----------------------------- ------- calculate fc2 ------- ----------------------------- _ _ __ | |__ ___ _ __ ___ _ __ _ _ | '_ \| '_ \ / _ \| '_ \ / _ \ | '_ \| | | | | |_) | | | | (_) | | | | (_) || |_) | |_| | | .__/|_| |_|\___/|_| |_|\___(_) .__/ \__, | |_| |_| |___/ 2.47.1 -------------------------[time 2026-01-07 22:33:19]------------------------- Compiled with OpenMP support (max 128 threads). Running in phonopy.load mode. Python version 3.14.2 Spglib version 2.6.1 Crystal structure was read from "phonopy_mlp_eval_fc2_dataset.yaml.xz". Unit of length: angstrom Settings: Supercell: [2 2 2] Primitive matrix: [1. 0. 0.] [0. 1. 0.] [0. 0. 1.] Spacegroup: P4_2/mnm (136) Number of symmetry operations in supercell: 128 ------------------------------ primitive cell ------------------------------ Lattice vectors: a 4.571991790000000 0.000000000000000 0.000000000000000 b 0.000000000000000 4.571991790000000 0.000000000000000 c 0.000000000000000 0.000000000000000 8.799670290000000 Atomic positions (fractional): *1 Li 0.00000000000000 0.00000000000000 0.33809683400581 6.941 2 Li 0.50000000000000 0.50000000000000 0.83809683400581 6.941 3 Li 0.50000000000000 0.50000000000000 0.16190316599419 6.941 4 Li 0.00000000000000 0.00000000000000 0.66190316599419 6.941 *5 F 0.21838840827155 0.78161159172845 0.50000000000000 18.998 *6 F 0.69062144056749 0.69062144056749 0.65134836708414 18.998 7 F 0.28161159172845 0.28161159172845 0.00000000000000 18.998 8 F 0.71838840827155 0.71838840827155 0.00000000000000 18.998 9 F 0.78161159172845 0.21838840827155 0.50000000000000 18.998 10 F 0.19062144056749 0.80937855943251 0.84865163291586 18.998 11 F 0.30937855943250 0.30937855943250 0.34865163291586 18.998 12 F 0.69062144056749 0.69062144056749 0.34865163291586 18.998 13 F 0.80937855943251 0.19062144056749 0.84865163291586 18.998 14 F 0.80937855943251 0.19062144056749 0.15134836708414 18.998 15 F 0.19062144056749 0.80937855943251 0.15134836708414 18.998 16 F 0.30937855943250 0.30937855943250 0.65134836708414 18.998 *17 Ge 0.00000000000000 0.00000000000000 0.00000000000000 72.640 18 Ge 0.50000000000000 0.50000000000000 0.50000000000000 72.640 -------------------------------- unit cell --------------------------------- Lattice vectors: a 4.571991790000000 0.000000000000000 0.000000000000000 b 0.000000000000000 4.571991790000000 0.000000000000000 c 0.000000000000000 0.000000000000000 8.799670290000000 Atomic positions (fractional): *1 Li 0.00000000000000 0.00000000000000 0.33809683400581 6.941 > 1 2 Li 0.50000000000000 0.50000000000000 0.83809683400581 6.941 > 2 3 Li 0.50000000000000 0.50000000000000 0.16190316599419 6.941 > 3 4 Li 0.00000000000000 0.00000000000000 0.66190316599419 6.941 > 4 *5 F 0.21838840827155 0.78161159172845 0.50000000000000 18.998 > 5 *6 F 0.69062144056749 0.69062144056749 0.65134836708414 18.998 > 6 7 F 0.28161159172845 0.28161159172845 0.00000000000000 18.998 > 7 8 F 0.71838840827155 0.71838840827155 0.00000000000000 18.998 > 8 9 F 0.78161159172845 0.21838840827155 0.50000000000000 18.998 > 9 10 F 0.19062144056749 0.80937855943251 0.84865163291586 18.998 > 10 11 F 0.30937855943250 0.30937855943250 0.34865163291586 18.998 > 11 12 F 0.69062144056749 0.69062144056749 0.34865163291586 18.998 > 12 13 F 0.80937855943251 0.19062144056749 0.84865163291586 18.998 > 13 14 F 0.80937855943251 0.19062144056749 0.15134836708414 18.998 > 14 15 F 0.19062144056749 0.80937855943251 0.15134836708414 18.998 > 15 16 F 0.30937855943250 0.30937855943250 0.65134836708414 18.998 > 16 *17 Ge 0.00000000000000 0.00000000000000 0.00000000000000 72.640 > 17 18 Ge 0.50000000000000 0.50000000000000 0.50000000000000 72.640 > 18 -------------------------------- super cell -------------------------------- Lattice vectors: a 9.143983580000000 0.000000000000000 0.000000000000000 b 0.000000000000000 9.143983580000000 0.000000000000000 c 0.000000000000000 0.000000000000000 17.599340580000000 Atomic positions (fractional): *1 Li 0.00000000000000 0.00000000000000 0.16904841700291 6.941 > 1 2 Li 0.50000000000000 0.00000000000000 0.16904841700291 6.941 > 1 3 Li 0.00000000000000 0.50000000000000 0.16904841700291 6.941 > 1 4 Li 0.50000000000000 0.50000000000000 0.16904841700291 6.941 > 1 5 Li 0.00000000000000 0.00000000000000 0.66904841700291 6.941 > 1 6 Li 0.50000000000000 0.00000000000000 0.66904841700291 6.941 > 1 7 Li 0.00000000000000 0.50000000000000 0.66904841700291 6.941 > 1 8 Li 0.50000000000000 0.50000000000000 0.66904841700291 6.941 > 1 9 Li 0.25000000000000 0.25000000000000 0.41904841700291 6.941 > 2 10 Li 0.75000000000000 0.25000000000000 0.41904841700291 6.941 > 2 11 Li 0.25000000000000 0.75000000000000 0.41904841700291 6.941 > 2 12 Li 0.75000000000000 0.75000000000000 0.41904841700291 6.941 > 2 13 Li 0.25000000000000 0.25000000000000 0.91904841700291 6.941 > 2 14 Li 0.75000000000000 0.25000000000000 0.91904841700291 6.941 > 2 15 Li 0.25000000000000 0.75000000000000 0.91904841700291 6.941 > 2 16 Li 0.75000000000000 0.75000000000000 0.91904841700291 6.941 > 2 17 Li 0.25000000000000 0.25000000000000 0.08095158299709 6.941 > 3 18 Li 0.75000000000000 0.25000000000000 0.08095158299709 6.941 > 3 19 Li 0.25000000000000 0.75000000000000 0.08095158299709 6.941 > 3 20 Li 0.75000000000000 0.75000000000000 0.08095158299709 6.941 > 3 21 Li 0.25000000000000 0.25000000000000 0.58095158299709 6.941 > 3 22 Li 0.75000000000000 0.25000000000000 0.58095158299709 6.941 > 3 23 Li 0.25000000000000 0.75000000000000 0.58095158299709 6.941 > 3 24 Li 0.75000000000000 0.75000000000000 0.58095158299709 6.941 > 3 25 Li 0.00000000000000 0.00000000000000 0.33095158299709 6.941 > 4 26 Li 0.50000000000000 0.00000000000000 0.33095158299709 6.941 > 4 27 Li 0.00000000000000 0.50000000000000 0.33095158299709 6.941 > 4 28 Li 0.50000000000000 0.50000000000000 0.33095158299709 6.941 > 4 29 Li 0.00000000000000 0.00000000000000 0.83095158299709 6.941 > 4 30 Li 0.50000000000000 0.00000000000000 0.83095158299709 6.941 > 4 31 Li 0.00000000000000 0.50000000000000 0.83095158299709 6.941 > 4 32 Li 0.50000000000000 0.50000000000000 0.83095158299709 6.941 > 4 *33 F 0.10919420413578 0.39080579586422 0.25000000000000 18.998 > 5 34 F 0.60919420413578 0.39080579586422 0.25000000000000 18.998 > 5 35 F 0.10919420413578 0.89080579586422 0.25000000000000 18.998 > 5 36 F 0.60919420413578 0.89080579586422 0.25000000000000 18.998 > 5 37 F 0.10919420413578 0.39080579586422 0.75000000000000 18.998 > 5 38 F 0.60919420413578 0.39080579586422 0.75000000000000 18.998 > 5 39 F 0.10919420413578 0.89080579586422 0.75000000000000 18.998 > 5 40 F 0.60919420413578 0.89080579586422 0.75000000000000 18.998 > 5 *41 F 0.34531072028375 0.34531072028375 0.32567418354207 18.998 > 6 42 F 0.84531072028375 0.34531072028375 0.32567418354207 18.998 > 6 43 F 0.34531072028375 0.84531072028375 0.32567418354207 18.998 > 6 44 F 0.84531072028375 0.84531072028375 0.32567418354207 18.998 > 6 45 F 0.34531072028375 0.34531072028375 0.82567418354207 18.998 > 6 46 F 0.84531072028375 0.34531072028375 0.82567418354207 18.998 > 6 47 F 0.34531072028375 0.84531072028375 0.82567418354207 18.998 > 6 48 F 0.84531072028375 0.84531072028375 0.82567418354207 18.998 > 6 49 F 0.14080579586422 0.14080579586422 0.00000000000000 18.998 > 7 50 F 0.64080579586422 0.14080579586422 0.00000000000000 18.998 > 7 51 F 0.14080579586422 0.64080579586422 0.00000000000000 18.998 > 7 52 F 0.64080579586422 0.64080579586422 0.00000000000000 18.998 > 7 53 F 0.14080579586422 0.14080579586422 0.50000000000000 18.998 > 7 54 F 0.64080579586422 0.14080579586422 0.50000000000000 18.998 > 7 55 F 0.14080579586422 0.64080579586422 0.50000000000000 18.998 > 7 56 F 0.64080579586422 0.64080579586422 0.50000000000000 18.998 > 7 57 F 0.35919420413578 0.35919420413578 0.00000000000000 18.998 > 8 58 F 0.85919420413578 0.35919420413578 0.00000000000000 18.998 > 8 59 F 0.35919420413578 0.85919420413578 0.00000000000000 18.998 > 8 60 F 0.85919420413578 0.85919420413578 0.00000000000000 18.998 > 8 61 F 0.35919420413578 0.35919420413578 0.50000000000000 18.998 > 8 62 F 0.85919420413578 0.35919420413578 0.50000000000000 18.998 > 8 63 F 0.35919420413578 0.85919420413578 0.50000000000000 18.998 > 8 64 F 0.85919420413578 0.85919420413578 0.50000000000000 18.998 > 8 65 F 0.39080579586422 0.10919420413578 0.25000000000000 18.998 > 9 66 F 0.89080579586422 0.10919420413578 0.25000000000000 18.998 > 9 67 F 0.39080579586422 0.60919420413578 0.25000000000000 18.998 > 9 68 F 0.89080579586422 0.60919420413578 0.25000000000000 18.998 > 9 69 F 0.39080579586422 0.10919420413578 0.75000000000000 18.998 > 9 70 F 0.89080579586422 0.10919420413578 0.75000000000000 18.998 > 9 71 F 0.39080579586422 0.60919420413578 0.75000000000000 18.998 > 9 72 F 0.89080579586422 0.60919420413578 0.75000000000000 18.998 > 9 73 F 0.09531072028375 0.40468927971625 0.42432581645793 18.998 > 10 74 F 0.59531072028375 0.40468927971625 0.42432581645793 18.998 > 10 75 F 0.09531072028375 0.90468927971625 0.42432581645793 18.998 > 10 76 F 0.59531072028375 0.90468927971625 0.42432581645793 18.998 > 10 77 F 0.09531072028375 0.40468927971625 0.92432581645793 18.998 > 10 78 F 0.59531072028375 0.40468927971625 0.92432581645793 18.998 > 10 79 F 0.09531072028375 0.90468927971625 0.92432581645793 18.998 > 10 80 F 0.59531072028375 0.90468927971625 0.92432581645793 18.998 > 10 81 F 0.15468927971625 0.15468927971625 0.17432581645793 18.998 > 11 82 F 0.65468927971625 0.15468927971625 0.17432581645793 18.998 > 11 83 F 0.15468927971625 0.65468927971625 0.17432581645793 18.998 > 11 84 F 0.65468927971625 0.65468927971625 0.17432581645793 18.998 > 11 85 F 0.15468927971625 0.15468927971625 0.67432581645793 18.998 > 11 86 F 0.65468927971625 0.15468927971625 0.67432581645793 18.998 > 11 87 F 0.15468927971625 0.65468927971625 0.67432581645793 18.998 > 11 88 F 0.65468927971625 0.65468927971625 0.67432581645793 18.998 > 11 89 F 0.34531072028375 0.34531072028375 0.17432581645793 18.998 > 12 90 F 0.84531072028375 0.34531072028375 0.17432581645793 18.998 > 12 91 F 0.34531072028375 0.84531072028375 0.17432581645793 18.998 > 12 92 F 0.84531072028375 0.84531072028375 0.17432581645793 18.998 > 12 93 F 0.34531072028375 0.34531072028375 0.67432581645793 18.998 > 12 94 F 0.84531072028375 0.34531072028375 0.67432581645793 18.998 > 12 95 F 0.34531072028375 0.84531072028375 0.67432581645793 18.998 > 12 96 F 0.84531072028375 0.84531072028375 0.67432581645793 18.998 > 12 97 F 0.40468927971625 0.09531072028375 0.42432581645793 18.998 > 13 98 F 0.90468927971625 0.09531072028375 0.42432581645793 18.998 > 13 99 F 0.40468927971625 0.59531072028375 0.42432581645793 18.998 > 13 100 F 0.90468927971625 0.59531072028375 0.42432581645793 18.998 > 13 101 F 0.40468927971625 0.09531072028375 0.92432581645793 18.998 > 13 102 F 0.90468927971625 0.09531072028375 0.92432581645793 18.998 > 13 103 F 0.40468927971625 0.59531072028375 0.92432581645793 18.998 > 13 104 F 0.90468927971625 0.59531072028375 0.92432581645793 18.998 > 13 105 F 0.40468927971625 0.09531072028375 0.07567418354207 18.998 > 14 106 F 0.90468927971625 0.09531072028375 0.07567418354207 18.998 > 14 107 F 0.40468927971625 0.59531072028375 0.07567418354207 18.998 > 14 108 F 0.90468927971625 0.59531072028375 0.07567418354207 18.998 > 14 109 F 0.40468927971625 0.09531072028375 0.57567418354207 18.998 > 14 110 F 0.90468927971625 0.09531072028375 0.57567418354207 18.998 > 14 111 F 0.40468927971625 0.59531072028375 0.57567418354207 18.998 > 14 112 F 0.90468927971625 0.59531072028375 0.57567418354207 18.998 > 14 113 F 0.09531072028375 0.40468927971625 0.07567418354207 18.998 > 15 114 F 0.59531072028375 0.40468927971625 0.07567418354207 18.998 > 15 115 F 0.09531072028375 0.90468927971625 0.07567418354207 18.998 > 15 116 F 0.59531072028375 0.90468927971625 0.07567418354207 18.998 > 15 117 F 0.09531072028375 0.40468927971625 0.57567418354207 18.998 > 15 118 F 0.59531072028375 0.40468927971625 0.57567418354207 18.998 > 15 119 F 0.09531072028375 0.90468927971625 0.57567418354207 18.998 > 15 120 F 0.59531072028375 0.90468927971625 0.57567418354207 18.998 > 15 121 F 0.15468927971625 0.15468927971625 0.32567418354207 18.998 > 16 122 F 0.65468927971625 0.15468927971625 0.32567418354207 18.998 > 16 123 F 0.15468927971625 0.65468927971625 0.32567418354207 18.998 > 16 124 F 0.65468927971625 0.65468927971625 0.32567418354207 18.998 > 16 125 F 0.15468927971625 0.15468927971625 0.82567418354207 18.998 > 16 126 F 0.65468927971625 0.15468927971625 0.82567418354207 18.998 > 16 127 F 0.15468927971625 0.65468927971625 0.82567418354207 18.998 > 16 128 F 0.65468927971625 0.65468927971625 0.82567418354207 18.998 > 16 *129 Ge 0.00000000000000 0.00000000000000 0.00000000000000 72.640 > 17 130 Ge 0.50000000000000 0.00000000000000 0.00000000000000 72.640 > 17 131 Ge 0.00000000000000 0.50000000000000 0.00000000000000 72.640 > 17 132 Ge 0.50000000000000 0.50000000000000 0.00000000000000 72.640 > 17 133 Ge 0.00000000000000 0.00000000000000 0.50000000000000 72.640 > 17 134 Ge 0.50000000000000 0.00000000000000 0.50000000000000 72.640 > 17 135 Ge 0.00000000000000 0.50000000000000 0.50000000000000 72.640 > 17 136 Ge 0.50000000000000 0.50000000000000 0.50000000000000 72.640 > 17 137 Ge 0.25000000000000 0.25000000000000 0.25000000000000 72.640 > 18 138 Ge 0.75000000000000 0.25000000000000 0.25000000000000 72.640 > 18 139 Ge 0.25000000000000 0.75000000000000 0.25000000000000 72.640 > 18 140 Ge 0.75000000000000 0.75000000000000 0.25000000000000 72.640 > 18 141 Ge 0.25000000000000 0.25000000000000 0.75000000000000 72.640 > 18 142 Ge 0.75000000000000 0.25000000000000 0.75000000000000 72.640 > 18 143 Ge 0.25000000000000 0.75000000000000 0.75000000000000 72.640 > 18 144 Ge 0.75000000000000 0.75000000000000 0.75000000000000 72.640 > 18 ---------------------------------------------------------------------------- NAC parameters were read from "phonopy_mlp_eval_fc2_dataset.yaml.xz". --------------------------- Dielectric constant ---------------------------- 2.1311249 0.0000000 0.0000000 0.0000000 2.1311249 0.0000000 0.0000000 0.0000000 2.1728325 -------------------------- Born effective charges -------------------------- 1 Li 1.1171789 0.0480876 0.0000000 0.0480876 1.1171789 0.0000000 0.0000000 -0.0000000 1.1655656 2 Li 1.1171789 -0.0480876 0.0000000 -0.0480876 1.1171789 0.0000000 0.0000000 -0.0000000 1.1655656 3 Li 1.1171789 -0.0480876 0.0000000 -0.0480876 1.1171789 0.0000000 0.0000000 -0.0000000 1.1655656 4 Li 1.1171789 0.0480876 0.0000000 0.0480876 1.1171789 0.0000000 0.0000000 -0.0000000 1.1655656 5 F -1.0774943 0.3877300 0.0000000 0.3877300 -1.0774943 0.0000000 0.0000000 -0.0000000 -0.7684127 6 F -0.8920264 -0.2164982 -0.1835504 -0.2164982 -0.8920264 -0.1835504 -0.1643316 -0.1643316 -1.0762287 7 F -1.0774943 -0.3877300 0.0000000 -0.3877300 -1.0774943 0.0000000 0.0000000 -0.0000000 -0.7684127 8 F -1.0774943 -0.3877300 0.0000000 -0.3877300 -1.0774943 0.0000000 0.0000000 -0.0000000 -0.7684127 9 F -1.0774943 0.3877300 0.0000000 0.3877300 -1.0774943 0.0000000 0.0000000 -0.0000000 -0.7684127 10 F -0.8920264 0.2164982 0.1835504 0.2164982 -0.8920264 -0.1835504 0.1643316 -0.1643316 -1.0762287 11 F -0.8920264 -0.2164982 -0.1835504 -0.2164982 -0.8920264 -0.1835504 -0.1643316 -0.1643316 -1.0762287 12 F -0.8920264 -0.2164982 0.1835504 -0.2164982 -0.8920264 0.1835504 0.1643316 0.1643316 -1.0762287 13 F -0.8920264 0.2164982 -0.1835504 0.2164982 -0.8920264 0.1835504 -0.1643316 0.1643316 -1.0762287 14 F -0.8920264 0.2164982 0.1835504 0.2164982 -0.8920264 -0.1835504 0.1643316 -0.1643316 -1.0762287 15 F -0.8920264 0.2164982 -0.1835504 0.2164982 -0.8920264 0.1835504 -0.1643316 0.1643316 -1.0762287 16 F -0.8920264 -0.2164982 0.1835504 -0.2164982 -0.8920264 0.1835504 0.1643316 0.1643316 -1.0762287 17 Ge 3.4887363 0.1012426 0.0000000 0.1012426 3.4887363 0.0000000 0.0000000 -0.0000000 3.5106091 18 Ge 3.4887363 -0.1012426 0.0000000 -0.1012426 3.4887363 0.0000000 0.0000000 -0.0000000 3.5106091 ---------------------------------------------------------------------------- Displacement-force dataset was read from "phonopy_mlp_eval_fc2_dataset.yaml.xz". -------------------------------- Symfc start ------------------------------- Symfc version 1.5.4 (https://github.com/symfc/symfc) Citation: A. Seko and A. Togo, Phys. Rev. B, 110, 214302 (2024) Computing [2] order force constants. Permutation basis: 432/432 Permutation basis: 12204/12204 Construct permutation basis matrix. Finding block diagonal structure in projector. Using scipy connected_components. Rank of projector: 862 Number of blocks in projector: 862 Finding block diagonal structure in projector. Using scipy connected_components. Number of blocks in projector (Sum rule): 4 --- Eigsh_solver_block: 1 / 4 --- Block_size: 290 Use standard eigh solver. --- Eigsh_solver_block: 2 / 4 --- Block_size: 217 Use standard eigh solver. --- Eigsh_solver_block: 3 / 4 --- Block_size: 199 Use standard eigh solver. --- Eigsh_solver_block: 4 / 4 --- Block_size: 156 Use standard eigh solver. Tree of FC basis block matrices: - (862, 848), data: False |-- (156, 152), data: True |-- (199, 195), data: True |-- (217, 213), data: True |-- (290, 288), data: True ----- Solver_atoms: 1 -- 144 / 144 Time (Solver_compr_matrix_reshape): 0.008 Solver_block: 100 / 160 - Time: 1.207 Solver_block: 160 / 160 - Time: 0.710 Solver: Calculate X.T @ X and X.T @ y (disp @ compr @ eigvecs).T @ (disp @ compr @ eigvecs): 1.941 --------------------------------- Symfc end -------------------------------- Max drift of force constants: -0.00000000 (zz) -0.00000000 (zz) Permutation basis: 432/432 Permutation basis: 12204/12204 Construct permutation basis matrix. Finding block diagonal structure in projector. Using scipy connected_components. Rank of projector: 862 Number of blocks in projector: 862 Finding block diagonal structure in projector. Using scipy connected_components. Number of blocks in projector (Sum rule): 4 --- Eigsh_solver_block: 1 / 4 --- Block_size: 290 Use standard eigh solver. --- Eigsh_solver_block: 2 / 4 --- Block_size: 217 Use standard eigh solver. --- Eigsh_solver_block: 3 / 4 --- Block_size: 199 Use standard eigh solver. --- Eigsh_solver_block: 4 / 4 --- Block_size: 156 Use standard eigh solver. Tree of FC basis block matrices: - (862, 848), data: False |-- (156, 152), data: True |-- (199, 195), data: True |-- (217, 213), data: True |-- (290, 288), data: True Max drift after symmetrization by symfc projector: -0.00000000 (zz) -0.00000000 (zz) Force constants are written into "force_constants.hdf5". ---------------------------------------------------------------------------- One of the following run modes may be specified for phonon calculations. - Mesh sampling (MESH, --mesh) - Q-points (QPOINTS, --qpoints) - Band structure (BAND, --band) - Animation (ANIME, --anime) - Modulation (MODULATION, --modulation) - Characters of Irreps (IRREPS, --irreps) - Create displacements (CREATE_DISPLACEMENTS, -d) ---------------------------------------------------------------------------- Summary of calculation was written in "phonopy.yaml". -------------------------[time 2026-01-07 22:33:34]------------------------- _ ___ _ __ __| | / _ \ '_ \ / _` | | __/ | | | (_| | \___|_| |_|\__,_| ---------------------------- ------ calculate fc3 ------- ---------------------------- _ _____ _ __ | |__ ___ _ __ ___|___ / _ __ _ _ | '_ \| '_ \ / _ \| '_ \ / _ \ |_ \| '_ \| | | | | |_) | | | | (_) | | | | (_) |__) | |_) | |_| | | .__/|_| |_|\___/|_| |_|\___/____/| .__/ \__, | |_| |_| |___/ 3.23.0 -------------------------[time 2026-01-07 22:33:35]------------------------- Compiled with OpenMP support (max 128 threads). Running in phono3py.load mode. Python version 3.14.2 Spglib version 2.6.1 ----------------------------- General settings ----------------------------- Run mode: force constants HDF5 data compression filter: gzip Crystal structure was read from "phono3py_mlp_eval_fc3_disp.yaml.xz". Supercell (dim): [2 2 2] Primitive matrix: [1. 0. 0.] [0. 1. 0.] [0. 0. 1.] Spacegroup: P4_2/mnm (136) ------------------------------ primitive cell ------------------------------ Lattice vectors: a 4.571991790000000 0.000000000000000 0.000000000000000 b 0.000000000000000 4.571991790000000 0.000000000000000 c 0.000000000000000 0.000000000000000 8.799670290000000 Atomic positions (fractional): 1 Li 0.00000000000000 0.00000000000000 0.33809683400581 6.941 2 Li 0.50000000000000 0.50000000000000 0.83809683400581 6.941 3 Li 0.50000000000000 0.50000000000000 0.16190316599419 6.941 4 Li 0.00000000000000 0.00000000000000 0.66190316599419 6.941 5 F 0.21838840827155 0.78161159172845 0.50000000000000 18.998 6 F 0.69062144056749 0.69062144056749 0.65134836708414 18.998 7 F 0.28161159172845 0.28161159172845 0.00000000000000 18.998 8 F 0.71838840827155 0.71838840827155 0.00000000000000 18.998 9 F 0.78161159172845 0.21838840827155 0.50000000000000 18.998 10 F 0.19062144056749 0.80937855943251 0.84865163291586 18.998 11 F 0.30937855943250 0.30937855943250 0.34865163291586 18.998 12 F 0.69062144056749 0.69062144056749 0.34865163291586 18.998 13 F 0.80937855943251 0.19062144056749 0.84865163291586 18.998 14 F 0.80937855943251 0.19062144056749 0.15134836708414 18.998 15 F 0.19062144056749 0.80937855943251 0.15134836708414 18.998 16 F 0.30937855943250 0.30937855943250 0.65134836708414 18.998 17 Ge 0.00000000000000 0.00000000000000 0.00000000000000 72.640 18 Ge 0.50000000000000 0.50000000000000 0.50000000000000 72.640 -------------------------------- supercell --------------------------------- Lattice vectors: a 9.143983580000000 0.000000000000000 0.000000000000000 b 0.000000000000000 9.143983580000000 0.000000000000000 c 0.000000000000000 0.000000000000000 17.599340580000000 Atomic positions (fractional): 1 Li 0.00000000000000 0.00000000000000 0.16904841700291 6.941 > 1 2 Li 0.50000000000000 0.00000000000000 0.16904841700291 6.941 > 1 3 Li 0.00000000000000 0.50000000000000 0.16904841700291 6.941 > 1 4 Li 0.50000000000000 0.50000000000000 0.16904841700291 6.941 > 1 5 Li 0.00000000000000 0.00000000000000 0.66904841700291 6.941 > 1 6 Li 0.50000000000000 0.00000000000000 0.66904841700291 6.941 > 1 7 Li 0.00000000000000 0.50000000000000 0.66904841700291 6.941 > 1 8 Li 0.50000000000000 0.50000000000000 0.66904841700291 6.941 > 1 9 Li 0.25000000000000 0.25000000000000 0.41904841700291 6.941 > 9 10 Li 0.75000000000000 0.25000000000000 0.41904841700291 6.941 > 9 11 Li 0.25000000000000 0.75000000000000 0.41904841700291 6.941 > 9 12 Li 0.75000000000000 0.75000000000000 0.41904841700291 6.941 > 9 13 Li 0.25000000000000 0.25000000000000 0.91904841700291 6.941 > 9 14 Li 0.75000000000000 0.25000000000000 0.91904841700291 6.941 > 9 15 Li 0.25000000000000 0.75000000000000 0.91904841700291 6.941 > 9 16 Li 0.75000000000000 0.75000000000000 0.91904841700291 6.941 > 9 17 Li 0.25000000000000 0.25000000000000 0.08095158299709 6.941 > 17 18 Li 0.75000000000000 0.25000000000000 0.08095158299709 6.941 > 17 19 Li 0.25000000000000 0.75000000000000 0.08095158299709 6.941 > 17 20 Li 0.75000000000000 0.75000000000000 0.08095158299709 6.941 > 17 21 Li 0.25000000000000 0.25000000000000 0.58095158299709 6.941 > 17 22 Li 0.75000000000000 0.25000000000000 0.58095158299709 6.941 > 17 23 Li 0.25000000000000 0.75000000000000 0.58095158299709 6.941 > 17 24 Li 0.75000000000000 0.75000000000000 0.58095158299709 6.941 > 17 25 Li 0.00000000000000 0.00000000000000 0.33095158299709 6.941 > 25 26 Li 0.50000000000000 0.00000000000000 0.33095158299709 6.941 > 25 27 Li 0.00000000000000 0.50000000000000 0.33095158299709 6.941 > 25 28 Li 0.50000000000000 0.50000000000000 0.33095158299709 6.941 > 25 29 Li 0.00000000000000 0.00000000000000 0.83095158299709 6.941 > 25 30 Li 0.50000000000000 0.00000000000000 0.83095158299709 6.941 > 25 31 Li 0.00000000000000 0.50000000000000 0.83095158299709 6.941 > 25 32 Li 0.50000000000000 0.50000000000000 0.83095158299709 6.941 > 25 33 F 0.10919420413578 0.39080579586422 0.25000000000000 18.998 > 33 34 F 0.60919420413578 0.39080579586422 0.25000000000000 18.998 > 33 35 F 0.10919420413578 0.89080579586422 0.25000000000000 18.998 > 33 36 F 0.60919420413578 0.89080579586422 0.25000000000000 18.998 > 33 37 F 0.10919420413578 0.39080579586422 0.75000000000000 18.998 > 33 38 F 0.60919420413578 0.39080579586422 0.75000000000000 18.998 > 33 39 F 0.10919420413578 0.89080579586422 0.75000000000000 18.998 > 33 40 F 0.60919420413578 0.89080579586422 0.75000000000000 18.998 > 33 41 F 0.34531072028375 0.34531072028375 0.32567418354207 18.998 > 41 42 F 0.84531072028375 0.34531072028375 0.32567418354207 18.998 > 41 43 F 0.34531072028375 0.84531072028375 0.32567418354207 18.998 > 41 44 F 0.84531072028375 0.84531072028375 0.32567418354207 18.998 > 41 45 F 0.34531072028375 0.34531072028375 0.82567418354207 18.998 > 41 46 F 0.84531072028375 0.34531072028375 0.82567418354207 18.998 > 41 47 F 0.34531072028375 0.84531072028375 0.82567418354207 18.998 > 41 48 F 0.84531072028375 0.84531072028375 0.82567418354207 18.998 > 41 49 F 0.14080579586422 0.14080579586422 0.00000000000000 18.998 > 49 50 F 0.64080579586422 0.14080579586422 0.00000000000000 18.998 > 49 51 F 0.14080579586422 0.64080579586422 0.00000000000000 18.998 > 49 52 F 0.64080579586422 0.64080579586422 0.00000000000000 18.998 > 49 53 F 0.14080579586422 0.14080579586422 0.50000000000000 18.998 > 49 54 F 0.64080579586422 0.14080579586422 0.50000000000000 18.998 > 49 55 F 0.14080579586422 0.64080579586422 0.50000000000000 18.998 > 49 56 F 0.64080579586422 0.64080579586422 0.50000000000000 18.998 > 49 57 F 0.35919420413578 0.35919420413578 0.00000000000000 18.998 > 57 58 F 0.85919420413578 0.35919420413578 0.00000000000000 18.998 > 57 59 F 0.35919420413578 0.85919420413578 0.00000000000000 18.998 > 57 60 F 0.85919420413578 0.85919420413578 0.00000000000000 18.998 > 57 61 F 0.35919420413578 0.35919420413578 0.50000000000000 18.998 > 57 62 F 0.85919420413578 0.35919420413578 0.50000000000000 18.998 > 57 63 F 0.35919420413578 0.85919420413578 0.50000000000000 18.998 > 57 64 F 0.85919420413578 0.85919420413578 0.50000000000000 18.998 > 57 65 F 0.39080579586422 0.10919420413578 0.25000000000000 18.998 > 65 66 F 0.89080579586422 0.10919420413578 0.25000000000000 18.998 > 65 67 F 0.39080579586422 0.60919420413578 0.25000000000000 18.998 > 65 68 F 0.89080579586422 0.60919420413578 0.25000000000000 18.998 > 65 69 F 0.39080579586422 0.10919420413578 0.75000000000000 18.998 > 65 70 F 0.89080579586422 0.10919420413578 0.75000000000000 18.998 > 65 71 F 0.39080579586422 0.60919420413578 0.75000000000000 18.998 > 65 72 F 0.89080579586422 0.60919420413578 0.75000000000000 18.998 > 65 73 F 0.09531072028375 0.40468927971625 0.42432581645793 18.998 > 73 74 F 0.59531072028375 0.40468927971625 0.42432581645793 18.998 > 73 75 F 0.09531072028375 0.90468927971625 0.42432581645793 18.998 > 73 76 F 0.59531072028375 0.90468927971625 0.42432581645793 18.998 > 73 77 F 0.09531072028375 0.40468927971625 0.92432581645793 18.998 > 73 78 F 0.59531072028375 0.40468927971625 0.92432581645793 18.998 > 73 79 F 0.09531072028375 0.90468927971625 0.92432581645793 18.998 > 73 80 F 0.59531072028375 0.90468927971625 0.92432581645793 18.998 > 73 81 F 0.15468927971625 0.15468927971625 0.17432581645793 18.998 > 81 82 F 0.65468927971625 0.15468927971625 0.17432581645793 18.998 > 81 83 F 0.15468927971625 0.65468927971625 0.17432581645793 18.998 > 81 84 F 0.65468927971625 0.65468927971625 0.17432581645793 18.998 > 81 85 F 0.15468927971625 0.15468927971625 0.67432581645793 18.998 > 81 86 F 0.65468927971625 0.15468927971625 0.67432581645793 18.998 > 81 87 F 0.15468927971625 0.65468927971625 0.67432581645793 18.998 > 81 88 F 0.65468927971625 0.65468927971625 0.67432581645793 18.998 > 81 89 F 0.34531072028375 0.34531072028375 0.17432581645793 18.998 > 89 90 F 0.84531072028375 0.34531072028375 0.17432581645793 18.998 > 89 91 F 0.34531072028375 0.84531072028375 0.17432581645793 18.998 > 89 92 F 0.84531072028375 0.84531072028375 0.17432581645793 18.998 > 89 93 F 0.34531072028375 0.34531072028375 0.67432581645793 18.998 > 89 94 F 0.84531072028375 0.34531072028375 0.67432581645793 18.998 > 89 95 F 0.34531072028375 0.84531072028375 0.67432581645793 18.998 > 89 96 F 0.84531072028375 0.84531072028375 0.67432581645793 18.998 > 89 97 F 0.40468927971625 0.09531072028375 0.42432581645793 18.998 > 97 98 F 0.90468927971625 0.09531072028375 0.42432581645793 18.998 > 97 99 F 0.40468927971625 0.59531072028375 0.42432581645793 18.998 > 97 100 F 0.90468927971625 0.59531072028375 0.42432581645793 18.998 > 97 101 F 0.40468927971625 0.09531072028375 0.92432581645793 18.998 > 97 102 F 0.90468927971625 0.09531072028375 0.92432581645793 18.998 > 97 103 F 0.40468927971625 0.59531072028375 0.92432581645793 18.998 > 97 104 F 0.90468927971625 0.59531072028375 0.92432581645793 18.998 > 97 105 F 0.40468927971625 0.09531072028375 0.07567418354207 18.998 > 105 106 F 0.90468927971625 0.09531072028375 0.07567418354207 18.998 > 105 107 F 0.40468927971625 0.59531072028375 0.07567418354207 18.998 > 105 108 F 0.90468927971625 0.59531072028375 0.07567418354207 18.998 > 105 109 F 0.40468927971625 0.09531072028375 0.57567418354207 18.998 > 105 110 F 0.90468927971625 0.09531072028375 0.57567418354207 18.998 > 105 111 F 0.40468927971625 0.59531072028375 0.57567418354207 18.998 > 105 112 F 0.90468927971625 0.59531072028375 0.57567418354207 18.998 > 105 113 F 0.09531072028375 0.40468927971625 0.07567418354207 18.998 > 113 114 F 0.59531072028375 0.40468927971625 0.07567418354207 18.998 > 113 115 F 0.09531072028375 0.90468927971625 0.07567418354207 18.998 > 113 116 F 0.59531072028375 0.90468927971625 0.07567418354207 18.998 > 113 117 F 0.09531072028375 0.40468927971625 0.57567418354207 18.998 > 113 118 F 0.59531072028375 0.40468927971625 0.57567418354207 18.998 > 113 119 F 0.09531072028375 0.90468927971625 0.57567418354207 18.998 > 113 120 F 0.59531072028375 0.90468927971625 0.57567418354207 18.998 > 113 121 F 0.15468927971625 0.15468927971625 0.32567418354207 18.998 > 121 122 F 0.65468927971625 0.15468927971625 0.32567418354207 18.998 > 121 123 F 0.15468927971625 0.65468927971625 0.32567418354207 18.998 > 121 124 F 0.65468927971625 0.65468927971625 0.32567418354207 18.998 > 121 125 F 0.15468927971625 0.15468927971625 0.82567418354207 18.998 > 121 126 F 0.65468927971625 0.15468927971625 0.82567418354207 18.998 > 121 127 F 0.15468927971625 0.65468927971625 0.82567418354207 18.998 > 121 128 F 0.65468927971625 0.65468927971625 0.82567418354207 18.998 > 121 129 Ge 0.00000000000000 0.00000000000000 0.00000000000000 72.640 > 129 130 Ge 0.50000000000000 0.00000000000000 0.00000000000000 72.640 > 129 131 Ge 0.00000000000000 0.50000000000000 0.00000000000000 72.640 > 129 132 Ge 0.50000000000000 0.50000000000000 0.00000000000000 72.640 > 129 133 Ge 0.00000000000000 0.00000000000000 0.50000000000000 72.640 > 129 134 Ge 0.50000000000000 0.00000000000000 0.50000000000000 72.640 > 129 135 Ge 0.00000000000000 0.50000000000000 0.50000000000000 72.640 > 129 136 Ge 0.50000000000000 0.50000000000000 0.50000000000000 72.640 > 129 137 Ge 0.25000000000000 0.25000000000000 0.25000000000000 72.640 > 137 138 Ge 0.75000000000000 0.25000000000000 0.25000000000000 72.640 > 137 139 Ge 0.25000000000000 0.75000000000000 0.25000000000000 72.640 > 137 140 Ge 0.75000000000000 0.75000000000000 0.25000000000000 72.640 > 137 141 Ge 0.25000000000000 0.25000000000000 0.75000000000000 72.640 > 137 142 Ge 0.75000000000000 0.25000000000000 0.75000000000000 72.640 > 137 143 Ge 0.25000000000000 0.75000000000000 0.75000000000000 72.640 > 137 144 Ge 0.75000000000000 0.75000000000000 0.75000000000000 72.640 > 137 ---------------------------------------------------------------------------- NAC parameters were read from "phono3py_mlp_eval_fc3_disp.yaml.xz". --------------------------- Dielectric constant ---------------------------- 2.1311249 0.0000000 0.0000000 0.0000000 2.1311249 0.0000000 0.0000000 0.0000000 2.1728325 -------------------------- Born effective charges -------------------------- 1 Li 1.1171789 0.0480876 0.0000000 0.0480876 1.1171789 0.0000000 0.0000000 -0.0000000 1.1655656 2 Li 1.1171789 -0.0480876 0.0000000 -0.0480876 1.1171789 0.0000000 0.0000000 -0.0000000 1.1655656 3 Li 1.1171789 -0.0480876 0.0000000 -0.0480876 1.1171789 0.0000000 0.0000000 -0.0000000 1.1655656 4 Li 1.1171789 0.0480876 0.0000000 0.0480876 1.1171789 0.0000000 0.0000000 -0.0000000 1.1655656 5 F -1.0774943 0.3877300 0.0000000 0.3877300 -1.0774943 0.0000000 0.0000000 -0.0000000 -0.7684127 6 F -0.8920264 -0.2164982 -0.1835504 -0.2164982 -0.8920264 -0.1835504 -0.1643316 -0.1643316 -1.0762287 7 F -1.0774943 -0.3877300 0.0000000 -0.3877300 -1.0774943 0.0000000 0.0000000 -0.0000000 -0.7684127 8 F -1.0774943 -0.3877300 0.0000000 -0.3877300 -1.0774943 0.0000000 0.0000000 -0.0000000 -0.7684127 9 F -1.0774943 0.3877300 0.0000000 0.3877300 -1.0774943 0.0000000 0.0000000 -0.0000000 -0.7684127 10 F -0.8920264 0.2164982 0.1835504 0.2164982 -0.8920264 -0.1835504 0.1643316 -0.1643316 -1.0762287 11 F -0.8920264 -0.2164982 -0.1835504 -0.2164982 -0.8920264 -0.1835504 -0.1643316 -0.1643316 -1.0762287 12 F -0.8920264 -0.2164982 0.1835504 -0.2164982 -0.8920264 0.1835504 0.1643316 0.1643316 -1.0762287 13 F -0.8920264 0.2164982 -0.1835504 0.2164982 -0.8920264 0.1835504 -0.1643316 0.1643316 -1.0762287 14 F -0.8920264 0.2164982 0.1835504 0.2164982 -0.8920264 -0.1835504 0.1643316 -0.1643316 -1.0762287 15 F -0.8920264 0.2164982 -0.1835504 0.2164982 -0.8920264 0.1835504 -0.1643316 0.1643316 -1.0762287 16 F -0.8920264 -0.2164982 0.1835504 -0.2164982 -0.8920264 0.1835504 0.1643316 0.1643316 -1.0762287 17 Ge 3.4887363 0.1012426 0.0000000 0.1012426 3.4887363 0.0000000 0.0000000 -0.0000000 3.5106091 18 Ge 3.4887363 -0.1012426 0.0000000 -0.1012426 3.4887363 0.0000000 0.0000000 -0.0000000 3.5106091 ---------------------------------------------------------------------------- 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 0.0000 0.0100] [ 0.0000 0.0000 -0.0100] Computing fc3[ 33, x, x ] using numpy.linalg.pinv. Displacements (in Angstrom): [ 0.0100 0.0000 0.0000] [-0.0100 0.0000 0.0000] [ 0.0000 0.0000 0.0100] [ 0.0000 0.0000 -0.0100] Computing fc3[ 41, x, x ] using numpy.linalg.pinv. Displacements (in Angstrom): [ 0.0100 0.0000 0.0000] [-0.0100 0.0000 0.0000] [ 0.0000 0.0000 0.0100] [ 0.0000 0.0000 -0.0100] Computing fc3[ 129, x, x ] using numpy.linalg.pinv. Displacements (in Angstrom): [ 0.0100 0.0000 0.0000] [-0.0100 0.0000 0.0000] [ 0.0000 0.0000 0.0100] [ 0.0000 0.0000 -0.0100] Expanding fc3. Symmetrizing fc3 by traditional approach (N=3). Symmetrizing fc2 by traditional approach (N=3). Max drift of fc3: -0.00000006 (zyy) -0.00000006 (zyy) -0.00000006 (zyy) fc3 was written into "fc3.hdf5". Max drift of fc2: 0.00000000 (yz) 0.00000000 (yz) 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 2026-01-07 22:33:51]------------------------- _ ___ _ __ __| | / _ \ '_ \ / _` | | __/ | | | (_| | \___|_| |_|\__,_| ---------------------------- ------ calculate LTC ------- ---------------------------- _ _____ _ __ | |__ ___ _ __ ___|___ / _ __ _ _ | '_ \| '_ \ / _ \| '_ \ / _ \ |_ \| '_ \| | | | | |_) | | | | (_) | | | | (_) |__) | |_) | |_| | | .__/|_| |_|\___/|_| |_|\___/____/| .__/ \__, | |_| |_| |___/ 3.23.0 -------------------------[time 2026-01-07 22:33:51]------------------------- Compiled with OpenMP support (max 128 threads). Running in phono3py.load mode. Python version 3.14.2 Spglib version 2.6.1 ----------------------------- General settings ----------------------------- Run mode: conductivity-RTA HDF5 data compression filter: gzip Crystal structure was read from "phono3py.yaml". Supercell (dim): [2 2 2] Primitive matrix: [1. 0. 0.] [0. 1. 0.] [0. 0. 1.] Spacegroup: P4_2/mnm (136) ------------------------------ primitive cell ------------------------------ Lattice vectors: a 4.571991790000000 0.000000000000000 0.000000000000000 b 0.000000000000000 4.571991790000000 0.000000000000000 c 0.000000000000000 0.000000000000000 8.799670290000000 Atomic positions (fractional): 1 Li 0.00000000000000 0.00000000000000 0.33809683400581 6.941 2 Li 0.50000000000000 0.50000000000000 0.83809683400581 6.941 3 Li 0.50000000000000 0.50000000000000 0.16190316599419 6.941 4 Li 0.00000000000000 0.00000000000000 0.66190316599419 6.941 5 F 0.21838840827155 0.78161159172845 0.50000000000000 18.998 6 F 0.69062144056749 0.69062144056749 0.65134836708414 18.998 7 F 0.28161159172845 0.28161159172845 0.00000000000000 18.998 8 F 0.71838840827155 0.71838840827155 0.00000000000000 18.998 9 F 0.78161159172845 0.21838840827155 0.50000000000000 18.998 10 F 0.19062144056749 0.80937855943251 0.84865163291586 18.998 11 F 0.30937855943250 0.30937855943250 0.34865163291586 18.998 12 F 0.69062144056749 0.69062144056749 0.34865163291586 18.998 13 F 0.80937855943251 0.19062144056749 0.84865163291586 18.998 14 F 0.80937855943251 0.19062144056749 0.15134836708414 18.998 15 F 0.19062144056749 0.80937855943251 0.15134836708414 18.998 16 F 0.30937855943250 0.30937855943250 0.65134836708414 18.998 17 Ge 0.00000000000000 0.00000000000000 0.00000000000000 72.640 18 Ge 0.50000000000000 0.50000000000000 0.50000000000000 72.640 -------------------------------- supercell --------------------------------- Lattice vectors: a 9.143983580000000 0.000000000000000 0.000000000000000 b 0.000000000000000 9.143983580000000 0.000000000000000 c 0.000000000000000 0.000000000000000 17.599340580000000 Atomic positions (fractional): 1 Li 0.00000000000000 0.00000000000000 0.16904841700291 6.941 > 1 2 Li 0.50000000000000 0.00000000000000 0.16904841700291 6.941 > 1 3 Li 0.00000000000000 0.50000000000000 0.16904841700291 6.941 > 1 4 Li 0.50000000000000 0.50000000000000 0.16904841700291 6.941 > 1 5 Li 0.00000000000000 0.00000000000000 0.66904841700291 6.941 > 1 6 Li 0.50000000000000 0.00000000000000 0.66904841700291 6.941 > 1 7 Li 0.00000000000000 0.50000000000000 0.66904841700291 6.941 > 1 8 Li 0.50000000000000 0.50000000000000 0.66904841700291 6.941 > 1 9 Li 0.25000000000000 0.25000000000000 0.41904841700291 6.941 > 9 10 Li 0.75000000000000 0.25000000000000 0.41904841700291 6.941 > 9 11 Li 0.25000000000000 0.75000000000000 0.41904841700291 6.941 > 9 12 Li 0.75000000000000 0.75000000000000 0.41904841700291 6.941 > 9 13 Li 0.25000000000000 0.25000000000000 0.91904841700291 6.941 > 9 14 Li 0.75000000000000 0.25000000000000 0.91904841700291 6.941 > 9 15 Li 0.25000000000000 0.75000000000000 0.91904841700291 6.941 > 9 16 Li 0.75000000000000 0.75000000000000 0.91904841700291 6.941 > 9 17 Li 0.25000000000000 0.25000000000000 0.08095158299709 6.941 > 17 18 Li 0.75000000000000 0.25000000000000 0.08095158299709 6.941 > 17 19 Li 0.25000000000000 0.75000000000000 0.08095158299709 6.941 > 17 20 Li 0.75000000000000 0.75000000000000 0.08095158299709 6.941 > 17 21 Li 0.25000000000000 0.25000000000000 0.58095158299709 6.941 > 17 22 Li 0.75000000000000 0.25000000000000 0.58095158299709 6.941 > 17 23 Li 0.25000000000000 0.75000000000000 0.58095158299709 6.941 > 17 24 Li 0.75000000000000 0.75000000000000 0.58095158299709 6.941 > 17 25 Li 0.00000000000000 0.00000000000000 0.33095158299709 6.941 > 25 26 Li 0.50000000000000 0.00000000000000 0.33095158299709 6.941 > 25 27 Li 0.00000000000000 0.50000000000000 0.33095158299709 6.941 > 25 28 Li 0.50000000000000 0.50000000000000 0.33095158299709 6.941 > 25 29 Li 0.00000000000000 0.00000000000000 0.83095158299709 6.941 > 25 30 Li 0.50000000000000 0.00000000000000 0.83095158299709 6.941 > 25 31 Li 0.00000000000000 0.50000000000000 0.83095158299709 6.941 > 25 32 Li 0.50000000000000 0.50000000000000 0.83095158299709 6.941 > 25 33 F 0.10919420413578 0.39080579586422 0.25000000000000 18.998 > 33 34 F 0.60919420413578 0.39080579586422 0.25000000000000 18.998 > 33 35 F 0.10919420413578 0.89080579586422 0.25000000000000 18.998 > 33 36 F 0.60919420413578 0.89080579586422 0.25000000000000 18.998 > 33 37 F 0.10919420413578 0.39080579586422 0.75000000000000 18.998 > 33 38 F 0.60919420413578 0.39080579586422 0.75000000000000 18.998 > 33 39 F 0.10919420413578 0.89080579586422 0.75000000000000 18.998 > 33 40 F 0.60919420413578 0.89080579586422 0.75000000000000 18.998 > 33 41 F 0.34531072028375 0.34531072028375 0.32567418354207 18.998 > 41 42 F 0.84531072028375 0.34531072028375 0.32567418354207 18.998 > 41 43 F 0.34531072028375 0.84531072028375 0.32567418354207 18.998 > 41 44 F 0.84531072028375 0.84531072028375 0.32567418354207 18.998 > 41 45 F 0.34531072028375 0.34531072028375 0.82567418354207 18.998 > 41 46 F 0.84531072028375 0.34531072028375 0.82567418354207 18.998 > 41 47 F 0.34531072028375 0.84531072028375 0.82567418354207 18.998 > 41 48 F 0.84531072028375 0.84531072028375 0.82567418354207 18.998 > 41 49 F 0.14080579586422 0.14080579586422 0.00000000000000 18.998 > 49 50 F 0.64080579586422 0.14080579586422 0.00000000000000 18.998 > 49 51 F 0.14080579586422 0.64080579586422 0.00000000000000 18.998 > 49 52 F 0.64080579586422 0.64080579586422 0.00000000000000 18.998 > 49 53 F 0.14080579586422 0.14080579586422 0.50000000000000 18.998 > 49 54 F 0.64080579586422 0.14080579586422 0.50000000000000 18.998 > 49 55 F 0.14080579586422 0.64080579586422 0.50000000000000 18.998 > 49 56 F 0.64080579586422 0.64080579586422 0.50000000000000 18.998 > 49 57 F 0.35919420413578 0.35919420413578 0.00000000000000 18.998 > 57 58 F 0.85919420413578 0.35919420413578 0.00000000000000 18.998 > 57 59 F 0.35919420413578 0.85919420413578 0.00000000000000 18.998 > 57 60 F 0.85919420413578 0.85919420413578 0.00000000000000 18.998 > 57 61 F 0.35919420413578 0.35919420413578 0.50000000000000 18.998 > 57 62 F 0.85919420413578 0.35919420413578 0.50000000000000 18.998 > 57 63 F 0.35919420413578 0.85919420413578 0.50000000000000 18.998 > 57 64 F 0.85919420413578 0.85919420413578 0.50000000000000 18.998 > 57 65 F 0.39080579586422 0.10919420413578 0.25000000000000 18.998 > 65 66 F 0.89080579586422 0.10919420413578 0.25000000000000 18.998 > 65 67 F 0.39080579586422 0.60919420413578 0.25000000000000 18.998 > 65 68 F 0.89080579586422 0.60919420413578 0.25000000000000 18.998 > 65 69 F 0.39080579586422 0.10919420413578 0.75000000000000 18.998 > 65 70 F 0.89080579586422 0.10919420413578 0.75000000000000 18.998 > 65 71 F 0.39080579586422 0.60919420413578 0.75000000000000 18.998 > 65 72 F 0.89080579586422 0.60919420413578 0.75000000000000 18.998 > 65 73 F 0.09531072028375 0.40468927971625 0.42432581645793 18.998 > 73 74 F 0.59531072028375 0.40468927971625 0.42432581645793 18.998 > 73 75 F 0.09531072028375 0.90468927971625 0.42432581645793 18.998 > 73 76 F 0.59531072028375 0.90468927971625 0.42432581645793 18.998 > 73 77 F 0.09531072028375 0.40468927971625 0.92432581645793 18.998 > 73 78 F 0.59531072028375 0.40468927971625 0.92432581645793 18.998 > 73 79 F 0.09531072028375 0.90468927971625 0.92432581645793 18.998 > 73 80 F 0.59531072028375 0.90468927971625 0.92432581645793 18.998 > 73 81 F 0.15468927971625 0.15468927971625 0.17432581645793 18.998 > 81 82 F 0.65468927971625 0.15468927971625 0.17432581645793 18.998 > 81 83 F 0.15468927971625 0.65468927971625 0.17432581645793 18.998 > 81 84 F 0.65468927971625 0.65468927971625 0.17432581645793 18.998 > 81 85 F 0.15468927971625 0.15468927971625 0.67432581645793 18.998 > 81 86 F 0.65468927971625 0.15468927971625 0.67432581645793 18.998 > 81 87 F 0.15468927971625 0.65468927971625 0.67432581645793 18.998 > 81 88 F 0.65468927971625 0.65468927971625 0.67432581645793 18.998 > 81 89 F 0.34531072028375 0.34531072028375 0.17432581645793 18.998 > 89 90 F 0.84531072028375 0.34531072028375 0.17432581645793 18.998 > 89 91 F 0.34531072028375 0.84531072028375 0.17432581645793 18.998 > 89 92 F 0.84531072028375 0.84531072028375 0.17432581645793 18.998 > 89 93 F 0.34531072028375 0.34531072028375 0.67432581645793 18.998 > 89 94 F 0.84531072028375 0.34531072028375 0.67432581645793 18.998 > 89 95 F 0.34531072028375 0.84531072028375 0.67432581645793 18.998 > 89 96 F 0.84531072028375 0.84531072028375 0.67432581645793 18.998 > 89 97 F 0.40468927971625 0.09531072028375 0.42432581645793 18.998 > 97 98 F 0.90468927971625 0.09531072028375 0.42432581645793 18.998 > 97 99 F 0.40468927971625 0.59531072028375 0.42432581645793 18.998 > 97 100 F 0.90468927971625 0.59531072028375 0.42432581645793 18.998 > 97 101 F 0.40468927971625 0.09531072028375 0.92432581645793 18.998 > 97 102 F 0.90468927971625 0.09531072028375 0.92432581645793 18.998 > 97 103 F 0.40468927971625 0.59531072028375 0.92432581645793 18.998 > 97 104 F 0.90468927971625 0.59531072028375 0.92432581645793 18.998 > 97 105 F 0.40468927971625 0.09531072028375 0.07567418354207 18.998 > 105 106 F 0.90468927971625 0.09531072028375 0.07567418354207 18.998 > 105 107 F 0.40468927971625 0.59531072028375 0.07567418354207 18.998 > 105 108 F 0.90468927971625 0.59531072028375 0.07567418354207 18.998 > 105 109 F 0.40468927971625 0.09531072028375 0.57567418354207 18.998 > 105 110 F 0.90468927971625 0.09531072028375 0.57567418354207 18.998 > 105 111 F 0.40468927971625 0.59531072028375 0.57567418354207 18.998 > 105 112 F 0.90468927971625 0.59531072028375 0.57567418354207 18.998 > 105 113 F 0.09531072028375 0.40468927971625 0.07567418354207 18.998 > 113 114 F 0.59531072028375 0.40468927971625 0.07567418354207 18.998 > 113 115 F 0.09531072028375 0.90468927971625 0.07567418354207 18.998 > 113 116 F 0.59531072028375 0.90468927971625 0.07567418354207 18.998 > 113 117 F 0.09531072028375 0.40468927971625 0.57567418354207 18.998 > 113 118 F 0.59531072028375 0.40468927971625 0.57567418354207 18.998 > 113 119 F 0.09531072028375 0.90468927971625 0.57567418354207 18.998 > 113 120 F 0.59531072028375 0.90468927971625 0.57567418354207 18.998 > 113 121 F 0.15468927971625 0.15468927971625 0.32567418354207 18.998 > 121 122 F 0.65468927971625 0.15468927971625 0.32567418354207 18.998 > 121 123 F 0.15468927971625 0.65468927971625 0.32567418354207 18.998 > 121 124 F 0.65468927971625 0.65468927971625 0.32567418354207 18.998 > 121 125 F 0.15468927971625 0.15468927971625 0.82567418354207 18.998 > 121 126 F 0.65468927971625 0.15468927971625 0.82567418354207 18.998 > 121 127 F 0.15468927971625 0.65468927971625 0.82567418354207 18.998 > 121 128 F 0.65468927971625 0.65468927971625 0.82567418354207 18.998 > 121 129 Ge 0.00000000000000 0.00000000000000 0.00000000000000 72.640 > 129 130 Ge 0.50000000000000 0.00000000000000 0.00000000000000 72.640 > 129 131 Ge 0.00000000000000 0.50000000000000 0.00000000000000 72.640 > 129 132 Ge 0.50000000000000 0.50000000000000 0.00000000000000 72.640 > 129 133 Ge 0.00000000000000 0.00000000000000 0.50000000000000 72.640 > 129 134 Ge 0.50000000000000 0.00000000000000 0.50000000000000 72.640 > 129 135 Ge 0.00000000000000 0.50000000000000 0.50000000000000 72.640 > 129 136 Ge 0.50000000000000 0.50000000000000 0.50000000000000 72.640 > 129 137 Ge 0.25000000000000 0.25000000000000 0.25000000000000 72.640 > 137 138 Ge 0.75000000000000 0.25000000000000 0.25000000000000 72.640 > 137 139 Ge 0.25000000000000 0.75000000000000 0.25000000000000 72.640 > 137 140 Ge 0.75000000000000 0.75000000000000 0.25000000000000 72.640 > 137 141 Ge 0.25000000000000 0.25000000000000 0.75000000000000 72.640 > 137 142 Ge 0.75000000000000 0.25000000000000 0.75000000000000 72.640 > 137 143 Ge 0.25000000000000 0.75000000000000 0.75000000000000 72.640 > 137 144 Ge 0.75000000000000 0.75000000000000 0.75000000000000 72.640 > 137 ---------------------------------------------------------------------------- NAC parameters were read from "phono3py.yaml". --------------------------- Dielectric constant ---------------------------- 2.1311249 0.0000000 0.0000000 0.0000000 2.1311249 0.0000000 0.0000000 0.0000000 2.1728325 -------------------------- Born effective charges -------------------------- 1 Li 1.1171789 0.0480876 0.0000000 0.0480876 1.1171789 0.0000000 0.0000000 -0.0000000 1.1655656 2 Li 1.1171789 -0.0480876 0.0000000 -0.0480876 1.1171789 0.0000000 0.0000000 -0.0000000 1.1655656 3 Li 1.1171789 -0.0480876 0.0000000 -0.0480876 1.1171789 0.0000000 0.0000000 -0.0000000 1.1655656 4 Li 1.1171789 0.0480876 0.0000000 0.0480876 1.1171789 0.0000000 0.0000000 -0.0000000 1.1655656 5 F -1.0774943 0.3877300 0.0000000 0.3877300 -1.0774943 0.0000000 0.0000000 -0.0000000 -0.7684127 6 F -0.8920264 -0.2164982 -0.1835504 -0.2164982 -0.8920264 -0.1835504 -0.1643316 -0.1643316 -1.0762287 7 F -1.0774943 -0.3877300 0.0000000 -0.3877300 -1.0774943 0.0000000 0.0000000 -0.0000000 -0.7684127 8 F -1.0774943 -0.3877300 0.0000000 -0.3877300 -1.0774943 0.0000000 0.0000000 -0.0000000 -0.7684127 9 F -1.0774943 0.3877300 0.0000000 0.3877300 -1.0774943 0.0000000 0.0000000 -0.0000000 -0.7684127 10 F -0.8920264 0.2164982 0.1835504 0.2164982 -0.8920264 -0.1835504 0.1643316 -0.1643316 -1.0762287 11 F -0.8920264 -0.2164982 -0.1835504 -0.2164982 -0.8920264 -0.1835504 -0.1643316 -0.1643316 -1.0762287 12 F -0.8920264 -0.2164982 0.1835504 -0.2164982 -0.8920264 0.1835504 0.1643316 0.1643316 -1.0762287 13 F -0.8920264 0.2164982 -0.1835504 0.2164982 -0.8920264 0.1835504 -0.1643316 0.1643316 -1.0762287 14 F -0.8920264 0.2164982 0.1835504 0.2164982 -0.8920264 -0.1835504 0.1643316 -0.1643316 -1.0762287 15 F -0.8920264 0.2164982 -0.1835504 0.2164982 -0.8920264 0.1835504 -0.1643316 0.1643316 -1.0762287 16 F -0.8920264 -0.2164982 0.1835504 -0.2164982 -0.8920264 0.1835504 0.1643316 0.1643316 -1.0762287 17 Ge 3.4887363 0.1012426 0.0000000 0.1012426 3.4887363 0.0000000 0.0000000 -0.0000000 3.5106091 18 Ge 3.4887363 -0.1012426 0.0000000 -0.1012426 3.4887363 0.0000000 0.0000000 -0.0000000 3.5106091 ---------------------------------------------------------------------------- fc3 was read from "fc3.hdf5". fc2 was read from "fc2.hdf5". ----------------------------- Force constants ------------------------------ Max drift of fc3: -0.00000006 (zyy) -0.00000006 (zyy) -0.00000006 (zyy) Max drift of fc2: -0.00000000 (zz) -0.00000000 (zz) --------------------------- Calculation settings --------------------------- Non-analytical term correction (NAC): True NAC unit conversion factor: 14.39965 BZ integration: Tetrahedron-method Temperature: 0.0 10.0 20.0 30.0 40.0 ... 1000.0 Cutoff frequency: 0.01 Frequency conversion factor to THz: 15.63330 Length for sampling mesh generation: 50.00 Generating grid system ... [ 11 11 6 ] 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: 0.73, Number of G-points: 313, Lambda: 0.11 Running harmonic phonon calculations... -------------------- Lattice thermal conductivity (RTA) -------------------- ======================= Grid point 0 (1/84) ======================= q-point: ( 0.00 0.00 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.46e-03 1.46e-03 1.46e-03 1.46e-03 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 5.87e-04 5.87e-04 Number of triplets: 84 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 2.021 ( 0.000 0.000 0.000) 0.000 2.492 ( 0.000 0.000 0.000) 0.000 2.492 ( 0.000 0.000 0.000) 0.000 3.064 ( 0.000 0.000 0.000) 0.000 4.048 ( 0.000 0.000 0.000) 0.000 4.502 ( 0.000 0.000 0.000) 0.000 4.502 ( 0.000 0.000 0.000) 0.000 5.127 ( 0.000 0.000 0.000) 0.000 5.127 ( 0.000 0.000 0.000) 0.000 6.102 ( 0.000 0.000 0.000) 0.000 6.933 ( 0.000 0.000 0.000) 0.000 7.141 ( 0.000 0.000 0.000) 0.000 7.141 ( 0.000 0.000 0.000) 0.000 7.325 ( 0.000 0.000 0.000) 0.000 7.325 ( 0.000 0.000 0.000) 0.000 7.346 ( 0.000 0.000 0.000) 0.000 7.495 ( 0.000 0.000 0.000) 0.000 7.495 ( 0.000 0.000 0.000) 0.000 8.725 ( 0.000 0.000 0.000) 0.000 8.725 ( 0.000 0.000 0.000) 0.000 8.878 ( 0.000 0.000 0.000) 0.000 9.194 ( 0.000 0.000 0.000) 0.000 9.194 ( 0.000 0.000 0.000) 0.000 9.399 ( 0.000 0.000 0.000) 0.000 9.545 ( 0.000 0.000 0.000) 0.000 9.545 ( 0.000 0.000 0.000) 0.000 9.566 ( 0.000 0.000 0.000) 0.000 9.596 ( 0.000 0.000 0.000) 0.000 9.596 ( 0.000 0.000 0.000) 0.000 9.668 ( 0.000 0.000 0.000) 0.000 9.888 ( 0.000 0.000 0.000) 0.000 10.102 ( 0.000 0.000 0.000) 0.000 10.371 ( 0.000 0.000 0.000) 0.000 11.236 ( 0.000 0.000 0.000) 0.000 11.236 ( 0.000 0.000 0.000) 0.000 11.271 ( 0.000 0.000 0.000) 0.000 11.812 ( 0.000 0.000 0.000) 0.000 12.964 ( 0.000 0.000 0.000) 0.000 13.239 ( 0.000 0.000 0.000) 0.000 14.111 ( 0.000 0.000 0.000) 0.000 14.111 ( 0.000 0.000 0.000) 0.000 14.349 ( 0.000 0.000 0.000) 0.000 15.763 ( 0.000 0.000 0.000) 0.000 16.423 ( 0.000 0.000 0.000) 0.000 16.423 ( 0.000 0.000 0.000) 0.000 16.946 ( 0.000 0.000 0.000) 0.000 16.946 ( 0.000 0.000 0.000) 0.000 17.422 ( 0.000 0.000 0.000) 0.000 17.957 ( 0.000 0.000 0.000) 0.000 18.302 ( 0.000 0.000 0.000) 0.000 19.480 ( 0.000 0.000 0.000) 0.000 ======================= Grid point 1 (2/84) ======================= q-point: ( 0.09 0.00 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.46e-03 1.46e-03 1.46e-03 1.46e-03 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 5.87e-04 5.87e-04 Number of triplets: 144 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.593 ( 29.663 0.000 0.000) 29.663 0.668 ( 33.001 0.000 0.000) 33.001 1.013 ( 49.745 0.000 0.000) 49.745 2.173 ( 14.584 0.000 0.000) 14.584 2.539 ( 4.645 0.000 0.000) 4.645 2.618 ( 12.185 0.000 0.000) 12.185 3.112 ( 4.775 0.000 0.000) 4.775 3.951 ( -8.427 0.000 0.000) 8.427 4.502 ( -1.669 0.000 0.000) 1.669 4.553 ( 4.989 0.000 0.000) 4.989 5.072 ( -5.499 0.000 0.000) 5.499 5.121 ( 0.222 0.000 0.000) 0.222 6.120 ( 1.662 0.000 0.000) 1.662 6.885 ( -4.676 0.000 0.000) 4.676 7.214 ( -0.130 0.000 0.000) 0.130 7.228 ( 7.504 0.000 0.000) 7.504 7.307 ( -0.990 0.000 0.000) 0.990 7.322 ( -1.339 0.000 0.000) 1.339 7.489 ( -0.537 0.000 0.000) 0.537 7.577 ( 7.058 0.000 0.000) 7.058 7.710 ( -5.471 0.000 0.000) 5.471 8.735 ( 1.333 0.000 0.000) 1.333 8.850 ( -2.863 0.000 0.000) 2.863 9.009 ( -14.884 0.000 0.000) 14.884 9.098 ( -10.021 0.000 0.000) 10.021 9.119 ( -15.450 0.000 0.000) 15.450 9.448 ( -6.314 0.000 0.000) 6.314 9.485 ( -3.817 0.000 0.000) 3.817 9.487 ( -9.638 0.000 0.000) 9.638 9.593 ( -7.407 0.000 0.000) 7.407 9.613 ( 7.681 0.000 0.000) 7.681 9.725 ( 10.454 0.000 0.000) 10.454 9.961 ( 5.562 0.000 0.000) 5.562 10.182 ( 6.822 0.000 0.000) 6.822 10.364 ( -0.858 0.000 0.000) 0.858 11.087 ( -5.699 0.000 0.000) 5.699 11.290 ( 5.055 0.000 0.000) 5.055 11.404 ( 12.333 0.000 0.000) 12.333 11.874 ( 5.487 0.000 0.000) 5.487 12.427 ( -1.342 0.000 0.000) 1.342 12.960 ( -0.521 0.000 0.000) 0.521 13.272 ( 3.327 0.000 0.000) 3.327 14.146 ( 3.447 0.000 0.000) 3.447 14.179 ( 6.563 0.000 0.000) 6.563 14.348 ( -0.152 0.000 0.000) 0.152 15.388 ( -28.643 0.000 0.000) 28.643 16.598 ( 8.163 0.000 0.000) 8.163 16.815 ( -1.202 0.000 0.000) 1.202 17.098 ( 15.810 0.000 0.000) 15.810 17.436 ( 1.361 0.000 0.000) 1.361 17.961 ( 0.407 0.000 0.000) 0.407 18.296 ( -0.628 0.000 0.000) 0.628 19.399 ( -7.988 0.000 0.000) 7.988 19.583 ( -2.867 0.000 0.000) 2.867 ======================= Grid point 2 (3/84) ======================= q-point: ( 0.18 0.00 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.46e-03 1.46e-03 1.46e-03 1.46e-03 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 5.87e-04 5.87e-04 Number of triplets: 144 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.176 ( 28.848 0.000 0.000) 28.848 1.301 ( 30.280 0.000 0.000) 30.280 1.946 ( 42.904 0.000 0.000) 42.904 2.545 ( 19.963 0.000 0.000) 19.963 2.686 ( 11.958 0.000 0.000) 11.958 2.943 ( 19.418 0.000 0.000) 19.418 3.247 ( 8.540 0.000 0.000) 8.540 3.764 ( -9.425 0.000 0.000) 9.425 4.384 ( -10.339 0.000 0.000) 10.339 4.684 ( 6.825 0.000 0.000) 6.825 4.921 ( -8.434 0.000 0.000) 8.434 5.164 ( 4.079 0.000 0.000) 4.079 6.158 ( 1.929 0.000 0.000) 1.929 6.753 ( -8.423 0.000 0.000) 8.423 7.173 ( -5.305 0.000 0.000) 5.305 7.204 ( -6.339 0.000 0.000) 6.339 7.311 ( 0.374 0.000 0.000) 0.374 7.479 ( -0.325 0.000 0.000) 0.325 7.493 ( 15.266 0.000 0.000) 15.266 7.605 ( -3.071 0.000 0.000) 3.071 7.745 ( 9.325 0.000 0.000) 9.325 8.678 ( -17.540 0.000 0.000) 17.540 8.736 ( -11.537 0.000 0.000) 11.537 8.793 ( 4.690 0.000 0.000) 4.690 8.807 ( -15.540 0.000 0.000) 15.540 8.849 ( -10.542 0.000 0.000) 10.542 9.250 ( -13.647 0.000 0.000) 13.647 9.358 ( -2.992 0.000 0.000) 2.992 9.394 ( -12.001 0.000 0.000) 12.001 9.398 ( -4.568 0.000 0.000) 4.568 9.696 ( 0.411 0.000 0.000) 0.411 9.927 ( 9.392 0.000 0.000) 9.392 10.073 ( 5.357 0.000 0.000) 5.357 10.329 ( -2.877 0.000 0.000) 2.877 10.332 ( 7.612 0.000 0.000) 7.612 10.950 ( -7.495 0.000 0.000) 7.495 11.419 ( 7.453 0.000 0.000) 7.453 11.706 ( 16.694 0.000 0.000) 16.694 11.989 ( 4.977 0.000 0.000) 4.977 12.416 ( 1.209 0.000 0.000) 1.209 12.939 ( -1.760 0.000 0.000) 1.760 13.368 ( 6.130 0.000 0.000) 6.130 14.245 ( 6.488 0.000 0.000) 6.488 14.335 ( -1.442 0.000 0.000) 1.442 14.351 ( 10.043 0.000 0.000) 10.043 14.783 ( -30.826 0.000 0.000) 30.826 16.679 ( 1.496 0.000 0.000) 1.496 16.784 ( -1.825 0.000 0.000) 1.825 17.478 ( 2.948 0.000 0.000) 2.948 17.495 ( 21.506 0.000 0.000) 21.506 17.974 ( 0.942 0.000 0.000) 0.942 18.280 ( -0.846 0.000 0.000) 0.846 19.174 ( -14.228 0.000 0.000) 14.228 19.499 ( -5.627 0.000 0.000) 5.627 ======================= Grid point 3 (4/84) ======================= q-point: ( 0.27 0.00 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.46e-03 1.46e-03 1.46e-03 1.46e-03 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 5.87e-04 5.87e-04 Number of triplets: 144 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.738 ( 27.560 0.000 0.000) 27.560 1.861 ( 25.747 0.000 0.000) 25.747 2.608 ( 18.590 0.000 0.000) 18.590 2.874 ( 20.465 0.000 0.000) 20.465 3.129 ( 28.075 0.000 0.000) 28.075 3.338 ( 18.129 0.000 0.000) 18.129 3.449 ( 12.569 0.000 0.000) 12.569 3.603 ( -6.409 0.000 0.000) 6.409 4.116 ( -15.699 0.000 0.000) 15.699 4.606 ( -13.605 0.000 0.000) 13.605 4.952 ( 10.405 0.000 0.000) 10.405 5.265 ( 5.501 0.000 0.000) 5.501 6.190 ( 1.031 0.000 0.000) 1.031 6.564 ( -10.211 0.000 0.000) 10.211 6.988 ( -12.070 0.000 0.000) 12.070 7.037 ( -10.073 0.000 0.000) 10.073 7.336 ( 2.119 0.000 0.000) 2.119 7.481 ( 0.689 0.000 0.000) 0.689 7.633 ( 5.507 0.000 0.000) 5.507 7.832 ( 18.208 0.000 0.000) 18.208 7.931 ( 8.865 0.000 0.000) 8.865 8.339 ( -15.739 0.000 0.000) 15.739 8.411 ( -17.775 0.000 0.000) 17.775 8.518 ( -13.107 0.000 0.000) 13.107 8.712 ( -5.741 0.000 0.000) 5.741 8.861 ( -6.180 0.000 0.000) 6.180 9.027 ( -0.127 0.000 0.000) 0.127 9.133 ( -13.824 0.000 0.000) 13.824 9.314 ( -1.678 0.000 0.000) 1.678 9.317 ( -3.333 0.000 0.000) 3.333 9.626 ( -7.431 0.000 0.000) 7.431 10.091 ( 7.015 0.000 0.000) 7.015 10.169 ( 4.283 0.000 0.000) 4.283 10.238 ( -6.596 0.000 0.000) 6.596 10.469 ( 5.909 0.000 0.000) 5.909 10.809 ( -6.244 0.000 0.000) 6.244 11.572 ( 7.745 0.000 0.000) 7.745 12.033 ( 15.634 0.000 0.000) 15.634 12.039 ( 0.018 0.000 0.000) 0.018 12.504 ( 7.605 0.000 0.000) 7.605 12.888 ( -3.299 0.000 0.000) 3.299 13.510 ( 8.026 0.000 0.000) 8.026 14.195 ( -27.861 0.000 0.000) 27.861 14.284 ( -3.764 0.000 0.000) 3.764 14.396 ( 8.407 0.000 0.000) 8.407 14.550 ( 9.350 0.000 0.000) 9.350 16.691 ( 0.116 0.000 0.000) 0.116 16.747 ( -1.746 0.000 0.000) 1.746 17.557 ( 5.068 0.000 0.000) 5.068 17.896 ( 17.735 0.000 0.000) 17.735 17.999 ( 1.572 0.000 0.000) 1.572 18.273 ( 0.835 0.000 0.000) 0.835 18.852 ( -17.635 0.000 0.000) 17.635 19.361 ( -8.194 0.000 0.000) 8.194 ======================= Grid point 4 (5/84) ======================= q-point: ( 0.36 0.00 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.46e-03 1.46e-03 1.46e-03 1.46e-03 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 5.87e-04 5.87e-04 Number of triplets: 144 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.270 ( 25.894 0.000 0.000) 25.894 2.312 ( 19.372 0.000 0.000) 19.372 2.782 ( 3.273 0.000 0.000) 3.273 3.313 ( 19.520 0.000 0.000) 19.520 3.492 ( -7.181 0.000 0.000) 7.181 3.582 ( 8.194 0.000 0.000) 8.194 3.664 ( 23.281 0.000 0.000) 23.281 3.769 ( 16.201 0.000 0.000) 16.201 3.816 ( -11.534 0.000 0.000) 11.534 4.299 ( -16.189 0.000 0.000) 16.189 5.178 ( 11.229 0.000 0.000) 11.229 5.367 ( 4.470 0.000 0.000) 4.470 6.194 ( -0.571 0.000 0.000) 0.571 6.365 ( -9.201 0.000 0.000) 9.201 6.753 ( -10.352 0.000 0.000) 10.352 6.825 ( -10.492 0.000 0.000) 10.492 7.398 ( 4.203 0.000 0.000) 4.203 7.508 ( 2.016 0.000 0.000) 2.016 7.799 ( 10.733 0.000 0.000) 10.733 7.980 ( -8.511 0.000 0.000) 8.511 8.077 ( -15.279 0.000 0.000) 15.279 8.180 ( 4.672 0.000 0.000) 4.672 8.187 ( 16.121 0.000 0.000) 16.121 8.307 ( -7.493 0.000 0.000) 7.493 8.589 ( -15.220 0.000 0.000) 15.220 8.595 ( -6.115 0.000 0.000) 6.115 8.859 ( -12.023 0.000 0.000) 12.023 9.220 ( 13.418 0.000 0.000) 13.418 9.269 ( -1.475 0.000 0.000) 1.475 9.286 ( -1.214 0.000 0.000) 1.214 9.413 ( -13.498 0.000 0.000) 13.498 10.060 ( -11.187 0.000 0.000) 11.187 10.204 ( 4.340 0.000 0.000) 4.340 10.239 ( 2.691 0.000 0.000) 2.691 10.563 ( 3.570 0.000 0.000) 3.570 10.711 ( -3.707 0.000 0.000) 3.707 11.720 ( 6.969 0.000 0.000) 6.969 12.009 ( -2.615 0.000 0.000) 2.615 12.314 ( 12.548 0.000 0.000) 12.548 12.698 ( 11.459 0.000 0.000) 11.459 12.807 ( -4.911 0.000 0.000) 4.911 13.650 ( -7.155 0.000 0.000) 7.155 13.719 ( -6.838 0.000 0.000) 6.838 14.184 ( -6.225 0.000 0.000) 6.225 14.565 ( 8.169 0.000 0.000) 8.169 14.701 ( 5.436 0.000 0.000) 5.436 16.690 ( -0.095 0.000 0.000) 0.095 16.717 ( -1.251 0.000 0.000) 1.251 17.685 ( 8.042 0.000 0.000) 8.042 18.036 ( 2.063 0.000 0.000) 2.063 18.115 ( 3.136 0.000 0.000) 3.136 18.393 ( 12.470 0.000 0.000) 12.470 18.494 ( -17.943 0.000 0.000) 17.943 19.174 ( -10.525 0.000 0.000) 10.525 ======================= Grid point 5 (6/84) ======================= q-point: ( 0.45 0.00 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.46e-03 1.46e-03 1.46e-03 1.46e-03 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 5.87e-04 5.87e-04 Number of triplets: 144 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.622 ( 11.690 0.000 0.000) 11.690 2.765 ( 23.817 0.000 0.000) 23.817 2.776 ( -3.878 0.000 0.000) 3.878 3.207 ( -20.025 0.000 0.000) 20.025 3.603 ( 9.310 0.000 0.000) 9.310 3.681 ( 1.132 0.000 0.000) 1.132 3.780 ( 6.460 0.000 0.000) 6.460 3.990 ( 8.694 0.000 0.000) 8.694 3.993 ( -13.862 0.000 0.000) 13.862 4.006 ( 6.504 0.000 0.000) 6.504 5.364 ( 6.653 0.000 0.000) 6.653 5.423 ( 0.518 0.000 0.000) 0.518 6.179 ( -0.188 0.000 0.000) 0.188 6.221 ( -4.817 0.000 0.000) 4.817 6.617 ( -2.678 0.000 0.000) 2.678 6.653 ( -5.955 0.000 0.000) 5.955 7.500 ( 5.518 0.000 0.000) 5.518 7.550 ( 1.284 0.000 0.000) 1.284 7.809 ( -5.879 0.000 0.000) 5.879 7.828 ( -8.466 0.000 0.000) 8.466 8.044 ( 13.349 0.000 0.000) 13.349 8.242 ( 1.332 0.000 0.000) 1.332 8.302 ( -11.413 0.000 0.000) 11.413 8.323 ( 7.617 0.000 0.000) 7.617 8.337 ( -5.685 0.000 0.000) 5.685 8.467 ( -6.815 0.000 0.000) 6.815 8.808 ( 10.314 0.000 0.000) 10.314 9.109 ( -16.521 0.000 0.000) 16.521 9.256 ( 0.009 0.000 0.000) 0.009 9.265 ( -0.826 0.000 0.000) 0.826 9.509 ( 15.077 0.000 0.000) 15.077 9.804 ( -14.245 0.000 0.000) 14.245 10.264 ( 1.711 0.000 0.000) 1.711 10.273 ( 0.669 0.000 0.000) 0.669 10.616 ( 2.058 0.000 0.000) 2.058 10.655 ( -2.112 0.000 0.000) 2.112 11.846 ( 5.615 0.000 0.000) 5.615 11.942 ( -4.090 0.000 0.000) 4.090 12.531 ( 9.365 0.000 0.000) 9.365 12.691 ( -6.827 0.000 0.000) 6.827 12.953 ( 14.302 0.000 0.000) 14.302 13.273 ( -18.063 0.000 0.000) 18.063 13.869 ( 8.996 0.000 0.000) 8.996 14.041 ( -8.085 0.000 0.000) 8.085 14.702 ( 5.154 0.000 0.000) 5.154 14.756 ( -0.035 0.000 0.000) 0.035 16.691 ( 0.155 0.000 0.000) 0.155 16.698 ( -0.656 0.000 0.000) 0.656 17.882 ( 11.841 0.000 0.000) 11.841 18.078 ( 2.136 0.000 0.000) 2.136 18.116 ( -1.467 0.000 0.000) 1.467 18.156 ( -15.621 0.000 0.000) 15.621 18.675 ( 14.328 0.000 0.000) 14.328 18.944 ( -12.621 0.000 0.000) 12.621 ======================= Grid point 12 (7/84) ======================= q-point: ( 0.09 0.09 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.46e-03 1.46e-03 1.46e-03 1.46e-03 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 5.87e-04 5.87e-04 Number of triplets: 144 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.702 ( 18.163 18.163 0.000) 25.687 0.836 ( 20.693 20.693 0.000) 29.264 1.549 ( 36.752 36.752 0.000) 51.975 2.309 ( 13.099 13.099 0.000) 18.525 2.589 ( 4.747 4.747 0.000) 6.713 2.727 ( 10.709 10.709 0.000) 15.145 3.159 ( 4.635 4.635 0.000) 6.555 3.889 ( -5.922 -5.922 0.000) 8.375 4.511 ( 0.333 0.333 0.000) 0.471 4.554 ( -0.013 -0.013 0.000) 0.018 4.970 ( -7.209 -7.209 0.000) 10.195 5.173 ( 2.785 2.785 0.000) 3.938 6.134 ( 1.236 1.236 0.000) 1.749 6.846 ( -3.980 -3.980 0.000) 5.629 7.162 ( 0.933 0.933 0.000) 1.319 7.266 ( -3.159 -3.159 0.000) 4.468 7.301 ( -1.218 -1.218 0.000) 1.723 7.305 ( 0.077 0.077 0.000) 0.108 7.529 ( 1.474 1.474 0.000) 2.084 7.597 ( 3.833 3.833 0.000) 5.421 7.717 ( 1.858 1.858 0.000) 2.628 8.582 ( -6.234 -6.234 0.000) 8.816 8.709 ( -18.703 -18.703 0.000) 26.450 8.811 ( -3.927 -3.927 0.000) 5.554 9.128 ( -12.829 -12.829 0.000) 18.143 9.240 ( 2.203 2.203 0.000) 3.116 9.303 ( -2.664 -2.664 0.000) 3.768 9.307 ( -6.266 -6.266 0.000) 8.861 9.547 ( -4.757 -4.757 0.000) 6.727 9.614 ( 3.283 3.283 0.000) 4.643 9.706 ( 2.348 2.348 0.000) 3.321 9.841 ( 8.539 8.539 0.000) 12.076 10.031 ( 5.459 5.459 0.000) 7.720 10.156 ( 1.642 1.642 0.000) 2.323 10.347 ( -1.871 -1.871 0.000) 2.646 10.968 ( -7.332 -7.332 0.000) 10.369 11.395 ( 7.189 7.189 0.000) 10.167 11.468 ( 6.541 6.541 0.000) 9.251 11.914 ( 3.798 3.798 0.000) 5.371 12.393 ( -1.910 -1.910 0.000) 2.701 12.976 ( 1.179 1.179 0.000) 1.667 13.324 ( 4.022 4.022 0.000) 5.688 14.137 ( 1.279 1.279 0.000) 1.808 14.270 ( 6.863 6.863 0.000) 9.705 14.340 ( -0.978 -0.978 0.000) 1.384 15.319 ( -15.697 -15.697 0.000) 22.198 16.428 ( 0.284 0.284 0.000) 0.402 16.988 ( 2.052 2.052 0.000) 2.901 17.173 ( 11.411 11.411 0.000) 16.138 17.449 ( 1.316 1.316 0.000) 1.861 17.962 ( 0.149 0.149 0.000) 0.211 18.281 ( -1.000 -1.000 0.000) 1.415 19.322 ( -7.617 -7.617 0.000) 10.772 19.540 ( -3.701 -3.701 0.000) 5.234 ======================= Grid point 13 (8/84) ======================= q-point: ( 0.18 0.09 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.46e-03 1.46e-03 1.46e-03 1.46e-03 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 5.87e-04 5.87e-04 Number of triplets: 244 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.240 ( 30.858 0.477 0.000) 30.862 1.308 ( 25.426 12.467 0.000) 28.318 2.278 ( 34.447 26.604 0.000) 43.524 2.649 ( 17.748 9.823 0.000) 20.285 2.734 ( 12.480 5.003 0.000) 13.445 3.018 ( 17.608 7.277 0.000) 19.053 3.290 ( 8.293 4.274 0.000) 9.329 3.743 ( -7.931 -2.252 0.000) 8.244 4.400 ( -10.636 1.732 0.000) 10.776 4.627 ( 4.871 -5.856 0.000) 7.617 4.817 ( -6.957 -8.010 0.000) 10.609 5.232 ( 3.255 4.577 0.000) 5.616 6.163 ( 1.509 0.428 0.000) 1.569 6.729 ( -7.607 -2.462 0.000) 7.996 7.137 ( -7.957 -3.487 0.000) 8.687 7.167 ( -6.936 -3.700 0.000) 7.861 7.293 ( 0.528 -1.295 0.000) 1.398 7.305 ( 4.148 -10.793 0.000) 11.563 7.525 ( -0.797 3.951 0.000) 4.031 7.732 ( 8.334 -0.925 0.000) 8.385 7.828 ( 9.149 14.708 0.000) 17.321 8.335 ( -18.203 -19.538 0.000) 26.704 8.511 ( -2.167 -12.541 0.000) 12.727 8.697 ( -7.328 -5.878 0.000) 9.395 8.840 ( -12.678 -11.998 0.000) 17.455 9.124 ( -10.075 14.151 0.000) 17.371 9.204 ( -7.701 -2.958 0.000) 8.250 9.251 ( -1.860 -1.978 0.000) 2.715 9.380 ( -11.621 3.492 0.000) 12.134 9.596 ( -2.568 11.043 0.000) 11.338 9.845 ( 8.503 -5.819 0.000) 10.304 9.918 ( 0.149 15.018 0.000) 15.018 10.140 ( 5.092 4.638 0.000) 6.887 10.232 ( -0.344 -8.398 0.000) 8.405 10.307 ( 1.740 -3.294 0.000) 3.726 10.847 ( -4.614 -6.610 0.000) 8.061 11.543 ( 7.467 9.591 0.000) 12.155 11.663 ( 12.667 -3.099 0.000) 13.041 12.005 ( 4.599 1.498 0.000) 4.837 12.379 ( 1.145 -2.665 0.000) 2.901 12.985 ( -0.717 3.779 0.000) 3.847 13.423 ( 5.967 4.680 0.000) 7.583 14.208 ( 5.685 -1.832 0.000) 5.973 14.296 ( -4.082 -3.691 0.000) 5.503 14.428 ( 8.645 5.865 0.000) 10.447 14.862 ( -25.472 4.513 0.000) 25.869 16.513 ( 4.730 -7.635 0.000) 8.981 16.960 ( -2.877 9.682 0.000) 10.101 17.483 ( 17.713 -0.717 0.000) 17.728 17.490 ( 2.843 1.168 0.000) 3.074 17.969 ( 0.639 -0.495 0.000) 0.808 18.262 ( -0.961 -1.594 0.000) 1.861 19.107 ( -13.580 -6.601 0.000) 15.100 19.442 ( -6.215 -5.266 0.000) 8.146 ======================= Grid point 14 (9/84) ======================= q-point: ( 0.27 0.09 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.46e-03 1.46e-03 1.46e-03 1.46e-03 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 5.87e-04 5.87e-04 Number of triplets: 244 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.819 ( 25.697 7.966 0.000) 26.904 1.838 ( 28.272 -0.647 0.000) 28.279 2.766 ( 10.778 12.847 0.000) 16.769 2.965 ( 21.868 9.422 0.000) 23.811 3.189 ( 26.993 6.322 0.000) 27.724 3.383 ( 17.555 4.229 0.000) 18.057 3.481 ( 11.170 3.321 0.000) 11.653 3.601 ( -5.948 -0.357 0.000) 5.959 4.129 ( -15.688 1.251 0.000) 15.738 4.534 ( -12.237 -6.856 0.000) 14.027 4.868 ( 9.715 -6.993 0.000) 11.970 5.300 ( 3.354 2.013 0.000) 3.911 6.187 ( 0.711 -0.242 0.000) 0.751 6.554 ( -9.600 -1.037 0.000) 9.656 6.907 ( -13.197 -8.323 0.000) 15.602 6.986 ( -11.049 -5.013 0.000) 12.134 7.323 ( 2.444 -1.114 0.000) 2.686 7.443 ( 8.769 -11.291 0.000) 14.296 7.516 ( 0.143 3.268 0.000) 3.272 7.894 ( 5.506 -3.832 0.000) 6.708 8.020 ( -10.889 -15.450 0.000) 18.902 8.031 ( 9.031 11.002 0.000) 14.234 8.456 ( -2.128 -2.046 0.000) 2.952 8.527 ( -9.783 -4.184 0.000) 10.640 8.682 ( -4.469 -16.785 0.000) 17.370 8.888 ( -12.711 18.019 0.000) 22.051 9.012 ( -12.360 -6.290 0.000) 13.868 9.154 ( -7.558 9.390 0.000) 12.054 9.235 ( 0.379 -0.119 0.000) 0.397 9.532 ( -3.675 12.772 0.000) 13.290 9.840 ( -8.237 14.090 0.000) 16.321 10.007 ( 7.506 -6.008 0.000) 9.614 10.112 ( -8.536 -10.818 0.000) 13.780 10.226 ( 3.394 3.245 0.000) 4.696 10.413 ( 5.845 -4.680 0.000) 7.488 10.783 ( -2.135 -1.646 0.000) 2.696 11.688 ( 7.083 9.808 0.000) 12.098 11.944 ( 14.842 -7.733 0.000) 16.736 12.064 ( 0.955 2.193 0.000) 2.392 12.465 ( 7.662 -3.359 0.000) 8.366 12.940 ( -3.800 4.152 0.000) 5.628 13.557 ( 7.250 3.934 0.000) 8.248 14.113 ( -16.244 -5.233 0.000) 17.066 14.352 ( 8.385 -3.370 0.000) 9.037 14.444 ( -13.771 12.367 0.000) 18.509 14.595 ( 7.612 3.436 0.000) 8.352 16.587 ( 2.909 -5.346 0.000) 6.086 16.893 ( -3.670 9.412 0.000) 10.102 17.565 ( 4.864 0.866 0.000) 4.941 17.828 ( 15.673 -6.022 0.000) 16.790 17.994 ( 2.306 -0.993 0.000) 2.511 18.248 ( 0.039 -2.278 0.000) 2.279 18.800 ( -16.836 -5.161 0.000) 17.610 19.293 ( -8.710 -6.512 0.000) 10.876 ======================= Grid point 15 (10/84) ======================= q-point: ( 0.36 0.09 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.46e-03 1.46e-03 1.46e-03 1.46e-03 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 5.87e-04 5.87e-04 Number of triplets: 244 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.321 ( 24.616 5.054 0.000) 25.129 2.338 ( 21.649 2.585 0.000) 21.802 2.881 ( 2.406 9.151 0.000) 9.462 3.381 ( 18.091 6.608 0.000) 19.260 3.492 ( -7.113 -0.004 0.000) 7.113 3.631 ( 8.295 4.837 0.000) 9.602 3.682 ( 20.663 1.950 0.000) 20.755 3.761 ( 14.479 -0.709 0.000) 14.496 3.831 ( -11.532 1.419 0.000) 11.619 4.257 ( -14.770 -4.114 0.000) 15.332 5.080 ( 10.713 -8.364 0.000) 13.592 5.356 ( 1.984 -2.279 0.000) 3.022 6.187 ( -0.632 -0.596 0.000) 0.869 6.365 ( -8.868 -0.093 0.000) 8.869 6.662 ( -10.514 -9.444 0.000) 14.133 6.752 ( -11.632 -6.708 0.000) 13.428 7.382 ( 3.166 -1.656 0.000) 3.573 7.533 ( 0.994 1.289 0.000) 1.627 7.646 ( 11.734 -11.838 0.000) 16.668 7.778 ( -6.071 -8.834 0.000) 10.719 8.080 ( 5.532 -3.570 0.000) 6.584 8.105 ( -0.386 -5.533 0.000) 5.546 8.318 ( -9.810 3.460 0.000) 10.402 8.505 ( 0.510 10.569 0.000) 10.581 8.550 ( -8.303 -7.088 0.000) 10.917 8.652 ( -10.657 10.607 0.000) 15.036 8.759 ( -6.242 -0.056 0.000) 6.243 9.170 ( 7.788 -2.349 0.000) 8.134 9.261 ( 2.103 3.265 0.000) 3.884 9.456 ( -3.817 11.765 0.000) 12.369 9.608 ( -14.371 10.425 0.000) 17.754 9.915 ( -11.289 -9.005 0.000) 14.440 10.138 ( 5.601 -4.700 0.000) 7.312 10.272 ( 1.228 1.364 0.000) 1.835 10.521 ( 5.024 -3.356 0.000) 6.042 10.745 ( -2.128 1.408 0.000) 2.551 11.820 ( 6.130 8.984 0.000) 10.876 12.054 ( -1.582 4.178 0.000) 4.467 12.231 ( 13.729 -7.452 0.000) 15.621 12.667 ( 12.186 -3.012 0.000) 12.552 12.837 ( -6.504 2.175 0.000) 6.858 13.623 ( -10.704 -3.055 0.000) 11.131 13.805 ( -1.976 7.645 0.000) 7.896 14.258 ( -7.639 8.187 0.000) 11.197 14.524 ( 8.480 -3.624 0.000) 9.221 14.713 ( 3.932 0.732 0.000) 4.000 16.638 ( 2.467 -2.296 0.000) 3.370 16.819 ( -3.698 7.046 0.000) 7.957 17.688 ( 7.676 0.310 0.000) 7.682 17.998 ( 3.000 -3.647 0.000) 4.722 18.092 ( 3.518 -2.550 0.000) 4.345 18.327 ( 10.232 -6.139 0.000) 11.932 18.458 ( -17.107 -3.534 0.000) 17.469 19.098 ( -10.945 -7.516 0.000) 13.277 ======================= Grid point 16 (11/84) ======================= q-point: ( 0.45 0.09 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.46e-03 1.46e-03 1.46e-03 1.46e-03 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 5.87e-04 5.87e-04 Number of triplets: 244 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.686 ( 13.167 5.965 0.000) 14.455 2.794 ( 22.842 2.890 0.000) 23.024 2.862 ( -4.658 8.057 0.000) 9.306 3.219 ( -19.209 1.170 0.000) 19.245 3.655 ( 9.031 5.044 0.000) 10.345 3.731 ( 1.174 4.973 0.000) 5.110 3.783 ( 5.548 0.231 0.000) 5.553 3.965 ( 7.323 -2.311 0.000) 7.679 3.974 ( 5.904 -3.092 0.000) 6.665 3.976 ( -12.739 -1.697 0.000) 12.852 5.267 ( 7.512 -8.598 0.000) 11.417 5.362 ( -1.890 -6.401 0.000) 6.674 6.176 ( 0.247 -0.187 0.000) 0.309 6.224 ( -4.889 0.273 0.000) 4.897 6.523 ( -2.747 -9.408 0.000) 9.800 6.562 ( -6.435 -8.444 0.000) 10.617 7.443 ( 3.061 -3.943 0.000) 4.991 7.508 ( -3.247 -5.142 0.000) 6.081 7.796 ( 7.321 4.361 0.000) 8.521 7.903 ( 13.534 -12.906 0.000) 18.701 7.996 ( -11.166 5.948 0.000) 12.651 8.093 ( -2.161 -10.484 0.000) 10.705 8.309 ( 6.772 0.385 0.000) 6.782 8.322 ( -9.086 -1.407 0.000) 9.194 8.353 ( -9.397 2.494 0.000) 9.722 8.464 ( -8.500 2.792 0.000) 8.947 8.943 ( 16.245 12.098 0.000) 20.255 9.273 ( -14.406 8.439 0.000) 16.696 9.314 ( 3.127 6.600 0.000) 7.303 9.382 ( -3.622 9.498 0.000) 10.165 9.409 ( 10.505 -5.675 0.000) 11.940 9.668 ( -13.281 -8.138 0.000) 15.575 10.228 ( 3.417 -2.837 0.000) 4.441 10.273 ( -1.106 -0.745 0.000) 1.333 10.614 ( 4.319 -0.728 0.000) 4.380 10.691 ( -3.336 1.335 0.000) 3.593 11.929 ( 4.718 7.669 0.000) 9.004 12.007 ( -3.138 6.055 0.000) 6.820 12.482 ( 11.383 -4.668 0.000) 12.303 12.683 ( -8.920 -1.092 0.000) 8.986 12.940 ( 15.227 -1.676 0.000) 15.319 13.273 ( -18.189 -0.929 0.000) 18.212 13.932 ( 8.572 6.733 0.000) 10.900 14.102 ( -8.233 6.729 0.000) 10.633 14.670 ( 5.824 -3.008 0.000) 6.555 14.742 ( -1.142 -1.527 0.000) 1.907 16.689 ( 2.750 0.796 0.000) 2.863 16.749 ( -3.277 3.970 0.000) 5.148 17.876 ( 11.264 -0.618 0.000) 11.281 18.049 ( 2.430 -2.818 0.000) 3.721 18.093 ( -1.738 -2.331 0.000) 2.908 18.136 ( -14.863 -1.946 0.000) 14.989 18.590 ( 14.120 -8.275 0.000) 16.366 18.860 ( -12.856 -8.202 0.000) 15.250 ======================= Grid point 24 (12/84) ======================= q-point: ( 0.18 0.18 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.46e-03 1.46e-03 1.46e-03 1.46e-03 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 5.87e-04 5.87e-04 Number of triplets: 144 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.433 ( 18.290 18.290 0.000) 25.865 1.631 ( 19.091 19.091 0.000) 26.999 2.838 ( 27.025 27.025 0.000) 38.219 2.840 ( 8.237 8.237 0.000) 11.649 2.948 ( 17.145 17.145 0.000) 24.247 3.216 ( 12.160 12.160 0.000) 17.197 3.412 ( 7.790 7.790 0.000) 11.017 3.675 ( -4.373 -4.373 0.000) 6.185 4.427 ( -5.764 -5.764 0.000) 8.152 4.457 ( -6.016 -6.016 0.000) 8.507 4.679 ( -3.906 -3.906 0.000) 5.524 5.298 ( 1.740 1.740 0.000) 2.461 6.174 ( 0.609 0.609 0.000) 0.862 6.651 ( -5.462 -5.462 0.000) 7.724 6.968 ( -13.950 -13.950 0.000) 19.728 7.042 ( -8.294 -8.294 0.000) 11.730 7.203 ( 0.737 0.737 0.000) 1.043 7.278 ( 0.076 0.076 0.000) 0.108 7.593 ( 1.586 1.586 0.000) 2.243 7.745 ( 3.588 3.588 0.000) 5.074 7.977 ( -15.919 -15.919 0.000) 22.512 8.131 ( 13.198 13.198 0.000) 18.665 8.326 ( -5.722 -5.722 0.000) 8.092 8.549 ( -12.127 -12.127 0.000) 17.151 8.550 ( -8.128 -8.128 0.000) 11.495 9.090 ( -8.271 -8.271 0.000) 11.697 9.219 ( 1.780 1.780 0.000) 2.518 9.353 ( 3.256 3.256 0.000) 4.605 9.439 ( -0.615 -0.615 0.000) 0.869 9.754 ( 0.550 0.550 0.000) 0.778 9.782 ( 4.811 4.811 0.000) 6.803 9.996 ( -13.496 -13.496 0.000) 19.086 10.177 ( 7.902 7.902 0.000) 11.175 10.223 ( 3.444 3.444 0.000) 4.870 10.248 ( -0.756 -0.756 0.000) 1.070 10.767 ( -1.503 -1.503 0.000) 2.126 11.645 ( 2.652 2.652 0.000) 3.750 11.734 ( 9.112 9.112 0.000) 12.886 12.049 ( 2.921 2.921 0.000) 4.131 12.347 ( 0.013 0.013 0.000) 0.019 13.042 ( 0.973 0.973 0.000) 1.375 13.529 ( 5.666 5.666 0.000) 8.013 14.187 ( -7.392 -7.392 0.000) 10.453 14.208 ( 2.198 2.198 0.000) 3.108 14.552 ( 6.210 6.210 0.000) 8.782 14.859 ( -5.053 -5.053 0.000) 7.146 16.446 ( 0.594 0.594 0.000) 0.839 17.107 ( 3.868 3.868 0.000) 5.470 17.506 ( 4.558 4.558 0.000) 6.446 17.526 ( 2.508 2.508 0.000) 3.546 17.957 ( -0.604 -0.604 0.000) 0.854 18.227 ( -1.720 -1.720 0.000) 2.433 18.921 ( -11.785 -11.785 0.000) 16.667 19.305 ( -8.288 -8.288 0.000) 11.720 ======================= Grid point 25 (13/84) ======================= q-point: ( 0.27 0.18 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.46e-03 1.46e-03 1.46e-03 1.46e-03 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 5.87e-04 5.87e-04 Number of triplets: 244 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.893 ( 26.084 7.098 0.000) 27.033 2.037 ( 21.272 13.465 0.000) 25.176 2.998 ( 7.229 9.980 0.000) 12.323 3.251 ( 16.577 17.634 0.000) 24.203 3.384 ( 22.541 12.393 0.000) 25.723 3.485 ( 14.388 5.706 0.000) 15.478 3.584 ( -4.398 -1.366 0.000) 4.605 3.588 ( 9.501 7.519 0.000) 12.117 4.152 ( -15.770 0.231 0.000) 15.772 4.353 ( -8.905 -10.866 0.000) 14.048 4.725 ( 7.133 -6.221 0.000) 9.464 5.301 ( -1.268 -2.295 0.000) 2.622 6.183 ( 0.127 -0.122 0.000) 0.176 6.516 ( -7.827 -2.949 0.000) 8.364 6.664 ( -15.457 -15.492 0.000) 21.884 6.837 ( -12.258 -9.838 0.000) 15.718 7.269 ( 5.488 -5.775 0.000) 7.967 7.296 ( 1.490 -1.622 0.000) 2.202 7.589 ( -1.936 2.917 0.000) 3.501 7.723 ( -7.791 -10.382 0.000) 12.980 7.872 ( 7.666 -0.641 0.000) 7.693 8.093 ( -9.107 -4.849 0.000) 10.317 8.323 ( -0.977 -15.328 0.000) 15.359 8.395 ( -7.083 -6.976 0.000) 9.942 8.606 ( 15.334 15.849 0.000) 22.053 8.890 ( -10.646 -6.547 0.000) 12.498 9.246 ( -7.612 15.275 0.000) 17.066 9.291 ( 0.860 5.922 0.000) 5.984 9.336 ( -8.444 7.687 0.000) 11.419 9.705 ( -14.728 -19.264 0.000) 24.249 9.780 ( -0.765 10.032 0.000) 10.061 9.883 ( 6.716 -4.958 0.000) 8.348 10.228 ( -1.798 14.016 0.000) 14.131 10.272 ( 1.485 1.317 0.000) 1.985 10.300 ( 4.285 -5.644 0.000) 7.087 10.760 ( -0.007 -0.973 0.000) 0.973 11.787 ( 11.212 -6.424 0.000) 12.922 11.897 ( 7.249 10.248 0.000) 12.553 12.114 ( 3.074 2.619 0.000) 4.038 12.400 ( 5.873 -2.373 0.000) 6.334 13.004 ( -4.842 1.240 0.000) 4.999 13.625 ( 2.420 1.485 0.000) 2.839 14.017 ( -8.091 -3.256 0.000) 8.722 14.296 ( 6.391 -1.612 0.000) 6.592 14.661 ( 4.456 2.934 0.000) 5.335 14.706 ( -9.052 12.446 0.000) 15.390 16.501 ( 4.192 -3.115 0.000) 5.222 17.096 ( -4.066 10.742 0.000) 11.486 17.592 ( 4.243 1.865 0.000) 4.635 17.680 ( 11.607 -8.494 0.000) 14.383 17.954 ( 0.645 -2.761 0.000) 2.835 18.195 ( -1.452 -2.811 0.000) 3.164 18.655 ( -14.595 -9.199 0.000) 17.252 19.117 ( -10.503 -10.785 0.000) 15.054 ======================= Grid point 26 (14/84) ======================= q-point: ( 0.36 0.18 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.46e-03 1.46e-03 1.46e-03 1.46e-03 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 5.87e-04 5.87e-04 Number of triplets: 244 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.408 ( 24.472 4.320 0.000) 24.850 2.463 ( 21.263 8.945 0.000) 23.068 3.099 ( 2.189 11.663 0.000) 11.867 3.491 ( -6.428 -0.027 0.000) 6.428 3.548 ( 13.364 8.561 0.000) 15.871 3.746 ( 11.393 3.027 0.000) 11.789 3.753 ( 12.535 2.431 0.000) 12.768 3.773 ( 9.226 9.291 0.000) 13.093 3.858 ( -11.675 0.628 0.000) 11.692 4.143 ( -11.447 -7.066 0.000) 13.452 4.895 ( 9.131 -9.226 0.000) 12.981 5.259 ( -2.764 -7.101 0.000) 7.620 6.177 ( -0.549 -0.316 0.000) 0.633 6.356 ( -7.781 -1.022 0.000) 7.847 6.390 ( -11.163 -17.043 0.000) 20.373 6.573 ( -13.509 -11.171 0.000) 17.529 7.326 ( 1.312 -4.153 0.000) 4.355 7.415 ( 9.054 -10.625 0.000) 13.960 7.490 ( -5.827 -4.851 0.000) 7.582 7.715 ( 4.721 0.157 0.000) 4.723 7.946 ( -5.567 -10.881 0.000) 12.222 8.011 ( 4.457 -2.499 0.000) 5.110 8.296 ( -1.143 -0.428 0.000) 1.221 8.313 ( -0.504 -10.999 0.000) 11.011 8.589 ( -12.130 -1.431 0.000) 12.214 8.988 ( -15.095 19.298 0.000) 24.501 9.002 ( 13.705 18.658 0.000) 23.150 9.188 ( -2.138 3.823 0.000) 4.380 9.376 ( 5.254 7.624 0.000) 9.259 9.431 ( -12.279 -17.627 0.000) 21.482 9.714 ( -4.926 13.528 0.000) 14.397 10.030 ( 7.161 -6.148 0.000) 9.438 10.095 ( -10.853 18.219 0.000) 21.206 10.280 ( -0.803 -0.670 0.000) 1.046 10.416 ( 6.806 -7.279 0.000) 9.965 10.741 ( -2.255 -1.852 0.000) 2.918 12.023 ( 5.369 10.297 0.000) 11.612 12.057 ( 15.026 -9.188 0.000) 17.612 12.155 ( 0.997 5.429 0.000) 5.520 12.584 ( 12.275 -5.029 0.000) 13.265 12.858 ( -9.550 -0.745 0.000) 9.579 13.516 ( -13.164 -7.762 0.000) 15.282 13.986 ( 5.278 10.568 0.000) 11.813 14.444 ( 7.987 -3.870 0.000) 8.875 14.523 ( -9.342 17.562 0.000) 19.892 14.718 ( 0.977 -0.438 0.000) 1.071 16.597 ( 5.371 -2.159 0.000) 5.788 16.983 ( -6.689 9.247 0.000) 11.413 17.699 ( 6.614 0.769 0.000) 6.658 17.889 ( 7.018 -7.926 0.000) 10.587 18.000 ( 3.968 -6.597 0.000) 7.698 18.191 ( 2.784 -6.252 0.000) 6.843 18.359 ( -14.752 -6.245 0.000) 16.020 18.890 ( -12.259 -12.833 0.000) 17.748 ======================= Grid point 27 (15/84) ======================= q-point: ( 0.45 0.18 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.46e-03 1.46e-03 1.46e-03 1.46e-03 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 5.87e-04 5.87e-04 Number of triplets: 244 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.826 ( 16.807 7.098 0.000) 18.244 2.876 ( 20.171 5.256 0.000) 20.844 3.060 ( -6.603 10.718 0.000) 12.588 3.253 ( -16.953 2.205 0.000) 17.096 3.771 ( 8.407 3.822 0.000) 9.235 3.780 ( 3.316 -0.869 0.000) 3.428 3.852 ( 0.710 3.302 0.000) 3.378 3.923 ( -9.938 -3.658 0.000) 10.590 3.924 ( 4.150 3.043 0.000) 5.146 3.925 ( 4.082 0.254 0.000) 4.090 5.065 ( 7.564 -10.737 0.000) 13.134 5.187 ( -4.701 -10.241 0.000) 11.269 6.175 ( 0.839 0.011 0.000) 0.839 6.228 ( -4.675 0.003 0.000) 4.675 6.259 ( -1.334 -16.417 0.000) 16.471 6.340 ( -8.863 -13.597 0.000) 16.231 7.352 ( 1.627 -5.312 0.000) 5.556 7.399 ( -3.296 -5.303 0.000) 6.244 7.620 ( 11.172 -14.389 0.000) 18.217 7.824 ( -8.200 -15.295 0.000) 17.355 7.845 ( 7.477 -1.218 0.000) 7.576 7.984 ( -5.738 -4.837 0.000) 7.505 8.304 ( 1.048 -1.567 0.000) 1.885 8.391 ( -7.277 0.301 0.000) 7.283 8.411 ( 11.264 11.061 0.000) 15.787 8.681 ( -15.110 17.207 0.000) 22.900 9.068 ( 2.279 -0.408 0.000) 2.315 9.184 ( -8.406 -12.440 0.000) 15.013 9.473 ( 17.775 15.539 0.000) 23.609 9.488 ( 5.841 10.158 0.000) 11.718 9.605 ( -5.836 12.276 0.000) 13.593 9.821 ( -16.218 18.560 0.000) 24.647 10.155 ( 5.347 -4.451 0.000) 6.957 10.240 ( -3.147 -2.578 0.000) 4.069 10.552 ( 6.570 -5.703 0.000) 8.700 10.668 ( -4.913 -3.677 0.000) 6.137 12.109 ( 3.294 9.456 0.000) 10.014 12.153 ( -1.144 7.889 0.000) 7.972 12.358 ( 14.814 -7.496 0.000) 16.602 12.634 ( -12.752 -4.101 0.000) 13.395 12.869 ( 15.921 -5.748 0.000) 16.927 13.201 ( -17.031 -6.590 0.000) 18.261 14.143 ( 9.277 14.320 0.000) 17.062 14.334 ( -9.648 16.701 0.000) 19.288 14.594 ( 6.672 -4.317 0.000) 7.947 14.695 ( -3.231 -3.069 0.000) 4.456 16.713 ( 6.271 1.166 0.000) 6.378 16.845 ( -6.921 5.343 0.000) 8.743 17.859 ( 9.634 -0.955 0.000) 9.681 17.972 ( 2.955 -4.900 0.000) 5.722 18.022 ( -1.714 -4.998 0.000) 5.284 18.082 ( -12.731 -3.362 0.000) 13.168 18.367 ( 12.845 -13.308 0.000) 18.496 18.634 ( -13.434 -13.994 0.000) 19.399 ======================= Grid point 36 (16/84) ======================= q-point: ( 0.27 0.27 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.46e-03 1.46e-03 1.46e-03 1.46e-03 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 5.87e-04 5.87e-04 Number of triplets: 144 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.130 ( 16.368 16.368 0.000) 23.147 2.336 ( 16.123 16.123 0.000) 22.801 3.185 ( 8.901 8.901 0.000) 12.588 3.530 ( 5.252 5.252 0.000) 7.427 3.549 ( -2.115 -2.115 0.000) 2.991 3.618 ( 14.876 14.876 0.000) 21.038 3.671 ( 11.503 11.503 0.000) 16.268 3.774 ( 11.072 11.072 0.000) 15.658 4.065 ( -10.966 -10.966 0.000) 15.508 4.151 ( -7.605 -7.605 0.000) 10.756 4.669 ( 1.165 1.165 0.000) 1.647 5.216 ( -5.608 -5.608 0.000) 7.930 6.180 ( -0.228 -0.228 0.000) 0.322 6.327 ( -17.438 -17.438 0.000) 24.662 6.435 ( -5.165 -5.165 0.000) 7.304 6.603 ( -13.448 -13.448 0.000) 19.018 7.207 ( -0.703 -0.703 0.000) 0.994 7.258 ( -2.014 -2.014 0.000) 2.848 7.521 ( -7.458 -7.458 0.000) 10.547 7.651 ( 1.337 1.337 0.000) 1.891 7.898 ( -11.655 -11.655 0.000) 16.482 7.929 ( 4.508 4.508 0.000) 6.375 8.161 ( -2.554 -2.554 0.000) 3.612 8.301 ( -0.931 -0.931 0.000) 1.316 8.724 ( -9.493 -9.493 0.000) 13.426 8.987 ( 19.370 19.370 0.000) 27.394 9.342 ( -14.497 -14.497 0.000) 20.501 9.400 ( 6.741 6.741 0.000) 9.534 9.415 ( -1.103 -1.103 0.000) 1.559 9.479 ( 2.864 2.864 0.000) 4.051 9.770 ( 0.361 0.361 0.000) 0.511 9.971 ( 4.475 4.475 0.000) 6.328 10.203 ( -1.587 -1.587 0.000) 2.245 10.276 ( -0.832 -0.832 0.000) 1.176 10.450 ( 5.700 5.700 0.000) 8.061 10.732 ( -2.034 -2.034 0.000) 2.876 11.742 ( 2.806 2.806 0.000) 3.968 12.077 ( 7.785 7.785 0.000) 11.010 12.170 ( 3.392 3.392 0.000) 4.796 12.394 ( 2.018 2.018 0.000) 2.854 12.964 ( -5.543 -5.543 0.000) 7.838 13.555 ( -8.713 -8.713 0.000) 12.322 14.047 ( 6.499 6.499 0.000) 9.191 14.303 ( 2.478 2.478 0.000) 3.505 14.702 ( 0.924 0.924 0.000) 1.306 14.889 ( 5.120 5.120 0.000) 7.241 16.474 ( 0.786 0.786 0.000) 1.112 17.284 ( 4.868 4.868 0.000) 6.884 17.530 ( -3.262 -3.262 0.000) 4.614 17.641 ( 3.163 3.163 0.000) 4.473 17.902 ( -2.052 -2.052 0.000) 2.902 18.140 ( -2.705 -2.705 0.000) 3.825 18.447 ( -11.318 -11.318 0.000) 16.007 18.878 ( -13.038 -13.038 0.000) 18.439 ======================= Grid point 37 (17/84) ======================= q-point: ( 0.36 0.27 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.46e-03 1.46e-03 1.46e-03 1.46e-03 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 5.87e-04 5.87e-04 Number of triplets: 244 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.516 ( 21.414 6.868 0.000) 22.488 2.666 ( 16.806 11.183 0.000) 20.187 3.320 ( 2.840 10.346 0.000) 10.729 3.492 ( -4.614 0.136 0.000) 4.616 3.603 ( 4.099 -2.908 0.000) 5.026 3.822 ( -10.653 -5.059 0.000) 11.793 3.831 ( 4.406 4.783 0.000) 6.503 3.881 ( 10.747 9.395 0.000) 14.274 3.994 ( -8.514 -7.425 0.000) 11.297 4.008 ( 10.770 14.123 0.000) 17.761 4.750 ( 5.964 -4.663 0.000) 7.570 5.100 ( -5.735 -8.158 0.000) 9.972 6.019 ( -12.099 -19.337 0.000) 22.810 6.172 ( -0.468 -0.300 0.000) 0.556 6.315 ( -15.044 -14.513 0.000) 20.903 6.321 ( -5.898 -2.577 0.000) 6.437 7.229 ( -0.645 -4.898 0.000) 4.940 7.238 ( 3.795 -6.961 0.000) 7.928 7.389 ( -5.738 -5.274 0.000) 7.793 7.697 ( -8.878 -13.014 0.000) 15.754 7.700 ( 3.531 -1.119 0.000) 3.704 7.953 ( -2.307 -3.895 0.000) 4.527 8.159 ( 1.959 -4.823 0.000) 5.206 8.418 ( 12.123 12.476 0.000) 17.396 8.516 ( -10.212 -5.779 0.000) 11.734 9.070 ( -6.653 -11.168 0.000) 13.000 9.296 ( -9.085 6.440 0.000) 11.136 9.347 ( -12.418 15.944 0.000) 20.210 9.452 ( 20.252 19.764 0.000) 28.298 9.545 ( 7.572 8.942 0.000) 11.717 9.894 ( 8.642 -6.838 0.000) 11.020 9.970 ( -3.954 10.955 0.000) 11.646 10.244 ( -2.489 -2.940 0.000) 3.852 10.248 ( 5.131 -8.173 0.000) 9.651 10.439 ( -6.084 14.352 0.000) 15.588 10.671 ( -4.421 -5.064 0.000) 6.722 11.901 ( 12.422 -5.508 0.000) 13.588 12.205 ( 4.990 7.779 0.000) 9.241 12.250 ( 3.990 3.743 0.000) 5.471 12.489 ( 8.030 -3.624 0.000) 8.810 12.788 ( -11.714 -6.501 0.000) 13.397 13.319 ( -14.087 -11.851 0.000) 18.409 14.238 ( 11.816 14.838 0.000) 18.968 14.388 ( 5.681 -1.403 0.000) 5.852 14.692 ( -1.941 -2.136 0.000) 2.887 14.896 ( -4.355 18.347 0.000) 18.857 16.544 ( 6.270 -3.117 0.000) 7.002 17.176 ( -11.058 9.739 0.000) 14.735 17.658 ( 11.155 -14.430 0.000) 18.239 17.721 ( 4.935 1.524 0.000) 5.165 17.882 ( 0.062 -4.565 0.000) 4.565 18.092 ( -1.713 -4.076 0.000) 4.421 18.219 ( -11.302 -7.556 0.000) 13.595 18.608 ( -13.876 -14.994 0.000) 20.430 ======================= Grid point 38 (18/84) ======================= q-point: ( 0.45 0.27 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.46e-03 1.46e-03 1.46e-03 1.46e-03 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 5.87e-04 5.87e-04 Number of triplets: 244 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.934 ( 19.397 3.313 0.000) 19.678 2.997 ( 16.380 6.738 0.000) 17.712 3.241 ( -10.525 6.261 0.000) 12.246 3.305 ( -13.828 3.003 0.000) 14.150 3.724 ( 7.085 -4.684 0.000) 8.493 3.733 ( 1.621 -4.209 0.000) 4.511 3.831 ( -7.250 -5.517 0.000) 9.111 3.837 ( -3.386 -1.533 0.000) 3.717 4.062 ( 7.118 11.027 0.000) 13.125 4.133 ( 0.992 13.719 0.000) 13.754 4.875 ( 6.209 -7.708 0.000) 9.898 4.990 ( -5.463 -8.834 0.000) 10.387 5.899 ( 0.834 -19.076 0.000) 19.094 6.037 ( -11.783 -16.414 0.000) 20.206 6.173 ( 0.893 -0.350 0.000) 0.960 6.219 ( -3.884 -0.943 0.000) 3.997 7.239 ( 1.659 -5.701 0.000) 5.938 7.294 ( -3.810 -5.424 0.000) 6.629 7.353 ( 7.497 -12.135 0.000) 14.265 7.521 ( -8.974 -14.603 0.000) 17.140 7.784 ( 4.672 -3.469 0.000) 5.819 7.878 ( -4.583 -5.057 0.000) 6.825 8.231 ( 5.002 -5.069 0.000) 7.121 8.348 ( -6.808 -4.631 0.000) 8.234 8.717 ( 16.771 18.096 0.000) 24.673 9.008 ( 0.865 -3.222 0.000) 3.337 9.053 ( -16.411 18.828 0.000) 24.976 9.105 ( -8.406 4.749 0.000) 9.655 9.699 ( 7.827 10.710 0.000) 13.265 9.851 ( -7.258 11.967 0.000) 13.996 9.858 ( 19.518 20.551 0.000) 28.342 10.054 ( 7.101 -5.557 0.000) 9.017 10.172 ( -4.780 -4.155 0.000) 6.333 10.201 ( -14.060 16.898 0.000) 21.982 10.407 ( 7.009 -7.086 0.000) 9.967 10.554 ( -7.055 -7.377 0.000) 10.208 12.195 ( 16.172 -8.505 0.000) 18.273 12.278 ( 2.390 7.168 0.000) 7.556 12.297 ( 0.582 6.277 0.000) 6.304 12.515 ( -15.391 -7.955 0.000) 17.326 12.716 ( 14.090 -9.119 0.000) 16.784 13.018 ( -15.681 -11.345 0.000) 19.354 14.491 ( 13.139 20.267 0.000) 24.154 14.512 ( 6.321 -3.659 0.000) 7.304 14.625 ( -4.744 -3.858 0.000) 6.115 14.737 ( -10.894 22.716 0.000) 25.193 16.713 ( 10.381 -1.778 0.000) 10.532 16.940 ( -12.053 3.370 0.000) 12.515 17.841 ( 7.213 -0.808 0.000) 7.258 17.842 ( 5.593 -9.487 0.000) 11.013 17.891 ( -0.109 -7.059 0.000) 7.060 18.009 ( -9.620 -3.897 0.000) 10.379 18.121 ( 6.550 -9.667 0.000) 11.677 18.336 ( -13.181 -14.981 0.000) 19.955 ======================= Grid point 48 (19/84) ======================= q-point: ( 0.36 0.36 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.46e-03 1.46e-03 1.46e-03 1.46e-03 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 5.87e-04 5.87e-04 Number of triplets: 144 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.698 ( 11.667 11.667 0.000) 16.500 2.898 ( 12.019 12.019 0.000) 16.997 3.484 ( -6.747 -6.747 0.000) 9.542 3.492 ( -0.842 -0.842 0.000) 1.190 3.514 ( 7.138 7.138 0.000) 10.095 3.670 ( -8.360 -8.360 0.000) 11.822 3.849 ( -7.362 -7.362 0.000) 10.412 3.872 ( -0.726 -0.726 0.000) 1.027 4.092 ( 11.100 11.100 0.000) 15.697 4.289 ( 12.411 12.411 0.000) 17.552 4.719 ( 1.195 1.195 0.000) 1.690 4.955 ( -6.194 -6.194 0.000) 8.760 5.669 ( -14.275 -14.275 0.000) 20.188 6.008 ( -15.996 -15.996 0.000) 22.622 6.163 ( -0.534 -0.534 0.000) 0.756 6.256 ( -3.640 -3.640 0.000) 5.147 7.145 ( -2.204 -2.204 0.000) 3.117 7.154 ( -2.292 -2.292 0.000) 3.242 7.281 ( -5.270 -5.270 0.000) 7.454 7.454 ( -11.142 -11.142 0.000) 15.758 7.697 ( 0.918 0.918 0.000) 1.299 7.871 ( -4.119 -4.119 0.000) 5.825 8.110 ( -0.249 -0.249 0.000) 0.353 8.373 ( -7.694 -7.694 0.000) 10.881 8.731 ( 17.675 17.675 0.000) 24.996 8.961 ( 0.096 0.096 0.000) 0.135 9.346 ( -2.132 -2.132 0.000) 3.015 9.571 ( 1.703 1.703 0.000) 2.408 9.689 ( 5.375 5.375 0.000) 7.601 9.817 ( 4.003 4.003 0.000) 5.662 9.866 ( 20.498 20.498 0.000) 28.988 10.123 ( 3.026 3.026 0.000) 4.280 10.138 ( -1.480 -1.480 0.000) 2.094 10.165 ( -4.556 -4.556 0.000) 6.443 10.544 ( -7.152 -7.152 0.000) 10.115 10.627 ( 3.240 3.240 0.000) 4.582 11.876 ( 3.665 3.665 0.000) 5.183 12.305 ( 3.075 3.075 0.000) 4.349 12.335 ( 5.040 5.040 0.000) 7.128 12.466 ( 1.144 1.144 0.000) 1.617 12.600 ( -12.157 -12.157 0.000) 17.193 13.057 ( -14.191 -14.191 0.000) 20.069 14.394 ( 1.970 1.970 0.000) 2.786 14.568 ( 17.944 17.944 0.000) 25.377 14.633 ( -3.739 -3.739 0.000) 5.287 15.184 ( 8.724 8.724 0.000) 12.337 16.504 ( 0.681 0.681 0.000) 0.963 17.243 ( -11.121 -11.121 0.000) 15.728 17.472 ( 4.239 4.239 0.000) 5.994 17.762 ( 2.697 2.697 0.000) 3.814 17.815 ( -2.394 -2.394 0.000) 3.385 18.021 ( -2.966 -2.966 0.000) 4.194 18.068 ( -7.353 -7.353 0.000) 10.399 18.316 ( -13.899 -13.899 0.000) 19.656 ======================= Grid point 49 (20/84) ======================= q-point: ( 0.45 0.36 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.46e-03 1.46e-03 1.46e-03 1.46e-03 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 5.87e-04 5.87e-04 Number of triplets: 244 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.971 ( 15.126 1.260 0.000) 15.178 3.139 ( 12.086 7.395 0.000) 14.169 3.265 ( -13.564 -3.950 0.000) 14.128 3.371 ( -10.774 3.730 0.000) 11.401 3.613 ( 2.614 -7.461 0.000) 7.905 3.676 ( 7.639 0.462 0.000) 7.653 3.708 ( -6.350 -6.688 0.000) 9.222 3.808 ( -5.324 -1.601 0.000) 5.560 4.306 ( 9.706 13.069 0.000) 16.279 4.424 ( -0.251 14.666 0.000) 14.668 4.772 ( 3.595 -2.709 0.000) 4.502 4.852 ( -4.426 -5.062 0.000) 6.724 5.529 ( 1.616 -17.270 0.000) 17.345 5.703 ( -13.711 -16.847 0.000) 21.721 6.160 ( 0.478 -0.886 0.000) 1.007 6.190 ( -2.630 -1.842 0.000) 3.211 7.142 ( 1.036 -3.690 0.000) 3.833 7.154 ( 3.039 -7.525 0.000) 8.116 7.190 ( -3.676 -4.660 0.000) 5.935 7.263 ( -7.809 -10.928 0.000) 13.431 7.733 ( 2.576 -1.530 0.000) 2.996 7.794 ( -3.501 -3.341 0.000) 4.840 8.143 ( 3.407 -3.065 0.000) 4.583 8.237 ( -5.823 -5.511 0.000) 8.017 9.044 ( 7.434 5.559 0.000) 9.282 9.085 ( 17.309 18.107 0.000) 25.049 9.220 ( -9.112 5.524 0.000) 10.656 9.398 ( -13.677 15.339 0.000) 20.551 9.854 ( 8.761 -1.000 0.000) 8.818 9.955 ( 4.710 1.688 0.000) 5.003 10.048 ( -3.907 1.285 0.000) 4.113 10.116 ( -4.210 3.839 0.000) 5.698 10.191 ( 6.103 -7.610 0.000) 9.755 10.222 ( 11.193 11.060 0.000) 15.735 10.414 ( -2.619 -2.105 0.000) 3.360 10.564 ( -8.869 12.661 0.000) 15.459 12.044 ( 12.361 -5.891 0.000) 13.692 12.325 ( -14.855 -10.724 0.000) 18.321 12.379 ( 3.271 2.655 0.000) 4.213 12.403 ( 1.160 4.420 0.000) 4.570 12.543 ( 7.886 -6.941 0.000) 10.506 12.772 ( -13.832 -12.753 0.000) 18.814 14.458 ( 4.164 -1.582 0.000) 4.454 14.548 ( -4.625 -3.668 0.000) 5.903 14.924 ( 16.926 22.460 0.000) 28.124 15.189 ( -7.995 21.306 0.000) 22.756 16.626 ( 11.663 -6.757 0.000) 13.479 16.925 ( -17.049 -6.465 0.000) 18.233 17.641 ( 8.829 -7.335 0.000) 11.478 17.766 ( -3.516 -5.806 0.000) 6.788 17.831 ( 4.290 -0.106 0.000) 4.291 17.934 ( -6.036 -3.494 0.000) 6.975 17.989 ( 0.505 -4.385 0.000) 4.414 18.080 ( -8.949 -9.903 0.000) 13.348 ======================= Grid point 60 (21/84) ======================= q-point: ( 0.45 0.45 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.46e-03 1.46e-03 1.46e-03 1.46e-03 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 5.87e-04 5.87e-04 Number of triplets: 144 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 3.019 ( 4.157 4.157 0.000) 5.879 3.137 ( -7.252 -7.252 0.000) 10.255 3.289 ( 7.755 7.755 0.000) 10.967 3.435 ( -3.123 -3.123 0.000) 4.416 3.475 ( -0.117 -0.117 0.000) 0.165 3.576 ( -6.361 -6.361 0.000) 8.996 3.715 ( 2.657 2.657 0.000) 3.758 3.768 ( -2.469 -2.469 0.000) 3.491 4.559 ( 11.260 11.260 0.000) 15.923 4.650 ( 4.975 4.975 0.000) 7.035 4.754 ( 0.484 0.484 0.000) 0.685 4.782 ( -2.271 -2.271 0.000) 3.211 5.278 ( -4.946 -4.946 0.000) 6.994 5.391 ( -13.345 -13.345 0.000) 18.873 6.146 ( -0.263 -0.263 0.000) 0.372 6.156 ( -1.308 -1.308 0.000) 1.850 7.064 ( -1.383 -1.383 0.000) 1.956 7.099 ( -0.552 -0.552 0.000) 0.781 7.101 ( -5.132 -5.132 0.000) 7.257 7.119 ( -2.392 -2.392 0.000) 3.383 7.722 ( 0.325 0.325 0.000) 0.459 7.744 ( -1.813 -1.813 0.000) 2.564 8.116 ( 0.264 0.264 0.000) 0.374 8.150 ( -3.065 -3.065 0.000) 4.335 9.181 ( 7.056 7.056 0.000) 9.979 9.274 ( -1.138 -1.138 0.000) 1.609 9.414 ( 14.570 14.570 0.000) 20.604 9.615 ( 0.529 0.529 0.000) 0.748 9.751 ( 0.218 0.218 0.000) 0.309 9.891 ( -7.701 -7.701 0.000) 10.891 10.094 ( -0.572 -0.572 0.000) 0.809 10.142 ( 6.588 6.588 0.000) 9.317 10.168 ( -6.834 -6.834 0.000) 9.665 10.205 ( 1.061 1.061 0.000) 1.500 10.602 ( 11.030 11.030 0.000) 15.599 10.711 ( 1.031 1.031 0.000) 1.457 11.997 ( 1.878 1.878 0.000) 2.655 12.116 ( -9.287 -9.287 0.000) 13.134 12.401 ( 1.640 1.640 0.000) 2.320 12.467 ( -1.716 -1.716 0.000) 2.426 12.471 ( 1.735 1.735 0.000) 2.453 12.549 ( -8.125 -8.125 0.000) 11.491 14.451 ( 0.755 0.755 0.000) 1.067 14.485 ( -2.587 -2.587 0.000) 3.658 15.337 ( 17.156 17.156 0.000) 24.262 15.486 ( 4.972 4.972 0.000) 7.031 16.524 ( 0.269 0.269 0.000) 0.380 16.695 ( -13.917 -13.917 0.000) 19.681 17.596 ( 1.708 1.708 0.000) 2.415 17.663 ( -4.483 -4.483 0.000) 6.340 17.840 ( 1.060 1.060 0.000) 1.499 17.874 ( -2.404 -2.404 0.000) 3.400 17.933 ( -1.199 -1.199 0.000) 1.696 17.951 ( -3.335 -3.335 0.000) 4.716 ======================= Grid point 121 (22/84) ======================= q-point: ( 0.00 0.00 0.17) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.46e-03 1.46e-03 1.46e-03 1.46e-03 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 5.87e-04 5.87e-04 Number of triplets: 63 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.548 ( -0.000 0.000 28.693) 28.693 0.548 ( 0.000 0.000 28.693) 28.693 1.051 ( 0.000 0.000 54.419) 54.419 2.090 ( 0.000 0.000 7.149) 7.149 2.362 ( -0.000 0.000 -13.052) 13.052 2.362 ( 0.000 0.000 -13.052) 13.052 2.989 ( -0.000 -0.000 -7.654) 7.654 3.927 ( 0.000 0.000 -13.057) 13.057 4.587 ( -0.000 0.000 8.168) 8.168 4.587 ( 0.000 0.000 8.168) 8.168 5.112 ( 0.000 0.000 -1.671) 1.671 5.112 ( 0.000 0.000 -1.671) 1.671 6.166 ( -0.000 -0.000 6.443) 6.443 6.881 ( 0.000 0.000 -5.345) 5.345 7.130 ( 0.000 -0.000 -1.816) 1.816 7.130 ( 0.000 0.000 -1.816) 1.816 7.288 ( -0.000 0.000 -1.793) 1.793 7.288 ( 0.000 0.000 -1.793) 1.793 7.435 ( -0.000 -0.000 9.625) 9.625 7.511 ( 0.000 0.000 0.322) 0.322 7.511 ( -0.000 -0.000 0.322) 0.322 8.690 ( 0.000 0.000 -2.367) 2.367 8.690 ( 0.000 0.000 -2.367) 2.367 8.804 ( 0.000 0.000 -10.449) 10.449 9.180 ( 0.000 0.000 -2.723) 2.723 9.180 ( -0.000 -0.000 -2.723) 2.723 9.420 ( 0.000 0.000 2.181) 2.181 9.423 ( 0.000 0.000 -3.299) 3.299 9.423 ( 0.000 0.000 -3.299) 3.299 9.620 ( -0.000 -0.000 5.712) 5.712 9.653 ( 0.000 0.000 -1.598) 1.598 9.846 ( 0.000 0.000 16.952) 16.952 9.846 ( -0.000 0.000 16.952) 16.952 10.139 ( 0.000 0.000 3.633) 3.633 10.368 ( 0.000 0.000 -0.498) 0.498 10.928 ( -0.000 -0.000 -23.318) 23.318 11.147 ( 0.000 0.000 -9.131) 9.131 11.147 ( 0.000 -0.000 -9.131) 9.131 12.031 ( -0.000 -0.000 16.282) 16.282 12.884 ( 0.000 0.000 -6.989) 6.989 13.320 ( 0.000 0.000 7.005) 7.005 14.054 ( 0.000 0.000 -12.909) 12.909 14.136 ( 0.000 0.000 2.409) 2.409 14.136 ( -0.000 -0.000 2.409) 2.409 14.648 ( 0.000 0.000 17.875) 17.875 15.712 ( -0.000 -0.000 -5.413) 5.413 16.434 ( -0.000 0.000 1.143) 1.143 16.434 ( 0.000 -0.000 1.143) 1.143 16.926 ( 0.000 0.000 -2.019) 2.019 16.926 ( 0.000 -0.000 -2.019) 2.019 17.971 ( 0.000 0.000 1.529) 1.529 18.267 ( -0.000 -0.000 -3.511) 3.511 19.509 ( -0.000 -0.000 2.931) 2.931 19.780 ( 0.000 0.000 -1.664) 1.664 ======================= Grid point 122 (23/84) ======================= q-point: ( 0.09 0.00 0.17) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.46e-03 1.46e-03 1.46e-03 1.46e-03 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 5.87e-04 5.87e-04 Number of triplets: 198 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.858 ( 23.107 0.000 20.737) 31.048 0.859 ( 25.137 0.000 17.715) 30.752 1.417 ( 32.485 0.000 37.323) 49.481 2.233 ( 13.801 0.000 6.216) 15.136 2.417 ( 5.371 0.000 -12.297) 13.419 2.488 ( 12.075 0.000 -12.971) 17.722 3.042 ( 5.205 0.000 -7.173) 8.862 3.868 ( -5.300 0.000 -9.789) 11.132 4.570 ( -2.773 0.000 6.881) 7.419 4.640 ( 4.926 0.000 8.253) 9.612 5.056 ( -5.549 0.000 -1.741) 5.816 5.113 ( 0.838 0.000 -0.998) 1.303 6.173 ( 0.651 0.000 5.371) 5.410 6.829 ( -5.009 0.000 -5.783) 7.651 7.164 ( 1.301 0.000 -5.286) 5.444 7.228 ( 1.234 0.000 0.954) 1.560 7.310 ( 3.481 0.000 1.507) 3.793 7.332 ( 0.720 0.000 -12.216) 12.237 7.419 ( 0.150 0.000 7.723) 7.725 7.601 ( 7.452 0.000 2.568) 7.882 7.665 ( 6.812 0.000 -1.734) 7.029 8.680 ( -1.380 0.000 -3.499) 3.761 8.729 ( -0.330 0.000 -12.085) 12.089 8.927 ( -2.093 0.000 -11.968) 12.149 9.017 ( -12.323 0.000 -0.781) 12.347 9.117 ( -3.498 0.000 -3.771) 5.144 9.370 ( 2.969 0.000 -7.486) 8.054 9.387 ( -3.460 0.000 -2.935) 4.537 9.440 ( 0.819 0.000 -3.479) 3.574 9.575 ( -8.171 0.000 -1.453) 8.300 9.661 ( -5.004 0.000 9.576) 10.804 9.810 ( 4.970 0.000 9.161) 10.422 9.829 ( -0.281 0.000 11.121) 11.125 10.232 ( 7.168 0.000 5.114) 8.805 10.362 ( -0.837 0.000 -1.209) 1.471 11.048 ( 1.556 0.000 -11.354) 11.460 11.125 ( 7.011 0.000 -16.131) 17.589 11.206 ( 5.559 0.000 -8.526) 10.178 12.137 ( 9.368 0.000 15.291) 17.932 12.899 ( 1.235 0.000 -5.652) 5.786 13.255 ( -44.717 0.000 37.491) 58.354 13.328 ( 0.972 0.000 4.983) 5.076 14.209 ( 6.838 0.000 2.808) 7.392 14.288 ( -0.297 0.000 14.821) 14.824 14.328 ( -0.355 0.000 -0.643) 0.734 15.348 ( -27.961 0.000 -4.302) 28.290 16.604 ( 7.884 0.000 0.673) 7.913 16.777 ( 3.473 0.000 -3.582) 4.989 17.072 ( 15.553 0.000 -2.549) 15.761 17.153 ( 18.804 0.000 -15.815) 24.570 17.976 ( 0.424 0.000 1.521) 1.579 18.262 ( -0.470 0.000 -3.357) 3.390 19.427 ( -8.135 0.000 2.739) 8.584 19.633 ( -8.974 0.000 1.711) 9.136 ======================= Grid point 123 (24/84) ======================= q-point: ( 0.18 0.00 0.17) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.46e-03 1.46e-03 1.46e-03 1.46e-03 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 5.87e-04 5.87e-04 Number of triplets: 198 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.346 ( 25.383 0.000 15.630) 29.810 1.398 ( 27.554 0.000 9.872) 29.269 2.138 ( 35.947 0.000 19.084) 40.699 2.543 ( 10.782 0.000 -5.848) 12.266 2.633 ( 22.231 0.000 0.708) 22.243 2.802 ( 18.141 0.000 -13.630) 22.691 3.186 ( 8.967 0.000 -6.088) 10.838 3.756 ( -4.849 0.000 -2.639) 5.521 4.438 ( -10.559 0.000 5.571) 11.939 4.756 ( 3.895 0.000 6.401) 7.493 4.913 ( -5.937 0.000 -0.343) 5.947 5.169 ( 4.789 0.000 0.399) 4.806 6.186 ( 0.537 0.000 2.838) 2.889 6.690 ( -8.674 0.000 -6.338) 10.743 7.142 ( -3.422 0.000 -5.052) 6.102 7.184 ( -6.294 0.000 0.707) 6.333 7.327 ( -1.589 0.000 0.996) 1.875 7.338 ( 1.111 0.000 -9.264) 9.331 7.568 ( 13.718 0.000 7.478) 15.624 7.709 ( 0.690 0.000 6.361) 6.398 7.777 ( 9.983 0.000 3.162) 10.471 8.552 ( -13.285 0.000 -6.726) 14.891 8.637 ( -13.541 0.000 -7.426) 15.443 8.737 ( -6.104 0.000 -6.627) 9.010 8.868 ( 0.326 0.000 2.276) 2.299 8.931 ( -13.463 0.000 4.427) 14.172 9.292 ( -7.429 0.000 1.564) 7.592 9.309 ( -4.341 0.000 -4.233) 6.063 9.332 ( -13.474 0.000 -2.150) 13.645 9.491 ( -9.556 0.000 8.132) 12.548 9.673 ( 11.043 0.000 -16.501) 19.856 9.837 ( 1.157 0.000 1.734) 2.085 9.973 ( 8.415 0.000 4.610) 9.594 10.326 ( -2.874 0.000 -2.669) 3.922 10.379 ( 7.150 0.000 4.663) 8.536 10.939 ( -6.843 0.000 -3.377) 7.631 11.348 ( 8.239 0.000 -7.049) 10.843 11.432 ( 17.644 0.000 -17.766) 25.039 12.351 ( 10.832 0.000 18.139) 21.127 12.647 ( -19.273 0.000 23.903) 30.705 12.914 ( -0.239 0.000 -2.577) 2.588 13.371 ( 3.656 0.000 0.277) 3.666 14.223 ( -2.317 0.000 -0.504) 2.371 14.372 ( 7.369 0.000 1.602) 7.541 14.448 ( 6.769 0.000 9.248) 11.461 14.775 ( -26.708 0.000 -0.719) 26.718 16.678 ( 1.174 0.000 -0.017) 1.174 16.771 ( -1.810 0.000 -1.355) 2.261 17.402 ( 8.044 0.000 -6.305) 10.220 17.461 ( 20.767 0.000 -3.335) 21.033 17.989 ( 0.948 0.000 1.526) 1.796 18.251 ( -0.543 0.000 -2.911) 2.961 19.201 ( -14.044 0.000 2.682) 14.298 19.476 ( -7.394 0.000 -2.194) 7.713 ======================= Grid point 124 (25/84) ======================= q-point: ( 0.27 0.00 0.17) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.46e-03 1.46e-03 1.46e-03 1.46e-03 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 5.87e-04 5.87e-04 Number of triplets: 198 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.853 ( 25.402 0.000 11.303) 27.804 1.920 ( 24.341 0.000 6.091) 25.091 2.641 ( 11.239 0.000 0.806) 11.268 2.860 ( 24.073 0.000 0.240) 24.074 3.149 ( 15.008 0.000 -15.958) 21.907 3.169 ( 29.376 0.000 5.154) 29.824 3.376 ( 9.437 0.000 -5.216) 10.783 3.724 ( 2.949 0.000 6.172) 6.841 4.172 ( -15.496 0.000 5.527) 16.452 4.595 ( -14.425 0.000 -1.357) 14.489 5.017 ( 10.733 0.000 6.562) 12.580 5.284 ( 6.168 0.000 1.763) 6.415 6.191 ( -0.083 0.000 0.153) 0.174 6.500 ( -10.033 0.000 -6.290) 11.842 6.994 ( -11.661 0.000 0.406) 11.669 7.017 ( -8.923 0.000 -1.890) 9.121 7.319 ( 1.248 0.000 -1.512) 1.961 7.374 ( 2.308 0.000 -6.881) 7.258 7.764 ( 5.333 0.000 9.420) 10.824 7.863 ( 14.180 0.000 3.944) 14.718 8.000 ( 12.590 0.000 5.924) 13.914 8.245 ( -15.176 0.000 -6.950) 16.691 8.311 ( -16.668 0.000 -6.492) 17.888 8.591 ( -12.024 0.000 3.405) 12.497 8.705 ( -6.468 0.000 -0.777) 6.514 8.910 ( -7.451 0.000 0.894) 7.504 9.042 ( -2.456 0.000 1.848) 3.073 9.176 ( -7.990 0.000 4.550) 9.195 9.244 ( -2.329 0.000 -6.342) 6.756 9.314 ( -6.999 0.000 1.629) 7.186 9.684 ( -7.385 0.000 4.059) 8.427 9.944 ( 6.544 0.000 -14.473) 15.884 10.117 ( 5.963 0.000 2.484) 6.460 10.247 ( -4.902 0.000 -3.808) 6.207 10.505 ( 5.370 0.000 3.563) 6.445 10.817 ( -5.096 0.000 -0.227) 5.101 11.519 ( 8.645 0.000 -5.169) 10.072 11.774 ( 16.147 0.000 -15.275) 22.227 12.313 ( -10.534 0.000 17.201) 20.170 12.626 ( 11.501 0.000 10.655) 15.678 12.877 ( -3.598 0.000 -1.290) 3.822 13.475 ( 6.611 0.000 -3.712) 7.581 14.153 ( -24.006 0.000 -3.353) 24.239 14.177 ( -2.713 0.000 -5.501) 6.134 14.585 ( 6.990 0.000 13.125) 14.870 14.643 ( 8.001 0.000 8.248) 11.491 16.685 ( -0.147 0.000 -0.641) 0.657 16.731 ( -1.939 0.000 -1.650) 2.545 17.533 ( 5.973 0.000 -1.884) 6.263 17.836 ( 15.772 0.000 -5.850) 16.822 18.015 ( 1.672 0.000 1.594) 2.310 18.250 ( 0.936 0.000 -2.340) 2.520 18.894 ( -16.055 0.000 4.075) 16.564 19.322 ( -8.390 0.000 -3.894) 9.250 ======================= Grid point 125 (26/84) ======================= q-point: ( 0.36 0.00 0.17) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.46e-03 1.46e-03 1.46e-03 1.46e-03 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 5.87e-04 5.87e-04 Number of triplets: 198 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.348 ( 18.360 0.000 3.721) 18.733 2.348 ( 24.151 0.000 7.776) 25.372 2.777 ( 3.795 0.000 -0.913) 3.903 3.302 ( 18.739 0.000 -0.793) 18.756 3.340 ( 3.489 0.000 -12.484) 12.963 3.546 ( 7.336 0.000 -3.615) 8.179 3.708 ( 22.717 0.000 4.661) 23.190 3.842 ( -6.119 0.000 6.004) 8.573 3.902 ( 3.456 0.000 6.737) 7.572 4.283 ( -16.181 0.000 -1.733) 16.274 5.239 ( 10.792 0.000 6.041) 12.368 5.398 ( 5.028 0.000 3.019) 5.865 6.180 ( -1.036 0.000 -1.501) 1.824 6.311 ( -8.413 0.000 -5.240) 9.911 6.766 ( -10.174 0.000 1.189) 10.243 6.819 ( -10.086 0.000 -0.604) 10.104 7.371 ( 3.754 0.000 -2.565) 4.546 7.427 ( 3.037 0.000 -6.165) 6.872 7.915 ( 9.338 0.000 9.549) 13.356 7.942 ( -12.026 0.000 -4.915) 12.992 8.005 ( -13.622 0.000 -5.407) 14.656 8.093 ( 9.225 0.000 0.298) 9.229 8.329 ( 16.494 0.000 7.154) 17.979 8.359 ( -9.230 0.000 4.012) 10.064 8.600 ( -16.425 0.000 0.005) 16.425 8.602 ( -4.925 0.000 0.214) 4.929 8.934 ( -11.559 0.000 7.466) 13.761 9.210 ( -1.167 0.000 -7.073) 7.169 9.220 ( 0.025 0.000 -3.299) 3.299 9.249 ( 9.860 0.000 2.348) 10.136 9.465 ( -13.906 0.000 4.336) 14.566 9.975 ( -5.413 0.000 -6.890) 8.762 10.182 ( 0.354 0.000 -6.693) 6.702 10.207 ( 3.110 0.000 0.007) 3.110 10.591 ( 3.323 0.000 2.808) 4.350 10.738 ( -3.050 0.000 2.151) 3.732 11.685 ( 7.906 0.000 -3.207) 8.532 12.032 ( 5.038 0.000 -3.158) 5.946 12.176 ( 1.421 0.000 -4.085) 4.325 12.770 ( -7.136 0.000 -3.890) 8.128 12.860 ( 11.736 0.000 12.310) 17.008 13.596 ( 0.224 0.000 -5.455) 5.459 13.741 ( -11.509 0.000 2.496) 11.776 14.102 ( -4.973 0.000 -6.214) 7.959 14.721 ( 6.442 0.000 13.085) 14.585 14.791 ( 5.833 0.000 8.492) 10.303 16.679 ( -0.309 0.000 -1.155) 1.196 16.699 ( -1.285 0.000 -1.899) 2.293 17.660 ( 7.106 0.000 -2.096) 7.408 18.029 ( 2.894 0.000 -8.425) 8.908 18.056 ( 2.414 0.000 1.904) 3.074 18.303 ( 2.095 0.000 -4.793) 5.231 18.624 ( -7.451 0.000 8.720) 11.470 19.139 ( -9.941 0.000 -3.542) 10.554 ======================= Grid point 126 (27/84) ======================= q-point: ( 0.45 0.00 0.17) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.46e-03 1.46e-03 1.46e-03 1.46e-03 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 5.87e-04 5.87e-04 Number of triplets: 198 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.638 ( 10.656 0.000 1.684) 10.788 2.750 ( 4.425 0.000 -0.038) 4.425 2.849 ( 14.794 0.000 5.595) 15.817 3.219 ( -15.698 0.000 0.540) 15.707 3.580 ( 8.767 0.000 -2.228) 9.046 3.642 ( 2.098 0.000 -3.794) 4.335 3.766 ( 4.715 0.000 -0.249) 4.721 3.956 ( -9.766 0.000 -1.640) 9.903 4.046 ( 4.492 0.000 3.478) 5.681 4.063 ( 4.992 0.000 4.702) 6.858 5.416 ( 6.134 0.000 5.099) 7.977 5.465 ( 1.015 0.000 4.083) 4.207 6.158 ( -0.607 0.000 -2.212) 2.294 6.185 ( -3.847 0.000 -3.479) 5.187 6.628 ( -3.070 0.000 1.011) 3.232 6.654 ( -5.498 0.000 0.179) 5.501 7.458 ( 4.253 0.000 -4.042) 5.867 7.485 ( 1.924 0.000 -5.724) 6.038 7.762 ( -5.210 0.000 -4.237) 6.715 7.783 ( -7.455 0.000 -4.060) 8.489 8.107 ( 8.393 0.000 5.692) 10.141 8.220 ( 0.852 0.000 -0.961) 1.284 8.275 ( 1.331 0.000 3.091) 3.365 8.336 ( -7.483 0.000 0.838) 7.530 8.512 ( -3.211 0.000 4.251) 5.327 8.534 ( -1.724 0.000 12.073) 12.195 8.845 ( 9.621 0.000 3.635) 10.285 9.150 ( -16.078 0.000 2.928) 16.343 9.196 ( -0.569 0.000 -5.666) 5.695 9.198 ( -1.236 0.000 -5.819) 5.949 9.512 ( 13.873 0.000 0.865) 13.900 9.779 ( -12.482 0.000 -1.818) 12.614 10.221 ( 2.019 0.000 -5.883) 6.220 10.240 ( 0.231 0.000 -2.892) 2.901 10.644 ( 2.245 0.000 2.814) 3.600 10.687 ( -2.207 0.000 2.985) 3.712 11.831 ( 6.853 0.000 -1.024) 6.929 11.960 ( -6.127 0.000 2.183) 6.504 12.373 ( 11.938 0.000 -12.773) 17.483 12.596 ( -10.196 0.000 -8.757) 13.440 13.093 ( 11.930 0.000 10.999) 16.227 13.349 ( -14.154 0.000 6.588) 15.612 13.823 ( 8.225 0.000 -4.233) 9.251 13.980 ( -7.247 0.000 -5.388) 9.030 14.827 ( 3.804 0.000 11.368) 11.987 14.858 ( 0.831 0.000 9.651) 9.687 16.676 ( -0.016 0.000 -1.562) 1.562 16.681 ( -0.550 0.000 -1.841) 1.922 17.822 ( 9.006 0.000 -5.094) 10.347 17.988 ( -6.274 0.000 -8.885) 10.877 18.112 ( 3.421 0.000 2.645) 4.324 18.210 ( -7.036 0.000 1.747) 7.250 18.702 ( 10.633 0.000 2.667) 10.962 18.928 ( -11.262 0.000 -1.642) 11.381 ======================= Grid point 133 (28/84) ======================= q-point: ( 0.09 0.09 0.17) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.46e-03 1.46e-03 1.46e-03 1.46e-03 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 5.87e-04 5.87e-04 Number of triplets: 198 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.890 ( 14.261 14.261 17.608) 26.773 1.108 ( 16.718 16.718 21.781) 32.147 1.782 ( 29.861 29.861 24.370) 48.757 2.360 ( 12.368 12.368 5.334) 18.286 2.464 ( 4.972 4.972 -12.535) 14.373 2.605 ( 10.903 10.903 -12.116) 19.610 3.093 ( 5.051 5.051 -6.709) 9.800 3.826 ( -3.807 -3.807 -7.645) 9.350 4.591 ( 0.012 0.012 7.596) 7.596 4.622 ( -0.452 -0.452 6.850) 6.880 4.970 ( -6.518 -6.518 -0.109) 9.219 5.154 ( 2.728 2.728 -2.020) 4.355 6.179 ( 0.474 0.474 4.558) 4.607 6.787 ( -4.127 -4.127 -5.908) 8.305 7.159 ( 0.851 0.851 -1.269) 1.749 7.248 ( -2.161 -2.161 -0.251) 3.066 7.256 ( -1.805 -1.805 -7.980) 8.378 7.315 ( -0.876 -0.876 1.074) 1.640 7.538 ( 1.227 1.227 -0.079) 1.737 7.544 ( 4.891 4.891 2.816) 7.468 7.787 ( 7.464 7.464 4.663) 11.540 8.580 ( -5.139 -5.139 0.258) 7.272 8.624 ( -18.818 -18.818 -6.566) 27.410 8.716 ( -1.933 -1.933 -10.214) 10.574 9.214 ( 1.282 1.282 -3.643) 4.070 9.228 ( -2.707 -2.707 1.801) 4.231 9.275 ( -5.249 -5.249 -3.715) 8.301 9.301 ( -2.527 -2.527 0.788) 3.659 9.499 ( 1.017 1.017 -11.976) 12.062 9.524 ( -2.539 -2.539 -2.982) 4.668 9.554 ( 1.433 1.433 -1.577) 2.568 9.827 ( 5.364 5.364 2.442) 7.970 10.037 ( 7.685 7.685 15.934) 19.287 10.223 ( 1.327 1.327 3.594) 4.055 10.344 ( -2.150 -2.150 -1.570) 3.421 10.969 ( -6.244 -6.244 -3.774) 9.603 11.176 ( 7.151 7.151 -20.191) 22.582 11.306 ( 7.156 7.156 -9.138) 13.635 12.195 ( 5.512 5.512 15.230) 17.109 12.846 ( -11.829 -11.829 13.879) 21.736 13.014 ( -8.511 -8.511 18.311) 21.912 13.347 ( 1.912 1.912 2.735) 3.846 14.164 ( 1.367 1.367 2.573) 3.218 14.274 ( -2.957 -2.957 0.311) 4.193 14.432 ( 7.726 7.726 9.326) 14.365 15.269 ( -14.708 -14.708 -4.984) 21.389 16.441 ( 0.350 0.350 1.275) 1.368 16.965 ( 1.956 1.956 -2.210) 3.541 17.146 ( 9.564 9.564 -3.205) 13.900 17.290 ( 11.058 11.058 -10.913) 19.070 17.977 ( 0.142 0.142 1.510) 1.524 18.254 ( -0.726 -0.726 -2.943) 3.117 19.346 ( -7.828 -7.828 2.451) 11.339 19.554 ( -6.316 -6.316 0.442) 8.943 ======================= Grid point 134 (29/84) ======================= q-point: ( 0.18 0.09 0.17) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.46e-03 1.46e-03 1.46e-03 1.46e-03 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 5.87e-04 5.87e-04 Number of triplets: 363 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.335 ( 26.908 2.410 10.658) 29.042 1.505 ( 22.403 10.654 17.138) 30.151 2.411 ( 30.086 23.199 13.696) 40.385 2.603 ( 9.220 5.109 -9.791) 14.387 2.710 ( 22.250 8.602 3.085) 24.054 2.886 ( 16.288 7.799 -12.549) 21.991 3.234 ( 8.760 4.697 -5.632) 11.425 3.742 ( -3.726 -1.315 -1.719) 4.309 4.457 ( -11.142 1.799 5.634) 12.614 4.688 ( 1.719 -6.914 5.220) 8.832 4.835 ( -4.231 -6.161 2.263) 7.809 5.223 ( 4.193 3.922 -0.952) 5.820 6.188 ( 0.358 0.130 2.518) 2.547 6.668 ( -7.708 -2.329 -6.067) 10.082 7.115 ( -6.496 -2.865 -3.058) 7.731 7.155 ( -8.094 -3.879 -0.912) 9.022 7.269 ( 1.664 -3.031 -4.084) 5.351 7.289 ( 1.875 -5.876 0.274) 6.174 7.547 ( 1.810 1.568 2.793) 3.679 7.709 ( 8.971 -0.118 1.280) 9.062 7.947 ( 8.743 12.672 9.113) 17.890 8.249 ( -17.406 -18.028 -6.457) 25.878 8.521 ( -1.856 -10.693 1.237) 10.923 8.649 ( -4.898 -4.310 -5.471) 8.514 8.985 ( -14.166 -8.067 10.095) 19.174 9.088 ( -9.167 10.729 -4.190) 14.720 9.176 ( -4.277 -3.338 -3.888) 6.675 9.221 ( -6.904 -4.062 1.553) 8.160 9.370 ( -10.839 2.738 -1.127) 11.236 9.558 ( -1.888 9.628 -2.496) 10.124 9.718 ( 11.867 2.192 -15.362) 19.535 9.963 ( 5.826 -0.647 -3.050) 6.608 10.072 ( -1.723 15.392 9.983) 18.427 10.278 ( -3.491 -4.609 -0.222) 5.787 10.322 ( 6.056 -4.244 3.906) 8.363 10.861 ( -4.119 -5.285 -0.324) 6.708 11.396 ( 14.164 -2.572 -18.090) 23.119 11.459 ( 8.038 8.729 -8.609) 14.660 12.336 ( 7.509 -0.989 18.011) 19.539 12.543 ( -12.261 -7.778 17.533) 22.765 12.982 ( -0.494 4.950 0.243) 4.981 13.406 ( 4.145 3.283 -1.184) 5.418 14.175 ( -3.457 -2.322 -3.280) 5.301 14.292 ( 6.527 -5.412 1.910) 8.692 14.575 ( 5.683 7.817 11.153) 14.758 14.848 ( -22.282 4.445 -1.173) 22.751 16.521 ( 4.356 -6.968 0.778) 8.254 16.941 ( -2.732 9.125 -1.912) 9.716 17.372 ( 10.546 -1.406 -7.570) 13.058 17.512 ( 12.419 3.540 -0.429) 12.921 17.983 ( 0.556 -0.563 1.450) 1.652 18.238 ( -0.789 -1.208 -2.475) 2.865 19.131 ( -13.366 -6.857 2.336) 15.203 19.416 ( -7.447 -5.601 -2.449) 9.635 ======================= Grid point 135 (30/84) ======================= q-point: ( 0.27 0.09 0.17) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.46e-03 1.46e-03 1.46e-03 1.46e-03 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 5.87e-04 5.87e-04 Number of triplets: 363 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.873 ( 26.132 1.531 6.665) 27.012 1.971 ( 23.776 6.433 11.777) 27.301 2.746 ( 8.034 8.368 -4.150) 12.320 2.964 ( 22.368 10.564 1.235) 24.768 3.192 ( 15.041 4.723 -12.880) 20.358 3.234 ( 25.998 6.096 3.274) 26.904 3.421 ( 9.502 4.495 -4.559) 11.458 3.723 ( 3.021 -0.081 6.278) 6.967 4.183 ( -15.610 1.062 5.320) 16.526 4.532 ( -13.001 -6.070 -0.458) 14.355 4.935 ( 9.636 -6.976 6.488) 13.551 5.311 ( 4.345 1.425 1.064) 4.695 6.190 ( -0.260 -0.187 0.226) 0.392 6.493 ( -9.476 -0.824 -5.960) 11.225 6.904 ( -12.658 -8.658 -0.423) 15.342 6.978 ( -10.254 -4.414 -0.747) 11.189 7.297 ( 2.465 -1.542 -2.869) 4.085 7.371 ( 4.095 -2.029 -4.031) 6.093 7.610 ( 5.079 -5.763 6.538) 10.087 7.890 ( 7.815 -2.890 -1.019) 8.394 7.913 ( -11.170 -14.348 -3.203) 18.463 8.155 ( 6.721 7.853 6.866) 12.409 8.444 ( -7.612 -2.268 -2.555) 8.344 8.547 ( -3.351 -0.767 3.968) 5.250 8.782 ( -6.651 -9.740 6.655) 13.542 8.871 ( -11.687 12.726 -1.889) 17.382 9.015 ( -11.775 -8.554 1.891) 14.676 9.156 ( -4.232 6.784 -0.765) 8.033 9.162 ( -2.826 0.274 -5.254) 5.972 9.492 ( -4.106 12.341 -3.332) 13.426 9.839 ( -4.709 4.920 -5.345) 8.657 9.994 ( 2.056 -9.903 -3.197) 10.607 10.051 ( -0.807 11.422 0.208) 11.452 10.242 ( 0.425 0.203 2.448) 2.493 10.436 ( 5.383 -5.606 2.299) 8.105 10.805 ( -1.903 -1.151 1.588) 2.733 11.618 ( 7.893 8.613 -7.008) 13.623 11.704 ( 15.929 -6.451 -15.555) 23.179 12.292 ( -8.076 -1.689 14.513) 16.694 12.568 ( 10.066 -4.737 9.104) 14.375 12.940 ( -3.889 4.887 0.325) 6.254 13.512 ( 6.118 3.265 -4.504) 8.269 14.035 ( -11.480 -4.959 -5.560) 13.686 14.396 ( -12.895 13.492 -2.535) 18.834 14.462 ( 7.351 -6.636 8.398) 12.985 14.747 ( 5.507 5.516 12.466) 14.702 16.586 ( 2.497 -4.706 -0.100) 5.328 16.876 ( -3.608 9.162 -1.705) 9.993 17.529 ( 6.391 -0.397 -3.288) 7.198 17.790 ( 13.685 -4.222 -3.928) 14.850 18.003 ( 1.491 -1.294 1.178) 2.298 18.229 ( 0.232 -1.990 -2.004) 2.833 18.838 ( -15.386 -5.498 3.716) 16.756 19.255 ( -8.854 -6.426 -3.786) 11.577 ======================= Grid point 136 (31/84) ======================= q-point: ( 0.36 0.09 0.17) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.46e-03 1.46e-03 1.46e-03 1.46e-03 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 5.87e-04 5.87e-04 Number of triplets: 363 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.355 ( 21.817 2.380 4.058) 22.318 2.424 ( 21.515 5.654 7.877) 23.599 2.864 ( 3.509 8.073 -2.091) 9.047 3.335 ( 9.033 1.835 -9.083) 12.941 3.384 ( 10.552 5.720 -3.538) 12.514 3.598 ( 7.817 5.149 -3.206) 9.894 3.718 ( 19.700 1.272 3.955) 20.133 3.842 ( -0.996 -0.349 6.266) 6.354 3.901 ( -2.611 0.193 5.857) 6.416 4.250 ( -14.582 -3.309 -0.908) 14.981 5.139 ( 10.209 -8.492 5.700) 14.451 5.384 ( 2.691 -2.656 2.753) 4.677 6.175 ( -1.173 -0.483 -1.324) 1.834 6.311 ( -8.267 -0.146 -5.142) 9.737 6.667 ( -10.207 -9.903 0.387) 14.227 6.756 ( -11.220 -5.912 0.422) 12.689 7.358 ( 3.119 -1.451 -2.321) 4.149 7.440 ( 2.803 0.204 -6.177) 6.786 7.711 ( -2.666 -10.674 -2.370) 11.254 7.776 ( 7.399 -8.850 6.486) 13.233 8.058 ( 7.071 -3.436 0.481) 7.876 8.176 ( -5.087 -5.580 2.278) 7.887 8.246 ( -8.893 5.252 -2.916) 10.732 8.560 ( -3.645 2.949 1.833) 5.034 8.631 ( -9.217 3.119 1.437) 9.836 8.651 ( -7.837 6.526 6.537) 12.113 8.788 ( -4.383 -2.081 3.357) 5.900 9.166 ( 5.115 -0.208 -3.497) 6.200 9.202 ( 5.318 0.461 -1.626) 5.580 9.409 ( -3.982 11.893 -4.162) 13.215 9.619 ( -14.097 2.859 -1.246) 14.438 9.908 ( -9.235 -0.474 0.924) 9.293 10.132 ( 5.827 0.389 -2.353) 6.297 10.269 ( 1.312 1.878 0.946) 2.478 10.537 ( 4.779 -4.336 1.476) 6.620 10.766 ( -2.328 1.110 2.027) 3.280 11.767 ( 7.082 7.519 -5.111) 11.524 11.998 ( 11.546 -4.281 -9.906) 15.804 12.167 ( -2.607 0.147 1.225) 2.884 12.730 ( 0.248 -4.044 -0.587) 4.094 12.879 ( 3.441 1.652 8.112) 8.965 13.584 ( -4.454 -1.716 -4.119) 6.305 13.800 ( -4.442 5.296 -0.094) 6.913 14.197 ( -7.621 10.139 -4.111) 13.333 14.636 ( 8.431 -5.938 9.206) 13.824 14.838 ( 2.999 2.275 11.643) 12.236 16.631 ( 2.183 -1.784 -0.839) 2.941 16.803 ( -3.630 7.097 -1.603) 8.131 17.657 ( 6.874 -0.266 -2.715) 7.395 17.981 ( 4.384 -4.613 -6.609) 9.175 18.039 ( 1.679 -1.894 0.026) 2.531 18.267 ( 2.514 -3.522 -3.540) 5.591 18.569 ( -8.832 -5.317 8.053) 13.081 19.063 ( -10.393 -7.424 -3.441) 13.227 ======================= Grid point 137 (32/84) ======================= q-point: ( 0.45 0.09 0.17) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.46e-03 1.46e-03 1.46e-03 1.46e-03 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 5.87e-04 5.87e-04 Number of triplets: 363 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.698 ( 12.319 5.543 1.452) 13.586 2.814 ( 9.696 5.519 1.157) 11.216 2.899 ( 7.592 5.495 4.219) 10.278 3.232 ( -14.946 1.407 0.735) 15.030 3.625 ( 8.905 4.098 -2.957) 10.239 3.694 ( 1.895 4.939 -3.349) 6.261 3.771 ( 3.404 0.780 -0.204) 3.498 3.920 ( -7.119 -3.336 -2.073) 8.130 4.022 ( 5.552 -2.045 4.265) 7.294 4.053 ( 0.773 -1.197 4.761) 4.969 5.316 ( 7.062 -8.751 4.789) 12.222 5.402 ( -1.401 -6.636 3.926) 7.837 6.154 ( -0.389 -0.422 -2.356) 2.425 6.185 ( -3.981 -0.124 -3.702) 5.438 6.532 ( -2.683 -9.413 0.784) 9.819 6.571 ( -6.338 -7.753 0.877) 10.053 7.412 ( 2.433 -3.165 -2.745) 4.845 7.455 ( -1.440 -3.912 -4.690) 6.275 7.742 ( 7.184 2.690 -4.205) 8.747 7.929 ( -6.044 0.131 -2.764) 6.647 8.018 ( 4.961 -3.889 6.160) 8.814 8.128 ( -0.037 -6.505 3.028) 7.175 8.245 ( 3.986 -1.107 -0.985) 4.253 8.366 ( -8.844 2.037 1.194) 9.154 8.438 ( -8.474 -8.558 6.696) 13.780 8.467 ( -7.193 1.025 0.387) 7.276 8.980 ( 15.280 10.104 2.715) 18.518 9.234 ( 1.171 4.406 -6.580) 8.005 9.302 ( -9.984 4.857 0.525) 11.115 9.314 ( -4.419 9.306 -4.263) 11.149 9.444 ( 9.530 -1.255 2.369) 9.900 9.687 ( -12.417 -1.821 2.593) 12.815 10.228 ( 3.630 0.510 -0.982) 3.795 10.274 ( -0.981 1.314 0.036) 1.640 10.627 ( 4.340 -1.653 1.402) 4.851 10.707 ( -3.596 0.636 1.690) 4.024 11.897 ( 5.994 6.106 -2.811) 9.006 12.006 ( -4.882 4.247 0.306) 6.478 12.332 ( 13.005 -4.001 -12.362) 18.384 12.577 ( -11.184 -2.025 -9.239) 14.648 13.078 ( 12.482 -1.745 10.814) 16.607 13.343 ( -14.085 -1.346 5.990) 15.365 13.890 ( 7.852 7.035 -3.802) 11.207 14.048 ( -7.749 7.551 -4.545) 11.735 14.780 ( 5.762 -3.876 9.934) 12.120 14.854 ( -1.474 -1.078 10.604) 10.760 16.677 ( 2.581 1.170 -1.277) 3.108 16.735 ( -3.173 4.210 -1.494) 5.480 17.809 ( 8.311 -1.172 -5.460) 10.013 17.961 ( -5.613 -2.728 -9.054) 10.997 18.089 ( 3.778 -2.191 2.968) 5.280 18.194 ( -6.911 -1.645 1.925) 7.360 18.619 ( 10.232 -8.217 2.738) 13.406 18.844 ( -11.531 -8.189 -1.626) 14.236 ======================= Grid point 145 (33/84) ======================= q-point: ( 0.18 0.18 0.17) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.46e-03 1.46e-03 1.46e-03 1.46e-03 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 5.87e-04 5.87e-04 Number of triplets: 198 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.530 ( 16.974 16.974 9.842) 25.944 1.790 ( 17.221 17.221 15.067) 28.637 2.735 ( 8.310 8.310 -10.915) 16.039 2.922 ( 24.633 24.633 8.627) 35.889 2.963 ( 16.760 16.760 2.037) 23.789 3.082 ( 11.338 11.338 -12.065) 20.067 3.366 ( 8.366 8.366 -4.532) 12.669 3.712 ( -1.281 -1.281 1.743) 2.514 4.479 ( -6.144 -6.144 5.108) 10.079 4.492 ( -7.571 -7.571 3.016) 11.124 4.732 ( -2.292 -2.292 5.355) 6.260 5.287 ( 2.149 2.149 -1.176) 3.258 6.189 ( -0.039 -0.039 1.475) 1.476 6.593 ( -5.308 -5.308 -5.523) 9.319 6.955 ( -13.568 -13.568 -1.494) 19.246 7.031 ( -7.476 -7.476 -1.054) 10.625 7.228 ( 0.839 0.839 2.705) 2.954 7.245 ( 0.094 0.094 -4.071) 4.073 7.593 ( 1.424 1.424 -0.598) 2.101 7.730 ( 3.072 3.072 0.743) 4.408 7.881 ( -14.034 -14.034 -4.690) 20.394 8.253 ( 10.043 10.043 7.092) 15.876 8.349 ( -5.522 -5.522 2.592) 8.228 8.548 ( -2.970 -2.970 0.588) 4.241 8.698 ( -14.986 -14.986 13.223) 24.980 9.070 ( -7.973 -7.973 -2.089) 11.467 9.126 ( 1.137 1.137 -8.602) 8.751 9.321 ( 2.299 2.299 -2.654) 4.197 9.423 ( -0.404 -0.404 -2.197) 2.270 9.718 ( 4.762 4.762 -3.537) 7.607 9.754 ( 3.451 3.451 -1.467) 5.096 9.884 ( -8.971 -8.971 -10.597) 16.530 10.202 ( 1.269 1.269 0.221) 1.809 10.246 ( -0.689 -0.689 -0.187) 0.991 10.358 ( 7.855 7.855 15.666) 19.205 10.789 ( -1.746 -1.746 1.496) 2.886 11.387 ( 3.412 3.412 -18.949) 19.554 11.642 ( 8.998 8.998 -9.403) 15.822 12.326 ( -0.968 -0.968 19.353) 19.401 12.417 ( -2.866 -2.866 6.611) 7.754 13.053 ( 1.263 1.263 1.460) 2.307 13.490 ( 4.854 4.854 -3.359) 7.642 14.105 ( -6.697 -6.697 -6.325) 11.389 14.240 ( 2.360 2.360 3.041) 4.515 14.704 ( 4.513 4.513 11.501) 13.153 14.860 ( -3.076 -3.076 1.058) 4.477 16.462 ( 0.727 0.727 1.680) 1.970 17.079 ( 3.688 3.688 -2.764) 5.903 17.383 ( 3.601 3.601 -8.025) 9.505 17.587 ( 4.153 4.153 2.171) 6.262 17.970 ( -0.658 -0.658 1.361) 1.649 18.209 ( -1.585 -1.585 -1.937) 2.963 18.942 ( -11.736 -11.736 1.978) 16.715 19.272 ( -8.587 -8.587 -3.091) 12.531 ======================= Grid point 146 (34/84) ======================= q-point: ( 0.27 0.18 0.17) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.46e-03 1.46e-03 1.46e-03 1.46e-03 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 5.87e-04 5.87e-04 Number of triplets: 363 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.955 ( 24.124 7.682 6.661) 26.179 2.164 ( 19.891 12.345 11.998) 26.306 2.915 ( 9.069 8.551 -8.669) 15.183 3.227 ( 10.737 11.866 -5.774) 17.013 3.324 ( 13.265 10.010 -6.229) 17.747 3.423 ( 21.512 12.461 4.163) 25.206 3.552 ( 9.960 8.462 -3.263) 13.471 3.720 ( 2.894 -0.179 6.736) 7.334 4.197 ( -15.650 -0.675 4.193) 16.216 4.371 ( -9.528 -9.585 1.684) 13.620 4.791 ( 6.895 -6.232 6.329) 11.244 5.303 ( -0.404 -2.462 0.236) 2.506 6.184 ( -0.594 -0.388 -0.039) 0.711 6.460 ( -7.867 -2.710 -5.154) 9.788 6.658 ( -15.084 -15.581 -0.662) 21.696 6.842 ( -11.425 -9.046 0.323) 14.576 7.267 ( 1.945 -1.586 -2.924) 3.853 7.289 ( 4.757 -4.265 1.463) 6.554 7.583 ( -3.691 -0.809 -0.709) 3.844 7.664 ( -3.676 -7.404 -3.597) 9.015 7.855 ( 7.333 -0.074 -0.008) 7.333 8.168 ( -9.082 -5.420 3.924) 11.281 8.310 ( -3.436 -9.183 -1.364) 9.900 8.469 ( -7.985 -14.615 9.189) 19.022 8.727 ( 13.710 15.461 10.444) 23.154 8.876 ( -8.555 -5.044 -1.115) 9.994 9.174 ( 2.123 5.488 -8.700) 10.503 9.231 ( -9.049 12.890 -3.413) 16.115 9.320 ( -8.202 7.287 -1.665) 11.097 9.644 ( -12.298 -16.169 -6.672) 21.382 9.738 ( -2.020 10.911 -3.403) 11.606 9.894 ( 7.915 -3.088 1.561) 8.638 10.253 ( 2.960 1.880 -0.866) 3.612 10.290 ( 4.273 -3.340 0.718) 5.471 10.400 ( -3.328 13.186 12.793) 18.671 10.779 ( 0.009 -1.431 1.937) 2.408 11.557 ( 12.976 -6.934 -17.054) 22.523 11.808 ( 7.604 9.569 -9.071) 15.221 12.262 ( -3.865 -1.122 8.663) 9.552 12.475 ( 6.801 -3.840 7.191) 10.617 13.016 ( -4.809 1.818 1.880) 5.474 13.578 ( 2.631 2.256 -4.669) 5.815 13.955 ( -6.391 -2.513 -4.687) 8.314 14.349 ( 7.586 -3.344 4.531) 9.448 14.673 ( -7.520 12.114 0.411) 14.265 14.839 ( 1.845 3.907 12.597) 13.317 16.515 ( 3.858 -2.418 1.379) 4.758 17.071 ( -3.647 10.214 -2.451) 11.119 17.512 ( 7.724 -1.760 -6.737) 10.399 17.694 ( 7.028 -4.485 0.213) 8.340 17.965 ( 0.329 -2.342 1.261) 2.680 18.179 ( -1.262 -2.842 -1.627) 3.509 18.684 ( -13.668 -9.690 2.786) 16.984 19.082 ( -10.459 -10.575 -3.455) 15.270 ======================= Grid point 147 (35/84) ======================= q-point: ( 0.36 0.18 0.17) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.46e-03 1.46e-03 1.46e-03 1.46e-03 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 5.87e-04 5.87e-04 Number of triplets: 363 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.432 ( 22.720 5.090 3.611) 23.562 2.566 ( 20.114 8.443 9.002) 23.598 3.057 ( 4.276 10.393 -4.427) 12.079 3.368 ( 3.067 1.662 -9.773) 10.377 3.550 ( 8.989 9.634 -0.620) 13.191 3.741 ( 8.634 7.829 -1.872) 11.804 3.768 ( 11.050 4.692 1.107) 12.056 3.822 ( 4.902 -1.048 5.605) 7.520 3.911 ( -8.931 0.358 4.808) 10.149 4.159 ( -10.724 -5.433 1.444) 12.108 4.953 ( 8.604 -9.224 5.516) 13.768 5.278 ( -2.027 -7.562 1.840) 8.042 6.163 ( -1.461 -0.762 -1.605) 2.300 6.293 ( -8.401 -2.759 -5.047) 10.182 6.398 ( -9.947 -15.539 0.318) 18.453 6.594 ( -12.714 -10.005 1.679) 16.266 7.305 ( 1.615 -4.042 -2.226) 4.890 7.387 ( 2.525 -5.319 -2.069) 6.240 7.513 ( 1.345 -8.570 2.107) 8.927 7.701 ( 4.933 -0.491 -0.681) 5.004 8.006 ( 5.041 -0.994 1.513) 5.356 8.012 ( -4.681 -9.732 2.477) 11.080 8.243 ( -2.219 -2.598 -2.252) 4.092 8.368 ( -3.129 -13.094 4.658) 14.246 8.585 ( -12.336 -2.352 -0.972) 12.596 8.951 ( -15.333 18.672 -3.299) 24.385 9.063 ( 3.868 16.772 3.333) 17.532 9.216 ( 5.153 3.687 4.026) 7.507 9.239 ( 1.575 -0.233 -8.729) 8.873 9.447 ( -4.886 -5.637 -2.223) 7.784 9.664 ( -4.865 12.996 -4.043) 14.454 10.028 ( 3.865 0.135 1.720) 4.232 10.247 ( -7.886 15.276 11.170) 20.501 10.292 ( 0.409 0.417 1.579) 1.683 10.422 ( 6.679 -7.359 0.534) 9.953 10.759 ( -2.404 -1.787 1.877) 3.535 11.851 ( 14.941 -8.258 -14.427) 22.351 11.949 ( 7.214 8.469 -7.873) 13.629 12.195 ( -2.774 2.189 0.879) 3.641 12.617 ( 4.278 -6.899 -0.493) 8.133 12.903 ( -3.502 0.112 6.631) 7.500 13.509 ( -9.604 -6.058 -1.047) 11.403 13.945 ( 5.524 9.674 -3.319) 11.624 14.485 ( -5.347 11.804 1.065) 13.002 14.530 ( 4.772 1.397 4.105) 6.448 14.859 ( -0.524 -0.131 12.355) 12.367 16.604 ( 4.984 -1.330 0.572) 5.191 16.967 ( -6.206 9.270 -1.473) 11.253 17.651 ( 6.399 -0.430 -4.456) 7.809 17.846 ( 6.456 -8.892 -5.974) 12.508 17.984 ( 1.345 -3.426 0.957) 3.803 18.177 ( 1.647 -5.121 -1.379) 5.553 18.426 ( -11.003 -8.603 5.675) 15.076 18.860 ( -11.782 -12.538 -3.042) 17.472 ======================= Grid point 148 (36/84) ======================= q-point: ( 0.45 0.18 0.17) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.46e-03 1.46e-03 1.46e-03 1.46e-03 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 5.87e-04 5.87e-04 Number of triplets: 363 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.825 ( 16.010 6.376 1.058) 17.265 2.938 ( 15.344 6.818 4.438) 17.367 3.061 ( -2.750 9.481 0.716) 9.898 3.277 ( -12.621 3.142 1.507) 13.094 3.677 ( 5.594 -0.826 -5.062) 7.590 3.785 ( -1.151 0.298 -3.320) 3.526 3.839 ( 1.237 3.919 0.186) 4.114 3.877 ( -0.098 5.556 -1.498) 5.756 3.978 ( 4.228 -1.749 4.771) 6.611 4.018 ( -1.802 -1.695 5.291) 5.841 5.111 ( 6.937 -10.903 4.452) 13.668 5.220 ( -4.020 -10.691 3.196) 11.860 6.134 ( -0.869 -2.774 -3.606) 4.632 6.161 ( -4.058 -4.022 -4.941) 7.553 6.291 ( -0.513 -12.064 2.010) 12.241 6.374 ( -8.418 -10.899 2.501) 13.997 7.333 ( 1.399 -5.009 -1.785) 5.498 7.367 ( -2.062 -4.520 -2.382) 5.510 7.658 ( 9.870 -12.461 2.566) 16.102 7.794 ( 0.627 -7.480 -0.758) 7.544 7.927 ( -1.054 -8.616 4.599) 9.823 8.007 ( -5.180 -6.286 3.363) 8.812 8.294 ( 2.575 2.660 -1.515) 4.000 8.340 ( 1.975 2.421 -2.704) 4.132 8.419 ( -0.445 2.586 -0.253) 2.636 8.639 ( -15.171 15.491 -3.715) 21.998 9.040 ( 1.018 -0.948 -2.789) 3.117 9.130 ( -6.881 -11.821 -5.290) 14.665 9.437 ( 6.198 10.513 -2.748) 12.509 9.539 ( 0.184 14.031 -1.569) 14.119 9.597 ( 10.713 14.715 5.426) 18.993 9.906 ( -14.214 17.517 6.823) 23.567 10.215 ( 3.280 -1.340 6.075) 7.033 10.274 ( -2.132 -1.229 3.446) 4.234 10.560 ( 6.818 -5.370 0.729) 8.710 10.682 ( -5.180 -3.330 1.305) 6.295 12.033 ( 4.880 5.609 -7.635) 10.657 12.099 ( -0.409 4.177 -5.223) 6.700 12.233 ( 12.566 -4.618 -10.021) 16.723 12.507 ( -12.438 -5.147 -10.187) 16.882 13.013 ( 11.691 -4.869 10.926) 16.726 13.270 ( -13.205 -6.163 5.648) 15.629 14.106 ( 9.480 14.528 -3.166) 17.633 14.300 ( -9.865 17.461 -2.418) 20.201 14.689 ( 7.567 -4.921 8.408) 12.335 14.810 ( -4.406 -3.213 10.443) 11.781 16.712 ( 5.949 1.917 -0.128) 6.251 16.838 ( -6.573 5.861 -0.712) 8.836 17.778 ( 6.378 -1.888 -6.251) 9.127 17.882 ( -2.970 -5.164 -9.180) 10.943 18.030 ( 4.117 -3.687 3.485) 6.534 18.144 ( -6.611 -3.425 2.134) 7.745 18.394 ( 8.800 -13.630 2.726) 16.451 18.619 ( -12.263 -13.866 -1.505) 18.572 ======================= Grid point 157 (37/84) ======================= q-point: ( 0.27 0.27 0.17) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.46e-03 1.46e-03 1.46e-03 1.46e-03 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 5.87e-04 5.87e-04 Number of triplets: 198 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.190 ( 15.708 15.708 6.227) 23.071 2.441 ( 15.132 15.132 10.247) 23.726 3.093 ( 9.267 9.267 -9.141) 15.979 3.352 ( 3.418 3.418 -10.341) 11.415 3.608 ( 14.173 14.173 -0.738) 20.057 3.664 ( 9.410 9.410 3.410) 13.737 3.723 ( 1.555 1.555 5.563) 5.982 3.751 ( 11.574 11.574 -2.121) 16.506 4.089 ( -10.689 -10.689 2.061) 15.257 4.199 ( -6.966 -6.966 4.720) 10.924 4.733 ( 0.933 0.933 6.073) 6.215 5.221 ( -5.331 -5.331 0.403) 7.550 6.172 ( -0.875 -0.875 -1.088) 1.648 6.318 ( -17.476 -17.476 -0.858) 24.730 6.381 ( -5.354 -5.354 -4.224) 8.670 6.628 ( -12.117 -12.117 1.745) 17.224 7.234 ( -1.735 -1.735 -2.897) 3.796 7.238 ( -0.546 -0.546 3.323) 3.412 7.478 ( -5.877 -5.877 -2.307) 8.626 7.647 ( 1.269 1.269 -1.015) 2.062 7.922 ( 4.579 4.579 -0.320) 6.484 7.985 ( -10.243 -10.243 5.650) 15.549 8.183 ( -2.759 -2.759 2.353) 4.556 8.266 ( -5.236 -5.236 -0.988) 7.470 8.713 ( -9.299 -9.299 -1.085) 13.196 9.097 ( 11.955 11.955 6.483) 18.108 9.194 ( 1.329 1.329 -6.674) 6.934 9.370 ( -0.407 -0.407 -3.756) 3.800 9.430 ( -0.286 -0.286 -1.685) 1.733 9.452 ( 1.675 1.675 -3.305) 4.066 9.847 ( 1.170 1.170 7.573) 7.752 9.905 ( 4.435 4.435 -3.967) 7.421 10.195 ( -1.480 -1.480 -0.798) 2.240 10.291 ( 0.413 0.413 1.471) 1.583 10.634 ( 5.877 5.877 16.134) 18.149 10.743 ( -1.990 -1.990 0.977) 2.979 11.497 ( 2.674 2.674 -19.741) 20.100 11.980 ( 7.633 7.633 -9.892) 14.641 12.247 ( -0.544 -0.544 2.367) 2.489 12.438 ( 0.437 0.437 4.163) 4.209 12.989 ( -4.607 -4.607 3.596) 7.442 13.538 ( -6.730 -6.730 -1.915) 9.709 13.991 ( 6.792 6.792 -4.186) 10.477 14.343 ( 2.679 2.679 3.718) 5.309 14.819 ( 2.305 2.305 7.850) 8.500 14.915 ( 3.134 3.134 4.902) 6.609 16.497 ( 0.971 0.971 2.342) 2.715 17.248 ( 4.642 4.642 -3.595) 7.484 17.460 ( -0.666 -0.666 -6.222) 6.293 17.652 ( 0.393 0.393 0.442) 0.710 17.923 ( -1.523 -1.523 2.014) 2.949 18.121 ( -2.865 -2.865 -1.744) 4.410 18.468 ( -11.538 -11.538 1.869) 16.424 18.848 ( -12.644 -12.644 -2.818) 18.103 ======================= Grid point 158 (38/84) ======================= q-point: ( 0.36 0.27 0.17) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.46e-03 1.46e-03 1.46e-03 1.46e-03 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 5.87e-04 5.87e-04 Number of triplets: 363 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.554 ( 19.881 7.356 4.181) 21.607 2.754 ( 16.115 10.318 8.364) 20.883 3.254 ( 5.128 9.197 -6.469) 12.358 3.400 ( 1.883 1.423 -7.154) 7.533 3.668 ( -3.412 -0.411 4.063) 5.321 3.782 ( -2.043 -0.486 -2.339) 3.143 3.861 ( 3.550 -0.904 1.195) 3.854 3.896 ( 1.313 4.259 2.298) 5.014 3.987 ( 9.351 13.063 -1.405) 16.127 4.068 ( -4.749 -2.348 6.125) 8.098 4.806 ( 5.386 -4.801 5.297) 8.951 5.112 ( -5.296 -8.404 1.122) 9.996 6.006 ( -12.314 -18.919 -1.228) 22.606 6.140 ( -3.219 -3.197 -3.669) 5.834 6.255 ( -6.679 -4.763 -1.669) 8.371 6.387 ( -10.950 -9.373 2.900) 14.703 7.211 ( -0.402 -4.764 -1.901) 5.145 7.265 ( 2.809 -5.913 2.796) 7.119 7.378 ( -3.851 -5.795 -0.209) 6.961 7.681 ( 0.737 -1.554 -0.890) 1.936 7.779 ( -6.846 -12.398 5.488) 15.188 7.967 ( -3.028 -4.601 1.829) 5.804 8.176 ( 1.580 -5.066 1.800) 5.603 8.331 ( 11.691 11.547 -7.569) 18.091 8.510 ( -9.681 -5.561 -0.730) 11.188 9.010 ( -5.289 -9.955 -5.888) 12.717 9.267 ( -8.663 6.468 -2.899) 11.193 9.309 ( -12.949 15.080 -3.634) 20.206 9.485 ( 10.558 11.485 0.162) 15.601 9.590 ( 16.801 17.120 6.568) 24.870 9.903 ( -3.702 10.390 -4.512) 11.917 9.954 ( 7.365 -5.152 6.399) 11.033 10.256 ( 6.323 -8.218 0.551) 10.383 10.278 ( -1.486 -2.175 3.718) 4.556 10.582 ( -8.310 14.161 10.389) 19.430 10.703 ( -3.990 -2.592 4.489) 6.541 11.677 ( 13.987 -7.713 -17.734) 23.867 12.112 ( 5.712 7.186 -9.647) 13.316 12.234 ( -0.993 1.079 -3.885) 4.152 12.476 ( 1.545 -6.544 -3.670) 7.660 12.866 ( -5.565 -3.942 9.095) 11.368 13.349 ( -11.366 -9.745 2.385) 15.160 14.192 ( 12.346 14.935 -3.499) 19.691 14.439 ( 6.396 -1.968 4.733) 8.197 14.808 ( -2.748 0.843 9.313) 9.747 14.905 ( -4.581 15.151 1.835) 15.934 16.566 ( 6.063 -2.442 2.239) 6.909 17.162 ( -9.598 9.888 -1.454) 13.857 17.588 ( 9.612 -9.823 -6.631) 15.260 17.689 ( 2.916 -2.446 -2.774) 4.709 17.914 ( 0.776 -3.257 2.681) 4.289 18.075 ( -1.137 -4.901 -1.328) 5.203 18.243 ( -10.703 -9.420 1.849) 14.377 18.588 ( -13.313 -14.189 -1.869) 19.546 ======================= Grid point 159 (39/84) ======================= q-point: ( 0.45 0.27 0.17) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.46e-03 1.46e-03 1.46e-03 1.46e-03 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 5.87e-04 5.87e-04 Number of triplets: 363 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.933 ( 17.110 4.211 1.238) 17.664 3.071 ( 14.472 6.186 5.619) 16.712 3.218 ( -7.516 5.381 -0.463) 9.255 3.363 ( -9.687 5.305 3.285) 11.523 3.609 ( 2.527 -5.242 -5.794) 8.212 3.703 ( -4.659 -4.574 -5.495) 8.533 3.857 ( 2.284 -4.529 4.817) 6.995 3.942 ( -4.762 -1.502 5.489) 7.421 4.063 ( 6.702 10.341 0.231) 12.325 4.128 ( 1.229 13.015 -0.186) 13.074 4.916 ( 5.233 -8.104 3.833) 10.380 5.013 ( -4.743 -9.356 2.187) 10.715 5.880 ( 0.353 -18.189 -1.809) 18.282 5.996 ( -9.392 -13.458 -3.618) 16.806 6.188 ( -0.048 -1.635 1.080) 1.960 6.233 ( -4.676 -2.909 1.216) 5.640 7.222 ( 1.568 -5.716 -1.433) 6.098 7.268 ( -2.711 -5.408 -1.239) 6.175 7.403 ( 6.525 -11.939 4.029) 14.190 7.564 ( -8.769 -13.608 3.694) 16.605 7.793 ( 4.203 -4.622 0.669) 6.283 7.883 ( -4.597 -5.479 0.363) 7.161 8.237 ( 4.449 -5.089 0.773) 6.803 8.344 ( -6.297 -4.238 -0.339) 7.598 8.644 ( 17.408 17.580 -6.501) 25.580 8.971 ( 0.778 -1.468 -3.641) 4.002 8.998 ( -16.332 18.005 -4.886) 24.795 9.082 ( -8.585 5.018 -2.269) 10.200 9.650 ( 7.607 10.528 -3.596) 13.478 9.793 ( -6.606 11.589 -4.229) 13.994 9.959 ( 17.091 18.778 7.540) 26.487 10.084 ( 4.607 -2.583 3.888) 6.559 10.231 ( -2.438 -2.387 6.683) 7.504 10.333 ( -9.753 10.567 9.071) 17.002 10.434 ( 4.849 -2.602 3.434) 6.487 10.582 ( -7.442 -5.910 3.056) 9.982 11.981 ( 14.727 -8.853 -15.739) 23.302 12.175 ( -3.557 0.794 -11.071) 11.656 12.231 ( 4.566 3.356 -7.455) 9.364 12.389 ( -9.686 -5.217 -9.573) 14.584 12.892 ( 8.260 -6.962 12.790) 16.741 13.110 ( -12.214 -9.489 7.477) 17.179 14.451 ( 12.889 19.034 -2.395) 23.112 14.569 ( 5.081 -2.155 5.075) 7.498 14.720 ( -5.809 8.151 5.034) 11.204 14.757 ( -8.298 9.759 4.836) 13.692 16.730 ( 10.046 -0.836 1.700) 10.223 16.947 ( -11.323 4.314 0.741) 12.140 17.732 ( 3.929 -3.922 -7.714) 9.504 17.752 ( 2.226 -7.058 -7.503) 10.539 17.950 ( 3.021 -4.132 3.197) 6.035 18.056 ( -7.458 -6.049 2.397) 9.897 18.125 ( 6.796 -11.309 0.697) 13.212 18.329 ( -12.400 -14.136 -0.574) 18.813 ======================= Grid point 169 (40/84) ======================= q-point: ( 0.36 0.36 0.17) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.46e-03 1.46e-03 1.46e-03 1.46e-03 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 5.87e-04 5.87e-04 Number of triplets: 198 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.737 ( 11.213 11.213 4.038) 16.364 2.969 ( 11.131 11.131 6.747) 17.126 3.400 ( -1.431 -1.431 -3.514) 4.055 3.420 ( 5.824 5.824 -8.381) 11.750 3.599 ( -4.909 -4.909 4.831) 8.457 3.704 ( -6.397 -6.397 2.361) 9.349 3.762 ( -4.272 -4.272 -3.370) 6.917 4.001 ( -4.168 -4.168 8.252) 10.141 4.091 ( 11.093 11.093 -0.085) 15.689 4.268 ( 12.251 12.251 -1.843) 17.423 4.771 ( 0.789 0.789 4.702) 4.832 4.965 ( -6.166 -6.166 0.889) 8.766 5.658 ( -14.223 -14.223 -1.002) 20.140 5.970 ( -13.474 -13.474 -3.368) 19.350 6.180 ( -1.838 -1.838 1.298) 2.906 6.260 ( -4.416 -4.416 0.360) 6.256 7.137 ( -2.349 -2.349 -1.585) 3.681 7.182 ( -2.092 -2.092 3.786) 4.805 7.268 ( -5.176 -5.176 -0.842) 7.368 7.514 ( -11.793 -11.793 5.312) 17.504 7.694 ( 1.086 1.086 -0.664) 1.672 7.873 ( -4.266 -4.266 0.093) 6.034 8.121 ( -0.552 -0.552 1.217) 1.446 8.369 ( -7.563 -7.563 -0.408) 10.704 8.646 ( 18.164 18.164 -7.561) 26.777 8.926 ( 1.081 1.081 -3.431) 3.756 9.315 ( -1.975 -1.975 -3.002) 4.101 9.512 ( 1.135 1.135 -5.667) 5.890 9.655 ( 7.841 7.841 -2.896) 11.461 9.885 ( 1.682 1.682 8.811) 9.127 9.979 ( 18.275 18.275 7.382) 26.878 10.057 ( 3.035 3.035 -4.036) 5.891 10.138 ( -1.033 -1.033 0.345) 1.500 10.222 ( -2.794 -2.794 6.381) 7.506 10.567 ( -6.758 -6.758 2.044) 9.773 10.819 ( 3.435 3.435 16.764) 17.453 11.608 ( 2.626 2.626 -22.277) 22.585 12.206 ( -4.533 -4.533 -10.001) 11.879 12.232 ( 4.908 4.908 -10.408) 12.510 12.390 ( -1.979 -1.979 -7.952) 8.430 12.768 ( -4.542 -4.542 14.234) 15.617 13.134 ( -11.458 -11.458 6.324) 17.395 14.442 ( 2.144 2.144 4.414) 5.355 14.514 ( 15.856 15.856 -2.529) 22.566 14.761 ( -2.089 -2.089 9.466) 9.916 15.184 ( 8.728 8.728 0.041) 12.344 16.535 ( 0.856 0.856 3.108) 3.335 17.254 ( -9.642 -9.642 1.181) 13.686 17.427 ( 4.041 4.041 -4.480) 7.261 17.685 ( 0.369 0.369 -5.718) 5.742 17.866 ( -1.276 -1.276 2.989) 3.492 17.986 ( -4.098 -4.098 -2.648) 6.371 18.073 ( -7.034 -7.034 -0.402) 9.956 18.316 ( -12.756 -12.756 0.159) 18.040 ======================= Grid point 170 (41/84) ======================= q-point: ( 0.45 0.36 0.17) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.46e-03 1.46e-03 1.46e-03 1.46e-03 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 5.87e-04 5.87e-04 Number of triplets: 363 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.990 ( 13.630 1.960 2.279) 13.958 3.181 ( 7.061 4.351 3.150) 8.872 3.270 ( -6.819 0.026 1.929) 7.087 3.430 ( -10.818 -0.067 3.894) 11.498 3.533 ( 4.922 -0.250 -5.651) 7.498 3.633 ( -4.519 -2.529 -4.851) 7.096 3.744 ( 5.125 -5.673 4.023) 8.639 3.883 ( -7.260 -4.256 6.041) 10.359 4.305 ( 9.523 13.177 -0.097) 16.258 4.411 ( 0.643 14.367 -1.097) 14.423 4.805 ( 2.210 -2.973 2.981) 4.755 4.866 ( -3.954 -5.419 1.268) 6.827 5.521 ( 1.682 -16.907 -0.799) 17.009 5.690 ( -13.127 -16.132 -1.220) 20.834 6.163 ( 0.146 -1.106 0.331) 1.163 6.190 ( -2.565 -1.975 -0.061) 3.238 7.123 ( 0.915 -3.881 -1.539) 4.274 7.163 ( -2.222 -4.706 -0.067) 5.205 7.206 ( 1.682 -7.569 2.927) 8.288 7.312 ( -8.078 -10.924 4.389) 14.278 7.735 ( 2.733 -1.467 -0.162) 3.106 7.797 ( -3.468 -3.253 0.027) 4.755 8.148 ( 3.072 -3.223 0.517) 4.483 8.236 ( -5.611 -5.489 -0.081) 7.850 9.010 ( 14.821 14.352 -4.690) 21.157 9.026 ( 11.109 10.185 -4.015) 15.597 9.196 ( -8.738 5.271 -2.341) 10.470 9.346 ( -14.190 15.373 -5.167) 21.549 9.831 ( 8.772 5.933 -2.685) 10.926 9.963 ( -0.289 0.990 1.722) 2.008 10.021 ( 0.490 2.612 -0.409) 2.689 10.108 ( -3.860 -3.472 3.187) 6.091 10.221 ( 6.901 -7.419 1.639) 10.264 10.331 ( 2.811 2.138 6.572) 7.461 10.475 ( 5.939 6.837 7.204) 11.572 10.725 ( -11.328 14.914 13.357) 23.003 11.785 ( 13.123 -9.543 -19.934) 25.703 12.046 ( -11.460 -11.260 -16.825) 23.263 12.310 ( 3.098 3.607 -9.801) 10.893 12.360 ( -1.868 0.911 -8.944) 9.182 12.755 ( 4.180 -6.201 15.565) 17.268 12.911 ( -10.391 -9.950 10.888) 18.042 14.513 ( 4.636 -1.870 5.095) 7.138 14.608 ( -4.102 -3.055 5.481) 7.497 14.928 ( 15.926 21.429 0.490) 26.704 15.189 ( -8.042 21.378 0.007) 22.841 16.658 ( 11.660 -6.310 3.254) 13.651 16.954 ( -16.611 -5.495 3.013) 17.754 17.579 ( 7.246 -6.096 -5.982) 11.200 17.674 ( -2.221 -3.966 -7.491) 8.763 17.870 ( 1.455 -3.653 1.854) 4.347 17.912 ( -3.023 -5.129 -1.629) 6.173 17.997 ( 0.310 -3.900 0.487) 3.942 18.096 ( -8.878 -8.874 1.454) 12.637 ======================= Grid point 181 (42/84) ======================= q-point: ( 0.45 0.45 0.17) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.46e-03 1.46e-03 1.46e-03 1.46e-03 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 5.87e-04 5.87e-04 Number of triplets: 198 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 3.041 ( 3.824 3.824 2.382) 5.909 3.145 ( -5.948 -5.948 1.109) 8.485 3.326 ( 5.182 5.182 2.598) 7.776 3.410 ( -2.317 -2.317 -2.836) 4.333 3.540 ( 0.695 0.695 5.138) 5.231 3.584 ( -3.128 -3.128 1.707) 4.741 3.699 ( 2.207 2.207 -1.290) 3.378 3.783 ( -5.270 -5.270 2.336) 7.811 4.560 ( 11.237 11.237 0.077) 15.892 4.636 ( 5.711 5.711 -1.111) 8.153 4.780 ( -0.534 -0.534 2.198) 2.324 4.791 ( -2.295 -2.295 0.809) 3.344 5.275 ( -4.725 -4.725 -0.211) 6.686 5.387 ( -13.049 -13.049 -0.309) 18.457 6.146 ( -0.350 -0.350 0.080) 0.501 6.155 ( -1.251 -1.251 -0.068) 1.770 7.078 ( -0.529 -0.529 -1.493) 1.671 7.102 ( -2.483 -2.483 -1.451) 3.799 7.104 ( -1.306 -1.306 4.157) 4.549 7.148 ( -5.301 -5.301 4.032) 8.513 7.726 ( 0.441 0.441 0.126) 0.637 7.748 ( -1.751 -1.751 0.215) 2.486 8.118 ( 0.115 0.115 0.152) 0.222 8.149 ( -3.023 -3.023 -0.056) 4.275 9.157 ( 6.836 6.836 -2.278) 9.932 9.246 ( -1.095 -1.095 -2.696) 3.110 9.357 ( 14.896 14.896 -5.720) 21.829 9.540 ( 0.312 0.312 -7.033) 7.047 9.831 ( 0.954 0.954 7.802) 7.918 9.939 ( -5.827 -5.827 5.588) 9.956 10.059 ( 3.164 3.164 -2.688) 5.220 10.104 ( -0.566 -0.566 0.330) 0.866 10.139 ( 1.071 1.071 -3.970) 4.249 10.213 ( -6.597 -6.597 2.155) 9.576 10.760 ( 13.829 13.829 12.944) 23.452 10.909 ( 1.113 1.113 17.185) 17.256 11.672 ( 0.385 0.385 -25.319) 25.325 11.808 ( -11.243 -11.243 -21.051) 26.381 12.364 ( 1.682 1.682 -10.736) 10.997 12.376 ( 0.344 0.344 -10.209) 10.221 12.678 ( -0.723 -0.723 16.686) 16.717 12.740 ( -6.559 -6.559 14.497) 17.211 14.503 ( 0.824 0.824 4.865) 5.002 14.541 ( -2.904 -2.904 5.270) 6.681 15.337 ( 17.196 17.196 -0.003) 24.319 15.487 ( 4.947 4.947 0.062) 6.997 16.560 ( 0.343 0.343 3.649) 3.681 16.731 ( -13.914 -13.914 3.806) 20.042 17.545 ( 1.628 1.628 -5.071) 5.569 17.598 ( -3.320 -3.320 -6.314) 7.868 17.831 ( -0.258 -0.258 -1.111) 1.169 17.850 ( -1.942 -1.942 -1.686) 3.222 17.947 ( -0.875 -0.875 1.082) 1.644 17.973 ( -3.642 -3.642 1.751) 5.440 ======================= Grid point 242 (43/84) ======================= q-point: ( 0.00 0.00 0.33) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.46e-03 1.46e-03 1.46e-03 1.46e-03 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 5.87e-04 5.87e-04 Number of triplets: 84 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.082 ( -0.000 0.000 27.575) 27.575 1.082 ( 0.000 -0.000 27.575) 27.575 2.031 ( 0.000 0.000 -21.099) 21.099 2.031 ( 0.000 -0.000 -21.099) 21.099 2.040 ( 0.000 0.000 49.318) 49.318 2.278 ( 0.000 0.000 12.186) 12.186 2.791 ( 0.000 0.000 -12.642) 12.642 3.543 ( 0.000 0.000 -27.540) 27.540 4.769 ( -0.000 0.000 9.993) 9.993 4.769 ( -0.000 -0.000 9.993) 9.993 5.061 ( 0.000 0.000 -3.838) 3.838 5.061 ( 0.000 0.000 -3.838) 3.838 6.330 ( -0.000 -0.000 10.398) 10.398 6.739 ( 0.000 0.000 -9.371) 9.371 7.068 ( 0.000 0.000 -3.767) 3.767 7.068 ( 0.000 0.000 -3.767) 3.767 7.302 ( 0.000 0.000 2.862) 2.862 7.302 ( 0.000 0.000 2.862) 2.862 7.480 ( 0.000 0.000 -3.373) 3.373 7.480 ( 0.000 0.000 -3.373) 3.373 7.709 ( 0.000 0.000 18.799) 18.799 8.520 ( 0.000 0.000 -19.061) 19.061 8.674 ( 0.000 0.000 0.830) 0.830 8.674 ( -0.000 -0.000 0.830) 0.830 9.092 ( 0.000 -0.000 -5.285) 5.285 9.092 ( -0.000 0.000 -5.285) 5.285 9.414 ( -0.000 0.000 0.849) 0.849 9.414 ( 0.000 -0.000 0.849) 0.849 9.476 ( -0.000 -0.000 3.494) 3.494 9.609 ( 0.000 0.000 -2.925) 2.925 9.784 ( 0.000 0.000 11.652) 11.652 10.198 ( 0.000 0.000 19.582) 19.582 10.198 ( 0.000 -0.000 19.582) 19.582 10.224 ( 0.000 0.000 4.907) 4.907 10.337 ( 0.000 0.000 -4.203) 4.203 10.483 ( 0.000 0.000 -20.886) 20.886 10.907 ( 0.000 0.000 -15.709) 15.709 10.907 ( -0.000 0.000 -15.709) 15.709 12.320 ( 0.000 0.000 13.689) 13.689 12.732 ( 0.000 0.000 -8.816) 8.816 13.470 ( 0.000 0.000 8.547) 8.547 13.831 ( 0.000 0.000 -10.779) 10.779 14.186 ( 0.000 0.000 2.335) 2.335 14.186 ( 0.000 0.000 2.335) 2.335 14.991 ( 0.000 0.000 17.945) 17.945 15.558 ( -0.000 -0.000 -10.726) 10.726 16.461 ( 0.000 0.000 1.433) 1.433 16.461 ( 0.000 0.000 1.433) 1.433 16.881 ( 0.000 0.000 -2.319) 2.319 16.881 ( 0.000 0.000 -2.319) 2.319 18.016 ( -0.000 -0.000 3.140) 3.140 18.183 ( 0.000 0.000 -5.028) 5.028 19.581 ( -0.000 -0.000 4.316) 4.316 19.734 ( 0.000 0.000 -3.149) 3.149 ======================= Grid point 243 (44/84) ======================= q-point: ( 0.09 0.00 0.33) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.46e-03 1.46e-03 1.46e-03 1.46e-03 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 5.87e-04 5.87e-04 Number of triplets: 204 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.257 ( 16.074 0.000 22.981) 28.045 1.287 ( 17.886 0.000 23.876) 29.833 2.106 ( 7.342 0.000 -19.666) 20.992 2.164 ( 12.535 0.000 -20.394) 23.938 2.205 ( 15.516 0.000 42.095) 44.864 2.401 ( 12.512 0.000 11.597) 17.060 2.858 ( 6.489 0.000 -11.686) 13.366 3.551 ( 1.017 0.000 -23.892) 23.913 4.734 ( -4.369 0.000 9.450) 10.411 4.822 ( 4.838 0.000 9.943) 11.057 5.002 ( -5.647 0.000 -4.030) 6.937 5.077 ( 2.347 0.000 -3.065) 3.860 6.312 ( -1.818 0.000 8.847) 9.031 6.681 ( -5.502 0.000 -9.376) 10.871 7.067 ( -0.196 0.000 -4.125) 4.130 7.119 ( 2.873 0.000 -7.373) 7.912 7.291 ( -1.216 0.000 3.199) 3.422 7.351 ( 2.492 0.000 2.123) 3.274 7.517 ( 5.746 0.000 1.162) 5.863 7.622 ( 11.045 0.000 -3.440) 11.568 7.756 ( 4.376 0.000 15.422) 16.031 8.463 ( -2.441 0.000 -16.135) 16.319 8.665 ( -1.775 0.000 2.261) 2.875 8.780 ( 3.904 0.000 -3.394) 5.173 8.959 ( -10.438 0.000 -4.648) 11.426 8.992 ( -6.194 0.000 -8.044) 10.152 9.344 ( -4.947 0.000 1.335) 5.124 9.364 ( -4.072 0.000 -0.078) 4.073 9.433 ( -5.727 0.000 1.261) 5.864 9.533 ( -7.806 0.000 -2.760) 8.279 9.848 ( 1.744 0.000 10.668) 10.810 10.037 ( -5.366 0.000 12.731) 13.816 10.069 ( -5.659 0.000 10.579) 11.998 10.309 ( -2.907 0.000 -4.708) 5.533 10.370 ( 6.907 0.000 9.537) 11.775 10.748 ( 18.918 0.000 -12.090) 22.451 10.878 ( -2.527 0.000 -13.858) 14.086 10.988 ( 7.603 0.000 -13.714) 15.681 12.401 ( 7.604 0.000 12.373) 14.523 12.770 ( 3.474 0.000 -7.734) 8.479 13.434 ( -3.135 0.000 5.877) 6.661 13.566 ( -22.030 0.000 3.034) 22.238 14.268 ( 7.299 0.000 2.936) 7.867 14.311 ( 6.741 0.000 -0.055) 6.742 14.660 ( -18.296 0.000 20.004) 27.109 15.221 ( -25.954 0.000 -9.267) 27.559 16.625 ( 7.349 0.000 1.600) 7.521 16.710 ( 8.583 0.000 -2.935) 9.070 16.979 ( 14.425 0.000 -4.094) 14.995 17.011 ( 14.834 0.000 -3.498) 15.240 18.019 ( 0.364 0.000 3.069) 3.091 18.181 ( -0.128 0.000 -4.840) 4.842 19.493 ( -8.483 0.000 4.000) 9.379 19.625 ( -9.364 0.000 -2.062) 9.588 ======================= Grid point 244 (45/84) ======================= q-point: ( 0.18 0.00 0.33) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.46e-03 1.46e-03 1.46e-03 1.46e-03 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 5.87e-04 5.87e-04 Number of triplets: 204 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.649 ( 21.863 0.000 15.911) 27.040 1.693 ( 21.622 0.000 20.083) 29.510 2.303 ( 11.684 0.000 -15.904) 19.734 2.478 ( 17.624 0.000 -19.536) 26.311 2.567 ( 19.042 0.000 20.467) 27.956 2.790 ( 25.936 0.000 16.228) 30.594 3.033 ( 10.540 0.000 -9.643) 14.286 3.603 ( 4.803 0.000 -14.259) 15.046 4.576 ( -11.317 0.000 8.182) 13.966 4.810 ( -10.606 0.000 -2.342) 10.861 4.979 ( 7.838 0.000 7.713) 10.996 5.168 ( 6.500 0.000 -0.987) 6.575 6.261 ( -3.094 0.000 4.985) 5.867 6.536 ( -8.638 0.000 -9.099) 12.547 7.055 ( -1.364 0.000 -3.245) 3.520 7.130 ( -2.865 0.000 -6.218) 6.846 7.261 ( -0.814 0.000 1.520) 1.724 7.334 ( -3.087 0.000 -0.501) 3.128 7.742 ( 14.931 0.000 8.147) 17.009 7.799 ( 6.524 0.000 2.749) 7.079 7.867 ( 6.633 0.000 8.322) 10.642 8.444 ( -1.956 0.000 -14.393) 14.525 8.504 ( -14.755 0.000 1.919) 14.880 8.614 ( -12.722 0.000 -3.655) 13.237 8.859 ( 1.840 0.000 -2.099) 2.792 8.959 ( -6.480 0.000 -2.853) 7.081 9.246 ( -5.730 0.000 -1.495) 5.922 9.267 ( -6.336 0.000 -1.531) 6.518 9.317 ( -12.074 0.000 -1.406) 12.156 9.372 ( 5.465 0.000 -10.092) 11.477 9.717 ( -10.835 0.000 14.190) 17.853 9.996 ( -3.525 0.000 8.529) 9.229 10.081 ( 5.168 0.000 6.004) 7.922 10.227 ( -4.972 0.000 -7.278) 8.814 10.493 ( 5.550 0.000 7.077) 8.994 10.820 ( -2.577 0.000 -8.491) 8.873 11.139 ( 19.411 0.000 -11.384) 22.503 11.181 ( 11.127 0.000 -9.461) 14.606 12.590 ( 10.278 0.000 9.382) 13.916 12.844 ( 2.984 0.000 -4.689) 5.558 13.088 ( -23.275 0.000 18.150) 29.515 13.369 ( -2.654 0.000 -0.867) 2.792 14.245 ( -8.643 0.000 2.908) 9.119 14.381 ( -2.212 0.000 -1.303) 2.567 14.624 ( 8.734 0.000 8.163) 11.955 14.762 ( -12.874 0.000 -0.697) 12.893 16.681 ( 0.204 0.000 0.461) 0.504 16.736 ( -1.753 0.000 -2.118) 2.749 17.307 ( 13.981 0.000 -2.715) 14.242 17.381 ( 19.001 0.000 -4.614) 19.554 18.031 ( 0.899 0.000 2.922) 3.057 18.180 ( 0.094 0.000 -4.307) 4.308 19.267 ( -13.458 0.000 4.087) 14.065 19.421 ( -10.296 0.000 -3.497) 10.874 ======================= Grid point 245 (46/84) ======================= q-point: ( 0.27 0.00 0.33) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.46e-03 1.46e-03 1.46e-03 1.46e-03 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 5.87e-04 5.87e-04 Number of triplets: 204 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.081 ( 20.759 0.000 10.635) 23.325 2.124 ( 21.429 0.000 16.357) 26.958 2.539 ( 11.299 0.000 -10.276) 15.273 2.815 ( 15.501 0.000 -18.525) 24.155 2.950 ( 19.217 0.000 7.681) 20.695 3.254 ( 11.204 0.000 -7.498) 13.481 3.345 ( 27.763 0.000 12.870) 30.601 3.756 ( 10.374 0.000 -3.379) 10.910 4.304 ( -15.413 0.000 7.836) 17.290 4.546 ( -15.176 0.000 -3.935) 15.678 5.169 ( 10.490 0.000 8.338) 13.400 5.315 ( 7.805 0.000 0.939) 7.861 6.197 ( -3.164 0.000 0.667) 3.233 6.355 ( -9.020 0.000 -7.931) 12.011 6.980 ( -6.858 0.000 -1.516) 7.023 6.993 ( -9.835 0.000 -0.772) 9.865 7.277 ( 1.939 0.000 -2.912) 3.499 7.287 ( -0.431 0.000 -1.719) 1.772 7.923 ( 6.466 0.000 6.251) 8.993 7.979 ( 4.755 0.000 5.875) 7.559 8.075 ( 14.788 0.000 2.355) 14.975 8.199 ( -11.332 0.000 3.709) 11.924 8.222 ( -15.021 0.000 -2.193) 15.180 8.540 ( 0.631 0.000 -9.447) 9.468 8.718 ( -14.361 0.000 2.293) 14.543 8.857 ( -9.416 0.000 -4.868) 10.600 9.105 ( -0.678 0.000 5.164) 5.208 9.143 ( -4.296 0.000 -2.747) 5.099 9.192 ( -3.381 0.000 -2.033) 3.945 9.491 ( -11.283 0.000 14.637) 18.481 9.542 ( 6.742 0.000 -15.622) 17.014 9.893 ( -5.602 0.000 3.548) 6.631 10.125 ( -5.382 0.000 -6.393) 8.357 10.161 ( 2.538 0.000 1.270) 2.838 10.590 ( 4.169 0.000 5.128) 6.609 10.782 ( -1.301 0.000 -3.477) 3.712 11.410 ( 11.547 0.000 -5.125) 12.633 11.507 ( 17.399 0.000 -11.547) 20.882 12.602 ( -15.542 0.000 11.392) 19.270 12.836 ( -4.781 0.000 -3.086) 5.690 12.876 ( 8.445 0.000 15.541) 17.687 13.366 ( 2.885 0.000 -8.057) 8.558 14.097 ( -17.808 0.000 -2.166) 17.940 14.103 ( -5.941 0.000 -2.540) 6.461 14.806 ( 8.786 0.000 7.757) 11.720 14.809 ( 8.913 0.000 9.106) 12.742 16.670 ( -0.973 0.000 -0.754) 1.231 16.692 ( -2.279 0.000 -2.107) 3.104 17.515 ( 7.614 0.000 0.664) 7.643 17.700 ( 12.182 0.000 -7.706) 14.415 18.057 ( 1.752 0.000 2.821) 3.321 18.191 ( 1.234 0.000 -3.667) 3.869 18.992 ( -13.285 0.000 5.966) 14.564 19.227 ( -9.313 0.000 -5.811) 10.977 ======================= Grid point 246 (47/84) ======================= q-point: ( 0.36 0.00 0.33) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.46e-03 1.46e-03 1.46e-03 1.46e-03 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 5.87e-04 5.87e-04 Number of triplets: 204 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.447 ( 15.500 0.000 6.523) 16.816 2.534 ( 19.057 0.000 10.651) 21.831 2.732 ( 8.288 0.000 -3.408) 8.961 3.081 ( 10.968 0.000 -14.285) 18.010 3.305 ( 15.635 0.000 1.613) 15.718 3.459 ( 8.755 0.000 -5.156) 10.161 3.831 ( 19.861 0.000 7.645) 21.281 3.967 ( 0.459 0.000 5.205) 5.225 4.004 ( -4.560 0.000 4.637) 6.503 4.229 ( -16.110 0.000 -4.116) 16.628 5.377 ( 9.821 0.000 7.398) 12.296 5.462 ( 6.580 0.000 2.956) 7.214 6.141 ( -2.470 0.000 -2.339) 3.401 6.196 ( -6.615 0.000 -6.000) 8.931 6.788 ( -9.665 0.000 0.892) 9.707 6.807 ( -9.273 0.000 -0.551) 9.289 7.317 ( 2.817 0.000 -2.620) 3.847 7.327 ( 2.904 0.000 -3.888) 4.853 7.848 ( -11.263 0.000 -3.564) 11.814 7.888 ( -11.294 0.000 -4.956) 12.333 8.135 ( 7.675 0.000 11.400) 13.743 8.177 ( 6.019 0.000 7.297) 9.459 8.429 ( 17.154 0.000 2.680) 17.362 8.430 ( -10.949 0.000 3.295) 11.434 8.567 ( -15.288 0.000 -3.489) 15.681 8.568 ( -0.111 0.000 -4.720) 4.722 9.077 ( -5.096 0.000 3.713) 6.305 9.078 ( -2.166 0.000 -5.024) 5.471 9.154 ( -6.036 0.000 0.850) 6.096 9.386 ( 5.752 0.000 11.946) 13.258 9.485 ( -11.716 0.000 -4.849) 12.680 9.886 ( 3.010 0.000 -3.438) 4.570 10.010 ( -5.076 0.000 -7.530) 9.081 10.180 ( -0.652 0.000 -3.560) 3.619 10.660 ( 2.936 0.000 4.177) 5.105 10.763 ( -0.798 0.000 0.028) 0.799 11.631 ( 10.641 0.000 -1.391) 10.731 11.830 ( 15.228 0.000 -11.684) 19.194 12.293 ( -13.957 0.000 10.315) 17.355 12.662 ( -11.781 0.000 -7.437) 13.932 13.089 ( 11.013 0.000 11.449) 15.886 13.463 ( 5.268 0.000 -8.252) 9.790 13.807 ( -10.522 0.000 4.207) 11.332 13.991 ( -5.708 0.000 -5.458) 7.898 14.963 ( 6.378 0.000 10.567) 12.343 14.970 ( 6.780 0.000 8.817) 11.122 16.650 ( -0.956 0.000 -1.740) 1.985 16.654 ( -1.483 0.000 -2.383) 2.806 17.636 ( 5.093 0.000 0.297) 5.101 17.844 ( 2.363 0.000 -9.848) 10.128 18.101 ( 2.635 0.000 2.800) 3.845 18.226 ( 1.561 0.000 -3.688) 4.005 18.784 ( -6.414 0.000 8.023) 10.271 19.049 ( -8.615 0.000 -5.797) 10.384 ======================= Grid point 247 (48/84) ======================= q-point: ( 0.45 0.00 0.33) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.46e-03 1.46e-03 1.46e-03 1.46e-03 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 5.87e-04 5.87e-04 Number of triplets: 204 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.682 ( 7.877 0.000 2.747) 8.343 2.752 ( 1.492 0.000 -0.221) 1.508 2.970 ( 15.987 0.000 6.865) 17.399 3.196 ( -2.700 0.000 -3.397) 4.339 3.535 ( 6.711 0.000 -1.901) 6.975 3.566 ( 2.038 0.000 -3.469) 4.024 3.791 ( -1.686 0.000 2.837) 3.300 3.919 ( -12.230 0.000 -2.518) 12.486 4.119 ( 7.076 0.000 3.866) 8.064 4.145 ( 4.181 0.000 3.301) 5.327 5.532 ( 4.993 0.000 6.222) 7.978 5.557 ( 2.323 0.000 4.808) 5.340 6.101 ( -1.331 0.000 -3.494) 3.739 6.105 ( -2.273 0.000 -4.287) 4.852 6.648 ( -3.634 0.000 0.935) 3.752 6.659 ( -4.619 0.000 0.205) 4.624 7.376 ( 2.327 0.000 -3.825) 4.477 7.381 ( 1.882 0.000 -4.421) 4.805 7.686 ( -4.162 0.000 -3.074) 5.174 7.704 ( -5.875 0.000 -3.690) 6.937 8.215 ( -1.003 0.000 4.729) 4.835 8.251 ( -2.036 0.000 2.878) 3.526 8.346 ( 2.014 0.000 3.876) 4.368 8.350 ( -2.376 0.000 0.851) 2.524 8.605 ( 5.440 0.000 5.110) 7.463 8.717 ( 4.680 0.000 5.166) 6.971 8.936 ( 0.316 0.000 6.219) 6.227 9.055 ( -0.240 0.000 -6.346) 6.351 9.073 ( -1.796 0.000 -6.247) 6.500 9.191 ( -16.214 0.000 -1.696) 16.302 9.581 ( 11.101 0.000 7.451) 13.370 9.792 ( -9.609 0.000 4.650) 10.675 10.048 ( 5.253 0.000 -12.007) 13.106 10.138 ( -3.481 0.000 -8.042) 8.763 10.710 ( 2.084 0.000 3.508) 4.081 10.743 ( -1.296 0.000 2.243) 2.591 11.835 ( 10.053 0.000 2.208) 10.293 12.037 ( -9.084 0.000 5.673) 10.710 12.131 ( 12.166 0.000 -11.458) 16.712 12.402 ( -13.727 0.000 -10.953) 17.561 13.297 ( 9.728 0.000 9.826) 13.827 13.465 ( -6.197 0.000 4.100) 7.431 13.744 ( 4.323 0.000 -2.852) 5.179 13.868 ( -6.661 0.000 -6.067) 9.010 15.054 ( 2.608 0.000 10.662) 10.976 15.060 ( 2.133 0.000 9.822) 10.051 16.635 ( -0.427 0.000 -2.566) 2.601 16.635 ( -0.432 0.000 -2.371) 2.410 17.733 ( 4.864 0.000 -3.319) 5.889 17.822 ( -3.588 0.000 -7.783) 8.570 18.159 ( 3.138 0.000 2.223) 3.846 18.218 ( -2.317 0.000 -0.612) 2.396 18.763 ( 3.752 0.000 3.491) 5.125 18.886 ( -7.632 0.000 -2.702) 8.097 ======================= Grid point 254 (49/84) ======================= q-point: ( 0.09 0.09 0.33) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.46e-03 1.46e-03 1.46e-03 1.46e-03 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 5.87e-04 5.87e-04 Number of triplets: 204 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.289 ( 9.735 9.735 23.127) 26.915 1.520 ( 15.725 15.725 21.500) 30.932 2.148 ( 5.726 5.726 -19.983) 21.561 2.306 ( 11.911 11.911 -18.621) 25.110 2.388 ( 16.802 16.802 36.193) 43.296 2.503 ( 10.481 10.481 9.482) 17.595 2.922 ( 6.300 6.300 -10.750) 13.963 3.562 ( 1.329 1.329 -20.684) 20.770 4.756 ( -1.244 -1.244 8.678) 8.855 4.785 ( -1.474 -1.474 9.256) 9.487 4.957 ( -4.511 -4.511 -1.579) 6.572 5.097 ( 2.899 2.899 -4.055) 5.767 6.296 ( -1.574 -1.574 7.427) 7.754 6.642 ( -3.888 -3.888 -8.712) 10.302 7.071 ( -1.157 -1.157 -8.394) 8.552 7.110 ( 0.746 0.746 -2.804) 2.996 7.287 ( -0.524 -0.524 3.739) 3.812 7.342 ( -1.985 -1.985 1.463) 3.166 7.502 ( 1.007 1.007 -3.613) 3.884 7.721 ( 5.673 5.673 12.246) 14.640 7.875 ( 11.794 11.794 5.502) 17.563 8.454 ( -0.378 -0.378 -16.228) 16.237 8.536 ( -18.541 -18.541 -1.651) 26.273 8.606 ( -3.527 -3.527 2.336) 5.508 9.047 ( 9.060 9.060 -12.486) 17.891 9.115 ( 0.690 0.690 -5.506) 5.592 9.198 ( -6.234 -6.234 -1.437) 8.933 9.341 ( -2.950 -2.950 3.046) 5.165 9.470 ( -3.290 -3.290 -2.868) 5.466 9.544 ( 1.469 1.469 0.034) 2.078 9.657 ( -13.908 -13.908 14.631) 24.514 9.930 ( 0.319 0.319 6.086) 6.102 10.284 ( -2.188 -2.188 -4.076) 5.117 10.289 ( 0.050 0.050 2.216) 2.218 10.374 ( 7.414 7.414 19.008) 21.708 10.823 ( 7.182 7.182 -14.927) 18.055 10.853 ( -0.675 -0.675 -6.987) 7.052 11.067 ( 7.138 7.138 -15.593) 18.575 12.444 ( 4.203 4.203 11.074) 12.568 12.804 ( 2.731 2.731 -6.021) 7.154 13.330 ( -11.555 -11.555 4.516) 16.954 13.491 ( -5.698 -5.698 10.986) 13.624 14.217 ( 1.528 1.528 2.483) 3.292 14.293 ( -7.666 -7.666 1.697) 10.973 14.645 ( 4.923 4.923 11.590) 13.520 15.148 ( -12.280 -12.280 -7.235) 18.813 16.471 ( 0.511 0.511 1.610) 1.765 16.916 ( 1.735 1.735 -2.555) 3.543 17.049 ( 5.885 5.885 -5.084) 9.752 17.171 ( 18.033 18.033 -2.632) 25.638 18.019 ( 0.061 0.061 2.978) 2.979 18.179 ( -0.229 -0.229 -4.608) 4.619 19.405 ( -8.436 -8.436 3.425) 12.412 19.541 ( -7.562 -7.562 -1.704) 10.829 ======================= Grid point 255 (50/84) ======================= q-point: ( 0.18 0.09 0.33) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.46e-03 1.46e-03 1.46e-03 1.46e-03 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 5.87e-04 5.87e-04 Number of triplets: 364 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.613 ( 20.957 2.508 17.666) 27.523 1.863 ( 18.356 11.463 19.531) 29.152 2.329 ( 11.760 3.540 -17.434) 21.325 2.584 ( 14.917 9.407 -17.293) 24.699 2.726 ( 16.339 14.172 13.326) 25.404 2.877 ( 25.476 8.941 16.961) 31.885 3.093 ( 10.382 5.930 -8.689) 14.780 3.619 ( 4.858 1.693 -12.098) 13.146 4.588 ( -12.100 0.852 7.330) 14.172 4.749 ( -8.862 -6.172 0.302) 10.804 4.925 ( 5.057 -4.737 6.501) 9.501 5.196 ( 6.510 2.599 -1.774) 7.231 6.251 ( -2.754 -1.016 3.961) 4.930 6.527 ( -7.448 -1.100 -7.813) 10.850 7.033 ( -3.119 -2.540 -4.972) 6.395 7.098 ( -3.698 -3.114 -3.621) 6.040 7.229 ( -4.412 -3.441 0.229) 5.600 7.317 ( 0.787 -1.877 2.173) 2.977 7.573 ( 5.523 -5.259 -1.051) 7.698 7.833 ( 5.682 -0.153 11.583) 12.903 8.115 ( 7.449 13.576 3.698) 15.921 8.163 ( -14.531 -15.964 1.867) 21.667 8.461 ( -0.011 0.522 -12.645) 12.656 8.581 ( 1.809 -8.018 3.713) 9.019 8.955 ( -9.957 -2.762 -7.133) 12.556 9.014 ( -9.787 5.501 -4.692) 12.168 9.187 ( -6.534 5.144 2.338) 8.638 9.326 ( -8.536 1.649 -1.136) 8.767 9.384 ( -3.493 -5.583 6.280) 9.100 9.425 ( 5.131 0.539 -7.135) 8.805 9.544 ( -3.611 4.898 1.461) 6.258 9.934 ( -1.871 -10.955 -4.297) 11.916 10.211 ( -3.791 8.451 3.812) 10.016 10.280 ( 1.455 1.618 2.182) 3.082 10.482 ( 1.846 4.276 11.643) 12.539 10.823 ( -0.272 -0.662 -3.275) 3.353 11.092 ( 16.713 -3.924 -11.758) 20.808 11.244 ( 10.127 6.092 -13.273) 17.772 12.561 ( 7.055 -2.002 8.252) 11.040 12.799 ( -6.865 -6.235 2.968) 9.737 13.073 ( -8.379 0.825 10.085) 13.138 13.402 ( -3.064 2.339 1.183) 4.032 14.112 ( -8.768 -7.193 -2.960) 11.721 14.342 ( 8.839 -4.932 2.463) 10.417 14.738 ( -8.859 7.947 3.360) 12.366 14.856 ( -1.628 6.774 3.704) 7.890 16.539 ( 3.314 -5.426 0.958) 6.430 16.898 ( -2.269 7.996 -2.121) 8.578 17.239 ( 12.025 -2.805 -5.563) 13.543 17.492 ( 13.182 6.837 -1.237) 14.901 18.024 ( 0.444 -0.685 2.808) 2.924 18.174 ( -0.193 -0.609 -4.020) 4.071 19.186 ( -12.781 -7.749 3.184) 15.282 19.362 ( -9.830 -5.747 -3.044) 11.787 ======================= Grid point 256 (51/84) ======================= q-point: ( 0.27 0.09 0.33) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.46e-03 1.46e-03 1.46e-03 1.46e-03 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 5.87e-04 5.87e-04 Number of triplets: 364 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.057 ( 22.453 0.801 12.202) 25.567 2.238 ( 19.053 8.361 15.601) 26.006 2.579 ( 12.482 3.894 -12.303) 17.953 2.867 ( 13.176 5.302 -15.958) 21.363 3.064 ( 16.967 10.357 4.848) 20.461 3.312 ( 11.456 5.732 -6.344) 14.295 3.397 ( 24.936 5.276 11.542) 27.979 3.765 ( 9.559 0.871 -2.408) 9.896 4.307 ( -15.589 0.085 7.075) 17.120 4.506 ( -14.264 -3.912 -2.511) 15.003 5.077 ( 9.083 -7.520 7.278) 13.857 5.331 ( 6.605 0.329 0.852) 6.667 6.193 ( -2.989 -0.519 0.119) 3.036 6.363 ( -8.576 0.541 -6.610) 10.841 6.889 ( -10.903 -8.606 -0.961) 13.923 6.962 ( -8.807 -3.730 -0.774) 9.595 7.216 ( 2.586 -2.896 -4.223) 5.737 7.340 ( 1.192 2.146 0.082) 2.456 7.711 ( 8.101 -10.877 3.075) 13.907 7.826 ( -11.330 -14.114 -2.709) 18.301 7.969 ( 4.934 -5.018 6.482) 9.568 8.270 ( 2.164 3.686 3.692) 5.648 8.398 ( -5.151 2.111 -0.822) 5.627 8.649 ( -0.230 5.570 5.562) 7.875 8.770 ( -7.130 9.427 -6.232) 13.362 8.811 ( -7.783 1.770 -4.456) 9.141 9.061 ( -4.843 -1.623 -2.549) 5.708 9.146 ( -10.075 -6.015 6.595) 13.461 9.210 ( -4.879 -5.544 8.306) 11.114 9.438 ( -5.784 11.034 -1.509) 12.549 9.624 ( 3.902 4.402 -13.310) 14.552 9.866 ( -1.216 -11.078 -9.957) 14.945 10.144 ( -3.792 13.874 6.386) 15.737 10.316 ( 1.086 5.945 3.725) 7.099 10.506 ( 2.044 -4.849 5.091) 7.321 10.824 ( -0.170 1.968 0.244) 1.990 11.437 ( 16.457 -5.653 -10.994) 20.583 11.456 ( 11.761 3.697 -8.902) 15.206 12.528 ( -13.726 -6.269 9.628) 17.899 12.718 ( 3.910 -6.795 3.782) 8.704 13.001 ( -1.447 6.810 8.117) 10.694 13.394 ( 2.710 2.766 -7.886) 8.786 13.946 ( -7.999 -5.157 -3.469) 10.130 14.363 ( -11.873 14.523 -1.030) 18.786 14.610 ( 8.235 -8.967 6.240) 13.681 14.980 ( 6.539 7.178 10.346) 14.189 16.581 ( 1.336 -3.232 -0.464) 3.528 16.840 ( -3.417 8.820 -1.647) 9.601 17.464 ( 9.576 -4.308 -3.011) 10.923 17.703 ( 8.304 -0.181 -4.275) 9.341 18.041 ( 1.354 -1.514 2.710) 3.387 18.176 ( 0.685 -1.432 -3.335) 3.694 18.926 ( -12.664 -6.512 5.177) 15.152 19.165 ( -9.751 -5.931 -5.269) 12.571 ======================= Grid point 257 (52/84) ======================= q-point: ( 0.36 0.09 0.33) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.46e-03 1.46e-03 1.46e-03 1.46e-03 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 5.87e-04 5.87e-04 Number of triplets: 364 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.467 ( 17.946 2.425 7.409) 19.566 2.606 ( 17.352 6.335 10.302) 21.151 2.793 ( 8.708 5.715 -5.000) 11.554 3.103 ( 10.299 2.296 -13.203) 16.902 3.371 ( 13.192 6.352 0.773) 14.662 3.524 ( 9.231 6.312 -4.124) 11.919 3.822 ( 15.790 -0.736 6.293) 17.014 3.954 ( 3.947 -1.509 3.731) 5.637 4.008 ( -8.757 0.476 5.902) 10.570 4.215 ( -13.776 -1.369 -2.966) 14.158 5.264 ( 9.214 -9.028 6.353) 14.380 5.444 ( 4.378 -3.495 3.033) 6.370 6.136 ( -2.732 -0.598 -2.694) 3.883 6.206 ( -6.765 0.800 -4.846) 8.360 6.672 ( -9.629 -10.401 0.120) 14.174 6.765 ( -10.345 -4.958 0.399) 11.479 7.291 ( 4.199 -1.733 -4.143) 6.148 7.362 ( 0.963 2.115 -1.713) 2.887 7.650 ( -4.370 -7.694 -2.562) 9.212 7.901 ( 8.840 -12.041 3.888) 15.435 8.080 ( 3.145 -2.861 1.994) 4.696 8.157 ( -5.992 -2.264 -0.239) 6.410 8.305 ( -6.231 -0.303 5.967) 8.633 8.546 ( -8.382 -0.810 -3.789) 9.234 8.607 ( -7.820 7.876 -1.640) 11.219 8.779 ( 0.517 14.956 3.126) 15.288 8.908 ( -10.294 -15.096 8.814) 20.287 9.036 ( 2.283 1.518 -6.345) 6.912 9.271 ( 4.846 1.889 4.200) 6.685 9.344 ( -0.166 8.817 0.534) 8.835 9.512 ( -10.858 -6.234 -8.632) 15.208 9.929 ( 0.110 2.311 -4.399) 4.971 10.069 ( -0.242 14.123 1.057) 14.165 10.311 ( -1.395 7.026 2.001) 7.438 10.574 ( 4.357 -6.412 2.503) 8.147 10.803 ( -2.019 1.759 1.378) 3.011 11.661 ( 10.107 2.668 -4.956) 11.569 11.775 ( 16.059 -5.073 -10.636) 19.919 12.267 ( -11.915 -2.351 7.226) 14.132 12.645 ( -10.618 -2.452 -6.400) 12.638 13.081 ( 8.774 -0.424 10.935) 14.027 13.474 ( 3.277 0.786 -7.154) 7.908 13.809 ( -4.681 1.146 0.793) 4.884 14.137 ( -9.786 13.619 -2.134) 16.906 14.808 ( 9.833 -8.568 7.734) 15.162 15.072 ( 2.479 3.457 10.987) 11.782 16.606 ( 1.457 -0.659 -1.586) 2.252 16.768 ( -3.676 7.473 -1.656) 8.491 17.613 ( 5.802 -2.251 -1.370) 6.373 17.811 ( 2.100 -3.275 -8.692) 9.523 18.079 ( 2.559 -2.022 2.832) 4.320 18.204 ( 1.670 -2.220 -3.220) 4.253 18.718 ( -7.088 -6.429 7.521) 12.171 18.976 ( -9.211 -7.045 -5.498) 12.834 ======================= Grid point 258 (53/84) ======================= q-point: ( 0.45 0.09 0.33) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.46e-03 1.46e-03 1.46e-03 1.46e-03 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 5.87e-04 5.87e-04 Number of triplets: 364 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.741 ( 9.184 5.450 2.779) 11.035 2.822 ( 1.640 6.639 -0.326) 6.846 3.005 ( 14.466 3.578 6.292) 16.176 3.214 ( -2.431 1.865 -3.086) 4.349 3.567 ( 6.631 3.107 -2.488) 7.734 3.634 ( 0.974 5.975 -2.561) 6.573 3.789 ( -1.761 0.039 2.074) 2.721 3.884 ( -9.750 -3.119 -1.977) 10.426 4.105 ( 5.981 -1.233 4.053) 7.329 4.135 ( 2.543 -1.149 3.306) 4.326 5.423 ( 6.200 -9.273 5.502) 12.437 5.489 ( -0.286 -7.339 4.562) 8.646 6.092 ( -1.183 -0.859 -3.830) 4.099 6.108 ( -2.918 -0.084 -3.675) 4.694 6.547 ( -2.273 -9.324 0.619) 9.617 6.590 ( -6.249 -6.875 0.859) 9.330 7.356 ( 1.996 -1.953 -3.018) 4.112 7.374 ( 0.057 -0.913 -2.774) 2.921 7.666 ( 5.746 2.183 -3.332) 6.992 7.841 ( -10.530 5.506 -4.580) 12.735 8.167 ( 5.858 -6.614 7.165) 11.375 8.196 ( 0.161 -3.031 4.110) 5.109 8.259 ( 6.899 -6.215 1.802) 9.459 8.377 ( -5.355 2.092 -0.281) 5.756 8.472 ( -4.932 -2.453 0.019) 5.508 8.572 ( -13.837 -15.768 6.806) 22.055 8.999 ( 11.263 3.052 -0.630) 11.686 9.106 ( 3.655 5.088 -5.894) 8.601 9.213 ( -4.519 10.529 -4.891) 12.458 9.270 ( -11.943 -0.214 -4.707) 12.838 9.543 ( 12.477 2.655 8.133) 15.129 9.782 ( -11.040 6.076 6.463) 14.162 10.164 ( 5.932 8.970 -5.214) 11.952 10.261 ( -3.722 7.755 -1.983) 8.827 10.664 ( 4.446 -3.745 2.209) 6.219 10.746 ( -3.635 -0.600 1.932) 4.160 11.854 ( 9.430 1.574 -0.846) 9.597 12.031 ( -4.208 -1.135 1.161) 4.510 12.106 ( 9.360 -2.048 -8.911) 13.085 12.385 ( -14.324 -1.892 -10.076) 17.615 13.274 ( 9.733 -2.432 9.039) 13.504 13.443 ( -6.354 -2.505 3.315) 7.591 13.820 ( 5.403 7.640 -2.826) 9.775 13.962 ( -8.110 10.053 -4.017) 13.527 14.978 ( 6.902 -5.338 9.213) 12.688 15.073 ( -2.476 -1.030 10.450) 10.788 16.643 ( 2.328 2.059 -2.055) 3.726 16.699 ( -3.210 4.932 -1.952) 6.200 17.714 ( 4.637 -1.855 -3.779) 6.263 17.794 ( -3.074 -2.704 -7.590) 8.624 18.141 ( 3.493 -1.801 2.359) 4.583 18.204 ( -2.148 -1.542 -0.575) 2.706 18.681 ( 3.194 -8.120 3.526) 9.411 18.803 ( -8.010 -8.118 -2.654) 11.709 ======================= Grid point 266 (54/84) ======================= q-point: ( 0.18 0.18 0.33) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.46e-03 1.46e-03 1.46e-03 1.46e-03 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 5.87e-04 5.87e-04 Number of triplets: 204 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.783 ( 14.191 14.191 16.152) 25.762 2.124 ( 14.632 14.632 18.745) 27.920 2.460 ( 9.560 9.560 -17.082) 21.785 2.800 ( 11.217 11.217 -16.255) 22.713 3.026 ( 14.820 14.820 4.518) 21.440 3.166 ( 19.136 19.136 15.493) 31.183 3.256 ( 10.022 10.022 -6.633) 15.649 3.676 ( 4.246 4.246 -6.310) 8.711 4.543 ( -9.375 -9.375 1.988) 13.407 4.591 ( -7.307 -7.307 5.671) 11.788 4.852 ( -0.383 -0.383 6.104) 6.128 5.258 ( 3.147 3.147 -1.718) 4.771 6.220 ( -2.070 -2.070 1.485) 3.282 6.478 ( -4.154 -4.154 -5.530) 8.067 6.908 ( -10.959 -10.959 -3.110) 15.807 7.009 ( -6.174 -6.174 -1.053) 8.795 7.153 ( -1.723 -1.723 -4.023) 4.704 7.304 ( 1.176 1.176 5.196) 5.456 7.548 ( 1.133 1.133 -4.309) 4.597 7.792 ( -10.639 -10.639 1.163) 15.090 7.857 ( -2.993 -2.993 5.426) 6.881 8.322 ( -2.405 -2.405 -0.783) 3.490 8.418 ( -5.194 -5.194 4.058) 8.392 8.602 ( 15.375 15.375 5.280) 22.375 8.846 ( -4.622 -4.622 -4.967) 8.210 9.015 ( -6.799 -6.799 -3.349) 10.181 9.079 ( -12.372 -12.372 11.366) 20.864 9.282 ( 0.733 0.733 -1.003) 1.442 9.364 ( -0.813 -0.813 -3.289) 3.484 9.606 ( 7.686 7.686 -11.884) 16.105 9.686 ( 4.417 4.417 -0.368) 6.258 9.711 ( -6.971 -6.971 -8.203) 12.825 10.245 ( -1.745 -1.745 0.322) 2.488 10.279 ( 1.562 1.562 7.491) 7.810 10.694 ( 7.989 7.989 18.903) 22.022 10.789 ( -0.737 -0.737 -3.001) 3.177 11.052 ( 2.944 2.944 -13.792) 14.407 11.399 ( 8.828 8.828 -15.661) 20.028 12.536 ( -1.039 -1.039 6.178) 6.350 12.620 ( -9.312 -9.312 8.386) 15.612 13.119 ( 2.104 2.104 5.587) 6.330 13.434 ( 0.879 0.879 -1.900) 2.270 13.986 ( -6.251 -6.251 -5.769) 10.556 14.302 ( 2.651 2.651 2.896) 4.738 14.801 ( -2.344 -2.344 0.105) 3.316 14.990 ( 6.289 6.289 9.594) 13.082 16.502 ( 1.061 1.061 2.164) 2.633 17.016 ( 3.265 3.265 -3.256) 5.650 17.238 ( 3.516 3.516 -6.390) 8.096 17.610 ( 4.779 4.779 0.499) 6.777 18.009 ( -0.656 -0.656 2.738) 2.891 18.156 ( -1.067 -1.067 -3.417) 3.735 18.985 ( -11.752 -11.752 2.262) 16.774 19.208 ( -9.288 -9.288 -3.127) 13.503 ======================= Grid point 267 (55/84) ======================= q-point: ( 0.27 0.18 0.33) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.46e-03 1.46e-03 1.46e-03 1.46e-03 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 5.87e-04 5.87e-04 Number of triplets: 364 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.139 ( 20.399 7.603 12.299) 25.004 2.435 ( 16.318 11.242 15.446) 25.124 2.691 ( 12.878 7.334 -14.119) 20.469 3.004 ( 9.228 7.702 -14.036) 18.479 3.318 ( 13.788 14.302 2.090) 19.976 3.473 ( 11.691 10.242 -4.127) 16.081 3.549 ( 17.633 9.412 8.078) 21.558 3.787 ( 6.646 1.282 0.013) 6.769 4.282 ( -14.839 -3.970 3.938) 15.858 4.405 ( -11.435 -5.479 1.637) 12.785 4.924 ( 6.393 -6.619 6.483) 11.257 5.307 ( 1.552 -2.838 0.050) 3.235 6.172 ( -2.698 -1.553 -1.269) 3.362 6.363 ( -7.089 -0.869 -3.961) 8.167 6.642 ( -14.147 -15.693 -0.832) 21.144 6.845 ( -10.170 -7.976 -0.021) 12.924 7.175 ( 3.021 -1.233 -4.928) 5.910 7.352 ( 3.114 -1.033 4.610) 5.658 7.570 ( -2.708 -4.967 -1.101) 5.763 7.606 ( -1.311 -5.591 -3.068) 6.511 7.894 ( 4.380 -1.882 3.862) 6.135 8.179 ( -8.927 -8.851 -1.878) 12.711 8.336 ( -3.051 -5.668 3.689) 7.419 8.669 ( -10.915 -10.447 8.500) 17.336 8.825 ( -12.998 -9.250 0.435) 15.959 8.969 ( 17.155 17.973 8.738) 26.338 8.991 ( 2.824 0.775 -7.065) 7.648 9.178 ( -10.531 12.722 -2.056) 16.643 9.287 ( -5.286 4.464 -1.132) 7.010 9.471 ( -8.981 -12.501 -10.484) 18.624 9.689 ( -3.423 11.607 -1.596) 12.206 9.880 ( 11.207 6.837 -4.000) 13.724 10.275 ( 4.017 -4.537 1.570) 6.260 10.320 ( 2.816 0.651 5.116) 5.876 10.625 ( -7.627 14.154 6.859) 17.480 10.839 ( 0.569 0.661 5.277) 5.349 11.271 ( 16.248 -9.664 -10.400) 21.577 11.579 ( 9.157 7.359 -14.141) 18.384 12.392 ( -9.760 -6.915 5.576) 13.197 12.583 ( 1.312 -6.502 2.346) 7.036 13.108 ( -3.041 3.291 8.080) 9.239 13.460 ( 1.877 3.077 -7.582) 8.395 13.882 ( -3.197 -1.172 -2.713) 4.354 14.434 ( 9.443 -4.362 3.710) 11.044 14.681 ( -8.649 12.753 0.403) 15.415 15.085 ( 2.969 3.329 11.214) 12.069 16.546 ( 2.850 -0.552 1.563) 3.297 17.019 ( -2.437 8.855 -2.401) 9.492 17.376 ( 9.030 -3.980 -6.702) 11.929 17.684 ( 2.815 -1.632 -0.863) 3.367 18.004 ( 0.376 -1.951 2.804) 3.437 18.136 ( -0.726 -2.517 -2.780) 3.819 18.745 ( -11.866 -11.245 3.221) 16.662 19.006 ( -10.811 -9.735 -3.986) 15.084 ======================= Grid point 268 (56/84) ======================= q-point: ( 0.36 0.18 0.33) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.46e-03 1.46e-03 1.46e-03 1.46e-03 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 5.87e-04 5.87e-04 Number of triplets: 364 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.546 ( 19.410 5.307 7.998) 21.654 2.759 ( 15.746 8.636 10.383) 20.744 2.934 ( 10.461 7.822 -8.019) 15.328 3.170 ( 7.602 4.336 -10.553) 13.709 3.540 ( 8.042 10.068 -0.205) 12.887 3.696 ( 9.297 10.358 -2.273) 14.103 3.807 ( 5.938 -0.673 2.472) 6.467 3.911 ( 2.944 -2.300 3.149) 4.886 4.011 ( -7.860 -1.074 5.004) 9.379 4.184 ( -8.951 -0.990 0.938) 9.054 5.070 ( 7.636 -9.574 5.739) 13.524 5.317 ( -0.412 -8.603 1.912) 8.823 6.113 ( -3.249 -1.788 -3.364) 5.007 6.208 ( -8.158 -1.888 -3.219) 8.971 6.403 ( -8.594 -14.978 0.303) 17.271 6.621 ( -11.698 -9.065 0.963) 14.830 7.242 ( 3.254 -3.200 -3.369) 5.673 7.382 ( -1.240 -0.668 1.203) 1.852 7.544 ( 3.870 -5.577 0.927) 6.851 7.688 ( 6.437 -6.519 -1.059) 9.222 8.016 ( 1.415 -5.459 0.459) 5.658 8.027 ( 0.635 -2.588 -0.996) 2.845 8.275 ( -3.739 -5.438 4.778) 8.147 8.486 ( -7.336 -15.336 6.223) 18.103 8.547 ( -13.260 -4.781 -2.086) 14.249 8.889 ( -15.581 17.012 -2.721) 23.228 9.051 ( -1.773 0.763 -5.491) 5.820 9.080 ( -3.514 4.882 -3.478) 6.948 9.320 ( -0.933 -0.892 -3.705) 3.923 9.421 ( 13.932 12.349 7.382) 20.027 9.596 ( -4.874 13.211 -2.512) 14.304 10.058 ( 5.695 6.337 -0.047) 8.520 10.319 ( -0.191 6.837 2.797) 7.390 10.421 ( 6.235 -3.734 1.041) 7.342 10.472 ( -6.129 7.613 7.981) 12.617 10.808 ( -3.445 -0.867 3.047) 4.680 11.604 ( 16.042 -9.213 -9.927) 20.995 11.765 ( 9.942 4.876 -10.266) 15.100 12.210 ( -8.516 -3.294 1.228) 9.213 12.542 ( -7.098 -7.705 -5.499) 11.831 13.082 ( 2.567 0.225 9.979) 10.306 13.465 ( -2.516 -2.355 -3.619) 4.997 13.895 ( 4.860 8.333 -1.612) 9.781 14.483 ( -10.704 19.815 -0.257) 22.523 14.644 ( 10.961 -7.313 5.675) 14.347 15.099 ( -1.727 -0.796 11.007) 11.170 16.613 ( 3.975 0.827 0.210) 4.066 16.939 ( -5.262 9.417 -1.102) 10.843 17.548 ( 7.489 -4.295 -5.779) 10.389 17.725 ( 1.192 -4.865 -4.972) 7.058 18.028 ( 2.048 -2.994 2.979) 4.694 18.140 ( 1.267 -4.073 -2.429) 4.909 18.535 ( -8.512 -11.771 5.319) 15.470 18.787 ( -10.919 -11.294 -4.161) 16.251 ======================= Grid point 269 (57/84) ======================= q-point: ( 0.45 0.18 0.33) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.46e-03 1.46e-03 1.46e-03 1.46e-03 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 5.87e-04 5.87e-04 Number of triplets: 364 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.870 ( 12.186 6.725 3.262) 14.296 2.985 ( 2.424 8.854 0.132) 9.181 3.112 ( 10.537 6.852 4.337) 13.296 3.269 ( -0.875 3.670 -2.568) 4.564 3.613 ( 1.372 -0.191 -1.539) 2.070 3.719 ( -6.282 -2.160 -2.879) 7.240 3.843 ( 1.324 6.666 -0.043) 6.796 3.856 ( -0.460 4.637 -0.544) 4.691 4.070 ( 4.023 -2.573 4.276) 6.410 4.108 ( -0.561 -0.803 3.740) 3.866 5.207 ( 5.736 -11.533 4.759) 13.732 5.289 ( -2.580 -11.796 3.436) 12.555 6.057 ( -1.708 -3.273 -3.999) 5.443 6.075 ( -4.082 -4.912 -3.563) 7.313 6.323 ( 0.437 -10.844 1.240) 10.923 6.413 ( -8.232 -9.772 1.469) 12.861 7.296 ( 2.231 -4.079 -1.643) 4.931 7.339 ( -2.272 -2.752 -0.488) 3.602 7.677 ( 7.805 -4.273 -0.457) 8.910 7.784 ( -0.396 -8.651 -0.882) 8.705 7.982 ( 4.008 -9.810 2.004) 10.785 8.117 ( -4.896 -9.534 6.296) 12.430 8.256 ( 6.362 3.343 -1.084) 7.268 8.328 ( -4.471 -1.821 0.536) 4.858 8.404 ( -2.043 -0.072 -1.038) 2.293 8.574 ( -14.974 12.156 -2.618) 19.464 8.980 ( -0.822 -0.953 -2.880) 3.143 9.023 ( -3.886 -9.797 -5.027) 11.677 9.358 ( 4.799 10.388 -4.798) 12.409 9.468 ( -5.728 13.228 -3.841) 14.918 9.761 ( 15.692 16.187 8.833) 24.213 10.026 ( -9.492 14.044 5.053) 17.688 10.323 ( 2.197 6.337 3.274) 7.464 10.378 ( -2.893 4.178 7.162) 8.782 10.573 ( 7.412 -5.171 0.488) 9.050 10.710 ( -6.160 -2.830 1.462) 6.935 11.862 ( 9.693 -2.726 -8.681) 13.295 11.983 ( 6.199 -2.126 -6.048) 8.918 12.073 ( 0.394 -1.357 -5.681) 5.854 12.318 ( -13.972 -4.940 -8.482) 17.075 13.202 ( 8.115 -4.517 8.038) 12.282 13.362 ( -7.242 -5.486 3.298) 9.665 14.051 ( 9.876 15.514 -2.226) 18.525 14.263 ( -11.133 19.381 -1.392) 22.394 14.854 ( 9.727 -6.729 7.602) 14.060 15.017 ( -6.388 -4.410 9.591) 12.339 16.706 ( 5.402 3.822 -0.540) 6.639 16.823 ( -6.129 7.214 -0.703) 9.492 17.663 ( 4.234 -3.286 -5.332) 7.560 17.722 ( -1.613 -4.415 -6.656) 8.148 18.087 ( 3.807 -3.687 2.543) 5.878 18.153 ( -1.535 -3.522 -0.707) 3.906 18.455 ( 1.798 -14.099 3.266) 14.584 18.582 ( -9.317 -13.262 -2.197) 16.355 ======================= Grid point 278 (58/84) ======================= q-point: ( 0.27 0.27 0.33) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.46e-03 1.46e-03 1.46e-03 1.46e-03 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 5.87e-04 5.87e-04 Number of triplets: 204 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.357 ( 14.011 14.011 11.041) 22.684 2.677 ( 12.821 12.821 13.432) 22.565 2.870 ( 10.499 10.499 -13.544) 20.097 3.150 ( 6.667 6.667 -11.053) 14.528 3.597 ( 12.538 12.538 -0.359) 17.736 3.709 ( 13.097 13.097 -1.944) 18.623 3.726 ( 6.980 6.980 3.369) 10.431 3.807 ( 0.708 0.708 2.598) 2.784 4.127 ( -10.449 -10.449 1.635) 14.867 4.300 ( -5.662 -5.662 4.854) 9.364 4.857 ( 0.300 0.300 5.878) 5.894 5.228 ( -4.712 -4.712 0.242) 6.668 6.131 ( -2.695 -2.695 -2.931) 4.808 6.299 ( -17.516 -17.516 -0.995) 24.792 6.321 ( -3.614 -3.614 -1.617) 5.360 6.653 ( -11.046 -11.046 0.783) 15.641 7.164 ( -0.007 -0.007 -3.500) 3.500 7.331 ( -0.257 -0.257 6.236) 6.247 7.462 ( -4.690 -4.690 0.086) 6.633 7.593 ( 1.302 1.302 -4.832) 5.171 7.931 ( 4.667 4.667 1.254) 6.718 8.006 ( -6.165 -6.165 -2.222) 8.998 8.243 ( -3.329 -3.329 3.456) 5.840 8.356 ( -16.037 -16.037 8.854) 24.347 8.686 ( -8.778 -8.778 -1.527) 12.508 8.950 ( -3.940 -3.940 -10.335) 11.741 9.306 ( -0.407 -0.407 -2.367) 2.436 9.313 ( 5.368 5.368 -0.685) 7.623 9.369 ( 0.802 0.802 -4.553) 4.692 9.385 ( 15.271 15.271 5.884) 22.384 9.864 ( 4.286 4.286 -0.783) 6.112 9.998 ( 5.566 5.566 5.904) 9.839 10.179 ( -1.261 -1.261 -0.820) 1.963 10.352 ( 1.775 1.775 6.689) 7.144 10.751 ( -1.859 -1.859 -1.185) 2.884 10.978 ( 6.118 6.118 19.081) 20.951 11.116 ( 0.989 0.989 -18.405) 18.458 11.728 ( 7.415 7.415 -15.836) 18.993 12.261 ( -6.309 -6.309 0.513) 8.937 12.468 ( -5.048 -5.048 -1.297) 7.256 13.118 ( -2.030 -2.030 9.093) 9.536 13.473 ( -2.458 -2.458 -5.003) 6.092 13.931 ( 6.846 6.846 -1.875) 9.861 14.418 ( 3.027 3.027 3.471) 5.511 14.871 ( 5.443 5.443 0.557) 7.718 15.109 ( -0.959 -0.959 10.671) 10.757 16.553 ( 1.443 1.443 3.096) 3.708 17.166 ( 4.094 4.094 -4.348) 7.240 17.333 ( 1.117 1.117 -6.154) 6.354 17.652 ( -1.229 -1.229 -0.267) 1.758 17.971 ( -1.174 -1.174 2.917) 3.357 18.082 ( -2.642 -2.642 -2.270) 4.371 18.502 ( -12.548 -12.548 1.387) 17.799 18.791 ( -11.633 -11.633 -2.695) 16.671 ======================= Grid point 279 (59/84) ======================= q-point: ( 0.36 0.27 0.33) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.46e-03 1.46e-03 1.46e-03 1.46e-03 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 5.87e-04 5.87e-04 Number of triplets: 364 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.673 ( 16.920 7.480 8.128) 20.207 2.937 ( 13.111 9.010 9.734) 18.650 3.090 ( 10.694 7.688 -10.191) 16.653 3.265 ( 4.792 4.836 -6.911) 9.701 3.717 ( -3.472 4.288 1.161) 5.638 3.745 ( -4.404 -3.202 -1.422) 5.628 3.896 ( 8.327 0.444 2.236) 8.633 3.939 ( -3.976 -1.645 1.708) 4.630 3.961 ( 9.052 12.243 -1.027) 15.260 4.191 ( -4.590 0.713 5.746) 7.389 4.914 ( 4.295 -5.489 5.025) 8.592 5.135 ( -4.359 -8.977 1.054) 10.035 5.980 ( -12.772 -18.180 -1.322) 22.257 6.057 ( -5.184 -4.732 -4.095) 8.126 6.247 ( -3.537 -2.441 0.183) 4.301 6.426 ( -10.946 -9.769 1.295) 14.728 7.171 ( 0.696 -3.764 -1.812) 4.235 7.335 ( -1.929 -3.629 3.598) 5.463 7.397 ( 0.759 -7.487 2.631) 7.972 7.636 ( 2.577 -0.427 -4.053) 4.822 7.855 ( -5.368 -8.532 1.953) 10.268 8.036 ( -9.407 -11.769 4.812) 15.816 8.191 ( 11.943 10.173 -5.266) 16.548 8.226 ( 0.491 -6.338 2.438) 6.808 8.490 ( -9.261 -4.676 -1.226) 10.446 8.888 ( -1.660 -6.865 -5.865) 9.180 9.205 ( -9.759 9.099 -2.818) 13.637 9.235 ( -11.238 10.457 -3.556) 15.757 9.428 ( 6.959 8.240 -4.392) 11.646 9.760 ( 18.202 18.667 8.692) 27.483 9.842 ( -4.374 11.153 -1.930) 12.134 10.117 ( 5.906 -0.112 9.223) 10.952 10.266 ( 7.976 -7.756 0.386) 11.132 10.379 ( 0.815 0.571 6.938) 7.009 10.667 ( -6.140 1.883 0.203) 6.425 10.861 ( -9.165 11.332 5.713) 15.653 11.395 ( 17.274 -11.176 -7.202) 21.798 11.871 ( 6.974 5.332 -14.681) 17.105 12.136 ( -6.477 -4.400 -4.915) 9.245 12.365 ( -6.207 -9.239 -6.176) 12.729 13.069 ( -1.308 -1.789 10.177) 10.416 13.377 ( -6.522 -6.174 0.083) 8.981 14.138 ( 13.051 15.541 -1.874) 20.380 14.534 ( 7.805 -2.999 4.377) 9.438 14.882 ( -4.223 18.529 0.512) 19.011 15.047 ( -5.203 -3.890 9.294) 11.340 16.619 ( 5.485 -0.562 2.826) 6.195 17.132 ( -6.021 9.665 -1.290) 11.460 17.442 ( 7.493 -6.148 -7.659) 12.353 17.639 ( -0.255 -3.621 -2.088) 4.188 17.966 ( 0.688 -3.069 2.642) 4.108 18.049 ( 0.049 -4.985 -1.479) 5.200 18.269 ( -10.336 -13.967 0.779) 17.393 18.552 ( -12.103 -11.919 -1.541) 17.057 ======================= Grid point 280 (60/84) ======================= q-point: ( 0.45 0.27 0.33) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.46e-03 1.46e-03 1.46e-03 1.46e-03 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 5.87e-04 5.87e-04 Number of triplets: 364 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.987 ( 13.542 4.847 4.106) 14.958 3.145 ( 1.725 6.604 1.164) 6.924 3.247 ( 8.096 5.765 3.097) 10.410 3.357 ( 3.667 4.886 -3.627) 7.104 3.559 ( -7.509 -4.437 0.435) 8.733 3.607 ( -7.653 -6.096 -4.101) 10.609 3.931 ( 3.303 -2.215 2.544) 4.721 4.017 ( -2.909 4.958 2.086) 6.115 4.074 ( 6.181 7.670 0.841) 9.887 4.147 ( -0.675 7.732 2.416) 8.129 4.994 ( 3.463 -9.238 3.680) 10.530 5.059 ( -3.349 -10.590 2.143) 11.312 5.842 ( -0.471 -16.512 -1.865) 16.623 5.927 ( -7.098 -10.551 -3.085) 13.085 6.205 ( -0.208 -2.361 0.674) 2.464 6.255 ( -5.595 -5.255 0.938) 7.733 7.198 ( 2.197 -5.536 -0.917) 6.026 7.260 ( -3.920 -5.118 0.082) 6.447 7.488 ( 6.637 -11.452 4.737) 14.059 7.626 ( -5.522 -8.895 1.894) 10.639 7.800 ( 1.658 -8.306 0.317) 8.476 7.879 ( -5.466 -8.246 -1.242) 9.971 8.260 ( 2.978 -5.480 1.477) 6.410 8.339 ( -4.871 -3.372 -0.079) 5.924 8.525 ( 18.065 16.435 -4.976) 24.924 8.887 ( -9.655 10.000 -4.200) 14.521 8.914 ( -5.123 7.647 -3.349) 9.795 9.035 ( -9.035 5.363 -2.237) 10.743 9.577 ( 7.642 10.968 -3.667) 13.861 9.722 ( -6.786 12.001 -2.986) 14.106 10.087 ( 12.914 14.454 5.337) 20.104 10.202 ( 1.319 2.234 7.674) 8.101 10.382 ( 1.560 -0.676 7.122) 7.322 10.426 ( 3.331 -3.206 2.108) 5.081 10.541 ( -2.600 4.671 5.406) 7.602 10.670 ( -9.665 2.758 5.027) 11.238 11.722 ( 14.903 -9.950 -9.439) 20.253 11.953 ( -6.017 -3.707 -10.714) 12.835 12.046 ( 4.364 -0.579 -10.119) 11.035 12.206 ( -9.181 -5.297 -8.492) 13.582 13.105 ( 4.796 -5.154 8.636) 11.142 13.234 ( -7.429 -7.144 4.703) 11.328 14.418 ( 14.374 20.573 -1.093) 25.121 14.652 ( -3.594 8.974 2.623) 10.017 14.772 ( 1.059 8.749 3.004) 9.311 14.913 ( -7.982 -5.299 7.627) 12.245 16.770 ( 9.381 1.736 2.145) 9.778 16.968 ( -9.790 6.711 1.345) 11.945 17.571 ( 4.818 -6.257 -7.944) 11.201 17.628 ( -1.270 -4.991 -5.159) 7.289 17.993 ( 2.394 -5.541 1.441) 6.205 18.069 ( -3.409 -5.269 -0.397) 6.289 18.149 ( 3.766 -14.896 1.363) 15.425 18.320 ( -10.866 -11.969 -0.238) 16.168 ======================= Grid point 290 (61/84) ======================= q-point: ( 0.36 0.36 0.33) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.46e-03 1.46e-03 1.46e-03 1.46e-03 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 5.87e-04 5.87e-04 Number of triplets: 204 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.846 ( 9.995 9.995 7.315) 15.916 3.113 ( 8.571 8.571 7.318) 14.159 3.235 ( 6.653 6.653 -10.388) 14.016 3.345 ( 2.505 2.505 -2.669) 4.435 3.624 ( -6.346 -6.346 -1.345) 9.075 3.741 ( -5.633 -5.633 1.375) 8.084 3.764 ( -3.735 -3.735 2.539) 5.861 4.090 ( 11.093 11.093 -0.082) 15.688 4.155 ( -4.546 -4.546 7.016) 9.516 4.235 ( 12.068 12.068 -1.411) 17.125 4.862 ( -0.260 -0.260 4.042) 4.059 4.982 ( -6.179 -6.179 0.708) 8.768 5.637 ( -14.065 -14.065 -1.048) 19.919 5.906 ( -10.744 -10.744 -2.853) 15.460 6.201 ( -2.229 -2.229 0.849) 3.265 6.267 ( -5.805 -5.805 0.266) 8.214 7.107 ( -2.207 -2.207 -1.267) 3.369 7.258 ( -5.664 -5.664 -0.250) 8.015 7.279 ( -2.024 -2.024 5.935) 6.588 7.629 ( -12.505 -12.505 6.432) 18.819 7.656 ( 1.743 1.743 -3.386) 4.188 7.857 ( -4.963 -4.963 -2.339) 7.398 8.153 ( -1.362 -1.362 1.809) 2.643 8.359 ( -7.238 -7.238 -0.548) 10.250 8.508 ( 18.692 18.692 -5.541) 27.008 8.855 ( 2.921 2.921 -3.325) 5.303 9.254 ( -1.843 -1.843 -2.698) 3.751 9.396 ( 0.381 0.381 -5.477) 5.503 9.592 ( 8.884 8.884 -3.305) 12.991 10.012 ( 3.018 3.018 -0.972) 4.377 10.072 ( 6.838 6.838 2.786) 10.064 10.125 ( 3.544 3.544 13.931) 14.805 10.170 ( 4.686 4.686 3.701) 7.590 10.379 ( 0.483 0.483 8.481) 8.509 10.607 ( -4.961 -4.961 1.799) 7.243 11.161 ( 1.140 1.140 -22.977) 23.033 11.173 ( 3.630 3.630 19.234) 19.907 11.972 ( 4.734 4.734 -15.984) 17.329 12.011 ( -8.682 -8.682 -8.665) 15.028 12.215 ( -5.188 -5.188 -8.839) 11.488 13.018 ( -2.618 -2.618 10.672) 11.296 13.235 ( -7.743 -7.743 3.413) 11.470 14.483 ( 18.024 18.024 -0.963) 25.508 14.530 ( 2.431 2.431 4.031) 5.298 14.936 ( -5.414 -5.414 7.802) 10.931 15.185 ( 8.796 8.796 -0.029) 12.439 16.610 ( 1.311 1.311 4.212) 4.602 17.288 ( -4.729 -4.729 2.200) 7.041 17.324 ( 3.548 3.548 -5.564) 7.492 17.570 ( -3.417 -3.417 -5.877) 7.609 17.910 ( -2.511 -2.511 1.590) 3.891 17.944 ( -4.928 -4.928 -1.528) 7.134 18.050 ( -6.473 -6.473 -1.514) 9.279 18.323 ( -11.023 -11.023 0.430) 15.595 ======================= Grid point 291 (62/84) ======================= q-point: ( 0.45 0.36 0.33) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.46e-03 1.46e-03 1.46e-03 1.46e-03 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 5.87e-04 5.87e-04 Number of triplets: 364 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 3.060 ( 10.851 2.587 4.915) 12.190 3.227 ( -2.561 1.238 1.664) 3.296 3.323 ( 5.014 1.894 1.426) 5.546 3.386 ( 3.121 -4.194 -5.349) 7.479 3.508 ( -4.727 2.084 -0.539) 5.194 3.561 ( -8.259 2.548 -0.756) 8.676 3.823 ( 7.125 -6.741 3.746) 10.499 4.003 ( -9.589 -4.635 5.721) 12.090 4.303 ( 9.254 13.316 -0.016) 16.216 4.392 ( 1.957 13.721 -0.739) 13.880 4.861 ( -0.068 -3.838 2.443) 4.550 4.889 ( -3.131 -6.259 0.992) 7.068 5.504 ( 1.875 -16.110 -0.746) 16.236 5.665 ( -11.980 -14.703 -1.159) 19.001 6.170 ( -0.532 -1.457 0.401) 1.602 6.188 ( -2.358 -2.274 -0.138) 3.279 7.096 ( 1.211 -4.175 -1.145) 4.496 7.153 ( -4.335 -5.120 -0.670) 6.742 7.294 ( 3.216 -7.453 5.390) 9.744 7.410 ( -8.555 -10.771 5.401) 14.778 7.712 ( 3.327 -1.297 -2.263) 4.228 7.781 ( -3.457 -2.960 -1.973) 4.960 8.162 ( 2.173 -3.726 0.839) 4.394 8.234 ( -5.018 -5.512 -0.048) 7.454 8.893 ( 19.148 19.009 -5.250) 27.487 8.972 ( 8.151 6.350 -2.316) 10.589 9.146 ( -8.184 4.882 -2.427) 9.834 9.239 ( -14.190 14.329 -4.978) 20.772 9.777 ( 9.014 8.888 -2.489) 12.901 9.936 ( -6.728 9.311 -1.832) 11.633 10.162 ( 4.251 -3.390 9.842) 11.244 10.225 ( 0.900 -2.186 7.890) 8.237 10.265 ( 5.018 -7.556 4.707) 10.219 10.401 ( -4.806 -4.729 1.606) 6.931 10.626 ( 11.914 11.314 5.441) 17.308 10.908 ( -14.154 15.592 0.611) 21.067 11.496 ( 15.954 -12.471 -4.840) 20.820 11.789 ( -13.188 -11.672 -8.278) 19.460 12.063 ( 4.245 1.725 -14.879) 15.568 12.139 ( -3.369 -1.636 -12.576) 13.122 13.002 ( 1.683 -4.856 9.607) 10.895 13.088 ( -6.459 -7.221 6.697) 11.777 14.615 ( 5.577 -2.522 4.674) 7.702 14.713 ( -1.159 0.220 4.482) 4.634 14.944 ( 11.929 17.161 1.131) 20.930 15.189 ( -8.127 21.544 -0.003) 23.026 16.738 ( 11.941 -5.208 4.632) 13.826 17.035 ( -15.920 -2.538 5.226) 16.947 17.446 ( 4.794 -4.640 -6.961) 9.642 17.513 ( -2.498 -5.622 -8.653) 10.617 17.880 ( -0.180 -7.884 -0.783) 7.925 17.890 ( -1.156 -4.385 -0.291) 4.544 18.007 ( 2.073 -3.363 0.557) 3.990 18.123 ( -8.663 -7.980 1.151) 11.835 ======================= Grid point 302 (63/84) ======================= q-point: ( 0.45 0.45 0.33) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.46e-03 1.46e-03 1.46e-03 1.46e-03 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 5.87e-04 5.87e-04 Number of triplets: 204 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 3.108 ( 2.885 2.885 4.603) 6.151 3.185 ( -4.407 -4.407 2.989) 6.912 3.327 ( -0.284 -0.284 -5.671) 5.685 3.336 ( -0.668 -0.668 -1.971) 2.185 3.573 ( 4.599 4.599 0.423) 6.518 3.681 ( 1.146 1.146 -0.455) 1.683 3.692 ( 0.670 0.670 6.372) 6.442 3.863 ( -8.713 -8.713 5.028) 13.308 4.562 ( 11.178 11.178 0.126) 15.808 4.617 ( 6.738 6.738 -0.814) 9.564 4.804 ( -2.390 -2.390 0.461) 3.411 4.818 ( -2.132 -2.132 1.507) 3.371 5.272 ( -4.258 -4.258 -0.113) 6.022 5.382 ( -12.432 -12.432 -0.219) 17.584 6.148 ( -0.568 -0.568 0.128) 0.814 6.154 ( -1.094 -1.094 -0.113) 1.551 7.046 ( -0.623 -0.623 -1.551) 1.783 7.070 ( -2.892 -2.892 -1.556) 4.375 7.206 ( -1.199 -1.199 5.794) 6.037 7.247 ( -5.246 -5.246 5.605) 9.298 7.712 ( 0.844 0.844 -1.700) 2.077 7.738 ( -1.636 -1.636 -1.500) 2.758 8.122 ( -0.318 -0.318 0.249) 0.514 8.148 ( -2.920 -2.920 -0.070) 4.130 9.108 ( 6.421 6.421 -2.401) 9.392 9.189 ( -1.042 -1.042 -2.649) 3.032 9.239 ( 14.460 14.460 -5.443) 21.162 9.402 ( 0.001 0.001 -6.249) 6.249 9.936 ( 7.788 7.788 0.707) 11.037 10.094 ( -1.600 -1.600 2.648) 3.483 10.095 ( 1.082 1.082 -1.012) 1.834 10.117 ( -0.836 -0.836 13.075) 13.128 10.161 ( -3.603 -3.603 9.430) 10.719 10.253 ( -8.303 -8.303 2.546) 12.015 10.915 ( 15.511 15.511 -2.205) 22.047 11.179 ( -0.224 -0.224 -24.843) 24.845 11.268 ( 1.184 1.184 19.289) 19.362 11.527 ( -14.167 -14.167 -2.996) 20.258 12.099 ( 1.619 1.619 -16.044) 16.207 12.121 ( -0.643 -0.643 -15.317) 15.344 12.934 ( -1.271 -1.271 9.660) 9.826 12.966 ( -4.359 -4.359 8.517) 10.514 14.599 ( 0.936 0.936 4.374) 4.570 14.646 ( -3.585 -3.585 4.795) 6.978 15.337 ( 17.278 17.278 -0.003) 24.435 15.488 ( 4.899 4.899 0.060) 6.929 16.649 ( 0.538 0.538 5.021) 5.078 16.829 ( -14.502 -14.502 5.846) 21.326 17.427 ( 1.425 1.425 -6.401) 6.711 17.452 ( -1.213 -1.213 -8.019) 8.201 17.804 ( -0.717 -0.717 -1.271) 1.626 17.825 ( -2.334 -2.334 -0.959) 3.437 17.967 ( -0.427 -0.427 0.825) 1.022 18.002 ( -4.057 -4.057 1.112) 5.845 ======================= Grid point 363 (64/84) ======================= q-point: ( 0.00 0.00 -0.50) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.46e-03 1.46e-03 1.46e-03 1.46e-03 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 5.87e-04 5.87e-04 Number of triplets: 42 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.568 ( 0.000 0.000 -0.000) 0.000 1.568 ( 0.000 0.000 -0.000) 0.000 1.604 ( 0.000 0.000 0.000) 0.000 1.604 ( 0.000 0.000 0.000) 0.000 2.532 ( -0.000 -0.000 -14.117) 14.117 2.532 ( 0.000 0.000 14.117) 14.117 2.895 ( 0.000 0.000 -40.348) 40.348 2.895 ( 0.000 0.000 40.348) 40.348 4.909 ( 0.000 0.000 0.000) 0.000 4.909 ( 0.000 0.000 0.000) 0.000 4.985 ( -0.000 -0.000 0.000) 0.000 4.985 ( 0.000 0.000 0.000) 0.000 6.540 ( 0.000 0.000 -11.240) 11.240 6.540 ( 0.000 0.000 11.240) 11.240 7.027 ( 0.000 0.000 0.000) 0.000 7.027 ( 0.000 0.000 0.000) 0.000 7.356 ( 0.000 0.000 0.000) 0.000 7.356 ( 0.000 0.000 0.000) 0.000 7.421 ( 0.000 0.000 -0.000) 0.000 7.421 ( -0.000 -0.000 -0.000) 0.000 8.113 ( 0.000 0.000 -22.688) 22.688 8.113 ( 0.000 0.000 22.688) 22.688 8.692 ( -0.000 -0.000 0.000) 0.000 8.692 ( -0.000 -0.000 0.000) 0.000 9.031 ( 0.000 0.000 0.000) 0.000 9.031 ( -0.000 -0.000 0.000) 0.000 9.425 ( 0.000 0.000 0.000) 0.000 9.425 ( -0.000 -0.000 0.000) 0.000 9.545 ( 0.000 0.000 -3.671) 3.671 9.545 ( 0.000 0.000 3.671) 3.671 10.061 ( 0.000 0.000 -17.495) 17.495 10.061 ( 0.000 0.000 17.495) 17.495 10.312 ( 0.000 0.000 -4.201) 4.201 10.312 ( -0.000 -0.000 4.201) 4.201 10.546 ( 0.000 0.000 0.000) 0.000 10.546 ( -0.000 -0.000 0.000) 0.000 10.596 ( 0.000 0.000 -0.000) 0.000 10.596 ( -0.000 -0.000 -0.000) 0.000 12.549 ( 0.000 0.000 -10.657) 10.657 12.549 ( 0.000 0.000 10.657) 10.657 13.640 ( 0.000 0.000 -9.441) 9.441 13.640 ( 0.000 0.000 9.441) 9.441 14.210 ( 0.000 0.000 0.000) 0.000 14.210 ( 0.000 0.000 0.000) 0.000 15.310 ( 0.000 0.000 -15.288) 15.288 15.310 ( -0.000 -0.000 15.288) 15.288 16.477 ( 0.000 0.000 0.000) 0.000 16.477 ( -0.000 -0.000 0.000) 0.000 16.856 ( 0.000 0.000 0.000) 0.000 16.856 ( 0.000 0.000 0.000) 0.000 18.089 ( -0.000 -0.000 -4.571) 4.571 18.089 ( 0.000 0.000 4.571) 4.571 19.663 ( 0.000 0.000 -4.186) 4.186 19.663 ( 0.000 0.000 4.186) 4.186 ======================= Grid point 365 (65/84) ======================= q-point: ( 0.09 0.00 -0.50) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.46e-03 1.46e-03 1.46e-03 1.46e-03 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 5.87e-04 5.87e-04 Number of triplets: 132 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.694 ( 11.058 0.000 -19.997) 22.851 1.694 ( 11.058 0.000 19.997) 22.851 1.745 ( 13.912 0.000 -20.691) 24.933 1.745 ( 13.912 0.000 20.691) 24.933 2.620 ( 8.348 0.000 -12.933) 15.393 2.620 ( 8.348 0.000 12.933) 15.393 2.975 ( 8.231 0.000 -36.111) 37.037 2.975 ( 8.231 0.000 36.111) 37.037 4.897 ( -5.042 0.000 -7.165) 8.762 4.897 ( -5.042 0.000 7.165) 8.762 4.986 ( 3.695 0.000 -6.734) 7.681 4.986 ( 3.695 0.000 6.734) 7.681 6.493 ( -4.451 0.000 -9.888) 10.844 6.493 ( -4.451 0.000 9.888) 10.844 7.036 ( 0.735 0.000 -0.681) 1.002 7.036 ( 0.735 0.000 0.681) 1.002 7.352 ( -1.137 0.000 -2.362) 2.621 7.352 ( -1.137 0.000 2.362) 2.621 7.548 ( 11.924 0.000 -1.519) 12.020 7.548 ( 11.924 0.000 1.519) 12.020 8.111 ( -0.024 0.000 -20.116) 20.116 8.111 ( -0.024 0.000 20.116) 20.116 8.740 ( 4.656 0.000 -2.261) 5.176 8.740 ( 4.656 0.000 2.261) 5.176 8.891 ( -12.840 0.000 -0.002) 12.840 8.891 ( -12.840 0.000 0.002) 12.840 9.363 ( -5.062 0.000 -0.031) 5.062 9.363 ( -5.062 0.000 0.031) 5.062 9.476 ( -7.439 0.000 -2.704) 7.916 9.476 ( -7.439 0.000 2.704) 7.916 10.060 ( -0.316 0.000 -9.097) 9.102 10.060 ( -0.316 0.000 9.097) 9.102 10.221 ( -6.252 0.000 -3.848) 7.342 10.221 ( -6.252 0.000 3.848) 7.342 10.600 ( 2.081 0.000 -14.234) 14.385 10.600 ( 2.081 0.000 14.234) 14.385 10.738 ( 13.992 0.000 -10.047) 17.225 10.738 ( 13.992 0.000 10.047) 17.225 12.607 ( 5.473 0.000 -9.255) 10.753 12.607 ( 5.473 0.000 9.255) 10.753 13.536 ( -9.292 0.000 -3.005) 9.766 13.536 ( -9.292 0.000 3.005) 9.766 14.306 ( 7.362 0.000 -0.236) 7.366 14.306 ( 7.362 0.000 0.236) 7.366 14.993 ( -22.941 0.000 -12.797) 26.269 14.993 ( -22.941 0.000 12.797) 26.269 16.663 ( 7.670 0.000 -0.442) 7.683 16.663 ( 7.670 0.000 0.442) 7.683 16.959 ( 13.800 0.000 -1.368) 13.868 16.959 ( 13.800 0.000 1.368) 13.868 18.091 ( 0.180 0.000 -4.420) 4.424 18.091 ( 0.180 0.000 4.420) 4.424 19.568 ( -8.903 0.000 -3.566) 9.591 19.568 ( -8.903 0.000 3.566) 9.591 ======================= Grid point 367 (66/84) ======================= q-point: ( 0.18 0.00 -0.50) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.46e-03 1.46e-03 1.46e-03 1.46e-03 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 5.87e-04 5.87e-04 Number of triplets: 132 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.974 ( 16.259 0.000 -17.446) 23.848 1.974 ( 16.259 0.000 17.446) 23.848 2.089 ( 19.063 0.000 -20.712) 28.149 2.089 ( 19.063 0.000 20.712) 28.149 2.835 ( 12.605 0.000 -11.121) 16.810 2.835 ( 12.605 0.000 11.121) 16.810 3.226 ( 16.645 0.000 -24.346) 29.492 3.226 ( 16.645 0.000 24.346) 29.492 4.720 ( -11.805 0.000 -6.552) 13.502 4.720 ( -11.805 0.000 6.552) 13.502 5.113 ( 8.162 0.000 -4.671) 9.404 5.113 ( 8.162 0.000 4.671) 9.404 6.376 ( -6.918 0.000 -7.024) 9.859 6.376 ( -6.918 0.000 7.024) 9.859 7.043 ( -0.600 0.000 -1.722) 1.823 7.043 ( -0.600 0.000 1.722) 1.823 7.306 ( -3.230 0.000 -1.947) 3.771 7.306 ( -3.230 0.000 1.947) 3.771 7.812 ( 12.704 0.000 -0.102) 12.705 7.812 ( 12.704 0.000 0.102) 12.705 8.132 ( 2.763 0.000 -16.628) 16.856 8.132 ( 2.763 0.000 16.628) 16.856 8.573 ( -17.126 0.000 -0.621) 17.137 8.573 ( -17.126 0.000 0.621) 17.137 8.858 ( 4.383 0.000 -1.890) 4.773 8.858 ( 4.383 0.000 1.890) 4.773 9.251 ( -5.764 0.000 -0.080) 5.764 9.251 ( -5.764 0.000 0.080) 5.764 9.290 ( -8.786 0.000 -0.013) 8.786 9.290 ( -8.786 0.000 0.013) 8.786 9.975 ( -8.753 0.000 -9.232) 12.722 9.975 ( -8.753 0.000 9.232) 12.722 10.153 ( -0.493 0.000 -0.068) 0.497 10.153 ( -0.493 0.000 0.068) 0.497 10.645 ( 2.415 0.000 -8.307) 8.651 10.645 ( 2.415 0.000 8.307) 8.651 11.052 ( 16.508 0.000 -2.292) 16.666 11.052 ( 16.508 0.000 2.292) 16.666 12.738 ( 6.469 0.000 -5.990) 8.816 12.738 ( 6.469 0.000 5.990) 8.816 13.311 ( -12.266 0.000 -5.042) 13.262 13.311 ( -12.266 0.000 5.042) 13.262 14.321 ( -10.285 0.000 -2.286) 10.536 14.321 ( -10.285 0.000 2.286) 10.536 14.732 ( 2.232 0.000 -1.871) 2.912 14.732 ( 2.232 0.000 1.871) 2.912 16.700 ( -1.062 0.000 -0.360) 1.122 16.700 ( -1.062 0.000 0.360) 1.122 17.308 ( 16.905 0.000 -1.064) 16.939 17.308 ( 16.905 0.000 1.064) 16.939 18.098 ( 0.630 0.000 -4.034) 4.083 18.098 ( 0.630 0.000 4.034) 4.083 19.348 ( -12.311 0.000 -3.915) 12.919 19.348 ( -12.311 0.000 3.915) 12.919 ======================= Grid point 369 (67/84) ======================= q-point: ( 0.27 0.00 -0.50) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.46e-03 1.46e-03 1.46e-03 1.46e-03 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 5.87e-04 5.87e-04 Number of triplets: 132 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.303 ( 15.892 0.000 -11.482) 19.606 2.303 ( 15.892 0.000 11.482) 19.606 2.466 ( 18.499 0.000 -17.343) 25.358 2.466 ( 18.499 0.000 17.343) 25.358 3.103 ( 13.923 0.000 -8.165) 16.141 3.103 ( 13.923 0.000 8.165) 16.141 3.600 ( 19.688 0.000 -12.184) 23.153 3.600 ( 19.688 0.000 12.184) 23.153 4.445 ( -15.435 0.000 -6.614) 16.793 4.445 ( -15.435 0.000 6.614) 16.793 5.292 ( 9.529 0.000 -3.045) 10.003 5.292 ( 9.529 0.000 3.045) 10.003 6.236 ( -6.748 0.000 -3.799) 7.744 6.236 ( -6.748 0.000 3.799) 7.744 6.973 ( -6.994 0.000 -0.445) 7.008 6.973 ( -6.994 0.000 0.445) 7.008 7.261 ( -0.255 0.000 -0.181) 0.313 7.261 ( -0.255 0.000 0.181) 0.313 7.987 ( 1.449 0.000 -0.635) 1.581 7.987 ( 1.449 0.000 0.635) 1.581 8.203 ( 1.233 0.000 -3.254) 3.479 8.203 ( 1.233 0.000 3.254) 3.479 8.313 ( -1.818 0.000 -7.960) 8.165 8.313 ( -1.818 0.000 7.960) 8.165 8.772 ( -12.539 0.000 -3.545) 13.031 8.772 ( -12.539 0.000 3.545) 13.031 9.142 ( -5.356 0.000 -0.499) 5.379 9.142 ( -5.356 0.000 0.499) 5.379 9.271 ( 6.006 0.000 -11.007) 12.539 9.271 ( 6.006 0.000 11.007) 12.539 9.773 ( -10.336 0.000 -11.652) 15.576 9.773 ( -10.336 0.000 11.652) 15.576 10.136 ( -1.963 0.000 -1.955) 2.770 10.136 ( -1.963 0.000 1.955) 2.770 10.693 ( 2.291 0.000 -4.182) 4.769 10.693 ( 2.291 0.000 4.182) 4.769 11.373 ( 15.498 0.000 -2.194) 15.652 11.373 ( 15.498 0.000 2.194) 15.652 12.755 ( -8.109 0.000 -5.458) 9.775 12.755 ( -8.109 0.000 5.458) 9.775 13.162 ( 1.122 0.000 -13.401) 13.448 13.162 ( 1.122 0.000 13.401) 13.448 14.077 ( -11.072 0.000 -0.003) 11.072 14.077 ( -11.072 0.000 0.003) 11.072 14.893 ( 9.843 0.000 -0.031) 9.843 14.893 ( 9.843 0.000 0.031) 9.843 16.665 ( -2.002 0.000 -0.059) 2.002 16.665 ( -2.002 0.000 0.059) 2.002 17.572 ( 9.404 0.000 -4.168) 10.286 17.572 ( 9.404 0.000 4.168) 10.286 18.120 ( 1.581 0.000 -3.624) 3.954 18.120 ( 1.581 0.000 3.624) 3.954 19.110 ( -10.993 0.000 -6.176) 12.609 19.110 ( -10.993 0.000 6.176) 12.609 ======================= Grid point 371 (68/84) ======================= q-point: ( 0.36 0.00 -0.50) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.46e-03 1.46e-03 1.46e-03 1.46e-03 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 5.87e-04 5.87e-04 Number of triplets: 132 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.577 ( 11.163 0.000 -6.126) 12.733 2.577 ( 11.163 0.000 6.126) 12.733 2.817 ( 16.573 0.000 -12.789) 20.934 2.817 ( 16.573 0.000 12.789) 20.934 3.365 ( 11.584 0.000 -4.224) 12.331 3.365 ( 11.584 0.000 4.224) 12.331 3.958 ( 15.137 0.000 -4.518) 15.797 3.958 ( 15.137 0.000 4.518) 15.797 4.127 ( -15.941 0.000 -6.514) 17.221 4.127 ( -15.941 0.000 6.514) 17.221 5.476 ( 8.519 0.000 -1.431) 8.638 5.476 ( 8.519 0.000 1.431) 8.638 6.121 ( -4.606 0.000 -0.954) 4.704 6.121 ( -4.606 0.000 0.954) 4.704 6.799 ( -9.102 0.000 -0.092) 9.103 6.799 ( -9.102 0.000 0.092) 9.103 7.290 ( 2.470 0.000 -0.002) 2.470 7.290 ( 2.470 0.000 0.002) 2.470 7.826 ( -11.140 0.000 -0.198) 11.142 7.826 ( -11.140 0.000 0.198) 11.142 8.290 ( 6.218 0.000 -0.747) 6.262 8.290 ( 6.218 0.000 0.747) 6.262 8.448 ( 7.530 0.000 -2.596) 7.965 8.448 ( 7.530 0.000 2.596) 7.965 8.493 ( -10.546 0.000 -1.378) 10.636 8.493 ( -10.546 0.000 1.378) 10.636 9.050 ( -3.781 0.000 -0.386) 3.800 9.050 ( -3.781 0.000 0.386) 3.800 9.312 ( -6.378 0.000 -9.069) 11.087 9.312 ( -6.378 0.000 9.069) 11.087 9.662 ( 2.357 0.000 -13.472) 13.677 9.662 ( 2.357 0.000 13.472) 13.677 10.069 ( -4.719 0.000 -5.439) 7.201 10.069 ( -4.719 0.000 5.439) 7.201 10.733 ( 1.648 0.000 -2.000) 2.592 10.733 ( 1.648 0.000 2.000) 2.592 11.664 ( 13.862 0.000 -5.266) 14.828 11.664 ( 13.862 0.000 5.266) 14.828 12.493 ( -15.129 0.000 -9.571) 17.902 12.493 ( -15.129 0.000 9.571) 17.902 13.291 ( 8.751 0.000 -9.612) 12.999 13.291 ( 8.751 0.000 9.612) 12.999 13.894 ( -7.820 0.000 -3.470) 8.555 13.894 ( -7.820 0.000 3.470) 8.555 15.067 ( 7.140 0.000 -0.009) 7.140 15.067 ( 7.140 0.000 0.009) 7.140 16.629 ( -1.575 0.000 -0.001) 1.575 16.629 ( -1.575 0.000 0.001) 1.575 17.691 ( 3.145 0.000 -5.454) 6.295 17.691 ( 3.145 0.000 5.454) 6.295 18.160 ( 2.233 0.000 -3.286) 3.973 18.160 ( 2.233 0.000 3.286) 3.973 18.926 ( -7.243 0.000 -7.012) 10.081 18.926 ( -7.243 0.000 7.012) 10.081 ======================= Grid point 373 (69/84) ======================= q-point: ( 0.45 0.00 -0.50) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.46e-03 1.46e-03 1.46e-03 1.46e-03 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 5.87e-04 5.87e-04 Number of triplets: 132 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.731 ( 4.001 0.000 -1.988) 4.467 2.731 ( 4.001 0.000 1.988) 4.467 3.098 ( 9.900 0.000 -6.362) 11.768 3.098 ( 9.900 0.000 6.362) 11.768 3.524 ( 3.523 0.000 -0.531) 3.563 3.524 ( 3.523 0.000 0.531) 3.563 3.858 ( -8.794 0.000 -3.724) 9.550 3.858 ( -8.794 0.000 3.724) 9.550 4.169 ( 5.561 0.000 -0.857) 5.627 4.169 ( 5.561 0.000 0.857) 5.627 5.607 ( 3.831 0.000 -0.293) 3.842 5.607 ( 3.831 0.000 0.293) 3.842 6.057 ( -1.706 0.000 -0.005) 1.706 6.057 ( -1.706 0.000 0.005) 1.706 6.659 ( -4.024 0.000 -0.085) 4.025 6.659 ( -4.024 0.000 0.085) 4.025 7.336 ( 1.644 0.000 -0.006) 1.644 7.336 ( 1.644 0.000 0.006) 1.644 7.661 ( -4.565 0.000 -0.098) 4.567 7.661 ( -4.565 0.000 0.098) 4.567 8.271 ( -6.233 0.000 -0.868) 6.293 8.271 ( -6.233 0.000 0.868) 6.293 8.379 ( 2.274 0.000 -0.573) 2.345 8.379 ( 2.274 0.000 0.573) 2.345 8.702 ( 12.204 0.000 -2.283) 12.416 8.702 ( 12.204 0.000 2.283) 12.416 8.997 ( -1.400 0.000 -0.149) 1.408 8.997 ( -1.400 0.000 0.149) 1.408 9.087 ( -12.319 0.000 -5.661) 13.558 9.087 ( -12.319 0.000 5.661) 13.558 9.791 ( 7.783 0.000 -11.511) 13.895 9.791 ( 7.783 0.000 11.511) 13.895 9.953 ( -6.617 0.000 -8.453) 10.735 9.953 ( -6.617 0.000 8.453) 10.735 10.756 ( 0.611 0.000 -0.630) 0.877 10.756 ( 0.611 0.000 0.630) 0.877 11.931 ( 13.198 0.000 -7.733) 15.296 11.931 ( 13.198 0.000 7.733) 15.296 12.201 ( -14.052 0.000 -9.580) 17.007 12.201 ( -14.052 0.000 9.580) 17.007 13.449 ( 5.801 0.000 -5.399) 7.925 13.449 ( 5.801 0.000 5.399) 7.925 13.762 ( -4.789 0.000 -4.012) 6.247 13.762 ( -4.789 0.000 4.012) 6.247 15.165 ( 2.553 0.000 -0.000) 2.553 15.165 ( 2.553 0.000 0.000) 2.553 16.607 ( -0.580 0.000 -0.008) 0.580 16.607 ( -0.580 0.000 0.008) 0.580 17.721 ( 0.458 0.000 -2.384) 2.428 17.721 ( 0.458 0.000 2.384) 2.428 18.196 ( 1.088 0.000 -1.584) 1.921 18.196 ( 1.088 0.000 1.584) 1.921 18.828 ( -2.513 0.000 -3.282) 4.133 18.828 ( -2.513 0.000 3.282) 4.133 ======================= Grid point 387 (70/84) ======================= q-point: ( 0.09 0.09 -0.50) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.46e-03 1.46e-03 1.46e-03 1.46e-03 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 5.87e-04 5.87e-04 Number of triplets: 132 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.724 ( 7.395 7.395 0.000) 10.458 1.743 ( 6.903 6.903 -0.000) 9.762 1.917 ( 13.982 13.982 0.000) 19.773 1.933 ( 13.617 13.617 -0.000) 19.257 2.700 ( 8.113 8.113 -0.000) 11.473 2.712 ( 8.372 8.372 0.000) 11.839 3.041 ( 7.279 7.279 -0.000) 10.295 3.065 ( 8.527 8.527 0.000) 12.059 4.875 ( -5.491 -5.491 -0.000) 7.765 4.909 ( -4.172 -4.172 -0.000) 5.899 4.912 ( 0.128 0.128 0.000) 0.181 5.027 ( 5.240 5.240 -0.000) 7.410 6.418 ( -4.780 -4.780 0.000) 6.760 6.507 ( -1.605 -1.605 -0.000) 2.270 6.987 ( -1.468 -1.468 0.000) 2.075 7.081 ( 1.099 1.099 -0.000) 1.555 7.347 ( -0.082 -0.082 0.000) 0.116 7.358 ( -2.825 -2.825 0.000) 3.995 7.441 ( 0.865 0.865 -0.000) 1.224 7.829 ( 17.225 17.225 0.000) 24.360 8.079 ( -1.238 -1.238 -0.000) 1.751 8.159 ( 3.258 3.258 0.000) 4.608 8.540 ( -19.352 -19.352 0.000) 27.368 8.638 ( -2.947 -2.947 -0.000) 4.168 8.906 ( 7.852 7.852 -0.000) 11.105 9.053 ( 0.654 0.654 -0.000) 0.925 9.186 ( -7.363 -7.363 0.000) 10.413 9.395 ( -2.222 -2.222 -0.000) 3.142 9.419 ( -5.228 -5.228 0.000) 7.394 9.546 ( 2.037 2.037 0.000) 2.881 9.858 ( -10.482 -10.482 -0.000) 14.824 9.970 ( -9.833 -9.833 0.000) 13.906 10.229 ( 4.142 4.142 0.000) 5.858 10.306 ( -0.561 -0.561 -0.000) 0.793 10.672 ( 1.986 1.986 -0.000) 2.809 10.735 ( 6.106 6.106 -0.000) 8.635 10.738 ( 8.345 8.345 0.000) 11.802 10.774 ( 6.282 6.282 0.000) 8.884 12.585 ( 1.397 1.397 -0.000) 1.975 12.709 ( 5.954 5.954 0.000) 8.420 13.363 ( -9.843 -9.843 0.000) 13.920 13.594 ( -2.719 -2.719 0.000) 3.845 14.243 ( 1.603 1.603 0.000) 2.267 14.315 ( -8.683 -8.683 -0.000) 12.280 14.790 ( -0.520 -0.520 -0.000) 0.735 15.048 ( -9.430 -9.430 0.000) 13.336 16.489 ( 0.615 0.615 0.000) 0.870 16.888 ( 1.602 1.602 0.000) 2.265 17.000 ( 5.208 5.208 0.000) 7.366 17.148 ( 18.639 18.639 0.000) 26.359 18.080 ( -0.453 -0.453 -0.000) 0.641 18.101 ( 0.415 0.415 0.000) 0.587 19.452 ( -9.495 -9.495 0.000) 13.428 19.510 ( -6.904 -6.904 -0.000) 9.764 ======================= Grid point 389 (71/84) ======================= q-point: ( 0.18 0.09 -0.50) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.46e-03 1.46e-03 1.46e-03 1.46e-03 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 5.87e-04 5.87e-04 Number of triplets: 242 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.963 ( 15.490 2.824 0.000) 15.745 1.980 ( 16.088 2.761 -0.000) 16.323 2.223 ( 16.000 11.155 0.000) 19.505 2.240 ( 16.407 10.928 -0.000) 19.713 2.918 ( 13.148 8.081 -0.000) 15.432 2.921 ( 11.853 8.112 0.000) 14.363 3.264 ( 14.823 5.369 -0.000) 15.766 3.312 ( 15.930 7.151 0.000) 17.462 4.695 ( -11.933 -3.449 -0.000) 12.421 4.718 ( -12.155 -0.325 0.000) 12.159 5.005 ( 6.436 -6.653 -0.000) 9.257 5.170 ( 8.380 2.732 -0.000) 8.814 6.311 ( -5.849 -3.511 0.000) 6.821 6.427 ( -6.042 1.607 -0.000) 6.252 6.977 ( -0.614 -3.821 0.000) 3.870 7.064 ( -3.070 -0.939 -0.000) 3.211 7.235 ( -7.133 -5.370 0.000) 8.929 7.346 ( -0.068 2.074 0.000) 2.075 7.549 ( 7.903 -9.003 -0.000) 11.979 8.027 ( -2.803 -5.620 -0.000) 6.280 8.113 ( -5.175 -6.424 0.000) 8.249 8.239 ( 4.070 4.836 -0.000) 6.321 8.251 ( 4.437 8.957 0.000) 9.995 8.644 ( 4.216 -9.571 -0.000) 10.458 8.862 ( -9.902 -1.080 -0.000) 9.961 8.957 ( -9.705 4.994 -0.000) 10.914 9.211 ( -0.686 7.120 -0.000) 7.153 9.281 ( 0.792 3.635 -0.000) 3.720 9.317 ( -5.297 1.342 0.000) 5.464 9.489 ( -6.910 9.228 0.000) 11.529 9.663 ( -9.642 -15.249 -0.000) 18.041 9.811 ( -6.664 -15.690 0.000) 17.046 10.263 ( -0.463 10.375 0.000) 10.385 10.307 ( 1.583 -0.302 -0.000) 1.612 10.623 ( -3.305 4.869 0.000) 5.885 10.789 ( 2.204 8.189 -0.000) 8.480 11.024 ( 15.008 -2.644 -0.000) 15.239 11.030 ( 16.386 -0.591 0.000) 16.397 12.653 ( 4.894 -3.573 -0.000) 6.060 12.790 ( -0.355 -0.649 -0.000) 0.740 13.184 ( -5.647 -4.046 -0.000) 6.947 13.430 ( -12.039 3.861 0.000) 12.643 14.079 ( -11.082 -10.862 -0.000) 15.517 14.367 ( 8.630 -4.295 0.000) 9.640 14.750 ( -15.880 5.831 0.000) 16.916 14.914 ( 9.173 9.816 0.000) 13.436 16.549 ( 2.550 -4.499 0.000) 5.172 16.876 ( -1.847 7.429 0.000) 7.656 17.183 ( 12.446 -3.940 0.000) 13.055 17.479 ( 13.063 8.314 0.000) 15.484 18.076 ( 0.116 -1.201 -0.000) 1.207 18.108 ( 0.422 0.075 0.000) 0.429 19.228 ( -12.111 -9.150 0.000) 15.179 19.322 ( -11.274 -4.791 -0.000) 12.250 ======================= Grid point 391 (72/84) ======================= q-point: ( 0.27 0.09 -0.50) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.46e-03 1.46e-03 1.46e-03 1.46e-03 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 5.87e-04 5.87e-04 Number of triplets: 242 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.293 ( 16.703 1.696 -0.000) 16.789 2.335 ( 18.287 2.228 0.000) 18.422 2.538 ( 15.723 7.823 0.000) 17.562 2.562 ( 15.729 7.178 -0.000) 17.290 3.163 ( 12.172 6.914 -0.000) 13.999 3.201 ( 14.722 8.354 0.000) 16.927 3.598 ( 17.555 1.918 -0.000) 17.659 3.660 ( 17.787 3.876 0.000) 18.204 4.419 ( -15.381 -2.803 0.000) 15.635 4.442 ( -15.127 -0.449 -0.000) 15.134 5.157 ( 8.564 -8.366 -0.000) 11.973 5.338 ( 8.087 0.091 -0.000) 8.088 6.195 ( -5.504 -1.882 0.000) 5.817 6.290 ( -7.182 2.694 -0.000) 7.671 6.879 ( -9.643 -8.447 0.000) 12.819 6.953 ( -7.893 -3.351 0.000) 8.575 7.174 ( 1.771 -3.862 0.000) 4.248 7.345 ( 0.028 4.041 0.000) 4.041 7.732 ( 10.240 -13.180 0.000) 16.690 7.801 ( -12.590 -13.820 0.000) 18.695 8.076 ( 1.973 -8.310 0.000) 8.541 8.262 ( -3.436 -0.055 -0.000) 3.436 8.422 ( 6.175 7.462 0.000) 9.686 8.684 ( -6.711 13.848 -0.000) 15.388 8.698 ( -14.833 1.470 0.000) 14.905 8.768 ( 4.857 5.047 -0.000) 7.004 9.041 ( -7.709 -1.185 0.000) 7.800 9.216 ( -4.257 -0.021 0.000) 4.257 9.334 ( -6.989 -2.538 0.000) 7.436 9.453 ( 5.520 6.856 0.000) 8.802 9.465 ( -9.130 -3.662 -0.000) 9.837 9.712 ( -1.056 -8.771 0.000) 8.834 10.219 ( -3.867 12.220 0.000) 12.817 10.348 ( 1.276 5.557 0.000) 5.702 10.575 ( -0.733 -2.344 0.000) 2.456 10.821 ( 0.738 5.750 0.000) 5.797 11.329 ( 15.179 -4.052 -0.000) 15.711 11.353 ( 15.890 -1.349 0.000) 15.948 12.637 ( -12.703 -8.295 -0.000) 15.172 12.721 ( -0.914 -5.214 -0.000) 5.294 13.209 ( -6.853 3.856 -0.000) 7.863 13.210 ( 6.389 4.231 0.000) 7.663 13.912 ( -6.115 -5.321 -0.000) 8.106 14.353 ( -11.662 15.053 0.000) 19.042 14.673 ( 9.405 -10.122 -0.000) 13.817 15.086 ( 7.325 7.992 -0.000) 10.842 16.574 ( 0.516 -2.431 0.000) 2.485 16.824 ( -3.271 8.826 0.000) 9.413 17.433 ( 11.369 -7.413 0.000) 13.572 17.659 ( 5.347 2.517 0.000) 5.910 18.089 ( 1.272 -1.880 -0.000) 2.270 18.122 ( 1.057 -0.807 0.000) 1.330 19.001 ( -10.156 -8.608 0.000) 13.313 19.089 ( -11.623 -4.094 -0.000) 12.323 ======================= Grid point 393 (73/84) ======================= q-point: ( 0.36 0.09 -0.50) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.46e-03 1.46e-03 1.46e-03 1.46e-03 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 5.87e-04 5.87e-04 Number of triplets: 242 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.594 ( 12.877 3.124 -0.000) 13.250 2.651 ( 12.283 5.383 0.000) 13.411 2.856 ( 16.096 4.204 0.000) 16.636 2.862 ( 14.337 4.107 -0.000) 14.914 3.391 ( 10.226 4.768 -0.000) 11.283 3.471 ( 11.429 8.129 0.000) 14.025 3.906 ( 10.897 -3.262 -0.000) 11.374 3.967 ( 10.567 -0.684 0.000) 10.589 4.113 ( -12.998 -1.128 -0.000) 13.047 4.146 ( -12.583 1.489 0.000) 12.671 5.333 ( 8.710 -9.542 -0.000) 12.920 5.477 ( 5.464 -3.993 -0.000) 6.768 6.100 ( -3.955 -0.957 0.000) 4.069 6.158 ( -5.762 1.998 0.000) 6.099 6.673 ( -9.326 -10.459 0.000) 14.013 6.769 ( -9.898 -4.704 0.000) 10.959 7.247 ( 4.432 -1.876 0.000) 4.812 7.349 ( 0.306 3.310 0.000) 3.324 7.625 ( -4.492 -7.113 0.000) 8.412 7.920 ( 4.438 -8.672 0.000) 9.741 8.138 ( -3.162 -5.053 0.000) 5.961 8.146 ( 4.682 -8.313 -0.000) 9.541 8.414 ( -12.416 1.676 -0.000) 12.528 8.460 ( -3.330 -3.047 0.000) 4.514 8.578 ( -5.511 10.590 0.000) 11.939 8.799 ( 0.891 15.788 0.000) 15.813 8.974 ( 1.038 0.600 0.000) 1.199 9.024 ( -12.705 -17.599 0.000) 21.706 9.273 ( -5.069 11.633 0.000) 12.689 9.394 ( -8.340 -6.405 0.000) 10.516 9.436 ( 9.053 -2.829 -0.000) 9.485 9.819 ( 7.762 7.810 -0.000) 11.011 10.120 ( -5.412 12.620 0.000) 13.731 10.324 ( -3.568 12.288 0.000) 12.795 10.608 ( 3.564 -6.962 0.000) 7.821 10.814 ( -1.491 2.782 0.000) 3.156 11.615 ( 13.501 -4.054 0.000) 14.097 11.659 ( 14.959 -0.997 -0.000) 14.992 12.369 ( -13.429 -6.813 -0.000) 15.058 12.552 ( -13.867 -0.086 0.000) 13.867 13.231 ( 6.773 -2.444 -0.000) 7.200 13.360 ( 7.500 3.557 0.000) 8.300 13.818 ( -3.479 -0.657 0.000) 3.541 14.117 ( -11.122 15.301 -0.000) 18.916 14.888 ( 10.672 -9.661 0.000) 14.395 15.187 ( 2.577 3.847 0.000) 4.630 16.587 ( 0.995 -0.111 0.000) 1.001 16.751 ( -3.866 7.923 0.000) 8.816 17.608 ( 6.082 -5.497 -0.000) 8.198 17.712 ( 0.696 -0.542 0.000) 0.883 18.127 ( 2.429 -2.111 -0.000) 3.219 18.153 ( 2.002 -1.711 0.000) 2.634 18.834 ( -6.634 -8.398 0.000) 10.702 18.880 ( -8.962 -5.289 -0.000) 10.406 ======================= Grid point 395 (74/84) ======================= q-point: ( 0.45 0.09 -0.50) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.46e-03 1.46e-03 1.46e-03 1.46e-03 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 5.87e-04 5.87e-04 Number of triplets: 242 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.783 ( 5.617 5.412 -0.000) 7.800 2.807 ( 3.315 6.680 0.000) 7.457 3.115 ( 9.678 2.262 0.000) 9.939 3.132 ( 9.214 2.840 -0.000) 9.641 3.543 ( 4.761 3.152 -0.000) 5.709 3.608 ( 0.730 6.365 0.000) 6.406 3.835 ( -7.492 -2.262 0.000) 7.826 3.842 ( -7.594 -1.129 -0.000) 7.677 4.153 ( 4.871 -0.907 -0.000) 4.955 4.164 ( 4.093 -1.286 0.000) 4.290 5.484 ( 5.805 -9.741 -0.000) 11.340 5.540 ( 0.413 -7.961 0.000) 7.972 6.047 ( -1.042 -0.785 0.000) 1.304 6.068 ( -3.085 0.250 0.000) 3.095 6.553 ( -2.039 -9.219 0.000) 9.441 6.598 ( -6.212 -6.614 0.000) 9.074 7.323 ( 2.702 -1.120 0.000) 2.925 7.350 ( -0.362 0.457 0.000) 0.583 7.632 ( 4.927 1.770 0.000) 5.236 7.793 ( -10.208 5.631 -0.000) 11.658 8.230 ( 1.909 -5.391 0.000) 5.719 8.247 ( -3.205 0.458 0.000) 3.238 8.303 ( 11.726 -13.372 0.000) 17.786 8.362 ( -2.326 1.903 0.000) 3.006 8.468 ( -3.489 -3.243 0.000) 4.763 8.649 ( -14.982 -17.241 0.000) 22.841 8.991 ( 7.994 0.076 -0.000) 7.995 9.042 ( 4.577 5.597 0.000) 7.230 9.162 ( -5.342 11.916 0.000) 13.058 9.201 ( -10.072 -2.162 0.000) 10.301 9.658 ( 11.429 2.560 0.000) 11.712 9.852 ( -6.471 6.162 0.000) 8.936 10.099 ( 5.043 14.308 0.000) 15.171 10.224 ( -6.129 13.739 -0.000) 15.044 10.690 ( 4.209 -4.641 0.000) 6.265 10.766 ( -3.241 -0.928 0.000) 3.372 11.869 ( 12.197 -4.121 0.000) 12.875 11.952 ( 14.477 -0.111 -0.000) 14.477 12.114 ( -12.043 -4.688 -0.000) 12.924 12.254 ( -15.264 1.112 0.000) 15.305 13.382 ( 6.986 -4.410 -0.000) 8.262 13.457 ( 0.722 -1.597 0.000) 1.753 13.796 ( 2.432 6.831 0.000) 7.251 13.918 ( -8.731 12.527 -0.000) 15.269 15.074 ( 7.703 -6.106 0.000) 9.830 15.183 ( -2.990 -1.228 0.000) 3.232 16.619 ( 2.293 2.575 0.000) 3.448 16.677 ( -3.453 5.501 0.000) 6.495 17.684 ( 2.064 -3.021 -0.000) 3.659 17.709 ( -0.708 -1.787 0.000) 1.922 18.174 ( 1.890 -1.637 -0.000) 2.501 18.186 ( 0.801 -1.599 0.000) 1.788 18.741 ( -2.417 -8.589 0.000) 8.923 18.751 ( -3.599 -7.569 -0.000) 8.381 ======================= Grid point 411 (75/84) ======================= q-point: ( 0.18 0.18 -0.50) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.46e-03 1.46e-03 1.46e-03 1.46e-03 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 5.87e-04 5.87e-04 Number of triplets: 132 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.106 ( 11.147 11.147 0.000) 15.765 2.128 ( 11.925 11.925 -0.000) 16.864 2.469 ( 13.079 13.079 0.000) 18.497 2.478 ( 12.472 12.472 -0.000) 17.638 3.127 ( 11.666 11.666 -0.000) 16.498 3.134 ( 13.059 13.059 0.000) 18.469 3.435 ( 11.308 11.308 -0.000) 15.992 3.501 ( 11.469 11.469 0.000) 16.219 4.562 ( -9.813 -9.813 -0.000) 13.878 4.653 ( -8.204 -8.204 0.000) 11.602 4.918 ( 0.118 0.118 -0.000) 0.167 5.237 ( 3.853 3.853 -0.000) 5.448 6.235 ( -4.038 -4.038 -0.000) 5.711 6.420 ( -2.621 -2.621 -0.000) 3.706 6.870 ( -8.528 -8.528 0.000) 12.061 6.998 ( -5.637 -5.637 -0.000) 7.972 7.116 ( -3.888 -3.888 0.000) 5.498 7.390 ( 2.204 2.204 0.000) 3.116 7.468 ( 0.202 0.202 0.000) 0.286 7.787 ( -13.962 -13.962 0.000) 19.745 7.966 ( -2.958 -2.958 0.000) 4.183 8.277 ( -2.474 -2.474 -0.000) 3.498 8.466 ( -5.115 -5.115 -0.000) 7.233 8.679 ( 21.010 21.010 0.000) 29.713 8.761 ( -2.192 -2.192 0.000) 3.099 8.975 ( -5.908 -5.908 0.000) 8.356 9.279 ( -0.329 -0.329 -0.000) 0.465 9.280 ( -18.034 -18.034 -0.000) 25.503 9.325 ( -0.995 -0.995 -0.000) 1.407 9.448 ( 0.860 0.860 0.000) 1.217 9.589 ( 2.022 2.022 -0.000) 2.859 9.685 ( 4.298 4.298 0.000) 6.078 10.247 ( -2.129 -2.129 -0.000) 3.010 10.406 ( 3.900 3.900 0.000) 5.516 10.688 ( -0.764 -0.764 -0.000) 1.080 10.940 ( 1.807 1.807 -0.000) 2.555 11.010 ( 7.077 7.077 -0.000) 10.009 11.113 ( 9.731 9.731 0.000) 13.762 12.607 ( -1.157 -1.157 0.000) 1.636 12.677 ( -9.730 -9.730 -0.000) 13.760 13.194 ( 4.385 4.385 -0.000) 6.201 13.421 ( -5.210 -5.210 0.000) 7.368 13.920 ( -5.309 -5.309 -0.000) 7.509 14.332 ( 2.783 2.783 0.000) 3.935 14.797 ( -2.093 -2.093 0.000) 2.961 15.091 ( 7.541 7.541 -0.000) 10.665 16.527 ( 1.281 1.281 0.000) 1.812 16.980 ( 3.001 3.001 0.000) 4.243 17.173 ( 3.264 3.264 0.000) 4.616 17.614 ( 4.927 4.927 0.000) 6.968 18.056 ( -0.750 -0.750 -0.000) 1.061 18.102 ( -0.591 -0.591 0.000) 0.836 19.011 ( -11.865 -11.865 0.000) 16.780 19.174 ( -9.600 -9.600 -0.000) 13.577 ======================= Grid point 413 (76/84) ======================= q-point: ( 0.27 0.18 -0.50) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.46e-03 1.46e-03 1.46e-03 1.46e-03 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 5.87e-04 5.87e-04 Number of triplets: 242 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.380 ( 15.520 6.920 0.000) 16.993 2.430 ( 17.474 7.629 -0.000) 19.067 2.725 ( 12.293 8.734 0.000) 15.080 2.731 ( 12.979 10.829 -0.000) 16.903 3.356 ( 10.810 11.648 -0.000) 15.891 3.415 ( 14.469 12.684 0.000) 19.241 3.676 ( 11.650 5.397 -0.000) 12.840 3.745 ( 12.210 4.399 0.000) 12.978 4.322 ( -13.732 -7.066 -0.000) 15.443 4.422 ( -13.199 -1.963 0.000) 13.344 4.993 ( 6.143 -7.019 -0.000) 9.327 5.306 ( 2.683 -3.029 -0.000) 4.047 6.153 ( -4.152 -2.463 -0.000) 4.828 6.327 ( -6.381 0.648 -0.000) 6.413 6.633 ( -13.428 -15.690 0.000) 20.651 6.844 ( -9.648 -7.558 0.000) 12.256 7.124 ( 3.415 -1.032 0.000) 3.568 7.424 ( 0.883 3.827 -0.000) 3.927 7.528 ( 5.397 -7.191 0.000) 8.991 7.580 ( -6.485 -7.916 0.000) 10.234 7.949 ( 1.563 -4.034 0.000) 4.326 8.152 ( -8.357 -9.078 0.000) 12.339 8.384 ( -2.612 -5.959 -0.000) 6.507 8.707 ( -9.227 2.609 0.000) 9.589 8.879 ( 2.167 -0.787 0.000) 2.306 8.909 ( -15.986 -20.307 -0.000) 25.844 9.082 ( 12.085 17.384 0.000) 21.172 9.156 ( -11.075 11.710 -0.000) 16.118 9.289 ( 0.763 2.783 0.000) 2.886 9.335 ( -6.031 -9.584 0.000) 11.324 9.675 ( -4.300 12.275 0.000) 13.006 9.814 ( 12.895 11.770 -0.000) 17.459 10.283 ( 5.334 -7.494 -0.000) 9.198 10.428 ( -1.425 7.799 0.000) 7.928 10.632 ( -3.721 3.544 -0.000) 5.138 10.915 ( -2.279 3.236 -0.000) 3.958 11.243 ( 13.488 -3.083 -0.000) 13.836 11.359 ( 13.778 2.828 0.000) 14.065 12.457 ( -11.564 -9.356 0.000) 14.875 12.587 ( -1.952 -7.491 -0.000) 7.741 13.272 ( -7.502 1.458 -0.000) 7.642 13.311 ( 6.365 5.283 0.000) 8.272 13.856 ( -1.250 -0.327 -0.000) 1.292 14.471 ( 9.981 -4.248 -0.000) 10.847 14.685 ( -8.291 12.209 0.000) 14.758 15.201 ( 3.282 3.484 -0.000) 4.786 16.562 ( 2.003 0.793 0.000) 2.154 16.996 ( -1.401 7.930 0.000) 8.053 17.303 ( 8.853 -4.899 0.000) 10.118 17.674 ( 1.351 -0.662 0.000) 1.505 18.051 ( 0.467 -1.873 -0.000) 1.931 18.090 ( -0.439 -2.187 0.000) 2.230 18.783 ( -10.621 -12.848 0.000) 16.669 18.960 ( -11.506 -8.543 -0.000) 14.331 ======================= Grid point 415 (77/84) ======================= q-point: ( 0.36 0.18 -0.50) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.46e-03 1.46e-03 1.46e-03 1.46e-03 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 5.87e-04 5.87e-04 Number of triplets: 242 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.686 ( 14.397 5.723 -0.000) 15.493 2.774 ( 15.533 6.819 0.000) 16.964 2.968 ( 12.052 6.035 0.000) 13.479 2.980 ( 12.147 7.957 -0.000) 14.522 3.540 ( 7.192 9.561 -0.000) 11.964 3.671 ( 10.070 11.483 0.000) 15.273 3.836 ( 2.359 -3.537 -0.000) 4.251 3.939 ( 3.579 -1.762 0.000) 3.989 4.067 ( -7.577 -3.842 -0.000) 8.496 4.191 ( -7.796 3.054 0.000) 8.373 5.131 ( 7.190 -9.959 -0.000) 12.283 5.338 ( 0.477 -9.205 -0.000) 9.217 6.073 ( -3.841 -1.931 0.000) 4.300 6.178 ( -8.258 -1.431 0.000) 8.382 6.407 ( -7.977 -14.612 0.000) 16.648 6.630 ( -11.278 -8.810 0.000) 14.311 7.207 ( 4.282 -2.275 -0.000) 4.849 7.400 ( -3.087 0.873 0.000) 3.208 7.553 ( 3.544 -0.582 0.000) 3.592 7.670 ( 8.297 -12.562 0.000) 15.054 8.002 ( -5.646 -8.027 0.000) 9.813 8.036 ( 7.073 -1.186 0.000) 7.172 8.344 ( -2.409 -7.838 0.000) 8.200 8.484 ( -10.670 2.406 0.000) 10.938 8.591 ( -14.356 -22.868 0.000) 27.001 8.859 ( -14.378 16.400 -0.000) 21.810 8.979 ( 1.315 -4.693 -0.000) 4.874 9.056 ( -7.249 9.139 -0.000) 11.665 9.251 ( -1.342 -0.181 0.000) 1.354 9.514 ( 7.874 14.716 0.000) 16.690 9.587 ( 2.763 12.755 0.000) 13.051 10.038 ( 8.745 11.635 -0.000) 14.555 10.366 ( -4.054 10.607 0.000) 11.355 10.420 ( 7.641 -6.604 -0.000) 10.099 10.555 ( -4.106 5.277 0.000) 6.686 10.846 ( -4.830 0.613 0.000) 4.869 11.515 ( 13.432 -5.410 -0.000) 14.481 11.641 ( 14.370 -0.430 0.000) 14.377 12.230 ( -11.184 -7.088 -0.000) 13.241 12.476 ( -9.711 -7.229 -0.000) 12.106 13.203 ( 1.260 -0.583 -0.000) 1.388 13.407 ( 2.321 0.316 0.000) 2.342 13.881 ( 4.320 7.657 -0.000) 8.792 14.480 ( -10.988 20.332 -0.000) 23.111 14.703 ( 11.776 -8.362 0.000) 14.443 15.213 ( -2.164 -1.206 -0.000) 2.478 16.613 ( 3.315 2.233 0.000) 3.997 16.931 ( -4.886 9.721 0.000) 10.880 17.481 ( 8.148 -6.969 0.000) 10.722 17.678 ( -0.586 -2.523 0.000) 2.590 18.080 ( 2.456 -2.586 -0.000) 3.566 18.093 ( 0.911 -4.075 0.000) 4.176 18.600 ( -7.595 -14.738 0.000) 16.580 18.733 ( -10.835 -8.982 -0.000) 14.074 ======================= Grid point 417 (78/84) ======================= q-point: ( 0.45 0.18 -0.50) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.46e-03 1.46e-03 1.46e-03 1.46e-03 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 5.87e-04 5.87e-04 Number of triplets: 242 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.918 ( 8.020 7.321 -0.000) 10.859 2.971 ( 3.331 9.087 0.000) 9.678 3.188 ( 8.903 4.916 0.000) 10.170 3.207 ( 8.525 4.529 -0.000) 9.653 3.603 ( -0.505 0.987 0.000) 1.109 3.690 ( -8.327 -2.861 0.000) 8.804 3.840 ( 1.740 7.146 -0.000) 7.355 3.854 ( -1.914 3.783 -0.000) 4.240 4.116 ( 3.601 -3.349 -0.000) 4.918 4.145 ( 0.176 0.321 0.000) 0.366 5.258 ( 5.132 -12.070 0.000) 13.116 5.326 ( -1.777 -12.509 -0.000) 12.635 6.013 ( -1.524 -3.054 0.000) 3.413 6.039 ( -4.508 -4.753 0.000) 6.550 6.335 ( 0.685 -10.578 0.000) 10.600 6.427 ( -8.162 -9.567 0.000) 12.576 7.280 ( 3.043 -3.341 -0.000) 4.519 7.337 ( -2.938 -2.073 0.000) 3.595 7.668 ( 6.762 -0.160 0.000) 6.764 7.769 ( -1.435 -7.948 0.000) 8.077 8.004 ( 7.764 -13.276 0.000) 15.379 8.183 ( -0.970 -5.494 0.000) 5.579 8.258 ( 0.597 -8.061 -0.000) 8.083 8.330 ( -4.142 5.071 0.000) 6.548 8.395 ( -3.375 -3.693 0.000) 5.003 8.548 ( -14.832 10.766 0.000) 18.328 8.953 ( -1.969 -0.543 -0.000) 2.043 8.967 ( -2.195 -9.023 -0.000) 9.286 9.303 ( 5.498 11.277 0.000) 12.546 9.427 ( -6.451 13.790 0.000) 15.224 9.859 ( 13.871 14.267 0.000) 19.899 10.076 ( -6.471 13.126 0.000) 14.634 10.351 ( 4.152 10.352 0.000) 11.153 10.458 ( -5.268 8.983 0.000) 10.414 10.578 ( 7.711 -6.048 0.000) 9.800 10.726 ( -6.950 -2.544 0.000) 7.401 11.769 ( 11.991 -5.822 0.000) 13.330 11.917 ( 10.343 -3.519 0.000) 10.925 12.022 ( -6.856 -4.419 -0.000) 8.157 12.230 ( -14.006 -3.701 0.000) 14.487 13.286 ( 5.757 -4.883 -0.000) 7.549 13.389 ( -3.728 -4.868 0.000) 6.132 14.029 ( 9.920 16.059 -0.000) 18.876 14.250 ( -11.770 20.270 -0.000) 23.439 14.933 ( 10.813 -7.723 0.000) 13.288 15.117 ( -7.357 -5.217 0.000) 9.019 16.699 ( 5.291 5.023 0.000) 7.295 16.816 ( -6.218 8.158 0.000) 10.257 17.605 ( 4.192 -4.973 -0.000) 6.504 17.658 ( -1.562 -3.214 0.000) 3.573 18.125 ( 1.818 -4.656 -0.000) 4.998 18.131 ( 1.730 -2.725 0.000) 3.228 18.497 ( -1.872 -15.471 0.000) 15.584 18.550 ( -6.822 -11.781 -0.000) 13.614 ======================= Grid point 435 (79/84) ======================= q-point: ( 0.27 0.27 -0.50) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.46e-03 1.46e-03 1.46e-03 1.46e-03 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 5.87e-04 5.87e-04 Number of triplets: 132 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.564 ( 11.357 11.357 0.000) 16.061 2.638 ( 12.947 12.947 -0.000) 18.310 2.901 ( 8.955 8.955 0.000) 12.664 2.952 ( 11.032 11.032 -0.000) 15.602 3.594 ( 11.425 11.425 -0.000) 16.157 3.689 ( 14.232 14.232 0.000) 20.128 3.767 ( 2.428 2.428 -0.000) 3.433 3.826 ( 3.686 3.686 0.000) 5.212 4.143 ( -10.402 -10.402 0.000) 14.711 4.351 ( -5.032 -5.032 0.000) 7.117 4.919 ( -0.099 -0.099 -0.000) 0.141 5.230 ( -4.367 -4.367 -0.000) 6.176 6.096 ( -3.346 -3.346 -0.000) 4.732 6.288 ( -17.509 -17.509 0.000) 24.762 6.309 ( -2.790 -2.790 -0.000) 3.945 6.660 ( -10.698 -10.698 0.000) 15.129 7.128 ( 1.067 1.067 -0.000) 1.510 7.442 ( -1.555 -1.555 -0.000) 2.199 7.464 ( -4.288 -4.288 0.000) 6.064 7.494 ( 2.813 2.813 0.000) 3.979 7.950 ( 4.931 4.931 -0.000) 6.973 7.976 ( -7.554 -7.554 0.000) 10.683 8.282 ( -3.728 -3.728 -0.000) 5.272 8.473 ( -20.971 -20.971 0.000) 29.657 8.668 ( -8.406 -8.406 0.000) 11.887 8.829 ( -0.876 -0.876 -0.000) 1.239 9.258 ( 2.393 2.393 0.000) 3.385 9.291 ( -1.095 -1.095 0.000) 1.549 9.313 ( 1.068 1.068 -0.000) 1.511 9.493 ( 19.076 19.076 0.000) 26.977 9.859 ( 4.211 4.211 0.000) 5.956 10.039 ( 10.538 10.538 -0.000) 14.903 10.169 ( -1.473 -1.473 0.000) 2.084 10.520 ( 1.747 1.747 0.000) 2.471 10.654 ( -0.785 -0.785 -0.000) 1.111 10.927 ( -1.927 -1.927 -0.000) 2.725 11.266 ( 5.588 5.588 -0.000) 7.903 11.471 ( 7.946 7.946 0.000) 11.237 12.272 ( -9.324 -9.324 0.000) 13.186 12.442 ( -7.027 -7.027 -0.000) 9.938 13.250 ( -3.263 -3.263 -0.000) 4.615 13.387 ( 1.526 1.526 0.000) 2.159 13.915 ( 6.800 6.800 -0.000) 9.616 14.454 ( 3.178 3.178 0.000) 4.494 14.876 ( 5.545 5.545 -0.000) 7.842 15.221 ( -1.482 -1.482 -0.000) 2.096 16.589 ( 1.765 1.765 0.000) 2.496 17.118 ( 3.736 3.736 0.000) 5.283 17.267 ( 1.663 1.663 0.000) 2.352 17.648 ( -1.548 -1.548 0.000) 2.190 18.018 ( -1.205 -1.205 -0.000) 1.703 18.043 ( -2.344 -2.344 0.000) 3.315 18.515 ( -13.372 -13.372 0.000) 18.911 18.763 ( -10.925 -10.925 -0.000) 15.450 ======================= Grid point 437 (80/84) ======================= q-point: ( 0.36 0.27 -0.50) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.46e-03 1.46e-03 1.46e-03 1.46e-03 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 5.87e-04 5.87e-04 Number of triplets: 242 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.814 ( 13.124 7.102 -0.000) 14.923 2.920 ( 14.526 7.832 0.000) 16.503 3.086 ( 9.883 5.766 0.000) 11.442 3.153 ( 8.680 8.866 -0.000) 12.408 3.726 ( -1.764 6.937 0.000) 7.158 3.730 ( -5.942 -5.290 -0.000) 7.956 3.922 ( 7.462 0.323 0.000) 7.469 3.947 ( 10.194 13.901 -0.000) 17.238 3.960 ( -5.456 -5.287 0.000) 7.597 4.251 ( -4.521 2.026 0.000) 4.955 4.966 ( 3.748 -6.017 -0.000) 7.088 5.145 ( -3.860 -9.322 -0.000) 10.090 5.966 ( -13.050 -17.910 0.000) 22.160 6.014 ( -5.081 -4.384 -0.000) 6.710 6.250 ( -3.059 -2.282 -0.000) 3.817 6.438 ( -10.857 -9.859 0.000) 14.666 7.153 ( 1.334 -3.176 -0.000) 3.445 7.365 ( -5.430 -4.196 0.000) 6.863 7.461 ( 3.213 -8.103 -0.000) 8.716 7.563 ( 3.963 1.239 0.000) 4.152 7.869 ( -3.391 -4.886 0.000) 5.947 8.088 ( -15.917 -19.588 0.000) 25.239 8.144 ( 13.918 11.750 0.000) 18.214 8.257 ( -0.251 -7.479 -0.000) 7.484 8.475 ( -9.005 -3.794 0.000) 9.772 8.826 ( 0.433 -5.162 -0.000) 5.180 9.181 ( -12.587 13.635 0.000) 18.557 9.195 ( -7.988 4.797 -0.000) 9.318 9.377 ( 7.533 8.912 0.000) 11.669 9.820 ( -4.681 12.818 0.000) 13.646 9.856 ( 15.810 15.456 0.000) 22.110 10.226 ( 7.842 6.728 -0.000) 10.332 10.259 ( 8.271 -7.933 0.000) 11.460 10.509 ( -2.459 3.293 0.000) 4.110 10.626 ( -1.671 1.056 0.000) 1.977 10.854 ( -5.458 0.741 -0.000) 5.508 11.432 ( 10.285 -2.132 -0.000) 10.504 11.656 ( 10.292 2.228 0.000) 10.530 12.085 ( -9.467 -7.632 -0.000) 12.160 12.298 ( -7.868 -9.713 -0.000) 12.500 13.184 ( -2.117 -1.846 -0.000) 2.808 13.365 ( -3.318 -4.157 0.000) 5.319 14.121 ( 13.182 15.743 -0.000) 20.533 14.579 ( 8.502 -3.506 0.000) 9.196 14.885 ( -4.450 19.168 -0.000) 19.678 15.145 ( -6.025 -5.373 -0.000) 8.072 16.650 ( 5.009 0.912 0.000) 5.091 17.122 ( -3.631 9.048 0.000) 9.749 17.355 ( 6.324 -4.799 0.000) 7.939 17.618 ( -1.560 -3.707 0.000) 4.022 18.006 ( -1.171 -4.326 -0.000) 4.481 18.021 ( 2.012 -3.482 0.000) 4.021 18.275 ( -10.236 -16.677 0.000) 19.568 18.537 ( -11.476 -10.439 -0.000) 15.513 ======================= Grid point 439 (81/84) ======================= q-point: ( 0.45 0.27 -0.50) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.46e-03 1.46e-03 1.46e-03 1.46e-03 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 5.87e-04 5.87e-04 Number of triplets: 242 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 3.050 ( 9.547 5.698 -0.000) 11.118 3.135 ( 3.391 6.572 0.000) 7.395 3.292 ( 10.024 4.813 0.000) 11.120 3.302 ( 7.915 4.511 -0.000) 9.110 3.565 ( -9.166 -7.262 0.000) 11.694 3.570 ( -9.762 -2.753 0.000) 10.143 3.953 ( 3.443 0.362 0.000) 3.462 4.033 ( -2.060 8.511 0.000) 8.757 4.085 ( 7.211 5.226 -0.000) 8.906 4.180 ( -2.775 4.677 0.000) 5.438 5.032 ( 2.614 -9.992 0.000) 10.329 5.081 ( -2.662 -11.326 -0.000) 11.634 5.822 ( -0.832 -15.661 0.000) 15.683 5.895 ( -6.277 -9.425 -0.000) 11.324 6.211 ( -0.184 -2.653 0.000) 2.660 6.264 ( -5.849 -5.971 0.000) 8.359 7.189 ( 2.631 -5.507 -0.000) 6.103 7.262 ( -4.624 -5.343 0.000) 7.066 7.554 ( 5.604 -11.596 -0.000) 12.879 7.625 ( 0.636 -3.449 0.000) 3.508 7.820 ( -1.890 -5.657 -0.000) 5.964 7.845 ( -7.077 -16.221 0.000) 17.698 8.278 ( 2.122 -5.888 0.000) 6.258 8.340 ( -4.551 -3.792 -0.000) 5.924 8.476 ( 18.572 16.505 0.000) 24.846 8.845 ( -11.465 11.669 0.000) 16.359 8.881 ( -2.732 6.406 -0.000) 6.965 9.012 ( -9.181 5.445 -0.000) 10.674 9.537 ( 8.160 11.620 0.000) 14.198 9.692 ( -7.264 12.573 0.000) 14.521 10.141 ( 11.817 12.709 0.000) 17.354 10.300 ( -2.613 8.238 -0.000) 8.642 10.426 ( 6.692 -6.833 0.000) 9.565 10.466 ( -0.228 -0.194 0.000) 0.299 10.605 ( 0.744 3.832 0.000) 3.903 10.713 ( -8.135 2.787 0.000) 8.599 11.650 ( 11.082 -5.663 -0.000) 12.445 11.828 ( -0.568 -4.700 0.000) 4.734 11.933 ( 1.518 -4.635 0.000) 4.878 12.116 ( -10.320 -7.059 -0.000) 12.503 13.192 ( 2.861 -4.704 0.000) 5.505 13.277 ( -4.962 -6.197 0.000) 7.939 14.408 ( 14.933 21.254 -0.000) 25.975 14.672 ( -8.583 16.116 0.000) 18.259 14.810 ( 6.552 1.233 0.000) 6.667 14.991 ( -9.106 -6.729 0.000) 11.323 16.794 ( 9.121 3.620 0.000) 9.813 16.985 ( -9.226 8.371 0.000) 12.457 17.484 ( 5.981 -6.979 0.000) 9.191 17.575 ( -3.129 -5.638 0.000) 6.448 18.007 ( 1.555 -6.701 -0.000) 6.879 18.062 ( -1.919 -4.854 0.000) 5.220 18.163 ( 2.936 -16.033 0.000) 16.299 18.319 ( -10.159 -10.754 -0.000) 14.794 ======================= Grid point 459 (82/84) ======================= q-point: ( 0.36 0.36 -0.50) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.46e-03 1.46e-03 1.46e-03 1.46e-03 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 5.87e-04 5.87e-04 Number of triplets: 132 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.970 ( 8.633 8.633 0.000) 12.208 3.081 ( 8.007 8.007 -0.000) 11.323 3.201 ( 5.892 5.892 0.000) 8.332 3.306 ( 5.554 5.554 -0.000) 7.855 3.606 ( -6.740 -6.740 -0.000) 9.532 3.754 ( -5.444 -5.444 0.000) 7.699 3.794 ( -3.644 -3.644 0.000) 5.153 4.089 ( 11.103 11.103 0.000) 15.702 4.221 ( 11.993 11.993 0.000) 16.960 4.228 ( -4.522 -4.522 0.000) 6.395 4.903 ( -0.863 -0.863 0.000) 1.221 4.988 ( -6.231 -6.231 -0.000) 8.812 5.626 ( -13.955 -13.955 0.000) 19.736 5.876 ( -9.711 -9.711 -0.000) 13.733 6.209 ( -2.108 -2.108 -0.000) 2.981 6.269 ( -6.441 -6.441 0.000) 9.109 7.094 ( -2.156 -2.156 -0.000) 3.049 7.256 ( -6.078 -6.078 0.000) 8.596 7.356 ( -2.486 -2.486 -0.000) 3.516 7.605 ( 2.626 2.626 0.000) 3.713 7.724 ( -15.337 -15.337 -0.000) 21.689 7.801 ( -2.515 -2.515 0.000) 3.557 8.173 ( -1.876 -1.876 -0.000) 2.653 8.353 ( -7.023 -7.023 0.000) 9.932 8.457 ( 18.524 18.524 0.000) 26.197 8.821 ( 3.833 3.833 -0.000) 5.420 9.228 ( -1.904 -1.904 0.000) 2.693 9.338 ( 0.201 0.201 -0.000) 0.284 9.556 ( 9.605 9.605 0.000) 13.584 10.005 ( 2.989 2.989 0.000) 4.228 10.087 ( 3.651 3.651 0.000) 5.164 10.217 ( 9.994 9.994 0.000) 14.134 10.315 ( 3.135 3.135 -0.000) 4.433 10.496 ( -3.934 -3.934 -0.000) 5.563 10.616 ( -1.015 -1.015 0.000) 1.436 10.872 ( 0.069 0.069 -0.000) 0.097 11.444 ( 3.335 3.335 0.000) 4.717 11.731 ( 5.026 5.026 0.000) 7.107 11.924 ( -8.515 -8.515 0.000) 12.043 12.119 ( -7.900 -7.900 -0.000) 11.172 13.130 ( -2.991 -2.991 0.000) 4.230 13.261 ( -5.869 -5.869 0.000) 8.300 14.474 ( 18.750 18.750 -0.000) 26.516 14.571 ( 2.550 2.550 0.000) 3.606 15.016 ( -6.995 -6.995 0.000) 9.893 15.184 ( 8.981 8.981 -0.000) 12.702 16.659 ( 1.633 1.633 0.000) 2.309 17.261 ( 3.213 3.213 0.000) 4.543 17.318 ( 1.046 1.046 0.000) 1.479 17.501 ( -8.558 -8.558 0.000) 12.103 17.923 ( -6.000 -6.000 -0.000) 8.485 17.932 ( -3.010 -3.010 0.000) 4.257 18.033 ( -5.355 -5.355 0.000) 7.574 18.328 ( -10.427 -10.427 0.000) 14.746 ======================= Grid point 461 (83/84) ======================= q-point: ( 0.45 0.36 -0.50) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.46e-03 1.46e-03 1.46e-03 1.46e-03 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 5.87e-04 5.87e-04 Number of triplets: 242 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 3.144 ( 7.945 3.924 -0.000) 8.861 3.211 ( 3.318 1.054 0.000) 3.481 3.319 ( 5.039 -3.489 0.000) 6.129 3.345 ( -0.485 -1.036 -0.000) 1.143 3.489 ( -3.392 1.719 0.000) 3.803 3.570 ( -9.250 4.069 0.000) 10.106 3.863 ( 8.105 -6.423 0.000) 10.341 4.063 ( -10.514 -4.108 0.000) 11.288 4.304 ( 9.188 13.359 0.000) 16.213 4.385 ( 2.461 13.167 0.000) 13.395 4.886 ( -1.104 -4.366 0.000) 4.504 4.899 ( -2.753 -6.741 0.000) 7.282 5.497 ( 2.000 -15.679 0.000) 15.806 5.653 ( -11.405 -13.982 -0.000) 18.043 6.175 ( -0.919 -1.505 0.000) 1.764 6.186 ( -2.179 -2.526 0.000) 3.336 7.084 ( 1.321 -4.446 -0.000) 4.638 7.145 ( -4.636 -5.734 0.000) 7.374 7.360 ( 2.916 -7.302 -0.000) 7.863 7.475 ( -8.793 -10.511 0.000) 13.704 7.679 ( 3.656 -1.329 0.000) 3.890 7.748 ( -3.082 -2.230 0.000) 3.804 8.172 ( 1.604 -4.094 0.000) 4.397 8.234 ( -4.610 -5.574 0.000) 7.234 8.842 ( 19.290 18.935 0.000) 27.030 8.948 ( 8.287 6.533 0.000) 10.553 9.122 ( -8.016 4.643 0.000) 9.263 9.187 ( -13.898 13.724 -0.000) 19.533 9.751 ( 9.445 9.818 0.000) 13.623 9.918 ( -7.185 10.081 0.000) 12.380 10.227 ( 8.083 -5.391 0.000) 9.717 10.374 ( 1.930 -0.712 -0.000) 2.057 10.382 ( -6.391 -6.311 -0.000) 8.982 10.388 ( 3.131 2.723 0.000) 4.150 10.657 ( 6.663 3.494 0.000) 7.523 10.812 ( -6.468 5.393 -0.000) 8.421 11.559 ( 7.873 -3.249 0.000) 8.518 11.734 ( -8.828 -5.493 0.000) 10.398 11.858 ( 5.860 -1.823 0.000) 6.137 11.982 ( -6.286 -5.631 -0.000) 8.439 13.097 ( 0.360 -4.634 0.000) 4.648 13.150 ( -4.649 -6.219 0.000) 7.765 14.663 ( 6.053 -2.893 0.000) 6.708 14.756 ( 1.907 3.656 0.000) 4.124 14.959 ( 8.278 13.147 0.000) 15.536 15.189 ( -8.160 21.647 -0.000) 23.134 16.793 ( 12.470 -4.450 0.000) 13.240 17.106 ( -16.504 0.835 0.000) 16.525 17.367 ( 2.942 -3.245 -0.000) 4.380 17.408 ( -1.116 -9.586 0.000) 9.651 17.870 ( 0.093 -8.293 0.000) 8.294 17.888 ( -1.473 -4.849 -0.000) 5.068 18.013 ( 2.816 -3.247 0.000) 4.298 18.134 ( -8.575 -7.798 0.000) 11.591 ======================= Grid point 483 (84/84) ======================= q-point: ( 0.45 0.45 -0.50) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.46e-03 1.46e-03 1.46e-03 1.46e-03 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 5.87e-04 5.87e-04 Number of triplets: 132 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 3.208 ( -0.196 -0.196 -0.000) 0.277 3.215 ( 3.288 3.288 0.000) 4.650 3.236 ( -2.917 -2.917 0.000) 4.125 3.290 ( -3.661 -3.661 -0.000) 5.178 3.578 ( 5.858 5.858 0.000) 8.284 3.678 ( 0.663 0.663 0.000) 0.938 3.759 ( 1.436 1.436 0.000) 2.031 3.920 ( -9.277 -9.277 0.000) 13.120 4.563 ( 11.146 11.146 0.000) 15.762 4.609 ( 7.150 7.150 0.000) 10.111 4.808 ( -2.434 -2.434 0.000) 3.443 4.833 ( -2.835 -2.835 0.000) 4.009 5.271 ( -4.018 -4.018 0.000) 5.682 5.380 ( -12.115 -12.115 -0.000) 17.133 6.151 ( -0.772 -0.772 0.000) 1.091 6.152 ( -0.923 -0.923 0.000) 1.305 7.030 ( -0.789 -0.789 -0.000) 1.116 7.054 ( -3.112 -3.112 0.000) 4.401 7.274 ( -1.237 -1.237 0.000) 1.750 7.313 ( -5.148 -5.148 0.000) 7.280 7.686 ( 1.195 1.195 0.000) 1.690 7.713 ( -1.484 -1.484 0.000) 2.099 8.125 ( -0.610 -0.610 0.000) 0.863 8.147 ( -2.854 -2.854 0.000) 4.036 9.084 ( 6.270 6.270 0.000) 8.868 9.163 ( -1.039 -1.039 0.000) 1.470 9.183 ( 14.018 14.018 0.000) 19.824 9.338 ( -0.097 -0.097 -0.000) 0.138 9.935 ( 8.913 8.913 0.000) 12.604 10.087 ( 1.077 1.077 0.000) 1.524 10.105 ( -0.214 -0.214 0.000) 0.303 10.245 ( -7.163 -7.163 -0.000) 10.130 10.329 ( -1.707 -1.707 -0.000) 2.414 10.357 ( -3.823 -3.823 0.000) 5.406 10.782 ( 7.246 7.246 -0.000) 10.247 10.871 ( -0.585 -0.585 -0.000) 0.827 11.532 ( 1.081 1.081 0.000) 1.528 11.610 ( -6.087 -6.087 0.000) 8.608 11.866 ( 1.721 1.721 -0.000) 2.433 11.906 ( -2.412 -2.412 -0.000) 3.411 13.028 ( -1.644 -1.644 0.000) 2.325 13.048 ( -3.524 -3.524 0.000) 4.984 14.644 ( 0.980 0.980 0.000) 1.387 14.695 ( -3.950 -3.950 0.000) 5.587 15.337 ( 17.320 17.320 0.000) 24.494 15.489 ( 4.876 4.876 0.000) 6.896 16.707 ( 0.678 0.678 -0.000) 0.959 16.902 ( -15.930 -15.930 0.000) 22.528 17.354 ( 1.283 1.283 0.000) 1.815 17.357 ( 0.839 0.839 0.000) 1.186 17.791 ( -0.683 -0.683 0.000) 0.966 17.815 ( -2.575 -2.575 0.000) 3.642 17.975 ( -0.329 -0.329 0.000) 0.466 18.012 ( -4.199 -4.199 0.000) 5.939 =================== 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 3/39204 10.0 894.667 894.667 1512.105 -0.000 -0.000 0.000 3/39204 20.0 344.973 344.973 370.335 -0.000 0.000 0.000 3/39204 30.0 171.833 171.833 163.365 0.000 0.000 0.000 3/39204 40.0 112.815 112.815 95.001 0.000 0.000 0.000 3/39204 50.0 77.256 77.256 59.931 0.000 0.000 0.000 3/39204 60.0 53.569 53.569 39.286 0.000 0.000 0.000 3/39204 70.0 38.224 38.224 26.878 0.000 0.000 0.000 3/39204 80.0 28.370 28.370 19.289 0.000 0.000 0.000 3/39204 90.0 21.923 21.923 14.495 0.000 0.000 0.000 3/39204 100.0 17.565 17.565 11.345 0.000 0.000 0.000 3/39204 110.0 14.513 14.513 9.190 0.000 0.000 0.000 3/39204 120.0 12.300 12.300 7.659 0.000 0.000 0.000 3/39204 130.0 10.645 10.645 6.534 0.000 0.000 0.000 3/39204 140.0 9.373 9.373 5.683 0.000 0.000 0.000 3/39204 150.0 8.370 8.370 5.021 0.000 0.000 0.000 3/39204 160.0 7.564 7.564 4.496 0.000 0.000 0.000 3/39204 170.0 6.902 6.902 4.070 0.000 0.000 0.000 3/39204 180.0 6.352 6.352 3.719 0.000 0.000 0.000 3/39204 190.0 5.886 5.886 3.425 0.000 0.000 0.000 3/39204 200.0 5.488 5.488 3.175 0.000 0.000 0.000 3/39204 210.0 5.144 5.144 2.961 0.000 0.000 0.000 3/39204 220.0 4.843 4.843 2.776 0.000 0.000 0.000 3/39204 230.0 4.578 4.578 2.613 0.000 0.000 0.000 3/39204 240.0 4.342 4.342 2.469 0.000 0.000 0.000 3/39204 250.0 4.131 4.131 2.341 0.000 0.000 0.000 3/39204 260.0 3.941 3.941 2.227 0.000 0.000 0.000 3/39204 270.0 3.769 3.769 2.124 0.000 0.000 0.000 3/39204 280.0 3.612 3.612 2.030 0.000 0.000 0.000 3/39204 290.0 3.469 3.469 1.945 0.000 0.000 0.000 3/39204 300.0 3.337 3.337 1.867 0.000 0.000 0.000 3/39204 310.0 3.216 3.216 1.796 0.000 0.000 0.000 3/39204 320.0 3.104 3.104 1.730 0.000 0.000 0.000 3/39204 330.0 2.999 2.999 1.669 0.000 0.000 0.000 3/39204 340.0 2.902 2.902 1.612 0.000 0.000 0.000 3/39204 350.0 2.812 2.812 1.559 0.000 0.000 0.000 3/39204 360.0 2.727 2.727 1.510 0.000 0.000 0.000 3/39204 370.0 2.647 2.647 1.464 0.000 0.000 0.000 3/39204 380.0 2.572 2.572 1.421 0.000 0.000 0.000 3/39204 390.0 2.502 2.502 1.380 0.000 0.000 0.000 3/39204 400.0 2.435 2.435 1.342 0.000 0.000 0.000 3/39204 410.0 2.372 2.372 1.306 0.000 0.000 0.000 3/39204 420.0 2.312 2.312 1.272 0.000 0.000 0.000 3/39204 430.0 2.255 2.255 1.239 0.000 0.000 0.000 3/39204 440.0 2.201 2.201 1.209 0.000 0.000 0.000 3/39204 450.0 2.150 2.150 1.180 0.000 0.000 0.000 3/39204 460.0 2.101 2.101 1.152 0.000 0.000 0.000 3/39204 470.0 2.055 2.055 1.126 0.000 0.000 0.000 3/39204 480.0 2.010 2.010 1.100 0.000 0.000 0.000 3/39204 490.0 1.967 1.967 1.076 0.000 0.000 0.000 3/39204 500.0 1.927 1.927 1.053 0.000 0.000 0.000 3/39204 510.0 1.887 1.887 1.031 0.000 0.000 0.000 3/39204 520.0 1.850 1.850 1.010 0.000 0.000 0.000 3/39204 530.0 1.814 1.814 0.990 0.000 0.000 0.000 3/39204 540.0 1.779 1.779 0.971 0.000 0.000 0.000 3/39204 550.0 1.746 1.746 0.952 0.000 0.000 0.000 3/39204 560.0 1.714 1.714 0.934 0.000 0.000 0.000 3/39204 570.0 1.683 1.683 0.917 0.000 0.000 0.000 3/39204 580.0 1.653 1.653 0.901 0.000 0.000 0.000 3/39204 590.0 1.625 1.625 0.885 0.000 0.000 0.000 3/39204 600.0 1.597 1.597 0.869 0.000 0.000 0.000 3/39204 610.0 1.570 1.570 0.854 0.000 0.000 0.000 3/39204 620.0 1.544 1.544 0.840 0.000 0.000 0.000 3/39204 630.0 1.519 1.519 0.826 0.000 0.000 0.000 3/39204 640.0 1.495 1.495 0.813 0.000 0.000 0.000 3/39204 650.0 1.472 1.472 0.800 0.000 0.000 0.000 3/39204 660.0 1.449 1.449 0.787 0.000 0.000 0.000 3/39204 670.0 1.427 1.427 0.775 0.000 0.000 0.000 3/39204 680.0 1.406 1.406 0.763 0.000 0.000 0.000 3/39204 690.0 1.385 1.385 0.752 0.000 0.000 0.000 3/39204 700.0 1.365 1.365 0.741 0.000 0.000 0.000 3/39204 710.0 1.345 1.345 0.730 0.000 0.000 0.000 3/39204 720.0 1.326 1.326 0.719 0.000 0.000 0.000 3/39204 730.0 1.308 1.308 0.709 0.000 0.000 0.000 3/39204 740.0 1.290 1.290 0.699 0.000 0.000 0.000 3/39204 750.0 1.273 1.273 0.690 0.000 0.000 0.000 3/39204 760.0 1.256 1.256 0.681 0.000 0.000 0.000 3/39204 770.0 1.239 1.239 0.671 0.000 0.000 0.000 3/39204 780.0 1.223 1.223 0.663 0.000 0.000 0.000 3/39204 790.0 1.207 1.207 0.654 0.000 0.000 0.000 3/39204 800.0 1.192 1.192 0.646 0.000 0.000 0.000 3/39204 810.0 1.177 1.177 0.638 0.000 0.000 0.000 3/39204 820.0 1.163 1.163 0.630 0.000 0.000 0.000 3/39204 830.0 1.149 1.149 0.622 0.000 0.000 0.000 3/39204 840.0 1.135 1.135 0.614 0.000 0.000 0.000 3/39204 850.0 1.121 1.121 0.607 0.000 0.000 0.000 3/39204 860.0 1.108 1.108 0.600 0.000 0.000 0.000 3/39204 870.0 1.095 1.095 0.593 0.000 0.000 0.000 3/39204 880.0 1.083 1.083 0.586 0.000 0.000 0.000 3/39204 890.0 1.071 1.071 0.579 0.000 0.000 0.000 3/39204 900.0 1.059 1.059 0.573 0.000 0.000 0.000 3/39204 910.0 1.047 1.047 0.566 0.000 0.000 0.000 3/39204 920.0 1.035 1.035 0.560 0.000 0.000 0.000 3/39204 930.0 1.024 1.024 0.554 0.000 0.000 0.000 3/39204 940.0 1.013 1.013 0.548 0.000 0.000 0.000 3/39204 950.0 1.002 1.002 0.542 0.000 0.000 0.000 3/39204 960.0 0.992 0.992 0.536 0.000 0.000 0.000 3/39204 970.0 0.982 0.982 0.531 0.000 0.000 0.000 3/39204 980.0 0.972 0.972 0.525 0.000 0.000 0.000 3/39204 990.0 0.962 0.962 0.520 0.000 0.000 0.000 3/39204 1000.0 0.952 0.952 0.514 0.000 0.000 0.000 3/39204 Thermal conductivity related properties were written into "kappa-m11116.hdf5". Summary of calculation was written in "phono3py.yaml". -------------------------[time 2026-01-07 22:36:16]------------------------- _ ___ _ __ __| | / _ \ '_ \ / _` | | __/ | | | (_| | \___|_| |_|\__,_|