----------------------------- ------- calculate fc2 ------- ----------------------------- _ _ __ | |__ ___ _ __ ___ _ __ _ _ | '_ \| '_ \ / _ \| '_ \ / _ \ | '_ \| | | | | |_) | | | | (_) | | | | (_) || |_) | |_| | | .__/|_| |_|\___/|_| |_|\___(_) .__/ \__, | |_| |_| |___/ 2.47.1 -------------------------[time 2026-01-08 19:00:49]------------------------- 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 2] Primitive matrix: [1. 0. 0.] [0. 1. 0.] [0. 0. 1.] Spacegroup: Pnma (62) Number of symmetry operations in supercell: 32 ------------------------------ primitive cell ------------------------------ Lattice vectors: a 7.309141629999999 0.000000000000000 0.000000000000000 b 0.000000000000000 11.598415770000001 0.000000000000000 c 0.000000000000000 0.000000000000000 11.245950160000000 Atomic positions (fractional): *1 Nd 0.14710017506062 0.94941725387562 0.88991194008964 144.242 *2 Nd 0.40810316078656 0.25000000000000 0.66099524425641 144.242 3 Nd 0.35289982493938 0.05058274612439 0.38991194008963 144.242 *4 Nd 0.72827611339778 0.75000000000000 0.96993600983560 144.242 5 Nd 0.85289982493938 0.44941725387561 0.11008805991036 144.242 6 Nd 0.77172388660222 0.25000000000000 0.46993600983560 144.242 7 Nd 0.27172388660222 0.25000000000000 0.03006399016440 144.242 8 Nd 0.14710017506062 0.55058274612438 0.88991194008964 144.242 9 Nd 0.35289982493938 0.44941725387561 0.38991194008963 144.242 10 Nd 0.09189683921344 0.75000000000000 0.16099524425641 144.242 11 Nd 0.90810316078656 0.25000000000000 0.83900475574359 144.242 12 Nd 0.22827611339778 0.75000000000000 0.53006399016440 144.242 13 Nd 0.64710017506062 0.55058274612438 0.61008805991036 144.242 14 Nd 0.59189683921344 0.75000000000000 0.33900475574359 144.242 15 Nd 0.85289982493938 0.05058274612439 0.11008805991036 144.242 16 Nd 0.64710017506062 0.94941725387562 0.61008805991036 144.242 *17 Te 0.06620589941032 0.07801492445857 0.63411138846696 127.600 *18 Te 0.07993999728188 0.25000000000000 0.27299688124825 127.600 19 Te 0.56620589941032 0.07801492445857 0.86588861153304 127.600 20 Te 0.57993999728188 0.25000000000000 0.22700311875175 127.600 21 Te 0.93379410058968 0.92198507554142 0.36588861153304 127.600 22 Te 0.43379410058968 0.92198507554142 0.13411138846696 127.600 23 Te 0.92006000271812 0.75000000000000 0.72700311875175 127.600 24 Te 0.93379410058968 0.57801492445858 0.36588861153304 127.600 25 Te 0.06620589941032 0.42198507554143 0.63411138846696 127.600 26 Te 0.43379410058968 0.57801492445858 0.13411138846696 127.600 27 Te 0.56620589941032 0.42198507554143 0.86588861153304 127.600 28 Te 0.42006000271812 0.75000000000000 0.77299688124825 127.600 *29 N 0.44759552973871 0.62184853945197 0.46635837042015 14.007 30 N 0.55240447026129 0.12184853945197 0.53364162957985 14.007 31 N 0.94759552973871 0.62184853945197 0.03364162957985 14.007 32 N 0.05240447026129 0.37815146054803 0.96635837042015 14.007 33 N 0.94759552973871 0.87815146054803 0.03364162957985 14.007 34 N 0.05240447026129 0.12184853945197 0.96635837042015 14.007 35 N 0.55240447026129 0.37815146054803 0.53364162957985 14.007 36 N 0.44759552973871 0.87815146054803 0.46635837042015 14.007 -------------------------------- unit cell --------------------------------- Lattice vectors: a 7.309141629999999 0.000000000000000 0.000000000000000 b 0.000000000000000 11.598415770000001 0.000000000000000 c 0.000000000000000 0.000000000000000 11.245950160000000 Atomic positions (fractional): *1 Nd 0.14710017506062 0.94941725387562 0.88991194008964 144.242 > 1 *2 Nd 0.40810316078656 0.25000000000000 0.66099524425641 144.242 > 2 3 Nd 0.35289982493938 0.05058274612439 0.38991194008963 144.242 > 3 *4 Nd 0.72827611339778 0.75000000000000 0.96993600983560 144.242 > 4 5 Nd 0.85289982493938 0.44941725387561 0.11008805991036 144.242 > 5 6 Nd 0.77172388660222 0.25000000000000 0.46993600983560 144.242 > 6 7 Nd 0.27172388660222 0.25000000000000 0.03006399016440 144.242 > 7 8 Nd 0.14710017506062 0.55058274612438 0.88991194008964 144.242 > 8 9 Nd 0.35289982493938 0.44941725387561 0.38991194008963 144.242 > 9 10 Nd 0.09189683921344 0.75000000000000 0.16099524425641 144.242 > 10 11 Nd 0.90810316078656 0.25000000000000 0.83900475574359 144.242 > 11 12 Nd 0.22827611339778 0.75000000000000 0.53006399016440 144.242 > 12 13 Nd 0.64710017506062 0.55058274612438 0.61008805991036 144.242 > 13 14 Nd 0.59189683921344 0.75000000000000 0.33900475574359 144.242 > 14 15 Nd 0.85289982493938 0.05058274612439 0.11008805991036 144.242 > 15 16 Nd 0.64710017506062 0.94941725387562 0.61008805991036 144.242 > 16 *17 Te 0.06620589941032 0.07801492445857 0.63411138846696 127.600 > 17 *18 Te 0.07993999728188 0.25000000000000 0.27299688124825 127.600 > 18 19 Te 0.56620589941032 0.07801492445857 0.86588861153304 127.600 > 19 20 Te 0.57993999728188 0.25000000000000 0.22700311875175 127.600 > 20 21 Te 0.93379410058968 0.92198507554142 0.36588861153304 127.600 > 21 22 Te 0.43379410058968 0.92198507554142 0.13411138846696 127.600 > 22 23 Te 0.92006000271812 0.75000000000000 0.72700311875175 127.600 > 23 24 Te 0.93379410058968 0.57801492445858 0.36588861153304 127.600 > 24 25 Te 0.06620589941032 0.42198507554143 0.63411138846696 127.600 > 25 26 Te 0.43379410058968 0.57801492445858 0.13411138846696 127.600 > 26 27 Te 0.56620589941032 0.42198507554143 0.86588861153304 127.600 > 27 28 Te 0.42006000271812 0.75000000000000 0.77299688124825 127.600 > 28 *29 N 0.44759552973871 0.62184853945197 0.46635837042015 14.007 > 29 30 N 0.55240447026129 0.12184853945197 0.53364162957985 14.007 > 30 31 N 0.94759552973871 0.62184853945197 0.03364162957985 14.007 > 31 32 N 0.05240447026129 0.37815146054803 0.96635837042015 14.007 > 32 33 N 0.94759552973871 0.87815146054803 0.03364162957985 14.007 > 33 34 N 0.05240447026129 0.12184853945197 0.96635837042015 14.007 > 34 35 N 0.55240447026129 0.37815146054803 0.53364162957985 14.007 > 35 36 N 0.44759552973871 0.87815146054803 0.46635837042015 14.007 > 36 -------------------------------- super cell -------------------------------- Lattice vectors: a 14.618283259999998 0.000000000000000 0.000000000000000 b 0.000000000000000 11.598415770000001 0.000000000000000 c 0.000000000000000 0.000000000000000 22.491900319999999 Atomic positions (fractional): *1 Nd 0.07355008753031 0.94941725387562 0.44495597004482 144.242 > 1 2 Nd 0.57355008753031 0.94941725387562 0.44495597004482 144.242 > 1 3 Nd 0.07355008753031 0.94941725387562 0.94495597004482 144.242 > 1 4 Nd 0.57355008753031 0.94941725387562 0.94495597004482 144.242 > 1 *5 Nd 0.20405158039328 0.25000000000000 0.33049762212820 144.242 > 2 6 Nd 0.70405158039328 0.25000000000000 0.33049762212820 144.242 > 2 7 Nd 0.20405158039328 0.25000000000000 0.83049762212820 144.242 > 2 8 Nd 0.70405158039328 0.25000000000000 0.83049762212820 144.242 > 2 9 Nd 0.17644991246969 0.05058274612439 0.19495597004482 144.242 > 3 10 Nd 0.67644991246969 0.05058274612439 0.19495597004482 144.242 > 3 11 Nd 0.17644991246969 0.05058274612439 0.69495597004482 144.242 > 3 12 Nd 0.67644991246969 0.05058274612439 0.69495597004482 144.242 > 3 *13 Nd 0.36413805669889 0.75000000000000 0.48496800491780 144.242 > 4 14 Nd 0.86413805669889 0.75000000000000 0.48496800491780 144.242 > 4 15 Nd 0.36413805669889 0.75000000000000 0.98496800491780 144.242 > 4 16 Nd 0.86413805669889 0.75000000000000 0.98496800491780 144.242 > 4 17 Nd 0.42644991246969 0.44941725387561 0.05504402995518 144.242 > 5 18 Nd 0.92644991246969 0.44941725387561 0.05504402995518 144.242 > 5 19 Nd 0.42644991246969 0.44941725387561 0.55504402995518 144.242 > 5 20 Nd 0.92644991246969 0.44941725387561 0.55504402995518 144.242 > 5 21 Nd 0.38586194330111 0.25000000000000 0.23496800491780 144.242 > 6 22 Nd 0.88586194330111 0.25000000000000 0.23496800491780 144.242 > 6 23 Nd 0.38586194330111 0.25000000000000 0.73496800491780 144.242 > 6 24 Nd 0.88586194330111 0.25000000000000 0.73496800491780 144.242 > 6 25 Nd 0.13586194330111 0.25000000000000 0.01503199508220 144.242 > 7 26 Nd 0.63586194330111 0.25000000000000 0.01503199508220 144.242 > 7 27 Nd 0.13586194330111 0.25000000000000 0.51503199508220 144.242 > 7 28 Nd 0.63586194330111 0.25000000000000 0.51503199508220 144.242 > 7 29 Nd 0.07355008753031 0.55058274612438 0.44495597004482 144.242 > 8 30 Nd 0.57355008753031 0.55058274612438 0.44495597004482 144.242 > 8 31 Nd 0.07355008753031 0.55058274612438 0.94495597004482 144.242 > 8 32 Nd 0.57355008753031 0.55058274612438 0.94495597004482 144.242 > 8 33 Nd 0.17644991246969 0.44941725387561 0.19495597004482 144.242 > 9 34 Nd 0.67644991246969 0.44941725387561 0.19495597004482 144.242 > 9 35 Nd 0.17644991246969 0.44941725387561 0.69495597004482 144.242 > 9 36 Nd 0.67644991246969 0.44941725387561 0.69495597004482 144.242 > 9 37 Nd 0.04594841960672 0.75000000000000 0.08049762212820 144.242 > 10 38 Nd 0.54594841960672 0.75000000000000 0.08049762212820 144.242 > 10 39 Nd 0.04594841960672 0.75000000000000 0.58049762212820 144.242 > 10 40 Nd 0.54594841960672 0.75000000000000 0.58049762212820 144.242 > 10 41 Nd 0.45405158039328 0.25000000000000 0.41950237787180 144.242 > 11 42 Nd 0.95405158039328 0.25000000000000 0.41950237787180 144.242 > 11 43 Nd 0.45405158039328 0.25000000000000 0.91950237787180 144.242 > 11 44 Nd 0.95405158039328 0.25000000000000 0.91950237787180 144.242 > 11 45 Nd 0.11413805669889 0.75000000000000 0.26503199508220 144.242 > 12 46 Nd 0.61413805669889 0.75000000000000 0.26503199508220 144.242 > 12 47 Nd 0.11413805669889 0.75000000000000 0.76503199508220 144.242 > 12 48 Nd 0.61413805669889 0.75000000000000 0.76503199508220 144.242 > 12 49 Nd 0.32355008753031 0.55058274612438 0.30504402995518 144.242 > 13 50 Nd 0.82355008753031 0.55058274612438 0.30504402995518 144.242 > 13 51 Nd 0.32355008753031 0.55058274612438 0.80504402995518 144.242 > 13 52 Nd 0.82355008753031 0.55058274612438 0.80504402995518 144.242 > 13 53 Nd 0.29594841960672 0.75000000000000 0.16950237787180 144.242 > 14 54 Nd 0.79594841960672 0.75000000000000 0.16950237787180 144.242 > 14 55 Nd 0.29594841960672 0.75000000000000 0.66950237787180 144.242 > 14 56 Nd 0.79594841960672 0.75000000000000 0.66950237787180 144.242 > 14 57 Nd 0.42644991246969 0.05058274612439 0.05504402995518 144.242 > 15 58 Nd 0.92644991246969 0.05058274612439 0.05504402995518 144.242 > 15 59 Nd 0.42644991246969 0.05058274612439 0.55504402995518 144.242 > 15 60 Nd 0.92644991246969 0.05058274612439 0.55504402995518 144.242 > 15 61 Nd 0.32355008753031 0.94941725387562 0.30504402995518 144.242 > 16 62 Nd 0.82355008753031 0.94941725387562 0.30504402995518 144.242 > 16 63 Nd 0.32355008753031 0.94941725387562 0.80504402995518 144.242 > 16 64 Nd 0.82355008753031 0.94941725387562 0.80504402995518 144.242 > 16 *65 Te 0.03310294970516 0.07801492445857 0.31705569423348 127.600 > 17 66 Te 0.53310294970516 0.07801492445857 0.31705569423348 127.600 > 17 67 Te 0.03310294970516 0.07801492445857 0.81705569423348 127.600 > 17 68 Te 0.53310294970516 0.07801492445857 0.81705569423348 127.600 > 17 *69 Te 0.03996999864094 0.25000000000000 0.13649844062413 127.600 > 18 70 Te 0.53996999864094 0.25000000000000 0.13649844062413 127.600 > 18 71 Te 0.03996999864094 0.25000000000000 0.63649844062413 127.600 > 18 72 Te 0.53996999864094 0.25000000000000 0.63649844062413 127.600 > 18 73 Te 0.28310294970516 0.07801492445857 0.43294430576652 127.600 > 19 74 Te 0.78310294970516 0.07801492445857 0.43294430576652 127.600 > 19 75 Te 0.28310294970516 0.07801492445857 0.93294430576652 127.600 > 19 76 Te 0.78310294970516 0.07801492445857 0.93294430576652 127.600 > 19 77 Te 0.28996999864094 0.25000000000000 0.11350155937587 127.600 > 20 78 Te 0.78996999864094 0.25000000000000 0.11350155937587 127.600 > 20 79 Te 0.28996999864094 0.25000000000000 0.61350155937587 127.600 > 20 80 Te 0.78996999864094 0.25000000000000 0.61350155937587 127.600 > 20 81 Te 0.46689705029484 0.92198507554142 0.18294430576652 127.600 > 21 82 Te 0.96689705029484 0.92198507554142 0.18294430576652 127.600 > 21 83 Te 0.46689705029484 0.92198507554142 0.68294430576652 127.600 > 21 84 Te 0.96689705029484 0.92198507554142 0.68294430576652 127.600 > 21 85 Te 0.21689705029484 0.92198507554142 0.06705569423348 127.600 > 22 86 Te 0.71689705029484 0.92198507554142 0.06705569423348 127.600 > 22 87 Te 0.21689705029484 0.92198507554142 0.56705569423348 127.600 > 22 88 Te 0.71689705029484 0.92198507554142 0.56705569423348 127.600 > 22 89 Te 0.46003000135906 0.75000000000000 0.36350155937587 127.600 > 23 90 Te 0.96003000135906 0.75000000000000 0.36350155937587 127.600 > 23 91 Te 0.46003000135906 0.75000000000000 0.86350155937587 127.600 > 23 92 Te 0.96003000135906 0.75000000000000 0.86350155937587 127.600 > 23 93 Te 0.46689705029484 0.57801492445858 0.18294430576652 127.600 > 24 94 Te 0.96689705029484 0.57801492445858 0.18294430576652 127.600 > 24 95 Te 0.46689705029484 0.57801492445858 0.68294430576652 127.600 > 24 96 Te 0.96689705029484 0.57801492445858 0.68294430576652 127.600 > 24 97 Te 0.03310294970516 0.42198507554143 0.31705569423348 127.600 > 25 98 Te 0.53310294970516 0.42198507554143 0.31705569423348 127.600 > 25 99 Te 0.03310294970516 0.42198507554143 0.81705569423348 127.600 > 25 100 Te 0.53310294970516 0.42198507554143 0.81705569423348 127.600 > 25 101 Te 0.21689705029484 0.57801492445858 0.06705569423348 127.600 > 26 102 Te 0.71689705029484 0.57801492445858 0.06705569423348 127.600 > 26 103 Te 0.21689705029484 0.57801492445858 0.56705569423348 127.600 > 26 104 Te 0.71689705029484 0.57801492445858 0.56705569423348 127.600 > 26 105 Te 0.28310294970516 0.42198507554143 0.43294430576652 127.600 > 27 106 Te 0.78310294970516 0.42198507554143 0.43294430576652 127.600 > 27 107 Te 0.28310294970516 0.42198507554143 0.93294430576652 127.600 > 27 108 Te 0.78310294970516 0.42198507554143 0.93294430576652 127.600 > 27 109 Te 0.21003000135906 0.75000000000000 0.38649844062413 127.600 > 28 110 Te 0.71003000135906 0.75000000000000 0.38649844062413 127.600 > 28 111 Te 0.21003000135906 0.75000000000000 0.88649844062413 127.600 > 28 112 Te 0.71003000135906 0.75000000000000 0.88649844062413 127.600 > 28 *113 N 0.22379776486935 0.62184853945197 0.23317918521008 14.007 > 29 114 N 0.72379776486935 0.62184853945197 0.23317918521008 14.007 > 29 115 N 0.22379776486935 0.62184853945197 0.73317918521008 14.007 > 29 116 N 0.72379776486935 0.62184853945197 0.73317918521008 14.007 > 29 117 N 0.27620223513065 0.12184853945197 0.26682081478992 14.007 > 30 118 N 0.77620223513065 0.12184853945197 0.26682081478992 14.007 > 30 119 N 0.27620223513065 0.12184853945197 0.76682081478992 14.007 > 30 120 N 0.77620223513065 0.12184853945197 0.76682081478992 14.007 > 30 121 N 0.47379776486935 0.62184853945197 0.01682081478992 14.007 > 31 122 N 0.97379776486935 0.62184853945197 0.01682081478992 14.007 > 31 123 N 0.47379776486935 0.62184853945197 0.51682081478992 14.007 > 31 124 N 0.97379776486935 0.62184853945197 0.51682081478992 14.007 > 31 125 N 0.02620223513065 0.37815146054803 0.48317918521008 14.007 > 32 126 N 0.52620223513065 0.37815146054803 0.48317918521008 14.007 > 32 127 N 0.02620223513065 0.37815146054803 0.98317918521008 14.007 > 32 128 N 0.52620223513065 0.37815146054803 0.98317918521008 14.007 > 32 129 N 0.47379776486935 0.87815146054803 0.01682081478992 14.007 > 33 130 N 0.97379776486935 0.87815146054803 0.01682081478992 14.007 > 33 131 N 0.47379776486935 0.87815146054803 0.51682081478992 14.007 > 33 132 N 0.97379776486935 0.87815146054803 0.51682081478992 14.007 > 33 133 N 0.02620223513065 0.12184853945197 0.48317918521008 14.007 > 34 134 N 0.52620223513065 0.12184853945197 0.48317918521008 14.007 > 34 135 N 0.02620223513065 0.12184853945197 0.98317918521008 14.007 > 34 136 N 0.52620223513065 0.12184853945197 0.98317918521008 14.007 > 34 137 N 0.27620223513065 0.37815146054803 0.26682081478992 14.007 > 35 138 N 0.77620223513065 0.37815146054803 0.26682081478992 14.007 > 35 139 N 0.27620223513065 0.37815146054803 0.76682081478992 14.007 > 35 140 N 0.77620223513065 0.37815146054803 0.76682081478992 14.007 > 35 141 N 0.22379776486935 0.87815146054803 0.23317918521008 14.007 > 36 142 N 0.72379776486935 0.87815146054803 0.23317918521008 14.007 > 36 143 N 0.22379776486935 0.87815146054803 0.73317918521008 14.007 > 36 144 N 0.72379776486935 0.87815146054803 0.73317918521008 14.007 > 36 ---------------------------------------------------------------------------- NAC parameters were read from "phonopy_mlp_eval_fc2_dataset.yaml.xz". --------------------------- Dielectric constant ---------------------------- 9.6151338 0.0000000 0.0000000 0.0000000 11.8895719 0.0000000 0.0000000 0.0000000 9.9793394 -------------------------- Born effective charges -------------------------- 1 Nd 3.3710257 0.0114285 -0.4784157 0.1416285 4.7137360 0.0838962 -0.6627173 0.2435408 4.4274689 2 Nd 3.0852342 0.0000000 -0.7000823 -0.0000000 5.4097398 0.0000000 -0.4662746 0.0000000 3.2153743 3 Nd 3.3710257 0.0114285 0.4784157 0.1416285 4.7137360 -0.0838962 0.6627173 -0.2435408 4.4274689 4 Nd 4.7874425 0.0000000 0.0300175 -0.0000000 3.8442775 0.0000000 0.4326661 0.0000000 3.4180799 5 Nd 3.3710257 -0.0114285 -0.4784157 -0.1416285 4.7137360 -0.0838962 -0.6627173 -0.2435408 4.4274689 6 Nd 4.7874425 0.0000000 -0.0300175 -0.0000000 3.8442775 0.0000000 -0.4326661 0.0000000 3.4180799 7 Nd 4.7874425 0.0000000 0.0300175 -0.0000000 3.8442775 0.0000000 0.4326661 0.0000000 3.4180799 8 Nd 3.3710257 -0.0114285 -0.4784157 -0.1416285 4.7137360 -0.0838962 -0.6627173 -0.2435408 4.4274689 9 Nd 3.3710257 -0.0114285 0.4784157 -0.1416285 4.7137360 0.0838962 0.6627173 0.2435408 4.4274689 10 Nd 3.0852342 0.0000000 0.7000823 -0.0000000 5.4097398 0.0000000 0.4662746 0.0000000 3.2153743 11 Nd 3.0852342 0.0000000 0.7000823 -0.0000000 5.4097398 0.0000000 0.4662746 0.0000000 3.2153743 12 Nd 4.7874425 0.0000000 -0.0300175 -0.0000000 3.8442775 0.0000000 -0.4326661 0.0000000 3.4180799 13 Nd 3.3710257 -0.0114285 0.4784157 -0.1416285 4.7137360 0.0838962 0.6627173 0.2435408 4.4274689 14 Nd 3.0852342 0.0000000 -0.7000823 -0.0000000 5.4097398 0.0000000 -0.4662746 0.0000000 3.2153743 15 Nd 3.3710257 0.0114285 -0.4784157 0.1416285 4.7137360 0.0838962 -0.6627173 0.2435408 4.4274689 16 Nd 3.3710257 0.0114285 0.4784157 0.1416285 4.7137360 -0.0838962 0.6627173 -0.2435408 4.4274689 17 Te -2.2516179 -0.0100095 0.1094079 -0.2358827 -2.9008062 -0.1934794 0.0362340 0.1190319 -2.4798236 18 Te -2.7107929 0.0000000 0.6196063 -0.0000000 -2.7784288 0.0000000 -0.1137555 0.0000000 -2.7420385 19 Te -2.2516179 -0.0100095 -0.1094079 -0.2358827 -2.9008062 0.1934794 -0.0362340 -0.1190319 -2.4798236 20 Te -2.7107929 0.0000000 -0.6196063 -0.0000000 -2.7784288 0.0000000 0.1137555 0.0000000 -2.7420385 21 Te -2.2516179 -0.0100095 0.1094079 -0.2358827 -2.9008062 -0.1934794 0.0362340 0.1190319 -2.4798236 22 Te -2.2516179 -0.0100095 -0.1094079 -0.2358827 -2.9008062 0.1934794 -0.0362340 -0.1190319 -2.4798236 23 Te -2.7107929 0.0000000 0.6196063 -0.0000000 -2.7784288 0.0000000 -0.1137555 0.0000000 -2.7420385 24 Te -2.2516179 0.0100095 0.1094079 0.2358827 -2.9008062 0.1934794 0.0362340 -0.1190319 -2.4798236 25 Te -2.2516179 0.0100095 0.1094079 0.2358827 -2.9008062 0.1934794 0.0362340 -0.1190319 -2.4798236 26 Te -2.2516179 0.0100095 -0.1094079 0.2358827 -2.9008062 -0.1934794 -0.0362340 0.1190319 -2.4798236 27 Te -2.2516179 0.0100095 -0.1094079 0.2358827 -2.9008062 -0.1934794 -0.0362340 0.1190319 -2.4798236 28 Te -2.7107929 0.0000000 -0.6196063 -0.0000000 -2.7784288 0.0000000 0.1137555 0.0000000 -2.7420385 29 N -3.7003497 0.2103190 0.0760051 -0.1567473 -5.0507241 0.3263969 -0.0427102 -0.1339315 -3.8933532 30 N -3.7003497 -0.2103190 0.0760051 0.1567473 -5.0507241 -0.3263969 -0.0427102 0.1339315 -3.8933532 31 N -3.7003497 0.2103190 -0.0760051 -0.1567473 -5.0507241 -0.3263969 0.0427102 0.1339315 -3.8933532 32 N -3.7003497 0.2103190 -0.0760051 -0.1567473 -5.0507241 -0.3263969 0.0427102 0.1339315 -3.8933532 33 N -3.7003497 -0.2103190 -0.0760051 0.1567473 -5.0507241 0.3263969 0.0427102 -0.1339315 -3.8933532 34 N -3.7003497 -0.2103190 -0.0760051 0.1567473 -5.0507241 0.3263969 0.0427102 -0.1339315 -3.8933532 35 N -3.7003497 0.2103190 0.0760051 -0.1567473 -5.0507241 0.3263969 -0.0427102 -0.1339315 -3.8933532 36 N -3.7003497 -0.2103190 0.0760051 0.1567473 -5.0507241 -0.3263969 -0.0427102 0.1339315 -3.8933532 ---------------------------------------------------------------------------- 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: 23760/23760 Construct permutation basis matrix. Finding block diagonal structure in projector. Using scipy connected_components. Rank of projector: 3060 Number of blocks in projector: 3060 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: 720 Use submatrix version of eigh solver. (1) Block: 500 / 720 (2) Block: 250 / 500 (2) 238 eigenvectors found. (2) Block: 500 / 500 (2) 238 eigenvectors found. (2) Complementary block size: 24 (2) Compute compressed projector. (2) Use standard solver. (2) 12 eigenvectors found. (1) 488 eigenvectors found. (1) Block: 720 / 720 (1) 210 eigenvectors found. (1) Complementary block size: 22 (1) Compute compressed projector. (1) Use standard solver. (1) 10 eigenvectors found. --- Eigsh_solver_block: 2 / 6 --- Block_size: 576 Use submatrix version of eigh solver. (1) Block: 576 / 576 (2) Block: 250 / 576 (2) 244 eigenvectors found. (2) Block: 500 / 576 (2) 244 eigenvectors found. (2) Block: 576 / 576 (2) 72 eigenvectors found. (2) Complementary block size: 16 (2) Compute compressed projector. (2) Use standard solver. (2) 10 eigenvectors found. (1) 570 eigenvectors found. (1) Complementary block size: 6 (1) Compute compressed projector. (1) Use standard solver. (1) 0 eigenvectors found. --- Eigsh_solver_block: 3 / 6 --- Block_size: 576 Use submatrix version of eigh solver. (1) Block: 576 / 576 (2) Block: 250 / 576 (2) 244 eigenvectors found. (2) Block: 500 / 576 (2) 244 eigenvectors found. (2) Block: 576 / 576 (2) 74 eigenvectors found. (2) Complementary block size: 14 (2) Compute compressed projector. (2) Use standard solver. (2) 8 eigenvectors found. (1) 570 eigenvectors found. (1) Complementary block size: 6 (1) Compute compressed projector. (1) Use standard solver. (1) 0 eigenvectors found. --- Eigsh_solver_block: 4 / 6 --- Block_size: 396 Use standard eigh solver. --- Eigsh_solver_block: 5 / 6 --- Block_size: 396 Use standard eigh solver. --- Eigsh_solver_block: 6 / 6 --- Block_size: 396 Use standard eigh solver. Tree of FC basis block matrices: - (3060, 3018), data: False |-- (396, 390), data: True |-- (396, 390), data: True |-- (396, 390), data: True |-- (576, 570), data: False |-- (576, 570), data: False |-- (576, 8), data: (576, 14) @ (14, 8) |-- (76, 74), data: True |-- (250, 244), data: True |-- (250, 244), data: True |-- (576, 570), data: False |-- (576, 570), data: False |-- (576, 10), data: (576, 16) @ (16, 10) |-- (76, 72), data: True |-- (250, 244), data: True |-- (250, 244), data: True |-- (720, 708), data: False |-- (720, 10), data: (720, 22) @ (22, 10) |-- (220, 210), data: True |-- (500, 488), data: False |-- (500, 12), data: (500, 24) @ (24, 12) |-- (250, 238), data: True |-- (250, 238), data: True ----- Solver_atoms: 1 -- 144 / 144 Time (Solver_compr_matrix_reshape): 0.004 Solver_block: 100 / 560 - Time: 1.084 Solver_block: 200 / 560 - Time: 1.040 Solver_block: 300 / 560 - Time: 1.035 Solver_block: 400 / 560 - Time: 1.020 Solver_block: 500 / 560 - Time: 1.053 Solver_block: 560 / 560 - Time: 0.690 Solver: Calculate X.T @ X and X.T @ y (disp @ compr @ eigvecs).T @ (disp @ compr @ eigvecs): 6.049 --------------------------------- Symfc end -------------------------------- Max drift of force constants: 0.00000000 (yy) 0.00000000 (yy) Permutation basis: 432/432 Permutation basis: 23760/23760 Construct permutation basis matrix. Finding block diagonal structure in projector. Using scipy connected_components. Rank of projector: 3060 Number of blocks in projector: 3060 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: 720 Use submatrix version of eigh solver. (1) Block: 500 / 720 (2) Block: 250 / 500 (2) 238 eigenvectors found. (2) Block: 500 / 500 (2) 238 eigenvectors found. (2) Complementary block size: 24 (2) Compute compressed projector. (2) Use standard solver. (2) 12 eigenvectors found. (1) 488 eigenvectors found. (1) Block: 720 / 720 (1) 210 eigenvectors found. (1) Complementary block size: 22 (1) Compute compressed projector. (1) Use standard solver. (1) 10 eigenvectors found. --- Eigsh_solver_block: 2 / 6 --- Block_size: 576 Use submatrix version of eigh solver. (1) Block: 576 / 576 (2) Block: 250 / 576 (2) 244 eigenvectors found. (2) Block: 500 / 576 (2) 244 eigenvectors found. (2) Block: 576 / 576 (2) 72 eigenvectors found. (2) Complementary block size: 16 (2) Compute compressed projector. (2) Use standard solver. (2) 10 eigenvectors found. (1) 570 eigenvectors found. (1) Complementary block size: 6 (1) Compute compressed projector. (1) Use standard solver. (1) 0 eigenvectors found. --- Eigsh_solver_block: 3 / 6 --- Block_size: 576 Use submatrix version of eigh solver. (1) Block: 576 / 576 (2) Block: 250 / 576 (2) 244 eigenvectors found. (2) Block: 500 / 576 (2) 244 eigenvectors found. (2) Block: 576 / 576 (2) 74 eigenvectors found. (2) Complementary block size: 14 (2) Compute compressed projector. (2) Use standard solver. (2) 8 eigenvectors found. (1) 570 eigenvectors found. (1) Complementary block size: 6 (1) Compute compressed projector. (1) Use standard solver. (1) 0 eigenvectors found. --- Eigsh_solver_block: 4 / 6 --- Block_size: 396 Use standard eigh solver. --- Eigsh_solver_block: 5 / 6 --- Block_size: 396 Use standard eigh solver. --- Eigsh_solver_block: 6 / 6 --- Block_size: 396 Use standard eigh solver. Tree of FC basis block matrices: - (3060, 3018), data: False |-- (396, 390), data: True |-- (396, 390), data: True |-- (396, 390), data: True |-- (576, 570), data: False |-- (576, 570), data: False |-- (576, 8), data: (576, 14) @ (14, 8) |-- (76, 74), data: True |-- (250, 244), data: True |-- (250, 244), data: True |-- (576, 570), data: False |-- (576, 570), data: False |-- (576, 10), data: (576, 16) @ (16, 10) |-- (76, 72), data: True |-- (250, 244), data: True |-- (250, 244), data: True |-- (720, 708), data: False |-- (720, 10), data: (720, 22) @ (22, 10) |-- (220, 210), data: True |-- (500, 488), data: False |-- (500, 12), data: (500, 24) @ (24, 12) |-- (250, 238), data: True |-- (250, 238), data: True Max drift after symmetrization by symfc projector: 0.00000000 (yy) 0.00000000 (yy) Force constants are written into "force_constants.hdf5". ---------------------------------------------------------------------------- One of the following run modes may be specified for phonon calculations. - Mesh sampling (MESH, --mesh) - Q-points (QPOINTS, --qpoints) - Band structure (BAND, --band) - Animation (ANIME, --anime) - Modulation (MODULATION, --modulation) - Characters of Irreps (IRREPS, --irreps) - Create displacements (CREATE_DISPLACEMENTS, -d) ---------------------------------------------------------------------------- Summary of calculation was written in "phonopy.yaml". -------------------------[time 2026-01-08 19:01:26]------------------------- _ ___ _ __ __| | / _ \ '_ \ / _` | | __/ | | | (_| | \___|_| |_|\__,_| ---------------------------- ------ calculate fc3 ------- ---------------------------- _ _____ _ __ | |__ ___ _ __ ___|___ / _ __ _ _ | '_ \| '_ \ / _ \| '_ \ / _ \ |_ \| '_ \| | | | | |_) | | | | (_) | | | | (_) |__) | |_) | |_| | | .__/|_| |_|\___/|_| |_|\___/____/| .__/ \__, | |_| |_| |___/ 3.23.0 -------------------------[time 2026-01-08 19:01:26]------------------------- 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 2] Primitive matrix: [1. 0. 0.] [0. 1. 0.] [0. 0. 1.] Spacegroup: Pnma (62) ------------------------------ primitive cell ------------------------------ Lattice vectors: a 7.309141629999999 0.000000000000000 0.000000000000000 b 0.000000000000000 11.598415770000001 0.000000000000000 c 0.000000000000000 0.000000000000000 11.245950160000000 Atomic positions (fractional): 1 Nd 0.14710017506062 0.94941725387562 0.88991194008964 144.242 2 Nd 0.40810316078656 0.25000000000000 0.66099524425641 144.242 3 Nd 0.35289982493938 0.05058274612439 0.38991194008963 144.242 4 Nd 0.72827611339778 0.75000000000000 0.96993600983560 144.242 5 Nd 0.85289982493938 0.44941725387561 0.11008805991036 144.242 6 Nd 0.77172388660222 0.25000000000000 0.46993600983560 144.242 7 Nd 0.27172388660222 0.25000000000000 0.03006399016440 144.242 8 Nd 0.14710017506062 0.55058274612438 0.88991194008964 144.242 9 Nd 0.35289982493938 0.44941725387561 0.38991194008963 144.242 10 Nd 0.09189683921344 0.75000000000000 0.16099524425641 144.242 11 Nd 0.90810316078656 0.25000000000000 0.83900475574359 144.242 12 Nd 0.22827611339778 0.75000000000000 0.53006399016440 144.242 13 Nd 0.64710017506062 0.55058274612438 0.61008805991036 144.242 14 Nd 0.59189683921344 0.75000000000000 0.33900475574359 144.242 15 Nd 0.85289982493938 0.05058274612439 0.11008805991036 144.242 16 Nd 0.64710017506062 0.94941725387562 0.61008805991036 144.242 17 Te 0.06620589941032 0.07801492445857 0.63411138846696 127.600 18 Te 0.07993999728188 0.25000000000000 0.27299688124825 127.600 19 Te 0.56620589941032 0.07801492445857 0.86588861153304 127.600 20 Te 0.57993999728188 0.25000000000000 0.22700311875175 127.600 21 Te 0.93379410058968 0.92198507554142 0.36588861153304 127.600 22 Te 0.43379410058968 0.92198507554142 0.13411138846696 127.600 23 Te 0.92006000271812 0.75000000000000 0.72700311875175 127.600 24 Te 0.93379410058968 0.57801492445858 0.36588861153304 127.600 25 Te 0.06620589941032 0.42198507554143 0.63411138846696 127.600 26 Te 0.43379410058968 0.57801492445858 0.13411138846696 127.600 27 Te 0.56620589941032 0.42198507554143 0.86588861153304 127.600 28 Te 0.42006000271812 0.75000000000000 0.77299688124825 127.600 29 N 0.44759552973871 0.62184853945197 0.46635837042015 14.007 30 N 0.55240447026129 0.12184853945197 0.53364162957985 14.007 31 N 0.94759552973871 0.62184853945197 0.03364162957985 14.007 32 N 0.05240447026129 0.37815146054803 0.96635837042015 14.007 33 N 0.94759552973871 0.87815146054803 0.03364162957985 14.007 34 N 0.05240447026129 0.12184853945197 0.96635837042015 14.007 35 N 0.55240447026129 0.37815146054803 0.53364162957985 14.007 36 N 0.44759552973871 0.87815146054803 0.46635837042015 14.007 -------------------------------- supercell --------------------------------- Lattice vectors: a 14.618283259999998 0.000000000000000 0.000000000000000 b 0.000000000000000 11.598415770000001 0.000000000000000 c 0.000000000000000 0.000000000000000 22.491900319999999 Atomic positions (fractional): 1 Nd 0.07355008753031 0.94941725387562 0.44495597004482 144.242 > 1 2 Nd 0.57355008753031 0.94941725387562 0.44495597004482 144.242 > 1 3 Nd 0.07355008753031 0.94941725387562 0.94495597004482 144.242 > 1 4 Nd 0.57355008753031 0.94941725387562 0.94495597004482 144.242 > 1 5 Nd 0.20405158039328 0.25000000000000 0.33049762212820 144.242 > 5 6 Nd 0.70405158039328 0.25000000000000 0.33049762212820 144.242 > 5 7 Nd 0.20405158039328 0.25000000000000 0.83049762212820 144.242 > 5 8 Nd 0.70405158039328 0.25000000000000 0.83049762212820 144.242 > 5 9 Nd 0.17644991246969 0.05058274612439 0.19495597004482 144.242 > 9 10 Nd 0.67644991246969 0.05058274612439 0.19495597004482 144.242 > 9 11 Nd 0.17644991246969 0.05058274612439 0.69495597004482 144.242 > 9 12 Nd 0.67644991246969 0.05058274612439 0.69495597004482 144.242 > 9 13 Nd 0.36413805669889 0.75000000000000 0.48496800491780 144.242 > 13 14 Nd 0.86413805669889 0.75000000000000 0.48496800491780 144.242 > 13 15 Nd 0.36413805669889 0.75000000000000 0.98496800491780 144.242 > 13 16 Nd 0.86413805669889 0.75000000000000 0.98496800491780 144.242 > 13 17 Nd 0.42644991246969 0.44941725387561 0.05504402995518 144.242 > 17 18 Nd 0.92644991246969 0.44941725387561 0.05504402995518 144.242 > 17 19 Nd 0.42644991246969 0.44941725387561 0.55504402995518 144.242 > 17 20 Nd 0.92644991246969 0.44941725387561 0.55504402995518 144.242 > 17 21 Nd 0.38586194330111 0.25000000000000 0.23496800491780 144.242 > 21 22 Nd 0.88586194330111 0.25000000000000 0.23496800491780 144.242 > 21 23 Nd 0.38586194330111 0.25000000000000 0.73496800491780 144.242 > 21 24 Nd 0.88586194330111 0.25000000000000 0.73496800491780 144.242 > 21 25 Nd 0.13586194330111 0.25000000000000 0.01503199508220 144.242 > 25 26 Nd 0.63586194330111 0.25000000000000 0.01503199508220 144.242 > 25 27 Nd 0.13586194330111 0.25000000000000 0.51503199508220 144.242 > 25 28 Nd 0.63586194330111 0.25000000000000 0.51503199508220 144.242 > 25 29 Nd 0.07355008753031 0.55058274612438 0.44495597004482 144.242 > 29 30 Nd 0.57355008753031 0.55058274612438 0.44495597004482 144.242 > 29 31 Nd 0.07355008753031 0.55058274612438 0.94495597004482 144.242 > 29 32 Nd 0.57355008753031 0.55058274612438 0.94495597004482 144.242 > 29 33 Nd 0.17644991246969 0.44941725387561 0.19495597004482 144.242 > 33 34 Nd 0.67644991246969 0.44941725387561 0.19495597004482 144.242 > 33 35 Nd 0.17644991246969 0.44941725387561 0.69495597004482 144.242 > 33 36 Nd 0.67644991246969 0.44941725387561 0.69495597004482 144.242 > 33 37 Nd 0.04594841960672 0.75000000000000 0.08049762212820 144.242 > 37 38 Nd 0.54594841960672 0.75000000000000 0.08049762212820 144.242 > 37 39 Nd 0.04594841960672 0.75000000000000 0.58049762212820 144.242 > 37 40 Nd 0.54594841960672 0.75000000000000 0.58049762212820 144.242 > 37 41 Nd 0.45405158039328 0.25000000000000 0.41950237787180 144.242 > 41 42 Nd 0.95405158039328 0.25000000000000 0.41950237787180 144.242 > 41 43 Nd 0.45405158039328 0.25000000000000 0.91950237787180 144.242 > 41 44 Nd 0.95405158039328 0.25000000000000 0.91950237787180 144.242 > 41 45 Nd 0.11413805669889 0.75000000000000 0.26503199508220 144.242 > 45 46 Nd 0.61413805669889 0.75000000000000 0.26503199508220 144.242 > 45 47 Nd 0.11413805669889 0.75000000000000 0.76503199508220 144.242 > 45 48 Nd 0.61413805669889 0.75000000000000 0.76503199508220 144.242 > 45 49 Nd 0.32355008753031 0.55058274612438 0.30504402995518 144.242 > 49 50 Nd 0.82355008753031 0.55058274612438 0.30504402995518 144.242 > 49 51 Nd 0.32355008753031 0.55058274612438 0.80504402995518 144.242 > 49 52 Nd 0.82355008753031 0.55058274612438 0.80504402995518 144.242 > 49 53 Nd 0.29594841960672 0.75000000000000 0.16950237787180 144.242 > 53 54 Nd 0.79594841960672 0.75000000000000 0.16950237787180 144.242 > 53 55 Nd 0.29594841960672 0.75000000000000 0.66950237787180 144.242 > 53 56 Nd 0.79594841960672 0.75000000000000 0.66950237787180 144.242 > 53 57 Nd 0.42644991246969 0.05058274612439 0.05504402995518 144.242 > 57 58 Nd 0.92644991246969 0.05058274612439 0.05504402995518 144.242 > 57 59 Nd 0.42644991246969 0.05058274612439 0.55504402995518 144.242 > 57 60 Nd 0.92644991246969 0.05058274612439 0.55504402995518 144.242 > 57 61 Nd 0.32355008753031 0.94941725387562 0.30504402995518 144.242 > 61 62 Nd 0.82355008753031 0.94941725387562 0.30504402995518 144.242 > 61 63 Nd 0.32355008753031 0.94941725387562 0.80504402995518 144.242 > 61 64 Nd 0.82355008753031 0.94941725387562 0.80504402995518 144.242 > 61 65 Te 0.03310294970516 0.07801492445857 0.31705569423348 127.600 > 65 66 Te 0.53310294970516 0.07801492445857 0.31705569423348 127.600 > 65 67 Te 0.03310294970516 0.07801492445857 0.81705569423348 127.600 > 65 68 Te 0.53310294970516 0.07801492445857 0.81705569423348 127.600 > 65 69 Te 0.03996999864094 0.25000000000000 0.13649844062413 127.600 > 69 70 Te 0.53996999864094 0.25000000000000 0.13649844062413 127.600 > 69 71 Te 0.03996999864094 0.25000000000000 0.63649844062413 127.600 > 69 72 Te 0.53996999864094 0.25000000000000 0.63649844062413 127.600 > 69 73 Te 0.28310294970516 0.07801492445857 0.43294430576652 127.600 > 73 74 Te 0.78310294970516 0.07801492445857 0.43294430576652 127.600 > 73 75 Te 0.28310294970516 0.07801492445857 0.93294430576652 127.600 > 73 76 Te 0.78310294970516 0.07801492445857 0.93294430576652 127.600 > 73 77 Te 0.28996999864094 0.25000000000000 0.11350155937587 127.600 > 77 78 Te 0.78996999864094 0.25000000000000 0.11350155937587 127.600 > 77 79 Te 0.28996999864094 0.25000000000000 0.61350155937587 127.600 > 77 80 Te 0.78996999864094 0.25000000000000 0.61350155937587 127.600 > 77 81 Te 0.46689705029484 0.92198507554142 0.18294430576652 127.600 > 81 82 Te 0.96689705029484 0.92198507554142 0.18294430576652 127.600 > 81 83 Te 0.46689705029484 0.92198507554142 0.68294430576652 127.600 > 81 84 Te 0.96689705029484 0.92198507554142 0.68294430576652 127.600 > 81 85 Te 0.21689705029484 0.92198507554142 0.06705569423348 127.600 > 85 86 Te 0.71689705029484 0.92198507554142 0.06705569423348 127.600 > 85 87 Te 0.21689705029484 0.92198507554142 0.56705569423348 127.600 > 85 88 Te 0.71689705029484 0.92198507554142 0.56705569423348 127.600 > 85 89 Te 0.46003000135906 0.75000000000000 0.36350155937587 127.600 > 89 90 Te 0.96003000135906 0.75000000000000 0.36350155937587 127.600 > 89 91 Te 0.46003000135906 0.75000000000000 0.86350155937587 127.600 > 89 92 Te 0.96003000135906 0.75000000000000 0.86350155937587 127.600 > 89 93 Te 0.46689705029484 0.57801492445858 0.18294430576652 127.600 > 93 94 Te 0.96689705029484 0.57801492445858 0.18294430576652 127.600 > 93 95 Te 0.46689705029484 0.57801492445858 0.68294430576652 127.600 > 93 96 Te 0.96689705029484 0.57801492445858 0.68294430576652 127.600 > 93 97 Te 0.03310294970516 0.42198507554143 0.31705569423348 127.600 > 97 98 Te 0.53310294970516 0.42198507554143 0.31705569423348 127.600 > 97 99 Te 0.03310294970516 0.42198507554143 0.81705569423348 127.600 > 97 100 Te 0.53310294970516 0.42198507554143 0.81705569423348 127.600 > 97 101 Te 0.21689705029484 0.57801492445858 0.06705569423348 127.600 > 101 102 Te 0.71689705029484 0.57801492445858 0.06705569423348 127.600 > 101 103 Te 0.21689705029484 0.57801492445858 0.56705569423348 127.600 > 101 104 Te 0.71689705029484 0.57801492445858 0.56705569423348 127.600 > 101 105 Te 0.28310294970516 0.42198507554143 0.43294430576652 127.600 > 105 106 Te 0.78310294970516 0.42198507554143 0.43294430576652 127.600 > 105 107 Te 0.28310294970516 0.42198507554143 0.93294430576652 127.600 > 105 108 Te 0.78310294970516 0.42198507554143 0.93294430576652 127.600 > 105 109 Te 0.21003000135906 0.75000000000000 0.38649844062413 127.600 > 109 110 Te 0.71003000135906 0.75000000000000 0.38649844062413 127.600 > 109 111 Te 0.21003000135906 0.75000000000000 0.88649844062413 127.600 > 109 112 Te 0.71003000135906 0.75000000000000 0.88649844062413 127.600 > 109 113 N 0.22379776486935 0.62184853945197 0.23317918521008 14.007 > 113 114 N 0.72379776486935 0.62184853945197 0.23317918521008 14.007 > 113 115 N 0.22379776486935 0.62184853945197 0.73317918521008 14.007 > 113 116 N 0.72379776486935 0.62184853945197 0.73317918521008 14.007 > 113 117 N 0.27620223513065 0.12184853945197 0.26682081478992 14.007 > 117 118 N 0.77620223513065 0.12184853945197 0.26682081478992 14.007 > 117 119 N 0.27620223513065 0.12184853945197 0.76682081478992 14.007 > 117 120 N 0.77620223513065 0.12184853945197 0.76682081478992 14.007 > 117 121 N 0.47379776486935 0.62184853945197 0.01682081478992 14.007 > 121 122 N 0.97379776486935 0.62184853945197 0.01682081478992 14.007 > 121 123 N 0.47379776486935 0.62184853945197 0.51682081478992 14.007 > 121 124 N 0.97379776486935 0.62184853945197 0.51682081478992 14.007 > 121 125 N 0.02620223513065 0.37815146054803 0.48317918521008 14.007 > 125 126 N 0.52620223513065 0.37815146054803 0.48317918521008 14.007 > 125 127 N 0.02620223513065 0.37815146054803 0.98317918521008 14.007 > 125 128 N 0.52620223513065 0.37815146054803 0.98317918521008 14.007 > 125 129 N 0.47379776486935 0.87815146054803 0.01682081478992 14.007 > 129 130 N 0.97379776486935 0.87815146054803 0.01682081478992 14.007 > 129 131 N 0.47379776486935 0.87815146054803 0.51682081478992 14.007 > 129 132 N 0.97379776486935 0.87815146054803 0.51682081478992 14.007 > 129 133 N 0.02620223513065 0.12184853945197 0.48317918521008 14.007 > 133 134 N 0.52620223513065 0.12184853945197 0.48317918521008 14.007 > 133 135 N 0.02620223513065 0.12184853945197 0.98317918521008 14.007 > 133 136 N 0.52620223513065 0.12184853945197 0.98317918521008 14.007 > 133 137 N 0.27620223513065 0.37815146054803 0.26682081478992 14.007 > 137 138 N 0.77620223513065 0.37815146054803 0.26682081478992 14.007 > 137 139 N 0.27620223513065 0.37815146054803 0.76682081478992 14.007 > 137 140 N 0.77620223513065 0.37815146054803 0.76682081478992 14.007 > 137 141 N 0.22379776486935 0.87815146054803 0.23317918521008 14.007 > 141 142 N 0.72379776486935 0.87815146054803 0.23317918521008 14.007 > 141 143 N 0.22379776486935 0.87815146054803 0.73317918521008 14.007 > 141 144 N 0.72379776486935 0.87815146054803 0.73317918521008 14.007 > 141 ---------------------------------------------------------------------------- NAC parameters were read from "phono3py_mlp_eval_fc3_disp.yaml.xz". --------------------------- Dielectric constant ---------------------------- 9.6151338 0.0000000 0.0000000 0.0000000 11.8895719 0.0000000 0.0000000 0.0000000 9.9793394 -------------------------- Born effective charges -------------------------- 1 Nd 3.3710257 0.0114285 -0.4784157 0.1416285 4.7137360 0.0838962 -0.6627173 0.2435408 4.4274689 2 Nd 3.0852342 0.0000000 -0.7000823 -0.0000000 5.4097398 0.0000000 -0.4662746 0.0000000 3.2153743 3 Nd 3.3710257 0.0114285 0.4784157 0.1416285 4.7137360 -0.0838962 0.6627173 -0.2435408 4.4274689 4 Nd 4.7874425 0.0000000 0.0300175 -0.0000000 3.8442775 0.0000000 0.4326661 0.0000000 3.4180799 5 Nd 3.3710257 -0.0114285 -0.4784157 -0.1416285 4.7137360 -0.0838962 -0.6627173 -0.2435408 4.4274689 6 Nd 4.7874425 0.0000000 -0.0300175 -0.0000000 3.8442775 0.0000000 -0.4326661 0.0000000 3.4180799 7 Nd 4.7874425 0.0000000 0.0300175 -0.0000000 3.8442775 0.0000000 0.4326661 0.0000000 3.4180799 8 Nd 3.3710257 -0.0114285 -0.4784157 -0.1416285 4.7137360 -0.0838962 -0.6627173 -0.2435408 4.4274689 9 Nd 3.3710257 -0.0114285 0.4784157 -0.1416285 4.7137360 0.0838962 0.6627173 0.2435408 4.4274689 10 Nd 3.0852342 0.0000000 0.7000823 -0.0000000 5.4097398 0.0000000 0.4662746 0.0000000 3.2153743 11 Nd 3.0852342 0.0000000 0.7000823 -0.0000000 5.4097398 0.0000000 0.4662746 0.0000000 3.2153743 12 Nd 4.7874425 0.0000000 -0.0300175 -0.0000000 3.8442775 0.0000000 -0.4326661 0.0000000 3.4180799 13 Nd 3.3710257 -0.0114285 0.4784157 -0.1416285 4.7137360 0.0838962 0.6627173 0.2435408 4.4274689 14 Nd 3.0852342 0.0000000 -0.7000823 -0.0000000 5.4097398 0.0000000 -0.4662746 0.0000000 3.2153743 15 Nd 3.3710257 0.0114285 -0.4784157 0.1416285 4.7137360 0.0838962 -0.6627173 0.2435408 4.4274689 16 Nd 3.3710257 0.0114285 0.4784157 0.1416285 4.7137360 -0.0838962 0.6627173 -0.2435408 4.4274689 17 Te -2.2516179 -0.0100095 0.1094079 -0.2358827 -2.9008062 -0.1934794 0.0362340 0.1190319 -2.4798236 18 Te -2.7107929 0.0000000 0.6196063 -0.0000000 -2.7784288 0.0000000 -0.1137555 0.0000000 -2.7420385 19 Te -2.2516179 -0.0100095 -0.1094079 -0.2358827 -2.9008062 0.1934794 -0.0362340 -0.1190319 -2.4798236 20 Te -2.7107929 0.0000000 -0.6196063 -0.0000000 -2.7784288 0.0000000 0.1137555 0.0000000 -2.7420385 21 Te -2.2516179 -0.0100095 0.1094079 -0.2358827 -2.9008062 -0.1934794 0.0362340 0.1190319 -2.4798236 22 Te -2.2516179 -0.0100095 -0.1094079 -0.2358827 -2.9008062 0.1934794 -0.0362340 -0.1190319 -2.4798236 23 Te -2.7107929 0.0000000 0.6196063 -0.0000000 -2.7784288 0.0000000 -0.1137555 0.0000000 -2.7420385 24 Te -2.2516179 0.0100095 0.1094079 0.2358827 -2.9008062 0.1934794 0.0362340 -0.1190319 -2.4798236 25 Te -2.2516179 0.0100095 0.1094079 0.2358827 -2.9008062 0.1934794 0.0362340 -0.1190319 -2.4798236 26 Te -2.2516179 0.0100095 -0.1094079 0.2358827 -2.9008062 -0.1934794 -0.0362340 0.1190319 -2.4798236 27 Te -2.2516179 0.0100095 -0.1094079 0.2358827 -2.9008062 -0.1934794 -0.0362340 0.1190319 -2.4798236 28 Te -2.7107929 0.0000000 -0.6196063 -0.0000000 -2.7784288 0.0000000 0.1137555 0.0000000 -2.7420385 29 N -3.7003497 0.2103190 0.0760051 -0.1567473 -5.0507241 0.3263969 -0.0427102 -0.1339315 -3.8933532 30 N -3.7003497 -0.2103190 0.0760051 0.1567473 -5.0507241 -0.3263969 -0.0427102 0.1339315 -3.8933532 31 N -3.7003497 0.2103190 -0.0760051 -0.1567473 -5.0507241 -0.3263969 0.0427102 0.1339315 -3.8933532 32 N -3.7003497 0.2103190 -0.0760051 -0.1567473 -5.0507241 -0.3263969 0.0427102 0.1339315 -3.8933532 33 N -3.7003497 -0.2103190 -0.0760051 0.1567473 -5.0507241 0.3263969 0.0427102 -0.1339315 -3.8933532 34 N -3.7003497 -0.2103190 -0.0760051 0.1567473 -5.0507241 0.3263969 0.0427102 -0.1339315 -3.8933532 35 N -3.7003497 0.2103190 0.0760051 -0.1567473 -5.0507241 0.3263969 -0.0427102 -0.1339315 -3.8933532 36 N -3.7003497 -0.2103190 0.0760051 0.1567473 -5.0507241 -0.3263969 -0.0427102 0.1339315 -3.8933532 ---------------------------------------------------------------------------- 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[ 5, x, x ] using numpy.linalg.pinv. Displacements (in Angstrom): [ 0.0100 0.0000 0.0000] [-0.0100 0.0000 0.0000] [ 0.0000 0.0100 0.0000] [ 0.0000 -0.0100 0.0000] [ 0.0000 0.0000 0.0100] [ 0.0000 0.0000 -0.0100] Computing fc3[ 13, 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[ 69, 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: 0.00000000 (zzz) 0.00000000 (zzz) 0.00000000 (zzz) fc3 was written into "fc3.hdf5". Max drift of fc2: -0.00000000 (xz) -0.00000000 (xz) fc2 was written into "fc2.hdf5". --------------------------- Calculation settings --------------------------- Non-analytical term correction (NAC): True NAC unit conversion factor: 14.39965 BZ integration: Tetrahedron-method Temperatures: 0.0 300.0 Cutoff frequency: 0.01 Frequency conversion factor to THz: 15.63330 ----------- None of ph-ph interaction calculation was performed. ----------- Summary of calculation was written in "phono3py.yaml". -------------------------[time 2026-01-08 19:02:06]------------------------- _ ___ _ __ __| | / _ \ '_ \ / _` | | __/ | | | (_| | \___|_| |_|\__,_| ---------------------------- ------ calculate LTC ------- ---------------------------- _ _____ _ __ | |__ ___ _ __ ___|___ / _ __ _ _ | '_ \| '_ \ / _ \| '_ \ / _ \ |_ \| '_ \| | | | | |_) | | | | (_) | | | | (_) |__) | |_) | |_| | | .__/|_| |_|\___/|_| |_|\___/____/| .__/ \__, | |_| |_| |___/ 3.23.0 -------------------------[time 2026-01-08 19:02:07]------------------------- 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 2] Primitive matrix: [1. 0. 0.] [0. 1. 0.] [0. 0. 1.] Spacegroup: Pnma (62) ------------------------------ primitive cell ------------------------------ Lattice vectors: a 7.309141629999999 0.000000000000000 0.000000000000000 b 0.000000000000000 11.598415770000001 0.000000000000000 c 0.000000000000000 0.000000000000000 11.245950160000000 Atomic positions (fractional): 1 Nd 0.14710017506062 0.94941725387562 0.88991194008964 144.242 2 Nd 0.40810316078656 0.25000000000000 0.66099524425641 144.242 3 Nd 0.35289982493938 0.05058274612439 0.38991194008963 144.242 4 Nd 0.72827611339778 0.75000000000000 0.96993600983560 144.242 5 Nd 0.85289982493938 0.44941725387561 0.11008805991036 144.242 6 Nd 0.77172388660222 0.25000000000000 0.46993600983560 144.242 7 Nd 0.27172388660222 0.25000000000000 0.03006399016440 144.242 8 Nd 0.14710017506062 0.55058274612438 0.88991194008964 144.242 9 Nd 0.35289982493938 0.44941725387561 0.38991194008963 144.242 10 Nd 0.09189683921344 0.75000000000000 0.16099524425641 144.242 11 Nd 0.90810316078656 0.25000000000000 0.83900475574359 144.242 12 Nd 0.22827611339778 0.75000000000000 0.53006399016440 144.242 13 Nd 0.64710017506062 0.55058274612438 0.61008805991036 144.242 14 Nd 0.59189683921344 0.75000000000000 0.33900475574359 144.242 15 Nd 0.85289982493938 0.05058274612439 0.11008805991036 144.242 16 Nd 0.64710017506062 0.94941725387562 0.61008805991036 144.242 17 Te 0.06620589941032 0.07801492445857 0.63411138846696 127.600 18 Te 0.07993999728188 0.25000000000000 0.27299688124825 127.600 19 Te 0.56620589941032 0.07801492445857 0.86588861153304 127.600 20 Te 0.57993999728188 0.25000000000000 0.22700311875175 127.600 21 Te 0.93379410058968 0.92198507554142 0.36588861153304 127.600 22 Te 0.43379410058968 0.92198507554142 0.13411138846696 127.600 23 Te 0.92006000271812 0.75000000000000 0.72700311875175 127.600 24 Te 0.93379410058968 0.57801492445858 0.36588861153304 127.600 25 Te 0.06620589941032 0.42198507554143 0.63411138846696 127.600 26 Te 0.43379410058968 0.57801492445858 0.13411138846696 127.600 27 Te 0.56620589941032 0.42198507554143 0.86588861153304 127.600 28 Te 0.42006000271812 0.75000000000000 0.77299688124825 127.600 29 N 0.44759552973871 0.62184853945197 0.46635837042015 14.007 30 N 0.55240447026129 0.12184853945197 0.53364162957985 14.007 31 N 0.94759552973871 0.62184853945197 0.03364162957985 14.007 32 N 0.05240447026129 0.37815146054803 0.96635837042015 14.007 33 N 0.94759552973871 0.87815146054803 0.03364162957985 14.007 34 N 0.05240447026129 0.12184853945197 0.96635837042015 14.007 35 N 0.55240447026129 0.37815146054803 0.53364162957985 14.007 36 N 0.44759552973871 0.87815146054803 0.46635837042015 14.007 -------------------------------- supercell --------------------------------- Lattice vectors: a 14.618283259999998 0.000000000000000 0.000000000000000 b 0.000000000000000 11.598415770000001 0.000000000000000 c 0.000000000000000 0.000000000000000 22.491900319999999 Atomic positions (fractional): 1 Nd 0.07355008753031 0.94941725387562 0.44495597004482 144.242 > 1 2 Nd 0.57355008753031 0.94941725387562 0.44495597004482 144.242 > 1 3 Nd 0.07355008753031 0.94941725387562 0.94495597004482 144.242 > 1 4 Nd 0.57355008753031 0.94941725387562 0.94495597004482 144.242 > 1 5 Nd 0.20405158039328 0.25000000000000 0.33049762212820 144.242 > 5 6 Nd 0.70405158039328 0.25000000000000 0.33049762212820 144.242 > 5 7 Nd 0.20405158039328 0.25000000000000 0.83049762212820 144.242 > 5 8 Nd 0.70405158039328 0.25000000000000 0.83049762212820 144.242 > 5 9 Nd 0.17644991246969 0.05058274612439 0.19495597004482 144.242 > 9 10 Nd 0.67644991246969 0.05058274612439 0.19495597004482 144.242 > 9 11 Nd 0.17644991246969 0.05058274612439 0.69495597004482 144.242 > 9 12 Nd 0.67644991246969 0.05058274612439 0.69495597004482 144.242 > 9 13 Nd 0.36413805669889 0.75000000000000 0.48496800491780 144.242 > 13 14 Nd 0.86413805669889 0.75000000000000 0.48496800491780 144.242 > 13 15 Nd 0.36413805669889 0.75000000000000 0.98496800491780 144.242 > 13 16 Nd 0.86413805669889 0.75000000000000 0.98496800491780 144.242 > 13 17 Nd 0.42644991246969 0.44941725387561 0.05504402995518 144.242 > 17 18 Nd 0.92644991246969 0.44941725387561 0.05504402995518 144.242 > 17 19 Nd 0.42644991246969 0.44941725387561 0.55504402995518 144.242 > 17 20 Nd 0.92644991246969 0.44941725387561 0.55504402995518 144.242 > 17 21 Nd 0.38586194330111 0.25000000000000 0.23496800491780 144.242 > 21 22 Nd 0.88586194330111 0.25000000000000 0.23496800491780 144.242 > 21 23 Nd 0.38586194330111 0.25000000000000 0.73496800491780 144.242 > 21 24 Nd 0.88586194330111 0.25000000000000 0.73496800491780 144.242 > 21 25 Nd 0.13586194330111 0.25000000000000 0.01503199508220 144.242 > 25 26 Nd 0.63586194330111 0.25000000000000 0.01503199508220 144.242 > 25 27 Nd 0.13586194330111 0.25000000000000 0.51503199508220 144.242 > 25 28 Nd 0.63586194330111 0.25000000000000 0.51503199508220 144.242 > 25 29 Nd 0.07355008753031 0.55058274612438 0.44495597004482 144.242 > 29 30 Nd 0.57355008753031 0.55058274612438 0.44495597004482 144.242 > 29 31 Nd 0.07355008753031 0.55058274612438 0.94495597004482 144.242 > 29 32 Nd 0.57355008753031 0.55058274612438 0.94495597004482 144.242 > 29 33 Nd 0.17644991246969 0.44941725387561 0.19495597004482 144.242 > 33 34 Nd 0.67644991246969 0.44941725387561 0.19495597004482 144.242 > 33 35 Nd 0.17644991246969 0.44941725387561 0.69495597004482 144.242 > 33 36 Nd 0.67644991246969 0.44941725387561 0.69495597004482 144.242 > 33 37 Nd 0.04594841960672 0.75000000000000 0.08049762212820 144.242 > 37 38 Nd 0.54594841960672 0.75000000000000 0.08049762212820 144.242 > 37 39 Nd 0.04594841960672 0.75000000000000 0.58049762212820 144.242 > 37 40 Nd 0.54594841960672 0.75000000000000 0.58049762212820 144.242 > 37 41 Nd 0.45405158039328 0.25000000000000 0.41950237787180 144.242 > 41 42 Nd 0.95405158039328 0.25000000000000 0.41950237787180 144.242 > 41 43 Nd 0.45405158039328 0.25000000000000 0.91950237787180 144.242 > 41 44 Nd 0.95405158039328 0.25000000000000 0.91950237787180 144.242 > 41 45 Nd 0.11413805669889 0.75000000000000 0.26503199508220 144.242 > 45 46 Nd 0.61413805669889 0.75000000000000 0.26503199508220 144.242 > 45 47 Nd 0.11413805669889 0.75000000000000 0.76503199508220 144.242 > 45 48 Nd 0.61413805669889 0.75000000000000 0.76503199508220 144.242 > 45 49 Nd 0.32355008753031 0.55058274612438 0.30504402995518 144.242 > 49 50 Nd 0.82355008753031 0.55058274612438 0.30504402995518 144.242 > 49 51 Nd 0.32355008753031 0.55058274612438 0.80504402995518 144.242 > 49 52 Nd 0.82355008753031 0.55058274612438 0.80504402995518 144.242 > 49 53 Nd 0.29594841960672 0.75000000000000 0.16950237787180 144.242 > 53 54 Nd 0.79594841960672 0.75000000000000 0.16950237787180 144.242 > 53 55 Nd 0.29594841960672 0.75000000000000 0.66950237787180 144.242 > 53 56 Nd 0.79594841960672 0.75000000000000 0.66950237787180 144.242 > 53 57 Nd 0.42644991246969 0.05058274612439 0.05504402995518 144.242 > 57 58 Nd 0.92644991246969 0.05058274612439 0.05504402995518 144.242 > 57 59 Nd 0.42644991246969 0.05058274612439 0.55504402995518 144.242 > 57 60 Nd 0.92644991246969 0.05058274612439 0.55504402995518 144.242 > 57 61 Nd 0.32355008753031 0.94941725387562 0.30504402995518 144.242 > 61 62 Nd 0.82355008753031 0.94941725387562 0.30504402995518 144.242 > 61 63 Nd 0.32355008753031 0.94941725387562 0.80504402995518 144.242 > 61 64 Nd 0.82355008753031 0.94941725387562 0.80504402995518 144.242 > 61 65 Te 0.03310294970516 0.07801492445857 0.31705569423348 127.600 > 65 66 Te 0.53310294970516 0.07801492445857 0.31705569423348 127.600 > 65 67 Te 0.03310294970516 0.07801492445857 0.81705569423348 127.600 > 65 68 Te 0.53310294970516 0.07801492445857 0.81705569423348 127.600 > 65 69 Te 0.03996999864094 0.25000000000000 0.13649844062413 127.600 > 69 70 Te 0.53996999864094 0.25000000000000 0.13649844062413 127.600 > 69 71 Te 0.03996999864094 0.25000000000000 0.63649844062413 127.600 > 69 72 Te 0.53996999864094 0.25000000000000 0.63649844062413 127.600 > 69 73 Te 0.28310294970516 0.07801492445857 0.43294430576652 127.600 > 73 74 Te 0.78310294970516 0.07801492445857 0.43294430576652 127.600 > 73 75 Te 0.28310294970516 0.07801492445857 0.93294430576652 127.600 > 73 76 Te 0.78310294970516 0.07801492445857 0.93294430576652 127.600 > 73 77 Te 0.28996999864094 0.25000000000000 0.11350155937587 127.600 > 77 78 Te 0.78996999864094 0.25000000000000 0.11350155937587 127.600 > 77 79 Te 0.28996999864094 0.25000000000000 0.61350155937587 127.600 > 77 80 Te 0.78996999864094 0.25000000000000 0.61350155937587 127.600 > 77 81 Te 0.46689705029484 0.92198507554142 0.18294430576652 127.600 > 81 82 Te 0.96689705029484 0.92198507554142 0.18294430576652 127.600 > 81 83 Te 0.46689705029484 0.92198507554142 0.68294430576652 127.600 > 81 84 Te 0.96689705029484 0.92198507554142 0.68294430576652 127.600 > 81 85 Te 0.21689705029484 0.92198507554142 0.06705569423348 127.600 > 85 86 Te 0.71689705029484 0.92198507554142 0.06705569423348 127.600 > 85 87 Te 0.21689705029484 0.92198507554142 0.56705569423348 127.600 > 85 88 Te 0.71689705029484 0.92198507554142 0.56705569423348 127.600 > 85 89 Te 0.46003000135906 0.75000000000000 0.36350155937587 127.600 > 89 90 Te 0.96003000135906 0.75000000000000 0.36350155937587 127.600 > 89 91 Te 0.46003000135906 0.75000000000000 0.86350155937587 127.600 > 89 92 Te 0.96003000135906 0.75000000000000 0.86350155937587 127.600 > 89 93 Te 0.46689705029484 0.57801492445858 0.18294430576652 127.600 > 93 94 Te 0.96689705029484 0.57801492445858 0.18294430576652 127.600 > 93 95 Te 0.46689705029484 0.57801492445858 0.68294430576652 127.600 > 93 96 Te 0.96689705029484 0.57801492445858 0.68294430576652 127.600 > 93 97 Te 0.03310294970516 0.42198507554143 0.31705569423348 127.600 > 97 98 Te 0.53310294970516 0.42198507554143 0.31705569423348 127.600 > 97 99 Te 0.03310294970516 0.42198507554143 0.81705569423348 127.600 > 97 100 Te 0.53310294970516 0.42198507554143 0.81705569423348 127.600 > 97 101 Te 0.21689705029484 0.57801492445858 0.06705569423348 127.600 > 101 102 Te 0.71689705029484 0.57801492445858 0.06705569423348 127.600 > 101 103 Te 0.21689705029484 0.57801492445858 0.56705569423348 127.600 > 101 104 Te 0.71689705029484 0.57801492445858 0.56705569423348 127.600 > 101 105 Te 0.28310294970516 0.42198507554143 0.43294430576652 127.600 > 105 106 Te 0.78310294970516 0.42198507554143 0.43294430576652 127.600 > 105 107 Te 0.28310294970516 0.42198507554143 0.93294430576652 127.600 > 105 108 Te 0.78310294970516 0.42198507554143 0.93294430576652 127.600 > 105 109 Te 0.21003000135906 0.75000000000000 0.38649844062413 127.600 > 109 110 Te 0.71003000135906 0.75000000000000 0.38649844062413 127.600 > 109 111 Te 0.21003000135906 0.75000000000000 0.88649844062413 127.600 > 109 112 Te 0.71003000135906 0.75000000000000 0.88649844062413 127.600 > 109 113 N 0.22379776486935 0.62184853945197 0.23317918521008 14.007 > 113 114 N 0.72379776486935 0.62184853945197 0.23317918521008 14.007 > 113 115 N 0.22379776486935 0.62184853945197 0.73317918521008 14.007 > 113 116 N 0.72379776486935 0.62184853945197 0.73317918521008 14.007 > 113 117 N 0.27620223513065 0.12184853945197 0.26682081478992 14.007 > 117 118 N 0.77620223513065 0.12184853945197 0.26682081478992 14.007 > 117 119 N 0.27620223513065 0.12184853945197 0.76682081478992 14.007 > 117 120 N 0.77620223513065 0.12184853945197 0.76682081478992 14.007 > 117 121 N 0.47379776486935 0.62184853945197 0.01682081478992 14.007 > 121 122 N 0.97379776486935 0.62184853945197 0.01682081478992 14.007 > 121 123 N 0.47379776486935 0.62184853945197 0.51682081478992 14.007 > 121 124 N 0.97379776486935 0.62184853945197 0.51682081478992 14.007 > 121 125 N 0.02620223513065 0.37815146054803 0.48317918521008 14.007 > 125 126 N 0.52620223513065 0.37815146054803 0.48317918521008 14.007 > 125 127 N 0.02620223513065 0.37815146054803 0.98317918521008 14.007 > 125 128 N 0.52620223513065 0.37815146054803 0.98317918521008 14.007 > 125 129 N 0.47379776486935 0.87815146054803 0.01682081478992 14.007 > 129 130 N 0.97379776486935 0.87815146054803 0.01682081478992 14.007 > 129 131 N 0.47379776486935 0.87815146054803 0.51682081478992 14.007 > 129 132 N 0.97379776486935 0.87815146054803 0.51682081478992 14.007 > 129 133 N 0.02620223513065 0.12184853945197 0.48317918521008 14.007 > 133 134 N 0.52620223513065 0.12184853945197 0.48317918521008 14.007 > 133 135 N 0.02620223513065 0.12184853945197 0.98317918521008 14.007 > 133 136 N 0.52620223513065 0.12184853945197 0.98317918521008 14.007 > 133 137 N 0.27620223513065 0.37815146054803 0.26682081478992 14.007 > 137 138 N 0.77620223513065 0.37815146054803 0.26682081478992 14.007 > 137 139 N 0.27620223513065 0.37815146054803 0.76682081478992 14.007 > 137 140 N 0.77620223513065 0.37815146054803 0.76682081478992 14.007 > 137 141 N 0.22379776486935 0.87815146054803 0.23317918521008 14.007 > 141 142 N 0.72379776486935 0.87815146054803 0.23317918521008 14.007 > 141 143 N 0.22379776486935 0.87815146054803 0.73317918521008 14.007 > 141 144 N 0.72379776486935 0.87815146054803 0.73317918521008 14.007 > 141 ---------------------------------------------------------------------------- NAC parameters were read from "phono3py.yaml". --------------------------- Dielectric constant ---------------------------- 9.6151338 0.0000000 0.0000000 0.0000000 11.8895719 0.0000000 0.0000000 0.0000000 9.9793394 -------------------------- Born effective charges -------------------------- 1 Nd 3.3710257 0.0114285 -0.4784157 0.1416285 4.7137360 0.0838962 -0.6627173 0.2435408 4.4274689 2 Nd 3.0852342 0.0000000 -0.7000823 -0.0000000 5.4097398 0.0000000 -0.4662746 0.0000000 3.2153743 3 Nd 3.3710257 0.0114285 0.4784157 0.1416285 4.7137360 -0.0838962 0.6627173 -0.2435408 4.4274689 4 Nd 4.7874425 0.0000000 0.0300175 -0.0000000 3.8442775 0.0000000 0.4326661 0.0000000 3.4180799 5 Nd 3.3710257 -0.0114285 -0.4784157 -0.1416285 4.7137360 -0.0838962 -0.6627173 -0.2435408 4.4274689 6 Nd 4.7874425 0.0000000 -0.0300175 -0.0000000 3.8442775 0.0000000 -0.4326661 0.0000000 3.4180799 7 Nd 4.7874425 0.0000000 0.0300175 -0.0000000 3.8442775 0.0000000 0.4326661 0.0000000 3.4180799 8 Nd 3.3710257 -0.0114285 -0.4784157 -0.1416285 4.7137360 -0.0838962 -0.6627173 -0.2435408 4.4274689 9 Nd 3.3710257 -0.0114285 0.4784157 -0.1416285 4.7137360 0.0838962 0.6627173 0.2435408 4.4274689 10 Nd 3.0852342 0.0000000 0.7000823 -0.0000000 5.4097398 0.0000000 0.4662746 0.0000000 3.2153743 11 Nd 3.0852342 0.0000000 0.7000823 -0.0000000 5.4097398 0.0000000 0.4662746 0.0000000 3.2153743 12 Nd 4.7874425 0.0000000 -0.0300175 -0.0000000 3.8442775 0.0000000 -0.4326661 0.0000000 3.4180799 13 Nd 3.3710257 -0.0114285 0.4784157 -0.1416285 4.7137360 0.0838962 0.6627173 0.2435408 4.4274689 14 Nd 3.0852342 0.0000000 -0.7000823 -0.0000000 5.4097398 0.0000000 -0.4662746 0.0000000 3.2153743 15 Nd 3.3710257 0.0114285 -0.4784157 0.1416285 4.7137360 0.0838962 -0.6627173 0.2435408 4.4274689 16 Nd 3.3710257 0.0114285 0.4784157 0.1416285 4.7137360 -0.0838962 0.6627173 -0.2435408 4.4274689 17 Te -2.2516179 -0.0100095 0.1094079 -0.2358827 -2.9008062 -0.1934794 0.0362340 0.1190319 -2.4798236 18 Te -2.7107929 0.0000000 0.6196063 -0.0000000 -2.7784288 0.0000000 -0.1137555 0.0000000 -2.7420385 19 Te -2.2516179 -0.0100095 -0.1094079 -0.2358827 -2.9008062 0.1934794 -0.0362340 -0.1190319 -2.4798236 20 Te -2.7107929 0.0000000 -0.6196063 -0.0000000 -2.7784288 0.0000000 0.1137555 0.0000000 -2.7420385 21 Te -2.2516179 -0.0100095 0.1094079 -0.2358827 -2.9008062 -0.1934794 0.0362340 0.1190319 -2.4798236 22 Te -2.2516179 -0.0100095 -0.1094079 -0.2358827 -2.9008062 0.1934794 -0.0362340 -0.1190319 -2.4798236 23 Te -2.7107929 0.0000000 0.6196063 -0.0000000 -2.7784288 0.0000000 -0.1137555 0.0000000 -2.7420385 24 Te -2.2516179 0.0100095 0.1094079 0.2358827 -2.9008062 0.1934794 0.0362340 -0.1190319 -2.4798236 25 Te -2.2516179 0.0100095 0.1094079 0.2358827 -2.9008062 0.1934794 0.0362340 -0.1190319 -2.4798236 26 Te -2.2516179 0.0100095 -0.1094079 0.2358827 -2.9008062 -0.1934794 -0.0362340 0.1190319 -2.4798236 27 Te -2.2516179 0.0100095 -0.1094079 0.2358827 -2.9008062 -0.1934794 -0.0362340 0.1190319 -2.4798236 28 Te -2.7107929 0.0000000 -0.6196063 -0.0000000 -2.7784288 0.0000000 0.1137555 0.0000000 -2.7420385 29 N -3.7003497 0.2103190 0.0760051 -0.1567473 -5.0507241 0.3263969 -0.0427102 -0.1339315 -3.8933532 30 N -3.7003497 -0.2103190 0.0760051 0.1567473 -5.0507241 -0.3263969 -0.0427102 0.1339315 -3.8933532 31 N -3.7003497 0.2103190 -0.0760051 -0.1567473 -5.0507241 -0.3263969 0.0427102 0.1339315 -3.8933532 32 N -3.7003497 0.2103190 -0.0760051 -0.1567473 -5.0507241 -0.3263969 0.0427102 0.1339315 -3.8933532 33 N -3.7003497 -0.2103190 -0.0760051 0.1567473 -5.0507241 0.3263969 0.0427102 -0.1339315 -3.8933532 34 N -3.7003497 -0.2103190 -0.0760051 0.1567473 -5.0507241 0.3263969 0.0427102 -0.1339315 -3.8933532 35 N -3.7003497 0.2103190 0.0760051 -0.1567473 -5.0507241 0.3263969 -0.0427102 -0.1339315 -3.8933532 36 N -3.7003497 -0.2103190 0.0760051 0.1567473 -5.0507241 -0.3263969 -0.0427102 0.1339315 -3.8933532 ---------------------------------------------------------------------------- fc3 was read from "fc3.hdf5". fc2 was read from "fc2.hdf5". ----------------------------- Force constants ------------------------------ Max drift of fc3: 0.00000000 (zzz) 0.00000000 (zzz) 0.00000000 (zzz) Max drift of fc2: 0.00000000 (yy) 0.00000000 (yy) --------------------------- Calculation settings --------------------------- Non-analytical term correction (NAC): True NAC unit conversion factor: 14.39965 BZ integration: Tetrahedron-method Temperature: 0.0 10.0 20.0 30.0 40.0 ... 1000.0 Cutoff frequency: 0.01 Frequency conversion factor to THz: 15.63330 Length for sampling mesh generation: 50.00 Generating grid system ... [ 7 4 4 ] fc3-r2q-transformation over three atoms: True --------------------------- Phonon calculations ---------------------------- Use NAC by Gonze et al. (no real space sum in current implementation) PRB 50, 13035(R) (1994), PRB 55, 10355 (1997) G-cutoff distance: 0.42, Number of G-points: 307, Lambda: 0.14 Running harmonic phonon calculations... -------------------- Lattice thermal conductivity (RTA) -------------------- ======================= Grid point 0 (1/36) ======================= q-point: ( 0.00 0.00 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 2.32e-04 2.32e-04 2.32e-04 2.32e-04 2.32e-04 2.32e-04 2.32e-04 2.32e-04 2.32e-04 2.32e-04 2.32e-04 2.32e-04 2.32e-04 2.32e-04 2.32e-04 2.32e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 Number of triplets: 36 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.000 ( 0.000 0.000 0.000) 0.000 0.000 ( 0.000 0.000 0.000) 0.000 0.000 ( 0.000 0.000 0.000) 0.000 1.039 ( 0.000 0.000 0.000) 0.000 1.176 ( 0.000 0.000 0.000) 0.000 1.323 ( 0.000 0.000 0.000) 0.000 1.330 ( 0.000 0.000 0.000) 0.000 1.427 ( 0.000 0.000 0.000) 0.000 1.506 ( 0.000 0.000 0.000) 0.000 1.581 ( 0.000 0.000 0.000) 0.000 1.662 ( 0.000 0.000 0.000) 0.000 1.676 ( 0.000 0.000 0.000) 0.000 1.677 ( 0.000 0.000 0.000) 0.000 1.775 ( 0.000 0.000 0.000) 0.000 1.831 ( 0.000 0.000 0.000) 0.000 1.896 ( 0.000 0.000 0.000) 0.000 1.908 ( 0.000 0.000 0.000) 0.000 2.110 ( 0.000 0.000 0.000) 0.000 2.121 ( 0.000 0.000 0.000) 0.000 2.205 ( 0.000 0.000 0.000) 0.000 2.243 ( 0.000 0.000 0.000) 0.000 2.369 ( 0.000 0.000 0.000) 0.000 2.387 ( 0.000 0.000 0.000) 0.000 2.393 ( 0.000 0.000 0.000) 0.000 2.407 ( 0.000 0.000 0.000) 0.000 2.481 ( 0.000 0.000 0.000) 0.000 2.496 ( 0.000 0.000 0.000) 0.000 2.542 ( 0.000 0.000 0.000) 0.000 2.551 ( 0.000 0.000 0.000) 0.000 2.553 ( 0.000 0.000 0.000) 0.000 2.598 ( 0.000 0.000 0.000) 0.000 2.653 ( 0.000 0.000 0.000) 0.000 2.699 ( 0.000 0.000 0.000) 0.000 2.733 ( 0.000 0.000 0.000) 0.000 2.763 ( 0.000 0.000 0.000) 0.000 2.807 ( 0.000 0.000 0.000) 0.000 2.821 ( 0.000 0.000 0.000) 0.000 2.834 ( 0.000 0.000 0.000) 0.000 2.862 ( 0.000 0.000 0.000) 0.000 2.873 ( 0.000 0.000 0.000) 0.000 2.918 ( 0.000 0.000 0.000) 0.000 2.976 ( 0.000 0.000 0.000) 0.000 2.988 ( 0.000 0.000 0.000) 0.000 3.020 ( 0.000 0.000 0.000) 0.000 3.044 ( 0.000 0.000 0.000) 0.000 3.069 ( 0.000 0.000 0.000) 0.000 3.139 ( 0.000 0.000 0.000) 0.000 3.139 ( 0.000 0.000 0.000) 0.000 3.204 ( 0.000 0.000 0.000) 0.000 3.219 ( 0.000 0.000 0.000) 0.000 3.255 ( 0.000 0.000 0.000) 0.000 3.258 ( 0.000 0.000 0.000) 0.000 3.276 ( 0.000 0.000 0.000) 0.000 3.352 ( 0.000 0.000 0.000) 0.000 3.429 ( 0.000 0.000 0.000) 0.000 3.432 ( 0.000 0.000 0.000) 0.000 3.446 ( 0.000 0.000 0.000) 0.000 3.448 ( 0.000 0.000 0.000) 0.000 3.499 ( 0.000 0.000 0.000) 0.000 3.625 ( 0.000 0.000 0.000) 0.000 3.664 ( 0.000 0.000 0.000) 0.000 3.697 ( 0.000 0.000 0.000) 0.000 3.698 ( 0.000 0.000 0.000) 0.000 3.772 ( 0.000 0.000 0.000) 0.000 3.939 ( 0.000 0.000 0.000) 0.000 3.948 ( 0.000 0.000 0.000) 0.000 4.042 ( 0.000 0.000 0.000) 0.000 4.161 ( 0.000 0.000 0.000) 0.000 4.182 ( 0.000 0.000 0.000) 0.000 4.222 ( 0.000 0.000 0.000) 0.000 4.232 ( 0.000 0.000 0.000) 0.000 4.333 ( 0.000 0.000 0.000) 0.000 4.760 ( 0.000 0.000 0.000) 0.000 4.785 ( 0.000 0.000 0.000) 0.000 4.799 ( 0.000 0.000 0.000) 0.000 4.848 ( 0.000 0.000 0.000) 0.000 5.126 ( 0.000 0.000 0.000) 0.000 5.144 ( 0.000 0.000 0.000) 0.000 5.608 ( 0.000 0.000 0.000) 0.000 5.629 ( 0.000 0.000 0.000) 0.000 5.698 ( 0.000 0.000 0.000) 0.000 5.961 ( 0.000 0.000 0.000) 0.000 6.115 ( 0.000 0.000 0.000) 0.000 6.320 ( 0.000 0.000 0.000) 0.000 11.078 ( 0.000 0.000 0.000) 0.000 11.159 ( 0.000 0.000 0.000) 0.000 11.280 ( 0.000 0.000 0.000) 0.000 11.309 ( 0.000 0.000 0.000) 0.000 11.359 ( 0.000 0.000 0.000) 0.000 11.407 ( 0.000 0.000 0.000) 0.000 12.134 ( 0.000 0.000 0.000) 0.000 12.160 ( 0.000 0.000 0.000) 0.000 12.235 ( 0.000 0.000 0.000) 0.000 12.251 ( 0.000 0.000 0.000) 0.000 13.435 ( 0.000 0.000 0.000) 0.000 13.703 ( 0.000 0.000 0.000) 0.000 13.746 ( 0.000 0.000 0.000) 0.000 13.771 ( 0.000 0.000 0.000) 0.000 13.887 ( 0.000 0.000 0.000) 0.000 14.000 ( 0.000 0.000 0.000) 0.000 14.209 ( 0.000 0.000 0.000) 0.000 14.485 ( 0.000 0.000 0.000) 0.000 16.501 ( 0.000 0.000 0.000) 0.000 16.704 ( 0.000 0.000 0.000) 0.000 16.925 ( 0.000 0.000 0.000) 0.000 17.567 ( 0.000 0.000 0.000) 0.000 18.324 ( 0.000 0.000 0.000) 0.000 18.382 ( 0.000 0.000 0.000) 0.000 ======================= Grid point 1 (2/36) ======================= q-point: ( 0.14 0.00 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 2.32e-04 2.32e-04 2.32e-04 2.32e-04 2.32e-04 2.32e-04 2.32e-04 2.32e-04 2.32e-04 2.32e-04 2.32e-04 2.32e-04 2.32e-04 2.32e-04 2.32e-04 2.32e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 Number of triplets: 36 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.292 ( 14.662 0.000 0.000) 14.662 0.358 ( 18.353 0.000 0.000) 18.353 0.722 ( 35.800 0.000 0.000) 35.800 1.060 ( 1.611 0.000 0.000) 1.611 1.186 ( 1.053 0.000 0.000) 1.053 1.351 ( 1.768 0.000 0.000) 1.768 1.378 ( 4.621 0.000 0.000) 4.621 1.434 ( 1.695 0.000 0.000) 1.695 1.540 ( 3.166 0.000 0.000) 3.166 1.627 ( 4.337 0.000 0.000) 4.337 1.637 ( -0.821 0.000 0.000) 0.821 1.731 ( 4.674 0.000 0.000) 4.674 1.752 ( 5.556 0.000 0.000) 5.556 1.764 ( -0.986 0.000 0.000) 0.986 1.822 ( -3.619 0.000 0.000) 3.619 1.872 ( -2.553 0.000 0.000) 2.553 1.879 ( -1.482 0.000 0.000) 1.482 2.084 ( -1.928 0.000 0.000) 1.928 2.157 ( 2.726 0.000 0.000) 2.726 2.231 ( 2.128 0.000 0.000) 2.128 2.282 ( 3.890 0.000 0.000) 3.890 2.336 ( -2.522 0.000 0.000) 2.522 2.344 ( -2.342 0.000 0.000) 2.342 2.374 ( -2.249 0.000 0.000) 2.249 2.432 ( 2.109 0.000 0.000) 2.109 2.462 ( -5.528 0.000 0.000) 5.528 2.528 ( 2.172 0.000 0.000) 2.172 2.528 ( -1.937 0.000 0.000) 1.937 2.532 ( -1.977 0.000 0.000) 1.977 2.548 ( 0.667 0.000 0.000) 0.667 2.580 ( -5.942 0.000 0.000) 5.942 2.647 ( -0.522 0.000 0.000) 0.522 2.737 ( 1.035 0.000 0.000) 1.035 2.779 ( 1.707 0.000 0.000) 1.707 2.818 ( 0.853 0.000 0.000) 0.853 2.818 ( 3.439 0.000 0.000) 3.439 2.824 ( 1.595 0.000 0.000) 1.595 2.831 ( -2.678 0.000 0.000) 2.678 2.831 ( 0.966 0.000 0.000) 0.966 2.871 ( -0.393 0.000 0.000) 0.393 2.917 ( -3.669 0.000 0.000) 3.669 2.955 ( 2.910 0.000 0.000) 2.910 2.956 ( -1.196 0.000 0.000) 1.196 3.067 ( 2.286 0.000 0.000) 2.286 3.083 ( 0.705 0.000 0.000) 0.705 3.095 ( 2.378 0.000 0.000) 2.378 3.138 ( 0.114 0.000 0.000) 0.114 3.155 ( 3.357 0.000 0.000) 3.357 3.157 ( -3.781 0.000 0.000) 3.781 3.183 ( -2.385 0.000 0.000) 2.385 3.262 ( -3.922 0.000 0.000) 3.922 3.283 ( 0.323 0.000 0.000) 0.323 3.293 ( 2.977 0.000 0.000) 2.977 3.317 ( -1.162 0.000 0.000) 1.162 3.437 ( 0.259 0.000 0.000) 0.259 3.445 ( 0.157 0.000 0.000) 0.157 3.452 ( -3.934 0.000 0.000) 3.934 3.542 ( 0.735 0.000 0.000) 0.735 3.551 ( 7.885 0.000 0.000) 7.885 3.570 ( -8.266 0.000 0.000) 8.266 3.626 ( -0.018 0.000 0.000) 0.018 3.670 ( 0.069 0.000 0.000) 0.069 3.746 ( 0.548 0.000 0.000) 0.548 3.794 ( 0.763 0.000 0.000) 0.763 3.869 ( -3.626 0.000 0.000) 3.626 4.041 ( 4.729 0.000 0.000) 4.729 4.145 ( -0.792 0.000 0.000) 0.792 4.175 ( 0.898 0.000 0.000) 0.898 4.197 ( -1.236 0.000 0.000) 1.236 4.294 ( 4.242 0.000 0.000) 4.242 4.344 ( 0.918 0.000 0.000) 0.918 4.407 ( 1.410 0.000 0.000) 1.410 4.749 ( -3.267 0.000 0.000) 3.267 4.757 ( -0.210 0.000 0.000) 0.210 4.776 ( -2.425 0.000 0.000) 2.425 4.875 ( 2.555 0.000 0.000) 2.555 5.085 ( -3.965 0.000 0.000) 3.965 5.126 ( -1.809 0.000 0.000) 1.809 5.604 ( -0.378 0.000 0.000) 0.378 5.621 ( -0.732 0.000 0.000) 0.732 5.714 ( 1.304 0.000 0.000) 1.304 5.949 ( -1.236 0.000 0.000) 1.236 6.120 ( 0.609 0.000 0.000) 0.609 6.307 ( -1.238 0.000 0.000) 1.238 11.084 ( 0.740 0.000 0.000) 0.740 11.160 ( 0.113 0.000 0.000) 0.113 11.262 ( -1.709 0.000 0.000) 1.709 11.288 ( -2.043 0.000 0.000) 2.043 11.366 ( 0.550 0.000 0.000) 0.550 11.405 ( -0.229 0.000 0.000) 0.229 12.132 ( -0.211 0.000 0.000) 0.211 12.156 ( -0.420 0.000 0.000) 0.420 12.294 ( 5.469 0.000 0.000) 5.469 12.312 ( 5.680 0.000 0.000) 5.680 13.427 ( -0.504 0.000 0.000) 0.504 13.659 ( 0.173 0.000 0.000) 0.173 13.784 ( 1.155 0.000 0.000) 1.155 13.960 ( 16.258 0.000 0.000) 16.258 14.010 ( 1.013 0.000 0.000) 1.013 14.201 ( -0.870 0.000 0.000) 0.870 14.273 ( -10.658 0.000 0.000) 10.658 15.426 ( -4.209 0.000 0.000) 4.209 16.479 ( -2.086 0.000 0.000) 2.086 16.656 ( -4.536 0.000 0.000) 4.536 16.932 ( 0.832 0.000 0.000) 0.832 17.497 ( -6.647 0.000 0.000) 6.647 18.344 ( 1.953 0.000 0.000) 1.953 18.403 ( 1.873 0.000 0.000) 1.873 ======================= Grid point 2 (3/36) ======================= q-point: ( 0.29 0.00 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 2.32e-04 2.32e-04 2.32e-04 2.32e-04 2.32e-04 2.32e-04 2.32e-04 2.32e-04 2.32e-04 2.32e-04 2.32e-04 2.32e-04 2.32e-04 2.32e-04 2.32e-04 2.32e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 Number of triplets: 36 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.567 ( 13.320 0.000 0.000) 13.320 0.716 ( 18.177 0.000 0.000) 18.177 1.069 ( -1.586 0.000 0.000) 1.586 1.215 ( 1.941 0.000 0.000) 1.941 1.356 ( -0.920 0.000 0.000) 0.920 1.368 ( 28.360 0.000 0.000) 28.360 1.493 ( 6.569 0.000 0.000) 6.569 1.506 ( 4.521 0.000 0.000) 4.521 1.607 ( 2.921 0.000 0.000) 2.921 1.627 ( -0.219 0.000 0.000) 0.219 1.681 ( -8.737 0.000 0.000) 8.737 1.737 ( 4.076 0.000 0.000) 4.076 1.755 ( 3.342 0.000 0.000) 3.342 1.828 ( 3.171 0.000 0.000) 3.171 1.842 ( 0.469 0.000 0.000) 0.469 1.845 ( -1.989 0.000 0.000) 1.989 1.871 ( 5.092 0.000 0.000) 5.092 2.068 ( 0.776 0.000 0.000) 0.776 2.197 ( 1.721 0.000 0.000) 1.721 2.247 ( -1.827 0.000 0.000) 1.827 2.273 ( -5.089 0.000 0.000) 5.089 2.285 ( -5.323 0.000 0.000) 5.323 2.327 ( -4.222 0.000 0.000) 4.222 2.343 ( 3.243 0.000 0.000) 3.243 2.407 ( 4.752 0.000 0.000) 4.752 2.443 ( -2.673 0.000 0.000) 2.673 2.473 ( -3.458 0.000 0.000) 3.458 2.510 ( 1.422 0.000 0.000) 1.422 2.525 ( -2.655 0.000 0.000) 2.655 2.540 ( 2.200 0.000 0.000) 2.200 2.563 ( 0.480 0.000 0.000) 0.480 2.638 ( -0.020 0.000 0.000) 0.020 2.736 ( -0.019 0.000 0.000) 0.019 2.775 ( -2.775 0.000 0.000) 2.775 2.820 ( 1.482 0.000 0.000) 1.482 2.821 ( 1.244 0.000 0.000) 1.244 2.828 ( -4.657 0.000 0.000) 4.657 2.853 ( 1.146 0.000 0.000) 1.146 2.857 ( -1.935 0.000 0.000) 1.935 2.864 ( 2.148 0.000 0.000) 2.148 2.909 ( 3.143 0.000 0.000) 3.143 2.947 ( 0.525 0.000 0.000) 0.525 3.002 ( 1.333 0.000 0.000) 1.333 3.035 ( -3.469 0.000 0.000) 3.469 3.068 ( -3.230 0.000 0.000) 3.230 3.125 ( -2.114 0.000 0.000) 2.114 3.145 ( 3.695 0.000 0.000) 3.695 3.156 ( 3.272 0.000 0.000) 3.272 3.170 ( 1.527 0.000 0.000) 1.527 3.179 ( -3.240 0.000 0.000) 3.240 3.255 ( 3.785 0.000 0.000) 3.785 3.292 ( 0.923 0.000 0.000) 0.923 3.334 ( 3.716 0.000 0.000) 3.716 3.354 ( -0.747 0.000 0.000) 0.747 3.389 ( -4.450 0.000 0.000) 4.450 3.399 ( -1.586 0.000 0.000) 1.586 3.437 ( -1.155 0.000 0.000) 1.155 3.450 ( 1.097 0.000 0.000) 1.097 3.538 ( -1.478 0.000 0.000) 1.478 3.614 ( -1.500 0.000 0.000) 1.500 3.653 ( -1.816 0.000 0.000) 1.816 3.727 ( -2.169 0.000 0.000) 2.169 3.727 ( 9.750 0.000 0.000) 9.750 3.733 ( -5.506 0.000 0.000) 5.506 3.829 ( -2.555 0.000 0.000) 2.555 4.106 ( 1.838 0.000 0.000) 1.838 4.171 ( -1.924 0.000 0.000) 1.924 4.174 ( -1.103 0.000 0.000) 1.103 4.180 ( 4.741 0.000 0.000) 4.741 4.367 ( 2.525 0.000 0.000) 2.525 4.385 ( 3.961 0.000 0.000) 3.961 4.446 ( 2.214 0.000 0.000) 2.214 4.666 ( -5.226 0.000 0.000) 5.226 4.712 ( -3.780 0.000 0.000) 3.780 4.760 ( 0.793 0.000 0.000) 0.793 4.936 ( 3.340 0.000 0.000) 3.340 4.985 ( -5.852 0.000 0.000) 5.852 5.081 ( -2.485 0.000 0.000) 2.485 5.594 ( -0.524 0.000 0.000) 0.524 5.603 ( -0.965 0.000 0.000) 0.965 5.749 ( 2.277 0.000 0.000) 2.277 5.914 ( -2.346 0.000 0.000) 2.346 6.141 ( 1.496 0.000 0.000) 1.496 6.273 ( -2.153 0.000 0.000) 2.153 11.108 ( 1.601 0.000 0.000) 1.601 11.163 ( 0.112 0.000 0.000) 0.112 11.223 ( -2.003 0.000 0.000) 2.003 11.240 ( -2.550 0.000 0.000) 2.550 11.376 ( 0.434 0.000 0.000) 0.434 11.399 ( -0.413 0.000 0.000) 0.413 12.128 ( -0.106 0.000 0.000) 0.106 12.146 ( -0.518 0.000 0.000) 0.518 12.419 ( 6.550 0.000 0.000) 6.550 12.439 ( 6.341 0.000 0.000) 6.341 13.433 ( 1.637 0.000 0.000) 1.637 13.700 ( 3.408 0.000 0.000) 3.408 13.805 ( 0.555 0.000 0.000) 0.555 14.007 ( -15.113 0.000 0.000) 15.113 14.041 ( 2.151 0.000 0.000) 2.151 14.176 ( -1.573 0.000 0.000) 1.573 14.332 ( 20.715 0.000 0.000) 20.715 15.297 ( -9.150 0.000 0.000) 9.150 16.432 ( -2.232 0.000 0.000) 2.232 16.547 ( -5.951 0.000 0.000) 5.951 16.964 ( 2.543 0.000 0.000) 2.543 17.336 ( -9.055 0.000 0.000) 9.055 18.392 ( 2.644 0.000 0.000) 2.644 18.440 ( 1.579 0.000 0.000) 1.579 ======================= Grid point 3 (4/36) ======================= q-point: ( 0.43 0.00 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 2.32e-04 2.32e-04 2.32e-04 2.32e-04 2.32e-04 2.32e-04 2.32e-04 2.32e-04 2.32e-04 2.32e-04 2.32e-04 2.32e-04 2.32e-04 2.32e-04 2.32e-04 2.32e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 Number of triplets: 36 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.806 ( 10.898 0.000 0.000) 10.898 0.984 ( -6.986 0.000 0.000) 6.986 1.065 ( 17.432 0.000 0.000) 17.432 1.263 ( 2.880 0.000 0.000) 2.880 1.321 ( -2.671 0.000 0.000) 2.671 1.388 ( -15.054 0.000 0.000) 15.054 1.585 ( 3.447 0.000 0.000) 3.447 1.603 ( 3.549 0.000 0.000) 3.549 1.629 ( 0.125 0.000 0.000) 0.125 1.630 ( -0.773 0.000 0.000) 0.773 1.762 ( 1.766 0.000 0.000) 1.766 1.803 ( -2.210 0.000 0.000) 2.210 1.862 ( 13.423 0.000 0.000) 13.423 1.864 ( 1.148 0.000 0.000) 1.148 1.869 ( 1.355 0.000 0.000) 1.355 1.920 ( 9.737 0.000 0.000) 9.737 1.929 ( 1.013 0.000 0.000) 1.013 2.113 ( -9.685 0.000 0.000) 9.685 2.114 ( 3.509 0.000 0.000) 3.509 2.188 ( -3.841 0.000 0.000) 3.841 2.201 ( 0.722 0.000 0.000) 0.722 2.247 ( 2.045 0.000 0.000) 2.045 2.321 ( 1.402 0.000 0.000) 1.402 2.372 ( -3.587 0.000 0.000) 3.587 2.390 ( -2.214 0.000 0.000) 2.214 2.405 ( -2.031 0.000 0.000) 2.031 2.457 ( 1.093 0.000 0.000) 1.093 2.512 ( 0.709 0.000 0.000) 0.709 2.549 ( 1.874 0.000 0.000) 1.874 2.563 ( 1.628 0.000 0.000) 1.628 2.572 ( -0.021 0.000 0.000) 0.021 2.674 ( 4.169 0.000 0.000) 4.169 2.677 ( -7.864 0.000 0.000) 7.864 2.744 ( 0.045 0.000 0.000) 0.045 2.751 ( -1.310 0.000 0.000) 1.310 2.770 ( -4.685 0.000 0.000) 4.685 2.875 ( 1.063 0.000 0.000) 1.063 2.882 ( 6.162 0.000 0.000) 6.162 2.884 ( 2.543 0.000 0.000) 2.543 2.889 ( -0.021 0.000 0.000) 0.021 2.926 ( -1.235 0.000 0.000) 1.235 2.981 ( 2.692 0.000 0.000) 2.692 2.993 ( -2.652 0.000 0.000) 2.652 2.998 ( 0.142 0.000 0.000) 0.142 3.020 ( -1.627 0.000 0.000) 1.627 3.062 ( -5.032 0.000 0.000) 5.032 3.131 ( -0.550 0.000 0.000) 0.550 3.164 ( -3.928 0.000 0.000) 3.928 3.217 ( 3.209 0.000 0.000) 3.209 3.229 ( 2.245 0.000 0.000) 2.245 3.238 ( -0.712 0.000 0.000) 0.712 3.265 ( -1.513 0.000 0.000) 1.513 3.332 ( 3.166 0.000 0.000) 3.166 3.396 ( -2.811 0.000 0.000) 2.811 3.418 ( 2.920 0.000 0.000) 2.920 3.448 ( -1.297 0.000 0.000) 1.297 3.453 ( 6.456 0.000 0.000) 6.456 3.469 ( 4.451 0.000 0.000) 4.451 3.526 ( 0.505 0.000 0.000) 0.505 3.560 ( -4.154 0.000 0.000) 4.154 3.610 ( -2.185 0.000 0.000) 2.185 3.623 ( -5.090 0.000 0.000) 5.090 3.693 ( -0.053 0.000 0.000) 0.053 3.747 ( -4.738 0.000 0.000) 4.738 3.920 ( 9.637 0.000 0.000) 9.637 4.086 ( -6.761 0.000 0.000) 6.761 4.137 ( 1.237 0.000 0.000) 1.237 4.155 ( -0.805 0.000 0.000) 0.805 4.288 ( 5.666 0.000 0.000) 5.666 4.373 ( -2.209 0.000 0.000) 2.209 4.486 ( 3.223 0.000 0.000) 3.223 4.502 ( 6.236 0.000 0.000) 6.236 4.559 ( -4.990 0.000 0.000) 4.990 4.626 ( -5.391 0.000 0.000) 5.391 4.795 ( 2.934 0.000 0.000) 2.934 4.874 ( -5.062 0.000 0.000) 5.062 4.994 ( 2.475 0.000 0.000) 2.475 5.036 ( -2.071 0.000 0.000) 2.071 5.586 ( -0.221 0.000 0.000) 0.221 5.588 ( -0.475 0.000 0.000) 0.475 5.801 ( 2.942 0.000 0.000) 2.942 5.860 ( -3.023 0.000 0.000) 3.023 6.178 ( 2.297 0.000 0.000) 2.297 6.227 ( -2.539 0.000 0.000) 2.539 11.140 ( 1.490 0.000 0.000) 1.490 11.160 ( -0.499 0.000 0.000) 0.499 11.194 ( -0.747 0.000 0.000) 0.747 11.200 ( -1.316 0.000 0.000) 1.316 11.383 ( 0.333 0.000 0.000) 0.333 11.390 ( -0.409 0.000 0.000) 0.409 12.129 ( 0.231 0.000 0.000) 0.231 12.136 ( -0.443 0.000 0.000) 0.443 12.520 ( 3.109 0.000 0.000) 3.109 12.528 ( 2.286 0.000 0.000) 2.286 13.512 ( 6.894 0.000 0.000) 6.894 13.705 ( -12.232 0.000 0.000) 12.232 13.770 ( 3.280 0.000 0.000) 3.280 13.818 ( -1.939 0.000 0.000) 1.939 14.090 ( 2.675 0.000 0.000) 2.675 14.139 ( -2.256 0.000 0.000) 2.256 14.731 ( 19.265 0.000 0.000) 19.265 15.065 ( -14.602 0.000 0.000) 14.602 16.409 ( 0.180 0.000 0.000) 0.180 16.447 ( -3.798 0.000 0.000) 3.798 17.038 ( 5.180 0.000 0.000) 5.180 17.167 ( -7.880 0.000 0.000) 7.880 18.437 ( 1.795 0.000 0.000) 1.795 18.456 ( -0.044 0.000 0.000) 0.044 ======================= Grid point 7 (5/36) ======================= q-point: ( 0.00 0.25 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 2.32e-04 2.32e-04 2.32e-04 2.32e-04 2.32e-04 2.32e-04 2.32e-04 2.32e-04 2.32e-04 2.32e-04 2.32e-04 2.32e-04 2.32e-04 2.32e-04 2.32e-04 2.32e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 Number of triplets: 24 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.326 ( 0.000 15.886 0.000) 15.886 0.383 ( 0.000 17.795 0.000) 17.795 0.854 ( 0.000 33.771 0.000) 33.771 1.058 ( 0.000 -14.561 0.000) 14.561 1.129 ( 0.000 -12.989 0.000) 12.989 1.282 ( 0.000 11.656 0.000) 11.656 1.420 ( 0.000 8.193 0.000) 8.193 1.470 ( 0.000 8.353 0.000) 8.353 1.513 ( 0.000 -1.727 0.000) 1.727 1.520 ( 0.000 -3.004 0.000) 3.004 1.774 ( 0.000 3.819 0.000) 3.819 1.776 ( 0.000 4.944 0.000) 4.944 1.786 ( 0.000 0.787 0.000) 0.787 1.807 ( 0.000 8.329 0.000) 8.329 1.850 ( 0.000 3.260 0.000) 3.260 1.990 ( 0.000 3.186 0.000) 3.186 2.000 ( 0.000 6.880 0.000) 6.880 2.062 ( 0.000 -7.077 0.000) 7.077 2.080 ( 0.000 2.707 0.000) 2.707 2.113 ( 0.000 -0.088 0.000) 0.088 2.283 ( 0.000 -5.329 0.000) 5.329 2.285 ( 0.000 -10.439 0.000) 10.439 2.314 ( 0.000 -9.424 0.000) 9.424 2.347 ( 0.000 -4.143 0.000) 4.143 2.379 ( 0.000 -0.817 0.000) 0.817 2.427 ( 0.000 0.321 0.000) 0.321 2.443 ( 0.000 -4.927 0.000) 4.927 2.522 ( 0.000 -2.972 0.000) 2.972 2.528 ( 0.000 0.958 0.000) 0.958 2.604 ( 0.000 3.930 0.000) 3.930 2.621 ( 0.000 -8.692 0.000) 8.692 2.625 ( 0.000 -0.562 0.000) 0.562 2.722 ( 0.000 -1.977 0.000) 1.977 2.726 ( 0.000 -3.109 0.000) 3.109 2.750 ( 0.000 -1.285 0.000) 1.285 2.771 ( 0.000 3.852 0.000) 3.852 2.817 ( 0.000 -5.503 0.000) 5.503 2.873 ( 0.000 1.855 0.000) 1.855 2.896 ( 0.000 -2.599 0.000) 2.599 2.951 ( 0.000 -0.098 0.000) 0.098 2.951 ( 0.000 3.108 0.000) 3.108 2.985 ( 0.000 0.588 0.000) 0.588 3.001 ( 0.000 0.911 0.000) 0.911 3.020 ( 0.000 -2.749 0.000) 2.749 3.055 ( 0.000 -5.265 0.000) 5.265 3.154 ( 0.000 6.309 0.000) 6.309 3.170 ( 0.000 3.793 0.000) 3.793 3.177 ( 0.000 3.766 0.000) 3.766 3.202 ( 0.000 -3.799 0.000) 3.799 3.239 ( 0.000 -0.462 0.000) 0.462 3.258 ( 0.000 2.739 0.000) 2.739 3.260 ( 0.000 0.778 0.000) 0.778 3.366 ( 0.000 2.125 0.000) 2.125 3.391 ( 0.000 4.469 0.000) 4.469 3.406 ( 0.000 -1.960 0.000) 1.960 3.466 ( 0.000 2.819 0.000) 2.819 3.477 ( 0.000 1.695 0.000) 1.695 3.488 ( 0.000 -0.952 0.000) 0.952 3.507 ( 0.000 6.388 0.000) 6.388 3.675 ( 0.000 0.891 0.000) 0.891 3.695 ( 0.000 -0.185 0.000) 0.185 3.747 ( 0.000 5.223 0.000) 5.223 3.749 ( 0.000 -1.334 0.000) 1.334 3.785 ( 0.000 0.407 0.000) 0.407 3.896 ( 0.000 -4.542 0.000) 4.542 3.927 ( 0.000 -2.198 0.000) 2.198 3.975 ( 0.000 -7.594 0.000) 7.594 4.078 ( 0.000 2.791 0.000) 2.791 4.151 ( 0.000 -7.485 0.000) 7.485 4.282 ( 0.000 4.922 0.000) 4.922 4.291 ( 0.000 -4.116 0.000) 4.116 4.322 ( 0.000 5.738 0.000) 5.738 4.577 ( 0.000 -9.033 0.000) 9.033 4.629 ( 0.000 -12.179 0.000) 12.179 4.804 ( 0.000 0.583 0.000) 0.583 4.847 ( 0.000 0.054 0.000) 0.054 5.249 ( 0.000 8.027 0.000) 8.027 5.320 ( 0.000 10.755 0.000) 10.755 5.555 ( 0.000 -4.522 0.000) 4.522 5.596 ( 0.000 -2.576 0.000) 2.576 5.781 ( 0.000 6.377 0.000) 6.377 6.019 ( 0.000 4.850 0.000) 4.850 6.065 ( 0.000 -4.460 0.000) 4.460 6.267 ( 0.000 -4.542 0.000) 4.542 11.173 ( 0.000 8.049 0.000) 8.049 11.244 ( 0.000 6.535 0.000) 6.535 11.367 ( 0.000 5.538 0.000) 5.538 11.372 ( 0.000 8.985 0.000) 8.985 11.443 ( 0.000 0.634 0.000) 0.634 11.485 ( 0.000 -4.279 0.000) 4.279 11.912 ( 0.000 -15.730 0.000) 15.730 11.995 ( 0.000 -13.513 0.000) 13.513 12.433 ( 0.000 18.131 0.000) 18.131 12.931 ( 0.000 18.625 0.000) 18.625 13.304 ( 0.000 -12.255 0.000) 12.255 13.705 ( 0.000 0.287 0.000) 0.287 13.735 ( 0.000 -0.851 0.000) 0.851 13.755 ( 0.000 -12.391 0.000) 12.391 13.848 ( 0.000 6.903 0.000) 6.903 14.327 ( 0.000 -12.439 0.000) 12.439 14.443 ( 0.000 20.639 0.000) 20.639 15.828 ( 0.000 11.013 0.000) 11.013 15.850 ( 0.000 -38.553 0.000) 38.553 16.507 ( 0.000 -15.331 0.000) 15.331 17.445 ( 0.000 27.064 0.000) 27.064 17.762 ( 0.000 14.613 0.000) 14.613 18.229 ( 0.000 -8.884 0.000) 8.884 18.304 ( 0.000 -7.145 0.000) 7.145 ======================= Grid point 8 (6/36) ======================= q-point: ( 0.14 0.25 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 2.32e-04 2.32e-04 2.32e-04 2.32e-04 2.32e-04 2.32e-04 2.32e-04 2.32e-04 2.32e-04 2.32e-04 2.32e-04 2.32e-04 2.32e-04 2.32e-04 2.32e-04 2.32e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 Number of triplets: 42 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.516 ( 11.839 12.442 0.000) 17.174 0.659 ( 19.819 10.280 0.000) 22.326 0.978 ( 14.286 25.227 0.000) 28.991 1.110 ( 5.710 -8.155 0.000) 9.956 1.155 ( 2.594 -12.489 0.000) 12.755 1.292 ( 0.867 12.921 0.000) 12.950 1.447 ( -0.726 5.026 0.000) 5.078 1.456 ( 3.329 5.855 0.000) 6.735 1.566 ( 3.640 1.377 0.000) 3.891 1.569 ( 4.886 -1.557 0.000) 5.128 1.756 ( -2.609 2.282 0.000) 3.466 1.764 ( 0.854 3.444 0.000) 3.548 1.784 ( -1.996 4.319 0.000) 4.758 1.824 ( 1.810 2.739 0.000) 3.283 1.862 ( 0.196 5.839 0.000) 5.842 1.964 ( -3.538 7.510 0.000) 8.301 1.991 ( -0.505 7.131 0.000) 7.148 2.021 ( 1.074 -2.862 0.000) 3.057 2.082 ( 2.306 -8.326 0.000) 8.639 2.211 ( 5.231 2.653 0.000) 5.866 2.250 ( -2.847 -5.307 0.000) 6.022 2.259 ( -3.088 -6.257 0.000) 6.977 2.322 ( 0.296 -9.384 0.000) 9.388 2.350 ( 1.887 -8.181 0.000) 8.395 2.406 ( 0.560 1.814 0.000) 1.898 2.414 ( -0.519 0.826 0.000) 0.975 2.470 ( 1.242 -4.814 0.000) 4.972 2.492 ( -2.849 -3.854 0.000) 4.793 2.515 ( -0.348 -0.233 0.000) 0.419 2.601 ( -0.420 4.003 0.000) 4.025 2.612 ( -0.192 -6.310 0.000) 6.313 2.619 ( -0.851 -1.054 0.000) 1.354 2.698 ( -1.881 -0.256 0.000) 1.898 2.701 ( -2.068 -3.168 0.000) 3.783 2.745 ( -0.119 -3.304 0.000) 3.307 2.822 ( 3.169 2.565 0.000) 4.077 2.826 ( -0.059 -3.916 0.000) 3.917 2.868 ( -0.107 2.138 0.000) 2.140 2.891 ( -2.972 2.856 0.000) 4.121 2.929 ( -1.810 2.253 0.000) 2.890 2.943 ( -0.532 -1.700 0.000) 1.781 2.979 ( -0.700 5.665 0.000) 5.708 2.987 ( -0.322 0.532 0.000) 0.621 3.051 ( 2.301 -1.619 0.000) 2.813 3.062 ( 2.111 -2.868 0.000) 3.561 3.075 ( -1.577 0.541 0.000) 1.667 3.174 ( -0.154 4.130 0.000) 4.133 3.177 ( -0.542 -2.046 0.000) 2.116 3.195 ( -0.582 0.201 0.000) 0.616 3.200 ( -3.857 5.308 0.000) 6.561 3.248 ( 0.044 1.503 0.000) 1.504 3.305 ( 3.879 0.368 0.000) 3.896 3.318 ( -4.375 0.050 0.000) 4.376 3.344 ( -1.015 2.312 0.000) 2.525 3.411 ( -3.477 -0.206 0.000) 3.483 3.436 ( 0.580 0.982 0.000) 1.140 3.483 ( -2.282 0.923 0.000) 2.462 3.529 ( 3.569 -0.246 0.000) 3.577 3.554 ( 3.393 2.693 0.000) 4.332 3.624 ( -4.293 3.791 0.000) 5.727 3.689 ( -2.306 2.067 0.000) 3.097 3.690 ( 1.120 0.773 0.000) 1.361 3.764 ( -1.090 -2.613 0.000) 2.831 3.773 ( 1.006 3.765 0.000) 3.897 3.834 ( -5.053 -3.362 0.000) 6.070 3.975 ( 4.201 -3.195 0.000) 5.278 4.034 ( 4.529 -4.075 0.000) 6.093 4.174 ( 1.569 -6.594 0.000) 6.778 4.210 ( 4.830 -3.348 0.000) 5.877 4.286 ( 0.703 3.240 0.000) 3.315 4.315 ( 2.168 -2.032 0.000) 2.971 4.349 ( 3.146 2.672 0.000) 4.128 4.564 ( -1.416 -8.829 0.000) 8.942 4.645 ( 1.277 -11.975 0.000) 12.043 4.779 ( -2.410 0.647 0.000) 2.495 4.822 ( -2.434 -0.040 0.000) 2.434 5.240 ( -0.844 8.487 0.000) 8.529 5.296 ( -2.105 11.193 0.000) 11.389 5.552 ( -0.294 -4.483 0.000) 4.493 5.590 ( -0.681 -2.871 0.000) 2.951 5.788 ( 0.769 6.077 0.000) 6.126 6.007 ( -1.284 4.817 0.000) 4.985 6.066 ( 0.273 -4.551 0.000) 4.559 6.254 ( -1.280 -4.569 0.000) 4.745 11.179 ( 0.685 7.918 0.000) 7.948 11.242 ( -0.207 6.205 0.000) 6.208 11.347 ( -1.711 5.222 0.000) 5.495 11.359 ( -1.266 9.429 0.000) 9.513 11.436 ( -0.691 0.451 0.000) 0.826 11.459 ( -1.896 -0.232 0.000) 1.910 11.921 ( 0.810 -15.551 0.000) 15.572 11.992 ( -0.371 -13.588 0.000) 13.593 12.482 ( 4.610 17.293 0.000) 17.897 12.774 ( -7.505 27.320 0.000) 28.332 13.307 ( 0.354 -11.337 0.000) 11.342 13.694 ( 1.997 3.211 0.000) 3.781 13.789 ( 0.798 -9.915 0.000) 9.947 13.905 ( 13.414 -4.641 0.000) 14.194 13.925 ( 2.943 -0.198 0.000) 2.949 14.309 ( -0.980 -3.900 0.000) 4.021 14.436 ( -0.683 20.697 0.000) 20.708 15.544 ( -19.169 14.571 0.000) 24.079 15.838 ( -0.964 -38.301 0.000) 38.313 16.423 ( -8.409 -18.525 0.000) 20.344 17.447 ( 0.262 27.276 0.000) 27.278 17.725 ( -3.593 16.556 0.000) 16.942 18.246 ( 1.657 -9.161 0.000) 9.310 18.317 ( 1.249 -7.751 0.000) 7.851 ======================= Grid point 9 (7/36) ======================= q-point: ( 0.29 0.25 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 2.32e-04 2.32e-04 2.32e-04 2.32e-04 2.32e-04 2.32e-04 2.32e-04 2.32e-04 2.32e-04 2.32e-04 2.32e-04 2.32e-04 2.32e-04 2.32e-04 2.32e-04 2.32e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 Number of triplets: 42 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.788 ( 15.092 6.518 0.000) 16.440 0.924 ( 10.027 20.192 0.000) 22.545 1.221 ( 5.593 -0.618 0.000) 5.627 1.221 ( 3.793 -9.568 0.000) 10.293 1.302 ( -0.327 16.104 0.000) 16.108 1.394 ( 19.845 3.265 0.000) 20.112 1.465 ( 2.808 -0.275 0.000) 2.822 1.531 ( 3.957 2.476 0.000) 4.668 1.613 ( 0.706 1.285 0.000) 1.466 1.664 ( -0.042 -1.407 0.000) 1.408 1.713 ( 2.176 3.905 0.000) 4.471 1.729 ( -2.383 6.197 0.000) 6.640 1.787 ( -0.051 3.226 0.000) 3.226 1.841 ( -2.304 3.688 0.000) 4.349 1.844 ( 3.623 -0.342 0.000) 3.639 1.952 ( 2.042 4.850 0.000) 5.262 1.992 ( 0.594 5.908 0.000) 5.938 2.079 ( 3.512 0.146 0.000) 3.515 2.110 ( -1.344 -8.220 0.000) 8.329 2.195 ( -2.387 -3.362 0.000) 4.123 2.198 ( -1.980 -2.612 0.000) 3.277 2.301 ( 3.443 0.477 0.000) 3.476 2.333 ( -0.353 -5.178 0.000) 5.190 2.347 ( -1.792 1.828 0.000) 2.560 2.400 ( -3.720 -2.205 0.000) 4.324 2.417 ( 4.865 -7.955 0.000) 9.325 2.452 ( -0.010 -1.644 0.000) 1.644 2.457 ( -2.729 -2.250 0.000) 3.537 2.503 ( -2.323 -0.907 0.000) 2.494 2.577 ( -1.975 2.130 0.000) 2.905 2.601 ( 1.136 -0.948 0.000) 1.479 2.647 ( 3.800 -2.296 0.000) 4.440 2.662 ( -1.791 -2.703 0.000) 3.242 2.690 ( 1.198 3.635 0.000) 3.827 2.755 ( 0.887 -4.699 0.000) 4.782 2.786 ( -4.327 -4.559 0.000) 6.286 2.831 ( -1.022 1.622 0.000) 1.917 2.847 ( -1.854 2.856 0.000) 3.405 2.880 ( 0.975 3.145 0.000) 3.293 2.883 ( -2.645 1.074 0.000) 2.855 2.955 ( -1.829 -1.364 0.000) 2.282 2.955 ( -2.145 2.134 0.000) 3.026 2.972 ( 2.856 -1.910 0.000) 3.436 3.072 ( 0.331 -3.969 0.000) 3.983 3.076 ( 0.615 -1.478 0.000) 1.601 3.112 ( 1.884 3.104 0.000) 3.631 3.156 ( -1.190 -0.616 0.000) 1.340 3.173 ( 0.265 1.243 0.000) 1.271 3.196 ( 1.424 2.007 0.000) 2.461 3.221 ( 3.498 1.099 0.000) 3.667 3.246 ( 0.205 -0.401 0.000) 0.451 3.264 ( -0.436 3.050 0.000) 3.081 3.320 ( -4.350 1.188 0.000) 4.509 3.350 ( 0.317 -2.028 0.000) 2.052 3.376 ( -1.109 2.010 0.000) 2.296 3.420 ( 0.655 -0.072 0.000) 0.659 3.422 ( -1.323 -0.468 0.000) 1.404 3.525 ( -2.464 3.402 0.000) 4.201 3.606 ( 1.205 1.905 0.000) 2.254 3.616 ( 1.587 -0.851 0.000) 1.801 3.647 ( -2.398 -1.006 0.000) 2.600 3.715 ( -4.653 1.384 0.000) 4.855 3.722 ( 1.537 1.858 0.000) 2.411 3.764 ( -1.573 -3.208 0.000) 3.573 3.792 ( 2.592 4.216 0.000) 4.949 4.066 ( 4.740 -1.527 0.000) 4.979 4.113 ( 2.096 -3.652 0.000) 4.211 4.187 ( -0.196 -2.316 0.000) 2.324 4.232 ( 0.108 0.985 0.000) 0.991 4.314 ( 1.824 -2.147 0.000) 2.817 4.372 ( 3.315 -3.133 0.000) 4.561 4.419 ( 3.531 0.790 0.000) 3.619 4.522 ( -2.798 -8.242 0.000) 8.704 4.663 ( 0.331 -11.154 0.000) 11.159 4.718 ( -3.737 0.584 0.000) 3.782 4.759 ( -3.655 -0.773 0.000) 3.736 5.223 ( -0.730 9.607 0.000) 9.635 5.255 ( -1.823 11.843 0.000) 11.982 5.546 ( -0.266 -4.281 0.000) 4.290 5.572 ( -1.023 -3.124 0.000) 3.287 5.812 ( 1.755 5.386 0.000) 5.665 5.970 ( -2.419 4.749 0.000) 5.330 6.082 ( 1.393 -4.909 0.000) 5.103 6.219 ( -2.250 -4.670 0.000) 5.184 11.199 ( 1.179 7.215 0.000) 7.311 11.235 ( -0.444 5.392 0.000) 5.410 11.311 ( -1.737 6.235 0.000) 6.472 11.329 ( -1.566 10.215 0.000) 10.335 11.421 ( -0.766 0.149 0.000) 0.780 11.428 ( -1.203 1.592 0.000) 1.995 11.938 ( 0.815 -14.996 0.000) 15.018 11.981 ( -0.705 -13.776 0.000) 13.794 12.591 ( 5.920 15.641 0.000) 16.724 12.717 ( 0.153 22.537 0.000) 22.537 13.326 ( 1.949 -10.041 0.000) 10.228 13.729 ( -7.652 -16.732 0.000) 18.399 13.770 ( 5.037 6.526 0.000) 8.244 13.935 ( 0.105 8.551 0.000) 8.552 14.214 ( 16.493 -9.492 0.000) 19.029 14.309 ( 0.894 9.319 0.000) 9.362 14.427 ( 0.632 21.227 0.000) 21.236 15.221 ( -14.607 2.450 0.000) 14.812 15.827 ( 0.274 -37.282 0.000) 37.283 16.214 ( -11.788 -24.791 0.000) 27.451 17.459 ( 1.030 27.483 0.000) 27.502 17.639 ( -4.748 20.668 0.000) 21.206 18.287 ( 2.305 -9.753 0.000) 10.021 18.342 ( 0.968 -8.986 0.000) 9.038 ======================= Grid point 10 (8/36) ======================= q-point: ( 0.43 0.25 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 2.32e-04 2.32e-04 2.32e-04 2.32e-04 2.32e-04 2.32e-04 2.32e-04 2.32e-04 2.32e-04 2.32e-04 2.32e-04 2.32e-04 2.32e-04 2.32e-04 2.32e-04 2.32e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 Number of triplets: 42 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.079 ( 13.563 2.588 0.000) 13.808 1.102 ( 7.998 19.509 0.000) 21.085 1.249 ( -3.885 14.878 0.000) 15.377 1.267 ( -1.264 0.522 0.000) 1.367 1.300 ( 2.994 1.233 0.000) 3.238 1.415 ( -9.388 2.674 0.000) 9.761 1.544 ( 3.873 -3.945 0.000) 5.528 1.595 ( 0.526 -0.767 0.000) 0.930 1.620 ( 0.023 -0.044 0.000) 0.050 1.664 ( -1.484 2.370 0.000) 2.797 1.750 ( 1.338 4.110 0.000) 4.323 1.790 ( -2.497 2.916 0.000) 3.839 1.827 ( 8.202 0.013 0.000) 8.202 1.840 ( 3.563 -1.705 0.000) 3.950 1.953 ( 5.937 0.691 0.000) 5.977 2.016 ( 2.542 3.242 0.000) 4.120 2.023 ( 5.026 0.716 0.000) 5.077 2.051 ( -3.135 -3.079 0.000) 4.394 2.093 ( -1.983 2.686 0.000) 3.339 2.127 ( -4.743 -2.292 0.000) 5.267 2.221 ( 3.302 -2.912 0.000) 4.403 2.275 ( -2.562 1.965 0.000) 3.229 2.334 ( -2.199 -4.720 0.000) 5.207 2.334 ( 0.451 -0.442 0.000) 0.632 2.350 ( -1.369 5.217 0.000) 5.393 2.370 ( -5.229 -1.844 0.000) 5.545 2.470 ( 3.129 -5.193 0.000) 6.063 2.514 ( 1.234 -4.572 0.000) 4.736 2.521 ( 4.129 -4.418 0.000) 6.047 2.565 ( 3.410 5.145 0.000) 6.173 2.624 ( -3.714 -3.218 0.000) 4.914 2.647 ( -2.095 2.086 0.000) 2.956 2.657 ( 2.686 1.006 0.000) 2.868 2.680 ( -2.827 -6.321 0.000) 6.924 2.749 ( -2.351 -3.557 0.000) 4.264 2.765 ( -5.080 -1.268 0.000) 5.235 2.773 ( 3.937 0.098 0.000) 3.938 2.832 ( -2.398 0.885 0.000) 2.556 2.862 ( 4.331 -1.818 0.000) 4.697 2.886 ( -0.058 0.263 0.000) 0.269 2.922 ( -0.112 0.485 0.000) 0.497 2.956 ( 0.804 -0.467 0.000) 0.930 3.030 ( 1.597 0.508 0.000) 1.676 3.065 ( -1.945 0.079 0.000) 1.946 3.091 ( 1.238 2.190 0.000) 2.516 3.113 ( -1.678 3.927 0.000) 4.270 3.119 ( -0.766 -0.529 0.000) 0.931 3.171 ( -6.411 1.785 0.000) 6.655 3.208 ( 1.942 0.759 0.000) 2.085 3.236 ( -0.819 0.464 0.000) 0.941 3.241 ( 2.644 -0.222 0.000) 2.653 3.270 ( 0.112 -0.188 0.000) 0.218 3.295 ( 2.863 1.520 0.000) 3.242 3.348 ( -1.666 -1.192 0.000) 2.048 3.394 ( 1.853 -1.276 0.000) 2.250 3.405 ( -0.239 -1.250 0.000) 1.272 3.459 ( 2.758 -1.375 0.000) 3.082 3.528 ( 2.657 -0.050 0.000) 2.658 3.556 ( -5.651 -2.387 0.000) 6.134 3.591 ( -3.374 -3.253 0.000) 4.687 3.639 ( 1.980 2.397 0.000) 3.109 3.673 ( -0.013 7.379 0.000) 7.379 3.717 ( -1.199 5.366 0.000) 5.498 3.720 ( -2.529 1.555 0.000) 2.969 3.909 ( 7.906 -0.285 0.000) 7.911 4.057 ( -6.395 -2.173 0.000) 6.754 4.143 ( 2.650 -0.380 0.000) 2.677 4.175 ( -0.980 -0.259 0.000) 1.014 4.288 ( 4.286 0.040 0.000) 4.287 4.337 ( -0.128 -2.955 0.000) 2.958 4.415 ( 1.273 -6.699 0.000) 6.819 4.458 ( -3.365 -7.521 0.000) 8.239 4.513 ( 6.108 1.227 0.000) 6.230 4.631 ( -5.348 0.461 0.000) 5.368 4.666 ( 0.382 -8.199 0.000) 8.208 4.694 ( -2.644 -3.639 0.000) 4.498 5.217 ( 0.192 10.788 0.000) 10.790 5.229 ( -0.913 11.654 0.000) 11.689 5.545 ( 0.176 -3.835 0.000) 3.839 5.554 ( -0.752 -3.368 0.000) 3.451 5.857 ( 2.766 4.886 0.000) 5.614 5.915 ( -3.048 4.730 0.000) 5.627 6.119 ( 2.379 -5.001 0.000) 5.538 6.170 ( -2.675 -4.851 0.000) 5.539 11.218 ( 0.634 5.599 0.000) 5.634 11.226 ( -0.399 4.928 0.000) 4.944 11.290 ( -0.158 8.655 0.000) 8.657 11.302 ( -1.151 10.117 0.000) 10.182 11.410 ( -0.254 0.318 0.000) 0.407 11.412 ( -0.446 1.001 0.000) 1.096 11.952 ( 0.682 -14.447 0.000) 14.463 11.966 ( -0.739 -14.091 0.000) 14.110 12.689 ( 3.606 15.072 0.000) 15.497 12.725 ( -0.228 17.153 0.000) 17.155 13.397 ( 5.628 -10.404 0.000) 11.829 13.547 ( -9.364 -13.547 0.000) 16.468 13.866 ( 4.307 9.197 0.000) 10.155 13.926 ( -1.662 10.413 0.000) 10.545 14.336 ( 1.662 13.646 0.000) 13.747 14.361 ( -0.310 11.203 0.000) 11.207 14.615 ( 16.766 -2.122 0.000) 16.900 14.934 ( -15.377 -4.458 0.000) 16.010 15.868 ( 4.319 -34.858 0.000) 35.125 16.002 ( -9.262 -30.645 0.000) 32.014 17.491 ( 2.375 26.767 0.000) 26.872 17.553 ( -3.887 24.459 0.000) 24.766 18.328 ( 1.708 -10.142 0.000) 10.285 18.349 ( -0.357 -9.909 0.000) 9.915 ======================= Grid point 14 (9/36) ======================= q-point: ( 0.00 -0.50 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 2.32e-04 2.32e-04 2.32e-04 2.32e-04 2.32e-04 2.32e-04 2.32e-04 2.32e-04 2.32e-04 2.32e-04 2.32e-04 2.32e-04 2.32e-04 2.32e-04 2.32e-04 2.32e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 Number of triplets: 24 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.685 ( 0.000 -17.177 0.000) 17.177 0.685 ( 0.000 17.177 0.000) 17.177 0.767 ( 0.000 -17.735 0.000) 17.735 0.767 ( 0.000 17.735 0.000) 17.735 1.374 ( 0.000 -11.986 0.000) 11.986 1.374 ( 0.000 11.986 0.000) 11.986 1.453 ( 0.000 -4.072 0.000) 4.072 1.453 ( 0.000 4.072 0.000) 4.072 1.720 ( 0.000 -11.127 0.000) 11.127 1.720 ( 0.000 11.127 0.000) 11.127 1.784 ( 0.000 -16.961 0.000) 16.961 1.784 ( 0.000 16.961 0.000) 16.961 1.819 ( 0.000 -0.875 0.000) 0.875 1.819 ( 0.000 0.875 0.000) 0.875 1.971 ( 0.000 -5.860 0.000) 5.860 1.971 ( 0.000 5.860 0.000) 5.860 2.016 ( 0.000 -5.791 0.000) 5.791 2.016 ( 0.000 5.791 0.000) 5.791 2.066 ( 0.000 -0.745 0.000) 0.745 2.066 ( 0.000 0.745 0.000) 0.745 2.192 ( 0.000 -2.290 0.000) 2.290 2.192 ( 0.000 2.290 0.000) 2.290 2.297 ( 0.000 -6.052 0.000) 6.052 2.297 ( 0.000 6.052 0.000) 6.052 2.303 ( 0.000 -10.656 0.000) 10.656 2.303 ( 0.000 10.656 0.000) 10.656 2.405 ( 0.000 -0.808 0.000) 0.808 2.405 ( 0.000 0.808 0.000) 0.808 2.595 ( 0.000 -1.192 0.000) 1.192 2.595 ( 0.000 1.192 0.000) 1.192 2.633 ( 0.000 -5.519 0.000) 5.519 2.633 ( 0.000 5.519 0.000) 5.519 2.696 ( 0.000 -4.116 0.000) 4.116 2.696 ( 0.000 4.116 0.000) 4.116 2.719 ( 0.000 -0.392 0.000) 0.392 2.719 ( 0.000 0.392 0.000) 0.392 2.838 ( 0.000 -2.182 0.000) 2.182 2.838 ( 0.000 2.182 0.000) 2.182 2.945 ( 0.000 -4.280 0.000) 4.280 2.945 ( 0.000 4.280 0.000) 4.280 2.962 ( 0.000 -1.684 0.000) 1.684 2.962 ( 0.000 1.684 0.000) 1.684 2.998 ( 0.000 -0.212 0.000) 0.212 2.998 ( 0.000 0.212 0.000) 0.212 3.074 ( 0.000 -6.456 0.000) 6.456 3.074 ( 0.000 6.456 0.000) 6.456 3.213 ( 0.000 -0.282 0.000) 0.282 3.213 ( 0.000 0.282 0.000) 0.282 3.251 ( 0.000 -1.269 0.000) 1.269 3.251 ( 0.000 1.269 0.000) 1.269 3.278 ( 0.000 -3.445 0.000) 3.445 3.278 ( 0.000 3.445 0.000) 3.445 3.406 ( 0.000 -3.323 0.000) 3.323 3.406 ( 0.000 3.323 0.000) 3.323 3.439 ( 0.000 -3.250 0.000) 3.250 3.439 ( 0.000 3.250 0.000) 3.250 3.503 ( 0.000 -0.019 0.000) 0.019 3.503 ( 0.000 0.019 0.000) 0.019 3.688 ( 0.000 -7.392 0.000) 7.392 3.688 ( 0.000 7.392 0.000) 7.392 3.691 ( 0.000 -0.361 0.000) 0.361 3.691 ( 0.000 0.361 0.000) 0.361 3.783 ( 0.000 -2.174 0.000) 2.174 3.783 ( 0.000 2.174 0.000) 2.174 3.893 ( 0.000 -0.884 0.000) 0.884 3.893 ( 0.000 0.884 0.000) 0.884 3.936 ( 0.000 -11.106 0.000) 11.106 3.936 ( 0.000 11.106 0.000) 11.106 4.171 ( 0.000 -5.678 0.000) 5.678 4.171 ( 0.000 5.678 0.000) 5.678 4.410 ( 0.000 -6.710 0.000) 6.710 4.410 ( 0.000 6.710 0.000) 6.710 4.439 ( 0.000 -5.941 0.000) 5.941 4.439 ( 0.000 5.941 0.000) 5.941 4.825 ( 0.000 -1.305 0.000) 1.305 4.825 ( 0.000 1.305 0.000) 1.305 5.424 ( 0.000 -7.439 0.000) 7.439 5.424 ( 0.000 7.439 0.000) 7.439 5.506 ( 0.000 -6.223 0.000) 6.223 5.506 ( 0.000 6.223 0.000) 6.223 5.935 ( 0.000 -7.198 0.000) 7.198 5.935 ( 0.000 7.198 0.000) 7.198 6.145 ( 0.000 -6.269 0.000) 6.269 6.145 ( 0.000 6.269 0.000) 6.269 11.357 ( 0.000 -7.541 0.000) 7.541 11.357 ( 0.000 7.541 0.000) 7.541 11.383 ( 0.000 -5.566 0.000) 5.566 11.383 ( 0.000 5.566 0.000) 5.566 11.574 ( 0.000 -13.895 0.000) 13.895 11.574 ( 0.000 13.895 0.000) 13.895 11.657 ( 0.000 -16.075 0.000) 16.075 11.657 ( 0.000 16.075 0.000) 16.075 12.915 ( 0.000 -22.772 0.000) 22.772 12.915 ( 0.000 22.772 0.000) 22.772 13.377 ( 0.000 -21.037 0.000) 21.037 13.377 ( 0.000 21.037 0.000) 21.037 13.717 ( 0.000 -0.768 0.000) 0.768 13.717 ( 0.000 0.768 0.000) 0.768 14.053 ( 0.000 -11.689 0.000) 11.689 14.053 ( 0.000 11.689 0.000) 11.689 15.046 ( 0.000 -34.109 0.000) 34.109 15.046 ( 0.000 34.109 0.000) 34.109 16.142 ( 0.000 -17.010 0.000) 17.010 16.142 ( 0.000 17.010 0.000) 17.010 17.937 ( 0.000 -18.239 0.000) 18.239 17.937 ( 0.000 18.239 0.000) 18.239 18.080 ( 0.000 -13.371 0.000) 13.371 18.080 ( 0.000 13.371 0.000) 13.371 ======================= Grid point 16 (10/36) ======================= q-point: ( 0.14 -0.50 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 2.32e-04 2.32e-04 2.32e-04 2.32e-04 2.32e-04 2.32e-04 2.32e-04 2.32e-04 2.32e-04 2.32e-04 2.32e-04 2.32e-04 2.32e-04 2.32e-04 2.32e-04 2.32e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 Number of triplets: 33 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.827 ( 5.904 -15.594 0.000) 16.674 0.827 ( 5.904 15.594 0.000) 16.674 0.864 ( 15.212 -10.706 0.000) 18.602 0.864 ( 15.212 10.706 0.000) 18.602 1.407 ( 3.027 -9.220 0.000) 9.704 1.407 ( 3.027 9.220 0.000) 9.704 1.477 ( 2.332 -3.735 0.000) 4.403 1.477 ( 2.332 3.735 0.000) 4.403 1.726 ( 1.056 -6.407 0.000) 6.493 1.726 ( 1.056 6.407 0.000) 6.493 1.798 ( 1.028 -15.920 0.000) 15.953 1.798 ( 1.028 15.920 0.000) 15.953 1.840 ( 0.870 -3.455 0.000) 3.563 1.840 ( 0.870 3.455 0.000) 3.563 1.952 ( -1.757 -2.821 0.000) 3.324 1.952 ( -1.757 2.821 0.000) 3.324 2.025 ( 1.667 -6.888 0.000) 7.087 2.025 ( 1.667 6.888 0.000) 7.087 2.067 ( 0.663 -3.966 0.000) 4.021 2.067 ( 0.663 3.966 0.000) 4.021 2.149 ( -3.011 -8.582 0.000) 9.095 2.149 ( -3.011 8.582 0.000) 9.095 2.288 ( -1.752 -9.260 0.000) 9.424 2.288 ( -1.752 9.260 0.000) 9.424 2.341 ( 3.350 -6.463 0.000) 7.280 2.341 ( 3.350 6.463 0.000) 7.280 2.417 ( 0.637 -0.066 0.000) 0.640 2.417 ( 0.637 0.066 0.000) 0.640 2.587 ( -0.610 -3.307 0.000) 3.363 2.587 ( -0.610 3.307 0.000) 3.363 2.623 ( -0.046 -4.912 0.000) 4.912 2.623 ( -0.046 4.912 0.000) 4.912 2.674 ( -1.619 -2.954 0.000) 3.368 2.674 ( -1.619 2.954 0.000) 3.368 2.731 ( -0.004 -4.186 0.000) 4.186 2.731 ( -0.004 4.186 0.000) 4.186 2.872 ( 2.262 -1.026 0.000) 2.484 2.872 ( 2.262 1.026 0.000) 2.484 2.937 ( -0.668 -3.545 0.000) 3.608 2.937 ( -0.668 3.545 0.000) 3.608 2.964 ( 0.389 -3.067 0.000) 3.091 2.964 ( 0.389 3.067 0.000) 3.091 2.989 ( -1.018 -1.854 0.000) 2.116 2.989 ( -1.018 1.854 0.000) 2.116 3.102 ( 2.948 -3.708 0.000) 4.737 3.102 ( 2.948 3.708 0.000) 4.737 3.175 ( -5.291 -4.585 0.000) 7.001 3.175 ( -5.291 4.585 0.000) 7.001 3.216 ( -2.470 -1.500 0.000) 2.889 3.216 ( -2.470 1.500 0.000) 2.889 3.267 ( 1.258 -1.733 0.000) 2.142 3.267 ( 1.258 1.733 0.000) 2.142 3.401 ( -2.057 -2.013 0.000) 2.878 3.401 ( -2.057 2.013 0.000) 2.878 3.432 ( 0.250 -6.318 0.000) 6.322 3.432 ( 0.250 6.318 0.000) 6.322 3.514 ( -0.601 -1.513 0.000) 1.628 3.514 ( -0.601 1.513 0.000) 1.628 3.621 ( -3.220 -4.866 0.000) 5.835 3.621 ( -3.220 4.866 0.000) 5.835 3.682 ( -0.271 -1.413 0.000) 1.439 3.682 ( -0.271 1.413 0.000) 1.439 3.773 ( -0.910 -3.094 0.000) 3.225 3.773 ( -0.910 3.094 0.000) 3.225 3.953 ( 1.495 -11.488 0.000) 11.585 3.953 ( 1.495 11.488 0.000) 11.585 3.962 ( 4.971 -1.828 0.000) 5.296 3.962 ( 4.971 1.828 0.000) 5.296 4.216 ( 3.389 -3.699 0.000) 5.017 4.216 ( 3.389 3.699 0.000) 5.017 4.401 ( -0.829 -6.446 0.000) 6.499 4.401 ( -0.829 6.446 0.000) 6.499 4.459 ( 1.746 -5.992 0.000) 6.241 4.459 ( 1.746 5.992 0.000) 6.241 4.801 ( -2.407 -1.308 0.000) 2.740 4.801 ( -2.407 1.308 0.000) 2.740 5.421 ( -0.310 -7.544 0.000) 7.551 5.421 ( -0.310 7.544 0.000) 7.551 5.490 ( -1.372 -6.661 0.000) 6.801 5.490 ( -1.372 6.661 0.000) 6.801 5.937 ( 0.285 -7.011 0.000) 7.017 5.937 ( 0.285 7.011 0.000) 7.017 6.132 ( -1.321 -6.265 0.000) 6.403 6.132 ( -1.321 6.265 0.000) 6.403 11.351 ( -0.503 -6.371 0.000) 6.391 11.351 ( -0.503 6.371 0.000) 6.391 11.375 ( -0.707 -5.444 0.000) 5.490 11.375 ( -0.707 5.444 0.000) 5.490 11.580 ( 0.536 -14.065 0.000) 14.076 11.580 ( 0.536 14.065 0.000) 14.076 11.651 ( -0.615 -16.265 0.000) 16.277 11.651 ( -0.615 16.265 0.000) 16.277 12.941 ( 2.439 -21.657 0.000) 21.794 12.941 ( 2.439 21.657 0.000) 21.794 13.339 ( -3.547 -25.153 0.000) 25.401 13.339 ( -3.547 25.153 0.000) 25.401 13.790 ( 7.171 -5.369 0.000) 8.958 13.790 ( 7.171 5.369 0.000) 8.958 14.108 ( 4.812 -11.455 0.000) 12.425 14.108 ( 4.812 11.455 0.000) 12.425 15.038 ( -0.583 -34.020 0.000) 34.025 15.038 ( -0.583 34.020 0.000) 34.025 15.969 ( -15.733 -22.106 0.000) 27.133 15.969 ( -15.733 22.106 0.000) 27.133 17.947 ( 0.935 -18.640 0.000) 18.663 17.947 ( 0.935 18.640 0.000) 18.663 18.075 ( -0.496 -14.451 0.000) 14.460 18.075 ( -0.496 14.451 0.000) 14.460 ======================= Grid point 18 (11/36) ======================= q-point: ( 0.29 -0.50 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 2.32e-04 2.32e-04 2.32e-04 2.32e-04 2.32e-04 2.32e-04 2.32e-04 2.32e-04 2.32e-04 2.32e-04 2.32e-04 2.32e-04 2.32e-04 2.32e-04 2.32e-04 2.32e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 Number of triplets: 33 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.982 ( 9.427 -10.891 0.000) 14.404 0.982 ( 9.427 10.891 0.000) 14.404 1.158 ( 12.590 -4.824 0.000) 13.483 1.158 ( 12.590 4.824 0.000) 13.483 1.468 ( 2.462 -1.650 0.000) 2.964 1.468 ( 2.462 1.650 0.000) 2.964 1.534 ( 3.068 -3.298 0.000) 4.505 1.534 ( 3.068 3.298 0.000) 4.505 1.743 ( -0.934 -3.618 0.000) 3.737 1.743 ( -0.934 3.618 0.000) 3.737 1.806 ( -0.479 -11.328 0.000) 11.338 1.806 ( -0.479 11.328 0.000) 11.338 1.845 ( 1.550 -4.534 0.000) 4.792 1.845 ( 1.550 4.534 0.000) 4.792 1.914 ( -1.419 -5.130 0.000) 5.323 1.914 ( -1.419 5.130 0.000) 5.323 2.069 ( 0.278 -2.872 0.000) 2.885 2.069 ( 0.278 2.872 0.000) 2.885 2.102 ( 2.016 -8.560 0.000) 8.794 2.102 ( 2.016 8.560 0.000) 8.794 2.134 ( 3.734 -5.779 0.000) 6.880 2.134 ( 3.734 5.779 0.000) 6.880 2.243 ( -2.188 -6.507 0.000) 6.865 2.243 ( -2.188 6.507 0.000) 6.865 2.399 ( 2.119 -3.699 0.000) 4.263 2.399 ( 2.119 3.699 0.000) 4.263 2.402 ( -1.370 -2.205 0.000) 2.596 2.402 ( -1.370 2.205 0.000) 2.596 2.582 ( -0.331 -3.408 0.000) 3.424 2.582 ( -0.331 3.408 0.000) 3.424 2.644 ( -1.489 -3.584 0.000) 3.881 2.644 ( -1.489 3.584 0.000) 3.881 2.664 ( 4.178 -3.804 0.000) 5.650 2.664 ( 4.178 3.804 0.000) 5.650 2.694 ( -3.361 -2.654 0.000) 4.283 2.694 ( -3.361 2.654 0.000) 4.283 2.898 ( -0.531 -1.133 0.000) 1.251 2.898 ( -0.531 1.133 0.000) 1.251 2.918 ( -1.747 -2.122 0.000) 2.748 2.918 ( -1.747 2.122 0.000) 2.748 2.935 ( -3.487 -3.762 0.000) 5.129 2.935 ( -3.487 3.762 0.000) 5.129 2.977 ( 0.620 -4.748 0.000) 4.788 2.977 ( 0.620 4.748 0.000) 4.788 3.093 ( -0.719 -4.802 0.000) 4.856 3.093 ( -0.719 4.802 0.000) 4.856 3.174 ( 3.523 -2.831 0.000) 4.520 3.174 ( 3.523 2.831 0.000) 4.520 3.197 ( 0.491 -0.692 0.000) 0.849 3.197 ( 0.491 0.692 0.000) 0.849 3.276 ( -0.664 -2.405 0.000) 2.495 3.276 ( -0.664 2.405 0.000) 2.495 3.391 ( 0.733 -2.023 0.000) 2.151 3.391 ( 0.733 2.023 0.000) 2.151 3.419 ( -0.747 -7.062 0.000) 7.101 3.419 ( -0.747 7.062 0.000) 7.101 3.461 ( -3.987 -5.023 0.000) 6.413 3.461 ( -3.987 5.023 0.000) 6.413 3.566 ( -3.491 -2.731 0.000) 4.432 3.566 ( -3.491 2.731 0.000) 4.432 3.698 ( 1.861 -3.719 0.000) 4.158 3.698 ( 1.861 3.719 0.000) 4.158 3.772 ( 0.715 -0.472 0.000) 0.857 3.772 ( 0.715 0.472 0.000) 0.857 3.985 ( 1.698 -12.063 0.000) 12.182 3.985 ( 1.698 12.063 0.000) 12.182 4.051 ( 3.509 -0.842 0.000) 3.608 4.051 ( 3.509 0.842 0.000) 3.608 4.266 ( 1.610 -3.551 0.000) 3.899 4.266 ( 1.610 3.551 0.000) 3.899 4.378 ( -1.511 -5.470 0.000) 5.674 4.378 ( -1.511 5.470 0.000) 5.674 4.499 ( 2.366 -5.136 0.000) 5.655 4.499 ( 2.366 5.136 0.000) 5.655 4.737 ( -4.021 -1.098 0.000) 4.169 4.737 ( -4.021 1.098 0.000) 4.169 5.416 ( -0.084 -7.708 0.000) 7.708 5.416 ( -0.084 7.708 0.000) 7.708 5.461 ( -1.415 -7.281 0.000) 7.418 5.461 ( -1.415 7.281 0.000) 7.418 5.951 ( 1.259 -6.790 0.000) 6.906 5.951 ( 1.259 6.790 0.000) 6.906 6.095 ( -2.398 -6.307 0.000) 6.747 6.095 ( -2.398 6.307 0.000) 6.747 11.341 ( -0.412 -4.946 0.000) 4.963 11.341 ( -0.412 4.946 0.000) 4.963 11.358 ( -0.946 -5.213 0.000) 5.298 11.358 ( -0.946 5.213 0.000) 5.298 11.591 ( 0.531 -15.109 0.000) 15.118 11.591 ( 0.531 15.109 0.000) 15.118 11.635 ( -0.978 -16.568 0.000) 16.597 11.635 ( -0.978 16.568 0.000) 16.597 13.002 ( 3.648 -19.232 0.000) 19.575 13.002 ( 3.648 19.232 0.000) 19.575 13.255 ( -4.698 -25.144 0.000) 25.579 13.255 ( -4.698 25.144 0.000) 25.579 13.970 ( 10.318 -11.463 0.000) 15.423 13.970 ( 10.318 11.463 0.000) 15.423 14.201 ( 3.828 -13.503 0.000) 14.036 14.201 ( 3.828 13.503 0.000) 14.036 15.039 ( 1.162 -34.015 0.000) 34.035 15.039 ( 1.162 34.015 0.000) 34.035 15.619 ( -18.135 -28.045 0.000) 33.398 15.619 ( -18.135 28.045 0.000) 33.398 17.971 ( 1.521 -19.449 0.000) 19.509 17.971 ( 1.521 19.449 0.000) 19.509 18.060 ( -1.073 -16.943 0.000) 16.977 18.060 ( -1.073 16.943 0.000) 16.977 ======================= Grid point 20 (12/36) ======================= q-point: ( 0.43 -0.50 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 2.32e-04 2.32e-04 2.32e-04 2.32e-04 2.32e-04 2.32e-04 2.32e-04 2.32e-04 2.32e-04 2.32e-04 2.32e-04 2.32e-04 2.32e-04 2.32e-04 2.32e-04 2.32e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 Number of triplets: 33 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.171 ( 9.204 -5.821 0.000) 10.890 1.171 ( 9.204 5.821 0.000) 10.890 1.289 ( -0.602 -0.716 0.000) 0.935 1.289 ( -0.602 0.716 0.000) 0.935 1.506 ( 2.915 -1.577 0.000) 3.314 1.506 ( 2.915 1.577 0.000) 3.314 1.567 ( -1.073 -3.820 0.000) 3.968 1.567 ( -1.073 3.820 0.000) 3.968 1.709 ( -0.032 -9.043 0.000) 9.043 1.709 ( -0.032 9.043 0.000) 9.043 1.759 ( -3.761 -7.915 0.000) 8.763 1.759 ( -3.761 7.915 0.000) 8.763 1.908 ( 3.297 -4.450 0.000) 5.539 1.908 ( 3.297 4.450 0.000) 5.539 1.927 ( 1.445 -4.953 0.000) 5.160 1.927 ( 1.445 4.953 0.000) 5.160 2.068 ( 0.693 -9.223 0.000) 9.249 2.068 ( 0.693 9.223 0.000) 9.249 2.099 ( -1.887 -10.563 0.000) 10.730 2.099 ( -1.887 10.563 0.000) 10.730 2.214 ( 1.917 -6.755 0.000) 7.022 2.214 ( 1.917 6.755 0.000) 7.022 2.220 ( -0.322 -5.271 0.000) 5.281 2.220 ( -0.322 5.271 0.000) 5.281 2.431 ( 4.757 -2.894 0.000) 5.568 2.431 ( 4.757 2.894 0.000) 5.568 2.444 ( 4.034 -4.519 0.000) 6.058 2.444 ( 4.034 4.519 0.000) 6.058 2.546 ( -4.064 -8.055 0.000) 9.022 2.546 ( -4.064 8.055 0.000) 9.022 2.555 ( -6.672 -2.502 0.000) 7.126 2.555 ( -6.672 2.502 0.000) 7.126 2.684 ( 1.794 -3.314 0.000) 3.768 2.684 ( 1.794 3.314 0.000) 3.768 2.726 ( -0.583 -3.358 0.000) 3.408 2.726 ( -0.583 3.358 0.000) 3.408 2.813 ( -0.696 -2.627 0.000) 2.718 2.813 ( -0.696 2.627 0.000) 2.718 2.865 ( -3.410 -1.779 0.000) 3.846 2.865 ( -3.410 1.779 0.000) 3.846 2.981 ( 4.194 -3.802 0.000) 5.661 2.981 ( 4.194 3.802 0.000) 5.661 3.007 ( 1.429 -3.663 0.000) 3.932 3.007 ( 1.429 3.663 0.000) 3.932 3.109 ( 1.934 -0.399 0.000) 1.975 3.109 ( 1.934 0.399 0.000) 1.975 3.185 ( -3.769 -1.970 0.000) 4.252 3.185 ( -3.769 1.970 0.000) 4.252 3.224 ( 1.579 -0.470 0.000) 1.647 3.224 ( 1.579 0.470 0.000) 1.647 3.248 ( -1.275 -1.413 0.000) 1.904 3.248 ( -1.275 1.413 0.000) 1.904 3.407 ( 0.976 -2.161 0.000) 2.372 3.407 ( 0.976 2.161 0.000) 2.372 3.411 ( -0.127 -4.901 0.000) 4.902 3.411 ( -0.127 4.901 0.000) 4.902 3.420 ( 0.643 -6.059 0.000) 6.093 3.420 ( 0.643 6.059 0.000) 6.093 3.484 ( -4.455 -2.414 0.000) 5.067 3.484 ( -4.455 2.414 0.000) 5.067 3.746 ( 2.577 -4.078 0.000) 4.824 3.746 ( 2.577 4.078 0.000) 4.824 3.779 ( -0.514 -1.402 0.000) 1.493 3.779 ( -0.514 1.402 0.000) 1.493 4.024 ( 2.385 -10.670 0.000) 10.933 4.024 ( 2.385 10.670 0.000) 10.933 4.070 ( -1.546 -4.840 0.000) 5.081 4.070 ( -1.546 4.840 0.000) 5.081 4.301 ( 2.255 -1.983 0.000) 3.003 4.301 ( 2.255 1.983 0.000) 3.003 4.344 ( -1.998 -3.399 0.000) 3.943 4.344 ( -1.998 3.399 0.000) 3.943 4.559 ( 3.919 -3.023 0.000) 4.950 4.559 ( 3.919 3.023 0.000) 4.950 4.648 ( -4.878 -1.235 0.000) 5.032 4.648 ( -4.878 1.235 0.000) 5.032 5.421 ( 0.577 -7.689 0.000) 7.711 5.421 ( 0.577 7.689 0.000) 7.711 5.437 ( -1.072 -7.541 0.000) 7.617 5.437 ( -1.072 7.541 0.000) 7.617 5.988 ( 2.466 -6.648 0.000) 7.091 5.988 ( 2.466 6.648 0.000) 7.091 6.042 ( -2.897 -6.458 0.000) 7.078 6.042 ( -2.897 6.458 0.000) 7.078 11.337 ( -0.007 -4.660 0.000) 4.660 11.337 ( -0.007 4.660 0.000) 4.660 11.342 ( -0.593 -4.947 0.000) 4.983 11.342 ( -0.593 4.947 0.000) 4.983 11.602 ( 0.587 -16.161 0.000) 16.172 11.602 ( 0.587 16.161 0.000) 16.172 11.616 ( -0.877 -16.596 0.000) 16.619 11.616 ( -0.877 16.596 0.000) 16.619 13.079 ( 4.143 -18.316 0.000) 18.779 13.079 ( 4.143 18.316 0.000) 18.779 13.164 ( -4.520 -20.890 0.000) 21.373 13.164 ( -4.520 20.890 0.000) 21.373 14.151 ( 7.234 -16.136 0.000) 17.684 14.151 ( 7.234 16.136 0.000) 17.684 14.232 ( -1.017 -16.020 0.000) 16.052 14.232 ( -1.017 16.020 0.000) 16.052 15.108 ( 6.539 -33.740 0.000) 34.368 15.108 ( 6.539 33.740 0.000) 34.368 15.305 ( -13.444 -31.504 0.000) 34.252 15.305 ( -13.444 31.504 0.000) 34.252 18.003 ( 1.662 -19.812 0.000) 19.881 18.003 ( 1.662 19.812 0.000) 19.881 18.034 ( -1.475 -19.015 0.000) 19.072 18.034 ( -1.475 19.015 0.000) 19.072 ======================= Grid point 35 (13/36) ======================= q-point: ( 0.00 0.00 0.25) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 2.32e-04 2.32e-04 2.32e-04 2.32e-04 2.32e-04 2.32e-04 2.32e-04 2.32e-04 2.32e-04 2.32e-04 2.32e-04 2.32e-04 2.32e-04 2.32e-04 2.32e-04 2.32e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 Number of triplets: 24 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.356 ( 0.000 0.000 15.338) 15.338 0.424 ( 0.000 0.000 18.852) 18.852 0.825 ( 0.000 0.000 36.071) 36.071 0.930 ( 0.000 0.000 -9.230) 9.230 1.174 ( 0.000 0.000 -12.843) 12.843 1.188 ( 0.000 0.000 1.035) 1.035 1.273 ( 0.000 0.000 -3.075) 3.075 1.392 ( 0.000 0.000 0.643) 0.643 1.515 ( 0.000 0.000 -4.300) 4.300 1.645 ( 0.000 0.000 3.096) 3.096 1.650 ( 0.000 0.000 7.026) 7.026 1.677 ( 0.000 0.000 0.499) 0.499 1.768 ( 0.000 0.000 0.103) 0.103 1.777 ( 0.000 0.000 1.486) 1.486 1.859 ( 0.000 0.000 0.432) 0.432 1.905 ( 0.000 0.000 1.317) 1.317 2.013 ( 0.000 0.000 7.225) 7.225 2.090 ( 0.000 0.000 -0.769) 0.769 2.097 ( 0.000 0.000 -1.574) 1.574 2.170 ( 0.000 0.000 -12.128) 12.128 2.250 ( 0.000 0.000 2.184) 2.184 2.262 ( 0.000 0.000 -4.764) 4.764 2.349 ( 0.000 0.000 2.180) 2.180 2.365 ( 0.000 0.000 -1.203) 1.203 2.470 ( 0.000 0.000 1.353) 1.353 2.507 ( 0.000 0.000 0.728) 0.728 2.516 ( 0.000 0.000 -2.579) 2.579 2.517 ( 0.000 0.000 -1.788) 1.788 2.522 ( 0.000 0.000 -14.782) 14.782 2.565 ( 0.000 0.000 4.017) 4.017 2.582 ( 0.000 0.000 -1.866) 1.866 2.645 ( 0.000 0.000 3.788) 3.788 2.676 ( 0.000 0.000 2.798) 2.798 2.724 ( 0.000 0.000 2.876) 2.876 2.751 ( 0.000 0.000 2.759) 2.759 2.780 ( 0.000 0.000 0.450) 0.450 2.803 ( 0.000 0.000 -1.202) 1.202 2.816 ( 0.000 0.000 0.520) 0.520 2.858 ( 0.000 0.000 2.926) 2.926 2.940 ( 0.000 0.000 2.595) 2.595 2.950 ( 0.000 0.000 4.408) 4.408 2.987 ( 0.000 0.000 0.324) 0.324 3.029 ( 0.000 0.000 0.428) 0.428 3.055 ( 0.000 0.000 0.936) 0.936 3.084 ( 0.000 0.000 0.921) 0.921 3.115 ( 0.000 0.000 -2.446) 2.446 3.129 ( 0.000 0.000 -5.456) 5.456 3.154 ( 0.000 0.000 -4.302) 4.302 3.185 ( 0.000 0.000 -1.300) 1.300 3.209 ( 0.000 0.000 2.192) 2.192 3.267 ( 0.000 0.000 -0.832) 0.832 3.293 ( 0.000 0.000 -4.356) 4.356 3.293 ( 0.000 0.000 2.161) 2.161 3.357 ( 0.000 0.000 -5.415) 5.415 3.410 ( 0.000 0.000 -1.362) 1.362 3.439 ( 0.000 0.000 0.331) 0.331 3.449 ( 0.000 0.000 0.229) 0.229 3.499 ( 0.000 0.000 -1.781) 1.781 3.523 ( 0.000 0.000 2.646) 2.646 3.665 ( 0.000 0.000 -0.792) 0.792 3.683 ( 0.000 0.000 4.402) 4.402 3.708 ( 0.000 0.000 1.791) 1.791 3.803 ( 0.000 0.000 2.081) 2.081 3.903 ( 0.000 0.000 -2.058) 2.058 3.971 ( 0.000 0.000 1.822) 1.822 3.984 ( 0.000 0.000 2.108) 2.108 4.019 ( 0.000 0.000 -9.908) 9.908 4.038 ( 0.000 0.000 -0.540) 0.540 4.147 ( 0.000 0.000 -2.272) 2.272 4.199 ( 0.000 0.000 -2.523) 2.523 4.294 ( 0.000 0.000 4.622) 4.622 4.376 ( 0.000 0.000 2.272) 2.272 4.749 ( 0.000 0.000 -2.679) 2.679 4.764 ( 0.000 0.000 -3.922) 3.922 4.874 ( 0.000 0.000 7.734) 7.734 4.962 ( 0.000 0.000 4.577) 4.577 5.108 ( 0.000 0.000 -1.883) 1.883 5.122 ( 0.000 0.000 -2.005) 2.005 5.610 ( 0.000 0.000 0.260) 0.260 5.626 ( 0.000 0.000 -0.240) 0.240 5.744 ( 0.000 0.000 3.798) 3.798 5.939 ( 0.000 0.000 -3.195) 3.195 6.142 ( 0.000 0.000 2.341) 2.341 6.286 ( 0.000 0.000 -2.783) 2.783 11.080 ( 0.000 0.000 0.378) 0.378 11.138 ( 0.000 0.000 -1.639) 1.639 11.274 ( 0.000 0.000 -0.280) 0.280 11.297 ( 0.000 0.000 -0.943) 0.943 11.373 ( 0.000 0.000 1.082) 1.082 11.408 ( 0.000 0.000 -0.076) 0.076 12.133 ( 0.000 0.000 -0.043) 0.043 12.151 ( 0.000 0.000 -0.699) 0.699 12.253 ( 0.000 0.000 1.264) 1.264 12.265 ( 0.000 0.000 0.942) 0.942 13.692 ( 0.000 0.000 -0.351) 0.351 13.708 ( 0.000 0.000 0.842) 0.842 13.771 ( 0.000 0.000 0.858) 0.858 13.886 ( 0.000 0.000 -1.000) 1.000 14.048 ( 0.000 0.000 3.834) 3.834 14.196 ( 0.000 0.000 -1.400) 1.400 14.568 ( 0.000 0.000 7.155) 7.155 14.938 ( 0.000 0.000 -5.597) 5.597 16.523 ( 0.000 0.000 2.016) 2.016 16.666 ( 0.000 0.000 -3.071) 3.071 17.095 ( 0.000 0.000 7.488) 7.488 17.490 ( 0.000 0.000 -6.575) 6.575 18.331 ( 0.000 0.000 0.655) 0.655 18.372 ( 0.000 0.000 -0.786) 0.786 ======================= Grid point 36 (14/36) ======================= q-point: ( 0.14 0.00 0.25) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 2.32e-04 2.32e-04 2.32e-04 2.32e-04 2.32e-04 2.32e-04 2.32e-04 2.32e-04 2.32e-04 2.32e-04 2.32e-04 2.32e-04 2.32e-04 2.32e-04 2.32e-04 2.32e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 Number of triplets: 42 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.452 ( 8.505 0.000 11.265) 14.115 0.591 ( 12.108 0.000 15.406) 19.594 0.943 ( 1.094 0.000 -8.896) 8.963 1.060 ( 21.974 0.000 25.038) 33.313 1.213 ( 2.276 0.000 1.609) 2.787 1.244 ( 6.505 0.000 -10.855) 12.655 1.323 ( 4.768 0.000 -3.331) 5.816 1.394 ( 0.140 0.000 1.177) 1.186 1.550 ( 3.489 0.000 -4.729) 5.877 1.667 ( 1.500 0.000 6.480) 6.651 1.669 ( 0.987 0.000 2.676) 2.852 1.715 ( 3.399 0.000 0.229) 3.407 1.765 ( -0.069 0.000 0.617) 0.620 1.770 ( -0.011 0.000 0.266) 0.266 1.861 ( -0.441 0.000 0.773) 0.890 1.913 ( 1.191 0.000 3.028) 3.254 2.003 ( -1.073 0.000 7.546) 7.622 2.061 ( -1.753 0.000 -7.533) 7.735 2.076 ( -0.927 0.000 0.074) 0.930 2.204 ( 1.152 0.000 -0.913) 1.470 2.243 ( -0.578 0.000 -3.977) 4.019 2.270 ( 0.179 0.000 0.088) 0.199 2.372 ( 1.873 0.000 -5.123) 5.455 2.387 ( 3.495 0.000 0.646) 3.555 2.432 ( -4.754 0.000 -0.561) 4.787 2.496 ( -0.187 0.000 1.065) 1.081 2.497 ( -0.665 0.000 -1.429) 1.577 2.506 ( -1.216 0.000 -1.445) 1.889 2.546 ( -1.650 0.000 0.164) 1.658 2.554 ( -0.871 0.000 1.528) 1.759 2.583 ( 4.748 0.000 -11.063) 12.039 2.619 ( -3.627 0.000 2.351) 4.323 2.669 ( -0.515 0.000 2.758) 2.805 2.697 ( -3.021 0.000 -1.090) 3.211 2.778 ( 1.299 0.000 -0.482) 1.386 2.788 ( 0.864 0.000 -0.172) 0.881 2.802 ( -0.164 0.000 0.586) 0.609 2.844 ( 1.751 0.000 -0.052) 1.752 2.862 ( 0.936 0.000 2.762) 2.917 2.910 ( -2.574 0.000 3.255) 4.150 2.939 ( -1.621 0.000 1.823) 2.439 2.951 ( 0.066 0.000 3.567) 3.567 3.052 ( -0.206 0.000 -1.200) 1.217 3.077 ( -1.083 0.000 -1.324) 1.711 3.092 ( 2.732 0.000 0.064) 2.732 3.102 ( -0.759 0.000 0.264) 0.804 3.115 ( -0.943 0.000 -2.166) 2.363 3.165 ( 3.015 0.000 -0.545) 3.064 3.196 ( 0.599 0.000 -4.143) 4.186 3.216 ( -0.570 0.000 -1.426) 1.536 3.271 ( 0.340 0.000 -0.705) 0.783 3.281 ( -2.239 0.000 3.571) 4.215 3.296 ( 0.885 0.000 -2.292) 2.457 3.311 ( 1.010 0.000 1.441) 1.759 3.416 ( -2.500 0.000 2.256) 3.367 3.448 ( 0.552 0.000 0.467) 0.723 3.499 ( 4.235 0.000 -2.301) 4.819 3.515 ( 0.098 0.000 -1.970) 1.972 3.525 ( -0.498 0.000 2.962) 3.003 3.595 ( -7.582 0.000 1.876) 7.811 3.676 ( -3.456 0.000 0.269) 3.466 3.693 ( 1.174 0.000 4.540) 4.690 3.700 ( -0.325 0.000 -1.451) 1.487 3.825 ( -3.880 0.000 1.949) 4.342 3.917 ( -2.868 0.000 2.165) 3.594 4.035 ( 1.244 0.000 -9.821) 9.899 4.071 ( 3.887 0.000 1.451) 4.149 4.116 ( 1.911 0.000 -1.727) 2.576 4.188 ( 1.562 0.000 -1.468) 2.144 4.236 ( 4.377 0.000 -5.359) 6.919 4.324 ( 2.078 0.000 1.755) 2.720 4.374 ( 0.514 0.000 1.442) 1.531 4.722 ( -2.676 0.000 -2.174) 3.448 4.744 ( -1.629 0.000 -2.907) 3.332 4.864 ( -0.966 0.000 7.198) 7.262 4.956 ( 0.142 0.000 4.858) 4.860 5.072 ( -3.474 0.000 -1.466) 3.770 5.122 ( -0.607 0.000 -1.477) 1.597 5.606 ( -0.433 0.000 0.205) 0.478 5.619 ( -0.703 0.000 -0.210) 0.734 5.754 ( 1.005 0.000 3.414) 3.559 5.925 ( -1.180 0.000 -2.505) 2.769 6.145 ( 0.398 0.000 2.160) 2.197 6.277 ( -0.938 0.000 -2.529) 2.697 11.086 ( 0.630 0.000 0.319) 0.706 11.141 ( 0.273 0.000 -1.540) 1.564 11.257 ( -1.631 0.000 -0.213) 1.645 11.278 ( -1.826 0.000 -0.798) 1.993 11.375 ( 0.175 0.000 0.796) 0.815 11.406 ( -0.283 0.000 -0.113) 0.304 12.125 ( -0.584 0.000 -0.188) 0.614 12.153 ( -0.028 0.000 -0.558) 0.559 12.311 ( 5.482 0.000 1.285) 5.631 12.326 ( 5.603 0.000 0.884) 5.672 13.598 ( -7.104 0.000 6.642) 9.725 13.702 ( -4.548 0.000 3.580) 5.788 13.775 ( 1.447 0.000 -2.037) 2.499 13.847 ( 4.764 0.000 -4.251) 6.385 14.056 ( 0.813 0.000 3.661) 3.751 14.190 ( -0.518 0.000 -1.116) 1.230 14.512 ( -0.443 0.000 14.956) 14.963 15.158 ( 9.321 0.000 -14.618) 17.337 16.498 ( -2.437 0.000 1.710) 2.977 16.623 ( -4.157 0.000 -2.743) 4.980 17.057 ( -2.277 0.000 8.313) 8.619 17.430 ( -5.721 0.000 -5.807) 8.152 18.350 ( 1.777 0.000 0.532) 1.855 18.391 ( 1.715 0.000 -0.934) 1.953 ======================= Grid point 37 (15/36) ======================= q-point: ( 0.29 0.00 0.25) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 2.32e-04 2.32e-04 2.32e-04 2.32e-04 2.32e-04 2.32e-04 2.32e-04 2.32e-04 2.32e-04 2.32e-04 2.32e-04 2.32e-04 2.32e-04 2.32e-04 2.32e-04 2.32e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 Number of triplets: 42 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.638 ( 9.687 0.000 5.620) 11.200 0.842 ( 13.557 0.000 10.271) 17.008 0.956 ( -0.274 0.000 -7.568) 7.573 1.261 ( 2.359 0.000 2.724) 3.604 1.380 ( 5.384 0.000 -8.571) 10.122 1.392 ( -0.534 0.000 2.420) 2.478 1.437 ( 6.280 0.000 -3.406) 7.144 1.529 ( 19.451 0.000 11.167) 22.429 1.627 ( 2.751 0.000 -4.958) 5.670 1.641 ( 0.541 0.000 2.574) 2.630 1.704 ( 2.784 0.000 4.150) 4.997 1.775 ( 1.378 0.000 1.629) 2.133 1.779 ( 2.409 0.000 3.092) 3.920 1.822 ( 5.476 0.000 1.125) 5.591 1.859 ( 0.628 0.000 1.969) 2.067 1.925 ( -0.852 0.000 3.732) 3.828 1.974 ( -1.564 0.000 6.947) 7.121 2.040 ( -0.571 0.000 -6.212) 6.238 2.076 ( 1.248 0.000 1.530) 1.974 2.200 ( -3.962 0.000 -4.692) 6.141 2.215 ( 0.828 0.000 -2.004) 2.168 2.281 ( 0.834 0.000 -1.336) 1.576 2.311 ( -6.325 0.000 1.467) 6.493 2.423 ( 1.910 0.000 3.515) 4.000 2.449 ( -4.011 0.000 -1.153) 4.174 2.458 ( -1.285 0.000 -0.574) 1.408 2.474 ( 1.580 0.000 -6.085) 6.287 2.509 ( 1.397 0.000 0.721) 1.572 2.528 ( -1.726 0.000 4.462) 4.785 2.552 ( -1.313 0.000 -0.137) 1.320 2.552 ( 1.284 0.000 0.047) 1.285 2.623 ( -2.709 0.000 -5.720) 6.329 2.661 ( -0.017 0.000 2.101) 2.101 2.697 ( 6.342 0.000 -10.703) 12.441 2.778 ( -1.002 0.000 -3.894) 4.021 2.802 ( 0.432 0.000 0.518) 0.674 2.820 ( 1.562 0.000 -0.014) 1.562 2.851 ( 0.095 0.000 -0.781) 0.787 2.857 ( -3.306 0.000 3.353) 4.709 2.887 ( 1.195 0.000 2.233) 2.533 2.926 ( -1.899 0.000 2.304) 2.986 2.955 ( 2.130 0.000 1.819) 2.801 3.024 ( -2.105 0.000 -0.433) 2.150 3.049 ( -1.083 0.000 0.504) 1.195 3.068 ( -2.739 0.000 -0.829) 2.862 3.137 ( 0.391 0.000 -0.931) 1.010 3.151 ( 1.034 0.000 0.129) 1.042 3.163 ( 4.096 0.000 1.628) 4.408 3.236 ( -2.355 0.000 5.037) 5.560 3.254 ( 3.852 0.000 -0.872) 3.950 3.280 ( 0.133 0.000 3.945) 3.948 3.290 ( 1.925 0.000 0.678) 2.041 3.310 ( 1.361 0.000 -1.301) 1.882 3.336 ( 3.688 0.000 -0.259) 3.697 3.368 ( -1.183 0.000 0.147) 1.192 3.384 ( -8.611 0.000 -0.348) 8.618 3.447 ( -0.756 0.000 1.049) 1.293 3.509 ( -0.785 0.000 1.463) 1.660 3.565 ( 0.984 0.000 2.922) 3.083 3.569 ( 1.673 0.000 -3.724) 4.083 3.628 ( -2.789 0.000 -3.486) 4.465 3.685 ( -1.547 0.000 -1.041) 1.865 3.726 ( -5.597 0.000 0.006) 5.597 3.746 ( 4.675 0.000 2.410) 5.259 3.842 ( -5.159 0.000 -0.317) 5.169 4.045 ( -0.763 0.000 -9.032) 9.064 4.121 ( 2.227 0.000 1.481) 2.674 4.182 ( 2.867 0.000 1.078) 3.063 4.205 ( 1.538 0.000 1.322) 2.028 4.315 ( 3.054 0.000 -5.144) 5.982 4.353 ( 2.666 0.000 -1.371) 2.998 4.412 ( 2.538 0.000 -1.176) 2.797 4.652 ( -4.340 0.000 -0.791) 4.412 4.697 ( -3.401 0.000 -1.716) 3.809 4.845 ( -0.700 0.000 5.673) 5.716 4.978 ( 1.961 0.000 3.361) 3.891 4.985 ( -4.940 0.000 -0.314) 4.950 5.097 ( -1.722 0.000 0.118) 1.726 5.595 ( -0.591 0.000 0.086) 0.597 5.602 ( -0.918 0.000 -0.133) 0.928 5.781 ( 1.677 0.000 2.584) 3.081 5.897 ( -1.657 0.000 -1.545) 2.265 6.159 ( 0.993 0.000 1.544) 1.836 6.252 ( -1.606 0.000 -1.808) 2.418 11.105 ( 1.155 0.000 -0.080) 1.158 11.146 ( 0.055 0.000 -1.444) 1.445 11.221 ( -1.703 0.000 0.087) 1.705 11.237 ( -2.041 0.000 -0.337) 2.068 11.379 ( 0.157 0.000 0.311) 0.349 11.398 ( -0.469 0.000 -0.162) 0.496 12.117 ( -0.160 0.000 -0.290) 0.332 12.147 ( -0.529 0.000 -0.445) 0.691 12.436 ( 6.461 0.000 1.226) 6.576 12.451 ( 6.272 0.000 0.775) 6.320 13.487 ( -2.779 0.000 4.422) 5.223 13.690 ( -0.051 0.000 -1.165) 1.166 13.811 ( 1.574 0.000 -1.227) 1.996 13.841 ( -4.216 0.000 -6.060) 7.383 14.081 ( 1.708 0.000 3.106) 3.545 14.176 ( -0.921 0.000 -0.291) 0.966 14.629 ( 11.801 0.000 18.142) 21.642 15.219 ( -1.864 0.000 -6.697) 6.951 16.442 ( -2.775 0.000 0.941) 2.930 16.523 ( -5.393 0.000 -1.942) 5.732 17.035 ( 0.169 0.000 5.673) 5.676 17.293 ( -7.556 0.000 -3.776) 8.447 18.393 ( 2.341 0.000 0.167) 2.347 18.427 ( 1.596 0.000 -1.035) 1.902 ======================= Grid point 38 (16/36) ======================= q-point: ( 0.43 0.00 0.25) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 2.32e-04 2.32e-04 2.32e-04 2.32e-04 2.32e-04 2.32e-04 2.32e-04 2.32e-04 2.32e-04 2.32e-04 2.32e-04 2.32e-04 2.32e-04 2.32e-04 2.32e-04 2.32e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 Number of triplets: 42 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.808 ( 7.398 0.000 0.308) 7.404 0.918 ( -3.750 0.000 -4.503) 5.860 1.111 ( 13.443 0.000 3.742) 13.954 1.309 ( 2.757 0.000 3.749) 4.654 1.340 ( -8.961 0.000 -3.582) 9.650 1.363 ( -2.430 0.000 3.550) 4.302 1.549 ( 4.899 0.000 -2.791) 5.638 1.622 ( -2.420 0.000 -2.477) 3.463 1.642 ( 5.136 0.000 3.471) 6.199 1.730 ( -2.573 0.000 2.392) 3.513 1.777 ( 3.356 0.000 1.198) 3.564 1.808 ( 0.686 0.000 1.297) 1.467 1.833 ( 2.436 0.000 3.815) 4.526 1.872 ( -1.360 0.000 -0.403) 1.419 1.918 ( 3.507 0.000 2.677) 4.412 1.975 ( 2.961 0.000 3.537) 4.613 2.001 ( -1.953 0.000 4.001) 4.452 2.080 ( 14.365 0.000 -0.610) 14.378 2.083 ( -5.949 0.000 -1.840) 6.227 2.131 ( 2.405 0.000 1.219) 2.697 2.202 ( -4.355 0.000 0.837) 4.435 2.231 ( -0.791 0.000 -6.945) 6.990 2.312 ( 2.077 0.000 -0.180) 2.085 2.370 ( -3.739 0.000 -0.514) 3.774 2.387 ( -0.283 0.000 -3.715) 3.726 2.459 ( 1.238 0.000 7.329) 7.433 2.469 ( -4.955 0.000 -4.675) 6.812 2.497 ( -2.136 0.000 4.466) 4.950 2.543 ( 1.738 0.000 -0.016) 1.738 2.554 ( 2.661 0.000 1.087) 2.874 2.565 ( -0.296 0.000 -0.448) 0.537 2.608 ( -1.824 0.000 -2.488) 3.085 2.683 ( 2.388 0.000 0.132) 2.392 2.739 ( -2.807 0.000 -2.803) 3.966 2.794 ( 0.847 0.000 -1.044) 1.345 2.803 ( 0.903 0.000 -1.153) 1.465 2.842 ( 0.845 0.000 -0.932) 1.258 2.846 ( 4.005 0.000 -4.541) 6.055 2.853 ( -0.189 0.000 -1.378) 1.391 2.898 ( -1.182 0.000 0.112) 1.187 2.922 ( 2.306 0.000 2.017) 3.063 2.971 ( -2.316 0.000 2.045) 3.090 2.995 ( 1.147 0.000 -0.331) 1.194 3.025 ( -1.695 0.000 0.085) 1.698 3.029 ( 0.251 0.000 3.148) 3.158 3.118 ( -7.024 0.000 3.676) 7.928 3.138 ( 1.054 0.000 0.574) 1.200 3.196 ( -4.392 0.000 0.827) 4.469 3.230 ( 1.256 0.000 0.680) 1.428 3.238 ( 3.320 0.000 1.721) 3.739 3.262 ( -1.291 0.000 2.223) 2.571 3.282 ( -0.804 0.000 0.972) 1.262 3.337 ( 3.157 0.000 0.725) 3.239 3.393 ( 2.911 0.000 -2.264) 3.688 3.395 ( -1.667 0.000 -0.403) 1.715 3.403 ( 3.017 0.000 -2.063) 3.655 3.462 ( 5.013 0.000 1.181) 5.150 3.494 ( 0.163 0.000 1.242) 1.253 3.548 ( -4.528 0.000 -0.712) 4.584 3.552 ( -3.124 0.000 -0.876) 3.244 3.595 ( 0.953 0.000 1.122) 1.472 3.631 ( -3.463 0.000 -0.380) 3.483 3.664 ( 0.715 0.000 -1.205) 1.401 3.732 ( -5.368 0.000 -1.390) 5.545 3.867 ( 7.008 0.000 -3.312) 7.751 3.990 ( -4.907 0.000 -6.986) 8.538 4.158 ( 1.492 0.000 2.082) 2.561 4.183 ( -1.009 0.000 2.237) 2.454 4.276 ( 3.871 0.000 -1.140) 4.035 4.329 ( -1.228 0.000 -3.409) 3.624 4.455 ( 5.397 0.000 -2.380) 5.898 4.473 ( 4.602 0.000 -1.610) 4.876 4.560 ( -4.397 0.000 0.057) 4.398 4.608 ( -5.689 0.000 -1.479) 5.878 4.848 ( 1.247 0.000 3.522) 3.736 4.897 ( -3.745 0.000 1.391) 3.995 5.022 ( 2.227 0.000 2.069) 3.040 5.061 ( -1.863 0.000 1.289) 2.265 5.586 ( -0.258 0.000 -0.007) 0.259 5.588 ( -0.444 0.000 -0.060) 0.448 5.818 ( 2.087 0.000 1.352) 2.487 5.860 ( -2.098 0.000 -0.149) 2.103 6.184 ( 1.562 0.000 0.495) 1.638 6.218 ( -1.806 0.000 -0.732) 1.948 11.125 ( 0.836 0.000 -0.915) 1.239 11.139 ( -0.653 0.000 -1.441) 1.582 11.201 ( -0.265 0.000 0.554) 0.614 11.208 ( -0.876 0.000 0.331) 0.937 11.382 ( 0.242 0.000 -0.011) 0.242 11.389 ( -0.424 0.000 -0.148) 0.449 12.120 ( 0.504 0.000 -0.359) 0.619 12.134 ( -0.767 0.000 -0.409) 0.869 12.534 ( 2.961 0.000 1.008) 3.127 12.540 ( 2.346 0.000 0.799) 2.479 13.493 ( 3.286 0.000 -0.607) 3.342 13.604 ( -7.244 0.000 -5.356) 9.009 13.812 ( 1.227 0.000 1.169) 1.695 13.829 ( -0.069 0.000 0.751) 0.754 14.119 ( 1.996 0.000 2.143) 2.928 14.153 ( -1.477 0.000 0.907) 1.733 14.892 ( 13.341 0.000 11.379) 17.534 15.112 ( -8.715 0.000 2.667) 9.113 16.407 ( -0.406 0.000 -0.010) 0.406 16.435 ( -3.212 0.000 -0.984) 3.360 17.067 ( 3.110 0.000 2.282) 3.857 17.157 ( -6.029 0.000 -0.956) 6.104 18.432 ( 1.473 0.000 -0.344) 1.513 18.445 ( 0.172 0.000 -0.809) 0.828 ======================= Grid point 42 (17/36) ======================= q-point: ( 0.00 0.25 0.25) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 2.32e-04 2.32e-04 2.32e-04 2.32e-04 2.32e-04 2.32e-04 2.32e-04 2.32e-04 2.32e-04 2.32e-04 2.32e-04 2.32e-04 2.32e-04 2.32e-04 2.32e-04 2.32e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 Number of triplets: 32 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.529 ( 0.000 9.297 14.549) 17.266 0.684 ( 0.000 13.657 14.647) 20.027 1.048 ( 0.000 14.676 15.950) 21.674 1.092 ( 0.000 -7.405 4.238) 8.532 1.144 ( 0.000 6.149 -3.744) 7.199 1.238 ( 0.000 0.200 -1.823) 1.834 1.243 ( 0.000 8.014 -11.905) 14.351 1.316 ( 0.000 0.784 -1.515) 1.706 1.537 ( 0.000 2.793 -2.752) 3.922 1.625 ( 0.000 -1.599 4.008) 4.315 1.722 ( 0.000 2.502 -1.235) 2.791 1.762 ( 0.000 4.304 0.042) 4.304 1.804 ( 0.000 2.280 0.994) 2.487 1.893 ( 0.000 12.035 0.190) 12.037 1.915 ( 0.000 2.180 2.701) 3.471 1.957 ( 0.000 4.403 -3.296) 5.500 1.966 ( 0.000 -1.787 -1.767) 2.514 1.968 ( 0.000 0.435 2.159) 2.203 2.192 ( 0.000 2.096 4.645) 5.096 2.209 ( 0.000 -4.927 -0.402) 4.944 2.230 ( 0.000 -1.496 6.060) 6.242 2.270 ( 0.000 -7.844 -1.221) 7.939 2.332 ( 0.000 -2.865 -2.779) 3.992 2.365 ( 0.000 3.284 -0.589) 3.336 2.373 ( 0.000 -0.725 -5.629) 5.675 2.380 ( 0.000 -3.279 1.704) 3.696 2.479 ( 0.000 -4.404 -0.137) 4.407 2.481 ( 0.000 -1.943 -0.452) 1.995 2.539 ( 0.000 -1.659 -0.830) 1.855 2.556 ( 0.000 -5.369 0.093) 5.370 2.613 ( 0.000 1.227 -7.207) 7.311 2.636 ( 0.000 -0.216 -3.082) 3.090 2.647 ( 0.000 -0.173 1.752) 1.760 2.700 ( 0.000 -4.522 1.109) 4.656 2.760 ( 0.000 -1.582 -1.417) 2.124 2.769 ( 0.000 -1.921 0.407) 1.963 2.787 ( 0.000 -0.108 -0.072) 0.129 2.829 ( 0.000 -4.944 0.598) 4.980 2.861 ( 0.000 -1.831 1.725) 2.516 2.901 ( 0.000 6.115 -1.892) 6.401 2.920 ( 0.000 1.435 -0.104) 1.438 3.001 ( 0.000 -4.881 -3.653) 6.097 3.021 ( 0.000 -0.219 -1.276) 1.294 3.056 ( 0.000 -0.087 1.422) 1.425 3.066 ( 0.000 1.774 3.506) 3.929 3.129 ( 0.000 -1.190 0.807) 1.437 3.167 ( 0.000 0.570 -3.165) 3.216 3.171 ( 0.000 1.607 0.121) 1.612 3.184 ( 0.000 3.069 -2.472) 3.941 3.201 ( 0.000 5.014 -0.087) 5.015 3.245 ( 0.000 -0.305 0.688) 0.753 3.297 ( 0.000 1.475 -4.850) 5.069 3.351 ( 0.000 -2.154 -0.043) 2.155 3.364 ( 0.000 2.080 -1.878) 2.802 3.421 ( 0.000 -1.159 2.790) 3.022 3.447 ( 0.000 -1.290 -2.518) 2.829 3.480 ( 0.000 1.015 -0.648) 1.204 3.510 ( 0.000 7.120 0.007) 7.120 3.518 ( 0.000 0.213 2.906) 2.914 3.658 ( 0.000 -0.408 -1.445) 1.502 3.697 ( 0.000 0.267 -1.541) 1.564 3.699 ( 0.000 -0.457 1.381) 1.455 3.824 ( 0.000 -3.917 1.777) 4.302 3.858 ( 0.000 -8.009 -4.665) 9.269 3.883 ( 0.000 5.766 6.049) 8.357 3.969 ( 0.000 -0.629 2.619) 2.694 3.980 ( 0.000 -2.262 2.830) 3.623 4.062 ( 0.000 1.752 -1.116) 2.077 4.193 ( 0.000 -1.626 -0.604) 1.735 4.212 ( 0.000 -0.097 -3.676) 3.677 4.297 ( 0.000 2.820 1.024) 3.000 4.343 ( 0.000 -0.633 2.475) 2.555 4.608 ( 0.000 -9.180 0.968) 9.231 4.608 ( 0.000 -10.215 -1.091) 10.273 4.847 ( 0.000 -1.619 0.565) 1.715 4.852 ( 0.000 -3.267 2.095) 3.881 5.254 ( 0.000 8.400 0.451) 8.412 5.303 ( 0.000 9.728 -1.291) 9.814 5.575 ( 0.000 -2.866 1.438) 3.206 5.606 ( 0.000 -1.883 0.519) 1.953 5.813 ( 0.000 5.757 2.927) 6.458 5.986 ( 0.000 3.945 -2.824) 4.852 6.092 ( 0.000 -3.894 2.195) 4.470 6.235 ( 0.000 -4.445 -2.746) 5.225 11.172 ( 0.000 7.489 0.150) 7.491 11.222 ( 0.000 6.315 -1.593) 6.513 11.356 ( 0.000 7.797 -0.983) 7.859 11.357 ( 0.000 5.720 -0.723) 5.766 11.448 ( 0.000 1.049 0.242) 1.077 11.458 ( 0.000 0.494 -1.087) 1.194 11.924 ( 0.000 -15.293 1.011) 15.327 11.982 ( 0.000 -13.684 -1.085) 13.727 12.471 ( 0.000 19.659 2.985) 19.885 12.670 ( 0.000 26.053 -8.743) 27.481 13.595 ( 0.000 -13.351 8.418) 15.783 13.704 ( 0.000 -0.192 0.343) 0.393 13.770 ( 0.000 -9.938 0.378) 9.945 13.812 ( 0.000 3.566 -0.595) 3.615 13.892 ( 0.000 -5.766 11.050) 12.464 14.260 ( 0.000 -6.672 -4.308) 7.942 14.570 ( 0.000 14.109 9.346) 16.924 15.253 ( 0.000 16.718 -24.414) 29.590 16.079 ( 0.000 -27.143 6.905) 28.007 16.423 ( 0.000 -18.661 -6.878) 19.888 17.492 ( 0.000 24.657 3.933) 24.969 17.714 ( 0.000 16.220 -4.010) 16.709 18.239 ( 0.000 -8.585 0.905) 8.633 18.292 ( 0.000 -7.406 -0.991) 7.472 ======================= Grid point 43 (18/36) ======================= q-point: ( 0.14 0.25 0.25) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 2.32e-04 2.32e-04 2.32e-04 2.32e-04 2.32e-04 2.32e-04 2.32e-04 2.32e-04 2.32e-04 2.32e-04 2.32e-04 2.32e-04 2.32e-04 2.32e-04 2.32e-04 2.32e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 Number of triplets: 56 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.674 ( 10.255 8.227 12.033) 17.822 0.795 ( 10.090 15.114 8.762) 20.174 1.128 ( 3.874 -1.009 1.535) 4.287 1.172 ( 3.454 -1.030 -0.783) 3.688 1.181 ( 12.090 10.780 13.623) 21.165 1.239 ( 1.524 4.260 -3.965) 6.016 1.319 ( 5.724 3.871 -8.042) 10.603 1.365 ( 4.874 1.443 -0.602) 5.119 1.552 ( 1.561 1.958 -3.133) 4.011 1.629 ( -0.337 -0.159 2.161) 2.193 1.733 ( 0.984 1.444 -0.078) 1.749 1.778 ( 1.070 2.562 0.825) 2.896 1.812 ( -0.344 4.876 1.552) 5.128 1.873 ( -0.083 6.015 -2.225) 6.414 1.891 ( -1.451 2.519 3.276) 4.380 1.920 ( 0.543 0.024 -0.072) 0.548 2.003 ( 2.791 4.216 -0.203) 5.061 2.033 ( 1.874 3.173 3.425) 5.031 2.159 ( -3.355 -2.777 0.696) 4.411 2.189 ( 0.638 -0.475 5.236) 5.296 2.243 ( -2.497 0.619 -2.497) 3.585 2.283 ( 2.111 -2.357 2.883) 4.280 2.315 ( 0.500 -9.891 -0.570) 9.920 2.378 ( 0.626 -4.505 -0.316) 4.560 2.404 ( 2.351 1.401 -5.261) 5.931 2.416 ( 2.228 1.985 0.181) 2.990 2.451 ( -0.888 -0.616 -2.213) 2.463 2.486 ( -1.570 -4.128 2.605) 5.128 2.534 ( 0.481 0.391 -3.357) 3.413 2.537 ( -2.547 -5.187 0.794) 5.833 2.622 ( 0.509 -0.165 -3.622) 3.661 2.623 ( -1.549 -2.478 -0.643) 2.993 2.642 ( 0.289 -1.111 -0.673) 1.331 2.697 ( -1.323 -0.349 -1.383) 1.945 2.718 ( -2.104 -2.285 -1.241) 3.345 2.761 ( -2.059 -0.125 -0.727) 2.187 2.772 ( -0.037 -1.738 -1.032) 2.022 2.821 ( 0.792 -4.062 -0.820) 4.219 2.870 ( -0.289 4.167 2.112) 4.681 2.926 ( 0.085 -4.314 -2.513) 4.993 2.929 ( 1.797 1.903 -1.057) 2.823 2.999 ( -0.596 -2.981 -2.414) 3.882 3.019 ( -0.895 -0.074 0.380) 0.975 3.039 ( -1.587 3.721 2.306) 4.657 3.070 ( -0.489 -0.669 0.516) 0.976 3.104 ( 0.592 -0.173 -0.383) 0.726 3.134 ( -0.667 -3.191 -0.042) 3.261 3.157 ( -0.813 1.892 -1.781) 2.723 3.202 ( 0.355 0.552 0.461) 0.802 3.227 ( 0.670 5.725 0.203) 5.768 3.259 ( 0.077 0.910 -1.537) 1.788 3.263 ( -1.398 -0.886 -2.810) 3.261 3.337 ( 0.473 0.296 0.342) 0.654 3.358 ( -1.265 -0.507 0.368) 1.411 3.406 ( 1.193 -1.667 1.299) 2.427 3.478 ( -1.158 2.528 2.375) 3.657 3.492 ( 0.408 1.828 1.105) 2.175 3.526 ( 1.999 0.357 0.313) 2.055 3.561 ( 2.681 2.039 0.030) 3.369 3.615 ( -4.328 3.181 -0.375) 5.384 3.673 ( -1.573 0.122 -2.431) 2.898 3.684 ( 0.443 -1.414 -0.745) 1.659 3.744 ( -3.813 -0.224 1.842) 4.240 3.837 ( -0.872 -3.166 -0.982) 3.427 3.857 ( -4.043 2.590 4.183) 6.368 3.989 ( 3.311 -0.208 0.829) 3.420 4.046 ( 3.808 -3.212 2.165) 5.432 4.123 ( 2.653 -0.945 -2.345) 3.665 4.221 ( 2.147 -0.118 -2.967) 3.664 4.247 ( 3.894 -0.483 -3.694) 5.389 4.297 ( -0.603 0.973 1.466) 1.860 4.349 ( 0.956 -0.751 1.295) 1.776 4.596 ( -1.274 -8.629 1.213) 8.807 4.622 ( 1.059 -9.514 -1.309) 9.662 4.819 ( -2.566 -2.406 1.645) 3.883 4.829 ( -2.306 -2.517 1.176) 3.611 5.250 ( -0.392 8.365 0.643) 8.399 5.286 ( -1.529 10.193 -0.810) 10.339 5.568 ( -0.579 -3.103 1.213) 3.382 5.597 ( -0.889 -2.156 0.356) 2.359 5.820 ( 0.669 5.535 2.798) 6.238 5.978 ( -0.898 4.342 -2.548) 5.114 6.092 ( 0.119 -4.293 2.187) 4.820 6.225 ( -0.986 -4.494 -2.502) 5.237 11.178 ( 0.687 7.511 0.152) 7.544 11.225 ( 0.264 6.210 -1.303) 6.351 11.338 ( -1.551 6.352 -0.645) 6.570 11.344 ( -1.264 7.656 -0.936) 7.816 11.436 ( -1.091 0.835 -0.011) 1.373 11.448 ( -0.921 1.232 -0.494) 1.616 11.928 ( 0.326 -15.115 0.679) 15.134 11.980 ( -0.244 -13.880 -1.011) 13.919 12.517 ( 4.466 18.661 2.835) 19.397 12.671 ( 0.796 25.178 -4.902) 25.664 13.488 ( -7.350 -11.050 9.518) 16.331 13.687 ( -1.540 -5.403 -1.476) 5.809 13.758 ( 2.782 -2.482 -0.083) 3.729 13.846 ( 3.186 6.277 -1.852) 7.279 14.088 ( 11.314 -7.139 7.997) 15.586 14.291 ( 3.436 -2.011 -1.293) 4.186 14.550 ( -1.816 15.044 9.549) 17.911 15.203 ( -4.618 10.282 -19.121) 22.196 16.002 ( -5.909 -30.300 8.046) 31.902 16.345 ( -7.573 -21.203 -6.404) 23.407 17.489 ( -0.267 25.364 3.503) 25.606 17.684 ( -2.895 17.913 -3.467) 18.474 18.255 ( 1.472 -8.873 0.771) 9.028 18.305 ( 1.214 -7.915 -1.022) 8.072 ======================= Grid point 44 (19/36) ======================= q-point: ( 0.29 0.25 0.25) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 2.32e-04 2.32e-04 2.32e-04 2.32e-04 2.32e-04 2.32e-04 2.32e-04 2.32e-04 2.32e-04 2.32e-04 2.32e-04 2.32e-04 2.32e-04 2.32e-04 2.32e-04 2.32e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 Number of triplets: 56 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.887 ( 11.627 6.218 7.812) 15.326 0.978 ( 7.712 18.741 4.686) 20.801 1.168 ( 0.849 10.860 -4.446) 11.766 1.266 ( 3.778 -7.066 2.001) 8.258 1.305 ( 5.428 5.335 1.180) 7.702 1.429 ( 5.025 1.654 -2.867) 6.017 1.436 ( 7.038 0.931 -3.858) 8.080 1.508 ( 8.418 -0.591 4.417) 9.525 1.590 ( -0.487 1.042 -1.407) 1.818 1.622 ( 4.893 -0.234 -2.767) 5.626 1.752 ( 2.291 2.051 4.367) 5.341 1.791 ( 0.412 5.033 4.262) 6.608 1.820 ( 1.908 2.924 2.294) 4.178 1.876 ( -0.174 -0.469 2.013) 2.074 1.915 ( 3.325 3.856 0.469) 5.113 1.952 ( 2.234 0.718 0.583) 2.418 2.020 ( -1.315 3.038 4.480) 5.570 2.063 ( 1.202 5.399 2.015) 5.887 2.100 ( -1.741 -0.993 0.701) 2.123 2.177 ( -3.245 -2.019 -2.254) 4.437 2.221 ( 1.588 0.456 1.415) 2.175 2.296 ( -0.494 -1.895 2.306) 3.026 2.333 ( 0.060 -2.012 -1.817) 2.712 2.388 ( -0.464 -0.864 -0.245) 1.011 2.417 ( -1.994 -3.242 -0.166) 3.810 2.427 ( -0.039 -4.717 2.700) 5.435 2.447 ( -2.983 -2.353 0.671) 3.858 2.463 ( 0.103 0.571 -1.073) 1.220 2.479 ( 0.857 -1.703 -3.377) 3.878 2.544 ( -0.098 1.783 -1.756) 2.504 2.602 ( 0.193 -3.402 -2.751) 4.379 2.619 ( -2.507 0.044 -2.268) 3.381 2.644 ( 0.446 -1.347 0.742) 1.601 2.671 ( 0.773 -0.904 -2.868) 3.105 2.698 ( -0.836 -1.681 -4.355) 4.743 2.730 ( 0.399 -3.232 -0.491) 3.294 2.804 ( 2.585 -0.046 0.203) 2.593 2.837 ( -0.198 -2.169 -0.212) 2.189 2.863 ( 0.143 0.093 0.169) 0.240 2.908 ( -1.375 -3.880 -2.695) 4.920 2.954 ( -0.717 3.369 1.091) 3.613 2.975 ( -0.073 -4.251 -1.250) 4.432 2.979 ( -1.439 -1.161 0.406) 1.893 3.004 ( -1.781 4.345 -1.291) 4.870 3.083 ( 1.347 -1.142 -1.432) 2.273 3.110 ( -1.683 -4.342 0.541) 4.688 3.150 ( 1.902 -0.321 -0.713) 2.057 3.162 ( 1.822 0.302 -0.047) 1.848 3.209 ( 0.838 0.484 1.117) 1.477 3.247 ( 2.107 1.328 1.463) 2.888 3.253 ( 0.591 0.630 -1.141) 1.431 3.284 ( 0.592 0.248 1.374) 1.517 3.326 ( -2.391 -2.834 0.157) 3.711 3.360 ( 1.248 1.671 1.250) 2.431 3.411 ( -4.225 3.073 2.900) 5.975 3.417 ( 0.438 1.020 1.650) 1.989 3.488 ( -0.322 1.924 2.760) 3.380 3.522 ( -3.564 2.030 -0.286) 4.111 3.582 ( 2.058 1.929 -1.118) 3.034 3.603 ( 1.035 0.455 -0.789) 1.378 3.650 ( -2.894 -0.448 -0.380) 2.953 3.670 ( -0.503 0.361 -4.305) 4.349 3.731 ( 0.690 -0.825 0.212) 1.096 3.776 ( -2.011 1.816 3.256) 4.236 3.816 ( -1.313 3.639 1.025) 4.002 4.042 ( 0.425 -0.512 -4.461) 4.510 4.101 ( 2.596 -1.930 2.075) 3.843 4.182 ( 3.528 -0.648 0.513) 3.624 4.249 ( -0.489 3.557 -0.646) 3.648 4.283 ( 0.898 -3.834 -1.414) 4.184 4.332 ( 4.328 -1.588 -4.413) 6.382 4.379 ( 2.007 -1.993 -0.670) 2.907 4.558 ( -2.478 -7.023 1.792) 7.659 4.634 ( -0.181 -7.578 -1.776) 7.786 4.755 ( -3.845 -3.858 1.958) 5.788 4.770 ( -3.465 -2.878 0.905) 4.595 5.241 ( -0.375 9.112 1.102) 9.186 5.257 ( -1.132 10.889 0.152) 10.949 5.556 ( -0.567 -3.412 0.763) 3.542 5.576 ( -1.182 -2.638 0.157) 2.895 5.839 ( 1.317 5.039 2.261) 5.678 5.952 ( -1.724 4.601 -1.657) 5.186 6.101 ( 0.899 -4.783 1.675) 5.147 6.198 ( -1.691 -4.606 -1.785) 5.221 11.197 ( 1.089 7.235 0.070) 7.317 11.229 ( -0.017 5.742 -0.662) 5.780 11.304 ( -1.668 7.085 -0.478) 7.294 11.315 ( -1.442 8.897 -0.965) 9.065 11.414 ( -0.954 0.438 -0.144) 1.059 11.427 ( -1.114 1.010 -0.273) 1.529 11.935 ( 0.338 -14.720 0.010) 14.723 11.971 ( -0.647 -14.237 -0.876) 14.278 12.623 ( 5.673 16.723 2.459) 17.829 12.708 ( 2.470 21.190 -0.770) 21.348 13.393 ( -2.144 -8.992 4.976) 10.499 13.627 ( -5.740 -11.269 -5.685) 13.866 13.814 ( 3.773 5.066 2.121) 6.663 13.908 ( 2.434 9.135 -1.531) 9.577 14.293 ( 7.777 4.947 4.593) 10.298 14.403 ( 8.512 5.422 1.889) 10.267 14.518 ( -0.299 7.472 12.081) 14.207 15.088 ( -7.188 -2.043 -10.036) 12.513 15.906 ( -3.151 -33.885 5.689) 34.503 16.161 ( -10.126 -26.391 -4.425) 28.611 17.487 ( 0.243 26.280 2.391) 26.389 17.615 ( -3.819 21.451 -2.108) 21.890 18.290 ( 1.981 -9.499 0.376) 9.711 18.329 ( 1.042 -8.960 -1.000) 9.076 ======================= Grid point 45 (20/36) ======================= q-point: ( 0.43 0.25 0.25) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 2.32e-04 2.32e-04 2.32e-04 2.32e-04 2.32e-04 2.32e-04 2.32e-04 2.32e-04 2.32e-04 2.32e-04 2.32e-04 2.32e-04 2.32e-04 2.32e-04 2.32e-04 2.32e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 Number of triplets: 56 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.097 ( 4.710 18.162 0.078) 18.763 1.115 ( 10.240 3.342 2.736) 11.113 1.164 ( -0.744 12.927 -3.470) 13.406 1.293 ( -4.092 -1.771 -0.320) 4.470 1.374 ( 2.099 7.783 4.265) 9.120 1.417 ( -1.808 2.762 0.250) 3.311 1.551 ( 4.474 -2.064 -0.905) 5.009 1.600 ( 4.167 -0.425 1.116) 4.334 1.609 ( -0.882 -2.438 0.960) 2.765 1.663 ( -1.305 2.519 -3.402) 4.430 1.773 ( 1.540 2.508 3.024) 4.220 1.818 ( -1.769 0.223 3.651) 4.063 1.891 ( 2.052 -0.484 3.033) 3.694 1.922 ( 2.039 -2.121 4.440) 5.326 1.959 ( 3.028 1.337 1.419) 3.601 1.987 ( 0.964 -1.380 -0.613) 1.792 2.047 ( 4.714 4.312 2.276) 6.782 2.059 ( 1.003 4.561 2.738) 5.414 2.102 ( -2.412 1.790 0.357) 3.025 2.136 ( 2.124 -1.374 0.756) 2.640 2.209 ( -2.532 2.296 -0.888) 3.532 2.281 ( -3.318 2.370 -2.534) 4.801 2.323 ( 0.216 0.912 -0.570) 1.097 2.339 ( -1.966 -2.199 0.543) 2.999 2.368 ( -0.260 -3.689 1.540) 4.006 2.394 ( -1.957 -7.449 0.652) 7.729 2.451 ( 1.774 -1.042 -0.959) 2.269 2.491 ( 2.316 -3.194 -0.561) 3.985 2.521 ( -2.011 -1.749 -2.659) 3.765 2.530 ( 1.314 0.210 -0.562) 1.444 2.541 ( -2.285 3.520 -5.255) 6.725 2.590 ( -2.670 -1.476 -1.870) 3.578 2.662 ( 1.634 -4.627 0.529) 4.936 2.685 ( 0.705 -4.262 0.200) 4.325 2.725 ( 1.074 -3.386 -2.340) 4.253 2.778 ( -0.478 -3.587 1.849) 4.064 2.797 ( 2.362 -0.427 -2.245) 3.286 2.848 ( 0.707 0.701 2.118) 2.341 2.862 ( 0.412 -1.447 -1.228) 1.942 2.888 ( -1.328 -1.188 0.087) 1.784 2.935 ( -0.199 -0.482 1.339) 1.438 2.965 ( 0.487 1.135 -1.674) 2.081 2.985 ( 0.925 0.762 -1.457) 1.887 3.003 ( -0.793 0.442 -1.732) 1.956 3.090 ( 0.124 -0.669 1.087) 1.283 3.121 ( 2.497 -0.311 0.021) 2.516 3.142 ( -4.946 1.989 0.263) 5.338 3.163 ( -1.133 0.288 0.176) 1.182 3.212 ( 1.495 0.000 -0.648) 1.630 3.246 ( -1.499 -0.312 1.389) 2.068 3.267 ( 1.089 -2.130 0.183) 2.399 3.292 ( -0.106 -2.233 0.874) 2.400 3.338 ( 3.160 2.354 3.217) 5.087 3.372 ( 0.149 1.617 1.574) 2.262 3.392 ( 1.464 0.020 0.166) 1.473 3.417 ( -1.165 1.314 1.560) 2.349 3.462 ( -0.724 0.081 -0.084) 0.733 3.487 ( -1.099 0.348 -1.702) 2.056 3.577 ( -2.021 -2.325 0.870) 3.201 3.591 ( -2.156 -2.141 -0.035) 3.039 3.616 ( 1.109 2.659 -1.316) 3.167 3.648 ( -1.827 3.306 -2.569) 4.568 3.727 ( 1.245 5.645 2.474) 6.288 3.768 ( -2.163 4.776 2.779) 5.934 3.861 ( 6.418 1.244 -3.707) 7.515 3.987 ( -5.395 0.135 -5.315) 7.575 4.156 ( 2.416 -0.612 1.542) 2.931 4.194 ( -1.658 -0.085 1.307) 2.113 4.274 ( 2.781 -0.034 -1.208) 3.032 4.303 ( 0.028 -2.026 -2.641) 3.329 4.402 ( 2.745 -5.561 -1.026) 6.286 4.432 ( 1.578 -4.926 -1.857) 5.496 4.526 ( 1.187 -1.379 1.010) 2.081 4.602 ( -3.646 -1.051 -2.017) 4.297 4.690 ( -1.622 -8.108 1.500) 8.404 4.706 ( -2.665 -5.803 0.816) 6.438 5.239 ( 0.146 10.387 1.372) 10.478 5.244 ( -0.344 10.900 1.067) 10.958 5.549 ( -0.056 -3.453 0.328) 3.469 5.556 ( -0.749 -3.126 0.107) 3.217 5.871 ( 1.959 4.666 1.147) 5.189 5.913 ( -2.163 4.571 -0.313) 5.067 6.126 ( 1.621 -4.882 0.610) 5.180 6.162 ( -1.912 -4.763 -0.672) 5.177 11.214 ( 0.609 6.349 -0.194) 6.381 11.224 ( -0.431 5.581 -0.301) 5.606 11.284 ( -0.190 8.529 -0.357) 8.538 11.293 ( -0.851 9.332 -0.660) 9.394 11.403 ( -0.148 0.033 -0.315) 0.350 11.409 ( -0.664 0.351 -0.342) 0.826 11.943 ( 0.549 -14.547 -0.504) 14.566 11.956 ( -0.787 -14.490 -0.756) 14.531 12.715 ( 3.274 15.871 1.934) 16.320 12.742 ( 0.481 17.361 1.081) 17.402 13.401 ( 2.838 -8.748 0.581) 9.215 13.496 ( -6.539 -10.330 -3.363) 12.680 13.889 ( 3.269 9.054 1.513) 9.744 13.928 ( -0.526 10.175 -0.004) 10.189 14.392 ( 3.647 16.505 4.589) 17.515 14.448 ( -2.043 22.436 4.353) 22.945 14.682 ( 12.975 -15.331 6.016) 20.966 14.916 ( -10.490 -10.674 -1.907) 15.087 15.893 ( 1.980 -33.742 2.031) 33.861 15.985 ( -7.248 -30.942 -1.408) 31.811 17.503 ( 1.477 26.220 0.957) 26.279 17.546 ( -2.963 24.582 -0.573) 24.767 18.325 ( 1.359 -9.939 -0.177) 10.033 18.339 ( -0.102 -9.774 -0.696) 9.799 ======================= Grid point 49 (21/36) ======================= q-point: ( 0.00 -0.50 0.25) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 2.32e-04 2.32e-04 2.32e-04 2.32e-04 2.32e-04 2.32e-04 2.32e-04 2.32e-04 2.32e-04 2.32e-04 2.32e-04 2.32e-04 2.32e-04 2.32e-04 2.32e-04 2.32e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 Number of triplets: 24 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.790 ( 0.000 -13.984 8.387) 16.306 0.790 ( 0.000 13.984 8.387) 16.306 0.935 ( 0.000 -11.616 11.273) 16.187 0.935 ( 0.000 11.616 11.273) 16.187 1.264 ( 0.000 -4.987 -6.183) 7.944 1.264 ( 0.000 4.987 -6.183) 7.944 1.452 ( 0.000 -0.677 -5.104) 5.149 1.452 ( 0.000 0.677 -5.104) 5.149 1.653 ( 0.000 -2.569 -0.920) 2.729 1.653 ( 0.000 2.569 -0.920) 2.729 1.806 ( 0.000 -9.008 2.354) 9.311 1.806 ( 0.000 9.008 2.354) 9.311 1.822 ( 0.000 -4.476 -1.052) 4.598 1.822 ( 0.000 4.476 -1.052) 4.598 2.007 ( 0.000 -1.093 1.568) 1.911 2.007 ( 0.000 1.093 1.568) 1.911 2.015 ( 0.000 -0.616 1.268) 1.409 2.015 ( 0.000 0.616 1.268) 1.409 2.115 ( 0.000 -6.145 3.764) 7.207 2.115 ( 0.000 6.145 3.764) 7.207 2.217 ( 0.000 -5.850 -2.041) 6.196 2.217 ( 0.000 5.850 -2.041) 6.196 2.304 ( 0.000 -3.517 4.488) 5.702 2.304 ( 0.000 3.517 4.488) 5.702 2.360 ( 0.000 -2.127 4.189) 4.698 2.360 ( 0.000 2.127 4.189) 4.698 2.424 ( 0.000 -0.384 1.448) 1.498 2.424 ( 0.000 0.384 1.448) 1.498 2.555 ( 0.000 -1.403 -6.684) 6.830 2.555 ( 0.000 1.403 -6.684) 6.830 2.595 ( 0.000 -0.892 -3.097) 3.223 2.595 ( 0.000 0.892 -3.097) 3.223 2.670 ( 0.000 -1.290 -1.761) 2.183 2.670 ( 0.000 1.290 -1.761) 2.183 2.700 ( 0.000 -1.239 1.466) 1.919 2.700 ( 0.000 1.239 1.466) 1.919 2.800 ( 0.000 -0.557 -2.488) 2.550 2.800 ( 0.000 0.557 -2.488) 2.550 2.849 ( 0.000 -4.899 -5.487) 7.356 2.849 ( 0.000 4.899 -5.487) 7.356 2.988 ( 0.000 -0.972 0.897) 1.322 2.988 ( 0.000 0.972 0.897) 1.322 3.025 ( 0.000 -2.659 -0.120) 2.662 3.025 ( 0.000 2.659 -0.120) 2.662 3.090 ( 0.000 -0.697 3.624) 3.690 3.090 ( 0.000 0.697 3.624) 3.690 3.207 ( 0.000 -2.486 -1.193) 2.758 3.207 ( 0.000 2.486 -1.193) 2.758 3.265 ( 0.000 -4.932 0.193) 4.936 3.265 ( 0.000 4.932 0.193) 4.936 3.302 ( 0.000 -2.453 -2.307) 3.367 3.302 ( 0.000 2.453 -2.307) 3.367 3.333 ( 0.000 -7.332 -2.901) 7.886 3.333 ( 0.000 7.332 -2.901) 7.886 3.400 ( 0.000 -0.246 -0.086) 0.261 3.400 ( 0.000 0.246 -0.086) 0.261 3.513 ( 0.000 -0.678 0.762) 1.020 3.513 ( 0.000 0.678 0.762) 1.020 3.638 ( 0.000 -2.111 -2.742) 3.460 3.638 ( 0.000 2.111 -2.742) 3.460 3.707 ( 0.000 -0.148 -2.815) 2.819 3.707 ( 0.000 0.148 -2.815) 2.819 3.755 ( 0.000 -1.199 2.300) 2.593 3.755 ( 0.000 1.199 2.300) 2.593 3.947 ( 0.000 -0.116 3.791) 3.793 3.947 ( 0.000 0.116 3.791) 3.793 4.029 ( 0.000 -6.346 3.734) 7.363 4.029 ( 0.000 6.346 3.734) 7.363 4.166 ( 0.000 -2.382 0.279) 2.398 4.166 ( 0.000 2.382 0.279) 2.398 4.365 ( 0.000 -0.649 -2.451) 2.536 4.365 ( 0.000 0.649 -2.451) 2.536 4.471 ( 0.000 -0.538 1.498) 1.591 4.471 ( 0.000 0.538 1.498) 1.591 4.824 ( 0.000 -0.195 -0.161) 0.252 4.824 ( 0.000 0.195 -0.161) 0.252 5.397 ( 0.000 -3.089 -1.344) 3.369 5.397 ( 0.000 3.089 -1.344) 3.369 5.548 ( 0.000 -2.410 2.453) 3.439 5.548 ( 0.000 2.410 2.453) 3.439 5.955 ( 0.000 -6.536 1.822) 6.785 5.955 ( 0.000 6.536 1.822) 6.785 6.118 ( 0.000 -5.769 -2.322) 6.219 6.118 ( 0.000 5.769 -2.322) 6.219 11.310 ( 0.000 -1.898 -1.915) 2.696 11.310 ( 0.000 1.898 -1.915) 2.696 11.414 ( 0.000 -0.809 0.920) 1.225 11.414 ( 0.000 0.809 0.920) 1.225 11.563 ( 0.000 -8.040 -0.733) 8.074 11.563 ( 0.000 8.040 -0.733) 8.074 11.662 ( 0.000 -9.583 0.269) 9.587 11.662 ( 0.000 9.583 0.269) 9.587 12.945 ( 0.000 -14.988 1.984) 15.119 12.945 ( 0.000 14.988 1.984) 15.119 13.416 ( 0.000 -12.890 2.579) 13.145 13.416 ( 0.000 12.890 2.579) 13.145 13.766 ( 0.000 -3.088 4.171) 5.189 13.766 ( 0.000 3.088 4.171) 5.189 14.015 ( 0.000 -10.855 -3.165) 11.307 14.015 ( 0.000 10.855 -3.165) 11.307 15.104 ( 0.000 -27.733 4.368) 28.075 15.104 ( 0.000 27.733 4.368) 28.075 15.991 ( 0.000 -17.987 -10.566) 20.861 15.991 ( 0.000 17.987 -10.566) 20.861 17.957 ( 0.000 -17.292 1.639) 17.369 17.957 ( 0.000 17.292 1.639) 17.369 18.058 ( 0.000 -13.824 -1.748) 13.934 18.058 ( 0.000 13.824 -1.748) 13.934 ======================= Grid point 51 (22/36) ======================= q-point: ( 0.14 -0.50 0.25) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 2.32e-04 2.32e-04 2.32e-04 2.32e-04 2.32e-04 2.32e-04 2.32e-04 2.32e-04 2.32e-04 2.32e-04 2.32e-04 2.32e-04 2.32e-04 2.32e-04 2.32e-04 2.32e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 Number of triplets: 42 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.900 ( 8.248 -11.890 6.926) 16.043 0.900 ( 8.248 11.890 6.926) 16.043 1.009 ( 8.311 -8.078 9.065) 14.714 1.009 ( 8.311 8.078 9.065) 14.714 1.321 ( 5.161 -3.842 -5.056) 8.183 1.321 ( 5.161 3.842 -5.056) 8.183 1.461 ( 1.281 -2.686 -4.692) 5.556 1.461 ( 1.281 2.686 -4.692) 5.556 1.676 ( 2.000 -2.746 -1.222) 3.610 1.676 ( 2.000 2.746 -1.222) 3.610 1.813 ( 0.190 -5.001 -0.406) 5.021 1.813 ( 0.190 5.001 -0.406) 5.021 1.839 ( 1.387 -8.421 1.399) 8.648 1.839 ( 1.387 8.421 1.399) 8.648 1.953 ( -1.669 -5.159 0.709) 5.468 1.953 ( -1.669 5.159 0.709) 5.468 2.063 ( 0.211 -5.271 2.745) 5.947 2.063 ( 0.211 5.271 2.745) 5.947 2.121 ( 2.765 -1.329 3.369) 4.556 2.121 ( 2.765 1.329 3.369) 4.556 2.190 ( -2.106 -5.576 2.555) 6.485 2.190 ( -2.106 5.576 2.555) 6.485 2.315 ( -0.842 -8.719 1.852) 8.953 2.315 ( -0.842 8.719 1.852) 8.953 2.378 ( 2.056 -4.299 3.967) 6.201 2.378 ( 2.056 4.299 3.967) 6.201 2.436 ( 1.267 -1.114 1.751) 2.431 2.436 ( 1.267 1.114 1.751) 2.431 2.537 ( -1.784 -3.946 -5.789) 7.230 2.537 ( -1.784 3.946 -5.789) 7.230 2.591 ( 0.673 -3.554 -2.831) 4.593 2.591 ( 0.673 3.554 -2.831) 4.593 2.663 ( -1.227 -4.244 -2.813) 5.238 2.663 ( -1.227 4.244 -2.813) 5.238 2.697 ( -0.463 -2.293 0.542) 2.401 2.697 ( -0.463 2.293 0.542) 2.401 2.799 ( 0.070 -0.168 -3.497) 3.502 2.799 ( 0.070 0.168 -3.497) 3.502 2.859 ( 0.914 -3.062 -5.971) 6.772 2.859 ( 0.914 3.062 -5.971) 6.772 2.983 ( -1.394 -3.167 0.637) 3.519 2.983 ( -1.394 3.167 0.637) 3.519 3.021 ( 0.106 -2.171 0.583) 2.251 3.021 ( 0.106 2.171 0.583) 2.251 3.095 ( 0.002 -1.348 2.756) 3.067 3.095 ( 0.002 1.348 2.756) 3.067 3.174 ( -4.030 -3.659 -2.347) 5.927 3.174 ( -4.030 3.659 -2.347) 5.927 3.226 ( -0.751 -0.030 -0.079) 0.756 3.226 ( -0.751 0.030 -0.079) 0.756 3.274 ( -0.231 -3.426 -0.135) 3.436 3.274 ( -0.231 3.426 -0.135) 3.436 3.356 ( -0.731 -2.671 -1.757) 3.279 3.356 ( -0.731 2.671 -1.757) 3.279 3.427 ( 2.775 -5.849 0.108) 6.475 3.427 ( 2.775 5.849 0.108) 6.475 3.524 ( -0.204 -1.362 1.289) 1.886 3.524 ( -0.204 1.362 1.289) 1.886 3.624 ( -0.900 -3.194 -1.137) 3.508 3.624 ( -0.900 3.194 -1.137) 3.508 3.679 ( -1.426 -2.247 0.806) 2.781 3.679 ( -1.426 2.247 0.806) 2.781 3.759 ( -0.089 -4.543 -1.430) 4.764 3.759 ( -0.089 4.543 -1.430) 4.764 3.963 ( 0.883 -3.431 2.145) 4.142 3.963 ( 0.883 3.431 2.145) 4.142 4.046 ( 2.265 -5.448 3.926) 7.087 4.046 ( 2.265 5.448 3.926) 7.087 4.203 ( 2.986 -1.676 -0.673) 3.489 4.203 ( 2.986 1.676 -0.673) 3.489 4.359 ( -0.777 -1.643 -2.568) 3.146 4.359 ( -0.777 1.643 -2.568) 3.146 4.482 ( 0.860 -0.987 1.124) 1.726 4.482 ( 0.860 0.987 1.124) 1.726 4.801 ( -2.331 -0.420 -0.062) 2.369 4.801 ( -2.331 0.420 -0.062) 2.369 5.394 ( -0.219 -2.854 -1.261) 3.127 5.394 ( -0.219 2.854 -1.261) 3.127 5.533 ( -1.471 -2.423 2.341) 3.677 5.533 ( -1.471 2.423 2.341) 3.677 5.959 ( 0.357 -6.499 1.886) 6.777 5.959 ( 0.357 6.499 1.886) 6.777 6.106 ( -1.114 -5.875 -2.164) 6.359 6.106 ( -1.114 5.875 -2.164) 6.359 11.315 ( 0.422 -1.743 -1.533) 2.359 11.315 ( 0.422 1.743 -1.533) 2.359 11.401 ( -1.256 -1.119 0.813) 1.869 11.401 ( -1.256 1.119 0.813) 1.869 11.564 ( 0.047 -7.692 -1.033) 7.761 11.564 ( 0.047 7.692 -1.033) 7.761 11.656 ( -0.661 -9.190 0.186) 9.216 11.656 ( -0.661 9.190 0.186) 9.216 12.970 ( 2.378 -14.620 1.942) 14.939 12.970 ( 2.378 14.620 1.942) 14.939 13.361 ( -4.653 -15.501 1.531) 16.256 13.361 ( -4.653 15.501 1.531) 16.256 13.848 ( 7.657 -7.110 4.491) 11.373 13.848 ( 7.657 7.110 4.491) 11.373 14.085 ( 6.128 -11.063 -1.960) 12.798 14.085 ( 6.128 11.063 -1.960) 12.798 15.092 ( -0.975 -27.853 4.111) 28.171 15.092 ( -0.975 27.853 4.111) 28.171 15.850 ( -13.056 -20.696 -8.492) 25.901 15.850 ( -13.056 20.696 -8.492) 25.901 17.964 ( 0.705 -17.697 1.460) 17.771 17.964 ( 0.705 17.697 1.460) 17.771 18.056 ( -0.268 -14.744 -1.579) 14.831 18.056 ( -0.268 14.744 -1.579) 14.831 ======================= Grid point 53 (23/36) ======================= q-point: ( 0.29 -0.50 0.25) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 2.32e-04 2.32e-04 2.32e-04 2.32e-04 2.32e-04 2.32e-04 2.32e-04 2.32e-04 2.32e-04 2.32e-04 2.32e-04 2.32e-04 2.32e-04 2.32e-04 2.32e-04 2.32e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 Number of triplets: 42 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.049 ( 7.463 -8.869 5.516) 12.837 1.049 ( 7.463 8.869 5.516) 12.837 1.214 ( 9.344 -2.904 3.128) 10.273 1.214 ( 9.344 2.904 3.128) 10.273 1.414 ( 3.900 -1.723 -2.818) 5.111 1.414 ( 3.900 1.723 -2.818) 5.111 1.532 ( 5.755 -1.823 -1.758) 6.287 1.532 ( 5.755 1.823 -1.758) 6.287 1.712 ( 1.072 -3.217 -1.217) 3.603 1.712 ( 1.072 3.217 -1.217) 3.603 1.801 ( -0.575 -7.920 -1.755) 8.133 1.801 ( -0.575 7.920 -1.755) 8.133 1.849 ( -1.015 -1.705 1.795) 2.676 1.849 ( -1.015 1.705 1.795) 2.676 1.948 ( 0.805 -5.815 0.671) 5.909 1.948 ( 0.805 5.815 0.671) 5.909 2.088 ( 3.154 -5.115 3.419) 6.914 2.088 ( 3.154 5.115 3.419) 6.914 2.137 ( -1.810 -5.591 4.059) 7.143 2.137 ( -1.810 5.591 4.059) 7.143 2.198 ( 2.397 -4.875 2.917) 6.166 2.198 ( 2.397 4.875 2.917) 6.166 2.272 ( -2.519 -7.457 3.280) 8.527 2.272 ( -2.519 7.457 3.280) 8.527 2.400 ( 0.019 -3.747 1.161) 3.923 2.400 ( 0.019 3.747 1.161) 3.923 2.451 ( 0.042 -2.258 1.627) 2.783 2.451 ( 0.042 2.258 1.627) 2.783 2.529 ( 0.530 -4.100 -4.380) 6.023 2.529 ( 0.530 4.100 -4.380) 6.023 2.597 ( -2.309 -3.461 -2.152) 4.684 2.597 ( -2.309 3.461 -2.152) 4.684 2.627 ( -0.820 -0.735 -4.276) 4.415 2.627 ( -0.820 0.735 -4.276) 4.415 2.712 ( 3.632 -4.679 1.055) 6.016 2.712 ( 3.632 4.679 1.055) 6.016 2.783 ( -2.617 -4.099 -5.477) 7.324 2.783 ( -2.617 4.099 -5.477) 7.324 2.881 ( 1.152 -2.471 -3.947) 4.797 2.881 ( 1.152 2.471 -3.947) 4.797 2.938 ( -1.646 -2.053 0.184) 2.638 2.938 ( -1.646 2.053 0.184) 2.638 3.030 ( -2.730 -3.205 1.296) 4.405 3.030 ( -2.730 3.205 1.296) 4.405 3.051 ( 0.674 -0.754 -1.148) 1.530 3.051 ( 0.674 0.754 -1.148) 1.530 3.162 ( 1.306 -0.759 -0.297) 1.540 3.162 ( 1.306 0.759 -0.297) 1.540 3.226 ( 0.674 -1.940 0.696) 2.169 3.226 ( 0.674 1.940 0.696) 2.169 3.261 ( -0.840 -1.348 -1.516) 2.196 3.261 ( -0.840 1.348 -1.516) 2.196 3.376 ( 2.289 -3.664 0.586) 4.360 3.376 ( 2.289 3.664 0.586) 4.360 3.452 ( -1.055 -4.111 0.481) 4.271 3.452 ( -1.055 4.111 0.481) 4.271 3.488 ( -2.150 -1.461 3.709) 4.529 3.488 ( -2.150 1.461 3.709) 4.529 3.591 ( -3.089 -2.260 1.042) 3.967 3.591 ( -3.089 2.260 1.042) 3.967 3.681 ( 1.475 -3.784 -0.816) 4.143 3.681 ( 1.475 3.784 -0.816) 4.143 3.758 ( 0.212 -3.082 -1.871) 3.612 3.758 ( 0.212 3.082 -1.871) 3.612 3.984 ( 1.584 -6.384 0.536) 6.599 3.984 ( 1.584 6.384 0.536) 6.599 4.100 ( 2.263 -3.756 3.259) 5.464 4.100 ( 2.263 3.756 3.259) 5.464 4.255 ( 2.018 -2.423 -0.904) 3.281 4.255 ( 2.018 2.423 -0.904) 3.281 4.338 ( -1.111 -3.771 -2.812) 4.833 4.338 ( -1.111 3.771 -2.812) 4.833 4.498 ( 1.008 -2.934 -0.103) 3.104 4.498 ( 1.008 2.934 -0.103) 3.104 4.737 ( -4.121 -0.572 -0.013) 4.160 4.737 ( -4.121 0.572 -0.013) 4.160 5.395 ( 0.538 -2.347 -0.829) 2.546 5.395 ( 0.538 2.347 -0.829) 2.546 5.498 ( -1.951 -2.249 1.920) 3.543 5.498 ( -1.951 2.249 1.920) 3.543 5.971 ( 0.971 -6.457 1.692) 6.745 5.971 ( 0.971 6.457 1.692) 6.745 6.076 ( -1.872 -6.055 -1.573) 6.530 6.076 ( -1.872 6.055 -1.573) 6.530 11.324 ( 0.430 -1.289 -0.783) 1.569 11.324 ( 0.430 1.289 -0.783) 1.569 11.372 ( -1.482 -1.350 0.529) 2.073 11.372 ( -1.482 1.350 0.529) 2.073 11.567 ( 0.364 -7.369 -1.423) 7.514 11.567 ( 0.364 7.369 -1.423) 7.514 11.636 ( -1.363 -8.390 -0.182) 8.502 11.636 ( -1.363 8.390 -0.182) 8.502 13.029 ( 3.500 -13.625 1.833) 14.187 13.029 ( 3.500 13.625 1.833) 14.187 13.265 ( -4.763 -16.869 0.799) 17.546 13.265 ( -4.763 16.869 0.799) 17.546 14.031 ( 10.075 -12.687 4.412) 16.791 14.031 ( 10.075 12.687 4.412) 16.791 14.207 ( 5.345 -13.843 0.195) 14.840 14.207 ( 5.345 13.843 0.195) 14.840 15.080 ( 0.217 -28.444 3.227) 28.627 15.080 ( 0.217 28.444 3.227) 28.627 15.553 ( -15.627 -24.442 -4.884) 29.419 15.553 ( -15.627 24.442 -4.884) 29.419 17.983 ( 1.122 -18.570 0.952) 18.628 17.983 ( 1.122 18.570 0.952) 18.628 18.046 ( -0.725 -16.798 -1.120) 16.851 18.046 ( -0.725 16.798 -1.120) 16.851 ======================= Grid point 55 (24/36) ======================= q-point: ( 0.43 -0.50 0.25) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 2.32e-04 2.32e-04 2.32e-04 2.32e-04 2.32e-04 2.32e-04 2.32e-04 2.32e-04 2.32e-04 2.32e-04 2.32e-04 2.32e-04 2.32e-04 2.32e-04 2.32e-04 2.32e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 Number of triplets: 42 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.191 ( 6.621 -4.558 1.747) 8.226 1.191 ( 6.621 4.558 1.747) 8.226 1.283 ( -1.910 -1.489 -1.074) 2.649 1.283 ( -1.910 1.489 -1.074) 2.649 1.523 ( 6.623 -1.266 2.046) 7.047 1.523 ( 6.623 1.266 2.046) 7.047 1.604 ( -0.181 -2.350 1.628) 2.864 1.604 ( -0.181 2.350 1.628) 2.864 1.713 ( 0.629 -9.151 0.442) 9.183 1.713 ( 0.629 9.151 0.442) 9.183 1.766 ( -3.784 -6.033 0.064) 7.122 1.766 ( -3.784 6.033 0.064) 7.122 1.880 ( 4.891 -3.062 -0.852) 5.833 1.880 ( 4.891 3.062 -0.852) 5.833 1.952 ( -1.475 -2.270 1.142) 2.938 1.952 ( -1.475 2.270 1.142) 2.938 2.113 ( 0.266 -6.156 3.606) 7.139 2.113 ( 0.266 6.156 3.606) 7.139 2.134 ( -0.918 -7.516 2.771) 8.063 2.134 ( -0.918 7.516 2.771) 8.063 2.216 ( 2.146 -3.881 1.550) 4.697 2.216 ( 2.146 3.881 1.550) 4.697 2.255 ( -0.743 -4.461 2.334) 5.089 2.255 ( -0.743 4.461 2.334) 5.089 2.397 ( 0.973 -3.934 -0.793) 4.130 2.397 ( 0.973 3.934 -0.793) 4.130 2.462 ( -4.113 -4.646 -5.584) 8.348 2.462 ( -4.113 4.646 -5.584) 8.348 2.497 ( 2.405 -1.726 0.777) 3.060 2.497 ( 2.405 1.726 0.777) 3.060 2.554 ( -1.965 -3.000 -1.016) 3.727 2.554 ( -1.965 3.000 -1.016) 3.727 2.640 ( 1.631 -4.051 -3.086) 5.347 2.640 ( 1.631 4.051 -3.086) 5.347 2.697 ( -4.276 -3.360 -3.166) 6.293 2.697 ( -4.276 3.360 -3.166) 6.293 2.817 ( 4.256 -2.528 2.257) 5.441 2.817 ( 4.256 2.528 2.257) 5.441 2.872 ( -1.824 -1.520 0.298) 2.393 2.872 ( -1.824 1.520 0.298) 2.393 2.949 ( 2.373 -1.455 -2.032) 3.446 2.949 ( 2.373 1.455 -2.032) 3.446 2.995 ( -1.242 -0.371 -2.051) 2.426 2.995 ( -1.242 0.371 -2.051) 2.426 3.094 ( 3.858 -1.781 0.229) 4.255 3.094 ( 3.858 1.781 0.229) 4.255 3.175 ( -1.768 -0.468 -0.252) 1.847 3.175 ( -1.768 0.468 -0.252) 1.847 3.231 ( 0.041 -1.719 -0.510) 1.793 3.231 ( 0.041 1.719 -0.510) 1.793 3.245 ( -0.940 -0.278 -1.108) 1.479 3.245 ( -0.940 0.278 -1.108) 1.479 3.403 ( 0.443 -3.539 0.863) 3.670 3.403 ( 0.443 3.539 0.863) 3.670 3.427 ( 0.052 -1.956 0.958) 2.179 3.427 ( 0.052 1.956 0.958) 2.179 3.466 ( 0.026 -1.486 3.456) 3.762 3.466 ( 0.026 1.486 3.456) 3.762 3.516 ( -3.908 -2.675 2.251) 5.244 3.516 ( -3.908 2.675 2.251) 5.244 3.722 ( 2.383 -4.062 -1.805) 5.043 3.722 ( 2.383 4.062 -1.805) 5.043 3.756 ( -0.816 -3.116 -2.016) 3.800 3.756 ( -0.816 3.116 -2.016) 3.800 4.031 ( 3.262 -5.063 0.697) 6.064 4.031 ( 3.262 5.063 0.697) 6.064 4.097 ( -2.621 -0.695 1.905) 3.314 4.097 ( -2.621 0.695 1.905) 3.314 4.289 ( 1.768 -2.456 -0.872) 3.150 4.289 ( 1.768 2.456 -0.872) 3.150 4.319 ( -1.106 -3.633 -1.722) 4.170 4.319 ( -1.106 3.633 -1.722) 4.170 4.543 ( 3.999 -2.469 -1.038) 4.814 4.543 ( 3.999 2.469 -1.038) 4.814 4.642 ( -5.418 -1.029 -0.449) 5.533 4.642 ( -5.418 1.029 -0.449) 5.533 5.418 ( 1.757 -2.041 0.092) 2.695 5.418 ( 1.757 2.041 0.092) 2.695 5.458 ( -2.139 -2.030 1.144) 3.163 5.458 ( -2.139 2.030 1.144) 3.163 5.998 ( 1.744 -6.387 0.803) 6.669 5.998 ( 1.744 6.387 0.803) 6.669 6.036 ( -2.118 -6.233 -0.483) 6.601 6.036 ( -2.118 6.233 -0.483) 6.601 11.332 ( 0.528 -1.025 -0.184) 1.168 11.332 ( 0.528 1.025 -0.184) 1.168 11.347 ( -1.032 -1.230 0.201) 1.618 11.347 ( -1.032 1.230 0.201) 1.618 11.580 ( 1.035 -7.355 -1.333) 7.546 11.580 ( 1.035 7.355 -1.333) 7.546 11.606 ( -1.534 -7.690 -0.795) 7.881 11.606 ( -1.534 7.690 -0.795) 7.881 13.102 ( 3.827 -13.309 1.566) 13.936 13.102 ( 3.827 13.309 1.566) 13.936 13.179 ( -4.114 -14.867 1.086) 15.463 13.179 ( -4.114 14.867 1.086) 15.463 14.202 ( 6.503 -17.234 3.572) 18.763 14.202 ( 6.503 17.234 3.572) 18.763 14.265 ( 0.140 -17.299 2.175) 17.436 14.265 ( 0.140 17.299 2.175) 17.436 15.124 ( 4.902 -29.063 1.308) 29.503 15.124 ( 4.902 29.063 1.308) 29.503 15.283 ( -11.339 -27.388 -1.602) 29.686 15.283 ( -11.339 27.388 -1.602) 29.686 18.006 ( 1.207 -19.084 0.243) 19.123 18.006 ( 1.207 19.084 0.243) 19.123 18.028 ( -1.058 -18.519 -0.486) 18.556 18.028 ( -1.058 18.519 -0.486) 18.556 ======================= Grid point 70 (25/36) ======================= q-point: ( 0.00 0.00 -0.50) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 2.32e-04 2.32e-04 2.32e-04 2.32e-04 2.32e-04 2.32e-04 2.32e-04 2.32e-04 2.32e-04 2.32e-04 2.32e-04 2.32e-04 2.32e-04 2.32e-04 2.32e-04 2.32e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 Number of triplets: 24 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.673 ( 0.000 0.000 -13.162) 13.162 0.673 ( 0.000 0.000 13.162) 13.162 0.829 ( 0.000 0.000 -17.267) 17.267 0.829 ( 0.000 0.000 17.267) 17.267 1.220 ( 0.000 0.000 -1.849) 1.849 1.220 ( 0.000 0.000 1.849) 1.849 1.433 ( 0.000 0.000 -2.835) 2.835 1.433 ( 0.000 0.000 2.835) 2.835 1.565 ( 0.000 0.000 -27.787) 27.787 1.565 ( 0.000 0.000 27.787) 27.787 1.686 ( 0.000 0.000 -0.823) 0.823 1.686 ( 0.000 0.000 0.823) 0.823 1.755 ( 0.000 0.000 -2.143) 2.143 1.755 ( 0.000 0.000 2.143) 2.143 1.866 ( 0.000 0.000 -7.967) 7.967 1.866 ( 0.000 0.000 7.967) 7.967 2.008 ( 0.000 0.000 -6.012) 6.012 2.008 ( 0.000 0.000 6.012) 6.012 2.094 ( 0.000 0.000 -0.511) 0.511 2.094 ( 0.000 0.000 0.511) 0.511 2.241 ( 0.000 0.000 -2.656) 2.656 2.241 ( 0.000 0.000 2.656) 2.656 2.368 ( 0.000 0.000 -0.944) 0.944 2.368 ( 0.000 0.000 0.944) 0.944 2.445 ( 0.000 0.000 -4.066) 4.066 2.445 ( 0.000 0.000 4.066) 4.066 2.474 ( 0.000 0.000 -0.248) 0.248 2.474 ( 0.000 0.000 0.248) 0.248 2.537 ( 0.000 0.000 -1.728) 1.728 2.537 ( 0.000 0.000 1.728) 1.728 2.649 ( 0.000 0.000 -3.179) 3.179 2.649 ( 0.000 0.000 3.179) 3.179 2.752 ( 0.000 0.000 -3.004) 3.004 2.752 ( 0.000 0.000 3.004) 3.004 2.793 ( 0.000 0.000 -1.452) 1.452 2.793 ( 0.000 0.000 1.452) 1.452 2.813 ( 0.000 0.000 -1.287) 1.287 2.813 ( 0.000 0.000 1.287) 1.287 2.977 ( 0.000 0.000 -7.985) 7.985 2.977 ( 0.000 0.000 7.985) 7.985 2.986 ( 0.000 0.000 -2.335) 2.335 2.986 ( 0.000 0.000 2.335) 2.335 3.016 ( 0.000 0.000 -1.747) 1.747 3.016 ( 0.000 0.000 1.747) 1.747 3.065 ( 0.000 0.000 -2.469) 2.469 3.065 ( 0.000 0.000 2.469) 2.469 3.084 ( 0.000 0.000 -1.808) 1.808 3.084 ( 0.000 0.000 1.808) 1.808 3.213 ( 0.000 0.000 -2.153) 2.153 3.213 ( 0.000 0.000 2.153) 2.153 3.247 ( 0.000 0.000 -0.332) 0.332 3.247 ( 0.000 0.000 0.332) 0.332 3.268 ( 0.000 0.000 -0.017) 0.017 3.268 ( 0.000 0.000 0.017) 0.017 3.447 ( 0.000 0.000 -2.906) 2.906 3.447 ( 0.000 0.000 2.906) 2.906 3.450 ( 0.000 0.000 -0.285) 0.285 3.450 ( 0.000 0.000 0.285) 0.285 3.604 ( 0.000 0.000 -3.967) 3.967 3.604 ( 0.000 0.000 3.967) 3.967 3.778 ( 0.000 0.000 -3.688) 3.688 3.778 ( 0.000 0.000 3.688) 3.688 3.814 ( 0.000 0.000 -7.627) 7.627 3.814 ( 0.000 0.000 7.627) 7.627 3.951 ( 0.000 0.000 -4.759) 4.759 3.951 ( 0.000 0.000 4.759) 4.759 4.013 ( 0.000 0.000 -1.518) 1.518 4.013 ( 0.000 0.000 1.518) 1.518 4.144 ( 0.000 0.000 -2.061) 2.061 4.144 ( 0.000 0.000 2.061) 2.061 4.385 ( 0.000 0.000 -2.229) 2.229 4.385 ( 0.000 0.000 2.229) 2.229 4.710 ( 0.000 0.000 -0.198) 0.198 4.710 ( 0.000 0.000 0.198) 0.198 5.028 ( 0.000 0.000 -5.443) 5.443 5.028 ( 0.000 0.000 5.443) 5.443 5.057 ( 0.000 0.000 -3.748) 3.748 5.057 ( 0.000 0.000 3.748) 3.748 5.618 ( 0.000 0.000 -0.416) 0.416 5.618 ( 0.000 0.000 0.416) 0.416 5.846 ( 0.000 0.000 -4.852) 4.852 5.846 ( 0.000 0.000 4.852) 4.852 6.211 ( 0.000 0.000 -3.612) 3.612 6.211 ( 0.000 0.000 3.612) 3.612 11.100 ( 0.000 0.000 -1.452) 1.452 11.100 ( 0.000 0.000 1.452) 1.452 11.278 ( 0.000 0.000 -0.612) 0.612 11.278 ( 0.000 0.000 0.612) 0.612 11.398 ( 0.000 0.000 -0.906) 0.906 11.398 ( 0.000 0.000 0.906) 0.906 12.137 ( 0.000 0.000 -0.434) 0.434 12.137 ( 0.000 0.000 0.434) 0.434 12.274 ( 0.000 0.000 -0.369) 0.369 12.274 ( 0.000 0.000 0.369) 0.369 13.699 ( 0.000 0.000 -0.856) 0.856 13.699 ( 0.000 0.000 0.856) 0.856 13.830 ( 0.000 0.000 -3.490) 3.490 13.830 ( 0.000 0.000 3.490) 3.490 14.139 ( 0.000 0.000 -3.674) 3.674 14.139 ( 0.000 0.000 3.674) 3.674 14.765 ( 0.000 0.000 -9.339) 9.339 14.765 ( 0.000 0.000 9.339) 9.339 16.587 ( 0.000 0.000 -3.552) 3.552 16.587 ( 0.000 0.000 3.552) 3.552 17.299 ( 0.000 0.000 -9.837) 9.837 17.299 ( 0.000 0.000 9.837) 9.837 18.351 ( 0.000 0.000 -1.022) 1.022 18.351 ( 0.000 0.000 1.022) 1.022 ======================= Grid point 72 (26/36) ======================= q-point: ( 0.14 0.00 -0.50) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 2.32e-04 2.32e-04 2.32e-04 2.32e-04 2.32e-04 2.32e-04 2.32e-04 2.32e-04 2.32e-04 2.32e-04 2.32e-04 2.32e-04 2.32e-04 2.32e-04 2.32e-04 2.32e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 Number of triplets: 33 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.712 ( 3.481 0.000 -11.440) 11.958 0.712 ( 3.481 0.000 11.440) 11.958 0.943 ( 9.577 0.000 -15.394) 18.130 0.943 ( 9.577 0.000 15.394) 18.130 1.256 ( 3.370 0.000 -2.415) 4.146 1.256 ( 3.370 0.000 2.415) 4.146 1.454 ( 2.060 0.000 -3.736) 4.266 1.454 ( 2.060 0.000 3.736) 4.266 1.601 ( 3.570 0.000 -17.348) 17.712 1.601 ( 3.570 0.000 17.348) 17.712 1.733 ( 4.159 0.000 -1.245) 4.342 1.733 ( 4.159 0.000 1.245) 4.342 1.763 ( 0.709 0.000 -1.759) 1.897 1.763 ( 0.709 0.000 1.759) 1.897 1.887 ( 1.885 0.000 -5.043) 5.384 1.887 ( 1.885 0.000 5.043) 5.384 2.028 ( 2.629 0.000 -8.273) 8.681 2.028 ( 2.629 0.000 8.273) 8.681 2.092 ( -0.115 0.000 -1.710) 1.714 2.092 ( -0.115 0.000 1.710) 1.714 2.225 ( -1.647 0.000 -4.013) 4.338 2.225 ( -1.647 0.000 4.013) 4.338 2.373 ( 0.266 0.000 -4.479) 4.487 2.373 ( 0.266 0.000 4.479) 4.487 2.451 ( -2.489 0.000 -2.309) 3.395 2.451 ( -2.489 0.000 2.309) 3.395 2.467 ( 2.244 0.000 -3.569) 4.215 2.467 ( 2.244 0.000 3.569) 4.215 2.528 ( -0.292 0.000 -1.253) 1.287 2.528 ( -0.292 0.000 1.253) 1.287 2.604 ( -4.132 0.000 -2.351) 4.754 2.604 ( -4.132 0.000 2.351) 4.754 2.740 ( -1.219 0.000 -2.732) 2.992 2.740 ( -1.219 0.000 2.732) 2.992 2.778 ( -2.163 0.000 -4.234) 4.755 2.778 ( -2.163 0.000 4.234) 4.755 2.819 ( 0.539 0.000 -1.803) 1.882 2.819 ( 0.539 0.000 1.803) 1.882 2.952 ( -1.010 0.000 -3.151) 3.309 2.952 ( -1.010 0.000 3.151) 3.309 2.968 ( -1.796 0.000 -2.717) 3.257 2.968 ( -1.796 0.000 2.717) 3.257 3.031 ( 0.834 0.000 -1.013) 1.312 3.031 ( 0.834 0.000 1.013) 1.312 3.080 ( 2.172 0.000 -3.378) 4.016 3.080 ( 2.172 0.000 3.378) 4.016 3.132 ( 3.869 0.000 -1.892) 4.307 3.132 ( 3.869 0.000 1.892) 4.307 3.151 ( -2.485 0.000 -1.389) 2.847 3.151 ( -2.485 0.000 1.389) 2.847 3.261 ( 1.607 0.000 -0.220) 1.622 3.261 ( 1.607 0.000 0.220) 1.622 3.323 ( 2.160 0.000 -1.614) 2.696 3.323 ( 2.160 0.000 1.614) 2.696 3.464 ( 0.339 0.000 -2.718) 2.740 3.464 ( 0.339 0.000 2.718) 2.740 3.466 ( 1.350 0.000 -1.037) 1.702 3.466 ( 1.350 0.000 1.037) 1.702 3.598 ( -1.279 0.000 -2.391) 2.711 3.598 ( -1.279 0.000 2.391) 2.711 3.675 ( -6.259 0.000 -0.713) 6.300 3.675 ( -6.259 0.000 0.713) 6.300 3.828 ( 1.270 0.000 -7.848) 7.950 3.828 ( 1.270 0.000 7.848) 7.950 3.903 ( -4.607 0.000 -3.594) 5.844 3.903 ( -4.607 0.000 3.594) 5.844 4.081 ( 4.903 0.000 -1.509) 5.130 4.081 ( 4.903 0.000 1.509) 5.130 4.179 ( 2.732 0.000 -1.409) 3.074 4.179 ( 2.732 0.000 1.409) 3.074 4.377 ( -0.710 0.000 -1.644) 1.791 4.377 ( -0.710 0.000 1.644) 1.791 4.695 ( -1.346 0.000 -0.554) 1.455 4.695 ( -1.346 0.000 0.554) 1.455 5.004 ( -2.286 0.000 -4.831) 5.345 5.004 ( -2.286 0.000 4.831) 5.345 5.057 ( 0.029 0.000 -4.009) 4.009 5.057 ( 0.029 0.000 4.009) 4.009 5.612 ( -0.586 0.000 -0.340) 0.677 5.612 ( -0.586 0.000 0.340) 0.677 5.845 ( -0.011 0.000 -4.269) 4.269 5.845 ( -0.011 0.000 4.269) 4.269 6.209 ( -0.227 0.000 -3.285) 3.293 6.209 ( -0.227 0.000 3.285) 3.293 11.105 ( 0.429 0.000 -1.399) 1.463 11.105 ( 0.429 0.000 1.399) 1.463 11.261 ( -1.562 0.000 -0.561) 1.659 11.261 ( -1.562 0.000 0.561) 1.659 11.395 ( -0.235 0.000 -0.807) 0.840 11.395 ( -0.235 0.000 0.807) 0.840 12.133 ( -0.306 0.000 -0.873) 0.925 12.133 ( -0.306 0.000 0.873) 0.925 12.333 ( 5.506 0.000 -0.404) 5.521 12.333 ( 5.506 0.000 0.404) 5.521 13.699 ( -1.512 0.000 -3.718) 4.013 13.699 ( -1.512 0.000 3.718) 4.013 13.782 ( -2.754 0.000 -3.097) 4.144 13.782 ( -2.754 0.000 3.097) 4.144 14.141 ( 0.225 0.000 -3.350) 3.358 14.141 ( 0.225 0.000 3.350) 3.358 14.845 ( 7.168 0.000 -14.408) 16.093 14.845 ( 7.168 0.000 14.408) 16.093 16.553 ( -3.284 0.000 -3.113) 4.525 16.553 ( -3.284 0.000 3.113) 4.525 17.258 ( -3.765 0.000 -9.090) 9.839 17.258 ( -3.765 0.000 9.090) 9.839 18.368 ( 1.580 0.000 -1.032) 1.887 18.368 ( 1.580 0.000 1.032) 1.887 ======================= Grid point 74 (27/36) ======================= q-point: ( 0.29 0.00 -0.50) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 2.32e-04 2.32e-04 2.32e-04 2.32e-04 2.32e-04 2.32e-04 2.32e-04 2.32e-04 2.32e-04 2.32e-04 2.32e-04 2.32e-04 2.32e-04 2.32e-04 2.32e-04 2.32e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 Number of triplets: 33 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.786 ( 3.537 0.000 -7.338) 8.146 0.786 ( 3.537 0.000 7.338) 8.146 1.122 ( 7.573 0.000 -13.510) 15.488 1.122 ( 7.573 0.000 13.510) 15.488 1.334 ( 4.182 0.000 -3.897) 5.716 1.334 ( 4.182 0.000 3.897) 5.716 1.502 ( 2.319 0.000 -5.449) 5.923 1.502 ( 2.319 0.000 5.449) 5.923 1.684 ( 3.722 0.000 -2.024) 4.236 1.684 ( 3.722 0.000 2.024) 4.236 1.782 ( 1.351 0.000 -1.784) 2.238 1.782 ( 1.351 0.000 1.784) 2.238 1.815 ( 3.874 0.000 -1.536) 4.168 1.815 ( 3.874 0.000 1.536) 4.168 1.922 ( 1.975 0.000 -3.939) 4.407 1.922 ( 1.975 0.000 3.939) 4.407 2.081 ( -1.534 0.000 -3.674) 3.981 2.081 ( -1.534 0.000 3.674) 3.981 2.151 ( 9.554 0.000 -15.867) 18.521 2.151 ( 9.554 0.000 15.867) 18.521 2.191 ( -1.219 0.000 -5.214) 5.354 2.191 ( -1.219 0.000 5.214) 5.354 2.340 ( -4.993 0.000 -8.870) 10.179 2.340 ( -4.993 0.000 8.870) 10.179 2.388 ( -3.391 0.000 -3.748) 5.055 2.388 ( -3.391 0.000 3.748) 5.055 2.513 ( 0.672 0.000 -2.368) 2.462 2.513 ( 0.672 0.000 2.368) 2.462 2.536 ( 0.957 0.000 -1.268) 1.589 2.536 ( 0.957 0.000 1.268) 1.589 2.547 ( 1.776 0.000 -2.129) 2.772 2.547 ( 1.776 0.000 2.129) 2.772 2.710 ( -1.618 0.000 -2.229) 2.755 2.710 ( -1.618 0.000 2.229) 2.755 2.720 ( -2.705 0.000 -6.840) 7.356 2.720 ( -2.705 0.000 6.840) 7.356 2.830 ( 0.502 0.000 -0.917) 1.045 2.830 ( 0.502 0.000 0.917) 1.045 2.931 ( -2.193 0.000 -1.917) 2.913 2.931 ( -2.193 0.000 1.917) 2.913 2.949 ( 0.511 0.000 -2.425) 2.478 2.949 ( 0.511 0.000 2.425) 2.478 3.036 ( -0.573 0.000 -1.476) 1.583 3.036 ( -0.573 0.000 1.476) 1.583 3.092 ( -0.230 0.000 -2.846) 2.855 3.092 ( -0.230 0.000 2.846) 2.855 3.200 ( 5.803 0.000 -3.553) 6.804 3.200 ( 5.803 0.000 3.553) 6.804 3.211 ( 3.936 0.000 -2.493) 4.659 3.211 ( 3.936 0.000 2.493) 4.659 3.317 ( 3.802 0.000 -1.259) 4.005 3.317 ( 3.802 0.000 1.259) 4.005 3.325 ( -2.455 0.000 -2.031) 3.187 3.325 ( -2.455 0.000 2.031) 3.187 3.392 ( -6.654 0.000 -0.508) 6.674 3.392 ( -6.654 0.000 0.508) 6.674 3.489 ( 0.925 0.000 -2.808) 2.956 3.489 ( 0.925 0.000 2.808) 2.956 3.547 ( -1.986 0.000 -2.706) 3.356 3.547 ( -1.986 0.000 2.706) 3.356 3.633 ( -0.232 0.000 -2.916) 2.925 3.633 ( -0.232 0.000 2.916) 2.925 3.790 ( -6.397 0.000 -3.929) 7.507 3.790 ( -6.397 0.000 3.929) 7.507 3.853 ( 0.878 0.000 -7.215) 7.268 3.853 ( 0.878 0.000 7.215) 7.268 4.174 ( 3.997 0.000 -3.027) 5.013 4.174 ( 3.997 0.000 3.027) 5.013 4.227 ( 2.206 0.000 -1.961) 2.951 4.227 ( 2.206 0.000 1.961) 2.951 4.370 ( 0.739 0.000 -2.275) 2.392 4.370 ( 0.739 0.000 2.275) 2.392 4.655 ( -2.975 0.000 -1.359) 3.271 4.655 ( -2.975 0.000 1.359) 3.271 4.950 ( -2.934 0.000 -3.222) 4.358 4.950 ( -2.934 0.000 3.222) 4.358 5.059 ( 0.162 0.000 -3.248) 3.252 5.059 ( 0.162 0.000 3.248) 3.252 5.598 ( -0.768 0.000 -0.173) 0.787 5.598 ( -0.768 0.000 0.173) 0.787 5.846 ( 0.086 0.000 -2.892) 2.893 5.846 ( 0.086 0.000 2.892) 2.893 6.203 ( -0.282 0.000 -2.299) 2.316 6.203 ( -0.282 0.000 2.299) 2.316 11.114 ( 0.379 0.000 -1.043) 1.110 11.114 ( 0.379 0.000 1.043) 1.110 11.228 ( -1.496 0.000 -0.407) 1.550 11.228 ( -1.496 0.000 0.407) 1.550 11.390 ( -0.317 0.000 -0.547) 0.632 11.390 ( -0.317 0.000 0.547) 0.632 12.127 ( -0.330 0.000 -1.030) 1.081 12.127 ( -0.330 0.000 1.030) 1.081 12.457 ( 6.285 0.000 -0.388) 6.297 12.457 ( 6.285 0.000 0.388) 6.297 13.604 ( -6.027 0.000 -5.534) 8.182 13.604 ( -6.027 0.000 5.534) 8.182 13.792 ( 2.233 0.000 -1.513) 2.697 13.792 ( 2.233 0.000 1.513) 2.697 14.149 ( 0.500 0.000 -2.377) 2.429 14.149 ( 0.500 0.000 2.377) 2.429 14.996 ( 7.194 0.000 -13.627) 15.410 14.996 ( 7.194 0.000 13.627) 15.410 16.476 ( -4.078 0.000 -2.022) 4.552 16.476 ( -4.078 0.000 2.022) 4.552 17.177 ( -3.912 0.000 -6.348) 7.457 17.177 ( -3.912 0.000 6.348) 7.457 18.404 ( 1.817 0.000 -0.848) 2.005 18.404 ( 1.817 0.000 0.848) 2.005 ======================= Grid point 76 (28/36) ======================= q-point: ( 0.43 0.00 -0.50) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 2.32e-04 2.32e-04 2.32e-04 2.32e-04 2.32e-04 2.32e-04 2.32e-04 2.32e-04 2.32e-04 2.32e-04 2.32e-04 2.32e-04 2.32e-04 2.32e-04 2.32e-04 2.32e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 Number of triplets: 33 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.835 ( 1.299 0.000 -2.465) 2.787 0.835 ( 1.299 0.000 2.465) 2.787 1.226 ( 2.887 0.000 -6.136) 6.781 1.226 ( 2.887 0.000 6.136) 6.781 1.403 ( 2.286 0.000 -2.959) 3.740 1.403 ( 2.286 0.000 2.959) 3.740 1.528 ( 0.349 0.000 -3.664) 3.681 1.528 ( 0.349 0.000 3.664) 3.681 1.716 ( 0.085 0.000 -2.478) 2.480 1.716 ( 0.085 0.000 2.478) 2.480 1.816 ( 1.594 0.000 -1.171) 1.978 1.816 ( 1.594 0.000 1.171) 1.978 1.876 ( 1.856 0.000 -1.706) 2.521 1.876 ( 1.856 0.000 1.706) 2.521 1.997 ( 5.828 0.000 -5.217) 7.822 1.997 ( 5.828 0.000 5.217) 7.822 2.036 ( -2.111 0.000 -2.155) 3.016 2.036 ( -2.111 0.000 2.155) 3.016 2.169 ( -8.268 0.000 -1.723) 8.446 2.169 ( -8.268 0.000 1.723) 8.446 2.183 ( -0.004 0.000 -2.560) 2.560 2.183 ( -0.004 0.000 2.560) 2.560 2.336 ( 4.380 0.000 -4.106) 6.004 2.336 ( 4.380 0.000 4.106) 6.004 2.340 ( -1.282 0.000 -2.062) 2.428 2.340 ( -1.282 0.000 2.062) 2.428 2.555 ( 0.713 0.000 -0.672) 0.980 2.555 ( 0.713 0.000 0.672) 0.980 2.556 ( 3.148 0.000 -0.419) 3.176 2.556 ( 3.148 0.000 0.419) 3.176 2.614 ( 4.071 0.000 -5.496) 6.840 2.614 ( 4.071 0.000 5.496) 6.840 2.684 ( -0.797 0.000 -1.052) 1.320 2.684 ( -0.797 0.000 1.052) 1.320 2.692 ( -0.744 0.000 -6.210) 6.254 2.692 ( -0.744 0.000 6.210) 6.254 2.837 ( 0.156 0.000 -0.253) 0.297 2.837 ( 0.156 0.000 0.253) 0.297 2.880 ( -2.674 0.000 -1.874) 3.266 2.880 ( -2.674 0.000 1.874) 3.266 2.967 ( 1.103 0.000 -1.726) 2.048 2.967 ( 1.103 0.000 1.726) 2.048 3.013 ( -1.359 0.000 -1.147) 1.778 3.013 ( -1.359 0.000 1.147) 1.778 3.103 ( 1.655 0.000 -2.665) 3.137 3.103 ( 1.655 0.000 2.665) 3.137 3.193 ( -7.274 0.000 -1.250) 7.380 3.193 ( -7.274 0.000 1.250) 7.380 3.275 ( 0.097 0.000 -2.040) 2.042 3.275 ( 0.097 0.000 2.040) 2.042 3.277 ( 2.400 0.000 -1.366) 2.762 3.277 ( 2.400 0.000 1.366) 2.762 3.364 ( 2.844 0.000 -0.826) 2.962 3.364 ( 2.844 0.000 0.826) 2.962 3.370 ( 0.916 0.000 -1.706) 1.936 3.370 ( 0.916 0.000 1.706) 1.936 3.511 ( 1.214 0.000 -2.675) 2.937 3.511 ( 1.214 0.000 2.675) 2.937 3.524 ( -0.156 0.000 -1.400) 1.408 3.524 ( -0.156 0.000 1.400) 1.408 3.611 ( -2.459 0.000 -0.100) 2.461 3.611 ( -2.459 0.000 0.100) 2.461 3.688 ( -2.740 0.000 -2.240) 3.539 3.688 ( -2.740 0.000 2.240) 3.539 3.857 ( -0.233 0.000 -3.408) 3.416 3.857 ( -0.233 0.000 3.408) 3.416 4.221 ( 1.211 0.000 -2.360) 2.652 4.221 ( 1.211 0.000 2.360) 2.652 4.252 ( 0.005 0.000 -2.369) 2.369 4.252 ( 0.005 0.000 2.369) 2.369 4.436 ( 5.452 0.000 -0.937) 5.532 4.436 ( 5.452 0.000 0.937) 5.532 4.574 ( -5.113 0.000 -1.262) 5.267 4.574 ( -5.113 0.000 1.262) 5.267 4.905 ( -1.320 0.000 -1.116) 1.729 4.905 ( -1.320 0.000 1.116) 1.729 5.063 ( 0.181 0.000 -1.189) 1.202 5.063 ( 0.181 0.000 1.189) 1.202 5.586 ( -0.355 0.000 -0.041) 0.358 5.586 ( -0.355 0.000 0.041) 0.358 5.848 ( 0.035 0.000 -1.033) 1.034 5.848 ( 0.035 0.000 1.033) 1.034 6.199 ( -0.119 0.000 -0.825) 0.833 6.199 ( -0.119 0.000 0.825) 0.833 11.116 ( -0.079 0.000 -0.348) 0.356 11.116 ( -0.079 0.000 0.348) 0.356 11.210 ( -0.339 0.000 -0.154) 0.372 11.210 ( -0.339 0.000 0.154) 0.372 11.385 ( -0.150 0.000 -0.194) 0.245 11.385 ( -0.150 0.000 0.194) 0.245 12.122 ( -0.126 0.000 -0.461) 0.478 12.122 ( -0.126 0.000 0.461) 0.478 12.549 ( 2.609 0.000 -0.167) 2.614 12.549 ( 2.609 0.000 0.167) 2.614 13.514 ( -2.547 0.000 -2.582) 3.627 13.514 ( -2.547 0.000 2.582) 3.627 13.830 ( 1.179 0.000 -0.587) 1.317 13.830 ( 1.179 0.000 0.587) 1.317 14.158 ( 0.311 0.000 -0.862) 0.917 14.158 ( 0.311 0.000 0.862) 0.917 15.098 ( 2.806 0.000 -5.223) 5.929 15.098 ( 2.806 0.000 5.223) 5.929 16.414 ( -1.810 0.000 -0.685) 1.935 16.414 ( -1.810 0.000 0.685) 1.935 17.121 ( -1.551 0.000 -2.236) 2.721 17.121 ( -1.551 0.000 2.236) 2.721 18.430 ( 0.767 0.000 -0.331) 0.835 18.430 ( 0.767 0.000 0.331) 0.835 ======================= Grid point 84 (29/36) ======================= q-point: ( 0.00 0.25 -0.50) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 2.32e-04 2.32e-04 2.32e-04 2.32e-04 2.32e-04 2.32e-04 2.32e-04 2.32e-04 2.32e-04 2.32e-04 2.32e-04 2.32e-04 2.32e-04 2.32e-04 2.32e-04 2.32e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 Number of triplets: 24 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.858 ( 0.000 4.701 -10.251) 11.278 0.858 ( 0.000 4.701 10.251) 11.278 0.976 ( 0.000 17.826 -4.710) 18.438 0.976 ( 0.000 17.826 4.710) 18.438 1.170 ( 0.000 -5.572 -3.884) 6.792 1.170 ( 0.000 -5.572 3.884) 6.792 1.391 ( 0.000 -3.340 -2.915) 4.434 1.391 ( 0.000 -3.340 2.915) 4.434 1.577 ( 0.000 2.543 -10.953) 11.245 1.577 ( 0.000 2.543 10.953) 11.245 1.764 ( 0.000 4.525 -7.805) 9.022 1.764 ( 0.000 4.525 7.805) 9.022 1.799 ( 0.000 2.680 -1.381) 3.015 1.799 ( 0.000 2.680 1.381) 3.015 1.895 ( 0.000 6.069 -1.773) 6.323 1.895 ( 0.000 6.069 1.773) 6.323 2.004 ( 0.000 1.876 -0.838) 2.055 2.004 ( 0.000 1.876 0.838) 2.055 2.197 ( 0.000 3.231 -0.929) 3.362 2.197 ( 0.000 3.231 0.929) 3.362 2.285 ( 0.000 0.343 -3.022) 3.041 2.285 ( 0.000 0.343 3.022) 3.041 2.321 ( 0.000 -0.099 -4.311) 4.312 2.321 ( 0.000 -0.099 4.311) 4.312 2.361 ( 0.000 -4.894 -1.473) 5.111 2.361 ( 0.000 -4.894 1.473) 5.111 2.479 ( 0.000 -0.666 -1.878) 1.992 2.479 ( 0.000 -0.666 1.878) 1.992 2.542 ( 0.000 -3.853 -0.116) 3.854 2.542 ( 0.000 -3.853 0.116) 3.854 2.565 ( 0.000 -1.712 -2.105) 2.713 2.565 ( 0.000 -1.712 2.105) 2.713 2.714 ( 0.000 -2.698 -2.100) 3.419 2.714 ( 0.000 -2.698 2.100) 3.419 2.763 ( 0.000 -1.188 -1.021) 1.567 2.763 ( 0.000 -1.188 1.021) 1.567 2.832 ( 0.000 -8.510 -7.053) 11.053 2.832 ( 0.000 -8.510 7.053) 11.053 2.867 ( 0.000 -7.106 -0.969) 7.172 2.867 ( 0.000 -7.106 0.969) 7.172 2.931 ( 0.000 5.053 -2.625) 5.694 2.931 ( 0.000 5.053 2.625) 5.694 3.010 ( 0.000 1.687 -4.524) 4.829 3.010 ( 0.000 1.687 4.524) 4.829 3.145 ( 0.000 3.042 -0.411) 3.069 3.145 ( 0.000 3.042 0.411) 3.069 3.169 ( 0.000 3.654 -0.421) 3.678 3.169 ( 0.000 3.654 0.421) 3.678 3.175 ( 0.000 -1.222 -0.795) 1.458 3.175 ( 0.000 -1.222 0.795) 1.458 3.221 ( 0.000 -0.258 -2.233) 2.248 3.221 ( 0.000 -0.258 2.233) 2.248 3.344 ( 0.000 3.807 -0.595) 3.853 3.344 ( 0.000 3.807 0.595) 3.853 3.414 ( 0.000 -2.686 -0.219) 2.695 3.414 ( 0.000 -2.686 0.219) 2.695 3.503 ( 0.000 3.243 -0.948) 3.378 3.503 ( 0.000 3.243 0.948) 3.378 3.598 ( 0.000 -0.639 -3.664) 3.719 3.598 ( 0.000 -0.639 3.664) 3.719 3.702 ( 0.000 -3.275 -1.527) 3.613 3.702 ( 0.000 -3.275 1.527) 3.613 3.817 ( 0.000 -1.672 -1.176) 2.044 3.817 ( 0.000 -1.672 1.176) 2.044 4.002 ( 0.000 2.378 -2.604) 3.526 4.002 ( 0.000 2.378 2.604) 3.526 4.021 ( 0.000 1.075 -2.651) 2.861 4.021 ( 0.000 1.075 2.651) 2.861 4.154 ( 0.000 1.292 -0.576) 1.415 4.154 ( 0.000 1.292 0.576) 1.415 4.356 ( 0.000 -1.904 -1.827) 2.639 4.356 ( 0.000 -1.904 1.827) 2.639 4.601 ( 0.000 -8.053 -0.626) 8.077 4.601 ( 0.000 -8.053 0.626) 8.077 4.868 ( 0.000 -4.625 -0.543) 4.657 4.868 ( 0.000 -4.625 0.543) 4.657 5.273 ( 0.000 8.935 -1.245) 9.021 5.273 ( 0.000 8.935 1.245) 9.021 5.604 ( 0.000 -1.311 -0.866) 1.571 5.604 ( 0.000 -1.311 0.866) 1.571 5.901 ( 0.000 4.622 -4.449) 6.416 5.901 ( 0.000 4.622 4.449) 6.416 6.159 ( 0.000 -4.285 -3.597) 5.595 6.159 ( 0.000 -4.285 3.597) 5.595 11.187 ( 0.000 6.729 -1.290) 6.851 11.187 ( 0.000 6.729 1.290) 6.851 11.345 ( 0.000 6.467 -0.111) 6.468 11.345 ( 0.000 6.467 0.111) 6.468 11.449 ( 0.000 1.527 -0.051) 1.528 11.449 ( 0.000 1.527 0.051) 1.528 11.952 ( 0.000 -14.357 -1.417) 14.427 11.952 ( 0.000 -14.357 1.417) 14.427 12.548 ( 0.000 22.982 -3.862) 23.304 12.548 ( 0.000 22.982 3.862) 23.304 13.698 ( 0.000 -6.361 -2.104) 6.700 13.698 ( 0.000 -6.361 2.104) 6.700 13.775 ( 0.000 -0.016 -1.186) 1.186 13.775 ( 0.000 -0.016 1.186) 1.186 14.130 ( 0.000 -8.276 -8.130) 11.601 14.130 ( 0.000 -8.276 8.130) 11.601 14.835 ( 0.000 14.757 -14.589) 20.751 14.835 ( 0.000 14.757 14.589) 20.751 16.245 ( 0.000 -24.391 -8.217) 25.738 16.245 ( 0.000 -24.391 8.217) 25.738 17.603 ( 0.000 20.290 -5.516) 21.026 17.603 ( 0.000 20.290 5.516) 21.026 18.265 ( 0.000 -7.971 -1.289) 8.074 18.265 ( 0.000 -7.971 1.289) 8.074 ======================= Grid point 86 (30/36) ======================= q-point: ( 0.14 0.25 -0.50) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 2.32e-04 2.32e-04 2.32e-04 2.32e-04 2.32e-04 2.32e-04 2.32e-04 2.32e-04 2.32e-04 2.32e-04 2.32e-04 2.32e-04 2.32e-04 2.32e-04 2.32e-04 2.32e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 Number of triplets: 42 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.952 ( 6.834 7.405 -7.079) 12.315 0.952 ( 6.834 7.405 7.079) 12.315 1.020 ( 5.172 13.727 -5.995) 15.847 1.020 ( 5.172 13.727 5.995) 15.847 1.227 ( 5.399 -3.487 -3.158) 7.161 1.227 ( 5.399 -3.487 3.158) 7.161 1.409 ( 1.919 -2.941 -4.235) 5.502 1.409 ( 1.919 -2.941 4.235) 5.502 1.580 ( 0.395 1.126 -7.089) 7.188 1.580 ( 0.395 1.126 7.089) 7.188 1.784 ( 1.636 3.573 -4.220) 5.766 1.784 ( 1.636 3.573 4.220) 5.766 1.825 ( 2.503 0.689 -1.527) 3.012 1.825 ( 2.503 0.689 1.527) 3.012 1.924 ( 2.323 7.269 -3.087) 8.232 1.924 ( 2.323 7.269 3.087) 8.232 2.032 ( 3.154 2.022 -4.098) 5.553 2.032 ( 3.154 2.022 4.098) 5.553 2.177 ( -1.637 2.961 -2.251) 4.064 2.177 ( -1.637 2.961 2.251) 4.064 2.288 ( -0.212 2.713 -4.910) 5.614 2.288 ( -0.212 2.713 4.910) 5.614 2.320 ( 0.154 -2.922 -1.198) 3.162 2.320 ( 0.154 -2.922 1.198) 3.162 2.372 ( 0.709 -3.997 -3.155) 5.141 2.372 ( 0.709 -3.997 3.155) 5.141 2.471 ( -0.680 0.587 -3.118) 3.245 2.471 ( -0.680 0.587 3.118) 3.245 2.531 ( -0.809 -3.053 -1.028) 3.322 2.531 ( -0.809 -3.053 1.028) 3.322 2.579 ( 0.633 -0.085 -0.488) 0.803 2.579 ( 0.633 -0.085 0.488) 0.803 2.678 ( -3.345 -3.741 -1.697) 5.297 2.678 ( -3.345 -3.741 1.697) 5.297 2.764 ( -0.128 -0.813 -1.082) 1.359 2.764 ( -0.128 -0.813 1.082) 1.359 2.784 ( -2.732 -7.977 -5.237) 9.926 2.784 ( -2.732 -7.977 5.237) 9.926 2.870 ( 0.475 -6.369 -0.650) 6.420 2.870 ( 0.475 -6.369 0.650) 6.420 2.951 ( 1.159 4.365 -2.769) 5.298 2.951 ( 1.159 4.365 2.769) 5.298 3.022 ( -0.722 0.386 -3.094) 3.200 3.022 ( -0.722 0.386 3.094) 3.200 3.090 ( -2.359 -0.433 -0.641) 2.483 3.090 ( -2.359 -0.433 0.641) 2.483 3.155 ( -0.370 0.828 -1.860) 2.070 3.155 ( -0.370 0.828 1.860) 2.070 3.203 ( -0.147 0.216 -1.505) 1.527 3.203 ( -0.147 0.216 1.505) 1.527 3.230 ( 3.030 3.043 -0.725) 4.356 3.230 ( 3.030 3.043 0.725) 4.356 3.356 ( 0.511 -0.130 -0.471) 0.707 3.356 ( 0.511 -0.130 0.471) 0.707 3.442 ( 1.613 -0.369 -1.893) 2.514 3.442 ( 1.613 -0.369 1.893) 2.514 3.536 ( 2.759 3.298 -0.348) 4.314 3.536 ( 2.759 3.298 0.348) 4.314 3.581 ( -1.774 -0.629 -1.733) 2.558 3.581 ( -1.774 -0.629 1.733) 2.558 3.675 ( -3.349 0.186 -1.043) 3.513 3.675 ( -3.349 0.186 1.043) 3.513 3.772 ( -1.595 -2.603 -1.971) 3.634 3.772 ( -1.595 -2.603 1.971) 3.634 3.971 ( -2.303 3.047 -3.735) 5.342 3.971 ( -2.303 3.047 3.735) 5.342 4.089 ( 4.675 0.377 -2.062) 5.124 4.089 ( 4.675 0.377 2.062) 5.124 4.177 ( 1.920 0.405 -0.809) 2.123 4.177 ( 1.920 0.405 0.809) 2.123 4.350 ( -0.626 -1.853 -1.525) 2.480 4.350 ( -0.626 -1.853 1.525) 2.480 4.603 ( 0.039 -7.470 -0.243) 7.474 4.603 ( 0.039 -7.470 0.243) 7.474 4.844 ( -2.341 -4.712 -0.427) 5.278 4.844 ( -2.341 -4.712 0.427) 5.278 5.266 ( -0.576 9.081 -0.851) 9.139 5.266 ( -0.576 9.081 0.851) 9.139 5.593 ( -0.953 -1.684 -0.788) 2.089 5.593 ( -0.953 -1.684 0.788) 2.089 5.901 ( -0.013 4.669 -4.017) 6.159 5.901 ( -0.013 4.669 4.017) 6.159 6.156 ( -0.324 -4.407 -3.326) 5.531 6.156 ( -0.324 -4.407 3.326) 5.531 11.194 ( 0.634 6.855 -1.247) 6.996 11.194 ( 0.634 6.855 1.247) 6.996 11.330 ( -1.370 6.700 -0.151) 6.841 11.330 ( -1.370 6.700 0.151) 6.841 11.440 ( -0.936 1.347 -0.321) 1.672 11.440 ( -0.936 1.347 0.321) 1.672 11.952 ( -0.120 -14.417 -1.340) 14.480 11.952 ( -0.120 -14.417 1.340) 14.480 12.588 ( 3.799 21.651 -3.247) 22.220 12.588 ( 3.799 21.651 3.247) 22.220 13.630 ( -6.138 -9.677 -3.784) 12.068 13.630 ( -6.138 -9.677 3.784) 12.068 13.795 ( 2.786 4.547 -2.535) 5.905 13.795 ( 2.786 4.547 2.535) 5.905 14.232 ( 8.198 -3.075 -4.549) 9.867 14.232 ( 8.198 -3.075 4.549) 9.867 14.828 ( -0.517 9.733 -14.779) 17.704 14.828 ( -0.517 9.733 14.779) 17.704 16.177 ( -6.243 -26.325 -7.983) 28.208 16.177 ( -6.243 -26.325 7.983) 28.208 17.587 ( -1.491 21.441 -4.866) 22.037 17.587 ( -1.491 21.441 4.866) 22.037 18.278 ( 1.218 -8.322 -1.250) 8.503 18.278 ( 1.218 -8.322 1.250) 8.503 ======================= Grid point 88 (31/36) ======================= q-point: ( 0.29 0.25 -0.50) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 2.32e-04 2.32e-04 2.32e-04 2.32e-04 2.32e-04 2.32e-04 2.32e-04 2.32e-04 2.32e-04 2.32e-04 2.32e-04 2.32e-04 2.32e-04 2.32e-04 2.32e-04 2.32e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 Number of triplets: 42 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.049 ( 3.872 14.790 -5.912) 16.392 1.049 ( 3.872 14.790 5.912) 16.392 1.153 ( 5.784 4.412 -10.267) 12.583 1.153 ( 5.784 4.412 10.267) 12.583 1.349 ( 6.044 1.189 -1.386) 6.314 1.349 ( 6.044 1.189 1.386) 6.314 1.473 ( 4.611 -0.793 -3.864) 6.068 1.473 ( 4.611 -0.793 3.864) 6.068 1.602 ( 1.914 -2.492 -0.719) 3.223 1.602 ( 1.914 -2.492 0.719) 3.223 1.812 ( 1.109 1.859 -1.838) 2.840 1.812 ( 1.109 1.859 1.838) 2.840 1.883 ( 3.119 -2.015 -1.305) 3.936 1.883 ( 3.119 -2.015 1.305) 3.936 1.967 ( 2.212 8.412 -2.355) 9.012 1.967 ( 2.212 8.412 2.355) 9.012 2.088 ( -0.170 -2.048 -3.494) 4.053 2.088 ( -0.170 -2.048 3.494) 4.053 2.175 ( 2.537 4.730 -6.543) 8.463 2.175 ( 2.537 4.730 6.543) 8.463 2.274 ( -0.737 3.212 -1.109) 3.477 2.274 ( -0.737 3.212 1.109) 3.477 2.326 ( -1.298 -1.487 -5.724) 6.054 2.326 ( -1.298 -1.487 5.724) 6.054 2.362 ( -0.639 -2.959 -2.298) 3.801 2.362 ( -0.639 -2.959 2.298) 3.801 2.464 ( 0.003 0.867 -3.766) 3.865 2.464 ( 0.003 0.867 3.766) 3.865 2.514 ( -1.257 -2.326 -1.420) 3.001 2.514 ( -1.257 -2.326 1.420) 3.001 2.558 ( -2.201 -1.131 -1.338) 2.813 2.558 ( -2.201 -1.131 1.338) 2.813 2.637 ( 0.831 -2.213 -1.099) 2.607 2.637 ( 0.831 -2.213 1.099) 2.607 2.737 ( -2.062 -4.020 -5.364) 7.014 2.737 ( -2.062 -4.020 5.364) 7.014 2.770 ( 1.097 -3.422 -2.823) 4.570 2.770 ( 1.097 -3.422 2.823) 4.570 2.906 ( 1.849 -2.846 -2.021) 3.950 2.906 ( 1.849 -2.846 2.021) 3.950 2.944 ( -0.387 -1.812 -1.263) 2.242 2.944 ( -0.387 -1.812 1.263) 2.242 2.987 ( -2.479 1.344 -0.774) 2.924 2.987 ( -2.479 1.344 0.774) 2.924 3.082 ( 1.424 -2.477 -1.096) 3.060 3.082 ( 1.424 -2.477 1.096) 3.060 3.174 ( 1.751 -0.659 -0.752) 2.016 3.174 ( 1.751 -0.659 0.752) 2.016 3.208 ( 0.248 0.459 -0.515) 0.734 3.208 ( 0.248 0.459 0.515) 0.734 3.286 ( 1.644 -0.968 -1.007) 2.157 3.286 ( 1.644 -0.968 1.007) 2.157 3.358 ( 0.540 0.583 -1.807) 1.974 3.358 ( 0.540 0.583 1.807) 1.974 3.447 ( -1.877 2.488 -0.937) 3.254 3.447 ( -1.877 2.488 0.937) 3.254 3.518 ( -3.207 3.146 -0.103) 4.494 3.518 ( -3.207 3.146 0.103) 4.494 3.583 ( 1.301 1.325 -1.050) 2.133 3.583 ( 1.301 1.325 1.050) 2.133 3.628 ( -0.868 0.626 -1.307) 1.689 3.628 ( -0.868 0.626 1.307) 1.689 3.755 ( -0.596 -1.619 -2.145) 2.753 3.755 ( -0.596 -1.619 2.145) 2.753 3.923 ( -2.534 4.609 -5.870) 7.882 3.923 ( -2.534 4.609 5.870) 7.882 4.175 ( 3.362 -0.406 -4.046) 5.276 4.175 ( 3.362 -0.406 4.046) 5.276 4.217 ( 2.372 -0.324 -1.365) 2.756 4.217 ( 2.372 -0.324 1.365) 2.756 4.343 ( 0.588 -2.176 -2.245) 3.181 4.343 ( 0.588 -2.176 2.245) 3.181 4.593 ( -1.238 -6.126 -1.704) 6.478 4.593 ( -1.238 -6.126 1.704) 6.478 4.782 ( -3.742 -5.466 -0.262) 6.630 4.782 ( -3.742 -5.466 0.262) 6.630 5.257 ( -0.221 9.565 -0.281) 9.572 5.257 ( -0.221 9.565 0.281) 9.572 5.572 ( -1.084 -2.405 -0.525) 2.690 5.572 ( -1.084 -2.405 0.525) 2.690 5.900 ( -0.085 4.598 -2.830) 5.399 5.900 ( -0.085 4.598 2.830) 5.399 6.149 ( -0.354 -4.609 -2.394) 5.206 6.149 ( -0.354 -4.609 2.394) 5.206 11.208 ( 0.663 6.952 -0.930) 7.045 11.208 ( 0.663 6.952 0.930) 7.045 11.300 ( -1.463 7.425 -0.262) 7.572 11.300 ( -1.463 7.425 0.262) 7.572 11.418 ( -1.108 0.633 -0.391) 1.335 11.418 ( -1.108 0.633 0.391) 1.335 11.947 ( -0.327 -14.565 -1.038) 14.605 11.947 ( -0.327 -14.565 1.038) 14.605 12.678 ( 4.764 18.940 -2.043) 19.637 12.678 ( 4.764 18.940 2.043) 19.637 13.509 ( -5.511 -9.060 -5.159) 11.793 13.509 ( -5.511 -9.060 5.159) 11.793 13.865 ( 3.655 7.863 -2.314) 8.975 13.865 ( 3.655 7.863 2.314) 8.975 14.385 ( 6.625 10.452 -2.923) 12.715 14.385 ( 6.625 10.452 2.923) 12.715 14.825 ( 0.302 -4.938 -13.369) 14.255 14.825 ( 0.302 -4.938 13.369) 14.255 16.040 ( -6.728 -29.859 -6.021) 31.194 16.040 ( -6.728 -29.859 6.021) 31.194 17.553 ( -1.724 23.659 -3.194) 23.936 17.553 ( -1.724 23.659 3.194) 23.936 18.306 ( 1.384 -9.089 -0.972) 9.245 18.306 ( 1.384 -9.089 0.972) 9.245 ======================= Grid point 90 (32/36) ======================= q-point: ( 0.43 0.25 -0.50) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 2.32e-04 2.32e-04 2.32e-04 2.32e-04 2.32e-04 2.32e-04 2.32e-04 2.32e-04 2.32e-04 2.32e-04 2.32e-04 2.32e-04 2.32e-04 2.32e-04 2.32e-04 2.32e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 Number of triplets: 42 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.106 ( 1.690 17.148 -1.160) 17.270 1.106 ( 1.690 17.148 1.160) 17.270 1.218 ( 1.312 0.494 -5.396) 5.575 1.218 ( 1.312 0.494 5.396) 5.575 1.431 ( 2.070 3.296 -0.295) 3.904 1.431 ( 2.070 3.296 0.295) 3.904 1.566 ( 4.032 2.328 -3.222) 5.662 1.566 ( 4.032 2.328 3.222) 5.662 1.629 ( -0.105 -1.962 -0.161) 1.971 1.629 ( -0.105 -1.962 0.161) 1.971 1.836 ( 1.394 1.271 -2.983) 3.529 1.836 ( 1.394 1.271 2.983) 3.529 1.928 ( 0.809 -4.825 -1.427) 5.096 1.928 ( 0.809 -4.825 1.427) 5.096 2.029 ( 4.677 5.325 -4.894) 8.613 2.029 ( 4.677 5.325 4.894) 8.613 2.076 ( 0.418 4.026 -2.071) 4.547 2.076 ( 0.418 4.026 2.071) 4.547 2.154 ( -5.302 1.017 -4.909) 7.297 2.154 ( -5.302 1.017 4.909) 7.297 2.223 ( -3.547 1.602 -4.548) 5.986 2.223 ( -3.547 1.602 4.548) 5.986 2.315 ( 1.206 -2.207 -1.407) 2.882 2.315 ( 1.206 -2.207 1.407) 2.882 2.365 ( -0.546 1.043 -0.831) 1.441 2.365 ( -0.546 1.043 0.831) 1.441 2.471 ( 0.721 -4.289 -0.879) 4.437 2.471 ( 0.721 -4.289 0.879) 4.437 2.483 ( -0.641 -4.616 -2.751) 5.412 2.483 ( -0.641 -4.616 2.751) 5.412 2.561 ( 1.092 -2.638 -1.733) 3.340 2.561 ( 1.092 -2.638 1.733) 3.340 2.676 ( 2.027 -1.505 -1.112) 2.758 2.676 ( 2.027 -1.505 1.112) 2.758 2.709 ( -1.137 -3.141 -3.376) 4.749 2.709 ( -1.137 -3.141 3.376) 4.749 2.824 ( 4.169 -0.686 -1.889) 4.628 2.824 ( 4.169 -0.686 1.889) 4.628 2.889 ( -1.737 -0.035 -0.800) 1.912 2.889 ( -1.737 -0.035 0.800) 1.912 2.942 ( -1.342 1.305 -1.549) 2.429 2.942 ( -1.342 1.305 1.549) 2.429 2.979 ( 1.432 -3.047 -0.684) 3.435 2.979 ( 1.432 -3.047 0.684) 3.435 3.117 ( 1.205 -1.625 -0.367) 2.056 3.117 ( 1.205 -1.625 0.367) 2.056 3.160 ( -2.948 1.604 -1.680) 3.753 3.160 ( -2.948 1.604 1.680) 3.753 3.218 ( 0.516 -1.819 -2.078) 2.810 3.218 ( 0.516 -1.819 2.078) 2.810 3.283 ( -0.745 -3.684 -1.197) 3.944 3.283 ( -0.745 -3.684 1.197) 3.944 3.386 ( 1.139 -0.080 -0.387) 1.206 3.386 ( 1.139 -0.080 0.387) 1.206 3.427 ( 1.758 3.842 -2.096) 4.716 3.427 ( 1.758 3.842 2.096) 4.716 3.473 ( -2.038 4.523 -1.497) 5.182 3.473 ( -2.038 4.523 1.497) 5.182 3.570 ( -2.208 -2.550 -0.327) 3.389 3.570 ( -2.208 -2.550 0.327) 3.389 3.621 ( -0.012 2.056 -0.743) 2.186 3.621 ( -0.012 2.056 0.743) 2.186 3.780 ( 3.484 2.820 -2.908) 5.343 3.780 ( 3.484 2.820 2.908) 5.343 3.861 ( -3.985 4.869 -5.358) 8.264 3.861 ( -3.985 4.869 5.358) 8.264 4.205 ( 0.380 -1.838 -1.905) 2.674 4.205 ( 0.380 -1.838 1.905) 2.674 4.252 ( 0.691 0.314 -0.949) 1.215 4.252 ( 0.691 0.314 0.949) 1.215 4.397 ( 3.811 -4.211 -0.893) 5.749 4.397 ( 3.811 -4.211 0.893) 5.749 4.556 ( -2.153 -1.640 -1.820) 3.261 4.556 ( -2.153 -1.640 1.820) 3.261 4.714 ( -2.503 -8.383 -0.379) 8.757 4.714 ( -2.503 -8.383 0.379) 8.757 5.258 ( 0.163 10.188 -0.116) 10.190 5.258 ( 0.163 10.188 0.116) 10.190 5.555 ( -0.509 -3.003 -0.177) 3.051 5.555 ( -0.509 -3.003 0.177) 3.051 5.898 ( -0.061 4.436 -1.032) 4.555 5.898 ( -0.061 4.436 1.032) 4.555 6.144 ( -0.140 -4.718 -0.872) 4.800 6.144 ( -0.140 -4.718 0.872) 4.800 11.215 ( 0.047 6.920 -0.308) 6.927 11.215 ( 0.047 6.920 0.308) 6.927 11.282 ( -0.363 8.112 -0.209) 8.123 11.282 ( -0.363 8.112 0.209) 8.123 11.402 ( -0.481 -0.147 -0.181) 0.535 11.402 ( -0.481 -0.147 0.181) 0.535 11.941 ( -0.189 -14.765 -0.406) 14.771 11.941 ( -0.189 -14.765 0.406) 14.771 12.750 ( 2.102 17.123 -0.716) 17.266 12.750 ( 2.102 17.123 0.716) 17.266 13.432 ( -2.118 -7.851 -2.223) 8.430 13.432 ( -2.118 -7.851 2.223) 8.430 13.918 ( 1.475 9.749 -0.933) 9.903 13.918 ( 1.475 9.749 0.933) 9.903 14.477 ( 2.557 24.533 -1.855) 24.735 14.477 ( 2.557 24.533 1.855) 24.735 14.832 ( 0.198 -20.391 -5.865) 21.219 14.832 ( 0.198 -20.391 5.865) 21.219 15.944 ( -2.665 -31.897 -2.226) 32.086 15.944 ( -2.665 -31.897 2.226) 32.086 17.527 ( -0.730 25.187 -1.092) 25.221 17.527 ( -0.730 25.187 1.092) 25.221 18.326 ( 0.579 -9.683 -0.369) 9.708 18.326 ( 0.579 -9.683 0.369) 9.708 ======================= Grid point 98 (33/36) ======================= q-point: ( 0.00 -0.50 -0.50) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 2.32e-04 2.32e-04 2.32e-04 2.32e-04 2.32e-04 2.32e-04 2.32e-04 2.32e-04 2.32e-04 2.32e-04 2.32e-04 2.32e-04 2.32e-04 2.32e-04 2.32e-04 2.32e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 Number of triplets: 20 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.981 ( 0.000 -0.000 -0.000) 0.000 0.981 ( 0.000 0.000 -0.000) 0.000 1.006 ( 0.000 -0.000 0.000) 0.000 1.006 ( 0.000 0.000 0.000) 0.000 1.252 ( 0.000 0.000 0.000) 0.000 1.252 ( 0.000 -0.000 0.000) 0.000 1.301 ( 0.000 0.000 -0.000) 0.000 1.301 ( 0.000 0.000 -0.000) 0.000 1.643 ( 0.000 0.000 0.000) 0.000 1.643 ( 0.000 0.000 0.000) 0.000 1.811 ( 0.000 0.000 0.000) 0.000 1.811 ( 0.000 0.000 0.000) 0.000 1.909 ( 0.000 -0.000 -0.000) 0.000 1.909 ( 0.000 0.000 -0.000) 0.000 1.948 ( 0.000 -0.000 0.000) 0.000 1.948 ( 0.000 0.000 0.000) 0.000 2.049 ( 0.000 -0.000 0.000) 0.000 2.049 ( 0.000 0.000 0.000) 0.000 2.200 ( 0.000 -0.000 0.000) 0.000 2.200 ( 0.000 0.000 0.000) 0.000 2.203 ( 0.000 -0.000 -0.000) 0.000 2.203 ( 0.000 0.000 0.000) 0.000 2.327 ( 0.000 -0.000 0.000) 0.000 2.327 ( 0.000 0.000 0.000) 0.000 2.387 ( 0.000 -0.000 0.000) 0.000 2.387 ( 0.000 0.000 0.000) 0.000 2.468 ( 0.000 -0.000 0.000) 0.000 2.468 ( 0.000 0.000 0.000) 0.000 2.510 ( 0.000 0.000 0.000) 0.000 2.510 ( 0.000 -0.000 0.000) 0.000 2.513 ( 0.000 0.000 -0.000) 0.000 2.513 ( 0.000 -0.000 -0.000) 0.000 2.658 ( 0.000 0.000 0.000) 0.000 2.658 ( 0.000 0.000 0.000) 0.000 2.711 ( 0.000 0.000 0.000) 0.000 2.711 ( 0.000 -0.000 0.000) 0.000 2.751 ( 0.000 -0.000 0.000) 0.000 2.751 ( 0.000 0.000 0.000) 0.000 2.782 ( 0.000 0.000 0.000) 0.000 2.782 ( 0.000 0.000 0.000) 0.000 2.985 ( 0.000 0.000 0.000) 0.000 2.985 ( 0.000 0.000 0.000) 0.000 3.041 ( 0.000 0.000 -0.000) 0.000 3.041 ( 0.000 0.000 0.000) 0.000 3.176 ( 0.000 0.000 -0.000) 0.000 3.176 ( 0.000 0.000 0.000) 0.000 3.190 ( 0.000 -0.000 0.000) 0.000 3.190 ( 0.000 0.000 0.000) 0.000 3.191 ( 0.000 -0.000 -0.000) 0.000 3.191 ( 0.000 0.000 -0.000) 0.000 3.282 ( 0.000 -0.000 -0.000) 0.000 3.282 ( 0.000 0.000 -0.000) 0.000 3.287 ( 0.000 -0.000 0.000) 0.000 3.287 ( 0.000 0.000 0.000) 0.000 3.432 ( 0.000 0.000 0.000) 0.000 3.432 ( 0.000 0.000 0.000) 0.000 3.535 ( 0.000 0.000 0.000) 0.000 3.535 ( 0.000 0.000 0.000) 0.000 3.587 ( 0.000 0.000 0.000) 0.000 3.587 ( 0.000 0.000 0.000) 0.000 3.668 ( 0.000 0.000 0.000) 0.000 3.668 ( 0.000 0.000 0.000) 0.000 3.793 ( 0.000 0.000 0.000) 0.000 3.793 ( 0.000 0.000 0.000) 0.000 4.003 ( 0.000 0.000 0.000) 0.000 4.003 ( 0.000 0.000 0.000) 0.000 4.049 ( 0.000 0.000 -0.000) 0.000 4.049 ( 0.000 0.000 0.000) 0.000 4.187 ( 0.000 0.000 0.000) 0.000 4.187 ( 0.000 0.000 0.000) 0.000 4.330 ( 0.000 0.000 0.000) 0.000 4.330 ( 0.000 0.000 0.000) 0.000 4.490 ( 0.000 0.000 0.000) 0.000 4.490 ( 0.000 0.000 0.000) 0.000 4.821 ( 0.000 0.000 0.000) 0.000 4.821 ( 0.000 0.000 0.000) 0.000 5.382 ( 0.000 0.000 0.000) 0.000 5.382 ( 0.000 0.000 0.000) 0.000 5.580 ( 0.000 0.000 0.000) 0.000 5.580 ( 0.000 0.000 0.000) 0.000 5.994 ( 0.000 0.000 0.000) 0.000 5.994 ( 0.000 0.000 0.000) 0.000 6.072 ( 0.000 -0.000 0.000) 0.000 6.072 ( 0.000 -0.000 0.000) 0.000 11.289 ( 0.000 0.000 0.000) 0.000 11.289 ( 0.000 0.000 0.000) 0.000 11.422 ( 0.000 0.000 0.000) 0.000 11.422 ( 0.000 0.000 0.000) 0.000 11.553 ( 0.000 -0.000 0.000) 0.000 11.553 ( 0.000 0.000 0.000) 0.000 11.665 ( 0.000 -0.000 0.000) 0.000 11.665 ( 0.000 0.000 0.000) 0.000 12.972 ( 0.000 0.000 0.000) 0.000 12.972 ( 0.000 0.000 0.000) 0.000 13.450 ( 0.000 0.000 0.000) 0.000 13.450 ( 0.000 0.000 0.000) 0.000 13.849 ( 0.000 0.000 0.000) 0.000 13.849 ( 0.000 0.000 0.000) 0.000 13.949 ( 0.000 -0.000 0.000) 0.000 13.949 ( 0.000 -0.000 0.000) 0.000 15.173 ( 0.000 0.000 0.000) 0.000 15.173 ( 0.000 0.000 0.000) 0.000 15.839 ( 0.000 0.000 0.000) 0.000 15.839 ( 0.000 0.000 0.000) 0.000 17.993 ( 0.000 -0.000 0.000) 0.000 17.993 ( 0.000 -0.000 0.000) 0.000 18.021 ( 0.000 0.000 0.000) 0.000 18.021 ( 0.000 0.000 0.000) 0.000 ======================= Grid point 102 (34/36) ======================= q-point: ( 0.14 -0.50 -0.50) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 2.32e-04 2.32e-04 2.32e-04 2.32e-04 2.32e-04 2.32e-04 2.32e-04 2.32e-04 2.32e-04 2.32e-04 2.32e-04 2.32e-04 2.32e-04 2.32e-04 2.32e-04 2.32e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 Number of triplets: 32 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.056 ( 6.430 -0.000 -0.000) 6.430 1.056 ( 6.430 0.000 -0.000) 6.430 1.086 ( 6.755 -0.000 0.000) 6.755 1.086 ( 6.755 0.000 0.000) 6.755 1.285 ( 3.649 -0.000 0.000) 3.649 1.285 ( 3.649 0.000 0.000) 3.649 1.338 ( 4.308 -0.000 0.000) 4.308 1.338 ( 4.308 0.000 0.000) 4.308 1.668 ( 2.081 -0.000 0.000) 2.081 1.668 ( 2.081 0.000 0.000) 2.081 1.790 ( -1.532 -0.000 0.000) 1.532 1.790 ( -1.532 0.000 0.000) 1.532 1.912 ( -0.450 -0.000 -0.000) 0.450 1.912 ( -0.450 0.000 -0.000) 0.450 1.940 ( -0.289 -0.000 0.000) 0.289 1.940 ( -0.289 0.000 0.000) 0.289 2.102 ( 4.647 -0.000 -0.000) 4.647 2.102 ( 4.647 0.000 -0.000) 4.647 2.189 ( -0.862 -0.000 0.000) 0.862 2.189 ( -0.862 0.000 0.000) 0.862 2.232 ( 2.421 -0.000 -0.000) 2.421 2.232 ( 2.421 0.000 -0.000) 2.421 2.326 ( -0.019 -0.000 0.000) 0.019 2.326 ( -0.019 0.000 0.000) 0.019 2.387 ( -0.422 -0.000 0.000) 0.422 2.387 ( -0.422 0.000 0.000) 0.422 2.464 ( 0.093 -0.000 -0.000) 0.093 2.464 ( 0.093 0.000 -0.000) 0.093 2.525 ( 0.970 -0.000 0.000) 0.970 2.525 ( 0.970 0.000 0.000) 0.970 2.532 ( 1.142 -0.000 -0.000) 1.142 2.532 ( 1.142 0.000 -0.000) 1.142 2.618 ( -2.430 -0.000 0.000) 2.430 2.618 ( -2.430 0.000 0.000) 2.430 2.675 ( -3.239 -0.000 0.000) 3.239 2.675 ( -3.239 0.000 0.000) 3.239 2.761 ( 1.045 -0.000 -0.000) 1.045 2.761 ( 1.045 0.000 -0.000) 1.045 2.776 ( -0.829 -0.000 0.000) 0.829 2.776 ( -0.829 0.000 0.000) 0.829 3.000 ( 1.310 -0.000 0.000) 1.310 3.000 ( 1.310 0.000 0.000) 1.310 3.048 ( -0.453 -0.000 -0.000) 0.453 3.048 ( -0.453 0.000 -0.000) 0.453 3.084 ( -6.207 -0.000 0.000) 6.207 3.084 ( -6.207 0.000 0.000) 6.207 3.181 ( -0.738 -0.000 0.000) 0.738 3.181 ( -0.738 0.000 0.000) 0.738 3.200 ( 0.931 -0.000 -0.000) 0.931 3.200 ( 0.931 0.000 -0.000) 0.931 3.264 ( -1.438 -0.000 -0.000) 1.438 3.264 ( -1.438 0.000 0.000) 1.438 3.341 ( 3.186 -0.000 0.000) 3.186 3.341 ( 3.186 0.000 0.000) 3.186 3.434 ( 0.839 -0.000 0.000) 0.839 3.434 ( 0.839 0.000 0.000) 0.839 3.567 ( 2.542 -0.000 0.000) 2.542 3.567 ( 2.542 0.000 0.000) 2.542 3.588 ( -0.688 -0.000 -0.000) 0.688 3.588 ( -0.688 0.000 -0.000) 0.688 3.676 ( 0.644 -0.000 0.000) 0.644 3.676 ( 0.644 0.000 0.000) 0.644 3.751 ( -3.073 -0.000 0.000) 3.073 3.751 ( -3.073 0.000 0.000) 3.073 3.993 ( -0.643 0.000 0.000) 0.643 3.993 ( -0.643 0.000 0.000) 0.643 4.090 ( 3.393 0.000 0.000) 3.393 4.090 ( 3.393 0.000 0.000) 3.393 4.201 ( 1.342 -0.000 -0.000) 1.342 4.201 ( 1.342 0.000 -0.000) 1.342 4.322 ( -0.919 -0.000 0.000) 0.919 4.322 ( -0.919 0.000 0.000) 0.919 4.495 ( 0.340 -0.000 -0.000) 0.340 4.495 ( 0.340 0.000 -0.000) 0.340 4.799 ( -2.190 -0.000 0.000) 2.190 4.799 ( -2.190 0.000 0.000) 2.190 5.380 ( -0.066 -0.000 0.000) 0.066 5.380 ( -0.066 0.000 0.000) 0.066 5.562 ( -1.675 -0.000 0.000) 1.675 5.562 ( -1.675 0.000 -0.000) 1.675 5.998 ( 0.394 -0.000 -0.000) 0.394 5.998 ( 0.394 0.000 -0.000) 0.394 6.063 ( -0.867 -0.000 0.000) 0.867 6.063 ( -0.867 0.000 0.000) 0.867 11.298 ( 0.791 -0.000 -0.000) 0.791 11.298 ( 0.791 0.000 -0.000) 0.791 11.408 ( -1.327 -0.000 0.000) 1.327 11.408 ( -1.327 0.000 0.000) 1.327 11.550 ( -0.222 -0.000 0.000) 0.222 11.550 ( -0.222 0.000 0.000) 0.222 11.657 ( -0.847 -0.000 0.000) 0.847 11.657 ( -0.847 0.000 0.000) 0.847 12.996 ( 2.323 -0.000 0.000) 2.323 12.996 ( 2.323 0.000 0.000) 2.323 13.382 ( -5.480 -0.000 -0.000) 5.480 13.382 ( -5.480 0.000 -0.000) 5.480 13.924 ( 7.248 -0.000 0.000) 7.248 13.924 ( 7.248 0.000 0.000) 7.248 14.045 ( 8.068 -0.000 -0.000) 8.068 14.045 ( 8.068 0.000 -0.000) 8.068 15.158 ( -1.347 -0.000 0.000) 1.347 15.158 ( -1.347 0.000 0.000) 1.347 15.725 ( -10.673 -0.000 -0.000) 10.673 15.725 ( -10.673 0.000 -0.000) 10.673 17.996 ( 0.342 -0.000 0.000) 0.342 17.996 ( 0.342 0.000 0.000) 0.342 18.022 ( 0.067 -0.000 -0.000) 0.067 18.022 ( 0.067 0.000 -0.000) 0.067 ======================= Grid point 106 (35/36) ======================= q-point: ( 0.29 -0.50 -0.50) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 2.32e-04 2.32e-04 2.32e-04 2.32e-04 2.32e-04 2.32e-04 2.32e-04 2.32e-04 2.32e-04 2.32e-04 2.32e-04 2.32e-04 2.32e-04 2.32e-04 2.32e-04 2.32e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 Number of triplets: 32 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.171 ( 4.530 -0.000 -0.000) 4.530 1.171 ( 4.530 0.000 -0.000) 4.530 1.201 ( 4.141 -0.000 0.000) 4.141 1.201 ( 4.141 0.000 0.000) 4.141 1.403 ( 8.027 -0.000 -0.000) 8.027 1.403 ( 8.027 0.000 -0.000) 8.027 1.483 ( 9.541 -0.000 0.000) 9.541 1.483 ( 9.541 0.000 0.000) 9.541 1.705 ( 1.380 -0.000 0.000) 1.380 1.705 ( 1.380 0.000 0.000) 1.380 1.769 ( -0.311 -0.000 0.000) 0.311 1.769 ( -0.311 0.000 0.000) 0.311 1.879 ( -2.646 -0.000 -0.000) 2.646 1.879 ( -2.646 -0.000 -0.000) 2.646 1.949 ( 1.156 0.000 0.000) 1.156 1.949 ( 1.156 0.000 0.000) 1.156 2.173 ( -0.785 -0.000 -0.000) 0.785 2.173 ( -0.785 0.000 -0.000) 0.785 2.181 ( 2.203 -0.000 0.000) 2.203 2.181 ( 2.203 0.000 -0.000) 2.203 2.287 ( 2.992 -0.000 -0.000) 2.992 2.287 ( 2.992 0.000 -0.000) 2.992 2.326 ( -0.242 -0.000 0.000) 0.242 2.326 ( -0.242 0.000 0.000) 0.242 2.364 ( -1.600 -0.000 0.000) 1.600 2.364 ( -1.600 0.000 0.000) 1.600 2.442 ( -3.242 -0.000 -0.000) 3.242 2.442 ( -3.242 0.000 -0.000) 3.242 2.505 ( -2.376 -0.000 0.000) 2.376 2.505 ( -2.376 0.000 0.000) 2.376 2.542 ( -1.000 0.000 -0.000) 1.000 2.542 ( -1.000 0.000 -0.000) 1.000 2.612 ( -1.328 -0.000 0.000) 1.328 2.612 ( -1.328 0.000 0.000) 1.328 2.633 ( 2.371 -0.000 -0.000) 2.371 2.633 ( 2.371 0.000 -0.000) 2.371 2.779 ( 2.809 -0.000 -0.000) 2.809 2.779 ( 2.809 0.000 -0.000) 2.809 2.802 ( 3.399 -0.000 0.000) 3.399 2.802 ( 3.399 0.000 0.000) 3.399 2.960 ( -4.343 -0.000 0.000) 4.343 2.960 ( -4.343 0.000 0.000) 4.343 3.008 ( -3.127 -0.000 0.000) 3.127 3.008 ( -3.127 0.000 0.000) 3.127 3.053 ( 2.236 -0.000 -0.000) 2.236 3.053 ( 2.236 0.000 -0.000) 2.236 3.177 ( 0.649 -0.000 0.000) 0.649 3.177 ( 0.649 0.000 0.000) 0.649 3.208 ( -0.431 -0.000 -0.000) 0.431 3.208 ( -0.431 0.000 -0.000) 0.431 3.249 ( -0.200 -0.000 -0.000) 0.200 3.249 ( -0.200 0.000 -0.000) 0.200 3.399 ( 2.948 -0.000 0.000) 2.948 3.399 ( 2.948 0.000 0.000) 2.948 3.447 ( -0.782 -0.000 0.000) 0.782 3.447 ( -0.782 0.000 0.000) 0.782 3.571 ( -0.224 -0.000 0.000) 0.224 3.571 ( -0.224 0.000 0.000) 0.224 3.578 ( -2.401 -0.000 -0.000) 2.401 3.578 ( -2.401 0.000 -0.000) 2.401 3.677 ( -0.395 -0.000 0.000) 0.395 3.677 ( -0.395 0.000 0.000) 0.395 3.718 ( 0.116 -0.000 0.000) 0.116 3.718 ( 0.116 0.000 0.000) 0.116 3.994 ( 1.083 -0.000 0.000) 1.083 3.994 ( 1.083 0.000 0.000) 1.083 4.152 ( 1.889 -0.000 -0.000) 1.889 4.152 ( 1.889 0.000 -0.000) 1.889 4.235 ( 1.976 -0.000 -0.000) 1.976 4.235 ( 1.976 0.000 -0.000) 1.976 4.298 ( -0.940 -0.000 0.000) 0.940 4.298 ( -0.940 0.000 0.000) 0.940 4.497 ( 0.045 -0.000 -0.000) 0.045 4.497 ( 0.045 0.000 -0.000) 0.045 4.736 ( -4.235 -0.000 -0.000) 4.235 4.736 ( -4.235 0.000 -0.000) 4.235 5.387 ( 0.978 -0.000 0.000) 0.978 5.387 ( 0.978 0.000 0.000) 0.978 5.521 ( -2.337 -0.000 0.000) 2.337 5.521 ( -2.337 0.000 0.000) 2.337 6.007 ( 0.418 -0.000 -0.000) 0.418 6.007 ( 0.418 0.000 -0.000) 0.418 6.042 ( -1.080 -0.000 0.000) 1.080 6.042 ( -1.080 0.000 0.000) 1.080 11.315 ( 0.851 -0.000 -0.000) 0.851 11.315 ( 0.851 0.000 -0.000) 0.851 11.377 ( -1.624 -0.000 0.000) 1.624 11.377 ( -1.624 0.000 0.000) 1.624 11.549 ( 0.223 -0.000 0.000) 0.223 11.549 ( 0.223 0.000 0.000) 0.223 11.631 ( -1.721 -0.000 0.000) 1.721 11.631 ( -1.721 0.000 0.000) 1.721 13.054 ( 3.410 -0.000 0.000) 3.410 13.054 ( 3.410 0.000 0.000) 3.410 13.277 ( -4.836 -0.000 -0.000) 4.836 13.277 ( -4.836 0.000 -0.000) 4.836 14.098 ( 9.482 -0.000 0.000) 9.482 14.098 ( 9.482 0.000 0.000) 9.482 14.203 ( 7.084 -0.000 -0.000) 7.084 14.203 ( 7.084 0.000 -0.000) 7.084 15.133 ( -0.765 -0.000 0.000) 0.765 15.133 ( -0.765 0.000 0.000) 0.765 15.478 ( -13.112 -0.000 -0.000) 13.112 15.478 ( -13.112 0.000 -0.000) 13.112 18.004 ( 0.436 -0.000 0.000) 0.436 18.004 ( 0.436 0.000 0.000) 0.436 18.022 ( -0.098 -0.000 -0.000) 0.098 18.022 ( -0.098 0.000 -0.000) 0.098 ======================= Grid point 110 (36/36) ======================= q-point: ( 0.43 -0.50 -0.50) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 2.32e-04 2.32e-04 2.32e-04 2.32e-04 2.32e-04 2.32e-04 2.32e-04 2.32e-04 2.32e-04 2.32e-04 2.32e-04 2.32e-04 2.32e-04 2.32e-04 2.32e-04 2.32e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 Number of triplets: 32 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.234 ( 2.010 -0.000 -0.000) 2.010 1.234 ( 2.010 0.000 -0.000) 2.010 1.248 ( 0.729 -0.000 -0.000) 0.729 1.248 ( 0.729 0.000 0.000) 0.729 1.559 ( 6.828 -0.000 -0.000) 6.828 1.559 ( 6.828 0.000 -0.000) 6.828 1.617 ( 2.100 -0.000 0.000) 2.100 1.617 ( 2.100 0.000 0.000) 2.100 1.722 ( 0.701 -0.000 0.000) 0.701 1.722 ( 0.701 0.000 0.000) 0.701 1.757 ( -2.548 -0.000 0.000) 2.548 1.757 ( -2.548 0.000 -0.000) 2.548 1.881 ( 5.239 0.000 -0.000) 5.239 1.881 ( 5.239 0.000 -0.000) 5.239 1.964 ( -0.860 -0.000 -0.000) 0.860 1.964 ( -0.860 0.000 -0.000) 0.860 2.162 ( 0.097 -0.000 0.000) 0.097 2.162 ( 0.097 0.000 0.000) 0.097 2.189 ( -1.353 -0.000 -0.000) 1.353 2.189 ( -1.353 0.000 -0.000) 1.353 2.280 ( -2.803 -0.000 -0.000) 2.803 2.280 ( -2.803 0.000 0.000) 2.803 2.289 ( -2.692 -0.000 0.000) 2.692 2.289 ( -2.692 -0.000 0.000) 2.692 2.362 ( 1.149 -0.000 0.000) 1.149 2.362 ( 1.149 0.000 0.000) 1.149 2.388 ( -1.342 -0.000 -0.000) 1.342 2.388 ( -1.342 0.000 -0.000) 1.342 2.485 ( 0.208 -0.000 0.000) 0.208 2.485 ( 0.208 0.000 0.000) 0.208 2.500 ( -1.356 -0.000 -0.000) 1.356 2.500 ( -1.356 0.000 -0.000) 1.356 2.623 ( 1.482 -0.000 0.000) 1.482 2.623 ( 1.482 0.000 0.000) 1.482 2.652 ( -0.653 -0.000 0.000) 0.653 2.652 ( -0.653 0.000 0.000) 0.653 2.869 ( 2.019 -0.000 -0.000) 2.019 2.869 ( 2.019 0.000 -0.000) 2.019 2.873 ( 2.764 -0.000 0.000) 2.764 2.873 ( 2.764 0.000 0.000) 2.764 2.916 ( 1.488 -0.000 0.000) 1.488 2.916 ( 1.488 0.000 0.000) 1.488 2.957 ( -1.559 -0.000 0.000) 1.559 2.957 ( -1.559 0.000 0.000) 1.559 3.101 ( 3.118 -0.000 -0.000) 3.118 3.101 ( 3.118 0.000 -0.000) 3.118 3.179 ( -3.339 -0.000 0.000) 3.339 3.179 ( -3.339 0.000 0.000) 3.339 3.205 ( 1.805 -0.000 -0.000) 1.805 3.205 ( 1.805 0.000 -0.000) 1.805 3.233 ( -1.180 -0.000 0.000) 1.180 3.233 ( -1.180 0.000 0.000) 1.180 3.418 ( -0.421 -0.000 -0.000) 0.421 3.418 ( -0.421 0.000 -0.000) 0.421 3.439 ( -0.284 -0.000 0.000) 0.284 3.439 ( -0.284 0.000 0.000) 0.284 3.521 ( -0.835 -0.000 0.000) 0.835 3.521 ( -0.835 0.000 0.000) 0.835 3.554 ( -2.200 -0.000 -0.000) 2.200 3.554 ( -2.200 0.000 -0.000) 2.200 3.691 ( 1.869 -0.000 -0.000) 1.869 3.691 ( 1.869 0.000 0.000) 1.869 3.720 ( -0.641 -0.000 0.000) 0.641 3.720 ( -0.641 0.000 -0.000) 0.641 4.042 ( 3.788 -0.000 0.000) 3.788 4.042 ( 3.788 0.000 0.000) 3.788 4.126 ( -3.954 -0.000 -0.000) 3.954 4.126 ( -3.954 0.000 -0.000) 3.954 4.273 ( 1.813 -0.000 -0.000) 1.813 4.273 ( 1.813 0.000 -0.000) 1.813 4.297 ( -0.249 -0.000 0.000) 0.249 4.297 ( -0.249 0.000 0.000) 0.249 4.529 ( 4.011 -0.000 0.000) 4.011 4.529 ( 4.011 0.000 -0.000) 4.011 4.635 ( -5.889 -0.000 -0.000) 5.889 4.635 ( -5.889 0.000 0.000) 5.889 5.421 ( 2.381 -0.000 0.000) 2.381 5.421 ( 2.381 0.000 0.000) 2.381 5.472 ( -2.689 -0.000 0.000) 2.689 5.472 ( -2.689 0.000 0.000) 2.689 6.014 ( 0.398 -0.000 -0.000) 0.398 6.014 ( 0.398 0.000 -0.000) 0.398 6.024 ( -0.708 -0.000 0.000) 0.708 6.024 ( -0.708 0.000 0.000) 0.708 11.330 ( 0.795 -0.000 -0.000) 0.795 11.330 ( 0.795 0.000 -0.000) 0.795 11.349 ( -1.201 -0.000 0.000) 1.201 11.349 ( -1.201 0.000 0.000) 1.201 11.563 ( 1.215 -0.000 0.000) 1.215 11.563 ( 1.215 0.000 0.000) 1.215 11.594 ( -1.905 -0.000 0.000) 1.905 11.594 ( -1.905 0.000 0.000) 1.905 13.123 ( 3.578 -0.000 0.000) 3.578 13.123 ( 3.578 0.000 0.000) 3.578 13.194 ( -3.784 -0.000 0.000) 3.784 13.194 ( -3.784 0.000 -0.000) 3.784 14.253 ( 5.508 -0.000 0.000) 5.508 14.253 ( 5.508 0.000 0.000) 5.508 14.293 ( 1.551 -0.000 -0.000) 1.551 14.293 ( 1.551 0.000 -0.000) 1.551 15.147 ( 2.765 -0.000 0.000) 2.765 15.147 ( 2.765 0.000 0.000) 2.765 15.258 ( -8.746 -0.000 -0.000) 8.746 15.258 ( -8.746 0.000 -0.000) 8.746 18.012 ( 0.369 -0.000 0.000) 0.369 18.012 ( 0.369 0.000 0.000) 0.369 18.018 ( -0.259 -0.000 -0.000) 0.259 18.018 ( -0.259 0.000 -0.000) 0.259 =================== 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 3/12096 10.0 104.349 99.918 101.396 0.000 0.000 0.000 3/12096 20.0 23.169 24.611 21.341 0.000 0.000 -0.000 3/12096 30.0 10.030 10.974 8.969 0.000 0.000 -0.000 3/12096 40.0 6.109 6.871 5.439 0.000 0.000 -0.000 3/12096 50.0 4.400 5.065 3.919 0.000 0.000 -0.000 3/12096 60.0 3.464 4.072 3.088 0.000 0.000 -0.000 3/12096 70.0 2.875 3.448 2.563 0.000 0.000 -0.000 3/12096 80.0 2.467 3.021 2.199 0.000 0.000 -0.000 3/12096 90.0 2.167 2.710 1.931 0.000 0.000 -0.000 3/12096 100.0 1.937 2.473 1.725 0.000 0.000 -0.000 3/12096 110.0 1.753 2.287 1.560 0.000 0.000 -0.000 3/12096 120.0 1.603 2.136 1.426 0.000 0.000 -0.000 3/12096 130.0 1.478 2.010 1.314 0.000 0.000 -0.000 3/12096 140.0 1.372 1.903 1.218 0.000 0.000 -0.000 3/12096 150.0 1.281 1.810 1.137 0.000 0.000 -0.000 3/12096 160.0 1.202 1.728 1.066 0.000 0.000 -0.000 3/12096 170.0 1.133 1.655 1.003 0.000 0.000 -0.000 3/12096 180.0 1.071 1.589 0.948 0.000 0.000 -0.000 3/12096 190.0 1.016 1.528 0.899 0.000 0.000 -0.000 3/12096 200.0 0.967 1.473 0.854 0.000 0.000 -0.000 3/12096 210.0 0.922 1.422 0.814 0.000 0.000 -0.000 3/12096 220.0 0.881 1.374 0.778 0.000 0.000 -0.000 3/12096 230.0 0.844 1.330 0.745 0.000 0.000 -0.000 3/12096 240.0 0.810 1.288 0.714 0.000 0.000 -0.000 3/12096 250.0 0.779 1.249 0.686 0.000 0.000 -0.000 3/12096 260.0 0.750 1.212 0.660 0.000 0.000 -0.000 3/12096 270.0 0.723 1.177 0.636 0.000 0.000 -0.000 3/12096 280.0 0.698 1.144 0.614 0.000 0.000 -0.000 3/12096 290.0 0.674 1.113 0.593 0.000 0.000 -0.000 3/12096 300.0 0.652 1.083 0.574 0.000 0.000 -0.000 3/12096 310.0 0.632 1.055 0.556 0.000 0.000 -0.000 3/12096 320.0 0.613 1.028 0.539 0.000 0.000 -0.000 3/12096 330.0 0.595 1.002 0.523 0.000 0.000 -0.000 3/12096 340.0 0.578 0.978 0.508 0.000 0.000 -0.000 3/12096 350.0 0.561 0.954 0.493 0.000 0.000 -0.000 3/12096 360.0 0.546 0.932 0.480 0.000 0.000 -0.000 3/12096 370.0 0.532 0.911 0.467 0.000 0.000 -0.000 3/12096 380.0 0.518 0.890 0.455 0.000 0.000 -0.000 3/12096 390.0 0.505 0.871 0.443 0.000 0.000 -0.000 3/12096 400.0 0.493 0.852 0.433 0.000 0.000 -0.000 3/12096 410.0 0.481 0.834 0.422 0.000 0.000 -0.000 3/12096 420.0 0.470 0.816 0.412 0.000 0.000 -0.000 3/12096 430.0 0.459 0.800 0.403 0.000 0.000 -0.000 3/12096 440.0 0.449 0.784 0.394 0.000 0.000 -0.000 3/12096 450.0 0.439 0.768 0.385 0.000 0.000 -0.000 3/12096 460.0 0.430 0.753 0.377 0.000 0.000 -0.000 3/12096 470.0 0.421 0.739 0.369 0.000 0.000 -0.000 3/12096 480.0 0.412 0.725 0.361 0.000 0.000 -0.000 3/12096 490.0 0.404 0.712 0.354 0.000 0.000 -0.000 3/12096 500.0 0.396 0.699 0.347 0.000 0.000 -0.000 3/12096 510.0 0.388 0.686 0.340 0.000 0.000 -0.000 3/12096 520.0 0.381 0.674 0.334 0.000 0.000 -0.000 3/12096 530.0 0.374 0.663 0.328 0.000 0.000 -0.000 3/12096 540.0 0.367 0.652 0.322 0.000 0.000 -0.000 3/12096 550.0 0.360 0.641 0.316 0.000 0.000 -0.000 3/12096 560.0 0.354 0.630 0.310 0.000 0.000 -0.000 3/12096 570.0 0.348 0.620 0.305 0.000 0.000 -0.000 3/12096 580.0 0.342 0.610 0.300 0.000 0.000 -0.000 3/12096 590.0 0.336 0.601 0.295 0.000 0.000 -0.000 3/12096 600.0 0.331 0.591 0.290 0.000 0.000 -0.000 3/12096 610.0 0.325 0.582 0.285 0.000 0.000 -0.000 3/12096 620.0 0.320 0.573 0.281 0.000 0.000 -0.000 3/12096 630.0 0.315 0.565 0.276 0.000 0.000 -0.000 3/12096 640.0 0.310 0.557 0.272 0.000 0.000 -0.000 3/12096 650.0 0.306 0.549 0.268 0.000 0.000 -0.000 3/12096 660.0 0.301 0.541 0.264 0.000 0.000 -0.000 3/12096 670.0 0.297 0.533 0.260 0.000 0.000 -0.000 3/12096 680.0 0.292 0.526 0.256 0.000 0.000 -0.000 3/12096 690.0 0.288 0.519 0.252 0.000 0.000 -0.000 3/12096 700.0 0.284 0.512 0.249 0.000 0.000 -0.000 3/12096 710.0 0.280 0.505 0.245 0.000 0.000 -0.000 3/12096 720.0 0.276 0.498 0.242 0.000 0.000 -0.000 3/12096 730.0 0.272 0.492 0.239 0.000 0.000 -0.000 3/12096 740.0 0.269 0.485 0.235 0.000 0.000 -0.000 3/12096 750.0 0.265 0.479 0.232 0.000 0.000 -0.000 3/12096 760.0 0.262 0.473 0.229 0.000 0.000 -0.000 3/12096 770.0 0.258 0.467 0.226 0.000 0.000 -0.000 3/12096 780.0 0.255 0.462 0.223 0.000 0.000 -0.000 3/12096 790.0 0.252 0.456 0.221 0.000 0.000 -0.000 3/12096 800.0 0.249 0.451 0.218 0.000 0.000 -0.000 3/12096 810.0 0.246 0.445 0.215 0.000 0.000 -0.000 3/12096 820.0 0.243 0.440 0.213 0.000 0.000 -0.000 3/12096 830.0 0.240 0.435 0.210 0.000 0.000 -0.000 3/12096 840.0 0.237 0.430 0.208 0.000 0.000 -0.000 3/12096 850.0 0.234 0.425 0.205 0.000 0.000 -0.000 3/12096 860.0 0.232 0.420 0.203 0.000 0.000 -0.000 3/12096 870.0 0.229 0.416 0.200 0.000 0.000 -0.000 3/12096 880.0 0.226 0.411 0.198 0.000 0.000 -0.000 3/12096 890.0 0.224 0.407 0.196 0.000 0.000 -0.000 3/12096 900.0 0.221 0.402 0.194 0.000 0.000 -0.000 3/12096 910.0 0.219 0.398 0.192 0.000 0.000 -0.000 3/12096 920.0 0.217 0.394 0.190 0.000 0.000 -0.000 3/12096 930.0 0.214 0.390 0.188 0.000 0.000 -0.000 3/12096 940.0 0.212 0.386 0.186 0.000 0.000 -0.000 3/12096 950.0 0.210 0.382 0.184 0.000 0.000 -0.000 3/12096 960.0 0.208 0.378 0.182 0.000 0.000 -0.000 3/12096 970.0 0.205 0.374 0.180 0.000 0.000 -0.000 3/12096 980.0 0.203 0.370 0.178 0.000 0.000 -0.000 3/12096 990.0 0.201 0.367 0.176 0.000 0.000 -0.000 3/12096 1000.0 0.199 0.363 0.175 0.000 0.000 -0.000 3/12096 Thermal conductivity related properties were written into "kappa-m744.hdf5". Summary of calculation was written in "phono3py.yaml". -------------------------[time 2026-01-08 19:06:54]------------------------- _ ___ _ __ __| | / _ \ '_ \ / _` | | __/ | | | (_| | \___|_| |_|\__,_|