 -4.852) 6.084 4.428 ( -0.000 -1.599 -2.719) 3.154 4.592 ( 0.000 -0.214 6.619) 6.623 4.704 ( 0.000 0.774 1.283) 1.498 4.751 ( 0.000 0.559 6.638) 6.662 4.866 ( 0.000 -0.876 0.806) 1.190 4.993 ( -0.000 5.188 -13.031) 14.026 5.301 ( -0.000 1.808 0.952) 2.043 5.536 ( 0.000 -0.861 5.517) 5.584 5.636 ( -0.000 -0.993 -4.107) 4.226 5.711 ( -0.000 -0.586 -12.289) 12.303 5.730 ( 0.000 -0.738 -0.178) 0.759 5.828 ( 0.000 -1.936 0.078) 1.937 6.032 ( -0.000 2.584 -5.524) 6.099 6.254 ( -0.000 -1.432 -3.009) 3.332 6.624 ( 0.000 3.960 18.968) 19.377 10.571 ( 0.000 0.198 4.862) 4.866 10.724 ( -0.000 2.885 -7.423) 7.964 11.057 ( 0.000 -1.481 2.172) 2.629 11.102 ( -0.000 -1.434 -2.367) 2.768 ======================= Grid point 114 (45/65) ======================= q-point: (-0.25 -0.38 0.12) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 1.65e-04 1.65e-04 1.65e-04 1.65e-04 0.00e+00 0.00e+00 Number of triplets: 256 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.124 ( -1.969 -6.093 -3.058) 7.096 1.242 ( -3.119 -1.634 -0.231) 3.529 1.338 ( 3.251 -8.837 -4.486) 10.430 1.701 ( -3.313 1.058 -6.527) 7.396 1.798 ( -0.070 -2.023 -1.320) 2.417 1.836 ( 0.819 -2.220 -4.228) 4.845 2.668 ( 2.773 1.956 13.999) 14.405 2.990 ( 0.156 4.524 6.958) 8.301 3.086 ( -2.159 7.344 1.872) 7.880 3.179 ( 1.133 7.927 1.132) 8.087 3.569 ( 0.121 0.219 -3.129) 3.139 3.634 ( 0.088 0.064 -4.640) 4.641 3.733 ( -0.639 -0.887 2.210) 2.466 3.824 ( -1.455 -0.633 -4.118) 4.413 4.067 ( 2.468 -11.923 -2.108) 12.357 4.253 ( 0.114 0.272 4.736) 4.745 4.282 ( -0.355 1.191 -0.660) 1.407 4.466 ( 6.088 1.210 -1.519) 6.390 4.586 ( -3.423 -2.284 5.252) 6.672 4.718 ( 0.600 -1.325 1.844) 2.348 4.832 ( 3.388 -0.577 3.444) 4.865 4.880 ( -0.707 1.629 2.112) 2.759 4.954 ( 0.941 5.085 -10.826) 11.998 5.319 ( -0.654 1.561 -2.139) 2.728 5.380 ( -16.263 0.601 -1.006) 16.305 5.515 ( -5.830 1.357 -4.437) 7.451 5.656 ( 2.729 -2.580 -5.491) 6.652 5.723 ( 0.108 -4.172 3.718) 5.589 5.856 ( 2.954 -2.644 -0.263) 3.973 6.030 ( 0.244 0.808 -3.210) 3.320 6.302 ( 10.704 -2.376 -6.420) 12.705 6.796 ( -1.060 3.153 19.964) 20.239 10.615 ( 0.427 0.061 5.679) 5.695 10.687 ( -0.810 3.413 -8.810) 9.483 11.056 ( -0.171 -1.335 1.599) 2.090 11.069 ( -0.390 -0.635 -2.738) 2.837 ======================= Grid point 122 (46/65) ======================= q-point: (-0.25 -0.25 0.12) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 1.65e-04 1.65e-04 1.65e-04 1.65e-04 0.00e+00 0.00e+00 Number of triplets: 144 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.022 ( 0.000 -11.789 -7.074) 13.748 1.152 ( 0.000 -12.674 -6.591) 14.286 1.306 ( -0.000 5.797 2.048) 6.149 1.587 ( -0.000 -8.869 -14.830) 17.280 1.709 ( -0.000 0.504 -8.299) 8.315 1.890 ( 0.000 1.726 8.084) 8.267 2.799 ( 0.000 2.102 16.500) 16.634 3.061 ( 0.000 2.042 7.142) 7.428 3.213 ( -0.000 10.245 0.594) 10.263 3.302 ( 0.000 9.414 9.182) 13.150 3.555 ( -0.000 5.213 -5.592) 7.646 3.559 ( -0.000 -3.402 -8.483) 9.139 3.755 ( -0.000 1.379 -0.868) 1.629 3.783 ( -0.000 -0.360 -7.774) 7.783 3.920 ( 0.000 -9.510 -1.844) 9.687 4.292 ( 0.000 -1.879 4.241) 4.638 4.313 ( 0.000 1.129 3.463) 3.643 4.436 ( 0.000 4.464 4.925) 6.647 4.645 ( 0.000 -2.164 5.319) 5.742 4.710 ( -0.000 -0.177 -1.908) 1.917 4.802 ( 0.000 -2.871 3.735) 4.711 4.902 ( -0.000 5.026 -11.387) 12.447 4.922 ( 0.000 0.444 2.497) 2.536 5.302 ( -0.000 -0.603 -8.615) 8.636 5.548 ( -0.000 0.316 -0.923) 0.975 5.564 ( -0.000 1.283 -4.734) 4.905 5.581 ( -0.000 1.006 -4.806) 4.910 5.649 ( 0.000 -4.992 2.233) 5.469 5.820 ( 0.000 -4.807 5.369) 7.206 5.955 ( -0.000 0.284 -8.722) 8.727 6.167 ( 0.000 -3.608 -1.529) 3.918 6.986 ( 0.000 0.712 23.729) 23.740 10.652 ( 0.000 -0.160 5.197) 5.199 10.658 ( -0.000 4.656 -11.394) 12.308 11.046 ( -0.000 -0.286 -2.966) 2.980 11.054 ( 0.000 -1.285 0.894) 1.565 ======================= Grid point 151 (47/65) ======================= q-point: ( 0.25 0.25 0.25) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 1.65e-04 1.65e-04 1.65e-04 1.65e-04 0.00e+00 0.00e+00 Number of triplets: 65 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.879 ( 0.000 -0.000 20.153) 20.153 0.879 ( 0.000 -0.000 20.153) 20.153 1.729 ( 0.000 -0.000 24.335) 24.335 1.734 ( -0.000 0.000 -7.943) 7.943 1.777 ( 0.000 -0.000 2.790) 2.790 1.777 ( 0.000 -0.000 2.790) 2.790 2.747 ( -0.000 0.000 -7.638) 7.638 2.747 ( -0.000 0.000 -7.638) 7.638 3.394 ( -0.000 0.000 -17.677) 17.677 3.394 ( -0.000 0.000 -17.677) 17.677 3.866 ( -0.000 0.000 -2.597) 2.597 3.866 ( -0.000 -0.000 -2.597) 2.597 3.893 ( 0.000 -0.000 2.469) 2.469 3.893 ( 0.000 -0.000 2.469) 2.469 3.962 ( 0.000 -0.000 7.020) 7.020 4.238 ( 0.000 -0.000 6.177) 6.177 4.238 ( 0.000 -0.000 6.177) 6.177 4.504 ( -0.000 0.000 -5.115) 5.115 4.504 ( -0.000 0.000 -3.143) 3.143 4.783 ( -0.000 0.000 -2.422) 2.422 4.783 ( -0.000 0.000 -2.422) 2.422 5.017 ( 0.000 -0.000 7.699) 7.699 5.017 ( 0.000 -0.000 7.699) 7.699 5.285 ( -0.000 0.000 -8.718) 8.718 5.454 ( 0.000 -0.000 9.771) 9.771 5.605 ( 0.000 -0.000 4.776) 4.776 5.605 ( 0.000 -0.000 4.776) 4.776 5.747 ( -0.000 0.000 -5.305) 5.305 5.747 ( -0.000 0.000 -5.305) 5.305 5.903 ( 0.000 0.000 0.235) 0.235 5.903 ( 0.000 -0.000 0.235) 0.235 5.930 ( 0.000 -0.000 6.514) 6.514 10.552 ( -0.000 0.000 -3.247) 3.247 10.881 ( -0.000 0.000 -5.081) 5.081 11.044 ( 0.000 -0.000 1.372) 1.372 11.482 ( -0.000 0.000 -2.271) 2.271 ======================= Grid point 152 (48/65) ======================= q-point: ( 0.38 0.25 0.25) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 1.65e-04 1.65e-04 1.65e-04 1.65e-04 0.00e+00 0.00e+00 Number of triplets: 144 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.023 ( 1.285 0.742 18.664) 18.723 1.129 ( 6.100 3.522 17.757) 19.103 1.665 ( -2.418 -1.396 -3.169) 4.223 1.719 ( -4.191 -2.420 2.003) 5.237 1.828 ( 0.108 0.062 2.671) 2.674 1.913 ( 2.021 1.167 15.508) 15.682 2.577 ( -4.756 -2.746 -7.730) 9.482 2.800 ( 4.849 2.799 -6.184) 8.342 3.193 ( -3.673 -2.120 -17.477) 17.984 3.263 ( 0.349 0.202 -18.618) 18.623 3.786 ( -3.234 -1.867 2.481) 4.483 3.830 ( -4.683 -2.704 -1.538) 5.622 3.836 ( -2.380 -1.374 2.153) 3.491 3.922 ( -0.005 -0.003 1.409) 1.409 4.113 ( 5.210 3.008 5.535) 8.175 4.213 ( -4.897 -2.828 8.638) 10.325 4.319 ( 0.163 0.094 5.336) 5.339 4.436 ( -2.388 -1.379 -4.496) 5.274 4.458 ( -1.241 -0.716 2.264) 2.679 4.764 ( 0.931 0.537 -2.395) 2.625 4.814 ( 3.615 2.087 -3.698) 5.576 5.019 ( -2.873 -1.659 4.689) 5.744 5.113 ( 1.819 1.050 6.534) 6.864 5.215 ( -0.544 -0.314 -6.581) 6.610 5.547 ( 1.651 0.953 8.567) 8.776 5.550 ( -5.966 -3.445 3.975) 7.954 5.679 ( -0.660 -0.381 -6.422) 6.467 5.704 ( 2.504 1.446 6.606) 7.211 5.753 ( -7.314 -4.223 -1.967) 8.672 5.828 ( 6.113 3.529 -4.280) 8.255 5.982 ( 6.826 3.941 -4.763) 9.210 6.161 ( 12.806 7.394 4.584) 15.482 10.530 ( -0.160 -0.092 -2.164) 2.172 10.836 ( -0.348 -0.201 -5.441) 5.456 11.053 ( -0.414 -0.239 2.076) 2.130 11.400 ( -5.057 -2.920 -1.235) 5.969 ======================= Grid point 153 (49/65) ======================= q-point: ( 0.50 0.25 0.25) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 1.65e-04 1.65e-04 1.65e-04 1.65e-04 0.00e+00 0.00e+00 Number of triplets: 150 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.202 ( 2.881 1.663 15.967) 16.310 1.346 ( 2.444 1.411 11.140) 11.492 1.580 ( -5.051 -2.916 2.271) 6.258 1.618 ( -6.421 -3.707 1.358) 7.537 1.825 ( -1.517 -0.876 0.845) 1.945 1.977 ( -3.321 -1.917 2.768) 4.729 2.518 ( 4.508 2.603 -1.208) 5.344 2.858 ( 4.038 2.331 -4.746) 6.653 3.046 ( 0.516 0.298 -9.502) 9.521 3.138 ( 1.547 0.893 -19.942) 20.022 3.684 ( -7.040 -4.064 -0.257) 8.133 3.747 ( -2.512 -1.451 3.846) 4.817 3.822 ( -2.009 -1.160 3.771) 4.427 3.909 ( -1.381 -0.798 -1.225) 2.011 4.187 ( -1.680 -0.970 8.791) 9.002 4.248 ( 3.188 1.840 4.711) 5.979 4.331 ( -3.566 -2.059 4.111) 5.819 4.351 ( -1.348 -0.778 -2.589) 3.021 4.482 ( 0.953 0.550 2.422) 2.661 4.769 ( 0.672 0.388 -1.768) 1.930 4.865 ( 3.036 1.753 -4.153) 5.435 4.965 ( -1.284 -0.741 -3.821) 4.099 5.163 ( -3.921 -2.264 1.482) 4.764 5.213 ( 3.019 1.743 6.775) 7.619 5.393 ( -9.106 -5.257 1.788) 10.666 5.600 ( -1.752 -1.012 -7.868) 8.124 5.630 ( -2.272 -1.312 -0.662) 2.706 5.635 ( 1.266 0.731 6.185) 6.355 5.806 ( 0.113 0.065 9.456) 9.457 5.891 ( 3.161 1.825 -1.764) 4.053 6.115 ( 8.853 5.111 -9.874) 14.212 6.498 ( 14.878 8.590 1.451) 17.241 10.514 ( -0.327 -0.189 -0.555) 0.671 10.787 ( -0.367 -0.212 -5.249) 5.266 11.056 ( -0.869 -0.502 2.422) 2.622 11.276 ( -5.269 -3.042 -0.275) 6.090 ======================= Grid point 154 (50/65) ======================= q-point: ( 0.62 0.25 0.25) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 1.65e-04 1.65e-04 1.65e-04 1.65e-04 0.00e+00 0.00e+00 Number of triplets: 144 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.378 ( -3.390 -1.957 1.534) 4.205 1.382 ( 3.225 1.862 12.921) 13.447 1.441 ( -10.045 -5.800 0.332) 11.604 1.474 ( -7.535 -4.350 6.674) 10.965 1.778 ( -2.860 -1.651 0.091) 3.304 1.912 ( -1.381 -0.797 -0.158) 1.602 2.708 ( 10.707 6.181 1.121) 12.414 2.921 ( 3.726 2.151 0.465) 4.327 3.028 ( 2.560 1.478 -21.276) 21.480 3.066 ( 5.864 3.385 -6.566) 9.432 3.545 ( -6.455 -3.727 4.288) 8.599 3.732 ( -2.047 -1.182 5.226) 5.736 3.787 ( -3.062 -1.768 2.895) 4.570 3.829 ( -3.925 -2.266 -5.391) 7.043 4.230 ( -7.102 -4.100 5.856) 10.077 4.271 ( 4.906 2.833 0.953) 5.745 4.326 ( 0.379 0.219 5.293) 5.311 4.345 ( 0.390 0.225 -1.851) 1.905 4.539 ( 2.042 1.179 6.024) 6.469 4.760 ( -0.266 -0.154 -1.722) 1.749 4.856 ( -0.564 -0.325 -6.486) 6.518 4.934 ( -0.324 -0.187 -3.220) 3.242 5.006 ( -6.522 -3.765 -4.186) 8.616 5.281 ( -3.403 -1.965 4.494) 5.969 5.345 ( 3.690 2.130 7.695) 8.796 5.536 ( -1.287 -0.743 -0.874) 1.724 5.584 ( -0.927 -0.535 -2.009) 2.276 5.698 ( -0.078 -0.045 6.230) 6.231 5.836 ( -1.559 -0.900 6.524) 6.767 5.961 ( 3.272 1.889 -2.475) 4.517 6.192 ( 3.765 2.174 -6.567) 7.876 6.805 ( 13.256 7.653 -3.606) 15.725 10.511 ( -0.313 -0.181 2.121) 2.151 10.741 ( -0.304 -0.176 -5.129) 5.141 11.052 ( -1.129 -0.652 2.383) 2.717 11.173 ( -3.866 -2.232 -0.513) 4.493 ======================= Grid point 155 (51/65) ======================= q-point: (-0.25 0.25 0.25) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 1.65e-04 1.65e-04 1.65e-04 1.65e-04 0.00e+00 0.00e+00 Number of triplets: 150 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.210 ( -9.411 -5.433 -0.027) 10.867 1.300 ( -3.150 -1.819 -0.397) 3.659 1.329 ( -9.724 -5.614 7.108) 13.289 1.545 ( 2.230 1.287 11.040) 11.337 1.711 ( -4.664 -2.693 4.975) 7.332 1.904 ( 1.062 0.613 -3.471) 3.681 2.885 ( 3.091 1.784 -14.109) 14.553 2.999 ( 10.417 6.014 -6.097) 13.486 3.017 ( 4.134 2.387 -0.349) 4.786 3.176 ( 8.116 4.686 -6.164) 11.217 3.486 ( -2.363 -1.364 6.785) 7.313 3.657 ( -6.427 -3.711 -2.806) 7.934 3.750 ( -1.277 -0.737 5.643) 5.833 3.751 ( -1.623 -0.937 2.025) 2.759 4.101 ( -10.395 -6.001 8.733) 14.844 4.325 ( 0.880 0.508 -5.819) 5.907 4.336 ( -0.136 -0.079 -1.658) 1.665 4.376 ( 4.524 2.612 -3.228) 6.141 4.669 ( 2.336 1.349 10.321) 10.668 4.736 ( -3.318 -1.915 -6.362) 7.426 4.753 ( 1.298 0.749 1.659) 2.236 4.877 ( -1.986 -1.146 -1.930) 2.997 4.940 ( 1.288 0.744 -6.939) 7.097 5.268 ( -1.259 -0.727 5.128) 5.330 5.475 ( 2.821 1.629 6.967) 7.691 5.523 ( -1.253 -0.723 4.778) 4.992 5.566 ( 0.196 0.113 -0.807) 0.838 5.709 ( -2.639 -1.524 4.586) 5.506 5.876 ( 0.712 0.411 6.482) 6.534 5.951 ( -0.966 -0.558 -7.655) 7.736 6.198 ( -0.549 -0.317 0.045) 0.635 7.001 ( 9.141 5.278 -11.809) 15.839 10.543 ( 0.608 0.351 6.562) 6.600 10.696 ( -0.238 -0.137 -5.212) 5.220 11.044 ( -1.043 -0.602 2.210) 2.516 11.099 ( -2.353 -1.358 -0.929) 2.871 ======================= Grid point 160 (52/65) ======================= q-point: ( 0.38 0.38 0.25) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 1.65e-04 1.65e-04 1.65e-04 1.65e-04 0.00e+00 0.00e+00 Number of triplets: 148 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.190 ( 0.000 2.911 17.466) 17.706 1.246 ( 0.000 4.255 18.459) 18.943 1.656 ( 0.000 -4.303 2.598) 5.027 1.713 ( 0.000 -5.681 1.171) 5.800 1.867 ( -0.000 2.415 1.069) 2.641 2.011 ( 0.000 1.802 9.370) 9.541 2.525 ( -0.000 -6.044 -6.334) 8.755 2.741 ( -0.000 4.055 -5.825) 7.097 3.071 ( -0.000 -1.071 -17.248) 17.281 3.109 ( -0.000 0.998 -20.078) 20.103 3.775 ( 0.000 -5.844 3.201) 6.663 3.811 ( 0.000 -4.506 -0.128) 4.508 3.898 ( 0.000 -3.013 0.083) 3.015 3.916 ( 0.000 -0.699 2.929) 3.011 4.141 ( 0.000 4.294 5.394) 6.894 4.318 ( 0.000 -2.161 9.340) 9.587 4.333 ( 0.000 -3.675 6.533) 7.495 4.410 ( -0.000 -1.633 -3.541) 3.899 4.511 ( 0.000 1.969 4.582) 4.987 4.718 ( -0.000 -3.085 -3.793) 4.889 4.750 ( -0.000 0.991 -2.014) 2.244 5.077 ( -0.000 -1.315 -9.064) 9.159 5.082 ( 0.000 -2.543 6.452) 6.935 5.241 ( 0.000 5.564 4.629) 7.237 5.549 ( 0.000 -5.248 1.879) 5.574 5.650 ( -0.000 1.495 -5.951) 6.136 5.659 ( -0.000 4.973 -0.954) 5.063 5.757 ( 0.000 2.844 4.893) 5.659 5.778 ( -0.000 10.764 0.974) 10.808 5.849 ( 0.000 -3.642 0.612) 3.693 5.896 ( -0.000 1.249 -1.969) 2.332 6.124 ( -0.000 7.317 2.231) 7.649 10.520 ( -0.000 -0.149 -0.660) 0.676 10.793 ( -0.000 0.131 -6.172) 6.174 11.072 ( 0.000 -0.734 3.175) 3.258 11.383 ( -0.000 -4.630 -3.038) 5.538 ======================= Grid point 161 (53/65) ======================= q-point: ( 0.50 0.38 0.25) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 1.65e-04 1.65e-04 1.65e-04 1.65e-04 0.00e+00 0.00e+00 Number of triplets: 256 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.331 ( -0.356 2.516 15.849) 16.051 1.419 ( 0.771 0.744 12.239) 12.286 1.607 ( -1.362 -9.089 3.862) 9.969 1.668 ( -3.059 -2.684 4.322) 5.936 1.866 ( -1.825 1.614 -2.112) 3.224 2.037 ( -3.762 -0.603 0.158) 3.814 2.456 ( 3.249 -1.579 -0.749) 3.689 2.769 ( 4.095 1.692 -3.913) 5.912 2.969 ( 0.484 2.218 -11.116) 11.346 2.982 ( 0.663 2.906 -19.120) 19.351 3.718 ( -3.162 -6.169 2.921) 7.522 3.780 ( -0.091 -3.710 3.224) 4.916 3.840 ( -1.169 -3.642 0.849) 3.918 3.922 ( -1.110 -0.499 -0.165) 1.228 4.220 ( 1.300 0.538 1.238) 1.874 4.308 ( -3.242 -2.701 6.516) 7.763 4.332 ( 0.111 -2.065 4.917) 5.334 4.405 ( -1.868 0.606 4.307) 4.734 4.556 ( -2.272 3.506 3.993) 5.779 4.677 ( 3.837 -4.599 -2.016) 6.320 4.789 ( 3.756 0.417 -3.116) 4.898 4.953 ( -2.891 0.669 -10.507) 10.918 5.131 ( 2.691 -4.276 6.072) 7.899 5.339 ( -1.389 5.666 7.889) 9.811 5.497 ( -1.288 -6.379 1.512) 6.681 5.551 ( -2.831 1.040 -7.099) 7.713 5.608 ( -12.187 -2.974 -5.117) 13.548 5.768 ( 5.512 6.004 -5.168) 9.651 5.814 ( -0.555 4.050 3.308) 5.258 5.906 ( -2.116 2.794 6.530) 7.411 6.024 ( 5.980 7.579 0.861) 9.693 6.324 ( 13.453 6.102 -1.313) 14.831 10.519 ( -0.120 -0.115 1.233) 1.244 10.748 ( -0.122 0.487 -6.284) 6.304 11.084 ( -0.630 -1.215 3.691) 3.936 11.293 ( -2.494 -4.376 -2.787) 5.756 ======================= Grid point 162 (54/65) ======================= q-point: ( 0.62 0.38 0.25) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 1.65e-04 1.65e-04 1.65e-04 1.65e-04 0.00e+00 0.00e+00 Number of triplets: 256 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.427 ( -3.430 -5.345 3.627) 7.314 1.468 ( 0.990 0.844 13.322) 13.385 1.483 ( -5.562 -8.926 0.548) 10.532 1.607 ( -6.336 -2.919 6.013) 9.210 1.827 ( -2.162 0.797 -0.498) 2.357 1.933 ( -3.548 -1.198 -2.724) 4.631 2.600 ( 9.863 3.344 3.162) 10.883 2.820 ( 3.238 0.222 -9.279) 9.830 2.910 ( 3.157 5.217 -9.041) 10.905 2.972 ( 2.880 4.371 -7.047) 8.779 3.625 ( -4.552 -4.706 4.897) 8.176 3.771 ( -0.966 -3.858 4.797) 6.231 3.797 ( -0.392 -2.895 -1.617) 3.339 3.863 ( -3.936 -0.631 -1.991) 4.456 4.228 ( 1.172 -0.452 -0.736) 1.456 4.266 ( 0.041 -2.046 -1.331) 2.441 4.381 ( -4.197 -1.808 6.733) 8.137 4.409 ( -1.181 3.098 5.680) 6.577 4.597 ( 0.650 2.931 6.520) 7.178 4.701 ( 3.364 -2.816 -0.930) 4.485 4.798 ( 1.266 -1.363 -5.463) 5.771 4.875 ( 0.690 4.102 -10.155) 10.973 5.138 ( -8.237 -4.603 5.780) 11.065 5.282 ( -4.161 -5.282 3.155) 7.427 5.443 ( 0.741 -7.149 -3.710) 8.089 5.452 ( -1.732 2.165 0.056) 2.773 5.527 ( 2.097 0.975 2.769) 3.608 5.856 ( 4.557 3.095 -8.805) 10.386 5.865 ( -2.898 6.640 5.340) 9.000 5.915 ( -1.638 0.230 4.114) 4.435 6.185 ( 1.177 8.216 4.154) 9.281 6.591 ( 14.857 4.776 -6.268) 16.818 10.536 ( 0.043 0.041 3.782) 3.783 10.704 ( -0.205 0.643 -6.259) 6.295 11.084 ( -1.147 -1.442 3.483) 3.940 11.191 ( -2.782 -3.180 -2.438) 4.878 ======================= Grid point 163 (55/65) ======================= q-point: (-0.25 0.38 0.25) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 1.65e-04 1.65e-04 1.65e-04 1.65e-04 0.00e+00 0.00e+00 Number of triplets: 256 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.262 ( -7.109 -4.999 -4.073) 9.597 1.330 ( -3.590 -9.371 3.890) 10.763 1.483 ( -8.514 -2.533 3.606) 9.587 1.603 ( 2.105 -0.271 11.057) 11.259 1.813 ( -2.452 -0.701 5.719) 6.262 1.869 ( -0.820 -0.195 -4.501) 4.579 2.744 ( 0.807 2.602 -15.239) 15.480 2.841 ( 11.162 3.118 1.552) 11.692 2.992 ( 2.585 5.264 -3.342) 6.750 3.050 ( 6.707 3.610 -2.750) 8.098 3.568 ( -3.413 -1.903 6.249) 7.370 3.687 ( -3.353 -3.004 -4.155) 6.127 3.776 ( -2.229 -1.763 1.300) 3.125 3.802 ( -0.748 -1.220 3.725) 3.990 4.245 ( 0.291 -2.677 -3.318) 4.274 4.249 ( 2.169 0.515 -2.535) 3.376 4.300 ( -7.930 -1.626 4.999) 9.514 4.438 ( -1.758 3.420 1.951) 4.312 4.680 ( -0.852 -2.559 -2.269) 3.525 4.737 ( -0.278 0.536 3.051) 3.111 4.762 ( 3.161 3.117 3.135) 5.435 4.867 ( 1.868 3.088 -8.703) 9.421 4.933 ( -7.884 -1.551 -0.105) 8.036 5.289 ( 0.787 -3.028 5.180) 6.051 5.385 ( 5.402 -13.455 0.979) 14.532 5.458 ( 3.620 -1.422 -0.963) 4.006 5.612 ( -1.047 2.954 8.728) 9.274 5.824 ( -2.458 0.219 -4.542) 5.170 5.898 ( -1.670 2.240 -2.241) 3.582 5.961 ( 0.533 3.549 5.376) 6.464 6.276 ( -3.380 7.378 5.334) 9.711 6.777 ( 11.169 2.855 -12.653) 17.117 10.585 ( 0.995 0.425 6.906) 6.990 10.659 ( -0.247 0.577 -6.134) 6.166 11.074 ( -1.224 -1.280 2.815) 3.326 11.109 ( -2.069 -1.864 -2.159) 3.524 ======================= Grid point 169 (56/65) ======================= q-point: ( 0.50 0.50 0.25) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 1.65e-04 1.65e-04 1.65e-04 1.65e-04 0.00e+00 0.00e+00 Number of triplets: 150 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.454 ( 0.000 0.175 12.266) 12.267 1.475 ( 0.000 -8.326 6.895) 10.810 1.574 ( 0.000 -3.807 4.879) 6.188 1.725 ( 0.000 -2.265 8.958) 9.240 1.852 ( -0.000 0.642 -7.919) 7.945 2.065 ( -0.000 0.443 -4.863) 4.884 2.395 ( 0.000 -2.947 3.852) 4.850 2.734 ( -0.000 2.083 0.213) 2.094 2.874 ( -0.000 5.005 -17.516) 18.217 2.934 ( -0.000 4.918 -6.880) 8.457 3.732 ( 0.000 -4.607 4.114) 6.176 3.749 ( 0.000 -4.086 3.476) 5.365 3.805 ( 0.000 -5.645 0.016) 5.645 3.924 ( -0.000 -0.752 -0.631) 0.982 4.225 ( 0.000 -0.126 1.033) 1.041 4.278 ( 0.000 -4.270 -1.353) 4.479 4.439 ( 0.000 0.246 12.413) 12.416 4.452 ( 0.000 0.330 4.082) 4.095 4.584 ( 0.000 -4.707 -2.604) 5.380 4.639 ( 0.000 2.543 4.551) 5.213 4.726 ( -0.000 -1.065 -1.702) 2.008 4.900 ( -0.000 2.921 -13.272) 13.590 5.108 ( 0.000 -6.021 6.601) 8.935 5.404 ( 0.000 -8.409 -1.038) 8.472 5.459 ( 0.000 4.313 8.059) 9.141 5.599 ( -0.000 4.738 -6.204) 7.806 5.656 ( -0.000 7.213 -12.420) 14.363 5.760 ( 0.000 -3.613 -1.501) 3.912 5.870 ( 0.000 0.209 1.499) 1.513 5.900 ( -0.000 4.705 -2.182) 5.186 6.156 ( 0.000 12.545 13.079) 18.123 6.231 ( -0.000 4.244 -2.779) 5.073 10.535 ( 0.000 0.030 3.012) 3.013 10.707 ( -0.000 1.018 -6.669) 6.746 11.105 ( 0.000 -1.928 4.288) 4.702 11.244 ( -0.000 -4.323 -3.562) 5.601 ======================= Grid point 170 (57/65) ======================= q-point: ( 0.62 0.50 0.25) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 1.65e-04 1.65e-04 1.65e-04 1.65e-04 0.00e+00 0.00e+00 Number of triplets: 256 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.398 ( -0.760 -11.966 4.038) 12.652 1.503 ( -3.990 -4.822 1.921) 6.547 1.552 ( -0.305 -2.418 6.864) 7.284 1.711 ( -4.949 -1.244 0.233) 5.108 1.821 ( 1.876 -0.695 -0.602) 2.089 1.960 ( -4.497 -0.747 -7.143) 8.474 2.512 ( 7.473 1.105 9.055) 11.792 2.765 ( -1.218 4.524 -6.161) 7.740 2.852 ( 3.994 5.470 -3.224) 7.501 2.950 ( 0.615 5.879 -4.649) 7.520 3.687 ( -2.887 -4.076 5.029) 7.088 3.733 ( 0.172 -4.535 -3.370) 5.653 3.781 ( 0.678 -3.368 5.634) 6.599 3.886 ( -2.060 -0.943 -3.215) 3.933 4.220 ( -0.678 -1.123 1.191) 1.772 4.233 ( -0.109 -2.427 -0.949) 2.609 4.459 ( -1.093 -0.637 2.461) 2.767 4.477 ( -1.205 -2.327 0.114) 2.623 4.601 ( 3.423 0.385 7.382) 8.146 4.693 ( -0.052 2.462 4.216) 4.883 4.723 ( 1.506 -1.462 -1.457) 2.555 4.835 ( -0.227 4.884 -11.750) 12.727 5.114 ( 4.404 -11.162 6.269) 13.538 5.340 ( 0.854 -5.039 0.758) 5.167 5.467 ( -16.874 -0.418 -7.126) 18.322 5.468 ( -5.202 0.628 -4.041) 6.617 5.628 ( -0.641 5.331 8.484) 10.040 5.724 ( 5.387 3.970 -10.029) 12.056 5.913 ( 2.022 -0.209 2.259) 3.039 5.970 ( 1.232 3.031 -2.149) 3.915 6.339 ( 10.084 4.001 -3.323) 11.346 6.367 ( 0.262 10.788 9.202) 14.182 10.567 ( 0.222 0.190 4.916) 4.924 10.666 ( -0.143 1.187 -6.808) 6.912 11.110 ( -0.721 -2.301 3.944) 4.622 11.169 ( -1.184 -3.296 -3.400) 4.882 ======================= Grid point 171 (58/65) ======================= q-point: (-0.25 -0.50 0.25) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 1.65e-04 1.65e-04 1.65e-04 1.65e-04 0.00e+00 0.00e+00 Number of triplets: 134 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.304 ( -8.080 -6.413 -4.651) 11.315 1.304 ( -1.514 -10.204 4.651) 11.315 1.597 ( -5.155 -0.250 -3.840) 6.433 1.597 ( 2.361 -4.590 3.840) 6.433 1.853 ( -1.913 -0.292 -4.598) 4.988 1.853 ( 0.704 -1.802 4.598) 4.988 2.727 ( -2.907 7.552 -7.492) 11.028 2.727 ( 7.994 1.258 7.492) 11.028 2.992 ( 1.290 6.438 -3.723) 7.548 2.992 ( 4.930 4.336 3.723) 7.548 3.648 ( -0.916 -3.769 -5.657) 6.859 3.648 ( -2.806 -2.678 5.657) 6.859 3.804 ( -2.667 -0.774 -4.411) 5.213 3.804 ( 0.664 -2.697 4.411) 5.213 4.214 ( -0.181 -0.105 -0.689) 0.720 4.214 ( -0.001 -0.209 0.689) 0.720 4.438 ( 1.078 -3.140 -3.610) 4.905 4.438 ( -3.258 -0.636 3.610) 4.905 4.700 ( 0.928 0.807 -4.904) 5.056 4.700 ( 0.235 1.208 4.904) 5.056 4.807 ( 1.245 4.278 -9.897) 10.853 4.807 ( 3.082 3.217 9.897) 10.853 5.113 ( -9.732 -6.219 -5.587) 12.830 5.113 ( -0.520 -11.538 5.587) 12.830 5.366 ( -1.625 0.436 -7.601) 7.785 5.366 ( 1.190 -1.189 7.601) 7.785 5.736 ( 2.636 0.409 -10.610) 10.940 5.736 ( -0.963 2.487 10.610) 10.940 5.967 ( -0.917 1.462 -2.533) 3.065 5.967 ( 1.724 -0.063 2.533) 3.065 6.510 ( 12.364 1.654 -11.003) 16.633 6.510 ( -4.749 11.534 11.003) 16.633 10.623 ( -0.239 1.001 -6.637) 6.716 10.623 ( 0.987 0.294 6.637) 6.716 11.099 ( -1.288 -1.990 -2.852) 3.709 11.099 ( -1.079 -2.110 2.852) 3.709 ======================= Grid point 179 (59/65) ======================= q-point: (-0.38 -0.38 0.25) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 1.65e-04 1.65e-04 1.65e-04 1.65e-04 0.00e+00 0.00e+00 Number of triplets: 148 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.323 ( 0.000 -10.771 4.241) 11.576 1.503 ( 0.000 -7.324 -3.187) 7.988 1.529 ( 0.000 -6.099 3.922) 7.251 1.694 ( -0.000 1.094 -12.752) 12.799 1.825 ( 0.000 -1.722 8.102) 8.283 1.911 ( -0.000 -1.756 -11.863) 11.992 2.567 ( 0.000 2.209 17.228) 17.369 2.809 ( -0.000 9.935 -8.865) 13.315 2.868 ( 0.000 4.290 7.567) 8.698 2.982 ( -0.000 6.618 -1.838) 6.869 3.650 ( -0.000 -4.990 -4.174) 6.506 3.710 ( 0.000 -4.531 3.917) 5.990 3.786 ( 0.000 -2.606 4.398) 5.113 3.863 ( -0.000 -1.093 -4.977) 5.096 4.217 ( 0.000 -0.426 1.844) 1.893 4.243 ( 0.000 -0.044 3.103) 3.103 4.406 ( -0.000 -7.274 -5.177) 8.928 4.434 ( -0.000 -1.704 -3.462) 3.859 4.666 ( 0.000 0.049 10.857) 10.857 4.712 ( 0.000 -0.210 1.859) 1.871 4.760 ( 0.000 2.954 6.481) 7.122 4.791 ( -0.000 5.316 -12.956) 14.004 4.987 ( 0.000 -11.136 1.401) 11.224 5.310 ( 0.000 -1.806 1.390) 2.278 5.509 ( -0.000 2.684 -5.225) 5.874 5.589 ( -0.000 3.217 -8.828) 9.396 5.656 ( -0.000 -2.835 -4.344) 5.187 5.751 ( 0.000 3.276 8.766) 9.358 5.834 ( -0.000 0.462 -4.162) 4.187 5.945 ( -0.000 1.685 -2.580) 3.081 6.224 ( -0.000 1.887 -4.550) 4.926 6.595 ( 0.000 11.607 13.769) 18.009 10.607 ( 0.000 0.225 5.770) 5.774 10.627 ( -0.000 1.337 -7.085) 7.210 11.120 ( 0.000 -2.839 3.456) 4.472 11.123 ( -0.000 -2.653 -3.406) 4.318 ======================= Grid point 226 (60/65) ======================= q-point: ( 0.38 0.38 0.38) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 1.65e-04 1.65e-04 1.65e-04 1.65e-04 0.00e+00 0.00e+00 Number of triplets: 60 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.328 ( 0.000 -0.000 18.969) 18.969 1.328 ( 0.000 -0.000 18.969) 18.969 1.722 ( 0.000 -0.000 7.185) 7.185 1.816 ( -0.000 0.000 -0.404) 0.404 1.816 ( -0.000 -0.000 -0.404) 0.404 2.048 ( 0.000 -0.000 3.959) 3.959 2.602 ( -0.000 0.000 -4.243) 4.243 2.602 ( -0.000 -0.000 -4.243) 4.243 2.940 ( -0.000 0.000 -19.428) 19.428 2.940 ( -0.000 0.000 -19.428) 19.428 3.859 ( 0.000 -0.000 1.477) 1.477 3.859 ( 0.000 -0.000 1.477) 1.477 3.929 ( 0.000 0.000 0.211) 0.211 3.929 ( 0.000 -0.000 0.211) 0.211 4.143 ( 0.000 -0.000 7.740) 7.740 4.397 ( -0.000 0.000 -4.563) 4.563 4.422 ( 0.000 -0.000 8.788) 8.788 4.422 ( 0.000 -0.000 8.788) 8.788 4.543 ( 0.000 -0.000 6.789) 6.789 4.711 ( -0.000 0.000 -3.858) 3.858 4.711 ( -0.000 0.000 -3.858) 3.858 5.053 ( -0.000 0.000 -11.601) 11.601 5.174 ( 0.000 -0.000 6.499) 6.499 5.174 ( 0.000 -0.000 6.499) 6.499 5.552 ( -0.000 0.000 -9.509) 9.509 5.552 ( -0.000 0.000 -9.509) 9.509 5.674 ( 0.000 -0.000 9.762) 9.762 5.742 ( 0.000 -0.000 5.792) 5.792 5.742 ( 0.000 -0.000 5.792) 5.792 5.912 ( -0.000 0.000 -0.596) 0.596 5.912 ( 0.000 -0.000 -0.596) 0.596 5.994 ( -0.000 0.000 -1.280) 1.280 10.522 ( 0.000 -0.000 0.892) 0.892 10.742 ( -0.000 0.000 -6.842) 6.842 11.110 ( 0.000 -0.000 4.644) 4.644 11.392 ( -0.000 0.000 -5.610) 5.610 ======================= Grid point 227 (61/65) ======================= q-point: ( 0.50 0.38 0.38) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 1.65e-04 1.65e-04 1.65e-04 1.65e-04 0.00e+00 0.00e+00 Number of triplets: 148 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.441 ( -0.499 -0.288 17.669) 17.678 1.502 ( 1.035 0.598 13.874) 13.926 1.740 ( -3.727 -2.152 -1.167) 4.459 1.758 ( -2.912 -1.681 7.390) 8.119 1.826 ( 0.273 0.158 -1.916) 1.942 2.043 ( -1.761 -1.017 -3.036) 3.654 2.489 ( -1.979 -1.142 1.064) 2.520 2.695 ( 5.426 3.133 -1.696) 6.491 2.796 ( 0.387 0.223 -19.449) 19.454 2.844 ( 2.383 1.376 -12.100) 12.408 3.825 ( -4.034 -2.329 1.829) 5.004 3.854 ( -1.598 -0.923 3.287) 3.769 3.891 ( -1.897 -1.095 0.108) 2.193 3.918 ( -1.398 -0.807 -1.666) 2.320 4.226 ( 1.854 1.070 4.154) 4.673 4.342 ( -1.792 -1.035 -3.996) 4.500 4.445 ( -3.670 -2.119 11.547) 12.300 4.472 ( -1.501 -0.867 7.160) 7.366 4.559 ( -1.948 -1.124 4.790) 5.292 4.712 ( 2.785 1.608 -5.229) 6.139 4.713 ( 1.970 1.138 -1.504) 2.727 4.905 ( -3.850 -2.223 -10.613) 11.507 5.250 ( 2.169 1.252 6.290) 6.770 5.267 ( 2.169 1.252 7.483) 7.891 5.449 ( -0.478 -0.276 -9.695) 9.710 5.600 ( 7.881 4.550 -9.346) 13.044 5.658 ( -10.761 -6.213 1.341) 12.498 5.713 ( 0.043 0.025 5.248) 5.249 5.746 ( -4.683 -2.704 1.545) 5.624 5.914 ( 3.663 2.115 7.634) 8.727 5.951 ( 3.511 2.027 -0.135) 4.056 6.169 ( 12.461 7.194 -3.899) 14.907 10.535 ( 0.010 0.006 2.730) 2.730 10.693 ( 0.178 0.103 -6.727) 6.730 11.137 ( -1.051 -0.607 5.274) 5.412 11.317 ( -2.559 -1.477 -5.519) 6.260 ======================= Grid point 228 (62/65) ======================= q-point: ( 0.62 0.38 0.38) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 1.65e-04 1.65e-04 1.65e-04 1.65e-04 0.00e+00 0.00e+00 Number of triplets: 144 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.523 ( -5.795 -3.346 3.292) 7.457 1.566 ( 0.307 0.177 15.375) 15.379 1.625 ( -5.868 -3.388 -0.812) 6.825 1.675 ( -4.465 -2.578 -3.665) 6.325 1.855 ( -0.662 -0.382 8.815) 8.848 1.931 ( -3.555 -2.052 -6.216) 7.449 2.576 ( 6.077 3.509 7.360) 10.169 2.669 ( 1.197 0.691 -18.716) 18.767 2.825 ( 6.186 3.571 2.179) 7.468 2.843 ( 3.821 2.206 -7.949) 9.091 3.732 ( -5.370 -3.101 2.929) 6.858 3.836 ( -3.238 -1.870 -3.753) 5.298 3.853 ( -1.825 -1.054 3.980) 4.503 3.853 ( -1.663 -0.960 -1.438) 2.399 4.245 ( -1.428 -0.825 0.942) 1.900 4.276 ( -1.367 -0.789 -2.986) 3.378 4.443 ( -2.719 -1.570 6.597) 7.306 4.468 ( -3.323 -1.918 5.796) 6.951 4.617 ( 2.852 1.647 9.299) 9.865 4.729 ( 0.141 0.081 -1.148) 1.160 4.730 ( 2.977 1.719 -10.108) 10.676 4.771 ( -1.025 -0.592 -7.354) 7.449 5.236 ( -8.115 -4.685 -1.407) 9.475 5.390 ( 3.227 1.863 8.416) 9.204 5.406 ( -7.342 -4.239 -1.193) 8.561 5.457 ( 3.799 2.193 2.013) 4.826 5.693 ( -3.308 -1.910 3.852) 5.425 5.707 ( 7.510 4.336 -9.834) 13.111 5.767 ( 1.367 0.790 4.984) 5.228 5.935 ( -0.450 -0.260 0.367) 0.636 6.112 ( 4.760 2.748 6.273) 8.340 6.415 ( 13.293 7.675 -8.410) 17.503 10.567 ( 0.326 0.188 4.933) 4.947 10.648 ( 0.242 0.140 -6.340) 6.346 11.141 ( -2.014 -1.163 4.782) 5.318 11.213 ( -3.133 -1.809 -4.556) 5.817 ======================= Grid point 235 (63/65) ======================= q-point: ( 0.50 0.50 0.38) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 1.65e-04 1.65e-04 1.65e-04 1.65e-04 0.00e+00 0.00e+00 Number of triplets: 144 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.567 ( 0.000 -1.033 14.935) 14.971 1.604 ( 0.000 -0.107 11.667) 11.667 1.700 ( 0.000 -5.493 -3.404) 6.463 1.774 ( -0.000 0.230 -10.223) 10.226 1.852 ( 0.000 -2.355 11.526) 11.764 2.017 ( -0.000 -0.267 -7.473) 7.478 2.496 ( 0.000 -3.808 5.520) 6.706 2.677 ( -0.000 1.411 -15.490) 15.554 2.679 ( -0.000 4.363 1.901) 4.759 2.771 ( -0.000 5.299 -8.513) 10.027 3.846 ( 0.000 -3.844 1.834) 4.259 3.853 ( 0.000 -3.856 3.439) 5.166 3.883 ( 0.000 -2.829 -1.134) 3.048 3.921 ( -0.000 -0.159 -1.915) 1.921 4.249 ( 0.000 -0.146 4.285) 4.288 4.315 ( -0.000 -1.348 -3.844) 4.074 4.518 ( 0.000 -2.565 6.308) 6.809 4.537 ( 0.000 -1.105 9.184) 9.250 4.613 ( -0.000 -1.213 -2.924) 3.166 4.671 ( -0.000 2.707 -5.594) 6.215 4.677 ( 0.000 -1.499 7.313) 7.465 4.827 ( -0.000 -3.281 -10.799) 11.287 5.238 ( 0.000 -2.424 7.618) 7.994 5.393 ( 0.000 8.213 8.030) 11.486 5.443 ( -0.000 5.330 -9.766) 11.126 5.459 ( -0.000 3.299 -9.220) 9.792 5.615 ( 0.000 -11.887 3.275) 12.330 5.817 ( -0.000 -3.792 -2.710) 4.661 5.827 ( -0.000 -0.790 -3.800) 3.882 5.880 ( 0.000 2.009 4.079) 4.547 6.004 ( 0.000 12.069 9.966) 15.652 6.087 ( -0.000 7.655 -5.112) 9.205 10.561 ( 0.000 0.108 4.247) 4.249 10.644 ( -0.000 0.404 -6.393) 6.406 11.179 ( 0.000 -1.573 5.971) 6.175 11.273 ( -0.000 -2.392 -6.109) 6.560 ======================= Grid point 236 (64/65) ======================= q-point: (-0.38 -0.50 -0.62) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 1.65e-04 1.65e-04 1.65e-04 1.65e-04 0.00e+00 0.00e+00 Number of triplets: 132 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.603 ( -1.980 -6.062 -4.212) 7.642 1.603 ( -4.260 -4.745 4.212) 7.642 1.665 ( -1.922 -0.455 -11.673) 11.839 1.665 ( 0.567 -1.892 11.673) 11.839 1.913 ( -3.035 -1.006 -9.735) 10.247 1.913 ( 0.647 -3.131 9.735) 10.247 2.579 ( -1.726 3.845 -12.471) 13.164 2.579 ( 4.193 0.428 12.471) 13.164 2.792 ( 1.124 6.002 -4.935) 7.851 2.792 ( 4.636 3.974 4.935) 7.851 3.798 ( -1.099 -4.859 -3.236) 5.940 3.798 ( -3.659 -3.381 3.236) 5.940 3.875 ( -2.411 -0.829 -3.560) 4.379 3.875 ( 0.487 -2.502 3.560) 4.379 4.263 ( -1.204 -1.621 -2.619) 3.307 4.263 ( -0.802 -1.853 2.619) 3.307 4.514 ( -2.484 -2.145 -1.521) 3.617 4.514 ( -0.616 -3.224 1.521) 3.617 4.647 ( -0.104 2.663 -6.553) 7.074 4.647 ( 2.358 1.242 6.553) 7.074 4.730 ( -0.892 -0.121 -3.355) 3.474 4.730 ( 0.341 -0.833 3.355) 3.474 5.321 ( -4.825 2.271 -9.915) 11.258 5.321 ( 4.379 -3.043 9.915) 11.258 5.519 ( -1.373 -3.678 -5.966) 7.142 5.519 ( -2.499 -3.029 5.966) 7.142 5.571 ( -0.062 1.805 -6.378) 6.629 5.571 ( 1.594 0.849 6.378) 6.629 5.913 ( 3.420 0.523 -3.269) 4.760 5.913 ( -1.257 3.223 3.269) 4.760 6.201 ( 10.680 5.952 -8.796) 15.062 6.201 ( -0.185 12.225 8.796) 15.062 10.603 ( 0.059 0.448 -5.767) 5.785 10.603 ( 0.359 0.275 5.767) 5.785 11.192 ( -1.422 -2.405 -5.318) 6.007 11.192 ( -1.372 -2.434 5.318) 6.007 ======================= Grid point 307 (65/65) ======================= q-point: (-0.50 -0.50 -0.50) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 1.65e-04 1.65e-04 1.65e-04 1.65e-04 0.00e+00 0.00e+00 Number of triplets: 35 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.690 ( -0.000 0.000 -11.618) 11.618 1.690 ( -0.000 0.000 -11.618) 11.618 1.690 ( 0.000 -0.000 11.618) 11.618 1.690 ( 0.000 -0.000 11.618) 11.618 1.956 ( -0.000 0.000 -10.082) 10.082 1.956 ( 0.000 -0.000 10.082) 10.082 2.620 ( -0.000 0.000 -7.356) 7.356 2.620 ( -0.000 0.000 -7.356) 7.356 2.620 ( 0.000 -0.000 7.356) 7.356 2.620 ( 0.000 -0.000 7.356) 7.356 3.905 ( -0.000 0.000 -2.035) 2.035 3.905 ( -0.000 0.000 -2.035) 2.035 3.905 ( 0.000 -0.000 2.035) 2.035 3.905 ( 0.000 -0.000 2.035) 2.035 4.287 ( -0.000 0.000 -5.323) 5.323 4.287 ( 0.000 -0.000 5.323) 5.323 4.599 ( -0.000 0.000 -6.408) 6.408 4.599 ( -0.000 0.000 -6.408) 6.408 4.599 ( 0.000 -0.000 6.408) 6.408 4.599 ( 0.000 -0.000 6.408) 6.408 4.776 ( -0.000 0.000 -12.330) 12.330 4.776 ( 0.000 -0.000 12.330) 12.330 5.339 ( -0.000 0.000 -8.524) 8.524 5.339 ( -0.000 0.000 -8.524) 8.524 5.339 ( 0.000 -0.000 8.524) 8.524 5.339 ( 0.000 -0.000 8.524) 8.524 5.859 ( -0.000 0.000 -4.019) 4.019 5.859 ( -0.000 0.000 -4.019) 4.019 5.859 ( 0.000 0.000 4.019) 4.019 5.859 ( 0.000 -0.000 4.019) 4.019 5.882 ( -0.000 0.000 -7.946) 7.946 5.882 ( 0.000 -0.000 7.946) 7.946 10.596 ( -0.000 0.000 -5.410) 5.410 10.596 ( 0.000 -0.000 5.410) 5.410 11.245 ( -0.000 0.000 -6.814) 6.814 11.245 ( 0.000 -0.000 6.814) 6.814 =================== 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 3/18432 10.0 893.337 893.337 1335.280 0.000 -0.000 -0.000 3/18432 20.0 214.090 214.090 376.397 0.000 -0.000 -0.000 3/18432 30.0 67.520 67.520 115.389 0.000 -0.000 -0.000 3/18432 40.0 28.687 28.687 48.047 0.000 -0.000 -0.000 3/18432 50.0 15.764 15.764 26.355 0.000 -0.000 -0.000 3/18432 60.0 10.290 10.290 17.314 0.000 -0.000 -0.000 3/18432 70.0 7.499 7.499 12.732 0.000 -0.000 -0.000 3/18432 80.0 5.872 5.872 10.060 0.000 -0.000 -0.000 3/18432 90.0 4.826 4.826 8.336 0.000 -0.000 -0.000 3/18432 100.0 4.102 4.102 7.137 0.000 -0.000 -0.000 3/18432 110.0 3.573 3.573 6.256 0.000 -0.000 -0.000 3/18432 120.0 3.171 3.171 5.580 0.000 -0.000 -0.000 3/18432 130.0 2.853 2.853 5.044 0.000 -0.000 -0.000 3/18432 140.0 2.596 2.596 4.608 0.000 -0.000 -0.000 3/18432 150.0 2.384 2.384 4.245 0.000 -0.000 -0.000 3/18432 160.0 2.205 2.205 3.939 0.000 -0.000 -0.000 3/18432 170.0 2.053 2.053 3.675 0.000 -0.000 -0.000 3/18432 180.0 1.921 1.921 3.447 0.000 -0.000 -0.000 3/18432 190.0 1.806 1.806 3.246 0.000 -0.000 -0.000 3/18432 200.0 1.704 1.704 3.068 0.000 -0.000 -0.000 3/18432 210.0 1.614 1.614 2.910 0.000 -0.000 -0.000 3/18432 220.0 1.533 1.533 2.768 0.000 -0.000 -0.000 3/18432 230.0 1.460 1.460 2.639 0.000 -0.000 -0.000 3/18432 240.0 1.394 1.394 2.522 0.000 -0.000 -0.000 3/18432 250.0 1.334 1.334 2.416 0.000 -0.000 -0.000 3/18432 260.0 1.279 1.279 2.318 0.000 -0.000 -0.000 3/18432 270.0 1.228 1.228 2.228 0.000 -0.000 -0.000 3/18432 280.0 1.181 1.181 2.145 0.000 -0.000 -0.000 3/18432 290.0 1.138 1.138 2.068 0.000 -0.000 -0.000 3/18432 300.0 1.098 1.098 1.996 0.000 -0.000 -0.000 3/18432 310.0 1.061 1.061 1.930 0.000 -0.000 -0.000 3/18432 320.0 1.026 1.026 1.867 0.000 -0.000 -0.000 3/18432 330.0 0.994 0.994 1.809 0.000 -0.000 -0.000 3/18432 340.0 0.963 0.963 1.754 0.000 -0.000 -0.000 3/18432 350.0 0.935 0.935 1.703 0.000 -0.000 -0.000 3/18432 360.0 0.908 0.908 1.654 0.000 -0.000 -0.000 3/18432 370.0 0.882 0.882 1.608 0.000 -0.000 -0.000 3/18432 380.0 0.858 0.858 1.565 0.000 -0.000 -0.000 3/18432 390.0 0.836 0.836 1.524 0.000 -0.000 -0.000 3/18432 400.0 0.814 0.814 1.485 0.000 -0.000 -0.000 3/18432 410.0 0.794 0.794 1.448 0.000 -0.000 -0.000 3/18432 420.0 0.774 0.774 1.413 0.000 -0.000 -0.000 3/18432 430.0 0.756 0.756 1.380 0.000 -0.000 -0.000 3/18432 440.0 0.738 0.738 1.348 0.000 -0.000 -0.000 3/18432 450.0 0.721 0.721 1.318 0.000 -0.000 -0.000 3/18432 460.0 0.705 0.705 1.289 0.000 -0.000 -0.000 3/18432 470.0 0.690 0.690 1.261 0.000 -0.000 -0.000 3/18432 480.0 0.675 0.675 1.234 0.000 -0.000 -0.000 3/18432 490.0 0.661 0.661 1.209 0.000 -0.000 -0.000 3/18432 500.0 0.648 0.648 1.184 0.000 -0.000 -0.000 3/18432 510.0 0.635 0.635 1.161 0.000 -0.000 -0.000 3/18432 520.0 0.622 0.622 1.138 0.000 -0.000 -0.000 3/18432 530.0 0.611 0.611 1.116 0.000 -0.000 -0.000 3/18432 540.0 0.599 0.599 1.096 0.000 -0.000 -0.000 3/18432 550.0 0.588 0.588 1.075 0.000 -0.000 -0.000 3/18432 560.0 0.577 0.577 1.056 0.000 -0.000 -0.000 3/18432 570.0 0.567 0.567 1.037 0.000 -0.000 -0.000 3/18432 580.0 0.557 0.557 1.019 0.000 -0.000 -0.000 3/18432 590.0 0.548 0.548 1.002 0.000 -0.000 -0.000 3/18432 600.0 0.538 0.538 0.985 0.000 -0.000 -0.000 3/18432 610.0 0.529 0.529 0.969 0.000 -0.000 -0.000 3/18432 620.0 0.521 0.521 0.953 0.000 -0.000 -0.000 3/18432 630.0 0.512 0.512 0.938 0.000 -0.000 -0.000 3/18432 640.0 0.504 0.504 0.923 0.000 -0.000 -0.000 3/18432 650.0 0.496 0.496 0.909 0.000 -0.000 -0.000 3/18432 660.0 0.489 0.489 0.895 0.000 -0.000 -0.000 3/18432 670.0 0.481 0.481 0.881 0.000 -0.000 -0.000 3/18432 680.0 0.474 0.474 0.868 0.000 -0.000 -0.000 3/18432 690.0 0.467 0.467 0.856 0.000 -0.000 -0.000 3/18432 700.0 0.461 0.461 0.843 0.000 -0.000 -0.000 3/18432 710.0 0.454 0.454 0.831 0.000 -0.000 -0.000 3/18432 720.0 0.448 0.448 0.820 0.000 -0.000 -0.000 3/18432 730.0 0.442 0.442 0.809 0.000 -0.000 -0.000 3/18432 740.0 0.436 0.436 0.798 0.000 -0.000 -0.000 3/18432 750.0 0.430 0.430 0.787 0.000 -0.000 -0.000 3/18432 760.0 0.424 0.424 0.776 0.000 -0.000 -0.000 3/18432 770.0 0.418 0.418 0.766 0.000 -0.000 -0.000 3/18432 780.0 0.413 0.413 0.756 0.000 -0.000 -0.000 3/18432 790.0 0.408 0.408 0.747 0.000 -0.000 -0.000 3/18432 800.0 0.403 0.403 0.737 0.000 -0.000 -0.000 3/18432 810.0 0.398 0.398 0.728 0.000 -0.000 -0.000 3/18432 820.0 0.393 0.393 0.719 0.000 -0.000 -0.000 3/18432 830.0 0.388 0.388 0.711 0.000 -0.000 -0.000 3/18432 840.0 0.383 0.383 0.702 0.000 -0.000 -0.000 3/18432 850.0 0.379 0.379 0.694 0.000 -0.000 -0.000 3/18432 860.0 0.374 0.374 0.686 0.000 -0.000 -0.000 3/18432 870.0 0.370 0.370 0.678 0.000 -0.000 -0.000 3/18432 880.0 0.366 0.366 0.670 0.000 -0.000 -0.000 3/18432 890.0 0.362 0.362 0.663 0.000 -0.000 -0.000 3/18432 900.0 0.358 0.358 0.655 0.000 -0.000 -0.000 3/18432 910.0 0.354 0.354 0.648 0.000 -0.000 -0.000 3/18432 920.0 0.350 0.350 0.641 0.000 -0.000 -0.000 3/18432 930.0 0.346 0.346 0.634 0.000 -0.000 -0.000 3/18432 940.0 0.342 0.342 0.627 0.000 -0.000 -0.000 3/18432 950.0 0.339 0.339 0.621 0.000 -0.000 -0.000 3/18432 960.0 0.335 0.335 0.614 0.000 -0.000 -0.000 3/18432 970.0 0.332 0.332 0.608 0.000 -0.000 -0.000 3/18432 980.0 0.328 0.328 0.602 0.000 -0.000 -0.000 3/18432 990.0 0.325 0.325 0.596 0.000 -0.000 -0.000 3/18432 1000.0 0.322 0.322 0.590 0.000 -0.000 -0.000 3/18432 Thermal conductivity related properties were written into "kappa-m888.hdf5". Summary of calculation was written in "phono3py.yaml". -------------------------[time 2026-01-08 01:36:30]------------------------- _ ___ _ __ __| | / _ \ '_ \ / _` | | __/ | | | (_| | \___|_| |_|\__,_|