----------------------------- ------- calculate fc2 ------- ----------------------------- _ _ __ | |__ ___ _ __ ___ _ __ _ _ | '_ \| '_ \ / _ \| '_ \ / _ \ | '_ \| | | | | |_) | | | | (_) | | | | (_) || |_) | |_| | | .__/|_| |_|\___/|_| |_|\___(_) .__/ \__, | |_| |_| |___/ 2.47.1 -------------------------[time 2026-01-08 08:27:04]------------------------- 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: [1 1 2] Primitive matrix: [-0.5 0.5 0.5] [ 0.5 -0.5 0.5] [ 0.5 0.5 -0.5] Spacegroup: I4/mcm (140) Number of symmetry operations in supercell: 64 ------------------------------ primitive cell ------------------------------ Lattice vectors: a -5.654965745000000 5.654965745000000 3.150005160000000 b 5.654965745000000 -5.654965745000000 3.150005160000000 c 5.654965745000000 5.654965745000000 -3.150005160000000 Atomic positions (fractional): *1 F 0.39480354471308 0.63374589494896 0.02854943966204 18.998 2 F 0.60519645528692 0.36625410505104 0.97145056033796 18.998 3 F 0.63374589494896 0.60519645528692 0.23894235023587 18.998 4 F 0.36625410505104 0.39480354471308 0.76105764976413 18.998 5 F 0.10519645528692 0.13374589494896 0.23894235023587 18.998 6 F 0.13374589494896 0.89480354471308 0.02854943966204 18.998 *7 F 0.00000000000000 0.50000000000000 0.50000000000000 18.998 8 F 0.50000000000000 0.00000000000000 0.50000000000000 18.998 *9 F 0.00000000000000 0.00000000000000 0.50000000000000 18.998 10 F 0.00000000000000 0.50000000000000 0.00000000000000 18.998 11 F 0.50000000000000 0.00000000000000 0.00000000000000 18.998 12 F 0.50000000000000 0.50000000000000 0.50000000000000 18.998 *13 F 0.55838245479762 0.25000000000000 0.30838245479762 18.998 14 F 0.25000000000000 0.94161754520238 0.69161754520238 18.998 15 F 0.25000000000000 0.55838245479762 0.30838245479762 18.998 16 F 0.94161754520238 0.25000000000000 0.69161754520238 18.998 17 F 0.44161754520238 0.75000000000000 0.69161754520238 18.998 18 F 0.75000000000000 0.05838245479762 0.30838245479762 18.998 19 F 0.75000000000000 0.44161754520238 0.69161754520238 18.998 20 F 0.05838245479762 0.75000000000000 0.30838245479762 18.998 21 F 0.89480354471308 0.86625410505104 0.76105764976413 18.998 22 F 0.86625410505104 0.10519645528692 0.97145056033796 18.998 *23 Au 0.50000000000000 0.50000000000000 0.00000000000000 196.967 24 Au 0.00000000000000 0.00000000000000 0.00000000000000 196.967 *25 Th 0.14394356722014 0.35605643277986 0.50000000000000 232.038 26 Th 0.35605643277986 0.85605643277986 0.21211286555972 232.038 27 Th 0.64394356722014 0.14394356722014 0.78788713444028 232.038 28 Th 0.85605643277986 0.64394356722014 0.50000000000000 232.038 -------------------------------- unit cell --------------------------------- Lattice vectors: a 11.309931490000000 0.000000000000000 0.000000000000000 b 0.000000000000000 11.309931490000000 0.000000000000000 c 0.000000000000000 0.000000000000000 6.300010320000000 Atomic positions (fractional): *1 F 0.13374589494896 0.89480354471308 0.50000000000000 18.998 > 1 2 F 0.86625410505104 0.10519645528692 0.50000000000000 18.998 > 2 3 F 0.60519645528692 0.63374589494896 0.00000000000000 18.998 > 3 4 F 0.39480354471308 0.36625410505104 0.00000000000000 18.998 > 4 5 F 0.13374589494896 0.10519645528692 0.00000000000000 18.998 > 5 6 F 0.39480354471308 0.63374589494896 0.50000000000000 18.998 > 6 *7 F 0.50000000000000 0.00000000000000 0.00000000000000 18.998 > 7 8 F 0.50000000000000 0.00000000000000 0.50000000000000 18.998 > 8 *9 F 0.25000000000000 0.25000000000000 0.75000000000000 18.998 > 9 10 F 0.25000000000000 0.75000000000000 0.25000000000000 18.998 > 10 11 F 0.25000000000000 0.75000000000000 0.75000000000000 18.998 > 11 12 F 0.25000000000000 0.25000000000000 0.25000000000000 18.998 > 12 *13 F 0.50000000000000 0.80838245479762 0.75000000000000 18.998 > 13 14 F 0.69161754520238 0.00000000000000 0.25000000000000 18.998 > 14 15 F 0.30838245479762 0.00000000000000 0.25000000000000 18.998 > 15 16 F 0.50000000000000 0.19161754520238 0.75000000000000 18.998 > 16 17 F 0.50000000000000 0.19161754520238 0.25000000000000 18.998 > 17 18 F 0.30838245479762 0.00000000000000 0.75000000000000 18.998 > 18 19 F 0.69161754520238 0.00000000000000 0.75000000000000 18.998 > 19 20 F 0.50000000000000 0.80838245479762 0.25000000000000 18.998 > 20 21 F 0.86625410505104 0.89480354471308 0.00000000000000 18.998 > 21 22 F 0.60519645528692 0.36625410505104 0.50000000000000 18.998 > 22 23 F 0.63374589494896 0.39480354471308 0.00000000000000 18.998 > 1 24 F 0.36625410505104 0.60519645528692 0.00000000000000 18.998 > 2 25 F 0.10519645528692 0.13374589494896 0.50000000000000 18.998 > 3 26 F 0.89480354471308 0.86625410505104 0.50000000000000 18.998 > 4 27 F 0.63374589494896 0.60519645528692 0.50000000000000 18.998 > 5 28 F 0.89480354471308 0.13374589494896 0.00000000000000 18.998 > 6 29 F 0.00000000000000 0.50000000000000 0.50000000000000 18.998 > 7 30 F 0.00000000000000 0.50000000000000 0.00000000000000 18.998 > 8 31 F 0.75000000000000 0.75000000000000 0.25000000000000 18.998 > 9 32 F 0.75000000000000 0.25000000000000 0.75000000000000 18.998 > 10 33 F 0.75000000000000 0.25000000000000 0.25000000000000 18.998 > 11 34 F 0.75000000000000 0.75000000000000 0.75000000000000 18.998 > 12 35 F 0.00000000000000 0.30838245479762 0.25000000000000 18.998 > 13 36 F 0.19161754520238 0.50000000000000 0.75000000000000 18.998 > 14 37 F 0.80838245479762 0.50000000000000 0.75000000000000 18.998 > 15 38 F 0.00000000000000 0.69161754520238 0.25000000000000 18.998 > 16 39 F 0.00000000000000 0.69161754520238 0.75000000000000 18.998 > 17 40 F 0.80838245479762 0.50000000000000 0.25000000000000 18.998 > 18 41 F 0.19161754520238 0.50000000000000 0.25000000000000 18.998 > 19 42 F 0.00000000000000 0.30838245479762 0.75000000000000 18.998 > 20 43 F 0.36625410505104 0.39480354471308 0.50000000000000 18.998 > 21 44 F 0.10519645528692 0.86625410505104 0.00000000000000 18.998 > 22 *45 Au 0.00000000000000 0.00000000000000 0.50000000000000 196.967 > 23 46 Au 0.00000000000000 0.00000000000000 0.00000000000000 196.967 > 24 47 Au 0.50000000000000 0.50000000000000 0.00000000000000 196.967 > 23 48 Au 0.50000000000000 0.50000000000000 0.50000000000000 196.967 > 24 *49 Th 0.35605643277986 0.14394356722014 0.00000000000000 232.038 > 25 50 Th 0.35605643277986 0.85605643277986 0.50000000000000 232.038 > 26 51 Th 0.64394356722014 0.14394356722014 0.50000000000000 232.038 > 27 52 Th 0.64394356722014 0.85605643277986 0.00000000000000 232.038 > 28 53 Th 0.85605643277986 0.64394356722014 0.50000000000000 232.038 > 25 54 Th 0.85605643277986 0.35605643277986 0.00000000000000 232.038 > 26 55 Th 0.14394356722014 0.64394356722014 0.00000000000000 232.038 > 27 56 Th 0.14394356722014 0.35605643277986 0.50000000000000 232.038 > 28 -------------------------------- super cell -------------------------------- Lattice vectors: a 11.309931490000000 0.000000000000000 0.000000000000000 b 0.000000000000000 11.309931490000000 0.000000000000000 c 0.000000000000000 0.000000000000000 12.600020640000000 Atomic positions (fractional): *1 F 0.13374589494896 0.89480354471308 0.25000000000000 18.998 > 1 2 F 0.13374589494896 0.89480354471308 0.75000000000000 18.998 > 1 3 F 0.86625410505104 0.10519645528692 0.25000000000000 18.998 > 2 4 F 0.86625410505104 0.10519645528692 0.75000000000000 18.998 > 2 5 F 0.60519645528692 0.63374589494896 0.00000000000000 18.998 > 3 6 F 0.60519645528692 0.63374589494896 0.50000000000000 18.998 > 3 7 F 0.39480354471308 0.36625410505104 0.00000000000000 18.998 > 4 8 F 0.39480354471308 0.36625410505104 0.50000000000000 18.998 > 4 9 F 0.13374589494896 0.10519645528692 0.00000000000000 18.998 > 5 10 F 0.13374589494896 0.10519645528692 0.50000000000000 18.998 > 5 11 F 0.39480354471308 0.63374589494896 0.25000000000000 18.998 > 6 12 F 0.39480354471308 0.63374589494896 0.75000000000000 18.998 > 6 *13 F 0.50000000000000 0.00000000000000 0.00000000000000 18.998 > 7 14 F 0.50000000000000 0.00000000000000 0.50000000000000 18.998 > 7 15 F 0.50000000000000 0.00000000000000 0.25000000000000 18.998 > 8 16 F 0.50000000000000 0.00000000000000 0.75000000000000 18.998 > 8 *17 F 0.25000000000000 0.25000000000000 0.37500000000000 18.998 > 9 18 F 0.25000000000000 0.25000000000000 0.87500000000000 18.998 > 9 19 F 0.25000000000000 0.75000000000000 0.12500000000000 18.998 > 10 20 F 0.25000000000000 0.75000000000000 0.62500000000000 18.998 > 10 21 F 0.25000000000000 0.75000000000000 0.37500000000000 18.998 > 11 22 F 0.25000000000000 0.75000000000000 0.87500000000000 18.998 > 11 23 F 0.25000000000000 0.25000000000000 0.12500000000000 18.998 > 12 24 F 0.25000000000000 0.25000000000000 0.62500000000000 18.998 > 12 *25 F 0.50000000000000 0.80838245479762 0.37500000000000 18.998 > 13 26 F 0.50000000000000 0.80838245479762 0.87500000000000 18.998 > 13 27 F 0.69161754520238 0.00000000000000 0.12500000000000 18.998 > 14 28 F 0.69161754520238 0.00000000000000 0.62500000000000 18.998 > 14 29 F 0.30838245479762 0.00000000000000 0.12500000000000 18.998 > 15 30 F 0.30838245479762 0.00000000000000 0.62500000000000 18.998 > 15 31 F 0.50000000000000 0.19161754520238 0.37500000000000 18.998 > 16 32 F 0.50000000000000 0.19161754520238 0.87500000000000 18.998 > 16 33 F 0.50000000000000 0.19161754520238 0.12500000000000 18.998 > 17 34 F 0.50000000000000 0.19161754520238 0.62500000000000 18.998 > 17 35 F 0.30838245479762 0.00000000000000 0.37500000000000 18.998 > 18 36 F 0.30838245479762 0.00000000000000 0.87500000000000 18.998 > 18 37 F 0.69161754520238 0.00000000000000 0.37500000000000 18.998 > 19 38 F 0.69161754520238 0.00000000000000 0.87500000000000 18.998 > 19 39 F 0.50000000000000 0.80838245479762 0.12500000000000 18.998 > 20 40 F 0.50000000000000 0.80838245479762 0.62500000000000 18.998 > 20 41 F 0.86625410505104 0.89480354471308 0.00000000000000 18.998 > 21 42 F 0.86625410505104 0.89480354471308 0.50000000000000 18.998 > 21 43 F 0.60519645528692 0.36625410505104 0.25000000000000 18.998 > 22 44 F 0.60519645528692 0.36625410505104 0.75000000000000 18.998 > 22 45 F 0.63374589494896 0.39480354471308 0.00000000000000 18.998 > 1 46 F 0.63374589494896 0.39480354471308 0.50000000000000 18.998 > 1 47 F 0.36625410505104 0.60519645528692 0.00000000000000 18.998 > 2 48 F 0.36625410505104 0.60519645528692 0.50000000000000 18.998 > 2 49 F 0.10519645528692 0.13374589494896 0.25000000000000 18.998 > 3 50 F 0.10519645528692 0.13374589494896 0.75000000000000 18.998 > 3 51 F 0.89480354471308 0.86625410505104 0.25000000000000 18.998 > 4 52 F 0.89480354471308 0.86625410505104 0.75000000000000 18.998 > 4 53 F 0.63374589494896 0.60519645528692 0.25000000000000 18.998 > 5 54 F 0.63374589494896 0.60519645528692 0.75000000000000 18.998 > 5 55 F 0.89480354471308 0.13374589494896 0.00000000000000 18.998 > 6 56 F 0.89480354471308 0.13374589494896 0.50000000000000 18.998 > 6 57 F 0.00000000000000 0.50000000000000 0.25000000000000 18.998 > 7 58 F 0.00000000000000 0.50000000000000 0.75000000000000 18.998 > 7 59 F 0.00000000000000 0.50000000000000 0.00000000000000 18.998 > 8 60 F 0.00000000000000 0.50000000000000 0.50000000000000 18.998 > 8 61 F 0.75000000000000 0.75000000000000 0.12500000000000 18.998 > 9 62 F 0.75000000000000 0.75000000000000 0.62500000000000 18.998 > 9 63 F 0.75000000000000 0.25000000000000 0.37500000000000 18.998 > 10 64 F 0.75000000000000 0.25000000000000 0.87500000000000 18.998 > 10 65 F 0.75000000000000 0.25000000000000 0.12500000000000 18.998 > 11 66 F 0.75000000000000 0.25000000000000 0.62500000000000 18.998 > 11 67 F 0.75000000000000 0.75000000000000 0.37500000000000 18.998 > 12 68 F 0.75000000000000 0.75000000000000 0.87500000000000 18.998 > 12 69 F 0.00000000000000 0.30838245479762 0.12500000000000 18.998 > 13 70 F 0.00000000000000 0.30838245479762 0.62500000000000 18.998 > 13 71 F 0.19161754520238 0.50000000000000 0.37500000000000 18.998 > 14 72 F 0.19161754520238 0.50000000000000 0.87500000000000 18.998 > 14 73 F 0.80838245479762 0.50000000000000 0.37500000000000 18.998 > 15 74 F 0.80838245479762 0.50000000000000 0.87500000000000 18.998 > 15 75 F 0.00000000000000 0.69161754520238 0.12500000000000 18.998 > 16 76 F 0.00000000000000 0.69161754520238 0.62500000000000 18.998 > 16 77 F 0.00000000000000 0.69161754520238 0.37500000000000 18.998 > 17 78 F 0.00000000000000 0.69161754520238 0.87500000000000 18.998 > 17 79 F 0.80838245479762 0.50000000000000 0.12500000000000 18.998 > 18 80 F 0.80838245479762 0.50000000000000 0.62500000000000 18.998 > 18 81 F 0.19161754520238 0.50000000000000 0.12500000000000 18.998 > 19 82 F 0.19161754520238 0.50000000000000 0.62500000000000 18.998 > 19 83 F 0.00000000000000 0.30838245479762 0.37500000000000 18.998 > 20 84 F 0.00000000000000 0.30838245479762 0.87500000000000 18.998 > 20 85 F 0.36625410505104 0.39480354471308 0.25000000000000 18.998 > 21 86 F 0.36625410505104 0.39480354471308 0.75000000000000 18.998 > 21 87 F 0.10519645528692 0.86625410505104 0.00000000000000 18.998 > 22 88 F 0.10519645528692 0.86625410505104 0.50000000000000 18.998 > 22 *89 Au 0.00000000000000 0.00000000000000 0.25000000000000 196.967 > 23 90 Au 0.00000000000000 0.00000000000000 0.75000000000000 196.967 > 23 91 Au 0.00000000000000 0.00000000000000 0.00000000000000 196.967 > 24 92 Au 0.00000000000000 0.00000000000000 0.50000000000000 196.967 > 24 93 Au 0.50000000000000 0.50000000000000 0.00000000000000 196.967 > 23 94 Au 0.50000000000000 0.50000000000000 0.50000000000000 196.967 > 23 95 Au 0.50000000000000 0.50000000000000 0.25000000000000 196.967 > 24 96 Au 0.50000000000000 0.50000000000000 0.75000000000000 196.967 > 24 *97 Th 0.35605643277986 0.14394356722014 0.00000000000000 232.038 > 25 98 Th 0.35605643277986 0.14394356722014 0.50000000000000 232.038 > 25 99 Th 0.35605643277986 0.85605643277986 0.25000000000000 232.038 > 26 100 Th 0.35605643277986 0.85605643277986 0.75000000000000 232.038 > 26 101 Th 0.64394356722014 0.14394356722014 0.25000000000000 232.038 > 27 102 Th 0.64394356722014 0.14394356722014 0.75000000000000 232.038 > 27 103 Th 0.64394356722014 0.85605643277986 0.00000000000000 232.038 > 28 104 Th 0.64394356722014 0.85605643277986 0.50000000000000 232.038 > 28 105 Th 0.85605643277986 0.64394356722014 0.25000000000000 232.038 > 25 106 Th 0.85605643277986 0.64394356722014 0.75000000000000 232.038 > 25 107 Th 0.85605643277986 0.35605643277986 0.00000000000000 232.038 > 26 108 Th 0.85605643277986 0.35605643277986 0.50000000000000 232.038 > 26 109 Th 0.14394356722014 0.64394356722014 0.00000000000000 232.038 > 27 110 Th 0.14394356722014 0.64394356722014 0.50000000000000 232.038 > 27 111 Th 0.14394356722014 0.35605643277986 0.25000000000000 232.038 > 28 112 Th 0.14394356722014 0.35605643277986 0.75000000000000 232.038 > 28 ---------------------------------------------------------------------------- NAC parameters were read from "phonopy_mlp_eval_fc2_dataset.yaml.xz". --------------------------- Dielectric constant ---------------------------- 3.1056499 0.0000000 0.0000000 0.0000000 3.1056499 0.0000000 0.0000000 0.0000000 2.8540432 -------------------------- Born effective charges -------------------------- 1 F -1.8041984 0.6694655 0.0000000 0.7704563 -0.6887800 0.0000000 0.0000000 0.0000000 -0.3705647 2 F -1.8041984 0.6694655 0.0000000 0.7704563 -0.6887800 0.0000000 0.0000000 0.0000000 -0.3705647 3 F -0.6887800 -0.7704563 0.0000000 -0.6694655 -1.8041984 0.0000000 0.0000000 0.0000000 -0.3705647 4 F -0.6887800 -0.7704563 0.0000000 -0.6694655 -1.8041984 0.0000000 0.0000000 0.0000000 -0.3705647 5 F -1.8041984 -0.6694655 0.0000000 -0.7704563 -0.6887800 0.0000000 0.0000000 0.0000000 -0.3705647 6 F -0.6887800 0.7704563 0.0000000 0.6694655 -1.8041984 0.0000000 0.0000000 0.0000000 -0.3705647 7 F -1.7410384 1.1395339 0.0000000 1.1395339 -1.7410384 0.0000000 0.0000000 0.0000000 -0.7057268 8 F -1.7410384 -1.1395339 0.0000000 -1.1395339 -1.7410384 0.0000000 0.0000000 0.0000000 -0.7057268 9 F -1.4689927 0.5457906 -0.9171812 0.5457906 -1.4689927 0.9171812 -0.8828938 0.8828938 -1.7906688 10 F -1.4689927 -0.5457906 -0.9171812 -0.5457906 -1.4689927 -0.9171812 -0.8828938 -0.8828938 -1.7906688 11 F -1.4689927 -0.5457906 0.9171812 -0.5457906 -1.4689927 0.9171812 0.8828938 0.8828938 -1.7906688 12 F -1.4689927 0.5457906 0.9171812 0.5457906 -1.4689927 -0.9171812 0.8828938 -0.8828938 -1.7906688 13 F -1.6997813 -0.0000000 -1.0885123 0.0000000 -0.8300800 0.0000000 -1.1411037 0.0000000 -1.6983486 14 F -0.8300800 -0.0000000 0.0000000 0.0000000 -1.6997813 -1.0885123 0.0000000 -1.1411037 -1.6983486 15 F -0.8300800 -0.0000000 0.0000000 0.0000000 -1.6997813 1.0885123 0.0000000 1.1411037 -1.6983486 16 F -1.6997813 -0.0000000 1.0885123 0.0000000 -0.8300800 0.0000000 1.1411037 0.0000000 -1.6983486 17 F -1.6997813 -0.0000000 -1.0885123 0.0000000 -0.8300800 0.0000000 -1.1411037 0.0000000 -1.6983486 18 F -0.8300800 -0.0000000 0.0000000 0.0000000 -1.6997813 -1.0885123 0.0000000 -1.1411037 -1.6983486 19 F -0.8300800 -0.0000000 0.0000000 0.0000000 -1.6997813 1.0885123 0.0000000 1.1411037 -1.6983486 20 F -1.6997813 -0.0000000 1.0885123 0.0000000 -0.8300800 0.0000000 1.1411037 0.0000000 -1.6983486 21 F -1.8041984 -0.6694655 0.0000000 -0.7704563 -0.6887800 0.0000000 0.0000000 0.0000000 -0.3705647 22 F -0.6887800 0.7704563 0.0000000 0.6694655 -1.8041984 0.0000000 0.0000000 0.0000000 -0.3705647 23 Au 2.6917769 -0.1859742 0.0000000 0.1859742 2.6917769 0.0000000 0.0000000 0.0000000 0.8426173 24 Au 2.6917769 0.1859742 0.0000000 -0.1859742 2.6917769 0.0000000 0.0000000 0.0000000 0.8426173 25 Th 6.0164632 -0.1077732 0.0000000 -0.1077732 6.0164632 0.0000000 0.0000000 0.0000000 5.8600502 26 Th 6.0164632 0.1077732 0.0000000 0.1077732 6.0164632 0.0000000 0.0000000 0.0000000 5.8600502 27 Th 6.0164632 0.1077732 0.0000000 0.1077732 6.0164632 0.0000000 0.0000000 0.0000000 5.8600502 28 Th 6.0164632 -0.1077732 0.0000000 -0.1077732 6.0164632 0.0000000 0.0000000 0.0000000 5.8600502 ---------------------------------------------------------------------------- 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: 336/336 Permutation basis: 18732/18732 Construct permutation basis matrix. Finding block diagonal structure in projector. Using scipy connected_components. Rank of projector: 1026 Number of blocks in projector: 1026 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: 328 Use standard eigh solver. --- Eigsh_solver_block: 2 / 4 --- Block_size: 282 Use standard eigh solver. --- Eigsh_solver_block: 3 / 4 --- Block_size: 250 Use standard eigh solver. --- Eigsh_solver_block: 4 / 4 --- Block_size: 166 Use standard eigh solver. Tree of FC basis block matrices: - (1026, 1002), data: False |-- (166, 160), data: True |-- (250, 244), data: True |-- (282, 274), data: True |-- (328, 324), data: True ----- Solver_atoms: 1 -- 112 / 112 Time (Solver_compr_matrix_reshape): 0.004 Solver_block: 100 / 240 - Time: 1.051 Solver_block: 200 / 240 - Time: 1.066 Solver_block: 240 / 240 - Time: 0.494 Solver: Calculate X.T @ X and X.T @ y (disp @ compr @ eigvecs).T @ (disp @ compr @ eigvecs): 2.639 --------------------------------- Symfc end -------------------------------- Max drift of force constants: -0.00000000 (xx) -0.00000000 (xx) Permutation basis: 336/336 Permutation basis: 18732/18732 Construct permutation basis matrix. Finding block diagonal structure in projector. Using scipy connected_components. Rank of projector: 1026 Number of blocks in projector: 1026 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: 328 Use standard eigh solver. --- Eigsh_solver_block: 2 / 4 --- Block_size: 282 Use standard eigh solver. --- Eigsh_solver_block: 3 / 4 --- Block_size: 250 Use standard eigh solver. --- Eigsh_solver_block: 4 / 4 --- Block_size: 166 Use standard eigh solver. Tree of FC basis block matrices: - (1026, 1002), data: False |-- (166, 160), data: True |-- (250, 244), data: True |-- (282, 274), data: True |-- (328, 324), data: True Max drift after symmetrization by symfc projector: -0.00000000 (xx) -0.00000000 (xx) Force constants are written into "force_constants.hdf5". ---------------------------------------------------------------------------- One of the following run modes may be specified for phonon calculations. - Mesh sampling (MESH, --mesh) - Q-points (QPOINTS, --qpoints) - Band structure (BAND, --band) - Animation (ANIME, --anime) - Modulation (MODULATION, --modulation) - Characters of Irreps (IRREPS, --irreps) - Create displacements (CREATE_DISPLACEMENTS, -d) ---------------------------------------------------------------------------- Summary of calculation was written in "phonopy.yaml". -------------------------[time 2026-01-08 08:27:17]------------------------- _ ___ _ __ __| | / _ \ '_ \ / _` | | __/ | | | (_| | \___|_| |_|\__,_| ---------------------------- ------ calculate fc3 ------- ---------------------------- _ _____ _ __ | |__ ___ _ __ ___|___ / _ __ _ _ | '_ \| '_ \ / _ \| '_ \ / _ \ |_ \| '_ \| | | | | |_) | | | | (_) | | | | (_) |__) | |_) | |_| | | .__/|_| |_|\___/|_| |_|\___/____/| .__/ \__, | |_| |_| |___/ 3.23.0 -------------------------[time 2026-01-08 08:27:18]------------------------- 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): [1 1 2] Primitive matrix: [-0.5 0.5 0.5] [ 0.5 -0.5 0.5] [ 0.5 0.5 -0.5] Spacegroup: I4/mcm (140) ------------------------------ primitive cell ------------------------------ Lattice vectors: a -5.654965745000000 5.654965745000000 3.150005160000000 b 5.654965745000000 -5.654965745000000 3.150005160000000 c 5.654965745000000 5.654965745000000 -3.150005160000000 Atomic positions (fractional): 1 F 0.39480354471308 0.63374589494896 0.02854943966204 18.998 2 F 0.60519645528692 0.36625410505104 0.97145056033796 18.998 3 F 0.63374589494896 0.60519645528692 0.23894235023587 18.998 4 F 0.36625410505104 0.39480354471308 0.76105764976413 18.998 5 F 0.10519645528692 0.13374589494896 0.23894235023587 18.998 6 F 0.13374589494896 0.89480354471308 0.02854943966204 18.998 7 F 0.00000000000000 0.50000000000000 0.50000000000000 18.998 8 F 0.50000000000000 0.00000000000000 0.50000000000000 18.998 9 F 0.00000000000000 0.00000000000000 0.50000000000000 18.998 10 F 0.00000000000000 0.50000000000000 0.00000000000000 18.998 11 F 0.50000000000000 0.00000000000000 0.00000000000000 18.998 12 F 0.50000000000000 0.50000000000000 0.50000000000000 18.998 13 F 0.55838245479762 0.25000000000000 0.30838245479762 18.998 14 F 0.25000000000000 0.94161754520238 0.69161754520238 18.998 15 F 0.25000000000000 0.55838245479762 0.30838245479762 18.998 16 F 0.94161754520238 0.25000000000000 0.69161754520238 18.998 17 F 0.44161754520238 0.75000000000000 0.69161754520238 18.998 18 F 0.75000000000000 0.05838245479762 0.30838245479762 18.998 19 F 0.75000000000000 0.44161754520238 0.69161754520238 18.998 20 F 0.05838245479762 0.75000000000000 0.30838245479762 18.998 21 F 0.89480354471308 0.86625410505104 0.76105764976413 18.998 22 F 0.86625410505104 0.10519645528692 0.97145056033796 18.998 23 Au 0.50000000000000 0.50000000000000 0.00000000000000 196.967 24 Au 0.00000000000000 0.00000000000000 0.00000000000000 196.967 25 Th 0.14394356722014 0.35605643277986 0.50000000000000 232.038 26 Th 0.35605643277986 0.85605643277986 0.21211286555972 232.038 27 Th 0.64394356722014 0.14394356722014 0.78788713444028 232.038 28 Th 0.85605643277986 0.64394356722014 0.50000000000000 232.038 -------------------------------- supercell --------------------------------- Lattice vectors: a 11.309931490000000 0.000000000000000 0.000000000000000 b 0.000000000000000 11.309931490000000 0.000000000000000 c 0.000000000000000 0.000000000000000 12.600020640000000 Atomic positions (fractional): 1 F 0.13374589494896 0.89480354471308 0.25000000000000 18.998 > 1 2 F 0.13374589494896 0.89480354471308 0.75000000000000 18.998 > 1 3 F 0.86625410505104 0.10519645528692 0.25000000000000 18.998 > 3 4 F 0.86625410505104 0.10519645528692 0.75000000000000 18.998 > 3 5 F 0.60519645528692 0.63374589494896 0.00000000000000 18.998 > 5 6 F 0.60519645528692 0.63374589494896 0.50000000000000 18.998 > 5 7 F 0.39480354471308 0.36625410505104 0.00000000000000 18.998 > 7 8 F 0.39480354471308 0.36625410505104 0.50000000000000 18.998 > 7 9 F 0.13374589494896 0.10519645528692 0.00000000000000 18.998 > 9 10 F 0.13374589494896 0.10519645528692 0.50000000000000 18.998 > 9 11 F 0.39480354471308 0.63374589494896 0.25000000000000 18.998 > 11 12 F 0.39480354471308 0.63374589494896 0.75000000000000 18.998 > 11 13 F 0.50000000000000 0.00000000000000 0.00000000000000 18.998 > 13 14 F 0.50000000000000 0.00000000000000 0.50000000000000 18.998 > 13 15 F 0.50000000000000 0.00000000000000 0.25000000000000 18.998 > 15 16 F 0.50000000000000 0.00000000000000 0.75000000000000 18.998 > 15 17 F 0.25000000000000 0.25000000000000 0.37500000000000 18.998 > 17 18 F 0.25000000000000 0.25000000000000 0.87500000000000 18.998 > 17 19 F 0.25000000000000 0.75000000000000 0.12500000000000 18.998 > 19 20 F 0.25000000000000 0.75000000000000 0.62500000000000 18.998 > 19 21 F 0.25000000000000 0.75000000000000 0.37500000000000 18.998 > 21 22 F 0.25000000000000 0.75000000000000 0.87500000000000 18.998 > 21 23 F 0.25000000000000 0.25000000000000 0.12500000000000 18.998 > 23 24 F 0.25000000000000 0.25000000000000 0.62500000000000 18.998 > 23 25 F 0.50000000000000 0.80838245479762 0.37500000000000 18.998 > 25 26 F 0.50000000000000 0.80838245479762 0.87500000000000 18.998 > 25 27 F 0.69161754520238 0.00000000000000 0.12500000000000 18.998 > 27 28 F 0.69161754520238 0.00000000000000 0.62500000000000 18.998 > 27 29 F 0.30838245479762 0.00000000000000 0.12500000000000 18.998 > 29 30 F 0.30838245479762 0.00000000000000 0.62500000000000 18.998 > 29 31 F 0.50000000000000 0.19161754520238 0.37500000000000 18.998 > 31 32 F 0.50000000000000 0.19161754520238 0.87500000000000 18.998 > 31 33 F 0.50000000000000 0.19161754520238 0.12500000000000 18.998 > 33 34 F 0.50000000000000 0.19161754520238 0.62500000000000 18.998 > 33 35 F 0.30838245479762 0.00000000000000 0.37500000000000 18.998 > 35 36 F 0.30838245479762 0.00000000000000 0.87500000000000 18.998 > 35 37 F 0.69161754520238 0.00000000000000 0.37500000000000 18.998 > 37 38 F 0.69161754520238 0.00000000000000 0.87500000000000 18.998 > 37 39 F 0.50000000000000 0.80838245479762 0.12500000000000 18.998 > 39 40 F 0.50000000000000 0.80838245479762 0.62500000000000 18.998 > 39 41 F 0.86625410505104 0.89480354471308 0.00000000000000 18.998 > 41 42 F 0.86625410505104 0.89480354471308 0.50000000000000 18.998 > 41 43 F 0.60519645528692 0.36625410505104 0.25000000000000 18.998 > 43 44 F 0.60519645528692 0.36625410505104 0.75000000000000 18.998 > 43 45 F 0.63374589494896 0.39480354471308 0.00000000000000 18.998 > 1 46 F 0.63374589494896 0.39480354471308 0.50000000000000 18.998 > 1 47 F 0.36625410505104 0.60519645528692 0.00000000000000 18.998 > 3 48 F 0.36625410505104 0.60519645528692 0.50000000000000 18.998 > 3 49 F 0.10519645528692 0.13374589494896 0.25000000000000 18.998 > 5 50 F 0.10519645528692 0.13374589494896 0.75000000000000 18.998 > 5 51 F 0.89480354471308 0.86625410505104 0.25000000000000 18.998 > 7 52 F 0.89480354471308 0.86625410505104 0.75000000000000 18.998 > 7 53 F 0.63374589494896 0.60519645528692 0.25000000000000 18.998 > 9 54 F 0.63374589494896 0.60519645528692 0.75000000000000 18.998 > 9 55 F 0.89480354471308 0.13374589494896 0.00000000000000 18.998 > 11 56 F 0.89480354471308 0.13374589494896 0.50000000000000 18.998 > 11 57 F 0.00000000000000 0.50000000000000 0.25000000000000 18.998 > 13 58 F 0.00000000000000 0.50000000000000 0.75000000000000 18.998 > 13 59 F 0.00000000000000 0.50000000000000 0.00000000000000 18.998 > 15 60 F 0.00000000000000 0.50000000000000 0.50000000000000 18.998 > 15 61 F 0.75000000000000 0.75000000000000 0.12500000000000 18.998 > 17 62 F 0.75000000000000 0.75000000000000 0.62500000000000 18.998 > 17 63 F 0.75000000000000 0.25000000000000 0.37500000000000 18.998 > 19 64 F 0.75000000000000 0.25000000000000 0.87500000000000 18.998 > 19 65 F 0.75000000000000 0.25000000000000 0.12500000000000 18.998 > 21 66 F 0.75000000000000 0.25000000000000 0.62500000000000 18.998 > 21 67 F 0.75000000000000 0.75000000000000 0.37500000000000 18.998 > 23 68 F 0.75000000000000 0.75000000000000 0.87500000000000 18.998 > 23 69 F 0.00000000000000 0.30838245479762 0.12500000000000 18.998 > 25 70 F 0.00000000000000 0.30838245479762 0.62500000000000 18.998 > 25 71 F 0.19161754520238 0.50000000000000 0.37500000000000 18.998 > 27 72 F 0.19161754520238 0.50000000000000 0.87500000000000 18.998 > 27 73 F 0.80838245479762 0.50000000000000 0.37500000000000 18.998 > 29 74 F 0.80838245479762 0.50000000000000 0.87500000000000 18.998 > 29 75 F 0.00000000000000 0.69161754520238 0.12500000000000 18.998 > 31 76 F 0.00000000000000 0.69161754520238 0.62500000000000 18.998 > 31 77 F 0.00000000000000 0.69161754520238 0.37500000000000 18.998 > 33 78 F 0.00000000000000 0.69161754520238 0.87500000000000 18.998 > 33 79 F 0.80838245479762 0.50000000000000 0.12500000000000 18.998 > 35 80 F 0.80838245479762 0.50000000000000 0.62500000000000 18.998 > 35 81 F 0.19161754520238 0.50000000000000 0.12500000000000 18.998 > 37 82 F 0.19161754520238 0.50000000000000 0.62500000000000 18.998 > 37 83 F 0.00000000000000 0.30838245479762 0.37500000000000 18.998 > 39 84 F 0.00000000000000 0.30838245479762 0.87500000000000 18.998 > 39 85 F 0.36625410505104 0.39480354471308 0.25000000000000 18.998 > 41 86 F 0.36625410505104 0.39480354471308 0.75000000000000 18.998 > 41 87 F 0.10519645528692 0.86625410505104 0.00000000000000 18.998 > 43 88 F 0.10519645528692 0.86625410505104 0.50000000000000 18.998 > 43 89 Au 0.00000000000000 0.00000000000000 0.25000000000000 196.967 > 89 90 Au 0.00000000000000 0.00000000000000 0.75000000000000 196.967 > 89 91 Au 0.00000000000000 0.00000000000000 0.00000000000000 196.967 > 91 92 Au 0.00000000000000 0.00000000000000 0.50000000000000 196.967 > 91 93 Au 0.50000000000000 0.50000000000000 0.00000000000000 196.967 > 89 94 Au 0.50000000000000 0.50000000000000 0.50000000000000 196.967 > 89 95 Au 0.50000000000000 0.50000000000000 0.25000000000000 196.967 > 91 96 Au 0.50000000000000 0.50000000000000 0.75000000000000 196.967 > 91 97 Th 0.35605643277986 0.14394356722014 0.00000000000000 232.038 > 97 98 Th 0.35605643277986 0.14394356722014 0.50000000000000 232.038 > 97 99 Th 0.35605643277986 0.85605643277986 0.25000000000000 232.038 > 99 100 Th 0.35605643277986 0.85605643277986 0.75000000000000 232.038 > 99 101 Th 0.64394356722014 0.14394356722014 0.25000000000000 232.038 > 101 102 Th 0.64394356722014 0.14394356722014 0.75000000000000 232.038 > 101 103 Th 0.64394356722014 0.85605643277986 0.00000000000000 232.038 > 103 104 Th 0.64394356722014 0.85605643277986 0.50000000000000 232.038 > 103 105 Th 0.85605643277986 0.64394356722014 0.25000000000000 232.038 > 97 106 Th 0.85605643277986 0.64394356722014 0.75000000000000 232.038 > 97 107 Th 0.85605643277986 0.35605643277986 0.00000000000000 232.038 > 99 108 Th 0.85605643277986 0.35605643277986 0.50000000000000 232.038 > 99 109 Th 0.14394356722014 0.64394356722014 0.00000000000000 232.038 > 101 110 Th 0.14394356722014 0.64394356722014 0.50000000000000 232.038 > 101 111 Th 0.14394356722014 0.35605643277986 0.25000000000000 232.038 > 103 112 Th 0.14394356722014 0.35605643277986 0.75000000000000 232.038 > 103 ---------------------------------------------------------------------------- NAC parameters were read from "phono3py_mlp_eval_fc3_disp.yaml.xz". --------------------------- Dielectric constant ---------------------------- 3.1056499 0.0000000 0.0000000 0.0000000 3.1056499 0.0000000 0.0000000 0.0000000 2.8540432 -------------------------- Born effective charges -------------------------- 1 F -1.8041984 0.6694655 0.0000000 0.7704563 -0.6887800 0.0000000 0.0000000 0.0000000 -0.3705647 2 F -1.8041984 0.6694655 0.0000000 0.7704563 -0.6887800 0.0000000 0.0000000 0.0000000 -0.3705647 3 F -0.6887800 -0.7704563 0.0000000 -0.6694655 -1.8041984 0.0000000 0.0000000 0.0000000 -0.3705647 4 F -0.6887800 -0.7704563 0.0000000 -0.6694655 -1.8041984 0.0000000 0.0000000 0.0000000 -0.3705647 5 F -1.8041984 -0.6694655 0.0000000 -0.7704563 -0.6887800 0.0000000 0.0000000 0.0000000 -0.3705647 6 F -0.6887800 0.7704563 0.0000000 0.6694655 -1.8041984 0.0000000 0.0000000 0.0000000 -0.3705647 7 F -1.7410384 1.1395339 0.0000000 1.1395339 -1.7410384 0.0000000 0.0000000 0.0000000 -0.7057268 8 F -1.7410384 -1.1395339 0.0000000 -1.1395339 -1.7410384 0.0000000 0.0000000 0.0000000 -0.7057268 9 F -1.4689927 0.5457906 -0.9171812 0.5457906 -1.4689927 0.9171812 -0.8828938 0.8828938 -1.7906688 10 F -1.4689927 -0.5457906 -0.9171812 -0.5457906 -1.4689927 -0.9171812 -0.8828938 -0.8828938 -1.7906688 11 F -1.4689927 -0.5457906 0.9171812 -0.5457906 -1.4689927 0.9171812 0.8828938 0.8828938 -1.7906688 12 F -1.4689927 0.5457906 0.9171812 0.5457906 -1.4689927 -0.9171812 0.8828938 -0.8828938 -1.7906688 13 F -1.6997813 -0.0000000 -1.0885123 0.0000000 -0.8300800 0.0000000 -1.1411037 0.0000000 -1.6983486 14 F -0.8300800 -0.0000000 0.0000000 0.0000000 -1.6997813 -1.0885123 0.0000000 -1.1411037 -1.6983486 15 F -0.8300800 -0.0000000 0.0000000 0.0000000 -1.6997813 1.0885123 0.0000000 1.1411037 -1.6983486 16 F -1.6997813 -0.0000000 1.0885123 0.0000000 -0.8300800 0.0000000 1.1411037 0.0000000 -1.6983486 17 F -1.6997813 -0.0000000 -1.0885123 0.0000000 -0.8300800 0.0000000 -1.1411037 0.0000000 -1.6983486 18 F -0.8300800 -0.0000000 0.0000000 0.0000000 -1.6997813 -1.0885123 0.0000000 -1.1411037 -1.6983486 19 F -0.8300800 -0.0000000 0.0000000 0.0000000 -1.6997813 1.0885123 0.0000000 1.1411037 -1.6983486 20 F -1.6997813 -0.0000000 1.0885123 0.0000000 -0.8300800 0.0000000 1.1411037 0.0000000 -1.6983486 21 F -1.8041984 -0.6694655 0.0000000 -0.7704563 -0.6887800 0.0000000 0.0000000 0.0000000 -0.3705647 22 F -0.6887800 0.7704563 0.0000000 0.6694655 -1.8041984 0.0000000 0.0000000 0.0000000 -0.3705647 23 Au 2.6917769 -0.1859742 0.0000000 0.1859742 2.6917769 0.0000000 0.0000000 0.0000000 0.8426173 24 Au 2.6917769 0.1859742 0.0000000 -0.1859742 2.6917769 0.0000000 0.0000000 0.0000000 0.8426173 25 Th 6.0164632 -0.1077732 0.0000000 -0.1077732 6.0164632 0.0000000 0.0000000 0.0000000 5.8600502 26 Th 6.0164632 0.1077732 0.0000000 0.1077732 6.0164632 0.0000000 0.0000000 0.0000000 5.8600502 27 Th 6.0164632 0.1077732 0.0000000 0.1077732 6.0164632 0.0000000 0.0000000 0.0000000 5.8600502 28 Th 6.0164632 -0.1077732 0.0000000 -0.1077732 6.0164632 0.0000000 0.0000000 0.0000000 5.8600502 ---------------------------------------------------------------------------- Sets of supercell forces were read from "FORCES_FC3.xz". Displacement dataset for fc3 was read from "phono3py_mlp_eval_fc3_disp.yaml.xz". ----------------------------- Force constants ------------------------------ Computing fc3[ 1, x, x ] using numpy.linalg.pinv. Displacements (in Angstrom): [ 0.0100 0.0000 0.0000] [-0.0100 0.0000 0.0000] [ 0.0000 0.0100 0.0000] [ 0.0000 -0.0100 0.0000] [ 0.0000 0.0000 0.0100] [ 0.0000 0.0000 -0.0100] Computing fc3[ 13, x, x ] using numpy.linalg.pinv. Displacements (in Angstrom): [ 0.0100 0.0000 0.0000] [-0.0100 0.0000 0.0000] [ 0.0000 0.0000 0.0100] [ 0.0000 0.0000 -0.0100] Computing fc3[ 17, 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[ 25, x, x ] using numpy.linalg.pinv. Displacements (in Angstrom): [ 0.0100 0.0000 0.0000] [-0.0100 0.0000 0.0000] [ 0.0000 0.0100 0.0000] [ 0.0000 -0.0100 0.0000] [ 0.0000 0.0000 0.0100] [ 0.0000 0.0000 -0.0100] Computing fc3[ 89, 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[ 97, x, x ] using numpy.linalg.pinv. Displacements (in Angstrom): [ 0.0100 0.0000 0.0000] [-0.0100 0.0000 0.0000] [ 0.0000 0.0000 0.0100] [ 0.0000 0.0000 -0.0100] Expanding fc3. Symmetrizing fc3 by traditional approach (N=3). Symmetrizing fc2 by traditional approach (N=3). Max drift of fc3: 0.00000001 (xxz) 0.00000001 (xxz) 0.00000001 (xzx) fc3 was written into "fc3.hdf5". Max drift of fc2: 0.00000001 (xy) 0.00000001 (xy) fc2 was written into "fc2.hdf5". --------------------------- Calculation settings --------------------------- Non-analytical term correction (NAC): True NAC unit conversion factor: 14.39965 BZ integration: Tetrahedron-method Temperatures: 0.0 300.0 Cutoff frequency: 0.01 Frequency conversion factor to THz: 15.63330 ----------- None of ph-ph interaction calculation was performed. ----------- Summary of calculation was written in "phono3py.yaml". -------------------------[time 2026-01-08 08:27:35]------------------------- _ ___ _ __ __| | / _ \ '_ \ / _` | | __/ | | | (_| | \___|_| |_|\__,_| ---------------------------- ------ calculate LTC ------- ---------------------------- _ _____ _ __ | |__ ___ _ __ ___|___ / _ __ _ _ | '_ \| '_ \ / _ \| '_ \ / _ \ |_ \| '_ \| | | | | |_) | | | | (_) | | | | (_) |__) | |_) | |_| | | .__/|_| |_|\___/|_| |_|\___/____/| .__/ \__, | |_| |_| |___/ 3.23.0 -------------------------[time 2026-01-08 08:27:35]------------------------- Compiled with OpenMP support (max 128 threads). Running in phono3py.load mode. Python version 3.14.2 Spglib version 2.6.1 ----------------------------- General settings ----------------------------- Run mode: conductivity-RTA HDF5 data compression filter: gzip Crystal structure was read from "phono3py.yaml". Supercell (dim): [1 1 2] Primitive matrix: [-0.5 0.5 0.5] [ 0.5 -0.5 0.5] [ 0.5 0.5 -0.5] Spacegroup: I4/mcm (140) ------------------------------ primitive cell ------------------------------ Lattice vectors: a -5.654965745000000 5.654965745000000 3.150005160000000 b 5.654965745000000 -5.654965745000000 3.150005160000000 c 5.654965745000000 5.654965745000000 -3.150005160000000 Atomic positions (fractional): 1 F 0.39480354471308 0.63374589494896 0.02854943966204 18.998 2 F 0.60519645528692 0.36625410505104 0.97145056033796 18.998 3 F 0.63374589494896 0.60519645528692 0.23894235023587 18.998 4 F 0.36625410505104 0.39480354471308 0.76105764976413 18.998 5 F 0.10519645528692 0.13374589494896 0.23894235023587 18.998 6 F 0.13374589494896 0.89480354471308 0.02854943966204 18.998 7 F 0.00000000000000 0.50000000000000 0.50000000000000 18.998 8 F 0.50000000000000 0.00000000000000 0.50000000000000 18.998 9 F 0.00000000000000 0.00000000000000 0.50000000000000 18.998 10 F 0.00000000000000 0.50000000000000 0.00000000000000 18.998 11 F 0.50000000000000 0.00000000000000 0.00000000000000 18.998 12 F 0.50000000000000 0.50000000000000 0.50000000000000 18.998 13 F 0.55838245479762 0.25000000000000 0.30838245479762 18.998 14 F 0.25000000000000 0.94161754520238 0.69161754520238 18.998 15 F 0.25000000000000 0.55838245479762 0.30838245479762 18.998 16 F 0.94161754520238 0.25000000000000 0.69161754520238 18.998 17 F 0.44161754520238 0.75000000000000 0.69161754520238 18.998 18 F 0.75000000000000 0.05838245479762 0.30838245479762 18.998 19 F 0.75000000000000 0.44161754520238 0.69161754520238 18.998 20 F 0.05838245479762 0.75000000000000 0.30838245479762 18.998 21 F 0.89480354471308 0.86625410505104 0.76105764976413 18.998 22 F 0.86625410505104 0.10519645528692 0.97145056033796 18.998 23 Au 0.50000000000000 0.50000000000000 0.00000000000000 196.967 24 Au 0.00000000000000 0.00000000000000 0.00000000000000 196.967 25 Th 0.14394356722014 0.35605643277986 0.50000000000000 232.038 26 Th 0.35605643277986 0.85605643277986 0.21211286555972 232.038 27 Th 0.64394356722014 0.14394356722014 0.78788713444028 232.038 28 Th 0.85605643277986 0.64394356722014 0.50000000000000 232.038 -------------------------------- supercell --------------------------------- Lattice vectors: a 11.309931490000000 0.000000000000000 0.000000000000000 b 0.000000000000000 11.309931490000000 0.000000000000000 c 0.000000000000000 0.000000000000000 12.600020640000000 Atomic positions (fractional): 1 F 0.13374589494896 0.89480354471308 0.25000000000000 18.998 > 1 2 F 0.13374589494896 0.89480354471308 0.75000000000000 18.998 > 1 3 F 0.86625410505104 0.10519645528692 0.25000000000000 18.998 > 3 4 F 0.86625410505104 0.10519645528692 0.75000000000000 18.998 > 3 5 F 0.60519645528692 0.63374589494896 0.00000000000000 18.998 > 5 6 F 0.60519645528692 0.63374589494896 0.50000000000000 18.998 > 5 7 F 0.39480354471308 0.36625410505104 0.00000000000000 18.998 > 7 8 F 0.39480354471308 0.36625410505104 0.50000000000000 18.998 > 7 9 F 0.13374589494896 0.10519645528692 0.00000000000000 18.998 > 9 10 F 0.13374589494896 0.10519645528692 0.50000000000000 18.998 > 9 11 F 0.39480354471308 0.63374589494896 0.25000000000000 18.998 > 11 12 F 0.39480354471308 0.63374589494896 0.75000000000000 18.998 > 11 13 F 0.50000000000000 0.00000000000000 0.00000000000000 18.998 > 13 14 F 0.50000000000000 0.00000000000000 0.50000000000000 18.998 > 13 15 F 0.50000000000000 0.00000000000000 0.25000000000000 18.998 > 15 16 F 0.50000000000000 0.00000000000000 0.75000000000000 18.998 > 15 17 F 0.25000000000000 0.25000000000000 0.37500000000000 18.998 > 17 18 F 0.25000000000000 0.25000000000000 0.87500000000000 18.998 > 17 19 F 0.25000000000000 0.75000000000000 0.12500000000000 18.998 > 19 20 F 0.25000000000000 0.75000000000000 0.62500000000000 18.998 > 19 21 F 0.25000000000000 0.75000000000000 0.37500000000000 18.998 > 21 22 F 0.25000000000000 0.75000000000000 0.87500000000000 18.998 > 21 23 F 0.25000000000000 0.25000000000000 0.12500000000000 18.998 > 23 24 F 0.25000000000000 0.25000000000000 0.62500000000000 18.998 > 23 25 F 0.50000000000000 0.80838245479762 0.37500000000000 18.998 > 25 26 F 0.50000000000000 0.80838245479762 0.87500000000000 18.998 > 25 27 F 0.69161754520238 0.00000000000000 0.12500000000000 18.998 > 27 28 F 0.69161754520238 0.00000000000000 0.62500000000000 18.998 > 27 29 F 0.30838245479762 0.00000000000000 0.12500000000000 18.998 > 29 30 F 0.30838245479762 0.00000000000000 0.62500000000000 18.998 > 29 31 F 0.50000000000000 0.19161754520238 0.37500000000000 18.998 > 31 32 F 0.50000000000000 0.19161754520238 0.87500000000000 18.998 > 31 33 F 0.50000000000000 0.19161754520238 0.12500000000000 18.998 > 33 34 F 0.50000000000000 0.19161754520238 0.62500000000000 18.998 > 33 35 F 0.30838245479762 0.00000000000000 0.37500000000000 18.998 > 35 36 F 0.30838245479762 0.00000000000000 0.87500000000000 18.998 > 35 37 F 0.69161754520238 0.00000000000000 0.37500000000000 18.998 > 37 38 F 0.69161754520238 0.00000000000000 0.87500000000000 18.998 > 37 39 F 0.50000000000000 0.80838245479762 0.12500000000000 18.998 > 39 40 F 0.50000000000000 0.80838245479762 0.62500000000000 18.998 > 39 41 F 0.86625410505104 0.89480354471308 0.00000000000000 18.998 > 41 42 F 0.86625410505104 0.89480354471308 0.50000000000000 18.998 > 41 43 F 0.60519645528692 0.36625410505104 0.25000000000000 18.998 > 43 44 F 0.60519645528692 0.36625410505104 0.75000000000000 18.998 > 43 45 F 0.63374589494896 0.39480354471308 0.00000000000000 18.998 > 1 46 F 0.63374589494896 0.39480354471308 0.50000000000000 18.998 > 1 47 F 0.36625410505104 0.60519645528692 0.00000000000000 18.998 > 3 48 F 0.36625410505104 0.60519645528692 0.50000000000000 18.998 > 3 49 F 0.10519645528692 0.13374589494896 0.25000000000000 18.998 > 5 50 F 0.10519645528692 0.13374589494896 0.75000000000000 18.998 > 5 51 F 0.89480354471308 0.86625410505104 0.25000000000000 18.998 > 7 52 F 0.89480354471308 0.86625410505104 0.75000000000000 18.998 > 7 53 F 0.63374589494896 0.60519645528692 0.25000000000000 18.998 > 9 54 F 0.63374589494896 0.60519645528692 0.75000000000000 18.998 > 9 55 F 0.89480354471308 0.13374589494896 0.00000000000000 18.998 > 11 56 F 0.89480354471308 0.13374589494896 0.50000000000000 18.998 > 11 57 F 0.00000000000000 0.50000000000000 0.25000000000000 18.998 > 13 58 F 0.00000000000000 0.50000000000000 0.75000000000000 18.998 > 13 59 F 0.00000000000000 0.50000000000000 0.00000000000000 18.998 > 15 60 F 0.00000000000000 0.50000000000000 0.50000000000000 18.998 > 15 61 F 0.75000000000000 0.75000000000000 0.12500000000000 18.998 > 17 62 F 0.75000000000000 0.75000000000000 0.62500000000000 18.998 > 17 63 F 0.75000000000000 0.25000000000000 0.37500000000000 18.998 > 19 64 F 0.75000000000000 0.25000000000000 0.87500000000000 18.998 > 19 65 F 0.75000000000000 0.25000000000000 0.12500000000000 18.998 > 21 66 F 0.75000000000000 0.25000000000000 0.62500000000000 18.998 > 21 67 F 0.75000000000000 0.75000000000000 0.37500000000000 18.998 > 23 68 F 0.75000000000000 0.75000000000000 0.87500000000000 18.998 > 23 69 F 0.00000000000000 0.30838245479762 0.12500000000000 18.998 > 25 70 F 0.00000000000000 0.30838245479762 0.62500000000000 18.998 > 25 71 F 0.19161754520238 0.50000000000000 0.37500000000000 18.998 > 27 72 F 0.19161754520238 0.50000000000000 0.87500000000000 18.998 > 27 73 F 0.80838245479762 0.50000000000000 0.37500000000000 18.998 > 29 74 F 0.80838245479762 0.50000000000000 0.87500000000000 18.998 > 29 75 F 0.00000000000000 0.69161754520238 0.12500000000000 18.998 > 31 76 F 0.00000000000000 0.69161754520238 0.62500000000000 18.998 > 31 77 F 0.00000000000000 0.69161754520238 0.37500000000000 18.998 > 33 78 F 0.00000000000000 0.69161754520238 0.87500000000000 18.998 > 33 79 F 0.80838245479762 0.50000000000000 0.12500000000000 18.998 > 35 80 F 0.80838245479762 0.50000000000000 0.62500000000000 18.998 > 35 81 F 0.19161754520238 0.50000000000000 0.12500000000000 18.998 > 37 82 F 0.19161754520238 0.50000000000000 0.62500000000000 18.998 > 37 83 F 0.00000000000000 0.30838245479762 0.37500000000000 18.998 > 39 84 F 0.00000000000000 0.30838245479762 0.87500000000000 18.998 > 39 85 F 0.36625410505104 0.39480354471308 0.25000000000000 18.998 > 41 86 F 0.36625410505104 0.39480354471308 0.75000000000000 18.998 > 41 87 F 0.10519645528692 0.86625410505104 0.00000000000000 18.998 > 43 88 F 0.10519645528692 0.86625410505104 0.50000000000000 18.998 > 43 89 Au 0.00000000000000 0.00000000000000 0.25000000000000 196.967 > 89 90 Au 0.00000000000000 0.00000000000000 0.75000000000000 196.967 > 89 91 Au 0.00000000000000 0.00000000000000 0.00000000000000 196.967 > 91 92 Au 0.00000000000000 0.00000000000000 0.50000000000000 196.967 > 91 93 Au 0.50000000000000 0.50000000000000 0.00000000000000 196.967 > 89 94 Au 0.50000000000000 0.50000000000000 0.50000000000000 196.967 > 89 95 Au 0.50000000000000 0.50000000000000 0.25000000000000 196.967 > 91 96 Au 0.50000000000000 0.50000000000000 0.75000000000000 196.967 > 91 97 Th 0.35605643277986 0.14394356722014 0.00000000000000 232.038 > 97 98 Th 0.35605643277986 0.14394356722014 0.50000000000000 232.038 > 97 99 Th 0.35605643277986 0.85605643277986 0.25000000000000 232.038 > 99 100 Th 0.35605643277986 0.85605643277986 0.75000000000000 232.038 > 99 101 Th 0.64394356722014 0.14394356722014 0.25000000000000 232.038 > 101 102 Th 0.64394356722014 0.14394356722014 0.75000000000000 232.038 > 101 103 Th 0.64394356722014 0.85605643277986 0.00000000000000 232.038 > 103 104 Th 0.64394356722014 0.85605643277986 0.50000000000000 232.038 > 103 105 Th 0.85605643277986 0.64394356722014 0.25000000000000 232.038 > 97 106 Th 0.85605643277986 0.64394356722014 0.75000000000000 232.038 > 97 107 Th 0.85605643277986 0.35605643277986 0.00000000000000 232.038 > 99 108 Th 0.85605643277986 0.35605643277986 0.50000000000000 232.038 > 99 109 Th 0.14394356722014 0.64394356722014 0.00000000000000 232.038 > 101 110 Th 0.14394356722014 0.64394356722014 0.50000000000000 232.038 > 101 111 Th 0.14394356722014 0.35605643277986 0.25000000000000 232.038 > 103 112 Th 0.14394356722014 0.35605643277986 0.75000000000000 232.038 > 103 ---------------------------------------------------------------------------- NAC parameters were read from "phono3py.yaml". --------------------------- Dielectric constant ---------------------------- 3.1056499 0.0000000 0.0000000 0.0000000 3.1056499 0.0000000 0.0000000 0.0000000 2.8540432 -------------------------- Born effective charges -------------------------- 1 F -1.8041984 0.6694655 0.0000000 0.7704563 -0.6887800 0.0000000 0.0000000 0.0000000 -0.3705647 2 F -1.8041984 0.6694655 0.0000000 0.7704563 -0.6887800 0.0000000 0.0000000 0.0000000 -0.3705647 3 F -0.6887800 -0.7704563 0.0000000 -0.6694655 -1.8041984 0.0000000 0.0000000 0.0000000 -0.3705647 4 F -0.6887800 -0.7704563 0.0000000 -0.6694655 -1.8041984 0.0000000 0.0000000 0.0000000 -0.3705647 5 F -1.8041984 -0.6694655 0.0000000 -0.7704563 -0.6887800 0.0000000 0.0000000 0.0000000 -0.3705647 6 F -0.6887800 0.7704563 0.0000000 0.6694655 -1.8041984 0.0000000 0.0000000 0.0000000 -0.3705647 7 F -1.7410384 1.1395339 0.0000000 1.1395339 -1.7410384 0.0000000 0.0000000 0.0000000 -0.7057268 8 F -1.7410384 -1.1395339 0.0000000 -1.1395339 -1.7410384 0.0000000 0.0000000 0.0000000 -0.7057268 9 F -1.4689927 0.5457906 -0.9171812 0.5457906 -1.4689927 0.9171812 -0.8828938 0.8828938 -1.7906688 10 F -1.4689927 -0.5457906 -0.9171812 -0.5457906 -1.4689927 -0.9171812 -0.8828938 -0.8828938 -1.7906688 11 F -1.4689927 -0.5457906 0.9171812 -0.5457906 -1.4689927 0.9171812 0.8828938 0.8828938 -1.7906688 12 F -1.4689927 0.5457906 0.9171812 0.5457906 -1.4689927 -0.9171812 0.8828938 -0.8828938 -1.7906688 13 F -1.6997813 -0.0000000 -1.0885123 0.0000000 -0.8300800 0.0000000 -1.1411037 0.0000000 -1.6983486 14 F -0.8300800 -0.0000000 0.0000000 0.0000000 -1.6997813 -1.0885123 0.0000000 -1.1411037 -1.6983486 15 F -0.8300800 -0.0000000 0.0000000 0.0000000 -1.6997813 1.0885123 0.0000000 1.1411037 -1.6983486 16 F -1.6997813 -0.0000000 1.0885123 0.0000000 -0.8300800 0.0000000 1.1411037 0.0000000 -1.6983486 17 F -1.6997813 -0.0000000 -1.0885123 0.0000000 -0.8300800 0.0000000 -1.1411037 0.0000000 -1.6983486 18 F -0.8300800 -0.0000000 0.0000000 0.0000000 -1.6997813 -1.0885123 0.0000000 -1.1411037 -1.6983486 19 F -0.8300800 -0.0000000 0.0000000 0.0000000 -1.6997813 1.0885123 0.0000000 1.1411037 -1.6983486 20 F -1.6997813 -0.0000000 1.0885123 0.0000000 -0.8300800 0.0000000 1.1411037 0.0000000 -1.6983486 21 F -1.8041984 -0.6694655 0.0000000 -0.7704563 -0.6887800 0.0000000 0.0000000 0.0000000 -0.3705647 22 F -0.6887800 0.7704563 0.0000000 0.6694655 -1.8041984 0.0000000 0.0000000 0.0000000 -0.3705647 23 Au 2.6917769 -0.1859742 0.0000000 0.1859742 2.6917769 0.0000000 0.0000000 0.0000000 0.8426173 24 Au 2.6917769 0.1859742 0.0000000 -0.1859742 2.6917769 0.0000000 0.0000000 0.0000000 0.8426173 25 Th 6.0164632 -0.1077732 0.0000000 -0.1077732 6.0164632 0.0000000 0.0000000 0.0000000 5.8600502 26 Th 6.0164632 0.1077732 0.0000000 0.1077732 6.0164632 0.0000000 0.0000000 0.0000000 5.8600502 27 Th 6.0164632 0.1077732 0.0000000 0.1077732 6.0164632 0.0000000 0.0000000 0.0000000 5.8600502 28 Th 6.0164632 -0.1077732 0.0000000 -0.1077732 6.0164632 0.0000000 0.0000000 0.0000000 5.8600502 ---------------------------------------------------------------------------- fc3 was read from "fc3.hdf5". fc2 was read from "fc2.hdf5". ----------------------------- Force constants ------------------------------ Max drift of fc3: 0.00000001 (xxz) 0.00000001 (xxz) 0.00000001 (xzx) Max drift of fc2: -0.00000000 (xx) -0.00000000 (xx) --------------------------- Calculation settings --------------------------- Non-analytical term correction (NAC): True NAC unit conversion factor: 14.39965 BZ integration: Tetrahedron-method Temperature: 0.0 10.0 20.0 30.0 40.0 ... 1000.0 Cutoff frequency: 0.01 Frequency conversion factor to THz: 15.63330 Length for sampling mesh generation: 50.00 Generating grid system ... Generalized regular grid: [ 4 4 16 ] Grid generation matrix: [ 0 4 4 ] [ 4 0 4 ] [ 8 8 0 ] 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: 0.56, Number of G-points: 311, Lambda: 0.10 Running harmonic phonon calculations... -------------------- Lattice thermal conductivity (RTA) -------------------- ======================= Grid point 0 (1/42) ======================= q-point: ( 0.00 0.00 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 42 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 1.745 ( 0.000 0.000 0.000) 0.000 1.838 ( 0.000 0.000 0.000) 0.000 1.838 ( 0.000 0.000 0.000) 0.000 2.197 ( 0.000 0.000 0.000) 0.000 2.197 ( 0.000 0.000 0.000) 0.000 2.291 ( 0.000 0.000 0.000) 0.000 2.321 ( 0.000 0.000 0.000) 0.000 2.499 ( 0.000 0.000 0.000) 0.000 2.599 ( 0.000 0.000 0.000) 0.000 2.619 ( 0.000 0.000 0.000) 0.000 2.619 ( 0.000 0.000 0.000) 0.000 2.895 ( 0.000 0.000 0.000) 0.000 2.895 ( 0.000 0.000 0.000) 0.000 3.534 ( 0.000 0.000 0.000) 0.000 3.534 ( 0.000 0.000 0.000) 0.000 3.571 ( 0.000 0.000 0.000) 0.000 3.572 ( 0.000 0.000 0.000) 0.000 3.660 ( 0.000 0.000 0.000) 0.000 3.680 ( 0.000 0.000 0.000) 0.000 3.732 ( 0.000 0.000 0.000) 0.000 3.732 ( 0.000 0.000 0.000) 0.000 3.733 ( 0.000 0.000 0.000) 0.000 3.841 ( 0.000 0.000 0.000) 0.000 3.841 ( 0.000 0.000 0.000) 0.000 4.421 ( 0.000 0.000 0.000) 0.000 4.514 ( 0.000 0.000 0.000) 0.000 4.859 ( 0.000 0.000 0.000) 0.000 4.859 ( 0.000 0.000 0.000) 0.000 4.872 ( 0.000 0.000 0.000) 0.000 4.872 ( 0.000 0.000 0.000) 0.000 4.916 ( 0.000 0.000 0.000) 0.000 5.054 ( 0.000 0.000 0.000) 0.000 5.383 ( 0.000 0.000 0.000) 0.000 5.421 ( 0.000 0.000 0.000) 0.000 5.844 ( 0.000 0.000 0.000) 0.000 5.883 ( 0.000 0.000 0.000) 0.000 5.966 ( 0.000 0.000 0.000) 0.000 5.966 ( 0.000 0.000 0.000) 0.000 6.043 ( 0.000 0.000 0.000) 0.000 6.095 ( 0.000 0.000 0.000) 0.000 6.185 ( 0.000 0.000 0.000) 0.000 6.194 ( 0.000 0.000 0.000) 0.000 6.570 ( 0.000 0.000 0.000) 0.000 6.613 ( 0.000 0.000 0.000) 0.000 6.613 ( 0.000 0.000 0.000) 0.000 7.070 ( 0.000 0.000 0.000) 0.000 7.170 ( 0.000 0.000 0.000) 0.000 7.237 ( 0.000 0.000 0.000) 0.000 7.237 ( 0.000 0.000 0.000) 0.000 7.451 ( 0.000 0.000 0.000) 0.000 7.451 ( 0.000 0.000 0.000) 0.000 7.709 ( 0.000 0.000 0.000) 0.000 7.709 ( 0.000 0.000 0.000) 0.000 7.977 ( 0.000 0.000 0.000) 0.000 8.021 ( 0.000 0.000 0.000) 0.000 8.131 ( 0.000 0.000 0.000) 0.000 8.257 ( 0.000 0.000 0.000) 0.000 8.257 ( 0.000 0.000 0.000) 0.000 8.848 ( 0.000 0.000 0.000) 0.000 9.708 ( 0.000 0.000 0.000) 0.000 9.848 ( 0.000 0.000 0.000) 0.000 9.912 ( 0.000 0.000 0.000) 0.000 9.912 ( 0.000 0.000 0.000) 0.000 9.943 ( 0.000 0.000 0.000) 0.000 9.943 ( 0.000 0.000 0.000) 0.000 10.293 ( 0.000 0.000 0.000) 0.000 10.488 ( 0.000 0.000 0.000) 0.000 10.544 ( 0.000 0.000 0.000) 0.000 10.988 ( 0.000 0.000 0.000) 0.000 10.988 ( 0.000 0.000 0.000) 0.000 14.663 ( 0.000 0.000 0.000) 0.000 15.711 ( 0.000 0.000 0.000) 0.000 15.711 ( 0.000 0.000 0.000) 0.000 17.139 ( 0.000 0.000 0.000) 0.000 17.738 ( 0.000 0.000 0.000) 0.000 17.782 ( 0.000 0.000 0.000) 0.000 18.275 ( 0.000 0.000 0.000) 0.000 18.280 ( 0.000 0.000 0.000) 0.000 18.280 ( 0.000 0.000 0.000) 0.000 18.897 ( 0.000 0.000 0.000) 0.000 18.897 ( 0.000 0.000 0.000) 0.000 ======================= Grid point 1 (2/42) ======================= q-point: ( 0.00 0.00 0.25) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 54 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.643 ( 13.866 13.866 0.000) 19.610 0.823 ( 16.829 16.829 0.000) 23.799 1.295 ( 22.816 22.816 0.000) 32.267 1.779 ( -5.345 -5.345 0.000) 7.559 1.794 ( 0.111 0.111 0.000) 0.158 1.871 ( 0.553 0.553 0.000) 0.782 2.110 ( -1.559 -1.559 0.000) 2.205 2.142 ( -10.686 -10.686 0.000) 15.112 2.306 ( 0.829 0.829 0.000) 1.172 2.486 ( 6.070 6.070 0.000) 8.584 2.506 ( 0.451 0.451 0.000) 0.638 2.561 ( 3.311 3.311 0.000) 4.683 2.619 ( -0.387 -0.387 0.000) 0.547 2.794 ( 2.790 2.790 0.000) 3.946 2.833 ( -1.614 -1.614 0.000) 2.283 2.842 ( 5.745 5.745 0.000) 8.125 2.993 ( -15.128 -15.128 0.000) 21.394 3.350 ( -9.232 -9.232 0.000) 13.056 3.515 ( -3.151 -3.151 0.000) 4.456 3.661 ( 2.333 2.333 0.000) 3.300 3.685 ( 1.419 1.419 0.000) 2.007 3.779 ( 3.655 3.655 0.000) 5.169 3.810 ( -0.971 -0.971 0.000) 1.373 3.829 ( -0.769 -0.769 0.000) 1.087 3.887 ( 1.323 1.323 0.000) 1.871 3.909 ( 3.571 3.571 0.000) 5.051 4.013 ( -2.715 -2.715 0.000) 3.840 4.433 ( 2.875 2.875 0.000) 4.065 4.472 ( 1.721 1.721 0.000) 2.434 4.789 ( -1.192 -1.192 0.000) 1.686 4.793 ( -3.043 -3.043 0.000) 4.304 4.839 ( -2.110 -2.110 0.000) 2.984 4.840 ( -1.000 -1.000 0.000) 1.415 5.178 ( -2.237 -2.237 0.000) 3.163 5.199 ( 2.684 2.684 0.000) 3.796 5.381 ( -0.627 -0.627 0.000) 0.887 5.628 ( -4.263 -4.263 0.000) 6.028 5.659 ( 9.110 9.110 0.000) 12.883 5.697 ( -8.020 -8.020 0.000) 11.342 6.073 ( 1.019 1.019 0.000) 1.440 6.121 ( 2.483 2.483 0.000) 3.511 6.174 ( -0.357 -0.357 0.000) 0.504 6.239 ( 4.859 4.859 0.000) 6.872 6.260 ( 2.644 2.644 0.000) 3.739 6.297 ( 7.239 7.239 0.000) 10.237 6.563 ( -0.229 -0.229 0.000) 0.324 6.826 ( 8.081 8.081 0.000) 11.428 6.958 ( -3.346 -3.346 0.000) 4.733 7.027 ( -4.105 -4.105 0.000) 5.806 7.181 ( -2.094 -2.094 0.000) 2.961 7.241 ( -3.273 -3.273 0.000) 4.629 7.310 ( 1.287 1.287 0.000) 1.821 7.443 ( -0.416 -0.416 0.000) 0.589 7.480 ( -3.116 -3.116 0.000) 4.406 7.535 ( -6.298 -6.298 0.000) 8.906 7.554 ( 0.748 0.748 0.000) 1.058 7.960 ( -2.276 -2.276 0.000) 3.218 8.124 ( -0.686 -0.686 0.000) 0.970 8.181 ( 4.367 4.367 0.000) 6.176 8.284 ( 1.197 1.197 0.000) 1.693 8.340 ( 2.664 2.664 0.000) 3.767 8.884 ( 1.297 1.297 0.000) 1.835 9.694 ( 0.396 0.396 0.000) 0.560 9.849 ( 0.027 0.027 0.000) 0.038 9.897 ( -1.394 -1.394 0.000) 1.971 9.942 ( -0.054 -0.054 0.000) 0.076 9.988 ( 1.741 1.741 0.000) 2.463 10.260 ( -1.332 -1.332 0.000) 1.884 10.487 ( -0.103 -0.103 0.000) 0.146 10.532 ( -0.359 -0.359 0.000) 0.507 10.586 ( -1.231 -1.231 0.000) 1.741 11.036 ( 1.769 1.769 0.000) 2.501 12.724 ( -3.124 -3.124 0.000) 4.417 14.891 ( 9.614 9.614 0.000) 13.597 15.746 ( 1.189 1.189 0.000) 1.682 15.897 ( -8.804 -8.804 0.000) 12.451 17.287 ( 5.687 5.687 0.000) 8.043 17.818 ( 2.520 2.520 0.000) 3.564 17.922 ( 6.633 6.633 0.000) 9.380 18.281 ( 0.296 0.296 0.000) 0.419 18.310 ( 1.036 1.036 0.000) 1.466 18.672 ( -9.513 -9.513 0.000) 13.454 18.796 ( -2.071 -2.071 0.000) 2.928 19.548 ( -1.254 -1.254 0.000) 1.774 ======================= Grid point 2 (3/42) ======================= q-point: ( 0.00 0.00 -0.50) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 37 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.090 ( -0.000 -0.000 0.000) 0.000 1.396 ( 0.000 0.000 0.000) 0.000 1.495 ( 0.000 0.000 0.000) 0.000 1.564 ( 0.000 0.000 0.000) 0.000 1.791 ( 0.000 0.000 0.000) 0.000 1.872 ( -0.000 -0.000 0.000) 0.000 1.887 ( 0.000 0.000 0.000) 0.000 2.079 ( 0.000 0.000 0.000) 0.000 2.401 ( 0.000 0.000 0.000) 0.000 2.444 ( 0.000 0.000 0.000) 0.000 2.553 ( 0.000 0.000 0.000) 0.000 2.683 ( -0.000 -0.000 0.000) 0.000 2.704 ( 0.000 0.000 0.000) 0.000 2.716 ( 0.000 0.000 0.000) 0.000 2.750 ( 0.000 0.000 0.000) 0.000 2.934 ( -0.000 -0.000 0.000) 0.000 3.075 ( 0.000 0.000 0.000) 0.000 3.337 ( -0.000 -0.000 0.000) 0.000 3.443 ( 0.000 0.000 0.000) 0.000 3.460 ( 0.000 0.000 0.000) 0.000 3.557 ( 0.000 0.000 0.000) 0.000 3.718 ( 0.000 0.000 0.000) 0.000 3.785 ( 0.000 0.000 0.000) 0.000 3.873 ( 0.000 0.000 0.000) 0.000 3.875 ( 0.000 0.000 0.000) 0.000 3.991 ( 0.000 0.000 0.000) 0.000 3.997 ( 0.000 0.000 0.000) 0.000 4.540 ( 0.000 0.000 0.000) 0.000 4.676 ( 0.000 0.000 0.000) 0.000 4.700 ( 0.000 0.000 0.000) 0.000 4.776 ( 0.000 0.000 0.000) 0.000 4.787 ( 0.000 0.000 0.000) 0.000 4.812 ( 0.000 0.000 0.000) 0.000 5.093 ( 0.000 0.000 0.000) 0.000 5.253 ( 0.000 0.000 0.000) 0.000 5.354 ( 0.000 0.000 0.000) 0.000 5.446 ( 0.000 0.000 0.000) 0.000 5.535 ( 0.000 0.000 0.000) 0.000 5.911 ( 0.000 0.000 0.000) 0.000 6.069 ( 0.000 0.000 0.000) 0.000 6.164 ( 0.000 0.000 0.000) 0.000 6.172 ( 0.000 0.000 0.000) 0.000 6.348 ( 0.000 0.000 0.000) 0.000 6.372 ( 0.000 0.000 0.000) 0.000 6.542 ( 0.000 0.000 0.000) 0.000 6.558 ( 0.000 0.000 0.000) 0.000 6.863 ( 0.000 0.000 0.000) 0.000 6.908 ( 0.000 0.000 0.000) 0.000 7.065 ( 0.000 0.000 0.000) 0.000 7.118 ( 0.000 0.000 0.000) 0.000 7.158 ( -0.000 -0.000 0.000) 0.000 7.251 ( 0.000 0.000 0.000) 0.000 7.335 ( 0.000 0.000 0.000) 0.000 7.433 ( 0.000 0.000 0.000) 0.000 7.457 ( 0.000 0.000 0.000) 0.000 7.581 ( 0.000 0.000 0.000) 0.000 7.893 ( 0.000 0.000 0.000) 0.000 8.101 ( 0.000 0.000 0.000) 0.000 8.273 ( 0.000 0.000 0.000) 0.000 8.329 ( 0.000 0.000 0.000) 0.000 8.407 ( 0.000 0.000 0.000) 0.000 8.921 ( 0.000 0.000 0.000) 0.000 9.764 ( 0.000 0.000 0.000) 0.000 9.800 ( -0.000 -0.000 0.000) 0.000 9.849 ( 0.000 0.000 0.000) 0.000 9.940 ( 0.000 0.000 0.000) 0.000 10.046 ( 0.000 0.000 0.000) 0.000 10.213 ( 0.000 0.000 0.000) 0.000 10.481 ( 0.000 0.000 0.000) 0.000 10.525 ( 0.000 0.000 0.000) 0.000 10.551 ( 0.000 0.000 0.000) 0.000 11.087 ( 0.000 0.000 0.000) 0.000 12.633 ( 0.000 0.000 0.000) 0.000 15.379 ( 0.000 0.000 0.000) 0.000 15.438 ( 0.000 0.000 0.000) 0.000 15.778 ( 0.000 0.000 0.000) 0.000 17.448 ( 0.000 0.000 0.000) 0.000 18.057 ( 0.000 0.000 0.000) 0.000 18.120 ( 0.000 0.000 0.000) 0.000 18.240 ( -0.000 -0.000 0.000) 0.000 18.293 ( 0.000 0.000 0.000) 0.000 18.338 ( 0.000 0.000 0.000) 0.000 18.721 ( 0.000 0.000 0.000) 0.000 19.510 ( 0.000 0.000 0.000) 0.000 ======================= Grid point 5 (4/42) ======================= q-point: (-0.25 0.00 0.25) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 80 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.943 ( 1.623 0.000 -19.423) 19.490 1.090 ( 12.278 0.000 -11.319) 16.699 1.715 ( 16.687 0.000 -18.264) 24.739 1.843 ( -3.151 -0.000 -1.298) 3.408 1.944 ( 2.304 0.000 -4.225) 4.812 1.994 ( 0.736 0.000 -5.341) 5.391 2.167 ( -3.479 -0.000 -1.333) 3.726 2.225 ( 3.424 0.000 2.693) 4.356 2.267 ( -3.052 -0.000 -0.611) 3.113 2.481 ( 0.297 -0.000 0.640) 0.706 2.550 ( 7.062 0.000 4.386) 8.314 2.562 ( -1.736 0.000 -6.206) 6.445 2.628 ( -8.317 -0.000 -4.681) 9.544 2.669 ( 9.523 0.000 4.757) 10.645 2.783 ( -0.587 0.000 -6.971) 6.995 3.128 ( 6.137 0.000 -8.844) 10.765 3.254 ( -9.681 -0.000 2.522) 10.004 3.309 ( -6.353 -0.000 6.967) 9.429 3.390 ( -0.141 -0.000 9.042) 9.043 3.449 ( -4.577 -0.000 12.147) 12.981 3.481 ( 2.500 -0.000 13.682) 13.908 3.642 ( -6.227 -0.000 -4.500) 7.683 3.688 ( -3.946 -0.000 0.070) 3.946 3.754 ( 2.890 0.000 -0.014) 2.890 3.912 ( -6.221 -0.000 -3.865) 7.325 3.961 ( -2.349 -0.000 2.041) 3.112 4.015 ( 10.123 0.000 -4.119) 10.929 4.143 ( 0.368 0.000 -0.236) 0.437 4.397 ( 2.417 -0.000 7.306) 7.696 4.560 ( 10.374 0.000 5.275) 11.638 4.765 ( -5.017 -0.000 4.182) 6.531 5.014 ( -5.926 -0.000 -0.004) 5.926 5.041 ( -4.846 -0.000 -1.658) 5.122 5.224 ( 9.740 0.000 -0.330) 9.745 5.423 ( -15.205 -0.000 -6.417) 16.504 5.443 ( -0.807 0.000 -2.182) 2.327 5.597 ( 4.172 0.000 -3.735) 5.600 5.706 ( -4.637 -0.000 7.043) 8.432 5.832 ( 2.634 0.000 -1.450) 3.007 5.960 ( 4.038 0.000 -0.346) 4.053 6.026 ( 3.577 0.000 -0.589) 3.625 6.127 ( 3.371 0.000 2.429) 4.155 6.136 ( 8.321 0.000 0.177) 8.323 6.183 ( -1.374 -0.000 2.282) 2.664 6.292 ( 1.702 0.000 -2.790) 3.268 6.445 ( -5.834 -0.000 1.220) 5.960 6.778 ( 0.236 0.000 -5.955) 5.960 6.924 ( -6.355 -0.000 5.001) 8.087 6.974 ( -6.053 -0.000 1.849) 6.329 7.141 ( 8.232 0.000 1.919) 8.453 7.211 ( 10.883 0.000 1.579) 10.997 7.314 ( 4.168 0.000 -3.894) 5.704 7.522 ( -2.855 -0.000 -1.454) 3.204 7.536 ( -0.273 0.000 -1.149) 1.181 7.663 ( -4.906 0.000 -5.299) 7.222 7.727 ( -3.199 -0.000 -3.019) 4.398 7.973 ( -2.138 -0.000 0.038) 2.138 8.079 ( 3.801 0.000 3.047) 4.872 8.203 ( 4.606 0.000 -4.689) 6.573 8.312 ( 0.305 0.000 -1.614) 1.642 8.315 ( 0.578 0.000 -1.438) 1.550 8.847 ( 0.005 -0.000 1.942) 1.942 9.753 ( -1.770 0.000 -2.716) 3.241 9.884 ( 0.328 -0.000 2.074) 2.100 9.889 ( 0.283 -0.000 1.096) 1.132 9.944 ( 0.963 0.000 -0.770) 1.233 9.945 ( 1.060 0.000 -1.207) 1.607 10.152 ( 2.229 -0.000 2.586) 3.414 10.191 ( -0.428 -0.000 3.859) 3.883 10.298 ( 0.032 -0.000 8.907) 8.907 10.951 ( -1.844 -0.000 0.233) 1.859 10.955 ( -1.702 -0.000 -0.635) 1.816 14.431 ( -36.001 -0.000 -27.915) 45.555 14.640 ( 4.010 0.000 2.701) 4.835 15.632 ( 3.510 -0.000 5.539) 6.557 15.775 ( -1.321 -0.000 7.338) 7.456 17.226 ( 6.458 0.000 -0.312) 6.466 17.607 ( -8.167 -0.000 0.437) 8.178 17.831 ( 0.879 0.000 -1.782) 1.987 18.138 ( -0.977 -0.000 4.606) 4.709 18.427 ( 13.049 0.000 1.775) 13.169 18.716 ( 20.031 0.000 8.051) 21.589 18.844 ( -4.344 -0.000 1.918) 4.749 18.875 ( -3.418 -0.000 -0.983) 3.556 ======================= Grid point 6 (5/42) ======================= q-point: (-0.25 0.00 0.50) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 128 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.203 ( 8.353 11.143 -6.999) 15.587 1.417 ( 8.511 4.731 -5.712) 11.289 1.753 ( -5.204 -6.376 -1.487) 8.364 1.830 ( -2.364 -4.413 2.243) 5.486 1.909 ( 1.752 -3.906 -0.998) 4.396 2.046 ( 5.128 -4.493 -5.849) 8.982 2.075 ( 1.910 -13.153 -7.457) 15.240 2.191 ( -2.311 -0.161 -7.337) 7.694 2.329 ( 2.783 1.478 4.930) 5.851 2.393 ( 5.429 5.156 -2.374) 7.854 2.525 ( -0.401 3.349 -3.178) 4.634 2.598 ( 2.201 -1.067 -0.720) 2.550 2.761 ( -7.050 -7.647 -2.315) 10.655 2.787 ( 4.930 -0.916 -0.054) 5.015 2.869 ( -2.770 6.151 -4.577) 8.152 2.949 ( 0.966 3.800 -2.523) 4.663 3.140 ( -3.143 2.425 0.299) 3.981 3.278 ( 3.391 -2.851 -0.588) 4.469 3.359 ( -2.083 2.348 8.901) 9.438 3.416 ( -3.034 -1.535 -0.040) 3.401 3.519 ( -7.412 4.764 8.232) 12.058 3.554 ( 4.143 4.386 -0.551) 6.059 3.630 ( -5.184 5.096 7.344) 10.333 3.781 ( -3.290 1.068 1.031) 3.610 3.872 ( -0.283 1.724 1.102) 2.066 3.990 ( -6.267 -2.805 -2.660) 7.364 4.140 ( 5.794 -2.068 -3.075) 6.878 4.288 ( 7.628 10.091 0.185) 12.651 4.492 ( 6.943 -2.324 5.653) 9.250 4.627 ( -4.855 0.001 3.654) 6.077 4.727 ( 1.070 -3.618 0.857) 3.869 4.786 ( -1.715 -4.148 -0.866) 4.572 4.993 ( -2.545 0.435 1.146) 2.824 5.043 ( -8.558 -0.894 4.495) 9.708 5.328 ( -0.169 -3.934 0.389) 3.956 5.357 ( 3.250 -5.735 0.658) 6.625 5.586 ( -2.823 -0.682 -4.037) 4.973 5.783 ( 4.666 -3.449 -6.537) 8.740 5.880 ( 3.265 5.675 -0.582) 6.573 6.068 ( -1.136 1.847 -0.500) 2.225 6.121 ( 2.897 -0.406 -2.783) 4.037 6.154 ( 1.027 -1.981 6.134) 6.528 6.247 ( 5.325 -2.400 3.303) 6.710 6.264 ( 5.852 -3.605 -0.047) 6.873 6.334 ( 1.721 -0.433 1.996) 2.671 6.408 ( 3.107 2.723 5.111) 6.571 6.730 ( -5.952 -0.795 5.536) 8.167 6.792 ( -2.551 1.160 0.124) 2.805 6.991 ( -2.652 8.416 -2.309) 9.121 7.182 ( -0.716 0.921 3.244) 3.448 7.348 ( -7.414 0.577 -5.743) 9.396 7.400 ( 1.002 1.435 -4.951) 5.251 7.447 ( 2.337 -1.729 -3.101) 4.251 7.522 ( 1.320 -0.484 -0.364) 1.452 7.612 ( -1.224 -2.093 -2.428) 3.431 7.665 ( 2.009 0.647 -6.738) 7.061 7.886 ( -3.534 -0.681 -0.639) 3.656 8.196 ( 2.255 1.798 -1.926) 3.468 8.306 ( 0.539 -1.115 2.558) 2.842 8.314 ( 3.425 0.264 -1.666) 3.818 8.338 ( 1.138 -0.308 -0.929) 1.501 8.856 ( 0.048 0.503 4.556) 4.584 9.747 ( 1.317 0.448 -1.156) 1.809 9.859 ( -1.684 -1.552 -0.938) 2.474 9.890 ( 0.842 -0.452 2.467) 2.646 9.972 ( 1.091 0.270 -2.769) 2.989 10.005 ( 1.406 1.632 0.001) 2.154 10.145 ( -1.517 -0.233 3.683) 3.990 10.226 ( 1.795 0.767 6.262) 6.560 10.290 ( -1.011 -0.097 6.872) 6.947 10.789 ( -3.660 -3.127 -4.721) 6.742 10.993 ( -3.047 4.479 0.025) 5.417 13.680 ( -1.203 -17.429 -27.540) 32.614 15.002 ( 7.393 13.505 4.040) 15.917 15.537 ( -12.723 -4.474 2.781) 13.771 15.703 ( 4.147 -2.184 4.960) 6.824 17.434 ( 6.231 1.852 -0.388) 6.512 17.612 ( -11.403 14.736 3.407) 18.942 17.948 ( 6.062 6.949 -1.124) 9.290 18.148 ( -0.732 1.575 4.789) 5.094 18.423 ( -12.833 -9.762 -0.716) 16.140 18.597 ( 15.920 -11.317 2.716) 19.720 18.751 ( -3.168 -2.050 -0.909) 3.881 19.211 ( 5.061 4.776 10.045) 12.220 ======================= Grid point 9 (6/42) ======================= q-point: ( 0.50 0.00 -0.50) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 46 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.505 ( 0.872 0.000 -0.959) 1.296 1.505 ( -0.872 -0.000 0.959) 1.296 1.732 ( 0.639 0.000 -3.555) 3.611 1.732 ( -0.639 -0.000 3.555) 3.611 2.081 ( -0.333 0.000 -0.963) 1.019 2.081 ( 0.333 -0.000 0.963) 1.019 2.274 ( -9.209 0.000 -10.428) 13.912 2.274 ( 9.209 -0.000 10.428) 13.912 2.315 ( -0.673 0.000 -4.554) 4.604 2.315 ( 0.673 -0.000 4.554) 4.604 2.661 ( -3.965 -0.000 -1.247) 4.156 2.661 ( 3.965 0.000 1.247) 4.156 2.806 ( -4.167 -0.000 -0.871) 4.257 2.806 ( 4.167 0.000 0.871) 4.257 2.988 ( -0.705 0.000 -2.889) 2.974 2.988 ( 0.705 -0.000 2.889) 2.974 3.069 ( -1.269 0.000 -3.908) 4.108 3.069 ( 1.269 -0.000 3.908) 4.108 3.309 ( -15.293 -0.000 0.662) 15.307 3.309 ( 15.293 0.000 -0.662) 15.307 3.395 ( 4.379 0.000 -10.361) 11.248 3.395 ( -4.379 -0.000 10.361) 11.248 3.725 ( -2.064 0.000 -3.358) 3.942 3.725 ( 2.064 -0.000 3.358) 3.942 3.838 ( -3.427 -0.000 -3.191) 4.683 3.838 ( 3.427 0.000 3.191) 4.683 4.319 ( -3.179 0.000 -3.749) 4.916 4.319 ( 3.179 -0.000 3.749) 4.916 4.410 ( 5.638 0.000 -6.707) 8.762 4.410 ( -5.638 -0.000 6.707) 8.762 4.834 ( 10.437 0.000 -3.492) 11.006 4.834 ( -10.437 -0.000 3.492) 11.006 4.969 ( 6.232 0.000 -2.083) 6.571 4.969 ( -6.232 -0.000 2.083) 6.571 5.417 ( -7.663 -0.000 -2.057) 7.934 5.417 ( 7.663 0.000 2.057) 7.934 5.640 ( -4.959 -0.000 0.023) 4.959 5.640 ( 4.959 0.000 -0.023) 4.959 5.885 ( -1.338 0.000 -2.362) 2.715 5.885 ( 1.338 -0.000 2.362) 2.715 6.223 ( -4.318 -0.000 1.121) 4.461 6.223 ( 4.318 0.000 -1.121) 4.461 6.243 ( 0.624 0.000 -2.560) 2.635 6.243 ( -0.624 -0.000 2.560) 2.635 6.502 ( 7.735 0.000 -4.801) 9.104 6.502 ( -7.735 -0.000 4.801) 9.104 6.592 ( 7.424 0.000 -9.307) 11.905 6.592 ( -7.424 -0.000 9.307) 11.905 7.040 ( 0.828 0.000 -4.175) 4.256 7.040 ( -0.828 -0.000 4.175) 4.256 7.439 ( -3.540 -0.000 0.639) 3.597 7.439 ( 3.540 0.000 -0.639) 3.597 7.499 ( -1.191 -0.000 -0.067) 1.193 7.499 ( 1.191 0.000 0.067) 1.193 7.795 ( -3.064 -0.000 -0.372) 3.086 7.795 ( 3.064 0.000 0.372) 3.086 7.988 ( -3.935 0.000 -4.966) 6.336 7.988 ( 3.935 -0.000 4.966) 6.336 8.347 ( -0.283 -0.000 0.005) 0.283 8.347 ( 0.283 0.000 -0.005) 0.283 8.572 ( 2.961 0.000 -8.514) 9.014 8.572 ( -2.961 -0.000 8.514) 9.014 9.808 ( -0.018 0.000 -1.506) 1.506 9.808 ( 0.018 -0.000 1.506) 1.506 9.962 ( 0.780 0.000 -3.765) 3.844 9.962 ( -0.780 -0.000 3.764) 3.844 10.039 ( -0.497 -0.000 0.043) 0.499 10.039 ( 0.497 0.000 -0.043) 0.499 10.090 ( -0.204 0.000 -0.692) 0.722 10.090 ( 0.204 -0.000 0.692) 0.722 10.928 ( 0.069 0.000 -0.379) 0.385 10.928 ( -0.069 -0.000 0.379) 0.385 14.642 ( -14.441 -0.000 -9.189) 17.116 14.642 ( 14.441 0.000 9.189) 17.116 15.534 ( -6.603 -0.000 -2.522) 7.068 15.534 ( 6.603 0.000 2.522) 7.068 17.408 ( -8.470 -0.000 0.208) 8.472 17.408 ( 8.470 0.000 -0.208) 8.472 17.952 ( 1.304 0.000 -3.149) 3.408 17.952 ( -1.304 -0.000 3.149) 3.408 18.640 ( -10.695 -0.000 -0.703) 10.719 18.640 ( 10.695 0.000 0.703) 10.719 18.823 ( -7.502 -0.000 -2.275) 7.839 18.823 ( 7.502 0.000 2.275) 7.839 ======================= Grid point 11 (7/42) ======================= q-point: ( 0.50 0.00 -0.25) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 82 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.401 ( -4.920 4.920 0.188) 6.960 1.507 ( -6.647 6.647 8.942) 12.974 1.777 ( 5.100 -5.100 -3.021) 7.820 1.828 ( 2.982 -2.982 -8.489) 9.479 1.936 ( 1.115 -1.115 -5.897) 6.105 2.023 ( -2.586 2.586 -1.021) 3.797 2.197 ( -2.251 2.251 0.707) 3.261 2.267 ( -2.813 2.813 4.887) 6.301 2.305 ( -2.826 2.826 -4.421) 5.960 2.526 ( -1.560 1.560 -0.299) 2.226 2.591 ( -1.094 1.094 3.563) 3.884 2.730 ( -2.766 2.766 13.033) 13.607 2.766 ( 0.485 -0.485 2.719) 2.804 2.874 ( 4.424 -4.424 -4.099) 7.480 2.946 ( -0.613 0.613 -4.675) 4.755 2.983 ( 3.973 -3.973 -7.857) 9.659 3.051 ( -8.094 8.094 1.240) 11.513 3.128 ( -4.235 4.235 2.535) 6.504 3.185 ( -0.014 0.014 7.691) 7.691 3.252 ( -0.284 0.284 -1.086) 1.158 3.342 ( 3.110 -3.110 -4.226) 6.100 3.589 ( 3.476 -3.476 -6.471) 8.126 3.665 ( 6.473 -6.473 3.718) 9.881 3.718 ( 3.446 -3.446 1.005) 4.976 3.963 ( 2.118 -2.118 -1.446) 3.326 3.966 ( -3.455 3.455 -1.736) 5.186 4.276 ( -0.972 0.972 5.527) 5.695 4.295 ( -4.485 4.485 5.642) 8.489 4.398 ( -1.180 1.180 1.175) 2.041 4.511 ( 2.004 -2.004 -4.733) 5.517 4.543 ( -4.244 4.244 1.499) 6.186 4.919 ( 4.514 -4.514 0.229) 6.388 4.930 ( 3.793 -3.793 -3.284) 6.289 5.085 ( 8.364 -8.364 -7.258) 13.878 5.206 ( -2.463 2.463 0.166) 3.487 5.475 ( 4.719 -4.719 -0.364) 6.684 5.629 ( -4.927 4.927 -0.630) 6.997 5.786 ( -0.768 0.768 -3.606) 3.766 5.878 ( -2.980 2.980 5.053) 6.580 5.938 ( -2.046 2.046 5.221) 5.969 6.003 ( 2.672 -2.672 -0.726) 3.848 6.163 ( -3.242 3.242 1.655) 4.874 6.343 ( -4.480 4.480 5.735) 8.545 6.365 ( 5.407 -5.407 2.789) 8.139 6.376 ( 3.332 -3.332 1.459) 4.933 6.503 ( -0.223 0.223 8.565) 8.571 6.635 ( 4.941 -4.941 -5.507) 8.897 6.686 ( 5.733 -5.733 -8.376) 11.657 7.008 ( -3.124 3.124 -1.144) 4.563 7.094 ( -1.842 1.842 -1.053) 2.810 7.304 ( -5.894 5.894 1.261) 8.430 7.440 ( -4.964 4.964 -0.707) 7.056 7.490 ( 2.174 -2.174 -0.106) 3.076 7.573 ( -1.277 1.277 0.222) 1.820 7.756 ( -0.660 0.660 -4.019) 4.126 7.836 ( 1.752 -1.752 2.924) 3.832 7.936 ( -2.059 2.059 -5.022) 5.805 8.049 ( 1.781 -1.781 6.616) 7.079 8.337 ( -0.277 0.277 -0.806) 0.896 8.352 ( -0.295 0.295 0.659) 0.779 8.529 ( -1.392 1.392 8.561) 8.785 8.612 ( 1.751 -1.751 -8.768) 9.111 9.806 ( 1.077 -1.077 -0.718) 1.684 9.813 ( 1.150 -1.150 1.569) 2.260 9.953 ( -0.507 0.507 2.462) 2.565 9.979 ( 0.334 -0.334 -2.536) 2.579 10.027 ( -0.335 0.335 2.327) 2.375 10.060 ( 0.445 -0.445 -1.251) 1.400 10.074 ( -0.921 0.921 3.202) 3.457 10.095 ( -0.323 0.323 -2.216) 2.263 10.908 ( -0.800 0.800 -3.497) 3.676 10.928 ( -0.792 0.792 0.340) 1.170 14.456 ( -3.313 3.313 -10.558) 11.550 14.877 ( 12.288 -12.288 9.474) 19.793 15.413 ( -3.459 3.459 -5.318) 7.226 15.611 ( 2.485 -2.485 1.633) 3.875 17.324 ( -6.503 6.503 1.073) 9.259 17.583 ( 2.220 -2.220 -1.933) 3.687 17.952 ( -1.382 1.382 3.484) 3.995 18.141 ( -2.508 2.508 -0.364) 3.566 18.185 ( -0.810 0.810 -2.523) 2.771 18.681 ( -10.191 10.191 -4.514) 15.103 18.791 ( 10.961 -10.961 3.991) 16.007 18.992 ( 2.220 -2.220 5.297) 6.158 ======================= Grid point 19 (8/42) ======================= q-point: (-0.06 -0.06 0.06) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 36 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.528 ( -0.000 0.000 -24.551) 24.551 0.528 ( -0.000 0.000 -24.551) 24.551 0.823 ( -0.000 0.000 -39.043) 39.043 1.843 ( -0.000 0.000 -6.129) 6.129 1.847 ( -0.000 0.000 -1.138) 1.138 1.847 ( -0.000 0.000 -1.138) 1.138 2.196 ( -0.000 0.000 -0.712) 0.712 2.196 ( -0.000 0.000 -0.712) 0.712 2.220 ( 0.000 -0.000 3.331) 3.331 2.451 ( -0.000 0.000 -9.014) 9.014 2.481 ( 0.000 -0.000 1.913) 1.913 2.649 ( -0.000 0.000 -1.229) 1.229 2.649 ( -0.000 0.000 -1.229) 1.229 2.799 ( -0.000 0.000 -5.842) 5.842 2.809 ( 0.000 -0.000 6.787) 6.787 2.809 ( 0.000 -0.000 6.787) 6.787 3.497 ( 0.000 -0.000 3.859) 3.859 3.497 ( 0.000 -0.000 3.859) 3.859 3.498 ( 0.000 -0.000 5.566) 5.566 3.625 ( -0.000 0.000 -5.314) 5.314 3.673 ( 0.000 -0.000 0.511) 0.511 3.687 ( 0.000 -0.000 4.967) 4.967 3.687 ( 0.000 -0.000 4.967) 4.967 3.719 ( 0.000 -0.000 1.325) 1.325 3.735 ( -0.000 0.000 -5.513) 5.513 3.894 ( -0.000 0.000 -4.696) 4.696 3.894 ( -0.000 0.000 -4.696) 4.696 4.405 ( 0.000 -0.000 10.070) 10.070 4.588 ( 0.000 -0.000 13.573) 13.573 4.588 ( 0.000 -0.000 13.573) 13.573 4.892 ( 0.000 -0.000 2.364) 2.364 5.058 ( -0.000 0.000 -6.458) 6.458 5.058 ( -0.000 0.000 -6.458) 6.458 5.060 ( -0.000 0.000 -0.522) 0.522 5.393 ( -0.000 0.000 -1.061) 1.061 5.447 ( -0.000 0.000 -2.561) 2.561 5.453 ( -0.000 0.000 -6.380) 6.380 5.843 ( -0.000 0.000 -0.021) 0.021 5.905 ( -0.000 0.000 -1.615) 1.615 5.969 ( 0.000 -0.000 7.062) 7.062 5.979 ( -0.000 0.000 -0.979) 0.979 5.979 ( -0.000 0.000 -0.979) 0.979 6.087 ( 0.000 -0.000 0.532) 0.532 6.215 ( -0.000 0.000 -2.107) 2.107 6.325 ( 0.000 -0.000 3.665) 3.665 6.612 ( 0.000 -0.000 1.098) 1.098 6.658 ( -0.000 0.000 -4.316) 4.316 6.658 ( -0.000 0.000 -4.316) 4.316 7.121 ( -0.000 0.000 -4.718) 4.718 7.156 ( 0.000 -0.000 1.446) 1.446 7.181 ( 0.000 -0.000 4.568) 4.568 7.181 ( 0.000 -0.000 4.568) 4.568 7.492 ( -0.000 0.000 -2.908) 2.908 7.492 ( -0.000 0.000 -2.908) 2.908 7.722 ( -0.000 0.000 -1.356) 1.356 7.722 ( -0.000 0.000 -1.356) 1.356 8.011 ( 0.000 -0.000 0.865) 0.865 8.024 ( -0.000 0.000 -4.560) 4.560 8.102 ( 0.000 -0.000 2.938) 2.938 8.273 ( -0.000 0.000 -1.492) 1.492 8.273 ( -0.000 0.000 -1.492) 1.492 8.850 ( -0.000 0.000 -0.192) 0.192 9.728 ( -0.000 0.000 -1.937) 1.937 9.909 ( 0.000 -0.000 0.578) 0.578 9.909 ( 0.000 -0.000 0.578) 0.578 9.932 ( 0.000 -0.000 0.755) 0.755 9.932 ( 0.000 -0.000 0.755) 0.755 10.112 ( -0.000 0.000 -0.097) 0.097 10.269 ( 0.000 -0.000 2.376) 2.376 10.470 ( 0.000 -0.000 7.024) 7.024 10.984 ( 0.000 -0.000 0.409) 0.409 10.984 ( 0.000 -0.000 0.409) 0.409 14.648 ( 0.000 -0.000 1.573) 1.573 15.056 ( -0.000 0.000 -5.181) 5.181 15.680 ( 0.000 -0.000 3.087) 3.087 15.680 ( 0.000 -0.000 3.087) 3.087 17.142 ( -0.000 0.000 -0.281) 0.281 17.734 ( 0.000 -0.000 0.434) 0.434 17.793 ( -0.000 0.000 -1.022) 1.022 18.268 ( 0.000 -0.000 0.729) 0.729 18.271 ( 0.000 -0.000 0.866) 0.866 18.271 ( 0.000 -0.000 0.866) 0.866 18.900 ( -0.000 0.000 -0.415) 0.415 18.900 ( -0.000 0.000 -0.415) 0.415 ======================= Grid point 20 (9/42) ======================= q-point: (-0.06 -0.06 0.31) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 80 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.844 ( 14.672 14.672 -5.302) 21.416 0.850 ( 11.386 11.386 -16.905) 23.346 1.503 ( 15.687 15.687 -16.361) 27.565 1.810 ( -3.939 -3.939 -2.707) 6.193 1.839 ( -0.505 -0.505 -4.037) 4.100 1.885 ( 0.451 0.451 -1.855) 1.961 2.070 ( -4.513 -4.513 2.653) 6.912 2.181 ( -7.161 -7.161 -2.456) 10.421 2.310 ( 2.809 2.809 0.057) 3.973 2.446 ( -2.507 -2.507 3.806) 5.201 2.481 ( 2.520 2.520 -1.255) 3.779 2.591 ( 5.889 5.889 -4.470) 9.452 2.666 ( -0.384 -0.384 0.217) 0.585 2.760 ( 3.379 3.379 3.174) 5.737 2.806 ( 1.173 1.173 -0.876) 1.876 2.959 ( 5.022 5.022 -8.426) 11.020 3.005 ( -14.416 -14.416 -0.643) 20.397 3.382 ( -9.261 -9.261 -2.422) 13.319 3.486 ( -3.342 -3.342 3.177) 5.694 3.601 ( 3.015 3.015 5.999) 7.360 3.607 ( 0.173 0.173 4.939) 4.945 3.745 ( -0.255 -0.255 8.518) 8.525 3.792 ( 0.058 0.058 1.728) 1.730 3.880 ( 1.987 1.987 -0.424) 2.843 3.884 ( 1.719 1.719 0.630) 2.511 3.894 ( 2.145 2.145 -5.132) 5.961 4.008 ( 2.902 2.902 -1.313) 4.309 4.247 ( 2.196 2.196 8.069) 8.646 4.574 ( -0.479 -0.479 12.105) 12.124 4.686 ( 1.154 1.154 -0.928) 1.877 4.784 ( -3.738 -3.738 1.959) 5.638 4.799 ( -4.273 -4.273 -6.348) 8.764 5.015 ( -1.210 -1.210 -5.160) 5.436 5.200 ( 2.360 2.360 -0.075) 3.339 5.205 ( -3.532 -3.532 -3.801) 6.277 5.404 ( -1.413 -1.413 -2.095) 2.896 5.612 ( -0.671 -0.671 -0.794) 1.237 5.695 ( -7.841 -7.841 0.439) 11.097 5.723 ( 5.660 5.660 -3.952) 8.927 6.047 ( 3.500 3.500 1.240) 5.103 6.123 ( 2.743 2.743 -0.213) 3.886 6.134 ( 1.734 1.734 5.360) 5.894 6.189 ( -0.348 -0.348 1.352) 1.439 6.269 ( 2.103 2.103 -0.876) 3.100 6.281 ( 5.957 5.957 3.566) 9.148 6.501 ( -0.016 -0.016 5.032) 5.032 6.831 ( 5.455 5.455 -0.126) 7.716 6.921 ( -5.024 -5.024 2.208) 7.440 7.012 ( -2.459 -2.459 1.218) 3.685 7.228 ( 3.677 3.677 -1.300) 5.360 7.260 ( 0.828 0.828 3.437) 3.631 7.269 ( 0.985 0.985 -3.988) 4.224 7.482 ( -2.732 -2.732 -1.526) 4.154 7.497 ( -0.439 -0.439 -2.370) 2.450 7.550 ( -5.317 -5.317 -2.955) 8.079 7.567 ( -0.688 -0.688 -2.412) 2.601 7.955 ( -2.174 -2.174 0.392) 3.100 8.140 ( 0.365 0.365 -1.162) 1.272 8.185 ( 4.380 4.380 -1.036) 6.280 8.293 ( 0.729 0.729 -1.068) 1.485 8.322 ( 1.952 1.952 1.518) 3.150 8.881 ( 1.152 1.152 0.573) 1.726 9.708 ( 0.131 0.131 -1.332) 1.345 9.891 ( 0.036 0.036 -2.574) 2.574 9.895 ( -1.326 -1.326 0.266) 1.894 9.928 ( -0.047 -0.047 1.031) 1.033 9.978 ( 1.791 1.791 0.794) 2.654 10.238 ( -1.249 -1.249 2.173) 2.800 10.296 ( 3.763 3.763 8.242) 9.811 10.457 ( -0.613 -0.613 6.738) 6.793 10.779 ( -5.454 -5.454 -7.710) 10.905 11.030 ( 1.669 1.669 0.673) 2.454 13.224 ( -18.187 -18.187 -39.582) 47.205 14.879 ( 9.352 9.352 1.220) 13.282 15.717 ( 1.236 1.236 2.931) 3.413 15.851 ( -7.490 -7.490 4.334) 11.444 17.289 ( 5.657 5.657 -0.176) 8.002 17.827 ( 2.477 2.477 -0.891) 3.615 17.870 ( 6.177 6.177 5.059) 10.095 18.243 ( 0.512 0.512 3.119) 3.202 18.301 ( 1.018 1.018 0.908) 1.702 18.675 ( -9.545 -9.545 -0.339) 13.503 18.797 ( -1.590 -1.590 -0.142) 2.252 19.324 ( 7.678 7.678 16.830) 20.029 ======================= Grid point 21 (10/42) ======================= q-point: (-0.06 -0.06 -0.44) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 52 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.284 ( -0.000 -0.000 -17.865) 17.865 1.472 ( 0.000 0.000 6.659) 6.659 1.484 ( -0.000 -0.000 -8.219) 8.219 1.524 ( 0.000 0.000 -2.424) 2.424 1.870 ( 0.000 0.000 -0.247) 0.247 1.876 ( -0.000 -0.000 -6.530) 6.530 1.958 ( 0.000 0.000 9.115) 9.115 1.982 ( 0.000 0.000 -8.543) 8.543 2.415 ( -0.000 -0.000 3.039) 3.039 2.501 ( 0.000 0.000 3.643) 3.643 2.512 ( 0.000 0.000 -7.545) 7.545 2.610 ( 0.000 0.000 2.234) 2.234 2.678 ( 0.000 0.000 3.615) 3.615 2.782 ( 0.000 0.000 -5.973) 5.973 2.871 ( 0.000 0.000 -7.735) 7.735 2.931 ( -0.000 -0.000 1.677) 1.677 3.057 ( 0.000 0.000 0.880) 0.880 3.368 ( 0.000 0.000 2.821) 2.821 3.369 ( -0.000 -0.000 -3.393) 3.393 3.410 ( 0.000 0.000 3.412) 3.412 3.703 ( 0.000 0.000 5.778) 5.778 3.706 ( 0.000 0.000 -6.708) 6.708 3.743 ( 0.000 0.000 -1.631) 1.631 3.822 ( 0.000 0.000 4.210) 4.210 3.927 ( 0.000 0.000 6.111) 6.111 3.963 ( 0.000 0.000 -6.465) 6.465 3.972 ( 0.000 0.000 2.500) 2.500 4.538 ( 0.000 0.000 0.157) 0.157 4.561 ( 0.000 0.000 10.296) 10.296 4.650 ( 0.000 0.000 2.332) 2.332 4.682 ( 0.000 0.000 1.783) 1.783 4.780 ( 0.000 0.000 -0.081) 0.081 4.977 ( 0.000 0.000 -4.833) 4.833 5.144 ( 0.000 0.000 -1.000) 1.000 5.244 ( 0.000 0.000 0.628) 0.628 5.341 ( 0.000 0.000 1.267) 1.267 5.437 ( 0.000 0.000 -3.203) 3.203 5.543 ( 0.000 0.000 -1.592) 1.592 5.960 ( 0.000 0.000 -4.084) 4.084 6.099 ( 0.000 0.000 -2.470) 2.470 6.138 ( 0.000 0.000 1.789) 1.789 6.179 ( 0.000 0.000 -0.673) 0.673 6.243 ( 0.000 0.000 9.282) 9.282 6.340 ( 0.000 0.000 0.751) 0.751 6.377 ( 0.000 0.000 10.615) 10.615 6.685 ( 0.000 0.000 12.645) 12.645 6.687 ( -0.000 -0.000 -6.817) 6.817 6.850 ( 0.000 0.000 5.113) 5.113 7.151 ( 0.000 0.000 0.723) 0.723 7.216 ( 0.000 0.000 -11.490) 11.490 7.265 ( 0.000 0.000 -9.900) 9.900 7.270 ( 0.000 0.000 4.092) 4.092 7.291 ( 0.000 0.000 -3.221) 3.221 7.454 ( 0.000 0.000 0.224) 0.224 7.525 ( 0.000 0.000 -6.780) 6.780 7.583 ( 0.000 0.000 -0.245) 0.245 7.888 ( 0.000 0.000 0.361) 0.361 8.140 ( 0.000 0.000 -3.521) 3.521 8.287 ( 0.000 0.000 -1.390) 1.390 8.320 ( 0.000 0.000 0.484) 0.484 8.376 ( 0.000 0.000 3.096) 3.096 8.914 ( 0.000 0.000 1.053) 1.053 9.761 ( 0.000 0.000 0.316) 0.316 9.809 ( -0.000 -0.000 -0.878) 0.878 9.897 ( 0.000 0.000 -4.090) 4.090 9.926 ( -0.000 -0.000 1.466) 1.466 10.038 ( 0.000 0.000 0.698) 0.698 10.193 ( 0.000 0.000 1.933) 1.933 10.394 ( 0.000 0.000 5.465) 5.465 10.425 ( -0.000 -0.000 8.725) 8.725 10.643 ( 0.000 0.000 -5.806) 5.806 11.078 ( 0.000 0.000 0.956) 0.956 12.890 ( 0.000 0.000 -23.705) 23.705 15.334 ( 0.000 0.000 4.674) 4.674 15.441 ( 0.000 0.000 -0.263) 0.263 15.749 ( 0.000 0.000 2.779) 2.779 17.449 ( 0.000 0.000 -0.193) 0.193 18.047 ( 0.000 0.000 7.414) 7.414 18.069 ( 0.000 0.000 -1.185) 1.185 18.237 ( -0.000 -0.000 0.267) 0.267 18.268 ( 0.000 0.000 1.536) 1.536 18.329 ( 0.000 0.000 0.959) 0.959 18.728 ( 0.000 0.000 -0.736) 0.736 19.437 ( 0.000 0.000 6.907) 6.907 ======================= Grid point 24 (11/42) ======================= q-point: (-0.31 -0.06 0.31) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 80 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.246 ( 5.266 0.000 -10.626) 11.859 1.270 ( 8.113 0.000 -7.298) 10.912 1.859 ( -6.451 -0.000 -0.358) 6.461 1.943 ( -0.372 -0.000 0.241) 0.443 2.027 ( 6.783 0.000 -8.258) 10.687 2.112 ( -1.140 -0.000 -0.203) 1.158 2.131 ( -1.508 -0.000 4.990) 5.213 2.218 ( 3.025 0.000 -0.775) 3.123 2.253 ( -7.228 -0.000 -5.960) 9.369 2.332 ( 8.713 -0.000 12.777) 15.465 2.577 ( 7.135 0.000 -5.599) 9.070 2.620 ( -0.902 0.000 -6.464) 6.526 2.742 ( 0.407 0.000 -5.805) 5.820 2.766 ( 7.497 0.000 -4.895) 8.954 2.912 ( 2.082 0.000 -5.263) 5.660 3.124 ( -1.246 -0.000 12.100) 12.164 3.139 ( -10.194 -0.000 5.613) 11.637 3.147 ( -0.059 -0.000 9.010) 9.010 3.241 ( -9.388 -0.000 4.469) 10.398 3.287 ( 0.759 -0.000 6.918) 6.960 3.337 ( 9.851 0.000 -5.546) 11.305 3.674 ( -6.506 -0.000 -1.071) 6.594 3.752 ( 2.240 0.000 0.018) 2.240 3.776 ( -11.133 -0.000 -4.452) 11.991 3.869 ( -1.141 -0.000 4.499) 4.642 3.962 ( -7.656 -0.000 -1.046) 7.727 4.115 ( 8.583 0.000 -5.614) 10.256 4.203 ( 4.844 0.000 -4.503) 6.613 4.315 ( -0.099 -0.000 1.281) 1.285 4.511 ( 11.801 0.000 0.123) 11.802 4.663 ( -4.030 -0.000 5.983) 7.214 5.001 ( -6.360 -0.000 1.163) 6.466 5.033 ( -4.674 -0.000 1.824) 5.018 5.215 ( 7.060 0.000 1.187) 7.159 5.394 ( -11.338 -0.000 8.349) 14.080 5.485 ( -1.519 0.000 -2.040) 2.543 5.615 ( -0.496 -0.000 2.894) 2.937 5.684 ( 1.067 0.000 -4.711) 4.830 5.859 ( 0.186 0.000 -1.520) 1.531 5.880 ( 4.218 -0.000 4.924) 6.484 6.061 ( 4.578 0.000 -0.121) 4.579 6.126 ( 7.158 0.000 0.769) 7.199 6.153 ( -0.246 0.000 -5.227) 5.232 6.231 ( 2.789 0.000 -7.922) 8.399 6.358 ( 0.036 0.000 -3.652) 3.652 6.459 ( -9.488 -0.000 -2.241) 9.749 6.820 ( -8.621 -0.000 5.658) 10.312 6.875 ( -3.470 -0.000 -0.794) 3.560 6.927 ( -0.884 -0.000 0.355) 0.952 7.094 ( 3.206 -0.000 3.205) 4.533 7.204 ( 14.712 0.000 -0.747) 14.731 7.374 ( 4.193 0.000 -1.828) 4.574 7.537 ( -1.214 -0.000 -0.200) 1.231 7.539 ( -0.828 -0.000 0.439) 0.937 7.751 ( -3.135 0.000 -3.168) 4.457 7.805 ( -2.341 0.000 -4.081) 4.704 7.988 ( -2.164 -0.000 -1.959) 2.920 7.989 ( 5.246 -0.000 5.283) 7.445 8.315 ( 0.780 0.000 -4.149) 4.221 8.338 ( 0.234 0.000 -0.798) 0.832 8.360 ( 2.014 0.000 -4.698) 5.112 8.778 ( -1.850 -0.000 5.313) 5.626 9.802 ( -2.276 -0.000 -1.694) 2.838 9.844 ( -0.245 -0.000 1.618) 1.636 9.885 ( 1.090 0.000 -1.515) 1.866 9.976 ( 0.768 0.000 -1.941) 2.088 9.977 ( 0.760 0.000 -2.492) 2.605 10.091 ( -1.087 -0.000 4.366) 4.500 10.124 ( 1.263 -0.000 2.321) 2.642 10.145 ( 0.793 -0.000 5.868) 5.921 10.938 ( -0.309 -0.000 1.111) 1.154 10.946 ( 0.202 -0.000 1.342) 1.358 14.560 ( 5.788 0.000 5.393) 7.911 14.849 ( -27.357 -0.000 -15.011) 31.204 15.509 ( 4.003 -0.000 6.558) 7.683 15.651 ( 0.344 -0.000 4.407) 4.420 17.234 ( 6.121 0.000 -0.468) 6.139 17.600 ( -8.110 -0.000 0.242) 8.113 17.875 ( 0.515 0.000 -2.700) 2.748 18.062 ( -3.248 -0.000 3.008) 4.427 18.385 ( 13.181 0.000 2.325) 13.384 18.577 ( 17.749 0.000 5.412) 18.556 18.869 ( -8.310 -0.000 -2.923) 8.809 18.911 ( -4.610 -0.000 -2.823) 5.406 ======================= Grid point 25 (12/42) ======================= q-point: (-0.31 -0.06 0.56) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 128 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.372 ( 2.029 3.771 -9.994) 10.873 1.526 ( 8.220 5.391 -4.015) 10.618 1.711 ( -2.291 -2.981 3.248) 4.968 1.875 ( -5.718 0.275 4.559) 7.318 1.907 ( -8.692 -4.813 -7.093) 12.207 2.074 ( 0.881 -4.642 4.867) 6.784 2.171 ( 1.613 -0.028 -6.763) 6.953 2.251 ( -1.206 1.884 -1.157) 2.518 2.393 ( -3.693 1.355 -1.613) 4.252 2.421 ( 6.385 5.540 -4.079) 9.386 2.606 ( 5.084 -1.041 -4.785) 7.059 2.674 ( 3.414 -1.449 -4.814) 6.077 2.759 ( 8.156 -2.638 -0.267) 8.576 2.815 ( -4.306 -4.359 -0.767) 6.175 2.930 ( -1.831 -2.805 -3.444) 4.804 2.993 ( -5.624 5.370 -1.327) 7.889 3.131 ( -0.855 1.596 11.516) 11.657 3.196 ( 3.447 2.333 -2.382) 4.795 3.219 ( 3.238 6.854 2.798) 8.081 3.336 ( -7.873 -5.057 8.448) 12.607 3.410 ( 2.831 2.945 1.193) 4.256 3.519 ( -5.938 0.855 3.487) 6.939 3.600 ( 2.955 0.704 -2.008) 3.641 3.729 ( 1.439 -1.329 4.391) 4.808 3.880 ( -3.303 3.643 -2.551) 5.540 3.996 ( -2.795 -0.068 1.741) 3.294 4.245 ( 3.281 1.803 -6.279) 7.311 4.319 ( 5.596 5.390 -3.100) 8.366 4.404 ( 4.756 0.900 3.464) 5.952 4.536 ( -4.482 0.177 5.461) 7.067 4.729 ( 5.297 -4.338 -1.604) 7.032 4.799 ( -4.259 -5.028 -0.453) 6.605 4.936 ( -6.165 -5.475 4.082) 9.200 4.944 ( -2.636 -2.571 4.355) 5.703 5.324 ( 1.839 -5.757 -0.071) 6.044 5.343 ( -1.666 -4.907 0.677) 5.226 5.673 ( -2.171 3.840 -4.284) 6.150 5.799 ( -2.631 8.708 2.525) 9.441 5.868 ( 7.024 -0.532 1.223) 7.149 6.029 ( 1.249 1.909 6.574) 6.959 6.148 ( -5.052 -1.081 -2.061) 5.562 6.169 ( 10.190 -4.825 0.150) 11.275 6.248 ( 0.215 -0.070 -0.831) 0.861 6.278 ( 3.767 -1.370 -0.778) 4.083 6.302 ( 0.887 -2.848 -8.175) 8.703 6.418 ( 5.718 -0.409 -3.925) 6.948 6.612 ( -6.204 -0.411 6.015) 8.651 6.741 ( -3.157 -0.185 5.562) 6.398 7.036 ( -1.216 5.872 -2.228) 6.397 7.126 ( -0.894 1.237 2.489) 2.920 7.411 ( -4.560 -1.216 -1.219) 4.875 7.425 ( 4.317 -0.663 0.225) 4.374 7.512 ( 0.974 2.082 -2.684) 3.534 7.554 ( -0.252 3.786 -1.212) 3.983 7.694 ( -2.586 -2.368 -5.360) 6.405 7.786 ( 2.026 2.215 -4.377) 5.307 7.901 ( -2.688 -2.283 -1.645) 3.891 8.132 ( 3.724 1.830 6.469) 7.685 8.316 ( -0.786 -0.967 -2.090) 2.434 8.350 ( 1.035 0.346 -0.828) 1.370 8.410 ( 1.321 0.045 -6.638) 6.768 8.734 ( -1.511 0.267 7.577) 7.730 9.769 ( 0.429 -0.840 -1.036) 1.401 9.836 ( 0.525 -0.574 2.524) 2.641 9.897 ( -0.298 -0.361 -2.771) 2.810 10.011 ( 1.323 0.618 -1.547) 2.127 10.017 ( 1.341 1.214 -0.595) 1.904 10.067 ( -1.322 0.140 3.526) 3.769 10.119 ( 0.594 -1.054 4.204) 4.374 10.173 ( -0.273 0.863 4.935) 5.017 10.869 ( -2.282 -1.722 -3.435) 4.469 10.974 ( -0.914 2.065 1.727) 2.843 14.198 ( -6.913 -10.549 -23.779) 26.916 14.869 ( 7.726 5.994 9.770) 13.823 15.498 ( -8.538 -2.339 0.650) 8.876 15.600 ( 4.169 -1.379 5.032) 6.678 17.449 ( 6.178 2.867 -1.138) 6.905 17.541 ( -8.340 9.222 3.481) 12.912 17.975 ( 5.557 6.700 -1.641) 8.858 18.067 ( -2.783 4.050 3.316) 5.929 18.446 ( -13.823 -10.244 -1.585) 17.278 18.540 ( 16.100 -11.866 2.916) 20.212 18.793 ( -5.689 1.270 -3.343) 6.720 19.026 ( 6.548 4.315 8.351) 11.456 ======================= Grid point 28 (13/42) ======================= q-point: ( 0.44 -0.06 -0.44) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 80 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.336 ( -2.295 -0.000 14.172) 14.357 1.436 ( -4.045 -0.000 4.327) 5.924 1.747 ( 2.800 0.000 -2.756) 3.929 1.872 ( 5.197 0.000 -7.597) 9.205 2.038 ( 3.568 -0.000 6.427) 7.352 2.081 ( 0.386 0.000 -1.238) 1.297 2.143 ( 0.787 0.000 -1.272) 1.496 2.258 ( -6.806 -0.000 2.504) 7.252 2.335 ( -4.554 -0.000 -0.506) 4.583 2.420 ( 4.506 0.000 2.941) 5.380 2.596 ( -1.243 -0.000 5.818) 5.949 2.648 ( -9.524 -0.000 -4.726) 10.632 2.869 ( 9.204 0.000 -4.189) 10.112 2.891 ( 0.497 -0.000 2.153) 2.210 2.911 ( 7.552 0.000 -2.400) 7.924 2.930 ( -7.347 -0.000 8.681) 11.373 3.058 ( -5.842 -0.000 9.707) 11.329 3.103 ( 1.778 0.000 -8.603) 8.785 3.258 ( -3.070 0.000 -4.771) 5.673 3.351 ( -4.004 0.000 -4.809) 6.258 3.375 ( 16.681 0.000 -3.847) 17.119 3.512 ( -4.264 -0.000 0.200) 4.269 3.645 ( 0.727 -0.000 4.754) 4.809 3.759 ( 6.419 0.000 1.967) 6.714 3.813 ( -3.980 -0.000 -3.176) 5.091 3.904 ( -2.548 0.000 -3.572) 4.388 4.242 ( -0.157 -0.000 4.201) 4.204 4.282 ( -5.398 -0.000 5.608) 7.784 4.402 ( -6.690 -0.000 -4.988) 8.344 4.534 ( 6.323 0.000 -5.568) 8.425 4.773 ( -9.770 -0.000 2.198) 10.014 4.894 ( 8.993 0.000 -2.185) 9.255 4.945 ( -1.169 -0.000 0.485) 1.265 5.024 ( 12.620 0.000 -2.959) 12.962 5.382 ( 7.642 0.000 1.538) 7.795 5.465 ( -8.171 -0.000 -2.609) 8.578 5.623 ( -2.336 -0.000 1.396) 2.721 5.641 ( 2.687 0.000 -0.704) 2.778 5.895 ( -2.123 0.000 -2.436) 3.231 5.989 ( -4.106 0.000 -7.598) 8.637 6.145 ( 0.817 -0.000 5.618) 5.677 6.245 ( -11.291 -0.000 -1.474) 11.387 6.246 ( 5.463 0.000 -1.600) 5.692 6.293 ( -7.111 -0.000 -1.567) 7.281 6.366 ( -4.130 -0.000 10.428) 11.216 6.410 ( -5.297 -0.000 3.751) 6.491 6.626 ( 7.571 0.000 -6.209) 9.791 6.733 ( 6.470 0.000 -3.775) 7.491 6.951 ( -0.428 -0.000 4.165) 4.187 7.110 ( 1.234 0.000 -3.015) 3.258 7.423 ( -0.346 -0.000 1.442) 1.483 7.442 ( 0.448 -0.000 1.101) 1.189 7.487 ( -0.515 -0.000 0.882) 1.022 7.496 ( 1.686 0.000 -0.070) 1.688 7.728 ( 4.494 -0.000 5.230) 6.895 7.752 ( -3.045 -0.000 3.961) 4.996 7.930 ( 2.783 0.000 1.598) 3.209 8.106 ( -5.374 0.000 -5.945) 8.014 8.337 ( -0.966 -0.000 0.848) 1.285 8.338 ( 0.198 -0.000 0.758) 0.783 8.409 ( -2.066 -0.000 7.311) 7.597 8.730 ( 2.208 0.000 -7.178) 7.510 9.780 ( -0.646 -0.000 1.586) 1.712 9.846 ( -0.523 0.000 -2.415) 2.471 9.901 ( -0.269 -0.000 2.032) 2.050 10.003 ( -1.389 -0.000 2.223) 2.621 10.003 ( -1.522 -0.000 0.643) 1.652 10.062 ( 1.345 0.000 -3.865) 4.092 10.144 ( -0.397 0.000 -3.476) 3.498 10.152 ( 0.258 0.000 -5.635) 5.641 10.913 ( 2.094 0.000 1.112) 2.370 10.925 ( 2.330 0.000 0.838) 2.476 14.380 ( 13.281 -0.000 17.122) 21.669 14.754 ( -11.385 -0.000 -2.615) 11.681 15.530 ( 9.569 0.000 -1.810) 9.739 15.621 ( -5.629 0.000 -5.679) 7.996 17.406 ( -8.911 -0.000 0.003) 8.911 17.414 ( 8.238 0.000 -0.352) 8.245 17.901 ( -2.124 -0.000 2.070) 2.966 18.029 ( 0.372 0.000 -4.648) 4.662 18.614 ( 13.576 0.000 1.398) 13.648 18.630 ( -0.943 -0.000 1.388) 1.678 18.832 ( -4.288 -0.000 -2.604) 5.017 18.919 ( -11.920 -0.000 -7.170) 13.910 ======================= Grid point 29 (14/42) ======================= q-point: ( 0.44 -0.06 -0.19) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 80 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.294 ( -3.536 3.536 11.714) 12.737 1.342 ( -6.779 6.779 5.295) 10.953 1.812 ( 4.757 -4.757 -1.923) 6.997 1.926 ( 1.348 -1.348 2.913) 3.481 2.074 ( 3.267 -3.267 0.106) 4.622 2.091 ( 1.798 -1.798 -13.308) 13.548 2.097 ( -4.762 4.762 8.607) 10.928 2.234 ( -4.683 4.683 4.235) 7.861 2.346 ( -0.648 0.648 10.020) 10.062 2.424 ( -1.614 1.614 -0.106) 2.286 2.520 ( 1.777 -1.777 2.285) 3.397 2.536 ( -4.406 4.406 0.027) 6.232 2.695 ( 1.694 -1.694 5.772) 6.249 2.946 ( 5.534 -5.534 -2.687) 8.275 2.958 ( -9.613 9.613 10.884) 17.415 3.043 ( -0.073 0.073 3.111) 3.113 3.111 ( -0.071 0.071 -10.185) 10.186 3.115 ( 4.674 -4.674 -4.710) 8.117 3.188 ( 0.498 -0.498 -11.056) 11.079 3.344 ( -2.813 2.813 -6.692) 7.785 3.387 ( -3.628 3.628 -0.283) 5.139 3.625 ( 3.730 -3.730 -0.080) 5.276 3.647 ( 6.695 -6.695 3.371) 10.051 3.749 ( 2.653 -2.653 -6.318) 7.348 3.969 ( 2.370 -2.370 0.965) 3.487 4.007 ( -7.373 7.373 -2.689) 10.769 4.165 ( -4.221 4.221 7.039) 9.229 4.173 ( -0.271 0.271 4.648) 4.664 4.372 ( -1.390 1.390 0.558) 2.044 4.533 ( -5.612 5.612 -1.057) 8.007 4.627 ( 3.056 -3.056 -5.796) 7.230 4.918 ( 5.986 -5.986 0.096) 8.466 4.998 ( 3.235 -3.235 -3.301) 5.642 5.205 ( -2.199 2.199 0.036) 3.110 5.231 ( 12.476 -12.476 -6.563) 18.825 5.472 ( 3.729 -3.729 0.778) 5.330 5.674 ( -3.924 3.924 -3.136) 6.375 5.766 ( -0.198 0.198 5.578) 5.586 5.860 ( -5.558 5.558 3.277) 8.516 5.873 ( -1.241 1.241 -4.708) 5.025 6.068 ( 0.054 -0.054 -5.386) 5.387 6.139 ( -3.542 3.542 0.772) 5.068 6.208 ( -2.232 2.232 7.459) 8.100 6.263 ( -2.431 2.431 7.159) 7.941 6.337 ( 1.197 -1.197 2.218) 2.790 6.373 ( 5.225 -5.225 1.840) 7.615 6.738 ( 4.612 -4.612 -4.655) 8.012 6.831 ( 4.379 -4.379 -5.104) 8.025 7.006 ( -3.161 3.161 0.665) 4.520 7.139 ( -1.117 1.117 -2.826) 3.237 7.272 ( -7.578 7.578 1.767) 10.862 7.424 ( -3.708 3.708 2.137) 5.663 7.496 ( 2.614 -2.614 -0.440) 3.723 7.565 ( -0.817 0.817 0.904) 1.468 7.755 ( 2.751 -2.751 4.935) 6.284 7.761 ( -0.218 0.218 3.462) 3.476 7.957 ( 2.055 -2.055 1.907) 3.476 8.048 ( -3.701 3.701 -5.515) 7.603 8.325 ( -0.853 0.853 2.958) 3.194 8.331 ( 0.387 -0.387 1.477) 1.575 8.380 ( -1.310 1.310 5.189) 5.509 8.764 ( 1.120 -1.120 -6.141) 6.342 9.784 ( 1.366 -1.366 1.644) 2.537 9.833 ( 0.311 -0.311 -2.005) 2.053 9.898 ( -0.435 0.435 1.704) 1.812 9.982 ( -0.997 0.997 1.880) 2.350 9.990 ( -0.874 0.874 1.731) 2.127 10.092 ( 0.497 -0.497 -4.245) 4.303 10.107 ( 0.104 -0.104 -3.215) 3.218 10.167 ( -0.909 0.909 -5.015) 5.177 10.913 ( 1.563 -1.563 1.176) 2.504 10.968 ( -1.073 1.073 -2.523) 2.944 14.450 ( 12.011 -12.011 15.515) 23.005 14.766 ( 0.273 -0.273 -2.256) 2.289 15.525 ( -2.138 2.138 -5.810) 6.550 15.637 ( 3.183 -3.183 -3.916) 5.966 17.306 ( -5.848 5.848 0.730) 8.303 17.642 ( -0.312 0.312 -4.132) 4.156 17.894 ( -1.981 1.981 2.470) 3.734 18.156 ( -2.105 2.105 -1.097) 3.172 18.234 ( -0.898 0.898 -2.327) 2.651 18.726 ( 10.133 -10.133 2.561) 14.557 18.778 ( -9.597 9.597 -4.292) 14.234 18.926 ( 0.152 -0.152 0.249) 0.329 ======================= Grid point 31 (15/42) ======================= q-point: ( 0.44 -0.06 0.31) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 80 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.346 ( 2.744 -2.744 3.061) 4.942 1.524 ( 9.638 -9.638 8.273) 15.945 1.740 ( -2.946 2.946 -2.727) 4.979 1.792 ( -5.433 5.433 0.008) 7.683 1.855 ( 0.268 -0.268 -3.543) 3.563 2.079 ( -0.736 0.736 -4.253) 4.378 2.222 ( -0.683 0.683 3.824) 3.944 2.247 ( -0.945 0.945 -2.415) 2.760 2.325 ( 1.742 -1.742 0.247) 2.476 2.511 ( -0.117 0.117 -1.176) 1.188 2.557 ( 3.094 -3.094 4.042) 5.957 2.742 ( -1.236 1.236 6.052) 6.299 2.827 ( -0.200 0.200 2.202) 2.220 2.857 ( -4.892 4.892 5.207) 8.658 2.871 ( 3.895 -3.895 1.154) 5.629 2.951 ( 6.404 -6.404 -6.570) 11.189 3.082 ( -3.412 3.412 6.146) 7.814 3.162 ( 5.243 -5.243 -1.163) 7.505 3.171 ( 7.701 -7.701 -5.426) 12.168 3.286 ( -3.227 3.227 -2.344) 5.130 3.427 ( 1.269 -1.269 -6.849) 7.080 3.481 ( -5.091 5.091 3.011) 7.804 3.705 ( -0.835 0.835 2.178) 2.477 3.738 ( -5.729 5.729 -1.876) 8.316 3.928 ( 2.207 -2.207 2.267) 3.858 3.929 ( -1.718 1.718 1.178) 2.700 4.309 ( -1.627 1.627 4.077) 4.682 4.375 ( 0.089 -0.089 -3.786) 3.789 4.436 ( 3.244 -3.244 -4.328) 6.307 4.510 ( 1.411 -1.411 -3.384) 3.929 4.577 ( 0.878 -0.878 -2.033) 2.382 4.876 ( -3.679 3.679 2.057) 5.594 4.930 ( -2.144 2.144 -0.702) 3.112 4.974 ( -1.831 1.831 3.337) 4.224 5.215 ( 2.782 -2.782 -0.808) 4.017 5.482 ( -5.098 5.098 -1.267) 7.320 5.621 ( 2.252 -2.252 0.958) 3.326 5.761 ( 0.908 -0.908 -1.528) 1.996 5.958 ( 3.162 -3.162 -3.501) 5.679 6.032 ( -3.979 3.979 -3.073) 6.411 6.063 ( 0.876 -0.876 -5.823) 5.953 6.206 ( 2.663 -2.663 -3.021) 4.827 6.346 ( -1.470 1.470 10.129) 10.340 6.387 ( -5.385 5.385 0.373) 7.624 6.410 ( -7.590 7.590 -2.149) 10.947 6.525 ( -0.891 0.891 -2.870) 3.135 6.535 ( -3.935 3.935 3.998) 6.852 6.704 ( 0.328 -0.328 -5.877) 5.896 6.952 ( 4.664 -4.664 3.864) 7.645 7.110 ( 1.593 -1.593 -2.289) 3.212 7.305 ( 4.070 -4.070 2.212) 6.167 7.407 ( 6.376 -6.376 1.606) 9.158 7.490 ( -1.703 1.703 0.465) 2.452 7.578 ( 1.199 -1.199 -0.265) 1.716 7.633 ( 1.663 -1.663 7.056) 7.438 7.839 ( -0.788 0.788 5.215) 5.333 7.858 ( -0.172 0.172 0.860) 0.894 8.201 ( -2.035 2.035 -8.101) 8.598 8.309 ( -0.590 0.590 1.953) 2.123 8.362 ( 0.086 -0.086 -0.622) 0.633 8.434 ( -0.782 0.782 8.209) 8.283 8.702 ( 1.205 -1.205 -8.395) 8.566 9.802 ( -2.060 2.060 -0.191) 2.920 9.851 ( -0.691 0.691 -1.921) 2.156 9.895 ( -0.224 0.224 3.150) 3.166 10.030 ( -0.241 0.241 1.671) 1.706 10.038 ( -0.212 0.212 0.934) 0.981 10.042 ( 0.596 -0.596 -4.228) 4.311 10.129 ( -0.366 0.366 -4.772) 4.800 10.159 ( 0.897 -0.897 -4.866) 5.029 10.830 ( 0.676 -0.676 4.350) 4.454 10.924 ( 3.298 -3.298 0.842) 4.739 14.179 ( -3.919 3.919 16.134) 17.059 15.028 ( -3.855 3.855 -5.785) 7.949 15.317 ( 5.434 -5.434 4.366) 8.839 15.689 ( -3.420 3.420 -5.467) 7.300 17.347 ( 7.658 -7.658 -1.239) 10.900 17.560 ( -3.854 3.854 0.520) 5.475 18.034 ( 0.657 -0.657 -4.774) 4.863 18.137 ( 0.678 -0.678 2.231) 2.429 18.141 ( 2.675 -2.675 -0.269) 3.793 18.609 ( 8.956 -8.956 2.750) 12.961 18.882 ( -12.115 12.115 -5.053) 17.863 19.119 ( -1.577 1.577 -7.249) 7.584 ======================= Grid point 33 (16/42) ======================= q-point: ( 0.19 -0.06 -0.19) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 80 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.583 ( -14.167 -0.000 11.424) 18.199 0.831 ( -21.707 -0.000 13.288) 25.451 1.264 ( -26.968 -0.000 25.867) 37.368 1.815 ( 1.626 0.000 1.231) 2.040 1.842 ( -2.217 -0.000 4.705) 5.201 1.947 ( -6.990 -0.000 0.599) 7.016 2.183 ( 2.185 0.000 -3.021) 3.729 2.264 ( -3.232 -0.000 -1.374) 3.512 2.282 ( -2.841 0.000 -3.886) 4.814 2.408 ( 4.231 -0.000 6.151) 7.465 2.471 ( -1.851 -0.000 2.611) 3.200 2.515 ( 6.822 0.000 4.255) 8.040 2.640 ( 2.637 -0.000 4.447) 5.170 2.707 ( 4.894 0.000 -6.874) 8.438 2.831 ( -2.532 0.000 -6.422) 6.903 2.932 ( -7.730 -0.000 10.094) 12.713 3.284 ( 14.433 0.000 -0.341) 14.437 3.422 ( 5.434 0.000 -4.083) 6.797 3.534 ( 1.735 0.000 -6.157) 6.397 3.542 ( 6.818 0.000 3.654) 7.735 3.574 ( 4.985 0.000 -0.876) 5.061 3.710 ( 0.413 0.000 -1.859) 1.904 3.782 ( -4.292 0.000 -7.035) 8.241 3.789 ( -2.104 0.000 -6.714) 7.036 3.837 ( 1.240 0.000 0.569) 1.365 3.931 ( -3.904 -0.000 3.096) 4.983 3.956 ( -13.527 -0.000 1.751) 13.640 4.216 ( 11.276 0.000 -5.975) 12.761 4.577 ( -1.344 0.000 -7.228) 7.352 4.705 ( -5.107 0.000 -8.164) 9.630 4.828 ( 5.379 0.000 -2.132) 5.786 4.912 ( 7.917 -0.000 11.630) 14.069 4.991 ( 3.187 0.000 2.517) 4.061 5.207 ( -11.339 -0.000 1.018) 11.385 5.265 ( 9.308 0.000 6.411) 11.302 5.402 ( 0.712 -0.000 1.700) 1.843 5.543 ( -7.307 -0.000 1.682) 7.498 5.783 ( 4.575 0.000 -0.636) 4.620 5.865 ( 1.629 -0.000 5.363) 5.605 5.877 ( 2.868 0.000 -5.315) 6.040 6.089 ( -9.007 -0.000 -3.900) 9.815 6.149 ( -7.828 -0.000 -1.046) 7.898 6.173 ( -6.116 -0.000 -1.220) 6.236 6.214 ( 3.321 0.000 0.054) 3.321 6.254 ( -4.159 -0.000 0.929) 4.261 6.510 ( 1.749 0.000 -4.468) 4.798 6.672 ( -0.348 -0.000 4.205) 4.220 6.994 ( 6.735 0.000 -0.424) 6.749 7.023 ( 5.240 0.000 -4.799) 7.105 7.203 ( -11.445 -0.000 -5.119) 12.538 7.238 ( -1.068 -0.000 3.277) 3.446 7.260 ( -7.168 -0.000 -3.151) 7.830 7.487 ( 6.402 0.000 1.442) 6.563 7.496 ( -0.338 -0.000 2.258) 2.283 7.557 ( 5.053 0.000 4.569) 6.813 7.695 ( 2.230 0.000 0.501) 2.286 7.979 ( 3.145 0.000 -0.309) 3.160 8.096 ( -3.412 -0.000 0.241) 3.420 8.153 ( -4.762 -0.000 1.034) 4.873 8.282 ( -0.803 -0.000 1.227) 1.466 8.305 ( -3.005 -0.000 -0.374) 3.028 8.868 ( -1.559 -0.000 -0.411) 1.612 9.708 ( 1.174 -0.000 1.652) 2.027 9.894 ( 0.381 -0.000 2.075) 2.110 9.905 ( 0.565 0.000 -0.384) 0.683 9.939 ( -0.794 0.000 -1.046) 1.313 9.946 ( -1.206 -0.000 -0.749) 1.420 10.235 ( -5.402 0.000 -6.902) 8.764 10.254 ( 0.422 0.000 -2.599) 2.633 10.464 ( 0.630 0.000 -6.812) 6.841 10.890 ( 6.710 -0.000 7.724) 10.232 10.949 ( 3.261 0.000 0.310) 3.276 13.680 ( 32.464 -0.000 48.256) 58.160 14.673 ( -2.284 -0.000 -0.831) 2.430 15.719 ( -3.436 -0.000 -3.090) 4.621 15.918 ( 5.971 0.000 -6.404) 8.756 17.222 ( -6.726 -0.000 0.117) 6.727 17.615 ( 8.336 0.000 -0.298) 8.341 17.804 ( -1.136 -0.000 0.910) 1.456 18.232 ( -0.160 0.000 -4.214) 4.217 18.453 ( -12.710 -0.000 -0.895) 12.742 18.781 ( 3.702 0.000 -0.309) 3.715 18.866 ( 2.244 0.000 0.063) 2.245 19.124 ( -20.610 0.000 -25.662) 32.914 ======================= Grid point 35 (17/42) ======================= q-point: ( 0.19 -0.06 0.31) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 128 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.122 ( 8.577 16.361 0.538) 18.481 1.317 ( 1.619 20.011 4.882) 20.662 1.711 ( -8.756 -2.249 2.704) 9.436 1.782 ( -10.427 4.839 6.892) 13.403 1.849 ( 0.356 3.687 3.879) 5.364 1.951 ( -9.441 2.880 1.349) 9.962 2.027 ( -4.490 2.096 -0.504) 4.981 2.073 ( -8.223 -0.262 2.245) 8.528 2.365 ( 2.850 2.733 1.011) 4.076 2.432 ( 5.566 1.343 -4.737) 7.432 2.488 ( 8.981 -3.825 1.058) 9.819 2.573 ( -0.172 -1.504 1.049) 1.842 2.708 ( 3.957 0.264 6.279) 7.427 2.758 ( -6.148 -5.833 2.480) 8.830 2.788 ( -0.628 -0.041 -0.548) 0.834 2.948 ( 7.499 9.522 -2.584) 12.392 3.136 ( -4.905 -3.045 2.585) 6.326 3.214 ( -2.510 6.448 4.917) 8.488 3.437 ( -0.411 -4.474 -2.959) 5.380 3.462 ( 2.825 -6.115 -3.143) 7.433 3.580 ( 9.802 -7.156 -3.055) 12.515 3.652 ( 2.140 -9.744 -3.134) 10.457 3.690 ( 7.221 -6.561 -0.820) 9.791 3.831 ( 0.022 -0.959 2.015) 2.232 3.872 ( -3.236 -6.442 3.785) 8.142 3.953 ( -2.476 1.322 -5.335) 6.028 4.135 ( -4.996 9.971 -1.378) 11.238 4.339 ( 12.698 4.995 -5.453) 14.694 4.621 ( -2.742 4.063 -5.064) 7.048 4.678 ( -0.994 -4.861 -0.981) 5.057 4.705 ( -2.908 -1.947 1.813) 3.941 4.784 ( -0.569 2.358 -0.681) 2.520 4.956 ( 1.170 -3.692 4.695) 6.086 5.095 ( 3.005 -6.028 -0.634) 6.765 5.337 ( -0.825 -1.779 -0.456) 2.014 5.364 ( -7.623 9.160 -0.152) 11.919 5.541 ( -5.275 -4.933 0.242) 7.226 5.643 ( -9.432 3.908 4.819) 11.289 5.866 ( 6.994 5.143 1.104) 8.751 6.028 ( 4.833 -2.000 2.700) 5.886 6.133 ( -0.667 -1.036 -2.389) 2.688 6.257 ( -4.211 6.289 0.396) 7.579 6.297 ( -2.355 8.313 -5.941) 10.486 6.345 ( -0.521 5.521 -2.408) 6.046 6.377 ( -0.235 1.690 -7.826) 8.010 6.541 ( 5.985 3.588 -4.121) 8.104 6.764 ( 2.510 -7.586 -0.331) 7.998 6.847 ( 1.252 -3.104 -4.556) 5.653 6.949 ( 6.873 -2.970 1.588) 7.654 7.184 ( 1.364 -11.887 8.952) 14.943 7.234 ( 1.661 -2.187 7.496) 7.983 7.267 ( 0.381 0.719 -2.294) 2.434 7.401 ( -5.029 0.833 2.119) 5.521 7.524 ( 0.141 2.380 4.451) 5.049 7.555 ( -3.065 2.202 -0.242) 3.782 7.588 ( -2.283 1.008 0.527) 2.550 7.874 ( 0.901 -5.193 0.469) 5.292 8.132 ( 0.566 -0.630 2.938) 3.058 8.297 ( -0.618 4.729 0.412) 4.787 8.317 ( 0.413 1.472 -0.022) 1.529 8.388 ( -1.197 4.458 -3.165) 5.597 8.915 ( -0.048 1.779 -1.573) 2.375 9.727 ( 1.701 1.856 0.781) 2.636 9.849 ( -2.196 -2.598 0.198) 3.408 9.897 ( 0.051 0.389 3.614) 3.635 9.936 ( -0.956 0.689 -1.260) 1.726 10.015 ( 1.789 1.338 -0.718) 2.347 10.202 ( -0.574 -1.765 -1.999) 2.728 10.360 ( 2.209 1.805 -7.191) 7.737 10.436 ( -0.473 -1.312 -7.076) 7.212 10.676 ( -2.916 -3.716 6.760) 8.247 10.973 ( 7.785 -6.344 1.918) 10.224 13.170 ( -22.273 11.200 21.329) 32.809 15.048 ( 17.738 6.772 -1.080) 19.018 15.590 ( -5.664 -15.456 -2.192) 16.606 15.783 ( -2.543 4.145 -2.922) 5.673 17.431 ( 1.479 6.410 0.069) 6.579 17.666 ( 18.776 -14.099 -1.808) 23.550 17.931 ( 7.160 6.076 0.556) 9.407 18.243 ( 0.431 0.122 -4.095) 4.119 18.415 ( -9.486 -12.061 0.174) 15.346 18.638 ( -6.372 10.758 -1.285) 12.570 18.756 ( -9.010 4.023 -1.115) 9.930 19.404 ( 2.993 0.799 -8.481) 9.029 ======================= Grid point 37 (18/42) ======================= q-point: (-0.12 -0.12 0.12) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 42 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.935 ( -0.000 0.000 -15.919) 15.919 0.935 ( -0.000 0.000 -15.919) 15.919 1.500 ( -0.000 0.000 -28.020) 28.020 1.893 ( -0.000 0.000 -3.406) 3.406 1.893 ( -0.000 0.000 -3.406) 3.406 2.018 ( -0.000 0.000 -11.315) 11.315 2.159 ( 0.000 -0.000 3.026) 3.026 2.266 ( -0.000 0.000 -7.184) 7.184 2.266 ( -0.000 0.000 -7.184) 7.184 2.415 ( 0.000 -0.000 4.808) 4.808 2.510 ( 0.000 -0.000 13.884) 13.884 2.510 ( 0.000 -0.000 13.884) 13.884 2.652 ( -0.000 0.000 -10.577) 10.577 2.782 ( -0.000 0.000 -2.584) 2.584 2.782 ( -0.000 0.000 -2.584) 2.584 2.964 ( -0.000 0.000 -10.383) 10.383 3.366 ( 0.000 -0.000 7.879) 7.879 3.366 ( 0.000 -0.000 10.080) 10.080 3.366 ( 0.000 -0.000 10.080) 10.080 3.535 ( 0.000 -0.000 8.817) 8.817 3.535 ( 0.000 -0.000 8.817) 8.817 3.671 ( -0.000 0.000 -0.696) 0.696 3.691 ( 0.000 -0.000 1.059) 1.059 3.773 ( -0.000 0.000 -9.263) 9.263 3.859 ( -0.000 0.000 -6.902) 6.902 3.991 ( -0.000 0.000 -4.218) 4.218 3.991 ( -0.000 0.000 -4.218) 4.218 4.169 ( 0.000 -0.000 12.315) 12.315 4.391 ( 0.000 -0.000 5.646) 5.646 4.391 ( 0.000 -0.000 5.646) 5.646 4.823 ( 0.000 -0.000 4.650) 4.650 5.071 ( -0.000 0.000 -0.523) 0.523 5.130 ( -0.000 0.000 -1.245) 1.245 5.130 ( -0.000 0.000 -1.245) 1.245 5.426 ( -0.000 0.000 -2.234) 2.234 5.518 ( -0.000 0.000 -4.520) 4.520 5.601 ( -0.000 0.000 -6.758) 6.758 5.781 ( 0.000 -0.000 11.408) 11.408 5.851 ( -0.000 0.000 -0.938) 0.938 5.912 ( 0.000 -0.000 1.565) 1.565 5.995 ( -0.000 0.000 -0.680) 0.680 5.995 ( -0.000 0.000 -0.680) 0.680 6.097 ( -0.000 0.000 -2.147) 2.147 6.218 ( 0.000 -0.000 5.524) 5.524 6.276 ( -0.000 0.000 -3.923) 3.923 6.614 ( -0.000 0.000 -1.502) 1.502 6.764 ( -0.000 0.000 -5.764) 5.764 6.764 ( -0.000 0.000 -5.764) 5.764 7.085 ( 0.000 -0.000 4.796) 4.796 7.085 ( 0.000 -0.000 4.796) 4.796 7.110 ( 0.000 -0.000 3.208) 3.208 7.231 ( -0.000 0.000 -5.490) 5.490 7.536 ( -0.000 0.000 -1.308) 1.308 7.536 ( -0.000 0.000 -1.308) 1.308 7.765 ( -0.000 0.000 -2.909) 2.909 7.765 ( -0.000 0.000 -2.909) 2.909 7.996 ( 0.000 -0.000 0.304) 0.304 8.018 ( 0.000 -0.000 5.346) 5.346 8.146 ( -0.000 0.000 -7.413) 7.413 8.308 ( -0.000 0.000 -1.775) 1.775 8.308 ( -0.000 0.000 -1.775) 1.775 8.847 ( 0.000 -0.000 0.815) 0.815 9.782 ( -0.000 0.000 -3.404) 3.404 9.881 ( 0.000 -0.000 1.878) 1.878 9.881 ( 0.000 -0.000 1.878) 1.878 9.934 ( -0.000 0.000 -0.951) 0.951 9.934 ( -0.000 0.000 -0.951) 0.951 10.113 ( 0.000 -0.000 0.109) 0.109 10.201 ( 0.000 -0.000 4.315) 4.315 10.296 ( 0.000 -0.000 9.563) 9.563 10.970 ( 0.000 -0.000 1.087) 1.087 10.970 ( 0.000 -0.000 1.087) 1.087 14.596 ( 0.000 -0.000 3.831) 3.831 15.199 ( -0.000 0.000 -8.893) 8.893 15.592 ( 0.000 -0.000 5.650) 5.650 15.592 ( 0.000 -0.000 5.650) 5.650 17.150 ( -0.000 0.000 -0.511) 0.511 17.723 ( 0.000 -0.000 0.569) 0.569 17.822 ( -0.000 0.000 -1.966) 1.966 18.246 ( 0.000 -0.000 1.668) 1.668 18.246 ( 0.000 -0.000 1.668) 1.668 18.250 ( 0.000 -0.000 0.944) 0.944 18.918 ( -0.000 0.000 -1.494) 1.494 18.918 ( -0.000 0.000 -1.494) 1.494 ======================= Grid point 38 (19/42) ======================= q-point: (-0.12 -0.12 0.38) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 82 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.045 ( 6.350 6.350 -12.943) 15.754 1.169 ( 9.184 9.184 -12.944) 18.337 1.806 ( 5.502 5.502 -11.767) 14.107 1.846 ( -2.331 -2.331 0.438) 3.325 1.923 ( 2.616 2.616 -5.627) 6.734 1.981 ( -2.076 -2.076 -7.358) 7.922 2.098 ( -7.099 -7.099 -7.794) 12.710 2.194 ( 0.481 0.481 0.817) 1.063 2.276 ( 2.321 2.321 4.288) 5.400 2.435 ( -6.113 -6.113 -2.802) 9.088 2.530 ( -0.456 -0.456 3.155) 3.221 2.579 ( 1.443 1.443 -1.089) 2.313 2.649 ( 2.737 2.737 4.980) 6.307 2.752 ( 10.178 10.178 -8.391) 16.660 2.908 ( 3.867 3.867 -6.344) 8.376 3.006 ( -12.844 -12.844 0.534) 18.172 3.115 ( 2.009 2.009 -5.894) 6.543 3.356 ( -2.375 -2.375 10.791) 11.302 3.367 ( -5.078 -5.078 5.747) 9.198 3.477 ( 3.134 3.134 6.398) 7.783 3.499 ( 1.595 1.595 9.307) 9.576 3.583 ( -3.178 -3.178 0.489) 4.521 3.682 ( -0.008 -0.008 5.858) 5.858 3.849 ( -0.222 -0.222 3.236) 3.251 3.926 ( -1.948 -1.948 -3.138) 4.175 4.024 ( 3.493 3.493 -7.001) 8.568 4.052 ( 9.229 9.229 -0.996) 13.090 4.124 ( -1.712 -1.712 2.721) 3.642 4.405 ( 0.758 0.758 4.608) 4.731 4.597 ( 5.003 5.003 5.236) 8.803 4.725 ( -3.478 -3.478 3.983) 6.329 4.902 ( -6.424 -6.424 -2.139) 9.333 5.047 ( -2.042 -2.042 1.156) 3.110 5.202 ( 2.073 2.073 -0.143) 2.935 5.291 ( -9.907 -9.907 -1.747) 14.119 5.451 ( -2.967 -2.967 -1.781) 4.559 5.667 ( -0.488 -0.488 -4.249) 4.304 5.691 ( -0.955 -0.955 -0.794) 1.566 5.796 ( 6.078 6.078 -3.382) 9.237 5.981 ( 1.967 1.967 6.202) 6.798 6.098 ( 1.426 1.426 -2.679) 3.353 6.129 ( 3.276 3.276 -0.341) 4.646 6.168 ( -0.261 -0.261 0.001) 0.368 6.191 ( 3.300 3.300 4.216) 6.289 6.296 ( 0.696 0.696 -1.780) 2.034 6.399 ( -1.951 -1.951 4.144) 4.978 6.811 ( -1.112 -1.112 2.450) 2.911 6.891 ( -4.559 -4.559 1.468) 6.612 6.996 ( 1.816 1.816 0.026) 2.569 7.196 ( 0.712 0.712 2.965) 3.132 7.242 ( 8.227 8.227 -1.094) 11.687 7.361 ( 2.938 2.938 -4.158) 5.878 7.505 ( -2.964 -2.964 0.379) 4.209 7.531 ( -0.579 -0.579 -2.462) 2.594 7.650 ( -3.200 -3.200 -5.334) 6.994 7.656 ( -1.193 -1.193 -6.170) 6.396 7.947 ( -1.981 -1.981 0.252) 2.813 8.135 ( 3.185 3.185 2.491) 5.147 8.235 ( 2.990 2.990 -4.069) 5.868 8.305 ( -0.233 -0.233 -0.473) 0.576 8.325 ( 0.444 0.444 -1.941) 2.040 8.851 ( 0.298 0.298 2.723) 2.755 9.744 ( -0.592 -0.592 -2.159) 2.316 9.879 ( 0.108 0.108 2.337) 2.342 9.888 ( -0.699 -0.699 0.298) 1.032 9.948 ( 0.808 0.808 -1.776) 2.112 9.969 ( 1.572 1.572 -0.213) 2.234 10.177 ( -1.003 -1.003 3.874) 4.126 10.179 ( 1.902 1.902 4.246) 5.026 10.300 ( -0.023 -0.023 8.092) 8.092 10.876 ( -3.819 -3.819 -2.883) 6.122 11.008 ( 1.404 1.404 1.519) 2.501 13.963 ( -23.281 -23.281 -31.853) 45.810 14.837 ( 7.930 7.930 3.130) 11.643 15.635 ( 1.472 1.472 5.056) 5.468 15.743 ( -5.117 -5.117 6.058) 9.438 17.295 ( 5.642 5.642 -0.410) 7.990 17.748 ( 3.687 3.687 6.349) 8.215 17.853 ( 2.323 2.323 -1.690) 3.694 18.187 ( 1.354 1.354 2.174) 2.897 18.275 ( 0.968 0.968 1.738) 2.213 18.689 ( -9.701 -9.701 -1.201) 13.772 18.805 ( 0.624 0.624 -0.516) 1.022 19.039 ( 9.967 9.967 10.839) 17.781 ======================= Grid point 39 (20/42) ======================= q-point: (-0.12 -0.12 -0.38) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 55 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.376 ( 0.000 0.000 1.576) 1.576 1.566 ( -0.000 -0.000 -1.345) 1.345 1.687 ( 0.000 0.000 -11.208) 11.208 1.713 ( -0.000 -0.000 -23.194) 23.194 1.783 ( 0.000 0.000 7.873) 7.873 1.880 ( 0.000 0.000 -0.745) 0.745 2.015 ( 0.000 0.000 -7.259) 7.259 2.200 ( 0.000 0.000 -12.697) 12.697 2.318 ( -0.000 -0.000 6.651) 6.651 2.449 ( 0.000 0.000 0.716) 0.716 2.578 ( -0.000 -0.000 -2.558) 2.558 2.581 ( 0.000 0.000 5.899) 5.899 2.693 ( 0.000 0.000 -6.691) 6.691 2.844 ( 0.000 0.000 5.632) 5.632 2.888 ( -0.000 -0.000 -3.701) 3.701 3.023 ( 0.000 0.000 -7.344) 7.344 3.070 ( 0.000 0.000 -1.229) 1.229 3.296 ( 0.000 0.000 8.420) 8.420 3.387 ( 0.000 0.000 -4.514) 4.514 3.449 ( -0.000 -0.000 -3.310) 3.310 3.575 ( 0.000 0.000 7.058) 7.058 3.604 ( 0.000 0.000 12.523) 12.523 3.676 ( 0.000 0.000 8.777) 8.777 3.856 ( 0.000 0.000 -2.764) 2.764 3.864 ( 0.000 0.000 -1.443) 1.443 3.906 ( 0.000 0.000 3.473) 3.473 4.105 ( 0.000 0.000 -7.725) 7.725 4.430 ( 0.000 0.000 3.063) 3.063 4.541 ( 0.000 0.000 -0.735) 0.735 4.595 ( -0.000 -0.000 3.068) 3.068 4.628 ( 0.000 0.000 3.633) 3.633 4.775 ( 0.000 0.000 0.401) 0.401 4.987 ( 0.000 0.000 2.870) 2.870 5.021 ( -0.000 -0.000 10.638) 10.638 5.241 ( 0.000 0.000 -0.247) 0.247 5.309 ( 0.000 0.000 1.781) 1.781 5.613 ( 0.000 0.000 -5.124) 5.124 5.666 ( 0.000 0.000 -15.801) 15.801 6.042 ( 0.000 0.000 -3.651) 3.651 6.057 ( -0.000 -0.000 8.696) 8.696 6.087 ( 0.000 0.000 1.686) 1.686 6.172 ( 0.000 0.000 -2.124) 2.124 6.198 ( 0.000 0.000 -1.225) 1.225 6.206 ( 0.000 0.000 5.291) 5.291 6.319 ( 0.000 0.000 1.269) 1.269 6.450 ( 0.000 0.000 9.294) 9.294 6.733 ( 0.000 0.000 6.231) 6.231 6.776 ( 0.000 0.000 -1.489) 1.489 7.132 ( 0.000 0.000 1.100) 1.100 7.198 ( 0.000 0.000 3.052) 3.052 7.354 ( 0.000 0.000 -2.759) 2.759 7.411 ( -0.000 -0.000 -1.788) 1.788 7.428 ( 0.000 0.000 -8.861) 8.861 7.489 ( 0.000 0.000 -6.709) 6.709 7.594 ( 0.000 0.000 -0.928) 0.928 7.674 ( 0.000 0.000 -8.001) 8.001 7.878 ( 0.000 0.000 0.773) 0.773 8.223 ( 0.000 0.000 -4.469) 4.469 8.288 ( -0.000 -0.000 5.627) 5.627 8.322 ( -0.000 -0.000 -1.928) 1.928 8.330 ( 0.000 0.000 -1.944) 1.944 8.863 ( 0.000 0.000 4.393) 4.393 9.754 ( 0.000 0.000 0.255) 0.255 9.837 ( -0.000 -0.000 -2.060) 2.060 9.884 ( 0.000 0.000 2.578) 2.578 9.976 ( 0.000 0.000 -3.265) 3.265 10.028 ( 0.000 0.000 0.086) 0.086 10.138 ( 0.000 0.000 3.527) 3.527 10.241 ( 0.000 0.000 8.648) 8.648 10.286 ( -0.000 -0.000 5.358) 5.358 10.753 ( 0.000 0.000 -5.203) 5.203 11.049 ( 0.000 0.000 1.986) 1.986 13.462 ( 0.000 0.000 -31.385) 31.385 15.191 ( 0.000 0.000 9.795) 9.795 15.448 ( 0.000 0.000 -0.454) 0.454 15.675 ( 0.000 0.000 4.504) 4.504 17.458 ( 0.000 0.000 -0.795) 0.795 17.858 ( 0.000 0.000 10.366) 10.366 18.102 ( 0.000 0.000 -2.134) 2.134 18.231 ( -0.000 -0.000 0.241) 0.241 18.248 ( 0.000 0.000 0.574) 0.574 18.301 ( 0.000 0.000 1.812) 1.812 18.754 ( 0.000 0.000 -2.023) 2.023 19.264 ( 0.000 0.000 9.757) 9.757 ======================= Grid point 42 (21/42) ======================= q-point: (-0.38 -0.12 0.38) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 80 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.378 ( 7.507 0.000 -2.713) 7.982 1.382 ( 8.086 0.000 -2.780) 8.551 1.802 ( -3.624 -0.000 7.842) 8.639 1.843 ( -8.453 -0.000 3.036) 8.982 1.995 ( 10.720 0.000 6.868) 12.732 2.086 ( -0.186 0.000 -1.369) 1.382 2.127 ( -1.691 -0.000 3.054) 3.491 2.214 ( 5.745 0.000 -7.069) 9.109 2.252 ( 4.270 0.000 -1.090) 4.407 2.425 ( -4.329 0.000 -4.982) 6.600 2.688 ( -3.664 0.000 -5.544) 6.645 2.741 ( 2.428 -0.000 3.185) 4.005 2.760 ( 1.692 0.000 -4.208) 4.535 2.818 ( 8.882 0.000 -1.320) 8.980 2.933 ( 0.497 -0.000 3.383) 3.419 2.958 ( 3.045 -0.000 5.900) 6.639 3.026 ( -2.666 -0.000 4.368) 5.118 3.058 ( 1.693 0.000 0.034) 1.694 3.201 ( -5.549 -0.000 -0.046) 5.549 3.299 ( -0.633 0.000 -7.985) 8.010 3.379 ( 4.233 0.000 2.090) 4.721 3.643 ( -12.450 -0.000 4.655) 13.292 3.751 ( -2.084 -0.000 0.485) 2.140 3.812 ( -0.825 0.000 -2.416) 2.553 3.870 ( -8.675 -0.000 -1.294) 8.771 3.957 ( -4.864 -0.000 1.380) 5.056 4.223 ( 4.805 0.000 -4.857) 6.832 4.308 ( 4.372 0.000 -5.972) 7.401 4.331 ( -0.015 0.000 -2.592) 2.592 4.506 ( 1.114 -0.000 3.975) 4.128 4.567 ( 7.723 0.000 -0.077) 7.724 4.973 ( -5.170 -0.000 1.541) 5.394 4.986 ( -5.047 -0.000 2.576) 5.666 5.153 ( -4.592 -0.000 7.417) 8.723 5.230 ( 5.943 0.000 4.350) 7.365 5.521 ( -1.772 -0.000 -1.424) 2.273 5.557 ( 2.556 0.000 1.588) 3.009 5.753 ( -4.175 -0.000 -0.566) 4.214 5.828 ( 4.578 0.000 -1.768) 4.908 5.926 ( -2.145 0.000 -5.175) 5.602 6.081 ( 2.534 0.000 -2.217) 3.367 6.122 ( 4.587 0.000 -0.316) 4.598 6.265 ( 2.617 0.000 -5.514) 6.103 6.402 ( -0.977 0.000 -6.889) 6.958 6.426 ( -1.477 0.000 -2.954) 3.302 6.538 ( -8.031 -0.000 -6.280) 10.195 6.698 ( -9.189 -0.000 6.536) 11.276 6.769 ( -7.736 -0.000 7.951) 11.093 6.993 ( 2.774 0.000 -3.749) 4.664 7.012 ( 3.511 -0.000 4.955) 6.073 7.232 ( 13.488 0.000 -1.971) 13.631 7.375 ( 5.006 0.000 1.925) 5.364 7.531 ( -1.053 -0.000 0.231) 1.078 7.536 ( -0.731 -0.000 0.205) 0.759 7.748 ( 0.930 -0.000 4.408) 4.505 7.858 ( -2.179 -0.000 -0.741) 2.302 7.912 ( 2.608 0.000 1.675) 3.100 8.069 ( -2.977 0.000 -6.283) 6.952 8.338 ( 0.354 0.000 0.112) 0.371 8.343 ( 0.551 0.000 0.061) 0.554 8.513 ( 2.153 0.000 -8.777) 9.037 8.634 ( -2.380 -0.000 8.962) 9.272 9.825 ( -1.268 -0.000 0.290) 1.301 9.826 ( -1.273 0.000 -1.284) 1.808 9.948 ( 0.409 0.000 -4.104) 4.124 9.980 ( -0.853 -0.000 3.934) 4.025 10.033 ( -0.020 0.000 -2.243) 2.243 10.045 ( 0.178 0.000 -2.349) 2.355 10.082 ( 0.870 0.000 0.156) 0.883 10.082 ( 0.301 0.000 1.620) 1.648 10.906 ( 1.463 -0.000 2.056) 2.524 10.908 ( 1.509 -0.000 2.411) 2.844 14.427 ( 5.287 -0.000 7.915) 9.519 15.031 ( -18.852 -0.000 -3.464) 19.167 15.385 ( 5.928 -0.000 5.648) 8.188 15.630 ( -1.026 0.000 -2.633) 2.826 17.244 ( 5.832 0.000 -0.541) 5.857 17.600 ( -8.419 -0.000 -0.270) 8.424 17.939 ( 0.123 0.000 -3.857) 3.859 18.014 ( -4.820 -0.000 1.915) 5.186 18.339 ( 13.175 0.000 2.168) 13.352 18.493 ( 14.086 0.000 3.279) 14.463 18.946 ( -8.647 -0.000 -4.764) 9.873 18.989 ( -5.330 -0.000 -4.957) 7.279 ======================= Grid point 43 (22/42) ======================= q-point: ( 0.62 -0.12 -0.38) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 68 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.548 ( -6.061 3.189 -3.682) 7.776 1.548 ( 6.061 3.189 3.682) 7.776 1.716 ( 3.645 -1.069 -6.784) 7.775 1.716 ( -3.645 -1.069 6.784) 7.775 2.003 ( -4.419 -5.570 -2.541) 7.551 2.003 ( 4.419 -5.570 2.541) 7.551 2.306 ( 2.032 -0.208 -5.688) 6.043 2.306 ( -2.032 -0.208 5.688) 6.043 2.388 ( -10.621 9.483 -9.427) 17.077 2.388 ( 10.621 9.483 9.427) 17.077 2.716 ( 0.816 2.440 -4.248) 4.966 2.716 ( -0.816 2.440 4.248) 4.966 2.768 ( 4.697 -0.622 -3.696) 6.009 2.768 ( -4.697 -0.622 3.696) 6.009 2.986 ( -2.304 -0.878 -1.828) 3.069 2.986 ( 2.304 -0.878 1.828) 3.069 3.112 ( 6.653 -5.749 -10.987) 14.073 3.112 ( -6.653 -5.749 10.987) 14.073 3.229 ( 2.333 0.853 -3.979) 4.691 3.229 ( -2.333 0.853 3.979) 4.691 3.436 ( 3.061 3.437 -3.039) 5.515 3.436 ( -3.061 3.437 3.039) 5.515 3.652 ( -2.893 -1.038 -3.293) 4.504 3.652 ( 2.893 -1.038 3.293) 4.504 3.943 ( -1.680 1.964 -3.115) 4.047 3.943 ( 1.680 1.964 3.115) 4.047 4.341 ( -0.960 3.848 -3.077) 5.019 4.341 ( 0.960 3.848 3.077) 5.019 4.416 ( 4.062 0.515 -6.286) 7.502 4.416 ( -4.062 0.515 6.286) 7.502 4.782 ( -9.001 -4.945 -0.204) 10.272 4.782 ( 9.001 -4.945 0.204) 10.272 4.889 ( -2.306 -5.198 -0.666) 5.725 4.889 ( 2.306 -5.198 0.666) 5.725 5.331 ( -7.106 -5.552 0.114) 9.018 5.331 ( 7.106 -5.552 -0.114) 9.018 5.742 ( -1.653 7.104 -2.455) 7.696 5.742 ( 1.653 7.104 2.455) 7.696 5.903 ( 1.499 0.950 -4.935) 5.245 5.903 ( -1.499 0.950 4.935) 5.245 6.158 ( -9.931 -3.514 -0.423) 10.543 6.158 ( 9.931 -3.514 0.423) 10.543 6.268 ( -4.113 -0.012 -0.553) 4.150 6.268 ( 4.113 -0.012 0.553) 4.150 6.489 ( 6.638 -0.183 -6.049) 8.983 6.489 ( -6.638 -0.183 6.049) 8.983 6.573 ( 3.121 -1.683 -10.407) 10.995 6.573 ( -3.121 -1.683 10.407) 10.995 7.080 ( -0.733 2.769 -2.047) 3.521 7.080 ( 0.733 2.769 2.047) 3.521 7.421 ( -4.053 -1.032 -0.173) 4.186 7.421 ( 4.053 -1.032 0.173) 4.186 7.552 ( -2.437 3.621 -0.797) 4.436 7.552 ( 2.437 3.621 0.797) 4.436 7.788 ( -2.072 -0.799 -3.314) 3.990 7.788 ( 2.072 -0.799 3.314) 3.990 7.995 ( -2.898 0.537 -6.802) 7.413 7.995 ( 2.898 0.537 6.802) 7.413 8.349 ( -0.555 0.162 -0.922) 1.088 8.349 ( 0.555 0.162 0.922) 1.088 8.568 ( 1.952 -0.248 -8.682) 8.903 8.568 ( -1.952 -0.248 8.682) 8.903 9.794 ( -0.217 -0.927 -1.661) 1.915 9.794 ( 0.217 -0.927 1.661) 1.915 9.967 ( 0.223 0.245 -3.988) 4.001 9.967 ( -0.223 0.245 3.988) 4.001 10.043 ( 0.602 0.316 -1.590) 1.729 10.043 ( -0.602 0.316 1.590) 1.729 10.093 ( 0.505 0.263 -2.727) 2.785 10.093 ( -0.505 0.263 2.727) 2.785 10.929 ( -0.687 0.112 -2.689) 2.778 10.929 ( 0.687 0.112 2.689) 2.778 14.604 ( -8.667 -2.661 -16.893) 19.172 14.604 ( 8.667 -2.661 16.893) 19.172 15.519 ( -5.251 -1.003 -2.745) 6.010 15.519 ( 5.251 -1.003 2.745) 6.010 17.483 ( 3.439 5.105 -1.326) 6.296 17.483 ( -3.439 5.105 1.326) 6.296 18.013 ( 4.507 5.916 -2.234) 7.765 18.013 ( -4.507 5.916 2.234) 7.765 18.486 ( -15.336 -11.010 -2.399) 19.031 18.486 ( 15.336 -11.010 2.399) 19.031 18.885 ( -6.894 2.976 -5.821) 9.501 18.885 ( 6.894 2.976 5.821) 9.501 ======================= Grid point 48 (23/42) ======================= q-point: ( 0.38 -0.12 -0.38) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 86 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.058 ( -8.907 -0.000 10.428) 13.714 1.375 ( -10.846 -0.000 2.304) 11.088 1.800 ( 0.255 0.000 -2.241) 2.256 1.903 ( 2.435 -0.000 4.601) 5.206 2.019 ( -2.152 0.000 -3.546) 4.148 2.122 ( -0.114 0.000 -2.248) 2.251 2.165 ( -13.875 -0.000 2.322) 14.068 2.217 ( -2.572 -0.000 0.121) 2.575 2.272 ( 4.639 -0.000 5.553) 7.236 2.357 ( -1.131 -0.000 0.877) 1.431 2.460 ( 6.191 -0.000 7.305) 9.576 2.711 ( -4.005 -0.000 4.119) 5.745 2.739 ( -0.783 -0.000 7.835) 7.874 2.780 ( -11.291 -0.000 4.333) 12.094 2.850 ( -5.995 -0.000 3.575) 6.980 2.924 ( 11.390 0.000 -1.249) 11.458 3.094 ( 10.330 0.000 -9.813) 14.248 3.271 ( 4.388 0.000 -5.192) 6.798 3.392 ( 3.886 0.000 -2.476) 4.608 3.414 ( -7.138 -0.000 6.774) 9.840 3.464 ( 13.582 0.000 -7.708) 15.616 3.507 ( 3.283 0.000 -8.954) 9.537 3.551 ( -0.487 -0.000 3.946) 3.976 3.733 ( 2.795 0.000 -1.984) 3.428 3.859 ( -2.817 -0.000 0.171) 2.822 3.975 ( 1.118 0.000 -3.047) 3.246 4.155 ( -3.884 -0.000 4.116) 5.659 4.214 ( -7.377 -0.000 0.835) 7.424 4.525 ( -7.481 0.000 -7.342) 10.482 4.627 ( 6.794 0.000 -3.809) 7.789 4.760 ( -7.226 -0.000 -0.958) 7.289 4.894 ( 8.716 0.000 3.231) 9.296 4.942 ( 1.325 0.000 -0.080) 1.327 5.061 ( 12.960 0.000 -0.489) 12.969 5.354 ( 6.535 0.000 1.217) 6.647 5.505 ( -11.872 -0.000 -1.053) 11.918 5.605 ( 3.357 0.000 0.166) 3.361 5.676 ( -3.275 -0.000 -2.551) 4.152 5.930 ( -4.684 -0.000 0.098) 4.685 6.010 ( -1.509 -0.000 7.667) 7.814 6.164 ( -5.339 0.000 -9.274) 10.701 6.174 ( -1.006 -0.000 4.560) 4.669 6.287 ( -11.538 -0.000 -2.659) 11.840 6.304 ( -2.251 -0.000 -1.480) 2.694 6.345 ( -0.481 0.000 -3.885) 3.914 6.363 ( -4.832 -0.000 0.919) 4.919 6.720 ( 4.253 -0.000 4.193) 5.973 6.753 ( 7.644 0.000 -6.414) 9.979 6.907 ( 0.789 0.000 0.527) 0.949 7.170 ( 1.326 0.000 -3.277) 3.535 7.346 ( 7.946 0.000 6.578) 10.315 7.368 ( -0.486 -0.000 6.423) 6.442 7.488 ( -5.832 -0.000 -0.947) 5.908 7.503 ( 3.253 0.000 -0.124) 3.255 7.645 ( 3.501 0.000 2.179) 4.124 7.656 ( -2.790 -0.000 5.430) 6.104 7.898 ( 4.628 0.000 1.786) 4.960 8.171 ( -3.939 -0.000 0.861) 4.032 8.311 ( -4.163 -0.000 1.507) 4.428 8.322 ( -0.618 -0.000 0.784) 0.999 8.341 ( -2.687 -0.000 -1.920) 3.303 8.849 ( -0.077 0.000 -4.662) 4.663 9.741 ( -1.254 -0.000 2.078) 2.427 9.881 ( 0.846 0.000 0.301) 0.898 9.898 ( -0.933 0.000 -2.412) 2.586 9.974 ( -1.475 -0.000 0.508) 1.560 9.975 ( -1.455 -0.000 1.990) 2.465 10.145 ( 1.642 0.000 -4.069) 4.388 10.219 ( -1.458 0.000 -4.235) 4.479 10.290 ( 0.901 0.000 -7.864) 7.915 10.881 ( 4.875 0.000 4.093) 6.366 10.883 ( 4.302 0.000 1.950) 4.723 13.980 ( 5.323 -0.000 22.368) 22.993 14.769 ( -7.424 -0.000 0.500) 7.441 15.589 ( 13.282 0.000 -3.605) 13.763 15.736 ( -5.447 0.000 -5.322) 7.616 17.407 ( -9.445 -0.000 -0.132) 9.446 17.421 ( 8.183 0.000 -0.346) 8.190 17.868 ( -2.695 -0.000 1.326) 3.004 18.134 ( -0.236 0.000 -5.674) 5.679 18.594 ( 12.834 0.000 0.573) 12.847 18.602 ( 3.314 0.000 1.208) 3.527 18.898 ( -10.416 -0.000 -3.512) 10.992 19.103 ( -10.423 0.000 -11.208) 15.306 ======================= Grid point 51 (24/42) ======================= q-point: ( 0.38 -0.12 0.38) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 82 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.374 ( -0.368 0.368 -5.994) 6.016 1.390 ( 1.244 -1.244 2.225) 2.836 1.780 ( -5.314 5.314 0.634) 7.542 1.839 ( -2.335 2.335 -5.138) 6.108 1.954 ( -1.817 1.817 -4.610) 5.278 2.120 ( -3.122 3.122 6.015) 7.462 2.160 ( -4.081 4.081 2.013) 6.112 2.177 ( -2.242 2.242 1.749) 3.621 2.372 ( -1.438 1.438 -3.410) 3.970 2.468 ( 4.357 -4.357 5.144) 8.026 2.571 ( -1.166 1.166 -1.798) 2.440 2.603 ( 1.116 -1.116 6.402) 6.593 2.746 ( -8.687 8.687 4.464) 13.071 2.760 ( 3.757 -3.757 5.082) 7.352 2.863 ( -0.920 0.920 5.350) 5.506 2.898 ( -0.281 0.281 -4.101) 4.121 3.144 ( 8.643 -8.643 -3.512) 12.717 3.170 ( 2.382 -2.382 0.419) 3.395 3.268 ( 9.896 -9.896 -3.466) 14.418 3.313 ( 0.977 -0.977 -0.931) 1.666 3.473 ( 5.789 -5.789 -2.992) 8.717 3.530 ( -5.135 5.135 0.101) 7.263 3.689 ( -3.174 3.174 6.057) 7.540 3.695 ( 1.582 -1.582 -4.818) 5.312 3.871 ( 2.267 -2.267 3.075) 4.442 3.909 ( -0.690 0.690 2.335) 2.531 4.270 ( -4.966 4.966 -1.128) 7.114 4.411 ( -1.073 1.073 -0.128) 1.522 4.520 ( 3.480 -3.480 -3.711) 6.164 4.591 ( 1.397 -1.397 -4.268) 4.703 4.633 ( -1.492 1.492 -3.392) 3.994 4.850 ( -3.173 3.173 0.620) 4.530 4.941 ( 3.389 -3.389 0.494) 4.818 4.947 ( 0.764 -0.764 -0.482) 1.183 5.237 ( 2.998 -2.998 -1.346) 4.449 5.498 ( -1.531 1.531 0.906) 2.347 5.606 ( -6.498 6.498 -0.365) 9.197 5.821 ( 0.670 -0.670 -3.240) 3.376 6.018 ( -6.455 6.455 8.885) 12.739 6.023 ( 1.609 -1.609 -2.559) 3.425 6.096 ( 0.835 -0.835 1.953) 2.282 6.203 ( -2.261 2.261 -3.595) 4.811 6.314 ( 3.409 -3.409 -7.149) 8.623 6.381 ( -5.510 5.510 -0.451) 7.805 6.457 ( -8.508 8.508 -2.777) 12.349 6.489 ( -3.006 3.006 0.733) 4.314 6.622 ( 2.381 -2.381 -4.814) 5.874 6.782 ( -0.517 0.517 -2.117) 2.239 6.877 ( 5.789 -5.789 3.193) 8.788 7.174 ( 1.081 -1.081 -3.925) 4.213 7.187 ( 5.438 -5.438 9.264) 12.040 7.397 ( 1.188 -1.188 8.930) 9.087 7.398 ( 3.665 -3.665 -0.137) 5.185 7.568 ( -0.233 0.233 -0.718) 0.790 7.584 ( 0.552 -0.552 -0.266) 0.824 7.719 ( -1.646 1.646 6.885) 7.268 7.810 ( 2.379 -2.379 3.473) 4.835 8.225 ( -0.585 0.585 6.186) 6.241 8.328 ( -1.014 1.014 -2.851) 3.191 8.344 ( -0.372 0.372 0.829) 0.982 8.409 ( -3.710 3.710 -5.668) 7.723 8.852 ( 0.314 -0.314 -6.456) 6.471 9.804 ( -2.655 2.655 0.237) 3.762 9.827 ( 0.278 -0.278 2.312) 2.345 9.911 ( -0.909 0.909 -2.622) 2.920 9.989 ( -0.396 0.396 3.282) 3.330 10.018 ( 0.413 -0.413 0.328) 0.670 10.119 ( 0.730 -0.730 -3.387) 3.540 10.249 ( 0.065 -0.065 -7.166) 7.167 10.261 ( 0.897 -0.897 -5.426) 5.573 10.736 ( 0.679 -0.679 5.208) 5.296 10.887 ( 5.824 -5.824 3.130) 8.811 13.852 ( -13.871 13.871 15.947) 25.281 15.121 ( 2.674 -2.674 -3.892) 5.427 15.239 ( 7.684 -7.684 3.472) 11.409 15.799 ( -3.962 3.962 -5.106) 7.581 17.370 ( 8.964 -8.964 -1.033) 12.719 17.557 ( -4.899 4.899 -0.147) 6.929 18.092 ( 0.723 -0.723 1.386) 1.722 18.146 ( 0.007 -0.007 -5.340) 5.340 18.151 ( 2.668 -2.668 -0.695) 3.836 18.570 ( 8.198 -8.198 1.272) 11.663 18.986 ( -13.194 13.194 -5.306) 19.399 19.269 ( -0.360 0.360 -7.462) 7.479 ======================= Grid point 53 (25/42) ======================= q-point: ( 0.12 -0.12 -0.12) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 46 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.604 ( -26.556 -0.000 0.000) 26.556 0.671 ( -29.651 -0.000 0.000) 29.651 0.861 ( -37.099 -0.000 0.000) 37.099 1.789 ( -3.850 -0.000 0.000) 3.850 1.802 ( 1.816 0.000 -0.000) 1.816 1.944 ( -7.391 -0.000 0.000) 7.391 2.235 ( -3.834 -0.000 0.000) 3.834 2.285 ( 3.099 0.000 -0.000) 3.099 2.342 ( 6.810 0.000 -0.000) 6.810 2.384 ( -0.317 -0.000 0.000) 0.317 2.411 ( -5.995 -0.000 0.000) 5.995 2.453 ( 7.121 0.000 -0.000) 7.121 2.604 ( 4.381 0.000 -0.000) 4.381 2.783 ( -8.708 -0.000 0.000) 8.708 2.788 ( 6.914 0.000 -0.000) 6.914 2.900 ( -0.396 -0.000 0.000) 0.396 3.281 ( 14.591 0.000 -0.000) 14.591 3.459 ( 5.249 0.000 -0.000) 5.249 3.511 ( 6.281 0.000 -0.000) 6.281 3.572 ( 4.828 0.000 -0.000) 4.828 3.619 ( 5.671 0.000 -0.000) 5.671 3.680 ( -1.790 -0.000 0.000) 1.790 3.777 ( 4.375 0.000 -0.000) 4.375 3.866 ( -0.869 -0.000 0.000) 0.869 3.886 ( -9.035 -0.000 0.000) 9.035 3.932 ( -13.790 -0.000 0.000) 13.790 4.044 ( -7.404 -0.000 0.000) 7.404 4.295 ( 15.856 0.000 -0.000) 15.856 4.455 ( -2.196 -0.000 0.000) 2.196 4.817 ( 3.230 0.000 -0.000) 3.230 4.842 ( 2.064 0.000 -0.000) 2.064 4.849 ( 5.071 0.000 -0.000) 5.071 4.939 ( -3.285 -0.000 0.000) 3.285 5.193 ( 5.619 0.000 -0.000) 5.619 5.201 ( -11.888 -0.000 0.000) 11.888 5.385 ( 0.659 0.000 -0.000) 0.659 5.527 ( -8.636 -0.000 0.000) 8.636 5.795 ( 5.041 0.000 -0.000) 5.041 5.804 ( 2.586 0.000 -0.000) 2.586 5.938 ( 4.746 0.000 -0.000) 4.746 6.142 ( -10.823 -0.000 0.000) 10.823 6.174 ( -5.793 -0.000 0.000) 5.793 6.179 ( 0.578 0.000 -0.000) 0.578 6.189 ( -5.156 -0.000 0.000) 5.156 6.246 ( -6.117 -0.000 0.000) 6.117 6.565 ( 0.389 0.000 -0.000) 0.389 6.628 ( -0.521 -0.000 0.000) 0.521 6.998 ( 5.313 0.000 -0.000) 5.313 7.077 ( 6.133 0.000 -0.000) 6.133 7.202 ( 3.170 0.000 -0.000) 3.170 7.294 ( -2.949 -0.000 0.000) 2.949 7.299 ( -3.616 -0.000 0.000) 3.616 7.470 ( -1.188 -0.000 0.000) 1.188 7.470 ( 15.317 0.000 -0.000) 15.317 7.541 ( -0.912 -0.000 0.000) 0.912 7.693 ( 1.459 0.000 -0.000) 1.459 7.982 ( 3.740 0.000 -0.000) 3.740 8.105 ( -4.941 -0.000 0.000) 4.941 8.142 ( -3.134 -0.000 0.000) 3.134 8.269 ( -1.081 -0.000 0.000) 1.081 8.313 ( -4.450 -0.000 0.000) 4.450 8.871 ( -2.094 -0.000 0.000) 2.094 9.691 ( 0.961 0.000 -0.000) 0.961 9.848 ( -0.058 -0.000 0.000) 0.058 9.908 ( 0.649 0.000 -0.000) 0.649 9.953 ( -0.845 -0.000 0.000) 0.845 9.956 ( -1.098 -0.000 0.000) 1.098 10.275 ( 1.498 0.000 -0.000) 1.498 10.488 ( -0.036 -0.000 0.000) 0.036 10.537 ( 0.675 0.000 -0.000) 0.675 10.601 ( 1.672 0.000 -0.000) 1.672 10.944 ( 4.024 0.000 -0.000) 4.024 12.951 ( -12.604 -0.000 0.000) 12.604 14.680 ( -1.626 -0.000 0.000) 1.626 15.750 ( -3.429 -0.000 0.000) 3.429 15.990 ( 10.350 0.000 -0.000) 10.350 17.221 ( -6.799 -0.000 0.000) 6.799 17.618 ( 8.415 0.000 -0.000) 8.415 17.795 ( -1.229 -0.000 0.000) 1.229 18.277 ( -0.166 -0.000 0.000) 0.166 18.462 ( -12.525 -0.000 0.000) 12.525 18.783 ( 5.716 0.000 -0.000) 5.716 18.866 ( 1.752 0.000 -0.000) 1.752 19.545 ( 2.873 0.000 -0.000) 2.873 ======================= Grid point 55 (26/42) ======================= q-point: ( 0.12 -0.12 0.38) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 72 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.147 ( -6.647 26.549 0.000) 27.368 1.239 ( 7.323 19.434 0.000) 20.768 1.653 ( -3.654 4.166 0.000) 5.541 1.762 ( -10.717 -4.280 0.000) 11.540 1.770 ( -2.213 10.748 0.000) 10.973 1.952 ( -8.144 5.108 0.000) 9.614 1.973 ( -6.885 -2.050 0.000) 7.184 2.126 ( -4.291 2.935 0.000) 5.199 2.329 ( 2.552 0.858 -0.000) 2.692 2.468 ( 6.443 -5.980 -0.000) 8.790 2.531 ( 2.355 -0.876 -0.000) 2.513 2.566 ( 7.677 -2.810 -0.000) 8.175 2.606 ( 7.591 4.101 -0.000) 8.628 2.714 ( -9.119 -5.893 0.000) 10.857 2.816 ( -4.667 -1.405 0.000) 4.874 3.038 ( -1.996 6.510 0.000) 6.809 3.038 ( 13.689 15.558 0.000) 20.723 3.156 ( -8.657 -4.510 0.000) 9.762 3.463 ( -1.408 -1.585 -0.000) 2.120 3.516 ( 7.647 -10.885 -0.000) 13.303 3.614 ( 10.151 -11.291 -0.000) 15.183 3.677 ( 4.687 -6.254 -0.000) 7.816 3.749 ( -9.044 -15.426 -0.000) 17.882 3.755 ( 2.682 -3.828 -0.000) 4.674 3.798 ( 0.141 -1.644 -0.000) 1.650 4.029 ( -3.206 6.603 0.000) 7.340 4.153 ( -6.013 10.941 0.000) 12.485 4.499 ( 14.261 5.486 -0.000) 15.280 4.504 ( 3.051 -0.582 -0.000) 3.106 4.701 ( -0.273 -4.865 -0.000) 4.873 4.789 ( -0.694 1.330 0.000) 1.500 4.817 ( -0.618 0.110 0.000) 0.628 4.830 ( -6.057 -3.091 0.000) 6.800 5.094 ( 2.218 -5.151 -0.000) 5.609 5.342 ( 0.371 -1.982 -0.000) 2.017 5.367 ( -8.181 10.723 0.000) 13.488 5.546 ( -5.686 -5.743 -0.000) 8.081 5.601 ( -7.648 2.284 0.000) 7.982 5.851 ( 5.097 7.341 0.000) 8.937 6.001 ( 4.466 -3.372 -0.000) 5.597 6.162 ( 0.140 -0.736 -0.000) 0.749 6.251 ( -4.639 6.414 0.000) 7.916 6.334 ( 1.183 5.529 0.000) 5.654 6.423 ( -3.922 9.354 0.000) 10.143 6.471 ( 5.214 7.374 0.000) 9.031 6.558 ( 0.077 -0.046 -0.000) 0.090 6.783 ( 12.750 -8.598 -0.000) 15.379 6.918 ( -0.483 -5.175 -0.000) 5.197 6.937 ( 3.198 0.227 -0.000) 3.206 7.066 ( 1.224 -14.325 -0.000) 14.377 7.106 ( 0.633 -4.530 -0.000) 4.574 7.343 ( -0.515 1.559 0.000) 1.642 7.355 ( -4.135 0.694 0.000) 4.193 7.451 ( -1.797 0.109 0.000) 1.801 7.571 ( -0.995 1.698 0.000) 1.968 7.587 ( -4.849 2.397 0.000) 5.409 7.870 ( 1.642 -5.939 -0.000) 6.162 8.102 ( -0.017 -0.993 -0.000) 0.994 8.292 ( -1.226 4.677 0.000) 4.835 8.321 ( 0.621 2.196 0.000) 2.282 8.422 ( -1.389 5.285 0.000) 5.464 8.928 ( -0.531 2.540 0.000) 2.595 9.719 ( 2.130 2.012 -0.000) 2.930 9.847 ( -2.289 -2.911 -0.000) 3.704 9.850 ( -0.058 0.132 0.000) 0.145 9.951 ( -0.944 0.791 0.000) 1.231 10.024 ( 1.761 1.288 -0.000) 2.182 10.222 ( -0.639 -1.867 -0.000) 1.974 10.485 ( -0.275 -0.060 0.000) 0.281 10.522 ( 0.262 -0.597 -0.000) 0.652 10.551 ( 0.003 -1.842 -0.000) 1.842 10.944 ( 9.867 -8.745 -0.000) 13.185 12.940 ( -24.008 19.672 0.000) 31.038 15.057 ( 19.022 6.424 -0.000) 20.078 15.613 ( -5.991 -16.323 -0.000) 17.388 15.813 ( -2.602 4.110 0.000) 4.865 17.430 ( 1.396 6.493 0.000) 6.642 17.683 ( 19.935 -14.948 -0.000) 24.917 17.925 ( 7.298 5.962 -0.000) 9.424 18.287 ( 0.354 0.078 -0.000) 0.362 18.414 ( -9.377 -11.722 -0.000) 15.011 18.650 ( -3.284 6.939 0.000) 7.677 18.772 ( -12.512 8.552 0.000) 15.155 19.499 ( 1.079 -2.604 -0.000) 2.818 ======================= Grid point 57 (27/42) ======================= q-point: (-0.19 -0.19 0.19) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 36 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.167 ( -0.000 0.000 -8.250) 8.250 1.167 ( -0.000 0.000 -8.250) 8.250 1.917 ( -0.000 0.000 -14.891) 14.891 1.960 ( -0.000 0.000 -2.300) 2.300 1.960 ( -0.000 0.000 -2.300) 2.300 2.095 ( 0.000 -0.000 3.485) 3.485 2.199 ( 0.000 -0.000 15.547) 15.547 2.199 ( 0.000 -0.000 15.547) 15.547 2.272 ( -0.000 0.000 -13.228) 13.228 2.303 ( 0.000 -0.000 5.744) 5.744 2.469 ( -0.000 0.000 -11.316) 11.316 2.469 ( -0.000 0.000 -11.316) 11.316 2.815 ( 0.000 -0.000 0.065) 0.065 2.815 ( 0.000 -0.000 0.065) 0.065 2.838 ( -0.000 0.000 -7.369) 7.369 3.131 ( 0.000 -0.000 10.654) 10.654 3.131 ( 0.000 -0.000 10.654) 10.654 3.178 ( -0.000 0.000 -9.718) 9.718 3.182 ( 0.000 -0.000 10.620) 10.620 3.398 ( 0.000 -0.000 4.865) 4.865 3.398 ( 0.000 -0.000 4.865) 4.865 3.694 ( -0.000 0.000 -1.798) 1.798 3.718 ( -0.000 0.000 -4.353) 4.353 3.912 ( 0.000 -0.000 4.371) 4.371 4.004 ( -0.000 0.000 -7.594) 7.594 4.021 ( -0.000 0.000 -6.610) 6.610 4.041 ( -0.000 0.000 -0.544) 0.544 4.041 ( -0.000 0.000 -0.544) 0.544 4.343 ( 0.000 -0.000 0.163) 0.163 4.343 ( 0.000 -0.000 0.163) 0.163 4.710 ( 0.000 -0.000 6.598) 6.598 5.078 ( -0.000 0.000 -0.225) 0.225 5.121 ( 0.000 -0.000 1.856) 1.856 5.121 ( 0.000 -0.000 1.856) 1.856 5.478 ( -0.000 0.000 -2.770) 2.770 5.531 ( 0.000 -0.000 13.594) 13.594 5.622 ( -0.000 0.000 -5.843) 5.843 5.627 ( 0.000 -0.000 4.625) 4.625 5.856 ( 0.000 -0.000 3.199) 3.199 5.886 ( -0.000 0.000 -2.679) 2.679 6.014 ( -0.000 0.000 -1.472) 1.472 6.014 ( -0.000 0.000 -1.472) 1.472 6.163 ( -0.000 0.000 -3.818) 3.818 6.215 ( -0.000 0.000 -6.452) 6.452 6.365 ( -0.000 0.000 -4.841) 4.841 6.667 ( -0.000 0.000 -3.752) 3.752 6.870 ( -0.000 0.000 -4.653) 4.653 6.870 ( -0.000 0.000 -4.653) 4.653 6.990 ( 0.000 -0.000 4.978) 4.978 6.990 ( 0.000 -0.000 4.978) 4.978 7.027 ( 0.000 -0.000 5.193) 5.193 7.311 ( -0.000 0.000 -2.105) 2.105 7.545 ( 0.000 -0.000 0.173) 0.173 7.545 ( 0.000 -0.000 0.173) 0.173 7.831 ( -0.000 0.000 -3.408) 3.408 7.831 ( -0.000 0.000 -3.408) 3.408 7.894 ( 0.000 -0.000 7.036) 7.036 8.014 ( -0.000 0.000 -2.428) 2.428 8.308 ( -0.000 0.000 -8.713) 8.713 8.333 ( -0.000 0.000 -0.608) 0.608 8.333 ( -0.000 0.000 -0.608) 0.608 8.800 ( 0.000 -0.000 4.430) 4.430 9.849 ( 0.000 -0.000 1.115) 1.115 9.849 ( 0.000 -0.000 1.115) 1.115 9.859 ( -0.000 0.000 -4.231) 4.231 9.969 ( -0.000 0.000 -2.648) 2.648 9.969 ( -0.000 0.000 -2.648) 2.648 10.103 ( 0.000 -0.000 5.411) 5.411 10.105 ( 0.000 -0.000 0.757) 0.757 10.131 ( 0.000 -0.000 6.209) 6.209 10.939 ( 0.000 -0.000 2.088) 2.088 10.939 ( 0.000 -0.000 2.088) 2.088 14.497 ( 0.000 -0.000 5.884) 5.884 15.394 ( -0.000 0.000 -10.351) 10.351 15.462 ( 0.000 -0.000 7.222) 7.222 15.462 ( 0.000 -0.000 7.222) 7.222 17.161 ( -0.000 0.000 -0.655) 0.655 17.715 ( 0.000 -0.000 0.133) 0.133 17.871 ( -0.000 0.000 -2.912) 2.912 18.206 ( 0.000 -0.000 2.242) 2.242 18.206 ( 0.000 -0.000 2.242) 2.242 18.234 ( 0.000 -0.000 0.591) 0.591 18.964 ( -0.000 0.000 -3.248) 3.248 18.964 ( -0.000 0.000 -3.248) 3.248 ======================= Grid point 59 (28/42) ======================= q-point: (-0.19 -0.19 -0.31) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 52 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.448 ( 0.000 0.000 -9.152) 9.152 1.576 ( 0.000 0.000 -0.086) 0.086 1.657 ( 0.000 0.000 4.789) 4.789 1.870 ( 0.000 0.000 -5.737) 5.737 1.898 ( 0.000 0.000 -1.091) 1.091 1.987 ( 0.000 0.000 6.319) 6.319 2.160 ( 0.000 0.000 -7.258) 7.258 2.304 ( -0.000 -0.000 -14.431) 14.431 2.454 ( 0.000 0.000 6.294) 6.294 2.462 ( 0.000 0.000 -13.406) 13.406 2.512 ( 0.000 0.000 -7.201) 7.201 2.670 ( 0.000 0.000 -5.985) 5.985 2.755 ( 0.000 0.000 3.169) 3.169 2.788 ( 0.000 0.000 -2.325) 2.325 2.907 ( -0.000 -0.000 1.340) 1.340 3.058 ( 0.000 0.000 3.455) 3.455 3.097 ( 0.000 0.000 9.893) 9.893 3.158 ( 0.000 0.000 -6.366) 6.366 3.290 ( 0.000 0.000 17.679) 17.679 3.428 ( 0.000 0.000 7.590) 7.590 3.460 ( -0.000 -0.000 1.539) 1.539 3.526 ( 0.000 0.000 5.509) 5.509 3.535 ( 0.000 0.000 -8.993) 8.993 3.847 ( -0.000 -0.000 3.760) 3.760 3.872 ( 0.000 0.000 -0.403) 0.403 3.897 ( 0.000 0.000 -0.965) 0.965 4.262 ( 0.000 0.000 -7.932) 7.932 4.419 ( 0.000 0.000 -1.447) 1.447 4.532 ( 0.000 0.000 3.224) 3.224 4.538 ( 0.000 0.000 5.485) 5.485 4.577 ( -0.000 -0.000 -3.034) 3.034 4.779 ( 0.000 0.000 -1.177) 1.177 4.811 ( -0.000 -0.000 9.373) 9.373 4.907 ( 0.000 0.000 4.453) 4.453 5.247 ( 0.000 0.000 -0.347) 0.347 5.277 ( 0.000 0.000 1.392) 1.392 5.733 ( 0.000 0.000 -6.925) 6.925 5.865 ( -0.000 -0.000 -1.723) 1.723 5.928 ( 0.000 0.000 4.176) 4.176 6.044 ( 0.000 0.000 4.882) 4.882 6.094 ( 0.000 0.000 -1.522) 1.522 6.125 ( 0.000 0.000 3.748) 3.748 6.226 ( 0.000 0.000 -1.577) 1.577 6.261 ( 0.000 0.000 -12.079) 12.079 6.291 ( 0.000 0.000 1.558) 1.558 6.405 ( 0.000 0.000 -3.564) 3.564 6.612 ( 0.000 0.000 5.855) 5.855 6.732 ( 0.000 0.000 6.029) 6.029 7.115 ( 0.000 0.000 0.449) 0.449 7.148 ( 0.000 0.000 2.045) 2.045 7.394 ( 0.000 0.000 -1.249) 1.249 7.411 ( 0.000 0.000 0.334) 0.334 7.554 ( 0.000 0.000 -4.055) 4.055 7.613 ( 0.000 0.000 -0.632) 0.632 7.644 ( 0.000 0.000 -7.432) 7.432 7.838 ( -0.000 -0.000 -8.412) 8.412 7.847 ( 0.000 0.000 2.597) 2.597 8.158 ( 0.000 0.000 7.308) 7.308 8.304 ( -0.000 -0.000 -3.425) 3.425 8.353 ( 0.000 0.000 -0.930) 0.930 8.410 ( 0.000 0.000 -6.191) 6.191 8.738 ( 0.000 0.000 7.981) 7.981 9.756 ( 0.000 0.000 -0.603) 0.603 9.829 ( 0.000 0.000 2.775) 2.775 9.891 ( 0.000 0.000 -3.398) 3.398 10.020 ( 0.000 0.000 -1.371) 1.371 10.043 ( -0.000 -0.000 -1.729) 1.729 10.058 ( 0.000 0.000 4.415) 4.415 10.108 ( 0.000 0.000 4.592) 4.592 10.183 ( 0.000 0.000 4.897) 4.897 10.849 ( 0.000 0.000 -4.460) 4.460 10.999 ( 0.000 0.000 3.002) 3.002 14.065 ( 0.000 0.000 -28.372) 28.372 14.940 ( 0.000 0.000 15.613) 15.613 15.464 ( 0.000 0.000 -1.320) 1.320 15.582 ( 0.000 0.000 4.497) 4.497 17.486 ( -0.000 -0.000 -2.158) 2.158 17.673 ( 0.000 0.000 7.863) 7.863 18.151 ( 0.000 0.000 -2.682) 2.682 18.229 ( -0.000 -0.000 -0.031) 0.031 18.239 ( 0.000 0.000 0.397) 0.397 18.258 ( -0.000 -0.000 2.453) 2.453 18.813 ( 0.000 0.000 -4.061) 4.061 19.074 ( 0.000 0.000 8.964) 8.964 ======================= Grid point 62 (29/42) ======================= q-point: ( 0.56 -0.19 -0.56) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 80 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.324 ( 2.946 -0.000 6.375) 7.023 1.377 ( 6.901 0.000 0.096) 6.901 1.767 ( -3.259 0.000 -3.478) 4.766 1.829 ( -1.686 0.000 -3.304) 3.709 1.939 ( 4.988 0.000 0.501) 5.013 2.124 ( -2.760 -0.000 -2.085) 3.459 2.143 ( -1.753 0.000 -3.663) 4.061 2.285 ( 1.877 0.000 -1.762) 2.575 2.308 ( 3.148 0.000 -1.247) 3.385 2.426 ( -3.714 -0.000 1.846) 4.147 2.647 ( 3.131 -0.000 4.676) 5.628 2.744 ( 5.071 -0.000 8.804) 10.160 2.796 ( -1.707 0.000 -5.360) 5.625 2.816 ( -4.680 -0.000 0.287) 4.689 2.886 ( 5.237 0.000 1.236) 5.381 2.898 ( 4.826 0.000 -1.375) 5.018 3.009 ( 7.975 0.000 -3.163) 8.579 3.067 ( 2.954 0.000 -0.583) 3.010 3.190 ( -3.921 -0.000 7.353) 8.333 3.341 ( -3.375 -0.000 -2.136) 3.994 3.414 ( 1.533 0.000 -0.800) 1.729 3.577 ( -8.286 -0.000 -0.382) 8.295 3.714 ( -4.861 -0.000 3.407) 5.936 3.811 ( -5.967 -0.000 3.480) 6.908 3.911 ( -4.248 -0.000 -2.684) 5.025 3.916 ( 0.983 -0.000 2.498) 2.685 4.297 ( -3.657 -0.000 -2.769) 4.587 4.371 ( -2.516 -0.000 2.758) 3.733 4.404 ( 3.807 0.000 -4.316) 5.755 4.470 ( 1.574 0.000 -5.590) 5.808 4.624 ( 11.248 0.000 -3.632) 11.820 4.934 ( -5.230 -0.000 2.968) 6.014 4.946 ( -2.897 -0.000 1.023) 3.072 4.987 ( -0.993 -0.000 6.729) 6.802 5.199 ( 7.582 0.000 0.274) 7.587 5.533 ( 0.491 0.000 0.405) 0.636 5.591 ( 1.801 0.000 -5.055) 5.367 5.752 ( -7.023 -0.000 -0.692) 7.057 5.908 ( 1.412 0.000 -4.693) 4.901 6.046 ( -0.603 0.000 -6.027) 6.058 6.129 ( 0.222 0.000 -0.261) 0.342 6.142 ( 2.045 0.000 -3.667) 4.199 6.339 ( 5.483 0.000 0.305) 5.491 6.461 ( -5.346 -0.000 -0.560) 5.375 6.492 ( -8.090 -0.000 -3.142) 8.679 6.571 ( -8.443 -0.000 5.578) 10.119 6.622 ( -6.979 -0.000 4.310) 8.203 6.671 ( -4.107 0.000 -5.225) 6.646 6.912 ( 4.158 -0.000 4.416) 6.066 7.060 ( 2.644 0.000 -3.125) 4.094 7.280 ( 11.633 0.000 -2.790) 11.963 7.298 ( 7.300 0.000 5.801) 9.324 7.521 ( -1.476 -0.000 2.550) 2.946 7.534 ( -1.069 -0.000 -0.611) 1.231 7.623 ( 4.347 -0.000 5.817) 7.262 7.830 ( -2.932 -0.000 3.504) 4.569 7.880 ( 1.517 -0.000 2.722) 3.116 8.220 ( -4.584 0.000 -7.859) 9.098 8.334 ( 0.095 0.000 0.016) 0.096 8.348 ( 0.174 0.000 -1.073) 1.087 8.443 ( -0.976 -0.000 9.392) 9.442 8.688 ( 1.494 0.000 -8.650) 8.778 9.827 ( -3.100 -0.000 -0.093) 3.102 9.864 ( -0.853 0.000 -2.571) 2.709 9.900 ( 0.231 -0.000 3.225) 3.233 10.028 ( -0.713 -0.000 2.323) 2.430 10.030 ( -0.329 0.000 -3.062) 3.080 10.044 ( -0.306 0.000 -0.505) 0.591 10.139 ( 0.658 0.000 -5.393) 5.433 10.141 ( 0.567 0.000 -4.348) 4.384 10.851 ( 3.029 -0.000 3.328) 4.500 10.854 ( 3.379 -0.000 3.326) 4.741 14.255 ( -0.296 -0.000 9.117) 9.122 15.020 ( -11.131 -0.000 3.282) 11.605 15.294 ( 10.230 0.000 3.370) 10.771 15.730 ( -3.653 0.000 -6.331) 7.309 17.255 ( 5.630 0.000 -0.522) 5.654 17.611 ( -9.226 -0.000 -0.810) 9.262 17.982 ( -5.499 -0.000 1.366) 5.666 18.029 ( -0.182 0.000 -5.184) 5.187 18.304 ( 13.370 0.000 1.311) 13.434 18.442 ( 11.901 0.000 1.900) 12.052 19.052 ( -9.281 -0.000 -5.712) 10.898 19.105 ( -5.161 0.000 -6.690) 8.449 ======================= Grid point 66 (30/42) ======================= q-point: ( 0.31 -0.19 -0.31) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 80 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.017 ( -21.444 -0.000 -6.181) 22.317 1.324 ( -20.953 -0.000 2.744) 21.132 1.764 ( -11.785 -0.000 10.308) 15.657 1.824 ( -2.781 -0.000 -0.142) 2.784 1.982 ( -13.515 -0.000 7.506) 15.460 2.108 ( -6.978 -0.000 -1.118) 7.067 2.123 ( 2.463 0.000 1.640) 2.959 2.254 ( 6.766 0.000 -3.496) 7.616 2.263 ( 1.090 0.000 -2.930) 3.126 2.349 ( -3.422 -0.000 0.130) 3.425 2.351 ( 7.542 0.000 3.379) 8.264 2.562 ( -1.480 -0.000 7.510) 7.655 2.591 ( -2.224 -0.000 5.788) 6.200 2.782 ( -10.168 -0.000 -3.672) 10.810 2.874 ( -0.550 0.000 -2.140) 2.210 2.929 ( 12.112 0.000 0.538) 12.124 3.182 ( -10.606 -0.000 9.711) 14.380 3.260 ( 8.988 0.000 -5.975) 10.792 3.361 ( 8.234 0.000 3.262) 8.857 3.402 ( 9.272 0.000 -2.937) 9.726 3.497 ( 2.246 0.000 1.269) 2.580 3.564 ( 10.685 0.000 1.409) 10.778 3.661 ( 11.436 0.000 -10.212) 15.332 3.813 ( -1.741 -0.000 2.837) 3.328 3.947 ( -5.355 0.000 -15.608) 16.501 3.980 ( 10.156 0.000 3.180) 10.642 4.111 ( -10.903 -0.000 -0.004) 10.903 4.230 ( -9.936 -0.000 -1.637) 10.070 4.646 ( -2.255 -0.000 2.202) 3.151 4.685 ( 6.852 0.000 -2.049) 7.152 4.769 ( 3.657 0.000 2.696) 4.543 4.790 ( -3.477 -0.000 -1.140) 3.659 4.949 ( 1.709 0.000 -0.724) 1.856 5.048 ( 9.764 0.000 1.651) 9.903 5.337 ( 4.697 0.000 0.498) 4.723 5.511 ( -14.529 -0.000 0.022) 14.529 5.609 ( 9.162 0.000 -0.176) 9.163 5.727 ( -8.520 -0.000 -2.243) 8.810 5.864 ( -1.759 -0.000 6.195) 6.440 5.903 ( -3.190 -0.000 1.278) 3.436 6.153 ( 2.012 0.000 -0.599) 2.099 6.299 ( -6.138 -0.000 -2.665) 6.691 6.316 ( -7.059 -0.000 -0.286) 7.065 6.346 ( -10.958 -0.000 -2.573) 11.256 6.399 ( -7.731 -0.000 -5.511) 9.494 6.463 ( 2.670 0.000 -6.984) 7.477 6.628 ( 2.923 -0.000 4.181) 5.102 6.868 ( 7.662 0.000 -4.735) 9.007 6.904 ( 1.184 0.000 -0.364) 1.239 7.167 ( 14.087 0.000 8.300) 16.351 7.211 ( 2.928 -0.000 8.408) 8.903 7.263 ( -0.308 0.000 -4.097) 4.108 7.485 ( -5.609 -0.000 3.171) 6.443 7.494 ( 1.096 0.000 0.797) 1.355 7.571 ( -1.453 -0.000 1.293) 1.945 7.639 ( 2.484 0.000 -0.763) 2.598 7.863 ( 7.324 0.000 1.510) 7.478 8.124 ( 0.060 -0.000 2.244) 2.244 8.305 ( -6.193 -0.000 -0.480) 6.211 8.309 ( -1.616 -0.000 0.465) 1.681 8.409 ( -7.422 -0.000 -3.417) 8.171 8.915 ( -2.506 -0.000 -2.121) 3.283 9.706 ( -1.480 -0.000 1.297) 1.968 9.878 ( 1.788 0.000 0.144) 1.793 9.895 ( -0.342 -0.000 3.097) 3.116 9.962 ( -1.204 0.000 -1.235) 1.725 9.978 ( -1.437 -0.000 -0.595) 1.555 10.209 ( 2.224 0.000 -2.202) 3.130 10.328 ( -2.051 0.000 -7.287) 7.570 10.441 ( 1.439 0.000 -6.690) 6.843 10.745 ( 5.886 -0.000 9.675) 11.325 10.838 ( 6.687 0.000 2.419) 7.111 13.550 ( -11.108 -0.000 18.685) 21.738 14.751 ( -4.642 -0.000 1.042) 4.757 15.654 ( 16.174 0.000 -2.578) 16.378 15.820 ( -5.240 -0.000 -2.980) 6.029 17.410 ( -9.862 -0.000 -0.121) 9.863 17.426 ( 8.201 0.000 -0.203) 8.203 17.848 ( -3.024 -0.000 0.672) 3.098 18.237 ( -0.262 0.000 -4.196) 4.205 18.585 ( 4.461 0.000 0.556) 4.496 18.589 ( 11.905 0.000 0.012) 11.905 18.957 ( -12.873 -0.000 -2.252) 13.069 19.342 ( -3.363 0.000 -11.565) 12.044 ======================= Grid point 69 (31/42) ======================= q-point: ( 0.31 -0.19 0.44) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 80 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.456 ( -8.162 8.162 -8.043) 14.068 1.532 ( -2.823 2.823 -7.819) 8.779 1.762 ( -6.149 6.149 0.781) 8.731 1.902 ( -9.018 9.018 11.631) 17.260 1.917 ( -2.342 2.342 -2.745) 4.301 2.034 ( -4.559 4.559 -2.088) 6.778 2.144 ( -7.658 7.658 3.747) 11.460 2.176 ( -6.252 6.252 -4.012) 9.710 2.336 ( 7.889 -7.889 7.555) 13.474 2.420 ( -0.466 0.466 -1.512) 1.649 2.510 ( -1.667 1.667 4.629) 5.195 2.546 ( -3.966 3.966 0.613) 5.642 2.647 ( 6.281 -6.281 4.497) 9.957 2.746 ( -0.114 0.114 0.384) 0.416 2.796 ( -1.729 1.729 0.983) 2.635 2.993 ( -1.585 1.585 -3.233) 3.934 3.183 ( -1.849 1.849 -3.659) 4.497 3.191 ( 6.312 -6.312 -3.958) 9.764 3.337 ( 7.716 -7.716 -1.303) 10.989 3.350 ( 8.782 -8.782 -3.792) 12.986 3.465 ( 0.788 -0.788 3.424) 3.601 3.491 ( 8.838 -8.838 1.313) 12.568 3.535 ( -1.736 1.736 8.857) 9.191 3.706 ( 2.861 -2.861 6.727) 7.850 3.842 ( -0.333 0.333 3.346) 3.379 3.998 ( -1.005 1.005 -14.876) 14.943 4.317 ( -5.816 5.816 -2.441) 8.580 4.404 ( -0.053 0.053 0.251) 0.262 4.577 ( 3.242 -3.242 -2.023) 5.012 4.665 ( 0.693 -0.693 -2.802) 2.968 4.676 ( 0.080 -0.080 0.499) 0.511 4.845 ( -2.833 2.833 0.028) 4.007 4.889 ( 0.853 -0.853 3.475) 3.679 4.968 ( 5.010 -5.010 -0.453) 7.100 5.263 ( 3.048 -3.048 -1.079) 4.443 5.452 ( 2.941 -2.941 2.338) 4.771 5.630 ( -11.502 11.502 -1.186) 16.310 5.792 ( -8.618 8.618 5.344) 13.307 5.935 ( -0.835 0.835 -1.694) 2.065 5.993 ( 1.049 -1.049 3.692) 3.979 6.112 ( 0.644 -0.644 -2.747) 2.894 6.365 ( 0.413 -0.413 -10.642) 10.658 6.387 ( -4.491 4.491 -0.370) 6.362 6.429 ( -0.147 0.147 -2.737) 2.745 6.510 ( 4.716 -4.716 -2.450) 7.105 6.527 ( -7.655 7.655 -4.256) 11.632 6.676 ( -0.272 0.272 0.051) 0.387 6.811 ( -0.069 0.069 -1.386) 1.389 6.856 ( 3.723 -3.723 -2.194) 5.703 6.960 ( 6.690 -6.690 12.849) 15.957 7.179 ( 2.136 -2.136 9.373) 9.848 7.284 ( 0.140 -0.140 -4.218) 4.223 7.398 ( -0.063 0.063 0.147) 0.172 7.570 ( -1.353 1.353 6.892) 7.153 7.588 ( -0.069 0.069 -0.137) 0.169 7.600 ( -0.136 0.136 -0.876) 0.897 7.743 ( 5.621 -5.621 2.850) 8.445 8.123 ( 0.083 -0.083 3.513) 3.515 8.347 ( -0.800 0.800 -0.542) 1.255 8.349 ( -0.889 0.889 -0.361) 1.308 8.533 ( -6.808 6.808 -5.172) 10.929 8.951 ( -1.232 1.232 -3.346) 3.773 9.793 ( -3.321 -1.926 0.894) 3.942 9.793 ( 1.686 3.562 0.856) 4.032 9.905 ( -0.251 0.251 4.377) 4.392 9.957 ( -1.205 1.205 -1.751) 2.443 10.026 ( 0.548 -0.548 -0.719) 1.057 10.171 ( 0.905 -0.905 -1.781) 2.193 10.374 ( 0.779 -0.779 -5.954) 6.055 10.403 ( 1.104 -1.104 -7.841) 7.995 10.624 ( 0.736 -0.736 6.030) 6.119 10.800 ( 7.983 -7.983 5.371) 12.502 13.585 ( -23.087 23.087 10.014) 34.151 15.182 ( 9.504 -9.504 2.171) 13.615 15.183 ( 6.038 -6.038 -2.239) 8.828 15.880 ( -3.903 3.903 -2.813) 6.195 17.386 ( 9.883 -9.883 -0.545) 13.987 17.562 ( -5.496 5.496 -0.229) 7.776 18.067 ( 0.600 -0.600 0.924) 1.254 18.165 ( 2.540 -2.540 -0.607) 3.643 18.247 ( -0.007 0.007 -4.145) 4.145 18.555 ( 7.847 -7.847 0.381) 11.104 19.081 ( -13.638 13.638 -3.842) 19.666 19.397 ( 1.029 -1.029 -5.000) 5.208 ======================= Grid point 75 (32/42) ======================= q-point: (-0.25 -0.25 0.25) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 42 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.276 ( -0.000 0.000 -2.300) 2.300 1.276 ( -0.000 0.000 -2.300) 2.300 1.853 ( 0.000 -0.000 9.032) 9.032 1.853 ( 0.000 -0.000 9.032) 9.032 2.020 ( 0.000 -0.000 4.071) 4.071 2.086 ( -0.000 0.000 -2.763) 2.763 2.086 ( -0.000 0.000 -2.763) 2.763 2.140 ( -0.000 0.000 -8.500) 8.500 2.231 ( 0.000 -0.000 0.438) 0.438 2.507 ( -0.000 0.000 -10.305) 10.305 2.591 ( 0.000 -0.000 1.069) 1.069 2.591 ( 0.000 -0.000 1.069) 1.069 2.807 ( -0.000 0.000 -0.983) 0.983 2.807 ( -0.000 0.000 -0.983) 0.983 2.933 ( -0.000 0.000 -2.491) 2.491 2.946 ( 0.000 -0.000 13.017) 13.017 3.016 ( 0.000 -0.000 1.875) 1.875 3.016 ( 0.000 -0.000 1.875) 1.875 3.288 ( -0.000 0.000 -0.833) 0.833 3.355 ( -0.000 0.000 -0.922) 0.922 3.355 ( -0.000 0.000 -0.922) 0.922 3.760 ( -0.000 0.000 -3.672) 3.672 3.782 ( 0.000 -0.000 5.663) 5.663 3.835 ( -0.000 0.000 -6.689) 6.689 4.009 ( 0.000 -0.000 3.721) 3.721 4.009 ( 0.000 -0.000 3.721) 3.721 4.155 ( -0.000 0.000 -7.431) 7.431 4.237 ( -0.000 0.000 -11.600) 11.600 4.360 ( -0.000 0.000 -1.734) 1.734 4.360 ( -0.000 0.000 -1.734) 1.734 4.569 ( 0.000 -0.000 7.234) 7.234 5.068 ( 0.000 -0.000 3.165) 3.165 5.068 ( 0.000 -0.000 3.165) 3.165 5.083 ( -0.000 0.000 -0.348) 0.348 5.248 ( 0.000 -0.000 14.456) 14.456 5.520 ( -0.000 0.000 -1.048) 1.048 5.528 ( 0.000 -0.000 2.624) 2.624 5.746 ( -0.000 0.000 -6.626) 6.626 5.816 ( 0.000 -0.000 0.238) 0.238 5.956 ( -0.000 0.000 -4.223) 4.223 6.061 ( -0.000 0.000 -3.203) 3.203 6.061 ( -0.000 0.000 -3.203) 3.203 6.230 ( -0.000 0.000 -2.662) 2.662 6.397 ( -0.000 0.000 -9.633) 9.633 6.457 ( -0.000 0.000 -4.226) 4.226 6.762 ( -0.000 0.000 -5.806) 5.806 6.875 ( 0.000 -0.000 6.253) 6.253 6.875 ( 0.000 -0.000 6.253) 6.253 6.908 ( 0.000 -0.000 6.604) 6.604 6.954 ( -0.000 0.000 -3.528) 3.528 6.954 ( -0.000 0.000 -3.528) 3.528 7.301 ( 0.000 -0.000 3.297) 3.297 7.539 ( 0.000 -0.000 0.188) 0.188 7.539 ( 0.000 -0.000 0.188) 0.188 7.742 ( 0.000 -0.000 8.305) 8.305 7.882 ( -0.000 0.000 -1.276) 1.276 7.882 ( -0.000 0.000 -1.276) 1.276 8.105 ( -0.000 0.000 -6.907) 6.907 8.334 ( 0.000 -0.000 0.319) 0.319 8.334 ( 0.000 -0.000 0.319) 0.319 8.487 ( -0.000 0.000 -9.204) 9.204 8.663 ( 0.000 -0.000 9.269) 9.269 9.843 ( -0.000 0.000 -0.640) 0.640 9.843 ( -0.000 0.000 -0.640) 0.640 9.946 ( -0.000 0.000 -4.421) 4.421 9.994 ( 0.000 -0.000 5.414) 5.414 10.038 ( -0.000 0.000 -4.182) 4.182 10.038 ( -0.000 0.000 -4.182) 4.182 10.062 ( 0.000 -0.000 1.087) 1.087 10.080 ( 0.000 -0.000 1.778) 1.778 10.886 ( 0.000 -0.000 3.236) 3.236 10.886 ( 0.000 -0.000 3.236) 3.236 14.376 ( 0.000 -0.000 5.891) 5.891 15.312 ( 0.000 -0.000 7.726) 7.726 15.312 ( 0.000 -0.000 7.726) 7.726 15.596 ( -0.000 0.000 -9.704) 9.704 17.175 ( -0.000 0.000 -0.693) 0.693 17.722 ( -0.000 0.000 -0.871) 0.871 17.939 ( -0.000 0.000 -4.053) 4.053 18.159 ( 0.000 -0.000 2.423) 2.423 18.159 ( 0.000 -0.000 2.423) 2.423 18.228 ( 0.000 -0.000 0.049) 0.049 19.047 ( -0.000 0.000 -5.071) 5.071 19.047 ( -0.000 0.000 -5.071) 5.071 ======================= Grid point 77 (33/42) ======================= q-point: ( 0.75 -0.25 -0.25) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 30 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.591 ( 0.000 0.000 -1.853) 1.853 1.591 ( 0.000 0.000 1.853) 1.853 1.712 ( -0.000 -0.000 -15.963) 15.963 1.712 ( 0.000 0.000 15.963) 15.963 1.915 ( 0.000 0.000 -0.119) 0.119 1.915 ( 0.000 0.000 0.119) 0.119 2.303 ( -0.000 -0.000 -7.209) 7.209 2.303 ( 0.000 0.000 7.209) 7.209 2.640 ( 0.000 0.000 -1.122) 1.122 2.640 ( -0.000 -0.000 1.121) 1.121 2.643 ( -0.000 -0.000 -11.829) 11.829 2.643 ( 0.000 0.000 11.829) 11.829 2.775 ( -0.000 -0.000 -3.560) 3.560 2.775 ( 0.000 0.000 3.560) 3.560 2.957 ( 0.000 0.000 -11.989) 11.989 2.957 ( 0.000 0.000 11.989) 11.989 2.980 ( -0.000 -0.000 -0.016) 0.016 2.980 ( 0.000 0.000 0.016) 0.016 3.285 ( 0.000 0.000 -6.671) 6.671 3.285 ( -0.000 -0.000 6.671) 6.671 3.454 ( 0.000 0.000 -1.682) 1.682 3.454 ( 0.000 0.000 1.682) 1.682 3.719 ( -0.000 -0.000 -8.581) 8.581 3.719 ( -0.000 -0.000 8.581) 8.581 3.895 ( 0.000 0.000 -1.045) 1.045 3.895 ( -0.000 -0.000 1.045) 1.045 4.413 ( -0.000 -0.000 -7.065) 7.065 4.413 ( -0.000 -0.000 7.065) 7.065 4.468 ( 0.000 0.000 -3.114) 3.114 4.468 ( -0.000 -0.000 3.114) 3.114 4.663 ( -0.000 -0.000 -5.711) 5.711 4.663 ( 0.000 0.000 5.711) 5.711 4.826 ( -0.000 -0.000 -3.474) 3.474 4.826 ( -0.000 -0.000 3.474) 3.474 5.256 ( 0.000 0.000 -0.674) 0.674 5.256 ( 0.000 0.000 0.674) 0.674 5.873 ( -0.000 -0.000 -1.333) 1.333 5.873 ( -0.000 -0.000 1.333) 1.333 5.888 ( 0.000 0.000 -8.548) 8.548 5.888 ( 0.000 0.000 8.548) 8.548 6.106 ( -0.000 -0.000 -0.001) 0.001 6.106 ( 0.000 0.000 0.001) 0.001 6.259 ( -0.000 -0.000 -1.678) 1.678 6.259 ( 0.000 0.000 1.678) 1.678 6.501 ( 0.000 0.000 -5.364) 5.364 6.501 ( -0.000 -0.000 5.364) 5.364 6.539 ( 0.000 0.000 -13.056) 13.056 6.539 ( 0.000 0.000 13.056) 13.056 7.118 ( -0.000 -0.000 -0.876) 0.876 7.118 ( 0.000 0.000 0.876) 0.876 7.407 ( 0.000 0.000 -0.255) 0.255 7.407 ( 0.000 0.000 0.255) 0.255 7.606 ( 0.000 0.000 -1.451) 1.451 7.606 ( 0.000 0.000 1.451) 1.451 7.770 ( 0.000 0.000 -5.184) 5.184 7.770 ( 0.000 0.000 5.184) 5.184 8.003 ( 0.000 0.000 -8.187) 8.187 8.003 ( 0.000 0.000 8.187) 8.187 8.351 ( 0.000 0.000 -1.251) 1.251 8.351 ( -0.000 -0.000 1.251) 1.251 8.564 ( 0.000 0.000 -8.865) 8.865 8.564 ( 0.000 0.000 8.865) 8.865 9.781 ( -0.000 -0.000 -1.930) 1.930 9.781 ( 0.000 0.000 1.930) 1.930 9.969 ( 0.000 0.000 -4.343) 4.343 9.969 ( 0.000 0.000 4.343) 4.343 10.048 ( 0.000 0.000 -1.863) 1.863 10.048 ( 0.000 0.000 1.863) 1.863 10.097 ( -0.000 -0.000 -3.659) 3.659 10.097 ( 0.000 0.000 3.659) 3.659 10.931 ( -0.000 -0.000 -3.818) 3.818 10.931 ( 0.000 0.000 3.818) 3.818 14.567 ( 0.000 0.000 -22.069) 22.069 14.567 ( 0.000 0.000 22.069) 22.069 15.506 ( 0.000 0.000 -3.027) 3.027 15.506 ( 0.000 0.000 3.027) 3.027 17.550 ( -0.000 -0.000 -4.550) 4.550 17.550 ( -0.000 -0.000 4.550) 4.550 18.206 ( 0.000 0.000 -2.775) 2.775 18.206 ( -0.000 -0.000 2.775) 2.775 18.232 ( 0.000 0.000 -0.293) 0.293 18.232 ( 0.000 0.000 0.293) 0.293 18.919 ( -0.000 -0.000 -6.603) 6.603 18.919 ( 0.000 0.000 6.603) 6.603 ======================= Grid point 82 (34/42) ======================= q-point: ( 0.50 -0.25 -0.50) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 80 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.282 ( -9.356 -0.000 -3.823) 10.107 1.457 ( 3.032 0.000 -8.237) 8.777 1.851 ( 0.900 -0.000 1.332) 1.607 1.866 ( -6.056 -0.000 -5.074) 7.901 2.010 ( 2.848 0.000 -6.928) 7.491 2.142 ( -1.019 -0.000 1.155) 1.540 2.227 ( 0.866 0.000 -2.768) 2.900 2.261 ( -5.892 -0.000 3.282) 6.744 2.292 ( -1.221 -0.000 0.778) 1.448 2.415 ( -1.270 -0.000 0.611) 1.409 2.564 ( -8.552 -0.000 3.835) 9.373 2.581 ( 7.858 0.000 5.987) 9.879 2.775 ( 0.994 -0.000 3.223) 3.373 2.859 ( 0.627 -0.000 1.214) 1.366 2.892 ( 0.378 -0.000 0.694) 0.790 2.948 ( -0.780 0.000 -2.677) 2.789 3.005 ( -2.919 -0.000 4.035) 4.980 3.094 ( 7.507 0.000 -2.364) 7.871 3.114 ( 12.439 0.000 -6.246) 13.919 3.354 ( 1.265 -0.000 1.967) 2.339 3.375 ( 4.448 0.000 2.778) 5.244 3.610 ( -8.369 -0.000 1.992) 8.602 3.619 ( -3.432 -0.000 5.956) 6.874 3.759 ( -2.711 0.000 -3.381) 4.334 3.859 ( 6.296 0.000 3.691) 7.298 3.914 ( -1.709 -0.000 2.536) 3.058 4.346 ( -10.349 -0.000 -2.300) 10.602 4.349 ( -4.851 -0.000 -1.304) 5.023 4.487 ( 5.045 0.000 -3.719) 6.268 4.605 ( 2.827 0.000 -6.807) 7.371 4.675 ( 7.752 0.000 -0.661) 7.780 4.867 ( 0.116 -0.000 2.199) 2.202 4.917 ( -1.056 -0.000 1.678) 1.982 4.933 ( -0.680 -0.000 0.423) 0.801 5.206 ( 6.043 0.000 -0.817) 6.098 5.498 ( 3.661 0.000 3.312) 4.936 5.734 ( -1.819 0.000 -8.416) 8.610 5.778 ( -9.621 -0.000 -1.487) 9.735 5.995 ( -1.069 0.000 -3.603) 3.758 6.053 ( -2.452 -0.000 4.699) 5.301 6.191 ( 2.495 -0.000 4.899) 5.498 6.202 ( 2.025 0.000 -5.672) 6.022 6.247 ( -0.320 0.000 -1.108) 1.153 6.478 ( -5.899 -0.000 -0.655) 5.935 6.495 ( -7.097 -0.000 1.301) 7.216 6.554 ( -9.079 -0.000 -2.678) 9.466 6.635 ( 2.126 0.000 -3.647) 4.221 6.709 ( -4.554 -0.000 0.457) 4.577 6.874 ( 1.475 0.000 -0.486) 1.553 7.097 ( 5.564 0.000 4.055) 6.884 7.176 ( 5.376 0.000 1.540) 5.592 7.323 ( 6.326 0.000 1.121) 6.425 7.396 ( 4.125 -0.000 5.654) 6.999 7.553 ( -0.911 0.000 -1.181) 1.492 7.586 ( 2.019 0.000 -0.429) 2.064 7.725 ( -2.597 -0.000 6.714) 7.199 7.795 ( 3.704 -0.000 5.523) 6.650 8.232 ( -1.736 -0.000 6.593) 6.818 8.339 ( -0.819 -0.000 -0.445) 0.932 8.348 ( -0.465 0.000 -0.639) 0.790 8.456 ( -5.267 0.000 -8.792) 10.250 8.848 ( 0.154 0.000 -7.234) 7.235 9.804 ( -3.000 -0.000 2.130) 3.680 9.870 ( -0.984 -0.000 0.596) 1.151 9.921 ( -1.053 0.000 -2.819) 3.009 9.994 ( 0.009 -0.000 0.684) 0.684 10.001 ( -0.759 -0.000 3.161) 3.250 10.111 ( 1.172 0.000 -3.340) 3.540 10.235 ( -0.170 0.000 -5.156) 5.159 10.260 ( 1.647 0.000 -6.631) 6.832 10.769 ( 4.451 -0.000 5.406) 7.003 10.775 ( 4.720 0.000 4.333) 6.407 14.079 ( -10.895 -0.000 8.162) 13.613 14.938 ( -6.779 -0.000 4.475) 8.123 15.251 ( 15.837 0.000 1.128) 15.877 15.849 ( -4.191 0.000 -5.176) 6.660 17.264 ( 5.510 0.000 -0.409) 5.525 17.629 ( -10.364 -0.000 -0.992) 10.412 17.959 ( -5.657 -0.000 0.984) 5.742 18.140 ( -0.223 0.000 -5.723) 5.727 18.289 ( 13.758 0.000 0.173) 13.759 18.414 ( 10.581 0.000 0.977) 10.626 19.164 ( -10.104 -0.000 -5.268) 11.395 19.246 ( -3.464 0.000 -7.195) 7.986 ======================= Grid point 86 (35/42) ======================= q-point: ( 0.25 -0.25 -0.25) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 61 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.152 ( -22.449 -0.000 0.000) 22.449 1.291 ( -25.826 -0.000 0.000) 25.826 1.587 ( -26.728 -0.000 0.000) 26.728 1.821 ( -4.305 -0.000 0.000) 4.305 1.906 ( -6.274 -0.000 0.000) 6.274 2.106 ( 8.036 0.000 -0.000) 8.036 2.124 ( -7.761 -0.000 0.000) 7.761 2.295 ( 6.833 0.000 -0.000) 6.833 2.321 ( 2.192 0.000 -0.000) 2.192 2.326 ( -0.153 -0.000 0.000) 0.153 2.338 ( -4.320 -0.000 0.000) 4.320 2.468 ( 5.161 0.000 -0.000) 5.161 2.531 ( -4.630 -0.000 0.000) 4.630 2.866 ( -12.231 -0.000 0.000) 12.231 2.898 ( 0.983 0.000 -0.000) 0.983 2.902 ( 8.351 0.000 -0.000) 8.351 3.053 ( -5.404 -0.000 0.000) 5.404 3.315 ( 7.507 0.000 -0.000) 7.507 3.325 ( 9.334 0.000 -0.000) 9.334 3.437 ( 10.373 0.000 -0.000) 10.373 3.485 ( 3.171 0.000 -0.000) 3.171 3.541 ( 11.140 0.000 -0.000) 11.140 3.778 ( -1.833 -0.000 0.000) 1.833 3.810 ( 6.756 0.000 -0.000) 6.756 3.904 ( 17.695 0.000 -0.000) 17.695 4.117 ( -11.248 -0.000 0.000) 11.248 4.174 ( -9.509 -0.000 0.000) 9.509 4.278 ( -10.291 -0.000 0.000) 10.291 4.453 ( 3.620 0.000 -0.000) 3.620 4.707 ( 7.088 0.000 -0.000) 7.088 4.796 ( -1.868 -0.000 0.000) 1.868 4.829 ( -1.877 -0.000 0.000) 1.877 4.961 ( 1.423 0.000 -0.000) 1.423 5.016 ( 9.966 0.000 -0.000) 9.966 5.333 ( 3.876 0.000 -0.000) 3.876 5.511 ( -14.831 -0.000 0.000) 14.831 5.609 ( 10.744 0.000 -0.000) 10.744 5.752 ( -10.593 -0.000 0.000) 10.593 5.797 ( -1.922 -0.000 0.000) 1.922 5.893 ( -0.441 -0.000 0.000) 0.441 6.160 ( 1.053 0.000 -0.000) 1.053 6.317 ( -7.620 -0.000 0.000) 7.620 6.320 ( -6.753 -0.000 0.000) 6.753 6.373 ( -7.976 -0.000 0.000) 7.976 6.480 ( -13.719 -0.000 0.000) 13.719 6.555 ( 0.424 0.000 -0.000) 0.424 6.577 ( 4.900 0.000 -0.000) 4.900 6.921 ( 7.818 0.000 -0.000) 7.818 6.921 ( 0.198 0.000 -0.000) 0.198 7.053 ( 18.539 0.000 -0.000) 18.539 7.100 ( 5.867 0.000 -0.000) 5.867 7.350 ( -2.037 -0.000 0.000) 2.037 7.402 ( -2.433 -0.000 0.000) 2.433 7.484 ( 0.176 0.000 -0.000) 0.176 7.574 ( -1.400 -0.000 0.000) 1.400 7.650 ( 2.209 0.000 -0.000) 2.209 7.846 ( 8.601 0.000 -0.000) 8.601 8.102 ( 1.031 0.000 -0.000) 1.031 8.304 ( -2.014 -0.000 0.000) 2.014 8.315 ( -6.339 -0.000 0.000) 6.339 8.446 ( -8.968 -0.000 0.000) 8.968 8.936 ( -3.513 -0.000 0.000) 3.513 9.693 ( -1.526 -0.000 0.000) 1.526 9.851 ( -0.191 -0.000 0.000) 0.191 9.876 ( 2.132 0.000 -0.000) 2.132 9.978 ( -1.307 -0.000 0.000) 1.307 9.986 ( -1.379 -0.000 0.000) 1.379 10.231 ( 2.389 0.000 -0.000) 2.389 10.489 ( -0.040 -0.000 0.000) 0.040 10.517 ( 0.970 0.000 -0.000) 0.970 10.550 ( 2.764 0.000 -0.000) 2.764 10.807 ( 8.384 0.000 -0.000) 8.384 13.344 ( -22.323 -0.000 0.000) 22.323 14.739 ( -3.664 -0.000 0.000) 3.664 15.681 ( 17.277 0.000 -0.000) 17.277 15.850 ( -5.134 -0.000 0.000) 5.134 17.411 ( -10.015 -0.000 0.000) 10.015 17.428 ( 8.213 0.000 -0.000) 8.213 17.841 ( -3.131 -0.000 0.000) 3.131 18.282 ( -0.180 -0.000 0.000) 0.180 18.579 ( 4.717 0.000 -0.000) 4.717 18.590 ( 11.517 0.000 -0.000) 11.517 18.981 ( -13.601 -0.000 0.000) 13.601 19.477 ( 2.890 0.000 -0.000) 2.890 ======================= Grid point 89 (36/42) ======================= q-point: ( 0.25 -0.25 -0.50) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 46 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.614 ( -2.413 2.413 0.000) 3.413 1.663 ( -8.652 8.652 0.000) 12.236 1.664 ( -15.657 15.657 0.000) 22.143 1.755 ( -8.259 8.259 0.000) 11.679 1.962 ( -5.029 5.029 0.000) 7.111 2.057 ( -7.470 7.470 0.000) 10.564 2.091 ( -7.515 7.515 0.000) 10.628 2.226 ( 9.180 -9.180 -0.000) 12.982 2.264 ( -8.582 8.582 0.000) 12.137 2.420 ( 4.104 -4.104 -0.000) 5.804 2.435 ( -0.028 0.028 0.000) 0.040 2.555 ( -2.040 2.040 0.000) 2.885 2.612 ( 4.953 -4.953 -0.000) 7.004 2.716 ( 0.654 -0.654 -0.000) 0.924 2.798 ( -1.797 1.797 0.000) 2.542 3.011 ( -2.467 2.467 0.000) 3.489 3.268 ( 9.373 -9.373 -0.000) 13.256 3.292 ( -5.032 5.032 0.000) 7.116 3.350 ( 7.405 -7.405 -0.000) 10.473 3.383 ( 1.367 -1.368 -0.000) 1.934 3.389 ( 3.851 -3.851 -0.000) 5.447 3.438 ( 1.104 -1.104 -0.000) 1.561 3.471 ( 11.034 -11.034 -0.000) 15.604 3.598 ( 5.848 -5.848 -0.000) 8.271 3.805 ( -0.511 0.511 0.000) 0.722 4.194 ( -8.122 8.122 0.000) 11.486 4.343 ( -5.833 5.833 0.000) 8.249 4.411 ( 6.470 -6.470 -0.000) 9.150 4.598 ( 3.167 -3.167 -0.000) 4.479 4.623 ( 3.578 -3.578 -0.000) 5.060 4.694 ( 0.359 -0.359 -0.000) 0.507 4.845 ( -2.809 2.809 0.000) 3.973 4.858 ( -2.936 2.936 0.000) 4.152 4.966 ( 5.836 -5.836 -0.000) 8.253 5.274 ( 3.035 -3.035 -0.000) 4.293 5.430 ( 4.683 -4.683 -0.000) 6.623 5.641 ( -11.920 11.920 0.000) 16.858 5.735 ( -8.920 8.920 0.000) 12.615 5.951 ( 1.183 -1.183 -0.000) 1.673 5.959 ( -2.035 2.035 0.000) 2.878 6.145 ( 0.703 -0.703 -0.000) 0.995 6.386 ( -4.567 4.567 0.000) 6.459 6.456 ( -4.291 4.291 0.000) 6.068 6.533 ( 12.266 -12.266 -0.000) 17.347 6.545 ( -0.571 0.571 0.000) 0.807 6.590 ( -2.398 2.398 0.000) 3.391 6.643 ( -7.682 7.682 0.000) 10.863 6.765 ( 8.895 -8.895 -0.000) 12.580 6.831 ( 1.823 -1.823 -0.000) 2.579 6.961 ( -0.583 0.583 0.000) 0.825 6.999 ( 4.418 -4.418 -0.000) 6.248 7.373 ( -1.004 1.004 0.000) 1.420 7.396 ( -2.065 2.065 0.000) 2.920 7.456 ( -0.357 0.357 0.000) 0.505 7.589 ( -0.325 0.325 0.000) 0.459 7.615 ( 0.083 -0.083 -0.000) 0.117 7.712 ( 7.455 -7.455 -0.000) 10.543 8.089 ( 0.067 -0.067 -0.000) 0.095 8.352 ( -1.116 1.116 0.000) 1.578 8.354 ( -0.760 0.760 0.000) 1.075 8.587 ( -7.798 7.798 0.000) 11.028 8.984 ( -2.110 2.110 0.000) 2.984 9.782 ( 0.629 -0.629 -0.000) 0.889 9.785 ( -1.708 1.708 0.000) 2.416 9.854 ( -0.179 0.179 0.000) 0.253 9.975 ( -1.367 1.367 0.000) 1.934 10.034 ( 0.448 -0.448 -0.000) 0.634 10.189 ( 0.991 -0.991 -0.000) 1.401 10.486 ( -0.154 0.154 0.000) 0.218 10.508 ( 0.623 -0.623 -0.000) 0.881 10.511 ( 1.585 -1.585 -0.000) 2.241 10.720 ( 9.827 -9.827 -0.000) 13.897 13.482 ( -26.933 26.933 0.000) 38.090 15.159 ( 10.204 -10.204 -0.000) 14.430 15.206 ( 7.026 -7.026 -0.000) 9.936 15.908 ( -3.813 3.813 0.000) 5.393 17.392 ( 10.188 -10.188 -0.000) 14.408 17.564 ( -5.689 5.689 0.000) 8.045 18.057 ( 0.567 -0.567 -0.000) 0.802 18.171 ( 2.460 -2.460 -0.000) 3.479 18.291 ( 0.037 -0.037 -0.000) 0.053 18.551 ( 7.748 -7.748 -0.000) 10.958 19.122 ( -13.608 13.608 0.000) 19.245 19.450 ( 1.687 -1.687 -0.000) 2.386 ======================= Grid point 95 (37/42) ======================= q-point: (-0.31 -0.31 0.31) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 36 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.278 ( -0.000 0.000 -0.722) 0.722 1.278 ( -0.000 0.000 -0.722) 0.722 1.815 ( -0.000 0.000 -4.506) 4.506 1.815 ( -0.000 0.000 -4.506) 4.506 1.936 ( 0.000 -0.000 4.301) 4.301 2.154 ( -0.000 0.000 -3.173) 3.173 2.154 ( -0.000 0.000 -3.173) 3.173 2.276 ( -0.000 0.000 -5.525) 5.525 2.305 ( -0.000 0.000 -7.491) 7.491 2.517 ( 0.000 -0.000 4.197) 4.197 2.517 ( 0.000 -0.000 4.197) 4.197 2.676 ( 0.000 -0.000 13.919) 13.919 2.689 ( -0.000 0.000 -8.144) 8.144 2.830 ( -0.000 0.000 -1.477) 1.477 2.830 ( -0.000 0.000 -1.477) 1.477 2.955 ( -0.000 0.000 -0.162) 0.162 2.984 ( 0.000 -0.000 2.268) 2.268 2.984 ( 0.000 -0.000 2.268) 2.268 3.229 ( 0.000 -0.000 5.965) 5.965 3.397 ( -0.000 0.000 -1.054) 1.054 3.397 ( -0.000 0.000 -1.054) 1.054 3.704 ( 0.000 -0.000 1.847) 1.847 3.777 ( 0.000 -0.000 2.798) 2.798 3.905 ( 0.000 -0.000 6.218) 6.218 3.905 ( 0.000 -0.000 6.218) 6.218 3.942 ( -0.000 0.000 -2.946) 2.946 4.294 ( -0.000 0.000 -6.452) 6.452 4.418 ( -0.000 0.000 -4.303) 4.303 4.418 ( -0.000 0.000 -4.303) 4.303 4.446 ( 0.000 -0.000 4.324) 4.324 4.449 ( -0.000 0.000 -9.379) 9.379 4.985 ( 0.000 -0.000 11.468) 11.468 5.008 ( 0.000 -0.000 2.720) 2.720 5.008 ( 0.000 -0.000 2.720) 2.720 5.096 ( -0.000 0.000 -1.025) 1.025 5.514 ( 0.000 -0.000 1.607) 1.607 5.569 ( -0.000 0.000 -6.603) 6.603 5.847 ( -0.000 0.000 -2.757) 2.757 5.879 ( -0.000 0.000 -6.619) 6.619 6.045 ( -0.000 0.000 -4.378) 4.378 6.126 ( -0.000 0.000 -2.677) 2.677 6.126 ( -0.000 0.000 -2.677) 2.677 6.259 ( -0.000 0.000 -0.275) 0.275 6.524 ( -0.000 0.000 -2.380) 2.380 6.553 ( -0.000 0.000 -5.839) 5.839 6.740 ( 0.000 -0.000 6.764) 6.764 6.740 ( 0.000 -0.000 6.764) 6.764 6.779 ( 0.000 -0.000 5.897) 5.897 6.891 ( -0.000 0.000 -6.663) 6.663 7.027 ( -0.000 0.000 -3.954) 3.954 7.027 ( -0.000 0.000 -3.954) 3.954 7.187 ( 0.000 -0.000 7.839) 7.839 7.543 ( -0.000 0.000 -0.586) 0.586 7.543 ( -0.000 0.000 -0.586) 0.586 7.565 ( 0.000 -0.000 9.517) 9.517 7.864 ( 0.000 -0.000 3.375) 3.375 7.864 ( 0.000 -0.000 3.375) 3.375 8.286 ( -0.000 0.000 -11.030) 11.030 8.333 ( -0.000 0.000 -0.452) 0.452 8.333 ( -0.000 0.000 -0.452) 0.452 8.453 ( 0.000 -0.000 11.090) 11.090 8.670 ( -0.000 0.000 -9.177) 9.177 9.875 ( -0.000 0.000 -2.480) 2.480 9.875 ( -0.000 0.000 -2.480) 2.480 9.895 ( 0.000 -0.000 4.430) 4.430 10.030 ( -0.000 0.000 -3.954) 3.954 10.034 ( 0.000 -0.000 2.902) 2.902 10.055 ( 0.000 -0.000 0.688) 0.688 10.131 ( -0.000 0.000 -5.039) 5.039 10.131 ( -0.000 0.000 -5.039) 5.039 10.811 ( 0.000 -0.000 4.332) 4.332 10.811 ( 0.000 -0.000 4.332) 4.332 14.284 ( 0.000 -0.000 2.999) 2.999 15.161 ( 0.000 -0.000 7.466) 7.466 15.161 ( 0.000 -0.000 7.466) 7.466 15.770 ( -0.000 0.000 -7.706) 7.706 17.188 ( -0.000 0.000 -0.627) 0.627 17.751 ( -0.000 0.000 -2.063) 2.063 18.032 ( -0.000 0.000 -5.302) 5.302 18.113 ( 0.000 -0.000 2.186) 2.186 18.113 ( 0.000 -0.000 2.186) 2.186 18.231 ( -0.000 0.000 -0.287) 0.287 19.160 ( -0.000 0.000 -6.152) 6.152 19.160 ( -0.000 0.000 -6.152) 6.152 ======================= Grid point 102 (38/42) ======================= q-point: ( 0.44 -0.31 -0.44) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 80 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.446 ( -16.215 -0.000 -10.184) 19.147 1.658 ( -5.903 0.000 -10.269) 11.845 1.840 ( 0.693 0.000 -1.522) 1.672 1.924 ( -7.195 -0.000 -0.666) 7.226 2.082 ( -1.721 -0.000 4.958) 5.248 2.145 ( -1.527 0.000 -4.736) 4.976 2.161 ( 6.291 -0.000 6.243) 8.863 2.230 ( -2.638 -0.000 -1.950) 3.280 2.308 ( -6.883 -0.000 0.513) 6.902 2.418 ( -1.865 -0.000 -1.343) 2.298 2.479 ( -17.044 -0.000 3.617) 17.423 2.493 ( 3.371 -0.000 4.538) 5.653 2.716 ( 6.243 0.000 2.400) 6.688 2.720 ( -4.825 -0.000 9.019) 10.228 2.846 ( 2.539 0.000 0.036) 2.540 3.033 ( -8.431 -0.000 -6.827) 10.848 3.090 ( 4.768 0.000 -5.311) 7.137 3.148 ( 10.433 0.000 -2.927) 10.835 3.200 ( 6.615 0.000 1.035) 6.696 3.308 ( 9.980 0.000 3.988) 10.748 3.355 ( 9.901 0.000 -6.419) 11.800 3.467 ( -11.239 -0.000 9.739) 14.872 3.501 ( 1.475 -0.000 4.932) 5.148 3.752 ( 9.672 0.000 7.335) 12.139 3.844 ( -0.904 -0.000 3.313) 3.435 3.996 ( 1.191 0.000 -16.960) 17.002 4.381 ( -12.842 -0.000 -1.110) 12.889 4.390 ( -4.952 -0.000 -1.971) 5.330 4.545 ( 5.008 0.000 -2.084) 5.424 4.611 ( 2.164 -0.000 7.898) 8.189 4.725 ( 5.563 0.000 -5.020) 7.493 4.859 ( 3.226 0.000 -0.801) 3.324 4.892 ( -1.687 -0.000 0.957) 1.939 4.920 ( -0.553 -0.000 1.058) 1.194 5.225 ( 4.889 0.000 -0.900) 4.971 5.413 ( 7.722 0.000 4.246) 8.812 5.801 ( -10.658 -0.000 -0.841) 10.691 5.887 ( -5.445 0.000 -6.169) 8.228 5.941 ( -5.075 -0.000 5.136) 7.220 5.994 ( -4.750 -0.000 3.806) 6.087 6.118 ( 1.232 0.000 -0.898) 1.524 6.280 ( 8.009 0.000 -1.970) 8.248 6.371 ( 3.347 0.000 -8.861) 9.472 6.481 ( -5.519 -0.000 0.093) 5.520 6.494 ( -7.027 -0.000 -0.423) 7.040 6.601 ( -6.575 -0.000 -1.732) 6.799 6.710 ( 6.351 0.000 -3.120) 7.076 6.737 ( -9.039 -0.000 -4.233) 9.981 6.889 ( 9.874 -0.000 12.979) 16.308 6.892 ( -1.372 -0.000 -1.097) 1.757 7.156 ( 0.994 -0.000 10.578) 10.624 7.259 ( 0.630 0.000 -6.407) 6.438 7.417 ( 6.564 0.000 -2.953) 7.198 7.557 ( -1.288 -0.000 4.383) 4.568 7.595 ( -0.810 -0.000 2.769) 2.885 7.600 ( 1.158 0.000 -0.643) 1.324 7.679 ( 7.796 0.000 5.573) 9.583 8.124 ( -0.332 -0.000 3.530) 3.546 8.347 ( -1.572 -0.000 -0.293) 1.599 8.365 ( -0.574 0.000 -0.775) 0.964 8.617 ( -8.753 -0.000 -6.409) 10.848 8.965 ( -1.708 0.000 -4.299) 4.626 9.767 ( -2.554 -0.000 1.375) 2.901 9.850 ( -0.692 -0.000 1.160) 1.351 9.905 ( -0.504 -0.000 4.075) 4.106 9.986 ( -0.841 0.000 -1.800) 1.987 10.001 ( -0.399 0.000 -0.862) 0.950 10.162 ( 1.817 0.000 -1.724) 2.505 10.349 ( -0.180 0.000 -6.448) 6.450 10.396 ( 2.717 0.000 -6.878) 7.395 10.640 ( 3.416 -0.000 7.311) 8.070 10.679 ( 6.514 0.000 5.284) 8.388 13.946 ( -21.625 -0.000 4.924) 22.179 14.860 ( -4.504 -0.000 3.058) 5.444 15.242 ( 20.169 0.000 0.012) 20.169 15.928 ( -3.968 -0.000 -2.704) 4.801 17.270 ( 5.447 0.000 -0.223) 5.452 17.647 ( -11.350 -0.000 -0.654) 11.369 17.944 ( -5.630 -0.000 0.537) 5.656 18.239 ( 0.988 0.000 -3.657) 3.788 18.295 ( 12.989 0.000 -0.745) 13.011 18.401 ( 9.877 0.000 0.399) 9.885 19.250 ( -10.829 -0.000 -3.202) 11.293 19.374 ( -0.376 0.000 -5.132) 5.145 ======================= Grid point 115 (39/42) ======================= q-point: ( 0.62 -0.38 0.38) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 42 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.396 ( -0.000 0.000 -11.209) 11.209 1.396 ( -0.000 0.000 -11.209) 11.209 1.855 ( 0.000 -0.000 3.741) 3.741 1.959 ( -0.000 0.000 -8.681) 8.681 1.959 ( -0.000 0.000 -8.681) 8.681 2.174 ( 0.000 -0.000 1.862) 1.862 2.174 ( 0.000 -0.000 1.862) 1.862 2.371 ( -0.000 0.000 -4.280) 4.280 2.411 ( 0.000 -0.000 12.213) 12.213 2.467 ( 0.000 -0.000 0.386) 0.386 2.467 ( 0.000 -0.000 0.386) 0.386 2.481 ( -0.000 0.000 -8.563) 8.563 2.824 ( -0.000 0.000 -4.726) 4.726 2.854 ( 0.000 -0.000 2.256) 2.256 2.854 ( 0.000 -0.000 2.256) 2.256 2.953 ( 0.000 -0.000 0.215) 0.215 2.959 ( -0.000 0.000 -3.303) 3.303 2.959 ( -0.000 0.000 -3.303) 3.303 3.091 ( 0.000 -0.000 6.278) 6.278 3.343 ( 0.000 -0.000 6.091) 6.091 3.343 ( 0.000 -0.000 6.091) 6.091 3.661 ( 0.000 -0.000 7.991) 7.991 3.736 ( -0.000 0.000 -6.033) 6.033 3.778 ( 0.000 -0.000 6.691) 6.691 3.778 ( 0.000 -0.000 6.691) 6.691 3.932 ( 0.000 -0.000 3.379) 3.379 4.406 ( -0.000 0.000 -4.764) 4.764 4.416 ( -0.000 0.000 -0.897) 0.897 4.525 ( -0.000 0.000 -5.976) 5.976 4.525 ( -0.000 0.000 -5.976) 5.976 4.590 ( -0.000 0.000 -4.278) 4.278 4.803 ( 0.000 -0.000 6.896) 6.896 4.967 ( 0.000 -0.000 1.390) 1.390 4.967 ( 0.000 -0.000 1.390) 1.390 5.123 ( -0.000 0.000 -1.672) 1.672 5.451 ( 0.000 -0.000 5.156) 5.156 5.754 ( -0.000 0.000 -10.790) 10.790 5.901 ( -0.000 0.000 -2.348) 2.348 6.002 ( -0.000 0.000 -5.523) 5.523 6.111 ( -0.000 0.000 -1.837) 1.837 6.135 ( 0.000 -0.000 2.126) 2.126 6.135 ( 0.000 -0.000 2.126) 2.126 6.262 ( -0.000 0.000 -0.975) 0.975 6.552 ( -0.000 0.000 -0.556) 0.556 6.635 ( -0.000 0.000 -2.772) 2.772 6.637 ( 0.000 -0.000 2.979) 2.979 6.637 ( 0.000 -0.000 2.979) 2.979 6.702 ( 0.000 -0.000 1.150) 1.150 7.003 ( 0.000 -0.000 10.444) 10.444 7.004 ( -0.000 0.000 -4.371) 4.371 7.119 ( -0.000 0.000 -5.526) 5.526 7.119 ( -0.000 0.000 -5.526) 5.526 7.366 ( 0.000 -0.000 10.465) 10.465 7.560 ( -0.000 0.000 -0.991) 0.991 7.560 ( -0.000 0.000 -0.991) 0.991 7.755 ( 0.000 -0.000 7.181) 7.181 7.755 ( 0.000 -0.000 7.181) 7.181 8.252 ( 0.000 -0.000 8.502) 8.502 8.350 ( -0.000 0.000 -1.002) 1.002 8.350 ( -0.000 0.000 -1.002) 1.002 8.520 ( -0.000 0.000 -11.836) 11.836 8.845 ( -0.000 0.000 -8.236) 8.236 9.821 ( 0.000 -0.000 2.923) 2.923 9.935 ( -0.000 0.000 -3.368) 3.368 9.935 ( -0.000 0.000 -3.368) 3.368 9.968 ( 0.000 -0.000 3.582) 3.582 10.008 ( 0.000 -0.000 4.081) 4.081 10.098 ( -0.000 0.000 -2.835) 2.835 10.235 ( -0.000 0.000 -5.482) 5.482 10.235 ( -0.000 0.000 -5.482) 5.482 10.715 ( 0.000 -0.000 5.302) 5.302 10.715 ( 0.000 -0.000 5.302) 5.302 14.263 ( -0.000 0.000 -0.749) 0.749 15.021 ( 0.000 -0.000 6.418) 6.418 15.021 ( 0.000 -0.000 6.418) 6.418 15.898 ( -0.000 0.000 -5.156) 5.156 17.199 ( -0.000 0.000 -0.472) 0.472 17.800 ( -0.000 0.000 -2.733) 2.733 18.075 ( 0.000 -0.000 1.622) 1.622 18.075 ( 0.000 -0.000 1.622) 1.622 18.145 ( -0.000 0.000 -5.785) 5.785 18.237 ( -0.000 0.000 -0.318) 0.318 19.281 ( -0.000 0.000 -5.752) 5.752 19.281 ( -0.000 0.000 -5.752) 5.752 ======================= Grid point 125 (40/42) ======================= q-point: ( 0.38 -0.38 -0.38) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 46 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.564 ( -14.328 -0.000 0.000) 14.328 1.781 ( -17.710 -0.000 0.000) 17.710 1.946 ( -6.460 -0.000 0.000) 6.460 1.946 ( 6.272 0.000 -0.000) 6.272 1.983 ( 2.983 0.000 -0.000) 2.983 1.984 ( -9.301 -0.000 0.000) 9.301 2.234 ( -4.611 -0.000 0.000) 4.611 2.261 ( -3.800 -0.000 0.000) 3.800 2.323 ( -0.812 -0.000 0.000) 0.812 2.374 ( 1.815 0.000 -0.000) 1.815 2.449 ( -1.924 -0.000 0.000) 1.924 2.454 ( -14.018 -0.000 0.000) 14.018 2.626 ( -4.290 -0.000 0.000) 4.290 2.688 ( 6.848 0.000 -0.000) 6.848 2.849 ( 3.535 0.000 -0.000) 3.535 3.146 ( 5.945 0.000 -0.000) 5.945 3.159 ( 5.081 0.000 -0.000) 5.081 3.166 ( 4.612 0.000 -0.000) 4.612 3.220 ( -7.902 -0.000 0.000) 7.902 3.229 ( 3.545 0.000 -0.000) 3.545 3.307 ( -0.742 -0.000 0.000) 0.742 3.423 ( 2.539 0.000 -0.000) 2.539 3.554 ( 12.338 0.000 -0.000) 12.338 3.587 ( 11.902 0.000 -0.000) 11.902 3.807 ( -0.764 -0.000 0.000) 0.764 4.316 ( 7.108 0.000 -0.000) 7.108 4.370 ( -7.306 -0.000 0.000) 7.306 4.391 ( -13.027 -0.000 0.000) 13.027 4.429 ( -3.507 -0.000 0.000) 3.507 4.566 ( 4.931 0.000 -0.000) 4.931 4.784 ( 9.697 0.000 -0.000) 9.697 4.875 ( 6.476 0.000 -0.000) 6.476 4.878 ( -4.573 -0.000 0.000) 4.573 4.902 ( -3.450 -0.000 0.000) 3.450 5.235 ( 4.434 0.000 -0.000) 4.434 5.367 ( 10.002 0.000 -0.000) 10.002 5.811 ( -11.285 -0.000 0.000) 11.285 5.884 ( -5.851 -0.000 0.000) 5.851 5.947 ( -4.140 -0.000 0.000) 4.140 5.954 ( -6.923 -0.000 0.000) 6.923 6.136 ( 0.963 0.000 -0.000) 0.963 6.295 ( 10.560 0.000 -0.000) 10.560 6.471 ( -6.131 -0.000 0.000) 6.131 6.498 ( -8.033 -0.000 0.000) 8.033 6.553 ( -0.444 -0.000 0.000) 0.444 6.619 ( -5.182 -0.000 0.000) 5.182 6.670 ( 14.918 0.000 -0.000) 14.918 6.743 ( 7.863 0.000 -0.000) 7.863 6.810 ( -14.588 -0.000 0.000) 14.588 6.958 ( 5.933 0.000 -0.000) 5.933 6.968 ( -3.361 -0.000 0.000) 3.361 7.384 ( -1.082 -0.000 0.000) 1.082 7.428 ( -0.137 -0.000 0.000) 0.137 7.458 ( 2.031 0.000 -0.000) 2.031 7.591 ( -0.261 -0.000 0.000) 0.261 7.607 ( 1.368 0.000 -0.000) 1.368 7.609 ( 12.338 0.000 -0.000) 12.338 8.091 ( -0.161 -0.000 0.000) 0.161 8.350 ( -1.840 -0.000 0.000) 1.840 8.373 ( -0.424 -0.000 0.000) 0.424 8.684 ( -9.857 -0.000 0.000) 9.857 9.009 ( -2.689 -0.000 0.000) 2.689 9.753 ( -2.611 -0.000 0.000) 2.611 9.837 ( 0.175 0.000 -0.000) 0.175 9.856 ( -0.248 -0.000 0.000) 0.248 10.006 ( -1.145 -0.000 0.000) 1.145 10.011 ( -0.852 -0.000 0.000) 0.852 10.179 ( 2.055 0.000 -0.000) 2.055 10.490 ( 2.394 0.000 -0.000) 2.394 10.490 ( -0.016 -0.000 0.000) 0.016 10.498 ( 0.693 0.000 -0.000) 0.693 10.594 ( 9.773 0.000 -0.000) 9.773 13.895 ( -26.115 -0.000 0.000) 26.115 14.828 ( -3.761 -0.000 0.000) 3.761 15.243 ( 21.691 0.000 -0.000) 21.691 15.955 ( -3.825 -0.000 0.000) 3.825 17.273 ( 5.427 0.000 -0.000) 5.427 17.653 ( -11.727 -0.000 0.000) 11.727 17.938 ( -5.604 -0.000 0.000) 5.604 18.272 ( 5.596 0.000 -0.000) 5.596 18.309 ( 8.539 0.000 -0.000) 8.539 18.397 ( 9.660 0.000 -0.000) 9.660 19.283 ( -11.124 -0.000 0.000) 11.124 19.428 ( 1.430 0.000 -0.000) 1.430 ======================= Grid point 140 (41/42) ======================= q-point: ( 0.56 -0.44 0.44) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 36 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.671 ( -0.000 0.000 -14.599) 14.599 1.671 ( -0.000 0.000 -14.599) 14.599 1.794 ( 0.000 -0.000 2.212) 2.212 2.079 ( 0.000 -0.000 2.892) 2.892 2.079 ( 0.000 -0.000 2.892) 2.892 2.152 ( -0.000 0.000 -6.600) 6.600 2.152 ( -0.000 0.000 -6.600) 6.600 2.212 ( 0.000 -0.000 7.320) 7.320 2.446 ( -0.000 0.000 -3.057) 3.057 2.457 ( 0.000 -0.000 2.782) 2.782 2.457 ( 0.000 -0.000 2.782) 2.782 2.597 ( -0.000 0.000 -2.985) 2.985 2.756 ( 0.000 -0.000 4.892) 4.892 2.756 ( 0.000 -0.000 4.892) 4.892 2.819 ( 0.000 -0.000 4.182) 4.182 2.950 ( 0.000 -0.000 0.049) 0.049 3.072 ( -0.000 0.000 -3.937) 3.937 3.085 ( -0.000 0.000 -4.114) 4.114 3.085 ( -0.000 0.000 -4.114) 4.114 3.239 ( -0.000 0.000 -0.508) 0.508 3.239 ( -0.000 0.000 -0.508) 0.508 3.492 ( 0.000 -0.000 8.206) 8.206 3.622 ( 0.000 -0.000 9.311) 9.311 3.622 ( 0.000 -0.000 9.311) 9.311 3.852 ( 0.000 -0.000 3.632) 3.632 3.958 ( -0.000 0.000 -15.524) 15.524 4.449 ( -0.000 0.000 -1.641) 1.641 4.479 ( -0.000 0.000 -2.525) 2.525 4.589 ( 0.000 -0.000 5.236) 5.236 4.630 ( -0.000 0.000 -4.056) 4.056 4.630 ( -0.000 0.000 -4.056) 4.056 4.706 ( 0.000 -0.000 3.064) 3.064 4.949 ( 0.000 -0.000 0.485) 0.485 4.949 ( 0.000 -0.000 0.485) 0.485 5.157 ( -0.000 0.000 -1.450) 1.450 5.316 ( 0.000 -0.000 7.033) 7.033 5.937 ( -0.000 0.000 -1.294) 1.294 5.950 ( -0.000 0.000 -7.915) 7.915 6.064 ( 0.000 -0.000 3.887) 3.887 6.064 ( 0.000 -0.000 3.887) 3.887 6.091 ( -0.000 0.000 -3.260) 3.260 6.114 ( 0.000 -0.000 0.991) 0.991 6.334 ( -0.000 0.000 -6.541) 6.541 6.553 ( 0.000 -0.000 0.271) 0.271 6.615 ( -0.000 0.000 -0.026) 0.026 6.615 ( -0.000 0.000 -0.026) 0.026 6.670 ( -0.000 0.000 -0.903) 0.903 6.745 ( -0.000 0.000 -5.072) 5.072 6.777 ( 0.000 -0.000 12.043) 12.043 7.061 ( -0.000 0.000 -1.498) 1.498 7.158 ( 0.000 -0.000 10.107) 10.107 7.248 ( -0.000 0.000 -7.444) 7.444 7.248 ( -0.000 0.000 -7.444) 7.444 7.566 ( 0.000 -0.000 3.024) 3.024 7.566 ( 0.000 -0.000 3.024) 3.024 7.606 ( 0.000 -0.000 4.991) 4.991 7.606 ( 0.000 -0.000 4.991) 4.991 8.131 ( 0.000 -0.000 3.695) 3.695 8.367 ( -0.000 0.000 -0.607) 0.607 8.367 ( -0.000 0.000 -0.607) 0.607 8.723 ( -0.000 0.000 -7.775) 7.775 8.984 ( -0.000 0.000 -5.360) 5.360 9.779 ( 0.000 -0.000 1.389) 1.389 9.901 ( 0.000 -0.000 2.839) 2.839 9.912 ( 0.000 -0.000 4.686) 4.686 9.996 ( -0.000 0.000 -2.413) 2.413 9.996 ( -0.000 0.000 -2.413) 2.413 10.140 ( -0.000 0.000 -1.369) 1.369 10.349 ( -0.000 0.000 -6.026) 6.026 10.349 ( -0.000 0.000 -6.026) 6.026 10.602 ( 0.000 -0.000 6.068) 6.068 10.602 ( 0.000 -0.000 6.068) 6.068 14.295 ( -0.000 0.000 -1.879) 1.879 14.915 ( 0.000 -0.000 3.951) 3.951 14.915 ( 0.000 -0.000 3.951) 3.951 15.975 ( -0.000 0.000 -2.541) 2.541 17.206 ( -0.000 0.000 -0.253) 0.253 17.850 ( -0.000 0.000 -2.055) 2.055 18.050 ( 0.000 -0.000 0.857) 0.857 18.050 ( 0.000 -0.000 0.857) 0.857 18.242 ( -0.000 0.000 -0.179) 0.179 18.247 ( -0.000 0.000 -4.071) 4.071 19.376 ( -0.000 0.000 -3.534) 3.534 19.376 ( -0.000 0.000 -3.534) 3.534 ======================= Grid point 163 (42/42) ======================= q-point: (-0.50 0.50 -0.50) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 30 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.772 ( -0.000 -0.000 -0.000) 0.000 1.868 ( 0.000 0.000 0.000) 0.000 1.868 ( 0.000 0.000 0.000) 0.000 2.004 ( 0.000 -0.000 -0.000) 0.000 2.004 ( 0.000 0.000 0.000) 0.000 2.137 ( 0.000 0.000 0.000) 0.000 2.300 ( 0.000 0.000 0.000) 0.000 2.300 ( 0.000 0.000 0.000) 0.000 2.344 ( 0.000 0.000 0.000) 0.000 2.344 ( 0.000 0.000 0.000) 0.000 2.480 ( 0.000 0.000 0.000) 0.000 2.621 ( 0.000 0.000 0.000) 0.000 2.711 ( -0.000 -0.000 -0.000) 0.000 2.711 ( 0.000 0.000 0.000) 0.000 2.764 ( 0.000 0.000 0.000) 0.000 2.950 ( 0.000 0.000 0.000) 0.000 3.077 ( 0.000 0.000 0.000) 0.000 3.077 ( 0.000 0.000 0.000) 0.000 3.138 ( 0.000 0.000 0.000) 0.000 3.389 ( 0.000 0.000 0.000) 0.000 3.409 ( 0.000 0.000 0.000) 0.000 3.409 ( 0.000 0.000 0.000) 0.000 3.412 ( 0.000 0.000 0.000) 0.000 3.412 ( 0.000 0.000 0.000) 0.000 3.813 ( 0.000 0.000 0.000) 0.000 4.220 ( 0.000 0.000 0.000) 0.000 4.439 ( 0.000 0.000 0.000) 0.000 4.466 ( 0.000 0.000 0.000) 0.000 4.504 ( 0.000 0.000 0.000) 0.000 4.672 ( 0.000 0.000 0.000) 0.000 4.672 ( 0.000 0.000 0.000) 0.000 4.676 ( -0.000 -0.000 -0.000) 0.000 4.945 ( 0.000 0.000 0.000) 0.000 4.945 ( 0.000 0.000 0.000) 0.000 5.172 ( 0.000 0.000 0.000) 0.000 5.238 ( 0.000 0.000 0.000) 0.000 5.951 ( 0.000 0.000 0.000) 0.000 6.020 ( 0.000 0.000 0.000) 0.000 6.020 ( 0.000 0.000 0.000) 0.000 6.034 ( 0.000 0.000 0.000) 0.000 6.100 ( 0.000 0.000 0.000) 0.000 6.124 ( 0.000 0.000 0.000) 0.000 6.473 ( 0.000 0.000 0.000) 0.000 6.549 ( 0.000 0.000 0.000) 0.000 6.582 ( 0.000 0.000 0.000) 0.000 6.617 ( 0.000 0.000 0.000) 0.000 6.617 ( 0.000 0.000 0.000) 0.000 6.678 ( 0.000 0.000 0.000) 0.000 6.837 ( 0.000 0.000 0.000) 0.000 7.019 ( 0.000 0.000 0.000) 0.000 7.073 ( 0.000 0.000 0.000) 0.000 7.396 ( -0.000 -0.000 -0.000) 0.000 7.396 ( 0.000 0.000 0.000) 0.000 7.425 ( 0.000 0.000 0.000) 0.000 7.425 ( 0.000 0.000 0.000) 0.000 7.593 ( 0.000 0.000 0.000) 0.000 7.593 ( 0.000 0.000 0.000) 0.000 8.097 ( 0.000 0.000 0.000) 0.000 8.373 ( 0.000 0.000 0.000) 0.000 8.373 ( 0.000 0.000 0.000) 0.000 8.803 ( 0.000 0.000 0.000) 0.000 9.040 ( 0.000 0.000 0.000) 0.000 9.765 ( 0.000 0.000 0.000) 0.000 9.860 ( 0.000 0.000 0.000) 0.000 9.870 ( 0.000 0.000 0.000) 0.000 10.021 ( 0.000 0.000 0.000) 0.000 10.021 ( 0.000 0.000 0.000) 0.000 10.153 ( 0.000 0.000 0.000) 0.000 10.460 ( 0.000 0.000 0.000) 0.000 10.460 ( 0.000 0.000 0.000) 0.000 10.490 ( 0.000 0.000 0.000) 0.000 10.490 ( 0.000 0.000 0.000) 0.000 14.317 ( 0.000 0.000 0.000) 0.000 14.875 ( 0.000 0.000 0.000) 0.000 14.875 ( 0.000 0.000 0.000) 0.000 16.000 ( 0.000 0.000 0.000) 0.000 17.209 ( 0.000 0.000 0.000) 0.000 17.872 ( 0.000 0.000 0.000) 0.000 18.042 ( -0.000 -0.000 -0.000) 0.000 18.042 ( 0.000 0.000 0.000) 0.000 18.244 ( -0.000 -0.000 -0.000) 0.000 18.290 ( 0.000 0.000 0.000) 0.000 19.413 ( 0.000 0.000 0.000) 0.000 19.413 ( 0.000 0.000 0.000) 0.000 =================== 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 3/21504 10.0 453.289 453.289 729.074 0.000 0.000 0.000 3/21504 20.0 53.513 53.513 58.485 0.000 0.000 0.000 3/21504 30.0 20.289 20.289 22.063 0.000 0.000 0.000 3/21504 40.0 11.614 11.614 12.774 0.000 0.000 0.000 3/21504 50.0 7.978 7.978 8.829 0.000 0.000 0.000 3/21504 60.0 6.042 6.042 6.702 0.000 0.000 0.000 3/21504 70.0 4.857 4.857 5.391 0.000 0.000 0.000 3/21504 80.0 4.061 4.061 4.508 0.000 0.000 0.000 3/21504 90.0 3.493 3.493 3.876 0.000 0.000 0.000 3/21504 100.0 3.068 3.068 3.404 0.000 0.000 0.000 3/21504 110.0 2.739 2.739 3.037 0.000 0.000 0.000 3/21504 120.0 2.479 2.479 2.745 0.000 0.000 0.000 3/21504 130.0 2.267 2.267 2.508 0.000 0.000 0.000 3/21504 140.0 2.093 2.093 2.311 0.000 0.000 0.000 3/21504 150.0 1.948 1.948 2.145 0.000 0.000 0.000 3/21504 160.0 1.824 1.824 2.003 0.000 0.000 0.000 3/21504 170.0 1.718 1.718 1.881 0.000 0.000 0.000 3/21504 180.0 1.626 1.626 1.774 0.000 0.000 0.000 3/21504 190.0 1.545 1.545 1.679 0.000 0.000 0.000 3/21504 200.0 1.473 1.473 1.595 0.000 0.000 0.000 3/21504 210.0 1.409 1.409 1.520 0.000 0.000 0.000 3/21504 220.0 1.351 1.351 1.452 0.000 0.000 0.000 3/21504 230.0 1.299 1.299 1.391 0.000 0.000 0.000 3/21504 240.0 1.251 1.251 1.334 0.000 0.000 0.000 3/21504 250.0 1.207 1.207 1.283 0.000 0.000 0.000 3/21504 260.0 1.167 1.167 1.235 0.000 0.000 0.000 3/21504 270.0 1.129 1.129 1.192 0.000 0.000 0.000 3/21504 280.0 1.094 1.094 1.151 0.000 0.000 0.000 3/21504 290.0 1.062 1.062 1.113 0.000 0.000 0.000 3/21504 300.0 1.031 1.031 1.078 0.000 0.000 0.000 3/21504 310.0 1.002 1.002 1.045 0.000 0.000 0.000 3/21504 320.0 0.975 0.975 1.013 0.000 0.000 0.000 3/21504 330.0 0.949 0.949 0.984 0.000 0.000 0.000 3/21504 340.0 0.925 0.925 0.957 0.000 0.000 0.000 3/21504 350.0 0.902 0.902 0.931 0.000 0.000 0.000 3/21504 360.0 0.880 0.880 0.906 0.000 0.000 0.000 3/21504 370.0 0.859 0.859 0.883 0.000 0.000 0.000 3/21504 380.0 0.839 0.839 0.861 0.000 0.000 0.000 3/21504 390.0 0.820 0.820 0.839 0.000 0.000 0.000 3/21504 400.0 0.802 0.802 0.819 0.000 0.000 0.000 3/21504 410.0 0.785 0.785 0.800 0.000 0.000 0.000 3/21504 420.0 0.768 0.768 0.782 0.000 0.000 0.000 3/21504 430.0 0.752 0.752 0.765 0.000 0.000 0.000 3/21504 440.0 0.737 0.737 0.748 0.000 0.000 0.000 3/21504 450.0 0.722 0.722 0.732 0.000 0.000 0.000 3/21504 460.0 0.708 0.708 0.717 0.000 0.000 0.000 3/21504 470.0 0.694 0.694 0.702 0.000 0.000 0.000 3/21504 480.0 0.681 0.681 0.688 0.000 0.000 0.000 3/21504 490.0 0.669 0.669 0.675 0.000 0.000 0.000 3/21504 500.0 0.656 0.656 0.662 0.000 0.000 0.000 3/21504 510.0 0.645 0.645 0.649 0.000 0.000 0.000 3/21504 520.0 0.633 0.633 0.637 0.000 0.000 0.000 3/21504 530.0 0.622 0.622 0.625 0.000 0.000 0.000 3/21504 540.0 0.612 0.612 0.614 0.000 0.000 0.000 3/21504 550.0 0.601 0.601 0.603 0.000 0.000 0.000 3/21504 560.0 0.592 0.592 0.593 0.000 0.000 0.000 3/21504 570.0 0.582 0.582 0.583 0.000 0.000 0.000 3/21504 580.0 0.573 0.573 0.573 0.000 0.000 0.000 3/21504 590.0 0.564 0.564 0.564 0.000 0.000 0.000 3/21504 600.0 0.555 0.555 0.555 0.000 0.000 0.000 3/21504 610.0 0.546 0.546 0.546 0.000 0.000 0.000 3/21504 620.0 0.538 0.538 0.537 0.000 0.000 0.000 3/21504 630.0 0.530 0.530 0.529 0.000 0.000 0.000 3/21504 640.0 0.522 0.522 0.521 0.000 0.000 0.000 3/21504 650.0 0.515 0.515 0.513 0.000 0.000 0.000 3/21504 660.0 0.507 0.507 0.505 0.000 0.000 0.000 3/21504 670.0 0.500 0.500 0.498 0.000 0.000 0.000 3/21504 680.0 0.493 0.493 0.491 0.000 0.000 0.000 3/21504 690.0 0.487 0.487 0.484 0.000 0.000 0.000 3/21504 700.0 0.480 0.480 0.477 0.000 0.000 0.000 3/21504 710.0 0.474 0.474 0.471 0.000 0.000 0.000 3/21504 720.0 0.467 0.467 0.464 0.000 0.000 0.000 3/21504 730.0 0.461 0.461 0.458 0.000 0.000 0.000 3/21504 740.0 0.455 0.455 0.452 0.000 0.000 0.000 3/21504 750.0 0.450 0.450 0.446 0.000 0.000 0.000 3/21504 760.0 0.444 0.444 0.440 0.000 0.000 0.000 3/21504 770.0 0.438 0.438 0.435 0.000 0.000 0.000 3/21504 780.0 0.433 0.433 0.429 0.000 0.000 0.000 3/21504 790.0 0.428 0.428 0.424 0.000 0.000 0.000 3/21504 800.0 0.423 0.423 0.419 0.000 0.000 0.000 3/21504 810.0 0.418 0.418 0.414 0.000 0.000 0.000 3/21504 820.0 0.413 0.413 0.409 0.000 0.000 0.000 3/21504 830.0 0.408 0.408 0.404 0.000 0.000 0.000 3/21504 840.0 0.403 0.403 0.399 0.000 0.000 0.000 3/21504 850.0 0.399 0.399 0.394 0.000 0.000 0.000 3/21504 860.0 0.394 0.394 0.390 0.000 0.000 0.000 3/21504 870.0 0.390 0.390 0.385 0.000 0.000 0.000 3/21504 880.0 0.386 0.386 0.381 0.000 0.000 0.000 3/21504 890.0 0.381 0.381 0.377 0.000 0.000 0.000 3/21504 900.0 0.377 0.377 0.373 0.000 0.000 0.000 3/21504 910.0 0.373 0.373 0.369 0.000 0.000 0.000 3/21504 920.0 0.369 0.369 0.365 0.000 0.000 0.000 3/21504 930.0 0.366 0.366 0.361 0.000 0.000 0.000 3/21504 940.0 0.362 0.362 0.357 0.000 0.000 0.000 3/21504 950.0 0.358 0.358 0.353 0.000 0.000 0.000 3/21504 960.0 0.354 0.354 0.350 0.000 0.000 0.000 3/21504 970.0 0.351 0.351 0.346 0.000 0.000 0.000 3/21504 980.0 0.347 0.347 0.343 0.000 0.000 0.000 3/21504 990.0 0.344 0.344 0.339 0.000 0.000 0.000 3/21504 1000.0 0.341 0.341 0.336 0.000 0.000 0.000 3/21504 Thermal conductivity related properties were written into "kappa-m4416.hdf5". Summary of calculation was written in "phono3py.yaml". -------------------------[time 2026-01-08 08:31:54]------------------------- _ ___ _ __ __| | / _ \ '_ \ / _` | | __/ | | | (_| | \___|_| |_|\__,_|