----------------------------- ------- calculate fc2 ------- ----------------------------- _ _ __ | |__ ___ _ __ ___ _ __ _ _ | '_ \| '_ \ / _ \| '_ \ / _ \ | '_ \| | | | | |_) | | | | (_) | | | | (_) || |_) | |_| | | .__/|_| |_|\___/|_| |_|\___(_) .__/ \__, | |_| |_| |___/ 2.47.1 -------------------------[time 2026-01-08 01:09:48]------------------------- 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: [ 0.66666667 -0.33333333 -0.33333333] [ 0.33333333 0.33333333 -0.66666667] [0.33333333 0.33333333 0.33333333] Spacegroup: R-3c (167) Number of symmetry operations in supercell: 72 ------------------------------ primitive cell ------------------------------ Lattice vectors: a 7.944123503885238 4.586541843443766 2.978502073333330 b -7.944123503885222 4.586541843443766 2.978502073333330 c 0.000000000000008 -9.173083686887544 2.978502073333330 Atomic positions (fractional): *1 B 0.13695426471303 0.36304573528697 0.25000000000000 10.811 2 B 0.25000000000000 0.13695426471303 0.36304573528697 10.811 3 B 0.36304573528697 0.25000000000000 0.13695426471303 10.811 4 B 0.86304573528697 0.63695426471303 0.75000000000000 10.811 5 B 0.75000000000000 0.86304573528698 0.63695426471303 10.811 6 B 0.63695426471303 0.75000000000000 0.86304573528697 10.811 *7 S 0.86721297879636 0.75000000000000 0.63278702120364 32.065 8 S 0.75000000000000 0.63278702120364 0.86721297879636 32.065 9 S 0.63278702120364 0.86721297879636 0.75000000000000 32.065 10 S 0.13278702120364 0.25000000000000 0.36721297879636 32.065 11 S 0.25000000000000 0.36721297879636 0.13278702120364 32.065 12 S 0.36721297879636 0.13278702120364 0.25000000000000 32.065 *13 S 0.52537221259788 0.75000000000000 0.97462778740212 32.065 14 S 0.75000000000000 0.97462778740212 0.52537221259788 32.065 15 S 0.97462778740212 0.52537221259788 0.75000000000000 32.065 16 S 0.47462778740212 0.25000000000000 0.02537221259788 32.065 17 S 0.25000000000000 0.02537221259788 0.47462778740212 32.065 18 S 0.02537221259788 0.47462778740212 0.25000000000000 32.065 *19 Rb 0.80148260381192 0.69851739618808 0.25000000000000 85.468 20 Rb 0.25000000000000 0.80148260381192 0.69851739618808 85.468 21 Rb 0.69851739618808 0.25000000000000 0.80148260381192 85.468 22 Rb 0.19851739618808 0.30148260381192 0.75000000000000 85.468 23 Rb 0.75000000000000 0.19851739618808 0.30148260381192 85.468 24 Rb 0.30148260381192 0.75000000000000 0.19851739618808 85.468 -------------------------------- unit cell --------------------------------- Lattice vectors: a 15.888247007770460 0.000000000000000 0.000000000000000 b -7.944123503885230 13.759625530331311 0.000000000000000 c 0.000000000000000 0.000000000000000 8.935506219999999 Atomic positions (fractional): *1 B 0.55362093137969 0.33333333333333 0.58333333333333 10.811 > 1 2 B 0.33333333333333 0.55362093137969 0.91666666666667 10.811 > 2 3 B 0.11304573528697 0.11304573528697 0.25000000000000 10.811 > 3 4 B 0.11304573528697 0.00000000000000 0.75000000000000 10.811 > 4 5 B 0.33333333333333 0.77971240195364 0.41666666666667 10.811 > 5 6 B 0.55362093137969 0.22028759804636 0.08333333333333 10.811 > 6 7 B 0.22028759804636 0.66666666666667 0.91666666666667 10.811 > 1 8 B 0.00000000000000 0.88695426471303 0.25000000000000 10.811 > 2 9 B 0.77971240195364 0.44637906862031 0.58333333333333 10.811 > 3 10 B 0.77971240195364 0.33333333333333 0.08333333333333 10.811 > 4 11 B 0.00000000000000 0.11304573528697 0.75000000000000 10.811 > 5 12 B 0.22028759804636 0.55362093137969 0.41666666666667 10.811 > 6 13 B 0.88695426471303 0.00000000000000 0.25000000000000 10.811 > 1 14 B 0.66666666666667 0.22028759804636 0.58333333333333 10.811 > 2 15 B 0.44637906862031 0.77971240195364 0.91666666666667 10.811 > 3 16 B 0.44637906862031 0.66666666666667 0.41666666666667 10.811 > 4 17 B 0.66666666666667 0.44637906862031 0.08333333333333 10.811 > 5 18 B 0.88695426471303 0.88695426471303 0.75000000000000 10.811 > 6 *19 S 0.11721297879636 0.11721297879636 0.75000000000000 32.065 > 7 20 S 0.33333333333333 0.54945368787031 0.41666666666667 32.065 > 8 21 S 0.54945368787031 0.33333333333333 0.08333333333333 32.065 > 9 22 S 0.54945368787031 0.21612035453698 0.58333333333333 32.065 > 10 23 S 0.33333333333333 0.78387964546303 0.91666666666667 32.065 > 11 24 S 0.11721297879636 0.00000000000000 0.25000000000000 32.065 > 12 *25 S 0.44203887926455 0.10870554593121 0.08333333333333 32.065 > 13 26 S 0.33333333333333 0.89129445406879 0.41666666666667 32.065 > 14 27 S 0.22462778740212 0.00000000000000 0.75000000000000 32.065 > 15 28 S 0.22462778740212 0.22462778740212 0.25000000000000 32.065 > 16 29 S 0.33333333333333 0.44203887926455 0.91666666666667 32.065 > 17 30 S 0.44203887926455 0.33333333333333 0.58333333333333 32.065 > 18 31 S 0.78387964546303 0.45054631212969 0.08333333333333 32.065 > 7 32 S 0.00000000000000 0.88278702120364 0.75000000000000 32.065 > 8 33 S 0.21612035453698 0.66666666666667 0.41666666666667 32.065 > 9 34 S 0.21612035453698 0.54945368787031 0.91666666666667 32.065 > 10 35 S 0.00000000000000 0.11721297879636 0.25000000000000 32.065 > 11 36 S 0.78387964546303 0.33333333333333 0.58333333333333 32.065 > 12 37 S 0.10870554593121 0.44203887926455 0.41666666666667 32.065 > 13 38 S 0.00000000000000 0.22462778740212 0.75000000000000 32.065 > 14 39 S 0.89129445406879 0.33333333333333 0.08333333333333 32.065 > 15 40 S 0.89129445406879 0.55796112073545 0.58333333333333 32.065 > 16 41 S 0.00000000000000 0.77537221259788 0.25000000000000 32.065 > 17 42 S 0.10870554593121 0.66666666666667 0.91666666666667 32.065 > 18 43 S 0.45054631212969 0.78387964546303 0.41666666666667 32.065 > 7 44 S 0.66666666666667 0.21612035453698 0.08333333333333 32.065 > 8 45 S 0.88278702120364 0.00000000000000 0.75000000000000 32.065 > 9 46 S 0.88278702120364 0.88278702120364 0.25000000000000 32.065 > 10 47 S 0.66666666666667 0.45054631212969 0.58333333333333 32.065 > 11 48 S 0.45054631212969 0.66666666666667 0.91666666666667 32.065 > 12 49 S 0.77537221259788 0.77537221259788 0.75000000000000 32.065 > 13 50 S 0.66666666666667 0.55796112073545 0.08333333333333 32.065 > 14 51 S 0.55796112073545 0.66666666666667 0.41666666666667 32.065 > 15 52 S 0.55796112073545 0.89129445406879 0.91666666666667 32.065 > 16 53 S 0.66666666666667 0.10870554593121 0.58333333333333 32.065 > 17 54 S 0.77537221259788 0.00000000000000 0.25000000000000 32.065 > 18 *55 Rb 0.21814927047859 0.33333333333333 0.58333333333333 85.468 > 19 56 Rb 0.33333333333333 0.21814927047859 0.91666666666667 85.468 > 20 57 Rb 0.44851739618808 0.44851739618808 0.25000000000000 85.468 > 21 58 Rb 0.44851739618808 0.00000000000000 0.75000000000000 85.468 > 22 59 Rb 0.33333333333333 0.11518406285475 0.41666666666667 85.468 > 23 60 Rb 0.21814927047859 0.88481593714525 0.08333333333333 85.468 > 24 61 Rb 0.88481593714525 0.66666666666667 0.91666666666667 85.468 > 19 62 Rb 0.00000000000000 0.55148260381192 0.25000000000000 85.468 > 20 63 Rb 0.11518406285475 0.78185072952141 0.58333333333333 85.468 > 21 64 Rb 0.11518406285475 0.33333333333333 0.08333333333333 85.468 > 22 65 Rb 0.00000000000000 0.44851739618808 0.75000000000000 85.468 > 23 66 Rb 0.88481593714525 0.21814927047859 0.41666666666667 85.468 > 24 67 Rb 0.55148260381192 0.00000000000000 0.25000000000000 85.468 > 19 68 Rb 0.66666666666667 0.88481593714525 0.58333333333333 85.468 > 20 69 Rb 0.78185072952141 0.11518406285475 0.91666666666667 85.468 > 21 70 Rb 0.78185072952141 0.66666666666667 0.41666666666667 85.468 > 22 71 Rb 0.66666666666667 0.78185072952141 0.08333333333333 85.468 > 23 72 Rb 0.55148260381192 0.55148260381192 0.75000000000000 85.468 > 24 -------------------------------- super cell -------------------------------- Lattice vectors: a 15.888247007770460 0.000000000000000 0.000000000000000 b -7.944123503885230 13.759625530331311 0.000000000000000 c 0.000000000000000 0.000000000000000 17.871012439999998 Atomic positions (fractional): *1 B 0.55362093137969 0.33333333333333 0.29166666666667 10.811 > 1 2 B 0.55362093137969 0.33333333333333 0.79166666666667 10.811 > 1 3 B 0.33333333333333 0.55362093137969 0.45833333333333 10.811 > 2 4 B 0.33333333333333 0.55362093137969 0.95833333333333 10.811 > 2 5 B 0.11304573528697 0.11304573528697 0.12500000000000 10.811 > 3 6 B 0.11304573528697 0.11304573528697 0.62500000000000 10.811 > 3 7 B 0.11304573528697 0.00000000000000 0.37500000000000 10.811 > 4 8 B 0.11304573528697 0.00000000000000 0.87500000000000 10.811 > 4 9 B 0.33333333333333 0.77971240195364 0.20833333333333 10.811 > 5 10 B 0.33333333333333 0.77971240195364 0.70833333333333 10.811 > 5 11 B 0.55362093137969 0.22028759804636 0.04166666666667 10.811 > 6 12 B 0.55362093137969 0.22028759804636 0.54166666666667 10.811 > 6 13 B 0.22028759804636 0.66666666666667 0.45833333333333 10.811 > 1 14 B 0.22028759804636 0.66666666666667 0.95833333333333 10.811 > 1 15 B 0.00000000000000 0.88695426471303 0.12500000000000 10.811 > 2 16 B 0.00000000000000 0.88695426471303 0.62500000000000 10.811 > 2 17 B 0.77971240195364 0.44637906862031 0.29166666666667 10.811 > 3 18 B 0.77971240195364 0.44637906862031 0.79166666666667 10.811 > 3 19 B 0.77971240195364 0.33333333333333 0.04166666666667 10.811 > 4 20 B 0.77971240195364 0.33333333333333 0.54166666666667 10.811 > 4 21 B 0.00000000000000 0.11304573528697 0.37500000000000 10.811 > 5 22 B 0.00000000000000 0.11304573528697 0.87500000000000 10.811 > 5 23 B 0.22028759804636 0.55362093137969 0.20833333333333 10.811 > 6 24 B 0.22028759804636 0.55362093137969 0.70833333333333 10.811 > 6 25 B 0.88695426471303 0.00000000000000 0.12500000000000 10.811 > 1 26 B 0.88695426471303 0.00000000000000 0.62500000000000 10.811 > 1 27 B 0.66666666666667 0.22028759804636 0.29166666666667 10.811 > 2 28 B 0.66666666666667 0.22028759804636 0.79166666666667 10.811 > 2 29 B 0.44637906862031 0.77971240195364 0.45833333333333 10.811 > 3 30 B 0.44637906862031 0.77971240195364 0.95833333333333 10.811 > 3 31 B 0.44637906862031 0.66666666666667 0.20833333333333 10.811 > 4 32 B 0.44637906862031 0.66666666666667 0.70833333333333 10.811 > 4 33 B 0.66666666666667 0.44637906862031 0.04166666666667 10.811 > 5 34 B 0.66666666666667 0.44637906862031 0.54166666666667 10.811 > 5 35 B 0.88695426471303 0.88695426471303 0.37500000000000 10.811 > 6 36 B 0.88695426471303 0.88695426471303 0.87500000000000 10.811 > 6 *37 S 0.11721297879636 0.11721297879636 0.37500000000000 32.065 > 7 38 S 0.11721297879636 0.11721297879636 0.87500000000000 32.065 > 7 39 S 0.33333333333333 0.54945368787031 0.20833333333333 32.065 > 8 40 S 0.33333333333333 0.54945368787031 0.70833333333333 32.065 > 8 41 S 0.54945368787031 0.33333333333333 0.04166666666667 32.065 > 9 42 S 0.54945368787031 0.33333333333333 0.54166666666667 32.065 > 9 43 S 0.54945368787031 0.21612035453698 0.29166666666667 32.065 > 10 44 S 0.54945368787031 0.21612035453698 0.79166666666667 32.065 > 10 45 S 0.33333333333333 0.78387964546303 0.45833333333333 32.065 > 11 46 S 0.33333333333333 0.78387964546303 0.95833333333333 32.065 > 11 47 S 0.11721297879636 0.00000000000000 0.12500000000000 32.065 > 12 48 S 0.11721297879636 0.00000000000000 0.62500000000000 32.065 > 12 *49 S 0.44203887926455 0.10870554593121 0.04166666666667 32.065 > 13 50 S 0.44203887926455 0.10870554593121 0.54166666666667 32.065 > 13 51 S 0.33333333333333 0.89129445406879 0.20833333333333 32.065 > 14 52 S 0.33333333333333 0.89129445406879 0.70833333333333 32.065 > 14 53 S 0.22462778740212 0.00000000000000 0.37500000000000 32.065 > 15 54 S 0.22462778740212 0.00000000000000 0.87500000000000 32.065 > 15 55 S 0.22462778740212 0.22462778740212 0.12500000000000 32.065 > 16 56 S 0.22462778740212 0.22462778740212 0.62500000000000 32.065 > 16 57 S 0.33333333333333 0.44203887926455 0.45833333333333 32.065 > 17 58 S 0.33333333333333 0.44203887926455 0.95833333333333 32.065 > 17 59 S 0.44203887926455 0.33333333333333 0.29166666666667 32.065 > 18 60 S 0.44203887926455 0.33333333333333 0.79166666666667 32.065 > 18 61 S 0.78387964546303 0.45054631212969 0.04166666666667 32.065 > 7 62 S 0.78387964546303 0.45054631212969 0.54166666666667 32.065 > 7 63 S 0.00000000000000 0.88278702120364 0.37500000000000 32.065 > 8 64 S 0.00000000000000 0.88278702120364 0.87500000000000 32.065 > 8 65 S 0.21612035453698 0.66666666666667 0.20833333333333 32.065 > 9 66 S 0.21612035453698 0.66666666666667 0.70833333333333 32.065 > 9 67 S 0.21612035453698 0.54945368787031 0.45833333333333 32.065 > 10 68 S 0.21612035453698 0.54945368787031 0.95833333333333 32.065 > 10 69 S 0.00000000000000 0.11721297879636 0.12500000000000 32.065 > 11 70 S 0.00000000000000 0.11721297879636 0.62500000000000 32.065 > 11 71 S 0.78387964546303 0.33333333333333 0.29166666666667 32.065 > 12 72 S 0.78387964546303 0.33333333333333 0.79166666666667 32.065 > 12 73 S 0.10870554593121 0.44203887926455 0.20833333333333 32.065 > 13 74 S 0.10870554593121 0.44203887926455 0.70833333333333 32.065 > 13 75 S 0.00000000000000 0.22462778740212 0.37500000000000 32.065 > 14 76 S 0.00000000000000 0.22462778740212 0.87500000000000 32.065 > 14 77 S 0.89129445406879 0.33333333333333 0.04166666666667 32.065 > 15 78 S 0.89129445406879 0.33333333333333 0.54166666666667 32.065 > 15 79 S 0.89129445406879 0.55796112073545 0.29166666666667 32.065 > 16 80 S 0.89129445406879 0.55796112073545 0.79166666666667 32.065 > 16 81 S 0.00000000000000 0.77537221259788 0.12500000000000 32.065 > 17 82 S 0.00000000000000 0.77537221259788 0.62500000000000 32.065 > 17 83 S 0.10870554593121 0.66666666666667 0.45833333333333 32.065 > 18 84 S 0.10870554593121 0.66666666666667 0.95833333333333 32.065 > 18 85 S 0.45054631212969 0.78387964546303 0.20833333333333 32.065 > 7 86 S 0.45054631212969 0.78387964546303 0.70833333333333 32.065 > 7 87 S 0.66666666666667 0.21612035453698 0.04166666666667 32.065 > 8 88 S 0.66666666666667 0.21612035453698 0.54166666666667 32.065 > 8 89 S 0.88278702120364 0.00000000000000 0.37500000000000 32.065 > 9 90 S 0.88278702120364 0.00000000000000 0.87500000000000 32.065 > 9 91 S 0.88278702120364 0.88278702120364 0.12500000000000 32.065 > 10 92 S 0.88278702120364 0.88278702120364 0.62500000000000 32.065 > 10 93 S 0.66666666666667 0.45054631212969 0.29166666666667 32.065 > 11 94 S 0.66666666666667 0.45054631212969 0.79166666666667 32.065 > 11 95 S 0.45054631212969 0.66666666666667 0.45833333333333 32.065 > 12 96 S 0.45054631212969 0.66666666666667 0.95833333333333 32.065 > 12 97 S 0.77537221259788 0.77537221259788 0.37500000000000 32.065 > 13 98 S 0.77537221259788 0.77537221259788 0.87500000000000 32.065 > 13 99 S 0.66666666666667 0.55796112073545 0.04166666666667 32.065 > 14 100 S 0.66666666666667 0.55796112073545 0.54166666666667 32.065 > 14 101 S 0.55796112073545 0.66666666666667 0.20833333333333 32.065 > 15 102 S 0.55796112073545 0.66666666666667 0.70833333333333 32.065 > 15 103 S 0.55796112073545 0.89129445406879 0.45833333333333 32.065 > 16 104 S 0.55796112073545 0.89129445406879 0.95833333333333 32.065 > 16 105 S 0.66666666666667 0.10870554593121 0.29166666666667 32.065 > 17 106 S 0.66666666666667 0.10870554593121 0.79166666666667 32.065 > 17 107 S 0.77537221259788 0.00000000000000 0.12500000000000 32.065 > 18 108 S 0.77537221259788 0.00000000000000 0.62500000000000 32.065 > 18 *109 Rb 0.21814927047859 0.33333333333333 0.29166666666667 85.468 > 19 110 Rb 0.21814927047859 0.33333333333333 0.79166666666667 85.468 > 19 111 Rb 0.33333333333333 0.21814927047859 0.45833333333333 85.468 > 20 112 Rb 0.33333333333333 0.21814927047859 0.95833333333333 85.468 > 20 113 Rb 0.44851739618808 0.44851739618808 0.12500000000000 85.468 > 21 114 Rb 0.44851739618808 0.44851739618808 0.62500000000000 85.468 > 21 115 Rb 0.44851739618808 0.00000000000000 0.37500000000000 85.468 > 22 116 Rb 0.44851739618808 0.00000000000000 0.87500000000000 85.468 > 22 117 Rb 0.33333333333333 0.11518406285475 0.20833333333333 85.468 > 23 118 Rb 0.33333333333333 0.11518406285475 0.70833333333333 85.468 > 23 119 Rb 0.21814927047859 0.88481593714525 0.04166666666667 85.468 > 24 120 Rb 0.21814927047859 0.88481593714525 0.54166666666667 85.468 > 24 121 Rb 0.88481593714525 0.66666666666667 0.45833333333333 85.468 > 19 122 Rb 0.88481593714525 0.66666666666667 0.95833333333333 85.468 > 19 123 Rb 0.00000000000000 0.55148260381192 0.12500000000000 85.468 > 20 124 Rb 0.00000000000000 0.55148260381192 0.62500000000000 85.468 > 20 125 Rb 0.11518406285475 0.78185072952141 0.29166666666667 85.468 > 21 126 Rb 0.11518406285475 0.78185072952141 0.79166666666667 85.468 > 21 127 Rb 0.11518406285475 0.33333333333333 0.04166666666667 85.468 > 22 128 Rb 0.11518406285475 0.33333333333333 0.54166666666667 85.468 > 22 129 Rb 0.00000000000000 0.44851739618808 0.37500000000000 85.468 > 23 130 Rb 0.00000000000000 0.44851739618808 0.87500000000000 85.468 > 23 131 Rb 0.88481593714525 0.21814927047859 0.20833333333333 85.468 > 24 132 Rb 0.88481593714525 0.21814927047859 0.70833333333333 85.468 > 24 133 Rb 0.55148260381192 0.00000000000000 0.12500000000000 85.468 > 19 134 Rb 0.55148260381192 0.00000000000000 0.62500000000000 85.468 > 19 135 Rb 0.66666666666667 0.88481593714525 0.29166666666667 85.468 > 20 136 Rb 0.66666666666667 0.88481593714525 0.79166666666667 85.468 > 20 137 Rb 0.78185072952141 0.11518406285475 0.45833333333333 85.468 > 21 138 Rb 0.78185072952141 0.11518406285475 0.95833333333333 85.468 > 21 139 Rb 0.78185072952141 0.66666666666667 0.20833333333333 85.468 > 22 140 Rb 0.78185072952141 0.66666666666667 0.70833333333333 85.468 > 22 141 Rb 0.66666666666667 0.78185072952141 0.04166666666667 85.468 > 23 142 Rb 0.66666666666667 0.78185072952141 0.54166666666667 85.468 > 23 143 Rb 0.55148260381192 0.55148260381192 0.37500000000000 85.468 > 24 144 Rb 0.55148260381192 0.55148260381192 0.87500000000000 85.468 > 24 ---------------------------------------------------------------------------- NAC parameters were read from "phonopy_mlp_eval_fc2_dataset.yaml.xz". --------------------------- Dielectric constant ---------------------------- 3.9337543 -0.0000000 0.0000000 0.0000000 3.9337543 0.0000000 0.0000000 0.0000000 2.6180889 -------------------------- Born effective charges -------------------------- 1 B 2.5847590 0.0000000 0.0000000 0.0000000 1.5958165 -0.0154320 -0.0000000 -0.0069179 -0.0507361 2 B 1.8430521 -0.4282246 0.0133645 -0.4282246 2.3375234 0.0077160 0.0059911 0.0034590 -0.0507361 3 B 1.8430521 0.4282246 -0.0133645 0.4282246 2.3375234 0.0077160 -0.0059911 0.0034590 -0.0507361 4 B 2.5847590 0.0000000 0.0000000 0.0000000 1.5958165 -0.0154320 -0.0000000 -0.0069179 -0.0507361 5 B 1.8430521 -0.4282246 0.0133645 -0.4282246 2.3375234 0.0077160 0.0059911 0.0034590 -0.0507361 6 B 1.8430521 0.4282246 -0.0133645 0.4282246 2.3375234 0.0077160 -0.0059911 0.0034590 -0.0507361 7 S -1.6887741 0.4322503 -0.0473393 0.4322503 -1.1896544 0.0273314 -0.0401582 0.0231854 -0.2265496 8 S -1.6887741 -0.4322503 0.0473393 -0.4322503 -1.1896544 0.0273314 0.0401582 0.0231854 -0.2265496 9 S -0.9400946 0.0000000 0.0000000 0.0000000 -1.9383339 -0.0546628 -0.0000000 -0.0463707 -0.2265496 10 S -1.6887741 0.4322503 -0.0473393 0.4322503 -1.1896544 0.0273314 -0.0401582 0.0231854 -0.2265496 11 S -1.6887741 -0.4322503 0.0473393 -0.4322503 -1.1896544 0.0273314 0.0401582 0.0231854 -0.2265496 12 S -0.9400946 0.0000000 0.0000000 0.0000000 -1.9383339 -0.0546628 -0.0000000 -0.0463707 -0.2265496 13 S -1.5371160 -0.7523569 -0.0422003 -0.7523569 -2.4058629 0.0243644 -0.0108229 0.0062486 -0.8981181 14 S -1.5371160 0.7523569 0.0422003 0.7523569 -2.4058629 0.0243644 0.0108229 0.0062486 -0.8981181 15 S -2.8402364 -0.0000000 0.0000000 0.0000000 -1.1027425 -0.0487287 -0.0000000 -0.0124973 -0.8981181 16 S -1.5371160 -0.7523569 -0.0422003 -0.7523569 -2.4058629 0.0243644 -0.0108229 0.0062486 -0.8981181 17 S -1.5371160 0.7523569 0.0422003 0.7523569 -2.4058629 0.0243644 0.0108229 0.0062486 -0.8981181 18 S -2.8402364 -0.0000000 0.0000000 0.0000000 -1.1027425 -0.0487287 -0.0000000 -0.0124973 -0.8981181 19 Rb 1.1372774 -0.0000000 -0.0000000 0.0000000 1.5035546 0.0314442 -0.0000000 -0.0391310 1.1754039 20 Rb 1.4119853 0.1586027 -0.0272315 0.1586027 1.2288467 -0.0157221 0.0338884 0.0195655 1.1754039 21 Rb 1.4119853 -0.1586027 0.0272315 -0.1586027 1.2288467 -0.0157221 -0.0338884 0.0195655 1.1754039 22 Rb 1.1372774 -0.0000000 -0.0000000 0.0000000 1.5035546 0.0314442 -0.0000000 -0.0391310 1.1754039 23 Rb 1.4119853 0.1586027 -0.0272315 0.1586027 1.2288467 -0.0157221 0.0338884 0.0195655 1.1754039 24 Rb 1.4119853 -0.1586027 0.0272315 -0.1586027 1.2288467 -0.0157221 -0.0338884 0.0195655 1.1754039 ---------------------------------------------------------------------------- Displacement-force dataset was read from "phonopy_mlp_eval_fc2_dataset.yaml.xz". -------------------------------- Symfc start ------------------------------- Symfc version 1.5.4 (https://github.com/symfc/symfc) Citation: A. Seko and A. Togo, Phys. Rev. B, 110, 214302 (2024) Computing [2] order force constants. Permutation basis: 432/432 Permutation basis: 19512/19512 Construct permutation basis matrix. Finding block diagonal structure in projector. Using scipy connected_components. Rank of projector: 1382 Number of blocks in projector: 660 Finding block diagonal structure in projector. Using scipy connected_components. Number of blocks in projector (Sum rule): 3 --- Eigsh_solver_block: 1 / 3 --- Block_size: 628 Use submatrix version of eigh solver. (1) Block: 500 / 628 (2) Block: 250 / 500 (2) 242 eigenvectors found. (2) Block: 500 / 500 (2) 242 eigenvectors found. (2) Complementary block size: 16 (2) Compute compressed projector. (2) Use standard solver. (2) 8 eigenvectors found. (1) 492 eigenvectors found. (1) Block: 628 / 628 (1) 122 eigenvectors found. (1) Complementary block size: 14 (1) Compute compressed projector. (1) Use standard solver. (1) 6 eigenvectors found. --- Eigsh_solver_block: 2 / 3 --- Block_size: 576 Use submatrix version of eigh solver. (1) Block: 576 / 576 (2) Block: 250 / 576 (2) 242 eigenvectors found. (2) Block: 500 / 576 (2) 242 eigenvectors found. (2) Block: 576 / 576 (2) 70 eigenvectors found. (2) Complementary block size: 22 (2) Compute compressed projector. (2) Use standard solver. (2) 14 eigenvectors found. (1) 568 eigenvectors found. (1) Complementary block size: 8 (1) Compute compressed projector. (1) Use standard solver. (1) 0 eigenvectors found. --- Eigsh_solver_block: 3 / 3 --- Block_size: 178 Use standard eigh solver. Tree of FC basis block matrices: - (1382, 1362), data: False |-- (178, 174), data: True |-- (576, 568), data: False |-- (576, 568), data: False |-- (576, 14), data: (576, 22) @ (22, 14) |-- (76, 70), data: True |-- (250, 242), data: True |-- (250, 242), data: True |-- (628, 620), data: False |-- (628, 6), data: (628, 14) @ (14, 6) |-- (128, 122), data: True |-- (500, 492), data: False |-- (500, 8), data: (500, 16) @ (16, 8) |-- (250, 242), data: True |-- (250, 242), data: True ----- Solver_atoms: 1 -- 144 / 144 Time (Solver_compr_matrix_reshape): 0.014 Solver_block: 100 / 240 - Time: 2.432 Solver_block: 200 / 240 - Time: 2.518 Solver_block: 240 / 240 - Time: 1.024 Solver: Calculate X.T @ X and X.T @ y (disp @ compr @ eigvecs).T @ (disp @ compr @ eigvecs): 6.108 --------------------------------- Symfc end -------------------------------- Max drift of force constants: 0.00000000 (yy) 0.00000000 (yy) Permutation basis: 432/432 Permutation basis: 19512/19512 Construct permutation basis matrix. Finding block diagonal structure in projector. Using scipy connected_components. Rank of projector: 1382 Number of blocks in projector: 660 Finding block diagonal structure in projector. Using scipy connected_components. Number of blocks in projector (Sum rule): 3 --- Eigsh_solver_block: 1 / 3 --- Block_size: 628 Use submatrix version of eigh solver. (1) Block: 500 / 628 (2) Block: 250 / 500 (2) 242 eigenvectors found. (2) Block: 500 / 500 (2) 242 eigenvectors found. (2) Complementary block size: 16 (2) Compute compressed projector. (2) Use standard solver. (2) 8 eigenvectors found. (1) 492 eigenvectors found. (1) Block: 628 / 628 (1) 122 eigenvectors found. (1) Complementary block size: 14 (1) Compute compressed projector. (1) Use standard solver. (1) 6 eigenvectors found. --- Eigsh_solver_block: 2 / 3 --- Block_size: 576 Use submatrix version of eigh solver. (1) Block: 576 / 576 (2) Block: 250 / 576 (2) 242 eigenvectors found. (2) Block: 500 / 576 (2) 242 eigenvectors found. (2) Block: 576 / 576 (2) 70 eigenvectors found. (2) Complementary block size: 22 (2) Compute compressed projector. (2) Use standard solver. (2) 14 eigenvectors found. (1) 568 eigenvectors found. (1) Complementary block size: 8 (1) Compute compressed projector. (1) Use standard solver. (1) 0 eigenvectors found. --- Eigsh_solver_block: 3 / 3 --- Block_size: 178 Use standard eigh solver. Tree of FC basis block matrices: - (1382, 1362), data: False |-- (178, 174), data: True |-- (576, 568), data: False |-- (576, 568), data: False |-- (576, 14), data: (576, 22) @ (22, 14) |-- (76, 70), data: True |-- (250, 242), data: True |-- (250, 242), data: True |-- (628, 620), data: False |-- (628, 6), data: (628, 14) @ (14, 6) |-- (128, 122), data: True |-- (500, 492), data: False |-- (500, 8), data: (500, 16) @ (16, 8) |-- (250, 242), data: True |-- (250, 242), data: True Max drift after symmetrization by symfc projector: 0.00000000 (yy) 0.00000000 (yy) Force constants are written into "force_constants.hdf5". ---------------------------------------------------------------------------- One of the following run modes may be specified for phonon calculations. - Mesh sampling (MESH, --mesh) - Q-points (QPOINTS, --qpoints) - Band structure (BAND, --band) - Animation (ANIME, --anime) - Modulation (MODULATION, --modulation) - Characters of Irreps (IRREPS, --irreps) - Create displacements (CREATE_DISPLACEMENTS, -d) ---------------------------------------------------------------------------- Summary of calculation was written in "phonopy.yaml". -------------------------[time 2026-01-08 01:10:15]------------------------- _ ___ _ __ __| | / _ \ '_ \ / _` | | __/ | | | (_| | \___|_| |_|\__,_| ---------------------------- ------ calculate fc3 ------- ---------------------------- _ _____ _ __ | |__ ___ _ __ ___|___ / _ __ _ _ | '_ \| '_ \ / _ \| '_ \ / _ \ |_ \| '_ \| | | | | |_) | | | | (_) | | | | (_) |__) | |_) | |_| | | .__/|_| |_|\___/|_| |_|\___/____/| .__/ \__, | |_| |_| |___/ 3.23.0 -------------------------[time 2026-01-08 01:10:16]------------------------- 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: [ 0.66666667 -0.33333333 -0.33333333] [ 0.33333333 0.33333333 -0.66666667] [0.33333333 0.33333333 0.33333333] Spacegroup: R-3c (167) ------------------------------ primitive cell ------------------------------ Lattice vectors: a 7.944123503885238 4.586541843443766 2.978502073333330 b -7.944123503885222 4.586541843443766 2.978502073333330 c 0.000000000000008 -9.173083686887544 2.978502073333330 Atomic positions (fractional): 1 B 0.13695426471303 0.36304573528697 0.25000000000000 10.811 2 B 0.25000000000000 0.13695426471303 0.36304573528697 10.811 3 B 0.36304573528697 0.25000000000000 0.13695426471303 10.811 4 B 0.86304573528697 0.63695426471303 0.75000000000000 10.811 5 B 0.75000000000000 0.86304573528698 0.63695426471303 10.811 6 B 0.63695426471303 0.75000000000000 0.86304573528697 10.811 7 S 0.86721297879636 0.75000000000000 0.63278702120364 32.065 8 S 0.75000000000000 0.63278702120364 0.86721297879636 32.065 9 S 0.63278702120364 0.86721297879636 0.75000000000000 32.065 10 S 0.13278702120364 0.25000000000000 0.36721297879636 32.065 11 S 0.25000000000000 0.36721297879636 0.13278702120364 32.065 12 S 0.36721297879636 0.13278702120364 0.25000000000000 32.065 13 S 0.52537221259788 0.75000000000000 0.97462778740212 32.065 14 S 0.75000000000000 0.97462778740212 0.52537221259788 32.065 15 S 0.97462778740212 0.52537221259788 0.75000000000000 32.065 16 S 0.47462778740212 0.25000000000000 0.02537221259788 32.065 17 S 0.25000000000000 0.02537221259788 0.47462778740212 32.065 18 S 0.02537221259788 0.47462778740212 0.25000000000000 32.065 19 Rb 0.80148260381192 0.69851739618808 0.25000000000000 85.468 20 Rb 0.25000000000000 0.80148260381192 0.69851739618808 85.468 21 Rb 0.69851739618808 0.25000000000000 0.80148260381192 85.468 22 Rb 0.19851739618808 0.30148260381192 0.75000000000000 85.468 23 Rb 0.75000000000000 0.19851739618808 0.30148260381192 85.468 24 Rb 0.30148260381192 0.75000000000000 0.19851739618808 85.468 -------------------------------- supercell --------------------------------- Lattice vectors: a 15.888247007770460 0.000000000000000 0.000000000000000 b -7.944123503885230 13.759625530331311 0.000000000000000 c 0.000000000000000 0.000000000000000 17.871012439999998 Atomic positions (fractional): 1 B 0.55362093137969 0.33333333333333 0.29166666666667 10.811 > 1 2 B 0.55362093137969 0.33333333333333 0.79166666666667 10.811 > 1 3 B 0.33333333333333 0.55362093137969 0.45833333333333 10.811 > 3 4 B 0.33333333333333 0.55362093137969 0.95833333333333 10.811 > 3 5 B 0.11304573528697 0.11304573528697 0.12500000000000 10.811 > 5 6 B 0.11304573528697 0.11304573528697 0.62500000000000 10.811 > 5 7 B 0.11304573528697 0.00000000000000 0.37500000000000 10.811 > 7 8 B 0.11304573528697 0.00000000000000 0.87500000000000 10.811 > 7 9 B 0.33333333333333 0.77971240195364 0.20833333333333 10.811 > 9 10 B 0.33333333333333 0.77971240195364 0.70833333333333 10.811 > 9 11 B 0.55362093137969 0.22028759804636 0.04166666666667 10.811 > 11 12 B 0.55362093137969 0.22028759804636 0.54166666666667 10.811 > 11 13 B 0.22028759804636 0.66666666666667 0.45833333333333 10.811 > 1 14 B 0.22028759804636 0.66666666666667 0.95833333333333 10.811 > 1 15 B 0.00000000000000 0.88695426471303 0.12500000000000 10.811 > 3 16 B 0.00000000000000 0.88695426471303 0.62500000000000 10.811 > 3 17 B 0.77971240195364 0.44637906862031 0.29166666666667 10.811 > 5 18 B 0.77971240195364 0.44637906862031 0.79166666666667 10.811 > 5 19 B 0.77971240195364 0.33333333333333 0.04166666666667 10.811 > 7 20 B 0.77971240195364 0.33333333333333 0.54166666666667 10.811 > 7 21 B 0.00000000000000 0.11304573528697 0.37500000000000 10.811 > 9 22 B 0.00000000000000 0.11304573528697 0.87500000000000 10.811 > 9 23 B 0.22028759804636 0.55362093137969 0.20833333333333 10.811 > 11 24 B 0.22028759804636 0.55362093137969 0.70833333333333 10.811 > 11 25 B 0.88695426471303 0.00000000000000 0.12500000000000 10.811 > 1 26 B 0.88695426471303 0.00000000000000 0.62500000000000 10.811 > 1 27 B 0.66666666666667 0.22028759804636 0.29166666666667 10.811 > 3 28 B 0.66666666666667 0.22028759804636 0.79166666666667 10.811 > 3 29 B 0.44637906862031 0.77971240195364 0.45833333333333 10.811 > 5 30 B 0.44637906862031 0.77971240195364 0.95833333333333 10.811 > 5 31 B 0.44637906862031 0.66666666666667 0.20833333333333 10.811 > 7 32 B 0.44637906862031 0.66666666666667 0.70833333333333 10.811 > 7 33 B 0.66666666666667 0.44637906862031 0.04166666666667 10.811 > 9 34 B 0.66666666666667 0.44637906862031 0.54166666666667 10.811 > 9 35 B 0.88695426471303 0.88695426471303 0.37500000000000 10.811 > 11 36 B 0.88695426471303 0.88695426471303 0.87500000000000 10.811 > 11 37 S 0.11721297879636 0.11721297879636 0.37500000000000 32.065 > 37 38 S 0.11721297879636 0.11721297879636 0.87500000000000 32.065 > 37 39 S 0.33333333333333 0.54945368787031 0.20833333333333 32.065 > 39 40 S 0.33333333333333 0.54945368787031 0.70833333333333 32.065 > 39 41 S 0.54945368787031 0.33333333333333 0.04166666666667 32.065 > 41 42 S 0.54945368787031 0.33333333333333 0.54166666666667 32.065 > 41 43 S 0.54945368787031 0.21612035453698 0.29166666666667 32.065 > 43 44 S 0.54945368787031 0.21612035453698 0.79166666666667 32.065 > 43 45 S 0.33333333333333 0.78387964546303 0.45833333333333 32.065 > 45 46 S 0.33333333333333 0.78387964546303 0.95833333333333 32.065 > 45 47 S 0.11721297879636 0.00000000000000 0.12500000000000 32.065 > 47 48 S 0.11721297879636 0.00000000000000 0.62500000000000 32.065 > 47 49 S 0.44203887926455 0.10870554593121 0.04166666666667 32.065 > 49 50 S 0.44203887926455 0.10870554593121 0.54166666666667 32.065 > 49 51 S 0.33333333333333 0.89129445406879 0.20833333333333 32.065 > 51 52 S 0.33333333333333 0.89129445406879 0.70833333333333 32.065 > 51 53 S 0.22462778740212 0.00000000000000 0.37500000000000 32.065 > 53 54 S 0.22462778740212 0.00000000000000 0.87500000000000 32.065 > 53 55 S 0.22462778740212 0.22462778740212 0.12500000000000 32.065 > 55 56 S 0.22462778740212 0.22462778740212 0.62500000000000 32.065 > 55 57 S 0.33333333333333 0.44203887926455 0.45833333333333 32.065 > 57 58 S 0.33333333333333 0.44203887926455 0.95833333333333 32.065 > 57 59 S 0.44203887926455 0.33333333333333 0.29166666666667 32.065 > 59 60 S 0.44203887926455 0.33333333333333 0.79166666666667 32.065 > 59 61 S 0.78387964546303 0.45054631212969 0.04166666666667 32.065 > 37 62 S 0.78387964546303 0.45054631212969 0.54166666666667 32.065 > 37 63 S 0.00000000000000 0.88278702120364 0.37500000000000 32.065 > 39 64 S 0.00000000000000 0.88278702120364 0.87500000000000 32.065 > 39 65 S 0.21612035453698 0.66666666666667 0.20833333333333 32.065 > 41 66 S 0.21612035453698 0.66666666666667 0.70833333333333 32.065 > 41 67 S 0.21612035453698 0.54945368787031 0.45833333333333 32.065 > 43 68 S 0.21612035453698 0.54945368787031 0.95833333333333 32.065 > 43 69 S 0.00000000000000 0.11721297879636 0.12500000000000 32.065 > 45 70 S 0.00000000000000 0.11721297879636 0.62500000000000 32.065 > 45 71 S 0.78387964546303 0.33333333333333 0.29166666666667 32.065 > 47 72 S 0.78387964546303 0.33333333333333 0.79166666666667 32.065 > 47 73 S 0.10870554593121 0.44203887926455 0.20833333333333 32.065 > 49 74 S 0.10870554593121 0.44203887926455 0.70833333333333 32.065 > 49 75 S 0.00000000000000 0.22462778740212 0.37500000000000 32.065 > 51 76 S 0.00000000000000 0.22462778740212 0.87500000000000 32.065 > 51 77 S 0.89129445406879 0.33333333333333 0.04166666666667 32.065 > 53 78 S 0.89129445406879 0.33333333333333 0.54166666666667 32.065 > 53 79 S 0.89129445406879 0.55796112073545 0.29166666666667 32.065 > 55 80 S 0.89129445406879 0.55796112073545 0.79166666666667 32.065 > 55 81 S 0.00000000000000 0.77537221259788 0.12500000000000 32.065 > 57 82 S 0.00000000000000 0.77537221259788 0.62500000000000 32.065 > 57 83 S 0.10870554593121 0.66666666666667 0.45833333333333 32.065 > 59 84 S 0.10870554593121 0.66666666666667 0.95833333333333 32.065 > 59 85 S 0.45054631212969 0.78387964546303 0.20833333333333 32.065 > 37 86 S 0.45054631212969 0.78387964546303 0.70833333333333 32.065 > 37 87 S 0.66666666666667 0.21612035453698 0.04166666666667 32.065 > 39 88 S 0.66666666666667 0.21612035453698 0.54166666666667 32.065 > 39 89 S 0.88278702120364 0.00000000000000 0.37500000000000 32.065 > 41 90 S 0.88278702120364 0.00000000000000 0.87500000000000 32.065 > 41 91 S 0.88278702120364 0.88278702120364 0.12500000000000 32.065 > 43 92 S 0.88278702120364 0.88278702120364 0.62500000000000 32.065 > 43 93 S 0.66666666666667 0.45054631212969 0.29166666666667 32.065 > 45 94 S 0.66666666666667 0.45054631212969 0.79166666666667 32.065 > 45 95 S 0.45054631212969 0.66666666666667 0.45833333333333 32.065 > 47 96 S 0.45054631212969 0.66666666666667 0.95833333333333 32.065 > 47 97 S 0.77537221259788 0.77537221259788 0.37500000000000 32.065 > 49 98 S 0.77537221259788 0.77537221259788 0.87500000000000 32.065 > 49 99 S 0.66666666666667 0.55796112073545 0.04166666666667 32.065 > 51 100 S 0.66666666666667 0.55796112073545 0.54166666666667 32.065 > 51 101 S 0.55796112073545 0.66666666666667 0.20833333333333 32.065 > 53 102 S 0.55796112073545 0.66666666666667 0.70833333333333 32.065 > 53 103 S 0.55796112073545 0.89129445406879 0.45833333333333 32.065 > 55 104 S 0.55796112073545 0.89129445406879 0.95833333333333 32.065 > 55 105 S 0.66666666666667 0.10870554593121 0.29166666666667 32.065 > 57 106 S 0.66666666666667 0.10870554593121 0.79166666666667 32.065 > 57 107 S 0.77537221259788 0.00000000000000 0.12500000000000 32.065 > 59 108 S 0.77537221259788 0.00000000000000 0.62500000000000 32.065 > 59 109 Rb 0.21814927047859 0.33333333333333 0.29166666666667 85.468 > 109 110 Rb 0.21814927047859 0.33333333333333 0.79166666666667 85.468 > 109 111 Rb 0.33333333333333 0.21814927047859 0.45833333333333 85.468 > 111 112 Rb 0.33333333333333 0.21814927047859 0.95833333333333 85.468 > 111 113 Rb 0.44851739618808 0.44851739618808 0.12500000000000 85.468 > 113 114 Rb 0.44851739618808 0.44851739618808 0.62500000000000 85.468 > 113 115 Rb 0.44851739618808 0.00000000000000 0.37500000000000 85.468 > 115 116 Rb 0.44851739618808 0.00000000000000 0.87500000000000 85.468 > 115 117 Rb 0.33333333333333 0.11518406285475 0.20833333333333 85.468 > 117 118 Rb 0.33333333333333 0.11518406285475 0.70833333333333 85.468 > 117 119 Rb 0.21814927047859 0.88481593714525 0.04166666666667 85.468 > 119 120 Rb 0.21814927047859 0.88481593714525 0.54166666666667 85.468 > 119 121 Rb 0.88481593714525 0.66666666666667 0.45833333333333 85.468 > 109 122 Rb 0.88481593714525 0.66666666666667 0.95833333333333 85.468 > 109 123 Rb 0.00000000000000 0.55148260381192 0.12500000000000 85.468 > 111 124 Rb 0.00000000000000 0.55148260381192 0.62500000000000 85.468 > 111 125 Rb 0.11518406285475 0.78185072952141 0.29166666666667 85.468 > 113 126 Rb 0.11518406285475 0.78185072952141 0.79166666666667 85.468 > 113 127 Rb 0.11518406285475 0.33333333333333 0.04166666666667 85.468 > 115 128 Rb 0.11518406285475 0.33333333333333 0.54166666666667 85.468 > 115 129 Rb 0.00000000000000 0.44851739618808 0.37500000000000 85.468 > 117 130 Rb 0.00000000000000 0.44851739618808 0.87500000000000 85.468 > 117 131 Rb 0.88481593714525 0.21814927047859 0.20833333333333 85.468 > 119 132 Rb 0.88481593714525 0.21814927047859 0.70833333333333 85.468 > 119 133 Rb 0.55148260381192 0.00000000000000 0.12500000000000 85.468 > 109 134 Rb 0.55148260381192 0.00000000000000 0.62500000000000 85.468 > 109 135 Rb 0.66666666666667 0.88481593714525 0.29166666666667 85.468 > 111 136 Rb 0.66666666666667 0.88481593714525 0.79166666666667 85.468 > 111 137 Rb 0.78185072952141 0.11518406285475 0.45833333333333 85.468 > 113 138 Rb 0.78185072952141 0.11518406285475 0.95833333333333 85.468 > 113 139 Rb 0.78185072952141 0.66666666666667 0.20833333333333 85.468 > 115 140 Rb 0.78185072952141 0.66666666666667 0.70833333333333 85.468 > 115 141 Rb 0.66666666666667 0.78185072952141 0.04166666666667 85.468 > 117 142 Rb 0.66666666666667 0.78185072952141 0.54166666666667 85.468 > 117 143 Rb 0.55148260381192 0.55148260381192 0.37500000000000 85.468 > 119 144 Rb 0.55148260381192 0.55148260381192 0.87500000000000 85.468 > 119 ---------------------------------------------------------------------------- NAC parameters were read from "phono3py_mlp_eval_fc3_disp.yaml.xz". --------------------------- Dielectric constant ---------------------------- 3.9337543 -0.0000000 0.0000000 0.0000000 3.9337543 0.0000000 0.0000000 0.0000000 2.6180889 -------------------------- Born effective charges -------------------------- 1 B 2.5847590 0.0000000 0.0000000 0.0000000 1.5958165 -0.0154320 -0.0000000 -0.0069179 -0.0507361 2 B 1.8430521 -0.4282246 0.0133645 -0.4282246 2.3375234 0.0077160 0.0059911 0.0034590 -0.0507361 3 B 1.8430521 0.4282246 -0.0133645 0.4282246 2.3375234 0.0077160 -0.0059911 0.0034590 -0.0507361 4 B 2.5847590 0.0000000 0.0000000 0.0000000 1.5958165 -0.0154320 -0.0000000 -0.0069179 -0.0507361 5 B 1.8430521 -0.4282246 0.0133645 -0.4282246 2.3375234 0.0077160 0.0059911 0.0034590 -0.0507361 6 B 1.8430521 0.4282246 -0.0133645 0.4282246 2.3375234 0.0077160 -0.0059911 0.0034590 -0.0507361 7 S -1.6887741 0.4322503 -0.0473393 0.4322503 -1.1896544 0.0273314 -0.0401582 0.0231854 -0.2265496 8 S -1.6887741 -0.4322503 0.0473393 -0.4322503 -1.1896544 0.0273314 0.0401582 0.0231854 -0.2265496 9 S -0.9400946 0.0000000 0.0000000 0.0000000 -1.9383339 -0.0546628 -0.0000000 -0.0463707 -0.2265496 10 S -1.6887741 0.4322503 -0.0473393 0.4322503 -1.1896544 0.0273314 -0.0401582 0.0231854 -0.2265496 11 S -1.6887741 -0.4322503 0.0473393 -0.4322503 -1.1896544 0.0273314 0.0401582 0.0231854 -0.2265496 12 S -0.9400946 0.0000000 0.0000000 0.0000000 -1.9383339 -0.0546628 -0.0000000 -0.0463707 -0.2265496 13 S -1.5371160 -0.7523569 -0.0422003 -0.7523569 -2.4058629 0.0243644 -0.0108229 0.0062486 -0.8981181 14 S -1.5371160 0.7523569 0.0422003 0.7523569 -2.4058629 0.0243644 0.0108229 0.0062486 -0.8981181 15 S -2.8402364 -0.0000000 0.0000000 0.0000000 -1.1027425 -0.0487287 -0.0000000 -0.0124973 -0.8981181 16 S -1.5371160 -0.7523569 -0.0422003 -0.7523569 -2.4058629 0.0243644 -0.0108229 0.0062486 -0.8981181 17 S -1.5371160 0.7523569 0.0422003 0.7523569 -2.4058629 0.0243644 0.0108229 0.0062486 -0.8981181 18 S -2.8402364 -0.0000000 0.0000000 0.0000000 -1.1027425 -0.0487287 -0.0000000 -0.0124973 -0.8981181 19 Rb 1.1372774 -0.0000000 -0.0000000 0.0000000 1.5035546 0.0314442 -0.0000000 -0.0391310 1.1754039 20 Rb 1.4119853 0.1586027 -0.0272315 0.1586027 1.2288467 -0.0157221 0.0338884 0.0195655 1.1754039 21 Rb 1.4119853 -0.1586027 0.0272315 -0.1586027 1.2288467 -0.0157221 -0.0338884 0.0195655 1.1754039 22 Rb 1.1372774 -0.0000000 -0.0000000 0.0000000 1.5035546 0.0314442 -0.0000000 -0.0391310 1.1754039 23 Rb 1.4119853 0.1586027 -0.0272315 0.1586027 1.2288467 -0.0157221 0.0338884 0.0195655 1.1754039 24 Rb 1.4119853 -0.1586027 0.0272315 -0.1586027 1.2288467 -0.0157221 -0.0338884 0.0195655 1.1754039 ---------------------------------------------------------------------------- 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): [-0.0050 0.0087 0.0000] [ 0.0050 -0.0087 0.0000] [ 0.0000 0.0000 0.0100] [ 0.0000 0.0000 -0.0100] Computing fc3[ 37, x, x ] using numpy.linalg.pinv. Displacements (in Angstrom): [ 0.0100 0.0000 0.0000] [-0.0100 0.0000 0.0000] [ 0.0000 0.0000 0.0100] [ 0.0000 0.0000 -0.0100] Computing fc3[ 49, x, x ] using numpy.linalg.pinv. Displacements (in Angstrom): [ 0.0100 0.0000 0.0000] [-0.0100 0.0000 0.0000] [ 0.0000 0.0000 0.0100] [ 0.0000 0.0000 -0.0100] Computing fc3[ 109, x, x ] using numpy.linalg.pinv. Displacements (in Angstrom): [-0.0050 0.0087 0.0000] [ 0.0050 -0.0087 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 (yyy) 0.00000001 (yyy) 0.00000001 (yyy) fc3 was written into "fc3.hdf5". Max drift of fc2: -0.00000000 (yz) -0.00000000 (yz) fc2 was written into "fc2.hdf5". --------------------------- Calculation settings --------------------------- Non-analytical term correction (NAC): True NAC unit conversion factor: 14.39965 BZ integration: Tetrahedron-method Temperatures: 0.0 300.0 Cutoff frequency: 0.01 Frequency conversion factor to THz: 15.63330 ----------- None of ph-ph interaction calculation was performed. ----------- Summary of calculation was written in "phono3py.yaml". -------------------------[time 2026-01-08 01:10:39]------------------------- _ ___ _ __ __| | / _ \ '_ \ / _` | | __/ | | | (_| | \___|_| |_|\__,_| ---------------------------- ------ calculate LTC ------- ---------------------------- _ _____ _ __ | |__ ___ _ __ ___|___ / _ __ _ _ | '_ \| '_ \ / _ \| '_ \ / _ \ |_ \| '_ \| | | | | |_) | | | | (_) | | | | (_) |__) | |_) | |_| | | .__/|_| |_|\___/|_| |_|\___/____/| .__/ \__, | |_| |_| |___/ 3.23.0 -------------------------[time 2026-01-08 01:10:39]------------------------- 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: [ 0.66666667 -0.33333333 -0.33333333] [ 0.33333333 0.33333333 -0.66666667] [0.33333333 0.33333333 0.33333333] Spacegroup: R-3c (167) ------------------------------ primitive cell ------------------------------ Lattice vectors: a 7.944123503885238 4.586541843443766 2.978502073333330 b -7.944123503885222 4.586541843443766 2.978502073333330 c 0.000000000000008 -9.173083686887544 2.978502073333330 Atomic positions (fractional): 1 B 0.13695426471303 0.36304573528697 0.25000000000000 10.811 2 B 0.25000000000000 0.13695426471303 0.36304573528697 10.811 3 B 0.36304573528697 0.25000000000000 0.13695426471303 10.811 4 B 0.86304573528697 0.63695426471303 0.75000000000000 10.811 5 B 0.75000000000000 0.86304573528698 0.63695426471303 10.811 6 B 0.63695426471303 0.75000000000000 0.86304573528697 10.811 7 S 0.86721297879636 0.75000000000000 0.63278702120364 32.065 8 S 0.75000000000000 0.63278702120364 0.86721297879636 32.065 9 S 0.63278702120364 0.86721297879636 0.75000000000000 32.065 10 S 0.13278702120364 0.25000000000000 0.36721297879636 32.065 11 S 0.25000000000000 0.36721297879636 0.13278702120364 32.065 12 S 0.36721297879636 0.13278702120364 0.25000000000000 32.065 13 S 0.52537221259788 0.75000000000000 0.97462778740212 32.065 14 S 0.75000000000000 0.97462778740212 0.52537221259788 32.065 15 S 0.97462778740212 0.52537221259788 0.75000000000000 32.065 16 S 0.47462778740212 0.25000000000000 0.02537221259788 32.065 17 S 0.25000000000000 0.02537221259788 0.47462778740212 32.065 18 S 0.02537221259788 0.47462778740212 0.25000000000000 32.065 19 Rb 0.80148260381192 0.69851739618808 0.25000000000000 85.468 20 Rb 0.25000000000000 0.80148260381192 0.69851739618808 85.468 21 Rb 0.69851739618808 0.25000000000000 0.80148260381192 85.468 22 Rb 0.19851739618808 0.30148260381192 0.75000000000000 85.468 23 Rb 0.75000000000000 0.19851739618808 0.30148260381192 85.468 24 Rb 0.30148260381192 0.75000000000000 0.19851739618808 85.468 -------------------------------- supercell --------------------------------- Lattice vectors: a 15.888247007770460 0.000000000000000 0.000000000000000 b -7.944123503885230 13.759625530331311 0.000000000000000 c 0.000000000000000 0.000000000000000 17.871012439999998 Atomic positions (fractional): 1 B 0.55362093137969 0.33333333333333 0.29166666666667 10.811 > 1 2 B 0.55362093137969 0.33333333333333 0.79166666666667 10.811 > 1 3 B 0.33333333333333 0.55362093137969 0.45833333333333 10.811 > 3 4 B 0.33333333333333 0.55362093137969 0.95833333333333 10.811 > 3 5 B 0.11304573528697 0.11304573528697 0.12500000000000 10.811 > 5 6 B 0.11304573528697 0.11304573528697 0.62500000000000 10.811 > 5 7 B 0.11304573528697 0.00000000000000 0.37500000000000 10.811 > 7 8 B 0.11304573528697 0.00000000000000 0.87500000000000 10.811 > 7 9 B 0.33333333333333 0.77971240195364 0.20833333333333 10.811 > 9 10 B 0.33333333333333 0.77971240195364 0.70833333333333 10.811 > 9 11 B 0.55362093137969 0.22028759804636 0.04166666666667 10.811 > 11 12 B 0.55362093137969 0.22028759804636 0.54166666666667 10.811 > 11 13 B 0.22028759804636 0.66666666666667 0.45833333333333 10.811 > 1 14 B 0.22028759804636 0.66666666666667 0.95833333333333 10.811 > 1 15 B 0.00000000000000 0.88695426471303 0.12500000000000 10.811 > 3 16 B 0.00000000000000 0.88695426471303 0.62500000000000 10.811 > 3 17 B 0.77971240195364 0.44637906862031 0.29166666666667 10.811 > 5 18 B 0.77971240195364 0.44637906862031 0.79166666666667 10.811 > 5 19 B 0.77971240195364 0.33333333333333 0.04166666666667 10.811 > 7 20 B 0.77971240195364 0.33333333333333 0.54166666666667 10.811 > 7 21 B 0.00000000000000 0.11304573528697 0.37500000000000 10.811 > 9 22 B 0.00000000000000 0.11304573528697 0.87500000000000 10.811 > 9 23 B 0.22028759804636 0.55362093137969 0.20833333333333 10.811 > 11 24 B 0.22028759804636 0.55362093137969 0.70833333333333 10.811 > 11 25 B 0.88695426471303 0.00000000000000 0.12500000000000 10.811 > 1 26 B 0.88695426471303 0.00000000000000 0.62500000000000 10.811 > 1 27 B 0.66666666666667 0.22028759804636 0.29166666666667 10.811 > 3 28 B 0.66666666666667 0.22028759804636 0.79166666666667 10.811 > 3 29 B 0.44637906862031 0.77971240195364 0.45833333333333 10.811 > 5 30 B 0.44637906862031 0.77971240195364 0.95833333333333 10.811 > 5 31 B 0.44637906862031 0.66666666666667 0.20833333333333 10.811 > 7 32 B 0.44637906862031 0.66666666666667 0.70833333333333 10.811 > 7 33 B 0.66666666666667 0.44637906862031 0.04166666666667 10.811 > 9 34 B 0.66666666666667 0.44637906862031 0.54166666666667 10.811 > 9 35 B 0.88695426471303 0.88695426471303 0.37500000000000 10.811 > 11 36 B 0.88695426471303 0.88695426471303 0.87500000000000 10.811 > 11 37 S 0.11721297879636 0.11721297879636 0.37500000000000 32.065 > 37 38 S 0.11721297879636 0.11721297879636 0.87500000000000 32.065 > 37 39 S 0.33333333333333 0.54945368787031 0.20833333333333 32.065 > 39 40 S 0.33333333333333 0.54945368787031 0.70833333333333 32.065 > 39 41 S 0.54945368787031 0.33333333333333 0.04166666666667 32.065 > 41 42 S 0.54945368787031 0.33333333333333 0.54166666666667 32.065 > 41 43 S 0.54945368787031 0.21612035453698 0.29166666666667 32.065 > 43 44 S 0.54945368787031 0.21612035453698 0.79166666666667 32.065 > 43 45 S 0.33333333333333 0.78387964546303 0.45833333333333 32.065 > 45 46 S 0.33333333333333 0.78387964546303 0.95833333333333 32.065 > 45 47 S 0.11721297879636 0.00000000000000 0.12500000000000 32.065 > 47 48 S 0.11721297879636 0.00000000000000 0.62500000000000 32.065 > 47 49 S 0.44203887926455 0.10870554593121 0.04166666666667 32.065 > 49 50 S 0.44203887926455 0.10870554593121 0.54166666666667 32.065 > 49 51 S 0.33333333333333 0.89129445406879 0.20833333333333 32.065 > 51 52 S 0.33333333333333 0.89129445406879 0.70833333333333 32.065 > 51 53 S 0.22462778740212 0.00000000000000 0.37500000000000 32.065 > 53 54 S 0.22462778740212 0.00000000000000 0.87500000000000 32.065 > 53 55 S 0.22462778740212 0.22462778740212 0.12500000000000 32.065 > 55 56 S 0.22462778740212 0.22462778740212 0.62500000000000 32.065 > 55 57 S 0.33333333333333 0.44203887926455 0.45833333333333 32.065 > 57 58 S 0.33333333333333 0.44203887926455 0.95833333333333 32.065 > 57 59 S 0.44203887926455 0.33333333333333 0.29166666666667 32.065 > 59 60 S 0.44203887926455 0.33333333333333 0.79166666666667 32.065 > 59 61 S 0.78387964546303 0.45054631212969 0.04166666666667 32.065 > 37 62 S 0.78387964546303 0.45054631212969 0.54166666666667 32.065 > 37 63 S 0.00000000000000 0.88278702120364 0.37500000000000 32.065 > 39 64 S 0.00000000000000 0.88278702120364 0.87500000000000 32.065 > 39 65 S 0.21612035453698 0.66666666666667 0.20833333333333 32.065 > 41 66 S 0.21612035453698 0.66666666666667 0.70833333333333 32.065 > 41 67 S 0.21612035453698 0.54945368787031 0.45833333333333 32.065 > 43 68 S 0.21612035453698 0.54945368787031 0.95833333333333 32.065 > 43 69 S 0.00000000000000 0.11721297879636 0.12500000000000 32.065 > 45 70 S 0.00000000000000 0.11721297879636 0.62500000000000 32.065 > 45 71 S 0.78387964546303 0.33333333333333 0.29166666666667 32.065 > 47 72 S 0.78387964546303 0.33333333333333 0.79166666666667 32.065 > 47 73 S 0.10870554593121 0.44203887926455 0.20833333333333 32.065 > 49 74 S 0.10870554593121 0.44203887926455 0.70833333333333 32.065 > 49 75 S 0.00000000000000 0.22462778740212 0.37500000000000 32.065 > 51 76 S 0.00000000000000 0.22462778740212 0.87500000000000 32.065 > 51 77 S 0.89129445406879 0.33333333333333 0.04166666666667 32.065 > 53 78 S 0.89129445406879 0.33333333333333 0.54166666666667 32.065 > 53 79 S 0.89129445406879 0.55796112073545 0.29166666666667 32.065 > 55 80 S 0.89129445406879 0.55796112073545 0.79166666666667 32.065 > 55 81 S 0.00000000000000 0.77537221259788 0.12500000000000 32.065 > 57 82 S 0.00000000000000 0.77537221259788 0.62500000000000 32.065 > 57 83 S 0.10870554593121 0.66666666666667 0.45833333333333 32.065 > 59 84 S 0.10870554593121 0.66666666666667 0.95833333333333 32.065 > 59 85 S 0.45054631212969 0.78387964546303 0.20833333333333 32.065 > 37 86 S 0.45054631212969 0.78387964546303 0.70833333333333 32.065 > 37 87 S 0.66666666666667 0.21612035453698 0.04166666666667 32.065 > 39 88 S 0.66666666666667 0.21612035453698 0.54166666666667 32.065 > 39 89 S 0.88278702120364 0.00000000000000 0.37500000000000 32.065 > 41 90 S 0.88278702120364 0.00000000000000 0.87500000000000 32.065 > 41 91 S 0.88278702120364 0.88278702120364 0.12500000000000 32.065 > 43 92 S 0.88278702120364 0.88278702120364 0.62500000000000 32.065 > 43 93 S 0.66666666666667 0.45054631212969 0.29166666666667 32.065 > 45 94 S 0.66666666666667 0.45054631212969 0.79166666666667 32.065 > 45 95 S 0.45054631212969 0.66666666666667 0.45833333333333 32.065 > 47 96 S 0.45054631212969 0.66666666666667 0.95833333333333 32.065 > 47 97 S 0.77537221259788 0.77537221259788 0.37500000000000 32.065 > 49 98 S 0.77537221259788 0.77537221259788 0.87500000000000 32.065 > 49 99 S 0.66666666666667 0.55796112073545 0.04166666666667 32.065 > 51 100 S 0.66666666666667 0.55796112073545 0.54166666666667 32.065 > 51 101 S 0.55796112073545 0.66666666666667 0.20833333333333 32.065 > 53 102 S 0.55796112073545 0.66666666666667 0.70833333333333 32.065 > 53 103 S 0.55796112073545 0.89129445406879 0.45833333333333 32.065 > 55 104 S 0.55796112073545 0.89129445406879 0.95833333333333 32.065 > 55 105 S 0.66666666666667 0.10870554593121 0.29166666666667 32.065 > 57 106 S 0.66666666666667 0.10870554593121 0.79166666666667 32.065 > 57 107 S 0.77537221259788 0.00000000000000 0.12500000000000 32.065 > 59 108 S 0.77537221259788 0.00000000000000 0.62500000000000 32.065 > 59 109 Rb 0.21814927047859 0.33333333333333 0.29166666666667 85.468 > 109 110 Rb 0.21814927047859 0.33333333333333 0.79166666666667 85.468 > 109 111 Rb 0.33333333333333 0.21814927047859 0.45833333333333 85.468 > 111 112 Rb 0.33333333333333 0.21814927047859 0.95833333333333 85.468 > 111 113 Rb 0.44851739618808 0.44851739618808 0.12500000000000 85.468 > 113 114 Rb 0.44851739618808 0.44851739618808 0.62500000000000 85.468 > 113 115 Rb 0.44851739618808 0.00000000000000 0.37500000000000 85.468 > 115 116 Rb 0.44851739618808 0.00000000000000 0.87500000000000 85.468 > 115 117 Rb 0.33333333333333 0.11518406285475 0.20833333333333 85.468 > 117 118 Rb 0.33333333333333 0.11518406285475 0.70833333333333 85.468 > 117 119 Rb 0.21814927047859 0.88481593714525 0.04166666666667 85.468 > 119 120 Rb 0.21814927047859 0.88481593714525 0.54166666666667 85.468 > 119 121 Rb 0.88481593714525 0.66666666666667 0.45833333333333 85.468 > 109 122 Rb 0.88481593714525 0.66666666666667 0.95833333333333 85.468 > 109 123 Rb 0.00000000000000 0.55148260381192 0.12500000000000 85.468 > 111 124 Rb 0.00000000000000 0.55148260381192 0.62500000000000 85.468 > 111 125 Rb 0.11518406285475 0.78185072952141 0.29166666666667 85.468 > 113 126 Rb 0.11518406285475 0.78185072952141 0.79166666666667 85.468 > 113 127 Rb 0.11518406285475 0.33333333333333 0.04166666666667 85.468 > 115 128 Rb 0.11518406285475 0.33333333333333 0.54166666666667 85.468 > 115 129 Rb 0.00000000000000 0.44851739618808 0.37500000000000 85.468 > 117 130 Rb 0.00000000000000 0.44851739618808 0.87500000000000 85.468 > 117 131 Rb 0.88481593714525 0.21814927047859 0.20833333333333 85.468 > 119 132 Rb 0.88481593714525 0.21814927047859 0.70833333333333 85.468 > 119 133 Rb 0.55148260381192 0.00000000000000 0.12500000000000 85.468 > 109 134 Rb 0.55148260381192 0.00000000000000 0.62500000000000 85.468 > 109 135 Rb 0.66666666666667 0.88481593714525 0.29166666666667 85.468 > 111 136 Rb 0.66666666666667 0.88481593714525 0.79166666666667 85.468 > 111 137 Rb 0.78185072952141 0.11518406285475 0.45833333333333 85.468 > 113 138 Rb 0.78185072952141 0.11518406285475 0.95833333333333 85.468 > 113 139 Rb 0.78185072952141 0.66666666666667 0.20833333333333 85.468 > 115 140 Rb 0.78185072952141 0.66666666666667 0.70833333333333 85.468 > 115 141 Rb 0.66666666666667 0.78185072952141 0.04166666666667 85.468 > 117 142 Rb 0.66666666666667 0.78185072952141 0.54166666666667 85.468 > 117 143 Rb 0.55148260381192 0.55148260381192 0.37500000000000 85.468 > 119 144 Rb 0.55148260381192 0.55148260381192 0.87500000000000 85.468 > 119 ---------------------------------------------------------------------------- NAC parameters were read from "phono3py.yaml". --------------------------- Dielectric constant ---------------------------- 3.9337543 -0.0000000 0.0000000 0.0000000 3.9337543 0.0000000 0.0000000 0.0000000 2.6180889 -------------------------- Born effective charges -------------------------- 1 B 2.5847590 0.0000000 0.0000000 0.0000000 1.5958165 -0.0154320 -0.0000000 -0.0069179 -0.0507361 2 B 1.8430521 -0.4282246 0.0133645 -0.4282246 2.3375234 0.0077160 0.0059911 0.0034590 -0.0507361 3 B 1.8430521 0.4282246 -0.0133645 0.4282246 2.3375234 0.0077160 -0.0059911 0.0034590 -0.0507361 4 B 2.5847590 0.0000000 0.0000000 0.0000000 1.5958165 -0.0154320 -0.0000000 -0.0069179 -0.0507361 5 B 1.8430521 -0.4282246 0.0133645 -0.4282246 2.3375234 0.0077160 0.0059911 0.0034590 -0.0507361 6 B 1.8430521 0.4282246 -0.0133645 0.4282246 2.3375234 0.0077160 -0.0059911 0.0034590 -0.0507361 7 S -1.6887741 0.4322503 -0.0473393 0.4322503 -1.1896544 0.0273314 -0.0401582 0.0231854 -0.2265496 8 S -1.6887741 -0.4322503 0.0473393 -0.4322503 -1.1896544 0.0273314 0.0401582 0.0231854 -0.2265496 9 S -0.9400946 0.0000000 0.0000000 0.0000000 -1.9383339 -0.0546628 -0.0000000 -0.0463707 -0.2265496 10 S -1.6887741 0.4322503 -0.0473393 0.4322503 -1.1896544 0.0273314 -0.0401582 0.0231854 -0.2265496 11 S -1.6887741 -0.4322503 0.0473393 -0.4322503 -1.1896544 0.0273314 0.0401582 0.0231854 -0.2265496 12 S -0.9400946 0.0000000 0.0000000 0.0000000 -1.9383339 -0.0546628 -0.0000000 -0.0463707 -0.2265496 13 S -1.5371160 -0.7523569 -0.0422003 -0.7523569 -2.4058629 0.0243644 -0.0108229 0.0062486 -0.8981181 14 S -1.5371160 0.7523569 0.0422003 0.7523569 -2.4058629 0.0243644 0.0108229 0.0062486 -0.8981181 15 S -2.8402364 -0.0000000 0.0000000 0.0000000 -1.1027425 -0.0487287 -0.0000000 -0.0124973 -0.8981181 16 S -1.5371160 -0.7523569 -0.0422003 -0.7523569 -2.4058629 0.0243644 -0.0108229 0.0062486 -0.8981181 17 S -1.5371160 0.7523569 0.0422003 0.7523569 -2.4058629 0.0243644 0.0108229 0.0062486 -0.8981181 18 S -2.8402364 -0.0000000 0.0000000 0.0000000 -1.1027425 -0.0487287 -0.0000000 -0.0124973 -0.8981181 19 Rb 1.1372774 -0.0000000 -0.0000000 0.0000000 1.5035546 0.0314442 -0.0000000 -0.0391310 1.1754039 20 Rb 1.4119853 0.1586027 -0.0272315 0.1586027 1.2288467 -0.0157221 0.0338884 0.0195655 1.1754039 21 Rb 1.4119853 -0.1586027 0.0272315 -0.1586027 1.2288467 -0.0157221 -0.0338884 0.0195655 1.1754039 22 Rb 1.1372774 -0.0000000 -0.0000000 0.0000000 1.5035546 0.0314442 -0.0000000 -0.0391310 1.1754039 23 Rb 1.4119853 0.1586027 -0.0272315 0.1586027 1.2288467 -0.0157221 0.0338884 0.0195655 1.1754039 24 Rb 1.4119853 -0.1586027 0.0272315 -0.1586027 1.2288467 -0.0157221 -0.0338884 0.0195655 1.1754039 ---------------------------------------------------------------------------- fc3 was read from "fc3.hdf5". fc2 was read from "fc2.hdf5". ----------------------------- Force constants ------------------------------ Max drift of fc3: 0.00000001 (yyy) 0.00000001 (yyy) 0.00000001 (yyy) Max drift of fc2: 0.00000000 (yy) 0.00000000 (yy) --------------------------- Calculation settings --------------------------- Non-analytical term correction (NAC): True NAC unit conversion factor: 14.39965 BZ integration: Tetrahedron-method Temperature: 0.0 10.0 20.0 30.0 40.0 ... 1000.0 Cutoff frequency: 0.01 Frequency conversion factor to THz: 15.63330 Length for sampling mesh generation: 50.00 Generating grid system ... [ 7 7 7 ] 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: 0.48, Number of G-points: 309, Lambda: 0.09 Running harmonic phonon calculations... -------------------- Lattice thermal conductivity (RTA) -------------------- ======================= Grid point 0 (1/44) ======================= q-point: ( 0.00 0.00 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.35e-03 1.35e-03 1.35e-03 1.35e-03 1.35e-03 1.35e-03 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 Number of triplets: 44 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 0.672 ( 0.000 0.000 0.000) 0.000 0.887 ( 0.000 0.000 0.000) 0.000 1.273 ( 0.000 0.000 0.000) 0.000 1.273 ( 0.000 0.000 0.000) 0.000 1.471 ( 0.000 0.000 0.000) 0.000 1.471 ( 0.000 0.000 0.000) 0.000 1.500 ( 0.000 0.000 0.000) 0.000 1.500 ( 0.000 0.000 0.000) 0.000 1.521 ( 0.000 0.000 0.000) 0.000 1.680 ( 0.000 0.000 0.000) 0.000 1.680 ( 0.000 0.000 0.000) 0.000 1.768 ( 0.000 0.000 0.000) 0.000 1.768 ( 0.000 0.000 0.000) 0.000 1.931 ( 0.000 0.000 0.000) 0.000 1.966 ( 0.000 0.000 0.000) 0.000 1.966 ( 0.000 0.000 0.000) 0.000 2.057 ( 0.000 0.000 0.000) 0.000 2.057 ( 0.000 0.000 0.000) 0.000 2.402 ( 0.000 0.000 0.000) 0.000 2.708 ( 0.000 0.000 0.000) 0.000 2.780 ( 0.000 0.000 0.000) 0.000 2.832 ( 0.000 0.000 0.000) 0.000 3.009 ( 0.000 0.000 0.000) 0.000 3.009 ( 0.000 0.000 0.000) 0.000 3.018 ( 0.000 0.000 0.000) 0.000 3.041 ( 0.000 0.000 0.000) 0.000 3.041 ( 0.000 0.000 0.000) 0.000 3.349 ( 0.000 0.000 0.000) 0.000 3.349 ( 0.000 0.000 0.000) 0.000 3.379 ( 0.000 0.000 0.000) 0.000 3.424 ( 0.000 0.000 0.000) 0.000 3.424 ( 0.000 0.000 0.000) 0.000 3.503 ( 0.000 0.000 0.000) 0.000 5.544 ( 0.000 0.000 0.000) 0.000 5.544 ( 0.000 0.000 0.000) 0.000 5.628 ( 0.000 0.000 0.000) 0.000 5.628 ( 0.000 0.000 0.000) 0.000 7.051 ( 0.000 0.000 0.000) 0.000 7.051 ( 0.000 0.000 0.000) 0.000 7.064 ( 0.000 0.000 0.000) 0.000 7.064 ( 0.000 0.000 0.000) 0.000 7.904 ( 0.000 0.000 0.000) 0.000 7.928 ( 0.000 0.000 0.000) 0.000 9.126 ( 0.000 0.000 0.000) 0.000 9.137 ( 0.000 0.000 0.000) 0.000 11.381 ( 0.000 0.000 0.000) 0.000 11.495 ( 0.000 0.000 0.000) 0.000 12.470 ( 0.000 0.000 0.000) 0.000 12.470 ( 0.000 0.000 0.000) 0.000 12.500 ( 0.000 0.000 0.000) 0.000 12.500 ( 0.000 0.000 0.000) 0.000 12.579 ( 0.000 0.000 0.000) 0.000 12.580 ( 0.000 0.000 0.000) 0.000 14.079 ( 0.000 0.000 0.000) 0.000 14.079 ( 0.000 0.000 0.000) 0.000 14.086 ( 0.000 0.000 0.000) 0.000 14.086 ( 0.000 0.000 0.000) 0.000 23.694 ( 0.000 0.000 0.000) 0.000 23.696 ( 0.000 0.000 0.000) 0.000 26.253 ( 0.000 0.000 0.000) 0.000 26.253 ( 0.000 0.000 0.000) 0.000 26.418 ( 0.000 0.000 0.000) 0.000 26.418 ( 0.000 0.000 0.000) 0.000 26.690 ( 0.000 0.000 0.000) 0.000 26.690 ( 0.000 0.000 0.000) 0.000 26.881 ( 0.000 0.000 0.000) 0.000 26.881 ( 0.000 0.000 0.000) 0.000 27.972 ( 0.000 0.000 0.000) 0.000 28.141 ( 0.000 0.000 0.000) 0.000 ======================= Grid point 1 (2/44) ======================= q-point: ( 0.14 0.00 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.35e-03 1.35e-03 1.35e-03 1.35e-03 1.35e-03 1.35e-03 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 Number of triplets: 100 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.273 ( 9.134 5.274 9.452) 14.163 0.340 ( 14.504 8.374 9.927) 19.469 0.484 ( 14.999 8.660 17.841) 24.865 0.726 ( 0.670 0.387 5.496) 5.550 0.993 ( -7.057 -4.075 7.365) 10.984 1.232 ( -5.213 -3.010 -0.399) 6.032 1.272 ( -0.838 -0.484 0.616) 1.147 1.410 ( -3.256 -1.880 -4.195) 5.633 1.418 ( -0.583 -0.337 -5.260) 5.303 1.421 ( -1.570 -0.907 -4.526) 4.876 1.491 ( 0.886 0.512 -3.265) 3.422 1.543 ( -0.374 -0.216 0.398) 0.587 1.693 ( 1.711 0.988 -2.216) 2.969 1.747 ( 3.921 2.264 0.160) 4.531 1.764 ( 0.684 0.395 -0.017) 0.790 1.792 ( 2.396 1.384 3.026) 4.101 1.892 ( -1.075 -0.621 -4.197) 4.377 1.919 ( -5.549 -3.204 0.105) 6.408 2.072 ( 7.014 4.050 0.381) 8.108 2.079 ( 2.200 1.270 2.988) 3.922 2.119 ( 3.474 2.006 3.229) 5.150 2.377 ( -1.099 -0.635 -1.780) 2.186 2.777 ( -0.693 -0.400 -0.111) 0.808 2.829 ( -1.188 -0.686 2.728) 3.053 2.840 ( -5.474 -3.161 3.277) 7.120 2.964 ( -1.589 -0.917 -2.687) 3.254 2.989 ( 0.256 0.148 -3.700) 3.712 3.017 ( 0.001 0.001 -0.277) 0.277 3.055 ( -0.598 -0.345 1.026) 1.237 3.121 ( 5.050 2.916 -0.997) 5.916 3.335 ( -1.036 -0.598 -0.688) 1.380 3.343 ( -0.736 -0.425 -0.116) 0.858 3.381 ( -0.724 -0.418 1.114) 1.393 3.445 ( 2.834 1.636 -2.151) 3.916 3.472 ( 5.352 3.090 1.116) 6.280 3.985 ( -18.214 -10.516 8.757) 22.781 5.540 ( -0.046 -0.027 -0.362) 0.366 5.571 ( 2.964 1.711 -2.691) 4.354 5.627 ( -0.375 -0.216 0.106) 0.445 5.627 ( -0.960 -0.554 0.542) 1.233 7.040 ( -0.310 -0.179 -0.589) 0.689 7.049 ( -0.146 -0.084 -0.126) 0.211 7.072 ( 0.642 0.371 -0.281) 0.793 7.076 ( 0.196 0.113 0.694) 0.730 7.908 ( 0.380 0.219 0.191) 0.478 7.930 ( -0.087 -0.050 0.129) 0.164 9.127 ( 0.175 0.101 0.017) 0.203 9.134 ( -0.233 -0.134 -0.253) 0.369 11.393 ( -0.005 -0.003 0.985) 0.985 11.494 ( 0.194 0.112 -0.316) 0.387 12.467 ( -0.363 -0.209 -0.037) 0.421 12.471 ( 0.094 0.054 0.042) 0.117 12.495 ( -0.502 -0.290 -0.121) 0.593 12.501 ( 0.061 0.035 0.028) 0.076 12.580 ( 0.075 0.044 -0.003) 0.087 12.581 ( 0.037 0.022 0.047) 0.064 14.079 ( 0.074 0.043 -0.086) 0.121 14.079 ( 0.029 0.017 0.014) 0.036 14.084 ( -0.331 -0.191 0.016) 0.383 14.088 ( 0.229 0.132 -0.066) 0.273 23.695 ( 0.008 0.005 0.051) 0.052 23.697 ( 0.046 0.027 -0.005) 0.053 26.245 ( 0.854 0.493 -1.064) 1.451 26.398 ( 0.021 0.012 -2.029) 2.030 26.473 ( 1.647 0.951 4.929) 5.284 26.645 ( 22.801 13.164 -12.940) 29.337 26.694 ( 0.465 0.268 0.218) 0.579 26.697 ( 0.985 0.569 0.175) 1.151 26.872 ( 0.170 0.098 -1.218) 1.233 26.970 ( 21.109 12.187 -18.586) 30.652 27.964 ( 0.248 0.143 -1.170) 1.204 28.116 ( -2.462 -1.421 -1.195) 3.084 ======================= Grid point 2 (3/44) ======================= q-point: ( 0.29 0.00 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.35e-03 1.35e-03 1.35e-03 1.35e-03 1.35e-03 1.35e-03 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 Number of triplets: 100 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.512 ( 8.045 4.645 7.349) 11.845 0.654 ( 12.591 7.269 8.460) 16.821 0.824 ( -1.068 -0.617 5.546) 5.681 0.875 ( 7.925 4.575 9.950) 13.518 1.091 ( 0.433 0.250 12.954) 12.964 1.172 ( -4.344 -2.508 0.894) 5.095 1.275 ( -1.211 -0.699 1.202) 1.843 1.292 ( -2.560 -1.478 -4.153) 5.097 1.311 ( -1.233 -0.712 -6.036) 6.202 1.339 ( 0.941 0.543 -5.999) 6.096 1.424 ( 0.669 0.386 -6.055) 6.104 1.540 ( -3.712 -2.143 2.940) 5.198 1.666 ( 1.212 0.700 -2.866) 3.189 1.728 ( 0.144 0.083 -4.172) 4.175 1.787 ( -1.146 -0.661 -5.697) 5.849 1.790 ( 2.386 1.377 -0.068) 2.756 1.852 ( -7.525 -4.344 2.803) 9.130 1.885 ( 1.820 1.051 0.770) 2.238 2.136 ( 1.101 0.636 3.575) 3.795 2.218 ( 8.695 5.020 2.962) 10.468 2.220 ( 4.196 2.422 2.809) 5.600 2.339 ( -0.117 -0.068 -1.106) 1.114 2.748 ( -2.591 -1.496 -1.339) 3.278 2.799 ( -3.050 -1.761 -1.639) 3.885 2.868 ( -0.929 -0.536 3.049) 3.232 2.914 ( -0.477 -0.276 -1.430) 1.532 2.953 ( 1.360 0.785 -1.879) 2.449 3.004 ( -0.878 -0.507 -0.644) 1.201 3.061 ( -0.437 -0.252 0.796) 0.942 3.145 ( 2.591 1.496 -1.862) 3.524 3.312 ( -0.341 -0.197 -0.940) 1.019 3.328 ( -1.586 -0.916 -0.052) 1.832 3.395 ( -0.366 -0.212 1.295) 1.362 3.439 ( 1.076 0.621 -1.509) 1.955 3.569 ( 6.626 3.826 1.598) 7.817 3.886 ( -13.244 -7.647 2.968) 15.579 5.535 ( 0.193 0.111 -0.301) 0.375 5.561 ( 1.343 0.775 -1.732) 2.325 5.622 ( -1.322 -0.763 0.642) 1.656 5.623 ( -0.497 -0.287 0.066) 0.578 7.031 ( 0.261 0.150 -0.450) 0.541 7.044 ( -0.547 -0.316 0.087) 0.638 7.076 ( 0.605 0.350 -0.203) 0.728 7.085 ( -0.361 -0.209 0.590) 0.722 7.917 ( 0.503 0.290 0.234) 0.626 7.931 ( -0.106 -0.061 0.100) 0.158 9.127 ( -0.151 -0.087 -0.209) 0.272 9.129 ( 0.114 0.066 -0.062) 0.145 11.415 ( 0.299 0.173 1.464) 1.504 11.487 ( 0.147 0.085 -0.790) 0.808 12.462 ( -0.385 -0.222 0.090) 0.454 12.472 ( 0.172 0.099 -0.255) 0.323 12.488 ( -0.631 -0.365 0.206) 0.758 12.500 ( -0.031 -0.018 -0.139) 0.144 12.581 ( 0.118 0.068 -0.004) 0.136 12.582 ( 0.021 0.012 0.059) 0.064 14.078 ( 0.139 0.081 -0.191) 0.250 14.080 ( -0.436 -0.252 0.082) 0.510 14.081 ( 0.061 0.035 0.108) 0.129 14.090 ( 0.159 0.092 -0.088) 0.203 23.696 ( -0.003 -0.002 0.068) 0.068 23.697 ( 0.048 0.028 -0.020) 0.059 26.251 ( 2.358 1.361 -0.529) 2.773 26.363 ( -1.331 -0.768 -1.384) 2.068 26.591 ( 0.388 0.224 7.699) 7.712 26.705 ( 4.015 2.318 -0.801) 4.705 26.719 ( 2.387 1.378 0.011) 2.756 26.721 ( 4.608 2.661 0.044) 5.321 26.846 ( -0.155 -0.090 -2.099) 2.107 26.910 ( 10.099 5.831 -12.240) 16.906 27.946 ( 1.056 0.610 -1.741) 2.125 28.052 ( -4.086 -2.359 -1.538) 4.963 ======================= Grid point 3 (4/44) ======================= q-point: ( 0.43 0.00 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.35e-03 1.35e-03 1.35e-03 1.35e-03 1.35e-03 1.35e-03 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 Number of triplets: 100 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.696 ( 6.832 3.944 4.514) 9.089 0.809 ( -3.684 -2.127 -0.379) 4.270 0.920 ( 6.986 4.034 5.467) 9.745 0.996 ( -1.155 -0.667 3.017) 3.299 1.163 ( -1.167 -0.674 1.682) 2.155 1.199 ( -0.312 -0.180 -4.289) 4.304 1.254 ( -0.268 -0.155 1.007) 1.054 1.254 ( -6.070 -3.504 3.326) 7.758 1.260 ( 2.204 1.273 -4.420) 5.100 1.318 ( 1.068 0.617 -5.760) 5.890 1.415 ( 6.998 4.041 11.326) 13.914 1.560 ( -2.891 -1.669 4.679) 5.748 1.622 ( 0.625 0.361 -4.641) 4.697 1.627 ( -2.775 -1.602 -6.694) 7.421 1.723 ( 4.242 2.449 -2.401) 5.455 1.789 ( -6.976 -4.028 0.010) 8.056 1.827 ( 3.214 1.856 0.026) 3.712 1.871 ( -2.841 -1.640 -0.831) 3.384 2.203 ( 1.401 0.809 2.743) 3.185 2.251 ( -0.719 -0.415 -1.224) 1.479 2.350 ( 5.928 3.423 1.478) 7.003 2.372 ( 1.468 0.847 2.009) 2.629 2.695 ( -1.070 -0.618 -0.911) 1.535 2.724 ( -3.444 -1.988 -2.005) 4.454 2.898 ( -0.475 -0.274 1.554) 1.648 2.905 ( 0.383 0.221 -0.232) 0.499 2.955 ( 2.196 1.268 -0.701) 2.631 2.978 ( -1.821 -1.051 -0.395) 2.140 3.080 ( 0.584 0.337 1.640) 1.774 3.122 ( 0.164 0.095 -2.809) 2.815 3.301 ( 1.070 0.618 -0.907) 1.533 3.308 ( -2.104 -1.215 0.623) 2.508 3.411 ( -0.470 -0.271 1.332) 1.439 3.426 ( 0.583 0.337 -1.344) 1.503 3.673 ( 7.499 4.329 0.791) 8.695 3.776 ( -9.772 -5.642 0.748) 11.308 5.537 ( 0.339 0.196 0.214) 0.446 5.548 ( 0.217 0.126 -0.984) 1.015 5.618 ( -0.732 -0.423 0.401) 0.935 5.618 ( -0.110 -0.064 -0.107) 0.167 7.031 ( 0.871 0.503 -0.345) 1.064 7.038 ( -0.989 -0.571 0.281) 1.176 7.081 ( 0.922 0.532 -0.346) 1.119 7.086 ( -0.861 -0.497 0.449) 1.091 7.926 ( 0.390 0.225 0.128) 0.468 7.930 ( -0.222 -0.128 0.013) 0.257 9.125 ( 0.073 0.042 0.025) 0.087 9.128 ( -0.076 -0.044 -0.136) 0.162 11.444 ( 0.322 0.186 1.607) 1.650 11.471 ( -0.110 -0.063 -1.320) 1.326 12.462 ( -0.209 -0.121 0.282) 0.372 12.466 ( 0.049 0.028 -0.452) 0.456 12.489 ( -0.196 -0.113 0.501) 0.550 12.496 ( -0.028 -0.016 -0.372) 0.373 12.582 ( 0.105 0.061 -0.014) 0.122 12.583 ( -0.044 -0.026 0.038) 0.064 14.077 ( -0.164 -0.095 0.037) 0.193 14.077 ( 0.016 0.009 -0.090) 0.092 14.085 ( 0.105 0.060 0.192) 0.227 14.089 ( 0.007 0.004 -0.173) 0.174 23.697 ( -0.028 -0.016 0.056) 0.064 23.697 ( 0.039 0.023 -0.036) 0.058 26.281 ( 3.054 1.763 0.112) 3.528 26.322 ( -2.591 -1.496 -0.678) 3.067 26.712 ( -3.517 -2.031 9.145) 10.006 26.742 ( 2.767 1.598 0.231) 3.204 26.750 ( 3.432 1.982 -0.776) 4.038 26.761 ( -0.891 -0.515 1.519) 1.835 26.805 ( -0.779 -0.450 -1.901) 2.104 26.828 ( 5.928 3.423 -9.628) 11.814 27.944 ( 2.696 1.557 -1.028) 3.279 27.982 ( -4.155 -2.399 -0.576) 4.833 ======================= Grid point 8 (5/44) ======================= q-point: ( 0.14 0.14 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.35e-03 1.35e-03 1.35e-03 1.35e-03 1.35e-03 1.35e-03 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 Number of triplets: 100 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.437 ( 0.000 6.188 10.557) 12.237 0.495 ( 0.000 8.051 11.232) 13.819 0.785 ( 0.000 9.431 16.322) 18.851 0.834 ( 0.000 -1.961 7.778) 8.022 1.112 ( 0.000 -4.748 8.660) 9.876 1.234 ( -0.000 -5.463 0.705) 5.508 1.269 ( -0.000 -4.251 -0.804) 4.326 1.324 ( -0.000 0.877 -4.635) 4.717 1.332 ( -0.000 1.294 -6.022) 6.160 1.339 ( -0.000 -0.836 -6.747) 6.798 1.410 ( -0.000 1.322 -4.342) 4.538 1.591 ( 0.000 1.373 2.412) 2.776 1.656 ( -0.000 -2.010 -2.191) 2.973 1.726 ( -0.000 3.403 -2.691) 4.338 1.770 ( 0.000 -1.268 1.567) 2.016 1.800 ( -0.000 -2.492 -5.965) 6.464 1.846 ( 0.000 5.209 2.583) 5.814 1.991 ( 0.000 0.172 2.088) 2.095 2.056 ( 0.000 2.522 2.983) 3.906 2.130 ( 0.000 -0.141 3.685) 3.688 2.167 ( 0.000 3.494 2.504) 4.299 2.342 ( -0.000 0.527 -2.570) 2.623 2.777 ( -0.000 -1.037 -0.080) 1.040 2.823 ( -0.000 -0.712 -1.034) 1.255 2.910 ( 0.000 -4.497 2.061) 4.947 2.929 ( -0.000 -0.718 -2.647) 2.742 2.929 ( -0.000 -0.265 -1.304) 1.330 3.008 ( -0.000 -1.031 -0.614) 1.200 3.032 ( -0.000 -1.297 -0.791) 1.519 3.115 ( 0.000 6.770 -1.594) 6.956 3.328 ( -0.000 0.267 -1.176) 1.206 3.341 ( -0.000 -0.061 -0.321) 0.327 3.389 ( -0.000 -3.433 0.922) 3.555 3.442 ( 0.000 0.206 0.400) 0.450 3.490 ( 0.000 6.338 1.578) 6.532 4.043 ( -0.000 -10.600 -0.601) 10.617 5.532 ( -0.000 0.317 -0.491) 0.585 5.537 ( -0.000 1.037 -1.366) 1.715 5.626 ( -0.000 -1.727 0.388) 1.770 5.641 ( 0.000 0.026 0.497) 0.497 7.030 ( -0.000 -0.517 -0.478) 0.704 7.042 ( -0.000 0.646 -0.477) 0.803 7.076 ( 0.000 -0.656 0.724) 0.977 7.088 ( 0.000 0.397 0.470) 0.615 7.913 ( 0.000 0.368 0.348) 0.507 7.933 ( 0.000 0.020 0.130) 0.132 9.128 ( 0.000 0.141 0.034) 0.145 9.131 ( -0.000 -0.588 -0.086) 0.594 11.412 ( 0.000 0.158 1.437) 1.446 11.486 ( -0.000 0.207 -0.682) 0.713 12.467 ( -0.000 -0.149 -0.089) 0.173 12.469 ( -0.000 -0.076 -0.143) 0.162 12.495 ( -0.000 -0.462 -0.037) 0.464 12.499 ( -0.000 -0.130 -0.052) 0.140 12.580 ( 0.000 0.068 0.021) 0.071 12.582 ( 0.000 0.048 0.083) 0.096 14.076 ( -0.000 -0.178 -0.144) 0.229 14.080 ( 0.000 0.279 0.017) 0.279 14.084 ( -0.000 -0.327 0.002) 0.327 14.087 ( 0.000 0.203 -0.026) 0.204 23.696 ( 0.000 0.011 0.089) 0.090 23.697 ( 0.000 0.060 -0.001) 0.060 26.238 ( -0.000 2.413 -0.909) 2.579 26.335 ( -0.000 17.284 -6.709) 18.541 26.540 ( 0.000 -1.133 6.227) 6.329 26.598 ( 0.000 5.780 5.968) 8.308 26.702 ( 0.000 0.525 0.904) 1.046 26.703 ( 0.000 0.612 1.062) 1.225 26.841 ( -0.000 -0.217 -2.008) 2.019 26.857 ( -0.000 3.011 -3.467) 4.592 27.937 ( -0.000 0.067 -1.977) 1.978 28.091 ( -0.000 -2.670 -1.827) 3.235 ======================= Grid point 9 (6/44) ======================= q-point: ( 0.29 0.14 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.35e-03 1.35e-03 1.35e-03 1.35e-03 1.35e-03 1.35e-03 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 Number of triplets: 172 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.622 ( 0.841 4.818 8.065) 9.432 0.729 ( 7.375 4.581 8.011) 11.813 0.917 ( -2.601 -5.627 5.370) 8.201 0.996 ( 0.694 1.142 5.703) 5.858 1.157 ( 0.832 -7.682 -1.118) 7.807 1.184 ( 0.821 -2.812 -5.456) 6.193 1.243 ( -0.465 2.278 -5.397) 5.876 1.274 ( -0.901 -0.898 1.801) 2.205 1.291 ( 0.640 0.444 -3.477) 3.563 1.345 ( -0.539 5.334 13.294) 14.335 1.375 ( -1.975 0.900 2.090) 3.013 1.608 ( 0.570 0.549 -3.157) 3.255 1.624 ( -3.098 0.657 2.763) 4.202 1.661 ( 0.215 -1.757 -6.353) 6.595 1.699 ( -1.518 2.562 -4.352) 5.273 1.789 ( 0.574 -1.198 1.165) 1.767 1.888 ( -1.640 2.674 -0.951) 3.278 1.968 ( -8.978 -1.166 2.941) 9.519 2.155 ( 5.698 0.128 1.558) 5.909 2.213 ( 5.047 2.802 2.517) 6.298 2.238 ( 2.637 3.805 2.357) 5.195 2.322 ( 2.016 2.803 -0.900) 3.568 2.747 ( -3.293 -2.219 -0.872) 4.066 2.782 ( -2.006 -2.496 -1.644) 3.600 2.890 ( 0.662 -0.548 -1.155) 1.440 2.913 ( 2.303 0.935 -1.105) 2.720 2.926 ( -2.853 -1.221 1.743) 3.559 2.995 ( 0.563 -1.677 -0.372) 1.807 3.033 ( 3.545 -0.856 -0.572) 3.691 3.109 ( 0.227 3.568 -2.606) 4.424 3.304 ( -0.978 1.435 -1.476) 2.279 3.335 ( -0.430 -0.757 0.038) 0.871 3.389 ( 1.976 -2.628 -0.196) 3.294 3.436 ( -1.621 0.027 0.112) 1.625 3.568 ( 3.829 5.242 1.350) 6.630 3.940 ( -6.224 -7.548 -1.755) 9.940 5.522 ( 0.784 0.163 -1.082) 1.346 5.533 ( 0.732 0.871 -0.512) 1.247 5.622 ( -0.161 -2.065 0.423) 2.114 5.642 ( -1.037 -0.383 0.409) 1.179 7.022 ( 0.158 -0.040 -0.346) 0.383 7.042 ( 0.474 0.511 -0.276) 0.750 7.080 ( -0.746 -0.460 0.486) 1.002 7.095 ( -0.011 -0.386 0.389) 0.548 7.921 ( 0.133 0.333 0.345) 0.498 7.934 ( -0.165 0.043 0.129) 0.214 9.127 ( -0.199 -0.244 0.034) 0.317 9.129 ( -0.034 0.062 0.007) 0.071 11.440 ( 0.116 0.339 1.689) 1.727 11.472 ( -0.059 0.171 -1.142) 1.156 12.464 ( -0.017 -0.099 -0.208) 0.231 12.465 ( 0.023 -0.011 -0.293) 0.294 12.493 ( -0.116 -0.497 0.216) 0.554 12.496 ( -0.027 -0.312 -0.236) 0.393 12.581 ( 0.028 0.108 0.025) 0.114 12.584 ( -0.026 0.048 0.087) 0.102 14.073 ( 0.140 -0.227 -0.229) 0.351 14.082 ( -0.138 -0.376 0.027) 0.402 14.083 ( 0.056 0.336 0.103) 0.355 14.088 ( 0.016 0.193 -0.069) 0.206 23.697 ( -0.007 0.063 -0.005) 0.064 23.697 ( -0.035 0.005 0.093) 0.099 26.244 ( 0.564 4.359 -0.586) 4.434 26.333 ( 1.631 9.035 -4.116) 10.061 26.638 ( 4.803 -0.030 1.390) 5.001 26.695 ( 1.807 1.235 1.555) 2.685 26.737 ( 0.430 -0.569 3.522) 3.594 26.774 ( -1.245 1.382 8.381) 8.585 26.809 ( -0.937 -0.134 -1.497) 1.771 26.817 ( -0.134 0.488 -1.895) 1.962 27.909 ( 1.032 0.438 -1.977) 2.273 28.039 ( -1.776 -3.211 -1.351) 3.910 ======================= Grid point 10 (7/44) ======================= q-point: (-0.57 0.14 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.35e-03 1.35e-03 1.35e-03 1.35e-03 1.35e-03 1.35e-03 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 Number of triplets: 172 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.753 ( 1.041 2.783 4.424) 5.329 0.821 ( -4.500 -3.807 -1.355) 6.048 0.944 ( 2.470 -3.134 2.024) 4.475 1.012 ( -1.336 -5.271 -0.166) 5.440 1.100 ( 2.233 -2.708 -4.957) 6.074 1.151 ( 5.048 -4.515 -0.016) 6.772 1.197 ( -0.211 5.065 -0.353) 5.081 1.247 ( 0.160 2.417 -2.103) 3.208 1.337 ( -1.168 -1.238 6.468) 6.688 1.359 ( -5.006 -1.973 2.464) 5.918 1.523 ( 0.768 -0.804 -5.391) 5.504 1.570 ( -7.377 2.196 -5.195) 9.286 1.599 ( 0.345 3.797 7.036) 8.002 1.637 ( -0.399 1.270 4.234) 4.438 1.690 ( 2.449 6.552 0.951) 7.059 1.798 ( -1.814 -2.248 0.632) 2.957 1.848 ( -2.088 1.916 0.125) 2.837 1.925 ( -7.493 -1.644 1.884) 7.900 2.200 ( 3.322 -0.981 -1.664) 3.842 2.230 ( -0.476 1.125 -0.501) 1.320 2.333 ( 4.632 3.751 0.311) 5.969 2.388 ( 2.460 1.684 1.470) 3.324 2.699 ( -1.637 -0.698 0.304) 1.806 2.723 ( -3.197 -1.983 -0.596) 3.809 2.884 ( 1.651 -0.877 -0.913) 2.080 2.906 ( 0.126 -0.830 -0.664) 1.070 2.943 ( 1.484 0.969 0.703) 1.907 2.986 ( -0.911 -1.244 0.286) 1.569 3.064 ( 3.318 0.011 -0.815) 3.417 3.087 ( 1.934 0.685 -0.767) 2.190 3.285 ( 0.169 2.193 -1.385) 2.599 3.326 ( -0.941 -1.077 0.215) 1.447 3.386 ( 2.260 -0.618 -1.431) 2.745 3.428 ( -0.167 -1.061 0.440) 1.161 3.642 ( 4.728 4.281 -0.212) 6.381 3.815 ( -7.209 -4.964 -1.924) 8.962 5.518 ( 1.968 -0.416 -0.912) 2.209 5.540 ( 0.470 1.334 0.060) 1.416 5.616 ( -0.103 -1.565 0.298) 1.596 5.634 ( -1.416 -0.676 0.383) 1.615 7.022 ( 0.621 0.372 -0.292) 0.780 7.044 ( 0.024 0.017 0.035) 0.046 7.076 ( -0.412 -0.178 -0.037) 0.450 7.096 ( -0.460 -0.606 0.443) 0.881 7.928 ( 0.057 0.201 0.204) 0.292 7.934 ( -0.412 -0.012 0.068) 0.418 9.127 ( -0.068 0.147 0.201) 0.258 9.128 ( -0.218 -0.030 0.086) 0.236 11.450 ( -0.300 0.040 -1.475) 1.505 11.469 ( 0.062 0.343 1.531) 1.570 12.457 ( 0.212 0.025 -0.496) 0.540 12.465 ( 0.172 0.094 0.085) 0.214 12.488 ( -0.088 -0.389 -0.422) 0.581 12.495 ( 0.089 -0.373 0.281) 0.476 12.582 ( 0.016 0.108 0.014) 0.110 12.584 ( -0.108 0.019 0.069) 0.129 14.070 ( 0.328 -0.151 -0.257) 0.443 14.079 ( -0.055 -0.434 0.079) 0.445 14.087 ( -0.090 0.215 -0.101) 0.254 14.088 ( 0.008 0.301 0.157) 0.339 23.697 ( -0.032 0.047 -0.017) 0.059 23.698 ( -0.078 -0.006 0.069) 0.104 26.274 ( 1.986 5.325 -0.309) 5.691 26.320 ( -0.554 4.422 -2.377) 5.051 26.646 ( 2.903 0.183 -4.329) 5.216 26.724 ( 1.843 0.644 -0.145) 1.958 26.771 ( -0.703 -0.362 -1.347) 1.562 26.780 ( 0.678 0.822 0.878) 1.380 26.825 ( -3.128 -2.571 4.042) 5.721 26.928 ( -3.450 -1.994 12.903) 13.504 27.909 ( 3.341 1.356 -0.686) 3.670 27.993 ( -2.315 -2.755 0.058) 3.598 ======================= Grid point 11 (8/44) ======================= q-point: (-0.43 0.14 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.35e-03 1.35e-03 1.35e-03 1.35e-03 1.35e-03 1.35e-03 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 Number of triplets: 172 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.674 ( -8.597 -3.559 -5.756) 10.941 0.800 ( -0.813 -0.486 -0.617) 1.130 0.839 ( -4.909 -8.764 -5.922) 11.661 0.955 ( -2.397 0.889 -4.026) 4.769 1.089 ( 4.947 -6.196 0.434) 7.941 1.155 ( 1.157 -1.656 -3.435) 3.985 1.245 ( 0.176 3.057 0.012) 3.062 1.261 ( -0.208 5.421 0.621) 5.460 1.335 ( -4.012 -4.160 1.163) 5.895 1.395 ( -4.001 1.219 3.574) 5.502 1.425 ( -2.101 -2.612 0.117) 3.354 1.508 ( -0.998 4.334 1.923) 4.845 1.650 ( 3.048 -1.231 1.326) 3.544 1.743 ( -1.056 3.254 5.352) 6.352 1.768 ( 1.655 6.474 0.043) 6.682 1.789 ( -2.433 0.471 3.229) 4.070 1.865 ( -4.778 -2.627 1.803) 5.743 1.902 ( -1.279 2.390 1.245) 2.983 2.146 ( -0.002 -0.684 -4.609) 4.659 2.243 ( 1.558 -0.259 -1.104) 1.927 2.326 ( -1.861 -3.657 -2.661) 4.891 2.371 ( -4.200 0.352 -1.483) 4.468 2.715 ( 0.277 0.263 1.836) 1.875 2.739 ( 2.974 1.700 1.887) 3.911 2.874 ( -0.321 0.173 -0.974) 1.040 2.901 ( 1.031 -1.087 0.374) 1.544 2.972 ( 1.911 0.094 0.243) 1.928 2.977 ( -0.627 -1.074 0.725) 1.439 3.045 ( 0.758 -0.404 -1.719) 1.922 3.135 ( 3.742 0.783 -0.061) 3.824 3.292 ( 1.579 0.856 0.273) 1.816 3.322 ( -0.032 0.513 0.316) 0.604 3.380 ( 1.378 0.145 -1.190) 1.826 3.439 ( 1.598 -1.180 1.178) 2.309 3.689 ( 6.719 4.036 -2.912) 8.361 3.700 ( -7.257 -2.935 -1.771) 8.025 5.523 ( 2.000 -0.496 -0.504) 2.121 5.557 ( 0.848 0.847 0.604) 1.342 5.613 ( -0.085 -0.793 0.069) 0.801 5.626 ( -0.963 -0.345 0.476) 1.128 7.026 ( 0.927 0.097 -0.318) 0.985 7.043 ( -0.660 -0.056 0.307) 0.730 7.072 ( 0.499 -0.302 -0.407) 0.711 7.096 ( -0.881 -0.054 0.507) 1.018 7.929 ( -0.685 -0.097 -0.029) 0.692 7.931 ( -0.046 0.109 0.050) 0.128 9.129 ( -0.283 -0.071 0.388) 0.486 9.132 ( -0.146 0.232 0.220) 0.351 11.423 ( -0.496 -0.064 -1.408) 1.494 11.491 ( -0.205 0.187 1.030) 1.066 12.454 ( 0.470 0.149 -0.316) 0.586 12.471 ( 0.435 0.197 0.281) 0.554 12.479 ( 0.063 -0.271 -0.489) 0.562 12.498 ( 0.204 -0.273 0.134) 0.366 12.583 ( -0.038 0.067 -0.010) 0.077 12.584 ( -0.189 -0.012 0.055) 0.198 14.070 ( 0.571 -0.015 -0.179) 0.598 14.079 ( 0.065 -0.369 0.047) 0.378 14.085 ( -0.251 0.182 -0.051) 0.314 14.092 ( -0.089 0.174 0.131) 0.235 23.696 ( -0.046 0.023 -0.029) 0.059 23.698 ( -0.094 0.002 0.043) 0.103 26.296 ( -1.841 1.923 -1.117) 2.887 26.320 ( 2.430 5.277 -0.084) 5.810 26.582 ( 0.847 -0.783 -5.007) 5.138 26.727 ( -0.279 -0.296 -0.788) 0.887 26.747 ( 0.184 -0.382 -0.430) 0.604 26.788 ( -4.042 -1.445 0.832) 4.373 26.844 ( -1.027 -0.910 2.896) 3.205 27.098 ( -6.296 -3.339 15.846) 17.375 27.960 ( 5.288 1.806 0.822) 5.648 27.974 ( -1.745 -1.597 1.266) 2.683 ======================= Grid point 12 (9/44) ======================= q-point: (-0.29 0.14 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.35e-03 1.35e-03 1.35e-03 1.35e-03 1.35e-03 1.35e-03 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 Number of triplets: 172 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.456 ( -10.015 -2.660 -8.619) 13.478 0.606 ( -13.398 -8.216 -5.188) 16.550 0.749 ( -2.145 -1.532 -3.294) 4.218 0.866 ( -13.828 -0.482 -2.973) 14.152 0.945 ( -8.158 -0.340 -7.925) 11.379 1.126 ( 5.506 -0.534 0.259) 5.538 1.230 ( 1.899 -0.716 -0.820) 2.189 1.316 ( 5.372 2.649 0.402) 6.003 1.395 ( 1.733 0.685 3.697) 4.140 1.435 ( -1.635 0.917 3.874) 4.304 1.476 ( 1.717 -3.167 5.036) 6.192 1.558 ( -0.521 4.458 1.516) 4.737 1.696 ( 2.336 -1.642 2.172) 3.588 1.777 ( 0.137 0.883 -0.480) 1.014 1.814 ( -4.117 -2.251 0.334) 4.704 1.828 ( -3.095 5.819 0.898) 6.652 1.860 ( 0.091 -0.483 4.490) 4.516 1.905 ( -1.933 3.704 1.076) 4.314 2.069 ( 0.634 -0.200 -4.568) 4.616 2.161 ( -2.600 -6.701 -4.852) 8.672 2.233 ( -6.525 -2.218 -1.662) 7.089 2.348 ( 1.182 1.073 0.284) 1.621 2.753 ( 1.762 0.281 0.438) 1.837 2.774 ( 1.436 0.907 -1.548) 2.298 2.859 ( -2.183 0.440 0.494) 2.281 2.932 ( 1.852 0.187 1.963) 2.705 2.983 ( 0.634 -1.070 1.792) 2.182 3.000 ( 2.670 -0.749 0.212) 2.781 3.027 ( 0.836 -0.005 -1.308) 1.552 3.137 ( 2.008 1.087 -2.968) 3.745 3.314 ( 1.143 -0.392 0.702) 1.397 3.337 ( 0.650 0.409 0.316) 0.830 3.373 ( 0.384 -0.127 -0.698) 0.807 3.492 ( -0.411 -0.519 4.889) 4.933 3.598 ( -7.674 -1.481 -1.148) 7.900 3.712 ( 11.002 4.045 -6.907) 13.605 5.531 ( 1.308 -0.217 -0.101) 1.329 5.582 ( 1.580 -0.156 0.799) 1.778 5.609 ( -0.050 -0.460 0.082) 0.470 5.629 ( -0.478 0.513 0.434) 0.825 7.029 ( 0.997 -0.445 -0.133) 1.100 7.045 ( -0.345 0.583 0.247) 0.721 7.067 ( 0.567 -0.740 -0.391) 1.011 7.096 ( -1.088 0.401 0.441) 1.241 7.920 ( -0.859 -0.119 -0.080) 0.871 7.930 ( -0.089 0.064 -0.031) 0.114 9.133 ( -0.334 0.075 0.084) 0.353 9.135 ( -0.285 -0.034 0.666) 0.725 11.398 ( -0.537 -0.076 -0.898) 1.049 11.500 ( -0.452 0.022 0.442) 0.633 12.457 ( 0.664 0.208 -0.083) 0.701 12.471 ( 0.030 -0.269 -0.236) 0.359 12.483 ( 0.766 0.371 0.232) 0.882 12.499 ( 0.196 -0.215 -0.055) 0.296 12.582 ( -0.089 0.017 -0.022) 0.093 12.583 ( -0.225 -0.024 0.047) 0.231 14.074 ( 0.720 0.064 -0.063) 0.725 14.078 ( 0.098 -0.174 0.003) 0.200 14.083 ( -0.258 0.088 0.019) 0.273 14.092 ( -0.221 0.032 0.045) 0.228 23.695 ( -0.053 0.006 -0.028) 0.060 23.698 ( -0.101 0.003 0.021) 0.103 26.275 ( -1.911 0.691 -0.093) 2.034 26.367 ( 2.282 3.991 0.159) 4.601 26.502 ( -1.255 -1.575 -3.697) 4.210 26.708 ( -0.991 -0.273 -0.346) 1.084 26.742 ( -4.090 -1.418 0.137) 4.331 26.748 ( -0.263 -0.644 0.451) 0.829 26.875 ( -0.274 -0.032 1.494) 1.519 27.304 ( -7.223 -2.529 20.108) 21.515 27.977 ( -1.206 -0.668 1.346) 1.926 28.037 ( 5.686 1.358 1.038) 5.937 ======================= Grid point 13 (10/44) ======================= q-point: (-0.14 0.14 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.35e-03 1.35e-03 1.35e-03 1.35e-03 1.35e-03 1.35e-03 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 Number of triplets: 100 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.242 ( -12.975 0.000 0.000) 12.975 0.382 ( -19.427 0.000 0.000) 19.427 0.576 ( -30.967 0.000 0.000) 30.967 0.692 ( -2.149 0.000 0.000) 2.149 0.882 ( 0.508 -0.000 -0.000) 0.508 1.193 ( 7.387 -0.000 -0.000) 7.387 1.240 ( 2.592 -0.000 -0.000) 2.592 1.386 ( 7.364 -0.000 -0.000) 7.364 1.443 ( 1.941 -0.000 -0.000) 1.941 1.470 ( -0.066 0.000 0.000) 0.066 1.522 ( -0.763 0.000 0.000) 0.763 1.581 ( -1.543 0.000 0.000) 1.543 1.737 ( 1.366 -0.000 -0.000) 1.366 1.766 ( -3.941 0.000 0.000) 3.941 1.766 ( -1.321 0.000 0.000) 1.321 1.779 ( -4.824 0.000 0.000) 4.824 1.930 ( 0.149 -0.000 -0.000) 0.149 1.931 ( 0.700 -0.000 -0.000) 0.700 2.035 ( 0.803 -0.000 -0.000) 0.803 2.066 ( -0.181 0.000 0.000) 0.181 2.154 ( -6.021 0.000 0.000) 6.021 2.376 ( 2.455 -0.000 -0.000) 2.455 2.733 ( -1.655 0.000 0.000) 1.655 2.774 ( 0.582 -0.000 -0.000) 0.582 2.846 ( -1.782 0.000 0.000) 1.782 2.978 ( 2.554 -0.000 -0.000) 2.554 3.017 ( 0.772 -0.000 -0.000) 0.772 3.018 ( 2.460 -0.000 -0.000) 2.460 3.024 ( 1.221 -0.000 -0.000) 1.221 3.117 ( 1.156 -0.000 -0.000) 1.156 3.331 ( 1.340 -0.000 -0.000) 1.340 3.346 ( 0.549 -0.000 -0.000) 0.549 3.368 ( 0.139 -0.000 -0.000) 0.139 3.514 ( -7.272 0.000 0.000) 7.272 3.540 ( -3.784 0.000 0.000) 3.784 3.724 ( 9.401 -0.000 -0.000) 9.401 5.539 ( 0.632 -0.000 -0.000) 0.632 5.606 ( 2.121 -0.000 -0.000) 2.121 5.610 ( 0.113 -0.000 -0.000) 0.113 5.632 ( -0.364 0.000 0.000) 0.364 7.037 ( 1.177 -0.000 -0.000) 1.177 7.048 ( 0.024 -0.000 -0.000) 0.024 7.064 ( 0.225 -0.000 -0.000) 0.225 7.092 ( -1.013 0.000 0.000) 1.013 7.911 ( -0.755 0.000 0.000) 0.755 7.929 ( -0.095 0.000 0.000) 0.095 9.130 ( -0.381 0.000 0.000) 0.381 9.140 ( -0.237 0.000 0.000) 0.237 11.386 ( -0.483 0.000 0.000) 0.483 11.499 ( -0.436 0.000 0.000) 0.436 12.464 ( 0.623 -0.000 -0.000) 0.623 12.469 ( 0.079 -0.000 -0.000) 0.079 12.494 ( 0.642 -0.000 -0.000) 0.642 12.499 ( 0.122 -0.000 -0.000) 0.122 12.581 ( -0.087 0.000 0.000) 0.087 12.581 ( -0.192 0.000 0.000) 0.192 14.079 ( 0.072 -0.000 -0.000) 0.072 14.080 ( 0.630 -0.000 -0.000) 0.630 14.081 ( -0.207 0.000 0.000) 0.207 14.091 ( -0.197 0.000 0.000) 0.197 23.695 ( -0.045 0.000 0.000) 0.045 23.697 ( -0.096 0.000 0.000) 0.096 26.265 ( -1.208 0.000 0.000) 1.208 26.401 ( 1.776 -0.000 -0.000) 1.776 26.443 ( -2.363 0.000 0.000) 2.363 26.697 ( -0.734 0.000 0.000) 0.734 26.708 ( -2.364 0.000 0.000) 2.364 26.757 ( 0.656 -0.000 -0.000) 0.656 26.884 ( -0.322 0.000 0.000) 0.322 27.529 ( 2.671 -0.000 -0.000) 2.671 27.980 ( -0.830 0.000 0.000) 0.830 28.097 ( 4.539 -0.000 -0.000) 4.539 ======================= Grid point 16 (11/44) ======================= q-point: ( 0.29 0.29 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.35e-03 1.35e-03 1.35e-03 1.35e-03 1.35e-03 1.35e-03 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 Number of triplets: 100 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.768 ( 0.000 2.087 6.576) 6.900 0.802 ( 0.000 -0.068 2.904) 2.905 0.969 ( 0.000 -9.508 4.127) 10.365 1.012 ( -0.000 -6.019 -0.525) 6.042 1.082 ( -0.000 -2.228 -3.766) 4.375 1.092 ( -0.000 -0.583 -4.458) 4.496 1.207 ( 0.000 4.887 -0.509) 4.913 1.244 ( -0.000 0.986 -1.561) 1.846 1.346 ( 0.000 -1.967 6.076) 6.386 1.407 ( 0.000 -3.471 1.403) 3.744 1.525 ( -0.000 -4.027 -4.620) 6.129 1.583 ( -0.000 2.960 -1.366) 3.260 1.608 ( 0.000 7.546 9.932) 12.474 1.670 ( -0.000 4.432 -2.116) 4.911 1.684 ( 0.000 3.800 1.920) 4.257 1.807 ( 0.000 -0.890 2.276) 2.444 1.892 ( -0.000 1.331 -1.470) 1.983 2.056 ( 0.000 -0.860 0.830) 1.195 2.112 ( -0.000 -2.272 0.012) 2.272 2.250 ( 0.000 3.998 1.489) 4.267 2.298 ( -0.000 3.258 -1.697) 3.674 2.308 ( 0.000 6.144 4.175) 7.428 2.748 ( -0.000 -2.151 -0.066) 2.152 2.756 ( -0.000 -3.205 -0.545) 3.251 2.856 ( -0.000 -1.455 -1.579) 2.148 2.893 ( -0.000 1.205 -0.763) 1.426 2.951 ( -0.000 -1.907 -1.208) 2.257 2.971 ( 0.000 -0.663 1.290) 1.450 3.018 ( 0.000 -0.092 0.390) 0.401 3.076 ( -0.000 1.450 -2.953) 3.290 3.290 ( -0.000 2.465 -2.082) 3.227 3.331 ( -0.000 -1.497 0.044) 1.497 3.357 ( -0.000 -1.437 -0.968) 1.732 3.432 ( -0.000 -1.485 -1.000) 1.790 3.601 ( 0.000 4.669 1.350) 4.861 3.888 ( -0.000 -5.564 -3.156) 6.397 5.497 ( -0.000 -0.418 -1.200) 1.271 5.535 ( 0.000 1.781 0.022) 1.781 5.618 ( -0.000 -2.426 0.501) 2.477 5.649 ( -0.000 -0.928 0.274) 0.968 7.017 ( -0.000 0.092 -0.256) 0.272 7.039 ( 0.000 0.668 -0.208) 0.699 7.092 ( -0.000 -1.028 0.037) 1.029 7.093 ( 0.000 -0.314 0.662) 0.732 7.928 ( 0.000 0.189 0.316) 0.368 7.938 ( 0.000 0.114 0.124) 0.168 9.129 ( 0.000 0.158 0.160) 0.225 9.130 ( 0.000 -0.023 0.132) 0.134 11.453 ( -0.000 0.148 -1.411) 1.419 11.468 ( 0.000 0.463 1.619) 1.683 12.455 ( -0.000 -0.093 -0.551) 0.558 12.463 ( -0.000 0.178 -0.171) 0.247 12.490 ( -0.000 -0.576 -0.294) 0.647 12.493 ( 0.000 -0.535 0.202) 0.571 12.582 ( 0.000 0.139 0.033) 0.143 12.586 ( 0.000 0.056 0.093) 0.109 14.066 ( -0.000 -0.328 -0.265) 0.422 14.080 ( -0.000 -0.382 -0.057) 0.386 14.087 ( 0.000 0.436 0.091) 0.445 14.089 ( 0.000 0.177 0.055) 0.185 23.697 ( 0.000 0.063 -0.002) 0.063 23.699 ( 0.000 -0.013 0.078) 0.079 26.260 ( 0.000 5.897 -0.511) 5.919 26.313 ( -0.000 10.344 -3.782) 11.013 26.621 ( -0.000 -3.217 -0.805) 3.316 26.706 ( 0.000 0.798 0.558) 0.974 26.771 ( 0.000 1.208 1.326) 1.793 26.778 ( -0.000 0.391 -2.167) 2.202 26.857 ( 0.000 -3.774 6.213) 7.269 26.955 ( 0.000 -0.685 11.811) 11.830 27.877 ( -0.000 0.872 -1.358) 1.614 28.015 ( -0.000 -3.220 -0.316) 3.235 ======================= Grid point 17 (12/44) ======================= q-point: (-0.57 0.29 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.35e-03 1.35e-03 1.35e-03 1.35e-03 1.35e-03 1.35e-03 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 Number of triplets: 172 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.755 ( -0.488 -6.258 -5.502) 8.347 0.829 ( -1.808 -1.744 1.418) 2.884 0.918 ( -5.450 -6.077 -2.075) 8.422 0.990 ( 1.233 -1.538 -5.200) 5.561 1.022 ( 0.150 -1.878 2.542) 3.164 1.085 ( 4.605 -1.007 1.208) 4.866 1.245 ( -0.291 1.388 0.973) 1.720 1.256 ( 0.919 3.705 1.265) 4.022 1.361 ( 0.325 -4.765 -1.296) 4.949 1.395 ( -0.881 -3.436 1.370) 3.802 1.525 ( -1.673 1.406 5.312) 5.743 1.579 ( -1.443 0.309 -0.875) 1.715 1.613 ( -1.905 2.660 -1.388) 3.554 1.741 ( 0.364 5.139 2.214) 5.607 1.783 ( -1.545 4.699 3.460) 6.037 1.846 ( -2.768 2.788 2.974) 4.927 1.889 ( -0.159 1.865 2.719) 3.301 2.004 ( -6.972 -1.899 0.171) 7.228 2.116 ( 4.074 -1.382 -3.294) 5.419 2.233 ( -1.739 0.352 -2.245) 2.861 2.318 ( 1.073 3.169 -0.307) 3.360 2.418 ( 0.239 3.903 2.893) 4.864 2.724 ( -2.137 -0.701 0.945) 2.439 2.740 ( -1.942 -1.608 0.688) 2.614 2.847 ( 2.912 -0.909 -0.082) 3.051 2.887 ( 0.559 -0.956 -0.450) 1.195 2.935 ( 1.636 -0.341 -0.547) 1.759 2.984 ( 0.729 -0.371 -0.283) 0.865 3.032 ( 1.718 -0.616 -0.364) 1.861 3.045 ( 2.670 0.214 -1.662) 3.153 3.273 ( 0.525 2.706 -1.497) 3.137 3.317 ( 0.193 -2.517 -0.383) 2.554 3.349 ( 1.396 1.048 -0.917) 1.972 3.404 ( 1.281 -2.374 -1.564) 3.118 3.641 ( 0.350 3.108 0.434) 3.158 3.801 ( -3.223 -3.267 -2.659) 5.304 5.484 ( 1.460 -0.605 -0.898) 1.818 5.549 ( 0.248 2.032 0.248) 2.062 5.613 ( -0.026 -1.910 0.405) 1.953 5.644 ( -0.634 -1.082 0.292) 1.287 7.014 ( 0.275 0.130 -0.287) 0.419 7.041 ( 0.484 0.392 -0.114) 0.633 7.081 ( -0.994 -0.948 0.002) 1.374 7.103 ( 0.053 -0.141 0.530) 0.551 7.932 ( -0.060 0.027 0.179) 0.191 7.939 ( -0.330 0.087 0.081) 0.351 9.133 ( -0.123 0.011 0.281) 0.307 9.134 ( -0.071 0.432 0.298) 0.530 11.430 ( -0.241 0.058 -1.354) 1.377 11.494 ( -0.099 0.403 1.220) 1.288 12.447 ( 0.230 -0.029 -0.468) 0.523 12.463 ( 0.303 0.399 -0.130) 0.517 12.481 ( -0.138 -0.700 -0.310) 0.778 12.494 ( 0.154 -0.418 0.142) 0.468 12.583 ( -0.022 0.124 0.025) 0.128 12.587 ( -0.089 0.037 0.082) 0.127 14.062 ( 0.250 -0.266 -0.237) 0.436 14.077 ( 0.061 -0.311 -0.052) 0.321 14.088 ( -0.099 0.137 -0.018) 0.170 14.093 ( -0.035 0.359 0.192) 0.409 23.697 ( -0.045 0.038 -0.008) 0.059 23.700 ( -0.043 -0.026 0.041) 0.065 26.289 ( 0.734 6.704 -0.354) 6.753 26.309 ( 0.174 6.635 -2.540) 7.107 26.574 ( 0.073 -3.845 -2.532) 4.604 26.719 ( 0.490 0.294 0.351) 0.670 26.750 ( -0.214 0.107 -1.312) 1.334 26.811 ( 0.065 3.168 2.036) 3.766 26.912 ( -3.937 -6.042 5.035) 8.796 27.135 ( 0.587 -2.070 11.486) 11.686 27.886 ( 2.364 1.708 0.326) 2.935 28.001 ( -0.872 -2.325 0.825) 2.617 ======================= Grid point 18 (13/44) ======================= q-point: (-0.43 0.29 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.35e-03 1.35e-03 1.35e-03 1.35e-03 1.35e-03 1.35e-03 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 Number of triplets: 172 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.592 ( -3.821 -5.037 -7.521) 9.825 0.778 ( -4.798 -3.459 -2.675) 6.492 0.806 ( -5.300 -2.469 -1.317) 5.993 0.907 ( -1.636 -0.152 -3.180) 3.579 1.057 ( 1.590 -3.369 1.632) 4.067 1.134 ( -0.472 -0.519 1.237) 1.422 1.234 ( 1.424 1.639 -2.644) 3.422 1.304 ( -4.168 4.840 -1.001) 6.465 1.333 ( 4.233 -4.754 1.413) 6.520 1.439 ( 0.796 -1.057 5.554) 5.709 1.508 ( -7.334 1.928 0.471) 7.598 1.564 ( -0.438 0.086 -0.326) 0.553 1.670 ( 0.266 0.552 4.776) 4.815 1.791 ( -1.576 1.335 0.074) 2.067 1.812 ( 1.135 1.203 3.072) 3.489 1.898 ( -2.972 4.769 2.590) 6.187 1.928 ( -2.472 1.001 -1.020) 2.856 1.952 ( -4.967 1.852 3.513) 6.360 2.059 ( 0.506 -0.272 -5.003) 5.036 2.174 ( 0.859 -4.198 -4.298) 6.069 2.307 ( -2.619 -0.109 -0.485) 2.666 2.405 ( -7.209 0.550 -0.412) 7.242 2.734 ( 0.104 -0.480 0.280) 0.565 2.748 ( 1.226 0.749 1.181) 1.859 2.883 ( 0.091 0.885 1.163) 1.464 2.896 ( 2.432 -1.195 1.835) 3.273 2.944 ( 2.236 -0.323 -0.390) 2.293 2.977 ( 0.262 -0.999 -0.323) 1.082 3.019 ( 0.278 0.883 -1.141) 1.469 3.070 ( 6.046 0.149 -2.282) 6.464 3.295 ( 1.646 0.525 1.296) 2.160 3.311 ( 1.776 -0.280 -0.164) 1.806 3.357 ( 1.638 1.345 -0.684) 2.227 3.395 ( 6.525 -1.944 -1.243) 6.921 3.646 ( -1.182 1.546 -0.947) 2.164 3.719 ( -5.096 -1.355 -1.395) 5.454 5.489 ( 2.624 -0.487 -0.435) 2.704 5.564 ( 0.369 1.226 0.231) 1.301 5.610 ( -0.026 -0.975 0.183) 0.992 5.640 ( -0.564 -0.496 0.393) 0.847 7.013 ( 0.574 -0.151 -0.268) 0.651 7.047 ( 0.600 0.204 -0.002) 0.634 7.068 ( -0.974 -0.503 -0.037) 1.097 7.109 ( -0.370 0.104 0.378) 0.539 7.933 ( -0.142 -0.005 0.052) 0.151 7.935 ( -0.694 0.012 0.020) 0.695 9.137 ( -0.134 0.087 0.258) 0.303 9.140 ( -0.184 0.247 0.368) 0.480 11.408 ( -0.483 -0.008 -0.842) 0.971 11.508 ( -0.380 0.189 0.602) 0.737 12.445 ( 0.570 0.050 -0.233) 0.618 12.467 ( 0.468 0.486 -0.199) 0.704 12.474 ( 0.152 -0.575 0.001) 0.594 12.496 ( 0.180 -0.256 0.022) 0.313 12.584 ( -0.076 0.062 0.006) 0.098 12.587 ( -0.181 0.011 0.056) 0.190 14.062 ( 0.564 -0.107 -0.124) 0.588 14.076 ( 0.124 -0.170 -0.029) 0.212 14.087 ( -0.182 0.065 0.002) 0.193 14.096 ( -0.173 0.175 0.106) 0.268 23.697 ( -0.077 0.012 -0.011) 0.079 23.700 ( -0.061 -0.009 0.019) 0.064 26.300 ( -0.726 2.623 -1.129) 2.946 26.330 ( 1.570 5.272 -0.035) 5.501 26.515 ( -0.276 -3.090 -2.145) 3.772 26.722 ( -0.407 -0.340 -0.192) 0.563 26.738 ( 0.392 0.224 -0.190) 0.490 26.844 ( -4.537 2.291 1.163) 5.214 26.895 ( -3.392 -4.098 2.045) 5.699 27.315 ( 3.742 -1.653 9.458) 10.305 27.940 ( 4.321 1.518 1.163) 4.726 27.999 ( -1.060 -1.093 1.089) 1.872 ======================= Grid point 19 (14/44) ======================= q-point: (-0.29 0.29 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.35e-03 1.35e-03 1.35e-03 1.35e-03 1.35e-03 1.35e-03 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 Number of triplets: 100 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.446 ( -8.746 0.000 0.000) 8.746 0.666 ( -11.400 0.000 0.000) 11.400 0.747 ( -3.957 0.000 0.000) 3.957 0.873 ( 0.082 -0.000 -0.000) 0.082 1.053 ( -17.874 0.000 0.000) 17.874 1.081 ( 3.637 -0.000 -0.000) 3.637 1.234 ( -4.306 0.000 0.000) 4.306 1.260 ( 6.267 -0.000 -0.000) 6.267 1.396 ( 4.522 -0.000 -0.000) 4.522 1.484 ( -2.254 0.000 0.000) 2.254 1.536 ( 4.771 -0.000 -0.000) 4.771 1.538 ( -0.915 0.000 0.000) 0.915 1.711 ( -0.674 0.000 0.000) 0.674 1.782 ( -1.257 0.000 0.000) 1.257 1.835 ( -2.123 0.000 0.000) 2.123 1.879 ( -4.284 0.000 0.000) 4.284 1.929 ( -0.315 0.000 0.000) 0.315 1.964 ( -3.306 0.000 0.000) 3.306 2.036 ( -0.947 0.000 0.000) 0.947 2.074 ( -0.988 0.000 0.000) 0.988 2.269 ( -5.147 0.000 0.000) 5.147 2.351 ( -2.278 0.000 0.000) 2.278 2.737 ( 0.669 -0.000 -0.000) 0.669 2.767 ( 0.524 -0.000 -0.000) 0.524 2.888 ( -1.761 0.000 0.000) 1.761 2.942 ( 0.735 -0.000 -0.000) 0.735 2.957 ( 4.113 -0.000 -0.000) 4.113 2.982 ( 1.946 -0.000 -0.000) 1.946 3.016 ( 0.415 -0.000 -0.000) 0.415 3.084 ( 2.995 -0.000 -0.000) 2.995 3.316 ( 0.257 -0.000 -0.000) 0.257 3.324 ( 1.804 -0.000 -0.000) 1.804 3.363 ( 0.635 -0.000 -0.000) 0.635 3.497 ( 14.500 -0.000 -0.000) 14.500 3.610 ( -3.945 0.000 0.000) 3.945 3.651 ( -6.675 0.000 0.000) 6.675 5.510 ( 2.729 -0.000 -0.000) 2.729 5.575 ( 0.904 -0.000 -0.000) 0.904 5.609 ( -0.001 0.000 0.000) 0.001 5.639 ( -0.364 0.000 0.000) 0.364 7.017 ( 0.891 -0.000 -0.000) 0.891 7.054 ( 0.789 -0.000 -0.000) 0.789 7.056 ( -0.968 0.000 0.000) 0.968 7.108 ( -0.659 0.000 0.000) 0.659 7.928 ( -0.929 0.000 0.000) 0.929 7.932 ( -0.164 0.000 0.000) 0.164 9.137 ( -0.329 0.000 0.000) 0.329 9.144 ( -0.118 0.000 0.000) 0.118 11.396 ( -0.620 0.000 0.000) 0.620 11.508 ( -0.566 0.000 0.000) 0.566 12.450 ( 0.794 -0.000 -0.000) 0.794 12.467 ( 0.096 -0.000 -0.000) 0.096 12.480 ( 0.827 -0.000 -0.000) 0.827 12.496 ( 0.150 -0.000 -0.000) 0.150 12.583 ( -0.112 0.000 0.000) 0.112 12.585 ( -0.233 0.000 0.000) 0.233 14.066 ( 0.767 -0.000 -0.000) 0.767 14.077 ( 0.142 -0.000 -0.000) 0.142 14.085 ( -0.230 0.000 0.000) 0.230 14.095 ( -0.269 0.000 0.000) 0.269 23.696 ( -0.080 0.000 0.000) 0.080 23.699 ( -0.089 0.000 0.000) 0.089 26.289 ( -1.194 0.000 0.000) 1.194 26.363 ( 2.070 -0.000 -0.000) 2.070 26.479 ( -1.215 0.000 0.000) 1.215 26.712 ( -0.826 0.000 0.000) 0.826 26.744 ( 0.717 -0.000 -0.000) 0.717 26.791 ( -7.011 0.000 0.000) 7.011 26.893 ( -0.650 0.000 0.000) 0.650 27.451 ( 6.083 -0.000 -0.000) 6.083 27.995 ( 1.338 -0.000 -0.000) 1.338 28.003 ( 3.080 -0.000 -0.000) 3.080 ======================= Grid point 24 (15/44) ======================= q-point: ( 0.43 -0.57 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.35e-03 1.35e-03 1.35e-03 1.35e-03 1.35e-03 1.35e-03 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 Number of triplets: 100 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.612 ( -0.000 -6.502 -6.624) 9.282 0.815 ( -0.000 -2.383 -1.994) 3.107 0.882 ( -0.000 -0.771 -3.929) 4.004 0.931 ( -0.000 -2.347 -0.071) 2.348 1.050 ( 0.000 -1.045 1.568) 1.884 1.112 ( 0.000 -1.099 4.352) 4.489 1.235 ( -0.000 1.641 -3.396) 3.772 1.243 ( -0.000 -0.898 -1.302) 1.582 1.352 ( 0.000 0.378 0.830) 0.912 1.438 ( 0.000 -1.697 5.040) 5.318 1.568 ( -0.000 -0.719 -0.792) 1.069 1.594 ( 0.000 1.627 -0.258) 1.647 1.672 ( 0.000 0.129 6.385) 6.386 1.800 ( 0.000 3.158 2.879) 4.273 1.817 ( 0.000 0.589 -0.067) 0.593 1.929 ( 0.000 2.916 -0.337) 2.935 1.941 ( 0.000 5.379 2.656) 5.999 2.020 ( -0.000 -1.161 -3.056) 3.269 2.035 ( -0.000 -0.614 -0.397) 0.731 2.169 ( -0.000 -4.029 -4.449) 6.002 2.344 ( 0.000 3.077 0.470) 3.112 2.508 ( 0.000 4.001 3.535) 5.339 2.744 ( -0.000 -1.062 0.108) 1.067 2.745 ( -0.000 -1.219 -0.176) 1.231 2.847 ( 0.000 1.946 2.218) 2.951 2.878 ( 0.000 -1.922 1.103) 2.216 2.909 ( -0.000 -0.603 -0.636) 0.876 2.960 ( -0.000 0.082 -1.579) 1.581 2.998 ( -0.000 -3.077 -1.266) 3.327 3.017 ( -0.000 1.148 -1.327) 1.754 3.262 ( 0.000 2.799 -0.753) 2.899 3.296 ( -0.000 -1.516 -0.479) 1.589 3.341 ( 0.000 0.744 -0.160) 0.761 3.352 ( -0.000 -2.849 -1.941) 3.447 3.663 ( 0.000 1.594 0.443) 1.655 3.766 ( -0.000 -1.505 -1.666) 2.244 5.462 ( -0.000 -0.412 -0.542) 0.680 5.562 ( 0.000 1.574 0.208) 1.588 5.611 ( -0.000 -1.197 0.269) 1.227 5.645 ( -0.000 -0.884 0.197) 0.906 7.009 ( -0.000 -0.043 -0.257) 0.261 7.039 ( -0.000 0.205 -0.077) 0.219 7.081 ( -0.000 -0.682 0.011) 0.683 7.111 ( 0.000 0.121 0.382) 0.401 7.934 ( 0.000 -0.066 0.084) 0.107 7.942 ( 0.000 0.075 0.049) 0.090 9.138 ( 0.000 -0.021 0.272) 0.273 9.142 ( 0.000 0.472 0.232) 0.525 11.413 ( -0.000 0.026 -0.831) 0.831 11.511 ( 0.000 0.264 0.674) 0.724 12.440 ( -0.000 -0.028 -0.285) 0.286 12.462 ( 0.000 0.627 -0.071) 0.631 12.473 ( -0.000 -0.824 -0.243) 0.859 12.494 ( -0.000 -0.236 0.077) 0.248 12.584 ( 0.000 0.081 0.018) 0.082 12.589 ( 0.000 0.025 0.057) 0.062 14.056 ( -0.000 -0.188 -0.148) 0.239 14.075 ( -0.000 -0.160 -0.041) 0.166 14.089 ( 0.000 0.062 -0.005) 0.062 14.098 ( 0.000 0.236 0.143) 0.276 23.697 ( 0.000 0.017 -0.005) 0.018 23.700 ( -0.000 -0.033 0.009) 0.035 26.305 ( -0.000 4.038 -1.415) 4.278 26.315 ( 0.000 5.625 -0.108) 5.626 26.517 ( -0.000 -4.293 -1.713) 4.622 26.723 ( 0.000 -0.149 0.263) 0.302 26.737 ( -0.000 0.403 -0.647) 0.762 26.869 ( 0.000 5.029 1.975) 5.403 26.967 ( 0.000 -7.120 3.004) 7.728 27.254 ( 0.000 -1.634 5.774) 6.001 27.900 ( 0.000 1.623 1.338) 2.103 28.010 ( 0.000 -1.236 0.884) 1.520 ======================= Grid point 26 (16/44) ======================= q-point: (-0.43 0.43 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.35e-03 1.35e-03 1.35e-03 1.35e-03 1.35e-03 1.35e-03 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 Number of triplets: 100 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.528 ( -1.033 0.000 0.000) 1.033 0.778 ( -2.133 0.000 0.000) 2.133 0.830 ( -3.735 0.000 0.000) 3.735 0.908 ( -3.319 0.000 0.000) 3.319 1.059 ( -0.090 0.000 0.000) 0.090 1.171 ( -1.501 0.000 0.000) 1.501 1.180 ( 1.877 -0.000 -0.000) 1.877 1.269 ( 7.327 -0.000 -0.000) 7.327 1.349 ( -2.909 0.000 0.000) 2.909 1.494 ( 0.485 -0.000 -0.000) 0.485 1.549 ( -0.414 0.000 0.000) 0.414 1.572 ( -4.897 0.000 0.000) 4.897 1.732 ( -0.966 0.000 0.000) 0.966 1.809 ( -1.523 0.000 0.000) 1.523 1.847 ( 0.081 -0.000 -0.000) 0.081 1.916 ( -0.685 0.000 0.000) 0.685 1.940 ( -0.418 0.000 0.000) 0.418 2.022 ( -2.288 0.000 0.000) 2.288 2.042 ( 0.823 -0.000 -0.000) 0.823 2.091 ( -0.504 0.000 0.000) 0.504 2.339 ( -3.500 0.000 0.000) 3.500 2.493 ( -10.253 0.000 0.000) 10.253 2.732 ( -0.365 0.000 0.000) 0.365 2.748 ( 1.236 -0.000 -0.000) 1.236 2.890 ( 2.249 -0.000 -0.000) 2.249 2.894 ( 0.172 -0.000 -0.000) 0.172 2.943 ( 0.366 -0.000 -0.000) 0.366 2.963 ( 10.353 -0.000 -0.000) 10.353 2.966 ( -0.325 0.000 0.000) 0.325 3.009 ( 0.260 -0.000 -0.000) 0.260 3.292 ( 3.968 -0.000 -0.000) 3.968 3.294 ( 2.782 -0.000 -0.000) 2.782 3.319 ( -0.485 0.000 0.000) 0.485 3.347 ( 0.861 -0.000 -0.000) 0.861 3.663 ( -1.660 0.000 0.000) 1.660 3.737 ( -2.550 0.000 0.000) 2.550 5.464 ( 1.616 -0.000 -0.000) 1.616 5.568 ( 0.087 -0.000 -0.000) 0.087 5.610 ( -0.030 0.000 0.000) 0.030 5.644 ( -0.141 0.000 0.000) 0.141 7.007 ( 0.214 -0.000 -0.000) 0.214 7.041 ( 0.513 -0.000 -0.000) 0.513 7.075 ( -0.820 0.000 0.000) 0.820 7.114 ( -0.053 0.000 0.000) 0.053 7.934 ( -0.087 0.000 0.000) 0.087 7.941 ( -0.415 0.000 0.000) 0.415 9.140 ( -0.057 0.000 0.000) 0.057 9.145 ( -0.023 0.000 0.000) 0.023 11.405 ( -0.283 0.000 0.000) 0.283 11.516 ( -0.260 0.000 0.000) 0.260 12.439 ( 0.359 -0.000 -0.000) 0.359 12.466 ( 0.042 -0.000 -0.000) 0.042 12.468 ( 0.379 -0.000 -0.000) 0.379 12.494 ( 0.066 -0.000 -0.000) 0.066 12.585 ( -0.051 0.000 0.000) 0.051 12.589 ( -0.101 0.000 0.000) 0.101 14.056 ( 0.335 -0.000 -0.000) 0.335 14.074 ( 0.080 -0.000 -0.000) 0.080 14.089 ( -0.092 0.000 0.000) 0.092 14.099 ( -0.126 0.000 0.000) 0.126 23.697 ( -0.060 0.000 0.000) 0.060 23.700 ( -0.012 0.000 0.000) 0.012 26.303 ( -0.379 0.000 0.000) 0.379 26.336 ( 0.831 -0.000 -0.000) 0.831 26.488 ( -0.064 0.000 0.000) 0.064 26.723 ( -0.303 0.000 0.000) 0.303 26.735 ( 0.284 -0.000 -0.000) 0.284 26.903 ( -0.413 0.000 0.000) 0.413 26.932 ( -6.682 0.000 0.000) 6.682 27.327 ( 6.107 -0.000 -0.000) 6.107 27.928 ( 2.171 -0.000 -0.000) 2.171 28.012 ( -0.443 0.000 0.000) 0.443 ======================= Grid point 59 (17/44) ======================= q-point: ( 0.14 0.14 0.14) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.35e-03 1.35e-03 1.35e-03 1.35e-03 1.35e-03 1.35e-03 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 Number of triplets: 44 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.610 ( 0.000 -0.000 10.805) 10.805 0.610 ( 0.000 -0.000 10.805) 10.805 0.967 ( 0.000 -0.000 10.343) 10.343 0.983 ( 0.000 -0.000 8.335) 8.335 1.214 ( -0.000 0.000 -6.506) 6.506 1.214 ( -0.000 0.000 -6.506) 6.506 1.261 ( -0.000 0.000 -6.149) 6.149 1.261 ( -0.000 0.000 -6.149) 6.149 1.319 ( 0.000 -0.000 14.288) 14.288 1.322 ( 0.000 -0.000 3.305) 3.305 1.322 ( 0.000 -0.000 3.305) 3.305 1.640 ( 0.000 -0.000 2.407) 2.407 1.644 ( -0.000 0.000 -3.107) 3.107 1.644 ( -0.000 0.000 -3.107) 3.107 1.697 ( -0.000 0.000 -8.135) 8.135 1.831 ( 0.000 -0.000 1.827) 1.827 1.831 ( 0.000 -0.000 1.827) 1.827 2.071 ( 0.000 -0.000 3.588) 3.588 2.071 ( 0.000 -0.000 3.588) 3.588 2.175 ( 0.000 -0.000 1.751) 1.751 2.175 ( 0.000 -0.000 1.751) 1.751 2.287 ( -0.000 0.000 -3.291) 3.291 2.787 ( 0.000 -0.000 0.332) 0.332 2.819 ( -0.000 0.000 -0.442) 0.442 2.888 ( -0.000 0.000 -2.201) 2.201 2.888 ( -0.000 0.000 -2.201) 2.201 2.986 ( 0.000 -0.000 1.736) 1.736 3.007 ( -0.000 0.000 -0.067) 0.067 3.026 ( -0.000 0.000 -1.920) 1.920 3.026 ( -0.000 0.000 -1.920) 1.920 3.319 ( -0.000 0.000 -1.218) 1.218 3.319 ( -0.000 0.000 -1.218) 1.218 3.435 ( -0.000 0.000 -0.474) 0.474 3.435 ( -0.000 0.000 -0.474) 0.474 3.485 ( 0.000 -0.000 3.546) 3.546 4.041 ( -0.000 0.000 -4.641) 4.641 5.518 ( -0.000 0.000 -0.776) 0.776 5.518 ( -0.000 0.000 -0.776) 0.776 5.646 ( 0.000 -0.000 0.458) 0.458 5.646 ( 0.000 -0.000 0.458) 0.458 7.028 ( -0.000 0.000 -0.389) 0.389 7.028 ( -0.000 0.000 -0.389) 0.389 7.094 ( 0.000 -0.000 0.602) 0.602 7.094 ( 0.000 -0.000 0.602) 0.602 7.918 ( 0.000 -0.000 0.506) 0.506 7.935 ( 0.000 -0.000 0.146) 0.146 9.128 ( 0.000 -0.000 0.103) 0.103 9.132 ( -0.000 0.000 -0.243) 0.243 11.437 ( 0.000 -0.000 1.678) 1.678 11.471 ( -0.000 0.000 -1.048) 1.048 12.465 ( -0.000 0.000 -0.330) 0.330 12.465 ( -0.000 0.000 -0.330) 0.330 12.498 ( -0.000 0.000 -0.037) 0.037 12.498 ( -0.000 0.000 -0.037) 0.037 12.580 ( 0.000 -0.000 0.031) 0.031 12.583 ( 0.000 -0.000 0.108) 0.108 14.077 ( 0.000 -0.000 -0.075) 0.075 14.077 ( -0.000 -0.000 -0.075) 0.075 14.086 ( -0.000 0.000 -0.028) 0.028 14.086 ( -0.000 0.000 -0.028) 0.028 23.696 ( 0.000 -0.000 0.015) 0.015 23.698 ( 0.000 -0.000 0.116) 0.116 26.205 ( -0.000 0.000 -0.937) 0.937 26.205 ( -0.000 0.000 -0.937) 0.937 26.654 ( 0.000 -0.000 3.340) 3.340 26.654 ( 0.000 -0.000 3.340) 3.340 26.747 ( 0.000 -0.000 4.991) 4.991 26.747 ( 0.000 -0.000 4.991) 4.991 26.820 ( 0.000 -0.000 0.418) 0.418 26.820 ( 0.000 -0.000 0.418) 0.418 27.901 ( -0.000 0.000 -2.406) 2.406 28.074 ( -0.000 0.000 -1.775) 1.775 ======================= Grid point 60 (18/44) ======================= q-point: ( 0.29 0.14 0.14) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.35e-03 1.35e-03 1.35e-03 1.35e-03 1.35e-03 1.35e-03 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 Number of triplets: 100 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.738 ( -1.578 -0.911 8.066) 8.269 0.813 ( 4.712 2.720 6.936) 8.816 1.037 ( -7.948 -4.589 1.936) 9.380 1.074 ( -1.861 -1.074 0.101) 2.151 1.115 ( 0.501 0.289 -6.832) 6.857 1.129 ( 1.631 0.942 -0.188) 1.893 1.173 ( 1.773 1.024 -0.226) 2.059 1.201 ( 1.605 0.927 -4.300) 4.683 1.374 ( -2.033 -1.174 7.091) 7.470 1.423 ( -0.191 -0.110 5.497) 5.501 1.531 ( -0.186 -0.108 -1.438) 1.454 1.574 ( -0.299 -0.173 7.994) 8.002 1.583 ( 0.506 0.292 -3.786) 3.831 1.598 ( -1.507 -0.870 -2.989) 3.458 1.666 ( -0.091 -0.052 0.507) 0.518 1.831 ( -1.345 -0.776 2.025) 2.552 1.862 ( -0.915 -0.528 -0.408) 1.132 2.046 ( -7.504 -4.332 2.677) 9.068 2.181 ( 2.322 1.340 2.074) 3.390 2.210 ( 5.478 3.163 1.242) 6.447 2.212 ( 0.495 0.286 -1.730) 1.822 2.282 ( 6.771 3.909 0.907) 7.871 2.764 ( -4.104 -2.370 -0.240) 4.746 2.790 ( -3.462 -1.999 -0.402) 4.018 2.869 ( 1.646 0.950 -1.126) 2.209 2.880 ( 2.543 1.468 -1.101) 3.136 2.956 ( -2.651 -1.531 -0.190) 3.068 3.003 ( -0.124 -0.071 -0.547) 0.565 3.028 ( 2.582 1.491 -0.419) 3.011 3.032 ( 2.609 1.506 -1.176) 3.234 3.275 ( -1.061 -0.612 -1.786) 2.166 3.324 ( 2.115 1.221 -1.009) 2.642 3.396 ( -1.657 -0.957 -1.780) 2.614 3.431 ( 0.298 0.172 -0.582) 0.675 3.560 ( 2.747 1.586 2.487) 4.031 3.936 ( -4.181 -2.414 -4.599) 6.668 5.508 ( 0.690 0.398 -0.723) 1.076 5.513 ( 0.716 0.413 -0.640) 1.046 5.643 ( -0.921 -0.532 0.328) 1.113 5.651 ( -0.588 -0.340 0.285) 0.737 7.018 ( -0.220 -0.127 -0.202) 0.324 7.032 ( 0.840 0.485 -0.178) 0.986 7.093 ( -1.030 -0.595 0.406) 1.257 7.104 ( 0.006 0.003 0.366) 0.366 7.926 ( 0.001 0.000 0.496) 0.496 7.937 ( -0.108 -0.062 0.146) 0.192 9.127 ( -0.059 -0.034 -0.165) 0.178 9.130 ( -0.060 -0.034 0.158) 0.172 11.452 ( -0.061 -0.035 -1.335) 1.337 11.465 ( 0.129 0.075 1.653) 1.660 12.457 ( -0.054 -0.031 -0.534) 0.538 12.461 ( 0.232 0.134 -0.327) 0.423 12.495 ( -0.286 -0.165 -0.220) 0.397 12.498 ( -0.023 -0.013 0.057) 0.063 12.581 ( 0.032 0.018 0.043) 0.057 12.585 ( -0.022 -0.012 0.111) 0.114 14.072 ( -0.221 -0.128 -0.170) 0.307 14.081 ( 0.379 0.219 0.037) 0.439 14.085 ( 0.007 0.004 -0.116) 0.116 14.085 ( -0.070 -0.041 0.031) 0.087 23.697 ( -0.007 -0.004 0.022) 0.024 23.699 ( -0.048 -0.028 0.107) 0.121 26.202 ( 1.866 1.077 -0.461) 2.203 26.227 ( 4.676 2.700 -1.536) 5.614 26.656 ( -1.774 -1.024 -0.093) 2.051 26.697 ( 1.432 0.827 0.566) 1.747 26.763 ( 0.411 0.237 -0.267) 0.544 26.770 ( 0.529 0.306 -1.635) 1.746 26.897 ( -3.468 -2.002 8.444) 9.345 26.952 ( 0.625 0.361 12.186) 12.208 27.870 ( 1.271 0.734 -2.029) 2.504 28.042 ( -1.532 -0.885 -0.872) 1.973 ======================= Grid point 61 (19/44) ======================= q-point: (-0.57 0.14 0.14) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.35e-03 1.35e-03 1.35e-03 1.35e-03 1.35e-03 1.35e-03 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 Number of triplets: 100 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.812 ( -1.843 -1.064 3.354) 3.972 0.826 ( -7.601 -4.388 -4.037) 9.661 0.967 ( -1.852 -1.069 -3.065) 3.737 0.969 ( -3.495 -2.018 -6.387) 7.555 1.078 ( 4.951 2.858 0.767) 5.768 1.161 ( 0.460 0.266 0.501) 0.731 1.210 ( 1.403 0.810 1.654) 2.316 1.218 ( 0.721 0.416 1.153) 1.422 1.433 ( 0.009 0.005 -3.759) 3.759 1.447 ( -5.098 -2.943 2.351) 6.339 1.450 ( -4.857 -2.804 3.385) 6.550 1.534 ( -4.065 -2.347 2.436) 5.288 1.606 ( 4.822 2.784 1.774) 5.843 1.672 ( 0.554 0.320 0.807) 1.030 1.744 ( -0.030 -0.017 7.237) 7.237 1.830 ( -2.944 -1.700 0.887) 3.513 1.866 ( 0.662 0.382 2.589) 2.700 1.990 ( -7.508 -4.335 1.841) 8.863 2.153 ( -0.172 -0.099 -4.743) 4.747 2.212 ( 1.757 1.015 0.002) 2.029 2.298 ( 4.748 2.741 -0.033) 5.483 2.387 ( 2.969 1.714 0.884) 3.540 2.719 ( -1.973 -1.139 0.823) 2.422 2.745 ( -3.282 -1.895 0.622) 3.840 2.871 ( 0.934 0.539 -0.838) 1.365 2.898 ( 1.304 0.753 0.150) 1.513 2.943 ( 0.930 0.537 -0.041) 1.075 2.992 ( 0.270 0.156 -0.797) 0.856 3.031 ( 1.295 0.748 -1.847) 2.377 3.068 ( 3.620 2.090 -0.111) 4.182 3.254 ( 1.545 0.892 -0.469) 1.845 3.332 ( 0.622 0.359 -0.411) 0.828 3.351 ( 0.730 0.421 -2.515) 2.652 3.427 ( 1.434 0.828 -1.101) 1.988 3.616 ( 1.765 1.019 0.920) 2.236 3.812 ( -5.373 -3.102 -3.427) 7.088 5.515 ( 0.934 0.539 -0.395) 1.149 5.515 ( 1.971 1.138 -0.397) 2.310 5.635 ( -1.039 -0.600 0.191) 1.215 5.643 ( -1.067 -0.616 0.118) 1.238 7.017 ( 0.233 0.134 -0.021) 0.270 7.041 ( 0.795 0.459 -0.014) 0.918 7.083 ( -1.314 -0.758 0.131) 1.523 7.106 ( -0.385 -0.222 0.200) 0.487 7.932 ( -0.189 -0.109 0.340) 0.404 7.936 ( -0.354 -0.205 0.108) 0.423 9.128 ( 0.234 0.135 0.043) 0.273 9.133 ( -0.135 -0.078 0.302) 0.340 11.428 ( -0.274 -0.158 -1.299) 1.337 11.490 ( 0.028 0.016 1.288) 1.289 12.449 ( 0.178 0.103 -0.449) 0.493 12.461 ( 0.583 0.337 -0.254) 0.720 12.486 ( -0.435 -0.251 -0.266) 0.569 12.499 ( 0.072 0.041 -0.009) 0.083 12.582 ( 0.019 0.011 0.045) 0.050 12.586 ( -0.097 -0.056 0.099) 0.149 14.067 ( -0.005 -0.003 -0.175) 0.175 14.082 ( -0.016 -0.009 -0.180) 0.181 14.084 ( -0.001 -0.000 0.049) 0.049 14.088 ( 0.244 0.141 0.138) 0.314 23.697 ( -0.045 -0.026 0.017) 0.054 23.700 ( -0.101 -0.058 0.074) 0.138 26.234 ( 3.467 2.002 0.283) 4.013 26.253 ( 3.470 2.004 -1.375) 4.236 26.610 ( -2.613 -1.509 -1.888) 3.559 26.719 ( 1.091 0.630 0.313) 1.299 26.748 ( -0.031 -0.018 -1.338) 1.338 26.784 ( 1.638 0.945 0.953) 2.118 26.945 ( -7.452 -4.303 5.369) 10.143 27.158 ( -0.341 -0.197 13.016) 13.022 27.879 ( 4.027 2.325 -0.593) 4.688 28.015 ( -1.900 -1.097 0.257) 2.209 ======================= Grid point 62 (20/44) ======================= q-point: (-0.43 0.14 0.14) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.35e-03 1.35e-03 1.35e-03 1.35e-03 1.35e-03 1.35e-03 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 Number of triplets: 100 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.621 ( -9.856 -5.691 -6.896) 13.307 0.791 ( -4.422 -2.553 -2.924) 5.885 0.812 ( -5.233 -3.021 -4.432) 7.493 0.900 ( -0.959 -0.554 -2.278) 2.532 1.149 ( -8.422 -4.863 -0.871) 9.764 1.162 ( 2.709 1.564 -2.006) 3.716 1.168 ( -3.521 -2.033 1.672) 4.396 1.229 ( 3.416 1.973 -1.337) 4.165 1.413 ( -3.913 -2.259 3.335) 5.616 1.432 ( 2.291 1.323 0.541) 2.701 1.466 ( 0.209 0.120 4.880) 4.886 1.555 ( -2.799 -1.616 2.127) 3.870 1.691 ( 2.582 1.491 2.386) 3.818 1.718 ( 0.556 0.321 3.084) 3.150 1.815 ( -1.118 -0.646 3.542) 3.770 1.849 ( -0.099 -0.057 3.445) 3.447 1.895 ( -0.145 -0.084 -0.043) 0.173 1.932 ( -6.557 -3.786 1.956) 7.820 2.070 ( -0.323 -0.186 -4.904) 4.918 2.217 ( 0.405 0.234 -1.913) 1.969 2.317 ( 1.327 0.766 -0.785) 1.721 2.341 ( -5.821 -3.361 -2.947) 7.339 2.743 ( 1.573 0.908 0.398) 1.859 2.744 ( -0.285 -0.164 1.504) 1.540 2.874 ( -0.463 -0.267 1.174) 1.290 2.918 ( 0.526 0.304 1.121) 1.275 2.967 ( 2.553 1.474 -0.059) 2.949 2.986 ( 0.531 0.307 -0.422) 0.744 3.013 ( 1.035 0.597 -1.732) 2.105 3.084 ( 3.100 1.790 -2.797) 4.543 3.306 ( 3.125 1.804 1.824) 4.043 3.320 ( -0.054 -0.031 -0.306) 0.312 3.345 ( 2.453 1.416 -1.708) 3.307 3.448 ( 5.220 3.014 0.215) 6.032 3.628 ( 0.099 0.057 -0.940) 0.947 3.702 ( -5.829 -3.366 -1.879) 6.988 5.522 ( 0.930 0.537 -0.099) 1.078 5.540 ( 2.813 1.624 -0.173) 3.253 5.626 ( -0.798 -0.461 -0.009) 0.922 5.633 ( -0.796 -0.459 0.072) 0.922 7.022 ( 0.509 0.294 0.008) 0.588 7.047 ( 0.021 0.012 0.156) 0.158 7.071 ( -0.528 -0.305 -0.135) 0.624 7.103 ( -0.545 -0.315 0.150) 0.647 7.931 ( -0.657 -0.379 0.053) 0.761 7.933 ( -0.293 -0.169 0.180) 0.383 9.132 ( 0.172 0.099 0.097) 0.221 9.138 ( -0.056 -0.032 0.457) 0.462 11.406 ( -0.469 -0.271 -0.808) 0.973 11.504 ( -0.279 -0.161 0.695) 0.766 12.448 ( 0.489 0.283 -0.187) 0.595 12.465 ( 0.780 0.450 -0.312) 0.953 12.479 ( -0.215 -0.124 0.046) 0.252 12.499 ( 0.138 0.080 -0.173) 0.235 12.583 ( -0.040 -0.023 0.034) 0.058 12.586 ( -0.172 -0.099 0.076) 0.213 14.067 ( 0.314 0.181 -0.087) 0.373 14.079 ( 0.005 0.003 -0.152) 0.152 14.084 ( -0.094 -0.054 0.066) 0.126 14.092 ( 0.103 0.059 0.069) 0.137 23.696 ( -0.071 -0.041 0.011) 0.083 23.699 ( -0.111 -0.064 0.046) 0.136 26.267 ( 1.393 0.805 -0.405) 1.659 26.291 ( 3.769 2.176 1.288) 4.539 26.547 ( -2.893 -1.670 -1.669) 3.734 26.723 ( -0.811 -0.468 -0.308) 0.986 26.738 ( 1.089 0.628 -0.282) 1.288 26.805 ( -1.183 -0.683 0.219) 1.383 26.911 ( -6.109 -3.527 2.012) 7.335 27.355 ( 0.334 0.193 11.393) 11.399 27.940 ( 5.963 3.443 0.323) 6.893 28.003 ( -1.479 -0.854 0.615) 1.816 ======================= Grid point 63 (21/44) ======================= q-point: (-0.29 0.14 0.14) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.35e-03 1.35e-03 1.35e-03 1.35e-03 1.35e-03 1.35e-03 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 Number of triplets: 100 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.413 ( -10.818 -6.246 -1.467) 12.577 0.618 ( -11.775 -6.798 -3.097) 13.945 0.732 ( -3.402 -1.964 -0.977) 4.048 0.881 ( -0.236 -0.136 1.028) 1.064 0.932 ( -20.400 -11.778 0.983) 23.577 1.150 ( -0.240 -0.139 0.653) 0.710 1.193 ( 3.353 1.936 -1.800) 4.269 1.290 ( 6.153 3.552 1.049) 7.182 1.437 ( -0.539 -0.311 1.376) 1.510 1.457 ( 0.991 0.572 -0.285) 1.179 1.532 ( -0.643 -0.371 -2.262) 2.380 1.570 ( 2.659 1.535 3.536) 4.683 1.725 ( 0.401 0.232 -0.831) 0.951 1.762 ( 0.107 0.062 2.002) 2.006 1.815 ( -2.613 -1.509 -0.997) 3.178 1.860 ( -4.649 -2.684 1.472) 5.567 1.914 ( -0.407 -0.235 4.803) 4.826 1.929 ( -0.065 -0.038 -0.393) 0.401 2.010 ( -1.172 -0.677 -0.005) 1.353 2.151 ( -3.140 -1.813 -3.084) 4.761 2.213 ( -5.776 -3.335 -2.606) 7.160 2.339 ( 2.407 1.390 0.316) 2.798 2.746 ( -0.058 -0.034 0.056) 0.087 2.764 ( 0.571 0.330 0.346) 0.744 2.880 ( -2.513 -1.451 1.039) 3.083 2.945 ( 1.876 1.083 0.079) 2.168 2.983 ( 2.678 1.546 -1.687) 3.522 2.991 ( 2.033 1.174 -1.786) 2.950 3.016 ( 0.466 0.269 0.806) 0.969 3.088 ( 2.235 1.290 0.743) 2.686 3.326 ( 0.611 0.353 0.165) 0.724 3.336 ( 0.902 0.521 -0.337) 1.094 3.347 ( 1.947 1.124 -1.128) 2.516 3.573 ( 7.830 4.521 -4.124) 9.937 3.598 ( -0.593 -0.342 6.267) 6.305 3.612 ( -6.329 -3.654 -0.284) 7.313 5.532 ( 0.688 0.397 0.060) 0.797 5.571 ( 2.696 1.557 -0.351) 3.133 5.616 ( -0.155 -0.089 -0.628) 0.653 5.629 ( -0.207 -0.120 0.169) 0.293 7.027 ( 0.538 0.311 -0.183) 0.648 7.049 ( -0.340 -0.196 0.420) 0.575 7.065 ( 0.110 0.063 -0.361) 0.382 7.099 ( -0.432 -0.250 0.063) 0.503 7.923 ( -0.831 -0.480 0.045) 0.961 7.932 ( -0.256 -0.148 0.117) 0.318 9.133 ( -0.132 -0.076 0.015) 0.153 9.142 ( -0.042 -0.024 -0.008) 0.049 11.393 ( -0.555 -0.321 0.026) 0.642 11.506 ( -0.507 -0.293 0.108) 0.595 12.454 ( 0.667 0.385 0.108) 0.778 12.466 ( 0.305 0.176 -0.287) 0.454 12.485 ( 0.524 0.303 0.288) 0.670 12.496 ( 0.180 0.104 -0.327) 0.388 12.582 ( -0.095 -0.055 0.030) 0.114 12.584 ( -0.211 -0.122 0.019) 0.244 14.072 ( 0.543 0.313 0.005) 0.627 14.078 ( 0.061 0.035 -0.095) 0.118 14.084 ( -0.149 -0.086 0.047) 0.178 14.092 ( -0.078 -0.045 -0.013) 0.091 23.696 ( -0.077 -0.044 0.020) 0.091 23.699 ( -0.108 -0.063 0.023) 0.127 26.275 ( -0.286 -0.165 0.508) 0.606 26.362 ( 2.866 1.655 2.638) 4.232 26.492 ( -3.323 -1.918 -0.347) 3.852 26.709 ( -0.878 -0.507 -0.031) 1.015 26.745 ( 0.888 0.513 -0.504) 1.143 26.758 ( -4.363 -2.519 -0.610) 5.075 26.889 ( -0.983 -0.568 -0.035) 1.136 27.491 ( 3.123 1.803 -0.497) 3.640 27.993 ( -0.883 -0.510 -0.440) 1.110 28.017 ( 6.020 3.476 -0.095) 6.952 ======================= Grid point 64 (22/44) ======================= q-point: (-0.14 0.14 0.14) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.35e-03 1.35e-03 1.35e-03 1.35e-03 1.35e-03 1.35e-03 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 Number of triplets: 100 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.388 ( -7.237 -4.178 11.408) 14.141 0.448 ( -14.250 -8.227 3.175) 16.758 0.727 ( -0.366 -0.212 3.730) 3.754 0.748 ( -21.168 -12.221 9.363) 26.175 0.946 ( 2.231 1.288 6.061) 6.586 1.196 ( 3.245 1.873 -1.874) 4.189 1.199 ( 4.864 2.808 1.350) 5.776 1.375 ( 4.189 2.419 -0.227) 4.843 1.418 ( -0.563 -0.325 -3.081) 3.149 1.437 ( 1.079 0.623 -3.094) 3.335 1.456 ( 0.076 0.044 -7.113) 7.114 1.601 ( -0.988 -0.571 -0.272) 1.173 1.695 ( -0.084 -0.048 -2.601) 2.602 1.764 ( -3.092 -1.785 0.107) 3.572 1.778 ( -0.447 -0.258 -0.479) 0.704 1.838 ( -3.594 -2.075 2.399) 4.793 1.872 ( -0.629 -0.363 -3.826) 3.894 2.003 ( -2.429 -1.402 0.006) 2.804 2.010 ( -0.438 -0.253 6.088) 6.109 2.089 ( -1.552 -0.896 0.105) 1.795 2.162 ( -2.589 -1.494 1.964) 3.576 2.364 ( 1.521 0.878 -0.746) 1.908 2.770 ( 0.668 0.386 -0.233) 0.806 2.790 ( 2.697 1.557 3.807) 4.919 2.854 ( -2.578 -1.489 0.388) 3.002 2.952 ( 2.207 1.274 -2.255) 3.403 2.966 ( 1.107 0.639 -3.148) 3.397 2.998 ( 2.421 1.398 -0.581) 2.856 3.028 ( -0.091 -0.052 0.370) 0.384 3.149 ( 0.764 0.441 2.122) 2.298 3.334 ( 1.075 0.621 -0.184) 1.255 3.344 ( 0.555 0.320 0.097) 0.648 3.359 ( 1.295 0.748 0.074) 1.498 3.480 ( -3.006 -1.735 -4.188) 5.439 3.541 ( -6.339 -3.660 0.952) 7.382 3.829 ( 11.467 6.621 8.600) 15.789 5.538 ( 0.208 0.120 -0.098) 0.260 5.579 ( 0.119 0.068 -1.945) 1.950 5.606 ( 1.353 0.781 -0.489) 1.637 5.633 ( 0.128 0.074 0.360) 0.389 7.029 ( 0.602 0.348 -0.309) 0.761 7.053 ( -0.183 -0.106 0.022) 0.213 7.062 ( 0.188 0.109 0.157) 0.268 7.092 ( -0.552 -0.319 -0.160) 0.657 7.915 ( -0.702 -0.405 0.150) 0.825 7.932 ( -0.140 -0.081 0.133) 0.209 9.130 ( -0.254 -0.147 -0.022) 0.294 9.134 ( -0.170 -0.098 -0.613) 0.644 11.395 ( -0.382 -0.221 0.960) 1.056 11.498 ( -0.442 -0.255 -0.330) 0.607 12.465 ( 0.496 0.286 0.192) 0.604 12.466 ( 0.203 0.117 -0.096) 0.253 12.494 ( 0.293 0.169 -0.318) 0.465 12.495 ( 0.477 0.276 0.141) 0.569 12.582 ( -0.187 -0.108 -0.025) 0.218 12.582 ( -0.093 -0.054 0.050) 0.119 14.077 ( 0.167 0.097 -0.120) 0.228 14.079 ( 0.451 0.260 0.044) 0.523 14.082 ( -0.193 -0.111 0.043) 0.227 14.090 ( -0.154 -0.089 -0.047) 0.184 23.695 ( -0.054 -0.031 0.050) 0.080 23.698 ( -0.102 -0.059 -0.001) 0.118 26.270 ( -1.660 -0.958 0.066) 1.918 26.438 ( 0.675 0.390 3.545) 3.629 26.472 ( -2.122 -1.225 2.736) 3.672 26.702 ( -0.723 -0.417 0.275) 0.878 26.711 ( -2.018 -1.165 -0.193) 2.338 26.723 ( -1.805 -1.042 -3.634) 4.190 26.870 ( -0.142 -0.082 -1.523) 1.532 27.219 ( -14.338 -8.278 -26.162) 30.960 27.966 ( -0.406 -0.235 -1.493) 1.565 28.073 ( 4.591 2.651 -1.088) 5.412 ======================= Grid point 67 (23/44) ======================= q-point: ( 0.29 -0.71 0.14) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.35e-03 1.35e-03 1.35e-03 1.35e-03 1.35e-03 1.35e-03 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 Number of triplets: 100 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.858 ( 0.000 -1.003 4.441) 4.553 0.861 ( -0.000 -4.204 0.897) 4.299 1.000 ( -0.000 -1.741 -5.963) 6.212 1.007 ( -0.000 -0.650 -5.416) 5.455 1.060 ( -0.000 -3.165 -1.481) 3.494 1.101 ( -0.000 -3.498 0.973) 3.631 1.196 ( 0.000 2.264 3.228) 3.943 1.215 ( 0.000 4.028 0.980) 4.145 1.422 ( -0.000 -2.115 -4.880) 5.318 1.490 ( -0.000 -6.937 1.484) 7.094 1.515 ( 0.000 0.240 7.805) 7.809 1.557 ( 0.000 1.549 4.029) 4.316 1.589 ( -0.000 2.387 -0.871) 2.541 1.670 ( 0.000 2.895 -0.175) 2.901 1.744 ( 0.000 0.834 7.858) 7.902 1.859 ( 0.000 -1.414 2.167) 2.588 1.877 ( 0.000 0.608 0.453) 0.758 2.101 ( -0.000 -4.961 0.947) 5.050 2.131 ( -0.000 -3.859 -2.946) 4.855 2.218 ( 0.000 3.545 0.206) 3.551 2.238 ( 0.000 4.151 0.400) 4.171 2.303 ( 0.000 7.301 4.061) 8.354 2.774 ( -0.000 -2.512 0.076) 2.513 2.794 ( -0.000 -3.805 0.130) 3.807 2.838 ( -0.000 0.401 -1.503) 1.555 2.869 ( 0.000 2.427 0.429) 2.465 2.946 ( -0.000 -1.348 -1.353) 1.910 2.971 ( -0.000 0.656 -1.395) 1.542 3.017 ( -0.000 1.702 -1.614) 2.345 3.039 ( 0.000 -0.518 1.602) 1.683 3.247 ( -0.000 -0.490 -2.006) 2.065 3.301 ( -0.000 3.616 -1.646) 3.973 3.363 ( -0.000 -2.764 -1.819) 3.309 3.407 ( -0.000 1.092 -2.199) 2.455 3.603 ( 0.000 1.331 2.708) 3.017 3.865 ( -0.000 -2.417 -4.470) 5.081 5.489 ( -0.000 -0.764 -0.708) 1.042 5.511 ( 0.000 2.054 -0.258) 2.070 5.643 ( -0.000 -1.500 0.040) 1.500 5.656 ( -0.000 -0.054 -0.036) 0.065 7.017 ( -0.000 -0.452 0.020) 0.452 7.030 ( 0.000 0.706 0.040) 0.707 7.103 ( -0.000 -0.776 0.062) 0.779 7.104 ( 0.000 -0.212 0.298) 0.366 7.934 ( 0.000 -0.181 0.484) 0.517 7.940 ( 0.000 -0.029 0.154) 0.157 9.125 ( -0.000 0.429 -0.147) 0.454 9.134 ( 0.000 0.003 0.218) 0.218 11.431 ( -0.000 -0.043 -1.251) 1.252 11.490 ( 0.000 0.143 1.400) 1.407 12.448 ( -0.000 -0.168 -0.500) 0.527 12.454 ( -0.000 0.447 -0.392) 0.594 12.491 ( -0.000 -0.472 -0.258) 0.537 12.497 ( -0.000 0.024 -0.086) 0.089 12.582 ( 0.000 0.047 0.065) 0.080 12.587 ( 0.000 -0.008 0.115) 0.116 14.068 ( -0.000 -0.613 -0.132) 0.627 14.082 ( -0.000 -0.298 -0.104) 0.316 14.082 ( 0.000 0.681 0.024) 0.682 14.087 ( 0.000 0.298 0.013) 0.299 23.697 ( 0.000 -0.009 0.035) 0.036 23.701 ( 0.000 -0.068 0.086) 0.109 26.206 ( 0.000 3.107 -0.013) 3.107 26.210 ( 0.000 4.113 -0.253) 4.121 26.644 ( -0.000 -4.111 -0.990) 4.229 26.703 ( 0.000 1.541 0.354) 1.581 26.747 ( -0.000 0.079 -1.111) 1.114 26.766 ( 0.000 2.099 0.607) 2.185 27.039 ( 0.000 -6.708 8.296) 10.669 27.138 ( 0.000 1.655 10.632) 10.760 27.839 ( -0.000 2.074 -1.454) 2.533 28.034 ( -0.000 -1.170 -0.232) 1.193 ======================= Grid point 69 (24/44) ======================= q-point: (-0.57 0.29 0.14) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.35e-03 1.35e-03 1.35e-03 1.35e-03 1.35e-03 1.35e-03 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 Number of triplets: 172 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.750 ( -3.085 -9.731 -6.345) 12.019 0.850 ( -2.573 -2.416 -1.602) 3.876 0.896 ( -3.528 -2.826 -3.764) 5.882 0.930 ( -2.108 0.101 -2.583) 3.336 1.074 ( 2.486 -0.160 1.377) 2.847 1.136 ( 2.860 1.049 1.006) 3.208 1.226 ( 0.225 0.768 -1.289) 1.517 1.232 ( 1.505 1.057 -0.351) 1.872 1.381 ( 0.613 -1.856 0.547) 2.029 1.483 ( -1.553 -5.073 3.647) 6.438 1.549 ( -5.840 0.417 1.520) 6.050 1.592 ( -0.609 -2.039 -0.329) 2.153 1.668 ( -0.215 -0.375 7.306) 7.319 1.727 ( -0.546 5.031 4.504) 6.774 1.819 ( 0.383 -0.886 2.084) 2.296 1.876 ( -2.303 1.174 2.032) 3.288 1.900 ( -0.009 1.187 1.383) 1.823 2.034 ( -3.196 -2.886 -2.703) 5.084 2.081 ( -0.838 -3.589 -1.070) 3.837 2.209 ( -0.829 -0.771 -0.669) 1.315 2.286 ( 1.470 2.822 0.765) 3.273 2.410 ( -0.736 5.124 2.147) 5.604 2.744 ( -2.576 -1.098 0.197) 2.807 2.766 ( -1.560 -1.701 -0.064) 2.309 2.851 ( 3.490 0.946 0.470) 3.646 2.902 ( 1.175 -0.495 1.438) 1.922 2.928 ( 1.169 -0.219 -0.666) 1.363 2.960 ( 1.611 1.058 -1.658) 2.542 2.997 ( 0.460 1.275 -1.613) 2.107 3.049 ( 0.799 -1.721 -0.393) 1.938 3.236 ( 3.084 1.450 -0.297) 3.420 3.300 ( 1.425 3.168 -1.999) 4.008 3.325 ( -0.219 -0.638 -1.018) 1.221 3.380 ( 1.918 0.433 -2.588) 3.250 3.643 ( -0.779 0.283 1.917) 2.089 3.782 ( -2.525 -1.960 -2.745) 4.213 5.483 ( 1.739 -1.047 -0.406) 2.070 5.524 ( 0.150 2.916 0.044) 2.921 5.632 ( -0.157 -1.399 -0.321) 1.444 5.649 ( -0.609 -0.024 -0.330) 0.693 7.016 ( 0.105 -0.481 0.170) 0.520 7.038 ( 0.568 0.372 0.154) 0.697 7.091 ( -1.158 -1.021 -0.060) 1.545 7.108 ( 0.056 0.062 0.053) 0.099 7.939 ( -0.210 -0.409 0.326) 0.563 7.941 ( -0.288 -0.104 0.135) 0.335 9.128 ( 0.140 0.834 0.007) 0.846 9.137 ( 0.047 0.095 0.195) 0.222 11.413 ( -0.219 -0.119 -0.759) 0.798 11.508 ( -0.131 0.034 0.898) 0.908 12.441 ( 0.193 -0.029 -0.297) 0.356 12.454 ( 0.388 0.602 -0.257) 0.761 12.483 ( -0.164 -0.509 -0.242) 0.587 12.496 ( 0.136 0.064 -0.199) 0.250 12.583 ( -0.021 0.030 0.074) 0.083 12.588 ( -0.078 -0.033 0.090) 0.124 14.063 ( 0.086 -0.511 -0.089) 0.526 14.079 ( 0.045 -0.259 -0.118) 0.288 14.085 ( 0.009 0.353 -0.025) 0.354 14.090 ( 0.039 0.542 0.081) 0.550 23.697 ( -0.050 -0.037 0.033) 0.070 23.701 ( -0.060 -0.106 0.049) 0.131 26.238 ( 1.276 3.618 0.675) 3.895 26.242 ( 1.386 3.766 1.050) 4.148 26.593 ( -1.702 -4.757 -1.077) 5.166 26.719 ( 0.720 1.391 0.012) 1.567 26.733 ( -0.176 -0.496 -0.424) 0.676 26.799 ( 0.603 3.298 0.887) 3.468 27.059 ( -7.698 -7.810 3.492) 11.509 27.303 ( 4.361 -0.670 6.840) 8.140 27.855 ( 2.721 4.290 -0.191) 5.084 28.023 ( -0.616 -0.799 -0.110) 1.015 ======================= Grid point 70 (25/44) ======================= q-point: (-0.43 0.29 0.14) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.35e-03 1.35e-03 1.35e-03 1.35e-03 1.35e-03 1.35e-03 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 Number of triplets: 172 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.578 ( -6.053 -7.672 -2.448) 10.074 0.766 ( -6.026 -2.370 -2.586) 6.973 0.801 ( -4.012 -1.269 -1.268) 4.395 0.894 ( -1.310 -0.733 0.464) 1.571 1.090 ( 2.043 -3.054 -1.765) 4.076 1.185 ( 0.511 -1.003 -1.185) 1.634 1.190 ( 1.520 0.384 1.972) 2.520 1.237 ( -3.180 3.476 -1.015) 4.820 1.400 ( 2.022 -3.338 1.470) 4.170 1.498 ( -2.756 -0.578 0.261) 2.828 1.540 ( -3.009 -1.979 2.433) 4.346 1.550 ( -1.134 -0.497 -0.667) 1.406 1.730 ( -0.975 -1.520 1.025) 2.077 1.782 ( -2.160 1.833 1.016) 3.009 1.844 ( -0.305 -0.039 0.888) 0.940 1.907 ( -0.807 -0.035 3.017) 3.123 1.935 ( -0.848 0.322 1.011) 1.358 1.954 ( -2.916 1.839 -0.016) 3.447 2.061 ( -2.828 -3.923 3.534) 5.990 2.171 ( -0.136 -5.270 -2.180) 5.705 2.300 ( -1.353 -0.157 -0.057) 1.363 2.377 ( -8.949 2.525 -0.913) 9.343 2.737 ( 0.463 -0.109 -0.212) 0.521 2.758 ( 0.332 -0.130 0.123) 0.377 2.901 ( 0.984 -0.451 0.941) 1.434 2.923 ( 2.643 0.082 -0.051) 2.645 2.932 ( 0.626 1.318 -0.623) 1.586 2.954 ( 2.150 1.393 -1.991) 3.245 3.006 ( 0.545 0.568 1.324) 1.541 3.042 ( 2.928 -0.093 -0.429) 2.961 3.299 ( 3.575 2.722 -0.906) 4.584 3.301 ( 3.392 1.522 0.017) 3.718 3.316 ( 0.386 0.910 -0.871) 1.317 3.385 ( 7.468 1.327 -0.937) 7.643 3.652 ( -2.586 -1.166 1.635) 3.275 3.714 ( -4.401 -1.431 -0.768) 4.691 5.495 ( 2.854 -1.208 -0.012) 3.100 5.543 ( 0.322 3.033 0.118) 3.053 5.617 ( -0.069 -0.792 -0.763) 1.102 5.638 ( -0.526 0.353 -0.515) 0.816 7.018 ( 0.339 -0.639 0.193) 0.749 7.047 ( 0.638 0.058 0.219) 0.677 7.074 ( -1.150 -0.862 -0.132) 1.443 7.107 ( -0.357 0.468 -0.162) 0.611 7.937 ( -0.607 -0.282 0.108) 0.678 7.938 ( -0.358 -0.419 0.168) 0.576 9.134 ( 0.028 0.658 -0.004) 0.659 9.141 ( 0.167 0.219 -0.061) 0.282 11.403 ( -0.459 -0.196 0.059) 0.503 11.515 ( -0.425 -0.186 0.245) 0.524 12.443 ( 0.551 0.111 0.016) 0.563 12.458 ( 0.475 0.642 -0.130) 0.810 12.478 ( 0.212 -0.342 -0.045) 0.405 12.493 ( 0.140 0.181 -0.320) 0.394 12.584 ( -0.079 -0.022 0.064) 0.105 12.588 ( -0.165 -0.068 0.035) 0.182 14.063 ( 0.390 -0.258 0.009) 0.468 14.076 ( 0.084 -0.119 -0.099) 0.176 14.086 ( -0.071 0.164 -0.008) 0.179 14.094 ( -0.060 0.403 -0.007) 0.408 23.697 ( -0.086 -0.061 0.034) 0.111 23.701 ( -0.082 -0.096 0.026) 0.129 26.275 ( 0.117 2.101 1.343) 2.496 26.311 ( 2.493 2.864 2.956) 4.812 26.540 ( -1.867 -4.587 -0.226) 4.958 26.721 ( -0.139 0.139 -0.438) 0.480 26.732 ( 0.301 0.318 0.163) 0.467 26.821 ( -1.428 2.596 -0.245) 2.973 26.965 ( -7.944 -5.975 -0.459) 9.951 27.406 ( 6.325 -1.032 -0.551) 6.432 27.913 ( 4.707 4.689 -0.267) 6.649 28.008 ( -0.666 -0.148 -0.926) 1.150 ======================= Grid point 71 (26/44) ======================= q-point: (-0.29 0.29 0.14) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.35e-03 1.35e-03 1.35e-03 1.35e-03 1.35e-03 1.35e-03 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 Number of triplets: 172 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.529 ( -6.962 -2.542 7.280) 10.389 0.671 ( -9.044 -0.412 0.316) 9.059 0.758 ( -3.294 -0.482 0.914) 3.452 0.918 ( 0.022 -1.261 3.852) 4.053 1.036 ( -2.690 -2.712 -1.445) 4.084 1.163 ( -1.402 -3.658 1.444) 4.175 1.195 ( -6.543 3.363 1.220) 7.457 1.279 ( 5.713 2.159 2.204) 6.492 1.403 ( 2.046 -3.042 -2.055) 4.203 1.436 ( 0.904 0.385 -6.302) 6.379 1.482 ( -5.623 -2.287 -0.916) 6.139 1.580 ( 1.398 -0.403 0.162) 1.464 1.692 ( 0.582 -1.771 -2.372) 3.017 1.772 ( -0.508 1.733 -1.720) 2.494 1.833 ( -1.919 -1.371 -0.199) 2.367 1.871 ( -3.537 0.075 -1.903) 4.018 1.937 ( -3.125 -2.744 2.349) 4.776 2.029 ( -3.791 -3.154 4.061) 6.388 2.061 ( -0.977 -3.323 1.227) 3.674 2.123 ( -2.167 -1.491 3.959) 4.753 2.246 ( -5.884 2.048 -1.085) 6.324 2.345 ( -1.512 1.954 0.719) 2.573 2.744 ( 1.670 -0.574 0.089) 1.769 2.764 ( 0.890 0.719 -0.061) 1.145 2.896 ( 0.368 -1.297 -0.815) 1.575 2.912 ( 0.793 -0.309 -2.082) 2.250 2.949 ( 1.540 1.891 -0.243) 2.451 2.951 ( 1.230 1.785 -1.116) 2.438 3.030 ( 0.003 -0.379 0.933) 1.007 3.104 ( 4.053 1.706 2.171) 4.904 3.305 ( 1.835 0.284 -0.883) 2.056 3.319 ( 1.736 0.972 -0.356) 2.021 3.336 ( 1.442 2.914 0.052) 3.251 3.468 ( 7.322 0.774 -2.221) 7.691 3.659 ( -5.680 -1.112 0.870) 5.852 3.679 ( 2.055 -0.952 4.619) 5.144 5.517 ( 2.556 -0.926 0.307) 2.736 5.561 ( 0.575 1.865 -0.280) 1.971 5.599 ( -0.155 0.704 -1.251) 1.444 5.630 ( 0.112 0.302 -0.381) 0.499 7.021 ( 0.346 -0.372 0.177) 0.538 7.057 ( 0.555 -0.078 0.214) 0.600 7.059 ( -0.747 -0.565 -0.043) 0.937 7.101 ( -0.509 0.496 -0.433) 0.832 7.930 ( -0.878 -0.316 0.088) 0.938 7.935 ( -0.246 -0.368 0.124) 0.460 9.134 ( -0.142 0.212 -0.133) 0.288 9.137 ( -0.147 0.126 -0.549) 0.582 11.405 ( -0.598 -0.226 0.916) 1.117 11.507 ( -0.573 -0.325 -0.362) 0.752 12.452 ( 0.777 0.057 0.242) 0.816 12.463 ( 0.181 0.577 0.014) 0.605 12.481 ( 0.741 -0.265 -0.070) 0.790 12.491 ( 0.173 0.510 -0.260) 0.598 12.584 ( -0.118 -0.070 0.055) 0.148 12.586 ( -0.233 -0.094 -0.025) 0.253 14.068 ( 0.623 -0.027 0.086) 0.629 14.075 ( 0.104 0.032 -0.103) 0.150 14.085 ( -0.137 0.024 0.030) 0.143 14.093 ( -0.162 0.199 -0.074) 0.267 23.697 ( -0.087 -0.068 0.048) 0.120 23.700 ( -0.101 -0.077 0.004) 0.127 26.301 ( -1.604 0.015 1.773) 2.391 26.401 ( 2.449 -0.702 4.189) 4.903 26.513 ( -1.458 -2.927 1.699) 3.685 26.715 ( -0.504 -0.039 0.083) 0.512 26.733 ( -0.194 0.762 -0.632) 1.009 26.780 ( -5.203 -0.064 -1.144) 5.328 26.883 ( -1.818 -1.019 -1.936) 2.844 27.331 ( 0.178 -1.057 -13.753) 13.794 27.971 ( 5.880 3.031 -1.043) 6.697 27.978 ( -0.734 0.405 -1.943) 2.116 ======================= Grid point 72 (27/44) ======================= q-point: (-0.14 0.29 0.14) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.35e-03 1.35e-03 1.35e-03 1.35e-03 1.35e-03 1.35e-03 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 Number of triplets: 172 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.589 ( -8.795 -3.197 6.526) 11.409 0.644 ( -8.454 4.113 8.078) 12.395 0.792 ( 1.789 2.237 3.774) 4.738 0.957 ( -4.895 -3.445 3.931) 7.161 1.044 ( 3.148 3.549 4.116) 6.280 1.184 ( 1.122 -2.362 3.480) 4.352 1.211 ( -2.071 3.577 2.759) 4.969 1.310 ( 1.647 -2.858 -3.849) 5.069 1.339 ( -0.242 -1.336 -4.742) 4.933 1.383 ( -3.272 -1.232 -1.639) 3.861 1.389 ( -0.093 0.076 -2.281) 2.284 1.575 ( 3.151 -0.846 -0.801) 3.359 1.671 ( -0.694 -2.458 -0.534) 2.609 1.734 ( 0.959 2.084 -4.570) 5.114 1.787 ( -3.435 -1.266 -1.697) 4.035 1.801 ( -3.075 -0.954 -2.511) 4.083 1.919 ( -2.345 -3.748 1.861) 4.797 1.956 ( 0.965 -10.235 -0.313) 10.285 2.129 ( -1.372 1.222 2.879) 3.415 2.174 ( -6.770 6.655 5.299) 10.872 2.228 ( -2.633 1.077 1.924) 3.435 2.350 ( -0.868 0.247 -0.123) 0.911 2.746 ( 2.252 -1.140 -1.173) 2.783 2.783 ( 2.949 0.385 -1.131) 3.182 2.885 ( -0.384 -1.651 1.613) 2.340 2.900 ( 1.975 0.470 -1.404) 2.468 2.939 ( -0.866 1.784 -1.309) 2.376 2.978 ( 2.074 2.499 -0.427) 3.275 3.034 ( -0.465 0.524 -0.012) 0.700 3.152 ( 1.554 0.656 -0.903) 1.913 3.317 ( 1.787 0.139 0.044) 1.793 3.337 ( 0.753 -0.865 -0.123) 1.154 3.365 ( 0.735 2.369 0.513) 2.533 3.441 ( 0.013 -0.561 -2.102) 2.176 3.611 ( -7.153 -0.455 1.136) 7.257 3.829 ( 11.579 -0.353 3.687) 12.157 5.534 ( 0.567 -0.362 0.178) 0.696 5.552 ( -0.184 0.754 -1.692) 1.861 5.597 ( 0.945 1.757 -0.069) 1.996 5.632 ( 0.836 -0.326 0.121) 0.906 7.025 ( 0.022 0.299 -0.040) 0.302 7.049 ( -0.022 -0.615 -0.193) 0.645 7.068 ( 0.215 0.265 0.542) 0.640 7.092 ( -0.221 0.034 -0.299) 0.373 7.923 ( -0.766 -0.230 0.172) 0.817 7.934 ( -0.103 -0.270 0.119) 0.313 9.127 ( -0.117 -0.030 -0.304) 0.327 9.131 ( -0.208 0.002 -0.114) 0.238 11.419 ( -0.531 -0.176 1.495) 1.596 11.492 ( -0.419 -0.283 -0.815) 0.959 12.461 ( 0.512 -0.139 0.137) 0.548 12.468 ( 0.026 0.461 -0.053) 0.464 12.484 ( 0.720 -0.034 -0.070) 0.724 12.495 ( 0.390 0.482 -0.112) 0.630 12.583 ( -0.213 -0.079 -0.011) 0.227 12.583 ( -0.097 -0.077 0.062) 0.139 14.074 ( 0.225 0.212 -0.118) 0.331 14.076 ( 0.479 0.037 0.021) 0.481 14.085 ( -0.211 -0.108 0.093) 0.255 14.091 ( -0.183 0.048 -0.078) 0.204 23.697 ( -0.052 -0.057 0.069) 0.104 23.698 ( -0.107 -0.069 -0.016) 0.128 26.292 ( -3.752 -1.677 0.562) 4.148 26.442 ( 1.017 -8.341 1.028) 8.465 26.571 ( -0.937 2.647 6.295) 6.893 26.708 ( -3.576 2.350 -1.737) 4.618 26.717 ( -0.675 0.262 1.041) 1.268 26.729 ( -3.067 0.261 -0.205) 3.085 26.840 ( -0.034 0.294 -2.483) 2.501 26.996 ( -10.685 -2.473 -14.789) 18.412 27.942 ( -0.590 0.731 -1.982) 2.193 28.016 ( 5.514 1.362 -1.340) 5.835 ======================= Grid point 76 (28/44) ======================= q-point: ( 0.43 -0.57 0.14) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.35e-03 1.35e-03 1.35e-03 1.35e-03 1.35e-03 1.35e-03 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 Number of triplets: 100 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.624 ( -0.000 -10.011 -2.867) 10.413 0.815 ( -0.000 -3.057 -1.043) 3.230 0.872 ( -0.000 -2.641 0.097) 2.643 0.910 ( -0.000 1.979 -2.491) 3.182 1.070 ( -0.000 -0.777 -0.276) 0.825 1.146 ( -0.000 2.487 -1.180) 2.753 1.182 ( -0.000 4.634 -3.045) 5.545 1.226 ( 0.000 -3.645 2.299) 4.309 1.401 ( 0.000 -3.451 2.323) 4.160 1.508 ( -0.000 -1.858 -2.268) 2.932 1.560 ( 0.000 -1.623 0.711) 1.771 1.608 ( 0.000 -1.340 2.136) 2.521 1.744 ( -0.000 -1.343 0.348) 1.387 1.821 ( -0.000 -0.280 -0.165) 0.325 1.832 ( 0.000 1.502 4.335) 4.587 1.914 ( 0.000 0.411 2.770) 2.800 1.942 ( 0.000 0.292 0.687) 0.747 1.985 ( 0.000 2.453 0.407) 2.487 2.080 ( 0.000 -5.595 1.914) 5.913 2.173 ( -0.000 -5.998 -1.603) 6.208 2.327 ( 0.000 3.083 1.902) 3.623 2.500 ( 0.000 6.051 2.144) 6.420 2.745 ( -0.000 -0.926 -1.240) 1.547 2.751 ( -0.000 -1.145 -0.859) 1.431 2.857 ( 0.000 2.493 2.057) 3.231 2.895 ( -0.000 -0.223 -2.087) 2.099 2.905 ( -0.000 -0.858 -0.798) 1.172 2.940 ( 0.000 0.109 0.088) 0.141 3.002 ( 0.000 0.674 1.539) 1.680 3.010 ( -0.000 -3.908 -1.870) 4.332 3.228 ( 0.000 3.259 0.444) 3.289 3.279 ( -0.000 1.659 -1.481) 2.224 3.318 ( 0.000 2.452 -0.615) 2.528 3.332 ( -0.000 0.223 -2.231) 2.242 3.677 ( 0.000 -0.706 1.666) 1.809 3.756 ( -0.000 -0.842 -1.021) 1.324 5.465 ( -0.000 -0.969 -0.028) 0.970 5.542 ( 0.000 2.906 0.293) 2.921 5.618 ( -0.000 -0.892 -0.780) 1.185 5.643 ( -0.000 0.205 -0.816) 0.841 7.016 ( 0.000 -0.929 0.341) 0.989 7.039 ( 0.000 0.013 0.255) 0.256 7.088 ( -0.000 -1.037 -0.255) 1.068 7.109 ( 0.000 0.499 -0.114) 0.512 7.941 ( -0.000 -0.658 0.197) 0.687 7.944 ( 0.000 -0.125 0.119) 0.172 9.134 ( 0.000 1.185 -0.023) 1.185 9.139 ( -0.000 0.210 -0.104) 0.234 11.408 ( 0.000 -0.140 0.073) 0.157 11.519 ( 0.000 -0.138 0.306) 0.336 12.437 ( -0.000 -0.021 -0.034) 0.039 12.453 ( 0.000 0.797 -0.033) 0.798 12.477 ( -0.000 -0.575 -0.240) 0.623 12.492 ( -0.000 0.223 -0.284) 0.361 12.585 ( 0.000 -0.008 0.078) 0.079 12.590 ( 0.000 -0.046 0.040) 0.061 14.059 ( -0.000 -0.568 0.008) 0.568 14.075 ( -0.000 -0.199 -0.082) 0.216 14.086 ( 0.000 0.321 -0.042) 0.324 14.094 ( 0.000 0.632 -0.004) 0.632 23.698 ( 0.000 -0.060 0.036) 0.070 23.701 ( -0.000 -0.140 0.020) 0.142 26.280 ( 0.000 2.632 2.456) 3.600 26.281 ( 0.000 4.059 2.380) 4.705 26.557 ( -0.000 -6.229 -0.469) 6.247 26.719 ( -0.000 1.318 -0.484) 1.404 26.732 ( 0.000 -0.452 0.446) 0.635 26.829 ( 0.000 4.971 0.164) 4.974 27.079 ( -0.000 -9.481 -0.610) 9.501 27.314 ( -0.000 -1.531 -0.681) 1.676 27.869 ( 0.000 5.556 -0.357) 5.567 28.014 ( -0.000 0.031 -1.124) 1.124 ======================= Grid point 78 (29/44) ======================= q-point: (-0.43 0.43 0.14) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.35e-03 1.35e-03 1.35e-03 1.35e-03 1.35e-03 1.35e-03 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 Number of triplets: 172 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.596 ( -0.948 -4.100 4.808) 6.389 0.792 ( -3.188 -0.772 0.716) 3.358 0.835 ( -6.026 1.333 -0.471) 6.190 0.914 ( 1.639 -0.106 2.047) 2.624 1.044 ( -1.001 -1.438 -1.790) 2.505 1.137 ( 2.774 -1.646 -1.413) 3.521 1.194 ( 3.119 5.299 0.080) 6.150 1.264 ( 0.014 -0.394 2.326) 2.359 1.395 ( -0.701 -3.989 -0.582) 4.092 1.420 ( 0.541 0.877 -6.702) 6.781 1.572 ( -0.392 -1.324 0.716) 1.555 1.604 ( -3.608 -1.849 0.312) 4.066 1.686 ( -0.689 -2.763 -3.524) 4.531 1.809 ( -2.850 0.002 -0.255) 2.861 1.840 ( 0.403 -2.168 -0.966) 2.408 1.954 ( -4.024 1.161 2.443) 4.848 1.969 ( -0.873 -2.107 2.894) 3.685 2.052 ( 0.304 -1.043 2.468) 2.696 2.089 ( 0.537 -6.103 1.838) 6.396 2.127 ( 0.073 -2.971 2.617) 3.960 2.344 ( -4.251 0.415 1.025) 4.393 2.471 ( -9.681 2.116 -1.132) 9.974 2.731 ( -0.176 0.130 -0.149) 0.265 2.743 ( 1.164 -0.008 -0.665) 1.340 2.857 ( 2.011 0.696 -2.586) 3.349 2.888 ( 1.441 -0.472 -1.796) 2.350 2.919 ( 2.490 1.265 -0.228) 2.802 2.964 ( -0.446 1.207 1.298) 1.828 2.989 ( 6.354 -0.606 0.352) 6.392 3.031 ( 0.189 -0.577 1.523) 1.640 3.274 ( 1.327 2.138 -0.599) 2.587 3.280 ( 2.858 2.840 0.376) 4.047 3.313 ( 0.369 1.706 0.143) 1.751 3.337 ( 3.014 2.011 -0.217) 3.630 3.687 ( -1.082 -2.034 1.404) 2.698 3.740 ( -2.364 0.231 0.485) 2.424 5.472 ( 1.623 -0.740 0.484) 1.849 5.559 ( -0.092 1.925 0.237) 1.941 5.600 ( -0.016 0.200 -1.059) 1.077 5.629 ( -0.014 0.773 -1.068) 1.319 7.018 ( 0.045 -0.980 0.546) 1.123 7.045 ( 0.485 -0.305 0.311) 0.652 7.075 ( -0.763 -0.496 -0.286) 0.954 7.107 ( -0.114 0.537 -0.463) 0.718 7.939 ( -0.132 -0.645 0.103) 0.667 7.942 ( -0.396 -0.226 0.069) 0.461 9.136 ( -0.037 0.341 -0.293) 0.451 9.138 ( 0.050 0.697 -0.281) 0.753 11.414 ( -0.279 -0.192 0.923) 0.983 11.516 ( -0.263 -0.383 -0.389) 0.606 12.441 ( 0.354 0.037 0.258) 0.440 12.460 ( 0.160 0.858 0.154) 0.886 12.472 ( 0.261 -0.428 -0.130) 0.518 12.489 ( 0.072 0.426 -0.351) 0.557 12.585 ( -0.053 -0.079 0.058) 0.112 12.589 ( -0.101 -0.077 -0.017) 0.128 14.059 ( 0.274 -0.337 0.133) 0.454 14.074 ( 0.050 -0.039 -0.060) 0.087 14.087 ( -0.040 0.218 -0.023) 0.222 14.096 ( -0.077 0.418 -0.123) 0.443 23.698 ( -0.055 -0.078 0.042) 0.105 23.701 ( -0.026 -0.113 0.008) 0.116 26.328 ( -1.512 0.704 3.394) 3.781 26.360 ( 2.019 0.647 4.128) 4.641 26.525 ( -0.163 -5.095 0.633) 5.137 26.718 ( -0.001 0.685 -0.265) 0.735 26.738 ( -0.202 -0.002 0.486) 0.526 26.842 ( -1.179 4.690 -1.437) 5.045 26.963 ( -5.609 -6.737 -3.594) 9.475 27.271 ( 4.458 -1.006 -7.635) 8.898 27.890 ( 2.466 3.869 -1.317) 4.773 27.989 ( -0.357 1.040 -2.103) 2.373 ======================= Grid point 79 (30/44) ======================= q-point: (-0.29 0.43 0.14) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.35e-03 1.35e-03 1.35e-03 1.35e-03 1.35e-03 1.35e-03 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 Number of triplets: 172 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.694 ( -1.512 0.901 8.011) 8.202 0.767 ( -6.114 3.794 1.059) 7.273 0.798 ( -2.127 0.975 0.350) 2.366 0.981 ( 3.006 2.569 -0.699) 4.016 1.001 ( -2.574 -2.486 3.117) 4.746 1.137 ( 3.187 -1.514 -0.776) 3.612 1.268 ( 0.294 -1.463 -1.259) 1.953 1.276 ( 2.455 4.182 1.581) 5.100 1.341 ( -0.142 -2.239 -3.712) 4.337 1.348 ( -0.152 1.917 -0.973) 2.155 1.536 ( -0.431 -1.183 -4.021) 4.213 1.553 ( -4.991 -1.204 0.545) 5.163 1.647 ( -1.012 -3.740 1.428) 4.129 1.764 ( -2.678 -0.238 -1.008) 2.871 1.832 ( -2.008 -2.867 0.765) 3.583 1.903 ( -6.455 -1.978 -1.938) 7.024 1.952 ( -2.981 -7.926 -1.723) 8.642 1.971 ( -1.058 -7.609 -1.937) 7.923 2.144 ( 0.426 -1.261 4.448) 4.643 2.214 ( 1.415 1.067 3.637) 4.046 2.307 ( -5.995 2.532 1.443) 6.666 2.404 ( -4.775 1.438 0.227) 4.992 2.720 ( 0.042 -0.576 -1.262) 1.388 2.738 ( 1.942 -0.996 -1.341) 2.561 2.858 ( 2.717 1.482 -0.953) 3.238 2.875 ( 1.351 0.204 -0.811) 1.588 2.944 ( 1.744 1.399 0.572) 2.308 2.964 ( -1.496 1.076 -0.017) 1.842 3.039 ( 0.304 -0.081 0.442) 0.543 3.079 ( 6.169 1.674 -0.233) 6.397 3.292 ( 1.385 0.949 0.561) 1.770 3.303 ( 1.470 1.509 -0.216) 2.117 3.348 ( 0.997 2.943 0.746) 3.196 3.394 ( 5.117 0.948 -0.192) 5.208 3.702 ( 2.132 -2.854 2.227) 4.201 3.725 ( -4.836 1.213 1.007) 5.086 5.499 ( 2.392 -0.391 0.861) 2.572 5.558 ( -0.621 0.544 -0.955) 1.262 5.595 ( 0.222 1.662 -0.204) 1.689 5.619 ( 0.272 0.882 -0.852) 1.256 7.024 ( 0.133 -0.583 0.637) 0.874 7.050 ( 0.065 -0.609 -0.154) 0.632 7.066 ( -0.275 0.127 0.266) 0.403 7.098 ( -0.328 0.424 -0.722) 0.899 7.936 ( -0.134 -0.520 0.065) 0.541 7.937 ( -0.658 -0.280 0.033) 0.715 9.130 ( -0.142 0.109 -0.352) 0.395 9.135 ( -0.147 0.239 -0.322) 0.427 11.429 ( -0.496 -0.238 1.485) 1.583 11.499 ( -0.352 -0.506 -0.983) 1.160 12.451 ( 0.531 -0.013 0.399) 0.665 12.467 ( 0.068 0.594 0.008) 0.598 12.473 ( 0.463 -0.047 0.067) 0.470 12.488 ( 0.302 0.650 -0.300) 0.777 12.585 ( -0.079 -0.133 0.038) 0.160 12.587 ( -0.184 -0.098 -0.039) 0.212 14.064 ( 0.499 -0.087 0.207) 0.547 14.074 ( 0.034 0.168 -0.106) 0.201 14.087 ( -0.082 0.062 0.047) 0.113 14.094 ( -0.110 0.162 -0.163) 0.255 23.698 ( -0.071 -0.091 0.052) 0.127 23.700 ( -0.066 -0.087 -0.017) 0.110 26.358 ( -3.237 -2.015 3.144) 4.942 26.418 ( 1.043 -7.550 2.315) 7.966 26.554 ( 1.981 0.200 4.686) 5.091 26.719 ( 0.168 0.843 -0.091) 0.864 26.743 ( -1.096 0.432 0.649) 1.345 26.806 ( -4.131 2.329 -1.973) 5.136 26.848 ( -1.390 -1.662 -3.342) 3.983 27.108 ( -1.543 0.081 -13.913) 13.999 27.918 ( 4.515 1.691 -0.900) 4.904 27.957 ( -0.746 1.968 -2.080) 2.959 ======================= Grid point 80 (31/44) ======================= q-point: (-0.14 0.43 0.14) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.35e-03 1.35e-03 1.35e-03 1.35e-03 1.35e-03 1.35e-03 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 Number of triplets: 172 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.732 ( -6.196 -0.160 3.645) 7.191 0.798 ( 1.561 1.264 0.660) 2.114 0.855 ( -0.953 5.779 5.582) 8.091 0.961 ( 4.266 2.726 -2.821) 5.795 1.081 ( 1.102 1.478 3.896) 4.310 1.143 ( 2.803 1.278 -2.879) 4.216 1.254 ( 0.969 -1.078 0.946) 1.731 1.270 ( -1.132 -0.277 -1.861) 2.196 1.306 ( -1.607 1.014 -0.874) 2.091 1.346 ( 1.084 -2.677 -1.942) 3.480 1.514 ( -8.231 -1.244 5.349) 9.894 1.540 ( 4.902 1.162 1.871) 5.375 1.627 ( -2.682 -2.727 -0.679) 3.885 1.720 ( -5.025 -8.287 -2.401) 9.984 1.748 ( -3.005 -1.477 -1.034) 3.504 1.799 ( -2.758 -1.162 -2.924) 4.184 1.894 ( 1.381 -8.214 1.368) 8.441 1.906 ( -0.672 -3.761 -2.048) 4.336 2.194 ( -1.659 1.692 2.168) 3.211 2.239 ( 1.559 -0.156 -0.821) 1.769 2.337 ( -4.851 3.652 3.848) 7.188 2.386 ( -2.159 0.516 0.419) 2.259 2.699 ( 0.748 -1.028 -0.868) 1.539 2.725 ( 2.810 -1.660 -1.831) 3.742 2.880 ( 0.757 2.470 -0.254) 2.596 2.890 ( 2.193 0.242 0.405) 2.243 2.951 ( -2.048 1.256 -0.177) 2.409 2.970 ( 1.539 0.350 0.046) 1.579 3.052 ( -0.920 2.590 0.947) 2.907 3.105 ( 3.183 0.777 -2.233) 3.965 3.311 ( 0.666 0.290 0.439) 0.848 3.321 ( 0.521 -0.657 -0.498) 0.975 3.383 ( 0.353 2.547 0.699) 2.665 3.407 ( 1.861 0.592 -0.943) 2.169 3.692 ( -6.872 1.953 0.415) 7.156 3.767 ( 7.909 -3.426 1.148) 8.695 5.531 ( 1.029 -0.034 0.570) 1.177 5.536 ( -0.176 1.128 -1.101) 1.586 5.604 ( -0.397 1.715 0.068) 1.762 5.620 ( 1.489 -0.316 -0.060) 1.523 7.031 ( -0.664 0.280 0.129) 0.732 7.041 ( 0.447 -0.737 -0.130) 0.872 7.077 ( 0.014 0.271 0.502) 0.571 7.086 ( 0.151 0.081 -0.457) 0.488 7.930 ( -0.614 -0.183 0.071) 0.644 7.934 ( 0.015 -0.450 0.049) 0.453 9.126 ( -0.171 -0.024 0.057) 0.182 9.130 ( -0.030 -0.092 -0.196) 0.218 11.448 ( -0.523 -0.223 1.644) 1.740 11.475 ( -0.168 -0.439 -1.353) 1.432 12.460 ( 0.288 -0.032 0.305) 0.421 12.465 ( -0.002 0.148 -0.421) 0.446 12.483 ( 0.460 0.460 0.415) 0.771 12.490 ( 0.407 0.505 -0.340) 0.732 12.584 ( -0.178 -0.085 -0.015) 0.198 12.584 ( -0.045 -0.138 0.040) 0.151 14.072 ( 0.170 0.278 -0.031) 0.327 14.073 ( 0.320 0.139 -0.014) 0.349 14.088 ( -0.150 -0.096 0.155) 0.236 14.091 ( -0.092 -0.039 -0.145) 0.176 23.698 ( -0.039 -0.089 0.058) 0.113 23.698 ( -0.083 -0.081 -0.037) 0.121 26.337 ( -5.883 -2.745 0.882) 6.552 26.392 ( 0.340 -8.351 -0.591) 8.379 26.688 ( 2.498 1.241 6.941) 7.480 26.728 ( -1.109 3.174 -1.216) 3.575 26.746 ( -0.670 0.182 1.502) 1.655 26.763 ( -2.963 0.524 0.468) 3.045 26.800 ( 0.460 -0.067 -1.370) 1.447 26.866 ( -3.911 -0.934 -9.019) 9.874 27.931 ( -1.433 2.400 -1.272) 3.071 27.957 ( 4.790 0.343 -0.322) 4.813 ======================= Grid point 85 (32/44) ======================= q-point: (-0.43 0.57 0.14) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.35e-03 1.35e-03 1.35e-03 1.35e-03 1.35e-03 1.35e-03 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 Number of triplets: 100 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.694 ( 0.000 0.495 7.357) 7.373 0.814 ( -0.000 0.442 -0.257) 0.511 0.860 ( -0.000 4.602 -2.690) 5.331 0.935 ( 0.000 1.567 0.980) 1.848 1.034 ( 0.000 -1.850 1.219) 2.215 1.103 ( -0.000 -3.528 0.581) 3.576 1.231 ( 0.000 5.214 3.073) 6.053 1.270 ( -0.000 -1.639 -1.621) 2.305 1.344 ( -0.000 -1.930 -3.601) 4.086 1.356 ( 0.000 2.778 -0.887) 2.916 1.529 ( -0.000 0.487 -7.571) 7.586 1.568 ( -0.000 1.178 -1.000) 1.545 1.691 ( 0.000 -5.253 3.849) 6.512 1.789 ( -0.000 -2.404 -1.274) 2.721 1.863 ( 0.000 -2.289 3.534) 4.211 1.956 ( -0.000 -7.387 -2.959) 7.957 1.976 ( -0.000 -9.941 -3.245) 10.458 2.047 ( 0.000 1.858 2.501) 3.115 2.074 ( -0.000 -4.607 1.554) 4.862 2.221 ( 0.000 2.293 5.592) 6.044 2.368 ( -0.000 -2.341 -0.161) 2.346 2.473 ( -0.000 -1.520 -4.107) 4.379 2.728 ( -0.000 -0.187 -0.967) 0.985 2.735 ( 0.000 0.636 -0.121) 0.648 2.823 ( -0.000 -0.347 -2.203) 2.231 2.851 ( 0.000 3.156 1.089) 3.339 2.912 ( 0.000 0.507 0.276) 0.577 2.969 ( 0.000 1.189 -0.054) 1.190 2.991 ( 0.000 1.578 1.157) 1.957 3.047 ( 0.000 -0.395 1.132) 1.199 3.272 ( 0.000 2.592 -0.395) 2.622 3.300 ( 0.000 0.553 1.713) 1.800 3.332 ( 0.000 2.602 -0.295) 2.619 3.340 ( 0.000 4.071 1.491) 4.335 3.693 ( -0.000 -3.360 0.626) 3.418 3.771 ( 0.000 2.065 1.179) 2.378 5.475 ( 0.000 -0.333 1.058) 1.109 5.567 ( -0.000 -0.072 -0.105) 0.127 5.586 ( -0.000 1.277 -1.104) 1.688 5.620 ( -0.000 2.091 -0.848) 2.257 7.023 ( 0.000 -1.113 0.687) 1.308 7.046 ( 0.000 -0.524 0.336) 0.623 7.074 ( -0.000 0.291 -0.233) 0.373 7.100 ( -0.000 0.330 -0.713) 0.786 7.937 ( -0.000 -0.632 0.033) 0.633 7.944 ( -0.000 -0.291 0.003) 0.291 9.131 ( -0.000 0.230 -0.319) 0.393 9.136 ( -0.000 0.404 -0.393) 0.564 11.434 ( 0.000 -0.260 1.481) 1.504 11.502 ( -0.000 -0.606 -1.058) 1.220 12.445 ( 0.000 0.054 0.474) 0.477 12.465 ( 0.000 0.166 -0.026) 0.168 12.470 ( 0.000 0.497 0.263) 0.562 12.485 ( -0.000 0.642 -0.418) 0.767 12.586 ( -0.000 -0.155 0.028) 0.157 12.588 ( -0.000 -0.101 -0.047) 0.111 14.059 ( 0.000 -0.164 0.255) 0.303 14.073 ( 0.000 0.119 -0.032) 0.123 14.088 ( 0.000 0.183 -0.012) 0.183 14.095 ( -0.000 0.201 -0.214) 0.294 23.699 ( 0.000 -0.092 0.043) 0.102 23.700 ( -0.000 -0.091 -0.007) 0.091 26.392 ( 0.000 -5.057 2.533) 5.656 26.409 ( 0.000 -4.510 5.842) 7.381 26.529 ( 0.000 -0.228 2.181) 2.193 26.717 ( -0.000 0.458 -0.293) 0.544 26.753 ( 0.000 -0.030 1.244) 1.244 26.833 ( -0.000 3.508 -3.066) 4.659 26.886 ( -0.000 -3.803 -4.875) 6.183 27.104 ( -0.000 1.012 -10.902) 10.949 27.874 ( -0.000 1.957 -0.840) 2.130 27.964 ( -0.000 2.551 -2.119) 3.316 ======================= Grid point 87 (33/44) ======================= q-point: (-0.29 0.57 0.14) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.35e-03 1.35e-03 1.35e-03 1.35e-03 1.35e-03 1.35e-03 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 Number of triplets: 172 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.787 ( -0.227 -0.294 -2.450) 2.479 0.800 ( -0.326 -0.148 2.462) 2.488 0.840 ( 0.148 5.787 0.036) 5.789 0.928 ( 0.207 4.072 -2.949) 5.032 1.079 ( 1.080 -0.282 3.122) 3.315 1.102 ( 0.197 -1.473 0.940) 1.759 1.245 ( -0.705 -1.332 0.433) 1.568 1.272 ( 1.172 -1.577 -0.641) 2.066 1.322 ( 0.610 1.483 -1.179) 1.990 1.361 ( -2.591 1.424 -0.016) 2.956 1.464 ( 2.858 3.694 0.084) 4.671 1.556 ( -0.127 4.621 -2.417) 5.216 1.719 ( -2.915 -5.928 4.840) 8.189 1.770 ( -0.648 -3.298 -0.076) 3.362 1.798 ( -1.278 -13.114 -5.866) 14.423 1.853 ( -1.586 -9.205 -4.797) 10.501 1.900 ( -2.427 -2.459 3.073) 4.624 1.999 ( -8.753 -1.353 -0.067) 8.857 2.150 ( 6.524 -0.922 1.719) 6.810 2.263 ( -4.126 -0.296 0.493) 4.166 2.352 ( 1.790 -2.145 0.161) 2.799 2.398 ( 1.148 -1.775 -3.215) 3.848 2.709 ( -1.583 -0.063 -0.306) 1.614 2.722 ( -1.755 0.775 0.088) 1.921 2.837 ( 2.711 2.095 0.734) 3.504 2.882 ( -0.937 2.554 0.681) 2.804 2.938 ( 2.217 0.290 0.383) 2.268 2.969 ( 0.782 0.944 -0.972) 1.565 3.023 ( 2.831 0.687 0.446) 2.947 3.070 ( -0.286 1.688 1.429) 2.230 3.290 ( 1.558 2.743 -0.022) 3.154 3.318 ( -1.223 0.423 1.013) 1.643 3.356 ( 2.239 0.831 0.513) 2.442 3.387 ( 0.485 3.749 0.754) 3.855 3.684 ( 1.668 -4.478 0.331) 4.790 3.790 ( -3.274 4.043 0.718) 5.252 5.500 ( 1.220 -0.104 1.402) 1.861 5.552 ( -0.997 0.067 -0.882) 1.333 5.588 ( 1.485 1.190 -0.472) 1.960 5.621 ( -0.605 2.188 -0.274) 2.287 7.027 ( 0.322 -1.044 0.393) 1.161 7.048 ( -0.239 -0.394 0.087) 0.469 7.074 ( -0.264 0.522 0.270) 0.644 7.090 ( -0.037 0.381 -0.762) 0.853 7.934 ( -0.004 -0.611 -0.036) 0.612 7.940 ( -0.342 -0.312 -0.053) 0.466 9.129 ( -0.071 0.134 -0.075) 0.170 9.130 ( -0.033 0.029 -0.356) 0.359 11.456 ( -0.253 -0.348 1.583) 1.641 11.477 ( -0.082 -0.675 -1.521) 1.666 12.455 ( 0.212 0.037 0.520) 0.563 12.464 ( 0.044 0.028 -0.155) 0.163 12.479 ( 0.028 0.770 0.346) 0.844 12.483 ( 0.254 0.809 -0.370) 0.925 12.585 ( -0.023 -0.200 0.007) 0.202 12.587 ( -0.086 -0.118 -0.054) 0.156 14.065 ( 0.243 0.020 0.288) 0.378 14.074 ( -0.068 0.322 -0.070) 0.336 14.089 ( 0.007 0.061 0.053) 0.081 14.092 ( -0.019 -0.020 -0.212) 0.213 23.698 ( -0.039 -0.111 0.041) 0.125 23.699 ( -0.039 -0.080 -0.041) 0.098 26.377 ( 0.517 -8.474 0.329) 8.496 26.445 ( -5.314 -6.524 4.259) 9.430 26.606 ( 5.026 0.232 4.552) 6.785 26.715 ( 0.623 0.374 -0.440) 0.849 26.774 ( -1.300 0.311 1.105) 1.734 26.790 ( 0.341 -0.442 -2.560) 2.620 26.811 ( -1.032 0.656 -1.603) 2.016 26.922 ( -1.760 1.846 -11.401) 11.683 27.890 ( 2.164 0.738 0.591) 2.361 27.952 ( -0.700 3.899 -1.005) 4.087 ======================= Grid point 94 (34/44) ======================= q-point: (-0.29 -0.29 0.14) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.35e-03 1.35e-03 1.35e-03 1.35e-03 1.35e-03 1.35e-03 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 Number of triplets: 100 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.711 ( -0.000 -4.726 -4.939) 6.836 0.758 ( -0.000 -3.709 -5.962) 7.022 0.820 ( -0.000 5.270 -3.241) 6.186 0.973 ( 0.000 4.322 2.552) 5.019 1.075 ( -0.000 1.021 -2.646) 2.836 1.139 ( 0.000 1.591 2.919) 3.324 1.256 ( 0.000 0.294 0.377) 0.478 1.280 ( -0.000 -0.364 -0.218) 0.425 1.289 ( 0.000 0.235 2.770) 2.779 1.382 ( -0.000 0.110 -0.236) 0.261 1.484 ( -0.000 -5.972 -4.382) 7.407 1.556 ( 0.000 5.451 -0.743) 5.502 1.637 ( -0.000 -4.728 1.145) 4.865 1.744 ( -0.000 -8.933 -2.879) 9.385 1.770 ( 0.000 -4.892 3.662) 6.111 1.782 ( 0.000 -1.809 0.856) 2.001 1.946 ( 0.000 -3.177 1.720) 3.613 2.059 ( -0.000 -3.747 -0.280) 3.757 2.102 ( 0.000 -0.302 0.247) 0.390 2.238 ( -0.000 -2.960 -4.723) 5.574 2.293 ( -0.000 -3.822 -4.316) 5.765 2.340 ( 0.000 -0.957 0.639) 1.151 2.737 ( 0.000 1.387 0.778) 1.590 2.747 ( 0.000 2.248 1.593) 2.755 2.860 ( 0.000 2.583 1.661) 3.071 2.915 ( 0.000 0.364 0.804) 0.883 2.935 ( -0.000 -0.666 -1.994) 2.102 2.940 ( 0.000 2.864 0.642) 2.935 3.024 ( 0.000 -0.421 0.731) 0.844 3.116 ( 0.000 2.319 2.208) 3.202 3.299 ( 0.000 3.370 0.078) 3.371 3.346 ( 0.000 -0.981 0.896) 1.329 3.349 ( 0.000 1.807 -0.176) 1.815 3.417 ( 0.000 2.370 0.887) 2.530 3.644 ( -0.000 -5.860 -0.676) 5.899 3.840 ( 0.000 7.537 -0.598) 7.560 5.519 ( 0.000 -0.086 1.726) 1.728 5.544 ( -0.000 -0.742 -0.425) 0.855 5.582 ( 0.000 2.737 -0.492) 2.781 5.632 ( 0.000 1.513 -0.083) 1.516 7.024 ( -0.000 -0.570 0.068) 0.574 7.050 ( 0.000 -0.668 0.293) 0.729 7.078 ( -0.000 0.273 -0.763) 0.811 7.085 ( 0.000 0.676 0.307) 0.743 7.929 ( -0.000 -0.715 -0.145) 0.729 7.938 ( -0.000 -0.318 -0.111) 0.337 9.126 ( -0.000 -0.035 -0.135) 0.140 9.130 ( 0.000 0.038 0.068) 0.078 11.448 ( -0.000 -0.682 -1.716) 1.847 11.478 ( 0.000 -0.477 1.268) 1.355 12.462 ( 0.000 0.144 0.314) 0.345 12.463 ( -0.000 0.143 -0.053) 0.152 12.482 ( 0.000 0.888 -0.169) 0.904 12.488 ( 0.000 0.747 0.216) 0.778 12.584 ( -0.000 -0.232 -0.007) 0.232 12.585 ( -0.000 -0.134 -0.070) 0.151 14.069 ( 0.000 0.134 0.263) 0.295 14.075 ( 0.000 0.439 -0.034) 0.441 14.088 ( -0.000 -0.166 -0.172) 0.239 14.090 ( 0.000 -0.003 0.051) 0.051 23.698 ( -0.000 -0.080 -0.069) 0.106 23.699 ( -0.000 -0.131 0.025) 0.134 26.329 ( -0.000 -6.717 -0.721) 6.755 26.517 ( 0.000 -10.075 4.457) 11.017 26.591 ( -0.000 0.862 -1.848) 2.039 26.699 ( -0.000 0.192 -1.336) 1.350 26.743 ( -0.000 -1.299 -1.629) 2.084 26.762 ( -0.000 1.634 -5.762) 5.990 26.805 ( 0.000 0.558 1.041) 1.181 26.868 ( 0.000 -3.922 5.441) 6.707 27.905 ( 0.000 0.333 1.875) 1.904 27.977 ( 0.000 5.352 0.518) 5.377 ======================= Grid point 121 (35/44) ======================= q-point: ( 0.29 -0.71 0.29) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.35e-03 1.35e-03 1.35e-03 1.35e-03 1.35e-03 1.35e-03 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 Number of triplets: 44 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.875 ( -0.000 0.000 -3.442) 3.442 0.875 ( -0.000 0.000 -3.442) 3.442 0.941 ( -0.000 0.000 -3.003) 3.003 0.941 ( -0.000 0.000 -3.003) 3.003 1.076 ( 0.000 0.000 0.149) 0.149 1.076 ( -0.000 0.000 0.149) 0.149 1.186 ( -0.000 0.000 -3.894) 3.894 1.231 ( 0.000 -0.000 2.181) 2.181 1.391 ( 0.000 -0.000 1.812) 1.812 1.569 ( 0.000 -0.000 2.370) 2.370 1.569 ( 0.000 -0.000 2.370) 2.370 1.614 ( -0.000 0.000 -3.790) 3.790 1.678 ( 0.000 -0.000 9.093) 9.093 1.678 ( 0.000 -0.000 9.093) 9.093 1.819 ( 0.000 -0.000 1.740) 1.740 1.889 ( 0.000 -0.000 1.121) 1.121 1.889 ( 0.000 -0.000 1.121) 1.121 2.069 ( -0.000 0.000 -5.957) 5.957 2.179 ( 0.000 -0.000 1.162) 1.162 2.179 ( -0.000 -0.000 1.162) 1.162 2.292 ( 0.000 -0.000 3.618) 3.618 2.292 ( 0.000 -0.000 3.618) 3.618 2.798 ( -0.000 0.000 -2.033) 2.033 2.798 ( -0.000 0.000 -2.033) 2.033 2.802 ( 0.000 -0.000 0.786) 0.786 2.888 ( 0.000 -0.000 3.006) 3.006 2.939 ( -0.000 0.000 -0.972) 0.972 2.939 ( -0.000 0.000 -0.972) 0.972 2.982 ( -0.000 0.000 -1.663) 1.663 3.069 ( 0.000 -0.000 1.223) 1.223 3.232 ( -0.000 0.000 -2.039) 2.039 3.232 ( -0.000 0.000 -2.039) 2.039 3.350 ( -0.000 0.000 -2.625) 2.625 3.350 ( -0.000 0.000 -2.625) 2.625 3.645 ( 0.000 -0.000 2.848) 2.848 3.811 ( -0.000 0.000 -3.419) 3.419 5.490 ( 0.000 0.000 -0.245) 0.245 5.490 ( -0.000 0.000 -0.245) 0.245 5.649 ( -0.000 0.000 -0.566) 0.566 5.649 ( -0.000 0.000 -0.566) 0.566 7.025 ( 0.000 -0.000 0.305) 0.305 7.025 ( 0.000 -0.000 0.305) 0.305 7.107 ( -0.000 0.000 -0.060) 0.060 7.107 ( -0.000 0.000 -0.060) 0.060 7.943 ( 0.000 -0.000 0.180) 0.180 7.944 ( 0.000 -0.000 0.460) 0.460 9.119 ( -0.000 0.000 -0.172) 0.172 9.136 ( 0.000 -0.000 0.078) 0.078 11.415 ( -0.000 0.000 -0.724) 0.724 11.509 ( 0.000 -0.000 1.029) 1.029 12.444 ( -0.000 0.000 -0.327) 0.327 12.444 ( -0.000 0.000 -0.327) 0.327 12.491 ( -0.000 0.000 -0.300) 0.300 12.491 ( -0.000 0.000 -0.300) 0.300 12.583 ( 0.000 -0.000 0.102) 0.102 12.589 ( 0.000 -0.000 0.104) 0.104 14.074 ( 0.000 -0.000 -0.014) 0.014 14.074 ( 0.000 0.000 -0.014) 0.014 14.083 ( -0.000 0.000 -0.079) 0.079 14.083 ( -0.000 0.000 -0.079) 0.079 23.698 ( 0.000 -0.000 0.051) 0.051 23.703 ( 0.000 -0.000 0.061) 0.061 26.202 ( 0.000 -0.000 1.494) 1.494 26.202 ( 0.000 -0.000 1.494) 1.494 26.672 ( 0.000 -0.000 -0.579) 0.579 26.672 ( -0.000 0.000 -0.579) 0.579 26.753 ( 0.000 -0.000 0.354) 0.354 26.753 ( 0.000 -0.000 0.354) 0.354 27.229 ( 0.000 -0.000 5.545) 5.545 27.229 ( 0.000 -0.000 5.545) 5.545 27.800 ( -0.000 0.000 -1.400) 1.400 28.032 ( -0.000 0.000 -0.646) 0.646 ======================= Grid point 124 (36/44) ======================= q-point: (-0.57 0.29 0.29) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.35e-03 1.35e-03 1.35e-03 1.35e-03 1.35e-03 1.35e-03 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 Number of triplets: 100 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.745 ( -6.870 -3.967 -3.583) 8.705 0.835 ( -0.437 -0.252 -2.117) 2.176 0.862 ( -5.022 -2.900 -3.031) 6.544 0.910 ( -0.214 -0.124 -0.328) 0.411 1.079 ( 0.544 0.314 -0.022) 0.629 1.116 ( 2.973 1.716 0.331) 3.448 1.143 ( 5.136 2.965 -3.873) 7.083 1.255 ( -0.648 -0.374 1.113) 1.341 1.431 ( -1.118 -0.645 2.651) 2.949 1.526 ( -0.393 -0.227 -6.177) 6.193 1.592 ( -2.747 -1.586 3.124) 4.452 1.609 ( -2.425 -1.400 2.629) 3.841 1.782 ( -2.548 -1.471 2.221) 3.687 1.783 ( -1.809 -1.045 3.554) 4.122 1.835 ( 1.570 0.906 2.103) 2.777 1.911 ( -0.488 -0.282 4.278) 4.314 1.932 ( 0.623 0.360 3.773) 3.841 1.971 ( -1.213 -0.700 -4.921) 5.116 2.157 ( -4.281 -2.472 3.213) 5.896 2.214 ( -0.924 -0.533 0.340) 1.119 2.311 ( -1.206 -0.696 3.274) 3.558 2.399 ( 1.437 0.830 1.777) 2.431 2.748 ( -1.910 -1.103 -1.273) 2.547 2.765 ( -0.356 -0.206 -1.290) 1.354 2.847 ( 3.726 2.151 1.565) 4.578 2.898 ( 1.219 0.704 -2.760) 3.098 2.919 ( -0.474 -0.274 -0.737) 0.918 2.937 ( 0.515 0.297 -0.260) 0.649 2.994 ( 0.419 0.242 2.691) 2.734 3.054 ( -1.866 -1.078 -1.306) 2.520 3.223 ( 3.788 2.187 -0.046) 4.374 3.231 ( 3.097 1.788 -1.816) 4.011 3.303 ( 0.166 0.096 -1.906) 1.915 3.324 ( 1.955 1.129 -2.849) 3.635 3.683 ( -0.938 -0.541 2.362) 2.598 3.762 ( -1.545 -0.892 -1.446) 2.297 5.488 ( 0.787 0.454 0.015) 0.909 5.501 ( 0.960 0.554 0.218) 1.129 5.629 ( -0.508 -0.293 -1.183) 1.320 5.638 ( 0.012 0.007 -0.967) 0.967 7.026 ( -0.431 -0.249 0.454) 0.674 7.038 ( 0.560 0.324 0.421) 0.772 7.098 ( -1.017 -0.587 -0.215) 1.194 7.105 ( 0.040 0.023 -0.316) 0.320 7.944 ( -0.220 -0.127 0.171) 0.307 7.947 ( -0.375 -0.216 0.282) 0.516 9.121 ( 0.527 0.304 -0.045) 0.611 9.136 ( 0.172 0.099 -0.158) 0.254 11.409 ( -0.182 -0.105 0.105) 0.235 11.520 ( -0.174 -0.100 0.443) 0.486 12.439 ( 0.025 0.014 -0.045) 0.054 12.445 ( 0.520 0.300 -0.091) 0.608 12.482 ( -0.234 -0.135 -0.300) 0.404 12.489 ( 0.240 0.138 -0.416) 0.499 12.585 ( -0.026 -0.015 0.113) 0.117 12.590 ( -0.063 -0.036 0.057) 0.092 14.068 ( -0.431 -0.249 0.011) 0.497 14.079 ( -0.182 -0.105 -0.117) 0.240 14.081 ( 0.421 0.243 -0.019) 0.486 14.086 ( 0.369 0.213 -0.044) 0.428 23.699 ( -0.054 -0.031 0.050) 0.079 23.703 ( -0.080 -0.046 0.024) 0.095 26.244 ( 0.919 0.530 2.894) 3.082 26.255 ( 2.061 1.190 3.566) 4.287 26.623 ( -3.711 -2.143 -0.251) 4.293 26.696 ( 2.031 1.172 -0.462) 2.390 26.743 ( -0.953 -0.550 0.316) 1.145 26.781 ( 2.003 1.157 0.195) 2.322 27.160 ( -10.589 -6.113 -0.799) 12.253 27.342 ( 5.467 3.156 -0.725) 6.354 27.808 ( 3.828 2.210 -0.603) 4.462 28.013 ( -0.152 -0.088 -1.622) 1.632 ======================= Grid point 125 (37/44) ======================= q-point: (-0.43 0.29 0.29) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.35e-03 1.35e-03 1.35e-03 1.35e-03 1.35e-03 1.35e-03 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 Number of triplets: 100 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.654 ( -6.581 -3.799 3.123) 8.216 0.750 ( -5.307 -3.064 -1.639) 6.343 0.807 ( -2.459 -1.419 0.161) 2.843 0.927 ( 0.056 0.032 2.498) 2.499 1.065 ( 0.002 0.001 -2.208) 2.208 1.147 ( 4.555 2.630 -2.607) 5.870 1.186 ( 3.667 2.117 2.649) 4.995 1.253 ( -2.371 -1.369 1.063) 2.937 1.417 ( 1.200 0.693 -7.661) 7.785 1.430 ( -1.092 -0.630 -1.445) 1.918 1.590 ( -1.480 -0.855 -0.153) 1.716 1.594 ( -4.368 -2.522 0.667) 5.088 1.740 ( -2.786 -1.608 -0.785) 3.311 1.767 ( -3.419 -1.974 -0.491) 3.979 1.885 ( -2.334 -1.348 3.025) 4.051 1.894 ( -1.729 -0.998 -2.080) 2.883 1.983 ( -1.409 -0.813 4.278) 4.576 2.028 ( 0.358 0.207 6.969) 6.981 2.179 ( -4.038 -2.331 5.362) 7.106 2.193 ( -2.544 -1.469 -0.226) 2.946 2.334 ( -1.934 -1.116 1.948) 2.963 2.338 ( -8.569 -4.947 -2.596) 10.229 2.731 ( 0.866 0.500 -0.130) 1.008 2.750 ( 0.575 0.332 -0.982) 1.185 2.868 ( 2.275 1.314 -2.971) 3.966 2.907 ( 2.390 1.380 -0.943) 2.917 2.907 ( 1.209 0.698 -0.991) 1.712 2.950 ( -0.610 -0.352 1.590) 1.739 3.034 ( 3.307 1.909 -0.324) 3.833 3.035 ( -0.189 -0.109 1.642) 1.656 3.250 ( 3.610 2.084 -1.084) 4.307 3.277 ( 3.274 1.890 -0.439) 3.806 3.293 ( 1.800 1.039 -0.806) 2.229 3.340 ( 7.291 4.210 -0.454) 8.431 3.700 ( -1.752 -1.012 2.299) 3.063 3.726 ( -2.963 -1.710 0.111) 3.423 5.507 ( 1.943 1.122 0.234) 2.256 5.519 ( 0.857 0.495 0.582) 1.148 5.599 ( -0.432 -0.249 -1.833) 1.899 5.624 ( 0.350 0.202 -0.928) 1.012 7.028 ( -0.423 -0.244 0.435) 0.654 7.051 ( 0.410 0.237 0.467) 0.665 7.080 ( -1.230 -0.710 -0.246) 1.441 7.098 ( -0.021 -0.012 -0.546) 0.547 7.942 ( -0.554 -0.320 0.126) 0.652 7.945 ( -0.538 -0.311 0.148) 0.639 9.128 ( 0.532 0.307 -0.066) 0.618 9.134 ( 0.221 0.128 -0.425) 0.496 11.414 ( -0.417 -0.241 0.965) 1.078 11.518 ( -0.475 -0.274 -0.260) 0.607 12.443 ( 0.412 0.238 0.280) 0.552 12.452 ( 0.558 0.322 0.077) 0.648 12.478 ( 0.188 0.108 -0.155) 0.266 12.484 ( 0.227 0.131 -0.537) 0.598 12.586 ( -0.092 -0.053 0.094) 0.142 12.589 ( -0.151 -0.087 0.000) 0.175 14.065 ( -0.045 -0.026 0.083) 0.098 14.075 ( -0.061 -0.035 -0.125) 0.143 14.084 ( 0.186 0.107 0.003) 0.214 14.089 ( 0.291 0.168 -0.089) 0.348 23.698 ( -0.093 -0.054 0.054) 0.120 23.702 ( -0.107 -0.062 0.004) 0.123 26.307 ( -0.196 -0.113 3.999) 4.006 26.361 ( 2.725 1.574 5.937) 6.719 26.583 ( -3.360 -1.940 0.715) 3.945 26.705 ( 1.007 0.581 -0.578) 1.299 26.738 ( -0.710 -0.410 0.227) 0.850 26.795 ( 0.691 0.399 -0.771) 1.110 26.990 ( -9.282 -5.359 -4.136) 11.488 27.316 ( 2.905 1.677 -9.507) 10.081 27.860 ( 5.698 3.290 -0.442) 6.594 27.978 ( 0.028 0.016 -2.632) 2.632 ======================= Grid point 126 (38/44) ======================= q-point: (-0.29 0.29 0.29) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.35e-03 1.35e-03 1.35e-03 1.35e-03 1.35e-03 1.35e-03 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 Number of triplets: 100 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.685 ( -4.156 -2.400 7.733) 9.101 0.699 ( -3.541 -2.044 1.920) 4.517 0.782 ( -2.281 -1.317 0.767) 2.743 0.981 ( 2.722 1.572 0.557) 3.192 1.024 ( -2.251 -1.299 0.645) 2.678 1.151 ( 1.524 0.880 -1.155) 2.105 1.246 ( -1.877 -1.084 1.721) 2.768 1.293 ( 4.072 2.351 2.962) 5.557 1.321 ( 1.324 0.764 -5.813) 6.010 1.371 ( -0.184 -0.106 -3.221) 3.228 1.533 ( -5.736 -3.312 -0.244) 6.628 1.551 ( 0.752 0.434 -3.506) 3.611 1.704 ( -3.371 -1.946 -1.741) 4.264 1.729 ( -2.707 -1.563 3.329) 4.566 1.854 ( -2.883 -1.665 -0.764) 3.416 1.863 ( -5.456 -3.150 0.025) 6.300 1.994 ( -3.366 -1.943 0.824) 3.973 2.120 ( -0.300 -0.173 0.652) 0.738 2.146 ( -9.605 -5.546 -1.037) 11.140 2.171 ( -3.434 -1.983 5.774) 7.004 2.255 ( -1.897 -1.095 3.482) 4.113 2.342 ( -0.264 -0.152 0.776) 0.834 2.741 ( 0.773 0.446 -1.112) 1.426 2.746 ( 1.574 0.909 -0.488) 1.882 2.860 ( 2.425 1.400 -1.882) 3.374 2.903 ( 1.117 0.645 -0.749) 1.492 2.918 ( 2.786 1.608 -0.794) 3.313 2.944 ( -1.985 -1.146 0.412) 2.329 3.040 ( -0.576 -0.332 -0.209) 0.697 3.095 ( 4.827 2.787 -0.411) 5.589 3.273 ( 2.885 1.666 -0.898) 3.450 3.314 ( 2.872 1.658 1.100) 3.494 3.319 ( 2.546 1.470 0.291) 2.955 3.416 ( 4.909 2.834 -1.660) 5.906 3.690 ( -4.293 -2.479 0.716) 5.008 3.742 ( 2.536 1.464 3.181) 4.324 5.535 ( 1.728 0.997 -0.025) 1.995 5.537 ( 0.314 0.182 0.690) 0.779 5.565 ( 0.258 0.149 -1.753) 1.779 5.620 ( 1.023 0.591 -0.489) 1.278 7.028 ( -0.553 -0.320 0.297) 0.705 7.061 ( -0.338 -0.195 -0.028) 0.391 7.066 ( -0.285 -0.165 0.382) 0.504 7.089 ( 0.141 0.081 -0.649) 0.669 7.936 ( -0.766 -0.442 0.092) 0.889 7.941 ( -0.447 -0.258 0.113) 0.528 9.129 ( -0.028 -0.016 -0.367) 0.369 9.130 ( 0.220 0.127 -0.143) 0.292 11.428 ( -0.589 -0.340 1.544) 1.687 11.502 ( -0.588 -0.340 -0.873) 1.107 12.456 ( 0.566 0.327 0.422) 0.778 12.459 ( 0.324 0.187 0.112) 0.391 12.478 ( 0.352 0.203 -0.539) 0.675 12.482 ( 0.640 0.370 -0.086) 0.744 12.586 ( -0.135 -0.078 0.072) 0.171 12.587 ( -0.220 -0.127 -0.020) 0.255 14.068 ( 0.245 0.141 0.083) 0.294 14.073 ( 0.059 0.034 -0.159) 0.173 14.086 ( 0.043 0.025 0.090) 0.102 14.090 ( 0.127 0.073 -0.094) 0.174 23.698 ( -0.101 -0.058 0.064) 0.133 23.700 ( -0.118 -0.068 -0.015) 0.137 26.352 ( -3.102 -1.791 3.475) 4.991 26.501 ( 1.495 0.863 7.605) 7.799 26.568 ( -2.213 -1.278 1.781) 3.115 26.699 ( 0.271 0.156 -1.386) 1.421 26.730 ( -1.119 -0.646 0.400) 1.352 26.768 ( -2.438 -1.408 -1.026) 2.996 26.850 ( -2.340 -1.351 -3.710) 4.590 27.105 ( -3.462 -1.999 -15.032) 15.554 27.922 ( 5.794 3.345 -0.550) 6.713 27.936 ( 0.318 0.184 -2.616) 2.642 ======================= Grid point 131 (39/44) ======================= q-point: ( 0.43 -0.57 0.29) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.35e-03 1.35e-03 1.35e-03 1.35e-03 1.35e-03 1.35e-03 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 Number of triplets: 100 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.711 ( -0.000 -8.100 1.028) 8.165 0.824 ( -0.000 3.252 -1.203) 3.468 0.853 ( -0.000 -3.207 -0.886) 3.327 0.905 ( 0.000 -0.166 0.997) 1.011 1.072 ( -0.000 0.063 -1.217) 1.218 1.093 ( 0.000 2.919 0.384) 2.944 1.130 ( 0.000 1.205 1.615) 2.014 1.269 ( 0.000 0.329 0.517) 0.613 1.405 ( -0.000 0.305 -7.989) 7.995 1.439 ( -0.000 -1.224 -2.082) 2.415 1.605 ( -0.000 -1.834 -1.333) 2.267 1.621 ( -0.000 0.165 -3.107) 3.111 1.765 ( -0.000 -4.103 0.080) 4.104 1.848 ( 0.000 -2.563 3.729) 4.525 1.874 ( -0.000 -3.046 -0.134) 3.049 1.939 ( 0.000 3.398 2.046) 3.966 1.994 ( 0.000 -1.168 5.055) 5.188 2.021 ( 0.000 2.091 5.912) 6.271 2.195 ( 0.000 -6.678 3.369) 7.480 2.224 ( -0.000 -4.361 0.604) 4.402 2.363 ( 0.000 -2.098 3.480) 4.064 2.461 ( 0.000 5.613 1.121) 5.724 2.729 ( -0.000 -0.132 -1.169) 1.177 2.738 ( -0.000 0.012 -1.476) 1.476 2.840 ( -0.000 0.470 -3.347) 3.380 2.867 ( 0.000 0.622 1.481) 1.606 2.903 ( -0.000 -0.806 -0.534) 0.967 2.936 ( 0.000 1.713 -0.347) 1.748 3.014 ( -0.000 -3.264 -2.676) 4.220 3.037 ( 0.000 -0.280 2.104) 2.122 3.206 ( 0.000 2.699 0.732) 2.796 3.226 ( 0.000 4.369 -0.693) 4.423 3.274 ( -0.000 1.702 -1.677) 2.389 3.285 ( -0.000 2.115 -1.679) 2.701 3.718 ( 0.000 -1.107 1.923) 2.219 3.754 ( -0.000 -0.581 -0.083) 0.586 5.481 ( 0.000 -1.262 0.513) 1.362 5.517 ( 0.000 2.823 0.555) 2.877 5.606 ( -0.000 -0.629 -1.621) 1.739 5.619 ( -0.000 0.599 -1.523) 1.637 7.034 ( 0.000 -0.815 0.652) 1.044 7.045 ( 0.000 0.197 0.531) 0.566 7.093 ( -0.000 -0.927 -0.501) 1.054 7.100 ( -0.000 0.321 -0.449) 0.552 7.948 ( 0.000 -0.178 0.156) 0.236 7.950 ( -0.000 -0.525 0.136) 0.542 9.122 ( 0.000 0.803 -0.037) 0.804 9.132 ( -0.000 0.211 -0.378) 0.433 11.418 ( 0.000 -0.162 0.991) 1.004 11.522 ( -0.000 -0.248 -0.214) 0.328 12.439 ( 0.000 -0.101 0.227) 0.248 12.447 ( 0.000 0.648 0.175) 0.671 12.476 ( -0.000 -0.284 -0.357) 0.456 12.482 ( -0.000 0.364 -0.491) 0.611 12.587 ( 0.000 -0.044 0.109) 0.118 12.591 ( -0.000 -0.058 0.010) 0.059 14.067 ( -0.000 -0.730 0.071) 0.733 14.077 ( -0.000 -0.292 -0.101) 0.309 14.081 ( 0.000 0.535 -0.029) 0.535 14.086 ( 0.000 0.689 -0.096) 0.695 23.699 ( 0.000 -0.056 0.050) 0.075 23.703 ( -0.000 -0.094 -0.006) 0.094 26.315 ( 0.000 1.039 5.337) 5.437 26.326 ( 0.000 1.361 5.831) 5.988 26.617 ( -0.000 -5.147 0.126) 5.149 26.693 ( 0.000 2.545 -0.287) 2.562 26.747 ( 0.000 -1.034 0.382) 1.102 26.784 ( 0.000 2.856 -0.408) 2.885 27.123 ( -0.000 -8.403 -5.966) 10.306 27.250 ( -0.000 1.744 -7.376) 7.579 27.803 ( 0.000 4.310 -0.236) 4.317 27.977 ( -0.000 0.465 -2.904) 2.941 ======================= Grid point 133 (40/44) ======================= q-point: (-0.43 0.43 0.29) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.35e-03 1.35e-03 1.35e-03 1.35e-03 1.35e-03 1.35e-03 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 Number of triplets: 172 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.727 ( -0.894 -4.017 5.132) 6.578 0.791 ( -4.963 0.829 -0.205) 5.036 0.822 ( -1.752 -1.508 -0.269) 2.327 0.932 ( 2.591 1.012 -1.027) 2.965 1.067 ( -0.659 -2.788 1.944) 3.463 1.118 ( -1.298 2.673 0.953) 3.120 1.203 ( 5.491 -0.660 3.509) 6.550 1.283 ( -1.105 2.181 0.854) 2.590 1.302 ( 0.498 1.633 -4.626) 4.931 1.368 ( 0.292 -0.615 -5.223) 5.267 1.535 ( 1.279 -0.386 -7.063) 7.188 1.553 ( 0.041 0.963 -4.534) 4.635 1.765 ( -1.800 -4.581 3.362) 5.960 1.821 ( -3.806 -3.034 0.271) 4.875 1.892 ( -1.960 -3.752 3.664) 5.598 1.984 ( -6.118 0.590 3.331) 6.991 2.034 ( -1.066 -3.153 1.302) 3.574 2.100 ( 1.334 -1.779 0.899) 2.398 2.202 ( -1.157 -6.331 3.582) 7.365 2.234 ( 2.347 -6.890 3.701) 8.166 2.362 ( -7.022 -1.415 0.162) 7.165 2.423 ( -7.675 2.620 -1.266) 8.208 2.726 ( 0.145 0.002 -0.402) 0.428 2.732 ( 0.374 0.468 0.203) 0.632 2.816 ( 2.032 0.950 -1.176) 2.533 2.854 ( 2.495 -0.862 -2.593) 3.701 2.904 ( -0.314 2.393 -0.475) 2.460 2.972 ( 2.124 -0.387 -2.155) 3.050 2.980 ( 4.057 1.894 1.746) 4.806 3.051 ( -0.433 -0.320 0.160) 0.562 3.239 ( 0.559 3.845 0.165) 3.889 3.254 ( 2.349 1.573 -0.194) 2.834 3.286 ( 1.844 4.239 0.329) 4.634 3.302 ( 4.444 3.760 0.020) 5.821 3.734 ( -0.404 -1.766 1.445) 2.318 3.749 ( -1.821 -0.351 0.515) 1.925 5.494 ( 1.508 -1.121 0.972) 2.116 5.541 ( -0.233 2.554 0.704) 2.659 5.573 ( -0.579 0.296 -1.829) 1.941 5.601 ( 0.864 0.678 -1.425) 1.799 7.039 ( -0.466 -0.795 0.754) 1.190 7.056 ( 0.443 -0.301 0.555) 0.771 7.077 ( -0.464 -0.906 -0.521) 1.143 7.092 ( -0.284 0.543 -0.683) 0.917 7.947 ( -0.361 -0.318 0.092) 0.490 7.948 ( -0.233 -0.621 0.061) 0.666 9.126 ( 0.199 0.698 -0.134) 0.738 9.127 ( 0.091 0.247 -0.351) 0.439 11.437 ( -0.277 -0.281 1.585) 1.633 11.510 ( -0.270 -0.438 -0.922) 1.056 12.446 ( 0.331 0.021 0.462) 0.569 12.455 ( 0.150 0.683 0.307) 0.764 12.471 ( 0.262 -0.099 -0.329) 0.432 12.476 ( 0.105 0.502 -0.526) 0.735 12.588 ( -0.059 -0.098 0.075) 0.137 12.590 ( -0.095 -0.098 -0.021) 0.138 14.066 ( 0.072 -0.425 0.155) 0.458 14.073 ( -0.063 -0.131 -0.124) 0.191 14.084 ( 0.140 0.323 0.009) 0.352 14.088 ( 0.079 0.553 -0.133) 0.574 23.700 ( -0.048 -0.075 0.055) 0.105 23.702 ( -0.044 -0.095 -0.021) 0.107 26.402 ( -2.462 -0.413 6.264) 6.743 26.458 ( 2.530 0.028 8.027) 8.416 26.591 ( -0.359 -4.940 0.437) 4.972 26.699 ( -0.035 1.799 -0.578) 1.890 26.750 ( -0.783 -0.193 0.871) 1.187 26.786 ( 0.023 1.726 -0.992) 1.990 26.939 ( -5.494 -4.956 -7.126) 10.273 27.112 ( 1.968 -0.196 -12.425) 12.581 27.837 ( 2.847 3.568 0.197) 4.569 27.932 ( 0.121 1.308 -3.160) 3.423 ======================= Grid point 134 (41/44) ======================= q-point: (-0.29 0.43 0.29) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.35e-03 1.35e-03 1.35e-03 1.35e-03 1.35e-03 1.35e-03 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 Number of triplets: 172 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.761 ( -2.914 0.780 1.996) 3.617 0.794 ( -0.914 -1.719 0.854) 2.126 0.813 ( -0.865 0.576 4.582) 4.698 0.905 ( 2.406 0.615 -4.772) 5.380 1.091 ( -1.700 -1.306 2.572) 3.348 1.123 ( 1.032 -0.021 -1.021) 1.452 1.261 ( -0.236 -0.308 0.009) 0.388 1.277 ( -0.524 0.515 0.422) 0.847 1.289 ( 0.011 1.513 -0.009) 1.513 1.362 ( 2.218 -1.167 1.254) 2.802 1.461 ( 4.534 2.943 -3.341) 6.355 1.486 ( 1.272 3.433 -4.917) 6.130 1.774 ( -4.115 -4.882 3.746) 7.403 1.796 ( -1.901 -1.893 1.202) 2.939 1.880 ( -8.051 -4.802 1.917) 9.569 1.928 ( -10.052 -5.681 1.125) 11.601 1.984 ( -1.889 -4.537 -2.426) 5.481 2.046 ( 1.044 -10.962 -2.188) 11.227 2.203 ( -6.793 0.403 -0.073) 6.806 2.255 ( 2.369 -4.660 1.054) 5.333 2.334 ( -3.559 1.398 4.998) 6.293 2.385 ( -2.494 2.127 -0.273) 3.290 2.714 ( 0.037 -1.328 -0.378) 1.381 2.727 ( 0.638 -0.852 -0.994) 1.456 2.829 ( 0.887 2.676 -0.739) 2.915 2.855 ( 4.323 -0.272 -0.725) 4.392 2.928 ( 0.240 4.195 0.697) 4.259 2.955 ( -0.163 0.336 -0.742) 0.830 3.035 ( -0.567 0.530 -0.753) 1.082 3.050 ( 4.484 1.358 -0.359) 4.698 3.264 ( 0.578 3.794 -0.069) 3.838 3.289 ( 4.309 0.857 0.156) 4.397 3.333 ( 1.212 3.976 0.854) 4.244 3.365 ( 4.480 2.442 -0.947) 5.190 3.728 ( -3.772 -0.333 0.194) 3.792 3.753 ( 2.429 -1.310 1.128) 2.981 5.523 ( 1.511 -0.577 0.885) 1.844 5.531 ( -0.450 -0.070 -1.346) 1.421 5.571 ( -0.581 2.820 0.567) 2.934 5.600 ( 2.024 0.683 -0.714) 2.252 7.040 ( -1.038 -0.466 0.501) 1.243 7.055 ( 0.010 -1.257 -0.394) 1.317 7.074 ( 0.308 -0.011 0.644) 0.714 7.080 ( -0.223 0.611 -0.725) 0.975 7.941 ( -0.637 -0.409 0.026) 0.757 7.943 ( -0.231 -0.553 0.051) 0.602 9.126 ( 0.069 0.166 -0.006) 0.180 9.127 ( 0.174 0.304 -0.145) 0.379 11.458 ( -0.517 -0.395 1.723) 1.841 11.485 ( -0.346 -0.495 -1.429) 1.551 12.458 ( 0.363 -0.014 0.403) 0.542 12.462 ( 0.006 0.253 -0.168) 0.304 12.470 ( 0.399 0.592 0.034) 0.715 12.476 ( 0.595 0.570 -0.308) 0.880 12.587 ( -0.089 -0.136 0.049) 0.170 12.587 ( -0.166 -0.126 -0.023) 0.210 14.068 ( 0.098 -0.028 0.093) 0.138 14.070 ( 0.040 -0.026 -0.143) 0.151 14.088 ( 0.149 0.150 0.124) 0.245 14.089 ( 0.073 0.289 -0.110) 0.318 23.700 ( -0.071 -0.087 0.055) 0.125 23.700 ( -0.076 -0.091 -0.037) 0.125 26.442 ( -6.222 -2.993 3.718) 7.842 26.531 ( 1.137 -8.775 -0.395) 8.858 26.641 ( 1.571 2.201 6.011) 6.591 26.687 ( -0.585 2.638 -1.794) 3.243 26.760 ( -1.233 -0.724 2.206) 2.629 26.784 ( -2.446 0.638 1.531) 2.955 26.801 ( -0.795 -0.809 -2.992) 3.200 26.908 ( -0.817 -1.332 -10.814) 10.926 27.892 ( 4.028 2.367 0.701) 4.724 27.899 ( 0.303 2.157 -2.110) 3.033 ======================= Grid point 140 (42/44) ======================= q-point: (-0.43 0.57 0.29) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.35e-03 1.35e-03 1.35e-03 1.35e-03 1.35e-03 1.35e-03 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 Number of triplets: 100 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.799 ( -0.000 -1.426 -1.761) 2.266 0.807 ( 0.000 -1.005 5.673) 5.761 0.810 ( -0.000 -0.516 -0.606) 0.796 0.888 ( -0.000 1.124 -3.389) 3.571 1.090 ( 0.000 -1.102 2.227) 2.485 1.132 ( -0.000 -1.482 -1.196) 1.904 1.263 ( -0.000 -0.543 -0.036) 0.544 1.274 ( 0.000 1.295 5.795) 5.938 1.288 ( -0.000 0.712 -1.905) 2.034 1.353 ( 0.000 2.403 4.011) 4.675 1.398 ( -0.000 1.135 -7.418) 7.504 1.481 ( -0.000 4.330 -5.576) 7.060 1.801 ( 0.000 -3.242 2.301) 3.976 1.817 ( -0.000 -2.743 0.141) 2.746 1.960 ( 0.000 -4.546 4.370) 6.306 1.996 ( -0.000 -8.096 -3.038) 8.647 2.032 ( -0.000 -9.989 -3.217) 10.494 2.075 ( 0.000 0.440 2.729) 2.764 2.188 ( -0.000 -11.511 2.403) 11.759 2.286 ( 0.000 -0.749 3.537) 3.615 2.375 ( -0.000 -1.309 -1.663) 2.117 2.415 ( -0.000 -0.163 -4.045) 4.048 2.728 ( -0.000 -1.631 0.025) 1.631 2.733 ( -0.000 -0.796 -0.154) 0.811 2.794 ( -0.000 0.852 -0.677) 1.088 2.842 ( 0.000 3.804 2.001) 4.298 2.895 ( -0.000 1.625 -1.306) 2.085 2.937 ( 0.000 3.718 -0.414) 3.741 3.008 ( 0.000 0.045 1.909) 1.909 3.049 ( -0.000 0.978 -0.746) 1.230 3.240 ( 0.000 1.993 -0.414) 2.036 3.285 ( 0.000 4.734 -0.254) 4.741 3.287 ( 0.000 4.416 0.753) 4.480 3.321 ( 0.000 4.906 1.028) 5.013 3.737 ( -0.000 -2.847 0.471) 2.885 3.765 ( 0.000 0.796 0.096) 0.802 5.503 ( 0.000 -0.951 1.551) 1.819 5.553 ( -0.000 1.039 -1.459) 1.791 5.562 ( 0.000 0.600 -0.192) 0.630 5.583 ( 0.000 2.551 -0.449) 2.590 7.048 ( -0.000 -1.487 0.473) 1.561 7.059 ( 0.000 -0.689 0.479) 0.839 7.068 ( -0.000 0.077 -0.160) 0.177 7.084 ( -0.000 0.411 -0.740) 0.846 7.945 ( -0.000 -0.746 0.010) 0.746 7.948 ( -0.000 -0.415 0.021) 0.416 9.125 ( -0.000 0.348 -0.118) 0.367 9.126 ( -0.000 0.519 -0.179) 0.549 11.463 ( 0.000 -0.413 1.722) 1.771 11.489 ( -0.000 -0.611 -1.501) 1.621 12.453 ( 0.000 0.032 0.560) 0.561 12.462 ( 0.000 0.305 0.020) 0.305 12.467 ( 0.000 0.574 0.065) 0.578 12.469 ( -0.000 0.676 -0.567) 0.882 12.588 ( -0.000 -0.163 0.039) 0.167 12.589 ( -0.000 -0.124 -0.037) 0.130 14.066 ( 0.000 -0.329 0.225) 0.398 14.072 ( -0.000 -0.022 -0.104) 0.107 14.085 ( 0.000 0.344 0.025) 0.345 14.088 ( -0.000 0.451 -0.159) 0.478 23.700 ( 0.000 -0.093 0.052) 0.106 23.701 ( -0.000 -0.098 -0.037) 0.104 26.501 ( 0.000 -6.197 3.072) 6.917 26.566 ( 0.000 -2.715 7.671) 8.137 26.568 ( 0.000 -1.691 0.781) 1.862 26.695 ( -0.000 1.971 -1.456) 2.450 26.777 ( -0.000 0.284 -0.310) 0.421 26.788 ( 0.000 -0.271 3.818) 3.828 26.835 ( -0.000 -2.074 -5.268) 5.662 26.908 ( -0.000 0.477 -11.342) 11.352 27.852 ( 0.000 2.406 1.322) 2.745 27.897 ( -0.000 3.128 -2.387) 3.935 ======================= Grid point 188 (43/44) ======================= q-point: ( 0.43 -0.57 0.43) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.35e-03 1.35e-03 1.35e-03 1.35e-03 1.35e-03 1.35e-03 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 Number of triplets: 44 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.789 ( 0.000 -0.000 1.421) 1.421 0.789 ( 0.000 -0.000 1.421) 1.421 0.885 ( 0.000 0.000 -0.944) 0.944 0.885 ( -0.000 0.000 -0.944) 0.944 1.052 ( 0.000 -0.000 1.440) 1.440 1.166 ( 0.000 -0.000 5.633) 5.633 1.166 ( 0.000 -0.000 5.633) 5.633 1.226 ( -0.000 0.000 -4.821) 4.821 1.306 ( -0.000 0.000 -3.635) 3.635 1.370 ( -0.000 0.000 -5.973) 5.973 1.539 ( -0.000 0.000 -6.676) 6.676 1.539 ( -0.000 0.000 -6.676) 6.676 1.802 ( 0.000 -0.000 1.967) 1.967 1.870 ( -0.000 0.000 -1.750) 1.750 1.976 ( 0.000 -0.000 5.686) 5.686 1.976 ( 0.000 -0.000 5.686) 5.686 2.075 ( 0.000 -0.000 2.832) 2.832 2.075 ( 0.000 -0.000 2.832) 2.832 2.283 ( 0.000 -0.000 3.334) 3.334 2.283 ( 0.000 -0.000 3.334) 3.334 2.436 ( 0.000 -0.000 0.191) 0.191 2.436 ( -0.000 0.000 0.191) 0.191 2.722 ( 0.000 -0.000 0.621) 0.621 2.722 ( 0.000 -0.000 0.621) 0.621 2.797 ( -0.000 0.000 -1.300) 1.300 2.885 ( -0.000 0.000 -2.954) 2.954 2.885 ( -0.000 0.000 -2.954) 2.954 2.892 ( -0.000 0.000 -0.304) 0.304 2.988 ( -0.000 0.000 -1.162) 1.162 3.058 ( 0.000 -0.000 0.142) 0.142 3.202 ( 0.000 -0.000 0.984) 0.984 3.202 ( 0.000 -0.000 0.984) 0.984 3.246 ( -0.000 0.000 -0.994) 0.994 3.246 ( -0.000 0.000 -0.994) 0.994 3.751 ( 0.000 -0.000 1.299) 1.299 3.761 ( 0.000 -0.000 0.408) 0.408 5.507 ( 0.000 -0.000 1.033) 1.033 5.507 ( 0.000 -0.000 1.033) 1.033 5.584 ( -0.000 0.000 -1.890) 1.890 5.584 ( -0.000 0.000 -1.890) 1.890 7.052 ( 0.000 -0.000 0.741) 0.741 7.052 ( 0.000 -0.000 0.741) 0.741 7.089 ( -0.000 0.000 -0.674) 0.674 7.089 ( -0.000 0.000 -0.674) 0.674 7.951 ( 0.000 -0.000 0.139) 0.139 7.954 ( 0.000 -0.000 0.018) 0.018 9.118 ( 0.000 -0.000 0.018) 0.018 9.124 ( -0.000 0.000 -0.360) 0.360 11.440 ( 0.000 -0.000 1.632) 1.632 11.515 ( -0.000 0.000 -0.895) 0.895 12.446 ( 0.000 -0.000 0.411) 0.411 12.446 ( 0.000 -0.000 0.411) 0.411 12.471 ( -0.000 0.000 -0.510) 0.510 12.471 ( -0.000 0.000 -0.510) 0.510 12.589 ( 0.000 -0.000 0.091) 0.091 12.591 ( -0.000 0.000 -0.013) 0.013 14.075 ( -0.000 0.000 0.039) 0.039 14.075 ( -0.000 0.000 0.039) 0.039 14.079 ( 0.000 -0.000 -0.100) 0.100 14.079 ( -0.000 0.000 -0.100) 0.100 23.701 ( 0.000 -0.000 0.051) 0.051 23.703 ( -0.000 0.000 -0.037) 0.037 26.428 ( 0.000 -0.000 8.175) 8.175 26.428 ( 0.000 -0.000 8.175) 8.175 26.659 ( 0.000 -0.000 -0.243) 0.243 26.659 ( -0.000 -0.000 -0.243) 0.243 26.763 ( 0.000 -0.000 0.317) 0.317 26.763 ( 0.000 0.000 0.317) 0.317 27.059 ( -0.000 0.000 -10.679) 10.679 27.059 ( -0.000 0.000 -10.679) 10.679 27.789 ( 0.000 -0.000 1.200) 1.200 27.920 ( -0.000 0.000 -3.654) 3.654 ======================= Grid point 191 (44/44) ======================= q-point: (-0.43 0.43 0.43) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.35e-03 1.35e-03 1.35e-03 1.35e-03 1.35e-03 1.35e-03 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 Number of triplets: 100 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.804 ( -2.406 -1.389 1.513) 3.164 0.823 ( -0.221 -0.128 3.685) 3.694 0.829 ( -2.373 -1.370 -1.142) 2.969 0.880 ( 1.433 0.828 -3.380) 3.763 1.100 ( 1.312 0.757 2.424) 2.859 1.138 ( -2.017 -1.164 -2.153) 3.171 1.263 ( -0.065 -0.038 6.208) 6.209 1.268 ( -0.330 -0.191 -0.149) 0.409 1.284 ( -0.212 -0.122 -2.356) 2.369 1.322 ( 3.717 2.146 6.434) 7.734 1.408 ( 0.593 0.342 -8.871) 8.897 1.437 ( 1.756 1.014 -7.326) 7.601 1.825 ( -1.076 -0.621 1.558) 1.993 1.841 ( -1.503 -0.868 -0.615) 1.842 2.008 ( -5.050 -2.915 4.382) 7.294 2.054 ( -3.162 -1.825 3.682) 5.185 2.061 ( -3.059 -1.766 -1.561) 3.862 2.107 ( 0.825 0.476 -1.040) 1.411 2.315 ( -3.084 -1.780 4.198) 5.505 2.340 ( -2.890 -1.669 1.872) 3.826 2.369 ( -5.335 -3.080 -1.248) 6.285 2.388 ( -2.393 -1.382 -2.455) 3.697 2.737 ( -1.741 -1.005 1.756) 2.669 2.752 ( -1.976 -1.141 1.489) 2.725 2.795 ( 0.419 0.242 -1.045) 1.151 2.831 ( 2.107 1.217 -2.321) 3.363 2.847 ( 2.790 1.611 -0.252) 3.232 2.902 ( 5.732 3.309 -3.338) 7.413 3.010 ( 0.512 0.295 2.481) 2.551 3.042 ( -0.477 -0.276 -1.613) 1.705 3.219 ( 0.736 0.425 0.624) 1.055 3.243 ( 2.543 1.468 -0.520) 2.982 3.251 ( 3.015 1.741 0.536) 3.522 3.265 ( 4.736 2.734 -0.055) 5.468 3.761 ( -1.113 -0.643 0.189) 1.299 3.761 ( -0.525 -0.303 0.572) 0.833 5.521 ( 0.065 0.038 1.404) 1.406 5.539 ( 0.894 0.516 1.383) 1.726 5.543 ( -0.848 -0.490 -1.905) 2.142 5.569 ( 1.578 0.911 -1.527) 2.377 7.057 ( -0.796 -0.460 0.804) 1.221 7.068 ( 0.216 0.125 0.705) 0.748 7.075 ( -0.138 -0.080 -0.868) 0.883 7.076 ( -0.352 -0.203 -0.603) 0.728 7.951 ( -0.337 -0.195 0.074) 0.397 7.952 ( -0.309 -0.178 -0.025) 0.358 9.120 ( 0.314 0.181 0.013) 0.363 9.121 ( 0.218 0.126 -0.157) 0.296 11.467 ( -0.278 -0.161 1.785) 1.814 11.494 ( -0.277 -0.160 -1.492) 1.525 12.454 ( 0.181 0.105 0.570) 0.607 12.456 ( 0.233 0.135 0.429) 0.506 12.463 ( 0.090 0.052 -0.599) 0.608 12.465 ( 0.345 0.199 -0.436) 0.591 12.589 ( -0.068 -0.039 0.055) 0.096 12.590 ( -0.082 -0.047 -0.030) 0.099 14.071 ( -0.297 -0.171 0.112) 0.361 14.073 ( -0.286 -0.165 -0.138) 0.358 14.081 ( 0.435 0.251 0.048) 0.505 14.082 ( 0.393 0.227 -0.064) 0.459 23.701 ( -0.045 -0.026 0.052) 0.074 23.702 ( -0.046 -0.027 -0.046) 0.071 26.528 ( -3.708 -2.141 6.929) 8.145 26.590 ( 2.381 1.375 8.045) 8.502 26.618 ( -1.984 -1.146 -2.083) 3.097 26.661 ( 0.826 0.477 -2.470) 2.648 26.781 ( -0.625 -0.361 3.737) 3.806 26.783 ( 0.031 0.018 1.984) 1.984 26.851 ( -3.548 -2.049 -7.454) 8.506 26.911 ( 1.349 0.779 -11.064) 11.173 27.831 ( 2.138 1.235 2.024) 3.193 27.870 ( 0.993 0.573 -3.084) 3.290 =================== 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 3/24696 10.0 12.649 12.649 10.979 0.000 -0.000 -0.000 3/24696 20.0 3.331 3.331 3.243 0.000 -0.000 -0.000 3/24696 30.0 1.804 1.804 1.779 0.000 -0.000 -0.000 3/24696 40.0 1.234 1.234 1.208 0.000 -0.000 -0.000 3/24696 50.0 0.942 0.942 0.913 0.000 -0.000 -0.000 3/24696 60.0 0.764 0.764 0.735 0.000 -0.000 -0.000 3/24696 70.0 0.644 0.644 0.616 0.000 -0.000 -0.000 3/24696 80.0 0.557 0.557 0.531 0.000 -0.000 -0.000 3/24696 90.0 0.492 0.492 0.467 0.000 -0.000 -0.000 3/24696 100.0 0.440 0.440 0.417 0.000 -0.000 -0.000 3/24696 110.0 0.399 0.399 0.377 0.000 -0.000 -0.000 3/24696 120.0 0.364 0.364 0.344 0.000 -0.000 -0.000 3/24696 130.0 0.335 0.335 0.317 0.000 -0.000 -0.000 3/24696 140.0 0.311 0.311 0.293 0.000 -0.000 -0.000 3/24696 150.0 0.290 0.290 0.273 0.000 -0.000 -0.000 3/24696 160.0 0.271 0.271 0.256 0.000 -0.000 -0.000 3/24696 170.0 0.255 0.255 0.241 0.000 -0.000 -0.000 3/24696 180.0 0.241 0.241 0.227 0.000 -0.000 -0.000 3/24696 190.0 0.228 0.228 0.215 0.000 -0.000 -0.000 3/24696 200.0 0.217 0.217 0.205 0.000 -0.000 -0.000 3/24696 210.0 0.207 0.207 0.195 0.000 -0.000 -0.000 3/24696 220.0 0.197 0.197 0.187 0.000 -0.000 -0.000 3/24696 230.0 0.189 0.189 0.179 0.000 -0.000 -0.000 3/24696 240.0 0.181 0.181 0.172 0.000 -0.000 -0.000 3/24696 250.0 0.174 0.174 0.165 0.000 -0.000 -0.000 3/24696 260.0 0.167 0.167 0.159 0.000 -0.000 -0.000 3/24696 270.0 0.161 0.161 0.154 0.000 -0.000 -0.000 3/24696 280.0 0.156 0.156 0.149 0.000 -0.000 -0.000 3/24696 290.0 0.150 0.150 0.144 0.000 -0.000 -0.000 3/24696 300.0 0.145 0.145 0.140 0.000 -0.000 -0.000 3/24696 310.0 0.141 0.141 0.136 0.000 -0.000 -0.000 3/24696 320.0 0.137 0.137 0.132 0.000 -0.000 -0.000 3/24696 330.0 0.133 0.133 0.128 0.000 -0.000 -0.000 3/24696 340.0 0.129 0.129 0.125 0.000 -0.000 -0.000 3/24696 350.0 0.125 0.125 0.122 0.000 -0.000 -0.000 3/24696 360.0 0.122 0.122 0.119 0.000 -0.000 -0.000 3/24696 370.0 0.119 0.119 0.116 0.000 -0.000 -0.000 3/24696 380.0 0.116 0.116 0.114 0.000 -0.000 -0.000 3/24696 390.0 0.113 0.113 0.111 0.000 -0.000 -0.000 3/24696 400.0 0.110 0.110 0.109 0.000 -0.000 -0.000 3/24696 410.0 0.108 0.108 0.107 0.000 -0.000 -0.000 3/24696 420.0 0.105 0.105 0.105 0.000 -0.000 -0.000 3/24696 430.0 0.103 0.103 0.103 0.000 -0.000 -0.000 3/24696 440.0 0.101 0.101 0.101 0.000 -0.000 -0.000 3/24696 450.0 0.099 0.099 0.099 0.000 -0.000 -0.000 3/24696 460.0 0.097 0.097 0.097 0.000 -0.000 -0.000 3/24696 470.0 0.095 0.095 0.095 0.000 -0.000 -0.000 3/24696 480.0 0.093 0.093 0.094 0.000 -0.000 -0.000 3/24696 490.0 0.091 0.091 0.092 0.000 -0.000 -0.000 3/24696 500.0 0.089 0.089 0.091 0.000 -0.000 -0.000 3/24696 510.0 0.088 0.088 0.089 0.000 -0.000 -0.000 3/24696 520.0 0.086 0.086 0.088 0.000 -0.000 -0.000 3/24696 530.0 0.085 0.085 0.087 0.000 -0.000 -0.000 3/24696 540.0 0.083 0.083 0.085 0.000 -0.000 -0.000 3/24696 550.0 0.082 0.082 0.084 0.000 -0.000 -0.000 3/24696 560.0 0.080 0.080 0.083 0.000 -0.000 -0.000 3/24696 570.0 0.079 0.079 0.082 0.000 -0.000 -0.000 3/24696 580.0 0.078 0.078 0.080 0.000 -0.000 -0.000 3/24696 590.0 0.077 0.077 0.079 0.000 -0.000 -0.000 3/24696 600.0 0.075 0.075 0.078 0.000 -0.000 -0.000 3/24696 610.0 0.074 0.074 0.077 0.000 -0.000 -0.000 3/24696 620.0 0.073 0.073 0.076 0.000 -0.000 -0.000 3/24696 630.0 0.072 0.072 0.075 0.000 -0.000 -0.000 3/24696 640.0 0.071 0.071 0.074 0.000 -0.000 -0.000 3/24696 650.0 0.070 0.070 0.074 0.000 -0.000 -0.000 3/24696 660.0 0.069 0.069 0.073 0.000 -0.000 -0.000 3/24696 670.0 0.068 0.068 0.072 0.000 -0.000 -0.000 3/24696 680.0 0.067 0.067 0.071 0.000 -0.000 -0.000 3/24696 690.0 0.066 0.066 0.070 0.000 -0.000 -0.000 3/24696 700.0 0.065 0.065 0.069 0.000 -0.000 -0.000 3/24696 710.0 0.065 0.065 0.069 0.000 -0.000 -0.000 3/24696 720.0 0.064 0.064 0.068 0.000 -0.000 -0.000 3/24696 730.0 0.063 0.063 0.067 0.000 -0.000 -0.000 3/24696 740.0 0.062 0.062 0.066 0.000 -0.000 -0.000 3/24696 750.0 0.061 0.061 0.066 0.000 -0.000 -0.000 3/24696 760.0 0.061 0.061 0.065 0.000 -0.000 -0.000 3/24696 770.0 0.060 0.060 0.064 0.000 -0.000 -0.000 3/24696 780.0 0.059 0.059 0.064 0.000 -0.000 -0.000 3/24696 790.0 0.058 0.058 0.063 0.000 -0.000 -0.000 3/24696 800.0 0.058 0.058 0.062 0.000 -0.000 -0.000 3/24696 810.0 0.057 0.057 0.062 0.000 -0.000 -0.000 3/24696 820.0 0.056 0.056 0.061 0.000 -0.000 -0.000 3/24696 830.0 0.056 0.056 0.061 0.000 -0.000 -0.000 3/24696 840.0 0.055 0.055 0.060 0.000 -0.000 -0.000 3/24696 850.0 0.055 0.055 0.059 0.000 -0.000 -0.000 3/24696 860.0 0.054 0.054 0.059 0.000 -0.000 -0.000 3/24696 870.0 0.053 0.053 0.058 0.000 -0.000 -0.000 3/24696 880.0 0.053 0.053 0.058 0.000 -0.000 -0.000 3/24696 890.0 0.052 0.052 0.057 0.000 -0.000 -0.000 3/24696 900.0 0.052 0.052 0.057 0.000 -0.000 -0.000 3/24696 910.0 0.051 0.051 0.056 0.000 -0.000 -0.000 3/24696 920.0 0.051 0.051 0.056 0.000 -0.000 -0.000 3/24696 930.0 0.050 0.050 0.055 0.000 -0.000 -0.000 3/24696 940.0 0.050 0.050 0.055 0.000 -0.000 -0.000 3/24696 950.0 0.049 0.049 0.054 0.000 -0.000 -0.000 3/24696 960.0 0.049 0.049 0.054 0.000 -0.000 -0.000 3/24696 970.0 0.048 0.048 0.054 0.000 -0.000 -0.000 3/24696 980.0 0.048 0.048 0.053 0.000 -0.000 -0.000 3/24696 990.0 0.047 0.047 0.053 0.000 -0.000 -0.000 3/24696 1000.0 0.047 0.047 0.052 0.000 -0.000 -0.000 3/24696 Thermal conductivity related properties were written into "kappa-m777.hdf5". Summary of calculation was written in "phono3py.yaml". -------------------------[time 2026-01-08 01:12:26]------------------------- _ ___ _ __ __| | / _ \ '_ \ / _` | | __/ | | | (_| | \___|_| |_|\__,_|