----------------------------- ------- calculate fc2 ------- ----------------------------- _ _ __ | |__ ___ _ __ ___ _ __ _ _ | '_ \| '_ \ / _ \| '_ \ / _ \ | '_ \| | | | | |_) | | | | (_) | | | | (_) || |_) | |_| | | .__/|_| |_|\___/|_| |_|\___(_) .__/ \__, | |_| |_| |___/ 2.47.1 -------------------------[time 2026-01-08 07:03:49]------------------------- 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 1 4] Primitive matrix: [1. 0. 0.] [0. 1. 0.] [0. 0. 1.] Spacegroup: Pnnm (58) Number of symmetry operations in supercell: 64 ------------------------------ primitive cell ------------------------------ Lattice vectors: a 6.772093439999999 0.000000000000000 0.000000000000000 b 0.000000000000000 16.184442460000000 0.000000000000000 c 0.000000000000000 0.000000000000000 4.280688600000000 Atomic positions (fractional): *1 P 0.74177714445757 0.33334060456528 0.50000000000000 30.974 *2 P 0.25952558885738 0.93184833546297 0.50000000000000 30.974 3 P 0.24047441114262 0.43184833546297 0.00000000000000 30.974 4 P 0.75952558885738 0.56815166453703 0.00000000000000 30.974 5 P 0.74047441114262 0.06815166453703 0.50000000000000 30.974 6 P 0.75822285554243 0.83334060456528 0.00000000000000 30.974 7 P 0.25822285554243 0.66665939543472 0.50000000000000 30.974 8 P 0.24177714445757 0.16665939543472 0.00000000000000 30.974 *9 Sr 0.50000000000000 0.50000000000000 0.50000000000000 87.620 *10 Sr 0.29161675569452 0.80138259564570 0.00000000000000 87.620 11 Sr 0.20838324430548 0.30138259564570 0.50000000000000 87.620 12 Sr 0.79161675569452 0.69861740435430 0.50000000000000 87.620 13 Sr 0.70838324430548 0.19861740435430 0.00000000000000 87.620 14 Sr 0.00000000000000 0.00000000000000 0.00000000000000 87.620 *15 In 0.36421007331081 0.08567391977602 0.50000000000000 114.818 16 In 0.13578992668919 0.58567391977603 0.00000000000000 114.818 17 In 0.86421007331081 0.41432608022397 0.00000000000000 114.818 18 In 0.63578992668919 0.91432608022397 0.50000000000000 114.818 -------------------------------- unit cell --------------------------------- Lattice vectors: a 6.772093439999999 0.000000000000000 0.000000000000000 b 0.000000000000000 16.184442460000000 0.000000000000000 c 0.000000000000000 0.000000000000000 4.280688600000000 Atomic positions (fractional): *1 P 0.74177714445757 0.33334060456528 0.50000000000000 30.974 > 1 *2 P 0.25952558885738 0.93184833546297 0.50000000000000 30.974 > 2 3 P 0.24047441114262 0.43184833546297 0.00000000000000 30.974 > 3 4 P 0.75952558885738 0.56815166453703 0.00000000000000 30.974 > 4 5 P 0.74047441114262 0.06815166453703 0.50000000000000 30.974 > 5 6 P 0.75822285554243 0.83334060456528 0.00000000000000 30.974 > 6 7 P 0.25822285554243 0.66665939543472 0.50000000000000 30.974 > 7 8 P 0.24177714445757 0.16665939543472 0.00000000000000 30.974 > 8 *9 Sr 0.50000000000000 0.50000000000000 0.50000000000000 87.620 > 9 *10 Sr 0.29161675569452 0.80138259564570 0.00000000000000 87.620 > 10 11 Sr 0.20838324430548 0.30138259564570 0.50000000000000 87.620 > 11 12 Sr 0.79161675569452 0.69861740435430 0.50000000000000 87.620 > 12 13 Sr 0.70838324430548 0.19861740435430 0.00000000000000 87.620 > 13 14 Sr 0.00000000000000 0.00000000000000 0.00000000000000 87.620 > 14 *15 In 0.36421007331081 0.08567391977602 0.50000000000000 114.818 > 15 16 In 0.13578992668919 0.58567391977603 0.00000000000000 114.818 > 16 17 In 0.86421007331081 0.41432608022397 0.00000000000000 114.818 > 17 18 In 0.63578992668919 0.91432608022397 0.50000000000000 114.818 > 18 -------------------------------- super cell -------------------------------- Lattice vectors: a 13.544186879999998 0.000000000000000 0.000000000000000 b 0.000000000000000 16.184442460000000 0.000000000000000 c 0.000000000000000 0.000000000000000 17.122754400000002 Atomic positions (fractional): *1 P 0.37088857222879 0.33334060456528 0.12500000000000 30.974 > 1 2 P 0.87088857222879 0.33334060456528 0.12500000000000 30.974 > 1 3 P 0.37088857222879 0.33334060456528 0.37500000000000 30.974 > 1 4 P 0.87088857222879 0.33334060456528 0.37500000000000 30.974 > 1 5 P 0.37088857222879 0.33334060456528 0.62500000000000 30.974 > 1 6 P 0.87088857222879 0.33334060456528 0.62500000000000 30.974 > 1 7 P 0.37088857222879 0.33334060456528 0.87500000000000 30.974 > 1 8 P 0.87088857222879 0.33334060456528 0.87500000000000 30.974 > 1 *9 P 0.12976279442869 0.93184833546297 0.12500000000000 30.974 > 2 10 P 0.62976279442869 0.93184833546297 0.12500000000000 30.974 > 2 11 P 0.12976279442869 0.93184833546297 0.37500000000000 30.974 > 2 12 P 0.62976279442869 0.93184833546297 0.37500000000000 30.974 > 2 13 P 0.12976279442869 0.93184833546297 0.62500000000000 30.974 > 2 14 P 0.62976279442869 0.93184833546297 0.62500000000000 30.974 > 2 15 P 0.12976279442869 0.93184833546297 0.87500000000000 30.974 > 2 16 P 0.62976279442869 0.93184833546297 0.87500000000000 30.974 > 2 17 P 0.12023720557131 0.43184833546297 0.00000000000000 30.974 > 3 18 P 0.62023720557131 0.43184833546297 0.00000000000000 30.974 > 3 19 P 0.12023720557131 0.43184833546297 0.25000000000000 30.974 > 3 20 P 0.62023720557131 0.43184833546297 0.25000000000000 30.974 > 3 21 P 0.12023720557131 0.43184833546297 0.50000000000000 30.974 > 3 22 P 0.62023720557131 0.43184833546297 0.50000000000000 30.974 > 3 23 P 0.12023720557131 0.43184833546297 0.75000000000000 30.974 > 3 24 P 0.62023720557131 0.43184833546297 0.75000000000000 30.974 > 3 25 P 0.37976279442869 0.56815166453703 0.00000000000000 30.974 > 4 26 P 0.87976279442869 0.56815166453703 0.00000000000000 30.974 > 4 27 P 0.37976279442869 0.56815166453703 0.25000000000000 30.974 > 4 28 P 0.87976279442869 0.56815166453703 0.25000000000000 30.974 > 4 29 P 0.37976279442869 0.56815166453703 0.50000000000000 30.974 > 4 30 P 0.87976279442869 0.56815166453703 0.50000000000000 30.974 > 4 31 P 0.37976279442869 0.56815166453703 0.75000000000000 30.974 > 4 32 P 0.87976279442869 0.56815166453703 0.75000000000000 30.974 > 4 33 P 0.37023720557131 0.06815166453703 0.12500000000000 30.974 > 5 34 P 0.87023720557131 0.06815166453703 0.12500000000000 30.974 > 5 35 P 0.37023720557131 0.06815166453703 0.37500000000000 30.974 > 5 36 P 0.87023720557131 0.06815166453703 0.37500000000000 30.974 > 5 37 P 0.37023720557131 0.06815166453703 0.62500000000000 30.974 > 5 38 P 0.87023720557131 0.06815166453703 0.62500000000000 30.974 > 5 39 P 0.37023720557131 0.06815166453703 0.87500000000000 30.974 > 5 40 P 0.87023720557131 0.06815166453703 0.87500000000000 30.974 > 5 41 P 0.37911142777121 0.83334060456528 0.00000000000000 30.974 > 6 42 P 0.87911142777121 0.83334060456528 0.00000000000000 30.974 > 6 43 P 0.37911142777121 0.83334060456528 0.25000000000000 30.974 > 6 44 P 0.87911142777121 0.83334060456528 0.25000000000000 30.974 > 6 45 P 0.37911142777121 0.83334060456528 0.50000000000000 30.974 > 6 46 P 0.87911142777121 0.83334060456528 0.50000000000000 30.974 > 6 47 P 0.37911142777121 0.83334060456528 0.75000000000000 30.974 > 6 48 P 0.87911142777121 0.83334060456528 0.75000000000000 30.974 > 6 49 P 0.12911142777122 0.66665939543472 0.12500000000000 30.974 > 7 50 P 0.62911142777121 0.66665939543472 0.12500000000000 30.974 > 7 51 P 0.12911142777122 0.66665939543472 0.37500000000000 30.974 > 7 52 P 0.62911142777121 0.66665939543472 0.37500000000000 30.974 > 7 53 P 0.12911142777122 0.66665939543472 0.62500000000000 30.974 > 7 54 P 0.62911142777121 0.66665939543472 0.62500000000000 30.974 > 7 55 P 0.12911142777122 0.66665939543472 0.87500000000000 30.974 > 7 56 P 0.62911142777121 0.66665939543472 0.87500000000000 30.974 > 7 57 P 0.12088857222879 0.16665939543472 0.00000000000000 30.974 > 8 58 P 0.62088857222879 0.16665939543472 0.00000000000000 30.974 > 8 59 P 0.12088857222879 0.16665939543472 0.25000000000000 30.974 > 8 60 P 0.62088857222879 0.16665939543472 0.25000000000000 30.974 > 8 61 P 0.12088857222879 0.16665939543472 0.50000000000000 30.974 > 8 62 P 0.62088857222879 0.16665939543472 0.50000000000000 30.974 > 8 63 P 0.12088857222879 0.16665939543472 0.75000000000000 30.974 > 8 64 P 0.62088857222879 0.16665939543472 0.75000000000000 30.974 > 8 *65 Sr 0.25000000000000 0.50000000000000 0.12500000000000 87.620 > 9 66 Sr 0.75000000000000 0.50000000000000 0.12500000000000 87.620 > 9 67 Sr 0.25000000000000 0.50000000000000 0.37500000000000 87.620 > 9 68 Sr 0.75000000000000 0.50000000000000 0.37500000000000 87.620 > 9 69 Sr 0.25000000000000 0.50000000000000 0.62500000000000 87.620 > 9 70 Sr 0.75000000000000 0.50000000000000 0.62500000000000 87.620 > 9 71 Sr 0.25000000000000 0.50000000000000 0.87500000000000 87.620 > 9 72 Sr 0.75000000000000 0.50000000000000 0.87500000000000 87.620 > 9 *73 Sr 0.14580837784726 0.80138259564570 0.00000000000000 87.620 > 10 74 Sr 0.64580837784726 0.80138259564570 0.00000000000000 87.620 > 10 75 Sr 0.14580837784726 0.80138259564570 0.25000000000000 87.620 > 10 76 Sr 0.64580837784726 0.80138259564570 0.25000000000000 87.620 > 10 77 Sr 0.14580837784726 0.80138259564570 0.50000000000000 87.620 > 10 78 Sr 0.64580837784726 0.80138259564570 0.50000000000000 87.620 > 10 79 Sr 0.14580837784726 0.80138259564570 0.75000000000000 87.620 > 10 80 Sr 0.64580837784726 0.80138259564570 0.75000000000000 87.620 > 10 81 Sr 0.10419162215274 0.30138259564570 0.12500000000000 87.620 > 11 82 Sr 0.60419162215274 0.30138259564570 0.12500000000000 87.620 > 11 83 Sr 0.10419162215274 0.30138259564570 0.37500000000000 87.620 > 11 84 Sr 0.60419162215274 0.30138259564570 0.37500000000000 87.620 > 11 85 Sr 0.10419162215274 0.30138259564570 0.62500000000000 87.620 > 11 86 Sr 0.60419162215274 0.30138259564570 0.62500000000000 87.620 > 11 87 Sr 0.10419162215274 0.30138259564570 0.87500000000000 87.620 > 11 88 Sr 0.60419162215274 0.30138259564570 0.87500000000000 87.620 > 11 89 Sr 0.39580837784726 0.69861740435430 0.12500000000000 87.620 > 12 90 Sr 0.89580837784726 0.69861740435430 0.12500000000000 87.620 > 12 91 Sr 0.39580837784726 0.69861740435430 0.37500000000000 87.620 > 12 92 Sr 0.89580837784726 0.69861740435430 0.37500000000000 87.620 > 12 93 Sr 0.39580837784726 0.69861740435430 0.62500000000000 87.620 > 12 94 Sr 0.89580837784726 0.69861740435430 0.62500000000000 87.620 > 12 95 Sr 0.39580837784726 0.69861740435430 0.87500000000000 87.620 > 12 96 Sr 0.89580837784726 0.69861740435430 0.87500000000000 87.620 > 12 97 Sr 0.35419162215274 0.19861740435430 0.00000000000000 87.620 > 13 98 Sr 0.85419162215274 0.19861740435430 0.00000000000000 87.620 > 13 99 Sr 0.35419162215274 0.19861740435430 0.25000000000000 87.620 > 13 100 Sr 0.85419162215274 0.19861740435430 0.25000000000000 87.620 > 13 101 Sr 0.35419162215274 0.19861740435430 0.50000000000000 87.620 > 13 102 Sr 0.85419162215274 0.19861740435430 0.50000000000000 87.620 > 13 103 Sr 0.35419162215274 0.19861740435430 0.75000000000000 87.620 > 13 104 Sr 0.85419162215274 0.19861740435430 0.75000000000000 87.620 > 13 105 Sr 0.00000000000000 0.00000000000000 0.00000000000000 87.620 > 14 106 Sr 0.50000000000000 0.00000000000000 0.00000000000000 87.620 > 14 107 Sr 0.00000000000000 0.00000000000000 0.25000000000000 87.620 > 14 108 Sr 0.50000000000000 0.00000000000000 0.25000000000000 87.620 > 14 109 Sr 0.00000000000000 0.00000000000000 0.50000000000000 87.620 > 14 110 Sr 0.50000000000000 0.00000000000000 0.50000000000000 87.620 > 14 111 Sr 0.00000000000000 0.00000000000000 0.75000000000000 87.620 > 14 112 Sr 0.50000000000000 0.00000000000000 0.75000000000000 87.620 > 14 *113 In 0.18210503665540 0.08567391977602 0.12500000000000 114.818 > 15 114 In 0.68210503665540 0.08567391977602 0.12500000000000 114.818 > 15 115 In 0.18210503665540 0.08567391977602 0.37500000000000 114.818 > 15 116 In 0.68210503665540 0.08567391977602 0.37500000000000 114.818 > 15 117 In 0.18210503665540 0.08567391977602 0.62500000000000 114.818 > 15 118 In 0.68210503665540 0.08567391977602 0.62500000000000 114.818 > 15 119 In 0.18210503665540 0.08567391977602 0.87500000000000 114.818 > 15 120 In 0.68210503665540 0.08567391977602 0.87500000000000 114.818 > 15 121 In 0.06789496334460 0.58567391977603 0.00000000000000 114.818 > 16 122 In 0.56789496334460 0.58567391977603 0.00000000000000 114.818 > 16 123 In 0.06789496334460 0.58567391977603 0.25000000000000 114.818 > 16 124 In 0.56789496334460 0.58567391977603 0.25000000000000 114.818 > 16 125 In 0.06789496334460 0.58567391977603 0.50000000000000 114.818 > 16 126 In 0.56789496334460 0.58567391977603 0.50000000000000 114.818 > 16 127 In 0.06789496334460 0.58567391977603 0.75000000000000 114.818 > 16 128 In 0.56789496334460 0.58567391977603 0.75000000000000 114.818 > 16 129 In 0.43210503665540 0.41432608022397 0.00000000000000 114.818 > 17 130 In 0.93210503665540 0.41432608022397 0.00000000000000 114.818 > 17 131 In 0.43210503665540 0.41432608022397 0.25000000000000 114.818 > 17 132 In 0.93210503665540 0.41432608022397 0.25000000000000 114.818 > 17 133 In 0.43210503665540 0.41432608022397 0.50000000000000 114.818 > 17 134 In 0.93210503665540 0.41432608022397 0.50000000000000 114.818 > 17 135 In 0.43210503665540 0.41432608022397 0.75000000000000 114.818 > 17 136 In 0.93210503665540 0.41432608022397 0.75000000000000 114.818 > 17 137 In 0.31789496334460 0.91432608022397 0.12500000000000 114.818 > 18 138 In 0.81789496334460 0.91432608022397 0.12500000000000 114.818 > 18 139 In 0.31789496334460 0.91432608022397 0.37500000000000 114.818 > 18 140 In 0.81789496334460 0.91432608022397 0.37500000000000 114.818 > 18 141 In 0.31789496334460 0.91432608022397 0.62500000000000 114.818 > 18 142 In 0.81789496334460 0.91432608022397 0.62500000000000 114.818 > 18 143 In 0.31789496334460 0.91432608022397 0.87500000000000 114.818 > 18 144 In 0.81789496334460 0.91432608022397 0.87500000000000 114.818 > 18 ---------------------------------------------------------------------------- NAC parameters were read from "phonopy_mlp_eval_fc2_dataset.yaml.xz". --------------------------- Dielectric constant ---------------------------- 16.9602032 0.0000000 0.0000000 0.0000000 15.6567772 0.0000000 0.0000000 0.0000000 19.9537553 -------------------------- Born effective charges -------------------------- 1 P -2.3921325 -0.3101287 0.0000000 -0.1753504 -3.2339786 0.0000000 0.0000000 0.0000000 -4.5232794 2 P -3.4123810 -0.0189921 0.0000000 0.3957456 -3.5857368 0.0000000 0.0000000 0.0000000 -1.8142877 3 P -3.4123810 0.0189921 0.0000000 -0.3957456 -3.5857368 0.0000000 0.0000000 0.0000000 -1.8142877 4 P -3.4123810 0.0189921 0.0000000 -0.3957456 -3.5857368 0.0000000 0.0000000 0.0000000 -1.8142877 5 P -3.4123810 -0.0189921 0.0000000 0.3957456 -3.5857368 0.0000000 0.0000000 0.0000000 -1.8142877 6 P -2.3921325 0.3101287 0.0000000 0.1753504 -3.2339786 0.0000000 0.0000000 0.0000000 -4.5232794 7 P -2.3921325 -0.3101287 0.0000000 -0.1753504 -3.2339786 0.0000000 0.0000000 0.0000000 -4.5232794 8 P -2.3921325 0.3101287 0.0000000 0.1753504 -3.2339786 0.0000000 0.0000000 0.0000000 -4.5232794 9 Sr 3.2892832 0.0964731 0.0000000 0.0379165 1.5476845 0.0000000 0.0000000 0.0000000 1.8821084 10 Sr 1.9546076 0.5425144 0.0000000 0.1484920 3.6971125 0.0000000 0.0000000 0.0000000 2.2786805 11 Sr 1.9546076 -0.5425144 0.0000000 -0.1484920 3.6971125 0.0000000 0.0000000 0.0000000 2.2786805 12 Sr 1.9546076 -0.5425144 0.0000000 -0.1484920 3.6971125 0.0000000 0.0000000 0.0000000 2.2786805 13 Sr 1.9546076 0.5425144 0.0000000 0.1484920 3.6971125 0.0000000 0.0000000 0.0000000 2.2786805 14 Sr 3.2892832 -0.0964731 0.0000000 -0.0379165 1.5476845 0.0000000 0.0000000 0.0000000 1.8821084 15 In 2.2052643 -0.1800695 0.0000000 -0.4079257 2.3487607 0.0000000 0.0000000 0.0000000 3.1178325 16 In 2.2052643 0.1800695 0.0000000 0.4079257 2.3487607 0.0000000 0.0000000 0.0000000 3.1178325 17 In 2.2052643 0.1800695 0.0000000 0.4079257 2.3487607 0.0000000 0.0000000 0.0000000 3.1178325 18 In 2.2052643 -0.1800695 0.0000000 -0.4079257 2.3487607 0.0000000 0.0000000 0.0000000 3.1178325 ---------------------------------------------------------------------------- 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: 12204/12204 Construct permutation basis matrix. Finding block diagonal structure in projector. Using scipy connected_components. Rank of projector: 1612 Number of blocks in projector: 1612 Finding block diagonal structure in projector. Using scipy connected_components. Number of blocks in projector (Sum rule): 6 --- Eigsh_solver_block: 1 / 6 --- Block_size: 408 Use standard eigh solver. --- Eigsh_solver_block: 2 / 6 --- Block_size: 242 Use standard eigh solver. --- Eigsh_solver_block: 3 / 6 --- Block_size: 242 Use standard eigh solver. --- Eigsh_solver_block: 4 / 6 --- Block_size: 240 Use standard eigh solver. --- Eigsh_solver_block: 5 / 6 --- Block_size: 240 Use standard eigh solver. --- Eigsh_solver_block: 6 / 6 --- Block_size: 240 Use standard eigh solver. Tree of FC basis block matrices: - (1612, 1587), data: False |-- (240, 235), data: True |-- (240, 235), data: True |-- (240, 235), data: True |-- (242, 242), data: True |-- (242, 242), data: True |-- (408, 398), data: True ----- Solver_atoms: 1 -- 144 / 144 Time (Solver_compr_matrix_reshape): 0.004 Solver_block: 100 / 320 - Time: 3.189 Solver_block: 200 / 320 - Time: 3.299 Solver_block: 300 / 320 - Time: 3.233 Solver_block: 320 / 320 - Time: 0.767 Solver: Calculate X.T @ X and X.T @ y (disp @ compr @ eigvecs).T @ (disp @ compr @ eigvecs): 10.575 --------------------------------- Symfc end -------------------------------- Max drift of force constants: 0.00000000 (xx) 0.00000000 (xx) Permutation basis: 432/432 Permutation basis: 12204/12204 Construct permutation basis matrix. Finding block diagonal structure in projector. Using scipy connected_components. Rank of projector: 1612 Number of blocks in projector: 1612 Finding block diagonal structure in projector. Using scipy connected_components. Number of blocks in projector (Sum rule): 6 --- Eigsh_solver_block: 1 / 6 --- Block_size: 408 Use standard eigh solver. --- Eigsh_solver_block: 2 / 6 --- Block_size: 242 Use standard eigh solver. --- Eigsh_solver_block: 3 / 6 --- Block_size: 242 Use standard eigh solver. --- Eigsh_solver_block: 4 / 6 --- Block_size: 240 Use standard eigh solver. --- Eigsh_solver_block: 5 / 6 --- Block_size: 240 Use standard eigh solver. --- Eigsh_solver_block: 6 / 6 --- Block_size: 240 Use standard eigh solver. Tree of FC basis block matrices: - (1612, 1587), data: False |-- (240, 235), data: True |-- (240, 235), data: True |-- (240, 235), data: True |-- (242, 242), data: True |-- (242, 242), data: True |-- (408, 398), 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 07:04:25]------------------------- _ ___ _ __ __| | / _ \ '_ \ / _` | | __/ | | | (_| | \___|_| |_|\__,_| ---------------------------- ------ calculate fc3 ------- ---------------------------- _ _____ _ __ | |__ ___ _ __ ___|___ / _ __ _ _ | '_ \| '_ \ / _ \| '_ \ / _ \ |_ \| '_ \| | | | | |_) | | | | (_) | | | | (_) |__) | |_) | |_| | | .__/|_| |_|\___/|_| |_|\___/____/| .__/ \__, | |_| |_| |___/ 3.23.0 -------------------------[time 2026-01-08 07:04:26]------------------------- 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 1 4] Primitive matrix: [1. 0. 0.] [0. 1. 0.] [0. 0. 1.] Spacegroup: Pnnm (58) ------------------------------ primitive cell ------------------------------ Lattice vectors: a 6.772093439999999 0.000000000000000 0.000000000000000 b 0.000000000000000 16.184442460000000 0.000000000000000 c 0.000000000000000 0.000000000000000 4.280688600000000 Atomic positions (fractional): 1 P 0.74177714445757 0.33334060456528 0.50000000000000 30.974 2 P 0.25952558885738 0.93184833546297 0.50000000000000 30.974 3 P 0.24047441114262 0.43184833546297 0.00000000000000 30.974 4 P 0.75952558885738 0.56815166453703 0.00000000000000 30.974 5 P 0.74047441114262 0.06815166453703 0.50000000000000 30.974 6 P 0.75822285554243 0.83334060456528 0.00000000000000 30.974 7 P 0.25822285554243 0.66665939543472 0.50000000000000 30.974 8 P 0.24177714445757 0.16665939543472 0.00000000000000 30.974 9 Sr 0.50000000000000 0.50000000000000 0.50000000000000 87.620 10 Sr 0.29161675569452 0.80138259564570 0.00000000000000 87.620 11 Sr 0.20838324430548 0.30138259564570 0.50000000000000 87.620 12 Sr 0.79161675569452 0.69861740435430 0.50000000000000 87.620 13 Sr 0.70838324430548 0.19861740435430 0.00000000000000 87.620 14 Sr 0.00000000000000 0.00000000000000 0.00000000000000 87.620 15 In 0.36421007331081 0.08567391977602 0.50000000000000 114.818 16 In 0.13578992668919 0.58567391977603 0.00000000000000 114.818 17 In 0.86421007331081 0.41432608022397 0.00000000000000 114.818 18 In 0.63578992668919 0.91432608022397 0.50000000000000 114.818 -------------------------------- supercell --------------------------------- Lattice vectors: a 13.544186879999998 0.000000000000000 0.000000000000000 b 0.000000000000000 16.184442460000000 0.000000000000000 c 0.000000000000000 0.000000000000000 17.122754400000002 Atomic positions (fractional): 1 P 0.37088857222879 0.33334060456528 0.12500000000000 30.974 > 1 2 P 0.87088857222879 0.33334060456528 0.12500000000000 30.974 > 1 3 P 0.37088857222879 0.33334060456528 0.37500000000000 30.974 > 1 4 P 0.87088857222879 0.33334060456528 0.37500000000000 30.974 > 1 5 P 0.37088857222879 0.33334060456528 0.62500000000000 30.974 > 1 6 P 0.87088857222879 0.33334060456528 0.62500000000000 30.974 > 1 7 P 0.37088857222879 0.33334060456528 0.87500000000000 30.974 > 1 8 P 0.87088857222879 0.33334060456528 0.87500000000000 30.974 > 1 9 P 0.12976279442869 0.93184833546297 0.12500000000000 30.974 > 9 10 P 0.62976279442869 0.93184833546297 0.12500000000000 30.974 > 9 11 P 0.12976279442869 0.93184833546297 0.37500000000000 30.974 > 9 12 P 0.62976279442869 0.93184833546297 0.37500000000000 30.974 > 9 13 P 0.12976279442869 0.93184833546297 0.62500000000000 30.974 > 9 14 P 0.62976279442869 0.93184833546297 0.62500000000000 30.974 > 9 15 P 0.12976279442869 0.93184833546297 0.87500000000000 30.974 > 9 16 P 0.62976279442869 0.93184833546297 0.87500000000000 30.974 > 9 17 P 0.12023720557131 0.43184833546297 0.00000000000000 30.974 > 17 18 P 0.62023720557131 0.43184833546297 0.00000000000000 30.974 > 17 19 P 0.12023720557131 0.43184833546297 0.25000000000000 30.974 > 17 20 P 0.62023720557131 0.43184833546297 0.25000000000000 30.974 > 17 21 P 0.12023720557131 0.43184833546297 0.50000000000000 30.974 > 17 22 P 0.62023720557131 0.43184833546297 0.50000000000000 30.974 > 17 23 P 0.12023720557131 0.43184833546297 0.75000000000000 30.974 > 17 24 P 0.62023720557131 0.43184833546297 0.75000000000000 30.974 > 17 25 P 0.37976279442869 0.56815166453703 0.00000000000000 30.974 > 25 26 P 0.87976279442869 0.56815166453703 0.00000000000000 30.974 > 25 27 P 0.37976279442869 0.56815166453703 0.25000000000000 30.974 > 25 28 P 0.87976279442869 0.56815166453703 0.25000000000000 30.974 > 25 29 P 0.37976279442869 0.56815166453703 0.50000000000000 30.974 > 25 30 P 0.87976279442869 0.56815166453703 0.50000000000000 30.974 > 25 31 P 0.37976279442869 0.56815166453703 0.75000000000000 30.974 > 25 32 P 0.87976279442869 0.56815166453703 0.75000000000000 30.974 > 25 33 P 0.37023720557131 0.06815166453703 0.12500000000000 30.974 > 33 34 P 0.87023720557131 0.06815166453703 0.12500000000000 30.974 > 33 35 P 0.37023720557131 0.06815166453703 0.37500000000000 30.974 > 33 36 P 0.87023720557131 0.06815166453703 0.37500000000000 30.974 > 33 37 P 0.37023720557131 0.06815166453703 0.62500000000000 30.974 > 33 38 P 0.87023720557131 0.06815166453703 0.62500000000000 30.974 > 33 39 P 0.37023720557131 0.06815166453703 0.87500000000000 30.974 > 33 40 P 0.87023720557131 0.06815166453703 0.87500000000000 30.974 > 33 41 P 0.37911142777121 0.83334060456528 0.00000000000000 30.974 > 41 42 P 0.87911142777121 0.83334060456528 0.00000000000000 30.974 > 41 43 P 0.37911142777121 0.83334060456528 0.25000000000000 30.974 > 41 44 P 0.87911142777121 0.83334060456528 0.25000000000000 30.974 > 41 45 P 0.37911142777121 0.83334060456528 0.50000000000000 30.974 > 41 46 P 0.87911142777121 0.83334060456528 0.50000000000000 30.974 > 41 47 P 0.37911142777121 0.83334060456528 0.75000000000000 30.974 > 41 48 P 0.87911142777121 0.83334060456528 0.75000000000000 30.974 > 41 49 P 0.12911142777122 0.66665939543472 0.12500000000000 30.974 > 49 50 P 0.62911142777121 0.66665939543472 0.12500000000000 30.974 > 49 51 P 0.12911142777122 0.66665939543472 0.37500000000000 30.974 > 49 52 P 0.62911142777121 0.66665939543472 0.37500000000000 30.974 > 49 53 P 0.12911142777122 0.66665939543472 0.62500000000000 30.974 > 49 54 P 0.62911142777121 0.66665939543472 0.62500000000000 30.974 > 49 55 P 0.12911142777122 0.66665939543472 0.87500000000000 30.974 > 49 56 P 0.62911142777121 0.66665939543472 0.87500000000000 30.974 > 49 57 P 0.12088857222879 0.16665939543472 0.00000000000000 30.974 > 57 58 P 0.62088857222879 0.16665939543472 0.00000000000000 30.974 > 57 59 P 0.12088857222879 0.16665939543472 0.25000000000000 30.974 > 57 60 P 0.62088857222879 0.16665939543472 0.25000000000000 30.974 > 57 61 P 0.12088857222879 0.16665939543472 0.50000000000000 30.974 > 57 62 P 0.62088857222879 0.16665939543472 0.50000000000000 30.974 > 57 63 P 0.12088857222879 0.16665939543472 0.75000000000000 30.974 > 57 64 P 0.62088857222879 0.16665939543472 0.75000000000000 30.974 > 57 65 Sr 0.25000000000000 0.50000000000000 0.12500000000000 87.620 > 65 66 Sr 0.75000000000000 0.50000000000000 0.12500000000000 87.620 > 65 67 Sr 0.25000000000000 0.50000000000000 0.37500000000000 87.620 > 65 68 Sr 0.75000000000000 0.50000000000000 0.37500000000000 87.620 > 65 69 Sr 0.25000000000000 0.50000000000000 0.62500000000000 87.620 > 65 70 Sr 0.75000000000000 0.50000000000000 0.62500000000000 87.620 > 65 71 Sr 0.25000000000000 0.50000000000000 0.87500000000000 87.620 > 65 72 Sr 0.75000000000000 0.50000000000000 0.87500000000000 87.620 > 65 73 Sr 0.14580837784726 0.80138259564570 0.00000000000000 87.620 > 73 74 Sr 0.64580837784726 0.80138259564570 0.00000000000000 87.620 > 73 75 Sr 0.14580837784726 0.80138259564570 0.25000000000000 87.620 > 73 76 Sr 0.64580837784726 0.80138259564570 0.25000000000000 87.620 > 73 77 Sr 0.14580837784726 0.80138259564570 0.50000000000000 87.620 > 73 78 Sr 0.64580837784726 0.80138259564570 0.50000000000000 87.620 > 73 79 Sr 0.14580837784726 0.80138259564570 0.75000000000000 87.620 > 73 80 Sr 0.64580837784726 0.80138259564570 0.75000000000000 87.620 > 73 81 Sr 0.10419162215274 0.30138259564570 0.12500000000000 87.620 > 81 82 Sr 0.60419162215274 0.30138259564570 0.12500000000000 87.620 > 81 83 Sr 0.10419162215274 0.30138259564570 0.37500000000000 87.620 > 81 84 Sr 0.60419162215274 0.30138259564570 0.37500000000000 87.620 > 81 85 Sr 0.10419162215274 0.30138259564570 0.62500000000000 87.620 > 81 86 Sr 0.60419162215274 0.30138259564570 0.62500000000000 87.620 > 81 87 Sr 0.10419162215274 0.30138259564570 0.87500000000000 87.620 > 81 88 Sr 0.60419162215274 0.30138259564570 0.87500000000000 87.620 > 81 89 Sr 0.39580837784726 0.69861740435430 0.12500000000000 87.620 > 89 90 Sr 0.89580837784726 0.69861740435430 0.12500000000000 87.620 > 89 91 Sr 0.39580837784726 0.69861740435430 0.37500000000000 87.620 > 89 92 Sr 0.89580837784726 0.69861740435430 0.37500000000000 87.620 > 89 93 Sr 0.39580837784726 0.69861740435430 0.62500000000000 87.620 > 89 94 Sr 0.89580837784726 0.69861740435430 0.62500000000000 87.620 > 89 95 Sr 0.39580837784726 0.69861740435430 0.87500000000000 87.620 > 89 96 Sr 0.89580837784726 0.69861740435430 0.87500000000000 87.620 > 89 97 Sr 0.35419162215274 0.19861740435430 0.00000000000000 87.620 > 97 98 Sr 0.85419162215274 0.19861740435430 0.00000000000000 87.620 > 97 99 Sr 0.35419162215274 0.19861740435430 0.25000000000000 87.620 > 97 100 Sr 0.85419162215274 0.19861740435430 0.25000000000000 87.620 > 97 101 Sr 0.35419162215274 0.19861740435430 0.50000000000000 87.620 > 97 102 Sr 0.85419162215274 0.19861740435430 0.50000000000000 87.620 > 97 103 Sr 0.35419162215274 0.19861740435430 0.75000000000000 87.620 > 97 104 Sr 0.85419162215274 0.19861740435430 0.75000000000000 87.620 > 97 105 Sr 0.00000000000000 0.00000000000000 0.00000000000000 87.620 > 105 106 Sr 0.50000000000000 0.00000000000000 0.00000000000000 87.620 > 105 107 Sr 0.00000000000000 0.00000000000000 0.25000000000000 87.620 > 105 108 Sr 0.50000000000000 0.00000000000000 0.25000000000000 87.620 > 105 109 Sr 0.00000000000000 0.00000000000000 0.50000000000000 87.620 > 105 110 Sr 0.50000000000000 0.00000000000000 0.50000000000000 87.620 > 105 111 Sr 0.00000000000000 0.00000000000000 0.75000000000000 87.620 > 105 112 Sr 0.50000000000000 0.00000000000000 0.75000000000000 87.620 > 105 113 In 0.18210503665540 0.08567391977602 0.12500000000000 114.818 > 113 114 In 0.68210503665540 0.08567391977602 0.12500000000000 114.818 > 113 115 In 0.18210503665540 0.08567391977602 0.37500000000000 114.818 > 113 116 In 0.68210503665540 0.08567391977602 0.37500000000000 114.818 > 113 117 In 0.18210503665540 0.08567391977602 0.62500000000000 114.818 > 113 118 In 0.68210503665540 0.08567391977602 0.62500000000000 114.818 > 113 119 In 0.18210503665540 0.08567391977602 0.87500000000000 114.818 > 113 120 In 0.68210503665540 0.08567391977602 0.87500000000000 114.818 > 113 121 In 0.06789496334460 0.58567391977603 0.00000000000000 114.818 > 121 122 In 0.56789496334460 0.58567391977603 0.00000000000000 114.818 > 121 123 In 0.06789496334460 0.58567391977603 0.25000000000000 114.818 > 121 124 In 0.56789496334460 0.58567391977603 0.25000000000000 114.818 > 121 125 In 0.06789496334460 0.58567391977603 0.50000000000000 114.818 > 121 126 In 0.56789496334460 0.58567391977603 0.50000000000000 114.818 > 121 127 In 0.06789496334460 0.58567391977603 0.75000000000000 114.818 > 121 128 In 0.56789496334460 0.58567391977603 0.75000000000000 114.818 > 121 129 In 0.43210503665540 0.41432608022397 0.00000000000000 114.818 > 129 130 In 0.93210503665540 0.41432608022397 0.00000000000000 114.818 > 129 131 In 0.43210503665540 0.41432608022397 0.25000000000000 114.818 > 129 132 In 0.93210503665540 0.41432608022397 0.25000000000000 114.818 > 129 133 In 0.43210503665540 0.41432608022397 0.50000000000000 114.818 > 129 134 In 0.93210503665540 0.41432608022397 0.50000000000000 114.818 > 129 135 In 0.43210503665540 0.41432608022397 0.75000000000000 114.818 > 129 136 In 0.93210503665540 0.41432608022397 0.75000000000000 114.818 > 129 137 In 0.31789496334460 0.91432608022397 0.12500000000000 114.818 > 137 138 In 0.81789496334460 0.91432608022397 0.12500000000000 114.818 > 137 139 In 0.31789496334460 0.91432608022397 0.37500000000000 114.818 > 137 140 In 0.81789496334460 0.91432608022397 0.37500000000000 114.818 > 137 141 In 0.31789496334460 0.91432608022397 0.62500000000000 114.818 > 137 142 In 0.81789496334460 0.91432608022397 0.62500000000000 114.818 > 137 143 In 0.31789496334460 0.91432608022397 0.87500000000000 114.818 > 137 144 In 0.81789496334460 0.91432608022397 0.87500000000000 114.818 > 137 ---------------------------------------------------------------------------- NAC parameters were read from "phono3py_mlp_eval_fc3_disp.yaml.xz". --------------------------- Dielectric constant ---------------------------- 16.9602032 0.0000000 0.0000000 0.0000000 15.6567772 0.0000000 0.0000000 0.0000000 19.9537553 -------------------------- Born effective charges -------------------------- 1 P -2.3921325 -0.3101287 0.0000000 -0.1753504 -3.2339786 0.0000000 0.0000000 0.0000000 -4.5232794 2 P -3.4123810 -0.0189921 0.0000000 0.3957456 -3.5857368 0.0000000 0.0000000 0.0000000 -1.8142877 3 P -3.4123810 0.0189921 0.0000000 -0.3957456 -3.5857368 0.0000000 0.0000000 0.0000000 -1.8142877 4 P -3.4123810 0.0189921 0.0000000 -0.3957456 -3.5857368 0.0000000 0.0000000 0.0000000 -1.8142877 5 P -3.4123810 -0.0189921 0.0000000 0.3957456 -3.5857368 0.0000000 0.0000000 0.0000000 -1.8142877 6 P -2.3921325 0.3101287 0.0000000 0.1753504 -3.2339786 0.0000000 0.0000000 0.0000000 -4.5232794 7 P -2.3921325 -0.3101287 0.0000000 -0.1753504 -3.2339786 0.0000000 0.0000000 0.0000000 -4.5232794 8 P -2.3921325 0.3101287 0.0000000 0.1753504 -3.2339786 0.0000000 0.0000000 0.0000000 -4.5232794 9 Sr 3.2892832 0.0964731 0.0000000 0.0379165 1.5476845 0.0000000 0.0000000 0.0000000 1.8821084 10 Sr 1.9546076 0.5425144 0.0000000 0.1484920 3.6971125 0.0000000 0.0000000 0.0000000 2.2786805 11 Sr 1.9546076 -0.5425144 0.0000000 -0.1484920 3.6971125 0.0000000 0.0000000 0.0000000 2.2786805 12 Sr 1.9546076 -0.5425144 0.0000000 -0.1484920 3.6971125 0.0000000 0.0000000 0.0000000 2.2786805 13 Sr 1.9546076 0.5425144 0.0000000 0.1484920 3.6971125 0.0000000 0.0000000 0.0000000 2.2786805 14 Sr 3.2892832 -0.0964731 0.0000000 -0.0379165 1.5476845 0.0000000 0.0000000 0.0000000 1.8821084 15 In 2.2052643 -0.1800695 0.0000000 -0.4079257 2.3487607 0.0000000 0.0000000 0.0000000 3.1178325 16 In 2.2052643 0.1800695 0.0000000 0.4079257 2.3487607 0.0000000 0.0000000 0.0000000 3.1178325 17 In 2.2052643 0.1800695 0.0000000 0.4079257 2.3487607 0.0000000 0.0000000 0.0000000 3.1178325 18 In 2.2052643 -0.1800695 0.0000000 -0.4079257 2.3487607 0.0000000 0.0000000 0.0000000 3.1178325 ---------------------------------------------------------------------------- Sets of supercell forces were read from "FORCES_FC3.xz". Displacement dataset for fc3 was read from "phono3py_mlp_eval_fc3_disp.yaml.xz". ----------------------------- Force constants ------------------------------ Computing fc3[ 1, x, x ] using numpy.linalg.pinv. Displacements (in Angstrom): [ 0.0100 0.0000 0.0000] [-0.0100 0.0000 0.0000] [ 0.0000 0.0100 0.0000] [ 0.0000 -0.0100 0.0000] [ 0.0000 0.0000 0.0100] [ 0.0000 0.0000 -0.0100] Computing fc3[ 9, x, x ] using numpy.linalg.pinv. Displacements (in Angstrom): [ 0.0100 0.0000 0.0000] [-0.0100 0.0000 0.0000] [ 0.0000 0.0100 0.0000] [ 0.0000 -0.0100 0.0000] [ 0.0000 0.0000 0.0100] [ 0.0000 0.0000 -0.0100] Computing fc3[ 65, x, x ] using numpy.linalg.pinv. Displacements (in Angstrom): [ 0.0100 0.0000 0.0000] [-0.0100 0.0000 0.0000] [ 0.0000 0.0100 0.0000] [ 0.0000 -0.0100 0.0000] [ 0.0000 0.0000 0.0100] [ 0.0000 0.0000 -0.0100] Computing fc3[ 73, x, x ] using numpy.linalg.pinv. Displacements (in Angstrom): [ 0.0100 0.0000 0.0000] [-0.0100 0.0000 0.0000] [ 0.0000 0.0100 0.0000] [ 0.0000 -0.0100 0.0000] [ 0.0000 0.0000 0.0100] [ 0.0000 0.0000 -0.0100] Computing fc3[ 113, x, x ] using numpy.linalg.pinv. Displacements (in Angstrom): [ 0.0100 0.0000 0.0000] [-0.0100 0.0000 0.0000] [ 0.0000 0.0100 0.0000] [ 0.0000 -0.0100 0.0000] [ 0.0000 0.0000 0.0100] [ 0.0000 0.0000 -0.0100] Expanding fc3. Symmetrizing fc3 by traditional approach (N=3). Symmetrizing fc2 by traditional approach (N=3). Max drift of fc3: 0.00000002 (xxx) 0.00000002 (xxx) 0.00000002 (xxx) fc3 was written into "fc3.hdf5". Max drift of fc2: 0.00000000 (xy) 0.00000000 (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 07:04:52]------------------------- _ ___ _ __ __| | / _ \ '_ \ / _` | | __/ | | | (_| | \___|_| |_|\__,_| ---------------------------- ------ calculate LTC ------- ---------------------------- _ _____ _ __ | |__ ___ _ __ ___|___ / _ __ _ _ | '_ \| '_ \ / _ \| '_ \ / _ \ |_ \| '_ \| | | | | |_) | | | | (_) | | | | (_) |__) | |_) | |_| | | .__/|_| |_|\___/|_| |_|\___/____/| .__/ \__, | |_| |_| |___/ 3.23.0 -------------------------[time 2026-01-08 07:04:52]------------------------- 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 1 4] Primitive matrix: [1. 0. 0.] [0. 1. 0.] [0. 0. 1.] Spacegroup: Pnnm (58) ------------------------------ primitive cell ------------------------------ Lattice vectors: a 6.772093439999999 0.000000000000000 0.000000000000000 b 0.000000000000000 16.184442460000000 0.000000000000000 c 0.000000000000000 0.000000000000000 4.280688600000000 Atomic positions (fractional): 1 P 0.74177714445757 0.33334060456528 0.50000000000000 30.974 2 P 0.25952558885738 0.93184833546297 0.50000000000000 30.974 3 P 0.24047441114262 0.43184833546297 0.00000000000000 30.974 4 P 0.75952558885738 0.56815166453703 0.00000000000000 30.974 5 P 0.74047441114262 0.06815166453703 0.50000000000000 30.974 6 P 0.75822285554243 0.83334060456528 0.00000000000000 30.974 7 P 0.25822285554243 0.66665939543472 0.50000000000000 30.974 8 P 0.24177714445757 0.16665939543472 0.00000000000000 30.974 9 Sr 0.50000000000000 0.50000000000000 0.50000000000000 87.620 10 Sr 0.29161675569452 0.80138259564570 0.00000000000000 87.620 11 Sr 0.20838324430548 0.30138259564570 0.50000000000000 87.620 12 Sr 0.79161675569452 0.69861740435430 0.50000000000000 87.620 13 Sr 0.70838324430548 0.19861740435430 0.00000000000000 87.620 14 Sr 0.00000000000000 0.00000000000000 0.00000000000000 87.620 15 In 0.36421007331081 0.08567391977602 0.50000000000000 114.818 16 In 0.13578992668919 0.58567391977603 0.00000000000000 114.818 17 In 0.86421007331081 0.41432608022397 0.00000000000000 114.818 18 In 0.63578992668919 0.91432608022397 0.50000000000000 114.818 -------------------------------- supercell --------------------------------- Lattice vectors: a 13.544186879999998 0.000000000000000 0.000000000000000 b 0.000000000000000 16.184442460000000 0.000000000000000 c 0.000000000000000 0.000000000000000 17.122754400000002 Atomic positions (fractional): 1 P 0.37088857222879 0.33334060456528 0.12500000000000 30.974 > 1 2 P 0.87088857222879 0.33334060456528 0.12500000000000 30.974 > 1 3 P 0.37088857222879 0.33334060456528 0.37500000000000 30.974 > 1 4 P 0.87088857222879 0.33334060456528 0.37500000000000 30.974 > 1 5 P 0.37088857222879 0.33334060456528 0.62500000000000 30.974 > 1 6 P 0.87088857222879 0.33334060456528 0.62500000000000 30.974 > 1 7 P 0.37088857222879 0.33334060456528 0.87500000000000 30.974 > 1 8 P 0.87088857222879 0.33334060456528 0.87500000000000 30.974 > 1 9 P 0.12976279442869 0.93184833546297 0.12500000000000 30.974 > 9 10 P 0.62976279442869 0.93184833546297 0.12500000000000 30.974 > 9 11 P 0.12976279442869 0.93184833546297 0.37500000000000 30.974 > 9 12 P 0.62976279442869 0.93184833546297 0.37500000000000 30.974 > 9 13 P 0.12976279442869 0.93184833546297 0.62500000000000 30.974 > 9 14 P 0.62976279442869 0.93184833546297 0.62500000000000 30.974 > 9 15 P 0.12976279442869 0.93184833546297 0.87500000000000 30.974 > 9 16 P 0.62976279442869 0.93184833546297 0.87500000000000 30.974 > 9 17 P 0.12023720557131 0.43184833546297 0.00000000000000 30.974 > 17 18 P 0.62023720557131 0.43184833546297 0.00000000000000 30.974 > 17 19 P 0.12023720557131 0.43184833546297 0.25000000000000 30.974 > 17 20 P 0.62023720557131 0.43184833546297 0.25000000000000 30.974 > 17 21 P 0.12023720557131 0.43184833546297 0.50000000000000 30.974 > 17 22 P 0.62023720557131 0.43184833546297 0.50000000000000 30.974 > 17 23 P 0.12023720557131 0.43184833546297 0.75000000000000 30.974 > 17 24 P 0.62023720557131 0.43184833546297 0.75000000000000 30.974 > 17 25 P 0.37976279442869 0.56815166453703 0.00000000000000 30.974 > 25 26 P 0.87976279442869 0.56815166453703 0.00000000000000 30.974 > 25 27 P 0.37976279442869 0.56815166453703 0.25000000000000 30.974 > 25 28 P 0.87976279442869 0.56815166453703 0.25000000000000 30.974 > 25 29 P 0.37976279442869 0.56815166453703 0.50000000000000 30.974 > 25 30 P 0.87976279442869 0.56815166453703 0.50000000000000 30.974 > 25 31 P 0.37976279442869 0.56815166453703 0.75000000000000 30.974 > 25 32 P 0.87976279442869 0.56815166453703 0.75000000000000 30.974 > 25 33 P 0.37023720557131 0.06815166453703 0.12500000000000 30.974 > 33 34 P 0.87023720557131 0.06815166453703 0.12500000000000 30.974 > 33 35 P 0.37023720557131 0.06815166453703 0.37500000000000 30.974 > 33 36 P 0.87023720557131 0.06815166453703 0.37500000000000 30.974 > 33 37 P 0.37023720557131 0.06815166453703 0.62500000000000 30.974 > 33 38 P 0.87023720557131 0.06815166453703 0.62500000000000 30.974 > 33 39 P 0.37023720557131 0.06815166453703 0.87500000000000 30.974 > 33 40 P 0.87023720557131 0.06815166453703 0.87500000000000 30.974 > 33 41 P 0.37911142777121 0.83334060456528 0.00000000000000 30.974 > 41 42 P 0.87911142777121 0.83334060456528 0.00000000000000 30.974 > 41 43 P 0.37911142777121 0.83334060456528 0.25000000000000 30.974 > 41 44 P 0.87911142777121 0.83334060456528 0.25000000000000 30.974 > 41 45 P 0.37911142777121 0.83334060456528 0.50000000000000 30.974 > 41 46 P 0.87911142777121 0.83334060456528 0.50000000000000 30.974 > 41 47 P 0.37911142777121 0.83334060456528 0.75000000000000 30.974 > 41 48 P 0.87911142777121 0.83334060456528 0.75000000000000 30.974 > 41 49 P 0.12911142777122 0.66665939543472 0.12500000000000 30.974 > 49 50 P 0.62911142777121 0.66665939543472 0.12500000000000 30.974 > 49 51 P 0.12911142777122 0.66665939543472 0.37500000000000 30.974 > 49 52 P 0.62911142777121 0.66665939543472 0.37500000000000 30.974 > 49 53 P 0.12911142777122 0.66665939543472 0.62500000000000 30.974 > 49 54 P 0.62911142777121 0.66665939543472 0.62500000000000 30.974 > 49 55 P 0.12911142777122 0.66665939543472 0.87500000000000 30.974 > 49 56 P 0.62911142777121 0.66665939543472 0.87500000000000 30.974 > 49 57 P 0.12088857222879 0.16665939543472 0.00000000000000 30.974 > 57 58 P 0.62088857222879 0.16665939543472 0.00000000000000 30.974 > 57 59 P 0.12088857222879 0.16665939543472 0.25000000000000 30.974 > 57 60 P 0.62088857222879 0.16665939543472 0.25000000000000 30.974 > 57 61 P 0.12088857222879 0.16665939543472 0.50000000000000 30.974 > 57 62 P 0.62088857222879 0.16665939543472 0.50000000000000 30.974 > 57 63 P 0.12088857222879 0.16665939543472 0.75000000000000 30.974 > 57 64 P 0.62088857222879 0.16665939543472 0.75000000000000 30.974 > 57 65 Sr 0.25000000000000 0.50000000000000 0.12500000000000 87.620 > 65 66 Sr 0.75000000000000 0.50000000000000 0.12500000000000 87.620 > 65 67 Sr 0.25000000000000 0.50000000000000 0.37500000000000 87.620 > 65 68 Sr 0.75000000000000 0.50000000000000 0.37500000000000 87.620 > 65 69 Sr 0.25000000000000 0.50000000000000 0.62500000000000 87.620 > 65 70 Sr 0.75000000000000 0.50000000000000 0.62500000000000 87.620 > 65 71 Sr 0.25000000000000 0.50000000000000 0.87500000000000 87.620 > 65 72 Sr 0.75000000000000 0.50000000000000 0.87500000000000 87.620 > 65 73 Sr 0.14580837784726 0.80138259564570 0.00000000000000 87.620 > 73 74 Sr 0.64580837784726 0.80138259564570 0.00000000000000 87.620 > 73 75 Sr 0.14580837784726 0.80138259564570 0.25000000000000 87.620 > 73 76 Sr 0.64580837784726 0.80138259564570 0.25000000000000 87.620 > 73 77 Sr 0.14580837784726 0.80138259564570 0.50000000000000 87.620 > 73 78 Sr 0.64580837784726 0.80138259564570 0.50000000000000 87.620 > 73 79 Sr 0.14580837784726 0.80138259564570 0.75000000000000 87.620 > 73 80 Sr 0.64580837784726 0.80138259564570 0.75000000000000 87.620 > 73 81 Sr 0.10419162215274 0.30138259564570 0.12500000000000 87.620 > 81 82 Sr 0.60419162215274 0.30138259564570 0.12500000000000 87.620 > 81 83 Sr 0.10419162215274 0.30138259564570 0.37500000000000 87.620 > 81 84 Sr 0.60419162215274 0.30138259564570 0.37500000000000 87.620 > 81 85 Sr 0.10419162215274 0.30138259564570 0.62500000000000 87.620 > 81 86 Sr 0.60419162215274 0.30138259564570 0.62500000000000 87.620 > 81 87 Sr 0.10419162215274 0.30138259564570 0.87500000000000 87.620 > 81 88 Sr 0.60419162215274 0.30138259564570 0.87500000000000 87.620 > 81 89 Sr 0.39580837784726 0.69861740435430 0.12500000000000 87.620 > 89 90 Sr 0.89580837784726 0.69861740435430 0.12500000000000 87.620 > 89 91 Sr 0.39580837784726 0.69861740435430 0.37500000000000 87.620 > 89 92 Sr 0.89580837784726 0.69861740435430 0.37500000000000 87.620 > 89 93 Sr 0.39580837784726 0.69861740435430 0.62500000000000 87.620 > 89 94 Sr 0.89580837784726 0.69861740435430 0.62500000000000 87.620 > 89 95 Sr 0.39580837784726 0.69861740435430 0.87500000000000 87.620 > 89 96 Sr 0.89580837784726 0.69861740435430 0.87500000000000 87.620 > 89 97 Sr 0.35419162215274 0.19861740435430 0.00000000000000 87.620 > 97 98 Sr 0.85419162215274 0.19861740435430 0.00000000000000 87.620 > 97 99 Sr 0.35419162215274 0.19861740435430 0.25000000000000 87.620 > 97 100 Sr 0.85419162215274 0.19861740435430 0.25000000000000 87.620 > 97 101 Sr 0.35419162215274 0.19861740435430 0.50000000000000 87.620 > 97 102 Sr 0.85419162215274 0.19861740435430 0.50000000000000 87.620 > 97 103 Sr 0.35419162215274 0.19861740435430 0.75000000000000 87.620 > 97 104 Sr 0.85419162215274 0.19861740435430 0.75000000000000 87.620 > 97 105 Sr 0.00000000000000 0.00000000000000 0.00000000000000 87.620 > 105 106 Sr 0.50000000000000 0.00000000000000 0.00000000000000 87.620 > 105 107 Sr 0.00000000000000 0.00000000000000 0.25000000000000 87.620 > 105 108 Sr 0.50000000000000 0.00000000000000 0.25000000000000 87.620 > 105 109 Sr 0.00000000000000 0.00000000000000 0.50000000000000 87.620 > 105 110 Sr 0.50000000000000 0.00000000000000 0.50000000000000 87.620 > 105 111 Sr 0.00000000000000 0.00000000000000 0.75000000000000 87.620 > 105 112 Sr 0.50000000000000 0.00000000000000 0.75000000000000 87.620 > 105 113 In 0.18210503665540 0.08567391977602 0.12500000000000 114.818 > 113 114 In 0.68210503665540 0.08567391977602 0.12500000000000 114.818 > 113 115 In 0.18210503665540 0.08567391977602 0.37500000000000 114.818 > 113 116 In 0.68210503665540 0.08567391977602 0.37500000000000 114.818 > 113 117 In 0.18210503665540 0.08567391977602 0.62500000000000 114.818 > 113 118 In 0.68210503665540 0.08567391977602 0.62500000000000 114.818 > 113 119 In 0.18210503665540 0.08567391977602 0.87500000000000 114.818 > 113 120 In 0.68210503665540 0.08567391977602 0.87500000000000 114.818 > 113 121 In 0.06789496334460 0.58567391977603 0.00000000000000 114.818 > 121 122 In 0.56789496334460 0.58567391977603 0.00000000000000 114.818 > 121 123 In 0.06789496334460 0.58567391977603 0.25000000000000 114.818 > 121 124 In 0.56789496334460 0.58567391977603 0.25000000000000 114.818 > 121 125 In 0.06789496334460 0.58567391977603 0.50000000000000 114.818 > 121 126 In 0.56789496334460 0.58567391977603 0.50000000000000 114.818 > 121 127 In 0.06789496334460 0.58567391977603 0.75000000000000 114.818 > 121 128 In 0.56789496334460 0.58567391977603 0.75000000000000 114.818 > 121 129 In 0.43210503665540 0.41432608022397 0.00000000000000 114.818 > 129 130 In 0.93210503665540 0.41432608022397 0.00000000000000 114.818 > 129 131 In 0.43210503665540 0.41432608022397 0.25000000000000 114.818 > 129 132 In 0.93210503665540 0.41432608022397 0.25000000000000 114.818 > 129 133 In 0.43210503665540 0.41432608022397 0.50000000000000 114.818 > 129 134 In 0.93210503665540 0.41432608022397 0.50000000000000 114.818 > 129 135 In 0.43210503665540 0.41432608022397 0.75000000000000 114.818 > 129 136 In 0.93210503665540 0.41432608022397 0.75000000000000 114.818 > 129 137 In 0.31789496334460 0.91432608022397 0.12500000000000 114.818 > 137 138 In 0.81789496334460 0.91432608022397 0.12500000000000 114.818 > 137 139 In 0.31789496334460 0.91432608022397 0.37500000000000 114.818 > 137 140 In 0.81789496334460 0.91432608022397 0.37500000000000 114.818 > 137 141 In 0.31789496334460 0.91432608022397 0.62500000000000 114.818 > 137 142 In 0.81789496334460 0.91432608022397 0.62500000000000 114.818 > 137 143 In 0.31789496334460 0.91432608022397 0.87500000000000 114.818 > 137 144 In 0.81789496334460 0.91432608022397 0.87500000000000 114.818 > 137 ---------------------------------------------------------------------------- NAC parameters were read from "phono3py.yaml". --------------------------- Dielectric constant ---------------------------- 16.9602032 0.0000000 0.0000000 0.0000000 15.6567772 0.0000000 0.0000000 0.0000000 19.9537553 -------------------------- Born effective charges -------------------------- 1 P -2.3921325 -0.3101287 0.0000000 -0.1753504 -3.2339786 0.0000000 0.0000000 0.0000000 -4.5232794 2 P -3.4123810 -0.0189921 0.0000000 0.3957456 -3.5857368 0.0000000 0.0000000 0.0000000 -1.8142877 3 P -3.4123810 0.0189921 0.0000000 -0.3957456 -3.5857368 0.0000000 0.0000000 0.0000000 -1.8142877 4 P -3.4123810 0.0189921 0.0000000 -0.3957456 -3.5857368 0.0000000 0.0000000 0.0000000 -1.8142877 5 P -3.4123810 -0.0189921 0.0000000 0.3957456 -3.5857368 0.0000000 0.0000000 0.0000000 -1.8142877 6 P -2.3921325 0.3101287 0.0000000 0.1753504 -3.2339786 0.0000000 0.0000000 0.0000000 -4.5232794 7 P -2.3921325 -0.3101287 0.0000000 -0.1753504 -3.2339786 0.0000000 0.0000000 0.0000000 -4.5232794 8 P -2.3921325 0.3101287 0.0000000 0.1753504 -3.2339786 0.0000000 0.0000000 0.0000000 -4.5232794 9 Sr 3.2892832 0.0964731 0.0000000 0.0379165 1.5476845 0.0000000 0.0000000 0.0000000 1.8821084 10 Sr 1.9546076 0.5425144 0.0000000 0.1484920 3.6971125 0.0000000 0.0000000 0.0000000 2.2786805 11 Sr 1.9546076 -0.5425144 0.0000000 -0.1484920 3.6971125 0.0000000 0.0000000 0.0000000 2.2786805 12 Sr 1.9546076 -0.5425144 0.0000000 -0.1484920 3.6971125 0.0000000 0.0000000 0.0000000 2.2786805 13 Sr 1.9546076 0.5425144 0.0000000 0.1484920 3.6971125 0.0000000 0.0000000 0.0000000 2.2786805 14 Sr 3.2892832 -0.0964731 0.0000000 -0.0379165 1.5476845 0.0000000 0.0000000 0.0000000 1.8821084 15 In 2.2052643 -0.1800695 0.0000000 -0.4079257 2.3487607 0.0000000 0.0000000 0.0000000 3.1178325 16 In 2.2052643 0.1800695 0.0000000 0.4079257 2.3487607 0.0000000 0.0000000 0.0000000 3.1178325 17 In 2.2052643 0.1800695 0.0000000 0.4079257 2.3487607 0.0000000 0.0000000 0.0000000 3.1178325 18 In 2.2052643 -0.1800695 0.0000000 -0.4079257 2.3487607 0.0000000 0.0000000 0.0000000 3.1178325 ---------------------------------------------------------------------------- fc3 was read from "fc3.hdf5". fc2 was read from "fc2.hdf5". ----------------------------- Force constants ------------------------------ Max drift of fc3: 0.00000002 (xxx) 0.00000002 (xxx) 0.00000002 (xxx) Max drift of fc2: 0.00000000 (xx) 0.00000000 (xx) --------------------------- Calculation settings --------------------------- Non-analytical term correction (NAC): True NAC unit conversion factor: 14.39965 BZ integration: Tetrahedron-method Temperature: 0.0 10.0 20.0 30.0 40.0 ... 1000.0 Cutoff frequency: 0.01 Frequency conversion factor to THz: 15.63330 Length for sampling mesh generation: 50.00 Generating grid system ... [ 7 3 12 ] 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: 0.53, Number of G-points: 315, Lambda: 0.23 Running harmonic phonon calculations... -------------------- Lattice thermal conductivity (RTA) -------------------- ======================= Grid point 0 (1/56) ======================= 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 0.00e+00 0.00e+00 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 1.25e-05 1.25e-05 1.25e-05 1.25e-05 Number of triplets: 56 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 1.170 ( 0.000 0.000 0.000) 0.000 1.653 ( 0.000 0.000 0.000) 0.000 1.751 ( 0.000 0.000 0.000) 0.000 1.752 ( 0.000 0.000 0.000) 0.000 1.840 ( 0.000 0.000 0.000) 0.000 2.143 ( 0.000 0.000 0.000) 0.000 2.536 ( 0.000 0.000 0.000) 0.000 2.610 ( 0.000 0.000 0.000) 0.000 2.666 ( 0.000 0.000 0.000) 0.000 2.708 ( 0.000 0.000 0.000) 0.000 2.778 ( 0.000 0.000 0.000) 0.000 2.876 ( 0.000 0.000 0.000) 0.000 2.939 ( 0.000 0.000 0.000) 0.000 3.044 ( 0.000 0.000 0.000) 0.000 3.082 ( 0.000 0.000 0.000) 0.000 3.093 ( 0.000 0.000 0.000) 0.000 3.221 ( 0.000 0.000 0.000) 0.000 3.359 ( 0.000 0.000 0.000) 0.000 3.442 ( 0.000 0.000 0.000) 0.000 3.444 ( 0.000 0.000 0.000) 0.000 3.515 ( 0.000 0.000 0.000) 0.000 3.515 ( 0.000 0.000 0.000) 0.000 3.909 ( 0.000 0.000 0.000) 0.000 4.146 ( 0.000 0.000 0.000) 0.000 4.154 ( 0.000 0.000 0.000) 0.000 4.612 ( 0.000 0.000 0.000) 0.000 4.824 ( 0.000 0.000 0.000) 0.000 4.923 ( 0.000 0.000 0.000) 0.000 5.008 ( 0.000 0.000 0.000) 0.000 5.057 ( 0.000 0.000 0.000) 0.000 5.138 ( 0.000 0.000 0.000) 0.000 6.109 ( 0.000 0.000 0.000) 0.000 6.132 ( 0.000 0.000 0.000) 0.000 6.258 ( 0.000 0.000 0.000) 0.000 6.305 ( 0.000 0.000 0.000) 0.000 7.131 ( 0.000 0.000 0.000) 0.000 7.428 ( 0.000 0.000 0.000) 0.000 7.472 ( 0.000 0.000 0.000) 0.000 7.488 ( 0.000 0.000 0.000) 0.000 7.526 ( 0.000 0.000 0.000) 0.000 7.533 ( 0.000 0.000 0.000) 0.000 7.550 ( 0.000 0.000 0.000) 0.000 8.058 ( 0.000 0.000 0.000) 0.000 8.138 ( 0.000 0.000 0.000) 0.000 8.226 ( 0.000 0.000 0.000) 0.000 8.588 ( 0.000 0.000 0.000) 0.000 8.781 ( 0.000 0.000 0.000) 0.000 8.798 ( 0.000 0.000 0.000) 0.000 9.009 ( 0.000 0.000 0.000) 0.000 9.050 ( 0.000 0.000 0.000) 0.000 9.461 ( 0.000 0.000 0.000) 0.000 ======================= Grid point 1 (2/56) ======================= q-point: ( 0.14 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 0.00e+00 0.00e+00 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 1.25e-05 1.25e-05 1.25e-05 1.25e-05 Number of triplets: 56 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.499 ( 22.792 0.000 0.000) 22.792 0.570 ( 26.592 0.000 0.000) 26.592 0.743 ( 32.901 0.000 0.000) 32.901 1.337 ( 13.788 0.000 0.000) 13.788 1.355 ( -19.943 0.000 0.000) 19.943 1.791 ( 3.652 0.000 0.000) 3.652 1.817 ( 5.825 0.000 0.000) 5.825 2.078 ( 8.750 0.000 0.000) 8.750 2.127 ( -1.572 0.000 0.000) 1.572 2.440 ( -16.558 0.000 0.000) 16.558 2.468 ( -3.314 0.000 0.000) 3.314 2.708 ( -5.908 0.000 0.000) 5.908 2.752 ( 1.785 0.000 0.000) 1.785 2.810 ( 10.309 0.000 0.000) 10.309 2.848 ( -2.759 0.000 0.000) 2.759 2.968 ( 1.963 0.000 0.000) 1.963 3.044 ( 0.001 0.000 0.000) 0.001 3.053 ( -2.174 0.000 0.000) 2.174 3.119 ( 0.072 0.000 0.000) 0.072 3.128 ( -5.011 0.000 0.000) 5.011 3.369 ( 1.026 0.000 0.000) 1.026 3.370 ( -4.935 0.000 0.000) 4.935 3.513 ( -0.243 0.000 0.000) 0.243 3.575 ( 7.786 0.000 0.000) 7.786 3.577 ( 5.025 0.000 0.000) 5.025 3.878 ( -2.886 0.000 0.000) 2.886 4.160 ( -0.233 0.000 0.000) 0.233 4.214 ( 5.981 0.000 0.000) 5.981 4.879 ( 0.705 0.000 0.000) 0.705 4.891 ( -5.000 0.000 0.000) 5.000 4.903 ( -0.253 0.000 0.000) 0.253 5.003 ( 2.807 0.000 0.000) 2.807 5.175 ( 5.962 0.000 0.000) 5.962 5.281 ( 3.131 0.000 0.000) 3.131 6.119 ( 0.913 0.000 0.000) 0.913 6.138 ( 0.463 0.000 0.000) 0.463 6.268 ( 0.882 0.000 0.000) 0.882 6.308 ( 0.327 0.000 0.000) 0.327 7.160 ( 2.479 0.000 0.000) 2.479 7.424 ( -0.288 0.000 0.000) 0.288 7.460 ( -2.290 0.000 0.000) 2.290 7.507 ( -1.484 0.000 0.000) 1.484 7.534 ( 0.083 0.000 0.000) 0.083 7.555 ( 0.183 0.000 0.000) 0.183 7.673 ( 1.279 0.000 0.000) 1.279 8.034 ( -2.780 0.000 0.000) 2.780 8.166 ( 2.786 0.000 0.000) 2.786 8.493 ( -3.984 0.000 0.000) 3.984 8.644 ( -6.735 0.000 0.000) 6.735 8.688 ( 4.567 0.000 0.000) 4.567 8.861 ( 2.634 0.000 0.000) 2.634 8.979 ( -2.734 0.000 0.000) 2.734 9.142 ( 6.241 0.000 0.000) 6.241 9.507 ( -3.509 0.000 0.000) 3.509 ======================= Grid point 2 (3/56) ======================= q-point: ( 0.29 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 0.00e+00 0.00e+00 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 1.25e-05 1.25e-05 1.25e-05 1.25e-05 Number of triplets: 56 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.940 ( 18.120 0.000 0.000) 18.120 0.947 ( -12.670 0.000 0.000) 12.670 1.110 ( 24.318 0.000 0.000) 24.318 1.372 ( 22.868 0.000 0.000) 22.868 1.645 ( 13.097 0.000 0.000) 13.097 1.895 ( 5.905 0.000 0.000) 5.905 1.963 ( 5.534 0.000 0.000) 5.534 2.041 ( -19.366 0.000 0.000) 19.366 2.084 ( -1.096 0.000 0.000) 1.096 2.176 ( -2.835 0.000 0.000) 2.835 2.469 ( 6.779 0.000 0.000) 6.779 2.553 ( -8.041 0.000 0.000) 8.041 2.755 ( -6.106 0.000 0.000) 6.106 2.777 ( 0.180 0.000 0.000) 0.180 2.925 ( 0.679 0.000 0.000) 0.679 3.003 ( -3.734 0.000 0.000) 3.734 3.005 ( 1.488 0.000 0.000) 1.488 3.043 ( -0.121 0.000 0.000) 0.121 3.074 ( -3.382 0.000 0.000) 3.382 3.170 ( 10.142 0.000 0.000) 10.142 3.273 ( -4.309 0.000 0.000) 4.309 3.401 ( 1.905 0.000 0.000) 1.905 3.503 ( -0.711 0.000 0.000) 0.711 3.689 ( 3.193 0.000 0.000) 3.193 3.717 ( 5.101 0.000 0.000) 5.101 3.787 ( -4.697 0.000 0.000) 4.697 4.139 ( -0.491 0.000 0.000) 0.491 4.356 ( 5.640 0.000 0.000) 5.640 4.749 ( -6.505 0.000 0.000) 6.505 4.832 ( -1.196 0.000 0.000) 1.196 5.012 ( 5.352 0.000 0.000) 5.352 5.082 ( 3.605 0.000 0.000) 3.605 5.287 ( 4.664 0.000 0.000) 4.664 5.354 ( 3.178 0.000 0.000) 3.178 6.141 ( 0.956 0.000 0.000) 0.956 6.149 ( 0.519 0.000 0.000) 0.519 6.290 ( 1.076 0.000 0.000) 1.076 6.316 ( 0.289 0.000 0.000) 0.289 7.222 ( 3.205 0.000 0.000) 3.205 7.406 ( -2.631 0.000 0.000) 2.631 7.419 ( -0.076 0.000 0.000) 0.076 7.473 ( -1.618 0.000 0.000) 1.618 7.537 ( 0.209 0.000 0.000) 0.209 7.554 ( -0.175 0.000 0.000) 0.175 7.701 ( 1.309 0.000 0.000) 1.309 7.937 ( -5.853 0.000 0.000) 5.853 8.243 ( 3.968 0.000 0.000) 3.968 8.418 ( -3.108 0.000 0.000) 3.108 8.553 ( -1.653 0.000 0.000) 1.653 8.743 ( -0.802 0.000 0.000) 0.802 8.920 ( 2.786 0.000 0.000) 2.786 8.929 ( -0.490 0.000 0.000) 0.490 9.262 ( 4.832 0.000 0.000) 4.832 9.440 ( -2.526 0.000 0.000) 2.526 ======================= Grid point 3 (4/56) ======================= q-point: ( 0.43 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 0.00e+00 0.00e+00 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 1.25e-05 1.25e-05 1.25e-05 1.25e-05 Number of triplets: 56 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.908 ( 9.373 0.000 0.000) 9.373 1.142 ( -4.042 0.000 0.000) 4.042 1.575 ( 19.161 0.000 0.000) 19.161 1.696 ( 6.157 0.000 0.000) 6.157 1.698 ( -2.443 0.000 0.000) 2.443 1.890 ( -10.158 0.000 0.000) 10.158 1.902 ( 5.446 0.000 0.000) 5.446 2.021 ( -8.009 0.000 0.000) 8.009 2.029 ( 6.487 0.000 0.000) 6.487 2.131 ( -0.747 0.000 0.000) 0.747 2.452 ( 1.785 0.000 0.000) 1.785 2.595 ( -8.604 0.000 0.000) 8.604 2.684 ( 8.514 0.000 0.000) 8.514 2.758 ( -1.448 0.000 0.000) 1.448 2.946 ( 3.137 0.000 0.000) 3.137 2.969 ( 2.150 0.000 0.000) 2.150 3.006 ( -2.888 0.000 0.000) 2.888 3.029 ( 0.760 0.000 0.000) 0.760 3.039 ( -0.276 0.000 0.000) 0.276 3.142 ( -9.164 0.000 0.000) 9.164 3.398 ( 10.185 0.000 0.000) 10.185 3.444 ( 2.008 0.000 0.000) 2.008 3.481 ( -1.424 0.000 0.000) 1.424 3.589 ( -8.190 0.000 0.000) 8.190 3.783 ( 1.327 0.000 0.000) 1.327 3.786 ( 0.916 0.000 0.000) 0.916 4.198 ( 6.174 0.000 0.000) 6.174 4.350 ( -6.242 0.000 0.000) 6.242 4.717 ( 3.466 0.000 0.000) 3.466 4.797 ( -2.847 0.000 0.000) 2.847 5.102 ( 2.941 0.000 0.000) 2.941 5.129 ( 0.534 0.000 0.000) 0.534 5.368 ( 2.738 0.000 0.000) 2.738 5.394 ( 0.350 0.000 0.000) 0.350 6.155 ( 0.379 0.000 0.000) 0.379 6.157 ( 0.200 0.000 0.000) 0.200 6.309 ( 0.671 0.000 0.000) 0.671 6.318 ( -0.130 0.000 0.000) 0.130 7.289 ( 3.086 0.000 0.000) 3.086 7.350 ( -2.715 0.000 0.000) 2.715 7.424 ( 0.545 0.000 0.000) 0.545 7.442 ( -1.183 0.000 0.000) 1.183 7.543 ( 0.293 0.000 0.000) 0.293 7.549 ( -0.307 0.000 0.000) 0.307 7.738 ( 2.536 0.000 0.000) 2.536 7.817 ( -4.995 0.000 0.000) 4.995 8.314 ( 2.580 0.000 0.000) 2.580 8.362 ( -2.287 0.000 0.000) 2.287 8.571 ( 3.139 0.000 0.000) 3.139 8.664 ( -5.048 0.000 0.000) 5.048 8.956 ( 1.619 0.000 0.000) 1.619 8.964 ( 1.022 0.000 0.000) 1.022 9.344 ( 3.039 0.000 0.000) 3.039 9.395 ( -2.006 0.000 0.000) 2.006 ======================= Grid point 7 (5/56) ======================= q-point: ( 0.00 0.33 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 0.00e+00 0.00e+00 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 1.25e-05 1.25e-05 1.25e-05 1.25e-05 Number of triplets: 56 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.500 ( 0.000 23.354 0.000) 23.354 0.670 ( 0.000 31.369 0.000) 31.369 0.909 ( 0.000 6.423 0.000) 6.423 0.987 ( 0.000 18.461 0.000) 18.461 1.272 ( 0.000 -26.652 0.000) 26.652 1.653 ( 0.000 -20.611 0.000) 20.611 1.818 ( 0.000 13.182 0.000) 13.182 2.054 ( 0.000 9.222 0.000) 9.222 2.143 ( 0.000 -0.795 0.000) 0.795 2.199 ( 0.000 -25.045 0.000) 25.045 2.661 ( 0.000 10.539 0.000) 10.539 2.689 ( 0.000 0.718 0.000) 0.718 2.703 ( 0.000 -0.422 0.000) 0.422 2.768 ( 0.000 1.419 0.000) 1.419 2.858 ( 0.000 -6.060 0.000) 6.060 2.897 ( 0.000 -10.600 0.000) 10.600 2.941 ( 0.000 4.329 0.000) 4.329 3.017 ( 0.000 -2.653 0.000) 2.653 3.224 ( 0.000 1.750 0.000) 1.750 3.228 ( 0.000 0.505 0.000) 0.505 3.412 ( 0.000 4.033 0.000) 4.033 3.465 ( 0.000 2.092 0.000) 2.092 3.487 ( 0.000 -2.705 0.000) 2.705 3.503 ( 0.000 -1.523 0.000) 1.523 3.665 ( 0.000 15.271 0.000) 15.271 3.951 ( 0.000 -12.377 0.000) 12.377 4.025 ( 0.000 10.256 0.000) 10.256 4.202 ( 0.000 -3.853 0.000) 3.853 4.647 ( 0.000 3.696 0.000) 3.696 4.778 ( 0.000 -8.718 0.000) 8.718 5.053 ( 0.000 0.772 0.000) 0.772 5.057 ( 0.000 0.025 0.000) 0.025 5.114 ( 0.000 2.147 0.000) 2.147 5.140 ( 0.000 -0.228 0.000) 0.228 6.114 ( 0.000 0.493 0.000) 0.493 6.126 ( 0.000 -0.543 0.000) 0.543 6.270 ( 0.000 1.041 0.000) 1.041 6.293 ( 0.000 -0.997 0.000) 0.997 7.446 ( 0.000 1.675 0.000) 1.675 7.467 ( 0.000 -0.345 0.000) 0.345 7.470 ( 0.000 -0.872 0.000) 0.872 7.489 ( 0.000 -2.231 0.000) 2.231 7.550 ( 0.000 0.431 0.000) 0.431 7.552 ( 0.000 0.135 0.000) 0.135 7.894 ( 0.000 7.558 0.000) 7.558 8.054 ( 0.000 -6.927 0.000) 6.927 8.208 ( 0.000 0.788 0.000) 0.788 8.225 ( 0.000 -0.565 0.000) 0.565 8.648 ( 0.000 5.083 0.000) 5.083 8.753 ( 0.000 -4.179 0.000) 4.179 9.015 ( 0.000 0.617 0.000) 0.617 9.035 ( 0.000 -1.176 0.000) 1.176 9.305 ( 0.000 4.769 0.000) 4.769 9.410 ( 0.000 -4.533 0.000) 4.533 ======================= Grid point 8 (6/56) ======================= q-point: ( 0.14 0.33 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 0.00e+00 0.00e+00 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 1.25e-05 1.25e-05 1.25e-05 1.25e-05 Number of triplets: 77 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.582 ( 9.449 15.221 0.000) 17.915 0.869 ( 16.475 23.218 0.000) 28.469 0.968 ( -0.008 -19.590 0.000) 19.590 1.248 ( 21.668 31.521 0.000) 38.250 1.370 ( 8.773 -23.655 0.000) 25.230 1.605 ( 1.088 4.827 0.000) 4.948 1.973 ( 7.811 -4.152 0.000) 8.846 2.072 ( 1.541 7.566 0.000) 7.721 2.134 ( -0.901 0.001 0.000) 0.901 2.253 ( 1.596 -24.384 0.000) 24.437 2.545 ( -6.192 5.586 0.000) 8.339 2.647 ( -1.348 5.321 0.000) 5.489 2.711 ( -1.643 -4.232 0.000) 4.540 2.721 ( -4.338 2.545 0.000) 5.029 2.814 ( -3.651 -4.627 0.000) 5.895 2.884 ( -2.032 -10.610 0.000) 10.803 2.968 ( 1.834 1.876 0.000) 2.623 3.020 ( 0.300 -2.239 0.000) 2.259 3.132 ( -5.373 2.620 0.000) 5.978 3.185 ( -3.647 -1.347 0.000) 3.888 3.418 ( 0.522 3.686 0.000) 3.723 3.486 ( -0.045 -2.508 0.000) 2.508 3.570 ( 5.995 0.887 0.000) 6.060 3.586 ( 5.883 -0.397 0.000) 5.896 3.652 ( 0.799 16.945 0.000) 16.964 3.948 ( -1.068 -7.709 0.000) 7.783 4.035 ( 1.417 5.118 0.000) 5.311 4.199 ( 1.502 -4.609 0.000) 4.848 4.772 ( 5.804 -0.074 0.000) 5.804 4.848 ( 3.136 -5.481 0.000) 6.315 4.963 ( -1.558 1.266 0.000) 2.008 4.992 ( -3.484 -0.440 0.000) 3.511 5.206 ( 5.714 2.265 0.000) 6.147 5.248 ( 5.597 -1.901 0.000) 5.911 6.124 ( 0.823 0.394 0.000) 0.912 6.133 ( 0.600 -0.409 0.000) 0.727 6.278 ( 0.716 0.886 0.000) 1.139 6.299 ( 0.442 -0.880 0.000) 0.985 7.376 ( -4.874 7.691 0.000) 9.106 7.442 ( -0.394 1.565 0.000) 1.613 7.451 ( -2.245 -1.384 0.000) 2.638 7.480 ( -0.772 -1.938 0.000) 2.086 7.545 ( -0.286 0.598 0.000) 0.663 7.553 ( -0.051 -0.213 0.000) 0.219 7.782 ( -4.196 10.607 0.000) 11.407 7.985 ( -4.922 -6.675 0.000) 8.294 8.188 ( 2.711 3.668 0.000) 4.561 8.316 ( 1.708 -8.629 0.000) 8.796 8.685 ( 1.650 4.421 0.000) 4.719 8.770 ( -0.172 -2.293 0.000) 2.299 8.916 ( -5.233 4.368 0.000) 6.816 8.969 ( -3.615 -1.251 0.000) 3.826 9.236 ( 1.347 8.493 0.000) 8.599 9.416 ( -1.863 -7.655 0.000) 7.878 ======================= Grid point 9 (7/56) ======================= q-point: ( 0.29 0.33 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 0.00e+00 0.00e+00 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 1.25e-05 1.25e-05 1.25e-05 1.25e-05 Number of triplets: 77 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.834 ( 10.240 -0.005 0.000) 10.240 0.924 ( 1.322 -6.122 0.000) 6.263 1.269 ( 19.941 13.921 0.000) 24.320 1.606 ( 12.639 -17.163 0.000) 21.314 1.679 ( 10.097 16.373 0.000) 19.236 1.716 ( 9.397 7.888 0.000) 12.268 1.977 ( -5.667 0.923 0.000) 5.742 2.090 ( -2.093 3.275 0.000) 3.887 2.115 ( 0.635 1.344 0.000) 1.487 2.262 ( 1.903 -2.528 0.000) 3.164 2.547 ( 5.061 3.103 0.000) 5.936 2.600 ( -6.435 4.743 0.000) 7.994 2.645 ( -0.107 -10.425 0.000) 10.426 2.681 ( 2.307 -7.262 0.000) 7.620 2.711 ( -6.010 -4.480 0.000) 7.496 2.819 ( -3.829 -12.590 0.000) 13.159 3.004 ( 1.458 0.543 0.000) 1.556 3.028 ( 0.410 -1.299 0.000) 1.362 3.035 ( -3.539 3.532 0.000) 5.000 3.101 ( -4.006 -2.415 0.000) 4.678 3.434 ( 0.949 2.580 0.000) 2.749 3.483 ( -0.267 -1.866 0.000) 1.885 3.615 ( 0.210 10.211 0.000) 10.213 3.691 ( 3.227 -1.150 0.000) 3.425 3.751 ( 4.704 6.022 0.000) 7.642 3.863 ( -5.948 2.149 0.000) 6.325 4.103 ( 4.413 1.285 0.000) 4.596 4.261 ( 3.832 -8.670 0.000) 9.480 4.778 ( -3.152 3.096 0.000) 4.418 4.832 ( -2.250 -1.090 0.000) 2.500 5.010 ( 4.682 0.222 0.000) 4.687 5.040 ( 4.695 -2.719 0.000) 5.425 5.312 ( 4.149 1.826 0.000) 4.533 5.346 ( 3.508 -1.163 0.000) 3.696 6.143 ( 0.860 0.194 0.000) 0.882 6.147 ( 0.640 -0.160 0.000) 0.660 6.296 ( 0.865 0.534 0.000) 1.016 6.309 ( 0.471 -0.583 0.000) 0.749 7.321 ( -0.655 6.454 0.000) 6.487 7.399 ( -2.322 -1.251 0.000) 2.638 7.433 ( -0.309 1.208 0.000) 1.247 7.460 ( -1.029 -1.146 0.000) 1.541 7.541 ( -0.081 0.370 0.000) 0.379 7.550 ( -0.238 -0.416 0.000) 0.480 7.739 ( -0.837 4.609 0.000) 4.684 7.873 ( -5.219 -6.213 0.000) 8.114 8.264 ( 3.918 2.505 0.000) 4.650 8.345 ( 1.419 -4.779 0.000) 4.985 8.643 ( -3.972 5.982 0.000) 7.180 8.735 ( -3.334 -2.071 0.000) 3.925 8.914 ( 2.315 0.581 0.000) 2.387 8.933 ( 1.030 -0.494 0.000) 1.142 9.291 ( 2.832 3.163 0.000) 4.245 9.383 ( -0.961 -4.769 0.000) 4.865 ======================= Grid point 10 (8/56) ======================= q-point: ( 0.43 0.33 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 0.00e+00 0.00e+00 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 1.25e-05 1.25e-05 1.25e-05 1.25e-05 Number of triplets: 77 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.960 ( 7.965 4.570 0.000) 9.183 1.071 ( 2.361 -5.510 0.000) 5.995 1.659 ( -5.478 -0.021 0.000) 5.478 1.661 ( 16.064 7.622 0.000) 17.780 1.687 ( -4.162 -2.649 0.000) 4.934 1.835 ( 5.053 -7.222 0.000) 8.814 2.012 ( -2.507 2.219 0.000) 3.348 2.093 ( -4.215 -3.876 0.000) 5.726 2.116 ( 10.109 19.842 0.000) 22.268 2.256 ( -3.320 15.376 0.000) 15.730 2.506 ( -0.757 4.067 0.000) 4.137 2.576 ( -6.041 -2.137 0.000) 6.408 2.658 ( 1.985 -15.102 0.000) 15.231 2.705 ( 5.133 1.439 0.000) 5.331 2.737 ( -0.428 -16.593 0.000) 16.599 2.784 ( 3.582 -9.401 0.000) 10.060 2.990 ( -0.779 1.338 0.000) 1.548 3.022 ( -3.455 -1.661 0.000) 3.833 3.027 ( 0.703 0.056 0.000) 0.705 3.034 ( 0.045 -0.446 0.000) 0.449 3.455 ( 1.009 0.923 0.000) 1.368 3.474 ( -0.680 -0.698 0.000) 0.974 3.599 ( -0.888 7.114 0.000) 7.169 3.647 ( -5.346 1.666 0.000) 5.600 3.802 ( 0.972 2.036 0.000) 2.256 3.808 ( 0.340 1.752 0.000) 1.785 4.220 ( 6.057 2.753 0.000) 6.654 4.306 ( -0.931 -4.151 0.000) 4.254 4.742 ( 0.556 2.181 0.000) 2.251 4.784 ( -2.517 -1.438 0.000) 2.899 5.095 ( 2.666 -0.139 0.000) 2.669 5.109 ( 1.412 -1.351 0.000) 1.954 5.377 ( 1.958 0.730 0.000) 2.089 5.391 ( 0.722 -0.461 0.000) 0.857 6.156 ( 0.338 0.060 0.000) 0.343 6.157 ( 0.245 -0.010 0.000) 0.245 6.311 ( 0.469 0.152 0.000) 0.493 6.315 ( 0.066 -0.220 0.000) 0.230 7.328 ( 1.040 2.783 0.000) 2.971 7.357 ( -1.665 0.128 0.000) 1.670 7.432 ( 0.185 0.593 0.000) 0.622 7.441 ( -0.711 -0.227 0.000) 0.746 7.541 ( 0.106 -0.025 0.000) 0.109 7.545 ( -0.232 -0.323 0.000) 0.398 7.737 ( 0.825 0.583 0.000) 1.010 7.780 ( -3.312 -2.993 0.000) 4.464 8.336 ( 2.699 1.941 0.000) 3.324 8.367 ( 0.078 -0.376 0.000) 0.384 8.592 ( -0.031 2.178 0.000) 2.178 8.644 ( -4.241 -2.069 0.000) 4.719 8.961 ( 1.640 0.504 0.000) 1.716 8.967 ( 1.101 0.085 0.000) 1.104 9.341 ( 1.818 0.209 0.000) 1.830 9.367 ( -0.806 -2.072 0.000) 2.223 ======================= Grid point 21 (9/56) ======================= q-point: ( 0.00 0.00 0.08) 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 0.00e+00 0.00e+00 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 1.25e-05 1.25e-05 1.25e-05 1.25e-05 Number of triplets: 48 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.556 ( 0.000 0.000 28.382) 28.382 0.631 ( 0.000 0.000 31.724) 31.724 0.982 ( 0.000 0.000 48.909) 48.909 1.253 ( 0.000 0.000 8.412) 8.412 1.598 ( 0.000 0.000 -6.201) 6.201 1.680 ( 0.000 0.000 2.814) 2.814 1.784 ( 0.000 0.000 3.138) 3.138 2.080 ( 0.000 0.000 12.554) 12.554 2.224 ( 0.000 0.000 7.031) 7.031 2.552 ( 0.000 0.000 -1.545) 1.545 2.582 ( 0.000 0.000 4.715) 4.715 2.663 ( 0.000 0.000 -0.186) 0.186 2.705 ( 0.000 0.000 0.052) 0.052 2.847 ( 0.000 0.000 5.886) 5.886 2.971 ( 0.000 0.000 3.181) 3.181 3.008 ( 0.000 0.000 10.203) 10.203 3.074 ( 0.000 0.000 2.573) 2.573 3.104 ( 0.000 0.000 2.739) 2.739 3.180 ( 0.000 0.000 7.339) 7.339 3.225 ( 0.000 0.000 0.473) 0.473 3.385 ( 0.000 0.000 2.086) 2.086 3.432 ( 0.000 0.000 -1.127) 1.127 3.475 ( 0.000 0.000 3.293) 3.293 3.493 ( 0.000 0.000 -2.208) 2.208 3.546 ( 0.000 0.000 4.272) 4.272 3.883 ( 0.000 0.000 -2.400) 2.400 4.139 ( 0.000 0.000 -1.426) 1.426 4.151 ( 0.000 0.000 0.643) 0.643 4.581 ( 0.000 0.000 -3.040) 3.040 4.770 ( 0.000 0.000 -5.421) 5.421 4.909 ( 0.000 0.000 -1.433) 1.433 4.977 ( 0.000 0.000 -2.907) 2.907 5.034 ( 0.000 0.000 -2.040) 2.040 5.088 ( 0.000 0.000 -4.785) 4.785 6.205 ( 0.000 0.000 9.307) 9.307 6.231 ( 0.000 0.000 9.427) 9.427 6.409 ( 0.000 0.000 9.728) 9.728 6.506 ( 0.000 0.000 11.862) 11.862 7.086 ( 0.000 0.000 -3.676) 3.676 7.386 ( 0.000 0.000 -5.750) 5.750 7.492 ( 0.000 0.000 0.696) 0.696 7.621 ( 0.000 0.000 5.398) 5.398 7.647 ( 0.000 0.000 11.418) 11.418 7.666 ( 0.000 0.000 10.580) 10.580 8.050 ( 0.000 0.000 -0.815) 0.815 8.085 ( 0.000 0.000 -4.886) 4.886 8.235 ( 0.000 0.000 0.996) 0.996 8.524 ( 0.000 0.000 6.403) 6.403 8.582 ( 0.000 0.000 0.994) 0.994 8.754 ( 0.000 0.000 -4.431) 4.431 8.768 ( 0.000 0.000 -1.258) 1.258 8.983 ( 0.000 0.000 -2.598) 2.598 9.005 ( 0.000 0.000 -3.929) 3.929 9.378 ( 0.000 0.000 -7.921) 7.921 ======================= Grid point 22 (10/56) ======================= q-point: ( 0.14 0.00 0.08) 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 0.00e+00 0.00e+00 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 1.25e-05 1.25e-05 1.25e-05 1.25e-05 Number of triplets: 84 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.620 ( 11.985 0.000 15.554) 19.636 0.790 ( 13.068 0.000 23.886) 27.227 1.305 ( 20.849 0.000 38.097) 43.429 1.348 ( -14.305 0.000 1.388) 14.372 1.379 ( 10.530 0.000 4.383) 11.406 1.820 ( 6.864 0.000 2.143) 7.191 1.863 ( 7.084 0.000 4.499) 8.392 2.185 ( 6.992 0.000 9.187) 11.545 2.197 ( -2.888 0.000 5.765) 6.448 2.446 ( -3.920 0.000 -0.552) 3.959 2.447 ( -14.885 0.000 1.338) 14.945 2.721 ( 4.978 0.000 -1.268) 5.137 2.734 ( -0.484 0.000 1.997) 2.055 2.809 ( -3.713 0.000 4.833) 6.095 2.996 ( -1.880 0.000 5.891) 6.184 3.005 ( 2.455 0.000 3.586) 4.346 3.043 ( -1.869 0.000 3.112) 3.630 3.109 ( -0.994 0.000 4.023) 4.144 3.140 ( -1.593 0.000 2.560) 3.015 3.161 ( -2.348 0.000 3.399) 4.131 3.397 ( 1.726 0.000 2.601) 3.122 3.427 ( -3.472 0.000 5.962) 6.899 3.536 ( -0.652 0.000 3.350) 3.413 3.559 ( 5.412 0.000 -1.603) 5.644 3.564 ( 7.937 0.000 -0.970) 7.996 3.859 ( -2.130 0.000 -1.725) 2.741 4.144 ( -0.182 0.000 -1.382) 1.394 4.209 ( 5.174 0.000 -0.240) 5.180 4.751 ( 3.925 0.000 -11.581) 12.228 4.813 ( 1.140 0.000 -6.533) 6.632 4.893 ( -0.563 0.000 -0.972) 1.124 4.921 ( 3.389 0.000 -3.055) 4.563 5.142 ( 5.040 0.000 -6.073) 7.892 5.145 ( 5.713 0.000 -2.775) 6.351 6.224 ( 1.727 0.000 9.945) 10.093 6.246 ( 1.290 0.000 9.709) 9.795 6.413 ( 0.243 0.000 9.787) 9.790 6.482 ( -1.453 0.000 14.776) 14.847 7.109 ( 1.987 0.000 -4.122) 4.576 7.375 ( -1.421 0.000 -5.441) 5.624 7.509 ( 1.629 0.000 -0.222) 1.644 7.604 ( -1.544 0.000 7.663) 7.817 7.634 ( -1.186 0.000 11.940) 11.999 7.666 ( -0.064 0.000 10.150) 10.150 7.967 ( -12.132 0.000 18.764) 22.344 8.000 ( -3.940 0.000 -3.728) 5.424 8.133 ( 3.509 0.000 -2.679) 4.414 8.502 ( -4.437 0.000 2.000) 4.867 8.626 ( -6.050 0.000 -1.798) 6.311 8.644 ( 5.656 0.000 -2.673) 6.256 8.832 ( 2.597 0.000 -2.836) 3.845 8.946 ( -2.964 0.000 -3.006) 4.222 9.095 ( 6.222 0.000 -4.291) 7.558 9.397 ( -0.408 0.000 -8.804) 8.814 ======================= Grid point 23 (11/56) ======================= q-point: ( 0.29 0.00 0.08) 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 0.00e+00 0.00e+00 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 1.25e-05 1.25e-05 1.25e-05 1.25e-05 Number of triplets: 84 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.976 ( 10.518 0.000 1.985) 10.704 1.065 ( 0.449 0.000 4.312) 4.335 1.095 ( 13.868 0.000 14.431) 20.014 1.616 ( 9.772 0.000 -2.135) 10.003 1.741 ( 16.132 0.000 25.916) 30.527 1.974 ( 7.720 0.000 7.594) 10.829 2.025 ( -14.367 0.000 1.141) 14.412 2.052 ( 8.886 0.000 6.209) 10.841 2.185 ( -6.284 0.000 8.329) 10.434 2.255 ( -4.417 0.000 8.222) 9.333 2.454 ( 8.610 0.000 -1.240) 8.699 2.623 ( -7.946 0.000 5.807) 9.842 2.731 ( -3.606 0.000 -1.145) 3.783 2.776 ( -0.754 0.000 -0.043) 0.756 2.948 ( -1.096 0.000 0.479) 1.197 3.004 ( -2.506 0.000 2.634) 3.635 3.042 ( 0.866 0.000 3.473) 3.579 3.064 ( -0.705 0.000 2.312) 2.417 3.090 ( -3.602 0.000 0.993) 3.736 3.230 ( 6.920 0.000 5.220) 8.668 3.352 ( -3.733 0.000 7.890) 8.729 3.455 ( 3.643 0.000 5.067) 6.241 3.514 ( -1.505 0.000 2.074) 2.562 3.684 ( 4.717 0.000 -0.461) 4.739 3.707 ( 5.128 0.000 -0.938) 5.213 3.793 ( -3.996 0.000 0.850) 4.085 4.128 ( -0.128 0.000 -0.892) 0.901 4.338 ( 5.598 0.000 -1.553) 5.809 4.683 ( -5.637 0.000 -6.261) 8.425 4.781 ( -1.726 0.000 -5.452) 5.719 4.985 ( 5.631 0.000 -2.235) 6.058 5.038 ( 5.116 0.000 -3.639) 6.278 5.248 ( 3.930 0.000 -3.508) 5.268 5.254 ( 4.544 0.000 -7.292) 8.592 6.271 ( 2.521 0.000 11.986) 12.248 6.280 ( 1.821 0.000 11.012) 11.162 6.415 ( -0.111 0.000 9.524) 9.524 6.456 ( -1.137 0.000 14.788) 14.831 7.160 ( 2.727 0.000 -4.856) 5.569 7.332 ( -2.345 0.000 -4.942) 5.470 7.542 ( 0.491 0.000 -0.286) 0.568 7.571 ( -0.401 0.000 10.154) 10.162 7.600 ( -1.903 0.000 11.731) 11.884 7.659 ( -0.699 0.000 9.184) 9.210 7.819 ( -3.268 0.000 12.055) 12.490 7.898 ( -5.111 0.000 -3.647) 6.278 8.219 ( 4.262 0.000 -2.223) 4.807 8.419 ( -3.371 0.000 0.514) 3.410 8.543 ( -1.633 0.000 -0.915) 1.871 8.710 ( -0.598 0.000 -2.975) 3.035 8.890 ( 2.768 0.000 -2.940) 4.038 8.896 ( -0.220 0.000 -2.847) 2.855 9.214 ( 4.787 0.000 -4.512) 6.578 9.371 ( -1.460 0.000 -6.409) 6.573 ======================= Grid point 24 (12/56) ======================= q-point: ( 0.43 0.00 0.08) 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 0.00e+00 0.00e+00 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 1.25e-05 1.25e-05 1.25e-05 1.25e-05 Number of triplets: 84 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.010 ( 8.401 0.000 9.779) 12.892 1.231 ( -5.472 0.000 8.415) 10.038 1.434 ( 17.406 0.000 -6.595) 18.614 1.671 ( -4.293 0.000 -3.713) 5.676 1.825 ( -0.647 0.000 2.385) 2.471 1.907 ( -2.080 0.000 10.783) 10.982 2.117 ( 0.213 0.000 12.290) 12.292 2.122 ( 5.998 0.000 9.461) 11.202 2.141 ( -2.317 0.000 11.923) 12.146 2.199 ( 1.518 0.000 6.668) 6.838 2.500 ( -0.850 0.000 3.995) 4.085 2.590 ( -5.554 0.000 -0.876) 5.623 2.684 ( 5.457 0.000 0.468) 5.477 2.746 ( -1.773 0.000 -0.971) 2.021 2.956 ( 1.718 0.000 -0.174) 1.726 3.009 ( -2.994 0.000 0.462) 3.029 3.018 ( 5.918 0.000 6.217) 8.583 3.060 ( -0.027 0.000 2.405) 2.405 3.063 ( 0.637 0.000 3.071) 3.136 3.227 ( -9.110 0.000 8.663) 12.572 3.372 ( 5.807 0.000 0.846) 5.869 3.467 ( -3.216 0.000 0.810) 3.316 3.546 ( 4.850 0.000 6.877) 8.415 3.654 ( -5.312 0.000 5.131) 7.386 3.774 ( 1.391 0.000 -0.795) 1.602 3.775 ( 1.057 0.000 -0.909) 1.394 4.194 ( 6.367 0.000 -0.094) 6.368 4.343 ( -5.737 0.000 -0.413) 5.752 4.651 ( 3.331 0.000 -6.382) 7.199 4.734 ( -3.251 0.000 -6.292) 7.082 5.081 ( 3.111 0.000 -1.869) 3.629 5.105 ( 1.004 0.000 -2.176) 2.397 5.309 ( 1.753 0.000 -4.972) 5.272 5.316 ( 1.241 0.000 -6.434) 6.553 6.315 ( 1.251 0.000 13.405) 13.463 6.317 ( 1.339 0.000 14.737) 14.798 6.412 ( 0.117 0.000 8.869) 8.870 6.429 ( -1.351 0.000 11.815) 11.892 7.220 ( 2.886 0.000 -5.160) 5.912 7.279 ( -2.659 0.000 -4.983) 5.648 7.534 ( 0.169 0.000 5.961) 5.963 7.558 ( -1.866 0.000 9.082) 9.272 7.597 ( 1.772 0.000 5.442) 5.724 7.634 ( -1.624 0.000 6.834) 7.025 7.788 ( -0.086 0.000 6.739) 6.740 7.813 ( -2.582 0.000 1.223) 2.857 8.299 ( 3.159 0.000 -1.441) 3.472 8.357 ( -2.653 0.000 -0.301) 2.670 8.555 ( 2.585 0.000 -1.472) 2.975 8.638 ( -4.661 0.000 -2.551) 5.314 8.927 ( 1.652 0.000 -2.627) 3.103 8.935 ( 1.092 0.000 -2.823) 3.027 9.294 ( 2.843 0.000 -4.867) 5.637 9.340 ( -1.666 0.000 -5.376) 5.628 ======================= Grid point 28 (13/56) ======================= q-point: ( 0.00 0.33 0.08) 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 0.00e+00 0.00e+00 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 1.25e-05 1.25e-05 1.25e-05 1.25e-05 Number of triplets: 72 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.733 ( 0.000 14.471 20.036) 24.716 0.794 ( 0.000 18.224 17.116) 25.001 1.064 ( 0.000 -14.321 11.465) 18.345 1.263 ( 0.000 -22.535 1.976) 22.621 1.399 ( 0.000 28.371 33.808) 44.135 1.800 ( 0.000 -7.512 8.202) 11.122 1.824 ( 0.000 12.052 1.568) 12.154 2.145 ( 0.000 0.940 11.013) 11.053 2.229 ( 0.000 -0.339 7.222) 7.230 2.248 ( 0.000 -20.046 4.979) 20.655 2.681 ( 0.000 7.408 2.305) 7.758 2.685 ( 0.000 0.884 -0.099) 0.890 2.701 ( 0.000 0.211 0.161) 0.265 2.784 ( 0.000 -2.691 1.659) 3.161 2.898 ( 0.000 -4.026 3.391) 5.264 2.956 ( 0.000 -8.052 4.722) 9.334 3.019 ( 0.000 2.009 8.082) 8.327 3.066 ( 0.000 -1.548 4.973) 5.208 3.231 ( 0.000 0.532 0.356) 0.640 3.235 ( 0.000 0.617 1.058) 1.225 3.432 ( 0.000 3.606 1.448) 3.885 3.449 ( 0.000 1.718 -1.544) 2.310 3.481 ( 0.000 -1.156 -2.032) 2.338 3.499 ( 0.000 -2.163 0.947) 2.361 3.712 ( 0.000 13.095 5.316) 14.132 3.964 ( 0.000 -11.321 1.621) 11.437 4.004 ( 0.000 10.356 -1.802) 10.512 4.174 ( 0.000 -3.501 -1.781) 3.928 4.613 ( 0.000 3.250 -3.344) 4.664 4.716 ( 0.000 -5.976 -5.431) 8.075 4.973 ( 0.000 3.867 -4.632) 6.034 5.021 ( 0.000 -1.266 -2.931) 3.193 5.043 ( 0.000 3.855 -4.791) 6.149 5.086 ( 0.000 -0.559 -4.993) 5.024 6.212 ( 0.000 0.580 9.178) 9.196 6.225 ( 0.000 -0.540 9.270) 9.286 6.417 ( 0.000 0.827 11.303) 11.334 6.450 ( 0.000 -2.622 13.902) 14.147 7.259 ( 0.000 8.754 -9.048) 12.590 7.362 ( 0.000 -2.465 -6.360) 6.821 7.534 ( 0.000 3.936 0.662) 3.992 7.604 ( 0.000 -1.938 4.416) 4.822 7.652 ( 0.000 0.398 11.225) 11.232 7.661 ( 0.000 -0.412 10.886) 10.894 8.007 ( 0.000 -2.156 4.214) 4.733 8.032 ( 0.000 -3.727 -1.593) 4.053 8.241 ( 0.000 0.602 1.964) 2.054 8.292 ( 0.000 -6.319 8.831) 10.859 8.616 ( 0.000 4.429 -2.741) 5.208 8.711 ( 0.000 -3.896 -4.036) 5.609 8.977 ( 0.000 1.100 -3.266) 3.446 8.995 ( 0.000 -0.820 -3.487) 3.582 9.120 ( 0.000 13.320 -9.839) 16.560 9.314 ( 0.000 -6.112 -8.404) 10.392 ======================= Grid point 29 (14/56) ======================= q-point: ( 0.14 0.33 0.08) 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 0.00e+00 0.00e+00 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 1.25e-05 1.25e-05 1.25e-05 1.25e-05 Number of triplets: 126 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.774 ( 5.193 11.958 15.966) 20.612 0.942 ( 12.705 15.717 11.779) 23.392 1.071 ( -1.514 -14.866 9.542) 17.730 1.328 ( 7.208 -16.291 -0.057) 17.814 1.617 ( 17.029 20.770 29.777) 40.101 1.745 ( 1.758 6.676 8.876) 11.244 1.972 ( 6.150 -0.616 0.488) 6.200 2.168 ( 0.963 2.000 9.364) 9.623 2.217 ( -0.490 -0.883 7.461) 7.529 2.306 ( 2.985 -17.878 5.527) 18.949 2.541 ( -6.738 6.473 -0.091) 9.343 2.663 ( -0.799 -2.144 1.972) 3.020 2.712 ( -1.027 1.780 1.876) 2.782 2.771 ( -3.487 -1.987 2.686) 4.830 2.863 ( -2.988 -4.392 4.663) 7.069 2.929 ( -2.447 -8.613 4.558) 10.047 3.027 ( 0.812 1.062 5.784) 5.937 3.063 ( -0.362 -1.592 4.484) 4.772 3.131 ( -5.576 2.450 0.269) 6.096 3.185 ( -3.995 -1.710 0.112) 4.347 3.435 ( 0.573 3.294 1.430) 3.637 3.494 ( -0.108 -1.775 0.669) 1.900 3.557 ( 6.247 0.530 -1.318) 6.406 3.570 ( 6.465 -0.332 -1.459) 6.636 3.706 ( 0.348 14.254 5.562) 15.305 3.959 ( -1.457 -4.007 1.210) 4.432 4.017 ( 1.871 3.451 -1.410) 4.171 4.190 ( 2.043 -5.079 -0.581) 5.506 4.716 ( 5.031 1.070 -5.705) 7.682 4.787 ( 3.844 -4.431 -6.359) 8.652 4.925 ( -1.132 1.374 -3.381) 3.821 4.933 ( -1.983 0.819 -3.171) 3.829 5.159 ( 5.539 1.026 -4.769) 7.381 5.162 ( 5.257 0.786 -5.332) 7.528 6.230 ( 1.586 0.471 9.786) 9.925 6.240 ( 1.383 -0.479 9.694) 9.804 6.421 ( 0.255 0.826 11.334) 11.367 6.449 ( -0.101 -1.917 14.131) 14.261 7.243 ( -0.875 8.071 -7.403) 10.987 7.350 ( -1.245 -2.679 -6.222) 6.888 7.544 ( 0.740 3.064 1.189) 3.368 7.593 ( -1.079 -1.226 6.613) 6.812 7.643 ( -0.746 0.888 11.117) 11.178 7.663 ( 0.055 -0.573 10.394) 10.410 7.921 ( -7.065 -0.999 10.097) 12.364 7.964 ( -5.292 -3.755 -1.327) 6.623 8.196 ( 1.267 5.190 1.551) 5.564 8.335 ( 0.650 -8.516 2.456) 8.887 8.656 ( 2.087 3.924 -2.717) 5.209 8.730 ( 0.133 -1.584 -3.714) 4.040 8.881 ( -4.161 4.258 -2.863) 6.606 8.935 ( -3.608 -1.274 -3.070) 4.905 9.169 ( 3.507 7.116 -5.606) 9.714 9.325 ( 0.084 -6.479 -7.697) 10.061 ======================= Grid point 30 (15/56) ======================= q-point: ( 0.29 0.33 0.08) 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 0.00e+00 0.00e+00 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 1.25e-05 1.25e-05 1.25e-05 1.25e-05 Number of triplets: 126 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.946 ( 8.100 0.868 9.992) 12.892 1.015 ( 1.025 -4.317 8.623) 9.697 1.269 ( 16.407 12.996 2.942) 21.136 1.538 ( 10.463 -10.035 -2.973) 14.799 1.829 ( 4.135 1.629 8.282) 9.399 1.915 ( -1.188 -1.940 10.953) 11.187 2.036 ( 7.666 12.944 13.027) 19.900 2.169 ( 1.340 3.759 5.801) 7.041 2.193 ( -2.490 0.892 7.559) 8.009 2.326 ( 0.344 0.126 6.742) 6.751 2.536 ( 5.070 5.221 -0.449) 7.292 2.628 ( -4.519 -0.537 1.355) 4.748 2.672 ( -3.311 -4.667 2.772) 6.359 2.720 ( 1.762 -3.294 3.549) 5.152 2.791 ( -1.647 -10.221 8.443) 13.359 2.869 ( -2.703 -11.387 5.752) 13.040 3.020 ( -3.313 3.147 -0.620) 4.611 3.042 ( -0.131 -0.215 3.492) 3.501 3.066 ( -0.579 -0.449 2.921) 3.012 3.105 ( -3.037 -2.861 1.226) 4.348 3.455 ( 1.308 2.289 1.981) 3.298 3.491 ( -0.089 -0.834 1.045) 1.340 3.642 ( 1.293 5.172 1.704) 5.597 3.685 ( 3.700 -1.062 -0.605) 3.897 3.754 ( 3.263 8.203 1.088) 8.895 3.883 ( -5.333 2.098 2.355) 6.196 4.087 ( 4.647 1.888 -1.219) 5.162 4.255 ( 3.545 -8.223 -0.322) 8.960 4.715 ( -3.018 3.288 -6.136) 7.587 4.776 ( -2.498 -1.516 -5.854) 6.543 4.984 ( 5.302 0.335 -2.041) 5.692 5.009 ( 5.438 -1.980 -2.547) 6.322 5.260 ( 3.792 0.709 -4.534) 5.953 5.264 ( 3.999 0.399 -6.469) 7.616 6.273 ( 2.346 0.180 11.681) 11.915 6.277 ( 2.005 -0.203 11.195) 11.375 6.422 ( -0.218 0.722 10.884) 10.910 6.442 ( -0.614 -1.074 13.491) 13.547 7.237 ( 0.317 5.440 -5.990) 8.098 7.317 ( -1.660 -1.938 -5.700) 6.245 7.546 ( -1.017 0.693 3.964) 4.150 7.564 ( -1.291 -0.733 8.537) 8.665 7.629 ( -0.283 2.414 9.263) 9.576 7.662 ( -0.150 -0.199 9.793) 9.797 7.803 ( -3.528 -0.332 7.676) 8.455 7.850 ( -4.869 -3.964 -1.491) 6.453 8.257 ( 3.560 3.514 -0.507) 5.027 8.348 ( 0.846 -4.851 0.592) 4.959 8.623 ( -3.709 5.310 -1.875) 6.743 8.704 ( -2.996 -1.778 -2.907) 4.538 8.884 ( 2.299 0.435 -2.791) 3.642 8.900 ( 1.202 -0.464 -3.066) 3.326 9.241 ( 3.067 2.854 -4.668) 6.273 9.323 ( -0.160 -4.133 -5.689) 7.034 ======================= Grid point 31 (16/56) ======================= q-point: ( 0.43 0.33 0.08) 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 0.00e+00 0.00e+00 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 1.25e-05 1.25e-05 1.25e-05 1.25e-05 Number of triplets: 126 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.053 ( 7.217 3.846 8.979) 12.145 1.152 ( 2.650 -5.291 7.681) 9.696 1.527 ( 5.307 5.958 -4.857) 9.341 1.626 ( -3.355 -3.708 -3.796) 6.278 1.829 ( 4.321 3.042 7.402) 9.095 1.930 ( 3.962 -3.943 6.290) 8.414 2.083 ( -2.712 1.913 6.438) 7.244 2.165 ( -4.008 -3.755 6.221) 8.299 2.242 ( 4.550 11.849 11.533) 17.150 2.300 ( -2.035 9.426 5.898) 11.304 2.543 ( 0.062 3.450 2.435) 4.224 2.607 ( -4.090 1.890 2.972) 5.398 2.667 ( 2.685 -5.061 -1.040) 5.823 2.719 ( -0.703 -1.503 0.953) 1.914 2.825 ( 5.266 -11.320 10.261) 16.161 2.886 ( 2.521 -13.198 11.467) 17.664 2.981 ( -0.442 0.944 -0.135) 1.051 3.007 ( -2.562 -1.267 -0.180) 2.864 3.060 ( -0.085 -0.204 2.403) 2.413 3.070 ( -0.873 -1.588 3.482) 3.926 3.481 ( 0.964 2.239 2.168) 3.263 3.494 ( 0.195 0.669 2.764) 2.851 3.634 ( -0.725 4.750 3.133) 5.736 3.678 ( -4.044 0.086 2.606) 4.812 3.799 ( 1.083 2.510 -0.087) 2.735 3.809 ( -0.533 2.348 0.715) 2.511 4.207 ( 5.960 2.238 -1.041) 6.451 4.293 ( -1.133 -4.550 -1.037) 4.803 4.679 ( 0.501 2.351 -6.013) 6.475 4.722 ( -2.656 -1.355 -6.070) 6.762 5.076 ( 2.760 -0.044 -1.652) 3.217 5.089 ( 1.692 -1.103 -1.839) 2.732 5.316 ( 1.493 0.439 -5.210) 5.437 5.320 ( 1.227 0.134 -5.972) 6.098 6.316 ( 1.333 0.059 13.869) 13.933 6.317 ( 1.362 -0.012 14.553) 14.617 6.414 ( -0.282 0.290 9.434) 9.443 6.423 ( -0.995 -0.490 10.939) 10.995 7.254 ( 1.220 2.473 -5.529) 6.178 7.284 ( -1.485 -0.119 -5.413) 5.614 7.523 ( -0.480 -0.443 5.634) 5.671 7.534 ( -1.375 -1.373 6.955) 7.222 7.636 ( 0.795 2.581 7.758) 8.215 7.654 ( -0.689 1.184 8.884) 8.988 7.763 ( -0.563 -1.653 4.481) 4.809 7.777 ( -1.969 -2.741 1.318) 3.623 8.326 ( 2.732 2.209 -0.920) 3.632 8.360 ( -0.247 -0.494 -0.529) 0.765 8.574 ( -0.181 1.934 -1.689) 2.574 8.620 ( -3.922 -1.820 -2.286) 4.891 8.932 ( 1.657 0.408 -2.785) 3.266 8.937 ( 1.181 0.038 -2.894) 3.126 9.292 ( 1.737 0.250 -4.729) 5.044 9.316 ( -0.598 -1.791 -5.002) 5.347 ======================= Grid point 42 (17/56) ======================= q-point: ( 0.00 0.00 0.17) 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 0.00e+00 0.00e+00 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 1.25e-05 1.25e-05 1.25e-05 1.25e-05 Number of triplets: 56 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.098 ( 0.000 0.000 26.978) 26.978 1.217 ( 0.000 0.000 27.844) 27.844 1.489 ( 0.000 0.000 15.660) 15.660 1.541 ( 0.000 0.000 0.285) 0.285 1.761 ( 0.000 0.000 5.708) 5.708 1.873 ( 0.000 0.000 6.030) 6.030 1.879 ( 0.000 0.000 42.350) 42.350 2.187 ( 0.000 0.000 -0.227) 0.227 2.343 ( 0.000 0.000 3.645) 3.645 2.652 ( 0.000 0.000 -1.099) 1.099 2.653 ( 0.000 0.000 9.355) 9.355 2.714 ( 0.000 0.000 8.576) 8.576 2.724 ( 0.000 0.000 1.867) 1.867 2.969 ( 0.000 0.000 5.887) 5.887 3.058 ( 0.000 0.000 5.389) 5.389 3.118 ( 0.000 0.000 1.531) 1.531 3.127 ( 0.000 0.000 3.105) 3.105 3.246 ( 0.000 0.000 1.876) 1.876 3.285 ( 0.000 0.000 13.746) 13.746 3.292 ( 0.000 0.000 3.628) 3.628 3.413 ( 0.000 0.000 0.318) 0.318 3.429 ( 0.000 0.000 2.084) 2.084 3.436 ( 0.000 0.000 -3.295) 3.295 3.524 ( 0.000 0.000 1.528) 1.528 3.759 ( 0.000 0.000 16.390) 16.390 3.834 ( 0.000 0.000 -1.804) 1.804 4.113 ( 0.000 0.000 -0.822) 0.822 4.177 ( 0.000 0.000 1.930) 1.930 4.497 ( 0.000 0.000 -5.646) 5.646 4.620 ( 0.000 0.000 -9.607) 9.607 4.872 ( 0.000 0.000 -2.199) 2.199 4.907 ( 0.000 0.000 -3.928) 3.928 4.971 ( 0.000 0.000 -6.685) 6.685 4.991 ( 0.000 0.000 -2.155) 2.155 6.438 ( 0.000 0.000 13.661) 13.661 6.462 ( 0.000 0.000 13.437) 13.437 6.621 ( 0.000 0.000 10.257) 10.257 6.750 ( 0.000 0.000 10.795) 10.795 7.015 ( 0.000 0.000 -3.218) 3.218 7.267 ( 0.000 0.000 -6.267) 6.267 7.535 ( 0.000 0.000 4.276) 4.276 7.706 ( 0.000 0.000 3.033) 3.033 7.894 ( 0.000 0.000 8.683) 8.683 7.904 ( 0.000 0.000 12.473) 12.473 7.995 ( 0.000 0.000 0.147) 0.147 8.026 ( 0.000 0.000 -1.614) 1.614 8.262 ( 0.000 0.000 1.617) 1.617 8.523 ( 0.000 0.000 -2.626) 2.626 8.639 ( 0.000 0.000 -6.776) 6.776 8.738 ( 0.000 0.000 -1.664) 1.664 8.750 ( 0.000 0.000 10.766) 10.766 8.917 ( 0.000 0.000 -3.807) 3.807 8.925 ( 0.000 0.000 -3.912) 3.912 9.187 ( 0.000 0.000 -10.850) 10.850 ======================= Grid point 43 (18/56) ======================= q-point: ( 0.14 0.00 0.17) 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 0.00e+00 0.00e+00 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 1.25e-05 1.25e-05 1.25e-05 1.25e-05 Number of triplets: 86 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.022 ( -3.057 0.000 23.027) 23.229 1.277 ( 5.329 0.000 23.614) 24.208 1.410 ( -9.146 0.000 5.719) 10.787 1.519 ( 3.260 0.000 10.882) 11.359 1.842 ( 5.854 0.000 4.072) 7.131 1.982 ( 8.919 0.000 7.624) 11.733 2.097 ( 15.781 0.000 36.574) 39.833 2.257 ( 6.056 0.000 -1.661) 6.279 2.280 ( -6.577 0.000 1.978) 6.868 2.500 ( -9.287 0.000 3.287) 9.851 2.562 ( -5.014 0.000 11.221) 12.291 2.765 ( 1.007 0.000 1.031) 1.441 2.774 ( 1.671 0.000 5.459) 5.709 2.908 ( -5.883 0.000 4.940) 7.682 3.034 ( -4.642 0.000 1.538) 4.890 3.087 ( 2.104 0.000 4.143) 4.646 3.154 ( -1.396 0.000 4.947) 5.140 3.164 ( -3.530 0.000 3.044) 4.661 3.215 ( -5.122 0.000 2.347) 5.634 3.285 ( 0.881 0.000 9.343) 9.385 3.456 ( 4.850 0.000 2.683) 5.542 3.500 ( 0.882 0.000 0.230) 0.912 3.530 ( 3.443 0.000 -0.260) 3.453 3.558 ( 7.572 0.000 2.023) 7.837 3.745 ( -1.263 0.000 16.415) 16.463 3.829 ( 0.436 0.000 -0.242) 0.498 4.122 ( 0.292 0.000 -0.376) 0.476 4.211 ( 3.208 0.000 0.364) 3.229 4.560 ( 3.006 0.000 -8.421) 8.941 4.642 ( 0.728 0.000 -10.424) 10.449 4.869 ( 0.351 0.000 -1.490) 1.531 4.869 ( 1.889 0.000 -2.503) 3.135 5.030 ( 4.292 0.000 -5.719) 7.150 5.082 ( 5.265 0.000 -3.442) 6.291 6.465 ( 2.543 0.000 13.793) 14.026 6.481 ( 1.686 0.000 13.518) 13.623 6.630 ( 0.750 0.000 10.808) 10.834 6.754 ( 0.238 0.000 11.430) 11.432 7.030 ( 1.351 0.000 -3.542) 3.791 7.261 ( -0.686 0.000 -5.944) 5.983 7.531 ( -0.358 0.000 3.118) 3.138 7.718 ( 0.988 0.000 3.965) 4.086 7.887 ( -3.487 0.000 3.033) 4.621 7.897 ( 0.241 0.000 7.973) 7.977 7.919 ( -3.131 0.000 9.983) 10.463 8.085 ( 3.520 0.000 -2.055) 4.076 8.200 ( -5.303 0.000 6.045) 8.041 8.540 ( -0.538 0.000 -1.201) 1.316 8.575 ( -3.957 0.000 -3.485) 5.273 8.672 ( -3.980 0.000 7.071) 8.114 8.763 ( 1.969 0.000 -3.829) 4.306 8.877 ( -2.864 0.000 -3.549) 4.560 9.000 ( 5.379 0.000 -4.904) 7.280 9.209 ( 1.111 0.000 -10.018) 10.079 ======================= Grid point 44 (19/56) ======================= q-point: ( 0.29 0.00 0.17) 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 0.00e+00 0.00e+00 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 1.25e-05 1.25e-05 1.25e-05 1.25e-05 Number of triplets: 86 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.084 ( 9.061 0.000 9.615) 13.212 1.243 ( -4.787 0.000 12.028) 12.946 1.415 ( 6.393 0.000 14.889) 16.203 1.610 ( 3.892 0.000 4.002) 5.582 1.982 ( 6.930 0.000 2.746) 7.454 2.064 ( -11.567 0.000 3.253) 12.016 2.170 ( 6.401 0.000 4.911) 8.068 2.351 ( 1.181 0.000 19.613) 19.648 2.358 ( 3.608 0.000 2.228) 4.240 2.368 ( -1.601 0.000 9.256) 9.393 2.533 ( 4.692 0.000 11.388) 12.317 2.720 ( -7.326 0.000 2.715) 7.812 2.759 ( -1.830 0.000 5.524) 5.819 2.785 ( -2.869 0.000 1.531) 3.252 2.964 ( -1.414 0.000 2.369) 2.759 3.089 ( -1.429 0.000 4.239) 4.473 3.106 ( -2.292 0.000 0.988) 2.496 3.120 ( -1.841 0.000 3.900) 4.313 3.148 ( 0.756 0.000 7.394) 7.433 3.344 ( 4.243 0.000 5.742) 7.140 3.472 ( -2.295 0.000 3.906) 4.530 3.569 ( 5.316 0.000 5.060) 7.340 3.610 ( 1.744 0.000 1.230) 2.135 3.699 ( 5.378 0.000 1.967) 5.726 3.735 ( 1.224 0.000 9.778) 9.855 3.844 ( -0.667 0.000 6.603) 6.637 4.122 ( 0.982 0.000 0.759) 1.242 4.303 ( 5.022 0.000 -2.230) 5.495 4.543 ( -3.770 0.000 -6.765) 7.744 4.625 ( -1.880 0.000 -9.937) 10.113 4.943 ( 5.241 0.000 -1.951) 5.592 4.970 ( 5.901 0.000 -3.090) 6.661 5.121 ( 3.969 0.000 -6.270) 7.421 5.172 ( 3.096 0.000 -3.865) 4.952 6.529 ( 2.684 0.000 13.699) 13.959 6.539 ( 4.184 0.000 13.957) 14.571 6.644 ( 0.319 0.000 12.573) 12.577 6.751 ( -0.730 0.000 13.042) 13.063 7.069 ( 2.239 0.000 -4.090) 4.663 7.235 ( -1.728 0.000 -4.695) 5.003 7.520 ( -0.676 0.000 -0.279) 0.731 7.744 ( -7.882 0.000 -3.491) 8.621 7.745 ( 1.656 0.000 6.591) 6.796 7.885 ( -1.506 0.000 14.311) 14.390 7.911 ( 0.735 0.000 9.145) 9.174 8.074 ( -5.698 0.000 11.088) 12.467 8.169 ( 4.419 0.000 -2.647) 5.151 8.458 ( -5.000 0.000 3.618) 6.171 8.518 ( -1.204 0.000 -1.671) 2.060 8.641 ( -1.776 0.000 -3.841) 4.231 8.815 ( 2.790 0.000 -4.395) 5.206 8.841 ( 0.358 0.000 -2.289) 2.317 9.105 ( 4.130 0.000 -6.226) 7.471 9.218 ( -0.226 0.000 -8.767) 8.770 ======================= Grid point 45 (20/56) ======================= q-point: ( 0.43 0.00 0.17) 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 0.00e+00 0.00e+00 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 1.25e-05 1.25e-05 1.25e-05 1.25e-05 Number of triplets: 86 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.248 ( 6.299 0.000 13.605) 14.993 1.356 ( 13.726 0.000 -1.302) 13.787 1.426 ( -7.099 0.000 10.111) 12.354 1.594 ( -6.791 0.000 -2.720) 7.316 1.950 ( 3.040 0.000 9.258) 9.744 2.062 ( -2.620 0.000 6.048) 6.591 2.244 ( 3.872 0.000 2.474) 4.595 2.279 ( 0.489 0.000 5.557) 5.578 2.412 ( 0.034 0.000 10.489) 10.489 2.416 ( -2.961 0.000 11.103) 11.491 2.563 ( 0.812 0.000 -0.788) 1.131 2.576 ( -2.751 0.000 3.904) 4.776 2.737 ( -1.924 0.000 0.541) 1.998 2.737 ( -1.510 0.000 5.968) 6.156 2.977 ( 2.078 0.000 2.892) 3.561 3.033 ( -3.154 0.000 2.319) 3.915 3.088 ( 0.563 0.000 2.291) 2.359 3.104 ( -0.852 0.000 2.031) 2.202 3.252 ( 8.242 0.000 13.264) 15.616 3.399 ( -4.985 0.000 6.936) 8.542 3.458 ( 6.679 0.000 8.249) 10.614 3.590 ( -3.888 0.000 9.917) 10.652 3.665 ( 3.817 0.000 3.604) 5.249 3.757 ( -5.042 0.000 5.145) 7.204 3.775 ( 1.794 0.000 2.898) 3.408 3.778 ( 0.809 0.000 4.029) 4.110 4.212 ( 6.822 0.000 2.362) 7.220 4.348 ( -3.807 0.000 1.067) 3.953 4.493 ( 2.133 0.000 -8.922) 9.173 4.570 ( -3.452 0.000 -9.894) 10.479 5.039 ( 3.136 0.000 -2.332) 3.908 5.057 ( 1.708 0.000 -2.515) 3.040 5.188 ( 2.183 0.000 -6.290) 6.658 5.209 ( 0.317 0.000 -4.882) 4.892 6.586 ( 2.542 0.000 13.457) 13.696 6.618 ( 1.138 0.000 11.158) 11.216 6.648 ( 1.935 0.000 17.400) 17.507 6.715 ( -2.728 0.000 15.147) 15.391 7.123 ( 2.932 0.000 -4.262) 5.173 7.187 ( -2.847 0.000 -4.006) 4.915 7.520 ( 1.377 0.000 -3.311) 3.586 7.594 ( -5.672 0.000 -3.987) 6.933 7.789 ( 2.433 0.000 9.785) 10.083 7.842 ( -2.439 0.000 12.727) 12.959 7.934 ( 1.536 0.000 9.298) 9.424 7.981 ( -3.120 0.000 10.883) 11.322 8.266 ( 4.637 0.000 -1.508) 4.876 8.361 ( -4.369 0.000 1.040) 4.491 8.522 ( 1.494 0.000 -1.783) 2.327 8.577 ( -3.410 0.000 -3.419) 4.829 8.865 ( 1.538 0.000 -3.993) 4.279 8.869 ( 1.143 0.000 -3.041) 3.249 9.171 ( 2.185 0.000 -7.322) 7.642 9.204 ( -1.079 0.000 -8.103) 8.174 ======================= Grid point 49 (21/56) ======================= q-point: ( 0.00 0.33 0.17) 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 0.00e+00 0.00e+00 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 1.25e-05 1.25e-05 1.25e-05 1.25e-05 Number of triplets: 76 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.172 ( 0.000 6.734 23.654) 24.594 1.219 ( 0.000 2.849 23.611) 23.782 1.354 ( 0.000 -9.112 17.572) 19.794 1.382 ( 0.000 -10.682 9.722) 14.444 1.839 ( 0.000 4.224 5.861) 7.224 1.896 ( 0.000 -0.648 3.985) 4.038 2.126 ( 0.000 19.093 32.128) 37.373 2.264 ( 0.000 5.722 1.419) 5.895 2.353 ( 0.000 0.163 4.448) 4.451 2.501 ( 0.000 -11.808 13.675) 18.068 2.696 ( 0.000 0.602 2.473) 2.545 2.710 ( 0.000 -1.245 0.957) 1.571 2.764 ( 0.000 3.592 6.265) 7.222 2.874 ( 0.000 -8.110 8.128) 11.483 2.970 ( 0.000 -1.288 3.908) 4.115 3.052 ( 0.000 -6.898 5.871) 9.058 3.195 ( 0.000 1.922 7.577) 7.817 3.197 ( 0.000 -0.987 7.424) 7.489 3.242 ( 0.000 0.446 0.787) 0.905 3.273 ( 0.000 -1.607 4.093) 4.397 3.413 ( 0.000 0.811 -1.922) 2.086 3.429 ( 0.000 -0.610 -2.625) 2.695 3.460 ( 0.000 2.703 0.867) 2.838 3.516 ( 0.000 -1.968 0.727) 2.099 3.863 ( 0.000 6.204 8.287) 10.352 3.987 ( 0.000 11.819 2.126) 12.009 4.010 ( 0.000 -7.378 2.732) 7.868 4.161 ( 0.000 -3.971 0.942) 4.081 4.521 ( 0.000 2.317 -6.128) 6.552 4.584 ( 0.000 -3.215 -8.137) 8.749 4.908 ( 0.000 3.062 -2.489) 3.946 4.936 ( 0.000 1.986 -5.836) 6.165 4.960 ( 0.000 -1.356 -4.835) 5.022 4.973 ( 0.000 -1.575 -4.414) 4.687 6.439 ( 0.000 0.221 13.251) 13.253 6.450 ( 0.000 -0.811 12.991) 13.016 6.655 ( 0.000 2.736 11.187) 11.517 6.714 ( 0.000 -2.693 11.472) 11.784 7.116 ( 0.000 7.306 -5.810) 9.334 7.234 ( 0.000 -3.495 -6.547) 7.422 7.560 ( 0.000 2.755 2.658) 3.828 7.648 ( 0.000 -4.831 0.876) 4.910 7.893 ( 0.000 0.059 10.409) 10.409 7.899 ( 0.000 -0.383 12.024) 12.030 8.021 ( 0.000 1.485 1.499) 2.110 8.031 ( 0.000 0.269 -0.387) 0.472 8.307 ( 0.000 5.066 4.553) 6.811 8.483 ( 0.000 -11.370 8.541) 14.221 8.555 ( 0.000 2.542 -3.163) 4.058 8.613 ( 0.000 -2.403 -5.681) 6.168 8.913 ( 0.000 0.837 -3.247) 3.354 8.922 ( 0.000 -0.307 -3.751) 3.763 8.986 ( 0.000 8.990 -4.430) 10.022 9.134 ( 0.000 -5.027 -9.279) 10.554 ======================= Grid point 50 (22/56) ======================= q-point: ( 0.14 0.33 0.17) 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 0.00e+00 0.00e+00 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 1.25e-05 1.25e-05 1.25e-05 1.25e-05 Number of triplets: 127 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.116 ( -2.196 8.522 19.042) 20.978 1.286 ( 4.285 1.753 18.908) 19.467 1.311 ( -3.506 -7.634 15.372) 17.518 1.405 ( 3.832 -8.578 8.059) 12.377 1.881 ( 3.964 4.581 6.530) 8.907 1.987 ( 6.052 -3.881 3.976) 8.216 2.260 ( 9.498 13.289 27.541) 32.021 2.286 ( 0.388 5.111 4.185) 6.617 2.333 ( -0.551 1.522 3.282) 3.659 2.484 ( -1.745 -3.930 6.757) 8.009 2.599 ( -4.311 3.649 8.596) 10.285 2.704 ( -0.731 -5.240 1.972) 5.646 2.787 ( -0.047 1.548 5.097) 5.327 2.867 ( -1.492 -3.339 8.160) 8.942 2.972 ( 0.541 -6.563 6.623) 9.340 3.024 ( -2.347 -6.035 5.308) 8.373 3.119 ( -5.574 2.454 2.504) 6.585 3.177 ( -2.415 0.091 4.812) 5.385 3.191 ( -4.994 -1.527 2.614) 5.840 3.215 ( 0.115 -2.374 8.624) 8.945 3.460 ( 1.644 2.225 0.793) 2.878 3.504 ( 2.074 -1.164 -0.096) 2.380 3.525 ( 5.970 0.550 -1.751) 6.246 3.547 ( 5.206 -1.086 0.055) 5.318 3.843 ( -1.401 6.897 6.906) 9.860 4.006 ( 0.741 -4.875 0.855) 5.005 4.009 ( 0.863 9.080 5.131) 10.465 4.195 ( 2.863 -4.549 1.407) 5.556 4.572 ( 2.527 1.875 -8.329) 8.904 4.624 ( 2.051 -2.210 -9.776) 10.230 4.873 ( 0.278 0.730 -2.186) 2.321 4.880 ( 0.138 0.230 -2.400) 2.415 5.046 ( 4.838 1.322 -5.732) 7.616 5.072 ( 5.260 -0.962 -4.514) 6.998 6.465 ( 2.358 0.049 13.420) 13.626 6.471 ( 1.955 -0.592 13.181) 13.338 6.664 ( 0.697 2.712 11.632) 11.965 6.721 ( 0.556 -2.547 11.899) 12.181 7.116 ( 0.133 6.470 -5.484) 8.482 7.226 ( -0.684 -3.508 -6.170) 7.130 7.560 ( -0.093 3.068 1.713) 3.515 7.653 ( 0.223 -5.116 0.639) 5.161 7.895 ( -0.284 -0.010 11.850) 11.854 7.896 ( -0.054 -0.072 10.055) 10.055 7.958 ( -4.424 3.642 3.415) 6.671 8.038 ( -1.176 -3.641 1.532) 4.121 8.269 ( -2.185 5.947 5.078) 8.119 8.426 ( -3.291 -8.623 5.684) 10.840 8.591 ( 2.029 2.759 -3.748) 5.077 8.651 ( 1.431 -2.403 -3.690) 4.630 8.826 ( -4.071 3.145 -2.553) 5.743 8.866 ( -3.453 -1.070 -3.636) 5.127 9.057 ( 3.941 4.968 -5.427) 8.347 9.162 ( 1.656 -4.296 -8.464) 9.635 ======================= Grid point 51 (23/56) ======================= q-point: ( 0.29 0.33 0.17) 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 0.00e+00 0.00e+00 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 1.25e-05 1.25e-05 1.25e-05 1.25e-05 Number of triplets: 127 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.150 ( 5.667 5.092 10.307) 12.817 1.229 ( -1.482 -1.901 12.598) 12.826 1.423 ( 6.804 2.139 10.826) 12.964 1.530 ( 6.227 -6.683 3.381) 9.740 1.957 ( 2.040 1.147 5.937) 6.381 2.028 ( -3.932 -4.282 5.351) 7.901 2.252 ( 1.500 4.943 2.515) 5.745 2.306 ( -2.314 -1.253 3.869) 4.679 2.437 ( 4.473 5.938 15.438) 17.135 2.466 ( -1.414 3.696 6.084) 7.258 2.581 ( 0.089 3.010 4.677) 5.563 2.662 ( -2.934 -4.257 2.257) 5.642 2.758 ( -1.248 2.682 8.424) 8.928 2.830 ( -1.355 3.913 7.301) 8.393 2.972 ( -0.571 -7.825 8.401) 11.495 3.022 ( -3.133 3.685 1.371) 5.027 3.033 ( 4.713 -9.367 9.564) 14.192 3.089 ( -3.898 -2.397 1.658) 4.867 3.151 ( -0.599 1.573 7.136) 7.332 3.220 ( 0.377 -5.675 10.180) 11.662 3.502 ( 2.142 1.589 2.901) 3.941 3.529 ( 1.658 -1.075 2.579) 3.248 3.639 ( 4.003 1.088 -1.681) 4.476 3.666 ( 4.386 -1.613 -1.066) 4.793 3.825 ( -0.056 7.192 5.655) 9.149 3.967 ( -3.512 -1.957 5.828) 7.080 4.085 ( 4.955 6.195 2.284) 8.255 4.261 ( 2.922 -6.021 1.145) 6.790 4.566 ( -2.311 2.759 -8.274) 9.023 4.619 ( -1.943 -1.402 -9.548) 9.844 4.946 ( 5.270 0.413 -1.812) 5.588 4.961 ( 5.564 -0.798 -2.317) 6.080 5.139 ( 3.750 1.388 -6.082) 7.278 5.164 ( 3.316 -0.863 -4.852) 5.940 6.527 ( 3.173 0.050 13.509) 13.876 6.533 ( 3.896 -0.447 13.877) 14.421 6.675 ( 0.044 2.493 13.084) 13.319 6.726 ( -0.376 -2.154 13.287) 13.466 7.125 ( 0.753 4.474 -5.063) 6.798 7.207 ( -1.097 -2.822 -5.221) 6.036 7.548 ( -1.069 2.944 -0.791) 3.231 7.638 ( -2.220 -5.252 -1.168) 5.821 7.847 ( -3.291 4.781 5.309) 7.866 7.889 ( -1.582 0.260 14.174) 14.265 7.902 ( 0.335 -0.143 9.368) 9.375 7.980 ( -3.266 -5.876 7.757) 10.265 8.261 ( 1.450 5.880 1.495) 6.237 8.380 ( -1.168 -5.373 2.791) 6.167 8.578 ( -2.831 3.620 -2.483) 5.223 8.634 ( -2.685 -1.346 -3.977) 4.984 8.818 ( 2.242 0.514 -3.746) 4.396 8.834 ( 1.020 -0.715 -3.097) 3.338 9.129 ( 2.781 2.285 -6.358) 7.306 9.186 ( 0.608 -2.706 -7.749) 8.231 ======================= Grid point 52 (24/56) ======================= q-point: ( 0.43 0.33 0.17) 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 0.00e+00 0.00e+00 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 1.25e-05 1.25e-05 1.25e-05 1.25e-05 Number of triplets: 127 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.271 ( 5.867 2.054 12.332) 13.811 1.321 ( 6.612 -2.472 7.703) 10.448 1.483 ( -1.259 4.276 1.308) 4.645 1.564 ( -4.331 -2.924 -2.055) 5.615 1.971 ( 4.056 2.141 7.936) 9.166 2.034 ( 3.326 -3.163 4.862) 6.687 2.205 ( -4.176 1.058 5.234) 6.779 2.273 ( -4.780 -3.681 3.836) 7.149 2.445 ( -0.082 3.520 6.264) 7.186 2.465 ( -0.134 1.937 7.237) 7.493 2.577 ( 2.570 2.744 2.143) 4.327 2.622 ( -1.565 0.853 0.209) 1.794 2.716 ( -0.824 1.070 5.438) 5.603 2.770 ( -4.804 -0.244 5.193) 7.078 2.993 ( 0.367 1.355 2.708) 3.051 3.022 ( -2.242 -1.100 2.276) 3.379 3.055 ( 5.227 -0.421 7.635) 9.263 3.111 ( 0.052 -0.164 2.636) 2.642 3.174 ( 3.521 -4.993 16.257) 17.367 3.224 ( -0.604 -8.193 13.702) 15.976 3.547 ( 2.780 3.052 5.010) 6.492 3.579 ( 1.488 -0.453 5.717) 5.924 3.680 ( 0.575 0.797 0.133) 0.992 3.706 ( -0.744 -1.832 -0.095) 1.980 3.839 ( 1.111 4.667 5.588) 7.365 3.880 ( -3.451 2.788 7.221) 8.475 4.202 ( 5.584 1.213 1.223) 5.844 4.287 ( -1.481 -5.107 0.959) 5.403 4.531 ( 0.128 2.658 -8.477) 8.885 4.568 ( -2.556 -0.671 -9.052) 9.429 5.039 ( 2.798 0.170 -2.009) 3.449 5.048 ( 2.059 -0.622 -2.098) 3.004 5.198 ( 1.733 0.718 -6.158) 6.437 5.208 ( 0.791 -0.200 -5.473) 5.534 6.596 ( 3.151 0.946 13.545) 13.939 6.617 ( 3.398 -0.726 12.953) 13.411 6.660 ( -1.160 1.537 15.936) 16.052 6.697 ( -2.431 -1.634 15.263) 15.542 7.149 ( 1.419 1.957 -4.816) 5.388 7.180 ( -1.447 -0.838 -4.692) 4.981 7.529 ( -0.012 1.111 -2.949) 3.152 7.567 ( -3.402 -2.173 -3.171) 5.134 7.822 ( 0.579 2.677 8.474) 8.906 7.851 ( -1.864 0.455 10.892) 11.060 7.913 ( 0.674 -1.375 10.701) 10.810 7.933 ( -1.336 -3.335 11.232) 11.793 8.309 ( 2.638 3.105 -0.567) 4.114 8.357 ( -1.562 -1.029 0.378) 1.908 8.535 ( -0.427 1.331 -2.061) 2.490 8.566 ( -2.936 -1.151 -2.981) 4.339 8.866 ( 1.566 0.138 -3.815) 4.127 8.869 ( 1.235 -0.082 -3.579) 3.787 9.172 ( 1.335 0.342 -7.162) 7.294 9.189 ( -0.332 -1.125 -7.577) 7.667 ======================= Grid point 63 (25/56) ======================= q-point: ( 0.00 0.00 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 0.00e+00 0.00e+00 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 1.25e-05 1.25e-05 1.25e-05 1.25e-05 Number of triplets: 48 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.547 ( 0.000 0.000 12.662) 12.662 1.649 ( 0.000 0.000 16.795) 16.795 1.683 ( 0.000 0.000 19.818) 19.818 1.861 ( 0.000 0.000 21.741) 21.741 1.889 ( 0.000 0.000 7.365) 7.365 2.023 ( 0.000 0.000 9.405) 9.405 2.181 ( 0.000 0.000 1.044) 1.044 2.359 ( 0.000 0.000 -1.352) 1.352 2.603 ( 0.000 0.000 30.048) 30.048 2.620 ( 0.000 0.000 -2.158) 2.158 2.753 ( 0.000 0.000 0.586) 0.586 2.785 ( 0.000 0.000 3.257) 3.257 2.898 ( 0.000 0.000 9.284) 9.284 3.058 ( 0.000 0.000 3.392) 3.392 3.144 ( 0.000 0.000 1.571) 1.571 3.157 ( 0.000 0.000 4.556) 4.556 3.183 ( 0.000 0.000 2.525) 2.525 3.295 ( 0.000 0.000 3.045) 3.045 3.341 ( 0.000 0.000 1.778) 1.778 3.371 ( 0.000 0.000 -0.137) 0.137 3.391 ( 0.000 0.000 -0.073) 0.073 3.465 ( 0.000 0.000 1.920) 1.920 3.542 ( 0.000 0.000 0.396) 0.396 3.648 ( 0.000 0.000 17.993) 17.993 3.819 ( 0.000 0.000 0.876) 0.876 4.112 ( 0.000 0.000 17.792) 17.792 4.112 ( 0.000 0.000 0.101) 0.101 4.217 ( 0.000 0.000 1.973) 1.973 4.358 ( 0.000 0.000 -8.518) 8.518 4.420 ( 0.000 0.000 -9.826) 9.826 4.830 ( 0.000 0.000 -1.949) 1.949 4.832 ( 0.000 0.000 -3.695) 3.695 4.845 ( 0.000 0.000 -5.923) 5.923 4.954 ( 0.000 0.000 -1.574) 1.574 6.704 ( 0.000 0.000 12.990) 12.990 6.723 ( 0.000 0.000 12.712) 12.712 6.761 ( 0.000 0.000 3.792) 3.792 6.881 ( 0.000 0.000 2.858) 2.858 6.971 ( 0.000 0.000 -1.164) 1.164 7.156 ( 0.000 0.000 -4.769) 4.769 7.648 ( 0.000 0.000 6.179) 6.179 7.736 ( 0.000 0.000 0.152) 0.152 7.859 ( 0.000 0.000 -4.195) 4.195 7.976 ( 0.000 0.000 -3.001) 3.001 8.120 ( 0.000 0.000 8.383) 8.383 8.185 ( 0.000 0.000 10.269) 10.269 8.291 ( 0.000 0.000 1.144) 1.144 8.461 ( 0.000 0.000 -3.582) 3.582 8.510 ( 0.000 0.000 -6.109) 6.109 8.710 ( 0.000 0.000 -1.138) 1.138 8.841 ( 0.000 0.000 -3.347) 3.347 8.856 ( 0.000 0.000 -3.183) 3.183 8.910 ( 0.000 0.000 3.959) 3.959 8.978 ( 0.000 0.000 -10.239) 10.239 ======================= Grid point 64 (26/56) ======================= q-point: ( 0.14 0.00 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 0.00e+00 0.00e+00 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 1.25e-05 1.25e-05 1.25e-05 1.25e-05 Number of triplets: 84 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.465 ( -8.289 0.000 21.188) 22.751 1.561 ( -4.188 0.000 10.172) 11.000 1.618 ( -4.252 0.000 13.148) 13.818 1.857 ( 0.810 0.000 21.409) 21.424 1.915 ( 2.759 0.000 4.401) 5.194 2.150 ( 7.926 0.000 9.126) 12.088 2.226 ( 3.797 0.000 -0.243) 3.805 2.289 ( -6.187 0.000 -0.457) 6.204 2.539 ( -4.876 0.000 0.681) 4.924 2.711 ( -0.976 0.000 12.115) 12.154 2.749 ( 4.062 0.000 16.675) 17.163 2.772 ( 0.260 0.000 -0.362) 0.446 2.912 ( 1.192 0.000 8.506) 8.589 2.976 ( -7.196 0.000 1.560) 7.363 3.091 ( -2.849 0.000 5.202) 5.931 3.140 ( 0.020 0.000 1.198) 1.198 3.223 ( -3.943 0.000 3.442) 5.234 3.260 ( 3.852 0.000 6.161) 7.266 3.275 ( -4.052 0.000 4.037) 5.720 3.398 ( -2.177 0.000 3.014) 3.718 3.467 ( 5.466 0.000 -0.231) 5.471 3.471 ( 5.010 0.000 -1.947) 5.375 3.557 ( 0.812 0.000 2.049) 2.204 3.739 ( 6.307 0.000 14.636) 15.937 3.831 ( 1.135 0.000 1.781) 2.112 4.087 ( 0.674 0.000 11.629) 11.648 4.149 ( 0.681 0.000 6.186) 6.224 4.205 ( -0.035 0.000 -1.628) 1.628 4.420 ( 3.867 0.000 -5.402) 6.644 4.436 ( 1.001 0.000 -9.184) 9.239 4.821 ( 2.176 0.000 -2.501) 3.315 4.836 ( 1.601 0.000 -1.824) 2.427 4.924 ( 4.426 0.000 -4.845) 6.562 5.021 ( 4.658 0.000 -2.661) 5.365 6.722 ( 1.569 0.000 10.972) 11.083 6.741 ( 1.561 0.000 12.497) 12.594 6.788 ( 2.562 0.000 5.871) 6.405 6.890 ( 0.828 0.000 2.925) 3.040 6.983 ( 1.098 0.000 -1.133) 1.578 7.155 ( -0.028 0.000 -4.560) 4.560 7.628 ( -2.005 0.000 5.767) 6.105 7.761 ( 2.261 0.000 0.651) 2.352 7.798 ( -5.196 0.000 -4.172) 6.664 8.024 ( 3.796 0.000 -2.860) 4.753 8.093 ( -1.671 0.000 7.837) 8.013 8.187 ( -0.598 0.000 10.684) 10.701 8.268 ( -2.016 0.000 1.864) 2.746 8.487 ( 1.914 0.000 -3.548) 4.031 8.495 ( -1.164 0.000 -4.382) 4.534 8.699 ( 0.223 0.000 -2.494) 2.504 8.749 ( -7.340 0.000 -1.624) 7.518 8.860 ( -3.072 0.000 1.836) 3.579 8.912 ( 3.912 0.000 -4.114) 5.677 9.023 ( 2.120 0.000 -8.825) 9.076 ======================= Grid point 65 (27/56) ======================= q-point: ( 0.29 0.00 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 0.00e+00 0.00e+00 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 1.25e-05 1.25e-05 1.25e-05 1.25e-05 Number of triplets: 84 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.329 ( -2.276 0.000 14.805) 14.979 1.493 ( -1.913 0.000 12.941) 13.082 1.559 ( -1.350 0.000 4.414) 4.616 1.839 ( -4.722 0.000 13.379) 14.188 2.013 ( 6.184 0.000 1.228) 6.304 2.158 ( -4.140 0.000 6.818) 7.976 2.241 ( 0.447 0.000 2.683) 2.720 2.312 ( 3.387 0.000 -1.677) 3.780 2.521 ( 3.560 0.000 6.344) 7.274 2.598 ( -6.660 0.000 0.269) 6.665 2.720 ( -5.968 0.000 -1.621) 6.185 2.745 ( -5.021 0.000 13.776) 14.662 2.829 ( -4.459 0.000 2.268) 5.002 2.954 ( -0.390 0.000 8.710) 8.719 3.058 ( -0.210 0.000 6.793) 6.797 3.129 ( -1.206 0.000 1.379) 1.832 3.155 ( -2.129 0.000 3.436) 4.042 3.197 ( -3.041 0.000 4.262) 5.236 3.354 ( 4.810 0.000 8.461) 9.733 3.459 ( 8.844 0.000 10.135) 13.451 3.556 ( -0.689 0.000 4.498) 4.550 3.572 ( 3.838 0.000 -3.190) 4.991 3.579 ( 4.521 0.000 -1.873) 4.894 3.859 ( 1.237 0.000 4.280) 4.455 3.866 ( 5.263 0.000 13.113) 14.129 4.120 ( -2.631 0.000 12.558) 12.831 4.161 ( 5.066 0.000 5.347) 7.366 4.233 ( 2.615 0.000 -4.613) 5.303 4.438 ( -1.105 0.000 -6.849) 6.938 4.465 ( -0.097 0.000 -1.075) 1.079 4.906 ( 4.390 0.000 -1.906) 4.786 4.917 ( 5.841 0.000 -2.520) 6.361 5.010 ( 3.516 0.000 -5.036) 6.142 5.106 ( 2.842 0.000 -2.869) 4.038 6.762 ( 2.048 0.000 7.544) 7.817 6.780 ( 1.871 0.000 11.196) 11.351 6.862 ( 4.037 0.000 9.699) 10.506 6.914 ( 1.414 0.000 4.215) 4.446 7.017 ( 2.228 0.000 -0.812) 2.371 7.155 ( -0.057 0.000 -3.505) 3.505 7.561 ( -4.215 0.000 4.077) 5.864 7.658 ( -7.549 0.000 -3.584) 8.357 7.828 ( 4.032 0.000 2.222) 4.604 8.070 ( -0.038 0.000 5.841) 5.841 8.112 ( 1.646 0.000 -0.892) 1.872 8.155 ( 0.151 0.000 9.560) 9.561 8.211 ( -3.174 0.000 3.626) 4.819 8.478 ( -0.202 0.000 -2.445) 2.454 8.507 ( -1.067 0.000 -0.998) 1.461 8.583 ( -7.083 0.000 -0.963) 7.148 8.733 ( 2.615 0.000 -3.738) 4.562 8.815 ( -0.730 0.000 -0.843) 1.115 8.986 ( 2.741 0.000 -5.845) 6.456 9.047 ( 0.280 0.000 -8.487) 8.491 ======================= Grid point 66 (28/56) ======================= q-point: ( 0.43 0.00 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 0.00e+00 0.00e+00 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 1.25e-05 1.25e-05 1.25e-05 1.25e-05 Number of triplets: 84 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.386 ( 6.553 0.000 4.329) 7.854 1.508 ( 3.835 0.000 12.523) 13.097 1.516 ( -4.023 0.000 0.319) 4.035 1.661 ( -9.848 0.000 8.311) 12.886 2.133 ( 1.544 0.000 7.328) 7.488 2.143 ( 4.129 0.000 2.263) 4.709 2.282 ( 3.955 0.000 3.228) 5.105 2.329 ( -1.034 0.000 0.266) 1.067 2.452 ( -5.877 0.000 -3.477) 6.828 2.481 ( -7.510 0.000 -1.910) 7.749 2.681 ( 0.256 0.000 10.870) 10.873 2.690 ( 2.399 0.000 6.639) 7.059 2.786 ( 0.995 0.000 4.733) 4.836 2.882 ( -5.371 0.000 7.232) 9.008 3.068 ( 0.968 0.000 5.171) 5.261 3.096 ( -1.652 0.000 3.353) 3.738 3.136 ( 0.092 0.000 3.317) 3.318 3.151 ( -1.355 0.000 3.522) 3.773 3.444 ( 3.863 0.000 5.464) 6.692 3.515 ( -2.794 0.000 4.865) 5.611 3.635 ( 1.736 0.000 -2.078) 2.708 3.640 ( 1.517 0.000 -0.041) 1.518 3.700 ( 11.095 0.000 9.137) 14.373 3.858 ( -2.686 0.000 4.566) 5.298 3.952 ( 3.032 0.000 14.488) 14.802 4.026 ( -4.869 0.000 15.006) 15.776 4.295 ( 6.560 0.000 6.454) 9.202 4.306 ( 3.986 0.000 -6.433) 7.568 4.389 ( -3.344 0.000 -6.672) 7.463 4.416 ( -4.277 0.000 2.950) 5.196 4.990 ( 3.003 0.000 -2.657) 4.010 5.010 ( 1.708 0.000 -2.291) 2.858 5.078 ( 3.299 0.000 -4.830) 5.849 5.128 ( -0.828 0.000 -3.261) 3.364 6.798 ( 1.198 0.000 6.415) 6.526 6.807 ( 0.472 0.000 8.166) 8.180 6.933 ( 2.052 0.000 10.129) 10.334 6.942 ( 0.885 0.000 7.514) 7.566 7.081 ( 3.718 0.000 1.068) 3.869 7.144 ( -1.530 0.000 -0.284) 1.556 7.479 ( -2.154 0.000 0.160) 2.160 7.513 ( -5.164 0.000 -3.035) 5.990 7.926 ( 5.115 0.000 4.298) 6.681 8.036 ( -5.072 0.000 6.015) 7.868 8.090 ( 1.759 0.000 5.490) 5.765 8.143 ( -3.089 0.000 4.915) 5.806 8.259 ( 6.312 0.000 1.309) 6.446 8.399 ( -6.882 0.000 2.409) 7.291 8.486 ( 0.879 0.000 -1.954) 2.143 8.512 ( -1.505 0.000 -3.171) 3.510 8.789 ( 2.228 0.000 -3.693) 4.313 8.814 ( -0.150 0.000 -2.712) 2.716 9.025 ( 1.140 0.000 -7.301) 7.389 9.042 ( -0.564 0.000 -8.176) 8.196 ======================= Grid point 70 (29/56) ======================= q-point: ( 0.00 0.33 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 0.00e+00 0.00e+00 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 1.25e-05 1.25e-05 1.25e-05 1.25e-05 Number of triplets: 72 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.572 ( 0.000 2.661 13.530) 13.789 1.648 ( 0.000 -3.300 19.601) 19.877 1.651 ( 0.000 0.802 20.124) 20.140 1.713 ( 0.000 -6.249 17.815) 18.879 1.978 ( 0.000 2.612 10.103) 10.435 2.009 ( 0.000 -0.965 8.213) 8.269 2.289 ( 0.000 8.271 2.012) 8.512 2.382 ( 0.000 0.824 0.233) 0.856 2.576 ( 0.000 -2.995 -1.531) 3.364 2.588 ( 0.000 -3.973 7.909) 8.851 2.782 ( 0.000 2.492 7.755) 8.146 2.793 ( 0.000 0.515 3.883) 3.917 2.929 ( 0.000 3.648 9.255) 9.948 3.018 ( 0.000 -3.622 4.578) 5.838 3.083 ( 0.000 4.293 11.295) 12.083 3.205 ( 0.000 0.665 5.572) 5.612 3.256 ( 0.000 0.220 0.334) 0.400 3.289 ( 0.000 -6.185 5.678) 8.396 3.343 ( 0.000 4.702 7.249) 8.640 3.380 ( 0.000 0.593 -0.564) 0.818 3.386 ( 0.000 -0.199 -0.958) 0.979 3.444 ( 0.000 -8.183 12.054) 14.569 3.474 ( 0.000 1.422 0.797) 1.631 3.529 ( 0.000 -3.040 1.106) 3.235 3.949 ( 0.000 6.470 3.154) 7.198 4.059 ( 0.000 -4.386 1.867) 4.767 4.153 ( 0.000 3.348 10.973) 11.472 4.209 ( 0.000 -1.462 3.167) 3.488 4.378 ( 0.000 1.662 -7.833) 8.007 4.410 ( 0.000 -1.091 -8.683) 8.751 4.830 ( 0.000 0.399 -4.846) 4.862 4.840 ( 0.000 -0.469 -5.755) 5.774 4.869 ( 0.000 2.811 -1.605) 3.237 4.928 ( 0.000 -2.407 -1.623) 2.903 6.695 ( 0.000 -0.576 12.202) 12.215 6.695 ( 0.000 -0.897 11.039) 11.076 6.812 ( 0.000 2.961 5.355) 6.119 6.860 ( 0.000 -1.633 3.890) 4.219 7.032 ( 0.000 4.730 -2.772) 5.482 7.122 ( 0.000 -3.293 -4.531) 5.602 7.635 ( 0.000 -0.486 4.264) 4.291 7.662 ( 0.000 -3.486 0.740) 3.564 7.943 ( 0.000 4.245 -2.313) 4.834 7.984 ( 0.000 0.045 -2.496) 2.497 8.117 ( 0.000 0.135 7.801) 7.802 8.143 ( 0.000 -2.360 7.104) 7.486 8.398 ( 0.000 8.454 4.026) 9.364 8.473 ( 0.000 0.888 -4.143) 4.237 8.504 ( 0.000 -0.390 -4.966) 4.982 8.605 ( 0.000 -8.668 3.056) 9.191 8.846 ( 0.000 0.324 -3.405) 3.420 8.853 ( 0.000 -0.306 -3.293) 3.308 8.934 ( 0.000 1.722 -2.000) 2.639 8.966 ( 0.000 -1.150 -8.049) 8.131 ======================= Grid point 71 (30/56) ======================= q-point: ( 0.14 0.33 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 0.00e+00 0.00e+00 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 1.25e-05 1.25e-05 1.25e-05 1.25e-05 Number of triplets: 126 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.501 ( -8.077 3.469 19.764) 21.631 1.579 ( -6.713 -1.139 13.939) 15.513 1.588 ( -1.315 0.315 12.408) 12.481 1.686 ( 1.012 -7.961 16.092) 17.982 2.031 ( 3.675 4.188 9.781) 11.257 2.101 ( 5.656 -3.159 7.694) 10.058 2.311 ( -0.543 5.600 0.965) 5.709 2.343 ( -2.128 3.230 0.013) 3.868 2.528 ( -2.250 0.527 0.488) 2.361 2.638 ( 2.794 -7.771 5.530) 9.939 2.742 ( -4.356 1.500 3.200) 5.609 2.778 ( -2.360 -1.291 4.895) 5.585 2.956 ( 2.098 3.867 7.589) 8.772 3.008 ( -1.086 2.518 8.192) 8.639 3.089 ( 0.635 0.190 8.611) 8.636 3.146 ( -3.955 3.326 3.492) 6.237 3.203 ( -3.475 -2.868 4.640) 6.468 3.219 ( -4.095 -3.519 4.642) 7.120 3.339 ( 0.149 1.745 10.029) 10.181 3.379 ( -0.046 -1.582 5.130) 5.368 3.455 ( 5.017 1.152 -0.766) 5.204 3.500 ( 4.836 1.116 -0.144) 4.965 3.527 ( 2.667 -2.097 3.919) 5.183 3.589 ( 5.510 -5.969 5.829) 9.998 3.944 ( -0.137 5.288 4.735) 7.099 4.044 ( -0.275 -4.435 2.459) 5.079 4.179 ( 1.567 3.815 9.711) 10.550 4.229 ( 1.756 -0.151 0.638) 1.874 4.421 ( 2.804 0.287 -6.013) 6.641 4.432 ( 1.409 -0.507 -8.210) 8.345 4.827 ( 1.895 0.434 -2.750) 3.367 4.834 ( 1.613 -0.215 -2.507) 2.989 4.948 ( 4.591 2.136 -3.981) 6.441 4.997 ( 4.637 -2.151 -3.017) 5.936 6.713 ( 1.822 -0.187 10.804) 10.959 6.723 ( 2.268 -0.991 11.894) 12.149 6.830 ( 1.634 2.635 5.713) 6.500 6.872 ( 1.139 -1.437 4.006) 4.406 7.037 ( 0.490 4.320 -2.564) 5.048 7.122 ( 0.015 -3.220 -4.236) 5.321 7.621 ( -1.470 0.037 3.942) 4.208 7.659 ( -0.779 -3.970 0.427) 4.068 7.919 ( -1.530 5.801 -1.733) 6.244 8.006 ( 1.430 -2.409 -2.054) 3.474 8.101 ( -0.947 1.285 7.310) 7.482 8.144 ( -0.356 -2.579 7.874) 8.293 8.359 ( -2.569 6.653 3.615) 7.996 8.466 ( -1.875 -2.756 -1.999) 3.887 8.519 ( 1.859 2.688 -3.222) 4.589 8.616 ( 0.168 -6.154 -0.050) 6.156 8.775 ( -4.414 1.534 -3.005) 5.556 8.811 ( -2.549 -2.273 -1.927) 3.922 8.964 ( 2.216 2.706 -4.376) 5.602 9.007 ( 2.131 -1.470 -7.412) 7.851 ======================= Grid point 72 (31/56) ======================= q-point: ( 0.29 0.33 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 0.00e+00 0.00e+00 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 1.25e-05 1.25e-05 1.25e-05 1.25e-05 Number of triplets: 126 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.372 ( -2.352 3.885 12.813) 13.594 1.461 ( -2.900 -3.639 10.500) 11.485 1.588 ( 0.196 3.568 8.547) 9.263 1.707 ( -0.328 -7.744 10.659) 13.179 2.089 ( 0.948 3.578 7.124) 8.028 2.145 ( -2.166 -1.927 6.947) 7.527 2.277 ( 1.438 3.544 0.739) 3.896 2.322 ( -0.183 -0.146 -0.581) 0.626 2.548 ( 1.213 2.742 3.319) 4.473 2.613 ( -7.554 0.539 -0.718) 7.607 2.641 ( -4.088 -3.389 5.867) 7.913 2.692 ( -0.689 -4.149 1.438) 4.445 2.917 ( -4.673 5.646 6.493) 9.792 2.993 ( -2.998 0.541 6.554) 7.228 3.082 ( -1.719 1.970 4.139) 4.896 3.101 ( 0.010 -0.544 3.845) 3.883 3.145 ( -1.344 -1.600 5.366) 5.758 3.168 ( -0.364 -1.787 5.579) 5.869 3.391 ( 2.513 1.179 9.648) 10.039 3.401 ( 3.343 -1.934 8.565) 9.395 3.559 ( 4.195 0.055 -0.142) 4.198 3.576 ( 3.545 -0.589 1.719) 3.983 3.613 ( 4.849 3.257 3.366) 6.742 3.713 ( 5.250 -6.836 8.519) 12.119 3.959 ( 1.713 4.412 8.337) 9.587 4.062 ( 1.433 -5.464 4.015) 6.930 4.210 ( 1.713 5.229 7.858) 9.593 4.272 ( 2.225 0.210 -1.738) 2.831 4.439 ( -0.987 0.176 -4.710) 4.816 4.451 ( -0.386 -0.918 -3.307) 3.453 4.910 ( 4.780 0.306 -2.113) 5.235 4.915 ( 5.465 -0.181 -2.464) 5.997 5.034 ( 3.348 2.114 -4.457) 5.962 5.082 ( 2.986 -2.114 -3.405) 4.998 6.763 ( 2.597 0.511 9.236) 9.607 6.779 ( 2.632 -0.646 10.435) 10.781 6.879 ( 2.817 1.453 7.830) 8.447 6.905 ( 1.805 -0.867 5.372) 5.733 7.055 ( 1.286 3.234 -1.837) 3.935 7.124 ( 0.194 -2.848 -3.104) 4.217 7.564 ( -3.874 0.733 2.474) 4.655 7.605 ( -4.512 -3.168 -0.986) 5.600 7.904 ( 0.570 5.578 1.189) 5.732 8.023 ( -0.312 -5.677 0.789) 5.740 8.092 ( 0.108 1.888 6.290) 6.568 8.134 ( 0.139 -1.836 8.606) 8.801 8.310 ( -1.854 6.374 2.725) 7.175 8.427 ( -1.803 -4.442 0.952) 4.888 8.531 ( -1.140 1.662 -2.712) 3.379 8.565 ( -4.079 -1.507 -2.413) 4.973 8.748 ( 1.704 1.378 -3.264) 3.931 8.786 ( 0.435 -2.139 -2.081) 3.016 9.006 ( 1.593 1.530 -6.137) 6.523 9.035 ( 0.571 -1.095 -7.587) 7.687 ======================= Grid point 73 (32/56) ======================= q-point: ( 0.43 0.33 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 0.00e+00 0.00e+00 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 1.25e-05 1.25e-05 1.25e-05 1.25e-05 Number of triplets: 126 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.414 ( 5.400 2.451 3.894) 7.095 1.468 ( 2.692 -2.398 4.795) 5.999 1.561 ( -2.794 2.780 7.411) 8.394 1.625 ( -6.755 -3.040 8.054) 10.943 2.123 ( 3.393 0.173 5.511) 6.474 2.139 ( 2.849 -0.882 7.021) 7.629 2.280 ( -3.050 0.704 2.686) 4.124 2.316 ( -3.494 -2.105 1.230) 4.260 2.450 ( -2.639 1.403 -2.982) 4.222 2.481 ( -3.168 -0.836 -3.435) 4.747 2.683 ( 3.199 0.822 7.536) 8.228 2.699 ( 0.631 -0.377 5.912) 5.957 2.835 ( -1.591 3.860 6.661) 7.862 2.889 ( -5.307 -0.603 6.292) 8.253 3.068 ( 0.109 0.277 4.077) 4.087 3.082 ( -1.076 -0.866 3.149) 3.439 3.153 ( 1.105 1.492 4.605) 4.965 3.169 ( -0.232 0.821 4.157) 4.244 3.425 ( 1.547 -1.319 5.408) 5.777 3.448 ( -0.108 -3.960 7.121) 8.149 3.633 ( 2.317 0.385 -1.646) 2.868 3.643 ( 1.492 -0.275 -3.139) 3.486 3.722 ( 5.329 1.704 11.903) 13.152 3.780 ( 0.520 -4.229 10.229) 11.081 4.009 ( 2.714 3.884 11.137) 12.103 4.062 ( -1.807 0.082 9.374) 9.546 4.276 ( 4.440 1.221 5.696) 7.325 4.322 ( 2.076 -1.425 0.324) 2.539 4.392 ( -2.895 0.799 -3.996) 4.999 4.410 ( -2.998 -0.609 -3.400) 4.574 4.999 ( 2.945 0.656 -2.256) 3.767 5.009 ( 2.367 -0.243 -1.898) 3.044 5.087 ( 1.929 0.958 -5.033) 5.475 5.113 ( -0.082 -1.275 -4.060) 4.256 6.809 ( 1.527 0.923 7.263) 7.479 6.818 ( 0.796 0.395 7.453) 7.505 6.932 ( 1.713 0.087 9.929) 10.076 6.938 ( 0.997 -0.357 8.390) 8.457 7.093 ( 2.163 1.169 0.125) 2.462 7.125 ( -0.510 -1.603 -0.402) 1.730 7.484 ( -2.499 0.535 -0.597) 2.624 7.501 ( -3.975 -0.963 -2.203) 4.645 7.939 ( 2.305 1.489 3.564) 4.498 7.990 ( -2.360 -3.221 3.621) 5.391 8.108 ( 1.496 1.622 7.617) 7.930 8.139 ( -0.712 -0.944 8.943) 9.021 8.303 ( 1.772 3.459 -0.568) 3.928 8.370 ( -3.701 -2.616 0.635) 4.576 8.497 ( -0.604 0.795 -1.848) 2.101 8.510 ( -1.485 -0.300 -2.723) 3.116 8.793 ( 1.768 0.415 -3.491) 3.935 8.805 ( 0.598 -0.687 -3.027) 3.161 9.028 ( 0.590 0.295 -7.335) 7.364 9.037 ( -0.247 -0.433 -7.785) 7.801 ======================= Grid point 84 (33/56) ======================= q-point: ( 0.00 0.00 0.33) 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 0.00e+00 0.00e+00 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 1.25e-05 1.25e-05 1.25e-05 1.25e-05 Number of triplets: 56 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.724 ( 0.000 0.000 9.553) 9.553 2.015 ( 0.000 0.000 14.273) 14.273 2.024 ( 0.000 0.000 16.067) 16.067 2.039 ( 0.000 0.000 7.884) 7.884 2.228 ( 0.000 0.000 10.960) 10.960 2.257 ( 0.000 0.000 7.658) 7.658 2.263 ( 0.000 0.000 17.678) 17.678 2.319 ( 0.000 0.000 -1.745) 1.745 2.576 ( 0.000 0.000 -1.880) 1.880 2.759 ( 0.000 0.000 1.198) 1.198 2.791 ( 0.000 0.000 -1.938) 1.938 2.925 ( 0.000 0.000 2.780) 2.780 3.065 ( 0.000 0.000 9.707) 9.707 3.083 ( 0.000 0.000 -6.824) 6.824 3.120 ( 0.000 0.000 3.438) 3.438 3.219 ( 0.000 0.000 1.083) 1.083 3.323 ( 0.000 0.000 5.495) 5.495 3.370 ( 0.000 0.000 1.344) 1.344 3.381 ( 0.000 0.000 1.283) 1.283 3.395 ( 0.000 0.000 7.944) 7.944 3.451 ( 0.000 0.000 4.983) 4.983 3.540 ( 0.000 0.000 -0.573) 0.573 3.552 ( 0.000 0.000 10.307) 10.307 3.849 ( 0.000 0.000 1.571) 1.571 3.945 ( 0.000 0.000 8.495) 8.495 4.032 ( 0.000 0.000 -9.396) 9.396 4.201 ( 0.000 0.000 -4.174) 4.174 4.256 ( 0.000 0.000 2.833) 2.833 4.323 ( 0.000 0.000 0.756) 0.756 4.418 ( 0.000 0.000 12.966) 12.966 4.747 ( 0.000 0.000 -4.184) 4.184 4.767 ( 0.000 0.000 -2.992) 2.992 4.803 ( 0.000 0.000 -0.676) 0.676 4.928 ( 0.000 0.000 -1.188) 1.188 6.786 ( 0.000 0.000 -0.309) 0.309 6.890 ( 0.000 0.000 -1.162) 1.162 6.924 ( 0.000 0.000 9.378) 9.378 6.939 ( 0.000 0.000 9.190) 9.190 6.971 ( 0.000 0.000 1.163) 1.163 7.090 ( 0.000 0.000 -2.028) 2.028 7.722 ( 0.000 0.000 -1.223) 1.223 7.732 ( 0.000 0.000 1.817) 1.817 7.769 ( 0.000 0.000 -5.210) 5.210 7.902 ( 0.000 0.000 -4.484) 4.484 8.231 ( 0.000 0.000 3.338) 3.338 8.304 ( 0.000 0.000 0.234) 0.234 8.319 ( 0.000 0.000 2.534) 2.534 8.389 ( 0.000 0.000 -3.626) 3.626 8.425 ( 0.000 0.000 -1.288) 1.288 8.691 ( 0.000 0.000 -1.034) 1.034 8.783 ( 0.000 0.000 -2.481) 2.481 8.799 ( 0.000 0.000 -7.818) 7.818 8.801 ( 0.000 0.000 -2.483) 2.483 8.892 ( 0.000 0.000 -5.627) 5.627 ======================= Grid point 85 (34/56) ======================= q-point: ( 0.14 0.00 0.33) 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 0.00e+00 0.00e+00 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 1.25e-05 1.25e-05 1.25e-05 1.25e-05 Number of triplets: 86 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.730 ( -0.039 0.000 10.279) 10.279 1.873 ( -9.791 0.000 13.316) 16.529 1.892 ( -11.201 0.000 18.757) 21.847 2.019 ( -0.755 0.000 6.388) 6.433 2.192 ( -6.473 0.000 6.700) 9.316 2.256 ( 1.134 0.000 3.225) 3.418 2.307 ( 1.131 0.000 6.648) 6.744 2.312 ( 0.940 0.000 6.615) 6.681 2.558 ( 0.858 0.000 2.464) 2.609 2.719 ( -6.511 0.000 -3.113) 7.217 2.765 ( -0.824 0.000 0.597) 1.017 2.965 ( -6.830 0.000 -2.630) 7.319 3.001 ( 4.281 0.000 0.877) 4.370 3.072 ( 0.225 0.000 11.866) 11.868 3.158 ( 0.946 0.000 1.458) 1.738 3.201 ( -1.629 0.000 4.017) 4.335 3.283 ( -1.922 0.000 1.788) 2.625 3.356 ( -3.131 0.000 3.602) 4.773 3.358 ( -2.452 0.000 3.017) 3.888 3.438 ( 2.986 0.000 0.092) 2.988 3.444 ( 2.337 0.000 -0.437) 2.377 3.596 ( 2.992 0.000 1.811) 3.498 3.609 ( 5.953 0.000 14.698) 15.857 3.876 ( 2.493 0.000 2.316) 3.403 3.983 ( 3.574 0.000 5.686) 6.716 4.041 ( 0.789 0.000 -9.666) 9.699 4.177 ( 0.718 0.000 3.201) 3.280 4.308 ( -0.384 0.000 3.161) 3.184 4.372 ( 6.723 0.000 0.727) 6.763 4.462 ( 3.326 0.000 11.067) 11.556 4.767 ( 2.813 0.000 -2.970) 4.091 4.803 ( 3.108 0.000 -1.324) 3.379 4.856 ( 3.897 0.000 -1.916) 4.342 4.979 ( 4.079 0.000 -1.698) 4.419 6.796 ( 0.925 0.000 -0.207) 0.948 6.894 ( 0.245 0.000 -0.753) 0.792 6.951 ( 2.275 0.000 8.006) 8.323 6.957 ( 1.678 0.000 8.375) 8.541 6.990 ( 1.846 0.000 2.097) 2.794 7.094 ( 0.410 0.000 -1.667) 1.717 7.708 ( -2.295 0.000 1.775) 2.902 7.721 ( -4.083 0.000 -4.066) 5.762 7.756 ( 3.109 0.000 -0.712) 3.189 7.950 ( 3.922 0.000 -4.541) 6.000 8.194 ( -2.640 0.000 2.847) 3.882 8.285 ( -1.613 0.000 0.020) 1.613 8.329 ( 0.308 0.000 3.144) 3.159 8.413 ( 1.717 0.000 -3.895) 4.257 8.428 ( -0.066 0.000 -1.287) 1.289 8.664 ( -1.014 0.000 -1.247) 1.607 8.693 ( -4.993 0.000 -3.107) 5.880 8.831 ( -2.057 0.000 -4.885) 5.301 8.839 ( 2.479 0.000 -3.387) 4.197 8.878 ( 0.848 0.000 -6.313) 6.370 ======================= Grid point 86 (35/56) ======================= q-point: ( 0.29 0.00 0.33) 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 0.00e+00 0.00e+00 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 1.25e-05 1.25e-05 1.25e-05 1.25e-05 Number of triplets: 86 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.635 ( -9.334 0.000 15.926) 18.460 1.676 ( -8.066 0.000 7.813) 11.229 1.727 ( -1.819 0.000 10.722) 10.876 2.001 ( -10.357 0.000 3.829) 11.042 2.050 ( 3.831 0.000 2.788) 4.738 2.253 ( -4.129 0.000 1.367) 4.350 2.301 ( 2.578 0.000 0.515) 2.629 2.352 ( 2.241 0.000 8.034) 8.341 2.537 ( -9.822 0.000 -4.940) 10.995 2.595 ( -4.416 0.000 0.262) 4.424 2.709 ( 1.604 0.000 2.448) 2.927 2.886 ( -0.562 0.000 4.354) 4.390 3.007 ( -4.536 0.000 12.417) 13.220 3.055 ( -0.264 0.000 1.892) 1.911 3.160 ( -2.037 0.000 5.502) 5.867 3.162 ( -0.372 0.000 2.135) 2.168 3.249 ( -1.521 0.000 4.945) 5.173 3.284 ( -2.941 0.000 4.279) 5.192 3.387 ( 5.271 0.000 -1.387) 5.451 3.504 ( 3.288 0.000 -2.869) 4.364 3.507 ( 2.808 0.000 -3.163) 4.229 3.632 ( 0.371 0.000 3.096) 3.118 3.738 ( 4.963 0.000 8.276) 9.650 3.924 ( 0.745 0.000 0.674) 1.005 4.071 ( 2.544 0.000 -6.452) 6.935 4.110 ( 8.426 0.000 7.874) 11.533 4.207 ( 1.077 0.000 6.356) 6.447 4.329 ( 2.217 0.000 4.378) 4.907 4.484 ( 3.459 0.000 3.377) 4.834 4.526 ( 1.936 0.000 12.182) 12.335 4.869 ( 6.306 0.000 -2.244) 6.693 4.877 ( 3.579 0.000 -0.582) 3.626 4.935 ( 3.141 0.000 -2.420) 3.966 5.061 ( 2.950 0.000 -1.751) 3.431 6.824 ( 1.645 0.000 0.101) 1.648 6.896 ( -0.140 0.000 0.242) 0.279 6.998 ( 1.827 0.000 3.588) 4.027 7.005 ( 2.482 0.000 5.980) 6.475 7.062 ( 4.884 0.000 5.308) 7.213 7.112 ( 1.561 0.000 -0.351) 1.600 7.611 ( -6.017 0.000 -1.633) 6.235 7.631 ( -4.899 0.000 2.228) 5.382 7.848 ( 5.396 0.000 0.261) 5.403 8.042 ( 4.025 0.000 -3.875) 5.587 8.152 ( -0.773 0.000 1.454) 1.647 8.238 ( -2.803 0.000 -0.591) 2.865 8.305 ( -2.510 0.000 5.006) 5.600 8.428 ( 0.557 0.000 -2.357) 2.422 8.444 ( 1.021 0.000 -3.822) 3.956 8.575 ( -6.454 0.000 -0.999) 6.531 8.677 ( 1.922 0.000 -2.039) 2.802 8.776 ( -1.685 0.000 -3.538) 3.919 8.881 ( 1.263 0.000 -4.908) 5.068 8.896 ( 0.271 0.000 -6.820) 6.825 ======================= Grid point 87 (36/56) ======================= q-point: ( 0.43 0.00 0.33) 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 0.00e+00 0.00e+00 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 1.25e-05 1.25e-05 1.25e-05 1.25e-05 Number of triplets: 86 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.514 ( -1.599 0.000 8.248) 8.401 1.547 ( -4.096 0.000 3.310) 5.266 1.717 ( 1.302 0.000 8.601) 8.699 1.804 ( -7.235 0.000 5.852) 9.305 2.159 ( 5.213 0.000 -0.737) 5.265 2.195 ( -0.798 0.000 0.751) 1.096 2.318 ( -1.984 0.000 -0.840) 2.155 2.387 ( 0.460 0.000 4.771) 4.793 2.391 ( -1.100 0.000 -1.546) 1.897 2.409 ( -8.893 0.000 -3.932) 9.724 2.820 ( 5.320 0.000 6.959) 8.760 2.910 ( -4.064 0.000 11.497) 12.194 2.911 ( 3.112 0.000 7.966) 8.552 3.007 ( -4.578 0.000 5.823) 7.407 3.133 ( 0.100 0.000 2.878) 2.880 3.148 ( -0.867 0.000 2.505) 2.651 3.235 ( -0.102 0.000 5.354) 5.355 3.243 ( -0.989 0.000 4.802) 4.903 3.500 ( 4.268 0.000 1.289) 4.459 3.543 ( 0.188 0.000 -2.500) 2.507 3.570 ( 2.717 0.000 -5.086) 5.767 3.616 ( -1.655 0.000 1.016) 1.942 3.821 ( 3.474 0.000 0.472) 3.506 3.893 ( -3.049 0.000 -2.960) 4.250 4.145 ( 3.645 0.000 1.417) 3.911 4.202 ( -1.585 0.000 5.012) 5.257 4.294 ( 7.476 0.000 8.110) 11.030 4.371 ( 0.422 0.000 3.033) 3.063 4.518 ( 0.192 0.000 8.622) 8.624 4.529 ( -1.117 0.000 14.875) 14.917 4.944 ( 2.490 0.000 -1.591) 2.955 4.968 ( 0.616 0.000 -1.793) 1.896 5.007 ( 5.200 0.000 -2.288) 5.681 5.081 ( -1.319 0.000 -1.637) 2.102 6.860 ( 1.569 0.000 0.471) 1.638 6.886 ( -0.864 0.000 0.662) 1.088 7.028 ( 1.066 0.000 2.555) 2.769 7.038 ( 0.388 0.000 3.082) 3.107 7.164 ( 3.558 0.000 4.406) 5.663 7.165 ( 2.776 0.000 2.156) 3.514 7.498 ( -3.353 0.000 1.198) 3.561 7.519 ( -4.722 0.000 2.829) 5.504 7.973 ( 6.123 0.000 1.117) 6.224 8.074 ( -1.883 0.000 -1.026) 2.144 8.146 ( -0.304 0.000 0.878) 0.929 8.177 ( -2.653 0.000 -0.858) 2.788 8.301 ( 3.938 0.000 1.800) 4.329 8.428 ( -7.029 0.000 0.112) 7.030 8.446 ( 0.785 0.000 -2.117) 2.258 8.454 ( 0.026 0.000 -2.663) 2.663 8.725 ( 2.218 0.000 -2.778) 3.555 8.757 ( -0.798 0.000 -3.086) 3.187 8.894 ( 0.106 0.000 -6.142) 6.143 8.895 ( -0.162 0.000 -6.803) 6.805 ======================= Grid point 91 (37/56) ======================= q-point: ( 0.00 0.33 0.33) 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 0.00e+00 0.00e+00 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 1.25e-05 1.25e-05 1.25e-05 1.25e-05 Number of triplets: 76 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.789 ( 0.000 5.889 9.927) 11.542 1.934 ( 0.000 -7.023 9.468) 11.789 2.024 ( 0.000 0.025 16.212) 16.212 2.027 ( 0.000 -0.304 15.132) 15.135 2.210 ( 0.000 0.469 11.146) 11.156 2.243 ( 0.000 -2.188 14.363) 14.528 2.364 ( 0.000 6.595 5.927) 8.867 2.373 ( 0.000 4.233 -0.329) 4.246 2.539 ( 0.000 -1.948 -0.903) 2.147 2.641 ( 0.000 -9.689 2.612) 10.035 2.812 ( 0.000 1.709 -1.528) 2.292 2.856 ( 0.000 -2.765 -0.656) 2.841 3.046 ( 0.000 1.281 3.864) 4.071 3.087 ( 0.000 -2.364 3.167) 3.952 3.224 ( 0.000 4.361 -1.114) 4.501 3.241 ( 0.000 1.177 0.315) 1.218 3.355 ( 0.000 3.286 5.515) 6.420 3.380 ( 0.000 1.002 2.003) 2.239 3.391 ( 0.000 0.367 2.728) 2.753 3.405 ( 0.000 -0.602 4.803) 4.841 3.468 ( 0.000 2.273 2.924) 3.703 3.523 ( 0.000 -1.987 0.197) 1.997 3.576 ( 0.000 3.273 12.263) 12.693 3.707 ( 0.000 -8.543 8.368) 11.958 4.040 ( 0.000 3.419 6.174) 7.058 4.042 ( 0.000 1.055 -4.190) 4.321 4.170 ( 0.000 -0.878 -6.597) 6.656 4.215 ( 0.000 -3.346 -1.595) 3.707 4.360 ( 0.000 2.749 4.325) 5.125 4.407 ( 0.000 -1.388 9.263) 9.367 4.745 ( 0.000 -0.028 -3.907) 3.907 4.750 ( 0.000 -0.633 -3.268) 3.328 4.846 ( 0.000 2.972 -0.783) 3.074 4.903 ( 0.000 -2.255 -1.004) 2.468 6.802 ( 0.000 1.555 0.603) 1.667 6.848 ( 0.000 -2.682 1.309) 2.984 6.942 ( 0.000 0.716 7.157) 7.193 6.945 ( 0.000 0.308 8.162) 8.168 7.007 ( 0.000 2.783 0.076) 2.784 7.064 ( 0.000 -2.338 -1.505) 2.781 7.667 ( 0.000 -1.047 -0.513) 1.166 7.692 ( 0.000 -2.727 1.072) 2.930 7.866 ( 0.000 4.517 -5.077) 6.795 7.912 ( 0.000 -0.045 -4.706) 4.707 8.222 ( 0.000 -0.447 3.272) 3.302 8.236 ( 0.000 -2.164 2.813) 3.549 8.388 ( 0.000 1.258 -3.905) 4.102 8.394 ( 0.000 0.230 -3.890) 3.897 8.489 ( 0.000 6.767 2.168) 7.106 8.632 ( 0.000 -5.616 0.188) 5.619 8.787 ( 0.000 0.282 -2.617) 2.632 8.792 ( 0.000 -0.265 -3.331) 3.341 8.820 ( 0.000 1.419 -6.416) 6.571 8.860 ( 0.000 -2.337 -6.018) 6.456 ======================= Grid point 92 (38/56) ======================= q-point: ( 0.14 0.33 0.33) 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 0.00e+00 0.00e+00 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 1.25e-05 1.25e-05 1.25e-05 1.25e-05 Number of triplets: 127 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.784 ( -0.944 4.876 9.882) 11.060 1.874 ( -8.945 -0.113 14.139) 16.731 1.878 ( -10.522 -1.133 16.328) 19.458 1.927 ( -3.657 -5.985 11.358) 13.349 2.233 ( -0.046 2.021 7.109) 7.391 2.273 ( 2.707 -0.714 10.408) 10.777 2.311 ( -2.857 3.049 -0.813) 4.257 2.358 ( -3.090 1.419 1.099) 3.574 2.557 ( 3.027 2.358 3.962) 5.516 2.693 ( 2.151 -7.592 2.815) 8.378 2.748 ( -5.208 1.844 -1.676) 5.773 2.807 ( -5.247 -4.911 -1.712) 7.387 3.047 ( 0.476 1.951 3.213) 3.789 3.095 ( 0.724 -2.254 3.083) 3.887 3.204 ( -1.147 3.110 3.491) 4.814 3.223 ( -2.092 1.052 2.634) 3.524 3.291 ( -3.937 2.076 3.871) 5.899 3.339 ( -3.699 -0.909 5.389) 6.600 3.402 ( 0.197 1.217 0.103) 1.238 3.426 ( 1.372 -1.113 0.854) 1.962 3.472 ( 2.344 3.695 -0.206) 4.381 3.554 ( 1.713 -3.096 1.524) 3.853 3.664 ( 7.013 4.127 11.907) 14.421 3.774 ( 5.195 -6.241 6.927) 10.674 4.045 ( 1.838 2.532 0.526) 3.172 4.077 ( 2.718 1.872 5.097) 6.072 4.160 ( 0.042 0.315 -4.580) 4.591 4.235 ( 1.224 -4.733 -0.936) 4.977 4.419 ( 4.559 2.451 4.338) 6.754 4.454 ( 3.578 -0.955 8.812) 9.559 4.769 ( 2.833 0.248 -2.955) 4.101 4.782 ( 2.967 -1.066 -2.478) 4.010 4.898 ( 3.934 2.932 -1.268) 5.068 4.955 ( 4.029 -2.221 -1.466) 4.828 6.815 ( 1.137 1.741 0.400) 2.117 6.861 ( 1.044 -2.438 0.648) 2.730 6.960 ( 1.695 0.496 7.004) 7.223 6.962 ( 1.620 0.273 7.588) 7.764 7.020 ( 1.268 2.391 0.855) 2.838 7.070 ( 0.630 -2.121 -1.021) 2.437 7.661 ( -1.111 -1.224 -0.501) 1.727 7.678 ( -1.597 -2.117 1.221) 2.920 7.864 ( 0.445 5.363 -3.687) 6.524 7.938 ( 2.301 -1.726 -4.479) 5.323 8.197 ( -1.788 0.826 2.808) 3.430 8.236 ( -0.494 -2.704 2.117) 3.469 8.378 ( -0.529 2.053 -1.808) 2.786 8.402 ( 0.487 -0.608 -3.656) 3.738 8.494 ( -0.091 5.742 0.682) 5.783 8.615 ( -1.644 -4.602 -0.311) 4.897 8.714 ( -3.462 1.583 -3.130) 4.929 8.765 ( -2.168 -3.488 -3.278) 5.254 8.866 ( 1.844 0.927 -5.519) 5.892 8.879 ( 1.377 -0.226 -5.762) 5.929 ======================= Grid point 93 (39/56) ======================= q-point: ( 0.29 0.33 0.33) 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 0.00e+00 0.00e+00 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 1.25e-05 1.25e-05 1.25e-05 1.25e-05 Number of triplets: 127 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.642 ( -9.425 0.683 14.583) 17.377 1.660 ( -8.451 -1.008 10.792) 13.744 1.765 ( -2.050 3.431 8.498) 9.391 1.867 ( -3.524 -6.442 5.891) 9.414 2.184 ( -2.482 6.204 2.499) 7.134 2.260 ( -3.730 -0.694 1.655) 4.140 2.317 ( 1.632 1.021 0.972) 2.157 2.331 ( 2.067 -1.108 5.557) 6.032 2.545 ( -9.008 1.032 -3.831) 9.843 2.580 ( -8.183 -1.599 -2.811) 8.799 2.715 ( 3.512 1.063 4.947) 6.159 2.780 ( 2.983 -5.635 6.880) 9.380 3.048 ( -1.500 2.104 6.063) 6.590 3.086 ( -2.635 -0.428 3.521) 4.419 3.155 ( -2.019 0.781 3.264) 3.917 3.166 ( -2.733 0.056 5.349) 6.007 3.244 ( -0.438 1.449 4.548) 4.794 3.290 ( -0.734 -1.222 5.719) 5.894 3.413 ( 1.527 2.536 -1.289) 3.228 3.474 ( 2.285 -2.596 -1.196) 3.659 3.525 ( 2.187 1.501 -2.767) 3.833 3.575 ( 0.240 -3.334 -0.360) 3.362 3.806 ( 5.699 4.640 6.746) 9.976 3.891 ( 5.193 -3.110 6.840) 9.134 4.094 ( 1.173 2.729 -4.025) 5.002 4.160 ( 3.514 -1.458 10.139) 10.829 4.185 ( 3.917 3.023 -0.228) 4.953 4.280 ( 3.459 -4.168 3.040) 6.211 4.502 ( 2.624 1.220 6.120) 6.770 4.521 ( 2.029 -0.523 10.179) 10.392 4.865 ( 5.670 -0.284 -2.358) 6.147 4.866 ( 4.619 -0.438 -2.120) 5.101 4.975 ( 2.822 2.971 -1.497) 4.362 5.034 ( 2.844 -2.413 -1.539) 4.035 6.845 ( 1.581 1.777 0.241) 2.390 6.882 ( 0.752 -1.413 0.258) 1.622 7.002 ( 1.798 0.353 4.245) 4.624 7.007 ( 2.140 -0.045 5.285) 5.702 7.070 ( 3.788 0.999 3.658) 5.360 7.097 ( 2.267 -1.276 0.881) 2.746 7.599 ( -4.632 -0.279 -0.077) 4.641 7.613 ( -4.494 -1.328 1.661) 4.972 7.904 ( 3.224 4.433 -0.869) 5.550 7.997 ( 2.707 -4.012 -2.613) 5.500 8.165 ( -0.772 2.117 1.340) 2.622 8.221 ( -0.221 -2.492 0.438) 2.540 8.354 ( -2.511 3.923 1.568) 4.914 8.412 ( 0.301 -1.528 -1.952) 2.497 8.473 ( -1.239 2.532 -2.512) 3.776 8.539 ( -5.273 -3.153 -1.078) 6.237 8.694 ( 1.315 1.564 -2.308) 3.083 8.739 ( 0.016 -2.657 -2.936) 3.960 8.891 ( 0.532 0.613 -5.733) 5.790 8.898 ( 0.255 -0.043 -6.273) 6.278 ======================= Grid point 94 (40/56) ======================= q-point: ( 0.43 0.33 0.33) 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 0.00e+00 0.00e+00 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 1.25e-05 1.25e-05 1.25e-05 1.25e-05 Number of triplets: 127 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.519 ( -2.147 0.525 6.822) 7.171 1.535 ( -3.351 -0.957 4.406) 5.617 1.733 ( -0.385 1.479 7.997) 8.142 1.774 ( -4.196 -2.274 6.548) 8.103 2.193 ( 2.737 2.629 1.311) 4.015 2.222 ( 0.739 1.001 0.321) 1.285 2.312 ( -3.531 0.275 0.480) 3.574 2.354 ( -2.371 -2.526 1.849) 3.927 2.395 ( -3.505 -0.192 -1.191) 3.707 2.400 ( -3.326 -0.342 -3.698) 4.985 2.827 ( 4.904 0.627 7.788) 9.225 2.850 ( 3.081 -1.902 9.284) 9.966 2.977 ( -3.171 2.364 7.702) 8.658 3.006 ( -4.495 -0.532 5.484) 7.111 3.133 ( -0.172 0.068 3.417) 3.422 3.138 ( -0.464 -0.477 3.238) 3.305 3.255 ( 1.071 2.319 5.427) 5.998 3.277 ( -0.846 1.389 5.938) 6.157 3.460 ( 2.467 -1.990 -0.483) 3.206 3.497 ( -0.541 -4.448 -0.229) 4.486 3.560 ( 1.163 0.138 -4.548) 4.697 3.573 ( -0.198 -1.453 -4.003) 4.263 3.905 ( 3.736 5.478 3.532) 7.513 3.952 ( -0.069 2.452 5.448) 5.975 4.115 ( 1.809 -0.964 -4.367) 4.824 4.160 ( -1.690 -3.561 0.448) 3.967 4.323 ( 5.785 2.101 8.061) 10.142 4.359 ( 2.529 -1.195 5.501) 6.171 4.522 ( -0.327 0.324 10.191) 10.202 4.527 ( -0.972 -0.167 13.307) 13.343 4.954 ( 3.379 1.015 -1.960) 4.036 4.977 ( 3.185 -0.543 -1.323) 3.491 5.010 ( 1.307 1.462 -2.572) 3.234 5.056 ( -0.991 -2.203 -1.784) 3.004 6.875 ( 1.130 1.135 0.288) 1.627 6.889 ( -0.137 -0.032 0.341) 0.369 7.028 ( 0.791 0.082 2.579) 2.699 7.034 ( 0.369 -0.352 2.791) 2.838 7.159 ( 3.427 -0.029 3.729) 5.065 7.164 ( 2.960 -0.330 3.481) 4.581 7.499 ( -3.481 0.229 1.587) 3.833 7.510 ( -4.192 -0.723 2.418) 4.893 7.976 ( 3.044 0.839 0.805) 3.259 8.020 ( -0.814 -3.256 0.063) 3.357 8.183 ( 2.709 3.799 0.279) 4.674 8.262 ( 4.221 -2.478 -1.373) 5.084 8.269 ( -4.753 4.755 1.986) 7.010 8.373 ( -5.018 -4.182 -0.316) 6.540 8.460 ( -0.272 0.376 -2.322) 2.368 8.461 ( -0.697 0.362 -1.981) 2.131 8.732 ( 1.666 0.635 -2.738) 3.268 8.748 ( 0.197 -0.787 -2.873) 2.985 8.893 ( -0.084 0.080 -6.497) 6.498 8.895 ( -0.287 -0.067 -6.481) 6.488 ======================= Grid point 105 (41/56) ======================= q-point: ( 0.00 0.00 0.42) 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 0.00e+00 0.00e+00 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 1.25e-05 1.25e-05 1.25e-05 1.25e-05 Number of triplets: 48 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.922 ( 0.000 0.000 10.110) 10.110 2.174 ( 0.000 0.000 0.111) 0.111 2.187 ( 0.000 0.000 7.142) 7.142 2.234 ( 0.000 0.000 7.198) 7.198 2.321 ( 0.000 0.000 2.983) 2.983 2.370 ( 0.000 0.000 0.996) 0.996 2.475 ( 0.000 0.000 12.433) 12.433 2.512 ( 0.000 0.000 7.607) 7.607 2.607 ( 0.000 0.000 7.002) 7.002 2.729 ( 0.000 0.000 -4.140) 4.140 2.859 ( 0.000 0.000 6.586) 6.586 2.897 ( 0.000 0.000 -4.003) 4.003 2.923 ( 0.000 0.000 -6.005) 6.005 3.194 ( 0.000 0.000 3.757) 3.757 3.209 ( 0.000 0.000 4.420) 4.420 3.218 ( 0.000 0.000 -2.018) 2.018 3.393 ( 0.000 0.000 2.865) 2.865 3.399 ( 0.000 0.000 1.705) 1.705 3.419 ( 0.000 0.000 2.977) 2.977 3.479 ( 0.000 0.000 2.326) 2.326 3.523 ( 0.000 0.000 -1.132) 1.132 3.539 ( 0.000 0.000 3.016) 3.016 3.765 ( 0.000 0.000 6.539) 6.539 3.826 ( 0.000 0.000 -9.602) 9.602 3.861 ( 0.000 0.000 -0.537) 0.537 3.877 ( 0.000 0.000 -8.598) 8.598 4.299 ( 0.000 0.000 7.789) 7.789 4.371 ( 0.000 0.000 2.577) 2.577 4.380 ( 0.000 0.000 10.141) 10.141 4.588 ( 0.000 0.000 3.917) 3.917 4.685 ( 0.000 0.000 -2.013) 2.013 4.714 ( 0.000 0.000 -2.459) 2.459 4.809 ( 0.000 0.000 1.493) 1.493 4.905 ( 0.000 0.000 -1.401) 1.401 6.779 ( 0.000 0.000 0.155) 0.155 6.852 ( 0.000 0.000 -2.549) 2.549 7.007 ( 0.000 0.000 2.264) 2.264 7.064 ( 0.000 0.000 4.878) 4.878 7.066 ( 0.000 0.000 0.062) 0.062 7.075 ( 0.000 0.000 3.739) 3.739 7.674 ( 0.000 0.000 -3.654) 3.654 7.705 ( 0.000 0.000 -0.112) 0.112 7.716 ( 0.000 0.000 -2.940) 2.940 7.809 ( 0.000 0.000 -4.785) 4.785 8.269 ( 0.000 0.000 1.096) 1.096 8.301 ( 0.000 0.000 -0.542) 0.542 8.303 ( 0.000 0.000 -1.664) 1.664 8.326 ( 0.000 0.000 -2.688) 2.688 8.466 ( 0.000 0.000 3.810) 3.810 8.666 ( 0.000 0.000 -1.398) 1.398 8.684 ( 0.000 0.000 -3.845) 3.845 8.722 ( 0.000 0.000 -8.072) 8.072 8.755 ( 0.000 0.000 -2.629) 2.629 8.761 ( 0.000 0.000 -1.595) 1.595 ======================= Grid point 106 (42/56) ======================= q-point: ( 0.14 0.00 0.42) 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 0.00e+00 0.00e+00 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 1.25e-05 1.25e-05 1.25e-05 1.25e-05 Number of triplets: 84 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.922 ( -0.374 0.000 9.094) 9.102 2.103 ( -7.873 0.000 6.878) 10.455 2.126 ( -4.461 0.000 6.807) 8.139 2.206 ( -8.507 0.000 1.596) 8.655 2.231 ( -3.920 0.000 12.082) 12.702 2.338 ( -3.206 0.000 -1.325) 3.469 2.350 ( -6.770 0.000 7.184) 9.871 2.462 ( -2.951 0.000 2.925) 4.155 2.627 ( -8.368 0.000 -5.821) 10.194 2.650 ( 2.370 0.000 5.350) 5.852 2.788 ( -5.856 0.000 -2.014) 6.193 2.942 ( 2.774 0.000 5.146) 5.846 2.961 ( 4.267 0.000 -4.529) 6.222 3.198 ( 1.458 0.000 -1.179) 1.875 3.211 ( 0.913 0.000 3.701) 3.812 3.273 ( 2.521 0.000 3.967) 4.700 3.331 ( -4.523 0.000 4.397) 6.309 3.403 ( -0.856 0.000 1.627) 1.839 3.423 ( -4.126 0.000 3.383) 5.335 3.446 ( 1.568 0.000 1.845) 2.421 3.450 ( -2.192 0.000 0.127) 2.196 3.627 ( 4.192 0.000 1.153) 4.348 3.753 ( -0.135 0.000 -0.830) 0.841 3.814 ( -0.916 0.000 -10.538) 10.577 3.924 ( 5.401 0.000 1.204) 5.533 3.988 ( 8.451 0.000 -1.023) 8.513 4.324 ( 2.160 0.000 6.669) 7.010 4.369 ( 0.407 0.000 2.572) 2.604 4.478 ( 7.317 0.000 9.835) 12.259 4.619 ( 2.793 0.000 3.908) 4.803 4.721 ( 3.795 0.000 -1.239) 3.992 4.784 ( 5.378 0.000 -1.100) 5.489 4.851 ( 3.407 0.000 1.399) 3.683 4.952 ( 3.944 0.000 -1.313) 4.157 6.786 ( 0.762 0.000 -0.077) 0.766 6.855 ( 0.347 0.000 -2.644) 2.667 7.027 ( 1.538 0.000 2.626) 3.043 7.076 ( 0.215 0.000 1.696) 1.710 7.082 ( 1.838 0.000 4.127) 4.518 7.088 ( 1.897 0.000 2.415) 3.071 7.648 ( -2.182 0.000 -2.638) 3.424 7.697 ( -1.880 0.000 -2.556) 3.173 7.745 ( 3.725 0.000 0.085) 3.726 7.855 ( 4.062 0.000 -4.881) 6.351 8.224 ( -3.492 0.000 0.884) 3.602 8.272 ( -2.555 0.000 -1.287) 2.861 8.322 ( 1.579 0.000 -1.492) 2.172 8.345 ( 1.535 0.000 -2.779) 3.175 8.463 ( -1.056 0.000 3.358) 3.520 8.636 ( -3.660 0.000 -2.835) 4.629 8.644 ( -0.956 0.000 -0.935) 1.337 8.706 ( -1.166 0.000 -7.332) 7.425 8.779 ( 1.287 0.000 -2.877) 3.152 8.783 ( 1.317 0.000 -2.299) 2.650 ======================= Grid point 107 (43/56) ======================= q-point: ( 0.29 0.00 0.42) 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 0.00e+00 0.00e+00 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 1.25e-05 1.25e-05 1.25e-05 1.25e-05 Number of triplets: 84 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.851 ( -13.262 0.000 9.562) 16.350 1.886 ( -3.494 0.000 7.296) 8.090 1.941 ( -13.415 0.000 13.234) 18.844 2.031 ( -8.111 0.000 -0.199) 8.113 2.102 ( -2.038 0.000 1.315) 2.426 2.263 ( -3.628 0.000 -0.570) 3.673 2.328 ( 0.970 0.000 1.823) 2.065 2.398 ( -3.553 0.000 -3.168) 4.760 2.448 ( -6.729 0.000 -2.627) 7.223 2.571 ( -6.755 0.000 -2.256) 7.122 2.808 ( 5.909 0.000 6.579) 8.843 3.012 ( 3.525 0.000 8.020) 8.760 3.033 ( 2.184 0.000 -3.293) 3.952 3.211 ( -3.079 0.000 7.609) 8.208 3.220 ( -0.030 0.000 3.937) 3.937 3.272 ( 1.077 0.000 -0.940) 1.429 3.319 ( -1.510 0.000 7.108) 7.267 3.346 ( -2.768 0.000 1.866) 3.338 3.350 ( 1.572 0.000 -1.318) 2.052 3.455 ( 1.105 0.000 -2.294) 2.546 3.480 ( 1.530 0.000 0.926) 1.788 3.677 ( -0.130 0.000 1.504) 1.510 3.759 ( 0.489 0.000 -2.850) 2.892 3.791 ( -0.993 0.000 -10.697) 10.743 4.066 ( 7.384 0.000 3.358) 8.111 4.176 ( 8.262 0.000 0.253) 8.266 4.359 ( 0.807 0.000 4.777) 4.845 4.393 ( 1.462 0.000 2.005) 2.482 4.627 ( 6.084 0.000 9.276) 11.093 4.693 ( 3.678 0.000 4.162) 5.555 4.845 ( 7.260 0.000 0.273) 7.265 4.891 ( 4.088 0.000 1.093) 4.231 4.925 ( 3.065 0.000 1.771) 3.540 5.038 ( 3.309 0.000 -0.783) 3.400 6.813 ( 1.705 0.000 -0.400) 1.752 6.866 ( 0.576 0.000 -2.371) 2.440 7.057 ( 1.184 0.000 2.742) 2.987 7.081 ( 0.241 0.000 1.889) 1.905 7.142 ( 2.980 0.000 2.258) 3.738 7.143 ( 3.635 0.000 2.456) 4.387 7.589 ( -3.185 0.000 -0.347) 3.203 7.638 ( -3.580 0.000 -1.296) 3.807 7.853 ( 6.189 0.000 0.689) 6.227 7.961 ( 5.285 0.000 -4.268) 6.793 8.155 ( -2.376 0.000 -0.436) 2.415 8.201 ( -3.689 0.000 -2.624) 4.527 8.355 ( 0.541 0.000 0.228) 0.587 8.383 ( 1.803 0.000 -2.284) 2.910 8.410 ( -2.782 0.000 1.242) 3.046 8.534 ( -5.904 0.000 -3.223) 6.727 8.651 ( 1.407 0.000 -0.689) 1.566 8.696 ( 0.330 0.000 -3.783) 3.798 8.792 ( -0.072 0.000 -3.524) 3.524 8.799 ( 0.161 0.000 -3.262) 3.266 ======================= Grid point 108 (44/56) ======================= q-point: ( 0.43 0.00 0.42) 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 0.00e+00 0.00e+00 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 1.25e-05 1.25e-05 1.25e-05 1.25e-05 Number of triplets: 84 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.640 ( -5.105 0.000 5.634) 7.603 1.675 ( -8.304 0.000 7.117) 10.937 1.843 ( -0.782 0.000 4.601) 4.667 1.885 ( -4.887 0.000 2.519) 5.498 2.112 ( 2.384 0.000 -3.135) 3.939 2.184 ( -3.899 0.000 -2.611) 4.692 2.306 ( -1.730 0.000 -0.453) 1.789 2.317 ( -2.950 0.000 -3.113) 4.288 2.415 ( 2.075 0.000 3.283) 3.884 2.470 ( -3.152 0.000 2.351) 3.932 2.943 ( 6.132 0.000 5.380) 8.157 3.038 ( -2.229 0.000 1.213) 2.538 3.086 ( 3.525 0.000 9.109) 9.768 3.153 ( -2.393 0.000 9.043) 9.354 3.213 ( -0.489 0.000 4.416) 4.443 3.228 ( -2.919 0.000 6.596) 7.214 3.300 ( 0.239 0.000 0.820) 0.854 3.308 ( -0.860 0.000 1.615) 1.829 3.452 ( 4.090 0.000 -6.596) 7.761 3.475 ( 0.548 0.000 -4.051) 4.088 3.517 ( 2.964 0.000 0.515) 3.008 3.618 ( -4.848 0.000 -2.189) 5.320 3.770 ( 0.577 0.000 -3.300) 3.350 3.780 ( -0.306 0.000 -5.436) 5.444 4.209 ( 5.631 0.000 4.182) 7.014 4.278 ( 0.080 0.000 2.829) 2.830 4.379 ( 1.985 0.000 1.108) 2.273 4.410 ( -0.254 0.000 0.590) 0.642 4.723 ( 2.950 0.000 8.197) 8.712 4.746 ( 0.873 0.000 5.767) 5.833 4.951 ( 1.663 0.000 2.091) 2.671 4.961 ( 1.000 0.000 0.983) 1.402 4.994 ( 5.286 0.000 1.727) 5.561 5.065 ( -1.021 0.000 0.135) 1.030 6.850 ( 1.543 0.000 -0.709) 1.698 6.871 ( -0.316 0.000 -1.449) 1.483 7.077 ( 0.655 0.000 2.113) 2.212 7.084 ( -0.030 0.000 1.719) 1.719 7.203 ( 2.273 0.000 1.310) 2.623 7.210 ( 1.901 0.000 0.799) 2.062 7.535 ( -1.212 0.000 2.001) 2.339 7.560 ( -3.202 0.000 1.093) 3.383 7.986 ( 5.556 0.000 0.505) 5.579 8.036 ( 1.008 0.000 -2.289) 2.501 8.138 ( -1.765 0.000 -2.320) 2.915 8.138 ( -0.268 0.000 -1.355) 1.381 8.319 ( -0.187 0.000 0.588) 0.617 8.398 ( -5.162 0.000 -2.732) 5.840 8.410 ( 0.856 0.000 -1.426) 1.663 8.414 ( -0.331 0.000 -1.546) 1.581 8.686 ( 1.604 0.000 -1.117) 1.955 8.705 ( 0.017 0.000 -1.999) 2.000 8.786 ( -0.175 0.000 -4.062) 4.066 8.792 ( -0.605 0.000 -3.997) 4.042 ======================= Grid point 112 (45/56) ======================= q-point: ( 0.00 0.33 0.42) 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 0.00e+00 0.00e+00 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 1.25e-05 1.25e-05 1.25e-05 1.25e-05 Number of triplets: 72 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.968 ( 0.000 4.177 8.390) 9.372 2.073 ( 0.000 -5.432 5.073) 7.433 2.250 ( 0.000 1.388 6.884) 7.023 2.260 ( 0.000 2.026 7.593) 7.859 2.315 ( 0.000 -0.036 -1.838) 1.839 2.346 ( 0.000 -1.959 0.791) 2.113 2.494 ( 0.000 0.661 8.143) 8.169 2.499 ( 0.000 -0.531 8.398) 8.414 2.638 ( 0.000 3.893 10.387) 11.092 2.754 ( 0.000 2.268 -3.371) 4.063 2.760 ( 0.000 -7.000 3.080) 7.648 2.815 ( 0.000 -3.390 3.592) 4.939 3.037 ( 0.000 4.966 -4.939) 7.004 3.126 ( 0.000 -4.068 -0.287) 4.078 3.232 ( 0.000 1.449 1.674) 2.214 3.244 ( 0.000 0.459 0.151) 0.483 3.413 ( 0.000 1.529 2.129) 2.621 3.421 ( 0.000 1.257 1.391) 1.875 3.434 ( 0.000 1.259 2.464) 2.767 3.466 ( 0.000 -1.311 1.643) 2.102 3.528 ( 0.000 0.501 0.451) 0.674 3.537 ( 0.000 -0.212 3.470) 3.476 3.677 ( 0.000 -1.971 -3.539) 4.051 3.721 ( 0.000 -5.587 -4.590) 7.231 4.010 ( 0.000 10.933 1.489) 11.034 4.046 ( 0.000 8.800 -2.220) 9.075 4.214 ( 0.000 -7.737 6.056) 9.825 4.225 ( 0.000 -8.154 2.488) 8.525 4.485 ( 0.000 4.394 7.328) 8.544 4.558 ( 0.000 -2.692 5.286) 5.932 4.691 ( 0.000 0.534 -1.383) 1.482 4.704 ( 0.000 -0.678 -1.410) 1.564 4.838 ( 0.000 2.304 0.055) 2.304 4.885 ( 0.000 -1.855 -1.107) 2.160 6.796 ( 0.000 1.511 -0.355) 1.552 6.832 ( 0.000 -1.662 -1.651) 2.343 7.023 ( 0.000 1.360 1.398) 1.951 7.053 ( 0.000 -1.242 -0.078) 1.245 7.068 ( 0.000 0.306 4.681) 4.691 7.073 ( 0.000 -0.141 4.537) 4.539 7.645 ( 0.000 -0.078 -1.379) 1.381 7.677 ( 0.000 -2.656 -2.137) 3.409 7.772 ( 0.000 3.418 -3.660) 5.007 7.813 ( 0.000 -0.448 -4.850) 4.870 8.264 ( 0.000 -0.227 1.494) 1.512 8.272 ( 0.000 -1.070 1.145) 1.567 8.322 ( 0.000 0.542 -2.531) 2.589 8.327 ( 0.000 0.002 -2.784) 2.784 8.521 ( 0.000 4.581 1.338) 4.772 8.619 ( 0.000 -4.175 -1.618) 4.477 8.694 ( 0.000 0.858 -4.442) 4.524 8.713 ( 0.000 -0.799 -6.264) 6.315 8.756 ( 0.000 0.104 -1.885) 1.888 8.759 ( 0.000 -0.134 -1.603) 1.608 ======================= Grid point 113 (46/56) ======================= q-point: ( 0.14 0.33 0.42) 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 0.00e+00 0.00e+00 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 1.25e-05 1.25e-05 1.25e-05 1.25e-05 Number of triplets: 126 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.954 ( -1.557 2.872 7.474) 8.157 2.030 ( -3.734 -4.212 4.795) 7.394 2.162 ( -10.085 1.969 12.515) 16.193 2.207 ( -8.174 -2.102 12.637) 15.196 2.267 ( -3.489 4.221 -1.487) 5.675 2.321 ( -1.540 -0.818 -0.555) 1.830 2.373 ( -5.625 1.176 3.862) 6.924 2.423 ( -3.081 -3.404 3.581) 5.823 2.641 ( -6.964 1.662 -4.033) 8.218 2.671 ( -5.553 0.148 -1.488) 5.751 2.760 ( 0.880 0.756 2.899) 3.123 2.848 ( 4.492 -5.680 10.109) 12.434 3.048 ( 1.480 4.332 -3.407) 5.707 3.130 ( 0.914 -3.814 -0.444) 3.947 3.259 ( 1.863 1.782 1.338) 2.904 3.277 ( 2.229 -0.121 2.584) 3.415 3.358 ( -4.530 2.463 3.805) 6.408 3.403 ( -4.345 -1.307 2.987) 5.432 3.432 ( -0.200 1.201 1.398) 1.854 3.444 ( -0.016 -0.151 0.556) 0.577 3.473 ( -0.875 2.638 0.852) 2.907 3.562 ( 0.046 -5.319 -0.268) 5.326 3.713 ( 3.738 1.978 -4.576) 6.231 3.802 ( 5.689 -6.032 -2.925) 8.792 4.003 ( -0.227 10.933 -2.213) 11.157 4.132 ( 6.862 8.439 3.651) 11.473 4.211 ( 0.571 -8.601 1.332) 8.723 4.296 ( 5.109 -6.531 6.627) 10.615 4.542 ( 4.778 3.844 7.171) 9.435 4.602 ( 3.484 -1.817 4.930) 6.304 4.727 ( 3.541 0.767 -0.947) 3.745 4.756 ( 4.404 -1.886 0.278) 4.799 4.887 ( 3.929 2.516 -0.155) 4.668 4.933 ( 4.012 -1.756 -0.978) 4.487 6.804 ( 0.765 1.510 -0.631) 1.807 6.838 ( 0.575 -1.499 -1.894) 2.483 7.040 ( 1.230 1.081 2.065) 2.635 7.064 ( 0.654 -1.058 1.308) 1.805 7.085 ( 1.666 0.186 3.862) 4.211 7.087 ( 1.748 -0.060 3.421) 3.842 7.638 ( -1.058 0.196 -1.438) 1.796 7.667 ( -1.238 -2.168 -1.919) 3.149 7.796 ( 2.637 3.328 -2.546) 4.951 7.846 ( 3.163 -1.265 -4.482) 5.630 8.230 ( -2.928 0.634 1.009) 3.162 8.252 ( -2.242 -1.388 0.020) 2.637 8.331 ( 1.167 0.556 -2.181) 2.535 8.340 ( 1.266 -0.352 -2.530) 2.851 8.512 ( -1.480 4.090 0.983) 4.459 8.598 ( -2.508 -3.409 -1.776) 4.590 8.657 ( -1.596 0.855 -2.370) 2.983 8.681 ( -1.322 -1.531 -4.566) 4.994 8.782 ( 1.344 0.323 -2.813) 3.135 8.787 ( 1.295 0.012 -3.115) 3.373 ======================= Grid point 114 (47/56) ======================= q-point: ( 0.29 0.33 0.42) 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 0.00e+00 0.00e+00 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 1.25e-05 1.25e-05 1.25e-05 1.25e-05 Number of triplets: 126 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.869 ( -12.746 1.827 8.590) 15.479 1.905 ( -4.718 1.640 8.108) 9.524 1.921 ( -14.125 -2.282 11.442) 18.321 1.951 ( -4.713 -3.440 3.926) 7.032 2.200 ( -3.539 5.093 -0.914) 6.269 2.260 ( -3.649 -0.822 -1.200) 3.928 2.345 ( 0.797 1.738 1.528) 2.447 2.385 ( -1.642 -1.366 -0.777) 2.273 2.450 ( -8.422 0.589 -4.799) 9.711 2.502 ( -7.402 -4.619 -4.382) 9.763 2.853 ( 5.960 3.945 8.416) 11.041 2.948 ( 4.782 -4.624 9.660) 11.729 3.083 ( 1.211 3.246 -1.318) 3.707 3.152 ( 0.330 -3.455 1.776) 3.899 3.256 ( -3.351 1.902 6.342) 7.420 3.287 ( -1.763 -1.087 3.977) 4.484 3.313 ( -0.452 1.653 3.580) 3.969 3.340 ( 2.524 -0.706 -0.808) 2.742 3.404 ( -1.946 3.838 1.417) 4.530 3.455 ( 0.970 -0.309 -0.913) 1.368 3.483 ( 0.690 0.389 -0.669) 1.037 3.544 ( -1.695 -6.588 -2.439) 7.227 3.799 ( 3.976 4.917 -3.948) 7.455 3.927 ( 5.063 -4.874 -5.176) 8.728 3.997 ( 0.114 8.541 -0.170) 8.544 4.203 ( -0.739 -8.333 0.957) 8.420 4.309 ( 7.923 5.758 3.990) 10.576 4.409 ( 4.965 -2.373 6.338) 8.393 4.648 ( 4.540 1.810 7.017) 8.551 4.682 ( 3.611 -1.163 4.697) 6.038 4.834 ( 6.017 0.233 -0.263) 6.028 4.864 ( 5.344 -2.007 2.703) 6.316 4.968 ( 3.090 2.824 0.356) 4.201 5.018 ( 3.224 -1.813 -0.268) 3.708 6.829 ( 1.532 1.315 -0.953) 2.232 6.855 ( 0.975 -1.006 -1.954) 2.405 7.063 ( 0.917 0.521 2.578) 2.785 7.075 ( 0.439 -0.540 2.114) 2.226 7.140 ( 3.207 0.081 2.491) 4.062 7.144 ( 3.297 -0.151 2.251) 3.995 7.594 ( -2.898 0.663 -0.285) 2.986 7.619 ( -3.188 -1.491 -0.839) 3.618 7.885 ( 5.310 2.582 -0.729) 5.949 7.938 ( 4.927 -2.119 -3.130) 6.210 8.165 ( -2.500 1.080 -0.676) 2.806 8.192 ( -2.727 -1.097 -2.315) 3.741 8.361 ( 0.924 0.579 -0.536) 1.215 8.373 ( 1.565 -0.537 -1.597) 2.299 8.446 ( -3.921 2.836 -0.290) 4.848 8.506 ( -5.546 -2.528 -2.356) 6.535 8.659 ( 1.309 0.768 -1.182) 1.924 8.680 ( 0.896 -1.184 -2.588) 2.984 8.795 ( -0.074 0.301 -3.518) 3.532 8.800 ( -0.024 -0.062 -3.602) 3.603 ======================= Grid point 115 (48/56) ======================= q-point: ( 0.43 0.33 0.42) 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 0.00e+00 0.00e+00 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 1.25e-05 1.25e-05 1.25e-05 1.25e-05 Number of triplets: 126 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.645 ( -5.949 0.583 6.303) 8.687 1.663 ( -7.595 -1.007 6.957) 10.349 1.854 ( -1.011 0.927 4.518) 4.722 1.874 ( -2.650 -0.887 3.699) 4.636 2.147 ( -0.549 2.600 -4.629) 5.337 2.183 ( -3.346 -0.554 -4.231) 5.423 2.313 ( -2.008 0.723 -0.216) 2.145 2.323 ( -3.258 0.276 -1.279) 3.511 2.390 ( 1.588 -1.015 1.547) 2.438 2.422 ( -1.609 -3.401 1.121) 3.926 2.982 ( 5.702 3.014 7.324) 9.759 3.043 ( 3.807 -2.470 9.831) 10.828 3.076 ( -2.001 2.029 2.161) 3.576 3.123 ( -2.754 -2.251 6.344) 7.273 3.220 ( -0.369 0.749 5.227) 5.293 3.231 ( -1.733 -0.295 5.659) 5.926 3.332 ( 1.169 3.261 1.821) 3.913 3.361 ( -1.628 4.013 1.798) 4.689 3.418 ( 3.776 -3.094 -3.644) 6.092 3.477 ( 0.906 -0.372 -2.450) 2.639 3.487 ( -1.076 -2.498 -3.097) 4.122 3.496 ( -2.091 -5.071 -1.563) 5.703 3.876 ( 3.284 8.116 -4.020) 9.634 3.936 ( -2.245 9.724 -5.260) 11.281 4.073 ( 5.017 -8.242 0.668) 9.672 4.161 ( -3.130 -9.423 0.327) 9.934 4.446 ( 4.374 4.583 3.894) 7.436 4.480 ( 1.166 1.864 4.619) 5.116 4.718 ( 2.008 -0.130 6.987) 7.271 4.732 ( 0.806 -1.207 5.842) 6.020 4.943 ( 3.779 0.557 0.732) 3.889 4.969 ( 3.292 -1.352 1.116) 3.730 5.004 ( 1.018 2.027 2.027) 3.042 5.046 ( -0.819 -1.714 0.919) 2.110 6.860 ( 1.138 0.719 -1.054) 1.710 6.870 ( 0.196 -0.186 -1.435) 1.460 7.078 ( 0.473 0.117 2.177) 2.231 7.082 ( 0.113 -0.198 1.969) 1.982 7.202 ( 2.202 0.084 1.105) 2.465 7.207 ( 1.951 -0.260 0.821) 2.132 7.538 ( -1.630 0.358 1.874) 2.510 7.550 ( -2.637 -0.736 1.411) 3.080 7.987 ( 3.356 0.445 0.607) 3.439 8.011 ( 1.108 -1.745 -0.605) 2.154 8.148 ( 1.305 1.972 -2.752) 3.628 8.173 ( 0.649 0.536 -4.911) 4.983 8.320 ( -2.552 0.867 1.622) 3.146 8.362 ( -4.441 -2.528 -0.696) 5.158 8.418 ( 0.384 0.338 -1.897) 1.965 8.420 ( -0.367 0.182 -2.071) 2.111 8.691 ( 1.334 0.424 -1.335) 1.934 8.701 ( 0.554 -0.408 -1.784) 1.912 8.787 ( -0.370 0.159 -3.993) 4.013 8.791 ( -0.617 -0.159 -4.020) 4.070 ======================= Grid point 126 (49/56) ======================= q-point: ( 0.00 0.00 -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 0.00e+00 0.00e+00 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 1.25e-05 1.25e-05 1.25e-05 1.25e-05 Number of triplets: 32 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.093 ( 0.000 0.000 -6.985) 6.985 2.093 ( 0.000 0.000 6.985) 6.985 2.311 ( 0.000 0.000 -5.328) 5.328 2.311 ( 0.000 0.000 5.328) 5.328 2.333 ( 0.000 0.000 -2.574) 2.574 2.333 ( 0.000 0.000 2.574) 2.574 2.632 ( 0.000 0.000 -5.120) 5.120 2.632 ( 0.000 0.000 5.120) 5.120 2.702 ( 0.000 0.000 -10.463) 10.463 2.702 ( 0.000 0.000 10.463) 10.463 2.777 ( 0.000 0.000 -8.246) 8.246 2.777 ( 0.000 0.000 8.246) 8.246 3.099 ( 0.000 0.000 -10.107) 10.107 3.099 ( 0.000 0.000 10.107) 10.107 3.242 ( 0.000 0.000 -0.684) 0.684 3.242 ( 0.000 0.000 0.684) 0.684 3.425 ( 0.000 0.000 -0.137) 0.137 3.425 ( 0.000 0.000 0.137) 0.137 3.503 ( 0.000 0.000 -0.658) 0.658 3.503 ( 0.000 0.000 0.658) 0.658 3.511 ( 0.000 0.000 -5.504) 5.504 3.511 ( 0.000 0.000 5.504) 5.504 3.752 ( 0.000 0.000 -2.803) 2.803 3.752 ( 0.000 0.000 2.803) 2.803 3.832 ( 0.000 0.000 -2.117) 2.117 3.832 ( 0.000 0.000 2.117) 2.117 4.390 ( 0.000 0.000 -1.338) 1.338 4.390 ( 0.000 0.000 1.338) 1.338 4.564 ( 0.000 0.000 -6.266) 6.266 4.564 ( 0.000 0.000 6.266) 6.266 4.676 ( 0.000 0.000 -1.092) 1.092 4.676 ( 0.000 0.000 1.092) 1.092 4.859 ( 0.000 0.000 -3.160) 3.160 4.859 ( 0.000 0.000 3.160) 3.160 6.802 ( 0.000 0.000 -2.151) 2.151 6.802 ( 0.000 0.000 2.151) 2.151 7.047 ( 0.000 0.000 -1.565) 1.565 7.047 ( 0.000 0.000 1.565) 1.565 7.115 ( 0.000 0.000 -0.290) 0.290 7.115 ( 0.000 0.000 0.290) 0.290 7.656 ( 0.000 0.000 -1.925) 1.925 7.656 ( 0.000 0.000 1.925) 1.925 7.731 ( 0.000 0.000 -2.853) 2.853 7.731 ( 0.000 0.000 2.853) 2.853 8.286 ( 0.000 0.000 -0.811) 0.811 8.286 ( 0.000 0.000 0.811) 0.811 8.292 ( 0.000 0.000 -0.656) 0.656 8.292 ( 0.000 0.000 0.656) 0.656 8.564 ( 0.000 0.000 -6.597) 6.597 8.564 ( 0.000 0.000 6.597) 6.597 8.649 ( 0.000 0.000 -0.057) 0.057 8.649 ( 0.000 0.000 0.057) 0.057 8.742 ( 0.000 0.000 -0.261) 0.261 8.742 ( 0.000 0.000 0.261) 0.261 ======================= Grid point 128 (50/56) ======================= q-point: ( 0.14 0.00 -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 0.00e+00 0.00e+00 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 1.25e-05 1.25e-05 1.25e-05 1.25e-05 Number of triplets: 50 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.070 ( -2.484 0.000 -5.756) 6.269 2.070 ( -2.484 0.000 5.756) 6.269 2.239 ( -5.498 0.000 -3.934) 6.760 2.239 ( -5.498 0.000 3.934) 6.760 2.336 ( -1.614 0.000 -0.443) 1.673 2.336 ( -1.614 0.000 0.443) 1.673 2.487 ( -12.782 0.000 -1.051) 12.825 2.487 ( -12.782 0.000 1.051) 12.825 2.584 ( -6.499 0.000 -8.021) 10.324 2.584 ( -6.499 0.000 8.021) 10.324 2.842 ( 4.123 0.000 -6.898) 8.037 2.842 ( 4.123 0.000 6.898) 8.037 3.103 ( 1.526 0.000 -7.837) 7.984 3.103 ( 1.526 0.000 7.837) 7.984 3.279 ( 1.881 0.000 -2.569) 3.183 3.279 ( 1.881 0.000 2.569) 3.183 3.418 ( -2.213 0.000 -3.111) 3.818 3.418 ( -2.213 0.000 3.111) 3.818 3.433 ( -2.373 0.000 -0.621) 2.453 3.433 ( -2.373 0.000 0.621) 2.453 3.566 ( 2.386 0.000 -7.556) 7.924 3.566 ( 2.386 0.000 7.556) 7.924 3.710 ( -1.428 0.000 -0.170) 1.438 3.710 ( -1.428 0.000 0.170) 1.438 3.955 ( 8.360 0.000 -0.593) 8.381 3.955 ( 8.360 0.000 0.593) 8.381 4.392 ( 0.555 0.000 -0.136) 0.571 4.392 ( 0.555 0.000 0.136) 0.571 4.627 ( 4.400 0.000 -3.134) 5.402 4.627 ( 4.400 0.000 3.134) 5.402 4.739 ( 5.898 0.000 -2.500) 6.406 4.739 ( 5.898 0.000 2.500) 6.406 4.906 ( 3.973 0.000 -3.416) 5.240 4.906 ( 3.973 0.000 3.416) 5.240 6.806 ( 0.438 0.000 -2.031) 2.077 6.806 ( 0.438 0.000 2.031) 2.077 7.069 ( 1.638 0.000 -1.365) 2.132 7.069 ( 1.638 0.000 1.365) 2.132 7.123 ( 0.967 0.000 -0.124) 0.975 7.123 ( 0.967 0.000 0.124) 0.975 7.641 ( -1.353 0.000 -1.940) 2.365 7.641 ( -1.353 0.000 1.940) 2.365 7.775 ( 4.025 0.000 -3.001) 5.020 7.775 ( 4.025 0.000 3.001) 5.020 8.244 ( -3.617 0.000 -1.291) 3.840 8.244 ( -3.617 0.000 1.291) 3.840 8.311 ( 1.734 0.000 -0.597) 1.834 8.311 ( 1.734 0.000 0.597) 1.834 8.547 ( -2.325 0.000 -5.404) 5.883 8.547 ( -2.325 0.000 5.404) 5.883 8.634 ( -0.260 0.000 -0.379) 0.460 8.634 ( -0.260 0.000 0.379) 0.460 8.757 ( 0.817 0.000 -0.238) 0.851 8.757 ( 0.817 0.000 0.238) 0.851 ======================= Grid point 130 (51/56) ======================= q-point: ( 0.29 0.00 -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 0.00e+00 0.00e+00 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 1.25e-05 1.25e-05 1.25e-05 1.25e-05 Number of triplets: 50 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.977 ( -7.263 0.000 -0.900) 7.318 1.977 ( -7.263 0.000 0.900) 7.318 2.040 ( -13.822 0.000 -4.302) 14.476 2.040 ( -13.822 0.000 4.302) 14.476 2.182 ( -6.429 0.000 -8.547) 10.695 2.182 ( -6.429 0.000 8.547) 10.695 2.341 ( -2.578 0.000 -0.697) 2.670 2.341 ( -2.578 0.000 0.697) 2.670 2.491 ( -2.103 0.000 -5.224) 5.632 2.491 ( -2.103 0.000 5.224) 5.632 2.938 ( 4.743 0.000 -6.192) 7.800 2.938 ( 4.743 0.000 6.192) 7.800 3.162 ( 3.640 0.000 -6.850) 7.757 3.162 ( 3.640 0.000 6.850) 7.757 3.302 ( 0.426 0.000 -3.655) 3.680 3.302 ( 0.426 0.000 3.655) 3.680 3.340 ( -3.220 0.000 -3.256) 4.580 3.340 ( -3.220 0.000 3.256) 4.580 3.416 ( -0.821 0.000 -1.735) 1.919 3.416 ( -0.821 0.000 1.735) 1.919 3.578 ( -1.390 0.000 -9.163) 9.268 3.578 ( -1.390 0.000 9.163) 9.268 3.712 ( 1.277 0.000 -0.480) 1.365 3.712 ( 1.277 0.000 0.480) 1.365 4.137 ( 8.254 0.000 -1.571) 8.402 4.137 ( 8.254 0.000 1.571) 8.402 4.406 ( 0.414 0.000 -0.089) 0.424 4.406 ( 0.414 0.000 0.089) 0.424 4.722 ( 4.252 0.000 -0.531) 4.285 4.722 ( 4.252 0.000 0.531) 4.285 4.879 ( 6.152 0.000 -1.202) 6.268 4.879 ( 6.152 0.000 1.202) 6.268 4.999 ( 4.143 0.000 -3.807) 5.626 4.999 ( 4.143 0.000 3.807) 5.626 6.824 ( 1.232 0.000 -1.558) 1.986 6.824 ( 1.232 0.000 1.558) 1.986 7.093 ( 0.538 0.000 -0.671) 0.860 7.093 ( 0.538 0.000 0.671) 0.860 7.165 ( 2.753 0.000 -0.003) 2.753 7.165 ( 2.753 0.000 0.003) 2.753 7.603 ( -2.149 0.000 -1.638) 2.702 7.603 ( -2.149 0.000 1.638) 2.702 7.888 ( 6.207 0.000 -2.921) 6.860 7.888 ( 6.207 0.000 2.921) 6.860 8.159 ( -3.732 0.000 -1.250) 3.936 8.159 ( -3.732 0.000 1.250) 3.936 8.355 ( 2.109 0.000 -0.542) 2.177 8.355 ( 2.109 0.000 0.542) 2.177 8.462 ( -5.187 0.000 -3.618) 6.324 8.462 ( -5.187 0.000 3.618) 6.324 8.651 ( 1.429 0.000 -0.893) 1.685 8.651 ( 1.429 0.000 0.893) 1.685 8.762 ( -0.316 0.000 -0.330) 0.456 8.762 ( -0.316 0.000 0.330) 0.456 ======================= Grid point 132 (52/56) ======================= q-point: ( 0.43 0.00 -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 0.00e+00 0.00e+00 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 1.25e-05 1.25e-05 1.25e-05 1.25e-05 Number of triplets: 50 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.730 ( -8.439 0.000 -2.097) 8.696 1.730 ( -8.439 0.000 2.097) 8.696 1.902 ( -2.783 0.000 -1.052) 2.975 1.902 ( -2.783 0.000 1.052) 2.975 2.104 ( -1.728 0.000 -3.360) 3.779 2.104 ( -1.728 0.000 3.360) 3.779 2.298 ( -1.200 0.000 -0.240) 1.224 2.298 ( -1.200 0.000 0.240) 1.224 2.475 ( -0.081 0.000 -1.888) 1.890 2.475 ( -0.081 0.000 1.888) 1.890 3.021 ( 2.483 0.000 -2.491) 3.517 3.021 ( 2.483 0.000 2.491) 3.517 3.242 ( 3.537 0.000 -6.258) 7.188 3.242 ( 3.537 0.000 6.258) 7.188 3.291 ( -1.412 0.000 -2.901) 3.226 3.291 ( -1.412 0.000 2.901) 3.226 3.301 ( -0.699 0.000 -1.187) 1.377 3.301 ( -0.699 0.000 1.187) 1.377 3.392 ( -1.202 0.000 -3.366) 3.574 3.392 ( -1.202 0.000 3.366) 3.574 3.539 ( -1.411 0.000 -3.060) 3.370 3.539 ( -1.411 0.000 3.060) 3.370 3.737 ( 0.757 0.000 -0.008) 0.757 3.737 ( 0.757 0.000 0.008) 0.757 4.279 ( 4.571 0.000 -1.080) 4.697 4.279 ( 4.571 0.000 1.080) 4.697 4.399 ( -0.995 0.000 -0.340) 1.052 4.399 ( -0.995 0.000 0.340) 1.052 4.789 ( 1.742 0.000 -0.053) 1.742 4.789 ( 1.742 0.000 0.053) 1.742 4.972 ( 2.334 0.000 -0.011) 2.334 4.972 ( 2.334 0.000 0.011) 2.334 5.061 ( 1.540 0.000 -2.098) 2.603 5.061 ( 1.540 0.000 2.098) 2.603 6.848 ( 0.747 0.000 -0.611) 0.966 6.848 ( 0.747 0.000 0.611) 0.966 7.099 ( 0.113 0.000 -0.160) 0.196 7.099 ( 0.113 0.000 0.160) 0.196 7.216 ( 1.567 0.000 -0.103) 1.571 7.216 ( 1.567 0.000 0.103) 1.571 7.562 ( -1.288 0.000 -0.714) 1.473 7.562 ( -1.288 0.000 0.714) 1.473 8.001 ( 3.155 0.000 -1.167) 3.364 8.001 ( 3.155 0.000 1.167) 3.364 8.115 ( 0.037 0.000 -0.322) 0.324 8.115 ( 0.037 0.000 0.322) 0.324 8.345 ( -3.973 0.000 -2.258) 4.569 8.345 ( -3.973 0.000 2.258) 4.569 8.396 ( 0.676 0.000 -0.135) 0.690 8.396 ( 0.676 0.000 0.135) 0.690 8.681 ( 1.101 0.000 -0.518) 1.217 8.681 ( 1.101 0.000 0.518) 1.217 8.748 ( -0.735 0.000 -0.310) 0.798 8.748 ( -0.735 0.000 0.310) 0.798 ======================= Grid point 140 (53/56) ======================= q-point: ( 0.00 0.33 -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 0.00e+00 0.00e+00 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 1.25e-05 1.25e-05 1.25e-05 1.25e-05 Number of triplets: 44 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.096 ( 0.000 0.221 -3.604) 3.611 2.096 ( 0.000 0.221 3.604) 3.611 2.285 ( 0.000 -1.304 -0.903) 1.586 2.285 ( 0.000 -1.304 0.903) 1.586 2.348 ( 0.000 0.619 -0.458) 0.770 2.348 ( 0.000 0.619 0.458) 0.770 2.631 ( 0.000 -0.103 -3.755) 3.756 2.631 ( 0.000 -0.103 3.755) 3.756 2.660 ( 0.000 -1.400 -5.356) 5.536 2.660 ( 0.000 -1.400 5.356) 5.536 2.884 ( 0.000 7.105 -10.400) 12.595 2.884 ( 0.000 7.105 10.400) 12.595 3.028 ( 0.000 -6.018 -9.974) 11.649 3.028 ( 0.000 -6.018 9.974) 11.649 3.249 ( 0.000 0.285 -0.046) 0.288 3.249 ( 0.000 0.285 0.046) 0.288 3.429 ( 0.000 0.238 -0.264) 0.356 3.429 ( 0.000 0.238 0.264) 0.356 3.480 ( 0.000 -0.665 -0.639) 0.922 3.480 ( 0.000 -0.665 0.639) 0.922 3.551 ( 0.000 2.413 -1.814) 3.019 3.551 ( 0.000 2.413 1.814) 3.019 3.637 ( 0.000 -4.812 -2.000) 5.211 3.637 ( 0.000 -4.812 2.000) 5.211 4.024 ( 0.000 11.519 -0.109) 11.519 4.024 ( 0.000 11.519 0.109) 11.519 4.268 ( 0.000 -9.581 -0.187) 9.583 4.268 ( 0.000 -9.581 0.187) 9.583 4.588 ( 0.000 0.880 -2.127) 2.302 4.588 ( 0.000 0.880 2.127) 2.302 4.692 ( 0.000 0.999 -0.352) 1.059 4.692 ( 0.000 0.999 0.352) 1.059 4.854 ( 0.000 -0.315 -1.660) 1.690 4.854 ( 0.000 -0.315 1.660) 1.690 6.803 ( 0.000 0.005 -1.077) 1.077 6.803 ( 0.000 0.005 1.077) 1.077 7.046 ( 0.000 -0.022 -0.782) 0.782 7.046 ( 0.000 -0.022 0.782) 0.782 7.116 ( 0.000 0.092 -0.156) 0.181 7.116 ( 0.000 0.092 0.156) 0.181 7.637 ( 0.000 -0.952 -1.097) 1.453 7.637 ( 0.000 -0.952 1.097) 1.453 7.748 ( 0.000 0.869 -1.294) 1.558 7.748 ( 0.000 0.869 1.294) 1.558 8.288 ( 0.000 0.090 -0.325) 0.337 8.288 ( 0.000 0.090 0.325) 0.337 8.291 ( 0.000 -0.062 -0.238) 0.246 8.291 ( 0.000 -0.062 0.238) 0.246 8.561 ( 0.000 -0.138 -3.266) 3.269 8.561 ( 0.000 -0.138 3.266) 3.269 8.650 ( 0.000 0.072 -0.017) 0.074 8.650 ( 0.000 0.072 0.017) 0.074 8.742 ( 0.000 -0.002 -0.129) 0.129 8.742 ( 0.000 -0.002 0.129) 0.129 ======================= Grid point 142 (54/56) ======================= q-point: ( 0.14 0.33 -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 0.00e+00 0.00e+00 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 1.25e-05 1.25e-05 1.25e-05 1.25e-05 Number of triplets: 74 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.054 ( -3.309 -0.307 0.000) 3.323 2.064 ( -3.834 -0.939 -0.000) 3.948 2.246 ( -2.340 1.971 0.000) 3.059 2.278 ( -3.734 0.617 0.000) 3.785 2.323 ( -1.136 -0.342 0.000) 1.186 2.334 ( -2.357 -0.401 0.000) 2.391 2.480 ( -11.682 -0.470 0.000) 11.691 2.481 ( -13.321 -0.663 -0.000) 13.337 2.540 ( -6.970 -0.316 0.000) 6.977 2.568 ( -8.698 -2.347 -0.000) 9.009 2.905 ( 3.514 6.391 0.000) 7.294 2.938 ( 3.398 5.854 -0.000) 6.769 3.041 ( 2.239 -5.769 0.000) 6.188 3.048 ( 2.261 -4.376 -0.000) 4.925 3.283 ( 2.287 0.628 -0.000) 2.372 3.290 ( 2.029 0.151 0.000) 2.034 3.413 ( -2.132 0.261 0.000) 2.148 3.421 ( -2.243 -0.445 0.000) 2.286 3.446 ( -1.233 1.758 0.000) 2.147 3.456 ( -3.339 1.453 0.000) 3.641 3.507 ( 1.347 -2.188 0.000) 2.569 3.543 ( -2.846 -5.431 0.000) 6.132 3.648 ( 4.342 4.430 0.000) 6.203 3.758 ( 5.707 -5.957 0.000) 8.250 3.983 ( -0.241 11.704 0.000) 11.707 4.164 ( 8.399 9.795 0.000) 12.903 4.227 ( -0.819 -9.616 0.000) 9.651 4.364 ( 5.303 -7.032 0.000) 8.807 4.630 ( 3.983 0.265 -0.000) 3.992 4.631 ( 3.030 0.094 0.000) 3.032 4.728 ( 4.121 2.225 0.000) 4.683 4.778 ( 6.659 -0.885 0.000) 6.717 4.890 ( 3.441 0.671 0.000) 3.505 4.913 ( 4.550 -0.659 0.000) 4.598 6.806 ( 0.470 0.048 -0.000) 0.472 6.807 ( 0.502 0.034 0.000) 0.503 7.069 ( 1.672 -0.006 -0.000) 1.672 7.069 ( 1.684 -0.024 0.000) 1.684 7.123 ( 0.871 0.076 0.000) 0.875 7.124 ( 0.918 0.047 -0.000) 0.919 7.629 ( -0.862 -0.503 0.000) 0.998 7.632 ( -0.908 -0.739 -0.000) 1.171 7.782 ( 3.536 0.654 0.000) 3.596 7.786 ( 3.513 0.370 0.000) 3.533 8.245 ( -3.662 0.125 -0.000) 3.664 8.246 ( -3.598 0.040 0.000) 3.599 8.310 ( 1.753 -0.029 -0.000) 1.753 8.311 ( 1.761 -0.059 0.000) 1.762 8.544 ( -2.308 -0.046 0.000) 2.308 8.546 ( -2.226 -0.167 0.000) 2.233 8.634 ( -0.336 0.046 -0.000) 0.339 8.635 ( -0.309 0.009 0.000) 0.310 8.757 ( 0.831 0.026 0.000) 0.832 8.757 ( 0.833 0.009 -0.000) 0.833 ======================= Grid point 144 (55/56) ======================= q-point: ( 0.29 0.33 -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 0.00e+00 0.00e+00 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 1.25e-05 1.25e-05 1.25e-05 1.25e-05 Number of triplets: 74 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.941 ( -8.085 -0.496 0.000) 8.100 1.960 ( -6.212 -2.109 0.000) 6.560 2.066 ( -15.835 2.823 0.000) 16.084 2.086 ( -14.388 1.089 -0.000) 14.429 2.183 ( -6.179 0.281 0.000) 6.185 2.187 ( -4.830 0.192 -0.000) 4.834 2.350 ( -1.766 1.504 0.000) 2.320 2.367 ( -1.630 2.022 0.000) 2.598 2.420 ( -3.506 -4.615 0.000) 5.796 2.437 ( -2.031 -3.994 -0.000) 4.481 2.996 ( 4.559 5.126 0.000) 6.860 3.017 ( 3.854 5.055 -0.000) 6.356 3.110 ( 3.700 -4.373 0.000) 5.728 3.116 ( 4.005 -3.565 -0.000) 5.362 3.308 ( -0.538 0.614 0.000) 0.817 3.314 ( -0.129 0.115 0.000) 0.173 3.348 ( -2.427 1.130 0.000) 2.677 3.363 ( -1.039 0.515 0.000) 1.160 3.421 ( -1.062 0.819 0.000) 1.342 3.441 ( -0.136 2.270 0.000) 2.274 3.481 ( -3.238 -4.463 0.000) 5.514 3.523 ( -0.159 -3.805 0.000) 3.809 3.742 ( 4.365 5.541 -0.000) 7.054 3.859 ( 3.079 -0.959 0.000) 3.225 4.002 ( 2.368 4.131 0.000) 4.761 4.209 ( -1.232 -10.682 0.000) 10.753 4.346 ( 8.065 8.702 0.000) 11.865 4.469 ( 4.147 -1.753 0.000) 4.503 4.706 ( 3.756 -0.183 0.000) 3.760 4.722 ( 3.997 -1.570 0.000) 4.294 4.842 ( 5.971 2.396 0.000) 6.434 4.923 ( 5.882 -3.803 0.000) 7.004 4.972 ( 3.860 2.855 0.000) 4.801 5.014 ( 4.172 -0.720 0.000) 4.234 6.825 ( 1.277 0.136 -0.000) 1.284 6.826 ( 1.300 0.078 0.000) 1.303 7.094 ( 0.583 0.072 0.000) 0.587 7.094 ( 0.563 0.057 0.000) 0.566 7.163 ( 2.643 -0.030 0.000) 2.643 7.164 ( 2.668 -0.116 0.000) 2.671 7.598 ( -1.903 -0.243 0.000) 1.918 7.599 ( -2.028 -0.300 -0.000) 2.050 7.889 ( 6.095 0.197 0.000) 6.098 7.891 ( 5.962 0.082 0.000) 5.963 8.159 ( -3.791 0.113 -0.000) 3.792 8.161 ( -3.776 -0.026 0.000) 3.776 8.355 ( 2.125 -0.011 -0.000) 2.125 8.355 ( 2.103 -0.033 0.000) 2.103 8.460 ( -5.133 0.037 -0.000) 5.133 8.462 ( -5.140 -0.121 0.000) 5.141 8.650 ( 1.436 -0.002 0.000) 1.436 8.651 ( 1.414 -0.025 0.000) 1.414 8.763 ( -0.315 0.034 0.000) 0.317 8.763 ( -0.317 0.019 -0.000) 0.318 ======================= Grid point 146 (56/56) ======================= q-point: ( 0.43 0.33 -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 0.00e+00 0.00e+00 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 1.25e-05 1.25e-05 1.25e-05 1.25e-05 Number of triplets: 74 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.729 ( -7.628 0.384 0.000) 7.638 1.736 ( -8.499 -0.052 0.000) 8.499 1.906 ( -2.550 0.623 0.000) 2.625 1.912 ( -3.268 0.306 0.000) 3.283 2.097 ( -1.854 0.024 0.000) 1.854 2.105 ( -2.479 -0.416 0.000) 2.514 2.312 ( -1.162 1.254 0.000) 1.710 2.316 ( -1.649 1.295 0.000) 2.097 2.415 ( 0.792 -3.255 0.000) 3.351 2.425 ( -0.116 -3.530 0.000) 3.532 3.074 ( 2.374 3.709 0.000) 4.404 3.082 ( 1.712 3.746 0.000) 4.119 3.182 ( 2.829 -2.613 0.000) 3.851 3.199 ( 2.459 -3.446 0.000) 4.234 3.285 ( -0.346 0.197 0.000) 0.398 3.291 ( -0.781 -0.268 0.000) 0.826 3.323 ( -0.064 2.770 0.000) 2.771 3.376 ( -0.385 -1.462 0.000) 1.512 3.385 ( -2.983 2.987 0.000) 4.221 3.400 ( -0.949 0.221 -0.000) 0.974 3.465 ( 1.235 -2.291 0.000) 2.603 3.500 ( -1.745 -3.421 0.000) 3.840 3.824 ( 3.252 7.421 0.000) 8.103 3.873 ( -1.233 7.674 0.000) 7.773 4.082 ( 4.434 -7.739 0.000) 8.919 4.164 ( -3.098 -10.571 0.000) 11.016 4.482 ( 4.453 6.302 0.000) 7.716 4.523 ( 0.586 2.921 0.000) 2.979 4.770 ( 1.895 -0.780 0.000) 2.049 4.778 ( 1.143 -1.420 0.000) 1.823 4.951 ( 3.808 0.832 0.000) 3.898 4.989 ( 0.386 -1.632 0.000) 1.677 5.047 ( 2.707 0.912 0.000) 2.856 5.068 ( 0.795 -0.549 0.000) 0.966 6.851 ( 0.811 0.192 -0.000) 0.833 6.851 ( 0.757 0.151 0.000) 0.772 7.100 ( 0.102 0.069 -0.085) 0.150 7.100 ( 0.102 0.069 0.085) 0.150 7.212 ( 1.550 -0.143 0.000) 1.557 7.213 ( 1.473 -0.203 0.000) 1.487 7.560 ( -1.204 -0.102 0.000) 1.208 7.561 ( -1.213 -0.123 -0.000) 1.220 8.001 ( 3.151 0.029 0.000) 3.151 8.002 ( 3.119 0.022 -0.000) 3.119 8.113 ( -0.014 -0.006 0.000) 0.015 8.115 ( -0.120 -0.102 0.000) 0.158 8.344 ( -3.836 0.046 -0.000) 3.836 8.346 ( -3.923 -0.056 0.000) 3.924 8.397 ( 0.653 0.019 -0.061) 0.656 8.397 ( 0.654 0.019 0.061) 0.657 8.681 ( 1.109 -0.007 -0.258) 1.139 8.681 ( 1.109 -0.007 0.258) 1.139 8.749 ( -0.736 0.025 0.000) 0.737 8.749 ( -0.747 0.016 -0.000) 0.747 =================== 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 3/13608 10.0 662.529 605.812 1029.947 0.000 0.000 -0.000 3/13608 20.0 91.411 106.804 217.902 0.000 0.000 0.000 3/13608 30.0 37.344 39.207 89.691 0.000 0.000 0.000 3/13608 40.0 21.691 21.579 51.688 0.000 0.000 0.000 3/13608 50.0 14.837 14.411 35.148 0.000 0.000 0.000 3/13608 60.0 11.127 10.675 26.247 0.000 0.000 0.000 3/13608 70.0 8.847 8.424 20.805 0.000 0.000 0.000 3/13608 80.0 7.324 6.938 17.188 0.000 0.000 0.000 3/13608 90.0 6.244 5.892 14.633 0.000 0.000 0.000 3/13608 100.0 5.442 5.120 12.742 0.000 0.000 0.000 3/13608 110.0 4.825 4.529 11.292 0.000 0.000 0.000 3/13608 120.0 4.336 4.062 10.145 0.000 0.000 0.000 3/13608 130.0 3.939 3.685 9.216 0.000 0.000 0.000 3/13608 140.0 3.610 3.374 8.448 0.000 0.000 0.000 3/13608 150.0 3.334 3.112 7.802 0.000 0.000 0.000 3/13608 160.0 3.098 2.890 7.252 0.000 0.000 0.000 3/13608 170.0 2.895 2.698 6.776 0.000 0.000 0.000 3/13608 180.0 2.717 2.531 6.361 0.000 0.000 0.000 3/13608 190.0 2.560 2.383 5.995 0.000 0.000 0.000 3/13608 200.0 2.421 2.253 5.670 0.000 0.000 0.000 3/13608 210.0 2.297 2.136 5.380 0.000 0.000 0.000 3/13608 220.0 2.185 2.032 5.119 0.000 0.000 0.000 3/13608 230.0 2.084 1.937 4.882 0.000 0.000 0.000 3/13608 240.0 1.992 1.851 4.667 0.000 0.000 0.000 3/13608 250.0 1.907 1.772 4.471 0.000 0.000 0.000 3/13608 260.0 1.830 1.700 4.290 0.000 0.000 0.000 3/13608 270.0 1.759 1.634 4.124 0.000 0.000 0.000 3/13608 280.0 1.694 1.573 3.971 0.000 0.000 0.000 3/13608 290.0 1.633 1.516 3.829 0.000 0.000 0.000 3/13608 300.0 1.576 1.463 3.697 0.000 0.000 0.000 3/13608 310.0 1.524 1.414 3.573 0.000 0.000 0.000 3/13608 320.0 1.474 1.368 3.458 0.000 0.000 0.000 3/13608 330.0 1.428 1.326 3.350 0.000 0.000 0.000 3/13608 340.0 1.385 1.285 3.249 0.000 0.000 0.000 3/13608 350.0 1.344 1.247 3.154 0.000 0.000 0.000 3/13608 360.0 1.306 1.212 3.064 0.000 0.000 0.000 3/13608 370.0 1.270 1.178 2.979 0.000 0.000 0.000 3/13608 380.0 1.236 1.146 2.899 0.000 0.000 0.000 3/13608 390.0 1.203 1.116 2.823 0.000 0.000 0.000 3/13608 400.0 1.173 1.088 2.751 0.000 0.000 0.000 3/13608 410.0 1.143 1.060 2.683 0.000 0.000 0.000 3/13608 420.0 1.116 1.035 2.618 0.000 0.000 0.000 3/13608 430.0 1.089 1.010 2.556 0.000 0.000 0.000 3/13608 440.0 1.064 0.987 2.497 0.000 0.000 0.000 3/13608 450.0 1.040 0.964 2.441 0.000 0.000 0.000 3/13608 460.0 1.017 0.943 2.387 0.000 0.000 0.000 3/13608 470.0 0.995 0.923 2.335 0.000 0.000 0.000 3/13608 480.0 0.974 0.903 2.286 0.000 0.000 0.000 3/13608 490.0 0.954 0.884 2.239 0.000 0.000 0.000 3/13608 500.0 0.934 0.866 2.193 0.000 0.000 0.000 3/13608 510.0 0.916 0.849 2.150 0.000 0.000 0.000 3/13608 520.0 0.898 0.833 2.108 0.000 0.000 0.000 3/13608 530.0 0.881 0.817 2.068 0.000 0.000 0.000 3/13608 540.0 0.864 0.801 2.029 0.000 0.000 0.000 3/13608 550.0 0.849 0.787 1.992 0.000 0.000 0.000 3/13608 560.0 0.833 0.772 1.956 0.000 0.000 0.000 3/13608 570.0 0.818 0.759 1.921 0.000 0.000 0.000 3/13608 580.0 0.804 0.746 1.888 0.000 0.000 0.000 3/13608 590.0 0.790 0.733 1.856 0.000 0.000 0.000 3/13608 600.0 0.777 0.720 1.825 0.000 0.000 0.000 3/13608 610.0 0.764 0.709 1.794 0.000 0.000 0.000 3/13608 620.0 0.752 0.697 1.765 0.000 0.000 0.000 3/13608 630.0 0.740 0.686 1.737 0.000 0.000 0.000 3/13608 640.0 0.728 0.675 1.710 0.000 0.000 0.000 3/13608 650.0 0.717 0.665 1.683 0.000 0.000 0.000 3/13608 660.0 0.706 0.654 1.658 0.000 0.000 0.000 3/13608 670.0 0.695 0.645 1.633 0.000 0.000 0.000 3/13608 680.0 0.685 0.635 1.608 0.000 0.000 0.000 3/13608 690.0 0.675 0.626 1.585 0.000 0.000 0.000 3/13608 700.0 0.665 0.617 1.562 0.000 0.000 0.000 3/13608 710.0 0.656 0.608 1.540 0.000 0.000 0.000 3/13608 720.0 0.647 0.599 1.519 0.000 0.000 0.000 3/13608 730.0 0.638 0.591 1.498 0.000 0.000 0.000 3/13608 740.0 0.629 0.583 1.477 0.000 0.000 0.000 3/13608 750.0 0.621 0.575 1.458 0.000 0.000 0.000 3/13608 760.0 0.613 0.568 1.438 0.000 0.000 0.000 3/13608 770.0 0.605 0.560 1.420 0.000 0.000 0.000 3/13608 780.0 0.597 0.553 1.401 0.000 0.000 0.000 3/13608 790.0 0.589 0.546 1.383 0.000 0.000 0.000 3/13608 800.0 0.582 0.539 1.366 0.000 0.000 0.000 3/13608 810.0 0.575 0.532 1.349 0.000 0.000 0.000 3/13608 820.0 0.567 0.526 1.333 0.000 0.000 0.000 3/13608 830.0 0.561 0.520 1.316 0.000 0.000 0.000 3/13608 840.0 0.554 0.513 1.301 0.000 0.000 0.000 3/13608 850.0 0.547 0.507 1.285 0.000 0.000 0.000 3/13608 860.0 0.541 0.501 1.270 0.000 0.000 0.000 3/13608 870.0 0.535 0.496 1.256 0.000 0.000 0.000 3/13608 880.0 0.529 0.490 1.241 0.000 0.000 0.000 3/13608 890.0 0.523 0.484 1.227 0.000 0.000 0.000 3/13608 900.0 0.517 0.479 1.214 0.000 0.000 0.000 3/13608 910.0 0.511 0.474 1.200 0.000 0.000 0.000 3/13608 920.0 0.506 0.469 1.187 0.000 0.000 0.000 3/13608 930.0 0.500 0.463 1.174 0.000 0.000 0.000 3/13608 940.0 0.495 0.459 1.162 0.000 0.000 0.000 3/13608 950.0 0.490 0.454 1.150 0.000 0.000 0.000 3/13608 960.0 0.484 0.449 1.138 0.000 0.000 0.000 3/13608 970.0 0.479 0.444 1.126 0.000 0.000 0.000 3/13608 980.0 0.475 0.440 1.114 0.000 0.000 0.000 3/13608 990.0 0.470 0.435 1.103 0.000 0.000 0.000 3/13608 1000.0 0.465 0.431 1.092 0.000 0.000 0.000 3/13608 Thermal conductivity related properties were written into "kappa-m7312.hdf5". Summary of calculation was written in "phono3py.yaml". -------------------------[time 2026-01-08 07:06:36]------------------------- _ ___ _ __ __| | / _ \ '_ \ / _` | | __/ | | | (_| | \___|_| |_|\__,_|