----------------------------- ------- calculate fc2 ------- ----------------------------- _ _ __ | |__ ___ _ __ ___ _ __ _ _ | '_ \| '_ \ / _ \| '_ \ / _ \ | '_ \| | | | | |_) | | | | (_) | | | | (_) || |_) | |_| | | .__/|_| |_|\___/|_| |_|\___(_) .__/ \__, | |_| |_| |___/ 2.47.1 -------------------------[time 2026-01-08 00:22:33]------------------------- 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 4.629786100000000 0.000000000000000 0.000000000000000 b 0.000000000000000 4.629786100000000 0.000000000000000 c 0.000000000000000 0.000000000000000 9.153991850000001 Atomic positions (fractional): *1 Li 0.50000000000000 0.50000000000000 0.33642337686052 6.941 2 Li 0.00000000000000 0.00000000000000 0.83642337686052 6.941 3 Li 0.50000000000000 0.50000000000000 0.66357662313948 6.941 4 Li 0.00000000000000 0.00000000000000 0.16357662313948 6.941 *5 F 0.80671487597445 0.19328512402555 0.66212242141452 18.998 6 F 0.69328512402555 0.69328512402555 0.83787757858548 18.998 *7 F 0.20251146351431 0.79748853648569 0.00000000000000 18.998 8 F 0.29748853648569 0.29748853648569 0.50000000000000 18.998 9 F 0.79748853648569 0.20251146351431 0.00000000000000 18.998 10 F 0.70251146351431 0.70251146351431 0.50000000000000 18.998 11 F 0.69328512402555 0.69328512402555 0.16212242141452 18.998 12 F 0.80671487597445 0.19328512402555 0.33787757858548 18.998 13 F 0.30671487597445 0.30671487597445 0.83787757858548 18.998 14 F 0.19328512402555 0.80671487597445 0.66212242141452 18.998 15 F 0.30671487597445 0.30671487597445 0.16212242141452 18.998 16 F 0.19328512402555 0.80671487597445 0.33787757858548 18.998 *17 Pt 0.00000000000000 0.00000000000000 0.50000000000000 195.084 18 Pt 0.50000000000000 0.50000000000000 0.00000000000000 195.084 -------------------------------- unit cell --------------------------------- Lattice vectors: a 4.629786100000000 0.000000000000000 0.000000000000000 b 0.000000000000000 4.629786100000000 0.000000000000000 c 0.000000000000000 0.000000000000000 9.153991850000001 Atomic positions (fractional): *1 Li 0.50000000000000 0.50000000000000 0.33642337686052 6.941 > 1 2 Li 0.00000000000000 0.00000000000000 0.83642337686052 6.941 > 2 3 Li 0.50000000000000 0.50000000000000 0.66357662313948 6.941 > 3 4 Li 0.00000000000000 0.00000000000000 0.16357662313948 6.941 > 4 *5 F 0.80671487597445 0.19328512402555 0.66212242141452 18.998 > 5 6 F 0.69328512402555 0.69328512402555 0.83787757858548 18.998 > 6 *7 F 0.20251146351431 0.79748853648569 0.00000000000000 18.998 > 7 8 F 0.29748853648569 0.29748853648569 0.50000000000000 18.998 > 8 9 F 0.79748853648569 0.20251146351431 0.00000000000000 18.998 > 9 10 F 0.70251146351431 0.70251146351431 0.50000000000000 18.998 > 10 11 F 0.69328512402555 0.69328512402555 0.16212242141452 18.998 > 11 12 F 0.80671487597445 0.19328512402555 0.33787757858548 18.998 > 12 13 F 0.30671487597445 0.30671487597445 0.83787757858548 18.998 > 13 14 F 0.19328512402555 0.80671487597445 0.66212242141452 18.998 > 14 15 F 0.30671487597445 0.30671487597445 0.16212242141452 18.998 > 15 16 F 0.19328512402555 0.80671487597445 0.33787757858548 18.998 > 16 *17 Pt 0.00000000000000 0.00000000000000 0.50000000000000 195.084 > 17 18 Pt 0.50000000000000 0.50000000000000 0.00000000000000 195.084 > 18 -------------------------------- super cell -------------------------------- Lattice vectors: a 9.259572199999999 0.000000000000000 0.000000000000000 b 0.000000000000000 9.259572199999999 0.000000000000000 c 0.000000000000000 0.000000000000000 18.307983700000001 Atomic positions (fractional): *1 Li 0.25000000000000 0.25000000000000 0.16821168843026 6.941 > 1 2 Li 0.75000000000000 0.25000000000000 0.16821168843026 6.941 > 1 3 Li 0.25000000000000 0.75000000000000 0.16821168843026 6.941 > 1 4 Li 0.75000000000000 0.75000000000000 0.16821168843026 6.941 > 1 5 Li 0.25000000000000 0.25000000000000 0.66821168843026 6.941 > 1 6 Li 0.75000000000000 0.25000000000000 0.66821168843026 6.941 > 1 7 Li 0.25000000000000 0.75000000000000 0.66821168843026 6.941 > 1 8 Li 0.75000000000000 0.75000000000000 0.66821168843026 6.941 > 1 9 Li 0.00000000000000 0.00000000000000 0.41821168843026 6.941 > 2 10 Li 0.50000000000000 0.00000000000000 0.41821168843026 6.941 > 2 11 Li 0.00000000000000 0.50000000000000 0.41821168843026 6.941 > 2 12 Li 0.50000000000000 0.50000000000000 0.41821168843026 6.941 > 2 13 Li 0.00000000000000 0.00000000000000 0.91821168843026 6.941 > 2 14 Li 0.50000000000000 0.00000000000000 0.91821168843026 6.941 > 2 15 Li 0.00000000000000 0.50000000000000 0.91821168843026 6.941 > 2 16 Li 0.50000000000000 0.50000000000000 0.91821168843026 6.941 > 2 17 Li 0.25000000000000 0.25000000000000 0.33178831156974 6.941 > 3 18 Li 0.75000000000000 0.25000000000000 0.33178831156974 6.941 > 3 19 Li 0.25000000000000 0.75000000000000 0.33178831156974 6.941 > 3 20 Li 0.75000000000000 0.75000000000000 0.33178831156974 6.941 > 3 21 Li 0.25000000000000 0.25000000000000 0.83178831156974 6.941 > 3 22 Li 0.75000000000000 0.25000000000000 0.83178831156974 6.941 > 3 23 Li 0.25000000000000 0.75000000000000 0.83178831156974 6.941 > 3 24 Li 0.75000000000000 0.75000000000000 0.83178831156974 6.941 > 3 25 Li 0.00000000000000 0.00000000000000 0.08178831156974 6.941 > 4 26 Li 0.50000000000000 0.00000000000000 0.08178831156974 6.941 > 4 27 Li 0.00000000000000 0.50000000000000 0.08178831156974 6.941 > 4 28 Li 0.50000000000000 0.50000000000000 0.08178831156974 6.941 > 4 29 Li 0.00000000000000 0.00000000000000 0.58178831156974 6.941 > 4 30 Li 0.50000000000000 0.00000000000000 0.58178831156974 6.941 > 4 31 Li 0.00000000000000 0.50000000000000 0.58178831156974 6.941 > 4 32 Li 0.50000000000000 0.50000000000000 0.58178831156974 6.941 > 4 *33 F 0.40335743798723 0.09664256201277 0.33106121070726 18.998 > 5 34 F 0.90335743798723 0.09664256201277 0.33106121070726 18.998 > 5 35 F 0.40335743798723 0.59664256201277 0.33106121070726 18.998 > 5 36 F 0.90335743798723 0.59664256201277 0.33106121070726 18.998 > 5 37 F 0.40335743798723 0.09664256201277 0.83106121070726 18.998 > 5 38 F 0.90335743798723 0.09664256201277 0.83106121070726 18.998 > 5 39 F 0.40335743798723 0.59664256201277 0.83106121070726 18.998 > 5 40 F 0.90335743798723 0.59664256201277 0.83106121070726 18.998 > 5 41 F 0.34664256201277 0.34664256201277 0.41893878929274 18.998 > 6 42 F 0.84664256201277 0.34664256201277 0.41893878929274 18.998 > 6 43 F 0.34664256201277 0.84664256201277 0.41893878929274 18.998 > 6 44 F 0.84664256201277 0.84664256201277 0.41893878929274 18.998 > 6 45 F 0.34664256201277 0.34664256201277 0.91893878929274 18.998 > 6 46 F 0.84664256201277 0.34664256201277 0.91893878929274 18.998 > 6 47 F 0.34664256201277 0.84664256201277 0.91893878929274 18.998 > 6 48 F 0.84664256201277 0.84664256201277 0.91893878929274 18.998 > 6 *49 F 0.10125573175715 0.39874426824285 0.00000000000000 18.998 > 7 50 F 0.60125573175715 0.39874426824285 0.00000000000000 18.998 > 7 51 F 0.10125573175715 0.89874426824285 0.00000000000000 18.998 > 7 52 F 0.60125573175715 0.89874426824285 0.00000000000000 18.998 > 7 53 F 0.10125573175715 0.39874426824285 0.50000000000000 18.998 > 7 54 F 0.60125573175715 0.39874426824285 0.50000000000000 18.998 > 7 55 F 0.10125573175715 0.89874426824285 0.50000000000000 18.998 > 7 56 F 0.60125573175715 0.89874426824285 0.50000000000000 18.998 > 7 57 F 0.14874426824285 0.14874426824285 0.25000000000000 18.998 > 8 58 F 0.64874426824285 0.14874426824285 0.25000000000000 18.998 > 8 59 F 0.14874426824285 0.64874426824285 0.25000000000000 18.998 > 8 60 F 0.64874426824285 0.64874426824285 0.25000000000000 18.998 > 8 61 F 0.14874426824285 0.14874426824285 0.75000000000000 18.998 > 8 62 F 0.64874426824285 0.14874426824285 0.75000000000000 18.998 > 8 63 F 0.14874426824285 0.64874426824285 0.75000000000000 18.998 > 8 64 F 0.64874426824285 0.64874426824285 0.75000000000000 18.998 > 8 65 F 0.39874426824285 0.10125573175715 0.00000000000000 18.998 > 9 66 F 0.89874426824285 0.10125573175715 0.00000000000000 18.998 > 9 67 F 0.39874426824285 0.60125573175715 0.00000000000000 18.998 > 9 68 F 0.89874426824285 0.60125573175715 0.00000000000000 18.998 > 9 69 F 0.39874426824285 0.10125573175715 0.50000000000000 18.998 > 9 70 F 0.89874426824285 0.10125573175715 0.50000000000000 18.998 > 9 71 F 0.39874426824285 0.60125573175715 0.50000000000000 18.998 > 9 72 F 0.89874426824285 0.60125573175715 0.50000000000000 18.998 > 9 73 F 0.35125573175715 0.35125573175715 0.25000000000000 18.998 > 10 74 F 0.85125573175715 0.35125573175715 0.25000000000000 18.998 > 10 75 F 0.35125573175715 0.85125573175715 0.25000000000000 18.998 > 10 76 F 0.85125573175715 0.85125573175715 0.25000000000000 18.998 > 10 77 F 0.35125573175715 0.35125573175715 0.75000000000000 18.998 > 10 78 F 0.85125573175715 0.35125573175715 0.75000000000000 18.998 > 10 79 F 0.35125573175715 0.85125573175715 0.75000000000000 18.998 > 10 80 F 0.85125573175715 0.85125573175715 0.75000000000000 18.998 > 10 81 F 0.34664256201277 0.34664256201277 0.08106121070726 18.998 > 11 82 F 0.84664256201277 0.34664256201277 0.08106121070726 18.998 > 11 83 F 0.34664256201277 0.84664256201277 0.08106121070726 18.998 > 11 84 F 0.84664256201277 0.84664256201277 0.08106121070726 18.998 > 11 85 F 0.34664256201277 0.34664256201277 0.58106121070726 18.998 > 11 86 F 0.84664256201277 0.34664256201277 0.58106121070726 18.998 > 11 87 F 0.34664256201277 0.84664256201277 0.58106121070726 18.998 > 11 88 F 0.84664256201277 0.84664256201277 0.58106121070726 18.998 > 11 89 F 0.40335743798723 0.09664256201277 0.16893878929274 18.998 > 12 90 F 0.90335743798723 0.09664256201277 0.16893878929274 18.998 > 12 91 F 0.40335743798723 0.59664256201277 0.16893878929274 18.998 > 12 92 F 0.90335743798723 0.59664256201277 0.16893878929274 18.998 > 12 93 F 0.40335743798723 0.09664256201277 0.66893878929274 18.998 > 12 94 F 0.90335743798723 0.09664256201277 0.66893878929274 18.998 > 12 95 F 0.40335743798723 0.59664256201277 0.66893878929274 18.998 > 12 96 F 0.90335743798723 0.59664256201277 0.66893878929274 18.998 > 12 97 F 0.15335743798723 0.15335743798723 0.41893878929274 18.998 > 13 98 F 0.65335743798723 0.15335743798723 0.41893878929274 18.998 > 13 99 F 0.15335743798723 0.65335743798723 0.41893878929274 18.998 > 13 100 F 0.65335743798723 0.65335743798723 0.41893878929274 18.998 > 13 101 F 0.15335743798723 0.15335743798723 0.91893878929274 18.998 > 13 102 F 0.65335743798723 0.15335743798723 0.91893878929274 18.998 > 13 103 F 0.15335743798723 0.65335743798723 0.91893878929274 18.998 > 13 104 F 0.65335743798723 0.65335743798723 0.91893878929274 18.998 > 13 105 F 0.09664256201277 0.40335743798723 0.33106121070726 18.998 > 14 106 F 0.59664256201277 0.40335743798723 0.33106121070726 18.998 > 14 107 F 0.09664256201277 0.90335743798723 0.33106121070726 18.998 > 14 108 F 0.59664256201277 0.90335743798723 0.33106121070726 18.998 > 14 109 F 0.09664256201277 0.40335743798723 0.83106121070726 18.998 > 14 110 F 0.59664256201277 0.40335743798723 0.83106121070726 18.998 > 14 111 F 0.09664256201277 0.90335743798723 0.83106121070726 18.998 > 14 112 F 0.59664256201277 0.90335743798723 0.83106121070726 18.998 > 14 113 F 0.15335743798723 0.15335743798723 0.08106121070726 18.998 > 15 114 F 0.65335743798723 0.15335743798723 0.08106121070726 18.998 > 15 115 F 0.15335743798723 0.65335743798723 0.08106121070726 18.998 > 15 116 F 0.65335743798723 0.65335743798723 0.08106121070726 18.998 > 15 117 F 0.15335743798723 0.15335743798723 0.58106121070726 18.998 > 15 118 F 0.65335743798723 0.15335743798723 0.58106121070726 18.998 > 15 119 F 0.15335743798723 0.65335743798723 0.58106121070726 18.998 > 15 120 F 0.65335743798723 0.65335743798723 0.58106121070726 18.998 > 15 121 F 0.09664256201277 0.40335743798723 0.16893878929274 18.998 > 16 122 F 0.59664256201277 0.40335743798723 0.16893878929274 18.998 > 16 123 F 0.09664256201277 0.90335743798723 0.16893878929274 18.998 > 16 124 F 0.59664256201277 0.90335743798723 0.16893878929274 18.998 > 16 125 F 0.09664256201277 0.40335743798723 0.66893878929274 18.998 > 16 126 F 0.59664256201277 0.40335743798723 0.66893878929274 18.998 > 16 127 F 0.09664256201277 0.90335743798723 0.66893878929274 18.998 > 16 128 F 0.59664256201277 0.90335743798723 0.66893878929274 18.998 > 16 *129 Pt 0.00000000000000 0.00000000000000 0.25000000000000 195.084 > 17 130 Pt 0.50000000000000 0.00000000000000 0.25000000000000 195.084 > 17 131 Pt 0.00000000000000 0.50000000000000 0.25000000000000 195.084 > 17 132 Pt 0.50000000000000 0.50000000000000 0.25000000000000 195.084 > 17 133 Pt 0.00000000000000 0.00000000000000 0.75000000000000 195.084 > 17 134 Pt 0.50000000000000 0.00000000000000 0.75000000000000 195.084 > 17 135 Pt 0.00000000000000 0.50000000000000 0.75000000000000 195.084 > 17 136 Pt 0.50000000000000 0.50000000000000 0.75000000000000 195.084 > 17 137 Pt 0.25000000000000 0.25000000000000 0.00000000000000 195.084 > 18 138 Pt 0.75000000000000 0.25000000000000 0.00000000000000 195.084 > 18 139 Pt 0.25000000000000 0.75000000000000 0.00000000000000 195.084 > 18 140 Pt 0.75000000000000 0.75000000000000 0.00000000000000 195.084 > 18 141 Pt 0.25000000000000 0.25000000000000 0.50000000000000 195.084 > 18 142 Pt 0.75000000000000 0.25000000000000 0.50000000000000 195.084 > 18 143 Pt 0.25000000000000 0.75000000000000 0.50000000000000 195.084 > 18 144 Pt 0.75000000000000 0.75000000000000 0.50000000000000 195.084 > 18 ---------------------------------------------------------------------------- NAC parameters were read from "phonopy_mlp_eval_fc2_dataset.yaml.xz". --------------------------- Dielectric constant ---------------------------- 2.6346707 0.0000000 0.0000000 0.0000000 2.6346707 0.0000000 0.0000000 0.0000000 2.8664396 -------------------------- Born effective charges -------------------------- 1 Li 1.1927247 -0.0993187 0.0000000 -0.0993187 1.1927247 0.0000000 0.0000000 0.0000000 1.2386583 2 Li 1.1927247 0.0993187 0.0000000 0.0993187 1.1927247 0.0000000 0.0000000 0.0000000 1.2386583 3 Li 1.1927247 -0.0993187 0.0000000 -0.0993187 1.1927247 0.0000000 0.0000000 0.0000000 1.2386583 4 Li 1.1927247 0.0993187 0.0000000 0.0993187 1.1927247 0.0000000 0.0000000 0.0000000 1.2386583 5 F -0.7262715 0.2894350 0.3623017 0.2894350 -0.7262715 -0.3623017 0.3591694 -0.3591694 -1.1640677 6 F -0.7262715 -0.2894350 0.3623017 -0.2894350 -0.7262715 0.3623017 0.3591694 0.3591694 -1.1640677 7 F -1.1174929 0.6751267 0.0000000 0.6751267 -1.1174929 0.0000000 0.0000000 0.0000000 -0.4864934 8 F -1.1174929 -0.6751267 0.0000000 -0.6751267 -1.1174929 0.0000000 0.0000000 0.0000000 -0.4864934 9 F -1.1174929 0.6751267 0.0000000 0.6751267 -1.1174929 0.0000000 0.0000000 0.0000000 -0.4864934 10 F -1.1174929 -0.6751267 0.0000000 -0.6751267 -1.1174929 0.0000000 0.0000000 0.0000000 -0.4864934 11 F -0.7262715 -0.2894350 -0.3623017 -0.2894350 -0.7262715 -0.3623017 -0.3591694 -0.3591694 -1.1640677 12 F -0.7262715 0.2894350 -0.3623017 0.2894350 -0.7262715 0.3623017 -0.3591694 0.3591694 -1.1640677 13 F -0.7262715 -0.2894350 -0.3623017 -0.2894350 -0.7262715 -0.3623017 -0.3591694 -0.3591694 -1.1640677 14 F -0.7262715 0.2894350 -0.3623017 0.2894350 -0.7262715 0.3623017 -0.3591694 0.3591694 -1.1640677 15 F -0.7262715 -0.2894350 0.3623017 -0.2894350 -0.7262715 0.3623017 0.3591694 0.3591694 -1.1640677 16 F -0.7262715 0.2894350 0.3623017 0.2894350 -0.7262715 -0.3623017 0.3591694 -0.3591694 -1.1640677 17 Pt 2.7546226 0.2687939 0.0000000 0.2687939 2.7546226 0.0000000 0.0000000 0.0000000 3.1519412 18 Pt 2.7546226 -0.2687939 0.0000000 -0.2687939 2.7546226 0.0000000 0.0000000 0.0000000 3.1519412 ---------------------------------------------------------------------------- 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): 0.009 Solver_block: 100 / 160 - Time: 1.052 Solver_block: 160 / 160 - Time: 0.699 Solver: Calculate X.T @ X and X.T @ y (disp @ compr @ eigvecs).T @ (disp @ compr @ eigvecs): 1.774 --------------------------------- 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 (yy) 0.00000000 (yy) Force constants are written into "force_constants.hdf5". ---------------------------------------------------------------------------- One of the following run modes may be specified for phonon calculations. - Mesh sampling (MESH, --mesh) - Q-points (QPOINTS, --qpoints) - Band structure (BAND, --band) - Animation (ANIME, --anime) - Modulation (MODULATION, --modulation) - Characters of Irreps (IRREPS, --irreps) - Create displacements (CREATE_DISPLACEMENTS, -d) ---------------------------------------------------------------------------- Summary of calculation was written in "phonopy.yaml". -------------------------[time 2026-01-08 00:22:44]------------------------- _ ___ _ __ __| | / _ \ '_ \ / _` | | __/ | | | (_| | \___|_| |_|\__,_| ---------------------------- ------ calculate fc3 ------- ---------------------------- _ _____ _ __ | |__ ___ _ __ ___|___ / _ __ _ _ | '_ \| '_ \ / _ \| '_ \ / _ \ |_ \| '_ \| | | | | |_) | | | | (_) | | | | (_) |__) | |_) | |_| | | .__/|_| |_|\___/|_| |_|\___/____/| .__/ \__, | |_| |_| |___/ 3.23.0 -------------------------[time 2026-01-08 00:22:45]------------------------- 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 4.629786100000000 0.000000000000000 0.000000000000000 b 0.000000000000000 4.629786100000000 0.000000000000000 c 0.000000000000000 0.000000000000000 9.153991850000001 Atomic positions (fractional): 1 Li 0.50000000000000 0.50000000000000 0.33642337686052 6.941 2 Li 0.00000000000000 0.00000000000000 0.83642337686052 6.941 3 Li 0.50000000000000 0.50000000000000 0.66357662313948 6.941 4 Li 0.00000000000000 0.00000000000000 0.16357662313948 6.941 5 F 0.80671487597445 0.19328512402555 0.66212242141452 18.998 6 F 0.69328512402555 0.69328512402555 0.83787757858548 18.998 7 F 0.20251146351431 0.79748853648569 0.00000000000000 18.998 8 F 0.29748853648569 0.29748853648569 0.50000000000000 18.998 9 F 0.79748853648569 0.20251146351431 0.00000000000000 18.998 10 F 0.70251146351431 0.70251146351431 0.50000000000000 18.998 11 F 0.69328512402555 0.69328512402555 0.16212242141452 18.998 12 F 0.80671487597445 0.19328512402555 0.33787757858548 18.998 13 F 0.30671487597445 0.30671487597445 0.83787757858548 18.998 14 F 0.19328512402555 0.80671487597445 0.66212242141452 18.998 15 F 0.30671487597445 0.30671487597445 0.16212242141452 18.998 16 F 0.19328512402555 0.80671487597445 0.33787757858548 18.998 17 Pt 0.00000000000000 0.00000000000000 0.50000000000000 195.084 18 Pt 0.50000000000000 0.50000000000000 0.00000000000000 195.084 -------------------------------- supercell --------------------------------- Lattice vectors: a 9.259572199999999 0.000000000000000 0.000000000000000 b 0.000000000000000 9.259572199999999 0.000000000000000 c 0.000000000000000 0.000000000000000 18.307983700000001 Atomic positions (fractional): 1 Li 0.25000000000000 0.25000000000000 0.16821168843026 6.941 > 1 2 Li 0.75000000000000 0.25000000000000 0.16821168843026 6.941 > 1 3 Li 0.25000000000000 0.75000000000000 0.16821168843026 6.941 > 1 4 Li 0.75000000000000 0.75000000000000 0.16821168843026 6.941 > 1 5 Li 0.25000000000000 0.25000000000000 0.66821168843026 6.941 > 1 6 Li 0.75000000000000 0.25000000000000 0.66821168843026 6.941 > 1 7 Li 0.25000000000000 0.75000000000000 0.66821168843026 6.941 > 1 8 Li 0.75000000000000 0.75000000000000 0.66821168843026 6.941 > 1 9 Li 0.00000000000000 0.00000000000000 0.41821168843026 6.941 > 9 10 Li 0.50000000000000 0.00000000000000 0.41821168843026 6.941 > 9 11 Li 0.00000000000000 0.50000000000000 0.41821168843026 6.941 > 9 12 Li 0.50000000000000 0.50000000000000 0.41821168843026 6.941 > 9 13 Li 0.00000000000000 0.00000000000000 0.91821168843026 6.941 > 9 14 Li 0.50000000000000 0.00000000000000 0.91821168843026 6.941 > 9 15 Li 0.00000000000000 0.50000000000000 0.91821168843026 6.941 > 9 16 Li 0.50000000000000 0.50000000000000 0.91821168843026 6.941 > 9 17 Li 0.25000000000000 0.25000000000000 0.33178831156974 6.941 > 17 18 Li 0.75000000000000 0.25000000000000 0.33178831156974 6.941 > 17 19 Li 0.25000000000000 0.75000000000000 0.33178831156974 6.941 > 17 20 Li 0.75000000000000 0.75000000000000 0.33178831156974 6.941 > 17 21 Li 0.25000000000000 0.25000000000000 0.83178831156974 6.941 > 17 22 Li 0.75000000000000 0.25000000000000 0.83178831156974 6.941 > 17 23 Li 0.25000000000000 0.75000000000000 0.83178831156974 6.941 > 17 24 Li 0.75000000000000 0.75000000000000 0.83178831156974 6.941 > 17 25 Li 0.00000000000000 0.00000000000000 0.08178831156974 6.941 > 25 26 Li 0.50000000000000 0.00000000000000 0.08178831156974 6.941 > 25 27 Li 0.00000000000000 0.50000000000000 0.08178831156974 6.941 > 25 28 Li 0.50000000000000 0.50000000000000 0.08178831156974 6.941 > 25 29 Li 0.00000000000000 0.00000000000000 0.58178831156974 6.941 > 25 30 Li 0.50000000000000 0.00000000000000 0.58178831156974 6.941 > 25 31 Li 0.00000000000000 0.50000000000000 0.58178831156974 6.941 > 25 32 Li 0.50000000000000 0.50000000000000 0.58178831156974 6.941 > 25 33 F 0.40335743798723 0.09664256201277 0.33106121070726 18.998 > 33 34 F 0.90335743798723 0.09664256201277 0.33106121070726 18.998 > 33 35 F 0.40335743798723 0.59664256201277 0.33106121070726 18.998 > 33 36 F 0.90335743798723 0.59664256201277 0.33106121070726 18.998 > 33 37 F 0.40335743798723 0.09664256201277 0.83106121070726 18.998 > 33 38 F 0.90335743798723 0.09664256201277 0.83106121070726 18.998 > 33 39 F 0.40335743798723 0.59664256201277 0.83106121070726 18.998 > 33 40 F 0.90335743798723 0.59664256201277 0.83106121070726 18.998 > 33 41 F 0.34664256201277 0.34664256201277 0.41893878929274 18.998 > 41 42 F 0.84664256201277 0.34664256201277 0.41893878929274 18.998 > 41 43 F 0.34664256201277 0.84664256201277 0.41893878929274 18.998 > 41 44 F 0.84664256201277 0.84664256201277 0.41893878929274 18.998 > 41 45 F 0.34664256201277 0.34664256201277 0.91893878929274 18.998 > 41 46 F 0.84664256201277 0.34664256201277 0.91893878929274 18.998 > 41 47 F 0.34664256201277 0.84664256201277 0.91893878929274 18.998 > 41 48 F 0.84664256201277 0.84664256201277 0.91893878929274 18.998 > 41 49 F 0.10125573175715 0.39874426824285 0.00000000000000 18.998 > 49 50 F 0.60125573175715 0.39874426824285 0.00000000000000 18.998 > 49 51 F 0.10125573175715 0.89874426824285 0.00000000000000 18.998 > 49 52 F 0.60125573175715 0.89874426824285 0.00000000000000 18.998 > 49 53 F 0.10125573175715 0.39874426824285 0.50000000000000 18.998 > 49 54 F 0.60125573175715 0.39874426824285 0.50000000000000 18.998 > 49 55 F 0.10125573175715 0.89874426824285 0.50000000000000 18.998 > 49 56 F 0.60125573175715 0.89874426824285 0.50000000000000 18.998 > 49 57 F 0.14874426824285 0.14874426824285 0.25000000000000 18.998 > 57 58 F 0.64874426824285 0.14874426824285 0.25000000000000 18.998 > 57 59 F 0.14874426824285 0.64874426824285 0.25000000000000 18.998 > 57 60 F 0.64874426824285 0.64874426824285 0.25000000000000 18.998 > 57 61 F 0.14874426824285 0.14874426824285 0.75000000000000 18.998 > 57 62 F 0.64874426824285 0.14874426824285 0.75000000000000 18.998 > 57 63 F 0.14874426824285 0.64874426824285 0.75000000000000 18.998 > 57 64 F 0.64874426824285 0.64874426824285 0.75000000000000 18.998 > 57 65 F 0.39874426824285 0.10125573175715 0.00000000000000 18.998 > 65 66 F 0.89874426824285 0.10125573175715 0.00000000000000 18.998 > 65 67 F 0.39874426824285 0.60125573175715 0.00000000000000 18.998 > 65 68 F 0.89874426824285 0.60125573175715 0.00000000000000 18.998 > 65 69 F 0.39874426824285 0.10125573175715 0.50000000000000 18.998 > 65 70 F 0.89874426824285 0.10125573175715 0.50000000000000 18.998 > 65 71 F 0.39874426824285 0.60125573175715 0.50000000000000 18.998 > 65 72 F 0.89874426824285 0.60125573175715 0.50000000000000 18.998 > 65 73 F 0.35125573175715 0.35125573175715 0.25000000000000 18.998 > 73 74 F 0.85125573175715 0.35125573175715 0.25000000000000 18.998 > 73 75 F 0.35125573175715 0.85125573175715 0.25000000000000 18.998 > 73 76 F 0.85125573175715 0.85125573175715 0.25000000000000 18.998 > 73 77 F 0.35125573175715 0.35125573175715 0.75000000000000 18.998 > 73 78 F 0.85125573175715 0.35125573175715 0.75000000000000 18.998 > 73 79 F 0.35125573175715 0.85125573175715 0.75000000000000 18.998 > 73 80 F 0.85125573175715 0.85125573175715 0.75000000000000 18.998 > 73 81 F 0.34664256201277 0.34664256201277 0.08106121070726 18.998 > 81 82 F 0.84664256201277 0.34664256201277 0.08106121070726 18.998 > 81 83 F 0.34664256201277 0.84664256201277 0.08106121070726 18.998 > 81 84 F 0.84664256201277 0.84664256201277 0.08106121070726 18.998 > 81 85 F 0.34664256201277 0.34664256201277 0.58106121070726 18.998 > 81 86 F 0.84664256201277 0.34664256201277 0.58106121070726 18.998 > 81 87 F 0.34664256201277 0.84664256201277 0.58106121070726 18.998 > 81 88 F 0.84664256201277 0.84664256201277 0.58106121070726 18.998 > 81 89 F 0.40335743798723 0.09664256201277 0.16893878929274 18.998 > 89 90 F 0.90335743798723 0.09664256201277 0.16893878929274 18.998 > 89 91 F 0.40335743798723 0.59664256201277 0.16893878929274 18.998 > 89 92 F 0.90335743798723 0.59664256201277 0.16893878929274 18.998 > 89 93 F 0.40335743798723 0.09664256201277 0.66893878929274 18.998 > 89 94 F 0.90335743798723 0.09664256201277 0.66893878929274 18.998 > 89 95 F 0.40335743798723 0.59664256201277 0.66893878929274 18.998 > 89 96 F 0.90335743798723 0.59664256201277 0.66893878929274 18.998 > 89 97 F 0.15335743798723 0.15335743798723 0.41893878929274 18.998 > 97 98 F 0.65335743798723 0.15335743798723 0.41893878929274 18.998 > 97 99 F 0.15335743798723 0.65335743798723 0.41893878929274 18.998 > 97 100 F 0.65335743798723 0.65335743798723 0.41893878929274 18.998 > 97 101 F 0.15335743798723 0.15335743798723 0.91893878929274 18.998 > 97 102 F 0.65335743798723 0.15335743798723 0.91893878929274 18.998 > 97 103 F 0.15335743798723 0.65335743798723 0.91893878929274 18.998 > 97 104 F 0.65335743798723 0.65335743798723 0.91893878929274 18.998 > 97 105 F 0.09664256201277 0.40335743798723 0.33106121070726 18.998 > 105 106 F 0.59664256201277 0.40335743798723 0.33106121070726 18.998 > 105 107 F 0.09664256201277 0.90335743798723 0.33106121070726 18.998 > 105 108 F 0.59664256201277 0.90335743798723 0.33106121070726 18.998 > 105 109 F 0.09664256201277 0.40335743798723 0.83106121070726 18.998 > 105 110 F 0.59664256201277 0.40335743798723 0.83106121070726 18.998 > 105 111 F 0.09664256201277 0.90335743798723 0.83106121070726 18.998 > 105 112 F 0.59664256201277 0.90335743798723 0.83106121070726 18.998 > 105 113 F 0.15335743798723 0.15335743798723 0.08106121070726 18.998 > 113 114 F 0.65335743798723 0.15335743798723 0.08106121070726 18.998 > 113 115 F 0.15335743798723 0.65335743798723 0.08106121070726 18.998 > 113 116 F 0.65335743798723 0.65335743798723 0.08106121070726 18.998 > 113 117 F 0.15335743798723 0.15335743798723 0.58106121070726 18.998 > 113 118 F 0.65335743798723 0.15335743798723 0.58106121070726 18.998 > 113 119 F 0.15335743798723 0.65335743798723 0.58106121070726 18.998 > 113 120 F 0.65335743798723 0.65335743798723 0.58106121070726 18.998 > 113 121 F 0.09664256201277 0.40335743798723 0.16893878929274 18.998 > 121 122 F 0.59664256201277 0.40335743798723 0.16893878929274 18.998 > 121 123 F 0.09664256201277 0.90335743798723 0.16893878929274 18.998 > 121 124 F 0.59664256201277 0.90335743798723 0.16893878929274 18.998 > 121 125 F 0.09664256201277 0.40335743798723 0.66893878929274 18.998 > 121 126 F 0.59664256201277 0.40335743798723 0.66893878929274 18.998 > 121 127 F 0.09664256201277 0.90335743798723 0.66893878929274 18.998 > 121 128 F 0.59664256201277 0.90335743798723 0.66893878929274 18.998 > 121 129 Pt 0.00000000000000 0.00000000000000 0.25000000000000 195.084 > 129 130 Pt 0.50000000000000 0.00000000000000 0.25000000000000 195.084 > 129 131 Pt 0.00000000000000 0.50000000000000 0.25000000000000 195.084 > 129 132 Pt 0.50000000000000 0.50000000000000 0.25000000000000 195.084 > 129 133 Pt 0.00000000000000 0.00000000000000 0.75000000000000 195.084 > 129 134 Pt 0.50000000000000 0.00000000000000 0.75000000000000 195.084 > 129 135 Pt 0.00000000000000 0.50000000000000 0.75000000000000 195.084 > 129 136 Pt 0.50000000000000 0.50000000000000 0.75000000000000 195.084 > 129 137 Pt 0.25000000000000 0.25000000000000 0.00000000000000 195.084 > 137 138 Pt 0.75000000000000 0.25000000000000 0.00000000000000 195.084 > 137 139 Pt 0.25000000000000 0.75000000000000 0.00000000000000 195.084 > 137 140 Pt 0.75000000000000 0.75000000000000 0.00000000000000 195.084 > 137 141 Pt 0.25000000000000 0.25000000000000 0.50000000000000 195.084 > 137 142 Pt 0.75000000000000 0.25000000000000 0.50000000000000 195.084 > 137 143 Pt 0.25000000000000 0.75000000000000 0.50000000000000 195.084 > 137 144 Pt 0.75000000000000 0.75000000000000 0.50000000000000 195.084 > 137 ---------------------------------------------------------------------------- NAC parameters were read from "phono3py_mlp_eval_fc3_disp.yaml.xz". --------------------------- Dielectric constant ---------------------------- 2.6346707 0.0000000 0.0000000 0.0000000 2.6346707 0.0000000 0.0000000 0.0000000 2.8664396 -------------------------- Born effective charges -------------------------- 1 Li 1.1927247 -0.0993187 0.0000000 -0.0993187 1.1927247 0.0000000 0.0000000 0.0000000 1.2386583 2 Li 1.1927247 0.0993187 0.0000000 0.0993187 1.1927247 0.0000000 0.0000000 0.0000000 1.2386583 3 Li 1.1927247 -0.0993187 0.0000000 -0.0993187 1.1927247 0.0000000 0.0000000 0.0000000 1.2386583 4 Li 1.1927247 0.0993187 0.0000000 0.0993187 1.1927247 0.0000000 0.0000000 0.0000000 1.2386583 5 F -0.7262715 0.2894350 0.3623017 0.2894350 -0.7262715 -0.3623017 0.3591694 -0.3591694 -1.1640677 6 F -0.7262715 -0.2894350 0.3623017 -0.2894350 -0.7262715 0.3623017 0.3591694 0.3591694 -1.1640677 7 F -1.1174929 0.6751267 0.0000000 0.6751267 -1.1174929 0.0000000 0.0000000 0.0000000 -0.4864934 8 F -1.1174929 -0.6751267 0.0000000 -0.6751267 -1.1174929 0.0000000 0.0000000 0.0000000 -0.4864934 9 F -1.1174929 0.6751267 0.0000000 0.6751267 -1.1174929 0.0000000 0.0000000 0.0000000 -0.4864934 10 F -1.1174929 -0.6751267 0.0000000 -0.6751267 -1.1174929 0.0000000 0.0000000 0.0000000 -0.4864934 11 F -0.7262715 -0.2894350 -0.3623017 -0.2894350 -0.7262715 -0.3623017 -0.3591694 -0.3591694 -1.1640677 12 F -0.7262715 0.2894350 -0.3623017 0.2894350 -0.7262715 0.3623017 -0.3591694 0.3591694 -1.1640677 13 F -0.7262715 -0.2894350 -0.3623017 -0.2894350 -0.7262715 -0.3623017 -0.3591694 -0.3591694 -1.1640677 14 F -0.7262715 0.2894350 -0.3623017 0.2894350 -0.7262715 0.3623017 -0.3591694 0.3591694 -1.1640677 15 F -0.7262715 -0.2894350 0.3623017 -0.2894350 -0.7262715 0.3623017 0.3591694 0.3591694 -1.1640677 16 F -0.7262715 0.2894350 0.3623017 0.2894350 -0.7262715 -0.3623017 0.3591694 -0.3591694 -1.1640677 17 Pt 2.7546226 0.2687939 0.0000000 0.2687939 2.7546226 0.0000000 0.0000000 0.0000000 3.1519412 18 Pt 2.7546226 -0.2687939 0.0000000 -0.2687939 2.7546226 0.0000000 0.0000000 0.0000000 3.1519412 ---------------------------------------------------------------------------- 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[ 49, x, x ] using numpy.linalg.pinv. Displacements (in Angstrom): [ 0.0100 0.0000 0.0000] [-0.0100 0.0000 0.0000] [ 0.0000 0.0000 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: 0.00000024 (yyy) 0.00000024 (yyy) 0.00000024 (yyy) fc3 was written into "fc3.hdf5". Max drift of fc2: 0.00000003 (zx) 0.00000003 (zx) fc2 was written into "fc2.hdf5". --------------------------- Calculation settings --------------------------- Non-analytical term correction (NAC): True NAC unit conversion factor: 14.39965 BZ integration: Tetrahedron-method Temperatures: 0.0 300.0 Cutoff frequency: 0.01 Frequency conversion factor to THz: 15.63330 ----------- None of ph-ph interaction calculation was performed. ----------- Summary of calculation was written in "phono3py.yaml". -------------------------[time 2026-01-08 00:22:59]------------------------- _ ___ _ __ __| | / _ \ '_ \ / _` | | __/ | | | (_| | \___|_| |_|\__,_| ---------------------------- ------ calculate LTC ------- ---------------------------- _ _____ _ __ | |__ ___ _ __ ___|___ / _ __ _ _ | '_ \| '_ \ / _ \| '_ \ / _ \ |_ \| '_ \| | | | | |_) | | | | (_) | | | | (_) |__) | |_) | |_| | | .__/|_| |_|\___/|_| |_|\___/____/| .__/ \__, | |_| |_| |___/ 3.23.0 -------------------------[time 2026-01-08 00:23:00]------------------------- 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 4.629786100000000 0.000000000000000 0.000000000000000 b 0.000000000000000 4.629786100000000 0.000000000000000 c 0.000000000000000 0.000000000000000 9.153991850000001 Atomic positions (fractional): 1 Li 0.50000000000000 0.50000000000000 0.33642337686052 6.941 2 Li 0.00000000000000 0.00000000000000 0.83642337686052 6.941 3 Li 0.50000000000000 0.50000000000000 0.66357662313948 6.941 4 Li 0.00000000000000 0.00000000000000 0.16357662313948 6.941 5 F 0.80671487597445 0.19328512402555 0.66212242141452 18.998 6 F 0.69328512402555 0.69328512402555 0.83787757858548 18.998 7 F 0.20251146351431 0.79748853648569 0.00000000000000 18.998 8 F 0.29748853648569 0.29748853648569 0.50000000000000 18.998 9 F 0.79748853648569 0.20251146351431 0.00000000000000 18.998 10 F 0.70251146351431 0.70251146351431 0.50000000000000 18.998 11 F 0.69328512402555 0.69328512402555 0.16212242141452 18.998 12 F 0.80671487597445 0.19328512402555 0.33787757858548 18.998 13 F 0.30671487597445 0.30671487597445 0.83787757858548 18.998 14 F 0.19328512402555 0.80671487597445 0.66212242141452 18.998 15 F 0.30671487597445 0.30671487597445 0.16212242141452 18.998 16 F 0.19328512402555 0.80671487597445 0.33787757858548 18.998 17 Pt 0.00000000000000 0.00000000000000 0.50000000000000 195.084 18 Pt 0.50000000000000 0.50000000000000 0.00000000000000 195.084 -------------------------------- supercell --------------------------------- Lattice vectors: a 9.259572199999999 0.000000000000000 0.000000000000000 b 0.000000000000000 9.259572199999999 0.000000000000000 c 0.000000000000000 0.000000000000000 18.307983700000001 Atomic positions (fractional): 1 Li 0.25000000000000 0.25000000000000 0.16821168843026 6.941 > 1 2 Li 0.75000000000000 0.25000000000000 0.16821168843026 6.941 > 1 3 Li 0.25000000000000 0.75000000000000 0.16821168843026 6.941 > 1 4 Li 0.75000000000000 0.75000000000000 0.16821168843026 6.941 > 1 5 Li 0.25000000000000 0.25000000000000 0.66821168843026 6.941 > 1 6 Li 0.75000000000000 0.25000000000000 0.66821168843026 6.941 > 1 7 Li 0.25000000000000 0.75000000000000 0.66821168843026 6.941 > 1 8 Li 0.75000000000000 0.75000000000000 0.66821168843026 6.941 > 1 9 Li 0.00000000000000 0.00000000000000 0.41821168843026 6.941 > 9 10 Li 0.50000000000000 0.00000000000000 0.41821168843026 6.941 > 9 11 Li 0.00000000000000 0.50000000000000 0.41821168843026 6.941 > 9 12 Li 0.50000000000000 0.50000000000000 0.41821168843026 6.941 > 9 13 Li 0.00000000000000 0.00000000000000 0.91821168843026 6.941 > 9 14 Li 0.50000000000000 0.00000000000000 0.91821168843026 6.941 > 9 15 Li 0.00000000000000 0.50000000000000 0.91821168843026 6.941 > 9 16 Li 0.50000000000000 0.50000000000000 0.91821168843026 6.941 > 9 17 Li 0.25000000000000 0.25000000000000 0.33178831156974 6.941 > 17 18 Li 0.75000000000000 0.25000000000000 0.33178831156974 6.941 > 17 19 Li 0.25000000000000 0.75000000000000 0.33178831156974 6.941 > 17 20 Li 0.75000000000000 0.75000000000000 0.33178831156974 6.941 > 17 21 Li 0.25000000000000 0.25000000000000 0.83178831156974 6.941 > 17 22 Li 0.75000000000000 0.25000000000000 0.83178831156974 6.941 > 17 23 Li 0.25000000000000 0.75000000000000 0.83178831156974 6.941 > 17 24 Li 0.75000000000000 0.75000000000000 0.83178831156974 6.941 > 17 25 Li 0.00000000000000 0.00000000000000 0.08178831156974 6.941 > 25 26 Li 0.50000000000000 0.00000000000000 0.08178831156974 6.941 > 25 27 Li 0.00000000000000 0.50000000000000 0.08178831156974 6.941 > 25 28 Li 0.50000000000000 0.50000000000000 0.08178831156974 6.941 > 25 29 Li 0.00000000000000 0.00000000000000 0.58178831156974 6.941 > 25 30 Li 0.50000000000000 0.00000000000000 0.58178831156974 6.941 > 25 31 Li 0.00000000000000 0.50000000000000 0.58178831156974 6.941 > 25 32 Li 0.50000000000000 0.50000000000000 0.58178831156974 6.941 > 25 33 F 0.40335743798723 0.09664256201277 0.33106121070726 18.998 > 33 34 F 0.90335743798723 0.09664256201277 0.33106121070726 18.998 > 33 35 F 0.40335743798723 0.59664256201277 0.33106121070726 18.998 > 33 36 F 0.90335743798723 0.59664256201277 0.33106121070726 18.998 > 33 37 F 0.40335743798723 0.09664256201277 0.83106121070726 18.998 > 33 38 F 0.90335743798723 0.09664256201277 0.83106121070726 18.998 > 33 39 F 0.40335743798723 0.59664256201277 0.83106121070726 18.998 > 33 40 F 0.90335743798723 0.59664256201277 0.83106121070726 18.998 > 33 41 F 0.34664256201277 0.34664256201277 0.41893878929274 18.998 > 41 42 F 0.84664256201277 0.34664256201277 0.41893878929274 18.998 > 41 43 F 0.34664256201277 0.84664256201277 0.41893878929274 18.998 > 41 44 F 0.84664256201277 0.84664256201277 0.41893878929274 18.998 > 41 45 F 0.34664256201277 0.34664256201277 0.91893878929274 18.998 > 41 46 F 0.84664256201277 0.34664256201277 0.91893878929274 18.998 > 41 47 F 0.34664256201277 0.84664256201277 0.91893878929274 18.998 > 41 48 F 0.84664256201277 0.84664256201277 0.91893878929274 18.998 > 41 49 F 0.10125573175715 0.39874426824285 0.00000000000000 18.998 > 49 50 F 0.60125573175715 0.39874426824285 0.00000000000000 18.998 > 49 51 F 0.10125573175715 0.89874426824285 0.00000000000000 18.998 > 49 52 F 0.60125573175715 0.89874426824285 0.00000000000000 18.998 > 49 53 F 0.10125573175715 0.39874426824285 0.50000000000000 18.998 > 49 54 F 0.60125573175715 0.39874426824285 0.50000000000000 18.998 > 49 55 F 0.10125573175715 0.89874426824285 0.50000000000000 18.998 > 49 56 F 0.60125573175715 0.89874426824285 0.50000000000000 18.998 > 49 57 F 0.14874426824285 0.14874426824285 0.25000000000000 18.998 > 57 58 F 0.64874426824285 0.14874426824285 0.25000000000000 18.998 > 57 59 F 0.14874426824285 0.64874426824285 0.25000000000000 18.998 > 57 60 F 0.64874426824285 0.64874426824285 0.25000000000000 18.998 > 57 61 F 0.14874426824285 0.14874426824285 0.75000000000000 18.998 > 57 62 F 0.64874426824285 0.14874426824285 0.75000000000000 18.998 > 57 63 F 0.14874426824285 0.64874426824285 0.75000000000000 18.998 > 57 64 F 0.64874426824285 0.64874426824285 0.75000000000000 18.998 > 57 65 F 0.39874426824285 0.10125573175715 0.00000000000000 18.998 > 65 66 F 0.89874426824285 0.10125573175715 0.00000000000000 18.998 > 65 67 F 0.39874426824285 0.60125573175715 0.00000000000000 18.998 > 65 68 F 0.89874426824285 0.60125573175715 0.00000000000000 18.998 > 65 69 F 0.39874426824285 0.10125573175715 0.50000000000000 18.998 > 65 70 F 0.89874426824285 0.10125573175715 0.50000000000000 18.998 > 65 71 F 0.39874426824285 0.60125573175715 0.50000000000000 18.998 > 65 72 F 0.89874426824285 0.60125573175715 0.50000000000000 18.998 > 65 73 F 0.35125573175715 0.35125573175715 0.25000000000000 18.998 > 73 74 F 0.85125573175715 0.35125573175715 0.25000000000000 18.998 > 73 75 F 0.35125573175715 0.85125573175715 0.25000000000000 18.998 > 73 76 F 0.85125573175715 0.85125573175715 0.25000000000000 18.998 > 73 77 F 0.35125573175715 0.35125573175715 0.75000000000000 18.998 > 73 78 F 0.85125573175715 0.35125573175715 0.75000000000000 18.998 > 73 79 F 0.35125573175715 0.85125573175715 0.75000000000000 18.998 > 73 80 F 0.85125573175715 0.85125573175715 0.75000000000000 18.998 > 73 81 F 0.34664256201277 0.34664256201277 0.08106121070726 18.998 > 81 82 F 0.84664256201277 0.34664256201277 0.08106121070726 18.998 > 81 83 F 0.34664256201277 0.84664256201277 0.08106121070726 18.998 > 81 84 F 0.84664256201277 0.84664256201277 0.08106121070726 18.998 > 81 85 F 0.34664256201277 0.34664256201277 0.58106121070726 18.998 > 81 86 F 0.84664256201277 0.34664256201277 0.58106121070726 18.998 > 81 87 F 0.34664256201277 0.84664256201277 0.58106121070726 18.998 > 81 88 F 0.84664256201277 0.84664256201277 0.58106121070726 18.998 > 81 89 F 0.40335743798723 0.09664256201277 0.16893878929274 18.998 > 89 90 F 0.90335743798723 0.09664256201277 0.16893878929274 18.998 > 89 91 F 0.40335743798723 0.59664256201277 0.16893878929274 18.998 > 89 92 F 0.90335743798723 0.59664256201277 0.16893878929274 18.998 > 89 93 F 0.40335743798723 0.09664256201277 0.66893878929274 18.998 > 89 94 F 0.90335743798723 0.09664256201277 0.66893878929274 18.998 > 89 95 F 0.40335743798723 0.59664256201277 0.66893878929274 18.998 > 89 96 F 0.90335743798723 0.59664256201277 0.66893878929274 18.998 > 89 97 F 0.15335743798723 0.15335743798723 0.41893878929274 18.998 > 97 98 F 0.65335743798723 0.15335743798723 0.41893878929274 18.998 > 97 99 F 0.15335743798723 0.65335743798723 0.41893878929274 18.998 > 97 100 F 0.65335743798723 0.65335743798723 0.41893878929274 18.998 > 97 101 F 0.15335743798723 0.15335743798723 0.91893878929274 18.998 > 97 102 F 0.65335743798723 0.15335743798723 0.91893878929274 18.998 > 97 103 F 0.15335743798723 0.65335743798723 0.91893878929274 18.998 > 97 104 F 0.65335743798723 0.65335743798723 0.91893878929274 18.998 > 97 105 F 0.09664256201277 0.40335743798723 0.33106121070726 18.998 > 105 106 F 0.59664256201277 0.40335743798723 0.33106121070726 18.998 > 105 107 F 0.09664256201277 0.90335743798723 0.33106121070726 18.998 > 105 108 F 0.59664256201277 0.90335743798723 0.33106121070726 18.998 > 105 109 F 0.09664256201277 0.40335743798723 0.83106121070726 18.998 > 105 110 F 0.59664256201277 0.40335743798723 0.83106121070726 18.998 > 105 111 F 0.09664256201277 0.90335743798723 0.83106121070726 18.998 > 105 112 F 0.59664256201277 0.90335743798723 0.83106121070726 18.998 > 105 113 F 0.15335743798723 0.15335743798723 0.08106121070726 18.998 > 113 114 F 0.65335743798723 0.15335743798723 0.08106121070726 18.998 > 113 115 F 0.15335743798723 0.65335743798723 0.08106121070726 18.998 > 113 116 F 0.65335743798723 0.65335743798723 0.08106121070726 18.998 > 113 117 F 0.15335743798723 0.15335743798723 0.58106121070726 18.998 > 113 118 F 0.65335743798723 0.15335743798723 0.58106121070726 18.998 > 113 119 F 0.15335743798723 0.65335743798723 0.58106121070726 18.998 > 113 120 F 0.65335743798723 0.65335743798723 0.58106121070726 18.998 > 113 121 F 0.09664256201277 0.40335743798723 0.16893878929274 18.998 > 121 122 F 0.59664256201277 0.40335743798723 0.16893878929274 18.998 > 121 123 F 0.09664256201277 0.90335743798723 0.16893878929274 18.998 > 121 124 F 0.59664256201277 0.90335743798723 0.16893878929274 18.998 > 121 125 F 0.09664256201277 0.40335743798723 0.66893878929274 18.998 > 121 126 F 0.59664256201277 0.40335743798723 0.66893878929274 18.998 > 121 127 F 0.09664256201277 0.90335743798723 0.66893878929274 18.998 > 121 128 F 0.59664256201277 0.90335743798723 0.66893878929274 18.998 > 121 129 Pt 0.00000000000000 0.00000000000000 0.25000000000000 195.084 > 129 130 Pt 0.50000000000000 0.00000000000000 0.25000000000000 195.084 > 129 131 Pt 0.00000000000000 0.50000000000000 0.25000000000000 195.084 > 129 132 Pt 0.50000000000000 0.50000000000000 0.25000000000000 195.084 > 129 133 Pt 0.00000000000000 0.00000000000000 0.75000000000000 195.084 > 129 134 Pt 0.50000000000000 0.00000000000000 0.75000000000000 195.084 > 129 135 Pt 0.00000000000000 0.50000000000000 0.75000000000000 195.084 > 129 136 Pt 0.50000000000000 0.50000000000000 0.75000000000000 195.084 > 129 137 Pt 0.25000000000000 0.25000000000000 0.00000000000000 195.084 > 137 138 Pt 0.75000000000000 0.25000000000000 0.00000000000000 195.084 > 137 139 Pt 0.25000000000000 0.75000000000000 0.00000000000000 195.084 > 137 140 Pt 0.75000000000000 0.75000000000000 0.00000000000000 195.084 > 137 141 Pt 0.25000000000000 0.25000000000000 0.50000000000000 195.084 > 137 142 Pt 0.75000000000000 0.25000000000000 0.50000000000000 195.084 > 137 143 Pt 0.25000000000000 0.75000000000000 0.50000000000000 195.084 > 137 144 Pt 0.75000000000000 0.75000000000000 0.50000000000000 195.084 > 137 ---------------------------------------------------------------------------- NAC parameters were read from "phono3py.yaml". --------------------------- Dielectric constant ---------------------------- 2.6346707 0.0000000 0.0000000 0.0000000 2.6346707 0.0000000 0.0000000 0.0000000 2.8664396 -------------------------- Born effective charges -------------------------- 1 Li 1.1927247 -0.0993187 0.0000000 -0.0993187 1.1927247 0.0000000 0.0000000 0.0000000 1.2386583 2 Li 1.1927247 0.0993187 0.0000000 0.0993187 1.1927247 0.0000000 0.0000000 0.0000000 1.2386583 3 Li 1.1927247 -0.0993187 0.0000000 -0.0993187 1.1927247 0.0000000 0.0000000 0.0000000 1.2386583 4 Li 1.1927247 0.0993187 0.0000000 0.0993187 1.1927247 0.0000000 0.0000000 0.0000000 1.2386583 5 F -0.7262715 0.2894350 0.3623017 0.2894350 -0.7262715 -0.3623017 0.3591694 -0.3591694 -1.1640677 6 F -0.7262715 -0.2894350 0.3623017 -0.2894350 -0.7262715 0.3623017 0.3591694 0.3591694 -1.1640677 7 F -1.1174929 0.6751267 0.0000000 0.6751267 -1.1174929 0.0000000 0.0000000 0.0000000 -0.4864934 8 F -1.1174929 -0.6751267 0.0000000 -0.6751267 -1.1174929 0.0000000 0.0000000 0.0000000 -0.4864934 9 F -1.1174929 0.6751267 0.0000000 0.6751267 -1.1174929 0.0000000 0.0000000 0.0000000 -0.4864934 10 F -1.1174929 -0.6751267 0.0000000 -0.6751267 -1.1174929 0.0000000 0.0000000 0.0000000 -0.4864934 11 F -0.7262715 -0.2894350 -0.3623017 -0.2894350 -0.7262715 -0.3623017 -0.3591694 -0.3591694 -1.1640677 12 F -0.7262715 0.2894350 -0.3623017 0.2894350 -0.7262715 0.3623017 -0.3591694 0.3591694 -1.1640677 13 F -0.7262715 -0.2894350 -0.3623017 -0.2894350 -0.7262715 -0.3623017 -0.3591694 -0.3591694 -1.1640677 14 F -0.7262715 0.2894350 -0.3623017 0.2894350 -0.7262715 0.3623017 -0.3591694 0.3591694 -1.1640677 15 F -0.7262715 -0.2894350 0.3623017 -0.2894350 -0.7262715 0.3623017 0.3591694 0.3591694 -1.1640677 16 F -0.7262715 0.2894350 0.3623017 0.2894350 -0.7262715 -0.3623017 0.3591694 -0.3591694 -1.1640677 17 Pt 2.7546226 0.2687939 0.0000000 0.2687939 2.7546226 0.0000000 0.0000000 0.0000000 3.1519412 18 Pt 2.7546226 -0.2687939 0.0000000 -0.2687939 2.7546226 0.0000000 0.0000000 0.0000000 3.1519412 ---------------------------------------------------------------------------- fc3 was read from "fc3.hdf5". fc2 was read from "fc2.hdf5". ----------------------------- Force constants ------------------------------ Max drift of fc3: 0.00000024 (yyy) 0.00000024 (yyy) 0.00000024 (yyy) Max drift of fc2: 0.00000000 (yy) 0.00000000 (yy) --------------------------- Calculation settings --------------------------- Non-analytical term correction (NAC): True NAC unit conversion factor: 14.39965 BZ integration: Tetrahedron-method Temperature: 0.0 10.0 20.0 30.0 40.0 ... 1000.0 Cutoff frequency: 0.01 Frequency conversion factor to THz: 15.63330 Length for sampling mesh generation: 50.00 Generating grid system ... [ 11 11 5 ] 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: 0.71, Number of G-points: 297, Lambda: 0.12 Running harmonic phonon calculations... -------------------- Lattice thermal conductivity (RTA) -------------------- ======================= Grid point 0 (1/63) ======================= q-point: ( 0.00 0.00 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 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 3.39e-05 3.39e-05 Number of triplets: 63 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.000 ( 0.000 0.000 0.000) 0.000 0.000 ( 0.000 0.000 0.000) 0.000 0.000 ( 0.000 0.000 0.000) 0.000 1.428 ( 0.000 0.000 0.000) 0.000 2.016 ( 0.000 0.000 0.000) 0.000 2.016 ( 0.000 0.000 0.000) 0.000 2.664 ( 0.000 0.000 0.000) 0.000 3.032 ( 0.000 0.000 0.000) 0.000 4.128 ( 0.000 0.000 0.000) 0.000 4.128 ( 0.000 0.000 0.000) 0.000 4.820 ( 0.000 0.000 0.000) 0.000 4.820 ( 0.000 0.000 0.000) 0.000 6.209 ( 0.000 0.000 0.000) 0.000 6.464 ( 0.000 0.000 0.000) 0.000 6.464 ( 0.000 0.000 0.000) 0.000 6.606 ( 0.000 0.000 0.000) 0.000 6.758 ( 0.000 0.000 0.000) 0.000 6.978 ( 0.000 0.000 0.000) 0.000 6.978 ( 0.000 0.000 0.000) 0.000 7.337 ( 0.000 0.000 0.000) 0.000 7.522 ( 0.000 0.000 0.000) 0.000 7.522 ( 0.000 0.000 0.000) 0.000 7.642 ( 0.000 0.000 0.000) 0.000 7.642 ( 0.000 0.000 0.000) 0.000 7.728 ( 0.000 0.000 0.000) 0.000 8.304 ( 0.000 0.000 0.000) 0.000 8.440 ( 0.000 0.000 0.000) 0.000 8.448 ( 0.000 0.000 0.000) 0.000 8.538 ( 0.000 0.000 0.000) 0.000 8.538 ( 0.000 0.000 0.000) 0.000 9.337 ( 0.000 0.000 0.000) 0.000 9.337 ( 0.000 0.000 0.000) 0.000 9.525 ( 0.000 0.000 0.000) 0.000 9.525 ( 0.000 0.000 0.000) 0.000 9.848 ( 0.000 0.000 0.000) 0.000 9.848 ( 0.000 0.000 0.000) 0.000 10.140 ( 0.000 0.000 0.000) 0.000 10.451 ( 0.000 0.000 0.000) 0.000 11.355 ( 0.000 0.000 0.000) 0.000 11.404 ( 0.000 0.000 0.000) 0.000 12.277 ( 0.000 0.000 0.000) 0.000 14.746 ( 0.000 0.000 0.000) 0.000 16.645 ( 0.000 0.000 0.000) 0.000 16.645 ( 0.000 0.000 0.000) 0.000 16.959 ( 0.000 0.000 0.000) 0.000 17.028 ( 0.000 0.000 0.000) 0.000 17.028 ( 0.000 0.000 0.000) 0.000 17.125 ( 0.000 0.000 0.000) 0.000 17.125 ( 0.000 0.000 0.000) 0.000 17.349 ( 0.000 0.000 0.000) 0.000 17.378 ( 0.000 0.000 0.000) 0.000 17.985 ( 0.000 0.000 0.000) 0.000 18.042 ( 0.000 0.000 0.000) 0.000 18.814 ( 0.000 0.000 0.000) 0.000 ======================= Grid point 1 (2/63) ======================= 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 3.39e-05 3.39e-05 Number of triplets: 108 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.460 ( 23.372 0.000 0.000) 23.372 0.564 ( 27.844 0.000 0.000) 27.844 0.716 ( 35.845 0.000 0.000) 35.845 1.589 ( 15.039 0.000 0.000) 15.039 2.066 ( 3.826 0.000 0.000) 3.826 2.090 ( 7.265 0.000 0.000) 7.265 2.707 ( 4.282 0.000 0.000) 4.282 2.967 ( -5.928 0.000 0.000) 5.928 4.137 ( 0.081 0.000 0.000) 0.081 4.150 ( 1.915 0.000 0.000) 1.915 4.796 ( -2.242 0.000 0.000) 2.242 4.874 ( 5.264 0.000 0.000) 5.264 6.082 ( -11.762 0.000 0.000) 11.762 6.364 ( -7.831 0.000 0.000) 7.831 6.469 ( 0.579 0.000 0.000) 0.579 6.471 ( -11.446 0.000 0.000) 11.446 6.792 ( 2.401 0.000 0.000) 2.401 7.038 ( 2.114 0.000 0.000) 2.114 7.074 ( 7.085 0.000 0.000) 7.085 7.336 ( -0.228 0.000 0.000) 0.228 7.517 ( -0.149 0.000 0.000) 0.149 7.596 ( 1.991 0.000 0.000) 1.991 7.662 ( 1.993 0.000 0.000) 1.993 7.791 ( 5.519 0.000 0.000) 5.519 8.225 ( -2.067 0.000 0.000) 2.067 8.235 ( -11.535 0.000 0.000) 11.535 8.282 ( -1.950 0.000 0.000) 1.950 8.447 ( 0.544 0.000 0.000) 0.544 8.591 ( 5.260 0.000 0.000) 5.260 8.767 ( 13.187 0.000 0.000) 13.187 9.358 ( -14.032 0.000 0.000) 14.032 9.362 ( 2.084 0.000 0.000) 2.084 9.398 ( -11.680 0.000 0.000) 11.680 9.483 ( 0.706 0.000 0.000) 0.706 9.904 ( 5.790 0.000 0.000) 5.790 10.284 ( 11.730 0.000 0.000) 11.730 10.540 ( 7.961 0.000 0.000) 7.961 11.346 ( -0.922 0.000 0.000) 0.922 11.393 ( -1.119 0.000 0.000) 1.119 11.684 ( -11.466 0.000 0.000) 11.466 12.387 ( 8.595 0.000 0.000) 8.595 14.583 ( -15.466 0.000 0.000) 15.466 16.700 ( 4.935 0.000 0.000) 4.935 16.967 ( 0.548 0.000 0.000) 0.548 17.030 ( 0.100 0.000 0.000) 0.100 17.037 ( 1.151 0.000 0.000) 1.151 17.041 ( 0.274 0.000 0.000) 0.274 17.099 ( -1.772 0.000 0.000) 1.772 17.377 ( -0.135 0.000 0.000) 0.135 17.442 ( 8.138 0.000 0.000) 8.138 17.983 ( -0.132 0.000 0.000) 0.132 18.039 ( -0.027 0.000 0.000) 0.027 18.759 ( -5.532 0.000 0.000) 5.532 18.921 ( -1.329 0.000 0.000) 1.329 ======================= Grid point 2 (3/63) ======================= 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 3.39e-05 3.39e-05 Number of triplets: 108 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.917 ( 23.102 0.000 0.000) 23.102 1.079 ( 24.319 0.000 0.000) 24.319 1.395 ( 33.020 0.000 0.000) 33.020 1.927 ( 16.114 0.000 0.000) 16.114 2.198 ( 11.076 0.000 0.000) 11.076 2.280 ( 11.470 0.000 0.000) 11.470 2.824 ( 7.328 0.000 0.000) 7.328 2.833 ( -6.944 0.000 0.000) 6.944 4.094 ( -5.057 0.000 0.000) 5.057 4.176 ( -0.395 0.000 0.000) 0.395 4.752 ( -1.255 0.000 0.000) 1.255 5.000 ( 6.647 0.000 0.000) 6.647 5.797 ( -16.164 0.000 0.000) 16.164 6.208 ( -14.879 0.000 0.000) 14.879 6.243 ( -2.845 0.000 0.000) 2.845 6.492 ( 1.983 0.000 0.000) 1.983 6.835 ( 2.014 0.000 0.000) 2.014 7.056 ( -0.661 0.000 0.000) 0.661 7.170 ( 1.170 0.000 0.000) 1.170 7.318 ( -1.942 0.000 0.000) 1.942 7.553 ( 4.985 0.000 0.000) 4.985 7.651 ( 3.299 0.000 0.000) 3.299 7.712 ( 2.817 0.000 0.000) 2.817 7.903 ( 5.181 0.000 0.000) 5.181 8.049 ( -6.932 0.000 0.000) 6.932 8.179 ( -2.321 0.000 0.000) 2.321 8.243 ( -1.681 0.000 0.000) 1.681 8.454 ( -0.037 0.000 0.000) 0.037 8.725 ( 7.018 0.000 0.000) 7.018 9.005 ( 10.178 0.000 0.000) 10.178 9.060 ( -14.402 0.000 0.000) 14.402 9.118 ( -15.303 0.000 0.000) 15.303 9.399 ( 1.366 0.000 0.000) 1.366 9.499 ( 0.818 0.000 0.000) 0.818 10.072 ( 10.973 0.000 0.000) 10.973 10.526 ( 12.033 0.000 0.000) 12.033 10.719 ( 9.449 0.000 0.000) 9.449 11.319 ( -1.854 0.000 0.000) 1.854 11.363 ( -1.843 0.000 0.000) 1.843 11.441 ( -12.503 0.000 0.000) 12.503 12.553 ( 7.685 0.000 0.000) 7.685 14.198 ( -22.330 0.000 0.000) 22.330 16.812 ( 6.015 0.000 0.000) 6.015 16.970 ( -0.311 0.000 0.000) 0.311 17.030 ( -0.089 0.000 0.000) 0.089 17.048 ( 0.458 0.000 0.000) 0.458 17.072 ( -0.932 0.000 0.000) 0.932 17.087 ( 4.077 0.000 0.000) 4.077 17.371 ( -0.528 0.000 0.000) 0.528 17.618 ( 8.526 0.000 0.000) 8.526 17.978 ( -0.427 0.000 0.000) 0.427 18.059 ( 2.716 0.000 0.000) 2.716 18.603 ( -10.207 0.000 0.000) 10.207 18.882 ( -2.589 0.000 0.000) 2.589 ======================= Grid point 3 (4/63) ======================= 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 3.39e-05 3.39e-05 Number of triplets: 108 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.364 ( 22.420 0.000 0.000) 22.420 1.513 ( 19.724 0.000 0.000) 19.724 1.991 ( 26.185 0.000 0.000) 26.185 2.145 ( 8.337 0.000 0.000) 8.337 2.515 ( 11.813 0.000 0.000) 11.813 2.522 ( 19.313 0.000 0.000) 19.313 2.713 ( -5.172 0.000 0.000) 5.172 2.978 ( 7.892 0.000 0.000) 7.892 3.937 ( -10.443 0.000 0.000) 10.443 4.098 ( -7.689 0.000 0.000) 7.689 4.779 ( 4.093 0.000 0.000) 4.093 5.102 ( 3.244 0.000 0.000) 3.244 5.484 ( -14.918 0.000 0.000) 14.918 5.900 ( -16.215 0.000 0.000) 16.215 6.284 ( 6.829 0.000 0.000) 6.829 6.552 ( 4.099 0.000 0.000) 4.099 6.875 ( 2.046 0.000 0.000) 2.046 7.014 ( -3.328 0.000 0.000) 3.328 7.121 ( -5.076 0.000 0.000) 5.076 7.249 ( -5.172 0.000 0.000) 5.172 7.707 ( 9.487 0.000 0.000) 9.487 7.715 ( 3.021 0.000 0.000) 3.021 7.764 ( 2.394 0.000 0.000) 2.394 7.973 ( -0.768 0.000 0.000) 0.768 7.980 ( 2.625 0.000 0.000) 2.625 8.143 ( -1.227 0.000 0.000) 1.227 8.223 ( -0.271 0.000 0.000) 0.271 8.441 ( -1.383 0.000 0.000) 1.383 8.663 ( -13.274 0.000 0.000) 13.274 8.783 ( -16.863 0.000 0.000) 16.863 8.997 ( 7.778 0.000 0.000) 7.778 9.195 ( 7.592 0.000 0.000) 7.592 9.416 ( 0.566 0.000 0.000) 0.566 9.510 ( 0.139 0.000 0.000) 0.139 10.312 ( 12.807 0.000 0.000) 12.807 10.740 ( 9.659 0.000 0.000) 9.659 10.895 ( 8.242 0.000 0.000) 8.242 11.212 ( -10.467 0.000 0.000) 10.467 11.274 ( -2.706 0.000 0.000) 2.706 11.324 ( -2.047 0.000 0.000) 2.047 12.681 ( 5.436 0.000 0.000) 5.436 13.752 ( -22.233 0.000 0.000) 22.233 16.930 ( 6.007 0.000 0.000) 6.007 16.961 ( -0.403 0.000 0.000) 0.403 17.024 ( -0.556 0.000 0.000) 0.556 17.057 ( 0.422 0.000 0.000) 0.422 17.061 ( -0.267 0.000 0.000) 0.267 17.195 ( 6.808 0.000 0.000) 6.808 17.353 ( -1.355 0.000 0.000) 1.355 17.743 ( 4.240 0.000 0.000) 4.240 17.965 ( -0.945 0.000 0.000) 0.945 18.163 ( 7.682 0.000 0.000) 7.682 18.369 ( -13.297 0.000 0.000) 13.297 18.820 ( -3.745 0.000 0.000) 3.745 ======================= Grid point 4 (5/63) ======================= 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 3.39e-05 3.39e-05 Number of triplets: 108 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.792 ( 20.948 0.000 0.000) 20.948 1.851 ( 14.616 0.000 0.000) 14.616 2.203 ( 2.412 0.000 0.000) 2.412 2.495 ( 19.868 0.000 0.000) 19.868 2.618 ( -5.294 0.000 0.000) 5.294 2.723 ( 8.895 0.000 0.000) 8.895 2.870 ( 14.971 0.000 0.000) 14.971 3.112 ( 5.169 0.000 0.000) 5.169 3.725 ( -9.648 0.000 0.000) 9.648 3.902 ( -11.213 0.000 0.000) 11.213 4.890 ( 6.479 0.000 0.000) 6.479 5.128 ( -0.315 0.000 0.000) 0.315 5.246 ( -8.457 0.000 0.000) 8.457 5.584 ( -15.469 0.000 0.000) 15.469 6.476 ( 11.529 0.000 0.000) 11.529 6.651 ( 5.813 0.000 0.000) 5.813 6.911 ( 1.355 0.000 0.000) 1.355 6.943 ( -3.411 0.000 0.000) 3.411 7.009 ( -5.635 0.000 0.000) 5.635 7.122 ( -7.477 0.000 0.000) 7.477 7.764 ( 1.926 0.000 0.000) 1.926 7.792 ( 1.027 0.000 0.000) 1.027 7.902 ( 9.250 0.000 0.000) 9.250 8.005 ( 3.524 0.000 0.000) 3.524 8.012 ( 1.002 0.000 0.000) 1.002 8.130 ( -0.279 0.000 0.000) 0.279 8.230 ( 0.850 0.000 0.000) 0.850 8.397 ( -3.051 0.000 0.000) 3.051 8.406 ( -11.568 0.000 0.000) 11.568 8.464 ( -15.288 0.000 0.000) 15.288 9.164 ( 7.896 0.000 0.000) 7.896 9.306 ( 3.630 0.000 0.000) 3.630 9.428 ( 0.751 0.000 0.000) 0.751 9.502 ( -0.895 0.000 0.000) 0.895 10.553 ( 11.332 0.000 0.000) 11.332 10.904 ( 7.030 0.000 0.000) 7.030 11.033 ( -7.841 0.000 0.000) 7.841 11.036 ( 5.904 0.000 0.000) 5.904 11.216 ( -3.053 0.000 0.000) 3.053 11.283 ( -2.118 0.000 0.000) 2.118 12.776 ( 4.568 0.000 0.000) 4.568 13.352 ( -17.969 0.000 0.000) 17.969 16.958 ( 0.133 0.000 0.000) 0.133 17.009 ( -1.015 0.000 0.000) 1.015 17.046 ( 5.442 0.000 0.000) 5.442 17.060 ( 0.444 0.000 0.000) 0.444 17.064 ( 0.173 0.000 0.000) 0.173 17.315 ( -2.620 0.000 0.000) 2.620 17.354 ( 9.383 0.000 0.000) 9.383 17.805 ( 2.576 0.000 0.000) 2.576 17.940 ( -1.620 0.000 0.000) 1.620 18.093 ( -14.419 0.000 0.000) 14.419 18.332 ( 8.811 0.000 0.000) 8.811 18.735 ( -4.854 0.000 0.000) 4.854 ======================= Grid point 5 (6/63) ======================= 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 3.39e-05 3.39e-05 Number of triplets: 108 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.082 ( 8.902 0.000 0.000) 8.902 2.176 ( 17.691 0.000 0.000) 17.691 2.199 ( -2.971 0.000 0.000) 2.971 2.464 ( -11.193 0.000 0.000) 11.193 2.783 ( 8.861 0.000 0.000) 8.861 2.841 ( 2.345 0.000 0.000) 2.345 3.089 ( 7.273 0.000 0.000) 7.273 3.162 ( -0.395 0.000 0.000) 0.395 3.615 ( -0.630 0.000 0.000) 0.630 3.699 ( -8.357 0.000 0.000) 8.357 5.011 ( 5.411 0.000 0.000) 5.411 5.095 ( -3.061 0.000 0.000) 3.061 5.179 ( 2.017 0.000 0.000) 2.017 5.316 ( -11.141 0.000 0.000) 11.141 6.693 ( 9.406 0.000 0.000) 9.406 6.757 ( 3.539 0.000 0.000) 3.539 6.898 ( -0.780 0.000 0.000) 0.780 6.917 ( -0.508 0.000 0.000) 0.508 6.920 ( -3.019 0.000 0.000) 3.019 6.971 ( -7.033 0.000 0.000) 7.033 7.791 ( 0.920 0.000 0.000) 0.920 7.801 ( -0.059 0.000 0.000) 0.059 8.052 ( 4.193 0.000 0.000) 4.193 8.054 ( 5.760 0.000 0.000) 5.760 8.096 ( 5.504 0.000 0.000) 5.504 8.120 ( -1.298 0.000 0.000) 1.298 8.201 ( -10.919 0.000 0.000) 10.919 8.221 ( -7.481 0.000 0.000) 7.481 8.259 ( 2.343 0.000 0.000) 2.343 8.325 ( -4.023 0.000 0.000) 4.023 9.287 ( 4.516 0.000 0.000) 4.516 9.337 ( -0.495 0.000 0.000) 0.495 9.449 ( 1.337 0.000 0.000) 1.337 9.478 ( -1.510 0.000 0.000) 1.510 10.747 ( 8.468 0.000 0.000) 8.468 10.894 ( -6.821 0.000 0.000) 6.821 11.021 ( 5.032 0.000 0.000) 5.032 11.095 ( -1.402 0.000 0.000) 1.402 11.186 ( 1.556 0.000 0.000) 1.556 11.238 ( -2.641 0.000 0.000) 2.641 12.880 ( 6.673 0.000 0.000) 6.673 13.058 ( -11.844 0.000 0.000) 11.844 16.967 ( 0.785 0.000 0.000) 0.785 16.987 ( -1.137 0.000 0.000) 1.137 17.061 ( 0.168 0.000 0.000) 0.168 17.064 ( -0.084 0.000 0.000) 0.084 17.157 ( 5.224 0.000 0.000) 5.224 17.249 ( -4.060 0.000 0.000) 4.060 17.562 ( 11.822 0.000 0.000) 11.822 17.815 ( -13.727 0.000 0.000) 13.727 17.855 ( 2.511 0.000 0.000) 2.511 17.902 ( -2.240 0.000 0.000) 2.240 18.494 ( 7.575 0.000 0.000) 7.575 18.628 ( -6.093 0.000 0.000) 6.093 ======================= Grid point 12 (7/63) ======================= 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 3.39e-05 3.39e-05 Number of triplets: 108 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.549 ( 14.117 14.117 0.000) 19.964 0.652 ( 16.622 16.622 0.000) 23.507 1.142 ( 26.931 26.931 0.000) 38.087 1.724 ( 12.720 12.720 0.000) 17.988 2.116 ( 5.185 5.185 0.000) 7.332 2.139 ( 5.006 5.006 0.000) 7.080 2.750 ( 4.336 4.336 0.000) 6.132 2.916 ( -4.726 -4.726 0.000) 6.684 4.143 ( -0.516 -0.516 0.000) 0.730 4.158 ( 1.087 1.087 0.000) 1.537 4.743 ( -3.535 -3.535 0.000) 5.000 4.953 ( 6.057 6.057 0.000) 8.566 5.974 ( -9.928 -9.928 0.000) 14.040 6.355 ( -3.887 -3.887 0.000) 5.497 6.374 ( -9.538 -9.538 0.000) 13.489 6.395 ( -2.262 -2.262 0.000) 3.199 6.824 ( 2.103 2.103 0.000) 2.974 6.970 ( -2.270 -2.270 0.000) 3.210 7.208 ( 7.286 7.286 0.000) 10.304 7.339 ( 0.189 0.189 0.000) 0.267 7.518 ( -0.586 -0.586 0.000) 0.828 7.589 ( 0.796 0.796 0.000) 1.126 7.695 ( 3.040 3.040 0.000) 4.299 7.840 ( 4.364 4.364 0.000) 6.172 8.124 ( -4.369 -4.369 0.000) 6.179 8.209 ( -3.485 -3.485 0.000) 4.928 8.357 ( 1.306 1.306 0.000) 1.848 8.458 ( 0.926 0.926 0.000) 1.309 8.534 ( -0.161 -0.161 0.000) 0.228 8.916 ( 9.940 9.940 0.000) 14.058 9.063 ( -16.895 -16.895 0.000) 23.893 9.406 ( 3.054 3.054 0.000) 4.319 9.510 ( 1.243 1.243 0.000) 1.758 9.536 ( 0.772 0.772 0.000) 1.091 9.947 ( 4.780 4.780 0.000) 6.760 10.289 ( 3.374 3.374 0.000) 4.772 10.641 ( 8.036 8.036 0.000) 11.364 11.315 ( -2.487 -2.487 0.000) 3.517 11.408 ( 0.865 0.865 0.000) 1.224 11.525 ( -10.621 -10.621 0.000) 15.020 12.419 ( 3.518 3.518 0.000) 4.975 14.490 ( -11.785 -11.785 0.000) 16.666 16.689 ( 1.999 1.999 0.000) 2.827 16.972 ( 0.295 0.295 0.000) 0.417 16.996 ( -1.481 -1.481 0.000) 2.094 17.023 ( -0.261 -0.261 0.000) 0.369 17.057 ( 1.726 1.726 0.000) 2.440 17.158 ( 1.590 1.590 0.000) 2.249 17.374 ( -0.279 -0.279 0.000) 0.395 17.508 ( 5.971 5.971 0.000) 8.444 17.946 ( -2.678 -2.678 0.000) 3.787 18.056 ( 1.674 1.674 0.000) 2.368 18.705 ( -5.430 -5.430 0.000) 7.679 18.949 ( 0.413 0.413 0.000) 0.584 ======================= Grid point 13 (8/63) ======================= 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 3.39e-05 3.39e-05 Number of triplets: 183 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.975 ( 24.750 -2.451 0.000) 24.871 1.028 ( 20.602 10.625 0.000) 23.180 1.664 ( 25.607 19.548 0.000) 32.216 2.009 ( 13.287 7.670 0.000) 15.342 2.258 ( 10.733 5.725 0.000) 12.164 2.306 ( 11.389 3.199 0.000) 11.830 2.806 ( -5.873 -2.582 0.000) 6.416 2.869 ( 7.474 4.531 0.000) 8.741 4.087 ( -5.452 -1.121 0.000) 5.566 4.169 ( -1.183 -0.744 0.000) 1.398 4.689 ( -1.048 -4.696 0.000) 4.811 5.076 ( 5.708 5.950 0.000) 8.245 5.726 ( -14.526 -6.934 0.000) 16.096 6.130 ( -14.475 -7.758 0.000) 16.423 6.255 ( -2.728 1.168 0.000) 2.967 6.420 ( 2.768 -5.629 0.000) 6.273 6.855 ( 1.097 1.170 0.000) 1.604 6.939 ( -1.689 -7.238 0.000) 7.432 7.278 ( -1.302 5.789 0.000) 5.934 7.334 ( -0.972 1.310 0.000) 1.631 7.526 ( 2.402 -2.159 0.000) 3.229 7.642 ( 4.400 -0.964 0.000) 4.504 7.770 ( 4.387 5.670 0.000) 7.169 7.933 ( 4.602 2.811 0.000) 5.392 8.058 ( -2.460 -6.278 0.000) 6.743 8.110 ( -5.281 5.923 0.000) 7.935 8.349 ( -1.292 4.483 0.000) 4.666 8.474 ( 0.400 1.823 0.000) 1.866 8.607 ( 1.640 -8.533 0.000) 8.689 8.731 ( -10.466 -17.723 0.000) 20.582 9.120 ( 8.984 8.128 0.000) 12.115 9.418 ( -11.056 14.548 0.000) 18.272 9.452 ( 1.115 4.467 0.000) 4.604 9.521 ( 0.404 1.689 0.000) 1.737 10.093 ( 9.808 2.362 0.000) 10.089 10.442 ( 10.906 -5.519 0.000) 12.223 10.802 ( 7.784 6.029 0.000) 9.845 11.262 ( -2.767 -3.552 0.000) 4.503 11.331 ( -9.210 -9.208 0.000) 13.023 11.416 ( -0.113 3.164 0.000) 3.166 12.509 ( 5.165 -2.881 0.000) 5.914 14.152 ( -20.856 -6.036 0.000) 21.711 16.777 ( 6.000 -2.012 0.000) 6.328 16.972 ( -0.298 0.189 0.000) 0.353 16.979 ( -0.387 -2.581 0.000) 2.609 17.021 ( 0.045 -0.636 0.000) 0.637 17.110 ( 3.828 2.069 0.000) 4.351 17.168 ( -0.064 4.758 0.000) 4.758 17.365 ( -0.674 -0.582 0.000) 0.891 17.634 ( 5.755 1.395 0.000) 5.922 17.909 ( -0.683 -4.847 0.000) 4.895 18.099 ( 2.834 2.579 0.000) 3.832 18.552 ( -9.960 -5.080 0.000) 11.181 18.921 ( -2.908 2.312 0.000) 3.715 ======================= Grid point 14 (9/63) ======================= 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 3.39e-05 3.39e-05 Number of triplets: 183 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.439 ( 21.017 7.341 0.000) 22.262 1.442 ( 21.975 -4.544 0.000) 22.440 2.120 ( 17.127 9.942 0.000) 19.803 2.201 ( 10.748 5.992 0.000) 12.306 2.500 ( 11.642 -0.525 0.000) 11.654 2.602 ( 17.949 7.153 0.000) 19.321 2.702 ( -4.561 -1.028 0.000) 4.675 3.028 ( 8.182 4.949 0.000) 9.563 3.929 ( -10.189 -1.000 0.000) 10.238 4.077 ( -8.147 -2.199 0.000) 8.439 4.727 ( 4.747 -4.163 0.000) 6.314 5.152 ( 1.752 3.991 0.000) 4.359 5.436 ( -14.137 -4.795 0.000) 14.928 5.827 ( -15.954 -7.116 0.000) 17.469 6.289 ( 6.124 0.660 0.000) 6.160 6.495 ( 4.858 -4.591 0.000) 6.684 6.869 ( 0.221 -0.672 0.000) 0.707 6.891 ( -3.040 -8.742 0.000) 9.255 7.185 ( -6.958 2.883 0.000) 7.532 7.293 ( -3.421 3.360 0.000) 4.795 7.594 ( 4.001 -5.397 0.000) 6.719 7.739 ( 4.493 -1.820 0.000) 4.847 7.865 ( 5.447 8.359 0.000) 9.977 7.990 ( -0.946 1.918 0.000) 2.139 8.031 ( -0.232 -6.075 0.000) 6.080 8.055 ( 2.026 6.925 0.000) 7.215 8.323 ( -1.240 4.833 0.000) 4.990 8.368 ( -14.040 -15.185 0.000) 20.681 8.467 ( -1.111 2.640 0.000) 2.864 8.848 ( 10.146 -9.020 0.000) 13.576 9.153 ( -14.029 19.999 0.000) 24.429 9.268 ( 5.020 4.392 0.000) 6.670 9.453 ( -0.397 3.406 0.000) 3.429 9.532 ( 0.388 2.042 0.000) 2.078 10.311 ( 11.834 0.018 0.000) 11.834 10.669 ( 11.480 -5.858 0.000) 12.888 10.936 ( 5.683 2.864 0.000) 6.364 11.160 ( -8.172 -5.038 0.000) 9.600 11.212 ( -2.227 -3.274 0.000) 3.960 11.402 ( -1.414 4.796 0.000) 5.000 12.610 ( 5.024 -5.840 0.000) 7.704 13.725 ( -21.602 -3.313 0.000) 21.855 16.902 ( 6.428 -2.683 0.000) 6.965 16.964 ( -0.338 0.314 0.000) 0.462 16.981 ( 0.639 -2.857 0.000) 2.927 17.019 ( -0.317 -0.407 0.000) 0.516 17.159 ( -0.870 5.210 0.000) 5.282 17.209 ( 6.291 1.410 0.000) 6.447 17.344 ( -1.527 -0.921 0.000) 1.783 17.709 ( 2.178 -3.293 0.000) 3.949 17.913 ( 0.376 -4.169 0.000) 4.185 18.183 ( 6.032 1.321 0.000) 6.175 18.325 ( -12.875 -4.410 0.000) 13.609 18.845 ( -4.657 1.631 0.000) 4.935 ======================= Grid point 15 (10/63) ======================= 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 3.39e-05 3.39e-05 Number of triplets: 183 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.820 ( 16.387 -2.530 0.000) 16.581 1.843 ( 19.883 5.064 0.000) 20.518 2.236 ( 1.533 3.077 0.000) 3.437 2.541 ( 16.399 4.120 0.000) 16.909 2.617 ( -4.776 -0.030 0.000) 4.776 2.702 ( 8.596 -1.943 0.000) 8.813 2.931 ( 14.500 6.221 0.000) 15.778 3.168 ( 5.549 5.577 0.000) 7.867 3.723 ( -9.459 -0.378 0.000) 9.467 3.880 ( -10.984 -2.310 0.000) 11.224 4.849 ( 7.034 -3.549 0.000) 7.879 5.149 ( -1.803 1.449 0.000) 2.313 5.207 ( -8.387 -4.000 0.000) 9.292 5.519 ( -15.032 -6.467 0.000) 16.364 6.468 ( 11.067 -0.644 0.000) 11.086 6.609 ( 6.684 -3.630 0.000) 7.606 6.835 ( -2.129 -8.113 0.000) 8.388 6.856 ( -1.788 -3.248 0.000) 3.708 7.034 ( -7.850 0.010 0.000) 7.850 7.193 ( -7.021 4.427 0.000) 8.300 7.674 ( 3.998 -6.390 0.000) 7.538 7.794 ( 1.150 -1.631 0.000) 1.995 7.942 ( -2.282 -2.826 0.000) 3.632 7.978 ( 5.380 5.471 0.000) 7.673 8.046 ( 1.649 -3.553 0.000) 3.917 8.110 ( -3.003 -6.040 0.000) 6.745 8.190 ( 1.513 6.450 0.000) 6.625 8.304 ( -0.601 3.857 0.000) 3.903 8.430 ( -2.649 3.336 0.000) 4.260 8.840 ( -14.274 21.243 0.000) 25.593 9.064 ( 8.545 -7.494 0.000) 11.366 9.331 ( 1.132 0.731 0.000) 1.347 9.452 ( 0.453 2.389 0.000) 2.432 9.528 ( -0.767 2.371 0.000) 2.492 10.538 ( 10.861 -1.548 0.000) 10.971 10.875 ( 9.035 -3.122 0.000) 9.559 11.011 ( -7.042 -2.417 0.000) 7.445 11.024 ( 3.315 -0.980 0.000) 3.457 11.180 ( -0.739 -1.235 0.000) 1.440 11.359 ( -2.972 5.115 0.000) 5.915 12.710 ( 5.344 -5.795 0.000) 7.883 13.331 ( -17.982 -2.329 0.000) 18.132 16.962 ( 0.167 0.430 0.000) 0.462 17.004 ( 1.673 -2.200 0.000) 2.764 17.008 ( -0.815 -0.016 0.000) 0.815 17.024 ( 6.004 -2.465 0.000) 6.490 17.134 ( -1.733 3.975 0.000) 4.336 17.302 ( -2.859 -1.404 0.000) 3.185 17.357 ( 8.771 0.332 0.000) 8.777 17.747 ( 2.137 -5.230 0.000) 5.650 17.902 ( -1.582 -3.512 0.000) 3.852 18.059 ( -13.848 -3.418 0.000) 14.264 18.325 ( 7.880 -0.984 0.000) 7.941 18.742 ( -5.782 0.089 0.000) 5.783 ======================= Grid point 16 (11/63) ======================= 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 3.39e-05 3.39e-05 Number of triplets: 183 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.081 ( 10.048 -0.210 0.000) 10.050 2.207 ( 16.711 3.111 0.000) 16.998 2.215 ( -3.779 1.570 0.000) 4.092 2.477 ( -10.330 1.285 0.000) 10.409 2.777 ( 7.090 -0.586 0.000) 7.114 2.817 ( 2.526 -2.183 0.000) 3.339 3.149 ( 7.487 6.070 0.000) 9.639 3.225 ( -0.256 6.084 0.000) 6.090 3.611 ( -1.023 -0.545 0.000) 1.159 3.685 ( -7.835 -1.514 0.000) 7.980 4.983 ( 6.262 -2.610 0.000) 6.784 5.088 ( -4.300 -0.908 0.000) 4.395 5.136 ( 1.538 -4.407 0.000) 4.668 5.260 ( -10.533 -5.484 0.000) 11.875 6.670 ( 8.068 -2.322 0.000) 8.395 6.766 ( 5.966 0.968 0.000) 6.044 6.803 ( 0.470 -7.047 0.000) 7.063 6.826 ( 1.493 -6.110 0.000) 6.290 6.897 ( -5.637 -3.164 0.000) 6.464 7.011 ( -11.269 1.240 0.000) 11.337 7.746 ( 3.106 -4.719 0.000) 5.650 7.791 ( -1.362 -2.432 0.000) 2.787 7.936 ( 1.993 -5.245 0.000) 5.611 8.008 ( -4.808 -6.417 0.000) 8.018 8.056 ( 2.536 -0.511 0.000) 2.587 8.077 ( 0.601 -0.176 0.000) 0.626 8.312 ( 1.815 3.818 0.000) 4.227 8.334 ( 9.950 16.525 0.000) 19.289 8.368 ( -3.383 4.043 0.000) 5.271 8.563 ( -13.216 20.499 0.000) 24.390 9.218 ( 6.523 -6.063 0.000) 8.905 9.312 ( -2.973 -2.962 0.000) 4.197 9.472 ( 1.473 2.256 0.000) 2.694 9.504 ( -1.607 2.384 0.000) 2.875 10.729 ( 8.518 -2.020 0.000) 8.754 10.877 ( -6.891 -1.856 0.000) 7.137 11.009 ( 4.479 -1.452 0.000) 4.708 11.056 ( -0.400 -2.981 0.000) 3.008 11.202 ( 3.282 1.666 0.000) 3.681 11.285 ( -4.403 3.789 0.000) 5.809 12.834 ( 7.770 -4.243 0.000) 8.853 13.031 ( -12.548 -2.741 0.000) 12.844 16.971 ( 0.747 0.440 0.000) 0.867 16.989 ( -1.012 0.290 0.000) 1.053 17.045 ( 2.328 -0.504 0.000) 2.382 17.091 ( -2.189 1.643 0.000) 2.737 17.138 ( 5.145 -2.073 0.000) 5.547 17.231 ( -4.237 -1.911 0.000) 4.648 17.553 ( 11.164 -0.911 0.000) 11.201 17.792 ( -13.076 -2.204 0.000) 13.260 17.798 ( 2.967 -5.087 0.000) 5.889 17.857 ( -2.857 -4.168 0.000) 5.053 18.479 ( 7.579 -1.862 0.000) 7.804 18.619 ( -6.716 -1.304 0.000) 6.841 ======================= Grid point 24 (12/63) ======================= 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 3.39e-05 3.39e-05 Number of triplets: 108 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.083 ( 12.791 12.791 0.000) 18.090 1.298 ( 16.088 16.088 0.000) 22.752 2.048 ( 18.594 18.594 0.000) 26.295 2.179 ( 8.183 8.183 0.000) 11.573 2.353 ( 4.973 4.973 0.000) 7.033 2.487 ( 14.210 14.210 0.000) 20.095 2.743 ( -3.566 -3.566 0.000) 5.043 2.994 ( 7.923 7.923 0.000) 11.205 4.029 ( -5.176 -5.176 0.000) 7.320 4.132 ( -3.836 -3.836 0.000) 5.425 4.622 ( -1.151 -1.151 0.000) 1.627 5.183 ( 4.099 4.099 0.000) 5.797 5.541 ( -11.473 -11.473 0.000) 16.226 5.919 ( -13.163 -13.163 0.000) 18.615 6.280 ( 0.761 0.761 0.000) 1.076 6.348 ( 0.155 0.155 0.000) 0.220 6.814 ( -5.470 -5.470 0.000) 7.736 6.865 ( -0.177 -0.177 0.000) 0.250 7.310 ( -3.400 -3.400 0.000) 4.808 7.355 ( 0.494 0.494 0.000) 0.699 7.508 ( 0.614 0.614 0.000) 0.869 7.634 ( 0.750 0.750 0.000) 1.061 7.902 ( 7.138 7.138 0.000) 10.095 7.968 ( -2.547 -2.547 0.000) 3.602 8.001 ( 3.658 3.658 0.000) 5.174 8.234 ( 3.760 3.760 0.000) 5.318 8.365 ( -15.362 -15.362 0.000) 21.726 8.391 ( 0.157 0.157 0.000) 0.223 8.514 ( 1.897 1.897 0.000) 2.683 8.529 ( -0.043 -0.043 0.000) 0.061 9.258 ( 5.404 5.404 0.000) 7.642 9.535 ( 3.067 3.067 0.000) 4.337 9.541 ( 0.374 0.374 0.000) 0.528 9.608 ( 3.181 3.181 0.000) 4.499 10.173 ( 5.867 5.867 0.000) 8.297 10.395 ( 2.478 2.478 0.000) 3.505 10.911 ( 4.707 4.707 0.000) 6.656 11.157 ( -7.573 -7.573 0.000) 10.710 11.200 ( -2.496 -2.496 0.000) 3.530 11.468 ( 1.913 1.913 0.000) 2.705 12.480 ( 0.065 0.065 0.000) 0.092 13.939 ( -14.976 -14.976 0.000) 21.180 16.777 ( 2.145 2.145 0.000) 3.033 16.947 ( -0.822 -0.822 0.000) 1.162 16.974 ( -0.031 -0.031 0.000) 0.044 17.013 ( -0.156 -0.156 0.000) 0.220 17.164 ( 3.441 3.441 0.000) 4.867 17.240 ( 2.425 2.425 0.000) 3.429 17.348 ( -1.163 -1.163 0.000) 1.644 17.649 ( -0.508 -0.508 0.000) 0.719 17.839 ( -1.519 -1.519 0.000) 2.149 18.146 ( 2.289 2.289 0.000) 3.236 18.410 ( -9.186 -9.186 0.000) 12.991 18.926 ( -2.119 -2.119 0.000) 2.996 ======================= Grid point 25 (13/63) ======================= 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 3.39e-05 3.39e-05 Number of triplets: 183 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.411 ( 18.967 2.405 0.000) 19.119 1.635 ( 17.729 12.031 0.000) 21.426 2.286 ( 3.518 7.446 0.000) 8.235 2.386 ( 14.754 10.994 0.000) 18.399 2.488 ( 8.404 -0.779 0.000) 8.440 2.677 ( -3.022 -1.452 0.000) 3.352 2.803 ( 16.765 12.923 0.000) 21.168 3.165 ( 8.928 8.713 0.000) 12.475 3.885 ( -9.077 -3.761 0.000) 9.825 4.003 ( -8.958 -5.588 0.000) 10.558 4.659 ( 4.556 -1.953 0.000) 4.957 5.216 ( -0.860 1.739 0.000) 1.940 5.300 ( -12.307 -8.856 0.000) 15.162 5.636 ( -15.122 -11.908 0.000) 19.248 6.322 ( 4.849 3.096 0.000) 5.753 6.417 ( 5.562 -2.589 0.000) 6.135 6.720 ( -4.084 -8.240 0.000) 9.196 6.850 ( -1.324 -1.153 0.000) 1.755 7.179 ( -8.939 -3.992 0.000) 9.790 7.346 ( -1.739 1.814 0.000) 2.513 7.519 ( 0.706 -1.878 0.000) 2.006 7.671 ( 2.224 -5.218 0.000) 5.672 7.959 ( 1.443 -0.121 0.000) 1.448 8.026 ( -8.398 -2.130 0.000) 8.664 8.036 ( 6.226 8.133 0.000) 10.242 8.062 ( -5.098 -6.459 0.000) 8.229 8.314 ( 3.979 12.553 0.000) 13.168 8.374 ( -1.420 0.664 0.000) 1.568 8.536 ( 0.157 3.828 0.000) 3.831 8.661 ( 10.849 -8.566 0.000) 13.823 9.318 ( 0.323 0.387 0.000) 0.504 9.525 ( -1.090 3.128 0.000) 3.312 9.538 ( -8.664 17.817 0.000) 19.812 9.580 ( 1.040 2.642 0.000) 2.839 10.317 ( 8.458 0.743 0.000) 8.490 10.546 ( 11.337 -5.881 0.000) 12.771 10.981 ( 2.319 1.520 0.000) 2.773 11.035 ( -5.315 -7.058 0.000) 8.835 11.170 ( -0.495 -0.825 0.000) 0.962 11.485 ( -0.317 3.389 0.000) 3.403 12.510 ( 2.982 -3.429 0.000) 4.545 13.603 ( -18.277 -9.135 0.000) 20.433 16.849 ( 4.815 -2.000 0.000) 5.214 16.947 ( 0.858 -0.749 0.000) 1.139 16.972 ( -0.081 0.415 0.000) 0.423 17.013 ( 0.018 -0.161 0.000) 0.162 17.247 ( 5.090 2.397 0.000) 5.626 17.259 ( -0.608 4.751 0.000) 4.790 17.315 ( -2.317 -2.144 0.000) 3.157 17.626 ( -0.903 -4.750 0.000) 4.835 17.836 ( 0.180 -3.366 0.000) 3.371 18.197 ( 3.287 0.035 0.000) 3.288 18.202 ( -11.636 -7.841 0.000) 14.032 18.845 ( -5.754 -2.209 0.000) 6.163 ======================= Grid point 26 (14/63) ======================= 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 3.39e-05 3.39e-05 Number of triplets: 183 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.778 ( 17.481 -1.156 0.000) 17.519 1.980 ( 17.119 8.526 0.000) 19.124 2.313 ( -0.674 4.471 0.000) 4.522 2.618 ( -3.411 0.169 0.000) 3.415 2.628 ( 9.464 3.443 0.000) 10.070 2.655 ( 8.038 -1.863 0.000) 8.251 3.108 ( 13.613 11.350 0.000) 17.724 3.321 ( 6.331 9.675 0.000) 11.562 3.700 ( -8.773 -2.281 0.000) 9.065 3.807 ( -10.224 -5.211 0.000) 11.475 4.777 ( 6.950 -3.246 0.000) 7.670 5.091 ( -8.106 -7.599 0.000) 11.111 5.159 ( -4.530 -0.910 0.000) 4.620 5.345 ( -14.001 -10.788 0.000) 17.675 6.466 ( 8.853 0.820 0.000) 8.891 6.548 ( 7.849 -1.538 0.000) 7.998 6.662 ( -1.442 -9.135 0.000) 9.248 6.811 ( -2.596 -1.485 0.000) 2.991 6.984 ( -10.388 -5.261 0.000) 11.645 7.257 ( -8.098 2.431 0.000) 8.455 7.552 ( 2.722 -5.457 0.000) 6.098 7.698 ( 0.272 -7.783 0.000) 7.788 7.849 ( -4.591 -6.432 0.000) 7.902 8.009 ( 3.211 2.250 0.000) 3.921 8.010 ( -3.578 -1.594 0.000) 3.917 8.132 ( 2.864 7.128 0.000) 7.682 8.353 ( -0.044 1.571 0.000) 1.572 8.454 ( 9.786 15.121 0.000) 18.011 8.518 ( -1.947 5.058 0.000) 5.419 8.885 ( 11.125 -6.857 0.000) 13.069 9.228 ( -10.708 6.117 0.000) 12.332 9.369 ( -6.236 12.459 0.000) 13.933 9.512 ( 0.048 3.384 0.000) 3.384 9.582 ( -0.750 2.710 0.000) 2.812 10.492 ( 9.032 -3.079 0.000) 9.542 10.778 ( 11.097 -6.534 0.000) 12.878 10.931 ( -5.579 -5.850 0.000) 8.083 11.008 ( 0.614 -0.637 0.000) 0.885 11.182 ( 1.719 1.149 0.000) 2.067 11.450 ( -3.245 3.843 0.000) 5.029 12.596 ( 5.796 -4.702 0.000) 7.464 13.253 ( -16.779 -5.623 0.000) 17.696 16.953 ( 5.509 -4.066 0.000) 6.847 16.974 ( 0.309 0.727 0.000) 0.790 16.982 ( 2.808 -0.308 0.000) 2.825 17.010 ( -0.374 0.235 0.000) 0.442 17.218 ( -3.348 4.597 0.000) 5.687 17.254 ( -3.854 -3.538 0.000) 5.232 17.367 ( 7.144 0.649 0.000) 7.174 17.635 ( 1.855 -5.420 0.000) 5.729 17.820 ( -1.984 -4.498 0.000) 4.916 17.965 ( -12.230 -5.981 0.000) 13.614 18.284 ( 5.536 -3.277 0.000) 6.434 18.712 ( -7.473 -3.552 0.000) 8.274 ======================= Grid point 27 (15/63) ======================= 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 3.39e-05 3.39e-05 Number of triplets: 183 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.073 ( 12.206 -0.527 0.000) 12.217 2.251 ( -5.907 1.742 0.000) 6.159 2.291 ( 14.104 5.282 0.000) 15.061 2.513 ( -8.098 2.286 0.000) 8.415 2.757 ( 3.824 -2.209 0.000) 4.416 2.770 ( 2.799 -1.503 0.000) 3.178 3.318 ( 7.386 10.700 0.000) 13.002 3.389 ( 0.126 10.371 0.000) 10.371 3.585 ( -1.929 -2.276 0.000) 2.983 3.634 ( -6.444 -3.773 0.000) 7.467 4.918 ( 7.128 -3.765 0.000) 8.061 5.012 ( 0.490 -7.992 0.000) 8.007 5.051 ( -6.296 -2.968 0.000) 6.960 5.111 ( -9.151 -9.405 0.000) 13.123 6.618 ( 6.139 -2.265 0.000) 6.544 6.679 ( 3.409 -8.598 0.000) 9.249 6.697 ( 0.987 -3.067 0.000) 3.222 6.795 ( -8.225 -7.070 0.000) 10.846 6.797 ( 7.424 2.236 0.000) 7.753 7.038 ( -13.154 2.159 0.000) 13.330 7.617 ( 3.590 -7.521 0.000) 8.334 7.678 ( -2.265 -8.269 0.000) 8.574 7.845 ( 3.020 -4.204 0.000) 5.177 7.927 ( -4.611 -2.772 0.000) 5.380 8.076 ( 3.438 3.400 0.000) 4.835 8.135 ( -2.113 4.449 0.000) 4.925 8.391 ( 3.445 4.082 0.000) 5.341 8.463 ( -3.494 5.144 0.000) 6.218 8.682 ( 13.115 16.129 0.000) 20.788 8.953 ( -13.474 14.653 0.000) 19.907 9.098 ( 8.286 -3.326 0.000) 8.928 9.252 ( -6.726 0.803 0.000) 6.774 9.527 ( 1.316 3.037 0.000) 3.310 9.557 ( -1.574 2.728 0.000) 3.149 10.662 ( 8.176 -4.831 0.000) 9.497 10.810 ( -6.815 -5.254 0.000) 8.605 10.946 ( 5.541 -4.907 0.000) 7.401 11.005 ( -1.092 -2.356 0.000) 2.597 11.246 ( 5.013 2.677 0.000) 5.683 11.360 ( -5.738 3.443 0.000) 6.692 12.741 ( 9.109 -4.482 0.000) 10.152 12.958 ( -13.075 -4.318 0.000) 13.769 16.984 ( 0.686 0.825 0.000) 1.073 16.999 ( -0.722 0.644 0.000) 0.968 17.049 ( 4.306 0.838 0.000) 4.387 17.066 ( 5.280 -4.568 0.000) 6.982 17.138 ( -4.496 2.842 0.000) 5.319 17.168 ( -4.867 -4.673 0.000) 6.747 17.529 ( 9.358 -1.501 0.000) 9.478 17.690 ( 3.538 -5.092 0.000) 6.200 17.732 ( -11.266 -3.787 0.000) 11.885 17.763 ( -3.579 -4.830 0.000) 6.012 18.411 ( 7.212 -5.177 0.000) 8.878 18.560 ( -7.849 -4.971 0.000) 9.291 ======================= Grid point 36 (16/63) ======================= 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 3.39e-05 3.39e-05 Number of triplets: 108 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.543 ( 10.490 10.490 0.000) 14.836 1.893 ( 13.864 13.864 0.000) 19.607 2.425 ( 5.092 5.092 0.000) 7.201 2.471 ( 0.572 0.572 0.000) 0.808 2.583 ( 8.679 8.679 0.000) 12.274 2.650 ( -1.203 -1.203 0.000) 1.701 3.082 ( 14.750 14.750 0.000) 20.860 3.354 ( 10.033 10.033 0.000) 14.189 3.777 ( -7.035 -7.035 0.000) 9.949 3.858 ( -8.857 -8.857 0.000) 12.526 4.663 ( 2.284 2.284 0.000) 3.230 5.105 ( -10.367 -10.367 0.000) 14.661 5.202 ( -3.174 -3.174 0.000) 4.488 5.379 ( -13.817 -13.817 0.000) 19.540 6.411 ( 2.923 2.923 0.000) 4.133 6.422 ( 6.350 6.350 0.000) 8.980 6.576 ( -6.238 -6.238 0.000) 8.821 6.823 ( -1.628 -1.628 0.000) 2.303 7.042 ( -9.342 -9.342 0.000) 13.212 7.364 ( -0.162 -0.162 0.000) 0.230 7.498 ( -1.299 -1.299 0.000) 1.837 7.570 ( -3.614 -3.614 0.000) 5.111 7.841 ( -9.220 -9.220 0.000) 13.039 8.001 ( 3.724 3.724 0.000) 5.266 8.057 ( -1.188 -1.188 0.000) 1.680 8.183 ( 6.394 6.394 0.000) 9.042 8.369 ( -0.737 -0.737 0.000) 1.042 8.536 ( 0.415 0.415 0.000) 0.587 8.598 ( 2.080 2.080 0.000) 2.941 8.631 ( 14.576 14.576 0.000) 20.614 9.278 ( -4.411 -4.411 0.000) 6.238 9.563 ( 0.898 0.898 0.000) 1.270 9.621 ( 1.135 1.135 0.000) 1.605 9.789 ( 5.821 5.821 0.000) 8.233 10.349 ( 2.683 2.683 0.000) 3.794 10.491 ( 2.005 2.005 0.000) 2.835 10.904 ( -6.068 -6.068 0.000) 8.581 10.997 ( 0.324 0.324 0.000) 0.458 11.176 ( 1.264 1.264 0.000) 1.787 11.525 ( 0.480 0.480 0.000) 0.678 12.488 ( 1.068 1.068 0.000) 1.511 13.381 ( -12.923 -12.923 0.000) 18.276 16.836 ( 0.728 0.728 0.000) 1.030 16.952 ( 1.362 1.362 0.000) 1.926 16.980 ( 0.411 0.411 0.000) 0.582 17.014 ( 0.236 0.236 0.000) 0.334 17.254 ( -4.110 -4.110 0.000) 5.812 17.303 ( 3.397 3.397 0.000) 4.805 17.334 ( 2.206 2.206 0.000) 3.120 17.546 ( -2.633 -2.633 0.000) 3.724 17.780 ( -2.516 -2.516 0.000) 3.558 18.027 ( -9.674 -9.674 0.000) 13.681 18.191 ( -0.312 -0.312 0.000) 0.441 18.755 ( -6.642 -6.642 0.000) 9.394 ======================= Grid point 37 (17/63) ======================= 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 3.39e-05 3.39e-05 Number of triplets: 183 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.792 ( 14.033 2.846 0.000) 14.319 2.165 ( 13.490 9.990 0.000) 16.786 2.395 ( -4.422 2.985 0.000) 5.336 2.587 ( 6.954 -2.557 0.000) 7.409 2.626 ( -1.605 0.585 0.000) 1.708 2.716 ( 4.655 3.557 0.000) 5.858 3.355 ( 12.472 13.233 0.000) 18.184 3.532 ( 7.327 11.220 0.000) 13.401 3.627 ( -7.602 -5.179 0.000) 9.198 3.676 ( -8.987 -7.856 0.000) 11.937 4.737 ( 4.938 -0.654 0.000) 4.981 4.921 ( -7.576 -9.157 0.000) 11.885 5.105 ( -6.185 -4.441 0.000) 7.614 5.114 ( -12.597 -12.262 0.000) 17.579 6.486 ( -2.474 -8.480 0.000) 8.833 6.494 ( 5.398 2.044 0.000) 5.772 6.589 ( 9.601 5.943 0.000) 11.292 6.787 ( -1.742 -1.210 0.000) 2.121 6.834 ( -11.281 -9.648 0.000) 14.844 7.306 ( -6.830 2.685 0.000) 7.339 7.469 ( -0.714 -3.154 0.000) 3.234 7.536 ( -0.966 -7.647 0.000) 7.708 7.722 ( -1.798 -6.260 0.000) 6.514 7.990 ( -5.151 -1.477 0.000) 5.359 8.084 ( 4.403 4.821 0.000) 6.529 8.263 ( 0.829 6.151 0.000) 6.206 8.378 ( 2.814 1.002 0.000) 2.987 8.595 ( 6.318 -2.330 0.000) 6.734 8.608 ( -1.127 3.655 0.000) 3.824 8.950 ( 16.090 15.206 0.000) 22.139 9.152 ( -8.058 -7.380 0.000) 10.926 9.571 ( 0.212 2.312 0.000) 2.322 9.623 ( -0.738 1.284 0.000) 1.481 9.751 ( -8.016 19.468 0.000) 21.054 10.426 ( 5.155 -3.182 0.000) 6.058 10.632 ( 10.372 -7.823 0.000) 12.991 10.792 ( -5.672 -7.846 0.000) 9.682 10.992 ( -1.030 -1.216 0.000) 1.593 11.218 ( 3.061 2.429 0.000) 3.908 11.500 ( -3.045 0.992 0.000) 3.203 12.548 ( 4.961 -0.138 0.000) 4.962 13.119 ( -13.274 -7.786 0.000) 15.389 16.876 ( 3.191 -3.313 0.000) 4.600 16.990 ( 0.605 0.866 0.000) 1.056 17.001 ( 3.619 2.197 0.000) 4.234 17.018 ( 0.057 0.576 0.000) 0.579 17.159 ( -5.278 -5.821 0.000) 7.857 17.316 ( -3.876 5.274 0.000) 6.545 17.384 ( 4.878 1.154 0.000) 5.012 17.546 ( 2.322 -3.855 0.000) 4.500 17.732 ( -2.472 -4.289 0.000) 4.951 17.833 ( -9.821 -7.169 0.000) 12.159 18.203 ( 1.995 -4.523 0.000) 4.943 18.599 ( -8.843 -7.757 0.000) 11.763 ======================= Grid point 38 (18/63) ======================= 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 3.39e-05 3.39e-05 Number of triplets: 183 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.061 ( 12.586 -0.727 0.000) 12.607 2.269 ( -8.488 -0.307 0.000) 8.494 2.407 ( 10.647 6.269 0.000) 12.355 2.565 ( -5.263 2.943 0.000) 6.030 2.706 ( 4.761 -2.023 0.000) 5.173 2.759 ( -0.381 -0.066 0.000) 0.386 3.515 ( -2.840 -4.930 0.000) 5.689 3.534 ( -4.688 -6.312 0.000) 7.863 3.551 ( 7.001 12.534 0.000) 14.357 3.615 ( 0.649 12.058 0.000) 12.076 4.837 ( -0.499 -9.290 0.000) 9.303 4.848 ( 6.186 -3.033 0.000) 6.889 4.909 ( -7.594 -10.601 0.000) 13.040 4.976 ( -6.713 -4.380 0.000) 8.016 6.495 ( 3.631 -9.842 0.000) 10.490 6.602 ( 5.147 0.728 0.000) 5.199 6.625 ( -9.219 -10.006 0.000) 13.606 6.683 ( -2.326 1.032 0.000) 2.545 6.861 ( 11.213 4.570 0.000) 12.109 7.106 ( -12.401 4.765 0.000) 13.285 7.479 ( 1.434 -6.154 0.000) 6.318 7.511 ( -1.611 -7.825 0.000) 7.989 7.762 ( 4.744 -4.470 0.000) 6.518 7.875 ( -6.186 -2.906 0.000) 6.834 8.167 ( 3.873 5.364 0.000) 6.616 8.234 ( -2.841 5.526 0.000) 6.213 8.465 ( 5.043 3.135 0.000) 5.938 8.556 ( -3.940 3.963 0.000) 5.588 8.760 ( 9.837 -6.039 0.000) 11.542 8.961 ( -10.198 -7.880 0.000) 12.888 9.263 ( 14.872 18.812 0.000) 23.980 9.537 ( -12.853 21.361 0.000) 24.930 9.580 ( 0.798 2.140 0.000) 2.284 9.601 ( -1.265 1.584 0.000) 2.028 10.544 ( 6.561 -6.838 0.000) 9.477 10.673 ( -6.416 -8.226 0.000) 10.432 10.826 ( 8.359 -7.364 0.000) 11.140 10.946 ( -4.000 -3.970 0.000) 5.636 11.300 ( 5.265 2.655 0.000) 5.897 11.412 ( -5.568 1.713 0.000) 5.825 12.679 ( 8.391 -1.581 0.000) 8.539 12.874 ( -11.348 -3.983 0.000) 12.026 16.955 ( 4.684 -5.794 0.000) 7.451 17.003 ( 0.692 1.068 0.000) 1.273 17.014 ( -0.423 0.943 0.000) 1.033 17.054 ( -5.254 -6.502 0.000) 8.359 17.093 ( 5.506 3.323 0.000) 6.431 17.211 ( -6.176 4.603 0.000) 7.702 17.498 ( 6.797 -1.517 0.000) 6.964 17.608 ( 3.594 -3.441 0.000) 4.976 17.650 ( -8.659 -4.369 0.000) 9.698 17.677 ( -3.239 -3.922 0.000) 5.087 18.280 ( 5.865 -7.712 0.000) 9.689 18.425 ( -8.503 -8.523 0.000) 12.039 ======================= Grid point 48 (19/63) ======================= 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 3.39e-05 3.39e-05 Number of triplets: 108 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.890 ( 6.915 6.915 0.000) 9.779 2.361 ( 9.674 9.674 0.000) 13.681 2.372 ( -5.389 -5.389 0.000) 7.621 2.602 ( 4.098 4.098 0.000) 5.795 2.638 ( 0.410 0.410 0.000) 0.581 2.767 ( 1.408 1.408 0.000) 1.991 3.507 ( -6.507 -6.507 0.000) 9.202 3.516 ( -7.820 -7.820 0.000) 11.059 3.604 ( 11.512 11.512 0.000) 16.281 3.732 ( 8.365 8.365 0.000) 11.829 4.751 ( 1.882 1.882 0.000) 2.662 4.756 ( -7.005 -7.005 0.000) 9.906 4.884 ( -10.616 -10.616 0.000) 15.013 5.000 ( -5.769 -5.769 0.000) 8.159 6.346 ( -5.159 -5.159 0.000) 7.295 6.555 ( 4.002 4.002 0.000) 5.659 6.623 ( -11.304 -11.304 0.000) 15.987 6.757 ( -1.547 -1.547 0.000) 2.188 6.758 ( 10.302 10.302 0.000) 14.569 7.338 ( -1.097 -1.097 0.000) 1.551 7.419 ( -2.435 -2.435 0.000) 3.444 7.424 ( -3.265 -3.265 0.000) 4.618 7.623 ( -2.465 -2.465 0.000) 3.486 7.927 ( -5.125 -5.125 0.000) 7.248 8.183 ( 4.993 4.993 0.000) 7.061 8.374 ( 3.222 3.222 0.000) 4.557 8.391 ( 2.210 2.210 0.000) 3.125 8.558 ( 0.649 0.649 0.000) 0.918 8.646 ( -0.037 -0.037 0.000) 0.052 8.975 ( -9.523 -9.523 0.000) 13.467 9.308 ( 18.617 18.617 0.000) 26.328 9.600 ( 0.707 0.707 0.000) 1.000 9.631 ( -0.364 -0.364 0.000) 0.515 10.032 ( 5.937 5.937 0.000) 8.396 10.387 ( -0.347 -0.347 0.000) 0.491 10.526 ( -0.034 -0.034 0.000) 0.048 10.640 ( -7.268 -7.268 0.000) 10.278 10.948 ( -3.628 -3.628 0.000) 5.131 11.275 ( 3.355 3.355 0.000) 4.745 11.488 ( -2.064 -2.064 0.000) 2.919 12.584 ( 3.516 3.516 0.000) 4.972 12.960 ( -8.141 -8.141 0.000) 11.513 16.836 ( -0.555 -0.555 0.000) 0.785 17.008 ( 0.927 0.927 0.000) 1.310 17.029 ( 0.467 0.467 0.000) 0.660 17.038 ( -5.770 -5.770 0.000) 8.160 17.070 ( 4.292 4.292 0.000) 6.070 17.406 ( 1.413 1.413 0.000) 1.999 17.415 ( 2.193 2.193 0.000) 3.101 17.478 ( -1.300 -1.300 0.000) 1.838 17.660 ( -2.985 -2.985 0.000) 4.222 17.693 ( -6.947 -6.947 0.000) 9.824 18.128 ( -2.445 -2.445 0.000) 3.458 18.423 ( -9.617 -9.617 0.000) 13.601 ======================= Grid point 49 (20/63) ======================= 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 3.39e-05 3.39e-05 Number of triplets: 183 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.051 ( 8.994 -0.046 0.000) 8.995 2.227 ( -8.615 -3.864 0.000) 9.442 2.530 ( 7.109 6.085 0.000) 9.358 2.624 ( -2.381 2.915 0.000) 3.763 2.697 ( 4.658 1.191 0.000) 4.808 2.764 ( -1.852 0.425 0.000) 1.900 3.398 ( -3.327 -6.754 0.000) 7.529 3.401 ( -3.457 -6.438 0.000) 7.307 3.784 ( 6.245 10.405 0.000) 12.135 3.833 ( 1.426 9.275 0.000) 9.384 4.671 ( -1.145 -6.891 0.000) 6.985 4.718 ( -5.764 -8.188 0.000) 10.013 4.806 ( 3.668 -1.175 0.000) 3.851 4.892 ( -5.047 -3.850 0.000) 6.348 6.309 ( 1.863 -8.381 0.000) 8.585 6.418 ( -8.708 -10.516 0.000) 13.653 6.638 ( 4.092 2.531 0.000) 4.812 6.709 ( -3.042 1.015 0.000) 3.207 6.989 ( 12.309 8.428 0.000) 14.918 7.218 ( -10.170 6.135 0.000) 11.877 7.383 ( -0.518 -3.605 0.000) 3.642 7.390 ( -1.084 -4.326 0.000) 4.460 7.665 ( 5.738 -5.296 0.000) 7.808 7.800 ( -7.261 -4.948 0.000) 8.787 8.276 ( 4.366 5.592 0.000) 7.094 8.349 ( -2.882 6.072 0.000) 6.721 8.501 ( 5.986 0.417 0.000) 6.000 8.604 ( -4.045 0.631 0.000) 4.094 8.631 ( 6.317 -5.369 0.000) 8.290 8.787 ( -9.185 -8.805 0.000) 12.724 9.607 ( 0.318 0.667 0.000) 0.739 9.618 ( -0.734 0.169 0.000) 0.753 9.659 ( 16.657 19.971 0.000) 26.006 9.945 ( -11.668 19.053 0.000) 22.342 10.419 ( 3.417 -5.197 0.000) 6.220 10.511 ( -5.790 -7.597 0.000) 9.552 10.659 ( 10.227 -9.406 0.000) 13.895 10.840 ( -7.503 -7.007 0.000) 10.266 11.348 ( 3.998 2.177 0.000) 4.552 11.427 ( -3.857 -0.064 0.000) 3.858 12.677 ( 5.802 1.057 0.000) 5.897 12.807 ( -7.312 -2.943 0.000) 7.882 16.856 ( 2.492 -3.915 0.000) 4.641 16.929 ( -4.823 -5.797 0.000) 7.541 17.024 ( 0.715 1.047 0.000) 1.268 17.033 ( -0.131 0.861 0.000) 0.871 17.180 ( 6.558 5.529 0.000) 8.578 17.317 ( -6.913 6.023 0.000) 9.169 17.474 ( 3.848 -0.786 0.000) 3.927 17.539 ( 4.140 -4.066 0.000) 5.803 17.568 ( -5.655 -3.881 0.000) 6.859 17.607 ( -2.785 -3.256 0.000) 4.285 18.131 ( 3.037 -6.786 0.000) 7.435 18.244 ( -8.050 -9.266 0.000) 12.274 ======================= Grid point 60 (21/63) ======================= 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 3.39e-05 3.39e-05 Number of triplets: 108 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.070 ( 2.213 2.213 0.000) 3.130 2.138 ( -4.525 -4.525 0.000) 6.399 2.632 ( 3.835 3.835 0.000) 5.423 2.664 ( 0.614 0.614 0.000) 0.868 2.736 ( 2.199 2.199 0.000) 3.110 2.765 ( -0.581 -0.581 0.000) 0.821 3.292 ( -3.118 -3.118 0.000) 4.410 3.297 ( -3.464 -3.464 0.000) 4.899 3.933 ( 4.375 4.375 0.000) 6.187 3.952 ( 2.509 2.509 0.000) 3.548 4.587 ( -1.526 -1.526 0.000) 2.159 4.605 ( -3.255 -3.255 0.000) 4.603 4.801 ( 0.664 0.664 0.000) 0.939 4.831 ( -2.326 -2.326 0.000) 3.289 6.200 ( -1.994 -1.994 0.000) 2.820 6.244 ( -6.263 -6.263 0.000) 8.857 6.686 ( 2.076 2.076 0.000) 2.937 6.713 ( -0.607 -0.607 0.000) 0.858 7.172 ( 9.325 9.325 0.000) 13.187 7.293 ( -0.858 -0.858 0.000) 1.213 7.336 ( -1.118 -1.118 0.000) 1.580 7.338 ( -1.281 -1.281 0.000) 1.812 7.594 ( 0.258 0.258 0.000) 0.365 7.682 ( -6.570 -6.570 0.000) 9.291 8.381 ( 4.897 4.897 0.000) 6.925 8.445 ( 0.684 0.684 0.000) 0.967 8.499 ( 2.149 2.149 0.000) 3.040 8.576 ( -3.339 -3.339 0.000) 4.722 8.579 ( 0.313 0.313 0.000) 0.442 8.640 ( -5.687 -5.687 0.000) 8.043 9.612 ( 0.030 0.030 0.000) 0.043 9.615 ( -0.270 -0.270 0.000) 0.382 10.019 ( 16.109 16.109 0.000) 22.782 10.208 ( 2.526 2.526 0.000) 3.572 10.360 ( -0.603 -0.603 0.000) 0.852 10.394 ( -4.031 -4.031 0.000) 5.700 10.515 ( -0.259 -0.259 0.000) 0.366 10.668 ( -10.214 -10.214 0.000) 14.444 11.386 ( 1.693 1.693 0.000) 2.395 11.414 ( -1.141 -1.141 0.000) 1.614 12.710 ( 2.128 2.128 0.000) 3.009 12.755 ( -2.402 -2.402 0.000) 3.397 16.811 ( -0.458 -0.458 0.000) 0.648 16.839 ( -3.164 -3.164 0.000) 4.475 17.041 ( 0.579 0.579 0.000) 0.819 17.045 ( 0.238 0.238 0.000) 0.336 17.304 ( 6.868 6.868 0.000) 9.713 17.433 ( -0.752 -0.752 0.000) 1.064 17.443 ( 0.481 0.481 0.000) 0.680 17.472 ( 0.704 0.704 0.000) 0.995 17.504 ( -2.504 -2.504 0.000) 3.541 17.539 ( -4.094 -4.094 0.000) 5.790 18.045 ( -1.302 -1.302 0.000) 1.842 18.090 ( -5.667 -5.667 0.000) 8.014 ======================= Grid point 121 (22/63) ======================= q-point: ( 0.00 0.00 0.20) 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 3.39e-05 3.39e-05 Number of triplets: 63 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.502 ( 0.000 0.000 22.964) 22.964 0.502 ( 0.000 0.000 22.964) 22.964 0.953 ( -0.000 -0.000 42.255) 42.255 1.583 ( 0.000 0.000 13.088) 13.088 1.857 ( 0.000 0.000 -13.550) 13.550 1.857 ( 0.000 0.000 -13.550) 13.550 2.568 ( 0.000 0.000 -8.601) 8.601 2.900 ( 0.000 0.000 -12.268) 12.268 4.220 ( 0.000 0.000 6.950) 6.950 4.220 ( 0.000 0.000 6.950) 6.950 4.846 ( 0.000 0.000 2.434) 2.434 4.846 ( 0.000 0.000 2.434) 2.434 6.225 ( -0.000 -0.000 1.527) 1.527 6.390 ( -0.000 -0.000 -6.273) 6.273 6.390 ( 0.000 0.000 -6.273) 6.273 6.495 ( 0.000 0.000 -6.502) 6.502 6.889 ( 0.000 0.000 8.171) 8.171 6.972 ( 0.000 -0.000 -0.509) 0.509 6.972 ( -0.000 0.000 -0.509) 0.509 7.305 ( 0.000 0.000 -2.939) 2.939 7.518 ( 0.000 -0.000 -0.321) 0.321 7.518 ( -0.000 0.000 -0.321) 0.321 7.590 ( 0.000 -0.000 -3.556) 3.556 7.590 ( 0.000 0.000 -3.556) 3.556 7.702 ( 0.000 0.000 -0.435) 0.435 8.263 ( 0.000 0.000 -11.858) 11.858 8.419 ( 0.000 0.000 8.496) 8.496 8.620 ( 0.000 0.000 6.565) 6.565 8.620 ( -0.000 -0.000 6.565) 6.565 8.664 ( -0.000 -0.000 3.386) 3.386 9.178 ( 0.000 0.000 -9.528) 9.528 9.178 ( -0.000 0.000 -9.528) 9.528 9.675 ( 0.000 0.000 8.363) 8.363 9.675 ( 0.000 0.000 8.363) 8.363 9.848 ( 0.000 0.000 0.009) 0.009 9.848 ( 0.000 0.000 0.009) 0.009 10.171 ( 0.000 0.000 2.677) 2.677 10.427 ( 0.000 0.000 -2.640) 2.640 11.457 ( 0.000 0.000 4.853) 4.853 12.139 ( 0.000 0.000 -11.121) 11.121 13.835 ( 0.000 0.000 12.818) 12.818 14.674 ( 0.000 0.000 -6.536) 6.536 16.659 ( 0.000 0.000 1.092) 1.092 16.659 ( -0.000 0.000 1.092) 1.092 17.030 ( -0.000 0.000 0.140) 0.140 17.030 ( 0.000 0.000 0.140) 0.140 17.106 ( 0.000 0.000 -1.591) 1.591 17.106 ( -0.000 -0.000 -1.591) 1.591 17.347 ( 0.000 0.000 -0.145) 0.145 17.371 ( 0.000 0.000 -0.581) 0.581 17.988 ( 0.000 0.000 0.337) 0.337 18.034 ( 0.000 0.000 -0.668) 0.668 18.839 ( 0.000 0.000 2.146) 2.146 19.008 ( 0.000 0.000 -1.469) 1.469 ======================= Grid point 122 (23/63) ======================= q-point: ( 0.09 0.00 0.20) 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 3.39e-05 3.39e-05 Number of triplets: 168 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.623 ( 13.370 0.000 16.969) 21.603 0.749 ( 20.350 0.000 14.811) 25.170 1.211 ( 21.854 0.000 32.786) 39.402 1.719 ( 12.609 0.000 10.915) 16.678 1.915 ( 5.710 0.000 -12.357) 13.613 1.921 ( 6.141 0.000 -14.255) 15.522 2.616 ( 4.789 0.000 -8.102) 9.411 2.876 ( -2.093 0.000 -9.197) 9.432 4.212 ( -1.179 0.000 5.892) 6.009 4.239 ( 1.109 0.000 6.309) 6.406 4.831 ( -1.318 0.000 3.328) 3.580 4.902 ( 5.322 0.000 2.482) 5.872 6.096 ( -11.601 0.000 1.236) 11.667 6.299 ( -7.209 0.000 -5.293) 8.943 6.405 ( -8.991 0.000 -4.777) 10.181 6.422 ( 1.061 0.000 -4.807) 4.923 6.874 ( 0.530 0.000 5.881) 5.905 7.017 ( 3.301 0.000 -1.761) 3.742 7.059 ( 5.542 0.000 -1.080) 5.647 7.300 ( -0.493 0.000 -3.273) 3.310 7.502 ( -2.269 0.000 -2.694) 3.522 7.548 ( 0.681 0.000 -4.089) 4.145 7.575 ( 1.768 0.000 -1.868) 2.573 7.693 ( 5.727 0.000 -18.166) 19.047 7.842 ( 9.467 0.000 2.401) 9.767 8.275 ( 0.804 0.000 -7.836) 7.878 8.392 ( -2.453 0.000 8.298) 8.653 8.512 ( -5.150 0.000 4.924) 7.125 8.663 ( 4.206 0.000 5.752) 7.126 8.837 ( 10.737 0.000 3.675) 11.349 9.147 ( -4.212 0.000 -8.827) 9.780 9.202 ( -1.620 0.000 -10.850) 10.971 9.572 ( -6.999 0.000 8.565) 11.061 9.615 ( -5.878 0.000 6.862) 9.035 9.906 ( 5.976 0.000 0.092) 5.977 10.103 ( 20.112 0.000 -20.505) 28.722 10.309 ( 11.163 0.000 2.211) 11.380 10.529 ( 9.050 0.000 -2.492) 9.387 11.462 ( 0.554 0.000 6.276) 6.300 12.227 ( 7.885 0.000 -10.963) 13.504 13.247 ( -40.445 0.000 42.220) 58.466 14.504 ( -16.047 0.000 -7.179) 17.580 16.715 ( 5.020 0.000 1.184) 5.157 16.790 ( 8.067 0.000 -5.084) 9.536 17.023 ( -0.763 0.000 -0.545) 0.937 17.031 ( 0.212 0.000 0.165) 0.268 17.059 ( -2.627 0.000 -1.190) 2.884 17.085 ( -1.175 0.000 -1.194) 1.675 17.430 ( 3.063 0.000 1.292) 3.324 17.438 ( 7.930 0.000 -0.276) 7.934 17.989 ( -0.071 0.000 0.405) 0.411 18.032 ( -0.010 0.000 -0.596) 0.596 18.782 ( -5.642 0.000 2.017) 5.992 18.940 ( -4.658 0.000 -0.266) 4.666 ======================= Grid point 123 (24/63) ======================= q-point: ( 0.18 0.00 0.20) 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 3.39e-05 3.39e-05 Number of triplets: 168 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.974 ( 20.710 0.000 7.878) 22.158 1.175 ( 21.622 0.000 8.393) 23.194 1.693 ( 25.773 0.000 21.996) 33.884 1.962 ( 9.206 0.000 -0.649) 9.229 2.077 ( 9.114 0.000 -15.872) 18.303 2.131 ( 17.623 0.000 -1.309) 17.672 2.745 ( 7.868 0.000 -6.861) 10.439 2.841 ( -0.794 0.000 -2.100) 2.245 4.149 ( -5.721 0.000 4.468) 7.259 4.233 ( -2.566 0.000 3.897) 4.666 4.812 ( 0.018 0.000 5.392) 5.392 5.024 ( 6.038 0.000 1.830) 6.309 5.819 ( -15.522 0.000 2.072) 15.660 6.144 ( -11.141 0.000 -5.081) 12.245 6.219 ( -5.040 0.000 -1.968) 5.410 6.437 ( 1.179 0.000 -4.938) 5.077 6.891 ( 0.661 0.000 4.788) 4.834 7.060 ( 0.358 0.000 0.027) 0.359 7.139 ( 1.937 0.000 -2.997) 3.569 7.280 ( -1.850 0.000 -3.525) 3.982 7.465 ( -0.554 0.000 -7.814) 7.834 7.599 ( 0.833 0.000 -8.015) 8.058 7.623 ( 6.112 0.000 -1.131) 6.216 7.748 ( 1.566 0.000 -11.362) 11.469 8.011 ( 7.253 0.000 4.192) 8.377 8.290 ( 0.640 0.000 -2.198) 2.289 8.337 ( -2.794 0.000 8.044) 8.515 8.430 ( -3.279 0.000 2.848) 4.343 8.753 ( 2.361 0.000 1.353) 2.722 9.007 ( -0.561 0.000 -5.393) 5.423 9.014 ( -6.312 0.000 -1.877) 6.585 9.104 ( -0.900 0.000 2.510) 2.667 9.477 ( -2.799 0.000 5.336) 6.025 9.525 ( -2.630 0.000 2.290) 3.488 10.072 ( 10.326 0.000 -0.112) 10.327 10.406 ( 10.146 0.000 -25.491) 27.436 10.537 ( 11.405 0.000 1.204) 11.468 10.729 ( 10.255 0.000 -3.299) 10.772 11.480 ( 1.291 0.000 10.246) 10.327 12.359 ( -0.648 0.000 2.918) 2.989 12.621 ( -17.779 0.000 32.314) 36.882 14.108 ( -22.756 0.000 -8.249) 24.205 16.828 ( 6.085 0.000 1.344) 6.231 16.905 ( 3.412 0.000 -4.105) 5.338 17.002 ( -1.177 0.000 -2.033) 2.349 17.030 ( -0.064 0.000 -1.671) 1.672 17.052 ( 2.206 0.000 -0.781) 2.341 17.075 ( -0.024 0.000 -0.134) 0.136 17.459 ( 0.254 0.000 4.789) 4.796 17.607 ( 8.169 0.000 -0.932) 8.222 17.982 ( -0.684 0.000 0.331) 0.760 18.044 ( 1.498 0.000 -1.216) 1.929 18.629 ( -9.444 0.000 2.367) 9.736 18.858 ( -3.846 0.000 -2.259) 4.460 ======================= Grid point 124 (25/63) ======================= q-point: ( 0.27 0.00 0.20) 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 3.39e-05 3.39e-05 Number of triplets: 168 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.396 ( 21.635 0.000 4.102) 22.020 1.571 ( 18.428 0.000 5.234) 19.157 2.107 ( 6.571 0.000 -3.867) 7.625 2.188 ( 23.418 0.000 15.217) 27.927 2.253 ( 8.259 0.000 -16.347) 18.315 2.515 ( 19.484 0.000 0.826) 19.502 2.845 ( 2.293 0.000 4.041) 4.646 2.919 ( 8.217 0.000 -4.789) 9.511 3.985 ( -10.617 0.000 3.917) 11.316 4.118 ( -8.929 0.000 1.313) 9.025 4.848 ( 3.540 0.000 5.871) 6.855 5.108 ( 2.171 0.000 0.265) 2.187 5.521 ( -13.952 0.000 3.474) 14.378 5.877 ( -14.448 0.000 -2.321) 14.634 6.247 ( 6.570 0.000 -2.466) 7.018 6.487 ( 4.109 0.000 -5.415) 6.798 6.897 ( -0.041 0.000 1.990) 1.991 7.025 ( -3.473 0.000 0.632) 3.530 7.119 ( -3.669 0.000 -0.170) 3.673 7.211 ( -5.413 0.000 -3.213) 6.295 7.504 ( 4.373 0.000 -12.367) 13.117 7.637 ( 3.549 0.000 -11.992) 12.506 7.754 ( 6.384 0.000 0.575) 6.410 7.777 ( 1.179 0.000 -3.866) 4.041 8.117 ( 3.414 0.000 4.088) 5.326 8.289 ( -1.898 0.000 7.707) 7.937 8.296 ( -0.107 0.000 3.566) 3.568 8.379 ( -2.079 0.000 -0.970) 2.294 8.641 ( -10.489 0.000 -1.971) 10.672 8.791 ( -13.524 0.000 -1.837) 13.648 9.048 ( 7.208 0.000 4.272) 8.379 9.230 ( 6.836 0.000 3.044) 7.483 9.441 ( -1.203 0.000 1.976) 2.313 9.496 ( -0.929 0.000 -1.064) 1.413 10.281 ( 10.244 0.000 -2.176) 10.472 10.538 ( 4.205 0.000 -21.160) 21.574 10.744 ( 9.501 0.000 0.508) 9.515 10.908 ( 7.788 0.000 -2.649) 8.226 11.511 ( 1.738 0.000 15.451) 15.549 12.071 ( -17.351 0.000 33.718) 37.920 12.627 ( 6.218 0.000 -3.329) 7.053 13.660 ( -21.924 0.000 -8.441) 23.493 16.933 ( 0.164 0.000 -2.417) 2.423 16.947 ( 5.927 0.000 1.332) 6.074 16.981 ( -0.915 0.000 -2.735) 2.884 17.038 ( 0.717 0.000 -1.041) 1.264 17.077 ( 0.151 0.000 0.488) 0.511 17.134 ( 5.549 0.000 -2.933) 6.276 17.451 ( -0.845 0.000 5.991) 6.050 17.731 ( 4.326 0.000 -1.338) 4.528 17.963 ( -1.229 0.000 -0.160) 1.239 18.080 ( 0.699 0.000 -5.330) 5.375 18.447 ( -7.406 0.000 5.330) 9.124 18.783 ( -3.857 0.000 -3.231) 5.031 ======================= Grid point 125 (26/63) ======================= q-point: ( 0.36 0.00 0.20) 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 3.39e-05 3.39e-05 Number of triplets: 168 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.808 ( 19.984 0.000 2.171) 20.102 1.891 ( 13.894 0.000 3.558) 14.342 2.203 ( 3.072 0.000 -1.241) 3.313 2.381 ( 4.100 0.000 -12.937) 13.571 2.601 ( 17.877 0.000 9.135) 20.076 2.852 ( 14.010 0.000 -0.806) 14.033 2.903 ( 3.212 0.000 7.483) 8.143 3.058 ( 5.200 0.000 -4.471) 6.858 3.769 ( -9.970 0.000 3.534) 10.578 3.909 ( -11.399 0.000 0.390) 11.406 4.927 ( 3.675 0.000 2.931) 4.701 5.111 ( -1.630 0.000 -1.547) 2.247 5.309 ( -6.683 0.000 5.587) 8.711 5.603 ( -12.894 0.000 1.137) 12.944 6.434 ( 11.311 0.000 -3.032) 11.711 6.595 ( 6.663 0.000 -4.569) 8.079 6.890 ( -0.644 0.000 -1.160) 1.327 6.947 ( -3.910 0.000 0.010) 3.910 7.026 ( -5.193 0.000 0.879) 5.267 7.077 ( -7.824 0.000 -3.593) 8.609 7.613 ( 6.169 0.000 -12.170) 13.644 7.728 ( 5.135 0.000 -11.517) 12.610 7.786 ( -0.241 0.000 -2.069) 2.083 7.841 ( 1.871 0.000 -0.206) 1.882 8.143 ( -0.630 0.000 1.735) 1.846 8.273 ( 0.597 0.000 6.958) 6.984 8.277 ( -2.872 0.000 2.016) 3.509 8.339 ( -1.632 0.000 1.793) 2.425 8.465 ( -6.213 0.000 3.463) 7.113 8.552 ( -9.665 0.000 2.922) 10.097 9.195 ( 6.898 0.000 2.775) 7.435 9.329 ( 3.045 0.000 1.959) 3.621 9.427 ( -0.130 0.000 0.021) 0.131 9.478 ( -0.956 0.000 -2.148) 2.351 10.455 ( 7.199 0.000 -5.658) 9.157 10.592 ( 1.531 0.000 -16.481) 16.552 10.910 ( 7.394 0.000 0.175) 7.396 11.030 ( 4.469 0.000 -2.104) 4.939 11.542 ( 1.346 0.000 19.720) 19.766 11.789 ( -11.232 0.000 28.938) 31.042 12.741 ( 5.325 0.000 -2.909) 6.068 13.275 ( -16.806 0.000 -7.077) 18.236 16.932 ( -0.013 0.000 -2.237) 2.237 16.964 ( -0.861 0.000 -3.015) 3.135 17.054 ( 0.780 0.000 -0.419) 0.885 17.059 ( 4.722 0.000 0.961) 4.819 17.082 ( 0.934 0.000 1.097) 1.441 17.237 ( 3.788 0.000 -3.568) 5.203 17.448 ( 1.624 0.000 5.067) 5.321 17.790 ( 1.983 0.000 -1.869) 2.725 17.934 ( -1.712 0.000 -0.544) 1.796 17.991 ( -9.214 0.000 -6.221) 11.118 18.414 ( 3.488 0.000 5.306) 6.350 18.704 ( -4.230 0.000 -2.726) 5.033 ======================= Grid point 126 (27/63) ======================= q-point: ( 0.45 0.00 0.20) 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 3.39e-05 3.39e-05 Number of triplets: 168 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.109 ( 8.103 0.000 2.273) 8.416 2.153 ( 12.531 0.000 -0.416) 12.538 2.224 ( 0.680 0.000 0.759) 1.019 2.378 ( -5.262 0.000 -6.019) 7.994 2.867 ( 8.736 0.000 6.640) 10.973 2.944 ( 0.121 0.000 7.078) 7.079 3.048 ( 6.014 0.000 -2.874) 6.666 3.106 ( -0.325 0.000 -4.331) 4.343 3.647 ( -1.538 0.000 2.411) 2.860 3.712 ( -7.578 0.000 0.848) 7.626 4.984 ( 2.768 0.000 -1.270) 3.046 5.053 ( -3.884 0.000 -2.774) 4.773 5.277 ( 2.817 0.000 7.161) 7.695 5.390 ( -8.448 0.000 5.246) 9.944 6.651 ( 9.759 0.000 -3.432) 10.344 6.720 ( 4.342 0.000 -3.202) 5.395 6.874 ( -0.615 0.000 -2.265) 2.347 6.891 ( -1.335 0.000 -1.126) 1.746 6.922 ( -6.794 0.000 -3.134) 7.482 6.929 ( -4.444 0.000 -0.327) 4.456 7.721 ( 4.102 0.000 -10.321) 11.106 7.767 ( -1.213 0.000 -7.715) 7.810 7.817 ( 2.897 0.000 -6.214) 6.856 7.843 ( -0.574 0.000 -3.070) 3.123 8.121 ( -0.417 0.000 1.016) 1.098 8.172 ( -5.669 0.000 0.561) 5.697 8.311 ( 2.580 0.000 4.112) 4.854 8.333 ( 0.281 0.000 4.383) 4.392 8.396 ( -1.256 0.000 8.596) 8.688 8.424 ( -4.003 0.000 7.056) 8.112 9.303 ( 3.974 0.000 1.424) 4.222 9.350 ( -0.786 0.000 1.155) 1.397 9.436 ( 0.926 0.000 -1.035) 1.389 9.458 ( -1.116 0.000 -1.768) 2.091 10.561 ( 3.628 0.000 -8.989) 9.694 10.601 ( -0.667 0.000 -12.334) 12.352 11.029 ( 4.503 0.000 -0.708) 4.558 11.076 ( -0.028 0.000 -1.803) 1.803 11.568 ( 1.608 0.000 22.401) 22.459 11.629 ( -5.256 0.000 25.059) 25.604 12.849 ( 6.241 0.000 -2.795) 6.839 13.008 ( -10.493 0.000 -4.593) 11.454 16.936 ( 0.402 0.000 -2.482) 2.514 16.947 ( -0.753 0.000 -2.821) 2.920 17.067 ( 0.539 0.000 0.192) 0.573 17.074 ( -0.204 0.000 0.587) 0.622 17.168 ( 4.813 0.000 0.953) 4.906 17.245 ( -2.560 0.000 -0.473) 2.603 17.553 ( 8.562 0.000 -0.506) 8.577 17.744 ( -9.443 0.000 -5.142) 10.752 17.864 ( 0.339 0.000 0.352) 0.489 17.897 ( -2.006 0.000 -0.440) 2.053 18.512 ( 5.495 0.000 1.420) 5.676 18.615 ( -4.878 0.000 -1.137) 5.009 ======================= Grid point 133 (28/63) ======================= q-point: ( 0.09 0.09 0.20) 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 3.39e-05 3.39e-05 Number of triplets: 168 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.752 ( 10.452 10.452 15.878) 21.693 0.835 ( 12.949 12.949 13.932) 23.009 1.447 ( 19.537 19.537 24.574) 36.976 1.830 ( 10.023 10.023 7.867) 16.212 1.972 ( 4.823 4.823 -13.745) 15.344 1.976 ( 6.842 6.842 -10.640) 14.382 2.665 ( 4.864 4.864 -7.588) 10.242 2.856 ( -1.667 -1.667 -6.734) 7.135 4.214 ( -1.475 -1.475 5.383) 5.774 4.231 ( 0.137 0.137 5.413) 5.416 4.789 ( -2.560 -2.560 4.141) 5.500 4.981 ( 6.043 6.043 2.520) 8.910 5.985 ( -9.848 -9.848 0.904) 13.956 6.299 ( -6.343 -6.343 -5.034) 10.286 6.311 ( -4.315 -4.315 -3.831) 7.206 6.360 ( -3.939 -3.939 -3.860) 6.777 6.888 ( 0.865 0.865 5.204) 5.346 6.939 ( -1.718 -1.718 -2.946) 3.819 7.202 ( 7.161 7.161 -0.958) 10.172 7.298 ( -0.068 -0.068 -3.135) 3.136 7.514 ( -0.547 -0.547 -0.319) 0.836 7.541 ( 0.835 0.835 -3.986) 4.157 7.630 ( 2.259 2.259 -4.437) 5.468 7.706 ( 2.266 2.266 -15.792) 16.114 7.882 ( 3.921 3.921 -1.147) 5.662 8.251 ( -1.141 -1.141 -3.445) 3.804 8.420 ( 0.861 0.861 4.132) 4.307 8.517 ( -0.638 -0.638 5.106) 5.185 8.629 ( 0.386 0.386 7.388) 7.408 8.923 ( 1.326 1.326 -1.560) 2.439 9.053 ( -4.491 -4.491 0.482) 6.370 9.218 ( 1.661 1.661 -10.187) 10.454 9.525 ( -1.294 -1.294 1.504) 2.369 9.722 ( 2.518 2.518 9.637) 10.274 9.949 ( 4.877 4.877 0.119) 6.898 10.219 ( 9.135 9.135 -23.255) 26.602 10.301 ( 3.755 3.755 -2.070) 5.699 10.641 ( 8.491 8.491 -1.488) 12.100 11.468 ( 0.654 0.654 7.308) 7.366 12.278 ( 4.721 4.721 -10.233) 12.219 12.909 ( -26.212 -26.212 46.896) 59.778 14.398 ( -12.100 -12.100 -8.066) 18.918 16.703 ( 2.032 2.032 1.160) 3.099 16.864 ( 4.143 4.143 -4.516) 7.398 16.977 ( -2.686 -2.686 -1.862) 4.230 17.023 ( -0.296 -0.296 0.095) 0.429 17.050 ( 0.640 0.640 -0.103) 0.910 17.136 ( 1.486 1.486 -1.798) 2.766 17.449 ( 1.216 1.216 3.115) 3.558 17.504 ( 6.040 6.040 -0.208) 8.544 17.945 ( -2.881 -2.881 -0.069) 4.075 18.063 ( 1.801 1.801 0.266) 2.560 18.723 ( -5.567 -5.567 1.650) 8.044 18.927 ( -1.634 -1.634 -1.871) 2.973 ======================= Grid point 134 (29/63) ======================= q-point: ( 0.18 0.09 0.20) 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 3.39e-05 3.39e-05 Number of triplets: 303 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.047 ( 18.829 5.501 8.753) 21.480 1.178 ( 19.550 4.637 10.253) 22.557 1.866 ( 21.947 14.487 16.658) 31.129 2.014 ( 7.640 4.843 -3.310) 9.632 2.102 ( 8.160 2.626 -14.267) 16.644 2.220 ( 17.394 8.983 -0.345) 19.579 2.796 ( 7.489 4.867 -6.062) 10.794 2.829 ( -0.073 -0.874 -1.102) 1.409 4.138 ( -6.248 -1.600 4.040) 7.610 4.216 ( -2.898 -1.643 3.274) 4.671 4.759 ( 0.077 -3.806 6.002) 7.108 5.100 ( 5.199 6.050 2.020) 8.229 5.745 ( -13.871 -7.077 1.697) 15.664 6.090 ( -13.266 -6.525 -3.394) 15.169 6.207 ( -2.993 -0.384 -3.654) 4.739 6.363 ( 1.977 -5.654 -4.945) 7.767 6.898 ( -0.027 0.264 3.715) 3.725 6.933 ( 0.013 -6.548 -0.860) 6.604 7.274 ( -2.613 4.625 -0.808) 5.373 7.290 ( 1.195 2.715 -3.457) 4.555 7.486 ( -1.114 1.427 -4.347) 4.709 7.607 ( 5.153 -1.475 -1.917) 5.692 7.654 ( 0.641 5.345 -8.924) 10.422 7.737 ( 1.632 -0.760 -11.559) 11.698 7.991 ( 6.134 -1.764 1.040) 6.467 8.243 ( -0.002 -0.587 0.711) 0.922 8.413 ( -1.088 2.204 3.387) 4.185 8.474 ( -2.719 5.238 4.545) 7.449 8.674 ( -5.730 -7.495 2.670) 9.805 8.766 ( -0.830 -11.524 3.800) 12.163 9.160 ( 7.945 6.929 2.789) 10.904 9.204 ( -3.830 6.162 -9.733) 12.140 9.496 ( -1.691 2.188 -0.883) 2.903 9.679 ( -4.575 11.952 9.589) 15.991 10.095 ( 9.366 2.541 -0.009) 9.705 10.384 ( 8.259 -2.473 -16.147) 18.305 10.478 ( 10.675 -2.894 -9.964) 14.887 10.806 ( 7.854 5.556 -1.427) 9.726 11.489 ( 1.388 0.833 10.337) 10.463 12.349 ( -6.685 -2.103 13.838) 15.511 12.469 ( -8.362 -11.521 21.146) 25.491 14.056 ( -20.997 -6.410 -8.621) 23.586 16.791 ( 6.064 -1.965 1.166) 6.480 16.909 ( 0.065 -1.050 -3.734) 3.879 16.964 ( 1.373 -0.069 -1.839) 2.296 17.023 ( 0.347 -0.784 0.021) 0.858 17.069 ( 1.406 1.811 -1.331) 2.651 17.149 ( 0.396 4.195 -1.604) 4.509 17.459 ( -0.277 -0.229 5.293) 5.305 17.632 ( 5.954 2.209 -0.169) 6.353 17.899 ( -1.570 -5.542 -0.800) 5.816 18.096 ( 1.645 2.780 -0.218) 3.237 18.577 ( -8.889 -4.959 2.222) 10.419 18.875 ( -3.495 0.807 -3.712) 5.162 ======================= Grid point 135 (30/63) ======================= q-point: ( 0.27 0.09 0.20) 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 3.39e-05 3.39e-05 Number of triplets: 303 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.443 ( 20.651 3.116 4.163) 21.296 1.559 ( 18.676 1.601 6.707) 19.908 2.144 ( 5.720 3.517 -3.919) 7.774 2.254 ( 10.911 2.868 -7.891) 13.767 2.297 ( 17.131 6.894 5.046) 19.144 2.585 ( 18.355 7.149 0.287) 19.701 2.833 ( 1.700 -1.250 4.773) 5.218 2.973 ( 8.807 5.471 -4.699) 11.384 3.970 ( -10.426 -1.593 3.310) 11.054 4.098 ( -8.908 -2.208 1.451) 9.291 4.802 ( 4.036 -3.721 6.154) 8.246 5.157 ( 0.207 3.958 0.343) 3.979 5.474 ( -12.797 -4.743 3.351) 14.053 5.811 ( -14.485 -6.583 -1.588) 15.989 6.238 ( 5.966 -0.672 -3.836) 7.124 6.429 ( 4.789 -4.703 -5.405) 8.618 6.880 ( -1.761 -1.878 0.894) 2.725 6.920 ( -1.527 -7.013 2.192) 7.505 7.174 ( -6.795 2.297 -1.129) 7.261 7.265 ( -3.990 3.949 -2.087) 5.989 7.500 ( 2.666 0.014 -8.805) 9.199 7.664 ( 2.780 2.427 -10.438) 11.071 7.728 ( 4.328 -3.341 -3.701) 6.602 7.782 ( 2.820 1.199 -5.743) 6.510 8.094 ( 4.073 -2.195 1.501) 4.864 8.238 ( -0.636 0.978 4.308) 4.463 8.362 ( -5.971 -3.646 4.784) 8.475 8.425 ( -2.130 4.707 4.722) 6.999 8.481 ( -5.641 -3.545 1.776) 6.895 8.883 ( 4.860 -2.668 0.633) 5.580 9.085 ( -5.810 8.760 -3.145) 10.972 9.289 ( 4.701 4.123 1.749) 6.493 9.466 ( -1.132 2.639 -1.224) 3.122 9.602 ( -2.982 10.018 6.490) 12.303 10.288 ( 9.627 0.718 -1.819) 9.824 10.520 ( 5.213 -1.768 -19.155) 19.930 10.683 ( 10.256 -5.009 -2.301) 11.643 10.940 ( 5.652 2.213 -1.176) 6.183 11.520 ( 1.687 0.806 14.652) 14.770 12.040 ( -15.238 -3.396 34.766) 38.110 12.547 ( 6.240 -6.504 -5.012) 10.314 13.631 ( -21.265 -3.561 -8.647) 23.230 16.905 ( 0.200 -2.029 -3.337) 3.911 16.917 ( 6.287 -2.525 1.059) 6.858 16.985 ( 0.531 0.438 -0.288) 0.746 17.032 ( 0.371 -0.805 0.498) 1.017 17.104 ( 1.336 2.817 -3.841) 4.947 17.171 ( 2.488 2.948 -1.397) 4.103 17.443 ( -1.087 -0.855 5.857) 6.018 17.715 ( 2.595 -1.714 0.277) 3.122 17.880 ( -0.876 -6.089 -2.896) 6.800 18.117 ( -0.701 1.793 -3.463) 3.962 18.409 ( -6.414 -3.630 5.463) 9.174 18.796 ( -4.430 0.673 -4.141) 6.101 ======================= Grid point 136 (31/63) ======================= q-point: ( 0.36 0.09 0.20) 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 3.39e-05 3.39e-05 Number of triplets: 303 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.831 ( 17.997 0.567 2.366) 18.160 1.897 ( 15.799 2.705 3.615) 16.432 2.229 ( 2.572 2.489 -1.472) 3.870 2.389 ( 4.262 1.019 -11.792) 12.580 2.639 ( 15.050 2.961 8.201) 17.393 2.880 ( 3.482 -1.667 7.186) 8.157 2.907 ( 12.920 5.313 -1.293) 14.030 3.121 ( 5.598 6.206 -3.906) 9.226 3.762 ( -9.581 -0.849 3.029) 10.084 3.894 ( -10.980 -1.742 1.001) 11.163 4.892 ( 4.339 -3.159 3.258) 6.279 5.110 ( -4.319 -0.633 -2.217) 4.896 5.284 ( -5.917 -2.422 5.741) 8.593 5.542 ( -12.411 -6.076 1.592) 13.909 6.414 ( 11.072 -1.778 -4.124) 11.948 6.545 ( 6.854 -4.207 -4.825) 9.378 6.838 ( -2.380 -2.701 -0.483) 3.632 6.876 ( -2.588 -7.265 1.764) 7.912 7.027 ( -7.743 -0.378 -0.624) 7.778 7.147 ( -7.781 4.693 -3.684) 9.805 7.574 ( 4.372 -2.685 -8.489) 9.919 7.739 ( 3.533 0.265 -11.166) 11.715 7.771 ( 1.082 -4.434 -1.140) 4.705 7.839 ( 2.584 1.892 -5.874) 6.691 8.136 ( -0.143 -0.716 1.104) 1.324 8.215 ( -1.790 -1.679 4.336) 4.982 8.254 ( -1.830 -2.308 7.585) 8.137 8.383 ( -2.214 1.150 2.178) 3.312 8.454 ( 0.828 7.336 4.498) 8.645 8.797 ( -9.785 14.807 -4.260) 18.252 9.128 ( 6.894 -4.908 4.818) 9.738 9.341 ( 0.827 0.785 0.945) 1.481 9.459 ( 0.329 2.621 -0.695) 2.732 9.553 ( -2.286 7.228 3.012) 8.157 10.454 ( 7.089 -0.100 -5.153) 8.765 10.590 ( 2.089 -0.298 -15.952) 16.091 10.871 ( 8.546 -3.769 -0.799) 9.374 11.027 ( 3.177 -0.400 -0.811) 3.303 11.550 ( 1.266 0.557 18.831) 18.882 11.791 ( -10.108 -0.046 28.844) 30.564 12.666 ( 6.018 -6.573 -3.783) 9.681 13.251 ( -16.949 -2.702 -7.442) 18.707 16.914 ( 0.858 -0.858 -3.246) 3.465 16.986 ( -0.537 1.262 -0.714) 1.546 17.031 ( 3.031 -1.501 0.772) 3.469 17.048 ( 3.481 -1.917 1.510) 4.251 17.107 ( -0.636 2.766 -2.141) 3.555 17.236 ( 2.546 -0.199 -2.950) 3.902 17.436 ( 1.399 -1.242 4.339) 4.725 17.756 ( 2.068 -3.342 0.437) 3.955 17.838 ( -3.939 -6.504 -5.362) 9.304 18.018 ( -7.912 0.187 -2.010) 8.165 18.392 ( 3.687 -2.244 4.699) 6.380 18.704 ( -4.981 -0.509 -3.284) 5.988 ======================= Grid point 137 (32/63) ======================= q-point: ( 0.45 0.09 0.20) 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 3.39e-05 3.39e-05 Number of triplets: 303 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.102 ( 9.455 -0.472 1.948) 9.665 2.180 ( 8.734 2.417 -0.482) 9.075 2.246 ( 2.301 2.277 0.724) 3.318 2.394 ( -4.550 1.725 -5.663) 7.467 2.859 ( 6.961 -1.175 6.555) 9.634 2.918 ( 0.258 -2.611 6.914) 7.395 3.105 ( 6.619 6.026 -3.288) 9.536 3.173 ( -0.442 6.518 -3.932) 7.625 3.645 ( -1.482 -0.383 2.481) 2.915 3.706 ( -7.181 -0.825 1.470) 7.377 4.957 ( 2.782 -2.685 -1.381) 4.106 5.026 ( -4.082 -2.780 -3.291) 5.936 5.244 ( 1.877 -3.329 7.241) 8.187 5.342 ( -7.713 -4.757 5.648) 10.678 6.628 ( 9.168 -2.394 -3.621) 10.144 6.697 ( 8.447 -3.199 -4.589) 10.131 6.772 ( -4.063 -4.683 -2.024) 6.522 6.857 ( 1.420 -4.167 0.937) 4.501 6.883 ( -6.870 -4.184 -1.257) 8.141 6.970 ( -9.351 2.240 -2.827) 10.023 7.658 ( 4.012 -4.001 -7.253) 9.204 7.727 ( -2.803 -4.678 -6.886) 8.784 7.836 ( 3.538 0.868 -3.381) 4.970 7.873 ( 0.238 2.080 -6.005) 6.360 8.131 ( 0.871 -0.546 2.295) 2.514 8.173 ( -2.668 -0.994 3.173) 4.264 8.270 ( 2.573 1.699 3.730) 4.839 8.332 ( -3.135 1.355 0.725) 3.492 8.500 ( 4.038 10.103 5.727) 12.296 8.616 ( -7.804 13.808 1.593) 15.940 9.254 ( 5.369 -4.506 3.034) 7.638 9.329 ( -2.148 -2.115 1.484) 3.359 9.474 ( 1.260 3.386 -0.274) 3.624 9.509 ( -2.172 5.213 0.805) 5.705 10.561 ( 3.788 -0.063 -8.533) 9.336 10.604 ( -0.673 0.123 -11.917) 11.937 11.006 ( 4.918 -2.401 -1.108) 5.584 11.057 ( -0.328 -1.753 -1.051) 2.070 11.576 ( 1.835 0.674 22.049) 22.135 11.641 ( -5.230 1.046 24.787) 25.354 12.794 ( 7.361 -5.118 -3.676) 9.689 12.973 ( -11.361 -3.422 -5.288) 12.990 16.937 ( 1.386 0.475 -2.619) 3.001 16.965 ( -1.391 1.399 -1.757) 2.641 17.058 ( 1.386 -0.460 0.657) 1.601 17.086 ( -1.311 0.998 -0.394) 1.694 17.149 ( 4.894 -2.132 0.943) 5.421 17.229 ( -2.874 -1.734 -0.315) 3.371 17.530 ( 7.677 -2.192 -1.463) 8.117 17.701 ( -8.764 -4.109 -5.918) 11.345 17.813 ( 3.088 -3.875 1.051) 5.065 17.889 ( -4.820 -1.452 1.208) 5.177 18.491 ( 5.643 -2.301 1.056) 6.185 18.601 ( -5.440 -1.713 -1.510) 5.900 ======================= Grid point 145 (33/63) ======================= q-point: ( 0.18 0.18 0.20) 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 3.39e-05 3.39e-05 Number of triplets: 168 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.197 ( 11.445 11.445 9.673) 18.855 1.391 ( 14.710 14.710 7.590) 22.145 2.131 ( 6.318 6.318 -6.132) 10.836 2.163 ( 10.436 10.436 -2.100) 14.907 2.188 ( 10.386 10.386 0.443) 14.694 2.468 ( 15.400 15.400 0.625) 21.788 2.805 ( -0.901 -0.901 2.242) 2.578 2.938 ( 8.820 8.820 -4.881) 13.394 4.067 ( -5.803 -5.803 3.027) 8.747 4.159 ( -4.679 -4.679 2.018) 6.918 4.708 ( -0.693 -0.693 7.048) 7.116 5.210 ( 4.086 4.086 2.202) 6.183 5.561 ( -11.204 -11.204 1.735) 15.939 5.896 ( -12.493 -12.493 -1.905) 17.770 6.199 ( -0.287 -0.287 -6.200) 6.213 6.295 ( -0.016 -0.016 -4.634) 4.634 6.831 ( -4.027 -4.027 1.141) 5.808 6.893 ( -0.864 -0.864 2.463) 2.750 7.268 ( -2.842 -2.842 -3.672) 5.444 7.349 ( 0.313 0.313 -0.331) 0.552 7.517 ( 0.934 0.934 0.907) 1.603 7.580 ( 0.038 0.038 -4.599) 4.600 7.719 ( 0.298 0.298 -14.179) 14.185 7.790 ( 5.813 5.813 -7.713) 11.273 7.966 ( 0.290 0.290 -3.019) 3.047 8.261 ( 0.514 0.514 -1.535) 1.698 8.407 ( -4.695 -4.695 4.712) 8.141 8.491 ( -4.904 -4.904 4.937) 8.513 8.586 ( 2.932 2.932 6.285) 7.530 8.648 ( 0.659 0.659 8.685) 8.735 9.286 ( 5.061 5.061 1.876) 7.399 9.288 ( 1.916 1.916 -11.668) 11.978 9.530 ( 0.788 0.788 -0.792) 1.367 9.869 ( 4.644 4.644 12.355) 13.993 10.179 ( 5.953 5.953 0.369) 8.426 10.356 ( 2.201 2.201 -5.952) 6.717 10.479 ( 2.808 2.808 -19.874) 20.266 10.906 ( 4.370 4.370 -0.879) 6.242 11.510 ( 1.285 1.285 11.297) 11.442 12.158 ( -12.694 -12.694 39.449) 43.342 12.397 ( 1.049 1.049 -7.553) 7.698 13.839 ( -15.086 -15.086 -9.042) 23.172 16.792 ( 2.137 2.137 1.216) 3.257 16.884 ( -0.773 -0.773 -3.770) 3.925 16.983 ( 1.111 1.111 -0.532) 1.658 17.013 ( -0.128 -0.128 0.078) 0.198 17.111 ( 2.376 2.376 -2.136) 3.982 17.214 ( 2.306 2.306 -2.193) 3.930 17.445 ( -1.183 -1.183 5.756) 5.994 17.667 ( 0.480 0.480 1.488) 1.636 17.808 ( -2.930 -2.930 -2.577) 4.879 18.135 ( 1.118 1.118 -0.731) 1.742 18.449 ( -7.619 -7.619 3.286) 11.264 18.860 ( -2.518 -2.518 -5.349) 6.426 ======================= Grid point 146 (34/63) ======================= q-point: ( 0.27 0.18 0.20) 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 3.39e-05 3.39e-05 Number of triplets: 303 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.487 ( 17.026 3.578 6.731) 18.654 1.703 ( 16.396 11.192 5.363) 20.563 2.234 ( 4.161 5.401 -5.455) 8.731 2.300 ( 7.113 2.435 -11.415) 13.668 2.467 ( 13.440 8.927 7.474) 17.782 2.787 ( 15.691 12.424 -0.092) 20.015 2.800 ( 1.047 -1.509 5.095) 5.416 3.126 ( 9.680 9.686 -3.266) 14.078 3.915 ( -9.276 -4.193 2.365) 10.451 4.023 ( -8.954 -5.633 1.507) 10.685 4.739 ( 3.523 -2.078 6.346) 7.550 5.222 ( -4.247 1.678 0.603) 4.606 5.342 ( -9.163 -8.322 3.476) 12.857 5.628 ( -14.032 -11.624 -0.671) 18.234 6.237 ( 4.894 1.065 -6.603) 8.288 6.350 ( 4.875 -2.441 -5.241) 7.562 6.761 ( -3.222 -7.151 2.702) 8.295 6.864 ( -2.176 -1.343 1.181) 2.816 7.155 ( -8.204 -4.249 -2.047) 9.463 7.331 ( -2.392 2.488 -1.202) 3.654 7.508 ( -0.198 0.585 -1.515) 1.636 7.616 ( 1.890 -6.157 -3.584) 7.370 7.734 ( 1.131 3.402 -12.160) 12.677 7.849 ( 0.957 5.407 -8.693) 10.282 8.037 ( 5.895 -3.514 -4.478) 8.194 8.175 ( -6.773 -7.779 3.952) 11.045 8.332 ( -1.192 1.288 3.852) 4.233 8.494 ( 0.324 7.648 6.853) 10.274 8.572 ( 0.329 6.077 3.777) 7.162 8.780 ( 8.691 -5.389 7.430) 12.640 9.268 ( -3.938 7.665 -11.114) 14.064 9.345 ( 1.018 1.049 1.296) 1.954 9.532 ( -0.192 3.673 0.033) 3.678 9.849 ( -4.730 13.597 12.068) 18.785 10.311 ( 7.100 1.753 -0.706) 7.347 10.477 ( 7.328 -2.361 -12.118) 14.357 10.581 ( 7.849 -4.589 -8.794) 12.649 10.975 ( 2.697 1.347 -0.560) 3.066 11.535 ( 1.088 0.418 13.970) 14.018 11.939 ( -9.548 -6.254 32.851) 34.777 12.443 ( 3.600 -3.094 -6.286) 7.877 13.504 ( -17.992 -9.290 -9.004) 22.161 16.861 ( 4.136 -1.805 0.649) 4.560 16.887 ( 1.450 -0.400 -3.058) 3.408 16.997 ( 0.457 0.683 0.618) 1.028 17.019 ( 0.492 -0.449 0.473) 0.817 17.159 ( 2.318 2.408 -3.951) 5.175 17.238 ( 0.207 3.780 -1.798) 4.191 17.414 ( -1.810 -2.181 5.168) 5.895 17.652 ( -0.866 -4.648 2.087) 5.168 17.780 ( -1.082 -3.514 -4.563) 5.861 18.119 ( -3.923 -1.937 -2.448) 5.014 18.320 ( -3.666 -4.844 5.900) 8.469 18.781 ( -5.281 -2.632 -5.379) 7.984 ======================= Grid point 147 (35/63) ======================= q-point: ( 0.36 0.18 0.20) 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 3.39e-05 3.39e-05 Number of triplets: 303 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.823 ( 16.232 -0.027 4.142) 16.752 2.018 ( 15.226 8.414 2.764) 17.615 2.290 ( 1.237 3.493 -2.316) 4.369 2.422 ( 4.560 2.187 -9.338) 10.620 2.693 ( 9.185 2.375 5.240) 10.839 2.821 ( 1.539 -3.713 6.873) 7.962 3.079 ( 12.879 11.269 -1.990) 17.228 3.290 ( 6.312 10.628 -2.396) 12.591 3.731 ( -8.489 -2.485 2.395) 9.164 3.831 ( -9.780 -4.781 1.862) 11.045 4.823 ( 4.332 -3.357 3.408) 6.454 5.064 ( -8.351 -4.400 -1.572) 9.569 5.219 ( -5.483 -4.167 4.657) 8.314 5.376 ( -10.827 -10.363 2.419) 15.181 6.384 ( 9.403 -0.828 -6.470) 11.444 6.466 ( 6.560 -3.262 -5.219) 8.995 6.715 ( -1.132 -7.522 2.457) 7.994 6.810 ( -2.914 -1.011 -0.001) 3.084 6.969 ( -10.206 -5.288 -1.199) 11.557 7.226 ( -8.732 3.303 -2.463) 9.655 7.528 ( 1.992 -2.189 -2.366) 3.789 7.633 ( -0.003 -6.901 -4.081) 8.018 7.759 ( 1.996 -0.299 -5.558) 5.913 7.883 ( 2.248 2.248 -8.698) 9.261 8.088 ( -1.271 -3.569 4.963) 6.244 8.144 ( 3.329 -1.233 -2.999) 4.647 8.325 ( 0.572 1.540 1.037) 1.943 8.457 ( -2.848 8.078 4.971) 9.904 8.624 ( 3.981 9.425 3.306) 10.752 8.940 ( 5.989 -2.242 1.720) 6.622 9.154 ( -5.963 9.043 -4.732) 11.821 9.333 ( -2.003 -1.396 1.053) 2.658 9.536 ( 0.863 5.099 1.211) 5.312 9.742 ( -5.467 11.841 9.924) 16.388 10.446 ( 6.282 -0.949 -3.323) 7.170 10.575 ( 2.799 -1.387 -14.810) 15.135 10.770 ( 9.936 -6.291 -1.283) 11.830 11.013 ( 1.072 -1.006 -0.100) 1.473 11.553 ( 0.954 -0.482 17.889) 17.921 11.777 ( -7.151 -1.604 26.791) 27.775 12.537 ( 6.020 -5.233 -5.498) 9.688 13.164 ( -16.048 -5.973 -8.167) 18.972 16.911 ( 2.209 0.476 -2.899) 3.676 16.970 ( 5.232 -3.745 0.642) 6.466 17.007 ( 0.429 0.725 0.776) 1.145 17.026 ( 0.589 -0.364 1.153) 1.345 17.174 ( -1.423 3.177 -4.055) 5.345 17.228 ( -1.365 -0.181 -0.788) 1.587 17.399 ( 1.333 -2.314 2.149) 3.428 17.659 ( 1.269 -5.950 0.590) 6.112 17.735 ( -3.471 -3.881 -4.910) 7.157 17.985 ( -8.072 -3.376 0.831) 8.789 18.326 ( 3.165 -4.382 3.502) 6.441 18.663 ( -6.479 -3.922 -4.160) 8.641 ======================= Grid point 148 (36/63) ======================= q-point: ( 0.45 0.18 0.20) 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 3.39e-05 3.39e-05 Number of triplets: 303 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.096 ( 11.021 -0.141 2.113) 11.222 2.232 ( -0.451 2.560 -0.569) 2.661 2.316 ( 7.403 4.871 0.722) 8.891 2.446 ( -2.844 3.472 -4.660) 6.470 2.819 ( 3.641 -2.728 4.495) 6.395 2.846 ( 0.454 -4.488 5.665) 7.242 3.275 ( 6.838 10.711 -2.983) 13.053 3.348 ( -0.591 10.765 -2.779) 11.133 3.626 ( -1.468 -1.632 2.854) 3.601 3.671 ( -5.757 -2.835 2.619) 6.931 4.885 ( 2.187 -4.439 -1.707) 5.234 4.946 ( -4.204 -5.157 -3.450) 7.494 5.145 ( -0.103 -6.736 6.859) 9.614 5.214 ( -6.038 -7.828 6.384) 11.768 6.566 ( 7.661 -3.721 -4.667) 9.712 6.602 ( 7.358 -5.810 -4.955) 10.604 6.684 ( -3.475 -4.047 -1.696) 5.597 6.775 ( -9.115 -6.388 -1.589) 11.243 6.816 ( 5.879 0.392 0.959) 5.970 7.010 ( -11.970 2.469 -2.015) 12.387 7.575 ( 2.549 -4.619 -3.014) 6.076 7.618 ( -1.571 -6.040 -3.767) 7.289 7.824 ( 4.119 -2.203 -2.253) 5.186 7.891 ( -1.913 -0.831 -4.255) 4.739 8.106 ( 2.684 0.145 2.408) 3.608 8.158 ( -1.680 0.549 -0.343) 1.801 8.357 ( 2.353 3.413 -0.163) 4.149 8.405 ( -2.452 6.086 0.359) 6.571 8.729 ( 7.069 11.763 0.354) 13.728 8.893 ( -8.579 11.715 -5.469) 15.516 9.168 ( 5.609 -2.440 4.782) 7.764 9.271 ( -4.318 -2.519 2.217) 5.469 9.571 ( 2.769 6.259 3.396) 7.640 9.644 ( -4.471 8.402 6.582) 11.572 10.548 ( 3.913 -1.670 -6.715) 7.949 10.594 ( -0.749 -1.505 -10.694) 10.826 10.934 ( 6.236 -4.878 -1.204) 8.008 11.010 ( -1.699 -3.042 -0.470) 3.516 11.583 ( 2.442 -0.245 21.151) 21.293 11.657 ( -5.017 0.154 23.150) 23.688 12.681 ( 8.725 -5.377 -5.610) 11.684 12.886 ( -12.254 -5.025 -6.745) 14.863 16.957 ( 2.287 1.489 -1.919) 3.337 16.994 ( -1.328 1.340 -0.334) 1.916 17.057 ( 2.776 0.424 0.312) 2.825 17.078 ( 4.937 -4.589 1.020) 6.817 17.121 ( -3.374 2.277 -1.558) 4.358 17.171 ( -4.165 -4.114 0.372) 5.866 17.477 ( 5.946 -2.835 -3.179) 7.314 17.606 ( -6.438 -4.938 -6.604) 10.462 17.739 ( 4.007 -3.438 2.869) 6.008 17.842 ( -6.276 -3.173 2.948) 7.626 18.415 ( 5.515 -5.540 0.455) 7.830 18.534 ( -6.485 -5.273 -2.134) 8.627 ======================= Grid point 157 (37/63) ======================= q-point: ( 0.27 0.27 0.20) 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 3.39e-05 3.39e-05 Number of triplets: 168 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.622 ( 9.950 9.950 6.845) 15.648 1.949 ( 13.212 13.212 4.289) 19.171 2.339 ( 3.023 3.023 -7.987) 9.059 2.356 ( 5.052 5.052 -6.237) 9.483 2.626 ( 6.925 6.925 3.968) 10.567 2.764 ( -1.463 -1.463 6.144) 6.483 3.060 ( 14.231 14.231 -1.452) 20.178 3.333 ( 10.779 10.779 -1.640) 15.332 3.804 ( -7.008 -7.008 2.049) 10.121 3.880 ( -8.562 -8.562 1.656) 12.221 4.732 ( 1.254 1.254 5.313) 5.601 5.134 ( -10.179 -10.179 2.460) 14.604 5.229 ( -3.132 -3.132 2.239) 4.963 5.376 ( -13.361 -13.361 -0.075) 18.896 6.285 ( 3.599 3.599 -8.840) 10.200 6.353 ( 2.707 2.707 -5.052) 6.339 6.644 ( -4.168 -4.168 3.312) 6.761 6.833 ( -1.943 -1.943 0.814) 2.866 7.026 ( -8.557 -8.557 -1.304) 12.172 7.360 ( 0.045 0.045 -0.313) 0.320 7.513 ( -2.381 -2.381 -3.405) 4.789 7.514 ( -1.160 -1.160 1.415) 2.167 7.771 ( -1.451 -1.451 -6.928) 7.226 7.921 ( -0.476 -0.476 -9.429) 9.453 8.018 ( 5.075 5.075 -10.313) 12.565 8.065 ( -2.571 -2.571 4.961) 6.150 8.324 ( -1.035 -1.035 -1.191) 1.887 8.673 ( 2.498 2.498 3.674) 5.097 8.688 ( 1.364 1.364 9.729) 9.919 8.721 ( 9.736 9.736 5.941) 14.996 9.313 ( -3.532 -3.532 2.333) 5.514 9.372 ( 2.242 2.242 -12.814) 13.200 9.596 ( 2.706 2.706 3.328) 5.071 10.052 ( 4.301 4.301 13.473) 14.782 10.360 ( 2.977 2.977 0.864) 4.298 10.456 ( 2.475 2.475 -4.546) 5.737 10.537 ( 0.320 0.320 -14.977) 14.984 10.992 ( 0.384 0.384 -0.674) 0.865 11.532 ( -0.532 -0.532 15.618) 15.637 11.824 ( -5.166 -5.166 25.908) 26.918 12.428 ( 1.297 1.297 -5.531) 5.827 13.282 ( -12.731 -12.731 -9.000) 20.129 16.850 ( 0.702 0.702 1.073) 1.462 16.900 ( 1.758 1.758 -2.933) 3.844 17.010 ( 0.560 0.560 1.064) 1.326 17.017 ( 0.348 0.348 0.406) 0.638 17.188 ( 0.067 0.067 -3.176) 3.177 17.304 ( 2.128 2.128 -2.534) 3.933 17.365 ( -2.133 -2.133 3.161) 4.370 17.567 ( -3.031 -3.031 0.932) 4.387 17.725 ( -2.675 -2.675 -3.414) 5.096 18.034 ( -6.413 -6.413 0.241) 9.073 18.245 ( -2.402 -2.402 4.532) 5.664 18.691 ( -6.275 -6.275 -5.460) 10.420 ======================= Grid point 158 (38/63) ======================= q-point: ( 0.36 0.27 0.20) 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 3.39e-05 3.39e-05 Number of triplets: 303 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.854 ( 12.892 3.385 5.411) 14.385 2.203 ( 12.031 9.969 2.636) 15.845 2.356 ( -0.775 2.808 -2.759) 4.012 2.469 ( 5.203 2.563 -6.767) 8.912 2.721 ( 1.996 -0.920 1.823) 2.856 2.757 ( 1.295 -1.132 5.823) 6.072 3.320 ( 11.542 12.479 -2.488) 17.179 3.517 ( 6.813 11.656 -0.973) 13.536 3.659 ( -6.774 -4.840 2.438) 8.675 3.711 ( -7.728 -6.863 2.489) 10.631 4.773 ( 2.237 -1.681 2.552) 3.787 4.943 ( -8.135 -7.376 1.463) 11.078 5.106 ( -10.002 -8.416 1.657) 13.176 5.166 ( -6.272 -9.306 3.263) 11.686 6.361 ( 3.533 -3.028 -7.913) 9.180 6.433 ( 4.757 0.214 -5.374) 7.181 6.629 ( 2.984 0.390 1.270) 3.266 6.790 ( -2.082 -1.448 0.366) 2.562 6.835 ( -10.019 -7.746 0.054) 12.665 7.292 ( -7.659 3.629 -1.092) 8.546 7.483 ( -0.691 -2.331 1.177) 2.701 7.510 ( -0.055 -5.366 -1.004) 5.459 7.712 ( -1.071 -4.660 -2.296) 5.304 7.906 ( -1.889 -0.556 -7.320) 7.580 8.079 ( 3.486 2.955 0.606) 4.610 8.138 ( 5.272 0.491 -9.368) 10.761 8.323 ( 1.502 -0.326 -2.057) 2.568 8.612 ( -4.265 6.114 6.021) 9.583 8.757 ( 3.827 0.895 5.327) 6.620 8.953 ( 9.996 7.086 -0.098) 12.253 9.211 ( -5.632 -3.197 3.397) 7.313 9.379 ( -1.273 5.370 -11.106) 12.402 9.643 ( 2.505 5.559 6.124) 8.642 10.001 ( -7.134 13.391 11.966) 19.323 10.418 ( 3.394 -1.341 -0.818) 3.740 10.537 ( 1.480 -2.355 -12.711) 13.011 10.632 ( 10.054 -7.535 -0.791) 12.590 10.987 ( -1.091 -1.684 -0.641) 2.107 11.528 ( 0.490 -1.817 17.803) 17.902 11.731 ( -4.582 -2.859 20.561) 21.258 12.487 ( 4.698 0.102 -5.615) 7.322 13.027 ( -12.750 -7.676 -8.381) 17.080 16.886 ( 2.885 -2.884 0.735) 4.145 16.953 ( 3.274 2.308 -1.835) 4.406 17.023 ( 0.414 0.833 0.674) 1.149 17.028 ( 1.173 0.598 0.878) 1.583 17.147 ( -3.886 -4.659 -1.122) 6.170 17.291 ( -3.332 5.058 -1.996) 6.377 17.364 ( 2.035 -0.792 -0.941) 2.377 17.551 ( 0.730 -4.962 -1.881) 5.356 17.669 ( -2.607 -3.031 -1.466) 4.258 17.895 ( -7.091 -5.492 3.025) 9.465 18.229 ( 0.786 -5.199 2.375) 5.770 18.548 ( -7.898 -7.557 -4.340) 11.761 ======================= Grid point 159 (39/63) ======================= q-point: ( 0.45 0.27 0.20) 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 3.39e-05 3.39e-05 Number of triplets: 303 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.096 ( 11.127 0.171 3.286) 11.603 2.269 ( -5.957 0.905 0.440) 6.041 2.430 ( 8.221 6.504 0.898) 10.522 2.524 ( -0.637 4.262 -3.805) 5.749 2.745 ( 1.521 -4.441 2.496) 5.316 2.773 ( -0.590 -2.482 2.337) 3.460 3.475 ( 3.232 5.397 -2.540) 6.784 3.520 ( -3.374 0.394 0.278) 3.408 3.616 ( 0.428 2.512 2.894) 3.856 3.633 ( 0.192 6.452 1.707) 6.677 4.788 ( 0.051 -5.547 -1.607) 5.775 4.832 ( -4.183 -6.182 -2.095) 7.753 4.990 ( 0.179 -8.208 6.247) 10.317 5.057 ( -5.070 -7.602 5.368) 10.597 6.433 ( 4.527 -9.040 -4.928) 11.247 6.504 ( 0.389 -5.303 -6.064) 8.065 6.659 ( -3.220 -1.385 0.141) 3.508 6.673 ( -2.970 -0.267 -0.371) 3.005 6.849 ( 9.402 3.023 -0.812) 9.910 7.081 ( -12.540 4.843 -2.024) 13.594 7.482 ( 0.599 -4.600 0.579) 4.675 7.500 ( -0.979 -5.695 -0.433) 5.794 7.757 ( 4.384 -4.498 -1.018) 6.363 7.845 ( -4.055 -3.384 -2.742) 5.951 8.154 ( 3.335 3.907 -2.374) 5.659 8.191 ( 0.011 2.313 -5.556) 6.018 8.397 ( 5.602 1.009 -1.720) 5.946 8.513 ( -5.748 4.053 1.761) 7.251 8.850 ( 5.990 -0.555 3.025) 6.733 8.984 ( -6.397 -1.580 -0.894) 6.649 9.219 ( 6.244 7.554 -1.043) 9.856 9.327 ( -4.082 7.416 -7.782) 11.499 9.713 ( 4.987 8.269 9.144) 13.299 9.843 ( -7.940 11.941 11.229) 18.214 10.488 ( 3.344 -4.246 -3.889) 6.659 10.536 ( -1.362 -4.343 -8.305) 9.471 10.821 ( 8.146 -6.508 -0.332) 10.432 10.940 ( -4.029 -4.084 -0.576) 5.766 11.561 ( 3.002 -1.848 18.620) 18.951 11.639 ( -4.609 -1.900 18.760) 19.411 12.611 ( 7.874 -1.475 -6.352) 10.223 12.795 ( -10.720 -3.933 -7.366) 13.588 16.956 ( 3.941 -4.227 -0.046) 5.779 17.007 ( 1.765 0.563 0.450) 1.906 17.016 ( -1.003 0.377 0.291) 1.110 17.061 ( -3.816 -5.420 0.472) 6.646 17.087 ( 4.485 2.622 -0.486) 5.218 17.195 ( -5.763 4.616 -1.302) 7.497 17.430 ( 4.363 -1.820 -3.988) 6.185 17.521 ( -4.191 -3.724 -6.112) 8.294 17.676 ( 3.507 -3.142 3.369) 5.790 17.769 ( -5.643 -4.079 3.812) 7.938 18.280 ( 4.441 -7.831 0.091) 9.003 18.397 ( -7.175 -8.450 -2.351) 11.332 ======================= Grid point 169 (40/63) ======================= q-point: ( 0.36 0.36 0.20) 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 3.39e-05 3.39e-05 Number of triplets: 168 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.954 ( 6.608 6.608 5.632) 10.912 2.354 ( -1.117 -1.117 -0.035) 1.580 2.408 ( 7.839 7.839 2.359) 11.334 2.531 ( 3.975 3.975 -6.253) 8.409 2.685 ( -0.987 -0.987 1.895) 2.354 2.763 ( 0.076 0.076 1.521) 1.524 3.481 ( -0.907 -0.907 -2.141) 2.496 3.543 ( -6.208 -6.208 2.787) 9.212 3.642 ( 5.281 5.281 2.458) 7.863 3.730 ( 8.327 8.327 -0.216) 11.779 4.736 ( -3.407 -3.407 0.369) 4.832 4.811 ( -5.004 -5.004 1.794) 7.300 4.914 ( -8.115 -8.115 3.483) 11.993 5.030 ( -5.680 -5.680 2.423) 8.390 6.280 ( -3.514 -3.514 -5.177) 7.176 6.444 ( -0.778 -0.778 -6.824) 6.912 6.682 ( -5.806 -5.806 2.599) 8.613 6.733 ( 8.640 8.640 -2.076) 12.393 6.760 ( -1.702 -1.702 0.255) 2.421 7.339 ( -1.092 -1.092 0.170) 1.554 7.431 ( -2.081 -2.081 1.350) 3.238 7.442 ( -2.185 -2.185 1.920) 3.638 7.610 ( -3.421 -3.421 -1.985) 5.229 7.859 ( -3.962 -3.962 -5.240) 7.672 8.166 ( 2.463 2.463 -11.701) 12.209 8.166 ( 4.720 4.720 -2.936) 7.293 8.342 ( 2.512 2.512 -1.867) 4.014 8.664 ( -2.449 -2.449 2.737) 4.414 8.742 ( 1.175 1.175 10.073) 10.209 9.022 ( -3.961 -3.961 0.832) 5.664 9.240 ( 8.063 8.063 -2.289) 11.630 9.447 ( 1.419 1.419 -11.660) 11.831 9.755 ( 6.137 6.137 10.741) 13.810 10.177 ( 1.643 1.643 7.336) 7.695 10.439 ( 1.793 1.793 5.035) 5.638 10.488 ( -2.427 -2.427 -9.206) 9.825 10.512 ( -0.133 -0.133 -1.942) 1.951 10.940 ( -3.338 -3.338 -0.675) 4.769 11.503 ( -0.270 -0.270 15.908) 15.913 11.667 ( -3.701 -3.701 15.443) 16.305 12.527 ( 3.549 3.549 -5.091) 7.149 12.875 ( -7.578 -7.578 -7.674) 13.182 16.850 ( -0.513 -0.513 1.112) 1.328 17.005 ( 2.136 2.136 -0.158) 3.024 17.036 ( 0.542 0.542 0.706) 1.042 17.037 ( -5.214 -5.214 -0.071) 7.374 17.066 ( 3.178 3.178 -0.379) 4.511 17.368 ( 1.057 1.057 -2.721) 3.105 17.373 ( 1.380 1.380 -2.708) 3.338 17.468 ( -2.362 -2.362 -2.596) 4.231 17.614 ( -2.406 -2.406 0.165) 3.406 17.783 ( -5.578 -5.578 4.158) 8.917 18.143 ( -2.987 -2.987 1.404) 4.451 18.382 ( -8.865 -8.865 -3.527) 13.023 ======================= Grid point 170 (41/63) ======================= q-point: ( 0.45 0.36 0.20) 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 3.39e-05 3.39e-05 Number of triplets: 303 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.101 ( 8.040 0.427 4.541) 9.243 2.255 ( -7.131 -2.558 2.587) 8.005 2.560 ( 5.858 6.353 0.957) 8.695 2.604 ( 1.922 3.558 -4.629) 6.147 2.686 ( 1.399 -1.094 0.538) 1.856 2.740 ( -2.601 -0.912 0.192) 2.763 3.416 ( -2.074 -5.973 1.320) 6.459 3.436 ( -3.887 -5.773 2.709) 7.468 3.785 ( 5.869 10.081 0.183) 11.667 3.831 ( 1.500 9.277 -0.149) 9.399 4.668 ( -1.487 -5.925 -0.039) 6.109 4.704 ( -4.887 -6.656 -0.798) 8.296 4.870 ( 1.876 -3.435 4.672) 6.095 4.933 ( -4.203 -4.853 3.215) 7.180 6.264 ( 2.252 -7.433 -3.646) 8.580 6.359 ( -6.439 -8.452 -4.523) 11.548 6.654 ( 1.981 1.435 1.064) 2.667 6.708 ( -2.890 1.360 -0.095) 3.196 6.954 ( 12.563 7.987 -2.760) 15.140 7.200 ( -11.494 6.943 -1.509) 13.513 7.405 ( -0.805 -3.192 1.927) 3.815 7.407 ( -0.927 -3.381 1.638) 3.870 7.647 ( 5.453 -6.709 -1.584) 8.789 7.762 ( -5.677 -5.224 -2.786) 8.203 8.217 ( 2.352 0.939 -9.951) 10.268 8.233 ( 1.287 2.324 -7.198) 7.673 8.424 ( 5.820 2.655 0.280) 6.403 8.556 ( -7.009 0.769 1.790) 7.274 8.803 ( 4.432 -2.738 8.241) 9.750 8.910 ( -6.149 -4.421 6.009) 9.668 9.383 ( 5.167 6.825 -9.337) 12.668 9.445 ( -1.507 3.769 -10.628) 11.377 9.902 ( 8.996 10.879 11.268) 18.062 10.086 ( -8.650 11.107 7.774) 16.082 10.414 ( 0.010 -1.492 -0.597) 1.607 10.441 ( -2.167 -4.546 -4.967) 7.073 10.678 ( 10.188 -8.103 1.862) 13.150 10.845 ( -6.600 -5.793 0.408) 8.791 11.524 ( 2.405 -1.541 13.865) 14.156 11.589 ( -3.932 -2.907 13.550) 14.405 12.616 ( 5.373 1.554 -5.429) 7.795 12.735 ( -6.643 -2.290 -6.471) 9.552 16.868 ( 2.278 -3.622 0.972) 4.387 16.936 ( -4.473 -5.384 0.497) 7.017 17.032 ( 0.856 1.181 0.768) 1.648 17.042 ( -0.092 0.848 0.821) 1.184 17.169 ( 6.438 5.449 -0.975) 8.491 17.300 ( -6.335 5.677 -1.418) 8.624 17.405 ( 2.517 -0.729 -4.121) 4.884 17.456 ( -1.828 -2.940 -5.091) 6.157 17.609 ( 2.646 -3.846 2.754) 5.421 17.685 ( -4.446 -4.441 3.721) 7.303 18.130 ( 2.046 -6.666 0.082) 6.973 18.222 ( -6.914 -8.740 -1.854) 11.297 ======================= Grid point 181 (42/63) ======================= q-point: ( 0.45 0.45 0.20) 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 3.39e-05 3.39e-05 Number of triplets: 168 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.123 ( 2.027 2.027 4.744) 5.543 2.184 ( -3.933 -3.933 4.093) 6.906 2.656 ( 1.910 1.910 -6.802) 7.319 2.660 ( 2.507 2.507 -2.317) 4.235 2.693 ( 1.594 1.594 1.486) 2.699 2.727 ( -0.875 -0.875 1.937) 2.298 3.324 ( -2.462 -2.462 2.402) 4.230 3.336 ( -3.536 -3.536 3.004) 5.834 3.933 ( 4.373 4.373 0.043) 6.184 3.951 ( 2.596 2.596 -0.059) 3.672 4.588 ( -1.705 -1.705 0.144) 2.415 4.603 ( -3.082 -3.082 -0.163) 4.362 4.841 ( 0.059 0.059 3.149) 3.150 4.864 ( -2.265 -2.265 2.671) 4.171 6.170 ( -1.505 -1.505 -2.385) 3.196 6.213 ( -5.517 -5.517 -2.547) 8.207 6.689 ( 1.721 1.721 0.254) 2.447 6.714 ( -0.630 -0.630 0.053) 0.892 7.147 ( 10.600 10.600 -2.104) 15.137 7.291 ( -0.988 -0.988 0.173) 1.407 7.362 ( -0.894 -0.894 2.197) 2.535 7.371 ( -1.087 -1.087 2.419) 2.866 7.538 ( -0.678 -0.678 -4.465) 4.567 7.637 ( -7.170 -7.170 -3.094) 10.602 8.223 ( 0.610 0.610 -12.048) 12.079 8.245 ( -1.066 -1.066 -10.931) 11.035 8.501 ( 4.481 4.481 2.353) 6.760 8.561 ( -0.867 -0.867 2.478) 2.765 8.770 ( 0.285 0.285 9.767) 9.776 8.824 ( -4.250 -4.250 8.629) 10.516 9.467 ( 2.132 2.132 -9.685) 10.144 9.482 ( 0.421 0.421 -9.577) 9.596 10.107 ( 8.425 8.425 4.893) 12.881 10.190 ( -0.303 -0.303 -0.532) 0.683 10.395 ( 1.220 1.220 -0.084) 1.728 10.503 ( -0.229 -0.229 -1.006) 1.057 10.512 ( 1.355 1.355 9.954) 10.137 10.702 ( -8.874 -8.874 3.002) 12.904 11.511 ( 0.323 0.323 10.293) 10.303 11.537 ( -2.181 -2.181 10.255) 10.709 12.656 ( 2.181 2.181 -4.768) 5.679 12.696 ( -1.886 -1.886 -5.215) 5.858 16.827 ( -0.437 -0.437 1.245) 1.389 16.852 ( -2.910 -2.910 1.046) 4.246 17.050 ( 0.612 0.612 0.870) 1.227 17.054 ( 0.274 0.274 0.869) 0.952 17.289 ( 6.237 6.237 -1.228) 8.905 17.376 ( -0.749 -0.749 -3.147) 3.321 17.409 ( -0.141 -0.141 -4.253) 4.258 17.410 ( 0.473 0.473 -2.764) 2.844 17.542 ( -1.095 -1.095 2.532) 2.968 17.596 ( -4.527 -4.527 2.816) 6.994 18.046 ( -1.464 -1.464 0.096) 2.073 18.081 ( -4.934 -4.934 -0.720) 7.014 ======================= Grid point 242 (43/63) ======================= q-point: ( 0.00 0.00 0.40) 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 3.39e-05 3.39e-05 Number of triplets: 63 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.000 ( -0.000 -0.000 22.359) 22.359 1.000 ( 0.000 0.000 22.359) 22.359 1.477 ( -0.000 -0.000 -20.115) 20.115 1.477 ( 0.000 0.000 -20.115) 20.115 1.815 ( 0.000 0.000 35.889) 35.889 1.934 ( -0.000 -0.000 17.643) 17.643 2.303 ( 0.000 0.000 -15.187) 15.187 2.490 ( 0.000 0.000 -25.221) 25.221 4.351 ( 0.000 0.000 3.623) 3.623 4.351 ( 0.000 0.000 3.623) 3.623 4.912 ( 0.000 0.000 2.623) 2.623 4.912 ( 0.000 0.000 2.623) 2.623 6.246 ( 0.000 0.000 -4.852) 4.852 6.246 ( 0.000 0.000 -4.852) 4.852 6.277 ( 0.000 0.000 3.205) 3.205 6.367 ( -0.000 -0.000 -5.036) 5.036 6.961 ( 0.000 0.000 -0.330) 0.330 6.961 ( 0.000 0.000 -0.330) 0.330 7.065 ( 0.000 0.000 7.599) 7.599 7.211 ( 0.000 0.000 -5.609) 5.609 7.512 ( 0.000 0.000 -0.120) 0.120 7.512 ( 0.000 0.000 -0.120) 0.120 7.530 ( 0.000 0.000 -1.569) 1.569 7.530 ( -0.000 0.000 -1.569) 1.569 7.770 ( -0.000 -0.000 6.959) 6.959 7.989 ( -0.000 -0.000 -12.280) 12.280 8.596 ( 0.000 0.000 6.668) 6.668 8.687 ( 0.000 0.000 -1.500) 1.500 8.785 ( 0.000 -0.000 7.949) 7.949 8.785 ( -0.000 -0.000 7.949) 7.949 8.978 ( 0.000 0.000 -8.584) 8.584 8.978 ( 0.000 -0.000 -8.584) 8.584 9.811 ( 0.000 0.000 3.398) 3.398 9.811 ( 0.000 0.000 3.398) 3.398 9.848 ( 0.000 0.000 0.077) 0.077 9.848 ( 0.000 0.000 0.077) 0.077 10.250 ( -0.000 -0.000 4.360) 4.360 10.348 ( 0.000 0.000 -4.334) 4.334 11.616 ( -0.000 -0.000 9.580) 9.580 11.865 ( 0.000 0.000 -12.741) 12.741 14.158 ( 0.000 0.000 15.377) 15.377 14.467 ( -0.000 -0.000 -12.210) 12.210 16.683 ( 0.000 0.000 0.785) 0.785 16.683 ( 0.000 0.000 0.785) 0.785 17.036 ( 0.000 0.000 0.456) 0.456 17.036 ( 0.000 0.000 0.456) 0.456 17.068 ( 0.000 0.000 -1.464) 1.464 17.068 ( 0.000 -0.000 -1.464) 1.464 17.347 ( 0.000 0.000 0.193) 0.193 17.356 ( -0.000 -0.000 -0.637) 0.637 17.999 ( 0.000 0.000 0.656) 0.656 18.016 ( -0.000 -0.000 -0.847) 0.847 18.899 ( -0.000 -0.000 3.041) 3.041 18.962 ( 0.000 0.000 -2.638) 2.638 ======================= Grid point 243 (44/63) ======================= q-point: ( 0.09 0.00 0.40) 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 3.39e-05 3.39e-05 Number of triplets: 168 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.060 ( 6.501 0.000 21.285) 22.255 1.130 ( 12.080 0.000 18.793) 22.341 1.531 ( 5.429 0.000 -20.065) 20.787 1.553 ( 7.327 0.000 -17.789) 19.239 1.944 ( 12.085 0.000 31.185) 33.445 2.033 ( 9.629 0.000 15.838) 18.535 2.368 ( 6.467 0.000 -14.069) 15.484 2.537 ( 4.756 0.000 -21.831) 22.343 4.331 ( -2.239 0.000 3.737) 4.357 4.347 ( -0.964 0.000 2.457) 2.639 4.927 ( 1.358 0.000 4.258) 4.469 4.959 ( 4.260 0.000 1.556) 4.536 6.130 ( -9.947 0.000 1.575) 10.071 6.181 ( -6.165 0.000 -4.228) 7.475 6.300 ( 0.508 0.000 -4.008) 4.040 6.306 ( -5.855 0.000 -3.538) 6.841 6.963 ( 1.558 0.000 0.913) 1.806 6.978 ( 2.142 0.000 -1.311) 2.511 7.083 ( 0.057 0.000 4.687) 4.687 7.203 ( -1.054 0.000 -5.301) 5.405 7.436 ( -5.170 0.000 -1.028) 5.271 7.467 ( -4.308 0.000 -4.151) 5.983 7.530 ( 2.516 0.000 0.324) 2.537 7.549 ( 3.812 0.000 -1.457) 4.081 7.919 ( 10.088 0.000 5.379) 11.432 8.080 ( 6.362 0.000 -8.882) 10.925 8.560 ( -2.920 0.000 5.608) 6.323 8.597 ( -5.015 0.000 2.061) 5.421 8.801 ( 0.872 0.000 6.203) 6.264 8.881 ( 3.941 0.000 0.033) 3.941 8.993 ( 1.069 0.000 -4.609) 4.731 9.005 ( 3.187 0.000 -6.429) 7.175 9.714 ( -7.919 0.000 4.017) 8.880 9.730 ( -8.067 0.000 2.771) 8.530 9.902 ( 6.213 0.000 -0.386) 6.225 9.914 ( 8.132 0.000 -2.559) 8.525 10.376 ( 10.140 0.000 3.793) 10.826 10.461 ( 9.424 0.000 -3.692) 10.122 11.659 ( 4.303 0.000 11.430) 12.213 11.942 ( 7.384 0.000 -13.849) 15.695 13.886 ( -24.283 0.000 21.591) 32.493 14.271 ( -18.241 0.000 -14.107) 23.059 16.742 ( 5.255 0.000 0.963) 5.342 16.750 ( 5.689 0.000 -0.155) 5.691 17.012 ( -2.533 0.000 -0.251) 2.545 17.024 ( -3.047 0.000 -1.354) 3.335 17.039 ( 0.318 0.000 0.475) 0.572 17.057 ( -0.044 0.000 -1.153) 1.154 17.434 ( 7.303 0.000 -0.022) 7.303 17.437 ( 6.052 0.000 -0.147) 6.054 18.001 ( 0.022 0.000 0.623) 0.623 18.016 ( 0.017 0.000 -0.775) 0.775 18.840 ( -5.657 0.000 3.025) 6.415 18.904 ( -5.280 0.000 -2.609) 5.889 ======================= Grid point 244 (45/63) ======================= q-point: ( 0.18 0.00 0.40) 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 3.39e-05 3.39e-05 Number of triplets: 168 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.259 ( 13.491 0.000 16.750) 21.507 1.416 ( 15.770 0.000 12.293) 19.995 1.683 ( 9.820 0.000 -18.253) 20.727 1.739 ( 10.895 0.000 -13.368) 17.246 2.233 ( 15.962 0.000 22.184) 27.329 2.289 ( 15.822 0.000 12.600) 20.226 2.540 ( 10.438 0.000 -11.395) 15.453 2.667 ( 8.061 0.000 -14.209) 16.337 4.249 ( -6.440 0.000 3.753) 7.454 4.288 ( -5.523 0.000 0.481) 5.544 4.960 ( 1.901 0.000 6.765) 7.027 5.048 ( 3.914 0.000 -0.785) 3.992 5.891 ( -13.485 0.000 4.534) 14.227 6.013 ( -10.857 0.000 -6.305) 12.555 6.201 ( -2.608 0.000 1.461) 2.989 6.298 ( 0.291 0.000 -6.692) 6.698 7.022 ( 0.027 0.000 6.591) 6.591 7.044 ( 2.756 0.000 -1.225) 3.016 7.058 ( 1.745 0.000 -2.937) 3.416 7.169 ( -1.442 0.000 -6.292) 6.455 7.348 ( -4.196 0.000 -2.131) 4.706 7.380 ( -4.218 0.000 -5.943) 7.287 7.630 ( 7.078 0.000 1.025) 7.152 7.659 ( 6.384 0.000 -1.635) 6.590 8.085 ( 6.364 0.000 3.534) 7.279 8.181 ( 3.834 0.000 -5.209) 6.468 8.508 ( -2.052 0.000 5.346) 5.726 8.518 ( -3.074 0.000 3.182) 4.424 8.756 ( -6.445 0.000 0.509) 6.465 8.849 ( -6.307 0.000 -7.180) 9.557 9.042 ( 4.752 0.000 3.821) 6.098 9.119 ( 7.269 0.000 -2.024) 7.546 9.573 ( -5.847 0.000 2.756) 6.464 9.582 ( -6.252 0.000 1.894) 6.532 10.064 ( 9.341 0.000 -0.347) 9.348 10.100 ( 9.544 0.000 -5.369) 10.950 10.584 ( 10.420 0.000 3.076) 10.865 10.660 ( 10.118 0.000 -3.504) 10.708 11.774 ( 6.975 0.000 15.660) 17.144 12.121 ( 9.755 0.000 -15.131) 18.003 13.355 ( -26.971 0.000 27.538) 38.546 13.834 ( -24.275 0.000 -16.936) 29.599 16.858 ( 5.946 0.000 0.822) 6.002 16.859 ( 4.304 0.000 -0.221) 4.310 16.965 ( -1.811 0.000 -0.711) 1.946 16.986 ( -0.166 0.000 -2.062) 2.068 17.050 ( 0.878 0.000 0.371) 0.954 17.064 ( 0.562 0.000 -0.745) 0.933 17.537 ( 3.574 0.000 2.483) 4.351 17.579 ( 6.583 0.000 -1.578) 6.770 17.993 ( -0.924 0.000 0.734) 1.180 18.015 ( -0.312 0.000 -1.242) 1.280 18.700 ( -7.823 0.000 3.857) 8.722 18.788 ( -5.905 0.000 -3.916) 7.086 ======================= Grid point 245 (46/63) ======================= q-point: ( 0.27 0.00 0.40) 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 3.39e-05 3.39e-05 Number of triplets: 168 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.568 ( 17.203 0.000 11.272) 20.567 1.722 ( 15.057 0.000 6.854) 16.544 1.900 ( 11.672 0.000 -13.865) 18.123 1.955 ( 10.486 0.000 -9.001) 13.819 2.542 ( 15.083 0.000 13.580) 20.296 2.614 ( 16.114 0.000 9.184) 18.547 2.753 ( 10.607 0.000 -8.273) 13.451 2.836 ( 8.713 0.000 -6.750) 11.021 4.076 ( -10.885 0.000 3.722) 11.503 4.128 ( -10.467 0.000 -0.851) 10.501 4.994 ( 1.299 0.000 6.328) 6.460 5.091 ( 0.342 0.000 -2.337) 2.362 5.635 ( -11.715 0.000 6.682) 13.487 5.785 ( -11.422 0.000 -6.118) 12.958 6.236 ( 5.859 0.000 2.416) 6.338 6.346 ( 4.842 0.000 -6.699) 8.266 6.952 ( -4.177 0.000 2.753) 5.003 7.013 ( -4.503 0.000 -2.289) 5.052 7.119 ( -0.951 0.000 0.507) 1.078 7.143 ( -4.181 0.000 -1.952) 4.615 7.311 ( 2.856 0.000 -3.853) 4.796 7.367 ( 4.353 0.000 -8.791) 9.809 7.763 ( 3.707 0.000 0.246) 3.715 7.765 ( 5.695 0.000 0.218) 5.699 8.167 ( 2.018 0.000 2.173) 2.965 8.233 ( 1.505 0.000 -3.948) 4.225 8.471 ( -1.826 0.000 4.553) 4.906 8.481 ( -1.014 0.000 7.119) 7.191 8.590 ( -8.552 0.000 -1.517) 8.686 8.686 ( -8.939 0.000 -6.679) 11.158 9.160 ( 6.473 0.000 5.503) 8.496 9.256 ( 6.205 0.000 -2.146) 6.566 9.483 ( -3.573 0.000 1.332) 3.813 9.488 ( -3.568 0.000 0.467) 3.598 10.239 ( 8.007 0.000 -1.262) 8.106 10.264 ( 7.107 0.000 -5.124) 8.762 10.774 ( 8.755 0.000 2.424) 9.085 10.842 ( 8.120 0.000 -3.398) 8.803 11.909 ( 6.073 0.000 19.093) 20.036 12.272 ( 3.878 0.000 -12.067) 12.675 12.904 ( -17.087 0.000 25.072) 30.341 13.379 ( -20.992 0.000 -17.414) 27.274 16.893 ( -0.041 0.000 -0.427) 0.429 16.918 ( -0.600 0.000 -2.345) 2.420 16.991 ( 5.055 0.000 2.104) 5.475 17.024 ( 2.584 0.000 -0.687) 2.674 17.076 ( 0.763 0.000 -0.305) 0.822 17.085 ( 3.245 0.000 -1.492) 3.572 17.574 ( 0.389 0.000 5.205) 5.220 17.675 ( 3.066 0.000 -3.809) 4.890 17.962 ( -2.120 0.000 0.272) 2.137 17.989 ( -2.779 0.000 -2.564) 3.781 18.568 ( -4.700 0.000 5.628) 7.333 18.688 ( -4.076 0.000 -5.164) 6.579 ======================= Grid point 246 (47/63) ======================= q-point: ( 0.36 0.00 0.40) 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 3.39e-05 3.39e-05 Number of triplets: 168 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.907 ( 16.528 0.000 6.860) 17.896 1.994 ( 12.075 0.000 5.062) 13.093 2.117 ( 9.790 0.000 -10.283) 14.198 2.130 ( 6.969 0.000 -5.013) 8.585 2.805 ( 11.231 0.000 6.930) 13.197 2.890 ( 11.467 0.000 5.445) 12.694 2.930 ( 6.800 0.000 -5.470) 8.727 2.990 ( 6.453 0.000 -1.299) 6.582 3.851 ( -10.926 0.000 3.376) 11.436 3.903 ( -11.506 0.000 -1.248) 11.574 4.998 ( -1.030 0.000 3.282) 3.440 5.064 ( -2.867 0.000 -2.683) 3.927 5.465 ( -5.061 0.000 7.641) 9.165 5.592 ( -7.838 0.000 -3.105) 8.430 6.400 ( 9.956 0.000 1.068) 10.013 6.480 ( 8.254 0.000 -5.322) 9.821 6.878 ( -3.145 0.000 0.335) 3.163 6.916 ( -4.788 0.000 -2.755) 5.524 7.020 ( -7.071 0.000 -0.544) 7.091 7.029 ( -6.189 0.000 -0.576) 6.216 7.430 ( 6.928 0.000 -3.174) 7.621 7.485 ( 5.892 0.000 -7.676) 9.677 7.798 ( 0.163 0.000 1.154) 1.166 7.826 ( 0.390 0.000 -1.197) 1.259 8.177 ( -0.468 0.000 2.399) 2.444 8.236 ( -1.320 0.000 -2.669) 2.978 8.418 ( -4.331 0.000 4.546) 6.279 8.430 ( -2.876 0.000 2.968) 4.133 8.513 ( 0.094 0.000 1.153) 1.157 8.553 ( -3.478 0.000 -2.078) 4.051 9.275 ( 4.916 0.000 4.243) 6.494 9.352 ( 3.446 0.000 -1.488) 3.754 9.430 ( -1.843 0.000 0.071) 1.844 9.432 ( -2.258 0.000 -0.891) 2.428 10.370 ( 5.301 0.000 -1.969) 5.655 10.380 ( 4.714 0.000 -3.811) 6.062 10.923 ( 6.212 0.000 1.352) 6.357 10.972 ( 4.929 0.000 -2.871) 5.704 11.991 ( 2.092 0.000 18.706) 18.822 12.217 ( -8.082 0.000 3.670) 8.876 12.743 ( -0.446 0.000 8.314) 8.326 13.043 ( -12.808 0.000 -13.945) 18.934 16.888 ( -0.271 0.000 -1.021) 1.056 16.902 ( -0.733 0.000 -2.154) 2.276 17.057 ( 1.044 0.000 0.583) 1.196 17.069 ( 1.460 0.000 -0.276) 1.485 17.113 ( 4.048 0.000 2.116) 4.568 17.169 ( 4.370 0.000 -2.838) 5.211 17.563 ( -1.039 0.000 5.656) 5.751 17.696 ( -1.167 0.000 -6.183) 6.292 17.913 ( -3.908 0.000 -0.823) 3.994 17.919 ( -2.114 0.000 -0.757) 2.246 18.526 ( 0.001 0.000 4.823) 4.823 18.625 ( -2.493 0.000 -4.239) 4.918 ======================= Grid point 247 (48/63) ======================= q-point: ( 0.45 0.00 0.40) 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 3.39e-05 3.39e-05 Number of triplets: 168 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.169 ( 5.366 0.000 2.798) 6.051 2.172 ( 8.427 0.000 2.114) 8.688 2.220 ( 2.699 0.000 -1.073) 2.904 2.254 ( 2.900 0.000 -4.780) 5.590 2.965 ( 4.782 0.000 0.556) 4.815 3.003 ( 0.648 0.000 -3.299) 3.362 3.049 ( 4.577 0.000 3.929) 6.032 3.074 ( 1.795 0.000 2.466) 3.050 3.696 ( -3.785 0.000 1.754) 4.171 3.720 ( -6.002 0.000 -0.355) 6.012 4.974 ( -0.476 0.000 0.386) 0.613 4.999 ( -2.916 0.000 -1.897) 3.479 5.430 ( 0.885 0.000 5.660) 5.729 5.479 ( -3.925 0.000 1.579) 4.230 6.589 ( 8.128 0.000 -0.965) 8.185 6.631 ( 5.262 0.000 -4.148) 6.700 6.832 ( -1.668 0.000 -1.356) 2.149 6.834 ( -3.240 0.000 -1.921) 3.767 6.902 ( -3.791 0.000 0.104) 3.792 6.913 ( -4.773 0.000 -0.848) 4.848 7.537 ( 3.451 0.000 -4.233) 5.462 7.559 ( 1.289 0.000 -6.087) 6.222 7.795 ( 0.089 0.000 0.007) 0.089 7.808 ( -1.215 0.000 -1.122) 1.654 8.166 ( -0.122 0.000 2.372) 2.375 8.190 ( -2.526 0.000 0.379) 2.554 8.373 ( -0.452 0.000 1.494) 1.561 8.383 ( -1.357 0.000 0.607) 1.486 8.523 ( 0.455 0.000 2.840) 2.876 8.528 ( -0.246 0.000 2.213) 2.227 9.347 ( 2.447 0.000 2.514) 3.508 9.380 ( -0.874 0.000 1.379) 1.633 9.407 ( 0.083 0.000 -2.642) 2.643 9.410 ( -0.280 0.000 -1.247) 1.278 10.443 ( 1.996 0.000 -2.211) 2.979 10.446 ( 1.740 0.000 -2.713) 3.223 11.013 ( 2.862 0.000 -0.234) 2.872 11.031 ( 1.055 0.000 -1.816) 2.100 12.010 ( 0.877 0.000 14.872) 14.897 12.067 ( -5.588 0.000 11.340) 12.642 12.785 ( 3.323 0.000 -1.252) 3.551 12.868 ( -5.726 0.000 -7.306) 9.282 16.886 ( 0.077 0.000 -1.423) 1.425 16.891 ( -0.426 0.000 -1.822) 1.872 17.072 ( 0.557 0.000 0.281) 0.624 17.078 ( -0.040 0.000 -0.178) 0.182 17.195 ( 3.439 0.000 1.441) 3.729 17.226 ( 0.781 0.000 -1.230) 1.458 17.561 ( 1.623 0.000 1.651) 2.315 17.630 ( -4.632 0.000 -4.578) 6.512 17.872 ( -0.309 0.000 0.446) 0.542 17.884 ( -1.302 0.000 -0.644) 1.453 18.547 ( 1.695 0.000 1.647) 2.363 18.583 ( -1.944 0.000 -1.649) 2.549 ======================= Grid point 254 (49/63) ======================= q-point: ( 0.09 0.09 0.40) 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 3.39e-05 3.39e-05 Number of triplets: 168 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.145 ( 6.463 6.463 18.338) 20.490 1.193 ( 8.556 8.556 18.127) 21.794 1.600 ( 5.742 5.742 -18.413) 20.124 1.612 ( 6.473 6.473 -17.168) 19.455 2.054 ( 10.405 10.405 27.369) 31.074 2.122 ( 8.817 8.817 13.915) 18.684 2.436 ( 6.674 6.674 -12.737) 15.853 2.580 ( 4.184 4.184 -18.706) 19.619 4.317 ( -2.474 -2.474 2.924) 4.560 4.329 ( -1.496 -1.496 2.532) 3.300 4.894 ( -0.813 -0.813 3.921) 4.086 5.044 ( 5.710 5.710 2.335) 8.406 6.001 ( -9.170 -9.170 0.142) 12.969 6.202 ( -5.804 -5.804 -2.624) 8.618 6.221 ( -3.356 -3.356 -3.125) 5.683 6.267 ( -3.490 -3.490 -3.269) 5.919 6.862 ( -1.918 -1.918 -2.813) 3.907 7.018 ( 0.104 0.104 6.079) 6.081 7.139 ( 2.291 2.291 -4.738) 5.740 7.251 ( 3.824 3.824 -0.784) 5.464 7.426 ( 0.256 0.256 -3.775) 3.793 7.507 ( -0.477 -0.477 -0.227) 0.712 7.526 ( 0.307 0.307 -2.303) 2.344 7.554 ( 1.383 1.383 -1.940) 2.755 7.912 ( 2.768 2.768 2.131) 4.457 8.144 ( 3.924 3.924 -4.203) 6.962 8.489 ( -3.622 -3.622 1.559) 5.355 8.622 ( -0.006 -0.006 3.178) 3.178 8.809 ( 0.956 0.956 8.507) 8.614 8.871 ( -2.770 -2.770 -1.574) 4.222 9.008 ( 1.236 1.236 -8.966) 9.135 9.069 ( 5.792 5.792 0.259) 8.195 9.566 ( -5.570 -5.570 1.518) 8.022 9.885 ( 3.640 3.640 4.867) 7.084 9.944 ( 4.829 4.829 -0.807) 6.877 9.963 ( 4.937 4.937 -3.800) 7.949 10.303 ( 0.792 0.792 0.267) 1.151 10.614 ( 9.204 9.204 -0.809) 13.042 11.692 ( 3.320 3.320 12.661) 13.504 11.995 ( 5.152 5.152 -14.312) 16.060 13.639 ( -21.024 -21.024 22.611) 37.353 14.155 ( -13.039 -13.039 -13.111) 22.626 16.728 ( 2.099 2.099 0.844) 3.086 16.826 ( 4.118 4.118 0.101) 5.825 16.932 ( -3.756 -3.756 -1.700) 5.577 17.028 ( -0.346 -0.346 0.342) 0.597 17.048 ( 0.627 0.627 -0.072) 0.889 17.094 ( 1.296 1.296 -1.524) 2.383 17.479 ( 3.508 3.508 0.176) 4.965 17.506 ( 6.177 6.177 0.292) 8.740 17.943 ( -3.228 -3.228 -0.044) 4.565 18.064 ( 2.258 2.258 -0.031) 3.193 18.769 ( -5.980 -5.980 2.024) 8.696 18.878 ( -3.227 -3.227 -2.119) 5.032 ======================= Grid point 255 (50/63) ======================= q-point: ( 0.18 0.09 0.40) 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 3.39e-05 3.39e-05 Number of triplets: 303 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.324 ( 12.324 5.312 14.793) 19.973 1.432 ( 14.039 3.805 12.263) 19.025 1.739 ( 8.799 5.415 -16.851) 19.766 1.792 ( 10.739 4.668 -12.385) 17.044 2.309 ( 14.467 7.113 19.794) 25.529 2.356 ( 14.236 6.805 9.693) 18.518 2.614 ( 10.851 7.297 -9.477) 16.150 2.692 ( 6.958 2.485 -11.896) 14.004 4.223 ( -7.168 -2.896 2.729) 8.198 4.269 ( -5.181 -2.090 1.076) 5.689 4.901 ( 1.359 -3.208 5.030) 6.119 5.144 ( 3.572 6.710 1.333) 7.717 5.792 ( -11.676 -8.064 2.043) 14.336 6.004 ( -12.453 -3.498 -3.417) 13.379 6.146 ( -2.341 -4.393 -0.947) 5.067 6.240 ( 0.702 -4.496 -4.833) 6.638 6.894 ( 2.903 -4.777 -1.865) 5.893 6.998 ( -1.660 -1.970 4.412) 5.109 7.178 ( 1.338 0.963 -4.736) 5.014 7.272 ( -0.980 8.984 -0.186) 9.039 7.393 ( -4.498 4.017 -2.530) 6.540 7.424 ( -4.195 4.222 -6.379) 8.725 7.600 ( 6.066 -2.874 0.856) 6.767 7.635 ( 5.523 -1.851 -2.328) 6.273 8.011 ( 5.466 -5.524 0.764) 7.809 8.205 ( 2.383 1.728 -1.738) 3.418 8.448 ( -0.535 -1.802 0.203) 1.890 8.599 ( -2.066 3.143 3.210) 4.945 8.726 ( -8.683 -2.084 3.917) 9.751 8.857 ( 0.291 -0.605 1.869) 1.986 9.025 ( 1.351 0.731 -4.970) 5.202 9.199 ( 6.645 5.689 0.080) 8.748 9.484 ( -3.321 0.187 -0.016) 3.326 9.836 ( -5.633 14.931 3.998) 16.451 10.084 ( 8.100 2.274 -1.052) 8.478 10.104 ( 8.655 0.629 -4.713) 9.875 10.446 ( 11.119 -7.956 0.005) 13.672 10.781 ( 7.657 6.548 -0.784) 10.106 11.784 ( 5.735 1.061 15.632) 16.684 12.127 ( 7.656 0.737 -14.753) 16.638 13.190 ( -22.782 -14.174 25.432) 36.969 13.789 ( -22.232 -6.277 -14.553) 27.303 16.816 ( 5.853 -1.561 0.678) 6.095 16.864 ( -0.877 -2.987 -0.316) 3.129 16.920 ( 3.074 1.553 -1.670) 3.827 17.026 ( 0.143 -0.641 0.347) 0.743 17.052 ( -0.290 2.370 -0.608) 2.464 17.113 ( 1.127 2.998 -1.207) 3.423 17.539 ( 2.155 0.478 1.941) 2.939 17.627 ( 5.196 3.693 -0.293) 6.382 17.883 ( -2.987 -6.549 -0.479) 7.214 18.092 ( 0.331 3.127 -0.116) 3.147 18.638 ( -6.736 -4.957 2.776) 8.812 18.786 ( -5.438 -1.154 -3.558) 6.600 ======================= Grid point 256 (51/63) ======================= q-point: ( 0.27 0.09 0.40) 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 3.39e-05 3.39e-05 Number of triplets: 303 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.612 ( 16.231 3.477 10.360) 19.567 1.714 ( 14.374 1.321 6.277) 15.741 1.938 ( 10.980 3.992 -13.065) 17.527 2.004 ( 10.176 3.876 -7.458) 13.198 2.594 ( 14.103 4.275 13.053) 19.686 2.646 ( 14.457 4.212 5.126) 15.906 2.825 ( 8.843 3.653 -4.783) 10.697 2.849 ( 9.716 4.565 -6.530) 12.565 4.041 ( -10.901 -3.056 2.296) 11.551 4.120 ( -9.720 -1.507 0.377) 9.843 4.937 ( 1.920 -3.878 4.467) 6.219 5.158 ( -2.402 4.738 -0.246) 5.317 5.572 ( -9.763 -5.709 4.817) 12.293 5.751 ( -12.420 -4.177 -3.638) 13.599 6.179 ( 5.616 -4.527 -0.610) 7.240 6.301 ( 5.390 -3.954 -4.944) 8.315 6.892 ( -2.854 -2.886 0.046) 4.059 6.973 ( -1.953 -6.285 2.148) 6.923 7.132 ( -5.262 2.956 -2.116) 6.396 7.228 ( -6.841 3.771 -1.068) 7.884 7.338 ( 3.289 5.169 -3.563) 7.087 7.418 ( 3.226 3.424 -7.675) 9.002 7.709 ( 4.397 -5.387 0.118) 6.954 7.729 ( 3.445 -2.363 -1.034) 4.304 8.100 ( 3.636 -6.148 -0.015) 7.143 8.234 ( 0.490 0.231 -1.141) 1.264 8.463 ( 1.647 0.872 1.248) 2.243 8.524 ( -6.367 -2.820 1.460) 7.114 8.580 ( -4.514 6.130 9.200) 11.941 8.789 ( -6.255 6.785 -7.495) 11.888 9.104 ( 5.982 -3.443 2.739) 7.426 9.310 ( 4.334 3.496 -0.414) 5.583 9.431 ( -1.849 2.657 -0.870) 3.352 9.725 ( -5.328 15.068 3.370) 16.334 10.234 ( 7.182 -0.314 -2.928) 7.762 10.274 ( 7.796 0.845 -3.250) 8.488 10.669 ( 10.761 -7.017 -0.069) 12.847 10.913 ( 5.741 3.606 -0.925) 6.843 11.900 ( 5.581 -0.816 18.384) 19.230 12.259 ( 4.472 -1.229 -12.631) 13.455 12.799 ( -15.642 -9.251 24.482) 30.490 13.353 ( -20.820 -3.453 -15.907) 26.428 16.844 ( -0.101 -2.215 -1.549) 2.705 16.948 ( 6.497 -3.422 1.177) 7.437 16.974 ( 1.647 2.481 -0.548) 3.028 17.034 ( 0.604 0.061 -0.097) 0.615 17.047 ( 0.275 0.945 -1.308) 1.637 17.144 ( 2.020 2.990 -0.874) 3.713 17.556 ( -0.426 -1.476 4.043) 4.325 17.696 ( 1.748 1.367 -2.212) 3.133 17.823 ( -3.055 -8.587 -1.329) 9.211 18.069 ( -2.729 2.812 -0.977) 4.038 18.528 ( -3.837 -3.455 5.029) 7.208 18.687 ( -4.404 -0.773 -5.072) 6.761 ======================= Grid point 257 (52/63) ======================= q-point: ( 0.36 0.09 0.40) 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 3.39e-05 3.39e-05 Number of triplets: 303 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.930 ( 15.315 1.457 6.238) 16.601 1.983 ( 12.467 0.779 3.386) 12.942 2.145 ( 9.234 3.074 -8.082) 12.651 2.172 ( 6.615 3.125 -4.495) 8.587 2.842 ( 10.656 1.741 7.953) 13.411 2.897 ( 10.549 2.827 1.247) 10.992 2.964 ( 5.679 -1.511 -0.090) 5.877 3.027 ( 6.880 8.116 -3.944) 11.347 3.825 ( -10.029 -2.018 2.022) 10.428 3.909 ( -10.974 -0.324 0.218) 10.981 4.959 ( -0.052 -3.296 2.287) 4.012 5.064 ( -5.988 -0.505 -1.686) 6.242 5.433 ( -4.408 -3.089 6.973) 8.809 5.547 ( -7.838 -4.651 -2.090) 9.350 6.347 ( 10.733 -4.595 -0.957) 11.714 6.434 ( 7.668 -4.054 -4.356) 9.706 6.821 ( -4.203 -1.520 -0.737) 4.530 6.905 ( -3.828 -7.582 0.695) 8.522 7.010 ( -6.954 -0.027 -0.729) 6.992 7.071 ( -8.385 4.917 -2.261) 9.980 7.434 ( 5.296 1.172 -2.613) 6.021 7.511 ( 4.883 1.934 -7.075) 8.812 7.767 ( 1.470 -2.290 -0.734) 2.818 7.773 ( 1.818 -4.896 -0.617) 5.259 8.154 ( 1.744 -2.778 0.895) 3.400 8.229 ( -0.807 -1.015 -0.711) 1.479 8.409 ( -4.059 -2.200 3.105) 5.565 8.467 ( -3.864 5.029 5.470) 8.375 8.531 ( 0.838 4.515 2.621) 5.287 8.672 ( -4.747 8.485 -6.383) 11.631 9.225 ( 5.838 -4.024 3.237) 7.794 9.362 ( 1.067 1.143 0.445) 1.625 9.420 ( 0.746 4.003 -1.783) 4.445 9.627 ( -4.818 12.864 2.324) 13.931 10.360 ( 5.474 -0.387 -2.865) 6.191 10.397 ( 4.675 0.882 -2.869) 5.555 10.855 ( 8.071 -4.974 -0.434) 9.490 11.001 ( 3.099 1.198 -0.985) 3.465 11.985 ( 2.901 -0.644 18.717) 18.951 12.234 ( -6.790 1.664 2.915) 7.574 12.645 ( -0.114 -9.192 8.583) 12.577 13.008 ( -13.821 -3.720 -14.171) 20.142 16.855 ( 1.117 -0.928 -1.658) 2.204 16.967 ( -1.641 4.041 -0.725) 4.422 17.046 ( 1.567 -1.178 0.571) 2.042 17.065 ( 1.208 -0.763 -1.312) 1.940 17.077 ( 5.120 -2.259 1.016) 5.688 17.190 ( 2.427 1.479 -1.237) 3.099 17.532 ( -1.619 -2.824 4.442) 5.507 17.676 ( -3.998 -3.359 -6.084) 8.017 17.793 ( 0.713 -5.338 0.445) 5.404 17.992 ( -4.710 1.877 -0.566) 5.102 18.496 ( 0.196 -2.870 4.426) 5.279 18.615 ( -3.046 -1.491 -4.300) 5.477 ======================= Grid point 258 (53/63) ======================= q-point: ( 0.45 0.09 0.40) 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 3.39e-05 3.39e-05 Number of triplets: 303 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.157 ( 6.826 -0.624 2.461) 7.282 2.188 ( 6.306 1.518 0.988) 6.561 2.246 ( 2.867 2.403 -0.389) 3.761 2.280 ( 2.527 2.554 -4.171) 5.505 2.997 ( 4.844 -0.811 3.954) 6.305 3.028 ( 1.788 -2.386 1.388) 3.289 3.055 ( 4.174 3.813 0.392) 5.667 3.096 ( 0.269 7.597 -2.162) 7.903 3.692 ( -2.654 -0.306 1.379) 3.006 3.730 ( -6.225 0.453 0.511) 6.262 4.942 ( -0.657 -3.099 0.101) 3.169 4.967 ( -3.346 -3.124 -1.865) 4.943 5.396 ( 0.526 -3.544 5.466) 6.536 5.439 ( -3.637 -3.954 1.977) 5.725 6.556 ( 8.641 -3.299 -1.590) 9.385 6.597 ( 8.809 -3.963 -3.974) 10.445 6.725 ( -4.340 -4.455 -1.563) 6.413 6.845 ( -9.931 -4.487 -1.226) 10.966 6.869 ( 0.274 -3.343 0.004) 3.354 6.927 ( -5.351 2.801 -0.905) 6.107 7.526 ( 3.830 -0.301 -3.232) 5.021 7.567 ( 0.240 0.126 -5.046) 5.053 7.793 ( 1.151 0.007 -1.690) 2.045 7.799 ( 0.651 -1.465 -0.826) 1.804 8.175 ( 0.885 -0.076 1.686) 1.905 8.203 ( -1.777 -0.077 0.448) 1.834 8.365 ( -0.612 -0.370 2.349) 2.455 8.385 ( -2.859 2.185 2.828) 4.577 8.564 ( 1.859 4.886 0.835) 5.294 8.604 ( -2.478 6.474 -1.507) 7.094 9.318 ( 3.475 -3.349 2.031) 5.236 9.362 ( -1.048 -1.202 1.025) 1.896 9.457 ( 3.092 6.681 -0.804) 7.406 9.535 ( -4.506 9.955 0.971) 10.970 10.441 ( 2.553 0.025 -2.535) 3.598 10.455 ( 1.157 0.480 -2.552) 2.842 10.980 ( 4.481 -2.853 -0.876) 5.384 11.028 ( -0.485 -0.830 -1.044) 1.419 12.025 ( 1.952 1.367 16.014) 16.191 12.095 ( -5.666 2.660 12.347) 13.843 12.701 ( 4.341 -8.064 -2.580) 9.515 12.808 ( -7.119 -5.894 -8.833) 12.784 16.886 ( 1.941 0.881 -1.520) 2.618 16.927 ( -2.222 2.762 -1.224) 3.750 17.067 ( 0.854 -0.397 0.264) 0.978 17.077 ( 0.001 -0.080 -0.406) 0.414 17.172 ( 3.963 -2.466 0.925) 4.758 17.218 ( -0.301 -0.928 -0.564) 1.127 17.519 ( 1.075 -3.817 0.883) 4.063 17.580 ( -4.712 -4.707 -4.444) 8.007 17.832 ( 2.901 -2.246 0.515) 3.705 17.902 ( -4.177 0.050 0.179) 4.181 18.519 ( 1.891 -2.827 1.410) 3.682 18.562 ( -2.403 -2.376 -1.787) 3.823 ======================= Grid point 266 (54/63) ======================= q-point: ( 0.18 0.18 0.40) 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 3.39e-05 3.39e-05 Number of triplets: 168 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.450 ( 8.704 8.704 11.268) 16.688 1.596 ( 11.331 11.331 10.830) 19.342 1.875 ( 7.902 7.902 -13.365) 17.421 1.914 ( 7.885 7.885 -10.846) 15.556 2.479 ( 9.654 9.654 14.050) 19.591 2.547 ( 12.025 12.025 4.891) 17.696 2.757 ( 3.999 3.999 -6.812) 8.854 2.809 ( 11.817 11.817 -5.659) 17.645 4.128 ( -6.792 -6.792 1.810) 9.774 4.196 ( -5.541 -5.541 0.987) 7.899 4.862 ( -0.691 -0.691 5.018) 5.113 5.259 ( 3.909 3.909 1.632) 5.764 5.605 ( -10.584 -10.584 1.747) 15.069 5.852 ( -11.118 -11.118 -1.562) 15.800 6.077 ( -1.638 -1.638 -3.567) 4.253 6.182 ( -0.512 -0.512 -4.116) 4.179 6.846 ( -1.308 -1.308 0.136) 1.855 6.954 ( -2.508 -2.508 2.360) 4.260 7.181 ( -1.134 -1.134 -3.091) 3.482 7.343 ( -0.233 -0.233 -0.210) 0.391 7.436 ( -0.253 -0.253 -5.891) 5.902 7.531 ( 0.392 0.392 -2.994) 3.045 7.553 ( 1.623 1.623 2.538) 3.422 7.642 ( 4.333 4.333 -5.256) 8.074 7.921 ( -2.620 -2.620 -0.986) 3.834 8.231 ( 0.240 0.240 -0.807) 0.876 8.454 ( 2.407 2.407 0.322) 3.420 8.565 ( -5.581 -5.581 1.736) 8.082 8.736 ( 1.807 1.807 5.097) 5.702 8.845 ( 0.934 0.934 8.838) 8.936 9.058 ( 1.371 1.371 -9.388) 9.586 9.301 ( 4.155 4.155 -0.562) 5.903 9.524 ( 2.266 2.266 0.292) 3.217 10.083 ( 5.873 5.873 6.591) 10.604 10.126 ( 3.349 3.349 -5.998) 7.642 10.174 ( 5.933 5.933 -1.237) 8.481 10.354 ( 1.842 1.842 -1.402) 2.958 10.888 ( 4.452 4.452 -0.573) 6.322 11.819 ( 2.590 2.590 15.839) 16.257 12.158 ( 2.676 2.676 -13.773) 14.284 12.885 ( -15.637 -15.637 24.688) 33.144 13.566 ( -15.668 -15.668 -14.167) 26.300 16.818 ( 2.064 2.064 0.849) 3.040 16.822 ( -0.992 -0.992 -1.520) 2.069 16.961 ( 2.212 2.212 -0.863) 3.246 17.019 ( 0.039 0.039 0.423) 0.427 17.090 ( 1.444 1.444 -0.209) 2.053 17.162 ( 2.052 2.052 -1.830) 3.430 17.544 ( -0.355 -0.355 2.882) 2.926 17.691 ( 2.332 2.332 -0.059) 3.299 17.756 ( -6.113 -6.113 -1.213) 8.730 18.123 ( -0.070 -0.070 -0.308) 0.324 18.535 ( -5.174 -5.174 3.818) 8.253 18.732 ( -4.070 -4.070 -5.119) 7.703 ======================= Grid point 267 (55/63) ======================= q-point: ( 0.27 0.18 0.40) 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 3.39e-05 3.39e-05 Number of triplets: 303 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.674 ( 13.436 4.161 8.565) 16.469 1.833 ( 12.379 9.612 5.893) 16.744 2.047 ( 9.463 6.641 -9.645) 15.055 2.085 ( 8.800 4.380 -7.244) 12.210 2.668 ( 9.125 3.441 8.778) 13.121 2.801 ( 13.143 10.653 1.221) 16.963 2.841 ( 4.378 0.557 -1.826) 4.776 3.049 ( 11.824 12.490 -2.813) 17.428 3.963 ( -9.608 -4.968 1.413) 10.908 4.052 ( -8.886 -5.547 0.814) 10.506 4.870 ( 1.166 -2.677 4.008) 4.959 5.236 ( -7.687 2.484 0.482) 8.093 5.428 ( -5.533 -8.862 3.376) 10.979 5.609 ( -12.549 -10.008 -0.959) 16.079 6.110 ( 5.073 -1.703 -3.597) 6.447 6.228 ( 4.894 -2.370 -4.343) 6.959 6.807 ( -2.785 -6.226 1.174) 6.921 6.892 ( -4.072 -1.860 0.969) 4.580 7.108 ( -6.475 -3.943 -1.620) 7.752 7.308 ( -3.582 3.479 -0.543) 5.023 7.444 ( 1.514 2.567 -3.080) 4.286 7.504 ( 0.122 6.022 -5.081) 7.880 7.606 ( 2.610 -3.827 0.123) 4.634 7.711 ( 1.249 1.607 -3.615) 4.149 7.952 ( 5.489 -8.475 -2.267) 10.349 8.212 ( -1.704 -2.553 0.395) 3.095 8.427 ( -5.232 -5.028 3.668) 8.130 8.551 ( 4.392 5.962 -0.854) 7.454 8.725 ( -2.630 7.995 8.379) 11.876 8.888 ( 0.913 2.214 0.006) 2.395 9.078 ( 1.959 1.471 -4.412) 5.047 9.353 ( 1.212 0.485 -0.806) 1.534 9.551 ( 0.764 8.004 1.273) 8.141 10.037 ( -5.990 15.570 4.007) 17.157 10.236 ( 6.199 0.859 -3.734) 7.287 10.295 ( 6.309 1.406 -1.956) 6.753 10.531 ( 11.864 -6.729 -0.454) 13.647 10.961 ( 3.033 1.393 -0.509) 3.377 11.883 ( 3.794 -0.714 16.766) 17.205 12.231 ( 4.352 -1.431 -12.847) 13.639 12.600 ( -12.983 -9.928 24.501) 29.452 13.224 ( -17.931 -9.552 -15.216) 25.383 16.823 ( 0.992 0.115 -1.593) 1.880 16.888 ( 4.572 -2.187 0.661) 5.111 17.002 ( 1.959 0.810 -0.068) 2.121 17.028 ( 0.817 -0.034 0.569) 0.996 17.103 ( -0.295 3.260 -1.375) 3.551 17.197 ( 1.527 2.533 -1.383) 3.265 17.517 ( -2.492 -2.846 4.226) 5.672 17.647 ( -4.777 -7.738 -4.261) 10.043 17.716 ( 0.486 -0.330 0.706) 0.919 18.086 ( -3.577 -1.034 -0.710) 3.791 18.450 ( -3.067 -4.263 5.626) 7.697 18.642 ( -4.762 -3.811 -6.245) 8.730 ======================= Grid point 268 (56/63) ======================= q-point: ( 0.36 0.18 0.40) 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 3.39e-05 3.39e-05 Number of triplets: 303 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.944 ( 13.192 1.380 5.794) 14.475 2.072 ( 11.511 7.205 1.675) 13.682 2.222 ( 6.898 4.151 -3.619) 8.827 2.240 ( 7.175 3.903 -5.761) 9.995 2.823 ( 6.389 -2.597 4.872) 8.444 2.913 ( 2.982 -2.623 1.431) 4.222 3.048 ( 11.158 10.457 -0.649) 15.306 3.241 ( 7.030 12.823 -1.505) 14.701 3.779 ( -8.197 -2.826 1.427) 8.787 3.867 ( -9.255 -4.142 0.992) 10.188 4.887 ( -0.109 -3.795 1.793) 4.199 5.034 ( -10.189 -2.615 -0.951) 10.563 5.341 ( -4.873 -6.507 5.581) 9.861 5.412 ( -6.273 -8.774 -0.259) 10.790 6.264 ( 10.068 -3.225 -3.191) 11.043 6.350 ( 6.970 -3.665 -4.139) 8.896 6.741 ( -4.163 -7.911 0.198) 8.942 6.814 ( -2.571 -0.173 0.241) 2.588 6.944 ( -9.688 -4.968 -0.767) 10.914 7.177 ( -9.517 4.701 -1.399) 10.706 7.481 ( 2.311 2.934 -0.422) 3.759 7.541 ( 2.044 0.757 -4.513) 5.012 7.671 ( 4.330 -3.609 -1.701) 5.888 7.742 ( 2.530 -1.005 -3.187) 4.192 8.068 ( 5.141 -5.521 -1.855) 7.769 8.178 ( -1.497 -3.498 1.943) 4.272 8.357 ( -1.376 -2.777 1.647) 3.510 8.630 ( 2.195 9.043 1.110) 9.371 8.640 ( -4.926 6.937 6.989) 11.010 8.844 ( -4.207 8.247 -8.147) 12.333 9.157 ( 5.129 -2.222 2.383) 6.077 9.353 ( -1.140 -2.157 -0.109) 2.442 9.575 ( 2.246 10.609 1.780) 10.990 9.905 ( -7.074 14.786 3.906) 16.851 10.356 ( 5.523 -0.106 -3.156) 6.361 10.401 ( 4.191 -0.738 -2.524) 4.948 10.748 ( 9.790 -5.764 -0.600) 11.377 11.003 ( 1.054 -0.953 -0.453) 1.491 11.962 ( 4.073 -1.862 18.266) 18.807 12.279 ( -3.040 2.732 0.147) 4.090 12.424 ( -1.437 -12.312 11.039) 16.599 12.900 ( -14.505 -6.909 -15.359) 22.226 16.859 ( 2.623 1.346 -1.434) 3.278 16.983 ( 4.705 -3.852 0.426) 6.096 17.035 ( 0.132 1.257 1.802) 2.201 17.041 ( 1.169 -0.553 0.200) 1.309 17.088 ( -0.516 2.653 -3.258) 4.233 17.216 ( 0.022 1.160 -0.342) 1.210 17.457 ( -2.941 -4.991 3.429) 6.732 17.560 ( -4.276 -6.192 -5.967) 9.604 17.732 ( 1.629 -2.069 1.263) 2.920 17.993 ( -5.567 -1.576 0.049) 5.786 18.418 ( -0.287 -4.936 4.500) 6.685 18.553 ( -4.165 -4.850 -5.165) 8.219 ======================= Grid point 269 (57/63) ======================= q-point: ( 0.45 0.18 0.40) 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 3.39e-05 3.39e-05 Number of triplets: 303 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.159 ( 7.957 0.968 2.959) 8.545 2.230 ( 1.946 2.682 0.073) 3.314 2.314 ( 4.334 4.543 -0.427) 6.293 2.347 ( 2.291 4.022 -3.621) 5.877 2.914 ( 2.979 -6.047 2.898) 7.337 2.944 ( -0.001 -5.158 2.541) 5.750 3.224 ( 6.571 11.117 -1.239) 12.973 3.302 ( -0.941 12.268 -1.108) 12.354 3.679 ( -1.425 -1.236 1.485) 2.401 3.718 ( -5.178 -1.872 1.275) 5.652 4.863 ( -1.223 -4.641 -0.253) 4.806 4.888 ( -4.291 -4.598 -1.686) 6.512 5.287 ( 0.167 -7.624 4.628) 8.920 5.327 ( -3.310 -7.371 2.959) 8.605 6.470 ( 8.734 -5.265 -2.477) 10.495 6.492 ( 7.759 -6.056 -4.141) 10.678 6.643 ( -4.402 -3.524 -1.406) 5.812 6.743 ( -10.455 -5.012 -0.954) 11.633 6.829 ( 4.190 -0.447 0.246) 4.221 6.973 ( -9.960 2.398 -1.019) 10.295 7.527 ( 2.087 0.004 -0.768) 2.224 7.555 ( -0.556 -1.481 -1.940) 2.504 7.759 ( 3.700 -2.089 -2.604) 4.984 7.787 ( 1.020 -0.967 -3.131) 3.432 8.135 ( 1.805 -3.606 -0.478) 4.061 8.157 ( -0.815 -3.266 1.416) 3.652 8.384 ( 4.098 2.183 1.752) 4.962 8.501 ( -7.192 7.453 5.111) 11.550 8.690 ( 2.932 7.428 -2.258) 8.299 8.758 ( -4.136 8.423 -5.409) 10.832 9.249 ( 4.037 -3.112 2.181) 5.544 9.315 ( -2.638 -3.138 0.976) 4.214 9.648 ( 5.092 11.739 2.551) 13.048 9.767 ( -6.761 13.051 3.416) 15.090 10.438 ( 2.550 -0.630 -2.750) 3.803 10.453 ( 0.996 -1.015 -2.659) 3.016 10.908 ( 6.332 -4.366 -0.835) 7.737 10.993 ( -2.338 -2.765 -0.668) 3.682 12.044 ( 4.566 -0.204 19.009) 19.551 12.153 ( -6.623 2.090 17.522) 18.849 12.505 ( 6.600 -10.298 -8.473) 14.879 12.663 ( -9.760 -7.771 -13.167) 18.139 16.920 ( 3.481 2.527 -1.071) 4.433 16.988 ( -3.173 3.003 -0.104) 4.370 17.060 ( 2.009 -0.300 0.121) 2.035 17.080 ( 0.311 0.283 -1.318) 1.383 17.101 ( 3.567 -4.107 0.491) 5.461 17.182 ( -3.528 -2.773 0.455) 4.510 17.433 ( 0.875 -4.415 -0.442) 4.523 17.481 ( -3.578 -4.486 -4.076) 7.039 17.788 ( 3.947 -2.428 1.244) 4.799 17.882 ( -5.447 -2.007 0.844) 5.866 18.433 ( 1.696 -5.937 1.257) 6.301 18.481 ( -3.116 -5.908 -2.313) 7.069 ======================= Grid point 278 (58/63) ======================= q-point: ( 0.27 0.27 0.40) 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 3.39e-05 3.39e-05 Number of triplets: 168 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.804 ( 8.980 8.980 8.091) 15.059 2.045 ( 11.127 11.127 4.002) 16.237 2.181 ( 5.499 5.499 -7.947) 11.118 2.185 ( 7.148 7.148 -5.523) 11.519 2.726 ( 2.237 2.237 3.734) 4.894 2.854 ( 0.927 0.927 1.791) 2.219 3.038 ( 12.732 12.732 -0.457) 18.011 3.300 ( 12.334 12.334 -0.980) 17.470 3.844 ( -6.951 -6.951 1.192) 9.902 3.912 ( -8.201 -8.201 0.915) 11.634 4.837 ( -0.827 -0.827 3.060) 3.276 5.189 ( -10.347 -10.347 1.709) 14.733 5.278 ( -3.089 -3.089 1.533) 4.629 5.384 ( -11.920 -11.920 0.751) 16.875 6.124 ( 3.079 3.079 -4.500) 6.261 6.232 ( 2.684 2.684 -4.279) 5.720 6.689 ( -4.993 -4.993 0.870) 7.115 6.852 ( -2.534 -2.534 0.686) 3.648 6.998 ( -7.195 -7.195 -0.887) 10.213 7.354 ( 0.395 0.395 -0.210) 0.597 7.478 ( 1.991 1.991 0.714) 2.905 7.553 ( -1.095 -1.095 1.641) 2.257 7.598 ( 2.762 2.762 -6.935) 7.960 7.760 ( -4.605 -4.605 -3.898) 7.590 7.836 ( 4.362 4.362 -5.166) 8.047 8.156 ( -2.646 -2.646 2.166) 4.323 8.335 ( -3.432 -3.432 1.425) 5.059 8.667 ( 4.854 4.854 -1.694) 7.071 8.873 ( 3.960 3.960 5.148) 7.607 8.890 ( 1.329 1.329 8.297) 8.507 9.128 ( 2.208 2.208 -9.221) 9.736 9.331 ( -2.314 -2.314 -0.570) 3.321 9.696 ( 6.183 6.183 4.163) 9.684 10.246 ( 2.507 2.507 -6.722) 7.600 10.272 ( 2.478 2.478 5.668) 6.664 10.376 ( 4.827 4.827 0.391) 6.838 10.432 ( 1.894 1.894 -1.511) 3.075 10.976 ( 0.307 0.307 -0.554) 0.704 11.879 ( 0.517 0.517 15.721) 15.738 12.213 ( -0.265 -0.265 -9.363) 9.370 12.428 ( -7.364 -7.364 21.048) 23.484 13.001 ( -12.448 -12.448 -15.431) 23.409 16.849 ( 2.410 2.410 -1.394) 3.683 16.871 ( 0.597 0.597 0.594) 1.032 17.018 ( 0.875 0.875 -0.062) 1.239 17.034 ( 0.614 0.614 0.892) 1.244 17.144 ( 0.471 0.471 -0.861) 1.088 17.244 ( 1.976 1.976 -2.140) 3.520 17.432 ( -5.184 -5.184 3.051) 7.940 17.531 ( -3.942 -3.942 -3.482) 6.572 17.699 ( -1.290 -1.290 0.522) 1.897 18.034 ( -4.049 -4.049 -0.096) 5.728 18.368 ( -3.902 -3.902 6.202) 8.301 18.545 ( -5.725 -5.725 -7.019) 10.715 ======================= Grid point 279 (59/63) ======================= q-point: ( 0.36 0.27 0.40) 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 3.39e-05 3.39e-05 Number of triplets: 303 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.005 ( 10.713 4.746 7.166) 13.735 2.234 ( 6.811 8.412 -1.317) 10.903 2.301 ( 6.584 4.540 -2.099) 8.269 2.321 ( 6.699 3.783 -4.316) 8.822 2.754 ( 0.917 -4.049 1.135) 4.304 2.869 ( 0.211 -1.750 3.207) 3.660 3.276 ( 10.764 11.827 -1.168) 16.034 3.501 ( 7.085 12.853 -0.394) 14.682 3.707 ( -6.174 -4.583 1.419) 7.819 3.756 ( -6.789 -6.301 1.230) 9.344 4.819 ( -1.652 -3.027 1.312) 3.689 4.958 ( -11.117 -5.388 -0.017) 12.354 5.175 ( -7.267 -9.838 3.210) 12.645 5.228 ( -3.542 -9.132 1.678) 9.937 6.216 ( 5.768 -2.180 -4.040) 7.371 6.312 ( 4.699 -0.267 -4.092) 6.237 6.633 ( -0.515 -1.858 -0.332) 1.956 6.801 ( -2.040 -1.419 0.439) 2.523 6.834 ( -8.953 -5.988 -0.140) 10.772 7.270 ( -9.369 5.105 -0.662) 10.690 7.514 ( 0.562 -0.123 2.181) 2.255 7.529 ( -1.276 -1.484 1.978) 2.782 7.641 ( 2.766 -1.370 -3.537) 4.694 7.716 ( 1.989 -1.622 -7.030) 7.484 7.970 ( 6.543 -3.357 -4.513) 8.628 8.121 ( -0.882 -1.922 1.692) 2.709 8.319 ( 2.205 -0.438 0.811) 2.390 8.715 ( -1.040 2.098 0.306) 2.362 8.836 ( -2.148 8.991 6.019) 11.030 8.962 ( 0.159 3.265 -2.126) 3.900 9.160 ( 2.158 2.549 -3.561) 4.882 9.290 ( -1.541 -3.757 -0.055) 4.061 9.794 ( 4.275 10.884 5.545) 12.942 10.175 ( -7.021 11.234 2.701) 13.520 10.345 ( 3.856 -2.292 -2.732) 5.252 10.382 ( 1.355 1.296 -2.489) 3.116 10.635 ( 10.848 -5.674 0.514) 12.253 10.972 ( -0.979 -2.040 -0.524) 2.323 11.911 ( 2.740 -3.238 16.519) 17.055 12.193 ( -3.328 -10.470 9.109) 14.272 12.339 ( -0.338 3.168 1.173) 3.395 12.760 ( -11.643 -6.851 -15.214) 20.346 16.894 ( 2.419 0.021 -0.158) 2.425 16.927 ( 4.598 0.802 -0.332) 4.679 17.038 ( 1.077 0.234 0.125) 1.109 17.048 ( 0.539 0.489 1.332) 1.519 17.116 ( -2.904 -1.670 -1.353) 3.612 17.251 ( -1.981 3.055 -1.191) 3.831 17.359 ( -1.519 -3.612 0.378) 3.936 17.468 ( -2.896 -3.645 -3.327) 5.722 17.686 ( 0.543 -2.733 1.107) 2.998 17.937 ( -5.558 -3.878 0.880) 6.834 18.307 ( -2.111 -6.155 4.631) 7.986 18.431 ( -5.578 -7.242 -5.788) 10.820 ======================= Grid point 280 (60/63) ======================= q-point: ( 0.45 0.27 0.40) 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 3.39e-05 3.39e-05 Number of triplets: 303 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.194 ( 7.764 2.381 4.898) 9.484 2.286 ( -1.250 2.856 0.187) 3.123 2.413 ( 3.930 4.370 -2.198) 6.275 2.428 ( 2.872 4.453 -3.251) 6.217 2.784 ( 2.646 -6.425 1.229) 7.056 2.846 ( -2.676 -4.309 2.499) 5.655 3.437 ( 5.552 8.009 -0.839) 9.781 3.524 ( -3.660 6.490 0.106) 7.452 3.660 ( 0.713 2.401 1.173) 2.766 3.675 ( -1.442 -0.299 1.292) 1.959 4.771 ( -1.973 -4.688 -0.109) 5.088 4.795 ( -4.915 -4.932 -1.138) 7.056 5.113 ( 0.521 -9.244 3.740) 9.985 5.158 ( -3.354 -9.272 2.931) 10.286 6.332 ( 5.430 -8.155 -3.102) 10.277 6.382 ( 1.270 -5.445 -3.759) 6.737 6.634 ( -0.284 2.682 -1.117) 2.919 6.675 ( -5.762 -1.591 0.001) 5.978 6.836 ( 6.732 1.022 -0.336) 6.817 7.038 ( -12.488 4.606 -1.306) 13.375 7.511 ( -0.273 -2.309 1.261) 2.645 7.512 ( -0.410 -2.247 1.714) 2.856 7.715 ( 3.466 -2.980 -2.052) 5.011 7.749 ( 0.272 -2.699 -4.654) 5.387 8.069 ( 3.386 -2.802 -3.215) 5.445 8.108 ( -0.925 -1.538 -0.973) 2.042 8.426 ( 8.267 1.954 2.231) 8.783 8.605 ( -8.765 2.429 3.964) 9.921 8.840 ( 2.231 7.224 -1.308) 7.673 8.907 ( -4.114 6.140 -4.684) 8.750 9.217 ( 2.932 0.150 0.310) 2.952 9.262 ( -1.634 -1.669 0.024) 2.336 9.889 ( 5.841 12.292 5.366) 14.629 10.024 ( -7.697 12.515 4.552) 15.381 10.403 ( 1.758 -3.639 -3.105) 5.096 10.411 ( 0.891 -2.459 -2.685) 3.749 10.816 ( 7.501 -4.717 -0.069) 8.861 10.927 ( -3.823 -3.661 -0.408) 5.309 11.985 ( 4.778 -6.041 18.312) 19.866 12.092 ( -5.811 -8.801 18.959) 21.695 12.405 ( 5.938 1.238 -11.408) 12.920 12.554 ( -9.139 -2.537 -14.041) 16.945 16.952 ( 3.452 -1.742 -0.166) 3.870 17.020 ( -0.831 -0.131 0.673) 1.077 17.029 ( 2.080 -0.154 0.473) 2.138 17.064 ( 0.078 -1.750 -0.267) 1.772 17.076 ( 1.437 0.453 -0.330) 1.542 17.169 ( -5.599 3.460 -0.697) 6.619 17.366 ( 1.649 -2.282 -1.551) 3.214 17.412 ( -2.794 -2.810 -3.097) 5.029 17.731 ( 3.901 -3.404 1.387) 5.360 17.826 ( -5.499 -3.569 1.342) 6.692 18.293 ( 0.779 -8.039 1.244) 8.172 18.338 ( -3.702 -8.337 -2.660) 9.502 ======================= Grid point 290 (61/63) ======================= q-point: ( 0.36 0.36 0.40) 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 3.39e-05 3.39e-05 Number of triplets: 168 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.118 ( 6.325 6.325 8.608) 12.414 2.354 ( 3.641 3.641 -8.999) 10.368 2.369 ( 1.563 1.563 1.126) 2.480 2.434 ( 7.519 7.519 -0.198) 10.635 2.685 ( -2.257 -2.257 -0.254) 3.202 2.840 ( -1.420 -1.420 2.957) 3.574 3.446 ( 2.902 2.902 -0.907) 4.203 3.598 ( -5.807 -5.807 1.643) 8.375 3.687 ( 2.326 2.326 1.342) 3.552 3.724 ( 8.403 8.403 -0.274) 11.886 4.754 ( -4.170 -4.170 0.838) 5.956 4.820 ( -8.069 -8.069 -0.295) 11.415 5.007 ( -5.746 -5.746 3.264) 8.757 5.082 ( -5.560 -5.560 1.623) 8.029 6.175 ( -1.362 -1.362 -3.193) 3.729 6.315 ( -0.427 -0.427 -3.849) 3.896 6.687 ( 6.566 6.566 -1.474) 9.403 6.719 ( -4.817 -4.817 0.816) 6.861 6.765 ( -1.862 -1.862 0.130) 2.637 7.345 ( -0.883 -0.883 0.205) 1.266 7.487 ( -1.981 -1.981 1.646) 3.250 7.498 ( -1.762 -1.762 4.020) 4.730 7.554 ( -3.555 -3.555 -1.225) 5.174 7.706 ( 0.078 0.078 -7.755) 7.756 7.962 ( 2.111 2.111 -5.640) 6.382 8.103 ( -0.296 -0.296 -1.276) 1.342 8.357 ( 4.374 4.374 1.543) 6.376 8.707 ( -2.814 -2.814 0.426) 4.002 8.936 ( 0.789 0.789 6.993) 7.081 9.005 ( 1.401 1.401 -0.620) 2.076 9.221 ( 2.283 2.283 -7.938) 8.569 9.237 ( -0.346 -0.346 0.488) 0.691 9.982 ( 7.967 7.967 8.508) 14.118 10.266 ( -1.954 -1.954 1.528) 3.158 10.292 ( -0.111 -0.111 -7.372) 7.374 10.482 ( 0.484 0.484 -0.879) 1.114 10.561 ( 4.239 4.239 3.967) 7.189 10.926 ( -2.709 -2.709 -0.420) 3.854 11.851 ( -2.251 -2.251 13.905) 14.265 12.020 ( -7.176 -7.176 10.733) 14.770 12.403 ( 3.329 3.329 -2.530) 5.345 12.640 ( -5.330 -5.330 -12.565) 14.652 16.872 ( -0.405 -0.405 0.627) 0.850 17.005 ( 4.881 4.881 0.139) 6.904 17.034 ( -4.339 -4.339 -0.145) 6.138 17.054 ( 0.798 0.798 -0.528) 1.246 17.059 ( 0.616 0.616 1.060) 1.372 17.310 ( 1.336 1.336 -2.239) 2.930 17.326 ( -0.229 -0.229 -1.006) 1.056 17.405 ( -2.735 -2.735 -1.948) 4.330 17.636 ( -1.624 -1.624 0.883) 2.460 17.847 ( -5.121 -5.121 1.563) 7.408 18.195 ( -4.710 -4.710 3.417) 7.486 18.287 ( -6.953 -6.953 -4.713) 10.904 ======================= Grid point 291 (62/63) ======================= q-point: ( 0.45 0.36 0.40) 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 3.39e-05 3.39e-05 Number of triplets: 303 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.238 ( 5.615 1.784 7.490) 9.529 2.331 ( -3.555 1.020 3.041) 4.788 2.451 ( 4.374 0.447 -6.829) 8.122 2.510 ( -0.653 2.117 -4.737) 5.230 2.707 ( 4.537 -0.184 1.350) 4.737 2.797 ( -3.483 -0.532 2.385) 4.255 3.441 ( 0.021 -4.492 0.737) 4.552 3.490 ( -4.601 -5.136 1.585) 7.076 3.791 ( 5.069 9.364 0.234) 10.650 3.828 ( 1.702 9.224 -0.091) 9.380 4.674 ( -2.581 -5.150 0.448) 5.778 4.689 ( -4.209 -5.727 -0.610) 7.134 4.962 ( 0.414 -5.316 2.780) 6.013 4.999 ( -3.063 -6.162 2.043) 7.178 6.188 ( 2.838 -5.873 -2.368) 6.940 6.267 ( -4.220 -6.125 -2.807) 7.950 6.672 ( 0.151 0.874 0.417) 0.980 6.704 ( -2.446 2.456 -0.222) 3.474 6.898 ( 12.500 6.731 -1.660) 14.294 7.164 ( -13.640 8.177 -1.220) 15.949 7.456 ( -0.662 -2.624 2.217) 3.498 7.462 ( -1.266 -2.778 2.658) 4.048 7.611 ( 5.212 -7.943 -1.136) 9.568 7.688 ( -2.323 -3.877 -3.583) 5.768 8.024 ( 3.644 -1.672 -5.435) 6.753 8.085 ( -2.071 -1.402 -4.044) 4.755 8.476 ( 7.138 3.564 2.330) 8.311 8.614 ( -6.342 -0.452 1.816) 6.612 8.938 ( 0.908 2.283 3.909) 4.617 8.983 ( -2.860 1.400 0.742) 3.270 9.248 ( 1.474 2.344 -3.624) 4.561 9.260 ( 0.531 1.258 -4.340) 4.549 10.108 ( 5.273 8.895 6.965) 12.468 10.201 ( -4.083 2.889 2.358) 5.530 10.325 ( 2.953 -2.424 -4.551) 5.942 10.400 ( -4.607 3.703 -0.776) 5.961 10.728 ( 8.174 -4.155 1.840) 9.352 10.855 ( -4.837 -3.731 0.363) 6.119 11.841 ( 1.464 -7.206 12.035) 14.103 11.904 ( -4.709 -8.768 11.207) 14.988 12.471 ( 3.612 3.973 -5.653) 7.797 12.547 ( -4.224 0.859 -9.016) 9.994 16.887 ( 1.914 -3.039 0.553) 3.633 16.945 ( -3.889 -4.659 0.255) 6.075 17.057 ( 0.919 1.193 1.239) 1.950 17.065 ( 0.025 0.948 0.970) 1.357 17.143 ( 6.618 5.531 -1.149) 8.701 17.266 ( -5.149 5.429 -1.235) 7.584 17.335 ( 0.988 -1.061 -1.782) 2.297 17.364 ( -1.802 -2.058 -2.641) 3.802 17.653 ( 3.349 -4.516 1.060) 5.721 17.743 ( -5.287 -4.876 1.439) 7.335 18.140 ( -0.550 -6.780 0.934) 6.866 18.176 ( -4.014 -7.542 -2.046) 8.785 ======================= Grid point 302 (63/63) ======================= q-point: ( 0.45 0.45 0.40) 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 3.39e-05 3.39e-05 Number of triplets: 168 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.266 ( 1.492 1.492 7.909) 8.186 2.308 ( -2.547 -2.547 6.717) 7.622 2.473 ( 1.908 1.908 -9.001) 9.397 2.508 ( -1.348 -1.348 -7.890) 8.117 2.758 ( 3.526 3.526 2.157) 5.433 2.799 ( -0.355 -0.355 2.373) 2.426 3.370 ( -1.580 -1.580 1.339) 2.605 3.395 ( -3.730 -3.730 1.681) 5.537 3.935 ( 4.289 4.289 0.065) 6.066 3.950 ( 2.751 2.751 -0.052) 3.892 4.593 ( -2.228 -2.228 0.240) 3.160 4.599 ( -2.725 -2.725 -0.212) 3.860 4.906 ( -0.822 -0.822 1.989) 2.304 4.920 ( -2.200 -2.200 1.719) 3.554 6.120 ( -0.728 -0.728 -1.580) 1.886 6.159 ( -4.324 -4.324 -1.701) 6.347 6.694 ( 1.242 1.242 0.137) 1.762 6.715 ( -0.669 -0.669 0.034) 0.946 7.100 ( 12.530 12.530 -1.545) 17.788 7.301 ( -0.939 -0.939 0.461) 1.406 7.418 ( -1.122 -1.122 1.787) 2.389 7.422 ( -1.017 -1.017 1.701) 2.227 7.451 ( -1.717 -1.717 -1.890) 3.077 7.578 ( -7.503 -7.503 -2.083) 10.814 8.011 ( 0.529 0.529 -5.911) 5.958 8.043 ( -2.430 -2.430 -5.670) 6.630 8.560 ( 4.205 4.205 1.921) 6.250 8.609 ( -0.630 -0.630 1.286) 1.564 8.949 ( 0.034 0.034 5.849) 5.849 8.971 ( -1.824 -1.824 4.371) 5.075 9.286 ( 1.187 1.187 -5.534) 5.783 9.288 ( 0.965 0.965 -6.554) 6.695 10.178 ( -0.185 -0.185 1.573) 1.594 10.186 ( -1.418 -1.418 -0.021) 2.006 10.386 ( 6.950 6.950 -0.533) 9.844 10.482 ( -0.178 -0.178 -0.660) 0.706 10.685 ( 1.782 1.782 4.573) 5.221 10.772 ( -4.923 -4.923 2.281) 7.326 11.746 ( -1.907 -1.907 8.290) 8.718 11.772 ( -4.338 -4.338 8.157) 10.207 12.536 ( 2.355 2.355 -4.507) 5.604 12.559 ( -0.080 -0.080 -5.598) 5.599 16.853 ( -0.385 -0.385 0.769) 0.942 16.873 ( -2.452 -2.452 0.635) 3.525 17.075 ( 0.650 0.650 1.071) 1.411 17.079 ( 0.311 0.311 1.079) 1.165 17.264 ( 5.996 5.996 -0.762) 8.514 17.322 ( -0.339 -0.339 -1.652) 1.721 17.330 ( -0.629 -0.629 -2.189) 2.363 17.346 ( 0.464 0.464 -2.250) 2.344 17.582 ( -0.920 -0.920 0.979) 1.628 17.640 ( -5.230 -5.230 1.049) 7.470 18.050 ( -2.048 -2.048 0.328) 2.915 18.064 ( -3.405 -3.405 -0.697) 4.865 =================== 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 3/32670 10.0 874.786 874.786 855.109 -0.000 -0.000 0.000 3/32670 20.0 252.444 252.444 260.109 -0.000 -0.000 0.000 3/32670 30.0 145.627 145.627 148.573 -0.000 0.000 0.000 3/32670 40.0 94.490 94.490 94.356 -0.000 0.000 0.000 3/32670 50.0 63.672 63.672 61.847 -0.000 0.000 0.000 3/32670 60.0 44.179 44.179 41.533 -0.000 0.000 0.000 3/32670 70.0 31.807 31.807 28.892 -0.000 0.000 0.000 3/32670 80.0 23.864 23.864 20.976 -0.000 0.000 0.000 3/32670 90.0 18.625 18.625 15.894 -0.000 0.000 0.000 3/32670 100.0 15.046 15.046 12.514 -0.000 0.000 0.000 3/32670 110.0 12.514 12.514 10.182 -0.000 0.000 0.000 3/32670 120.0 10.659 10.659 8.515 -0.000 0.000 0.000 3/32670 130.0 9.260 9.260 7.283 -0.000 0.000 0.000 3/32670 140.0 8.176 8.176 6.347 -0.000 0.000 0.000 3/32670 150.0 7.316 7.316 5.617 -0.000 0.000 0.000 3/32670 160.0 6.620 6.620 5.036 -0.000 0.000 0.000 3/32670 170.0 6.047 6.047 4.563 -0.000 0.000 0.000 3/32670 180.0 5.567 5.567 4.173 -0.000 0.000 0.000 3/32670 190.0 5.160 5.160 3.845 -0.000 0.000 0.000 3/32670 200.0 4.811 4.811 3.567 -0.000 0.000 0.000 3/32670 210.0 4.508 4.508 3.328 -0.000 0.000 0.000 3/32670 220.0 4.243 4.243 3.120 -0.000 0.000 0.000 3/32670 230.0 4.009 4.009 2.938 -0.000 0.000 0.000 3/32670 240.0 3.800 3.800 2.777 -0.000 0.000 0.000 3/32670 250.0 3.614 3.614 2.633 -0.000 0.000 0.000 3/32670 260.0 3.445 3.445 2.505 -0.000 0.000 0.000 3/32670 270.0 3.293 3.293 2.389 -0.000 0.000 0.000 3/32670 280.0 3.154 3.154 2.284 -0.000 0.000 0.000 3/32670 290.0 3.027 3.027 2.188 -0.000 0.000 0.000 3/32670 300.0 2.911 2.911 2.100 -0.000 0.000 0.000 3/32670 310.0 2.803 2.803 2.020 -0.000 0.000 0.000 3/32670 320.0 2.704 2.704 1.946 -0.000 0.000 0.000 3/32670 330.0 2.612 2.612 1.877 -0.000 0.000 0.000 3/32670 340.0 2.526 2.526 1.813 -0.000 0.000 0.000 3/32670 350.0 2.446 2.446 1.754 -0.000 0.000 0.000 3/32670 360.0 2.371 2.371 1.698 -0.000 0.000 0.000 3/32670 370.0 2.300 2.300 1.647 -0.000 0.000 0.000 3/32670 380.0 2.234 2.234 1.598 -0.000 0.000 0.000 3/32670 390.0 2.172 2.172 1.552 -0.000 0.000 0.000 3/32670 400.0 2.113 2.113 1.509 -0.000 0.000 0.000 3/32670 410.0 2.058 2.058 1.469 -0.000 0.000 0.000 3/32670 420.0 2.005 2.005 1.430 -0.000 0.000 0.000 3/32670 430.0 1.955 1.955 1.394 -0.000 0.000 0.000 3/32670 440.0 1.908 1.908 1.359 -0.000 0.000 0.000 3/32670 450.0 1.862 1.862 1.326 -0.000 0.000 0.000 3/32670 460.0 1.820 1.820 1.295 -0.000 0.000 0.000 3/32670 470.0 1.779 1.779 1.266 -0.000 0.000 0.000 3/32670 480.0 1.739 1.739 1.237 -0.000 0.000 0.000 3/32670 490.0 1.702 1.702 1.210 -0.000 0.000 0.000 3/32670 500.0 1.666 1.666 1.184 -0.000 0.000 0.000 3/32670 510.0 1.632 1.632 1.160 -0.000 0.000 0.000 3/32670 520.0 1.599 1.599 1.136 -0.000 0.000 0.000 3/32670 530.0 1.568 1.568 1.113 -0.000 0.000 0.000 3/32670 540.0 1.537 1.537 1.091 -0.000 0.000 0.000 3/32670 550.0 1.508 1.508 1.070 -0.000 0.000 0.000 3/32670 560.0 1.480 1.480 1.050 -0.000 0.000 0.000 3/32670 570.0 1.453 1.453 1.031 -0.000 0.000 0.000 3/32670 580.0 1.427 1.427 1.012 -0.000 0.000 0.000 3/32670 590.0 1.402 1.402 0.994 -0.000 0.000 0.000 3/32670 600.0 1.378 1.378 0.977 -0.000 0.000 0.000 3/32670 610.0 1.355 1.355 0.960 -0.000 0.000 0.000 3/32670 620.0 1.332 1.332 0.944 -0.000 0.000 0.000 3/32670 630.0 1.311 1.311 0.928 -0.000 0.000 0.000 3/32670 640.0 1.289 1.289 0.913 -0.000 0.000 0.000 3/32670 650.0 1.269 1.269 0.899 -0.000 0.000 0.000 3/32670 660.0 1.249 1.249 0.885 -0.000 0.000 0.000 3/32670 670.0 1.230 1.230 0.871 -0.000 0.000 0.000 3/32670 680.0 1.212 1.212 0.858 -0.000 0.000 0.000 3/32670 690.0 1.194 1.194 0.845 -0.000 0.000 0.000 3/32670 700.0 1.176 1.176 0.832 -0.000 0.000 0.000 3/32670 710.0 1.159 1.159 0.820 -0.000 0.000 0.000 3/32670 720.0 1.143 1.143 0.808 -0.000 0.000 0.000 3/32670 730.0 1.127 1.127 0.797 -0.000 0.000 0.000 3/32670 740.0 1.111 1.111 0.786 -0.000 0.000 0.000 3/32670 750.0 1.096 1.096 0.775 -0.000 0.000 0.000 3/32670 760.0 1.081 1.081 0.765 -0.000 0.000 0.000 3/32670 770.0 1.067 1.067 0.755 -0.000 0.000 0.000 3/32670 780.0 1.053 1.053 0.745 -0.000 0.000 0.000 3/32670 790.0 1.039 1.039 0.735 -0.000 0.000 0.000 3/32670 800.0 1.026 1.026 0.725 -0.000 0.000 0.000 3/32670 810.0 1.013 1.013 0.716 -0.000 0.000 0.000 3/32670 820.0 1.001 1.001 0.707 -0.000 0.000 0.000 3/32670 830.0 0.988 0.988 0.699 -0.000 0.000 0.000 3/32670 840.0 0.977 0.977 0.690 -0.000 0.000 0.000 3/32670 850.0 0.965 0.965 0.682 -0.000 0.000 0.000 3/32670 860.0 0.953 0.953 0.674 -0.000 0.000 0.000 3/32670 870.0 0.942 0.942 0.666 -0.000 0.000 0.000 3/32670 880.0 0.931 0.931 0.658 -0.000 0.000 0.000 3/32670 890.0 0.921 0.921 0.651 -0.000 0.000 0.000 3/32670 900.0 0.910 0.910 0.643 -0.000 0.000 0.000 3/32670 910.0 0.900 0.900 0.636 -0.000 0.000 0.000 3/32670 920.0 0.890 0.890 0.629 -0.000 0.000 0.000 3/32670 930.0 0.881 0.881 0.622 -0.000 0.000 0.000 3/32670 940.0 0.871 0.871 0.615 -0.000 0.000 0.000 3/32670 950.0 0.862 0.862 0.609 -0.000 0.000 0.000 3/32670 960.0 0.853 0.853 0.602 -0.000 0.000 0.000 3/32670 970.0 0.844 0.844 0.596 -0.000 0.000 0.000 3/32670 980.0 0.835 0.835 0.590 -0.000 0.000 0.000 3/32670 990.0 0.827 0.827 0.584 -0.000 0.000 0.000 3/32670 1000.0 0.818 0.818 0.578 -0.000 0.000 0.000 3/32670 Thermal conductivity related properties were written into "kappa-m11115.hdf5". Summary of calculation was written in "phono3py.yaml". -------------------------[time 2026-01-08 00:24:10]------------------------- _ ___ _ __ __| | / _ \ '_ \ / _` | | __/ | | | (_| | \___|_| |_|\__,_|