# Fileset [LTC-calc.log](https://mdr.nims.go.jp/filesets/e52d4fee-5f12-4c90-a343-9777de983a6a/download) ## Creator [Atsushi Togo](https://orcid.org/0000-0001-8393-9766) ## Rights Creative Commons Attribution 4.0 International[Creative Commons BY Attribution 4.0 International](https://creativecommons.org/licenses/by/4.0/) ## Other metadata [First-principles lattice thermal conductivity calculation for Zn3(PS4)2 / P-4n2 (118) / materials id 30311](https://mdr.nims.go.jp/datasets/67b2925f-555e-4f72-b6ef-daf3c5e04901) ## Fulltext ------------------------------------ calculate fc2 ------------------------------------ _ _ __ | |__ ___ _ __ ___ _ __ _ _ | '_ \| '_ \ / _ \| '_ \ / _ \ | '_ \| | | | | |_) | | | | (_) | | | | (_) || |_) | |_| | | .__/|_| |_|\___/|_| |_|\___(_) .__/ \__, | |_| |_| |___/ 2.47.1-------------------------[time 2026-01-08 08:44:04]-------------------------Compiled with OpenMP support (max 128 threads).Running in phonopy.load mode.Python version 3.14.2Spglib version 2.6.1Crystal structure was read from "phonopy_mlp_eval_fc2_dataset.yaml.xz".Unit of length: angstromSettings: Supercell: [2 2 1] Primitive matrix: [1. 0. 0.] [0. 1. 0.] [0. 0. 1.]Spacegroup: P-4n2 (118)Number of symmetry operations in supercell: 32------------------------------ primitive cell ------------------------------Lattice vectors: a 7.713288620000000 0.000000000000000 0.000000000000000 b 0.000000000000000 7.713288620000000 0.000000000000000 c 0.000000000000000 0.000000000000000 9.045381280000001Atomic positions (fractional): *1 P 0.75701762166485 0.74298237833515 0.75000000000000 30.974 2 P 0.74298237833515 0.24298237833515 0.25000000000000 30.974 3 P 0.25701762166485 0.75701762166485 0.25000000000000 30.974 4 P 0.24298237833515 0.25701762166485 0.75000000000000 30.974 *5 S 0.48302297480732 0.24812677790778 0.64067779528310 32.065 6 S 0.24812677790778 0.51697702519268 0.35932220471690 32.065 7 S 0.74812677790778 0.98302297480732 0.85932220471690 32.065 8 S 0.25187322209222 0.01697702519268 0.85932220471690 32.065 9 S 0.01697702519268 0.74812677790778 0.14067779528311 32.065 10 S 0.98302297480732 0.25187322209222 0.14067779528311 32.065 *11 S 0.97068381939200 0.76673538874045 0.62310972806625 32.065 12 S 0.76673538874045 0.02931618060800 0.37689027193375 32.065 13 S 0.23326461125955 0.97068381939200 0.37689027193375 32.065 14 S 0.02931618060800 0.23326461125955 0.62310972806625 32.065 15 S 0.73326461125955 0.52931618060800 0.87689027193375 32.065 16 S 0.26673538874045 0.47068381939200 0.87689027193375 32.065 17 S 0.47068381939200 0.73326461125955 0.12310972806625 32.065 18 S 0.52931618060800 0.26673538874045 0.12310972806625 32.065 19 S 0.51697702519268 0.75187322209222 0.64067779528310 32.065 20 S 0.75187322209222 0.48302297480732 0.35932220471690 32.065 *21 Zn 0.00000000000000 0.50000000000000 0.98534759218296 65.380 22 Zn 0.50000000000000 0.00000000000000 0.01465240781704 65.380 23 Zn 0.00000000000000 0.50000000000000 0.51465240781704 65.380 24 Zn 0.50000000000000 0.00000000000000 0.48534759218296 65.380 *25 Zn 0.50000000000000 0.50000000000000 0.50000000000000 65.380 26 Zn 0.00000000000000 0.00000000000000 0.00000000000000 65.380-------------------------------- unit cell ---------------------------------Lattice vectors: a 7.713288620000000 0.000000000000000 0.000000000000000 b 0.000000000000000 7.713288620000000 0.000000000000000 c 0.000000000000000 0.000000000000000 9.045381280000001Atomic positions (fractional): *1 P 0.75701762166485 0.74298237833515 0.75000000000000 30.974 > 1 2 P 0.74298237833515 0.24298237833515 0.25000000000000 30.974 > 2 3 P 0.25701762166485 0.75701762166485 0.25000000000000 30.974 > 3 4 P 0.24298237833515 0.25701762166485 0.75000000000000 30.974 > 4 *5 S 0.48302297480732 0.24812677790778 0.64067779528310 32.065 > 5 6 S 0.24812677790778 0.51697702519268 0.35932220471690 32.065 > 6 7 S 0.74812677790778 0.98302297480732 0.85932220471690 32.065 > 7 8 S 0.25187322209222 0.01697702519268 0.85932220471690 32.065 > 8 9 S 0.01697702519268 0.74812677790778 0.14067779528311 32.065 > 9 10 S 0.98302297480732 0.25187322209222 0.14067779528311 32.065 > 10 *11 S 0.97068381939200 0.76673538874045 0.62310972806625 32.065 > 11 12 S 0.76673538874045 0.02931618060800 0.37689027193375 32.065 > 12 13 S 0.23326461125955 0.97068381939200 0.37689027193375 32.065 > 13 14 S 0.02931618060800 0.23326461125955 0.62310972806625 32.065 > 14 15 S 0.73326461125955 0.52931618060800 0.87689027193375 32.065 > 15 16 S 0.26673538874045 0.47068381939200 0.87689027193375 32.065 > 16 17 S 0.47068381939200 0.73326461125955 0.12310972806625 32.065 > 17 18 S 0.52931618060800 0.26673538874045 0.12310972806625 32.065 > 18 19 S 0.51697702519268 0.75187322209222 0.64067779528310 32.065 > 19 20 S 0.75187322209222 0.48302297480732 0.35932220471690 32.065 > 20 *21 Zn 0.00000000000000 0.50000000000000 0.98534759218296 65.380 > 21 22 Zn 0.50000000000000 0.00000000000000 0.01465240781704 65.380 > 22 23 Zn 0.00000000000000 0.50000000000000 0.51465240781704 65.380 > 23 24 Zn 0.50000000000000 0.00000000000000 0.48534759218296 65.380 > 24 *25 Zn 0.50000000000000 0.50000000000000 0.50000000000000 65.380 > 25 26 Zn 0.00000000000000 0.00000000000000 0.00000000000000 65.380 > 26-------------------------------- super cell --------------------------------Lattice vectors: a 15.426577240000000 0.000000000000000 0.000000000000000 b 0.000000000000000 15.426577240000000 0.000000000000000 c 0.000000000000000 0.000000000000000 9.045381280000001Atomic positions (fractional): *1 P 0.37850881083243 0.37149118916757 0.75000000000000 30.974 > 1 2 P 0.87850881083243 0.37149118916757 0.75000000000000 30.974 > 1 3 P 0.37850881083243 0.87149118916757 0.75000000000000 30.974 > 1 4 P 0.87850881083243 0.87149118916757 0.75000000000000 30.974 > 1 5 P 0.37149118916757 0.12149118916757 0.25000000000000 30.974 > 2 6 P 0.87149118916757 0.12149118916757 0.25000000000000 30.974 > 2 7 P 0.37149118916757 0.62149118916757 0.25000000000000 30.974 > 2 8 P 0.87149118916757 0.62149118916757 0.25000000000000 30.974 > 2 9 P 0.12850881083243 0.37850881083243 0.25000000000000 30.974 > 3 10 P 0.62850881083243 0.37850881083243 0.25000000000000 30.974 > 3 11 P 0.12850881083243 0.87850881083243 0.25000000000000 30.974 > 3 12 P 0.62850881083243 0.87850881083243 0.25000000000000 30.974 > 3 13 P 0.12149118916757 0.12850881083243 0.75000000000000 30.974 > 4 14 P 0.62149118916757 0.12850881083243 0.75000000000000 30.974 > 4 15 P 0.12149118916757 0.62850881083243 0.75000000000000 30.974 > 4 16 P 0.62149118916757 0.62850881083243 0.75000000000000 30.974 > 4 *17 S 0.24151148740366 0.12406338895389 0.64067779528310 32.065 > 5 18 S 0.74151148740366 0.12406338895389 0.64067779528310 32.065 > 5 19 S 0.24151148740366 0.62406338895389 0.64067779528310 32.065 > 5 20 S 0.74151148740366 0.62406338895389 0.64067779528310 32.065 > 5 21 S 0.12406338895389 0.25848851259634 0.35932220471690 32.065 > 6 22 S 0.62406338895389 0.25848851259634 0.35932220471690 32.065 > 6 23 S 0.12406338895389 0.75848851259634 0.35932220471690 32.065 > 6 24 S 0.62406338895389 0.75848851259634 0.35932220471690 32.065 > 6 25 S 0.37406338895389 0.49151148740366 0.85932220471690 32.065 > 7 26 S 0.87406338895389 0.49151148740366 0.85932220471690 32.065 > 7 27 S 0.37406338895389 0.99151148740366 0.85932220471690 32.065 > 7 28 S 0.87406338895389 0.99151148740366 0.85932220471690 32.065 > 7 29 S 0.12593661104611 0.00848851259634 0.85932220471690 32.065 > 8 30 S 0.62593661104611 0.00848851259634 0.85932220471690 32.065 > 8 31 S 0.12593661104611 0.50848851259634 0.85932220471690 32.065 > 8 32 S 0.62593661104611 0.50848851259634 0.85932220471690 32.065 > 8 33 S 0.00848851259634 0.37406338895389 0.14067779528311 32.065 > 9 34 S 0.50848851259634 0.37406338895389 0.14067779528311 32.065 > 9 35 S 0.00848851259634 0.87406338895389 0.14067779528311 32.065 > 9 36 S 0.50848851259634 0.87406338895389 0.14067779528311 32.065 > 9 37 S 0.49151148740366 0.12593661104611 0.14067779528311 32.065 > 10 38 S 0.99151148740366 0.12593661104611 0.14067779528311 32.065 > 10 39 S 0.49151148740366 0.62593661104611 0.14067779528311 32.065 > 10 40 S 0.99151148740366 0.62593661104611 0.14067779528311 32.065 > 10 *41 S 0.48534190969600 0.38336769437023 0.62310972806625 32.065 > 11 42 S 0.98534190969600 0.38336769437023 0.62310972806625 32.065 > 11 43 S 0.48534190969600 0.88336769437023 0.62310972806625 32.065 > 11 44 S 0.98534190969600 0.88336769437023 0.62310972806625 32.065 > 11 45 S 0.38336769437023 0.01465809030400 0.37689027193375 32.065 > 12 46 S 0.88336769437023 0.01465809030400 0.37689027193375 32.065 > 12 47 S 0.38336769437023 0.51465809030400 0.37689027193375 32.065 > 12 48 S 0.88336769437023 0.51465809030400 0.37689027193375 32.065 > 12 49 S 0.11663230562977 0.48534190969600 0.37689027193375 32.065 > 13 50 S 0.61663230562977 0.48534190969600 0.37689027193375 32.065 > 13 51 S 0.11663230562977 0.98534190969600 0.37689027193375 32.065 > 13 52 S 0.61663230562977 0.98534190969600 0.37689027193375 32.065 > 13 53 S 0.01465809030400 0.11663230562977 0.62310972806625 32.065 > 14 54 S 0.51465809030400 0.11663230562977 0.62310972806625 32.065 > 14 55 S 0.01465809030400 0.61663230562977 0.62310972806625 32.065 > 14 56 S 0.51465809030400 0.61663230562977 0.62310972806625 32.065 > 14 57 S 0.36663230562977 0.26465809030400 0.87689027193375 32.065 > 15 58 S 0.86663230562977 0.26465809030400 0.87689027193375 32.065 > 15 59 S 0.36663230562977 0.76465809030400 0.87689027193375 32.065 > 15 60 S 0.86663230562977 0.76465809030400 0.87689027193375 32.065 > 15 61 S 0.13336769437023 0.23534190969600 0.87689027193375 32.065 > 16 62 S 0.63336769437023 0.23534190969600 0.87689027193375 32.065 > 16 63 S 0.13336769437023 0.73534190969600 0.87689027193375 32.065 > 16 64 S 0.63336769437023 0.73534190969600 0.87689027193375 32.065 > 16 65 S 0.23534190969600 0.36663230562977 0.12310972806625 32.065 > 17 66 S 0.73534190969600 0.36663230562977 0.12310972806625 32.065 > 17 67 S 0.23534190969600 0.86663230562977 0.12310972806625 32.065 > 17 68 S 0.73534190969600 0.86663230562977 0.12310972806625 32.065 > 17 69 S 0.26465809030400 0.13336769437023 0.12310972806625 32.065 > 18 70 S 0.76465809030400 0.13336769437023 0.12310972806625 32.065 > 18 71 S 0.26465809030400 0.63336769437023 0.12310972806625 32.065 > 18 72 S 0.76465809030400 0.63336769437023 0.12310972806625 32.065 > 18 73 S 0.25848851259634 0.37593661104611 0.64067779528310 32.065 > 19 74 S 0.75848851259634 0.37593661104611 0.64067779528310 32.065 > 19 75 S 0.25848851259634 0.87593661104611 0.64067779528310 32.065 > 19 76 S 0.75848851259634 0.87593661104611 0.64067779528310 32.065 > 19 77 S 0.37593661104611 0.24151148740366 0.35932220471690 32.065 > 20 78 S 0.87593661104611 0.24151148740366 0.35932220471690 32.065 > 20 79 S 0.37593661104611 0.74151148740366 0.35932220471690 32.065 > 20 80 S 0.87593661104611 0.74151148740366 0.35932220471690 32.065 > 20 *81 Zn 0.00000000000000 0.25000000000000 0.98534759218296 65.380 > 21 82 Zn 0.50000000000000 0.25000000000000 0.98534759218296 65.380 > 21 83 Zn 0.00000000000000 0.75000000000000 0.98534759218296 65.380 > 21 84 Zn 0.50000000000000 0.75000000000000 0.98534759218296 65.380 > 21 85 Zn 0.25000000000000 0.00000000000000 0.01465240781704 65.380 > 22 86 Zn 0.75000000000000 0.00000000000000 0.01465240781704 65.380 > 22 87 Zn 0.25000000000000 0.50000000000000 0.01465240781704 65.380 > 22 88 Zn 0.75000000000000 0.50000000000000 0.01465240781704 65.380 > 22 89 Zn 0.00000000000000 0.25000000000000 0.51465240781704 65.380 > 23 90 Zn 0.50000000000000 0.25000000000000 0.51465240781704 65.380 > 23 91 Zn 0.00000000000000 0.75000000000000 0.51465240781704 65.380 > 23 92 Zn 0.50000000000000 0.75000000000000 0.51465240781704 65.380 > 23 93 Zn 0.25000000000000 0.00000000000000 0.48534759218296 65.380 > 24 94 Zn 0.75000000000000 0.00000000000000 0.48534759218296 65.380 > 24 95 Zn 0.25000000000000 0.50000000000000 0.48534759218296 65.380 > 24 96 Zn 0.75000000000000 0.50000000000000 0.48534759218296 65.380 > 24 *97 Zn 0.25000000000000 0.25000000000000 0.50000000000000 65.380 > 25 98 Zn 0.75000000000000 0.25000000000000 0.50000000000000 65.380 > 25 99 Zn 0.25000000000000 0.75000000000000 0.50000000000000 65.380 > 25 100 Zn 0.75000000000000 0.75000000000000 0.50000000000000 65.380 > 25 101 Zn 0.00000000000000 0.00000000000000 0.00000000000000 65.380 > 26 102 Zn 0.50000000000000 0.00000000000000 0.00000000000000 65.380 > 26 103 Zn 0.00000000000000 0.50000000000000 0.00000000000000 65.380 > 26 104 Zn 0.50000000000000 0.50000000000000 0.00000000000000 65.380 > 26----------------------------------------------------------------------------NAC parameters were read from "phonopy_mlp_eval_fc2_dataset.yaml.xz".--------------------------- Dielectric constant ---------------------------- 5.8939209 0.0000000 0.0000000 0.0000000 5.8939209 0.0000000 0.0000000 0.0000000 6.1731301-------------------------- Born effective charges -------------------------- 1 P 2.8050466 -0.2605874 0.0723151 -0.2605874 2.8050466 0.0723151 -0.0338277 -0.0338277 3.0813416 2 P 2.8050466 0.2605874 -0.0723151 0.2605874 2.8050466 0.0723151 0.0338277 -0.0338277 3.0813416 3 P 2.8050466 0.2605874 0.0723151 0.2605874 2.8050466 -0.0723151 -0.0338277 0.0338277 3.0813416 4 P 2.8050466 -0.2605874 -0.0723151 -0.2605874 2.8050466 -0.0723151 0.0338277 0.0338277 3.0813416 5 S -1.6372852 0.0274784 0.6448687 0.0414410 -1.6594227 0.0059817 0.7961901 -0.0290112 -1.5387513 6 S -1.6594227 -0.0414410 -0.0059817 -0.0274784 -1.6372852 0.6448687 0.0290112 0.7961901 -1.5387513 7 S -1.6594227 0.0414410 -0.0059817 0.0274784 -1.6372852 -0.6448687 0.0290112 -0.7961901 -1.5387513 8 S -1.6594227 0.0414410 0.0059817 0.0274784 -1.6372852 0.6448687 -0.0290112 0.7961901 -1.5387513 9 S -1.6372852 -0.0274784 -0.6448687 -0.0414410 -1.6594227 0.0059817 -0.7961901 -0.0290112 -1.5387513 10 S -1.6372852 -0.0274784 0.6448687 -0.0414410 -1.6594227 -0.0059817 0.7961901 0.0290112 -1.5387513 11 S -1.4348298 0.3555813 0.4492983 0.3285085 -1.1178793 -0.3716615 0.5813862 -0.3642906 -1.4798636 12 S -1.1178793 -0.3285085 0.3716615 -0.3555813 -1.4348298 0.4492983 0.3642906 0.5813862 -1.4798636 13 S -1.1178793 -0.3285085 -0.3716615 -0.3555813 -1.4348298 -0.4492983 -0.3642906 -0.5813862 -1.4798636 14 S -1.4348298 0.3555813 -0.4492983 0.3285085 -1.1178793 0.3716615 -0.5813862 0.3642906 -1.4798636 15 S -1.1178793 0.3285085 -0.3716615 0.3555813 -1.4348298 0.4492983 -0.3642906 0.5813862 -1.4798636 16 S -1.1178793 0.3285085 0.3716615 0.3555813 -1.4348298 -0.4492983 0.3642906 -0.5813862 -1.4798636 17 S -1.4348298 -0.3555813 0.4492983 -0.3285085 -1.1178793 0.3716615 0.5813862 0.3642906 -1.4798636 18 S -1.4348298 -0.3555813 -0.4492983 -0.3285085 -1.1178793 -0.3716615 -0.5813862 -0.3642906 -1.4798636 19 S -1.6372852 0.0274784 -0.6448687 0.0414410 -1.6594227 -0.0059817 -0.7961901 0.0290112 -1.5387513 20 S -1.6594227 -0.0414410 0.0059817 -0.0274784 -1.6372852 -0.6448687 -0.0290112 -0.7961901 -1.5387513 21 Zn 1.9118631 0.4403499 -0.0000000 -0.5438334 2.1335952 -0.0000000 -0.0000000 -0.0000000 2.0253757 22 Zn 2.1335952 0.5438334 -0.0000000 -0.4403499 1.9118631 -0.0000000 -0.0000000 -0.0000000 2.0253757 23 Zn 2.1335952 -0.5438334 -0.0000000 0.4403499 1.9118631 -0.0000000 -0.0000000 -0.0000000 2.0253757 24 Zn 1.9118631 -0.4403499 -0.0000000 0.5438334 2.1335952 -0.0000000 -0.0000000 -0.0000000 2.0253757 25 Zn 2.0432826 0.4627661 -0.0000000 -0.4627661 2.0432826 -0.0000000 -0.0000000 -0.0000000 1.8610253 26 Zn 2.0432826 -0.4627661 -0.0000000 0.4627661 2.0432826 -0.0000000 -0.0000000 -0.0000000 1.8610253----------------------------------------------------------------------------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: 312/312Permutation basis: 12480/12480Construct permutation basis matrix.Finding block diagonal structure in projector.Using scipy connected_components.Rank of projector: 1583Number of blocks in projector: 1583Finding block diagonal structure in projector.Using scipy connected_components.Number of blocks in projector (Sum rule): 4--- Eigsh_solver_block: 1 / 4 ---Block_size: 666Use submatrix version of eigh solver.(1) Block: 500 / 666 (2) Block: 250 / 500 (2) 241 eigenvectors found. (2) Block: 500 / 500 (2) 240 eigenvectors found. (2) Complementary block size: 19 (2) Compute compressed projector. (2) Use standard solver. (2) 9 eigenvectors found.(1) 490 eigenvectors found.(1) Block: 666 / 666(1) 158 eigenvectors found.(1) Complementary block size: 18(1) Compute compressed projector.(1) Use standard solver.(1) 8 eigenvectors found.--- Eigsh_solver_block: 2 / 4 ---Block_size: 369Use standard eigh solver.--- Eigsh_solver_block: 3 / 4 ---Block_size: 355Use standard eigh solver.--- Eigsh_solver_block: 4 / 4 ---Block_size: 193Use standard eigh solver.Tree of FC basis block matrices:- (1583, 1552), data: False|-- (193, 188), data: True|-- (355, 347), data: True|-- (369, 361), data: True|-- (666, 656), data: False |-- (666, 8), data: (666, 18) @ (18, 8) |-- (166, 158), data: True |-- (500, 490), data: False |-- (500, 9), data: (500, 19) @ (19, 9) |-- (250, 240), data: True |-- (250, 241), data: True-----Solver_atoms: 1 -- 104 / 104Time (Solver_compr_matrix_reshape): 0.003Solver_block: 100 / 400 - Time: 2.105Solver_block: 200 / 400 - Time: 2.092Solver_block: 300 / 400 - Time: 2.082Solver_block: 400 / 400 - Time: 2.088Solver: Calculate X.T @ X and X.T @ y (disp @ compr @ eigvecs).T @ (disp @ compr @ eigvecs): 8.486--------------------------------- Symfc end --------------------------------Max drift of force constants: 0.00000000 (xx) 0.00000000 (xx) Permutation basis: 312/312Permutation basis: 12480/12480Construct permutation basis matrix.Finding block diagonal structure in projector.Using scipy connected_components.Rank of projector: 1583Number of blocks in projector: 1583Finding block diagonal structure in projector.Using scipy connected_components.Number of blocks in projector (Sum rule): 4--- Eigsh_solver_block: 1 / 4 ---Block_size: 666Use submatrix version of eigh solver.(1) Block: 500 / 666 (2) Block: 250 / 500 (2) 241 eigenvectors found. (2) Block: 500 / 500 (2) 240 eigenvectors found. (2) Complementary block size: 19 (2) Compute compressed projector. (2) Use standard solver. (2) 9 eigenvectors found.(1) 490 eigenvectors found.(1) Block: 666 / 666(1) 158 eigenvectors found.(1) Complementary block size: 18(1) Compute compressed projector.(1) Use standard solver.(1) 8 eigenvectors found.--- Eigsh_solver_block: 2 / 4 ---Block_size: 369Use standard eigh solver.--- Eigsh_solver_block: 3 / 4 ---Block_size: 355Use standard eigh solver.--- Eigsh_solver_block: 4 / 4 ---Block_size: 193Use standard eigh solver.Tree of FC basis block matrices:- (1583, 1552), data: False|-- (193, 188), data: True|-- (355, 347), data: True|-- (369, 361), data: True|-- (666, 656), data: False |-- (666, 8), data: (666, 18) @ (18, 8) |-- (166, 158), data: True |-- (500, 490), data: False |-- (500, 9), data: (500, 19) @ (19, 9) |-- (250, 240), data: True |-- (250, 241), data: TrueMax drift after symmetrization by symfc projector: 0.00000000 (xx) 0.00000000 (xx) Force constants are written into "force_constants.hdf5".---------------------------------------------------------------------------- One of the following run modes may be specified for phonon calculations. - Mesh sampling (MESH, --mesh) - Q-points (QPOINTS, --qpoints) - Band structure (BAND, --band) - Animation (ANIME, --anime) - Modulation (MODULATION, --modulation) - Characters of Irreps (IRREPS, --irreps) - Create displacements (CREATE_DISPLACEMENTS, -d)----------------------------------------------------------------------------Summary of calculation was written in "phonopy.yaml".-------------------------[time 2026-01-08 08:44:29]------------------------- _ ___ _ __ __| | / _ \ '_ \ / _` | | __/ | | | (_| | \___|_| |_|\__,_|---------------------------------- calculate fc3 ----------------------------------- _ _____ _ __ | |__ ___ _ __ ___|___ / _ __ _ _ | '_ \| '_ \ / _ \| '_ \ / _ \ |_ \| '_ \| | | | | |_) | | | | (_) | | | | (_) |__) | |_) | |_| | | .__/|_| |_|\___/|_| |_|\___/____/| .__/ \__, | |_| |_| |___/ 3.23.0-------------------------[time 2026-01-08 08:44:29]-------------------------Compiled with OpenMP support (max 128 threads).Running in phono3py.load mode.Python version 3.14.2Spglib version 2.6.1----------------------------- General settings -----------------------------Run mode: force constantsHDF5 data compression filter: gzipCrystal structure was read from "phono3py_mlp_eval_fc3_disp.yaml.xz".Supercell (dim): [2 2 1]Primitive matrix: [1. 0. 0.] [0. 1. 0.] [0. 0. 1.]Spacegroup: P-4n2 (118)------------------------------ primitive cell ------------------------------Lattice vectors: a 7.713288620000000 0.000000000000000 0.000000000000000 b 0.000000000000000 7.713288620000000 0.000000000000000 c 0.000000000000000 0.000000000000000 9.045381280000001Atomic positions (fractional): 1 P 0.75701762166485 0.74298237833515 0.75000000000000 30.974 2 P 0.74298237833515 0.24298237833515 0.25000000000000 30.974 3 P 0.25701762166485 0.75701762166485 0.25000000000000 30.974 4 P 0.24298237833515 0.25701762166485 0.75000000000000 30.974 5 S 0.48302297480732 0.24812677790778 0.64067779528310 32.065 6 S 0.24812677790778 0.51697702519268 0.35932220471690 32.065 7 S 0.74812677790778 0.98302297480732 0.85932220471690 32.065 8 S 0.25187322209222 0.01697702519268 0.85932220471690 32.065 9 S 0.01697702519268 0.74812677790778 0.14067779528311 32.065 10 S 0.98302297480732 0.25187322209222 0.14067779528311 32.065 11 S 0.97068381939200 0.76673538874045 0.62310972806625 32.065 12 S 0.76673538874045 0.02931618060800 0.37689027193375 32.065 13 S 0.23326461125955 0.97068381939200 0.37689027193375 32.065 14 S 0.02931618060800 0.23326461125955 0.62310972806625 32.065 15 S 0.73326461125955 0.52931618060800 0.87689027193375 32.065 16 S 0.26673538874045 0.47068381939200 0.87689027193375 32.065 17 S 0.47068381939200 0.73326461125955 0.12310972806625 32.065 18 S 0.52931618060800 0.26673538874045 0.12310972806625 32.065 19 S 0.51697702519268 0.75187322209222 0.64067779528310 32.065 20 S 0.75187322209222 0.48302297480732 0.35932220471690 32.065 21 Zn 0.00000000000000 0.50000000000000 0.98534759218296 65.380 22 Zn 0.50000000000000 0.00000000000000 0.01465240781704 65.380 23 Zn 0.00000000000000 0.50000000000000 0.51465240781704 65.380 24 Zn 0.50000000000000 0.00000000000000 0.48534759218296 65.380 25 Zn 0.50000000000000 0.50000000000000 0.50000000000000 65.380 26 Zn 0.00000000000000 0.00000000000000 0.00000000000000 65.380-------------------------------- supercell ---------------------------------Lattice vectors: a 15.426577240000000 0.000000000000000 0.000000000000000 b 0.000000000000000 15.426577240000000 0.000000000000000 c 0.000000000000000 0.000000000000000 9.045381280000001Atomic positions (fractional): 1 P 0.37850881083243 0.37149118916757 0.75000000000000 30.974 > 1 2 P 0.87850881083243 0.37149118916757 0.75000000000000 30.974 > 1 3 P 0.37850881083243 0.87149118916757 0.75000000000000 30.974 > 1 4 P 0.87850881083243 0.87149118916757 0.75000000000000 30.974 > 1 5 P 0.37149118916757 0.12149118916757 0.25000000000000 30.974 > 5 6 P 0.87149118916757 0.12149118916757 0.25000000000000 30.974 > 5 7 P 0.37149118916757 0.62149118916757 0.25000000000000 30.974 > 5 8 P 0.87149118916757 0.62149118916757 0.25000000000000 30.974 > 5 9 P 0.12850881083243 0.37850881083243 0.25000000000000 30.974 > 9 10 P 0.62850881083243 0.37850881083243 0.25000000000000 30.974 > 9 11 P 0.12850881083243 0.87850881083243 0.25000000000000 30.974 > 9 12 P 0.62850881083243 0.87850881083243 0.25000000000000 30.974 > 9 13 P 0.12149118916757 0.12850881083243 0.75000000000000 30.974 > 13 14 P 0.62149118916757 0.12850881083243 0.75000000000000 30.974 > 13 15 P 0.12149118916757 0.62850881083243 0.75000000000000 30.974 > 13 16 P 0.62149118916757 0.62850881083243 0.75000000000000 30.974 > 13 17 S 0.24151148740366 0.12406338895389 0.64067779528310 32.065 > 17 18 S 0.74151148740366 0.12406338895389 0.64067779528310 32.065 > 17 19 S 0.24151148740366 0.62406338895389 0.64067779528310 32.065 > 17 20 S 0.74151148740366 0.62406338895389 0.64067779528310 32.065 > 17 21 S 0.12406338895389 0.25848851259634 0.35932220471690 32.065 > 21 22 S 0.62406338895389 0.25848851259634 0.35932220471690 32.065 > 21 23 S 0.12406338895389 0.75848851259634 0.35932220471690 32.065 > 21 24 S 0.62406338895389 0.75848851259634 0.35932220471690 32.065 > 21 25 S 0.37406338895389 0.49151148740366 0.85932220471690 32.065 > 25 26 S 0.87406338895389 0.49151148740366 0.85932220471690 32.065 > 25 27 S 0.37406338895389 0.99151148740366 0.85932220471690 32.065 > 25 28 S 0.87406338895389 0.99151148740366 0.85932220471690 32.065 > 25 29 S 0.12593661104611 0.00848851259634 0.85932220471690 32.065 > 29 30 S 0.62593661104611 0.00848851259634 0.85932220471690 32.065 > 29 31 S 0.12593661104611 0.50848851259634 0.85932220471690 32.065 > 29 32 S 0.62593661104611 0.50848851259634 0.85932220471690 32.065 > 29 33 S 0.00848851259634 0.37406338895389 0.14067779528311 32.065 > 33 34 S 0.50848851259634 0.37406338895389 0.14067779528311 32.065 > 33 35 S 0.00848851259634 0.87406338895389 0.14067779528311 32.065 > 33 36 S 0.50848851259634 0.87406338895389 0.14067779528311 32.065 > 33 37 S 0.49151148740366 0.12593661104611 0.14067779528311 32.065 > 37 38 S 0.99151148740366 0.12593661104611 0.14067779528311 32.065 > 37 39 S 0.49151148740366 0.62593661104611 0.14067779528311 32.065 > 37 40 S 0.99151148740366 0.62593661104611 0.14067779528311 32.065 > 37 41 S 0.48534190969600 0.38336769437023 0.62310972806625 32.065 > 41 42 S 0.98534190969600 0.38336769437023 0.62310972806625 32.065 > 41 43 S 0.48534190969600 0.88336769437023 0.62310972806625 32.065 > 41 44 S 0.98534190969600 0.88336769437023 0.62310972806625 32.065 > 41 45 S 0.38336769437023 0.01465809030400 0.37689027193375 32.065 > 45 46 S 0.88336769437023 0.01465809030400 0.37689027193375 32.065 > 45 47 S 0.38336769437023 0.51465809030400 0.37689027193375 32.065 > 45 48 S 0.88336769437023 0.51465809030400 0.37689027193375 32.065 > 45 49 S 0.11663230562977 0.48534190969600 0.37689027193375 32.065 > 49 50 S 0.61663230562977 0.48534190969600 0.37689027193375 32.065 > 49 51 S 0.11663230562977 0.98534190969600 0.37689027193375 32.065 > 49 52 S 0.61663230562977 0.98534190969600 0.37689027193375 32.065 > 49 53 S 0.01465809030400 0.11663230562977 0.62310972806625 32.065 > 53 54 S 0.51465809030400 0.11663230562977 0.62310972806625 32.065 > 53 55 S 0.01465809030400 0.61663230562977 0.62310972806625 32.065 > 53 56 S 0.51465809030400 0.61663230562977 0.62310972806625 32.065 > 53 57 S 0.36663230562977 0.26465809030400 0.87689027193375 32.065 > 57 58 S 0.86663230562977 0.26465809030400 0.87689027193375 32.065 > 57 59 S 0.36663230562977 0.76465809030400 0.87689027193375 32.065 > 57 60 S 0.86663230562977 0.76465809030400 0.87689027193375 32.065 > 57 61 S 0.13336769437023 0.23534190969600 0.87689027193375 32.065 > 61 62 S 0.63336769437023 0.23534190969600 0.87689027193375 32.065 > 61 63 S 0.13336769437023 0.73534190969600 0.87689027193375 32.065 > 61 64 S 0.63336769437023 0.73534190969600 0.87689027193375 32.065 > 61 65 S 0.23534190969600 0.36663230562977 0.12310972806625 32.065 > 65 66 S 0.73534190969600 0.36663230562977 0.12310972806625 32.065 > 65 67 S 0.23534190969600 0.86663230562977 0.12310972806625 32.065 > 65 68 S 0.73534190969600 0.86663230562977 0.12310972806625 32.065 > 65 69 S 0.26465809030400 0.13336769437023 0.12310972806625 32.065 > 69 70 S 0.76465809030400 0.13336769437023 0.12310972806625 32.065 > 69 71 S 0.26465809030400 0.63336769437023 0.12310972806625 32.065 > 69 72 S 0.76465809030400 0.63336769437023 0.12310972806625 32.065 > 69 73 S 0.25848851259634 0.37593661104611 0.64067779528310 32.065 > 73 74 S 0.75848851259634 0.37593661104611 0.64067779528310 32.065 > 73 75 S 0.25848851259634 0.87593661104611 0.64067779528310 32.065 > 73 76 S 0.75848851259634 0.87593661104611 0.64067779528310 32.065 > 73 77 S 0.37593661104611 0.24151148740366 0.35932220471690 32.065 > 77 78 S 0.87593661104611 0.24151148740366 0.35932220471690 32.065 > 77 79 S 0.37593661104611 0.74151148740366 0.35932220471690 32.065 > 77 80 S 0.87593661104611 0.74151148740366 0.35932220471690 32.065 > 77 81 Zn 0.00000000000000 0.25000000000000 0.98534759218296 65.380 > 81 82 Zn 0.50000000000000 0.25000000000000 0.98534759218296 65.380 > 81 83 Zn 0.00000000000000 0.75000000000000 0.98534759218296 65.380 > 81 84 Zn 0.50000000000000 0.75000000000000 0.98534759218296 65.380 > 81 85 Zn 0.25000000000000 0.00000000000000 0.01465240781704 65.380 > 85 86 Zn 0.75000000000000 0.00000000000000 0.01465240781704 65.380 > 85 87 Zn 0.25000000000000 0.50000000000000 0.01465240781704 65.380 > 85 88 Zn 0.75000000000000 0.50000000000000 0.01465240781704 65.380 > 85 89 Zn 0.00000000000000 0.25000000000000 0.51465240781704 65.380 > 89 90 Zn 0.50000000000000 0.25000000000000 0.51465240781704 65.380 > 89 91 Zn 0.00000000000000 0.75000000000000 0.51465240781704 65.380 > 89 92 Zn 0.50000000000000 0.75000000000000 0.51465240781704 65.380 > 89 93 Zn 0.25000000000000 0.00000000000000 0.48534759218296 65.380 > 93 94 Zn 0.75000000000000 0.00000000000000 0.48534759218296 65.380 > 93 95 Zn 0.25000000000000 0.50000000000000 0.48534759218296 65.380 > 93 96 Zn 0.75000000000000 0.50000000000000 0.48534759218296 65.380 > 93 97 Zn 0.25000000000000 0.25000000000000 0.50000000000000 65.380 > 97 98 Zn 0.75000000000000 0.25000000000000 0.50000000000000 65.380 > 97 99 Zn 0.25000000000000 0.75000000000000 0.50000000000000 65.380 > 97 100 Zn 0.75000000000000 0.75000000000000 0.50000000000000 65.380 > 97 101 Zn 0.00000000000000 0.00000000000000 0.00000000000000 65.380 > 101 102 Zn 0.50000000000000 0.00000000000000 0.00000000000000 65.380 > 101 103 Zn 0.00000000000000 0.50000000000000 0.00000000000000 65.380 > 101 104 Zn 0.50000000000000 0.50000000000000 0.00000000000000 65.380 > 101----------------------------------------------------------------------------NAC parameters were read from "phono3py_mlp_eval_fc3_disp.yaml.xz".--------------------------- Dielectric constant ---------------------------- 5.8939209 0.0000000 0.0000000 0.0000000 5.8939209 0.0000000 0.0000000 0.0000000 6.1731301-------------------------- Born effective charges -------------------------- 1 P 2.8050466 -0.2605874 0.0723151 -0.2605874 2.8050466 0.0723151 -0.0338277 -0.0338277 3.0813416 2 P 2.8050466 0.2605874 -0.0723151 0.2605874 2.8050466 0.0723151 0.0338277 -0.0338277 3.0813416 3 P 2.8050466 0.2605874 0.0723151 0.2605874 2.8050466 -0.0723151 -0.0338277 0.0338277 3.0813416 4 P 2.8050466 -0.2605874 -0.0723151 -0.2605874 2.8050466 -0.0723151 0.0338277 0.0338277 3.0813416 5 S -1.6372852 0.0274784 0.6448687 0.0414410 -1.6594227 0.0059817 0.7961901 -0.0290112 -1.5387513 6 S -1.6594227 -0.0414410 -0.0059817 -0.0274784 -1.6372852 0.6448687 0.0290112 0.7961901 -1.5387513 7 S -1.6594227 0.0414410 -0.0059817 0.0274784 -1.6372852 -0.6448687 0.0290112 -0.7961901 -1.5387513 8 S -1.6594227 0.0414410 0.0059817 0.0274784 -1.6372852 0.6448687 -0.0290112 0.7961901 -1.5387513 9 S -1.6372852 -0.0274784 -0.6448687 -0.0414410 -1.6594227 0.0059817 -0.7961901 -0.0290112 -1.5387513 10 S -1.6372852 -0.0274784 0.6448687 -0.0414410 -1.6594227 -0.0059817 0.7961901 0.0290112 -1.5387513 11 S -1.4348298 0.3555813 0.4492983 0.3285085 -1.1178793 -0.3716615 0.5813862 -0.3642906 -1.4798636 12 S -1.1178793 -0.3285085 0.3716615 -0.3555813 -1.4348298 0.4492983 0.3642906 0.5813862 -1.4798636 13 S -1.1178793 -0.3285085 -0.3716615 -0.3555813 -1.4348298 -0.4492983 -0.3642906 -0.5813862 -1.4798636 14 S -1.4348298 0.3555813 -0.4492983 0.3285085 -1.1178793 0.3716615 -0.5813862 0.3642906 -1.4798636 15 S -1.1178793 0.3285085 -0.3716615 0.3555813 -1.4348298 0.4492983 -0.3642906 0.5813862 -1.4798636 16 S -1.1178793 0.3285085 0.3716615 0.3555813 -1.4348298 -0.4492983 0.3642906 -0.5813862 -1.4798636 17 S -1.4348298 -0.3555813 0.4492983 -0.3285085 -1.1178793 0.3716615 0.5813862 0.3642906 -1.4798636 18 S -1.4348298 -0.3555813 -0.4492983 -0.3285085 -1.1178793 -0.3716615 -0.5813862 -0.3642906 -1.4798636 19 S -1.6372852 0.0274784 -0.6448687 0.0414410 -1.6594227 -0.0059817 -0.7961901 0.0290112 -1.5387513 20 S -1.6594227 -0.0414410 0.0059817 -0.0274784 -1.6372852 -0.6448687 -0.0290112 -0.7961901 -1.5387513 21 Zn 1.9118631 0.4403499 -0.0000000 -0.5438334 2.1335952 -0.0000000 -0.0000000 -0.0000000 2.0253757 22 Zn 2.1335952 0.5438334 -0.0000000 -0.4403499 1.9118631 -0.0000000 -0.0000000 -0.0000000 2.0253757 23 Zn 2.1335952 -0.5438334 -0.0000000 0.4403499 1.9118631 -0.0000000 -0.0000000 -0.0000000 2.0253757 24 Zn 1.9118631 -0.4403499 -0.0000000 0.5438334 2.1335952 -0.0000000 -0.0000000 -0.0000000 2.0253757 25 Zn 2.0432826 0.4627661 -0.0000000 -0.4627661 2.0432826 -0.0000000 -0.0000000 -0.0000000 1.8610253 26 Zn 2.0432826 -0.4627661 -0.0000000 0.4627661 2.0432826 -0.0000000 -0.0000000 -0.0000000 1.8610253----------------------------------------------------------------------------Sets of supercell forces were read from "FORCES_FC3.xz".Displacement dataset for fc3 was read from "phono3py_mlp_eval_fc3_disp.yaml.xz".----------------------------- Force constants ------------------------------Computing fc3[ 1, x, x ] using numpy.linalg.pinv.Displacements (in Angstrom): [ 0.0100 0.0000 0.0000] [-0.0100 0.0000 0.0000] [ 0.0000 0.0000 0.0100] [ 0.0000 0.0000 -0.0100]Computing fc3[ 17, x, x ] using numpy.linalg.pinv.Displacements (in Angstrom): [ 0.0100 0.0000 0.0000] [-0.0100 0.0000 0.0000] [ 0.0000 0.0100 0.0000] [ 0.0000 -0.0100 0.0000] [ 0.0000 0.0000 0.0100] [ 0.0000 0.0000 -0.0100]Computing fc3[ 41, x, x ] using numpy.linalg.pinv.Displacements (in Angstrom): [ 0.0100 0.0000 0.0000] [-0.0100 0.0000 0.0000] [ 0.0000 0.0100 0.0000] [ 0.0000 -0.0100 0.0000] [ 0.0000 0.0000 0.0100] [ 0.0000 0.0000 -0.0100]Computing fc3[ 81, x, x ] using numpy.linalg.pinv.Displacements (in Angstrom): [ 0.0100 0.0000 0.0000] [-0.0100 0.0000 0.0000] [ 0.0000 0.0100 0.0000] [ 0.0000 -0.0100 0.0000] [ 0.0000 0.0000 0.0100] [ 0.0000 0.0000 -0.0100]Computing fc3[ 97, x, x ] using numpy.linalg.pinv.Displacements (in Angstrom): [ 0.0100 0.0000 0.0000] [-0.0100 0.0000 0.0000] [ 0.0000 0.0000 0.0100] [ 0.0000 0.0000 -0.0100]Expanding fc3.Symmetrizing fc3 by traditional approach (N=3).Symmetrizing fc2 by traditional approach (N=3).Max drift of fc3: 0.00000002 (zzz) 0.00000002 (zzz) 0.00000002 (zzz)fc3 was written into "fc3.hdf5".Max drift of fc2: 0.00000001 (xy) 0.00000001 (xy) fc2 was written into "fc2.hdf5".--------------------------- Calculation settings ---------------------------Non-analytical term correction (NAC): TrueNAC unit conversion factor: 14.39965BZ integration: Tetrahedron-methodTemperatures: 0.0 300.0 Cutoff frequency: 0.01Frequency conversion factor to THz: 15.63330----------- None of ph-ph interaction calculation was performed. -----------Summary of calculation was written in "phono3py.yaml".-------------------------[time 2026-01-08 08:44:47]------------------------- _ ___ _ __ __| | / _ \ '_ \ / _` | | __/ | | | (_| | \___|_| |_|\__,_|---------------------------------- calculate LTC ----------------------------------- _ _____ _ __ | |__ ___ _ __ ___|___ / _ __ _ _ | '_ \| '_ \ / _ \| '_ \ / _ \ |_ \| '_ \| | | | | |_) | | | | (_) | | | | (_) |__) | |_) | |_| | | .__/|_| |_|\___/|_| |_|\___/____/| .__/ \__, | |_| |_| |___/ 3.23.0-------------------------[time 2026-01-08 08:44:48]-------------------------Compiled with OpenMP support (max 128 threads).Running in phono3py.load mode.Python version 3.14.2Spglib version 2.6.1----------------------------- General settings -----------------------------Run mode: conductivity-RTAHDF5 data compression filter: gzipCrystal structure was read from "phono3py.yaml".Supercell (dim): [2 2 1]Primitive matrix: [1. 0. 0.] [0. 1. 0.] [0. 0. 1.]Spacegroup: P-4n2 (118)------------------------------ primitive cell ------------------------------Lattice vectors: a 7.713288620000000 0.000000000000000 0.000000000000000 b 0.000000000000000 7.713288620000000 0.000000000000000 c 0.000000000000000 0.000000000000000 9.045381280000001Atomic positions (fractional): 1 P 0.75701762166485 0.74298237833515 0.75000000000000 30.974 2 P 0.74298237833515 0.24298237833515 0.25000000000000 30.974 3 P 0.25701762166485 0.75701762166485 0.25000000000000 30.974 4 P 0.24298237833515 0.25701762166485 0.75000000000000 30.974 5 S 0.48302297480732 0.24812677790778 0.64067779528310 32.065 6 S 0.24812677790778 0.51697702519268 0.35932220471690 32.065 7 S 0.74812677790778 0.98302297480732 0.85932220471690 32.065 8 S 0.25187322209222 0.01697702519268 0.85932220471690 32.065 9 S 0.01697702519268 0.74812677790778 0.14067779528311 32.065 10 S 0.98302297480732 0.25187322209222 0.14067779528311 32.065 11 S 0.97068381939200 0.76673538874045 0.62310972806625 32.065 12 S 0.76673538874045 0.02931618060800 0.37689027193375 32.065 13 S 0.23326461125955 0.97068381939200 0.37689027193375 32.065 14 S 0.02931618060800 0.23326461125955 0.62310972806625 32.065 15 S 0.73326461125955 0.52931618060800 0.87689027193375 32.065 16 S 0.26673538874045 0.47068381939200 0.87689027193375 32.065 17 S 0.47068381939200 0.73326461125955 0.12310972806625 32.065 18 S 0.52931618060800 0.26673538874045 0.12310972806625 32.065 19 S 0.51697702519268 0.75187322209222 0.64067779528310 32.065 20 S 0.75187322209222 0.48302297480732 0.35932220471690 32.065 21 Zn 0.00000000000000 0.50000000000000 0.98534759218296 65.380 22 Zn 0.50000000000000 0.00000000000000 0.01465240781704 65.380 23 Zn 0.00000000000000 0.50000000000000 0.51465240781704 65.380 24 Zn 0.50000000000000 0.00000000000000 0.48534759218296 65.380 25 Zn 0.50000000000000 0.50000000000000 0.50000000000000 65.380 26 Zn 0.00000000000000 0.00000000000000 0.00000000000000 65.380-------------------------------- supercell ---------------------------------Lattice vectors: a 15.426577240000000 0.000000000000000 0.000000000000000 b 0.000000000000000 15.426577240000000 0.000000000000000 c 0.000000000000000 0.000000000000000 9.045381280000001Atomic positions (fractional): 1 P 0.37850881083243 0.37149118916757 0.75000000000000 30.974 > 1 2 P 0.87850881083243 0.37149118916757 0.75000000000000 30.974 > 1 3 P 0.37850881083243 0.87149118916757 0.75000000000000 30.974 > 1 4 P 0.87850881083243 0.87149118916757 0.75000000000000 30.974 > 1 5 P 0.37149118916757 0.12149118916757 0.25000000000000 30.974 > 5 6 P 0.87149118916757 0.12149118916757 0.25000000000000 30.974 > 5 7 P 0.37149118916757 0.62149118916757 0.25000000000000 30.974 > 5 8 P 0.87149118916757 0.62149118916757 0.25000000000000 30.974 > 5 9 P 0.12850881083243 0.37850881083243 0.25000000000000 30.974 > 9 10 P 0.62850881083243 0.37850881083243 0.25000000000000 30.974 > 9 11 P 0.12850881083243 0.87850881083243 0.25000000000000 30.974 > 9 12 P 0.62850881083243 0.87850881083243 0.25000000000000 30.974 > 9 13 P 0.12149118916757 0.12850881083243 0.75000000000000 30.974 > 13 14 P 0.62149118916757 0.12850881083243 0.75000000000000 30.974 > 13 15 P 0.12149118916757 0.62850881083243 0.75000000000000 30.974 > 13 16 P 0.62149118916757 0.62850881083243 0.75000000000000 30.974 > 13 17 S 0.24151148740366 0.12406338895389 0.64067779528310 32.065 > 17 18 S 0.74151148740366 0.12406338895389 0.64067779528310 32.065 > 17 19 S 0.24151148740366 0.62406338895389 0.64067779528310 32.065 > 17 20 S 0.74151148740366 0.62406338895389 0.64067779528310 32.065 > 17 21 S 0.12406338895389 0.25848851259634 0.35932220471690 32.065 > 21 22 S 0.62406338895389 0.25848851259634 0.35932220471690 32.065 > 21 23 S 0.12406338895389 0.75848851259634 0.35932220471690 32.065 > 21 24 S 0.62406338895389 0.75848851259634 0.35932220471690 32.065 > 21 25 S 0.37406338895389 0.49151148740366 0.85932220471690 32.065 > 25 26 S 0.87406338895389 0.49151148740366 0.85932220471690 32.065 > 25 27 S 0.37406338895389 0.99151148740366 0.85932220471690 32.065 > 25 28 S 0.87406338895389 0.99151148740366 0.85932220471690 32.065 > 25 29 S 0.12593661104611 0.00848851259634 0.85932220471690 32.065 > 29 30 S 0.62593661104611 0.00848851259634 0.85932220471690 32.065 > 29 31 S 0.12593661104611 0.50848851259634 0.85932220471690 32.065 > 29 32 S 0.62593661104611 0.50848851259634 0.85932220471690 32.065 > 29 33 S 0.00848851259634 0.37406338895389 0.14067779528311 32.065 > 33 34 S 0.50848851259634 0.37406338895389 0.14067779528311 32.065 > 33 35 S 0.00848851259634 0.87406338895389 0.14067779528311 32.065 > 33 36 S 0.50848851259634 0.87406338895389 0.14067779528311 32.065 > 33 37 S 0.49151148740366 0.12593661104611 0.14067779528311 32.065 > 37 38 S 0.99151148740366 0.12593661104611 0.14067779528311 32.065 > 37 39 S 0.49151148740366 0.62593661104611 0.14067779528311 32.065 > 37 40 S 0.99151148740366 0.62593661104611 0.14067779528311 32.065 > 37 41 S 0.48534190969600 0.38336769437023 0.62310972806625 32.065 > 41 42 S 0.98534190969600 0.38336769437023 0.62310972806625 32.065 > 41 43 S 0.48534190969600 0.88336769437023 0.62310972806625 32.065 > 41 44 S 0.98534190969600 0.88336769437023 0.62310972806625 32.065 > 41 45 S 0.38336769437023 0.01465809030400 0.37689027193375 32.065 > 45 46 S 0.88336769437023 0.01465809030400 0.37689027193375 32.065 > 45 47 S 0.38336769437023 0.51465809030400 0.37689027193375 32.065 > 45 48 S 0.88336769437023 0.51465809030400 0.37689027193375 32.065 > 45 49 S 0.11663230562977 0.48534190969600 0.37689027193375 32.065 > 49 50 S 0.61663230562977 0.48534190969600 0.37689027193375 32.065 > 49 51 S 0.11663230562977 0.98534190969600 0.37689027193375 32.065 > 49 52 S 0.61663230562977 0.98534190969600 0.37689027193375 32.065 > 49 53 S 0.01465809030400 0.11663230562977 0.62310972806625 32.065 > 53 54 S 0.51465809030400 0.11663230562977 0.62310972806625 32.065 > 53 55 S 0.01465809030400 0.61663230562977 0.62310972806625 32.065 > 53 56 S 0.51465809030400 0.61663230562977 0.62310972806625 32.065 > 53 57 S 0.36663230562977 0.26465809030400 0.87689027193375 32.065 > 57 58 S 0.86663230562977 0.26465809030400 0.87689027193375 32.065 > 57 59 S 0.36663230562977 0.76465809030400 0.87689027193375 32.065 > 57 60 S 0.86663230562977 0.76465809030400 0.87689027193375 32.065 > 57 61 S 0.13336769437023 0.23534190969600 0.87689027193375 32.065 > 61 62 S 0.63336769437023 0.23534190969600 0.87689027193375 32.065 > 61 63 S 0.13336769437023 0.73534190969600 0.87689027193375 32.065 > 61 64 S 0.63336769437023 0.73534190969600 0.87689027193375 32.065 > 61 65 S 0.23534190969600 0.36663230562977 0.12310972806625 32.065 > 65 66 S 0.73534190969600 0.36663230562977 0.12310972806625 32.065 > 65 67 S 0.23534190969600 0.86663230562977 0.12310972806625 32.065 > 65 68 S 0.73534190969600 0.86663230562977 0.12310972806625 32.065 > 65 69 S 0.26465809030400 0.13336769437023 0.12310972806625 32.065 > 69 70 S 0.76465809030400 0.13336769437023 0.12310972806625 32.065 > 69 71 S 0.26465809030400 0.63336769437023 0.12310972806625 32.065 > 69 72 S 0.76465809030400 0.63336769437023 0.12310972806625 32.065 > 69 73 S 0.25848851259634 0.37593661104611 0.64067779528310 32.065 > 73 74 S 0.75848851259634 0.37593661104611 0.64067779528310 32.065 > 73 75 S 0.25848851259634 0.87593661104611 0.64067779528310 32.065 > 73 76 S 0.75848851259634 0.87593661104611 0.64067779528310 32.065 > 73 77 S 0.37593661104611 0.24151148740366 0.35932220471690 32.065 > 77 78 S 0.87593661104611 0.24151148740366 0.35932220471690 32.065 > 77 79 S 0.37593661104611 0.74151148740366 0.35932220471690 32.065 > 77 80 S 0.87593661104611 0.74151148740366 0.35932220471690 32.065 > 77 81 Zn 0.00000000000000 0.25000000000000 0.98534759218296 65.380 > 81 82 Zn 0.50000000000000 0.25000000000000 0.98534759218296 65.380 > 81 83 Zn 0.00000000000000 0.75000000000000 0.98534759218296 65.380 > 81 84 Zn 0.50000000000000 0.75000000000000 0.98534759218296 65.380 > 81 85 Zn 0.25000000000000 0.00000000000000 0.01465240781704 65.380 > 85 86 Zn 0.75000000000000 0.00000000000000 0.01465240781704 65.380 > 85 87 Zn 0.25000000000000 0.50000000000000 0.01465240781704 65.380 > 85 88 Zn 0.75000000000000 0.50000000000000 0.01465240781704 65.380 > 85 89 Zn 0.00000000000000 0.25000000000000 0.51465240781704 65.380 > 89 90 Zn 0.50000000000000 0.25000000000000 0.51465240781704 65.380 > 89 91 Zn 0.00000000000000 0.75000000000000 0.51465240781704 65.380 > 89 92 Zn 0.50000000000000 0.75000000000000 0.51465240781704 65.380 > 89 93 Zn 0.25000000000000 0.00000000000000 0.48534759218296 65.380 > 93 94 Zn 0.75000000000000 0.00000000000000 0.48534759218296 65.380 > 93 95 Zn 0.25000000000000 0.50000000000000 0.48534759218296 65.380 > 93 96 Zn 0.75000000000000 0.50000000000000 0.48534759218296 65.380 > 93 97 Zn 0.25000000000000 0.25000000000000 0.50000000000000 65.380 > 97 98 Zn 0.75000000000000 0.25000000000000 0.50000000000000 65.380 > 97 99 Zn 0.25000000000000 0.75000000000000 0.50000000000000 65.380 > 97 100 Zn 0.75000000000000 0.75000000000000 0.50000000000000 65.380 > 97 101 Zn 0.00000000000000 0.00000000000000 0.00000000000000 65.380 > 101 102 Zn 0.50000000000000 0.00000000000000 0.00000000000000 65.380 > 101 103 Zn 0.00000000000000 0.50000000000000 0.00000000000000 65.380 > 101 104 Zn 0.50000000000000 0.50000000000000 0.00000000000000 65.380 > 101----------------------------------------------------------------------------NAC parameters were read from "phono3py.yaml".--------------------------- Dielectric constant ---------------------------- 5.8939209 0.0000000 0.0000000 0.0000000 5.8939209 0.0000000 0.0000000 0.0000000 6.1731301-------------------------- Born effective charges -------------------------- 1 P 2.8050466 -0.2605874 0.0723151 -0.2605874 2.8050466 0.0723151 -0.0338277 -0.0338277 3.0813416 2 P 2.8050466 0.2605874 -0.0723151 0.2605874 2.8050466 0.0723151 0.0338277 -0.0338277 3.0813416 3 P 2.8050466 0.2605874 0.0723151 0.2605874 2.8050466 -0.0723151 -0.0338277 0.0338277 3.0813416 4 P 2.8050466 -0.2605874 -0.0723151 -0.2605874 2.8050466 -0.0723151 0.0338277 0.0338277 3.0813416 5 S -1.6372852 0.0274784 0.6448687 0.0414410 -1.6594227 0.0059817 0.7961901 -0.0290112 -1.5387513 6 S -1.6594227 -0.0414410 -0.0059817 -0.0274784 -1.6372852 0.6448687 0.0290112 0.7961901 -1.5387513 7 S -1.6594227 0.0414410 -0.0059817 0.0274784 -1.6372852 -0.6448687 0.0290112 -0.7961901 -1.5387513 8 S -1.6594227 0.0414410 0.0059817 0.0274784 -1.6372852 0.6448687 -0.0290112 0.7961901 -1.5387513 9 S -1.6372852 -0.0274784 -0.6448687 -0.0414410 -1.6594227 0.0059817 -0.7961901 -0.0290112 -1.5387513 10 S -1.6372852 -0.0274784 0.6448687 -0.0414410 -1.6594227 -0.0059817 0.7961901 0.0290112 -1.5387513 11 S -1.4348298 0.3555813 0.4492983 0.3285085 -1.1178793 -0.3716615 0.5813862 -0.3642906 -1.4798636 12 S -1.1178793 -0.3285085 0.3716615 -0.3555813 -1.4348298 0.4492983 0.3642906 0.5813862 -1.4798636 13 S -1.1178793 -0.3285085 -0.3716615 -0.3555813 -1.4348298 -0.4492983 -0.3642906 -0.5813862 -1.4798636 14 S -1.4348298 0.3555813 -0.4492983 0.3285085 -1.1178793 0.3716615 -0.5813862 0.3642906 -1.4798636 15 S -1.1178793 0.3285085 -0.3716615 0.3555813 -1.4348298 0.4492983 -0.3642906 0.5813862 -1.4798636 16 S -1.1178793 0.3285085 0.3716615 0.3555813 -1.4348298 -0.4492983 0.3642906 -0.5813862 -1.4798636 17 S -1.4348298 -0.3555813 0.4492983 -0.3285085 -1.1178793 0.3716615 0.5813862 0.3642906 -1.4798636 18 S -1.4348298 -0.3555813 -0.4492983 -0.3285085 -1.1178793 -0.3716615 -0.5813862 -0.3642906 -1.4798636 19 S -1.6372852 0.0274784 -0.6448687 0.0414410 -1.6594227 -0.0059817 -0.7961901 0.0290112 -1.5387513 20 S -1.6594227 -0.0414410 0.0059817 -0.0274784 -1.6372852 -0.6448687 -0.0290112 -0.7961901 -1.5387513 21 Zn 1.9118631 0.4403499 -0.0000000 -0.5438334 2.1335952 -0.0000000 -0.0000000 -0.0000000 2.0253757 22 Zn 2.1335952 0.5438334 -0.0000000 -0.4403499 1.9118631 -0.0000000 -0.0000000 -0.0000000 2.0253757 23 Zn 2.1335952 -0.5438334 -0.0000000 0.4403499 1.9118631 -0.0000000 -0.0000000 -0.0000000 2.0253757 24 Zn 1.9118631 -0.4403499 -0.0000000 0.5438334 2.1335952 -0.0000000 -0.0000000 -0.0000000 2.0253757 25 Zn 2.0432826 0.4627661 -0.0000000 -0.4627661 2.0432826 -0.0000000 -0.0000000 -0.0000000 1.8610253 26 Zn 2.0432826 -0.4627661 -0.0000000 0.4627661 2.0432826 -0.0000000 -0.0000000 -0.0000000 1.8610253----------------------------------------------------------------------------fc3 was read from "fc3.hdf5".fc2 was read from "fc2.hdf5".----------------------------- Force constants ------------------------------Max drift of fc3: 0.00000002 (zzz) 0.00000002 (zzz) 0.00000002 (zzz)Max drift of fc2: 0.00000000 (xx) 0.00000000 (xx) --------------------------- Calculation settings ---------------------------Non-analytical term correction (NAC): TrueNAC unit conversion factor: 14.39965BZ integration: Tetrahedron-methodTemperature: 0.0 10.0 20.0 30.0 40.0 ... 1000.0Cutoff frequency: 0.01Frequency conversion factor to THz: 15.63330Length for sampling mesh generation: 50.00Generating grid system ... [ 6 6 6 ]fc3-r2q-transformation over three atoms: True--------------------------- Phonon calculations ----------------------------Use NAC by Gonze et al. (no real space sum in current implementation) PRB 50, 13035(R) (1994), PRB 55, 10355 (1997) G-cutoff distance: 0.51, Number of G-points: 277, Lambda: 0.13Running harmonic phonon calculations...-------------------- Lattice thermal conductivity (RTA) --------------------======================= Grid point 0 (1/40) =======================q-point: ( 0.00 0.00 0.00)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 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 1.65e-04 1.65e-04 1.65e-04 1.65e-04 5.98e-04 5.98e-04 5.98e-04 5.98e-04 5.98e-04 5.98e-04 Number of triplets: 40Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| -0.000 ( 0.000 0.000 0.000) 0.000 0.000 ( 0.000 0.000 0.000) 0.000 0.000 ( 0.000 0.000 0.000) 0.000 2.018 ( 0.000 0.000 0.000) 0.000 2.018 ( 0.000 0.000 0.000) 0.000 2.049 ( 0.000 0.000 0.000) 0.000 2.250 ( 0.000 0.000 0.000) 0.000 2.408 ( 0.000 -0.000 0.000) 0.000 2.408 ( 0.000 0.000 0.000) 0.000 2.613 ( 0.000 0.000 0.000) 0.000 2.666 ( -0.000 0.000 0.000) 0.000 2.710 ( 0.000 0.000 0.000) 0.000 2.710 ( -0.000 0.000 0.000) 0.000 2.800 ( 0.000 -0.000 0.000) 0.000 2.844 ( 0.000 0.000 0.000) 0.000 2.844 ( 0.000 0.000 0.000) 0.000 2.962 ( -0.000 0.000 0.000) 0.000 2.962 ( 0.000 -0.000 0.000) 0.000 2.987 ( 0.000 0.000 0.000) 0.000 2.987 ( 0.000 0.000 0.000) 0.000 3.154 ( 0.000 0.000 0.000) 0.000 3.167 ( 0.000 0.000 0.000) 0.000 3.341 ( 0.000 0.000 0.000) 0.000 3.572 ( 0.000 0.000 0.000) 0.000 3.838 ( 0.000 -0.000 0.000) 0.000 3.838 ( 0.000 0.000 0.000) 0.000 3.850 ( -0.000 0.000 0.000) 0.000 3.903 ( -0.000 0.000 0.000) 0.000 4.107 ( 0.000 0.000 0.000) 0.000 4.107 ( 0.000 0.000 0.000) 0.000 5.767 ( -0.000 0.000 0.000) 0.000 5.767 ( 0.000 0.000 0.000) 0.000 5.807 ( -0.000 0.000 0.000) 0.000 5.930 ( -0.000 0.000 0.000) 0.000 6.425 ( 0.000 0.000 0.000) 0.000 6.863 ( 0.000 0.000 0.000) 0.000 6.892 ( 0.000 -0.000 0.000) 0.000 6.941 ( 0.000 0.000 0.000) 0.000 7.036 ( 0.000 0.000 0.000) 0.000 7.252 ( 0.000 0.000 0.000) 0.000 7.252 ( -0.000 0.000 0.000) 0.000 7.328 ( 0.000 0.000 0.000) 0.000 7.328 ( 0.000 0.000 0.000) 0.000 7.629 ( -0.000 0.000 0.000) 0.000 7.629 ( 0.000 0.000 0.000) 0.000 7.637 ( -0.000 0.000 0.000) 0.000 8.237 ( 0.000 0.000 0.000) 0.000 8.426 ( 0.000 -0.000 0.000) 0.000 8.537 ( 0.000 0.000 0.000) 0.000 8.537 ( 0.000 -0.000 0.000) 0.000 9.052 ( -0.000 0.000 0.000) 0.000 9.340 ( 0.000 -0.000 0.000) 0.000 9.665 ( 0.000 0.000 0.000) 0.000 9.665 ( 0.000 0.000 0.000) 0.000 9.977 ( -0.000 0.000 0.000) 0.000 9.977 ( -0.000 0.000 0.000) 0.000 10.051 ( -0.000 0.000 0.000) 0.000 10.063 ( 0.000 -0.000 0.000) 0.000 10.076 ( 0.000 0.000 0.000) 0.000 10.375 ( 0.000 0.000 0.000) 0.000 10.375 ( 0.000 -0.000 0.000) 0.000 10.405 ( -0.000 0.000 0.000) 0.000 11.949 ( 0.000 0.000 0.000) 0.000 12.068 ( 0.000 -0.000 0.000) 0.000 12.073 ( 0.000 0.000 0.000) 0.000 12.073 ( 0.000 0.000 0.000) 0.000 13.793 ( -0.000 0.000 0.000) 0.000 14.088 ( 0.000 0.000 0.000) 0.000 14.088 ( 0.000 0.000 0.000) 0.000 14.532 ( 0.000 0.000 0.000) 0.000 15.819 ( 0.000 0.000 0.000) 0.000 15.819 ( -0.000 -0.000 0.000) 0.000 16.055 ( 0.000 -0.000 0.000) 0.000 16.226 ( 0.000 -0.000 0.000) 0.000 17.872 ( 0.000 0.000 0.000) 0.000 17.928 ( 0.000 0.000 0.000) 0.000 17.928 ( 0.000 -0.000 0.000) 0.000 18.339 ( 0.000 0.000 0.000) 0.000======================= Grid point 1 (2/40) =======================q-point: ( 0.17 0.00 0.00)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 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 1.65e-04 1.65e-04 1.65e-04 1.65e-04 5.98e-04 5.98e-04 5.98e-04 5.98e-04 5.98e-04 5.98e-04 Number of triplets: 48Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 0.568 ( 25.412 0.000 0.000) 25.412 0.685 ( 31.214 0.000 0.000) 31.214 0.920 ( 40.215 0.000 0.000) 40.215 1.931 ( -5.866 0.000 0.000) 5.866 2.069 ( 4.180 0.000 0.000) 4.180 2.111 ( 3.424 0.000 0.000) 3.424 2.324 ( 6.209 0.000 0.000) 6.209 2.401 ( -1.041 0.000 0.000) 1.041 2.432 ( 0.980 0.000 0.000) 0.980 2.570 ( -4.816 0.000 0.000) 4.816 2.660 ( -0.189 0.000 0.000) 0.189 2.673 ( -3.491 0.000 0.000) 3.491 2.778 ( -2.303 0.000 0.000) 2.303 2.792 ( 1.438 0.000 0.000) 1.438 2.800 ( -2.618 0.000 0.000) 2.618 2.917 ( 0.161 0.000 0.000) 0.161 2.947 ( -0.569 0.000 0.000) 0.569 2.961 ( -0.006 0.000 0.000) 0.006 2.984 ( -0.271 0.000 0.000) 0.271 3.075 ( 2.876 0.000 0.000) 2.876 3.155 ( 0.237 0.000 0.000) 0.237 3.186 ( 0.405 0.000 0.000) 0.405 3.359 ( 1.248 0.000 0.000) 1.248 3.575 ( 0.511 0.000 0.000) 0.511 3.731 ( -5.858 0.000 0.000) 5.858 3.862 ( -0.185 0.000 0.000) 0.185 3.894 ( -0.721 0.000 0.000) 0.721 3.903 ( 0.557 0.000 0.000) 0.557 4.067 ( -3.148 0.000 0.000) 3.148 4.096 ( -1.083 0.000 0.000) 1.083 5.735 ( -2.328 0.000 0.000) 2.328 5.778 ( -0.454 0.000 0.000) 0.454 5.798 ( 0.313 0.000 0.000) 0.313 5.932 ( -0.083 0.000 0.000) 0.083 6.475 ( 4.558 0.000 0.000) 4.558 6.880 ( 1.118 0.000 0.000) 1.118 6.905 ( 1.730 0.000 0.000) 1.730 6.977 ( 3.319 0.000 0.000) 3.319 7.048 ( 1.234 0.000 0.000) 1.234 7.217 ( -3.122 0.000 0.000) 3.122 7.253 ( -5.831 0.000 0.000) 5.831 7.300 ( -2.496 0.000 0.000) 2.496 7.332 ( -1.830 0.000 0.000) 1.830 7.560 ( -4.963 0.000 0.000) 4.963 7.622 ( -0.609 0.000 0.000) 0.609 7.650 ( -0.328 0.000 0.000) 0.328 8.229 ( -0.421 0.000 0.000) 0.421 8.384 ( -3.001 0.000 0.000) 3.001 8.586 ( 4.063 0.000 0.000) 4.063 8.664 ( 3.470 0.000 0.000) 3.470 9.049 ( -0.137 0.000 0.000) 0.137 9.289 ( -4.245 0.000 0.000) 4.245 9.678 ( 1.135 0.000 0.000) 1.135 9.883 ( -2.636 0.000 0.000) 2.636 9.923 ( -5.115 0.000 0.000) 5.115 9.923 ( -3.721 0.000 0.000) 3.721 10.071 ( 1.167 0.000 0.000) 1.167 10.100 ( 2.163 0.000 0.000) 2.163 10.184 ( 5.666 0.000 0.000) 5.666 10.364 ( -0.081 0.000 0.000) 0.081 10.444 ( 2.405 0.000 0.000) 2.405 10.496 ( 0.828 0.000 0.000) 0.828 11.951 ( 0.222 0.000 0.000) 0.222 12.050 ( -1.225 0.000 0.000) 1.225 12.074 ( 0.105 0.000 0.000) 0.105 12.081 ( 0.212 0.000 0.000) 0.212 13.797 ( 0.481 0.000 0.000) 0.481 14.053 ( -3.036 0.000 0.000) 3.036 14.270 ( 1.149 0.000 0.000) 1.149 14.507 ( -2.211 0.000 0.000) 2.211 15.822 ( 0.373 0.000 0.000) 0.373 16.026 ( -2.497 0.000 0.000) 2.497 16.234 ( 0.652 0.000 0.000) 0.652 16.266 ( 0.331 0.000 0.000) 0.331 17.877 ( 0.545 0.000 0.000) 0.545 17.942 ( 1.407 0.000 0.000) 1.407 18.054 ( -1.791 0.000 0.000) 1.791 18.297 ( -3.656 0.000 0.000) 3.656======================= Grid point 2 (3/40) =======================q-point: ( 0.33 0.00 0.00)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 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 1.65e-04 1.65e-04 1.65e-04 1.65e-04 5.98e-04 5.98e-04 5.98e-04 5.98e-04 5.98e-04 5.98e-04 Number of triplets: 64Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 1.079 ( 21.455 0.000 0.000) 21.455 1.320 ( 26.996 0.000 0.000) 26.996 1.676 ( 21.045 0.000 0.000) 21.045 1.795 ( 0.777 0.000 0.000) 0.777 2.155 ( 1.151 0.000 0.000) 1.151 2.198 ( 4.653 0.000 0.000) 4.653 2.298 ( -9.629 0.000 0.000) 9.629 2.412 ( 0.229 0.000 0.000) 0.229 2.416 ( -6.235 0.000 0.000) 6.235 2.510 ( 6.926 0.000 0.000) 6.926 2.592 ( -4.662 0.000 0.000) 4.662 2.671 ( 1.441 0.000 0.000) 1.441 2.709 ( -4.059 0.000 0.000) 4.059 2.758 ( -1.342 0.000 0.000) 1.342 2.814 ( 0.303 0.000 0.000) 0.303 2.913 ( -3.575 0.000 0.000) 3.575 2.927 ( 1.226 0.000 0.000) 1.226 2.968 ( -0.553 0.000 0.000) 0.553 2.985 ( 2.587 0.000 0.000) 2.587 3.157 ( -2.341 0.000 0.000) 2.341 3.168 ( 4.972 0.000 0.000) 4.972 3.191 ( 2.490 0.000 0.000) 2.490 3.376 ( 0.183 0.000 0.000) 0.183 3.578 ( -8.491 0.000 0.000) 8.491 3.611 ( 3.281 0.000 0.000) 3.281 3.850 ( -4.908 0.000 0.000) 4.908 3.860 ( 0.013 0.000 0.000) 0.013 3.881 ( -0.768 0.000 0.000) 0.768 4.017 ( -0.638 0.000 0.000) 0.638 4.066 ( -1.630 0.000 0.000) 1.630 5.694 ( -0.974 0.000 0.000) 0.974 5.739 ( -2.237 0.000 0.000) 2.237 5.834 ( 2.220 0.000 0.000) 2.220 5.918 ( -1.215 0.000 0.000) 1.215 6.614 ( 8.046 0.000 0.000) 8.046 6.898 ( 0.111 0.000 0.000) 0.111 6.973 ( 4.026 0.000 0.000) 4.026 7.079 ( 5.559 0.000 0.000) 5.559 7.093 ( 2.765 0.000 0.000) 2.765 7.101 ( -6.787 0.000 0.000) 6.787 7.130 ( -4.254 0.000 0.000) 4.254 7.226 ( -3.908 0.000 0.000) 3.908 7.272 ( -3.719 0.000 0.000) 3.719 7.424 ( -7.402 0.000 0.000) 7.402 7.608 ( -0.560 0.000 0.000) 0.560 7.628 ( -1.350 0.000 0.000) 1.350 8.232 ( 0.817 0.000 0.000) 0.817 8.319 ( -2.882 0.000 0.000) 2.882 8.684 ( 4.325 0.000 0.000) 4.325 8.733 ( 2.372 0.000 0.000) 2.372 9.054 ( 0.780 0.000 0.000) 0.780 9.183 ( -5.004 0.000 0.000) 5.004 9.711 ( 1.914 0.000 0.000) 1.914 9.815 ( -2.893 0.000 0.000) 2.893 9.835 ( -3.209 0.000 0.000) 3.209 9.843 ( -3.269 0.000 0.000) 3.269 10.102 ( 1.520 0.000 0.000) 1.520 10.132 ( 0.676 0.000 0.000) 0.676 10.292 ( 4.136 0.000 0.000) 4.136 10.369 ( 0.222 0.000 0.000) 0.222 10.489 ( 1.645 0.000 0.000) 1.645 10.513 ( 0.492 0.000 0.000) 0.492 11.961 ( 0.801 0.000 0.000) 0.801 12.019 ( -1.587 0.000 0.000) 1.587 12.077 ( 0.157 0.000 0.000) 0.157 12.082 ( -0.040 0.000 0.000) 0.040 13.820 ( 1.820 0.000 0.000) 1.820 13.969 ( -4.384 0.000 0.000) 4.384 14.308 ( 2.332 0.000 0.000) 2.332 14.444 ( -3.403 0.000 0.000) 3.403 15.840 ( 1.478 0.000 0.000) 1.478 15.959 ( -3.451 0.000 0.000) 3.451 16.250 ( 0.781 0.000 0.000) 0.781 16.270 ( -0.017 0.000 0.000) 0.017 17.899 ( 1.519 0.000 0.000) 1.519 17.991 ( 3.207 0.000 0.000) 3.207 18.003 ( -2.768 0.000 0.000) 2.768 18.195 ( -5.403 0.000 0.000) 5.403======================= Grid point 3 (4/40) =======================q-point: (-0.50 0.00 0.00)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 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 1.65e-04 1.65e-04 1.65e-04 1.65e-04 5.98e-04 5.98e-04 5.98e-04 5.98e-04 5.98e-04 5.98e-04 Number of triplets: 32Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 1.478 ( -14.823 0.000 0.000) 14.823 1.478 ( 14.823 0.000 0.000) 14.823 1.869 ( -21.052 0.000 0.000) 21.052 1.869 ( 21.052 0.000 0.000) 21.052 2.203 ( -11.742 0.000 0.000) 11.742 2.203 ( 11.742 0.000 0.000) 11.742 2.281 ( -3.122 0.000 0.000) 3.122 2.281 ( 3.122 0.000 0.000) 3.122 2.450 ( -5.710 0.000 0.000) 5.710 2.450 ( 5.710 0.000 0.000) 5.710 2.629 ( -3.724 0.000 0.000) 3.724 2.629 ( 3.724 0.000 0.000) 3.724 2.723 ( -2.509 0.000 0.000) 2.509 2.723 ( 2.509 0.000 0.000) 2.509 2.831 ( -2.437 0.000 0.000) 2.437 2.831 ( 2.437 0.000 0.000) 2.437 2.956 ( -0.939 0.000 0.000) 0.939 2.956 ( 0.939 0.000 0.000) 0.939 3.074 ( -4.911 0.000 0.000) 4.911 3.074 ( 4.911 0.000 0.000) 4.911 3.238 ( -0.123 0.000 0.000) 0.123 3.238 ( 0.123 0.000 0.000) 0.123 3.409 ( -5.042 0.000 0.000) 5.042 3.409 ( 5.042 0.000 0.000) 5.042 3.720 ( -6.289 0.000 0.000) 6.289 3.720 ( 6.289 0.000 0.000) 6.289 3.866 ( -0.560 0.000 0.000) 0.560 3.866 ( 0.560 0.000 0.000) 0.560 4.031 ( -1.430 0.000 0.000) 1.430 4.031 ( 1.430 0.000 0.000) 1.430 5.698 ( -1.224 0.000 0.000) 1.224 5.698 ( 1.224 0.000 0.000) 1.224 5.882 ( -2.059 0.000 0.000) 2.059 5.882 ( 2.059 0.000 0.000) 2.059 6.804 ( -8.570 0.000 0.000) 8.570 6.804 ( 8.570 0.000 0.000) 8.570 7.034 ( -3.134 0.000 0.000) 3.134 7.034 ( 3.134 0.000 0.000) 3.134 7.097 ( -4.336 0.000 0.000) 4.336 7.097 ( 4.336 0.000 0.000) 4.336 7.181 ( -4.389 0.000 0.000) 4.389 7.181 ( 4.389 0.000 0.000) 4.389 7.258 ( -7.289 0.000 0.000) 7.289 7.258 ( 7.289 0.000 0.000) 7.289 7.606 ( -0.508 0.000 0.000) 0.508 7.606 ( 0.508 0.000 0.000) 0.508 8.264 ( -2.105 0.000 0.000) 2.105 8.264 ( 2.105 0.000 0.000) 2.105 8.749 ( -1.222 0.000 0.000) 1.222 8.749 ( 1.222 0.000 0.000) 1.222 9.093 ( -3.040 0.000 0.000) 3.040 9.093 ( 3.040 0.000 0.000) 3.040 9.760 ( -2.549 0.000 0.000) 2.549 9.760 ( 2.549 0.000 0.000) 2.549 9.799 ( -0.452 0.000 0.000) 0.452 9.799 ( 0.452 0.000 0.000) 0.452 10.129 ( -0.842 0.000 0.000) 0.842 10.129 ( 0.842 0.000 0.000) 0.842 10.356 ( -1.726 0.000 0.000) 1.726 10.356 ( 1.726 0.000 0.000) 1.726 10.513 ( -0.527 0.000 0.000) 0.527 10.513 ( 0.527 0.000 0.000) 0.527 11.985 ( -1.422 0.000 0.000) 1.422 11.985 ( 1.422 0.000 0.000) 1.422 12.080 ( -0.146 0.000 0.000) 0.146 12.080 ( 0.146 0.000 0.000) 0.146 13.879 ( -3.615 0.000 0.000) 3.615 13.879 ( 3.615 0.000 0.000) 3.615 14.370 ( -3.285 0.000 0.000) 3.285 14.370 ( 3.285 0.000 0.000) 3.285 15.888 ( -2.878 0.000 0.000) 2.878 15.888 ( 2.878 0.000 0.000) 2.878 16.264 ( -0.489 0.000 0.000) 0.489 16.264 ( 0.489 0.000 0.000) 0.489 17.943 ( -2.546 0.000 0.000) 2.546 17.943 ( 2.546 0.000 0.000) 2.546 18.080 ( -4.920 0.000 0.000) 4.920 18.080 ( 4.920 0.000 0.000) 4.920======================= Grid point 8 (5/40) =======================q-point: ( 0.17 0.17 0.00)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 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 1.65e-04 1.65e-04 1.65e-04 1.65e-04 5.98e-04 5.98e-04 5.98e-04 5.98e-04 5.98e-04 5.98e-04 Number of triplets: 48Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 0.766 ( 17.095 17.095 0.000) 24.176 0.919 ( 20.094 20.094 0.000) 28.417 1.275 ( 26.854 26.854 0.000) 37.977 1.957 ( -0.875 -0.875 0.000) 1.238 2.017 ( 0.580 0.580 0.000) 0.820 2.174 ( 3.290 3.290 0.000) 4.652 2.347 ( 1.518 1.518 0.000) 2.147 2.385 ( -0.165 -0.165 0.000) 0.234 2.466 ( 1.321 1.321 0.000) 1.868 2.554 ( -2.369 -2.369 0.000) 3.350 2.616 ( -3.179 -3.179 0.000) 4.496 2.656 ( -4.324 -4.324 0.000) 6.115 2.687 ( -1.581 -1.581 0.000) 2.236 2.751 ( -2.697 -2.697 0.000) 3.814 2.762 ( -2.555 -2.555 0.000) 3.613 2.914 ( -0.316 -0.316 0.000) 0.447 2.966 ( 2.432 2.432 0.000) 3.439 3.025 ( 1.872 1.872 0.000) 2.648 3.055 ( 3.593 3.593 0.000) 5.081 3.061 ( 1.104 1.104 0.000) 1.561 3.166 ( -1.523 -1.523 0.000) 2.154 3.204 ( 1.827 1.827 0.000) 2.584 3.360 ( 0.869 0.869 0.000) 1.229 3.568 ( -0.282 -0.282 0.000) 0.398 3.740 ( -1.909 -1.909 0.000) 2.700 3.773 ( -2.579 -2.579 0.000) 3.647 3.885 ( -0.664 -0.664 0.000) 0.939 3.939 ( 0.005 0.005 0.000) 0.007 4.067 ( -1.581 -1.581 0.000) 2.236 4.069 ( -0.762 -0.762 0.000) 1.077 5.742 ( -0.886 -0.886 0.000) 1.253 5.758 ( -0.851 -0.851 0.000) 1.203 5.787 ( -0.114 -0.114 0.000) 0.161 5.930 ( -0.418 -0.418 0.000) 0.592 6.517 ( 3.812 3.812 0.000) 5.391 6.887 ( -0.772 -0.772 0.000) 1.092 6.895 ( 1.179 1.179 0.000) 1.668 7.010 ( 2.892 2.892 0.000) 4.090 7.080 ( 2.530 2.530 0.000) 3.578 7.161 ( -4.454 -4.454 0.000) 6.299 7.238 ( -4.328 -4.328 0.000) 6.121 7.247 ( -3.862 -3.862 0.000) 5.461 7.304 ( 0.062 0.062 0.000) 0.087 7.541 ( -2.883 -2.883 0.000) 4.077 7.577 ( -2.285 -2.285 0.000) 3.231 7.633 ( -1.356 -1.356 0.000) 1.917 8.217 ( -0.115 -0.115 0.000) 0.162 8.399 ( 1.179 1.179 0.000) 1.667 8.603 ( -0.345 -0.345 0.000) 0.488 8.684 ( 3.402 3.402 0.000) 4.811 9.045 ( -0.252 -0.252 0.000) 0.357 9.267 ( -3.059 -3.059 0.000) 4.327 9.626 ( -1.526 -1.526 0.000) 2.158 9.814 ( -4.359 -4.359 0.000) 6.165 9.904 ( -2.258 -2.258 0.000) 3.193 9.992 ( -2.388 -2.388 0.000) 3.377 10.021 ( 1.955 1.955 0.000) 2.764 10.125 ( 1.449 1.449 0.000) 2.049 10.224 ( 3.780 3.780 0.000) 5.345 10.412 ( 0.251 0.251 0.000) 0.355 10.440 ( 2.786 2.786 0.000) 3.940 10.526 ( 1.673 1.673 0.000) 2.365 11.954 ( 0.305 0.305 0.000) 0.431 12.045 ( -0.685 -0.685 0.000) 0.969 12.066 ( -0.227 -0.227 0.000) 0.320 12.084 ( 0.066 0.066 0.000) 0.093 13.802 ( 0.619 0.619 0.000) 0.875 14.067 ( -0.969 -0.969 0.000) 1.370 14.235 ( -0.979 -0.979 0.000) 1.384 14.479 ( -2.478 -2.478 0.000) 3.504 15.807 ( -0.451 -0.451 0.000) 0.637 15.987 ( -3.034 -3.034 0.000) 4.291 16.246 ( 1.601 1.601 0.000) 2.265 16.306 ( 1.417 1.417 0.000) 2.003 17.882 ( 0.460 0.460 0.000) 0.650 17.927 ( 0.040 0.040 0.000) 0.056 18.065 ( -0.321 -0.321 0.000) 0.454 18.261 ( -3.213 -3.213 0.000) 4.543======================= Grid point 9 (6/40) =======================q-point: ( 0.33 0.17 0.00)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 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 1.65e-04 1.65e-04 1.65e-04 1.65e-04 5.98e-04 5.98e-04 5.98e-04 5.98e-04 5.98e-04 5.98e-04 Number of triplets: 72Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 1.181 ( 19.443 8.648 0.000) 21.280 1.422 ( 24.027 9.770 0.000) 25.937 1.794 ( 3.258 8.268 0.000) 8.887 1.901 ( 11.927 10.193 0.000) 15.689 2.120 ( 5.878 -2.806 0.000) 6.513 2.200 ( -2.969 0.088 0.000) 2.971 2.330 ( -4.701 0.065 0.000) 4.701 2.378 ( -2.879 -0.703 0.000) 2.963 2.427 ( -2.186 -3.086 0.000) 3.782 2.461 ( -4.085 1.030 0.000) 4.213 2.591 ( -0.492 -3.976 0.000) 4.006 2.596 ( 1.771 -1.291 0.000) 2.191 2.646 ( -1.314 -3.223 0.000) 3.481 2.729 ( 0.261 -3.310 0.000) 3.320 2.762 ( 1.495 -5.206 0.000) 5.416 2.908 ( -0.904 1.703 0.000) 1.928 3.002 ( -0.983 2.488 0.000) 2.675 3.025 ( 1.635 4.749 0.000) 5.022 3.058 ( -3.186 3.584 0.000) 4.795 3.096 ( -0.182 -1.901 0.000) 1.910 3.174 ( 3.093 -0.210 0.000) 3.100 3.237 ( 1.559 1.570 0.000) 2.212 3.403 ( 2.122 3.589 0.000) 4.170 3.563 ( -2.579 -1.049 0.000) 2.784 3.632 ( -1.950 2.148 0.000) 2.900 3.796 ( 1.639 -4.461 0.000) 4.752 3.861 ( -2.892 -0.087 0.000) 2.893 3.886 ( -2.935 0.422 0.000) 2.965 4.037 ( -0.539 -0.096 0.000) 0.548 4.055 ( -0.927 0.071 0.000) 0.930 5.705 ( -1.331 0.704 0.000) 1.505 5.729 ( -1.783 -0.847 0.000) 1.973 5.819 ( 2.346 -1.000 0.000) 2.550 5.910 ( -1.440 -0.826 0.000) 1.660 6.635 ( 6.901 1.968 0.000) 7.176 6.876 ( -0.174 -1.852 0.000) 1.860 6.943 ( 2.910 -1.641 0.000) 3.341 7.028 ( -5.724 -3.877 0.000) 6.913 7.097 ( 1.608 0.456 0.000) 1.672 7.111 ( -3.561 -1.944 0.000) 4.057 7.143 ( -1.519 -4.388 0.000) 4.644 7.171 ( 1.050 3.308 0.000) 3.470 7.301 ( -0.999 1.576 0.000) 1.866 7.426 ( -6.525 0.302 0.000) 6.531 7.558 ( -0.238 -4.090 0.000) 4.097 7.596 ( -1.871 -2.612 0.000) 3.213 8.243 ( 2.376 1.761 0.000) 2.957 8.381 ( -2.742 4.837 0.000) 5.560 8.649 ( 4.095 -2.753 0.000) 4.934 8.742 ( 1.330 0.479 0.000) 1.414 9.046 ( 0.643 -0.551 0.000) 0.847 9.172 ( -4.847 -1.420 0.000) 5.051 9.624 ( 0.898 -4.643 0.000) 4.729 9.724 ( -3.734 -5.088 0.000) 6.311 9.850 ( -1.901 -0.451 0.000) 1.954 9.904 ( -3.762 0.940 0.000) 3.878 10.088 ( 2.666 0.135 0.000) 2.670 10.143 ( 0.176 0.964 0.000) 0.980 10.312 ( 3.771 1.944 0.000) 4.242 10.402 ( -0.655 1.606 0.000) 1.735 10.509 ( 2.767 2.490 0.000) 3.722 10.554 ( 0.723 2.736 0.000) 2.829 11.966 ( 0.802 0.396 0.000) 0.894 12.020 ( -1.414 0.048 0.000) 1.414 12.068 ( 0.279 -0.584 0.000) 0.648 12.082 ( -0.231 -0.140 0.000) 0.270 13.830 ( 2.101 1.001 0.000) 2.327 13.995 ( -4.688 1.844 0.000) 5.038 14.258 ( 2.452 -3.978 0.000) 4.673 14.408 ( -3.804 -3.127 0.000) 4.924 15.813 ( 1.014 -1.747 0.000) 2.020 15.915 ( -3.347 -3.241 0.000) 4.659 16.283 ( 1.503 2.641 0.000) 3.039 16.318 ( -0.085 2.944 0.000) 2.946 17.901 ( 1.336 0.187 0.000) 1.349 17.943 ( 0.879 -1.503 0.000) 1.742 18.047 ( -0.502 1.303 0.000) 1.396 18.172 ( -4.601 -2.023 0.000) 5.026======================= Grid point 10 (7/40) =======================q-point: (-0.50 0.17 0.00)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 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 1.65e-04 1.65e-04 1.65e-04 1.65e-04 5.98e-04 5.98e-04 5.98e-04 5.98e-04 5.98e-04 5.98e-04 Number of triplets: 48Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 1.561 ( -14.738 6.797 0.000) 16.230 1.561 ( 14.738 6.797 0.000) 16.230 1.916 ( -16.859 4.252 0.000) 17.387 1.916 ( 16.859 4.252 0.000) 17.387 2.198 ( -6.224 -1.126 0.000) 6.325 2.198 ( 6.224 -1.126 0.000) 6.325 2.293 ( -3.690 1.670 0.000) 4.050 2.293 ( 3.690 1.670 0.000) 4.050 2.404 ( -0.004 -3.496 0.000) 3.496 2.404 ( 0.004 -3.496 0.000) 3.496 2.596 ( -0.211 -1.944 0.000) 1.956 2.596 ( 0.211 -1.944 0.000) 1.956 2.707 ( -1.314 -2.703 0.000) 3.006 2.707 ( 1.314 -2.703 0.000) 3.006 2.835 ( -4.891 0.937 0.000) 4.980 2.835 ( 4.891 0.937 0.000) 4.980 2.996 ( -0.278 0.826 0.000) 0.871 2.996 ( 0.278 0.826 0.000) 0.871 3.071 ( -1.603 0.837 0.000) 1.809 3.071 ( 1.603 0.837 0.000) 1.809 3.236 ( -1.159 1.006 0.000) 1.534 3.236 ( 1.159 1.006 0.000) 1.534 3.455 ( -3.237 3.799 0.000) 4.991 3.455 ( 3.237 3.799 0.000) 4.991 3.720 ( -6.429 0.012 0.000) 6.429 3.720 ( 6.429 0.012 0.000) 6.429 3.851 ( -0.247 -1.294 0.000) 1.318 3.851 ( 0.247 -1.294 0.000) 1.318 4.037 ( -0.194 0.352 0.000) 0.402 4.037 ( 0.194 0.352 0.000) 0.402 5.699 ( -0.054 0.020 0.000) 0.058 5.699 ( 0.054 0.020 0.000) 0.058 5.870 ( -2.181 -1.000 0.000) 2.400 5.870 ( 2.181 -1.000 0.000) 2.400 6.799 ( -4.755 -0.260 0.000) 4.762 6.799 ( 4.755 -0.260 0.000) 4.762 6.979 ( -1.459 -4.258 0.000) 4.501 6.979 ( 1.459 -4.258 0.000) 4.501 7.045 ( -2.193 -3.702 0.000) 4.303 7.045 ( 2.193 -3.702 0.000) 4.303 7.210 ( -1.458 1.591 0.000) 2.158 7.210 ( 1.458 1.591 0.000) 2.158 7.296 ( -3.437 3.187 0.000) 4.688 7.296 ( 3.437 3.187 0.000) 4.688 7.564 ( -0.337 -3.406 0.000) 3.423 7.564 ( 0.337 -3.406 0.000) 3.423 8.309 ( -3.496 3.978 0.000) 5.296 8.309 ( 3.496 3.978 0.000) 5.296 8.729 ( -2.158 -1.725 0.000) 2.763 8.729 ( 2.158 -1.725 0.000) 2.763 9.084 ( -2.515 -0.901 0.000) 2.672 9.084 ( 2.515 -0.901 0.000) 2.672 9.658 ( -0.356 -5.343 0.000) 5.355 9.658 ( 0.356 -5.343 0.000) 5.355 9.845 ( -0.705 0.398 0.000) 0.810 9.845 ( 0.705 0.398 0.000) 0.810 10.131 ( -0.261 0.666 0.000) 0.716 10.131 ( 0.261 0.666 0.000) 0.716 10.375 ( -1.344 1.458 0.000) 1.983 10.375 ( 1.344 1.458 0.000) 1.983 10.551 ( -0.100 3.027 0.000) 3.029 10.551 ( 0.100 3.027 0.000) 3.029 11.989 ( -1.215 0.317 0.000) 1.255 11.989 ( 1.215 0.317 0.000) 1.255 12.076 ( -0.147 -0.402 0.000) 0.428 12.076 ( 0.147 -0.402 0.000) 0.428 13.896 ( -2.467 1.536 0.000) 2.906 13.896 ( 2.467 1.536 0.000) 2.906 14.325 ( -1.147 -3.804 0.000) 3.973 14.325 ( 1.147 -3.804 0.000) 3.973 15.851 ( -1.189 -2.664 0.000) 2.917 15.851 ( 1.189 -2.664 0.000) 2.917 16.308 ( -0.819 3.136 0.000) 3.241 16.308 ( 0.819 3.136 0.000) 3.241 17.935 ( -0.866 -0.545 0.000) 1.023 17.935 ( 0.866 -0.545 0.000) 1.023 18.080 ( -2.119 -0.200 0.000) 2.129 18.080 ( 2.119 -0.200 0.000) 2.129======================= Grid point 16 (8/40) =======================q-point: ( 0.33 0.33 0.00)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 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 1.65e-04 1.65e-04 1.65e-04 1.65e-04 5.98e-04 5.98e-04 5.98e-04 5.98e-04 5.98e-04 5.98e-04 Number of triplets: 52Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 1.427 ( 13.468 13.468 0.000) 19.046 1.715 ( 15.961 15.961 0.000) 22.572 1.914 ( -0.558 -0.558 0.000) 0.789 2.066 ( 0.795 0.795 0.000) 1.124 2.127 ( 1.248 1.248 0.000) 1.765 2.218 ( 6.924 6.924 0.000) 9.792 2.271 ( -4.484 -4.484 0.000) 6.342 2.308 ( -3.280 -3.280 0.000) 4.638 2.428 ( -4.051 -4.051 0.000) 5.730 2.452 ( -1.822 -1.822 0.000) 2.577 2.535 ( 1.074 1.074 0.000) 1.519 2.610 ( 1.848 1.848 0.000) 2.614 2.613 ( -1.021 -1.021 0.000) 1.444 2.632 ( 0.318 0.318 0.000) 0.449 2.708 ( -0.670 -0.670 0.000) 0.947 2.885 ( -3.271 -3.271 0.000) 4.625 2.989 ( -3.278 -3.278 0.000) 4.636 3.031 ( -4.051 -4.051 0.000) 5.729 3.102 ( 2.015 2.015 0.000) 2.849 3.146 ( 3.769 3.769 0.000) 5.331 3.204 ( 2.967 2.967 0.000) 4.196 3.278 ( 2.088 2.088 0.000) 2.953 3.517 ( 5.244 5.244 0.000) 7.416 3.551 ( 0.408 0.408 0.000) 0.577 3.683 ( -1.257 -1.257 0.000) 1.777 3.714 ( 1.298 1.298 0.000) 1.836 3.832 ( -2.392 -2.392 0.000) 3.383 3.880 ( -2.054 -2.054 0.000) 2.905 4.016 ( -0.119 -0.119 0.000) 0.168 4.062 ( -0.401 -0.401 0.000) 0.567 5.707 ( -0.847 -0.847 0.000) 1.198 5.709 ( -0.529 -0.529 0.000) 0.749 5.813 ( 0.790 0.790 0.000) 1.118 5.883 ( -1.567 -1.567 0.000) 2.217 6.701 ( 4.104 4.104 0.000) 5.803 6.842 ( -0.743 -0.743 0.000) 1.051 6.920 ( -1.042 -1.042 0.000) 1.474 6.940 ( -3.801 -3.801 0.000) 5.375 6.994 ( -5.534 -5.534 0.000) 7.826 7.030 ( -4.840 -4.840 0.000) 6.844 7.171 ( 3.524 3.524 0.000) 4.983 7.243 ( 2.559 2.559 0.000) 3.619 7.333 ( 1.053 1.053 0.000) 1.489 7.421 ( -2.163 -2.163 0.000) 3.058 7.477 ( -1.428 -1.428 0.000) 2.020 7.535 ( -2.575 -2.575 0.000) 3.641 8.314 ( 4.570 4.570 0.000) 6.463 8.476 ( 1.662 1.662 0.000) 2.350 8.602 ( 0.284 0.284 0.000) 0.401 8.736 ( -1.377 -1.377 0.000) 1.948 9.037 ( -0.080 -0.080 0.000) 0.113 9.117 ( -3.285 -3.285 0.000) 4.646 9.560 ( -1.185 -1.185 0.000) 1.677 9.626 ( -3.731 -3.731 0.000) 5.276 9.820 ( -1.379 -1.379 0.000) 1.950 9.870 ( -2.932 -2.932 0.000) 4.147 10.122 ( 2.145 2.145 0.000) 3.034 10.161 ( 0.455 0.455 0.000) 0.644 10.365 ( 2.509 2.509 0.000) 3.548 10.419 ( 0.102 0.102 0.000) 0.144 10.575 ( 2.856 2.856 0.000) 4.039 10.605 ( 1.622 1.622 0.000) 2.294 11.978 ( 0.753 0.753 0.000) 1.064 12.016 ( -0.565 -0.565 0.000) 0.799 12.059 ( -0.068 -0.068 0.000) 0.096 12.076 ( -0.442 -0.442 0.000) 0.626 13.868 ( 2.581 2.581 0.000) 3.651 14.012 ( -1.340 -1.340 0.000) 1.894 14.187 ( -1.050 -1.050 0.000) 1.486 14.321 ( -4.610 -4.610 0.000) 6.519 15.789 ( -0.328 -0.328 0.000) 0.464 15.846 ( -2.812 -2.812 0.000) 3.976 16.337 ( 2.065 2.065 0.000) 2.921 16.363 ( 1.063 1.063 0.000) 1.504 17.910 ( 0.762 0.762 0.000) 1.078 17.933 ( 0.112 0.112 0.000) 0.159 18.057 ( 0.001 0.001 0.000) 0.001 18.118 ( -2.718 -2.718 0.000) 3.843======================= Grid point 17 (9/40) =======================q-point: (-0.50 0.33 0.00)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 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 1.65e-04 1.65e-04 1.65e-04 1.65e-04 5.98e-04 5.98e-04 5.98e-04 5.98e-04 5.98e-04 5.98e-04 Number of triplets: 48Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 1.727 ( -12.515 7.885 0.000) 14.792 1.727 ( 12.515 7.885 0.000) 14.792 2.029 ( -9.972 4.470 0.000) 10.928 2.029 ( 9.972 4.470 0.000) 10.928 2.165 ( -2.891 -1.448 0.000) 3.234 2.165 ( 2.891 -1.448 0.000) 3.234 2.269 ( -1.694 -3.979 0.000) 4.324 2.269 ( 1.694 -3.979 0.000) 4.324 2.389 ( -2.393 2.872 0.000) 3.739 2.389 ( 2.393 2.872 0.000) 3.739 2.589 ( -0.098 -0.528 0.000) 0.537 2.589 ( 0.098 -0.528 0.000) 0.537 2.646 ( -0.692 -0.341 0.000) 0.772 2.646 ( 0.692 -0.341 0.000) 0.772 2.788 ( -6.055 -4.592 0.000) 7.600 2.788 ( 6.055 -4.592 0.000) 7.600 2.949 ( -0.171 -4.823 0.000) 4.826 2.949 ( 0.171 -4.823 0.000) 4.826 3.152 ( -0.811 5.937 0.000) 5.992 3.152 ( 0.811 5.937 0.000) 5.992 3.281 ( -1.495 1.840 0.000) 2.371 3.281 ( 1.495 1.840 0.000) 2.371 3.560 ( -0.339 5.487 0.000) 5.497 3.560 ( 0.339 5.487 0.000) 5.497 3.717 ( -3.806 -0.507 0.000) 3.840 3.717 ( 3.806 -0.507 0.000) 3.840 3.814 ( -0.961 -1.869 0.000) 2.102 3.814 ( 0.961 -1.869 0.000) 2.102 4.038 ( -0.337 -0.303 0.000) 0.453 4.038 ( 0.337 -0.303 0.000) 0.453 5.698 ( -0.001 -0.027 0.000) 0.027 5.698 ( 0.001 -0.027 0.000) 0.027 5.845 ( -1.820 -1.081 0.000) 2.117 5.845 ( 1.820 -1.081 0.000) 2.117 6.803 ( -1.789 0.917 0.000) 2.010 6.803 ( 1.789 0.917 0.000) 2.010 6.889 ( -1.038 -3.436 0.000) 3.589 6.889 ( 1.038 -3.436 0.000) 3.589 6.951 ( -0.582 -4.672 0.000) 4.708 6.951 ( 0.582 -4.672 0.000) 4.708 7.247 ( -1.600 1.817 0.000) 2.421 7.247 ( 1.600 1.817 0.000) 2.421 7.358 ( -1.258 1.563 0.000) 2.007 7.358 ( 1.258 1.563 0.000) 2.007 7.492 ( -1.193 -2.353 0.000) 2.638 7.492 ( 1.193 -2.353 0.000) 2.638 8.421 ( -4.724 5.818 0.000) 7.495 8.421 ( 4.724 5.818 0.000) 7.495 8.675 ( -3.745 -3.287 0.000) 4.983 8.675 ( 3.745 -3.287 0.000) 4.983 9.055 ( -1.716 -1.488 0.000) 2.272 9.055 ( 1.716 -1.488 0.000) 2.272 9.567 ( -0.140 -2.805 0.000) 2.809 9.567 ( 0.140 -2.805 0.000) 2.809 9.818 ( -0.724 -2.002 0.000) 2.129 9.818 ( 0.724 -2.002 0.000) 2.129 10.157 ( -0.079 1.270 0.000) 1.272 10.157 ( 0.079 1.270 0.000) 1.272 10.407 ( -1.060 1.275 0.000) 1.658 10.407 ( 1.060 1.275 0.000) 1.658 10.615 ( -0.033 2.410 0.000) 2.410 10.615 ( 0.033 2.410 0.000) 2.410 11.997 ( -0.884 0.389 0.000) 0.966 11.997 ( 0.884 0.389 0.000) 0.966 12.065 ( -0.109 -0.490 0.000) 0.502 12.065 ( 0.109 -0.490 0.000) 0.502 13.941 ( -2.532 2.426 0.000) 3.507 13.941 ( 2.532 2.426 0.000) 3.507 14.226 ( -0.679 -4.749 0.000) 4.797 14.226 ( 0.679 -4.749 0.000) 4.797 15.800 ( -0.304 -1.720 0.000) 1.747 15.800 ( 0.304 -1.720 0.000) 1.747 16.367 ( -0.629 1.943 0.000) 2.042 16.367 ( 0.629 1.943 0.000) 2.042 17.929 ( -0.365 0.037 0.000) 0.366 17.929 ( 0.365 0.037 0.000) 0.366 18.069 ( -0.442 -0.695 0.000) 0.823 18.069 ( 0.442 -0.695 0.000) 0.823======================= Grid point 27 (10/40) =======================q-point: (-0.50 -0.50 0.00)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 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 1.65e-04 1.65e-04 1.65e-04 1.65e-04 5.98e-04 5.98e-04 5.98e-04 5.98e-04 5.98e-04 5.98e-04 Number of triplets: 24Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 1.847 ( 0.000 0.000 0.000) 0.000 1.847 ( 0.000 0.000 0.000) 0.000 2.060 ( 0.000 0.000 0.000) 0.000 2.060 ( 0.000 0.000 0.000) 0.000 2.097 ( 0.000 0.000 0.000) 0.000 2.097 ( 0.000 0.000 0.000) 0.000 2.320 ( 0.000 0.000 0.000) 0.000 2.320 ( 0.000 0.000 0.000) 0.000 2.374 ( 0.000 0.000 0.000) 0.000 2.374 ( 0.000 0.000 0.000) 0.000 2.579 ( 0.000 0.000 0.000) 0.000 2.579 ( 0.000 0.000 0.000) 0.000 2.664 ( 0.000 0.000 0.000) 0.000 2.664 ( 0.000 0.000 0.000) 0.000 2.743 ( -0.000 -0.000 0.000) 0.000 2.743 ( 0.000 0.000 0.000) 0.000 2.857 ( 0.000 0.000 0.000) 0.000 2.857 ( 0.000 0.000 0.000) 0.000 3.250 ( 0.000 0.000 0.000) 0.000 3.250 ( 0.000 0.000 0.000) 0.000 3.283 ( -0.000 -0.000 0.000) 0.000 3.283 ( 0.000 0.000 0.000) 0.000 3.653 ( 0.000 0.000 0.000) 0.000 3.653 ( 0.000 0.000 0.000) 0.000 3.689 ( 0.000 0.000 0.000) 0.000 3.689 ( 0.000 0.000 0.000) 0.000 3.789 ( 0.000 0.000 0.000) 0.000 3.789 ( 0.000 0.000 0.000) 0.000 4.032 ( 0.000 0.000 0.000) 0.000 4.032 ( 0.000 0.000 0.000) 0.000 5.698 ( 0.000 0.000 0.000) 0.000 5.698 ( 0.000 0.000 0.000) 0.000 5.832 ( 0.000 0.000 0.000) 0.000 5.832 ( 0.000 0.000 0.000) 0.000 6.829 ( 0.000 0.000 0.000) 0.000 6.829 ( 0.000 0.000 0.000) 0.000 6.858 ( 0.000 0.000 0.000) 0.000 6.858 ( 0.000 0.000 0.000) 0.000 6.871 ( -0.000 -0.000 0.000) 0.000 6.871 ( -0.000 -0.000 0.000) 0.000 7.275 ( 0.000 0.000 0.000) 0.000 7.275 ( 0.000 0.000 0.000) 0.000 7.359 ( -0.000 -0.000 0.000) 0.000 7.359 ( 0.000 0.000 0.000) 0.000 7.475 ( 0.000 0.000 0.000) 0.000 7.475 ( 0.000 0.000 0.000) 0.000 8.514 ( 0.000 0.000 0.000) 0.000 8.514 ( 0.000 0.000 0.000) 0.000 8.613 ( 0.000 0.000 0.000) 0.000 8.613 ( 0.000 0.000 0.000) 0.000 9.036 ( 0.000 0.000 0.000) 0.000 9.036 ( 0.000 0.000 0.000) 0.000 9.538 ( 0.000 0.000 0.000) 0.000 9.538 ( 0.000 0.000 0.000) 0.000 9.791 ( 0.000 0.000 0.000) 0.000 9.791 ( 0.000 0.000 0.000) 0.000 10.172 ( 0.000 0.000 0.000) 0.000 10.172 ( 0.000 0.000 0.000) 0.000 10.422 ( 0.000 0.000 0.000) 0.000 10.422 ( 0.000 0.000 0.000) 0.000 10.643 ( 0.000 0.000 0.000) 0.000 10.643 ( 0.000 0.000 0.000) 0.000 12.003 ( 0.000 0.000 0.000) 0.000 12.003 ( 0.000 0.000 0.000) 0.000 12.059 ( 0.000 0.000 0.000) 0.000 12.059 ( 0.000 0.000 0.000) 0.000 13.978 ( 0.000 0.000 0.000) 0.000 13.978 ( 0.000 0.000 0.000) 0.000 14.161 ( 0.000 0.000 0.000) 0.000 14.161 ( 0.000 0.000 0.000) 0.000 15.781 ( 0.000 0.000 0.000) 0.000 15.781 ( 0.000 0.000 0.000) 0.000 16.387 ( 0.000 0.000 0.000) 0.000 16.387 ( 0.000 0.000 0.000) 0.000 17.931 ( 0.000 0.000 0.000) 0.000 17.931 ( 0.000 0.000 0.000) 0.000 18.059 ( 0.000 0.000 0.000) 0.000 18.059 ( 0.000 0.000 0.000) 0.000======================= Grid point 49 (11/40) =======================q-point: ( 0.00 0.00 0.17)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 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 1.65e-04 1.65e-04 1.65e-04 1.65e-04 5.98e-04 5.98e-04 5.98e-04 5.98e-04 5.98e-04 5.98e-04 Number of triplets: 30Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 0.652 ( 0.000 0.000 34.400) 34.400 0.652 ( 0.000 0.000 34.400) 34.400 0.808 ( 0.000 0.000 43.130) 43.130 2.029 ( 0.000 0.000 0.800) 0.800 2.029 ( 0.000 0.000 0.800) 0.800 2.129 ( 0.000 0.000 8.238) 8.238 2.362 ( 0.000 0.000 9.174) 9.174 2.369 ( 0.000 0.000 -4.716) 4.716 2.369 ( 0.000 0.000 -4.716) 4.716 2.614 ( 0.000 0.000 -0.018) 0.018 2.698 ( 0.000 0.000 -0.378) 0.378 2.698 ( 0.000 0.000 -0.378) 0.378 2.802 ( 0.000 0.000 -0.325) 0.325 2.869 ( 0.000 0.000 1.818) 1.818 2.869 ( 0.000 0.000 1.818) 1.818 2.884 ( 0.000 0.000 2.448) 2.448 2.943 ( 0.000 0.000 -1.939) 1.939 2.943 ( 0.000 0.000 -1.939) 1.939 2.985 ( 0.000 0.000 0.261) 0.261 2.985 ( 0.000 0.000 0.261) 0.261 3.080 ( 0.000 0.000 -7.147) 7.147 3.156 ( 0.000 0.000 -2.040) 2.040 3.312 ( 0.000 0.000 -2.933) 2.933 3.585 ( 0.000 0.000 0.586) 0.586 3.668 ( 0.000 0.000 -14.764) 14.764 3.845 ( 0.000 0.000 0.689) 0.689 3.845 ( 0.000 0.000 0.689) 0.689 3.910 ( 0.000 0.000 -2.913) 2.913 4.068 ( 0.000 0.000 -3.935) 3.935 4.068 ( 0.000 0.000 -3.935) 3.935 5.764 ( 0.000 0.000 -0.244) 0.244 5.764 ( 0.000 0.000 -0.244) 0.244 5.801 ( 0.000 0.000 -0.598) 0.598 5.883 ( 0.000 0.000 -3.930) 3.930 6.519 ( 0.000 0.000 8.907) 8.907 6.886 ( 0.000 0.000 -0.610) 0.610 6.980 ( 0.000 0.000 3.192) 3.192 7.070 ( 0.000 0.000 4.455) 4.455 7.255 ( 0.000 0.000 0.239) 0.239 7.255 ( 0.000 0.000 0.239) 0.239 7.325 ( 0.000 0.000 -0.255) 0.255 7.325 ( 0.000 0.000 -0.255) 0.255 7.422 ( 0.000 0.000 -4.123) 4.123 7.616 ( 0.000 0.000 -3.658) 3.658 7.629 ( 0.000 0.000 -0.062) 0.062 7.629 ( 0.000 0.000 -0.062) 0.062 8.246 ( 0.000 0.000 0.931) 0.931 8.431 ( 0.000 0.000 -2.468) 2.468 8.539 ( 0.000 0.000 0.210) 0.210 8.539 ( 0.000 0.000 0.210) 0.210 9.077 ( 0.000 0.000 2.611) 2.611 9.324 ( 0.000 0.000 -1.720) 1.720 9.651 ( 0.000 0.000 -1.331) 1.331 9.651 ( 0.000 0.000 -1.331) 1.331 9.985 ( 0.000 0.000 0.752) 0.752 9.985 ( 0.000 0.000 0.752) 0.752 10.058 ( 0.000 0.000 0.047) 0.047 10.065 ( 0.000 0.000 0.239) 0.239 10.108 ( 0.000 0.000 2.915) 2.915 10.376 ( 0.000 0.000 0.134) 0.134 10.376 ( 0.000 0.000 0.134) 0.134 10.386 ( 0.000 0.000 -1.974) 1.974 11.958 ( 0.000 0.000 0.938) 0.938 12.061 ( 0.000 0.000 -0.756) 0.756 12.079 ( 0.000 0.000 0.640) 0.640 12.079 ( 0.000 0.000 0.640) 0.640 14.094 ( 0.000 0.000 0.675) 0.675 14.094 ( 0.000 0.000 0.675) 0.675 14.533 ( 0.000 0.000 0.105) 0.105 14.534 ( 0.000 0.000 0.085) 0.085 15.818 ( 0.000 0.000 -0.040) 0.040 15.818 ( 0.000 0.000 -0.040) 0.040 16.060 ( 0.000 0.000 0.584) 0.584 16.207 ( 0.000 0.000 -1.966) 1.966 17.921 ( 0.000 0.000 5.178) 5.178 17.923 ( 0.000 0.000 -0.477) 0.477 17.923 ( 0.000 0.000 -0.477) 0.477 18.517 ( 0.000 0.000 -4.714) 4.714======================= Grid point 50 (12/40) =======================q-point: ( 0.17 0.00 0.17)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 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 1.65e-04 1.65e-04 1.65e-04 1.65e-04 5.98e-04 5.98e-04 5.98e-04 5.98e-04 5.98e-04 5.98e-04 Number of triplets: 72Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 0.733 ( 16.606 0.000 18.194) 24.632 0.849 ( 15.612 0.000 24.764) 29.274 1.338 ( 30.917 0.000 29.357) 42.634 1.975 ( -5.206 0.000 4.036) 6.587 2.078 ( 3.903 0.000 0.508) 3.936 2.134 ( 0.802 0.000 2.472) 2.599 2.353 ( -1.589 0.000 -6.107) 6.311 2.371 ( 1.526 0.000 0.673) 1.668 2.420 ( 3.727 0.000 1.858) 4.165 2.546 ( -7.404 0.000 -1.952) 7.657 2.666 ( -2.358 0.000 -0.229) 2.369 2.699 ( -0.378 0.000 2.884) 2.909 2.780 ( -2.937 0.000 0.103) 2.939 2.819 ( 0.618 0.000 2.491) 2.567 2.822 ( -2.904 0.000 1.761) 3.396 2.926 ( -1.286 0.000 -2.197) 2.546 2.929 ( 0.557 0.000 0.863) 1.027 2.959 ( 0.808 0.000 0.224) 0.838 2.971 ( 0.386 0.000 -1.283) 1.340 3.049 ( 5.061 0.000 -0.995) 5.158 3.096 ( 1.039 0.000 -5.537) 5.634 3.194 ( 1.973 0.000 -0.075) 1.975 3.327 ( 1.246 0.000 -3.153) 3.390 3.579 ( 0.013 0.000 0.468) 0.468 3.661 ( -1.251 0.000 -8.322) 8.415 3.836 ( -0.769 0.000 -2.458) 2.575 3.863 ( 0.768 0.000 0.286) 0.820 3.906 ( -0.248 0.000 -1.596) 1.616 4.037 ( -2.574 0.000 -3.193) 4.101 4.064 ( -0.533 0.000 -3.268) 3.311 5.724 ( -2.768 0.000 -1.110) 2.982 5.751 ( -1.372 0.000 -1.917) 2.357 5.811 ( 1.191 0.000 0.887) 1.485 5.903 ( 1.036 0.000 -2.425) 2.637 6.552 ( 3.096 0.000 7.388) 8.010 6.889 ( 0.289 0.000 -0.665) 0.725 7.009 ( 2.540 0.000 2.234) 3.382 7.063 ( -8.237 0.000 10.327) 13.210 7.077 ( 0.880 0.000 4.090) 4.184 7.222 ( -2.935 0.000 0.461) 2.971 7.254 ( -5.674 0.000 -0.015) 5.674 7.296 ( -2.603 0.000 -0.414) 2.636 7.322 ( -2.745 0.000 -1.217) 3.003 7.551 ( -4.426 0.000 -1.306) 4.614 7.618 ( -0.929 0.000 -0.456) 1.035 7.625 ( -0.779 0.000 -2.273) 2.402 8.237 ( -0.441 0.000 0.904) 1.006 8.366 ( -2.882 0.000 -1.559) 3.277 8.588 ( 3.993 0.000 0.157) 3.996 8.642 ( 4.480 0.000 -1.900) 4.866 9.063 ( -0.357 0.000 1.795) 1.830 9.275 ( -3.993 0.000 -1.482) 4.259 9.665 ( 1.097 0.000 -1.265) 1.674 9.785 ( 2.271 0.000 -7.227) 7.576 9.926 ( -4.200 0.000 0.810) 4.277 9.933 ( -3.646 0.000 0.940) 3.765 10.082 ( 1.384 0.000 0.933) 1.669 10.100 ( 2.090 0.000 -0.004) 2.090 10.184 ( 5.791 0.000 0.606) 5.823 10.358 ( -0.026 0.000 -0.803) 0.804 10.438 ( 2.760 0.000 -0.503) 2.805 10.456 ( 4.120 0.000 -1.931) 4.550 11.959 ( 0.193 0.000 0.904) 0.924 12.050 ( -0.968 0.000 -0.204) 0.989 12.079 ( 0.000 0.000 0.520) 0.520 12.080 ( 0.023 0.000 0.085) 0.087 13.961 ( -7.393 0.000 9.130) 11.748 14.061 ( -2.916 0.000 0.778) 3.018 14.331 ( -3.721 0.000 5.660) 6.774 14.505 ( -2.466 0.000 -0.268) 2.481 15.826 ( 0.759 0.000 0.498) 0.908 16.016 ( -0.530 0.000 -2.241) 2.303 16.115 ( 7.826 0.000 -8.266) 11.382 16.213 ( 0.548 0.000 -2.090) 2.160 17.905 ( -0.405 0.000 1.851) 1.895 17.952 ( 1.751 0.000 2.132) 2.759 17.968 ( 1.679 0.000 -3.970) 4.311 18.372 ( -8.360 0.000 1.338) 8.466======================= Grid point 51 (13/40) =======================q-point: ( 0.33 0.00 0.17)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 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 1.65e-04 1.65e-04 1.65e-04 1.65e-04 5.98e-04 5.98e-04 5.98e-04 5.98e-04 5.98e-04 5.98e-04 Number of triplets: 72Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 1.223 ( 17.427 0.000 14.280) 22.531 1.236 ( 26.066 0.000 -1.429) 26.105 1.808 ( -6.378 0.000 6.827) 9.343 1.948 ( 19.629 0.000 15.793) 25.194 2.143 ( -1.759 0.000 -1.778) 2.501 2.161 ( 2.478 0.000 -2.146) 3.278 2.275 ( -9.271 0.000 -9.470) 13.252 2.318 ( -6.054 0.000 -1.791) 6.313 2.395 ( 0.591 0.000 -2.290) 2.365 2.518 ( 4.565 0.000 0.145) 4.568 2.613 ( -3.217 0.000 1.137) 3.412 2.684 ( -5.210 0.000 -1.293) 5.368 2.717 ( 2.279 0.000 2.986) 3.756 2.781 ( -1.134 0.000 1.879) 2.194 2.821 ( -0.795 0.000 1.114) 1.368 2.885 ( -2.638 0.000 -3.122) 4.087 2.956 ( 1.540 0.000 2.484) 2.923 2.983 ( 0.373 0.000 1.011) 1.077 3.007 ( 4.092 0.000 3.051) 5.105 3.129 ( 1.415 0.000 -2.909) 3.235 3.168 ( 5.286 0.000 0.065) 5.287 3.214 ( 0.305 0.000 1.869) 1.894 3.357 ( 1.614 0.000 -1.475) 2.187 3.584 ( -5.961 0.000 0.398) 5.974 3.602 ( 2.589 0.000 -0.459) 2.629 3.799 ( -3.376 0.000 -2.888) 4.442 3.874 ( 0.348 0.000 0.976) 1.036 3.901 ( -0.557 0.000 -0.089) 0.564 3.990 ( -0.585 0.000 -2.654) 2.717 4.044 ( -1.293 0.000 -2.172) 2.528 5.676 ( -1.242 0.000 -1.757) 2.152 5.711 ( -2.067 0.000 -2.477) 3.226 5.848 ( 1.978 0.000 1.227) 2.328 5.911 ( -0.369 0.000 -0.619) 0.721 6.655 ( 6.357 0.000 4.060) 7.543 6.893 ( -0.413 0.000 -0.810) 0.910 7.014 ( 1.451 0.000 3.725) 3.998 7.072 ( 2.005 0.000 -0.984) 2.233 7.111 ( -6.098 0.000 0.989) 6.178 7.121 ( 2.441 0.000 3.080) 3.929 7.149 ( -1.463 0.000 2.060) 2.527 7.220 ( -4.037 0.000 -0.540) 4.073 7.256 ( -3.652 0.000 -1.616) 3.993 7.424 ( -6.983 0.000 0.052) 6.983 7.595 ( -0.950 0.000 -1.304) 1.614 7.602 ( -1.155 0.000 -2.722) 2.956 8.238 ( 0.651 0.000 0.701) 0.957 8.310 ( -2.380 0.000 -0.831) 2.521 8.682 ( 4.073 0.000 -0.183) 4.077 8.720 ( 2.552 0.000 -1.298) 2.863 9.066 ( 0.720 0.000 1.337) 1.518 9.178 ( -4.437 0.000 -0.515) 4.466 9.693 ( 1.538 0.000 -1.629) 2.240 9.772 ( -1.906 0.000 -3.832) 4.280 9.844 ( -2.926 0.000 0.910) 3.065 9.854 ( -3.199 0.000 0.992) 3.350 10.114 ( 1.440 0.000 1.160) 1.849 10.134 ( 0.920 0.000 0.256) 0.955 10.295 ( 4.111 0.000 0.194) 4.116 10.366 ( 0.380 0.000 -0.490) 0.620 10.489 ( 1.860 0.000 0.087) 1.862 10.510 ( 1.149 0.000 -0.175) 1.162 11.969 ( 0.741 0.000 0.797) 1.088 12.023 ( -1.456 0.000 0.321) 1.491 12.079 ( -0.006 0.000 0.211) 0.211 12.080 ( -0.032 0.000 -0.241) 0.243 13.881 ( -0.670 0.000 5.446) 5.487 13.982 ( -3.970 0.000 1.316) 4.182 14.320 ( 1.275 0.000 1.293) 1.816 14.437 ( -3.449 0.000 -0.686) 3.516 15.852 ( 1.711 0.000 1.295) 2.146 15.965 ( -3.024 0.000 0.646) 3.092 16.212 ( 1.985 0.000 -5.331) 5.689 16.226 ( 0.526 0.000 -2.470) 2.525 17.908 ( 0.742 0.000 0.757) 1.060 17.969 ( -1.189 0.000 -2.539) 2.803 18.003 ( 3.035 0.000 1.391) 3.339 18.212 ( -6.546 0.000 0.618) 6.575======================= Grid point 52 (14/40) =======================q-point: (-0.50 0.00 0.17)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 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 1.65e-04 1.65e-04 1.65e-04 1.65e-04 5.98e-04 5.98e-04 5.98e-04 5.98e-04 5.98e-04 5.98e-04 Number of triplets: 48Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 1.558 ( -12.090 0.000 8.228) 14.624 1.558 ( 12.090 0.000 8.228) 14.624 1.798 ( -20.981 0.000 -5.411) 21.667 1.798 ( 20.981 0.000 -5.411) 21.667 2.177 ( -2.682 0.000 -8.237) 8.663 2.177 ( 2.682 0.000 -8.237) 8.663 2.276 ( -2.343 0.000 3.926) 4.572 2.276 ( 2.343 0.000 3.926) 4.572 2.470 ( -5.683 0.000 2.695) 6.290 2.470 ( 5.683 0.000 2.695) 6.290 2.599 ( -2.775 0.000 -2.322) 3.618 2.599 ( 2.775 0.000 -2.322) 3.618 2.765 ( -0.132 0.000 2.360) 2.364 2.765 ( 0.132 0.000 2.360) 2.364 2.824 ( -2.044 0.000 -1.241) 2.391 2.824 ( 2.044 0.000 -1.241) 2.391 2.981 ( -0.234 0.000 2.292) 2.304 2.981 ( 0.234 0.000 2.292) 2.304 3.105 ( -3.758 0.000 2.943) 4.773 3.105 ( 3.758 0.000 2.943) 4.773 3.229 ( -0.011 0.000 -1.176) 1.176 3.229 ( 0.011 0.000 -1.176) 1.176 3.435 ( -6.131 0.000 3.465) 7.043 3.435 ( 6.131 0.000 3.465) 7.043 3.695 ( -5.059 0.000 -1.689) 5.334 3.695 ( 5.059 0.000 -1.689) 5.334 3.884 ( -0.080 0.000 0.868) 0.871 3.884 ( 0.080 0.000 0.868) 0.871 4.011 ( -1.206 0.000 -1.956) 2.298 4.011 ( 1.206 0.000 -1.956) 2.298 5.675 ( -0.203 0.000 -2.231) 2.240 5.675 ( 0.203 0.000 -2.231) 2.240 5.889 ( -1.538 0.000 0.638) 1.665 5.889 ( 1.538 0.000 0.638) 1.665 6.811 ( -5.635 0.000 0.744) 5.684 6.811 ( 5.635 0.000 0.744) 5.684 7.036 ( -1.338 0.000 0.202) 1.353 7.036 ( 1.338 0.000 0.202) 1.353 7.112 ( -3.367 0.000 1.319) 3.616 7.112 ( 3.367 0.000 1.319) 3.616 7.171 ( -2.848 0.000 -0.804) 2.960 7.171 ( 2.848 0.000 -0.804) 2.960 7.268 ( -6.873 0.000 1.285) 6.992 7.268 ( 6.873 0.000 1.285) 6.992 7.586 ( -0.019 0.000 -2.134) 2.135 7.586 ( 0.019 0.000 -2.134) 2.135 8.265 ( -1.717 0.000 0.105) 1.720 8.265 ( 1.717 0.000 0.105) 1.720 8.740 ( -0.674 0.000 -0.832) 1.071 8.740 ( 0.674 0.000 -0.832) 1.071 9.100 ( -2.374 0.000 0.727) 2.482 9.100 ( 2.374 0.000 0.727) 2.482 9.730 ( -0.245 0.000 -2.516) 2.528 9.730 ( 0.245 0.000 -2.516) 2.528 9.813 ( -0.023 0.000 1.038) 1.038 9.813 ( 0.023 0.000 1.038) 1.038 10.137 ( -0.124 0.000 0.861) 0.870 10.137 ( 0.124 0.000 0.861) 0.870 10.357 ( -1.074 0.000 -0.131) 1.082 10.357 ( 1.074 0.000 -0.131) 1.082 10.516 ( -0.043 0.000 0.323) 0.326 10.516 ( 0.043 0.000 0.323) 0.326 11.992 ( -1.269 0.000 0.612) 1.409 11.992 ( 1.269 0.000 0.612) 1.409 12.079 ( -0.001 0.000 -0.121) 0.121 12.079 ( 0.001 0.000 -0.121) 0.121 13.907 ( -1.780 0.000 2.667) 3.206 13.907 ( 1.780 0.000 2.667) 3.206 14.367 ( -1.169 0.000 -0.268) 1.200 14.367 ( 1.169 0.000 -0.268) 1.200 15.901 ( -1.840 0.000 1.371) 2.294 15.901 ( 1.840 0.000 1.371) 2.294 16.231 ( -0.063 0.000 -3.306) 3.306 16.231 ( 0.063 0.000 -3.306) 3.306 17.935 ( -1.280 0.000 -0.662) 1.441 17.935 ( 1.280 0.000 -0.662) 1.441 18.088 ( -4.299 0.000 0.567) 4.336 18.088 ( 4.299 0.000 0.567) 4.336======================= Grid point 57 (15/40) =======================q-point: ( 0.17 0.17 0.17)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 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 1.65e-04 1.65e-04 1.65e-04 1.65e-04 5.98e-04 5.98e-04 5.98e-04 5.98e-04 5.98e-04 5.98e-04 Number of triplets: 63Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 0.902 ( 15.628 15.628 7.328) 23.285 1.047 ( 12.064 12.064 22.625) 28.337 1.582 ( 21.388 21.388 24.963) 39.218 1.987 ( -2.037 -2.037 3.162) 4.277 2.042 ( 0.663 0.663 2.055) 2.259 2.178 ( 2.759 2.759 0.106) 3.904 2.329 ( -1.772 -1.772 -7.381) 7.795 2.389 ( 0.514 0.514 1.149) 1.360 2.430 ( 0.439 0.439 -1.490) 1.614 2.536 ( -2.625 -2.625 -2.291) 4.362 2.598 ( -3.223 -3.223 1.075) 4.684 2.677 ( -3.998 -3.998 3.322) 6.557 2.715 ( -3.956 -3.956 1.957) 5.927 2.764 ( -0.525 -0.525 0.378) 0.833 2.815 ( -1.786 -1.786 4.056) 4.778 2.886 ( -0.755 -0.755 -1.810) 2.101 2.966 ( 2.168 2.168 -0.820) 3.174 2.984 ( 1.714 1.714 -3.348) 4.134 3.027 ( 1.412 1.412 -2.585) 3.267 3.069 ( 3.280 3.280 0.659) 4.685 3.161 ( 3.285 3.285 -1.749) 4.964 3.199 ( 0.101 0.101 0.191) 0.239 3.338 ( 1.744 1.744 -1.790) 3.048 3.569 ( -0.457 -0.457 0.127) 0.658 3.679 ( 0.234 0.234 -6.229) 6.238 3.793 ( -2.109 -2.109 1.697) 3.431 3.885 ( 0.366 0.366 -2.223) 2.282 3.900 ( -0.391 -0.391 -1.679) 1.768 4.031 ( -1.019 -1.019 -2.686) 3.048 4.048 ( -0.989 -0.989 -3.137) 3.434 5.690 ( -2.238 -2.238 -3.484) 4.707 5.776 ( 0.577 0.577 0.270) 0.860 5.792 ( -0.416 -0.416 0.525) 0.789 5.910 ( 0.257 0.257 -1.657) 1.696 6.578 ( 2.420 2.420 5.834) 6.763 6.878 ( -0.672 -0.672 -0.404) 1.033 7.006 ( -2.704 -2.704 7.469) 8.391 7.046 ( 2.692 2.692 3.024) 4.862 7.096 ( 1.455 1.455 2.904) 3.559 7.164 ( -4.411 -4.411 0.189) 6.241 7.233 ( -4.749 -4.749 -0.685) 6.751 7.239 ( -3.661 -3.661 -0.469) 5.199 7.303 ( 0.351 0.351 -0.094) 0.506 7.528 ( -2.748 -2.748 -1.690) 4.238 7.572 ( -2.468 -2.468 -0.604) 3.543 7.615 ( -1.252 -1.252 -1.588) 2.379 8.224 ( -0.116 -0.116 0.759) 0.776 8.394 ( 1.339 1.339 -0.487) 1.956 8.590 ( 0.631 0.631 -0.885) 1.257 8.680 ( 3.034 3.034 -0.663) 4.342 9.055 ( -0.413 -0.413 1.274) 1.401 9.249 ( -2.955 -2.955 -1.699) 4.510 9.601 ( -2.277 -2.277 -2.224) 3.914 9.818 ( -1.681 -1.681 -0.813) 2.512 9.890 ( -1.212 -1.212 -0.904) 1.938 9.960 ( -0.448 -0.448 -0.101) 0.642 10.055 ( -0.393 -0.393 0.930) 1.083 10.134 ( 1.722 1.722 1.057) 2.655 10.221 ( 3.675 3.675 0.048) 5.197 10.383 ( 0.717 0.717 -2.331) 2.542 10.416 ( 1.464 1.464 -1.888) 2.802 10.533 ( 3.615 3.615 0.622) 5.150 11.962 ( 0.258 0.258 0.820) 0.897 12.043 ( -0.654 -0.654 -0.214) 0.950 12.073 ( -0.227 -0.227 0.644) 0.720 12.083 ( 0.007 0.007 -0.073) 0.074 13.897 ( -3.090 -3.090 7.099) 8.336 14.073 ( -1.001 -1.001 0.574) 1.527 14.266 ( -2.939 -2.939 2.747) 4.982 14.491 ( -1.877 -1.877 1.242) 2.931 15.804 ( -0.587 -0.587 -0.245) 0.866 15.988 ( -2.610 -2.610 0.020) 3.691 16.196 ( 4.316 4.316 -6.291) 8.766 16.242 ( 2.106 2.106 -3.069) 4.277 17.898 ( -0.210 -0.210 0.840) 0.891 17.942 ( 0.281 0.281 2.340) 2.373 18.005 ( 1.305 1.305 -3.463) 3.924 18.303 ( -5.167 -5.167 1.215) 7.407======================= Grid point 58 (16/40) =======================q-point: ( 0.33 0.17 0.17)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 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 1.65e-04 1.65e-04 1.65e-04 1.65e-04 5.98e-04 5.98e-04 5.98e-04 5.98e-04 5.98e-04 5.98e-04 Number of triplets: 108Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 1.334 ( 20.695 8.840 3.871) 22.835 1.341 ( 16.408 9.002 7.440) 20.140 1.865 ( -6.506 4.135 4.330) 8.841 2.060 ( 15.972 9.632 12.915) 22.686 2.093 ( 2.311 -2.263 -0.196) 3.241 2.197 ( -5.495 0.893 -2.351) 6.044 2.267 ( -3.200 -0.390 -9.973) 10.481 2.336 ( -3.993 0.910 -1.316) 4.302 2.392 ( -1.927 -1.491 -2.877) 3.770 2.472 ( -0.844 -3.304 2.074) 3.991 2.559 ( -1.642 -3.328 1.479) 3.995 2.620 ( -1.804 -2.251 0.490) 2.926 2.687 ( 2.878 -3.738 3.187) 5.693 2.750 ( 0.305 -0.641 -0.368) 0.800 2.795 ( -1.222 -4.975 1.600) 5.367 2.905 ( 1.728 2.618 1.633) 3.536 2.977 ( -0.582 3.383 -2.213) 4.084 3.025 ( 0.840 0.504 -0.148) 0.991 3.053 ( 1.586 1.473 0.374) 2.197 3.123 ( 0.504 2.425 0.533) 2.533 3.190 ( 1.258 0.103 1.847) 2.237 3.231 ( 2.293 2.135 -0.370) 3.155 3.402 ( 3.050 3.931 0.343) 4.987 3.569 ( -0.715 -1.305 0.575) 1.596 3.625 ( -2.548 2.326 -0.726) 3.526 3.788 ( 0.404 -2.700 -0.790) 2.842 3.843 ( -3.720 -0.188 0.001) 3.724 3.902 ( 0.327 -0.958 -0.788) 1.283 4.006 ( -0.365 0.655 -2.621) 2.726 4.032 ( -0.736 -0.460 -2.182) 2.348 5.644 ( -1.680 -1.880 -4.176) 4.878 5.747 ( -1.504 2.148 0.020) 2.622 5.830 ( 2.231 -1.432 0.971) 2.823 5.904 ( -0.822 -0.696 -0.393) 1.147 6.659 ( 4.997 0.552 2.269) 5.516 6.871 ( 0.066 -1.678 -0.201) 1.691 6.984 ( 0.635 -2.232 3.433) 4.144 7.035 ( -5.511 -3.544 0.480) 6.570 7.099 ( -4.765 -2.582 -1.014) 5.513 7.128 ( 0.408 -0.988 2.614) 2.824 7.145 ( 0.801 -1.368 0.577) 1.687 7.170 ( 0.679 1.477 0.225) 1.642 7.301 ( -0.894 2.354 0.070) 2.519 7.423 ( -6.052 0.109 -0.341) 6.062 7.541 ( -0.716 -3.890 -1.834) 4.360 7.582 ( -1.524 -2.087 -1.267) 2.878 8.250 ( 2.319 1.905 0.720) 3.086 8.379 ( -2.460 5.173 -0.136) 5.730 8.650 ( 4.169 -2.319 0.114) 4.772 8.733 ( 1.410 0.676 -0.899) 1.803 9.054 ( 0.482 -0.879 0.847) 1.313 9.163 ( -4.299 -1.719 -0.913) 4.719 9.574 ( -0.632 -5.999 -3.776) 7.116 9.764 ( -2.243 -3.144 2.777) 4.757 9.853 ( -1.638 0.055 0.187) 1.649 9.906 ( -3.152 2.761 0.210) 4.195 10.081 ( 1.546 -1.975 -0.511) 2.560 10.161 ( 0.867 1.876 1.641) 2.639 10.309 ( 3.681 1.637 -0.237) 4.036 10.388 ( -0.001 1.429 -1.331) 1.953 10.463 ( 1.922 0.338 -3.052) 3.623 10.592 ( 1.831 4.301 2.306) 5.212 11.972 ( 0.720 0.301 0.670) 1.029 12.022 ( -1.235 -0.112 0.136) 1.248 12.071 ( -0.029 -0.509 0.226) 0.558 12.081 ( -0.093 -0.042 -0.048) 0.113 13.867 ( 0.278 -0.527 3.474) 3.525 14.007 ( -4.125 1.514 1.216) 4.559 14.248 ( 0.681 -5.264 -0.911) 5.386 14.433 ( -2.880 -1.118 2.371) 3.894 15.810 ( 0.957 -2.602 -0.207) 2.780 15.925 ( -2.913 -3.036 0.931) 4.309 16.258 ( 1.760 3.218 -2.793) 4.610 16.278 ( 0.926 3.535 -3.350) 4.957 17.905 ( 0.808 -0.095 0.250) 0.851 17.952 ( 0.156 -0.700 0.877) 1.133 18.022 ( 1.030 0.878 -1.523) 2.037 18.186 ( -5.233 -2.247 0.503) 5.717======================= Grid point 59 (17/40) =======================q-point: (-0.50 0.17 0.17)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 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 1.65e-04 1.65e-04 1.65e-04 1.65e-04 5.98e-04 5.98e-04 5.98e-04 5.98e-04 5.98e-04 5.98e-04 Number of triplets: 72Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 1.635 ( -0.000 6.527 6.934) 9.523 1.636 ( 0.000 5.893 6.991) 9.143 1.783 ( -0.000 1.715 -7.332) 7.530 1.894 ( 0.000 5.706 -2.971) 6.433 2.126 ( 0.000 -2.813 -8.939) 9.371 2.231 ( 0.000 2.190 -8.852) 9.119 2.285 ( -0.000 0.335 5.974) 5.983 2.293 ( 0.000 0.642 3.594) 3.651 2.377 ( 0.000 -2.151 -0.209) 2.161 2.478 ( -0.000 -2.341 6.558) 6.964 2.519 ( 0.000 -6.477 -3.305) 7.272 2.607 ( 0.000 0.967 0.524) 1.100 2.739 ( 0.000 -4.658 1.132) 4.794 2.764 ( 0.000 -1.280 -2.505) 2.814 2.801 ( 0.000 3.454 -0.152) 3.458 2.895 ( 0.000 3.355 6.543) 7.353 2.997 ( 0.000 -0.906 2.408) 2.573 3.002 ( -0.000 1.440 -1.373) 1.989 3.094 ( -0.000 -1.181 3.086) 3.304 3.105 ( 0.000 1.636 1.015) 1.925 3.229 ( 0.000 1.252 1.019) 1.615 3.249 ( -0.000 1.873 -0.272) 1.892 3.454 ( -0.000 2.005 1.385) 2.437 3.492 ( 0.000 3.949 3.533) 5.298 3.686 ( -0.000 0.446 -2.753) 2.789 3.718 ( 0.000 0.945 -0.125) 0.953 3.817 ( 0.000 -2.998 -0.017) 2.998 3.908 ( 0.000 -1.388 0.937) 1.675 4.014 ( -0.000 -0.840 -3.094) 3.206 4.015 ( 0.000 1.853 -1.000) 2.106 5.625 ( 0.000 -1.958 -4.322) 4.745 5.729 ( 0.000 2.357 0.043) 2.358 5.871 ( 0.000 -1.329 0.018) 1.329 5.879 ( -0.000 -1.015 1.068) 1.473 6.751 ( 0.000 -2.295 -2.128) 3.130 6.854 ( 0.000 0.772 2.710) 2.817 6.975 ( 0.000 -3.801 -0.213) 3.807 6.980 ( 0.000 -5.771 -0.053) 5.771 7.055 ( 0.000 -1.746 1.207) 2.123 7.064 ( 0.000 -4.093 1.399) 4.326 7.199 ( -0.000 2.466 -0.982) 2.654 7.223 ( 0.000 0.427 1.200) 1.274 7.298 ( 0.000 1.939 0.917) 2.145 7.306 ( -0.000 4.304 0.435) 4.326 7.534 ( 0.000 -3.379 -2.413) 4.152 7.562 ( 0.000 -2.532 -0.815) 2.660 8.313 ( 0.000 4.167 0.423) 4.189 8.313 ( -0.000 4.299 0.455) 4.323 8.719 ( 0.000 -1.525 -0.595) 1.637 8.734 ( 0.000 -1.075 -0.110) 1.081 9.076 ( 0.000 -1.483 -0.004) 1.483 9.094 ( -0.000 -1.168 0.408) 1.238 9.567 ( 0.000 -7.103 -4.670) 8.500 9.738 ( 0.000 -3.167 3.618) 4.808 9.839 ( -0.000 0.121 0.260) 0.287 9.863 ( 0.000 2.697 0.683) 2.782 10.099 ( 0.000 -1.794 -1.206) 2.162 10.171 ( 0.000 1.981 2.171) 2.939 10.359 ( 0.000 1.229 -0.798) 1.465 10.380 ( -0.000 1.209 -0.275) 1.240 10.485 ( 0.000 0.556 -3.359) 3.405 10.612 ( 0.000 4.717 2.809) 5.490 11.990 ( 0.000 0.104 0.273) 0.293 11.998 ( -0.000 0.295 0.667) 0.729 12.071 ( 0.000 -0.601 -0.261) 0.655 12.080 ( 0.000 -0.044 0.214) 0.218 13.888 ( 0.000 0.013 0.810) 0.810 13.942 ( 0.000 1.608 2.877) 3.296 14.263 ( 0.000 -6.059 -3.088) 6.801 14.395 ( 0.000 -0.569 3.671) 3.714 15.830 ( 0.000 -3.906 -0.717) 3.971 15.883 ( -0.000 -2.323 1.901) 3.002 16.281 ( -0.000 3.646 -2.658) 4.511 16.283 ( 0.000 3.524 -2.459) 4.297 17.923 ( 0.000 -0.259 -0.416) 0.490 17.943 ( 0.000 -0.003 0.106) 0.106 18.058 ( 0.000 -1.225 -0.771) 1.447 18.103 ( -0.000 -0.017 0.881) 0.881======================= Grid point 65 (18/40) =======================q-point: ( 0.33 0.33 0.17)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 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 1.65e-04 1.65e-04 1.65e-04 1.65e-04 5.98e-04 5.98e-04 5.98e-04 5.98e-04 5.98e-04 5.98e-04 Number of triplets: 63Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 1.554 ( 10.967 10.967 12.167) 19.713 1.599 ( 14.092 14.092 -8.047) 21.492 1.925 ( 0.030 0.030 -1.827) 1.827 2.043 ( -2.093 -2.093 2.524) 3.890 2.183 ( -3.214 -3.214 -0.923) 4.638 2.227 ( -2.420 -2.420 -14.690) 15.083 2.269 ( 3.937 3.937 5.950) 8.148 2.300 ( -3.093 -3.093 2.032) 4.822 2.346 ( -1.551 -1.551 -0.775) 2.326 2.403 ( -1.900 -1.900 -1.883) 3.281 2.535 ( 0.295 0.295 6.836) 6.849 2.608 ( -0.559 -0.559 -3.153) 3.250 2.657 ( 3.004 3.004 3.165) 5.297 2.721 ( -0.630 -0.630 2.595) 2.743 2.740 ( 0.969 0.969 4.208) 4.426 2.939 ( 0.347 0.347 3.757) 3.789 2.970 ( -3.283 -3.283 1.703) 4.945 3.034 ( 0.377 0.377 -1.144) 1.262 3.105 ( 1.471 1.471 -2.164) 3.002 3.164 ( 2.279 2.279 2.756) 4.241 3.222 ( 2.565 2.565 1.859) 4.076 3.277 ( 1.473 1.473 0.386) 2.118 3.498 ( 3.181 3.181 -0.860) 4.581 3.562 ( 1.754 1.754 0.836) 2.617 3.667 ( -0.340 -0.340 -1.852) 1.913 3.726 ( -0.091 -0.091 1.650) 1.655 3.833 ( -2.298 -2.298 -0.078) 3.250 3.870 ( -1.568 -1.568 -1.247) 2.544 3.984 ( -1.103 -1.103 -3.772) 4.082 4.052 ( 1.071 1.071 -0.493) 1.593 5.609 ( -1.281 -1.281 -5.310) 5.611 5.782 ( 0.126 0.126 2.396) 2.403 5.808 ( 0.614 0.614 -0.430) 0.970 5.880 ( -1.435 -1.435 0.043) 2.029 6.688 ( 2.182 2.182 -1.167) 3.299 6.835 ( -1.386 -1.386 -0.725) 2.090 6.927 ( -2.913 -2.913 -0.002) 4.119 6.954 ( -3.555 -3.555 1.679) 5.300 7.017 ( -3.547 -3.547 2.083) 5.432 7.040 ( -3.777 -3.777 1.634) 5.586 7.185 ( 2.534 2.534 1.402) 3.848 7.230 ( 2.739 2.739 -1.127) 4.034 7.333 ( 0.461 0.461 -0.164) 0.673 7.419 ( -2.120 -2.120 -0.290) 3.011 7.471 ( -0.616 -0.616 -0.608) 1.063 7.532 ( -2.132 -2.132 -0.257) 3.027 8.324 ( 4.635 4.635 1.006) 6.632 8.477 ( 1.796 1.796 0.148) 2.544 8.614 ( 0.549 0.549 1.187) 1.418 8.733 ( -0.952 -0.952 -0.306) 1.380 9.038 ( -0.390 -0.390 0.158) 0.573 9.105 ( -3.173 -3.173 -1.121) 4.625 9.478 ( -2.823 -2.823 -5.309) 6.642 9.702 ( -2.161 -2.161 4.770) 5.665 9.833 ( -1.136 -1.136 1.178) 1.993 9.895 ( -2.926 -2.926 2.394) 4.780 10.076 ( 1.110 1.110 -3.231) 3.592 10.199 ( 1.394 1.394 2.427) 3.127 10.359 ( 2.471 2.471 -0.552) 3.538 10.408 ( 0.358 0.358 -1.088) 1.200 10.494 ( 1.755 1.755 -4.953) 5.540 10.669 ( 2.553 2.553 3.333) 4.914 11.982 ( 0.640 0.640 0.433) 1.004 12.016 ( -0.530 -0.530 -0.061) 0.752 12.060 ( -0.441 -0.441 0.014) 0.623 12.080 ( -0.060 -0.060 0.428) 0.436 13.877 ( 1.483 1.483 0.923) 2.291 14.017 ( -1.328 -1.328 0.529) 1.952 14.146 ( -3.063 -3.063 -2.910) 5.218 14.390 ( -2.350 -2.350 5.548) 6.467 15.771 ( -0.951 -0.951 -1.426) 1.960 15.862 ( -2.353 -2.353 1.298) 3.572 16.320 ( 2.203 2.203 -1.773) 3.585 16.337 ( 1.617 1.617 -2.443) 3.346 17.911 ( 0.709 0.709 0.073) 1.005 17.945 ( -0.181 -0.181 1.261) 1.287 18.033 ( 0.253 0.253 -1.917) 1.950 18.128 ( -2.735 -2.735 0.450) 3.894======================= Grid point 66 (19/40) =======================q-point: (-0.50 0.33 0.17)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 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 1.65e-04 1.65e-04 1.65e-04 1.65e-04 5.98e-04 5.98e-04 5.98e-04 5.98e-04 5.98e-04 5.98e-04 Number of triplets: 72Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 1.771 ( -0.000 6.053 4.347) 7.452 1.797 ( 0.000 7.890 2.844) 8.387 1.874 ( 0.000 6.439 -10.421) 12.250 1.981 ( 0.000 -0.396 0.649) 0.760 2.098 ( -0.000 2.639 -8.146) 8.563 2.201 ( 0.000 -4.006 -6.838) 7.925 2.242 ( 0.000 -5.329 0.579) 5.361 2.300 ( 0.000 -6.456 -1.978) 6.752 2.319 ( -0.000 -0.484 7.311) 7.327 2.414 ( 0.000 -0.198 -5.896) 5.899 2.506 ( 0.000 5.351 6.632) 8.522 2.630 ( 0.000 0.102 -1.793) 1.796 2.689 ( 0.000 0.545 1.521) 1.616 2.724 ( 0.000 -0.877 0.784) 1.177 2.844 ( -0.000 -1.620 5.444) 5.680 2.863 ( 0.000 -3.126 7.649) 8.263 2.949 ( 0.000 -3.999 7.784) 8.751 3.032 ( 0.000 -0.081 0.740) 0.744 3.115 ( 0.000 4.895 -2.289) 5.404 3.199 ( 0.000 5.274 3.181) 6.159 3.264 ( 0.000 1.632 0.294) 1.659 3.287 ( 0.000 0.680 -0.326) 0.754 3.516 ( 0.000 3.842 -2.246) 4.450 3.587 ( 0.000 4.265 1.348) 4.473 3.697 ( -0.000 -1.048 -1.188) 1.584 3.735 ( 0.000 0.820 0.836) 1.171 3.769 ( 0.000 -0.310 -1.766) 1.793 3.850 ( 0.000 -3.345 0.710) 3.419 3.976 ( 0.000 -2.337 -4.481) 5.054 4.064 ( 0.000 1.966 0.753) 2.105 5.594 ( 0.000 -0.904 -5.445) 5.519 5.773 ( 0.000 1.785 1.937) 2.634 5.838 ( 0.000 -1.424 -0.711) 1.592 5.849 ( -0.000 -1.610 1.111) 1.956 6.729 ( 0.000 0.497 -3.737) 3.770 6.816 ( 0.000 -3.817 -2.314) 4.464 6.881 ( 0.000 -4.808 -2.217) 5.295 6.911 ( 0.000 -0.022 4.132) 4.132 6.972 ( 0.000 -3.578 3.477) 4.989 7.000 ( 0.000 -3.000 2.983) 4.231 7.227 ( 0.000 0.321 -0.873) 0.930 7.258 ( -0.000 2.657 -0.156) 2.661 7.341 ( 0.000 1.543 -0.666) 1.681 7.368 ( 0.000 0.106 -0.081) 0.133 7.487 ( -0.000 0.135 -0.078) 0.155 7.501 ( 0.000 -2.528 0.571) 2.592 8.427 ( 0.000 5.859 0.795) 5.913 8.431 ( -0.000 5.922 0.917) 5.993 8.672 ( 0.000 -2.846 0.291) 2.861 8.692 ( 0.000 -2.732 1.091) 2.942 9.044 ( 0.000 -1.365 -0.741) 1.553 9.055 ( -0.000 -2.112 -0.399) 2.149 9.449 ( 0.000 -3.634 -6.079) 7.082 9.678 ( 0.000 -1.967 5.338) 5.689 9.824 ( -0.000 -1.119 1.162) 1.613 9.849 ( 0.000 -2.790 2.370) 3.661 10.091 ( 0.000 0.739 -3.398) 3.477 10.215 ( 0.000 1.760 2.718) 3.238 10.396 ( 0.000 1.668 -0.825) 1.861 10.405 ( -0.000 0.941 -0.525) 1.078 10.516 ( 0.000 1.628 -5.391) 5.632 10.697 ( 0.000 2.858 3.603) 4.599 11.996 ( 0.000 0.439 0.040) 0.440 12.002 ( -0.000 0.119 0.331) 0.352 12.055 ( 0.000 -0.802 -0.450) 0.919 12.079 ( 0.000 -0.024 0.815) 0.815 13.914 ( 0.000 2.427 -1.290) 2.749 13.972 ( 0.000 1.049 1.576) 1.893 14.123 ( 0.000 -6.495 -4.230) 7.751 14.359 ( 0.000 -2.085 7.157) 7.455 15.763 ( 0.000 -2.105 -1.922) 2.851 15.835 ( 0.000 -1.727 1.658) 2.395 16.349 ( -0.453 2.210 -1.759) 2.860 16.349 ( 0.453 2.209 -1.758) 2.859 17.927 ( 0.000 0.501 0.111) 0.513 17.938 ( -0.000 -0.303 0.548) 0.626 18.039 ( 0.000 -0.559 -1.578) 1.674 18.090 ( 0.000 -0.982 0.674) 1.191======================= Grid point 76 (20/40) =======================q-point: (-0.50 -0.50 0.17)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 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 1.65e-04 1.65e-04 1.65e-04 1.65e-04 5.98e-04 5.98e-04 5.98e-04 5.98e-04 5.98e-04 5.98e-04 Number of triplets: 30Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 1.857 ( 0.000 0.000 0.859) 0.859 1.917 ( 0.000 0.000 -6.352) 6.352 1.968 ( 0.000 0.000 6.626) 6.626 2.008 ( 0.000 0.000 -14.745) 14.745 2.086 ( 0.000 0.000 0.665) 0.665 2.086 ( 0.000 0.000 0.665) 0.665 2.204 ( 0.000 0.000 -6.900) 6.900 2.204 ( 0.000 0.000 -6.900) 6.900 2.305 ( 0.000 0.000 8.254) 8.254 2.428 ( 0.000 0.000 -6.345) 6.345 2.585 ( 0.000 0.000 5.781) 5.781 2.639 ( 0.000 0.000 -6.724) 6.724 2.704 ( 0.000 0.000 1.144) 1.144 2.704 ( 0.000 0.000 1.144) 1.144 2.837 ( 0.000 0.000 9.471) 9.471 2.837 ( 0.000 0.000 9.471) 9.471 2.858 ( 0.000 0.000 13.754) 13.754 3.014 ( 0.000 0.000 4.685) 4.685 3.215 ( 0.000 0.000 -2.738) 2.738 3.270 ( 0.000 0.000 -1.282) 1.282 3.270 ( 0.000 0.000 -1.282) 1.282 3.281 ( -0.000 -0.000 3.212) 3.212 3.596 ( -0.000 -0.000 -4.552) 4.552 3.640 ( 0.000 0.000 -1.227) 1.227 3.640 ( 0.000 0.000 -1.227) 1.227 3.764 ( 0.000 0.000 3.227) 3.227 3.787 ( 0.000 0.000 -0.274) 0.274 3.787 ( 0.000 0.000 -0.274) 0.274 3.940 ( 0.000 0.000 -5.658) 5.658 4.086 ( 0.000 0.000 1.699) 1.699 5.585 ( 0.000 0.000 -5.665) 5.665 5.803 ( 0.000 0.000 4.832) 4.832 5.821 ( -0.000 -0.000 -1.086) 1.086 5.821 ( 0.000 0.000 -1.086) 1.086 6.767 ( 0.000 0.000 -3.682) 3.682 6.767 ( 0.000 0.000 -3.682) 3.682 6.792 ( -0.000 -0.000 -4.069) 4.069 6.932 ( 0.000 0.000 4.833) 4.833 6.932 ( 0.000 0.000 4.833) 4.833 6.947 ( 0.000 0.000 3.745) 3.745 7.233 ( 0.000 0.000 -2.239) 2.239 7.295 ( 0.000 0.000 0.034) 0.034 7.352 ( -0.000 -0.000 -0.765) 0.765 7.352 ( 0.000 0.000 -0.765) 0.765 7.473 ( 0.000 0.000 0.853) 0.853 7.503 ( 0.000 0.000 1.697) 1.697 8.520 ( 0.000 0.000 0.575) 0.575 8.520 ( 0.000 0.000 0.575) 0.575 8.616 ( 0.000 0.000 1.186) 1.186 8.642 ( 0.000 0.000 2.158) 2.158 9.027 ( 0.000 0.000 -0.842) 0.842 9.027 ( 0.000 0.000 -0.842) 0.842 9.410 ( 0.000 0.000 -6.688) 6.688 9.658 ( 0.000 0.000 5.835) 5.835 9.808 ( 0.000 0.000 1.672) 1.672 9.808 ( 0.000 0.000 1.672) 1.672 10.102 ( 0.000 0.000 -3.464) 3.464 10.236 ( 0.000 0.000 2.915) 2.915 10.416 ( 0.000 0.000 -0.610) 0.610 10.416 ( 0.000 0.000 -0.610) 0.610 10.536 ( 0.000 0.000 -5.896) 5.896 10.729 ( 0.000 0.000 3.776) 3.776 12.003 ( 0.000 0.000 0.090) 0.090 12.003 ( 0.000 0.000 0.090) 0.090 12.043 ( 0.000 0.000 -0.670) 0.670 12.079 ( 0.000 0.000 1.156) 1.156 13.984 ( 0.000 0.000 0.572) 0.572 13.984 ( 0.000 0.000 0.572) 0.572 14.006 ( -0.000 -0.000 -7.171) 7.171 14.332 ( 0.000 0.000 8.718) 8.718 15.741 ( 0.000 0.000 -2.209) 2.209 15.815 ( 0.000 0.000 1.548) 1.548 16.372 ( 0.000 0.000 -1.470) 1.470 16.372 ( 0.000 0.000 -1.470) 1.470 17.935 ( 0.000 0.000 0.339) 0.339 17.935 ( 0.000 0.000 0.339) 0.339 18.033 ( 0.000 0.000 -1.484) 1.484 18.076 ( 0.000 0.000 0.529) 0.529======================= Grid point 98 (21/40) =======================q-point: ( 0.00 0.00 0.33)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 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 1.65e-04 1.65e-04 1.65e-04 1.65e-04 5.98e-04 5.98e-04 5.98e-04 5.98e-04 5.98e-04 5.98e-04 Number of triplets: 40Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 1.250 ( 0.000 0.000 29.974) 29.974 1.250 ( 0.000 0.000 29.974) 29.974 1.575 ( 0.000 0.000 39.648) 39.648 2.007 ( 0.000 0.000 -5.879) 5.879 2.007 ( 0.000 0.000 -5.879) 5.879 2.240 ( 0.000 0.000 -7.097) 7.097 2.240 ( 0.000 0.000 -7.097) 7.097 2.322 ( 0.000 0.000 11.693) 11.693 2.575 ( 0.000 0.000 12.742) 12.742 2.596 ( 0.000 0.000 -3.051) 3.051 2.711 ( 0.000 0.000 -13.538) 13.538 2.718 ( 0.000 0.000 2.504) 2.504 2.718 ( 0.000 0.000 2.504) 2.504 2.861 ( 0.000 0.000 -3.203) 3.203 2.861 ( 0.000 0.000 -3.203) 3.203 2.919 ( 0.000 0.000 -0.138) 0.138 2.919 ( 0.000 0.000 -0.138) 0.138 2.923 ( 0.000 0.000 -7.285) 7.285 2.945 ( 0.000 0.000 4.058) 4.058 3.011 ( 0.000 0.000 2.334) 2.334 3.011 ( 0.000 0.000 2.334) 2.334 3.097 ( 0.000 0.000 -3.877) 3.877 3.249 ( 0.000 0.000 -3.269) 3.269 3.386 ( 0.000 0.000 -13.623) 13.623 3.608 ( 0.000 0.000 2.252) 2.252 3.807 ( 0.000 0.000 -7.303) 7.303 3.857 ( 0.000 0.000 0.381) 0.381 3.857 ( 0.000 0.000 0.381) 0.381 3.985 ( 0.000 0.000 -4.162) 4.162 3.985 ( 0.000 0.000 -4.162) 4.162 5.759 ( 0.000 0.000 -0.259) 0.259 5.759 ( 0.000 0.000 -0.259) 0.259 5.789 ( 0.000 0.000 -0.528) 0.528 5.818 ( 0.000 0.000 -2.695) 2.695 6.697 ( 0.000 0.000 9.051) 9.051 6.867 ( 0.000 0.000 -1.542) 1.542 7.043 ( 0.000 0.000 4.400) 4.400 7.202 ( 0.000 0.000 9.011) 9.011 7.260 ( 0.000 0.000 0.298) 0.298 7.260 ( 0.000 0.000 0.298) 0.298 7.313 ( 0.000 0.000 -7.546) 7.546 7.319 ( 0.000 0.000 -0.314) 0.314 7.319 ( 0.000 0.000 -0.314) 0.314 7.519 ( 0.000 0.000 -6.769) 6.769 7.628 ( 0.000 0.000 -0.069) 0.069 7.628 ( 0.000 0.000 -0.069) 0.069 8.272 ( 0.000 0.000 1.922) 1.922 8.375 ( 0.000 0.000 -3.332) 3.332 8.543 ( 0.000 0.000 0.228) 0.228 8.543 ( 0.000 0.000 0.228) 0.228 9.139 ( 0.000 0.000 3.892) 3.892 9.279 ( 0.000 0.000 -3.108) 3.108 9.625 ( 0.000 0.000 -1.251) 1.251 9.625 ( 0.000 0.000 -1.251) 1.251 9.999 ( 0.000 0.000 0.653) 0.653 9.999 ( 0.000 0.000 0.653) 0.653 10.063 ( 0.000 0.000 0.378) 0.378 10.069 ( 0.000 0.000 0.145) 0.145 10.176 ( 0.000 0.000 4.275) 4.275 10.334 ( 0.000 0.000 -3.588) 3.588 10.379 ( 0.000 0.000 0.137) 0.137 10.379 ( 0.000 0.000 0.137) 0.137 11.981 ( 0.000 0.000 1.566) 1.566 12.041 ( 0.000 0.000 -1.384) 1.384 12.092 ( 0.000 0.000 0.642) 0.642 12.092 ( 0.000 0.000 0.642) 0.642 14.108 ( 0.000 0.000 0.678) 0.678 14.108 ( 0.000 0.000 0.678) 0.678 14.535 ( 0.000 0.000 0.110) 0.110 14.536 ( 0.000 0.000 0.084) 0.084 15.817 ( 0.000 0.000 -0.044) 0.044 15.817 ( 0.000 0.000 -0.044) 0.044 16.078 ( 0.000 0.000 1.407) 1.407 16.161 ( 0.000 0.000 -2.753) 2.753 17.913 ( 0.000 0.000 -0.480) 0.480 17.913 ( 0.000 0.000 -0.480) 0.480 18.052 ( 0.000 0.000 8.674) 8.674 18.395 ( 0.000 0.000 -8.249) 8.249======================= Grid point 99 (22/40) =======================q-point: ( 0.17 0.00 0.33)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 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 1.65e-04 1.65e-04 1.65e-04 1.65e-04 5.98e-04 5.98e-04 5.98e-04 5.98e-04 5.98e-04 5.98e-04 Number of triplets: 72Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 1.196 ( 0.466 0.000 27.803) 27.807 1.338 ( 7.605 0.000 26.325) 27.401 1.885 ( 19.943 0.000 28.353) 34.664 2.014 ( 0.055 0.000 -2.726) 2.726 2.025 ( 0.408 0.000 -10.420) 10.428 2.196 ( -4.279 0.000 2.051) 4.745 2.207 ( -1.973 0.000 -5.446) 5.792 2.297 ( -0.383 0.000 -0.980) 1.052 2.503 ( -8.886 0.000 -3.884) 9.698 2.546 ( -1.866 0.000 8.097) 8.310 2.653 ( -2.497 0.000 -2.475) 3.516 2.759 ( 0.821 0.000 3.637) 3.729 2.766 ( 0.564 0.000 -3.195) 3.245 2.820 ( -3.649 0.000 -3.371) 4.968 2.841 ( 0.333 0.000 -0.816) 0.881 2.889 ( -1.002 0.000 -1.422) 1.740 2.928 ( 1.988 0.000 -0.677) 2.100 2.939 ( 0.473 0.000 -1.662) 1.728 2.983 ( 1.523 0.000 -3.855) 4.145 2.990 ( 2.337 0.000 2.464) 3.396 3.078 ( 5.330 0.000 3.645) 6.457 3.178 ( 4.223 0.000 -1.617) 4.522 3.270 ( 2.465 0.000 -1.728) 3.011 3.471 ( 6.118 0.000 -10.384) 12.052 3.599 ( -0.426 0.000 1.995) 2.040 3.777 ( -0.966 0.000 -5.124) 5.214 3.867 ( 0.657 0.000 -0.125) 0.669 3.876 ( 0.156 0.000 -1.083) 1.094 3.970 ( -1.191 0.000 -2.906) 3.141 3.996 ( 0.636 0.000 -3.453) 3.511 5.702 ( -3.349 0.000 -0.974) 3.488 5.717 ( -2.537 0.000 -1.657) 3.030 5.827 ( 2.151 0.000 0.769) 2.284 5.864 ( 2.362 0.000 -1.619) 2.864 6.704 ( 0.793 0.000 7.962) 8.001 6.868 ( 0.071 0.000 -1.721) 1.722 7.049 ( 0.562 0.000 2.865) 2.920 7.167 ( -6.801 0.000 1.401) 6.943 7.194 ( -0.635 0.000 7.140) 7.169 7.233 ( -2.320 0.000 0.906) 2.490 7.246 ( -4.302 0.000 -0.937) 4.403 7.288 ( -2.981 0.000 -1.927) 3.550 7.289 ( -2.496 0.000 0.084) 2.497 7.489 ( -2.028 0.000 -5.538) 5.897 7.596 ( -2.652 0.000 -0.522) 2.703 7.607 ( -1.734 0.000 -0.646) 1.850 8.261 ( -0.628 0.000 1.668) 1.782 8.334 ( -2.312 0.000 -1.924) 3.008 8.592 ( 3.854 0.000 0.234) 3.861 8.611 ( 4.402 0.000 -1.220) 4.568 9.113 ( -1.366 0.000 3.379) 3.645 9.236 ( -3.307 0.000 -2.700) 4.269 9.642 ( 1.166 0.000 -0.918) 1.484 9.684 ( 2.650 0.000 -3.766) 4.605 9.944 ( -3.863 0.000 0.927) 3.973 9.951 ( -3.567 0.000 0.733) 3.641 10.098 ( 1.967 0.000 0.609) 2.059 10.100 ( 2.072 0.000 0.084) 2.074 10.213 ( 3.655 0.000 2.482) 4.417 10.327 ( 0.438 0.000 -2.559) 2.596 10.432 ( 3.331 0.000 -0.035) 3.331 10.438 ( 4.063 0.000 -0.382) 4.081 11.982 ( 0.101 0.000 1.495) 1.498 12.037 ( -0.367 0.000 -1.148) 1.205 12.087 ( -0.457 0.000 0.515) 0.688 12.089 ( -0.250 0.000 0.474) 0.536 14.057 ( -4.186 0.000 2.568) 4.911 14.077 ( -2.697 0.000 0.734) 2.795 14.426 ( -6.005 0.000 3.881) 7.150 14.496 ( -3.215 0.000 -0.714) 3.294 15.840 ( 1.885 0.000 1.077) 2.171 15.928 ( 6.002 0.000 -4.569) 7.543 16.077 ( 0.475 0.000 1.078) 1.178 16.164 ( 0.261 0.000 -2.971) 2.983 17.913 ( 0.074 0.000 -0.183) 0.197 17.925 ( 0.746 0.000 -1.269) 1.472 18.047 ( -0.347 0.000 7.154) 7.163 18.322 ( -5.661 0.000 -5.683) 8.022======================= Grid point 100 (23/40) =======================q-point: ( 0.33 0.00 0.33)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 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 1.65e-04 1.65e-04 1.65e-04 1.65e-04 5.98e-04 5.98e-04 5.98e-04 5.98e-04 5.98e-04 5.98e-04 Number of triplets: 80Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 1.350 ( 13.323 0.000 12.706) 18.410 1.544 ( 10.622 0.000 18.949) 21.723 1.938 ( -6.017 0.000 6.036) 8.523 1.973 ( -5.536 0.000 -16.504) 17.408 2.084 ( -3.526 0.000 -0.018) 3.526 2.148 ( -7.542 0.000 -1.873) 7.771 2.242 ( 4.724 0.000 -1.063) 4.842 2.294 ( -4.913 0.000 -3.371) 5.958 2.360 ( 9.493 0.000 9.104) 13.153 2.527 ( 0.564 0.000 1.508) 1.610 2.588 ( -3.414 0.000 -2.619) 4.303 2.717 ( -4.159 0.000 3.616) 5.511 2.764 ( 0.721 0.000 2.384) 2.491 2.786 ( -0.011 0.000 -3.756) 3.756 2.835 ( -1.127 0.000 0.215) 1.148 2.845 ( -2.241 0.000 1.172) 2.529 2.979 ( 2.135 0.000 -1.799) 2.792 2.980 ( 1.920 0.000 0.174) 1.928 3.049 ( 3.430 0.000 -4.823) 5.919 3.067 ( 3.825 0.000 -0.289) 3.835 3.176 ( 3.135 0.000 1.569) 3.505 3.238 ( 1.003 0.000 0.297) 1.046 3.384 ( 7.990 0.000 5.912) 9.939 3.574 ( 2.435 0.000 -1.897) 3.087 3.610 ( 1.866 0.000 1.753) 2.560 3.778 ( -1.116 0.000 0.125) 1.123 3.851 ( -0.864 0.000 -4.953) 5.028 3.875 ( -0.028 0.000 -1.065) 1.066 3.950 ( -0.223 0.000 -0.858) 0.887 3.998 ( -0.567 0.000 -2.477) 2.541 5.644 ( -1.745 0.000 -1.382) 2.226 5.664 ( -2.192 0.000 -2.310) 3.184 5.871 ( 1.838 0.000 1.133) 2.159 5.900 ( 0.868 0.000 -0.571) 1.040 6.743 ( 3.009 0.000 4.891) 5.743 6.867 ( -0.384 0.000 -1.939) 1.977 7.063 ( 0.201 0.000 0.244) 0.317 7.073 ( -1.952 0.000 2.032) 2.818 7.131 ( -4.699 0.000 0.826) 4.772 7.150 ( -2.881 0.000 0.261) 2.893 7.200 ( -1.704 0.000 0.484) 1.772 7.223 ( -3.152 0.000 -1.565) 3.519 7.242 ( 0.212 0.000 5.351) 5.355 7.418 ( -4.677 0.000 -1.353) 4.869 7.544 ( -1.553 0.000 -2.693) 3.109 7.564 ( -1.978 0.000 -1.978) 2.798 8.256 ( 0.192 0.000 1.115) 1.131 8.294 ( -1.473 0.000 -0.857) 1.704 8.678 ( 3.533 0.000 -0.158) 3.536 8.694 ( 2.873 0.000 -1.230) 3.125 9.099 ( 0.050 0.000 2.038) 2.039 9.163 ( -3.020 0.000 -1.144) 3.230 9.665 ( 0.955 0.000 -1.133) 1.482 9.702 ( -0.410 0.000 -3.271) 3.297 9.863 ( -3.063 0.000 0.972) 3.214 9.871 ( -3.236 0.000 0.668) 3.304 10.138 ( 1.590 0.000 1.242) 2.018 10.142 ( 1.539 0.000 0.577) 1.644 10.298 ( 3.430 0.000 0.285) 3.442 10.346 ( 0.847 0.000 -1.651) 1.855 10.495 ( 2.216 0.000 0.467) 2.265 10.508 ( 1.972 0.000 -0.145) 1.977 11.988 ( 0.532 0.000 1.250) 1.358 12.025 ( -0.796 0.000 -0.277) 0.842 12.077 ( -0.317 0.000 0.035) 0.318 12.082 ( -0.371 0.000 0.068) 0.378 13.975 ( -2.535 0.000 3.931) 4.678 14.009 ( -3.118 0.000 1.250) 3.359 14.352 ( -1.111 0.000 2.026) 2.311 14.419 ( -3.448 0.000 -1.317) 3.690 15.887 ( 2.233 0.000 2.391) 3.271 15.973 ( -0.981 0.000 -0.424) 1.069 16.121 ( 2.617 0.000 -3.298) 4.210 16.168 ( 0.017 0.000 -3.438) 3.438 17.918 ( 0.323 0.000 0.239) 0.402 17.933 ( -0.039 0.000 -1.254) 1.255 18.049 ( 0.876 0.000 3.601) 3.706 18.193 ( -5.634 0.000 -2.636) 6.221======================= Grid point 101 (24/40) =======================q-point: (-0.50 0.00 0.33)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 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 1.65e-04 1.65e-04 1.65e-04 1.65e-04 5.98e-04 5.98e-04 5.98e-04 5.98e-04 5.98e-04 5.98e-04 Number of triplets: 48Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 1.699 ( -14.146 0.000 -0.270) 14.149 1.699 ( 14.146 0.000 -0.270) 14.149 1.776 ( -6.322 0.000 9.679) 11.560 1.776 ( 6.322 0.000 9.679) 11.560 2.031 ( -0.006 0.000 -6.252) 6.252 2.031 ( 0.006 0.000 -6.252) 6.252 2.274 ( -0.010 0.000 -5.126) 5.126 2.274 ( 0.010 0.000 -5.126) 5.126 2.516 ( -2.325 0.000 -0.573) 2.395 2.516 ( 2.325 0.000 -0.573) 2.395 2.604 ( -2.808 0.000 6.004) 6.628 2.604 ( 2.808 0.000 6.004) 6.628 2.787 ( -0.153 0.000 -1.139) 1.150 2.787 ( 0.153 0.000 -1.139) 1.150 2.814 ( -0.001 0.000 1.759) 1.759 2.814 ( 0.001 0.000 1.759) 1.759 3.003 ( -0.005 0.000 -0.153) 0.153 3.003 ( 0.005 0.000 -0.153) 0.153 3.102 ( -0.124 0.000 -4.461) 4.463 3.102 ( 0.124 0.000 -4.461) 4.463 3.226 ( -0.677 0.000 1.612) 1.749 3.226 ( 0.677 0.000 1.612) 1.749 3.550 ( -5.000 0.000 7.948) 9.390 3.550 ( 5.000 0.000 7.948) 9.390 3.684 ( -3.806 0.000 0.933) 3.919 3.684 ( 3.806 0.000 0.933) 3.919 3.866 ( -0.340 0.000 -3.178) 3.197 3.866 ( 0.340 0.000 -3.178) 3.197 3.971 ( -0.670 0.000 -2.034) 2.141 3.971 ( 0.670 0.000 -2.034) 2.141 5.632 ( -0.047 0.000 -2.042) 2.043 5.632 ( 0.047 0.000 -2.042) 2.043 5.900 ( -0.363 0.000 0.541) 0.652 5.900 ( 0.363 0.000 0.541) 0.652 6.825 ( -1.333 0.000 0.636) 1.477 6.825 ( 1.333 0.000 0.636) 1.477 7.042 ( -0.091 0.000 0.481) 0.490 7.042 ( 0.091 0.000 0.481) 0.490 7.120 ( -0.540 0.000 -0.821) 0.983 7.120 ( 0.540 0.000 -0.821) 0.983 7.166 ( -0.232 0.000 0.386) 0.450 7.166 ( 0.232 0.000 0.386) 0.450 7.309 ( -4.128 0.000 2.974) 5.088 7.309 ( 4.128 0.000 2.974) 5.088 7.534 ( -0.099 0.000 -3.132) 3.134 7.534 ( 0.099 0.000 -3.132) 3.134 8.268 ( -0.905 0.000 0.241) 0.937 8.268 ( 0.905 0.000 0.241) 0.937 8.723 ( -0.142 0.000 -0.814) 0.826 8.723 ( 0.142 0.000 -0.814) 0.826 9.115 ( -1.251 0.000 0.698) 1.433 9.115 ( 1.251 0.000 0.698) 1.433 9.685 ( -0.052 0.000 -2.043) 2.043 9.685 ( 0.052 0.000 -2.043) 2.043 9.830 ( -0.043 0.000 0.724) 0.725 9.830 ( 0.043 0.000 0.724) 0.725 10.158 ( -0.004 0.000 1.232) 1.232 10.158 ( 0.004 0.000 1.232) 1.232 10.347 ( -0.684 0.000 -0.830) 1.075 10.347 ( 0.684 0.000 -0.830) 1.075 10.523 ( -0.013 0.000 0.433) 0.433 10.523 ( 0.013 0.000 0.433) 0.433 12.005 ( -0.711 0.000 0.710) 1.005 12.005 ( 0.711 0.000 0.710) 1.005 12.076 ( -0.049 0.000 -0.234) 0.239 12.076 ( 0.049 0.000 -0.234) 0.239 13.960 ( -0.280 0.000 2.592) 2.607 13.960 ( 0.280 0.000 2.592) 2.607 14.361 ( -0.245 0.000 -0.314) 0.399 14.361 ( 0.245 0.000 -0.314) 0.399 15.934 ( -0.727 0.000 2.040) 2.166 15.934 ( 0.727 0.000 2.040) 2.166 16.160 ( -0.557 0.000 -3.884) 3.924 16.160 ( 0.557 0.000 -3.884) 3.924 17.926 ( -0.157 0.000 -0.206) 0.259 17.926 ( 0.157 0.000 -0.206) 0.259 18.094 ( -2.462 0.000 0.080) 2.463 18.094 ( 2.462 0.000 0.080) 2.463======================= Grid point 106 (25/40) =======================q-point: ( 0.17 0.17 0.33)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 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 1.65e-04 1.65e-04 1.65e-04 1.65e-04 5.98e-04 5.98e-04 5.98e-04 5.98e-04 5.98e-04 5.98e-04 Number of triplets: 66Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 1.184 ( 3.532 3.532 21.165) 21.747 1.493 ( 8.212 8.212 23.980) 26.644 1.962 ( -2.086 -2.086 -10.314) 10.727 2.045 ( 10.101 10.101 15.929) 21.396 2.081 ( 1.679 1.679 0.540) 2.435 2.163 ( 0.433 0.433 2.795) 2.862 2.178 ( -1.400 -1.400 -0.265) 1.997 2.340 ( 2.422 2.422 -3.720) 5.056 2.448 ( -5.632 -5.632 -3.073) 8.537 2.510 ( -2.885 -2.885 3.435) 5.334 2.648 ( -1.763 -1.763 -0.498) 2.543 2.705 ( -2.900 -2.900 2.150) 4.631 2.755 ( -2.235 -2.235 1.200) 3.381 2.767 ( -1.291 -1.291 -0.497) 1.892 2.851 ( -2.839 -2.839 -2.314) 4.634 2.875 ( -0.022 -0.022 -4.693) 4.693 2.909 ( 1.257 1.257 2.114) 2.762 2.964 ( 2.940 2.940 0.543) 4.194 2.974 ( 2.361 2.361 -2.163) 3.978 3.072 ( 3.197 3.197 -0.169) 4.525 3.149 ( 3.749 3.749 -0.481) 5.323 3.188 ( 2.189 2.189 0.095) 3.097 3.328 ( 4.421 4.421 1.176) 6.361 3.520 ( 3.644 3.644 -8.021) 9.534 3.595 ( -0.078 -0.078 1.006) 1.012 3.773 ( 0.004 0.004 -5.304) 5.304 3.844 ( -0.883 -0.883 0.842) 1.506 3.892 ( -0.088 -0.088 -1.291) 1.297 3.962 ( -1.277 -1.277 -3.887) 4.286 3.998 ( 0.670 0.670 -1.403) 1.694 5.633 ( -3.232 -3.232 -2.355) 5.142 5.778 ( 0.657 0.657 0.039) 0.930 5.793 ( -0.055 -0.055 -0.422) 0.429 5.887 ( 1.125 1.125 -0.644) 1.717 6.694 ( -0.475 -0.475 5.690) 5.729 6.874 ( 0.308 0.308 0.100) 0.447 7.054 ( -0.046 -0.046 0.872) 0.875 7.124 ( -3.431 -3.431 1.631) 5.119 7.161 ( -3.606 -3.606 0.533) 5.127 7.184 ( -1.478 -1.478 3.648) 4.204 7.227 ( -3.310 -3.310 0.802) 4.750 7.239 ( -3.032 -3.032 1.536) 4.555 7.302 ( 0.947 0.947 0.132) 1.346 7.465 ( -1.866 -1.866 -5.080) 5.725 7.560 ( -2.905 -2.905 -0.510) 4.140 7.592 ( -1.424 -1.424 -0.818) 2.174 8.241 ( -0.217 -0.217 0.946) 0.995 8.383 ( 1.925 1.925 -0.692) 2.809 8.582 ( 1.343 1.343 -0.058) 1.901 8.663 ( 2.846 2.846 -0.889) 4.121 9.092 ( -1.289 -1.289 2.515) 3.107 9.210 ( -2.538 -2.538 -2.383) 4.308 9.561 ( -3.046 -3.046 -1.821) 4.677 9.776 ( 3.034 3.034 -2.437) 4.934 9.900 ( -2.283 -2.283 1.199) 3.444 9.977 ( -0.573 -0.573 1.275) 1.511 10.053 ( -0.699 -0.699 -0.685) 1.203 10.154 ( 2.216 2.216 0.815) 3.238 10.237 ( 2.554 2.554 1.754) 4.015 10.342 ( 0.859 0.859 -2.331) 2.628 10.383 ( 0.369 0.369 -1.258) 1.362 10.544 ( 4.765 4.765 0.518) 6.759 11.983 ( 0.110 0.110 1.376) 1.384 12.033 ( -0.396 -0.396 -0.960) 1.111 12.084 ( -0.225 -0.225 0.202) 0.376 12.086 ( -0.305 -0.305 0.593) 0.734 13.995 ( -3.634 -3.634 3.280) 6.097 14.085 ( -1.056 -1.056 0.596) 1.608 14.310 ( -5.942 -5.942 1.618) 8.557 14.518 ( -0.725 -0.725 1.446) 1.773 15.800 ( -0.821 -0.821 -0.204) 1.179 15.980 ( -0.249 -0.249 -0.930) 0.995 16.107 ( 4.182 4.182 -2.248) 6.328 16.192 ( 1.847 1.847 -2.504) 3.618 17.901 ( -0.263 -0.263 -0.187) 0.416 17.950 ( 1.210 1.210 -1.352) 2.180 18.035 ( -0.837 -0.837 5.908) 6.025 18.271 ( -4.190 -4.190 -4.258) 7.297======================= Grid point 107 (26/40) =======================q-point: ( 0.33 0.17 0.33)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 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 1.65e-04 1.65e-04 1.65e-04 1.65e-04 5.98e-04 5.98e-04 5.98e-04 5.98e-04 5.98e-04 5.98e-04 Number of triplets: 108Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 1.371 ( 12.949 3.411 7.879) 15.537 1.664 ( 7.983 7.740 18.385) 21.486 1.900 ( -2.718 -2.222 -9.485) 10.114 1.991 ( -7.806 -0.184 -2.935) 8.341 2.085 ( -3.031 -0.459 -1.122) 3.264 2.158 ( -3.831 3.257 -3.115) 5.915 2.288 ( -4.492 0.008 -5.101) 6.797 2.334 ( 3.249 4.535 4.946) 7.456 2.403 ( 4.931 2.354 8.793) 10.352 2.472 ( 0.429 -3.126 0.881) 3.276 2.583 ( -3.010 -1.224 -2.197) 3.923 2.646 ( -2.811 -6.223 1.294) 6.950 2.730 ( 0.783 -1.449 2.100) 2.669 2.751 ( -0.672 -0.882 1.439) 1.817 2.792 ( -1.051 0.216 -0.468) 1.171 2.914 ( 1.982 1.239 -4.080) 4.703 2.960 ( 3.649 1.255 0.729) 3.927 3.013 ( 1.517 0.935 0.399) 1.826 3.070 ( 3.580 0.293 0.969) 3.721 3.122 ( 2.270 3.877 -0.033) 4.493 3.181 ( 0.602 0.980 -3.475) 3.660 3.260 ( 2.256 3.391 3.468) 5.350 3.446 ( 6.166 4.202 4.752) 8.846 3.576 ( 1.592 -0.133 -0.396) 1.646 3.612 ( 1.276 0.417 0.134) 1.349 3.786 ( -0.831 0.295 0.007) 0.882 3.830 ( 0.801 -1.518 -3.850) 4.215 3.860 ( -2.481 -0.989 -0.689) 2.758 3.934 ( -0.789 -1.902 -4.542) 4.987 4.014 ( 0.511 1.595 -0.028) 1.676 5.576 ( -1.916 -3.056 -2.857) 4.601 5.735 ( -1.835 3.417 -0.821) 3.964 5.843 ( 2.150 -2.039 0.355) 2.984 5.902 ( 0.225 -0.137 0.143) 0.300 6.700 ( 1.096 -2.548 1.725) 3.267 6.878 ( 0.243 -0.692 0.935) 1.188 7.019 ( -3.049 -4.656 -0.214) 5.570 7.047 ( -2.982 -2.412 0.597) 3.881 7.085 ( -4.194 -1.399 -0.036) 4.421 7.149 ( -2.180 -2.101 0.500) 3.069 7.159 ( -0.241 0.207 0.421) 0.527 7.226 ( 1.552 -0.509 4.882) 5.148 7.304 ( -0.651 3.065 0.317) 3.150 7.407 ( -3.732 -0.128 -1.765) 4.131 7.499 ( -1.918 -3.221 -2.142) 4.317 7.558 ( -1.468 -1.008 -1.217) 2.157 8.265 ( 2.201 2.186 0.831) 3.211 8.378 ( -1.884 5.750 0.012) 6.051 8.653 ( 4.070 -1.460 0.148) 4.327 8.714 ( 1.620 0.982 -0.935) 2.113 9.075 ( -0.146 -1.746 1.253) 2.154 9.143 ( -3.099 -1.979 -1.099) 3.838 9.514 ( -1.497 -6.958 -2.470) 7.534 9.797 ( -0.434 0.737 0.539) 1.011 9.856 ( -1.367 0.416 0.437) 1.494 9.914 ( -3.587 3.461 0.566) 5.017 10.075 ( 1.336 -3.841 -0.107) 4.069 10.192 ( 1.354 2.337 1.393) 3.039 10.308 ( 3.150 1.168 0.206) 3.366 10.361 ( 0.784 1.136 -1.493) 2.033 10.416 ( 1.610 -1.687 -1.924) 3.023 10.625 ( 2.508 5.255 1.174) 5.940 11.988 ( 0.430 0.055 1.038) 1.125 12.021 ( -0.627 -0.329 -0.314) 0.775 12.074 ( -0.580 -0.415 0.076) 0.717 12.083 ( -0.031 0.166 0.182) 0.248 13.933 ( -1.755 -2.338 3.001) 4.189 14.031 ( -3.143 0.767 1.129) 3.426 14.229 ( -1.727 -7.043 -0.976) 7.317 14.479 ( -2.111 1.724 2.117) 3.452 15.808 ( 1.020 -4.176 -0.057) 4.299 15.943 ( -2.053 -2.901 0.910) 3.669 16.193 ( 2.844 5.074 -3.109) 6.596 16.225 ( 1.007 3.665 -2.404) 4.498 17.906 ( 0.669 -0.275 -0.093) 0.729 17.958 ( -0.601 1.454 -0.385) 1.619 18.029 ( 0.659 -1.630 2.330) 2.919 18.172 ( -4.371 -1.854 -1.947) 5.132======================= Grid point 108 (27/40) =======================q-point: (-0.50 0.17 0.33)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 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 1.65e-04 1.65e-04 1.65e-04 1.65e-04 5.98e-04 5.98e-04 5.98e-04 5.98e-04 5.98e-04 5.98e-04 Number of triplets: 72Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 1.646 ( -0.000 -1.578 -3.089) 3.468 1.735 ( 0.000 2.355 1.757) 2.938 1.845 ( -0.000 4.762 10.108) 11.174 1.853 ( 0.000 3.117 -1.738) 3.569 2.039 ( 0.000 4.009 1.866) 4.422 2.052 ( -0.000 0.212 -7.880) 7.882 2.272 ( -0.000 1.180 -6.616) 6.720 2.342 ( 0.000 1.253 2.122) 2.464 2.443 ( 0.000 -3.252 3.877) 5.060 2.525 ( -0.000 -2.705 4.863) 5.565 2.527 ( 0.000 0.830 -3.689) 3.781 2.615 ( 0.000 -6.944 0.053) 6.944 2.729 ( 0.000 -4.552 -1.666) 4.847 2.742 ( 0.000 2.162 3.002) 3.700 2.816 ( 0.000 6.522 1.961) 6.810 2.934 ( 0.000 2.196 -2.936) 3.667 3.014 ( 0.000 -0.364 -0.757) 0.840 3.026 ( 0.000 0.912 2.754) 2.901 3.095 ( 0.000 4.299 -0.484) 4.326 3.149 ( 0.000 -2.334 0.632) 2.418 3.207 ( 0.000 3.206 -2.951) 4.357 3.272 ( -0.000 2.731 2.924) 4.000 3.544 ( -0.000 -0.397 7.675) 7.685 3.583 ( 0.000 1.719 5.520) 5.781 3.653 ( 0.000 -0.054 -0.200) 0.208 3.724 ( 0.000 1.428 1.029) 1.760 3.825 ( 0.000 -3.027 0.240) 3.037 3.864 ( 0.000 -0.876 -4.555) 4.639 3.925 ( 0.000 -2.233 -6.226) 6.614 4.019 ( 0.000 2.461 0.517) 2.515 5.555 ( 0.000 -2.937 -2.974) 4.179 5.714 ( 0.000 3.499 -1.071) 3.659 5.870 ( 0.000 -1.985 -0.048) 1.986 5.901 ( 0.000 -0.547 1.020) 1.157 6.722 ( 0.000 -3.953 -1.092) 4.101 6.887 ( 0.000 -1.952 0.726) 2.083 6.970 ( 0.000 -5.004 -0.274) 5.011 6.989 ( 0.000 -2.866 1.106) 3.072 7.072 ( 0.000 -0.191 0.308) 0.362 7.089 ( 0.000 -2.514 1.138) 2.760 7.181 ( 0.000 2.055 -0.737) 2.183 7.254 ( 0.000 -0.943 1.864) 2.089 7.314 ( 0.000 4.670 0.647) 4.715 7.327 ( -0.000 0.403 1.921) 1.963 7.481 ( 0.000 -2.553 -3.055) 3.981 7.539 ( 0.000 -0.871 -1.443) 1.685 8.323 ( 0.000 4.653 0.556) 4.687 8.324 ( -0.000 4.817 0.580) 4.852 8.709 ( 0.000 -0.875 -0.372) 0.951 8.727 ( 0.000 -0.215 -0.528) 0.570 9.083 ( 0.000 -2.246 0.555) 2.314 9.098 ( -0.000 -1.865 0.027) 1.865 9.497 ( 0.000 -8.177 -2.775) 8.635 9.787 ( 0.000 -0.629 1.582) 1.703 9.849 ( -0.000 0.618 0.625) 0.879 9.865 ( 0.000 4.513 -0.240) 4.519 10.090 ( 0.000 -3.837 0.076) 3.837 10.208 ( 0.000 2.276 1.702) 2.841 10.348 ( 0.000 0.875 -0.429) 0.975 10.367 ( 0.000 1.138 -0.984) 1.504 10.435 ( 0.000 -1.893 -1.960) 2.725 10.652 ( 0.000 5.512 1.445) 5.699 11.997 ( 0.000 -0.222 0.388) 0.447 12.011 ( -0.000 0.063 0.646) 0.649 12.066 ( 0.000 -0.632 -0.209) 0.666 12.083 ( 0.000 0.410 0.050) 0.413 13.917 ( 0.000 -1.770 1.881) 2.583 13.989 ( 0.000 0.768 1.950) 2.096 14.214 ( 0.000 -7.216 -2.112) 7.518 14.453 ( 0.000 2.375 2.387) 3.367 15.823 ( 0.000 -5.492 -0.110) 5.494 15.916 ( 0.000 -2.916 1.572) 3.312 16.226 ( 0.000 4.871 -2.802) 5.620 16.233 ( 0.000 4.440 -2.417) 5.055 17.921 ( 0.000 0.135 0.116) 0.178 17.942 ( 0.000 0.631 -0.149) 0.648 18.050 ( 0.000 -2.168 -0.218) 2.179 18.110 ( -0.000 -0.124 -0.011) 0.124======================= Grid point 114 (28/40) =======================q-point: ( 0.33 0.33 0.33)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 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 1.65e-04 1.65e-04 1.65e-04 1.65e-04 5.98e-04 5.98e-04 5.98e-04 5.98e-04 5.98e-04 5.98e-04 Number of triplets: 68Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 1.504 ( 8.150 8.150 -1.103) 11.578 1.792 ( 2.947 2.947 9.145) 10.050 1.872 ( 0.376 0.376 -7.539) 7.558 1.966 ( -1.135 -1.135 -3.576) 3.919 2.066 ( -2.066 -2.066 -2.510) 3.851 2.194 ( -2.139 -2.139 4.557) 5.469 2.279 ( 0.565 0.565 -4.594) 4.663 2.322 ( -3.942 -3.942 1.418) 5.752 2.378 ( -3.202 -3.202 0.461) 4.552 2.478 ( 1.541 1.541 9.214) 9.468 2.534 ( -3.189 -3.189 -3.026) 5.431 2.615 ( 1.647 1.647 -1.274) 2.655 2.710 ( 0.112 0.112 3.457) 3.461 2.733 ( -0.395 -0.395 -0.238) 0.607 2.850 ( 5.134 5.134 4.875) 8.746 2.959 ( 2.716 2.716 -1.654) 4.182 2.990 ( 1.507 1.507 -1.591) 2.660 3.045 ( -0.171 -0.171 4.023) 4.031 3.068 ( 2.332 2.332 -0.470) 3.331 3.196 ( 2.181 2.181 0.165) 3.089 3.229 ( 2.415 2.415 -1.228) 3.629 3.320 ( 1.282 1.282 3.403) 3.855 3.531 ( 1.991 1.991 4.946) 5.691 3.579 ( 1.961 1.961 0.967) 2.937 3.628 ( 0.987 0.987 -2.033) 2.466 3.766 ( -1.621 -1.621 2.298) 3.246 3.820 ( -0.689 -0.689 -2.335) 2.530 3.831 ( -1.307 -1.307 -2.001) 2.725 3.885 ( -1.596 -1.596 -6.113) 6.516 4.053 ( 1.627 1.627 0.378) 2.331 5.526 ( -1.481 -1.481 -3.309) 3.917 5.792 ( 0.209 0.209 -0.399) 0.496 5.803 ( 0.134 0.134 -0.372) 0.418 5.892 ( -0.617 -0.617 0.960) 1.298 6.667 ( -0.259 -0.259 -0.861) 0.936 6.818 ( -3.645 -3.645 -0.880) 5.229 6.909 ( -5.088 -5.088 -1.487) 7.347 6.999 ( -1.305 -1.305 2.908) 3.444 7.053 ( -1.315 -1.315 1.292) 2.265 7.084 ( -2.835 -2.835 2.352) 4.649 7.206 ( 2.272 2.272 -0.273) 3.225 7.223 ( 0.401 0.401 1.562) 1.662 7.320 ( -0.251 -0.251 -1.242) 1.292 7.410 ( -2.803 -2.803 -0.677) 4.022 7.458 ( 1.851 1.851 -0.575) 2.681 7.529 ( -1.306 -1.306 -0.020) 1.847 8.346 ( 4.776 4.776 1.125) 6.847 8.482 ( 2.072 2.072 0.289) 2.944 8.638 ( 1.081 1.081 1.205) 1.946 8.726 ( -0.105 -0.105 -0.407) 0.434 9.041 ( -1.103 -1.103 0.053) 1.561 9.086 ( -2.877 -2.877 -0.742) 4.136 9.395 ( -3.814 -3.814 -3.360) 6.355 9.775 ( -1.465 -1.465 2.919) 3.579 9.854 ( -0.496 -0.496 0.927) 1.163 9.939 ( -3.077 -3.077 1.771) 4.698 10.024 ( 0.971 0.971 -1.970) 2.401 10.236 ( 1.615 1.615 1.454) 2.707 10.349 ( 2.243 2.243 -0.366) 3.193 10.385 ( 0.858 0.858 -1.209) 1.714 10.416 ( 0.939 0.939 -3.206) 3.470 10.715 ( 2.921 2.921 1.647) 4.448 11.993 ( 0.330 0.330 0.662) 0.810 12.013 ( -0.382 -0.382 -0.286) 0.612 12.059 ( -0.783 -0.783 -0.024) 1.108 12.089 ( 0.312 0.312 0.460) 0.637 13.898 ( -0.687 -0.687 1.165) 1.517 14.028 ( -1.316 -1.316 0.555) 1.942 14.102 ( -3.884 -3.884 -1.754) 5.766 14.483 ( -0.761 -0.761 3.921) 4.066 15.747 ( -1.495 -1.495 -1.003) 2.340 15.884 ( -2.167 -2.167 0.896) 3.193 16.282 ( 2.769 2.769 -1.952) 4.376 16.292 ( 2.198 2.198 -2.023) 3.709 17.912 ( 0.776 0.776 -0.010) 1.098 17.974 ( -0.999 -0.999 1.617) 2.147 18.003 ( 0.323 0.323 -1.102) 1.193 18.124 ( -2.212 -2.212 -0.727) 3.211======================= Grid point 115 (29/40) =======================q-point: (-0.50 0.33 0.33)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 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 1.65e-04 1.65e-04 1.65e-04 1.65e-04 5.98e-04 5.98e-04 5.98e-04 5.98e-04 5.98e-04 5.98e-04 Number of triplets: 72Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 1.642 ( -0.000 0.912 -8.880) 8.926 1.779 ( 0.000 1.381 -2.106) 2.519 1.918 ( -0.000 3.786 -7.594) 8.485 1.933 ( 0.000 3.448 4.203) 5.437 2.036 ( 0.000 -1.361 -3.103) 3.389 2.136 ( 0.000 2.059 10.305) 10.508 2.280 ( -0.000 -4.805 1.872) 5.157 2.297 ( 0.000 0.447 -5.263) 5.282 2.333 ( 0.000 -6.207 1.991) 6.519 2.483 ( -0.000 -1.937 7.449) 7.697 2.494 ( 0.000 -1.203 -3.457) 3.660 2.640 ( 0.000 5.515 0.250) 5.521 2.691 ( 0.000 1.151 -0.749) 1.374 2.746 ( 0.000 -1.179 2.205) 2.500 2.955 ( 0.000 1.399 -1.380) 1.965 2.971 ( -0.000 3.313 6.630) 7.412 3.015 ( 0.000 2.340 -1.789) 2.946 3.035 ( 0.000 0.274 3.084) 3.096 3.108 ( 0.000 0.546 1.461) 1.560 3.213 ( 0.000 3.996 -0.182) 4.000 3.260 ( 0.000 0.574 -2.789) 2.847 3.329 ( 0.000 2.422 4.498) 5.108 3.532 ( 0.000 0.293 4.929) 4.937 3.612 ( 0.000 0.754 1.139) 1.366 3.676 ( -0.000 -0.137 -0.954) 0.964 3.751 ( 0.000 1.392 1.115) 1.783 3.753 ( -0.000 -1.689 -0.231) 1.705 3.837 ( 0.000 -1.493 -1.869) 2.392 3.875 ( 0.000 -2.472 -6.335) 6.800 4.072 ( 0.000 2.180 0.247) 2.194 5.511 ( 0.000 -1.108 -3.290) 3.472 5.775 ( 0.000 2.056 -0.729) 2.181 5.824 ( 0.000 -2.001 -0.725) 2.129 5.883 ( 0.000 -0.940 1.734) 1.972 6.674 ( 0.000 -0.186 -2.105) 2.113 6.772 ( 0.000 -5.375 -1.924) 5.709 6.840 ( 0.000 -6.433 -1.896) 6.707 6.987 ( 0.000 0.703 3.650) 3.717 7.038 ( 0.000 -1.907 3.180) 3.708 7.049 ( 0.000 -1.749 1.883) 2.570 7.217 ( 0.000 -1.534 -0.169) 1.543 7.244 ( 0.000 3.054 -1.009) 3.217 7.332 ( 0.000 0.136 -0.378) 0.402 7.355 ( -0.000 -1.349 -1.137) 1.764 7.489 ( 0.000 3.054 0.233) 3.063 7.512 ( 0.000 -1.295 0.539) 1.403 8.445 ( 0.000 5.975 0.979) 6.055 8.449 ( -0.000 5.975 0.932) 6.047 8.683 ( 0.000 -1.693 0.683) 1.825 8.709 ( 0.000 -1.415 0.682) 1.571 9.033 ( 0.000 -1.969 -0.304) 1.992 9.045 ( -0.000 -2.626 -0.543) 2.681 9.354 ( 0.000 -4.729 -3.924) 6.145 9.757 ( 0.000 -1.356 3.049) 3.336 9.849 ( 0.000 -0.466 1.287) 1.369 9.888 ( 0.000 -2.696 1.397) 3.036 10.043 ( 0.000 0.305 -1.611) 1.640 10.255 ( 0.000 1.830 1.520) 2.379 10.381 ( 0.000 1.758 -0.681) 1.885 10.391 ( -0.000 1.004 -0.754) 1.256 10.430 ( 0.000 0.679 -3.575) 3.639 10.747 ( 0.000 3.101 1.790) 3.581 11.998 ( 0.000 0.327 0.113) 0.346 12.008 ( 0.000 -0.217 0.263) 0.341 12.048 ( 0.000 -0.939 -0.225) 0.965 12.093 ( 0.000 0.446 0.585) 0.736 13.896 ( 0.000 -0.040 -0.626) 0.627 13.996 ( 0.000 0.016 1.004) 1.004 14.069 ( 0.000 -5.705 -1.709) 5.955 14.471 ( 0.000 -0.232 4.503) 4.509 15.733 ( 0.000 -2.693 -1.213) 2.953 15.859 ( 0.000 -1.980 0.948) 2.195 16.313 ( -0.000 2.805 -1.741) 3.301 16.314 ( 0.000 2.670 -1.677) 3.153 17.931 ( 0.000 0.696 0.310) 0.762 17.946 ( -0.000 -0.230 0.312) 0.388 18.016 ( 0.000 -0.802 -0.877) 1.188 18.095 ( 0.000 -1.049 -0.040) 1.050======================= Grid point 125 (30/40) =======================q-point: (-0.50 -0.50 0.33)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 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 1.65e-04 1.65e-04 1.65e-04 1.65e-04 5.98e-04 5.98e-04 5.98e-04 5.98e-04 5.98e-04 5.98e-04 Number of triplets: 32Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 1.658 ( 0.000 0.000 -12.815) 12.815 1.795 ( 0.000 0.000 -4.880) 4.880 1.982 ( 0.000 0.000 -7.021) 7.021 1.982 ( 0.000 0.000 -7.021) 7.021 2.019 ( 0.000 0.000 6.908) 6.908 2.122 ( 0.000 0.000 6.444) 6.444 2.225 ( 0.000 0.000 4.474) 4.474 2.225 ( 0.000 0.000 4.474) 4.474 2.318 ( 0.000 0.000 -4.903) 4.903 2.455 ( 0.000 0.000 6.274) 6.274 2.500 ( 0.000 0.000 -2.839) 2.839 2.710 ( -0.000 -0.000 -0.250) 0.250 2.710 ( 0.000 0.000 -0.250) 0.250 2.722 ( 0.000 0.000 4.944) 4.944 3.001 ( -0.000 -0.000 7.019) 7.019 3.001 ( 0.000 0.000 7.019) 7.019 3.022 ( 0.000 0.000 -2.252) 2.252 3.025 ( 0.000 0.000 2.167) 2.167 3.166 ( 0.000 0.000 -1.574) 1.574 3.243 ( 0.000 0.000 -1.308) 1.308 3.243 ( 0.000 0.000 -1.308) 1.308 3.368 ( 0.000 0.000 4.788) 4.788 3.567 ( 0.000 0.000 2.503) 2.503 3.616 ( 0.000 0.000 -1.143) 1.143 3.616 ( 0.000 0.000 -1.143) 1.143 3.780 ( 0.000 0.000 -0.406) 0.406 3.780 ( 0.000 0.000 -0.406) 0.406 3.809 ( 0.000 0.000 1.690) 1.690 3.828 ( 0.000 0.000 -6.399) 6.399 4.098 ( 0.000 0.000 -0.139) 0.139 5.501 ( 0.000 0.000 -3.232) 3.232 5.799 ( 0.000 0.000 -1.050) 1.050 5.799 ( 0.000 0.000 -1.050) 1.050 5.870 ( 0.000 0.000 2.470) 2.470 6.709 ( -0.000 -0.000 -2.343) 2.343 6.709 ( 0.000 0.000 -2.343) 2.343 6.729 ( -0.000 -0.000 -2.615) 2.615 7.005 ( -0.000 -0.000 2.368) 2.368 7.016 ( 0.000 0.000 3.902) 3.902 7.016 ( 0.000 0.000 3.902) 3.902 7.199 ( 0.000 0.000 -1.302) 1.302 7.283 ( 0.000 0.000 -0.988) 0.988 7.333 ( 0.000 0.000 -1.224) 1.224 7.333 ( 0.000 0.000 -1.224) 1.224 7.496 ( 0.000 0.000 1.269) 1.269 7.530 ( 0.000 0.000 1.161) 1.161 8.531 ( 0.000 0.000 0.575) 0.575 8.531 ( 0.000 0.000 0.575) 0.575 8.650 ( 0.000 0.000 2.050) 2.050 8.682 ( 0.000 0.000 1.934) 1.934 9.010 ( 0.000 0.000 -0.785) 0.785 9.010 ( 0.000 0.000 -0.785) 0.785 9.302 ( 0.000 0.000 -4.745) 4.745 9.742 ( 0.000 0.000 3.068) 3.068 9.841 ( 0.000 0.000 1.573) 1.573 9.841 ( 0.000 0.000 1.573) 1.573 10.054 ( 0.000 0.000 -1.654) 1.654 10.276 ( 0.000 0.000 1.456) 1.456 10.404 ( 0.000 0.000 -0.590) 0.590 10.404 ( 0.000 0.000 -0.590) 0.590 10.440 ( 0.000 0.000 -4.107) 4.107 10.781 ( 0.000 0.000 1.880) 1.880 12.005 ( 0.000 0.000 0.090) 0.090 12.005 ( 0.000 0.000 0.090) 0.090 12.034 ( 0.000 0.000 -0.324) 0.324 12.098 ( 0.000 0.000 0.821) 0.821 13.905 ( 0.000 0.000 -3.707) 3.707 13.995 ( 0.000 0.000 0.569) 0.569 13.995 ( 0.000 0.000 0.569) 0.569 14.465 ( 0.000 0.000 5.254) 5.254 15.705 ( 0.000 0.000 -1.500) 1.500 15.837 ( 0.000 0.000 0.804) 0.804 16.343 ( 0.000 0.000 -1.427) 1.427 16.343 ( 0.000 0.000 -1.427) 1.427 17.941 ( 0.000 0.000 0.306) 0.306 17.941 ( 0.000 0.000 0.306) 0.306 18.009 ( 0.000 0.000 -0.948) 0.948 18.080 ( 0.000 0.000 0.017) 0.017======================= Grid point 147 (31/40) =======================q-point: ( 0.00 0.00 -0.50)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 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 1.65e-04 1.65e-04 1.65e-04 1.65e-04 5.98e-04 5.98e-04 5.98e-04 5.98e-04 5.98e-04 5.98e-04 Number of triplets: 20Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 1.726 ( 0.000 0.000 -0.000) 0.000 1.726 ( 0.000 0.000 -0.000) 0.000 1.746 ( 0.000 0.000 0.000) 0.000 1.746 ( 0.000 0.000 0.000) 0.000 2.184 ( 0.000 0.000 0.000) 0.000 2.184 ( 0.000 0.000 0.000) 0.000 2.244 ( 0.000 0.000 -31.932) 31.932 2.244 ( 0.000 0.000 31.932) 31.932 2.517 ( 0.000 0.000 -8.454) 8.454 2.517 ( 0.000 0.000 8.454) 8.454 2.769 ( 0.000 0.000 0.000) 0.000 2.769 ( 0.000 0.000 0.000) 0.000 2.788 ( 0.000 0.000 -9.405) 9.405 2.788 ( 0.000 0.000 9.405) 9.405 2.801 ( 0.000 0.000 -0.000) 0.000 2.801 ( 0.000 0.000 -0.000) 0.000 2.918 ( 0.000 0.000 0.000) 0.000 2.918 ( 0.000 0.000 0.000) 0.000 3.025 ( 0.000 0.000 -4.204) 4.204 3.025 ( 0.000 0.000 4.204) 4.204 3.040 ( 0.000 0.000 0.000) 0.000 3.040 ( 0.000 0.000 0.000) 0.000 3.230 ( 0.000 0.000 -2.743) 2.743 3.230 ( 0.000 0.000 2.743) 2.743 3.680 ( 0.000 0.000 -5.704) 5.704 3.680 ( 0.000 0.000 5.704) 5.704 3.858 ( 0.000 0.000 0.000) 0.000 3.858 ( 0.000 0.000 0.000) 0.000 3.944 ( 0.000 0.000 0.000) 0.000 3.944 ( 0.000 0.000 0.000) 0.000 5.757 ( 0.000 0.000 0.000) 0.000 5.757 ( 0.000 0.000 0.000) 0.000 5.788 ( 0.000 0.000 -0.632) 0.632 5.788 ( 0.000 0.000 0.632) 0.632 6.819 ( 0.000 0.000 -4.144) 4.144 6.819 ( 0.000 0.000 4.144) 4.144 7.161 ( 0.000 0.000 -8.114) 8.114 7.161 ( 0.000 0.000 8.114) 8.114 7.263 ( 0.000 0.000 0.000) 0.000 7.263 ( 0.000 0.000 0.000) 0.000 7.316 ( 0.000 0.000 0.000) 0.000 7.316 ( 0.000 0.000 0.000) 0.000 7.372 ( 0.000 0.000 -8.920) 8.920 7.372 ( 0.000 0.000 8.920) 8.920 7.627 ( 0.000 0.000 0.000) 0.000 7.627 ( 0.000 0.000 0.000) 0.000 8.316 ( 0.000 0.000 -2.876) 2.876 8.316 ( 0.000 0.000 2.876) 2.876 8.546 ( 0.000 0.000 0.000) 0.000 8.546 ( 0.000 0.000 0.000) 0.000 9.213 ( 0.000 0.000 -3.923) 3.923 9.213 ( 0.000 0.000 3.923) 3.923 9.612 ( 0.000 0.000 0.000) 0.000 9.612 ( 0.000 0.000 0.000) 0.000 10.005 ( 0.000 0.000 0.000) 0.000 10.005 ( 0.000 0.000 0.000) 0.000 10.069 ( 0.000 0.000 -0.193) 0.193 10.069 ( 0.000 0.000 0.193) 0.193 10.258 ( 0.000 0.000 -4.470) 4.470 10.258 ( 0.000 0.000 4.470) 4.470 10.380 ( 0.000 0.000 0.000) 0.000 10.380 ( 0.000 0.000 0.000) 0.000 12.012 ( 0.000 0.000 -1.707) 1.707 12.012 ( 0.000 0.000 1.707) 1.707 12.099 ( 0.000 0.000 0.000) 0.000 12.099 ( 0.000 0.000 0.000) 0.000 14.115 ( 0.000 0.000 0.000) 0.000 14.115 ( 0.000 0.000 0.000) 0.000 14.536 ( 0.000 0.000 -0.013) 0.013 14.536 ( 0.000 0.000 0.013) 0.013 15.817 ( 0.000 0.000 0.000) 0.000 15.817 ( 0.000 0.000 0.000) 0.000 16.113 ( 0.000 0.000 -2.334) 2.334 16.113 ( 0.000 0.000 2.334) 2.334 17.908 ( 0.000 0.000 0.000) 0.000 17.908 ( 0.000 0.000 0.000) 0.000 18.226 ( 0.000 0.000 -9.715) 9.715 18.226 ( 0.000 0.000 9.715) 9.715======================= Grid point 149 (32/40) =======================q-point: ( 0.17 0.00 -0.50)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 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 1.65e-04 1.65e-04 1.65e-04 1.65e-04 5.98e-04 5.98e-04 5.98e-04 5.98e-04 5.98e-04 5.98e-04 Number of triplets: 48Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 1.679 ( -3.462 0.000 -22.314) 22.581 1.679 ( -3.462 0.000 22.314) 22.581 1.780 ( 3.458 0.000 -18.487) 18.808 1.780 ( 3.458 0.000 18.487) 18.808 2.173 ( 0.609 0.000 -0.206) 0.643 2.173 ( 0.609 0.000 0.206) 0.643 2.359 ( -3.318 0.000 -14.390) 14.768 2.359 ( -3.318 0.000 14.390) 14.768 2.448 ( 4.480 0.000 -15.980) 16.596 2.448 ( 4.480 0.000 15.980) 16.596 2.670 ( -6.183 0.000 -4.652) 7.738 2.670 ( -6.183 0.000 4.652) 7.738 2.809 ( -0.342 0.000 -0.472) 0.583 2.809 ( -0.342 0.000 0.472) 0.583 2.832 ( 1.495 0.000 -3.225) 3.554 2.832 ( 1.495 0.000 3.225) 3.554 2.922 ( 2.156 0.000 -0.059) 2.156 2.922 ( 2.156 0.000 0.059) 2.156 2.996 ( -0.907 0.000 -1.298) 1.584 2.996 ( -0.907 0.000 1.298) 1.584 3.136 ( 5.010 0.000 -2.021) 5.402 3.136 ( 5.010 0.000 2.021) 5.402 3.315 ( 7.546 0.000 -6.168) 9.746 3.315 ( 7.546 0.000 6.168) 9.746 3.667 ( -0.344 0.000 -5.489) 5.500 3.667 ( -0.344 0.000 5.489) 5.500 3.863 ( -0.046 0.000 -0.046) 0.065 3.863 ( -0.046 0.000 0.046) 0.065 3.955 ( 0.694 0.000 -0.633) 0.939 3.955 ( 0.694 0.000 0.633) 0.939 5.696 ( -3.258 0.000 -0.081) 3.259 5.696 ( -3.258 0.000 0.081) 3.259 5.842 ( 2.656 0.000 -0.461) 2.696 5.842 ( 2.656 0.000 0.461) 2.696 6.817 ( -0.131 0.000 -3.695) 3.697 6.817 ( -0.131 0.000 3.695) 3.697 7.124 ( -2.668 0.000 -4.638) 5.351 7.124 ( -2.668 0.000 4.638) 5.351 7.237 ( -2.941 0.000 -0.013) 2.941 7.237 ( -2.941 0.000 0.013) 2.941 7.268 ( -3.349 0.000 -0.632) 3.408 7.268 ( -3.349 0.000 0.632) 3.408 7.365 ( -0.610 0.000 -7.353) 7.378 7.365 ( -0.610 0.000 7.353) 7.378 7.597 ( -2.593 0.000 -0.276) 2.608 7.597 ( -2.593 0.000 0.276) 2.608 8.297 ( -1.260 0.000 -1.366) 1.858 8.297 ( -1.260 0.000 1.366) 1.858 8.597 ( 3.906 0.000 -0.123) 3.908 8.597 ( 3.906 0.000 0.123) 3.908 9.178 ( -2.387 0.000 -3.330) 4.097 9.178 ( -2.387 0.000 3.330) 4.097 9.641 ( 1.655 0.000 -0.257) 1.675 9.641 ( 1.655 0.000 0.257) 1.675 9.956 ( -3.642 0.000 -0.036) 3.642 9.956 ( -3.642 0.000 0.036) 3.642 10.102 ( 2.218 0.000 -0.001) 2.218 10.102 ( 2.218 0.000 0.001) 2.218 10.270 ( 1.588 0.000 -3.312) 3.674 10.270 ( 1.588 0.000 3.312) 3.674 10.434 ( 3.714 0.000 -0.008) 3.714 10.434 ( 3.714 0.000 0.008) 3.714 12.011 ( -0.063 0.000 -1.589) 1.590 12.011 ( -0.063 0.000 1.589) 1.590 12.093 ( -0.480 0.000 -0.059) 0.483 12.093 ( -0.480 0.000 0.059) 0.483 14.082 ( -2.806 0.000 -0.092) 2.808 14.082 ( -2.806 0.000 0.092) 2.808 14.475 ( -4.494 0.000 -0.702) 4.548 14.475 ( -4.494 0.000 0.702) 4.548 15.869 ( 3.761 0.000 -1.098) 3.918 15.869 ( 3.761 0.000 1.098) 3.918 16.112 ( -0.016 0.000 -2.133) 2.133 16.112 ( -0.016 0.000 2.133) 2.133 17.912 ( 0.340 0.000 -0.059) 0.346 17.912 ( 0.340 0.000 0.059) 0.346 18.191 ( -2.841 0.000 -7.958) 8.450 18.191 ( -2.841 0.000 7.958) 8.450======================= Grid point 151 (33/40) =======================q-point: ( 0.33 0.00 -0.50)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 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 1.65e-04 1.65e-04 1.65e-04 1.65e-04 5.98e-04 5.98e-04 5.98e-04 5.98e-04 5.98e-04 5.98e-04 Number of triplets: 48Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 1.644 ( 0.903 0.000 -17.640) 17.663 1.644 ( 0.903 0.000 17.640) 17.663 1.870 ( 4.228 0.000 -13.629) 14.270 1.870 ( 4.228 0.000 13.629) 14.270 2.127 ( -9.282 0.000 -0.627) 9.303 2.127 ( -9.282 0.000 0.627) 9.303 2.194 ( -2.632 0.000 -4.025) 4.809 2.194 ( -2.632 0.000 4.025) 4.809 2.545 ( -3.244 0.000 -2.688) 4.213 2.545 ( -3.244 0.000 2.688) 4.213 2.631 ( 5.896 0.000 -11.436) 12.866 2.631 ( 5.896 0.000 11.436) 12.866 2.779 ( -1.595 0.000 -1.211) 2.003 2.779 ( -1.595 0.000 1.211) 2.003 2.855 ( 0.083 0.000 -1.568) 1.571 2.855 ( 0.083 0.000 1.568) 1.571 2.961 ( 0.872 0.000 -2.029) 2.208 2.961 ( 0.872 0.000 2.029) 2.208 3.016 ( 2.494 0.000 -0.701) 2.590 3.016 ( 2.494 0.000 0.701) 2.590 3.220 ( 2.521 0.000 -1.253) 2.815 3.220 ( 2.521 0.000 1.253) 2.815 3.511 ( 9.138 0.000 -5.386) 10.607 3.511 ( 9.138 0.000 5.386) 10.607 3.691 ( 2.508 0.000 -7.059) 7.491 3.691 ( 2.508 0.000 7.059) 7.491 3.840 ( -2.185 0.000 -2.274) 3.154 3.840 ( -2.185 0.000 2.274) 3.154 3.959 ( -0.397 0.000 -1.040) 1.114 3.959 ( -0.397 0.000 1.040) 1.114 5.636 ( -2.145 0.000 -0.124) 2.148 5.636 ( -2.145 0.000 0.124) 2.148 5.888 ( 1.569 0.000 -0.474) 1.639 5.888 ( 1.569 0.000 0.474) 1.639 6.820 ( 0.512 0.000 -2.326) 2.382 6.820 ( 0.512 0.000 2.326) 2.382 7.079 ( -1.378 0.000 -1.000) 1.703 7.079 ( -1.378 0.000 1.000) 1.703 7.142 ( -4.310 0.000 -0.257) 4.318 7.142 ( -4.310 0.000 0.257) 4.318 7.206 ( -2.547 0.000 -0.080) 2.549 7.206 ( -2.547 0.000 0.080) 2.549 7.352 ( -0.439 0.000 -5.488) 5.506 7.352 ( -0.439 0.000 5.488) 5.506 7.532 ( -2.912 0.000 -0.823) 3.026 7.532 ( -2.912 0.000 0.823) 3.026 8.276 ( -0.549 0.000 -0.536) 0.767 8.276 ( -0.549 0.000 0.536) 0.767 8.679 ( 3.114 0.000 -0.146) 3.117 8.679 ( 3.114 0.000 0.146) 3.117 9.136 ( -1.337 0.000 -1.684) 2.150 9.136 ( -1.337 0.000 1.684) 2.150 9.662 ( 0.386 0.000 -0.179) 0.425 9.662 ( 0.386 0.000 0.179) 0.425 9.875 ( -3.217 0.000 -0.099) 3.218 9.875 ( -3.217 0.000 0.099) 3.218 10.150 ( 1.894 0.000 -0.001) 1.894 10.150 ( 1.894 0.000 0.001) 1.894 10.314 ( 1.921 0.000 -1.459) 2.412 10.314 ( 1.921 0.000 1.459) 2.412 10.503 ( 2.293 0.000 -0.033) 2.294 10.503 ( 2.293 0.000 0.033) 2.294 12.011 ( 0.069 0.000 -1.101) 1.103 12.011 ( 0.069 0.000 1.101) 1.103 12.080 ( -0.600 0.000 -0.208) 0.635 12.080 ( -0.600 0.000 0.208) 0.635 14.017 ( -2.622 0.000 -0.323) 2.642 14.017 ( -2.622 0.000 0.323) 2.642 14.389 ( -2.896 0.000 -0.692) 2.977 14.389 ( -2.896 0.000 0.692) 2.977 15.937 ( 2.133 0.000 -1.744) 2.755 15.937 ( 2.133 0.000 1.744) 2.755 16.114 ( 0.155 0.000 -1.512) 1.520 16.114 ( 0.155 0.000 1.512) 1.520 17.921 ( 0.371 0.000 -0.077) 0.379 17.921 ( 0.371 0.000 0.077) 0.379 18.126 ( -2.667 0.000 -4.177) 4.956 18.126 ( -2.667 0.000 4.177) 4.956======================= Grid point 153 (34/40) =======================q-point: (-0.50 0.00 -0.50)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 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 1.65e-04 1.65e-04 1.65e-04 1.65e-04 5.98e-04 5.98e-04 5.98e-04 5.98e-04 5.98e-04 5.98e-04 Number of triplets: 32Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 1.683 ( 0.000 0.000 0.000) 0.000 1.683 ( 0.000 0.000 0.000) 0.000 1.921 ( 0.000 0.000 0.000) 0.000 1.921 ( 0.000 0.000 0.000) 0.000 1.984 ( 0.000 0.000 0.000) 0.000 1.984 ( 0.000 0.000 0.000) 0.000 2.166 ( 0.000 0.000 0.000) 0.000 2.166 ( 0.000 0.000 0.000) 0.000 2.507 ( 0.000 0.000 0.000) 0.000 2.507 ( 0.000 0.000 0.000) 0.000 2.709 ( 0.000 0.000 0.000) 0.000 2.709 ( 0.000 0.000 0.000) 0.000 2.750 ( 0.000 0.000 -0.000) 0.000 2.750 ( 0.000 0.000 -0.000) 0.000 2.850 ( 0.000 0.000 0.000) 0.000 2.850 ( 0.000 0.000 0.000) 0.000 2.976 ( 0.000 0.000 0.000) 0.000 2.976 ( 0.000 0.000 0.000) 0.000 3.046 ( 0.000 0.000 0.000) 0.000 3.046 ( 0.000 0.000 0.000) 0.000 3.246 ( 0.000 0.000 0.000) 0.000 3.246 ( 0.000 0.000 0.000) 0.000 3.634 ( 0.000 0.000 0.000) 0.000 3.634 ( 0.000 0.000 0.000) 0.000 3.745 ( 0.000 0.000 0.000) 0.000 3.745 ( 0.000 0.000 0.000) 0.000 3.785 ( 0.000 0.000 -0.000) 0.000 3.785 ( 0.000 0.000 -0.000) 0.000 3.949 ( 0.000 0.000 0.000) 0.000 3.949 ( 0.000 0.000 0.000) 0.000 5.611 ( 0.000 0.000 0.000) 0.000 5.611 ( 0.000 0.000 0.000) 0.000 5.906 ( 0.000 0.000 0.000) 0.000 5.906 ( 0.000 0.000 0.000) 0.000 6.831 ( 0.000 0.000 0.000) 0.000 6.831 ( 0.000 0.000 0.000) 0.000 7.050 ( 0.000 0.000 0.000) 0.000 7.050 ( 0.000 0.000 0.000) 0.000 7.105 ( 0.000 0.000 0.000) 0.000 7.105 ( 0.000 0.000 0.000) 0.000 7.172 ( 0.000 0.000 0.000) 0.000 7.172 ( 0.000 0.000 0.000) 0.000 7.348 ( 0.000 0.000 0.000) 0.000 7.348 ( 0.000 0.000 0.000) 0.000 7.495 ( 0.000 0.000 0.000) 0.000 7.495 ( 0.000 0.000 0.000) 0.000 8.271 ( 0.000 0.000 0.000) 0.000 8.271 ( 0.000 0.000 0.000) 0.000 8.715 ( 0.000 0.000 0.000) 0.000 8.715 ( 0.000 0.000 0.000) 0.000 9.122 ( 0.000 0.000 0.000) 0.000 9.122 ( 0.000 0.000 0.000) 0.000 9.665 ( 0.000 0.000 0.000) 0.000 9.665 ( 0.000 0.000 0.000) 0.000 9.837 ( 0.000 0.000 0.000) 0.000 9.837 ( 0.000 0.000 0.000) 0.000 10.172 ( 0.000 0.000 0.000) 0.000 10.172 ( 0.000 0.000 0.000) 0.000 10.336 ( 0.000 0.000 0.000) 0.000 10.336 ( 0.000 0.000 0.000) 0.000 10.528 ( 0.000 0.000 0.000) 0.000 10.528 ( 0.000 0.000 0.000) 0.000 12.012 ( 0.000 0.000 0.000) 0.000 12.012 ( 0.000 0.000 0.000) 0.000 12.073 ( 0.000 0.000 0.000) 0.000 12.073 ( 0.000 0.000 0.000) 0.000 13.986 ( 0.000 0.000 0.000) 0.000 13.986 ( 0.000 0.000 0.000) 0.000 14.358 ( 0.000 0.000 0.000) 0.000 14.358 ( 0.000 0.000 0.000) 0.000 15.959 ( 0.000 0.000 0.000) 0.000 15.959 ( 0.000 0.000 0.000) 0.000 16.116 ( 0.000 0.000 0.000) 0.000 16.116 ( 0.000 0.000 0.000) 0.000 17.925 ( 0.000 0.000 0.000) 0.000 17.925 ( 0.000 0.000 0.000) 0.000 18.094 ( 0.000 0.000 0.000) 0.000 18.094 ( 0.000 0.000 0.000) 0.000======================= Grid point 163 (35/40) =======================q-point: ( 0.17 0.17 -0.50)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 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 1.65e-04 1.65e-04 1.65e-04 1.65e-04 5.98e-04 5.98e-04 5.98e-04 5.98e-04 5.98e-04 5.98e-04 Number of triplets: 42Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 1.598 ( -4.083 -4.083 0.000) 5.774 1.610 ( -1.415 -1.415 -0.000) 2.002 1.876 ( 5.749 5.749 -0.000) 8.131 1.906 ( 5.306 5.306 0.000) 7.503 2.103 ( -2.355 -2.355 0.000) 3.331 2.224 ( -0.429 -0.429 0.000) 0.607 2.343 ( -3.186 -3.186 0.000) 4.506 2.347 ( -4.796 -4.796 -0.000) 6.782 2.482 ( 6.281 6.281 -0.000) 8.882 2.509 ( 5.775 5.775 0.000) 8.167 2.616 ( -1.833 -1.833 0.000) 2.592 2.645 ( -4.267 -4.267 -0.000) 6.034 2.732 ( -3.936 -3.936 0.000) 5.566 2.778 ( -0.845 -0.845 0.000) 1.195 2.812 ( -2.971 -2.971 0.000) 4.202 2.857 ( -0.530 -0.530 0.000) 0.750 2.929 ( 4.797 4.797 0.000) 6.784 2.957 ( 0.187 0.187 0.000) 0.264 2.992 ( 3.561 3.561 0.000) 5.036 3.080 ( 1.622 1.622 0.000) 2.294 3.105 ( 1.520 1.520 -0.000) 2.150 3.225 ( 4.499 4.499 0.000) 6.363 3.366 ( 6.108 6.108 0.000) 8.637 3.401 ( 5.647 5.647 0.000) 7.986 3.636 ( -1.057 -1.057 -0.000) 1.495 3.687 ( 0.895 0.895 0.000) 1.265 3.855 ( -0.540 -0.540 0.000) 0.764 3.864 ( -0.413 -0.413 0.000) 0.584 3.929 ( -1.220 -1.220 0.000) 1.725 3.989 ( 1.548 1.548 0.000) 2.189 5.611 ( -3.583 -3.583 0.000) 5.067 5.779 ( 0.775 0.775 0.000) 1.096 5.786 ( -0.048 -0.048 0.000) 0.068 5.882 ( 1.418 1.418 0.000) 2.005 6.751 ( -2.558 -2.558 0.000) 3.617 6.878 ( 1.951 1.951 0.000) 2.759 7.073 ( -3.093 -3.093 0.000) 4.375 7.107 ( -2.559 -2.559 -0.000) 3.619 7.176 ( -2.067 -2.067 0.000) 2.923 7.200 ( -4.472 -4.472 0.000) 6.325 7.232 ( -3.200 -3.200 0.000) 4.526 7.290 ( 0.506 0.506 0.000) 0.716 7.354 ( -1.559 -1.559 0.000) 2.205 7.354 ( 0.414 0.414 -0.000) 0.585 7.555 ( -3.096 -3.096 0.000) 4.378 7.584 ( -1.560 -1.560 0.000) 2.206 8.252 ( -0.375 -0.375 0.000) 0.531 8.375 ( 2.403 2.403 0.000) 3.398 8.582 ( 1.511 1.511 0.000) 2.137 8.654 ( 2.745 2.745 0.000) 3.881 9.128 ( -2.432 -2.432 0.000) 3.440 9.176 ( -1.659 -1.659 0.000) 2.347 9.543 ( -3.272 -3.272 0.000) 4.627 9.752 ( 3.790 3.790 0.000) 5.360 9.914 ( -2.208 -2.208 0.000) 3.123 9.991 ( -0.385 -0.385 0.000) 0.545 10.044 ( -0.910 -0.910 0.000) 1.287 10.161 ( 2.376 2.376 0.000) 3.360 10.269 ( 1.324 1.324 0.000) 1.872 10.305 ( 1.753 1.753 0.000) 2.479 10.373 ( -0.200 -0.200 0.000) 0.283 10.550 ( 5.045 5.045 0.000) 7.134 12.007 ( -0.143 -0.143 0.000) 0.203 12.012 ( -0.068 -0.068 -0.000) 0.096 12.086 ( -0.412 -0.412 0.000) 0.583 12.092 ( -0.296 -0.296 0.000) 0.419 14.024 ( -3.159 -3.159 0.000) 4.468 14.091 ( -1.077 -1.077 0.000) 1.523 14.324 ( -6.890 -6.890 0.000) 9.743 14.533 ( -0.222 -0.222 0.000) 0.313 15.798 ( -0.920 -0.920 0.000) 1.301 15.968 ( 1.624 1.624 0.000) 2.297 16.095 ( 1.991 1.991 0.000) 2.815 16.164 ( 2.188 2.188 0.000) 3.094 17.899 ( -0.195 -0.195 0.000) 0.276 17.937 ( 1.149 1.149 0.000) 1.625 18.136 ( -3.422 -3.422 0.000) 4.839 18.185 ( -1.595 -1.595 -0.000) 2.255======================= Grid point 165 (36/40) =======================q-point: ( 0.33 0.17 -0.50)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 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 1.65e-04 1.65e-04 1.65e-04 1.65e-04 5.98e-04 5.98e-04 5.98e-04 5.98e-04 5.98e-04 5.98e-04 Number of triplets: 72Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 1.568 ( 1.588 -3.930 0.000) 4.238 1.642 ( 4.168 1.144 -0.000) 4.322 1.919 ( -2.724 1.633 -0.000) 3.176 2.014 ( 3.755 5.285 -0.000) 6.483 2.049 ( -1.373 2.163 0.000) 2.562 2.098 ( -8.916 -2.098 0.000) 9.159 2.218 ( -5.103 1.658 -0.000) 5.366 2.343 ( 2.003 6.250 0.000) 6.563 2.498 ( -3.643 -1.525 0.000) 3.950 2.528 ( -3.813 -4.104 -0.000) 5.602 2.603 ( 1.933 -0.361 -0.000) 1.967 2.647 ( -2.401 -6.268 0.000) 6.712 2.702 ( 1.353 2.765 0.000) 3.078 2.740 ( 0.483 -1.829 0.000) 1.892 2.822 ( 3.620 -3.263 0.000) 4.873 2.876 ( 0.958 2.620 0.000) 2.789 2.954 ( 1.525 1.478 0.000) 2.124 3.023 ( 2.491 5.495 0.000) 6.033 3.090 ( 1.520 4.048 0.000) 4.323 3.112 ( 3.969 -2.591 -0.000) 4.740 3.133 ( 0.841 3.765 0.000) 3.858 3.300 ( 1.761 3.311 0.000) 3.750 3.534 ( 7.101 2.312 -0.000) 7.468 3.541 ( 7.354 2.313 0.000) 7.710 3.649 ( 2.554 -2.283 0.000) 3.426 3.719 ( 2.075 1.300 0.000) 2.449 3.829 ( -1.989 -0.811 0.000) 2.148 3.838 ( -2.127 -0.500 -0.000) 2.185 3.891 ( -2.309 -3.573 0.000) 4.254 4.015 ( 0.755 2.355 0.000) 2.473 5.549 ( -2.043 -3.426 0.000) 3.988 5.727 ( -2.067 3.803 0.000) 4.328 5.846 ( 2.142 -2.432 0.000) 3.241 5.904 ( 0.640 0.204 0.000) 0.671 6.716 ( -0.705 -4.029 0.000) 4.090 6.892 ( -0.273 -0.306 0.000) 0.411 7.010 ( -2.919 -5.181 0.000) 5.947 7.049 ( -2.067 -1.650 0.000) 2.644 7.088 ( -4.115 -1.722 0.000) 4.461 7.154 ( -3.580 -1.826 0.000) 4.019 7.166 ( 0.360 0.517 0.000) 0.630 7.285 ( -0.599 1.044 0.000) 1.204 7.318 ( -0.830 -2.203 0.000) 2.354 7.367 ( -0.033 2.789 -0.000) 2.789 7.480 ( -3.193 -3.146 0.000) 4.483 7.544 ( -1.760 -0.239 0.000) 1.776 8.274 ( 2.133 2.315 0.000) 3.148 8.378 ( -1.550 6.010 0.000) 6.207 8.655 ( 3.920 -1.005 0.000) 4.047 8.705 ( 1.700 1.084 0.000) 2.016 9.090 ( -0.852 -2.639 0.000) 2.773 9.130 ( -2.161 -1.612 0.000) 2.696 9.490 ( -1.725 -7.249 0.000) 7.451 9.797 ( 0.700 3.190 0.000) 3.266 9.864 ( -1.816 -0.211 0.000) 1.828 9.920 ( -3.941 3.203 0.000) 5.078 10.075 ( 1.635 -4.243 0.000) 4.547 10.206 ( 1.681 2.323 0.000) 2.868 10.315 ( 2.257 0.837 0.000) 2.407 10.341 ( 1.379 1.565 0.000) 2.086 10.398 ( 1.530 -2.745 0.000) 3.143 10.635 ( 2.726 5.538 0.000) 6.172 12.004 ( -0.212 -0.229 0.000) 0.312 12.013 ( 0.235 -0.215 -0.000) 0.319 12.074 ( -0.704 -0.469 0.000) 0.846 12.085 ( -0.224 0.313 0.000) 0.385 13.963 ( -2.175 -2.744 0.000) 3.501 14.042 ( -2.731 0.382 0.000) 2.757 14.219 ( -2.709 -7.821 0.000) 8.277 14.500 ( -1.946 2.806 0.000) 3.415 15.807 ( 1.109 -4.963 0.000) 5.085 15.953 ( -1.519 -2.901 0.000) 3.275 16.164 ( 2.816 5.507 0.000) 6.185 16.200 ( 1.041 4.131 0.000) 4.260 17.905 ( 0.740 -0.219 0.000) 0.771 17.953 ( 0.017 1.674 0.000) 1.674 18.068 ( -2.249 -3.299 0.000) 3.993 18.139 ( -2.262 -0.497 -0.000) 2.316======================= Grid point 167 (37/40) =======================q-point: (-0.50 0.17 -0.50)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 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 1.65e-04 1.65e-04 1.65e-04 1.65e-04 5.98e-04 5.98e-04 5.98e-04 5.98e-04 5.98e-04 5.98e-04 Number of triplets: 48Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 1.621 ( -0.000 -3.464 0.000) 3.464 1.733 ( -0.000 3.312 0.000) 3.312 1.836 ( 0.000 -4.059 0.000) 4.059 1.921 ( 0.000 -2.436 0.000) 2.436 2.055 ( 0.000 7.816 -0.000) 7.816 2.096 ( -0.000 8.315 0.000) 8.315 2.145 ( 0.000 0.631 0.000) 0.631 2.374 ( 0.000 11.091 0.000) 11.091 2.454 ( 0.000 -4.648 -0.000) 4.648 2.471 ( 0.000 -3.436 0.000) 3.436 2.612 ( 0.000 -9.082 0.000) 9.082 2.618 ( 0.000 -3.686 0.000) 3.686 2.691 ( 0.000 -1.743 -0.000) 1.743 2.764 ( 0.000 0.627 0.000) 0.627 2.892 ( -0.000 -1.853 0.000) 1.853 2.893 ( 0.000 6.402 0.000) 6.402 2.971 ( 0.000 2.268 0.000) 2.268 3.038 ( 0.000 3.929 0.000) 3.929 3.100 ( 0.000 5.483 0.000) 5.483 3.126 ( 0.000 1.171 0.000) 1.171 3.195 ( 0.000 -0.855 0.000) 0.855 3.306 ( 0.000 3.504 0.000) 3.504 3.615 ( 0.000 -0.052 0.000) 0.052 3.645 ( 0.000 -0.496 0.000) 0.496 3.716 ( 0.000 -2.017 0.000) 2.017 3.759 ( 0.000 0.549 0.000) 0.549 3.787 ( -0.000 -0.016 -0.000) 0.016 3.788 ( 0.000 0.524 -0.000) 0.524 3.852 ( 0.000 -5.005 0.000) 5.005 4.022 ( 0.000 2.903 0.000) 2.903 5.526 ( 0.000 -3.210 0.000) 3.210 5.703 ( 0.000 3.809 0.000) 3.809 5.870 ( 0.000 -2.302 0.000) 2.302 5.911 ( 0.000 -0.311 0.000) 0.311 6.711 ( 0.000 -4.525 0.000) 4.525 6.891 ( 0.000 -4.314 0.000) 4.314 6.967 ( 0.000 -5.860 0.000) 5.860 7.005 ( 0.000 0.366 0.000) 0.366 7.071 ( 0.000 -0.110 0.000) 0.110 7.100 ( 0.000 -1.302 0.000) 1.302 7.175 ( 0.000 1.661 0.000) 1.661 7.273 ( 0.000 -0.549 0.000) 0.549 7.327 ( 0.000 3.043 0.000) 3.043 7.350 ( 0.000 -0.861 0.000) 0.861 7.444 ( 0.000 -1.633 0.000) 1.633 7.523 ( 0.000 0.368 0.000) 0.368 8.329 ( 0.000 4.911 0.000) 4.911 8.330 ( -0.000 5.061 0.000) 5.061 8.706 ( 0.000 -0.530 0.000) 0.530 8.721 ( 0.000 0.109 0.000) 0.109 9.089 ( 0.000 -2.513 0.000) 2.513 9.098 ( 0.000 -2.232 0.000) 2.232 9.471 ( 0.000 -8.536 0.000) 8.536 9.799 ( 0.000 1.389 0.000) 1.389 9.855 ( 0.000 0.874 0.000) 0.874 9.862 ( 0.000 3.864 0.000) 3.864 10.092 ( 0.000 -4.325 0.000) 4.325 10.226 ( 0.000 2.178 0.000) 2.178 10.344 ( 0.000 1.008 0.000) 1.008 10.355 ( 0.000 1.236 0.000) 1.236 10.416 ( 0.000 -3.103 0.000) 3.103 10.665 ( 0.000 5.741 0.000) 5.741 12.001 ( 0.000 -0.398 0.000) 0.398 12.017 ( 0.000 -0.112 0.000) 0.112 12.064 ( 0.000 -0.598 0.000) 0.598 12.083 ( 0.000 0.665 0.000) 0.665 13.938 ( 0.000 -2.485 0.000) 2.485 14.008 ( 0.000 0.318 0.000) 0.318 14.192 ( 0.000 -7.583 0.000) 7.583 14.476 ( 0.000 3.534 0.000) 3.534 15.823 ( 0.000 -6.286 0.000) 6.286 15.933 ( 0.000 -3.549 0.000) 3.549 16.196 ( 0.000 5.736 0.000) 5.736 16.209 ( 0.000 4.970 0.000) 4.970 17.923 ( 0.000 0.268 0.000) 0.268 17.940 ( 0.000 0.759 0.000) 0.759 18.048 ( 0.000 -2.393 0.000) 2.393 18.109 ( 0.000 -0.170 0.000) 0.170======================= Grid point 179 (38/40) =======================q-point: ( 0.33 0.33 -0.50)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 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 1.65e-04 1.65e-04 1.65e-04 1.65e-04 5.98e-04 5.98e-04 5.98e-04 5.98e-04 5.98e-04 5.98e-04 Number of triplets: 42Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 1.529 ( 0.545 0.545 0.000) 0.771 1.716 ( 5.474 5.474 -0.000) 7.741 1.843 ( -5.446 -5.446 0.000) 7.701 2.023 ( -4.671 -4.671 0.000) 6.606 2.104 ( 2.457 2.457 -0.000) 3.475 2.160 ( 3.558 3.558 0.000) 5.032 2.239 ( 1.133 1.133 0.000) 1.603 2.366 ( -6.771 -6.771 -0.000) 9.575 2.376 ( -1.563 -1.563 0.000) 2.210 2.519 ( -3.804 -3.804 0.000) 5.379 2.563 ( 4.131 4.131 -0.000) 5.842 2.597 ( -2.402 -2.402 0.000) 3.397 2.727 ( -0.205 -0.205 0.000) 0.290 2.738 ( 0.447 0.447 0.000) 0.632 2.855 ( 5.020 5.020 0.000) 7.100 2.944 ( 3.280 3.280 0.000) 4.638 2.999 ( 2.589 2.589 0.000) 3.661 3.051 ( 0.114 0.114 0.000) 0.161 3.113 ( 1.885 1.885 0.000) 2.665 3.192 ( 3.087 3.087 -0.000) 4.366 3.202 ( 1.772 1.772 0.000) 2.506 3.358 ( 1.764 1.764 0.000) 2.494 3.590 ( 1.540 1.540 -0.000) 2.178 3.602 ( 2.902 2.902 0.000) 4.104 3.625 ( 1.670 1.670 0.000) 2.362 3.748 ( 1.312 1.312 0.000) 1.855 3.806 ( -1.283 -1.283 0.000) 1.815 3.806 ( -3.913 -3.913 -0.000) 5.534 3.821 ( -0.960 -0.960 -0.000) 1.357 4.058 ( 1.487 1.487 0.000) 2.103 5.495 ( -1.509 -1.509 0.000) 2.134 5.787 ( 0.063 0.063 0.000) 0.089 5.798 ( -0.048 -0.048 0.000) 0.067 5.903 ( -0.208 -0.208 0.000) 0.294 6.659 ( -1.110 -1.110 0.000) 1.569 6.810 ( -4.668 -4.668 0.000) 6.602 6.892 ( -5.438 -5.438 0.000) 7.690 7.047 ( 0.429 0.429 0.000) 0.607 7.048 ( -1.476 -1.476 -0.000) 2.088 7.107 ( -2.203 -2.203 0.000) 3.115 7.203 ( 2.320 2.320 0.000) 3.282 7.247 ( -2.545 -2.545 0.000) 3.599 7.301 ( 0.518 0.518 0.000) 0.733 7.401 ( -3.356 -3.356 0.000) 4.745 7.453 ( 3.199 3.199 0.000) 4.523 7.529 ( -0.897 -0.897 0.000) 1.269 8.358 ( 4.850 4.850 0.000) 6.859 8.485 ( 2.221 2.221 0.000) 3.142 8.651 ( 1.362 1.362 0.000) 1.926 8.721 ( 0.295 0.295 0.000) 0.418 9.040 ( -1.584 -1.584 0.000) 2.240 9.080 ( -2.589 -2.589 0.000) 3.661 9.363 ( -4.266 -4.266 0.000) 6.033 9.803 ( -1.208 -1.208 0.000) 1.709 9.863 ( -0.094 -0.094 0.000) 0.132 9.951 ( -3.275 -3.275 0.000) 4.632 10.010 ( 1.106 1.106 -0.000) 1.564 10.250 ( 1.655 1.655 0.000) 2.341 10.347 ( 1.850 1.850 0.000) 2.616 10.373 ( 1.152 1.152 0.000) 1.629 10.385 ( 0.677 0.677 0.000) 0.957 10.730 ( 3.047 3.047 0.000) 4.309 12.004 ( -0.155 -0.155 0.000) 0.219 12.005 ( 0.024 0.024 -0.000) 0.034 12.059 ( -0.862 -0.862 0.000) 1.219 12.094 ( 0.402 0.402 0.000) 0.568 13.910 ( -1.821 -1.821 0.000) 2.575 14.034 ( -1.315 -1.315 0.000) 1.860 14.084 ( -3.814 -3.814 0.000) 5.393 14.521 ( -0.269 -0.269 0.000) 0.380 15.738 ( -1.702 -1.702 0.000) 2.407 15.892 ( -2.158 -2.158 0.000) 3.051 16.262 ( 3.106 3.106 0.000) 4.392 16.272 ( 2.343 2.343 0.000) 3.314 17.911 ( 0.833 0.833 0.000) 1.178 17.987 ( 0.896 0.896 -0.000) 1.267 17.998 ( -2.434 -2.434 0.000) 3.443 18.114 ( -1.460 -1.460 0.000) 2.065======================= Grid point 181 (39/40) =======================q-point: (-0.50 0.33 -0.50)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 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 1.65e-04 1.65e-04 1.65e-04 1.65e-04 5.98e-04 5.98e-04 5.98e-04 5.98e-04 5.98e-04 5.98e-04 Number of triplets: 48Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 1.556 ( -0.000 -2.227 0.000) 2.227 1.761 ( 0.000 -1.309 0.000) 1.309 1.841 ( -0.000 4.754 0.000) 4.754 1.903 ( 0.000 0.399 0.000) 0.399 2.127 ( 0.000 -1.651 -0.000) 1.651 2.196 ( 0.000 4.537 0.000) 4.537 2.256 ( 0.000 3.878 0.000) 3.878 2.288 ( -0.000 -8.183 0.000) 8.183 2.361 ( 0.000 -5.777 0.000) 5.777 2.473 ( 0.000 -1.206 0.000) 1.206 2.559 ( 0.000 -2.919 0.000) 2.919 2.626 ( 0.000 8.917 -0.000) 8.917 2.682 ( 0.000 1.447 0.000) 1.447 2.769 ( 0.000 -0.847 0.000) 0.847 2.917 ( 0.000 3.963 0.000) 3.963 2.984 ( 0.000 2.317 0.000) 2.317 3.047 ( 0.000 2.561 0.000) 2.561 3.074 ( 0.000 0.286 0.000) 0.286 3.119 ( 0.000 1.579 0.000) 1.579 3.214 ( 0.000 3.221 0.000) 3.221 3.220 ( 0.000 1.140 0.000) 1.140 3.377 ( 0.000 2.704 0.000) 2.704 3.621 ( 0.000 -0.365 0.000) 0.365 3.622 ( -0.000 -1.240 0.000) 1.240 3.667 ( 0.000 -1.958 0.000) 1.958 3.753 ( 0.000 -3.142 0.000) 3.142 3.770 ( -0.000 0.466 0.000) 0.466 3.783 ( 0.000 -0.370 0.000) 0.370 3.807 ( 0.000 1.200 0.000) 1.200 4.074 ( 0.000 1.805 0.000) 1.805 5.480 ( 0.000 -1.082 0.000) 1.082 5.767 ( 0.000 2.012 0.000) 2.012 5.816 ( 0.000 -2.275 0.000) 2.275 5.900 ( 0.000 -0.552 0.000) 0.552 6.654 ( 0.000 -0.506 0.000) 0.506 6.754 ( 0.000 -5.734 0.000) 5.734 6.821 ( 0.000 -6.953 0.000) 6.953 7.027 ( 0.000 0.302 0.000) 0.302 7.063 ( 0.000 -0.500 0.000) 0.500 7.071 ( 0.000 -1.207 0.000) 1.207 7.217 ( 0.000 -2.530 0.000) 2.530 7.233 ( 0.000 3.060 0.000) 3.060 7.328 ( 0.000 -0.861 0.000) 0.861 7.341 ( -0.000 -1.695 0.000) 1.695 7.491 ( 0.000 4.104 0.000) 4.104 7.517 ( 0.000 -0.577 0.000) 0.577 8.456 ( 0.000 6.005 0.000) 6.005 8.459 ( -0.000 5.951 0.000) 5.951 8.690 ( 0.000 -0.950 0.000) 0.950 8.716 ( 0.000 -0.642 0.000) 0.642 9.031 ( -0.000 -2.409 0.000) 2.409 9.039 ( 0.000 -2.774 0.000) 2.774 9.315 ( 0.000 -5.415 0.000) 5.415 9.786 ( 0.000 -1.257 0.000) 1.257 9.862 ( 0.000 -0.220 0.000) 0.220 9.898 ( 0.000 -2.065 0.000) 2.065 10.031 ( 0.000 -0.106 0.000) 0.106 10.269 ( 0.000 1.706 0.000) 1.706 10.374 ( 0.000 1.546 0.000) 1.546 10.383 ( 0.000 1.185 0.000) 1.185 10.396 ( 0.000 0.377 0.000) 0.377 10.763 ( 0.000 3.183 0.000) 3.183 11.999 ( 0.000 0.250 0.000) 0.250 12.011 ( 0.000 -0.369 0.000) 0.369 12.046 ( -0.000 -0.965 0.000) 0.965 12.099 ( 0.000 0.651 0.000) 0.651 13.890 ( 0.000 -1.713 0.000) 1.713 14.006 ( 0.000 -0.320 0.000) 0.320 14.054 ( 0.000 -4.738 0.000) 4.738 14.514 ( 0.000 0.408 0.000) 0.408 15.721 ( 0.000 -2.990 0.000) 2.990 15.868 ( 0.000 -2.135 0.000) 2.135 16.295 ( 0.000 3.109 0.000) 3.109 16.297 ( -0.000 2.896 0.000) 2.896 17.935 ( 0.000 0.695 0.000) 0.695 17.949 ( -0.000 -0.101 0.000) 0.101 18.008 ( 0.000 -0.996 0.000) 0.996 18.093 ( 0.000 -1.000 0.000) 1.000======================= Grid point 201 (40/40) =======================q-point: (-0.50 -0.50 -0.50)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 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 1.65e-04 1.65e-04 1.65e-04 1.65e-04 5.98e-04 5.98e-04 5.98e-04 5.98e-04 5.98e-04 5.98e-04 Number of triplets: 20Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 1.531 ( 0.000 0.000 0.000) 0.000 1.750 ( 0.000 0.000 0.000) 0.000 1.913 ( 0.000 0.000 0.000) 0.000 1.913 ( 0.000 0.000 0.000) 0.000 2.106 ( 0.000 0.000 0.000) 0.000 2.172 ( 0.000 0.000 0.000) 0.000 2.256 ( 0.000 0.000 0.000) 0.000 2.274 ( -0.000 -0.000 0.000) 0.000 2.274 ( 0.000 0.000 0.000) 0.000 2.500 ( 0.000 0.000 0.000) 0.000 2.519 ( 0.000 0.000 0.000) 0.000 2.705 ( 0.000 0.000 0.000) 0.000 2.705 ( 0.000 0.000 0.000) 0.000 2.768 ( 0.000 0.000 -0.000) 0.000 2.991 ( 0.000 0.000 0.000) 0.000 3.014 ( 0.000 0.000 0.000) 0.000 3.069 ( -0.000 -0.000 0.000) 0.000 3.069 ( 0.000 0.000 0.000) 0.000 3.154 ( 0.000 0.000 0.000) 0.000 3.230 ( 0.000 0.000 0.000) 0.000 3.230 ( 0.000 0.000 0.000) 0.000 3.416 ( 0.000 0.000 0.000) 0.000 3.604 ( 0.000 0.000 0.000) 0.000 3.604 ( 0.000 0.000 0.000) 0.000 3.639 ( 0.000 0.000 0.000) 0.000 3.733 ( 0.000 0.000 0.000) 0.000 3.776 ( 0.000 0.000 0.000) 0.000 3.776 ( 0.000 0.000 0.000) 0.000 3.825 ( 0.000 0.000 0.000) 0.000 4.094 ( 0.000 0.000 0.000) 0.000 5.471 ( 0.000 0.000 0.000) 0.000 5.788 ( 0.000 0.000 0.000) 0.000 5.788 ( 0.000 0.000 0.000) 0.000 5.893 ( 0.000 0.000 0.000) 0.000 6.687 ( -0.000 -0.000 0.000) 0.000 6.687 ( 0.000 0.000 0.000) 0.000 6.703 ( -0.000 -0.000 0.000) 0.000 7.028 ( 0.000 0.000 0.000) 0.000 7.056 ( 0.000 0.000 0.000) 0.000 7.056 ( 0.000 0.000 0.000) 0.000 7.187 ( 0.000 0.000 0.000) 0.000 7.271 ( 0.000 0.000 0.000) 0.000 7.318 ( 0.000 0.000 0.000) 0.000 7.318 ( 0.000 0.000 0.000) 0.000 7.509 ( 0.000 0.000 0.000) 0.000 7.541 ( 0.000 0.000 0.000) 0.000 8.537 ( 0.000 0.000 0.000) 0.000 8.537 ( 0.000 0.000 0.000) 0.000 8.673 ( 0.000 0.000 0.000) 0.000 8.702 ( 0.000 0.000 0.000) 0.000 9.003 ( 0.000 0.000 0.000) 0.000 9.003 ( 0.000 0.000 0.000) 0.000 9.254 ( 0.000 0.000 0.000) 0.000 9.770 ( 0.000 0.000 0.000) 0.000 9.857 ( 0.000 0.000 0.000) 0.000 9.857 ( 0.000 0.000 0.000) 0.000 10.040 ( 0.000 0.000 0.000) 0.000 10.289 ( 0.000 0.000 0.000) 0.000 10.398 ( -0.000 -0.000 0.000) 0.000 10.398 ( 0.000 0.000 0.000) 0.000 10.399 ( -0.000 -0.000 0.000) 0.000 10.798 ( 0.000 0.000 0.000) 0.000 12.006 ( 0.000 0.000 0.000) 0.000 12.006 ( 0.000 0.000 0.000) 0.000 12.031 ( -0.000 -0.000 0.000) 0.000 12.106 ( 0.000 0.000 0.000) 0.000 13.871 ( 0.000 0.000 0.000) 0.000 14.001 ( 0.000 0.000 0.000) 0.000 14.001 ( 0.000 0.000 0.000) 0.000 14.515 ( 0.000 0.000 0.000) 0.000 15.690 ( 0.000 0.000 0.000) 0.000 15.845 ( 0.000 0.000 0.000) 0.000 16.329 ( 0.000 0.000 0.000) 0.000 16.329 ( 0.000 0.000 0.000) 0.000 17.944 ( 0.000 0.000 0.000) 0.000 17.944 ( 0.000 0.000 0.000) 0.000 18.000 ( 0.000 0.000 0.000) 0.000 18.080 ( 0.000 0.000 0.000) 0.000=================== End of collection of collisions ===================----------- Thermal conductivity (W/m-k) with tetrahedron method -----------# T(K) xx yy zz yz xz xy #ipm 0.0 0.000 0.000 0.000 0.000 0.000 0.000 3/16848 10.0 443.481 443.481 631.061 -0.000 -0.000 0.000 3/16848 20.0 88.573 88.573 164.329 -0.000 -0.000 0.000 3/16848 30.0 39.476 39.476 71.460 -0.000 -0.000 0.000 3/16848 40.0 24.849 24.849 45.114 -0.000 -0.000 0.000 3/16848 50.0 18.167 18.167 33.114 -0.000 -0.000 0.000 3/16848 60.0 14.305 14.305 26.137 -0.000 -0.000 0.000 3/16848 70.0 11.763 11.763 21.519 -0.000 -0.000 0.000 3/16848 80.0 9.961 9.961 18.229 -0.000 -0.000 0.000 3/16848 90.0 8.618 8.618 15.771 -0.000 -0.000 0.000 3/16848 100.0 7.583 7.583 13.872 -0.000 -0.000 0.000 3/16848 110.0 6.764 6.764 12.365 -0.000 -0.000 0.000 3/16848 120.0 6.101 6.101 11.145 -0.000 -0.000 0.000 3/16848 130.0 5.555 5.555 10.140 -0.000 -0.000 0.000 3/16848 140.0 5.097 5.097 9.298 -0.000 -0.000 0.000 3/16848 150.0 4.710 4.710 8.584 -0.000 -0.000 0.000 3/16848 160.0 4.377 4.377 7.971 -0.000 -0.000 0.000 3/16848 170.0 4.088 4.088 7.440 -0.000 -0.000 0.000 3/16848 180.0 3.836 3.836 6.976 -0.000 -0.000 0.000 3/16848 190.0 3.613 3.613 6.566 -0.000 -0.000 0.000 3/16848 200.0 3.415 3.415 6.203 -0.000 -0.000 0.000 3/16848 210.0 3.238 3.238 5.878 -0.000 -0.000 0.000 3/16848 220.0 3.079 3.079 5.586 -0.000 -0.000 0.000 3/16848 230.0 2.935 2.935 5.322 -0.000 -0.000 0.000 3/16848 240.0 2.804 2.804 5.082 -0.000 -0.000 0.000 3/16848 250.0 2.684 2.684 4.863 -0.000 -0.000 0.000 3/16848 260.0 2.575 2.575 4.663 -0.000 -0.000 0.000 3/16848 270.0 2.474 2.474 4.479 -0.000 -0.000 0.000 3/16848 280.0 2.381 2.381 4.309 -0.000 -0.000 0.000 3/16848 290.0 2.295 2.295 4.152 -0.000 -0.000 0.000 3/16848 300.0 2.215 2.215 4.006 -0.000 -0.000 0.000 3/16848 310.0 2.140 2.140 3.870 -0.000 -0.000 0.000 3/16848 320.0 2.071 2.071 3.743 -0.000 -0.000 0.000 3/16848 330.0 2.006 2.006 3.624 -0.000 -0.000 0.000 3/16848 340.0 1.945 1.945 3.513 -0.000 -0.000 0.000 3/16848 350.0 1.887 1.887 3.409 -0.000 -0.000 0.000 3/16848 360.0 1.833 1.833 3.310 -0.000 -0.000 0.000 3/16848 370.0 1.782 1.782 3.218 -0.000 -0.000 0.000 3/16848 380.0 1.734 1.734 3.130 -0.000 -0.000 0.000 3/16848 390.0 1.688 1.688 3.047 -0.000 -0.000 0.000 3/16848 400.0 1.645 1.645 2.969 -0.000 -0.000 0.000 3/16848 410.0 1.604 1.604 2.894 -0.000 -0.000 0.000 3/16848 420.0 1.565 1.565 2.824 -0.000 -0.000 0.000 3/16848 430.0 1.528 1.528 2.756 -0.000 -0.000 0.000 3/16848 440.0 1.493 1.493 2.692 -0.000 -0.000 0.000 3/16848 450.0 1.459 1.459 2.631 -0.000 -0.000 0.000 3/16848 460.0 1.426 1.426 2.573 -0.000 -0.000 0.000 3/16848 470.0 1.396 1.396 2.517 -0.000 -0.000 0.000 3/16848 480.0 1.366 1.366 2.463 -0.000 -0.000 0.000 3/16848 490.0 1.338 1.338 2.412 -0.000 -0.000 0.000 3/16848 500.0 1.311 1.311 2.363 -0.000 -0.000 0.000 3/16848 510.0 1.285 1.285 2.316 -0.000 -0.000 0.000 3/16848 520.0 1.260 1.260 2.271 -0.000 -0.000 0.000 3/16848 530.0 1.236 1.236 2.227 -0.000 -0.000 0.000 3/16848 540.0 1.212 1.212 2.185 -0.000 -0.000 0.000 3/16848 550.0 1.190 1.190 2.145 -0.000 -0.000 0.000 3/16848 560.0 1.169 1.169 2.106 -0.000 -0.000 0.000 3/16848 570.0 1.148 1.148 2.069 -0.000 -0.000 0.000 3/16848 580.0 1.128 1.128 2.033 -0.000 -0.000 0.000 3/16848 590.0 1.109 1.109 1.998 -0.000 -0.000 0.000 3/16848 600.0 1.090 1.090 1.964 -0.000 -0.000 0.000 3/16848 610.0 1.072 1.072 1.932 -0.000 -0.000 0.000 3/16848 620.0 1.055 1.055 1.900 -0.000 -0.000 0.000 3/16848 630.0 1.038 1.038 1.870 -0.000 -0.000 0.000 3/16848 640.0 1.022 1.022 1.840 -0.000 -0.000 0.000 3/16848 650.0 1.006 1.006 1.812 -0.000 -0.000 0.000 3/16848 660.0 0.990 0.990 1.784 -0.000 -0.000 0.000 3/16848 670.0 0.976 0.976 1.757 -0.000 -0.000 0.000 3/16848 680.0 0.961 0.961 1.731 -0.000 -0.000 0.000 3/16848 690.0 0.947 0.947 1.706 -0.000 -0.000 0.000 3/16848 700.0 0.934 0.934 1.681 -0.000 -0.000 0.000 3/16848 710.0 0.920 0.920 1.658 -0.000 -0.000 0.000 3/16848 720.0 0.908 0.908 1.634 -0.000 -0.000 0.000 3/16848 730.0 0.895 0.895 1.612 -0.000 -0.000 0.000 3/16848 740.0 0.883 0.883 1.590 -0.000 -0.000 0.000 3/16848 750.0 0.871 0.871 1.569 -0.000 -0.000 0.000 3/16848 760.0 0.860 0.860 1.548 -0.000 -0.000 0.000 3/16848 770.0 0.848 0.848 1.528 -0.000 -0.000 0.000 3/16848 780.0 0.838 0.838 1.508 -0.000 -0.000 0.000 3/16848 790.0 0.827 0.827 1.489 -0.000 -0.000 0.000 3/16848 800.0 0.817 0.817 1.470 -0.000 -0.000 0.000 3/16848 810.0 0.806 0.806 1.452 -0.000 -0.000 0.000 3/16848 820.0 0.797 0.797 1.434 -0.000 -0.000 0.000 3/16848 830.0 0.787 0.787 1.417 -0.000 -0.000 0.000 3/16848 840.0 0.778 0.778 1.400 -0.000 -0.000 0.000 3/16848 850.0 0.768 0.768 1.383 -0.000 -0.000 0.000 3/16848 860.0 0.759 0.759 1.367 -0.000 -0.000 0.000 3/16848 870.0 0.751 0.751 1.352 -0.000 -0.000 0.000 3/16848 880.0 0.742 0.742 1.336 -0.000 -0.000 0.000 3/16848 890.0 0.734 0.734 1.321 -0.000 -0.000 0.000 3/16848 900.0 0.726 0.726 1.306 -0.000 -0.000 0.000 3/16848 910.0 0.718 0.718 1.292 -0.000 -0.000 0.000 3/16848 920.0 0.710 0.710 1.278 -0.000 -0.000 0.000 3/16848 930.0 0.702 0.702 1.264 -0.000 -0.000 0.000 3/16848 940.0 0.695 0.695 1.251 -0.000 -0.000 0.000 3/16848 950.0 0.687 0.687 1.237 -0.000 -0.000 0.000 3/16848 960.0 0.680 0.680 1.225 -0.000 -0.000 0.000 3/16848 970.0 0.673 0.673 1.212 -0.000 -0.000 0.000 3/16848 980.0 0.666 0.666 1.200 -0.000 -0.000 0.000 3/16848 990.0 0.660 0.660 1.187 -0.000 -0.000 0.000 3/16848 1000.0 0.653 0.653 1.176 -0.000 -0.000 0.000 3/16848Thermal conductivity related properties were written into "kappa-m666.hdf5".Summary of calculation was written in "phono3py.yaml".-------------------------[time 2026-01-08 08:47:37]------------------------- _ ___ _ __ __| | / _ \ '_ \ / _` | | __/ | | | (_| | \___|_| |_|\__,_|