# Fileset [LTC-calc.log](https://mdr.nims.go.jp/filesets/0708a4d0-e6d7-4ddb-90c3-5e950021a0f9/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 KSn2Br5 / I4/mcm (140) / materials id 23541](https://mdr.nims.go.jp/datasets/827afeff-78a8-4e50-afff-0f26c7d7e958) ## Fulltext ------------------------------------ calculate fc2 ------------------------------------ _ _ __ | |__ ___ _ __ ___ _ __ _ _ | '_ \| '_ \ / _ \| '_ \ / _ \ | '_ \| | | | | |_) | | | | (_) | | | | (_) || |_) | |_| | | .__/|_| |_|\___/|_| |_|\___(_) .__/ \__, | |_| |_| |___/ 2.47.1-------------------------[time 2026-01-08 05:29:04]-------------------------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: [-0.5 0.5 0.5] [ 0.5 -0.5 0.5] [ 0.5 0.5 -0.5]Spacegroup: I4/mcm (140)Number of symmetry operations in supercell: 128------------------------------ primitive cell ------------------------------Lattice vectors: a -4.078834604999999 4.078834604999999 7.224666005000000 b 4.078834604999999 -4.078834604999999 7.224666005000000 c 4.078834604999999 4.078834604999999 -7.224666005000000Atomic positions (fractional): *1 K 0.25000000000000 0.25000000000000 0.00000000000000 39.098 2 K 0.75000000000000 0.75000000000000 0.00000000000000 39.098 *3 Br 0.29579275378573 0.79579275378573 0.81946576692788 79.904 4 Br 0.70420724621427 0.20420724621427 0.18053423307212 79.904 5 Br 0.97632698685785 0.47632698685785 0.18053423307212 79.904 6 Br 0.02367301314215 0.52367301314215 0.81946576692788 79.904 *7 Br 0.00000000000000 0.00000000000000 0.00000000000000 79.904 8 Br 0.50000000000000 0.50000000000000 0.00000000000000 79.904 9 Br 0.52367301314215 0.70420724621427 0.50000000000000 79.904 10 Br 0.47632698685785 0.29579275378573 0.50000000000000 79.904 11 Br 0.20420724621427 0.02367301314215 0.50000000000000 79.904 12 Br 0.79579275378573 0.97632698685785 0.50000000000000 79.904 *13 Sn 0.66573381235766 0.16573381235766 0.83146762471532 118.710 14 Sn 0.33426618764234 0.83426618764234 0.16853237528468 118.710 15 Sn 0.83426618764234 0.66573381235766 0.50000000000000 118.710 16 Sn 0.16573381235766 0.33426618764234 0.50000000000000 118.710-------------------------------- unit cell ---------------------------------Lattice vectors: a 8.157669209999998 0.000000000000000 0.000000000000000 b 0.000000000000000 8.157669209999998 0.000000000000000 c 0.000000000000000 0.000000000000000 14.449332009999999Atomic positions (fractional): *1 K 0.00000000000000 0.00000000000000 0.25000000000000 39.098 > 1 2 K 0.50000000000000 0.50000000000000 0.25000000000000 39.098 > 2 3 K 0.50000000000000 0.50000000000000 0.75000000000000 39.098 > 1 4 K 0.00000000000000 0.00000000000000 0.75000000000000 39.098 > 2 *5 Br 0.65973288346394 0.15973288346394 0.13605987032179 79.904 > 3 6 Br 0.84026711653606 0.34026711653606 0.36394012967821 79.904 > 4 7 Br 0.34026711653606 0.84026711653606 0.13605987032179 79.904 > 5 8 Br 0.15973288346394 0.65973288346394 0.36394012967821 79.904 > 6 *9 Br 0.00000000000000 0.00000000000000 0.00000000000000 79.904 > 7 10 Br 0.50000000000000 0.50000000000000 0.00000000000000 79.904 > 8 11 Br 0.34026711653606 0.15973288346394 0.36394012967821 79.904 > 9 12 Br 0.15973288346394 0.34026711653606 0.13605987032179 79.904 > 10 13 Br 0.65973288346394 0.84026711653606 0.36394012967821 79.904 > 11 14 Br 0.84026711653606 0.65973288346394 0.13605987032179 79.904 > 12 15 Br 0.15973288346394 0.65973288346394 0.63605987032179 79.904 > 3 16 Br 0.34026711653606 0.84026711653606 0.86394012967821 79.904 > 4 17 Br 0.84026711653606 0.34026711653606 0.63605987032179 79.904 > 5 18 Br 0.65973288346394 0.15973288346394 0.86394012967821 79.904 > 6 19 Br 0.50000000000000 0.50000000000000 0.50000000000000 79.904 > 7 20 Br 0.00000000000000 0.00000000000000 0.50000000000000 79.904 > 8 21 Br 0.84026711653606 0.65973288346394 0.86394012967821 79.904 > 9 22 Br 0.65973288346394 0.84026711653606 0.63605987032179 79.904 > 10 23 Br 0.15973288346394 0.34026711653606 0.86394012967821 79.904 > 11 24 Br 0.34026711653606 0.15973288346394 0.63605987032179 79.904 > 12 *25 Sn 0.16573381235766 0.66573381235766 0.00000000000000 118.710 > 13 26 Sn 0.83426618764234 0.33426618764234 0.00000000000000 118.710 > 14 27 Sn 0.66573381235766 0.83426618764234 0.00000000000000 118.710 > 15 28 Sn 0.33426618764234 0.16573381235766 0.00000000000000 118.710 > 16 29 Sn 0.66573381235766 0.16573381235766 0.50000000000000 118.710 > 13 30 Sn 0.33426618764234 0.83426618764234 0.50000000000000 118.710 > 14 31 Sn 0.16573381235766 0.33426618764234 0.50000000000000 118.710 > 15 32 Sn 0.83426618764234 0.66573381235766 0.50000000000000 118.710 > 16-------------------------------- super cell --------------------------------Lattice vectors: a 16.315338419999996 0.000000000000000 0.000000000000000 b 0.000000000000000 16.315338419999996 0.000000000000000 c 0.000000000000000 0.000000000000000 14.449332009999999Atomic positions (fractional): *1 K 0.00000000000000 0.00000000000000 0.25000000000000 39.098 > 1 2 K 0.50000000000000 0.00000000000000 0.25000000000000 39.098 > 1 3 K 0.00000000000000 0.50000000000000 0.25000000000000 39.098 > 1 4 K 0.50000000000000 0.50000000000000 0.25000000000000 39.098 > 1 5 K 0.25000000000000 0.25000000000000 0.25000000000000 39.098 > 2 6 K 0.75000000000000 0.25000000000000 0.25000000000000 39.098 > 2 7 K 0.25000000000000 0.75000000000000 0.25000000000000 39.098 > 2 8 K 0.75000000000000 0.75000000000000 0.25000000000000 39.098 > 2 9 K 0.25000000000000 0.25000000000000 0.75000000000000 39.098 > 1 10 K 0.75000000000000 0.25000000000000 0.75000000000000 39.098 > 1 11 K 0.25000000000000 0.75000000000000 0.75000000000000 39.098 > 1 12 K 0.75000000000000 0.75000000000000 0.75000000000000 39.098 > 1 13 K 0.00000000000000 0.00000000000000 0.75000000000000 39.098 > 2 14 K 0.50000000000000 0.00000000000000 0.75000000000000 39.098 > 2 15 K 0.00000000000000 0.50000000000000 0.75000000000000 39.098 > 2 16 K 0.50000000000000 0.50000000000000 0.75000000000000 39.098 > 2 *17 Br 0.32986644173197 0.07986644173197 0.13605987032179 79.904 > 3 18 Br 0.82986644173197 0.07986644173197 0.13605987032179 79.904 > 3 19 Br 0.32986644173197 0.57986644173197 0.13605987032179 79.904 > 3 20 Br 0.82986644173197 0.57986644173197 0.13605987032179 79.904 > 3 21 Br 0.42013355826803 0.17013355826803 0.36394012967821 79.904 > 4 22 Br 0.92013355826803 0.17013355826803 0.36394012967821 79.904 > 4 23 Br 0.42013355826803 0.67013355826803 0.36394012967821 79.904 > 4 24 Br 0.92013355826803 0.67013355826803 0.36394012967821 79.904 > 4 25 Br 0.17013355826803 0.42013355826803 0.13605987032179 79.904 > 5 26 Br 0.67013355826803 0.42013355826803 0.13605987032179 79.904 > 5 27 Br 0.17013355826803 0.92013355826803 0.13605987032179 79.904 > 5 28 Br 0.67013355826803 0.92013355826803 0.13605987032179 79.904 > 5 29 Br 0.07986644173197 0.32986644173197 0.36394012967821 79.904 > 6 30 Br 0.57986644173197 0.32986644173197 0.36394012967821 79.904 > 6 31 Br 0.07986644173197 0.82986644173197 0.36394012967821 79.904 > 6 32 Br 0.57986644173197 0.82986644173197 0.36394012967821 79.904 > 6 *33 Br 0.00000000000000 0.00000000000000 0.00000000000000 79.904 > 7 34 Br 0.50000000000000 0.00000000000000 0.00000000000000 79.904 > 7 35 Br 0.00000000000000 0.50000000000000 0.00000000000000 79.904 > 7 36 Br 0.50000000000000 0.50000000000000 0.00000000000000 79.904 > 7 37 Br 0.25000000000000 0.25000000000000 0.00000000000000 79.904 > 8 38 Br 0.75000000000000 0.25000000000000 0.00000000000000 79.904 > 8 39 Br 0.25000000000000 0.75000000000000 0.00000000000000 79.904 > 8 40 Br 0.75000000000000 0.75000000000000 0.00000000000000 79.904 > 8 41 Br 0.17013355826803 0.07986644173197 0.36394012967821 79.904 > 9 42 Br 0.67013355826803 0.07986644173197 0.36394012967821 79.904 > 9 43 Br 0.17013355826803 0.57986644173197 0.36394012967821 79.904 > 9 44 Br 0.67013355826803 0.57986644173197 0.36394012967821 79.904 > 9 45 Br 0.07986644173197 0.17013355826803 0.13605987032179 79.904 > 10 46 Br 0.57986644173197 0.17013355826803 0.13605987032179 79.904 > 10 47 Br 0.07986644173197 0.67013355826803 0.13605987032179 79.904 > 10 48 Br 0.57986644173197 0.67013355826803 0.13605987032179 79.904 > 10 49 Br 0.32986644173197 0.42013355826803 0.36394012967821 79.904 > 11 50 Br 0.82986644173197 0.42013355826803 0.36394012967821 79.904 > 11 51 Br 0.32986644173197 0.92013355826803 0.36394012967821 79.904 > 11 52 Br 0.82986644173197 0.92013355826803 0.36394012967821 79.904 > 11 53 Br 0.42013355826803 0.32986644173197 0.13605987032179 79.904 > 12 54 Br 0.92013355826803 0.32986644173197 0.13605987032179 79.904 > 12 55 Br 0.42013355826803 0.82986644173197 0.13605987032179 79.904 > 12 56 Br 0.92013355826803 0.82986644173197 0.13605987032179 79.904 > 12 57 Br 0.07986644173197 0.32986644173197 0.63605987032179 79.904 > 3 58 Br 0.57986644173197 0.32986644173197 0.63605987032179 79.904 > 3 59 Br 0.07986644173197 0.82986644173197 0.63605987032179 79.904 > 3 60 Br 0.57986644173197 0.82986644173197 0.63605987032179 79.904 > 3 61 Br 0.17013355826803 0.42013355826803 0.86394012967821 79.904 > 4 62 Br 0.67013355826803 0.42013355826803 0.86394012967821 79.904 > 4 63 Br 0.17013355826803 0.92013355826803 0.86394012967821 79.904 > 4 64 Br 0.67013355826803 0.92013355826803 0.86394012967821 79.904 > 4 65 Br 0.42013355826803 0.17013355826803 0.63605987032179 79.904 > 5 66 Br 0.92013355826803 0.17013355826803 0.63605987032179 79.904 > 5 67 Br 0.42013355826803 0.67013355826803 0.63605987032179 79.904 > 5 68 Br 0.92013355826803 0.67013355826803 0.63605987032179 79.904 > 5 69 Br 0.32986644173197 0.07986644173197 0.86394012967821 79.904 > 6 70 Br 0.82986644173197 0.07986644173197 0.86394012967821 79.904 > 6 71 Br 0.32986644173197 0.57986644173197 0.86394012967821 79.904 > 6 72 Br 0.82986644173197 0.57986644173197 0.86394012967821 79.904 > 6 73 Br 0.25000000000000 0.25000000000000 0.50000000000000 79.904 > 7 74 Br 0.75000000000000 0.25000000000000 0.50000000000000 79.904 > 7 75 Br 0.25000000000000 0.75000000000000 0.50000000000000 79.904 > 7 76 Br 0.75000000000000 0.75000000000000 0.50000000000000 79.904 > 7 77 Br 0.00000000000000 0.00000000000000 0.50000000000000 79.904 > 8 78 Br 0.50000000000000 0.00000000000000 0.50000000000000 79.904 > 8 79 Br 0.00000000000000 0.50000000000000 0.50000000000000 79.904 > 8 80 Br 0.50000000000000 0.50000000000000 0.50000000000000 79.904 > 8 81 Br 0.42013355826803 0.32986644173197 0.86394012967821 79.904 > 9 82 Br 0.92013355826803 0.32986644173197 0.86394012967821 79.904 > 9 83 Br 0.42013355826803 0.82986644173197 0.86394012967821 79.904 > 9 84 Br 0.92013355826803 0.82986644173197 0.86394012967821 79.904 > 9 85 Br 0.32986644173197 0.42013355826803 0.63605987032179 79.904 > 10 86 Br 0.82986644173197 0.42013355826803 0.63605987032179 79.904 > 10 87 Br 0.32986644173197 0.92013355826803 0.63605987032179 79.904 > 10 88 Br 0.82986644173197 0.92013355826803 0.63605987032179 79.904 > 10 89 Br 0.07986644173197 0.17013355826803 0.86394012967821 79.904 > 11 90 Br 0.57986644173197 0.17013355826803 0.86394012967821 79.904 > 11 91 Br 0.07986644173197 0.67013355826803 0.86394012967821 79.904 > 11 92 Br 0.57986644173197 0.67013355826803 0.86394012967821 79.904 > 11 93 Br 0.17013355826803 0.07986644173197 0.63605987032179 79.904 > 12 94 Br 0.67013355826803 0.07986644173197 0.63605987032179 79.904 > 12 95 Br 0.17013355826803 0.57986644173197 0.63605987032179 79.904 > 12 96 Br 0.67013355826803 0.57986644173197 0.63605987032179 79.904 > 12 *97 Sn 0.08286690617883 0.33286690617883 0.00000000000000 118.710 > 13 98 Sn 0.58286690617883 0.33286690617883 0.00000000000000 118.710 > 13 99 Sn 0.08286690617883 0.83286690617883 0.00000000000000 118.710 > 13 100 Sn 0.58286690617883 0.83286690617883 0.00000000000000 118.710 > 13 101 Sn 0.41713309382117 0.16713309382117 0.00000000000000 118.710 > 14 102 Sn 0.91713309382117 0.16713309382117 0.00000000000000 118.710 > 14 103 Sn 0.41713309382117 0.66713309382117 0.00000000000000 118.710 > 14 104 Sn 0.91713309382117 0.66713309382117 0.00000000000000 118.710 > 14 105 Sn 0.33286690617883 0.41713309382117 0.00000000000000 118.710 > 15 106 Sn 0.83286690617883 0.41713309382117 0.00000000000000 118.710 > 15 107 Sn 0.33286690617883 0.91713309382117 0.00000000000000 118.710 > 15 108 Sn 0.83286690617883 0.91713309382117 0.00000000000000 118.710 > 15 109 Sn 0.16713309382117 0.08286690617883 0.00000000000000 118.710 > 16 110 Sn 0.66713309382117 0.08286690617883 0.00000000000000 118.710 > 16 111 Sn 0.16713309382117 0.58286690617883 0.00000000000000 118.710 > 16 112 Sn 0.66713309382117 0.58286690617883 0.00000000000000 118.710 > 16 113 Sn 0.33286690617883 0.08286690617883 0.50000000000000 118.710 > 13 114 Sn 0.83286690617883 0.08286690617883 0.50000000000000 118.710 > 13 115 Sn 0.33286690617883 0.58286690617883 0.50000000000000 118.710 > 13 116 Sn 0.83286690617883 0.58286690617883 0.50000000000000 118.710 > 13 117 Sn 0.16713309382117 0.41713309382117 0.50000000000000 118.710 > 14 118 Sn 0.66713309382117 0.41713309382117 0.50000000000000 118.710 > 14 119 Sn 0.16713309382117 0.91713309382117 0.50000000000000 118.710 > 14 120 Sn 0.66713309382117 0.91713309382117 0.50000000000000 118.710 > 14 121 Sn 0.08286690617883 0.16713309382117 0.50000000000000 118.710 > 15 122 Sn 0.58286690617883 0.16713309382117 0.50000000000000 118.710 > 15 123 Sn 0.08286690617883 0.66713309382117 0.50000000000000 118.710 > 15 124 Sn 0.58286690617883 0.66713309382117 0.50000000000000 118.710 > 15 125 Sn 0.41713309382117 0.33286690617883 0.50000000000000 118.710 > 16 126 Sn 0.91713309382117 0.33286690617883 0.50000000000000 118.710 > 16 127 Sn 0.41713309382117 0.83286690617883 0.50000000000000 118.710 > 16 128 Sn 0.91713309382117 0.83286690617883 0.50000000000000 118.710 > 16----------------------------------------------------------------------------NAC parameters were read from "phonopy_mlp_eval_fc2_dataset.yaml.xz".--------------------------- Dielectric constant ---------------------------- 6.1054081 0.0000000 0.0000000 0.0000000 6.1054081 0.0000000 0.0000000 0.0000000 4.2751374-------------------------- Born effective charges -------------------------- 1 K 1.2746098 0.0000000 0.0000000 0.0000000 1.2746098 0.0000000 0.0000000 0.0000000 1.7182673 2 K 1.2746098 0.0000000 0.0000000 0.0000000 1.2746098 0.0000000 0.0000000 0.0000000 1.7182673 3 Br -1.7664643 -0.2661423 0.2007314 -0.2661423 -1.7664643 0.2007314 0.0757482 0.0757482 -1.3529844 4 Br -1.7664643 -0.2661423 0.2007314 -0.2661423 -1.7664643 0.2007314 0.0757482 0.0757482 -1.3529844 5 Br -1.7664643 -0.2661423 -0.2007314 -0.2661423 -1.7664643 -0.2007314 -0.0757482 -0.0757482 -1.3529844 6 Br -1.7664643 -0.2661423 -0.2007314 -0.2661423 -1.7664643 -0.2007314 -0.0757482 -0.0757482 -1.3529844 7 Br -2.9995158 0.2838202 0.0000000 -0.2838202 -2.9995158 0.0000000 0.0000000 0.0000000 -0.4436099 8 Br -2.9995158 -0.2838202 0.0000000 0.2838202 -2.9995158 0.0000000 0.0000000 0.0000000 -0.4436099 9 Br -1.7664643 0.2661423 0.2007314 0.2661423 -1.7664643 -0.2007314 0.0757482 -0.0757482 -1.3529844 10 Br -1.7664643 0.2661423 0.2007314 0.2661423 -1.7664643 -0.2007314 0.0757482 -0.0757482 -1.3529844 11 Br -1.7664643 0.2661423 -0.2007314 0.2661423 -1.7664643 0.2007314 -0.0757482 0.0757482 -1.3529844 12 Br -1.7664643 0.2661423 -0.2007314 0.2661423 -1.7664643 0.2007314 -0.0757482 0.0757482 -1.3529844 13 Sn 4.3953816 -0.0994676 0.0000000 -0.0994676 4.3953816 0.0000000 0.0000000 0.0000000 2.0686401 14 Sn 4.3953816 -0.0994676 0.0000000 -0.0994676 4.3953816 0.0000000 0.0000000 0.0000000 2.0686401 15 Sn 4.3953816 0.0994676 0.0000000 0.0994676 4.3953816 0.0000000 0.0000000 0.0000000 2.0686401 16 Sn 4.3953816 0.0994676 0.0000000 0.0994676 4.3953816 0.0000000 0.0000000 0.0000000 2.0686401----------------------------------------------------------------------------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: 384/384Permutation basis: 11568/11568Construct permutation basis matrix.Finding block diagonal structure in projector.Using scipy connected_components.Rank of projector: 689Number of blocks in projector: 689Finding block diagonal structure in projector.Using scipy connected_components.Number of blocks in projector (Sum rule): 4--- Eigsh_solver_block: 1 / 4 ---Block_size: 214Use standard eigh solver.--- Eigsh_solver_block: 2 / 4 ---Block_size: 193Use standard eigh solver.--- Eigsh_solver_block: 3 / 4 ---Block_size: 163Use standard eigh solver.--- Eigsh_solver_block: 4 / 4 ---Block_size: 119Use standard eigh solver.Tree of FC basis block matrices:- (689, 676), data: False|-- (119, 115), data: True|-- (163, 160), data: True|-- (193, 189), data: True|-- (214, 212), data: True-----Solver_atoms: 1 -- 128 / 128Time (Solver_compr_matrix_reshape): 0.007Solver_block: 100 / 160 - Time: 0.671Solver_block: 160 / 160 - Time: 0.454Solver: Calculate X.T @ X and X.T @ y (disp @ compr @ eigvecs).T @ (disp @ compr @ eigvecs): 1.143--------------------------------- Symfc end --------------------------------Max drift of force constants: 0.00000000 (yy) 0.00000000 (yy) Permutation basis: 384/384Permutation basis: 11568/11568Construct permutation basis matrix.Finding block diagonal structure in projector.Using scipy connected_components.Rank of projector: 689Number of blocks in projector: 689Finding block diagonal structure in projector.Using scipy connected_components.Number of blocks in projector (Sum rule): 4--- Eigsh_solver_block: 1 / 4 ---Block_size: 214Use standard eigh solver.--- Eigsh_solver_block: 2 / 4 ---Block_size: 193Use standard eigh solver.--- Eigsh_solver_block: 3 / 4 ---Block_size: 163Use standard eigh solver.--- Eigsh_solver_block: 4 / 4 ---Block_size: 119Use standard eigh solver.Tree of FC basis block matrices:- (689, 676), data: False|-- (119, 115), data: True|-- (163, 160), data: True|-- (193, 189), data: True|-- (214, 212), 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 05:29:13]------------------------- _ ___ _ __ __| | / _ \ '_ \ / _` | | __/ | | | (_| | \___|_| |_|\__,_|---------------------------------- calculate fc3 ----------------------------------- _ _____ _ __ | |__ ___ _ __ ___|___ / _ __ _ _ | '_ \| '_ \ / _ \| '_ \ / _ \ |_ \| '_ \| | | | | |_) | | | | (_) | | | | (_) |__) | |_) | |_| | | .__/|_| |_|\___/|_| |_|\___/____/| .__/ \__, | |_| |_| |___/ 3.23.0-------------------------[time 2026-01-08 05:29:13]-------------------------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: [-0.5 0.5 0.5] [ 0.5 -0.5 0.5] [ 0.5 0.5 -0.5]Spacegroup: I4/mcm (140)------------------------------ primitive cell ------------------------------Lattice vectors: a -4.078834604999999 4.078834604999999 7.224666005000000 b 4.078834604999999 -4.078834604999999 7.224666005000000 c 4.078834604999999 4.078834604999999 -7.224666005000000Atomic positions (fractional): 1 K 0.25000000000000 0.25000000000000 0.00000000000000 39.098 2 K 0.75000000000000 0.75000000000000 0.00000000000000 39.098 3 Br 0.29579275378573 0.79579275378573 0.81946576692788 79.904 4 Br 0.70420724621427 0.20420724621427 0.18053423307212 79.904 5 Br 0.97632698685785 0.47632698685785 0.18053423307212 79.904 6 Br 0.02367301314215 0.52367301314215 0.81946576692788 79.904 7 Br 0.00000000000000 0.00000000000000 0.00000000000000 79.904 8 Br 0.50000000000000 0.50000000000000 0.00000000000000 79.904 9 Br 0.52367301314215 0.70420724621427 0.50000000000000 79.904 10 Br 0.47632698685785 0.29579275378573 0.50000000000000 79.904 11 Br 0.20420724621427 0.02367301314215 0.50000000000000 79.904 12 Br 0.79579275378573 0.97632698685785 0.50000000000000 79.904 13 Sn 0.66573381235766 0.16573381235766 0.83146762471532 118.710 14 Sn 0.33426618764234 0.83426618764234 0.16853237528468 118.710 15 Sn 0.83426618764234 0.66573381235766 0.50000000000000 118.710 16 Sn 0.16573381235766 0.33426618764234 0.50000000000000 118.710-------------------------------- supercell ---------------------------------Lattice vectors: a 16.315338419999996 0.000000000000000 0.000000000000000 b 0.000000000000000 16.315338419999996 0.000000000000000 c 0.000000000000000 0.000000000000000 14.449332009999999Atomic positions (fractional): 1 K 0.00000000000000 0.00000000000000 0.25000000000000 39.098 > 1 2 K 0.50000000000000 0.00000000000000 0.25000000000000 39.098 > 1 3 K 0.00000000000000 0.50000000000000 0.25000000000000 39.098 > 1 4 K 0.50000000000000 0.50000000000000 0.25000000000000 39.098 > 1 5 K 0.25000000000000 0.25000000000000 0.25000000000000 39.098 > 5 6 K 0.75000000000000 0.25000000000000 0.25000000000000 39.098 > 5 7 K 0.25000000000000 0.75000000000000 0.25000000000000 39.098 > 5 8 K 0.75000000000000 0.75000000000000 0.25000000000000 39.098 > 5 9 K 0.25000000000000 0.25000000000000 0.75000000000000 39.098 > 1 10 K 0.75000000000000 0.25000000000000 0.75000000000000 39.098 > 1 11 K 0.25000000000000 0.75000000000000 0.75000000000000 39.098 > 1 12 K 0.75000000000000 0.75000000000000 0.75000000000000 39.098 > 1 13 K 0.00000000000000 0.00000000000000 0.75000000000000 39.098 > 5 14 K 0.50000000000000 0.00000000000000 0.75000000000000 39.098 > 5 15 K 0.00000000000000 0.50000000000000 0.75000000000000 39.098 > 5 16 K 0.50000000000000 0.50000000000000 0.75000000000000 39.098 > 5 17 Br 0.32986644173197 0.07986644173197 0.13605987032179 79.904 > 17 18 Br 0.82986644173197 0.07986644173197 0.13605987032179 79.904 > 17 19 Br 0.32986644173197 0.57986644173197 0.13605987032179 79.904 > 17 20 Br 0.82986644173197 0.57986644173197 0.13605987032179 79.904 > 17 21 Br 0.42013355826803 0.17013355826803 0.36394012967821 79.904 > 21 22 Br 0.92013355826803 0.17013355826803 0.36394012967821 79.904 > 21 23 Br 0.42013355826803 0.67013355826803 0.36394012967821 79.904 > 21 24 Br 0.92013355826803 0.67013355826803 0.36394012967821 79.904 > 21 25 Br 0.17013355826803 0.42013355826803 0.13605987032179 79.904 > 25 26 Br 0.67013355826803 0.42013355826803 0.13605987032179 79.904 > 25 27 Br 0.17013355826803 0.92013355826803 0.13605987032179 79.904 > 25 28 Br 0.67013355826803 0.92013355826803 0.13605987032179 79.904 > 25 29 Br 0.07986644173197 0.32986644173197 0.36394012967821 79.904 > 29 30 Br 0.57986644173197 0.32986644173197 0.36394012967821 79.904 > 29 31 Br 0.07986644173197 0.82986644173197 0.36394012967821 79.904 > 29 32 Br 0.57986644173197 0.82986644173197 0.36394012967821 79.904 > 29 33 Br 0.00000000000000 0.00000000000000 0.00000000000000 79.904 > 33 34 Br 0.50000000000000 0.00000000000000 0.00000000000000 79.904 > 33 35 Br 0.00000000000000 0.50000000000000 0.00000000000000 79.904 > 33 36 Br 0.50000000000000 0.50000000000000 0.00000000000000 79.904 > 33 37 Br 0.25000000000000 0.25000000000000 0.00000000000000 79.904 > 37 38 Br 0.75000000000000 0.25000000000000 0.00000000000000 79.904 > 37 39 Br 0.25000000000000 0.75000000000000 0.00000000000000 79.904 > 37 40 Br 0.75000000000000 0.75000000000000 0.00000000000000 79.904 > 37 41 Br 0.17013355826803 0.07986644173197 0.36394012967821 79.904 > 41 42 Br 0.67013355826803 0.07986644173197 0.36394012967821 79.904 > 41 43 Br 0.17013355826803 0.57986644173197 0.36394012967821 79.904 > 41 44 Br 0.67013355826803 0.57986644173197 0.36394012967821 79.904 > 41 45 Br 0.07986644173197 0.17013355826803 0.13605987032179 79.904 > 45 46 Br 0.57986644173197 0.17013355826803 0.13605987032179 79.904 > 45 47 Br 0.07986644173197 0.67013355826803 0.13605987032179 79.904 > 45 48 Br 0.57986644173197 0.67013355826803 0.13605987032179 79.904 > 45 49 Br 0.32986644173197 0.42013355826803 0.36394012967821 79.904 > 49 50 Br 0.82986644173197 0.42013355826803 0.36394012967821 79.904 > 49 51 Br 0.32986644173197 0.92013355826803 0.36394012967821 79.904 > 49 52 Br 0.82986644173197 0.92013355826803 0.36394012967821 79.904 > 49 53 Br 0.42013355826803 0.32986644173197 0.13605987032179 79.904 > 53 54 Br 0.92013355826803 0.32986644173197 0.13605987032179 79.904 > 53 55 Br 0.42013355826803 0.82986644173197 0.13605987032179 79.904 > 53 56 Br 0.92013355826803 0.82986644173197 0.13605987032179 79.904 > 53 57 Br 0.07986644173197 0.32986644173197 0.63605987032179 79.904 > 17 58 Br 0.57986644173197 0.32986644173197 0.63605987032179 79.904 > 17 59 Br 0.07986644173197 0.82986644173197 0.63605987032179 79.904 > 17 60 Br 0.57986644173197 0.82986644173197 0.63605987032179 79.904 > 17 61 Br 0.17013355826803 0.42013355826803 0.86394012967821 79.904 > 21 62 Br 0.67013355826803 0.42013355826803 0.86394012967821 79.904 > 21 63 Br 0.17013355826803 0.92013355826803 0.86394012967821 79.904 > 21 64 Br 0.67013355826803 0.92013355826803 0.86394012967821 79.904 > 21 65 Br 0.42013355826803 0.17013355826803 0.63605987032179 79.904 > 25 66 Br 0.92013355826803 0.17013355826803 0.63605987032179 79.904 > 25 67 Br 0.42013355826803 0.67013355826803 0.63605987032179 79.904 > 25 68 Br 0.92013355826803 0.67013355826803 0.63605987032179 79.904 > 25 69 Br 0.32986644173197 0.07986644173197 0.86394012967821 79.904 > 29 70 Br 0.82986644173197 0.07986644173197 0.86394012967821 79.904 > 29 71 Br 0.32986644173197 0.57986644173197 0.86394012967821 79.904 > 29 72 Br 0.82986644173197 0.57986644173197 0.86394012967821 79.904 > 29 73 Br 0.25000000000000 0.25000000000000 0.50000000000000 79.904 > 33 74 Br 0.75000000000000 0.25000000000000 0.50000000000000 79.904 > 33 75 Br 0.25000000000000 0.75000000000000 0.50000000000000 79.904 > 33 76 Br 0.75000000000000 0.75000000000000 0.50000000000000 79.904 > 33 77 Br 0.00000000000000 0.00000000000000 0.50000000000000 79.904 > 37 78 Br 0.50000000000000 0.00000000000000 0.50000000000000 79.904 > 37 79 Br 0.00000000000000 0.50000000000000 0.50000000000000 79.904 > 37 80 Br 0.50000000000000 0.50000000000000 0.50000000000000 79.904 > 37 81 Br 0.42013355826803 0.32986644173197 0.86394012967821 79.904 > 41 82 Br 0.92013355826803 0.32986644173197 0.86394012967821 79.904 > 41 83 Br 0.42013355826803 0.82986644173197 0.86394012967821 79.904 > 41 84 Br 0.92013355826803 0.82986644173197 0.86394012967821 79.904 > 41 85 Br 0.32986644173197 0.42013355826803 0.63605987032179 79.904 > 45 86 Br 0.82986644173197 0.42013355826803 0.63605987032179 79.904 > 45 87 Br 0.32986644173197 0.92013355826803 0.63605987032179 79.904 > 45 88 Br 0.82986644173197 0.92013355826803 0.63605987032179 79.904 > 45 89 Br 0.07986644173197 0.17013355826803 0.86394012967821 79.904 > 49 90 Br 0.57986644173197 0.17013355826803 0.86394012967821 79.904 > 49 91 Br 0.07986644173197 0.67013355826803 0.86394012967821 79.904 > 49 92 Br 0.57986644173197 0.67013355826803 0.86394012967821 79.904 > 49 93 Br 0.17013355826803 0.07986644173197 0.63605987032179 79.904 > 53 94 Br 0.67013355826803 0.07986644173197 0.63605987032179 79.904 > 53 95 Br 0.17013355826803 0.57986644173197 0.63605987032179 79.904 > 53 96 Br 0.67013355826803 0.57986644173197 0.63605987032179 79.904 > 53 97 Sn 0.08286690617883 0.33286690617883 0.00000000000000 118.710 > 97 98 Sn 0.58286690617883 0.33286690617883 0.00000000000000 118.710 > 97 99 Sn 0.08286690617883 0.83286690617883 0.00000000000000 118.710 > 97 100 Sn 0.58286690617883 0.83286690617883 0.00000000000000 118.710 > 97 101 Sn 0.41713309382117 0.16713309382117 0.00000000000000 118.710 > 101 102 Sn 0.91713309382117 0.16713309382117 0.00000000000000 118.710 > 101 103 Sn 0.41713309382117 0.66713309382117 0.00000000000000 118.710 > 101 104 Sn 0.91713309382117 0.66713309382117 0.00000000000000 118.710 > 101 105 Sn 0.33286690617883 0.41713309382117 0.00000000000000 118.710 > 105 106 Sn 0.83286690617883 0.41713309382117 0.00000000000000 118.710 > 105 107 Sn 0.33286690617883 0.91713309382117 0.00000000000000 118.710 > 105 108 Sn 0.83286690617883 0.91713309382117 0.00000000000000 118.710 > 105 109 Sn 0.16713309382117 0.08286690617883 0.00000000000000 118.710 > 109 110 Sn 0.66713309382117 0.08286690617883 0.00000000000000 118.710 > 109 111 Sn 0.16713309382117 0.58286690617883 0.00000000000000 118.710 > 109 112 Sn 0.66713309382117 0.58286690617883 0.00000000000000 118.710 > 109 113 Sn 0.33286690617883 0.08286690617883 0.50000000000000 118.710 > 97 114 Sn 0.83286690617883 0.08286690617883 0.50000000000000 118.710 > 97 115 Sn 0.33286690617883 0.58286690617883 0.50000000000000 118.710 > 97 116 Sn 0.83286690617883 0.58286690617883 0.50000000000000 118.710 > 97 117 Sn 0.16713309382117 0.41713309382117 0.50000000000000 118.710 > 101 118 Sn 0.66713309382117 0.41713309382117 0.50000000000000 118.710 > 101 119 Sn 0.16713309382117 0.91713309382117 0.50000000000000 118.710 > 101 120 Sn 0.66713309382117 0.91713309382117 0.50000000000000 118.710 > 101 121 Sn 0.08286690617883 0.16713309382117 0.50000000000000 118.710 > 105 122 Sn 0.58286690617883 0.16713309382117 0.50000000000000 118.710 > 105 123 Sn 0.08286690617883 0.66713309382117 0.50000000000000 118.710 > 105 124 Sn 0.58286690617883 0.66713309382117 0.50000000000000 118.710 > 105 125 Sn 0.41713309382117 0.33286690617883 0.50000000000000 118.710 > 109 126 Sn 0.91713309382117 0.33286690617883 0.50000000000000 118.710 > 109 127 Sn 0.41713309382117 0.83286690617883 0.50000000000000 118.710 > 109 128 Sn 0.91713309382117 0.83286690617883 0.50000000000000 118.710 > 109----------------------------------------------------------------------------NAC parameters were read from "phono3py_mlp_eval_fc3_disp.yaml.xz".--------------------------- Dielectric constant ---------------------------- 6.1054081 0.0000000 0.0000000 0.0000000 6.1054081 0.0000000 0.0000000 0.0000000 4.2751374-------------------------- Born effective charges -------------------------- 1 K 1.2746098 0.0000000 0.0000000 0.0000000 1.2746098 0.0000000 0.0000000 0.0000000 1.7182673 2 K 1.2746098 0.0000000 0.0000000 0.0000000 1.2746098 0.0000000 0.0000000 0.0000000 1.7182673 3 Br -1.7664643 -0.2661423 0.2007314 -0.2661423 -1.7664643 0.2007314 0.0757482 0.0757482 -1.3529844 4 Br -1.7664643 -0.2661423 0.2007314 -0.2661423 -1.7664643 0.2007314 0.0757482 0.0757482 -1.3529844 5 Br -1.7664643 -0.2661423 -0.2007314 -0.2661423 -1.7664643 -0.2007314 -0.0757482 -0.0757482 -1.3529844 6 Br -1.7664643 -0.2661423 -0.2007314 -0.2661423 -1.7664643 -0.2007314 -0.0757482 -0.0757482 -1.3529844 7 Br -2.9995158 0.2838202 0.0000000 -0.2838202 -2.9995158 0.0000000 0.0000000 0.0000000 -0.4436099 8 Br -2.9995158 -0.2838202 0.0000000 0.2838202 -2.9995158 0.0000000 0.0000000 0.0000000 -0.4436099 9 Br -1.7664643 0.2661423 0.2007314 0.2661423 -1.7664643 -0.2007314 0.0757482 -0.0757482 -1.3529844 10 Br -1.7664643 0.2661423 0.2007314 0.2661423 -1.7664643 -0.2007314 0.0757482 -0.0757482 -1.3529844 11 Br -1.7664643 0.2661423 -0.2007314 0.2661423 -1.7664643 0.2007314 -0.0757482 0.0757482 -1.3529844 12 Br -1.7664643 0.2661423 -0.2007314 0.2661423 -1.7664643 0.2007314 -0.0757482 0.0757482 -1.3529844 13 Sn 4.3953816 -0.0994676 0.0000000 -0.0994676 4.3953816 0.0000000 0.0000000 0.0000000 2.0686401 14 Sn 4.3953816 -0.0994676 0.0000000 -0.0994676 4.3953816 0.0000000 0.0000000 0.0000000 2.0686401 15 Sn 4.3953816 0.0994676 0.0000000 0.0994676 4.3953816 0.0000000 0.0000000 0.0000000 2.0686401 16 Sn 4.3953816 0.0994676 0.0000000 0.0994676 4.3953816 0.0000000 0.0000000 0.0000000 2.0686401----------------------------------------------------------------------------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 0.0000 0.0100] [ 0.0000 0.0000 -0.0100]Computing fc3[ 33, x, x ] using numpy.linalg.pinv.Displacements (in Angstrom): [ 0.0100 0.0000 0.0000] [-0.0100 0.0000 0.0000] [ 0.0000 0.0000 0.0100] [ 0.0000 0.0000 -0.0100]Computing fc3[ 97, x, x ] using numpy.linalg.pinv.Displacements (in Angstrom): [ 0.0100 0.0000 0.0000] [-0.0100 0.0000 0.0000] [ 0.0000 0.0000 0.0100] [ 0.0000 0.0000 -0.0100]Expanding fc3.Symmetrizing fc3 by traditional approach (N=3).Symmetrizing fc2 by traditional approach (N=3).Max drift of fc3: 0.00000001 (yyy) 0.00000001 (yyy) 0.00000001 (yyy)fc3 was written into "fc3.hdf5".Max drift of fc2: -0.00000000 (yx) -0.00000000 (yx) 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 05:29:24]------------------------- _ ___ _ __ __| | / _ \ '_ \ / _` | | __/ | | | (_| | \___|_| |_|\__,_|---------------------------------- calculate LTC ----------------------------------- _ _____ _ __ | |__ ___ _ __ ___|___ / _ __ _ _ | '_ \| '_ \ / _ \| '_ \ / _ \ |_ \| '_ \| | | | | |_) | | | | (_) | | | | (_) |__) | |_) | |_| | | .__/|_| |_|\___/|_| |_|\___/____/| .__/ \__, | |_| |_| |___/ 3.23.0-------------------------[time 2026-01-08 05:29:25]-------------------------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: [-0.5 0.5 0.5] [ 0.5 -0.5 0.5] [ 0.5 0.5 -0.5]Spacegroup: I4/mcm (140)------------------------------ primitive cell ------------------------------Lattice vectors: a -4.078834604999999 4.078834604999999 7.224666005000000 b 4.078834604999999 -4.078834604999999 7.224666005000000 c 4.078834604999999 4.078834604999999 -7.224666005000000Atomic positions (fractional): 1 K 0.25000000000000 0.25000000000000 0.00000000000000 39.098 2 K 0.75000000000000 0.75000000000000 0.00000000000000 39.098 3 Br 0.29579275378573 0.79579275378573 0.81946576692788 79.904 4 Br 0.70420724621427 0.20420724621427 0.18053423307212 79.904 5 Br 0.97632698685785 0.47632698685785 0.18053423307212 79.904 6 Br 0.02367301314215 0.52367301314215 0.81946576692788 79.904 7 Br 0.00000000000000 0.00000000000000 0.00000000000000 79.904 8 Br 0.50000000000000 0.50000000000000 0.00000000000000 79.904 9 Br 0.52367301314215 0.70420724621427 0.50000000000000 79.904 10 Br 0.47632698685785 0.29579275378573 0.50000000000000 79.904 11 Br 0.20420724621427 0.02367301314215 0.50000000000000 79.904 12 Br 0.79579275378573 0.97632698685785 0.50000000000000 79.904 13 Sn 0.66573381235766 0.16573381235766 0.83146762471532 118.710 14 Sn 0.33426618764234 0.83426618764234 0.16853237528468 118.710 15 Sn 0.83426618764234 0.66573381235766 0.50000000000000 118.710 16 Sn 0.16573381235766 0.33426618764234 0.50000000000000 118.710-------------------------------- supercell ---------------------------------Lattice vectors: a 16.315338419999996 0.000000000000000 0.000000000000000 b 0.000000000000000 16.315338419999996 0.000000000000000 c 0.000000000000000 0.000000000000000 14.449332009999999Atomic positions (fractional): 1 K 0.00000000000000 0.00000000000000 0.25000000000000 39.098 > 1 2 K 0.50000000000000 0.00000000000000 0.25000000000000 39.098 > 1 3 K 0.00000000000000 0.50000000000000 0.25000000000000 39.098 > 1 4 K 0.50000000000000 0.50000000000000 0.25000000000000 39.098 > 1 5 K 0.25000000000000 0.25000000000000 0.25000000000000 39.098 > 5 6 K 0.75000000000000 0.25000000000000 0.25000000000000 39.098 > 5 7 K 0.25000000000000 0.75000000000000 0.25000000000000 39.098 > 5 8 K 0.75000000000000 0.75000000000000 0.25000000000000 39.098 > 5 9 K 0.25000000000000 0.25000000000000 0.75000000000000 39.098 > 1 10 K 0.75000000000000 0.25000000000000 0.75000000000000 39.098 > 1 11 K 0.25000000000000 0.75000000000000 0.75000000000000 39.098 > 1 12 K 0.75000000000000 0.75000000000000 0.75000000000000 39.098 > 1 13 K 0.00000000000000 0.00000000000000 0.75000000000000 39.098 > 5 14 K 0.50000000000000 0.00000000000000 0.75000000000000 39.098 > 5 15 K 0.00000000000000 0.50000000000000 0.75000000000000 39.098 > 5 16 K 0.50000000000000 0.50000000000000 0.75000000000000 39.098 > 5 17 Br 0.32986644173197 0.07986644173197 0.13605987032179 79.904 > 17 18 Br 0.82986644173197 0.07986644173197 0.13605987032179 79.904 > 17 19 Br 0.32986644173197 0.57986644173197 0.13605987032179 79.904 > 17 20 Br 0.82986644173197 0.57986644173197 0.13605987032179 79.904 > 17 21 Br 0.42013355826803 0.17013355826803 0.36394012967821 79.904 > 21 22 Br 0.92013355826803 0.17013355826803 0.36394012967821 79.904 > 21 23 Br 0.42013355826803 0.67013355826803 0.36394012967821 79.904 > 21 24 Br 0.92013355826803 0.67013355826803 0.36394012967821 79.904 > 21 25 Br 0.17013355826803 0.42013355826803 0.13605987032179 79.904 > 25 26 Br 0.67013355826803 0.42013355826803 0.13605987032179 79.904 > 25 27 Br 0.17013355826803 0.92013355826803 0.13605987032179 79.904 > 25 28 Br 0.67013355826803 0.92013355826803 0.13605987032179 79.904 > 25 29 Br 0.07986644173197 0.32986644173197 0.36394012967821 79.904 > 29 30 Br 0.57986644173197 0.32986644173197 0.36394012967821 79.904 > 29 31 Br 0.07986644173197 0.82986644173197 0.36394012967821 79.904 > 29 32 Br 0.57986644173197 0.82986644173197 0.36394012967821 79.904 > 29 33 Br 0.00000000000000 0.00000000000000 0.00000000000000 79.904 > 33 34 Br 0.50000000000000 0.00000000000000 0.00000000000000 79.904 > 33 35 Br 0.00000000000000 0.50000000000000 0.00000000000000 79.904 > 33 36 Br 0.50000000000000 0.50000000000000 0.00000000000000 79.904 > 33 37 Br 0.25000000000000 0.25000000000000 0.00000000000000 79.904 > 37 38 Br 0.75000000000000 0.25000000000000 0.00000000000000 79.904 > 37 39 Br 0.25000000000000 0.75000000000000 0.00000000000000 79.904 > 37 40 Br 0.75000000000000 0.75000000000000 0.00000000000000 79.904 > 37 41 Br 0.17013355826803 0.07986644173197 0.36394012967821 79.904 > 41 42 Br 0.67013355826803 0.07986644173197 0.36394012967821 79.904 > 41 43 Br 0.17013355826803 0.57986644173197 0.36394012967821 79.904 > 41 44 Br 0.67013355826803 0.57986644173197 0.36394012967821 79.904 > 41 45 Br 0.07986644173197 0.17013355826803 0.13605987032179 79.904 > 45 46 Br 0.57986644173197 0.17013355826803 0.13605987032179 79.904 > 45 47 Br 0.07986644173197 0.67013355826803 0.13605987032179 79.904 > 45 48 Br 0.57986644173197 0.67013355826803 0.13605987032179 79.904 > 45 49 Br 0.32986644173197 0.42013355826803 0.36394012967821 79.904 > 49 50 Br 0.82986644173197 0.42013355826803 0.36394012967821 79.904 > 49 51 Br 0.32986644173197 0.92013355826803 0.36394012967821 79.904 > 49 52 Br 0.82986644173197 0.92013355826803 0.36394012967821 79.904 > 49 53 Br 0.42013355826803 0.32986644173197 0.13605987032179 79.904 > 53 54 Br 0.92013355826803 0.32986644173197 0.13605987032179 79.904 > 53 55 Br 0.42013355826803 0.82986644173197 0.13605987032179 79.904 > 53 56 Br 0.92013355826803 0.82986644173197 0.13605987032179 79.904 > 53 57 Br 0.07986644173197 0.32986644173197 0.63605987032179 79.904 > 17 58 Br 0.57986644173197 0.32986644173197 0.63605987032179 79.904 > 17 59 Br 0.07986644173197 0.82986644173197 0.63605987032179 79.904 > 17 60 Br 0.57986644173197 0.82986644173197 0.63605987032179 79.904 > 17 61 Br 0.17013355826803 0.42013355826803 0.86394012967821 79.904 > 21 62 Br 0.67013355826803 0.42013355826803 0.86394012967821 79.904 > 21 63 Br 0.17013355826803 0.92013355826803 0.86394012967821 79.904 > 21 64 Br 0.67013355826803 0.92013355826803 0.86394012967821 79.904 > 21 65 Br 0.42013355826803 0.17013355826803 0.63605987032179 79.904 > 25 66 Br 0.92013355826803 0.17013355826803 0.63605987032179 79.904 > 25 67 Br 0.42013355826803 0.67013355826803 0.63605987032179 79.904 > 25 68 Br 0.92013355826803 0.67013355826803 0.63605987032179 79.904 > 25 69 Br 0.32986644173197 0.07986644173197 0.86394012967821 79.904 > 29 70 Br 0.82986644173197 0.07986644173197 0.86394012967821 79.904 > 29 71 Br 0.32986644173197 0.57986644173197 0.86394012967821 79.904 > 29 72 Br 0.82986644173197 0.57986644173197 0.86394012967821 79.904 > 29 73 Br 0.25000000000000 0.25000000000000 0.50000000000000 79.904 > 33 74 Br 0.75000000000000 0.25000000000000 0.50000000000000 79.904 > 33 75 Br 0.25000000000000 0.75000000000000 0.50000000000000 79.904 > 33 76 Br 0.75000000000000 0.75000000000000 0.50000000000000 79.904 > 33 77 Br 0.00000000000000 0.00000000000000 0.50000000000000 79.904 > 37 78 Br 0.50000000000000 0.00000000000000 0.50000000000000 79.904 > 37 79 Br 0.00000000000000 0.50000000000000 0.50000000000000 79.904 > 37 80 Br 0.50000000000000 0.50000000000000 0.50000000000000 79.904 > 37 81 Br 0.42013355826803 0.32986644173197 0.86394012967821 79.904 > 41 82 Br 0.92013355826803 0.32986644173197 0.86394012967821 79.904 > 41 83 Br 0.42013355826803 0.82986644173197 0.86394012967821 79.904 > 41 84 Br 0.92013355826803 0.82986644173197 0.86394012967821 79.904 > 41 85 Br 0.32986644173197 0.42013355826803 0.63605987032179 79.904 > 45 86 Br 0.82986644173197 0.42013355826803 0.63605987032179 79.904 > 45 87 Br 0.32986644173197 0.92013355826803 0.63605987032179 79.904 > 45 88 Br 0.82986644173197 0.92013355826803 0.63605987032179 79.904 > 45 89 Br 0.07986644173197 0.17013355826803 0.86394012967821 79.904 > 49 90 Br 0.57986644173197 0.17013355826803 0.86394012967821 79.904 > 49 91 Br 0.07986644173197 0.67013355826803 0.86394012967821 79.904 > 49 92 Br 0.57986644173197 0.67013355826803 0.86394012967821 79.904 > 49 93 Br 0.17013355826803 0.07986644173197 0.63605987032179 79.904 > 53 94 Br 0.67013355826803 0.07986644173197 0.63605987032179 79.904 > 53 95 Br 0.17013355826803 0.57986644173197 0.63605987032179 79.904 > 53 96 Br 0.67013355826803 0.57986644173197 0.63605987032179 79.904 > 53 97 Sn 0.08286690617883 0.33286690617883 0.00000000000000 118.710 > 97 98 Sn 0.58286690617883 0.33286690617883 0.00000000000000 118.710 > 97 99 Sn 0.08286690617883 0.83286690617883 0.00000000000000 118.710 > 97 100 Sn 0.58286690617883 0.83286690617883 0.00000000000000 118.710 > 97 101 Sn 0.41713309382117 0.16713309382117 0.00000000000000 118.710 > 101 102 Sn 0.91713309382117 0.16713309382117 0.00000000000000 118.710 > 101 103 Sn 0.41713309382117 0.66713309382117 0.00000000000000 118.710 > 101 104 Sn 0.91713309382117 0.66713309382117 0.00000000000000 118.710 > 101 105 Sn 0.33286690617883 0.41713309382117 0.00000000000000 118.710 > 105 106 Sn 0.83286690617883 0.41713309382117 0.00000000000000 118.710 > 105 107 Sn 0.33286690617883 0.91713309382117 0.00000000000000 118.710 > 105 108 Sn 0.83286690617883 0.91713309382117 0.00000000000000 118.710 > 105 109 Sn 0.16713309382117 0.08286690617883 0.00000000000000 118.710 > 109 110 Sn 0.66713309382117 0.08286690617883 0.00000000000000 118.710 > 109 111 Sn 0.16713309382117 0.58286690617883 0.00000000000000 118.710 > 109 112 Sn 0.66713309382117 0.58286690617883 0.00000000000000 118.710 > 109 113 Sn 0.33286690617883 0.08286690617883 0.50000000000000 118.710 > 97 114 Sn 0.83286690617883 0.08286690617883 0.50000000000000 118.710 > 97 115 Sn 0.33286690617883 0.58286690617883 0.50000000000000 118.710 > 97 116 Sn 0.83286690617883 0.58286690617883 0.50000000000000 118.710 > 97 117 Sn 0.16713309382117 0.41713309382117 0.50000000000000 118.710 > 101 118 Sn 0.66713309382117 0.41713309382117 0.50000000000000 118.710 > 101 119 Sn 0.16713309382117 0.91713309382117 0.50000000000000 118.710 > 101 120 Sn 0.66713309382117 0.91713309382117 0.50000000000000 118.710 > 101 121 Sn 0.08286690617883 0.16713309382117 0.50000000000000 118.710 > 105 122 Sn 0.58286690617883 0.16713309382117 0.50000000000000 118.710 > 105 123 Sn 0.08286690617883 0.66713309382117 0.50000000000000 118.710 > 105 124 Sn 0.58286690617883 0.66713309382117 0.50000000000000 118.710 > 105 125 Sn 0.41713309382117 0.33286690617883 0.50000000000000 118.710 > 109 126 Sn 0.91713309382117 0.33286690617883 0.50000000000000 118.710 > 109 127 Sn 0.41713309382117 0.83286690617883 0.50000000000000 118.710 > 109 128 Sn 0.91713309382117 0.83286690617883 0.50000000000000 118.710 > 109----------------------------------------------------------------------------NAC parameters were read from "phono3py.yaml".--------------------------- Dielectric constant ---------------------------- 6.1054081 0.0000000 0.0000000 0.0000000 6.1054081 0.0000000 0.0000000 0.0000000 4.2751374-------------------------- Born effective charges -------------------------- 1 K 1.2746098 0.0000000 0.0000000 0.0000000 1.2746098 0.0000000 0.0000000 0.0000000 1.7182673 2 K 1.2746098 0.0000000 0.0000000 0.0000000 1.2746098 0.0000000 0.0000000 0.0000000 1.7182673 3 Br -1.7664643 -0.2661423 0.2007314 -0.2661423 -1.7664643 0.2007314 0.0757482 0.0757482 -1.3529844 4 Br -1.7664643 -0.2661423 0.2007314 -0.2661423 -1.7664643 0.2007314 0.0757482 0.0757482 -1.3529844 5 Br -1.7664643 -0.2661423 -0.2007314 -0.2661423 -1.7664643 -0.2007314 -0.0757482 -0.0757482 -1.3529844 6 Br -1.7664643 -0.2661423 -0.2007314 -0.2661423 -1.7664643 -0.2007314 -0.0757482 -0.0757482 -1.3529844 7 Br -2.9995158 0.2838202 0.0000000 -0.2838202 -2.9995158 0.0000000 0.0000000 0.0000000 -0.4436099 8 Br -2.9995158 -0.2838202 0.0000000 0.2838202 -2.9995158 0.0000000 0.0000000 0.0000000 -0.4436099 9 Br -1.7664643 0.2661423 0.2007314 0.2661423 -1.7664643 -0.2007314 0.0757482 -0.0757482 -1.3529844 10 Br -1.7664643 0.2661423 0.2007314 0.2661423 -1.7664643 -0.2007314 0.0757482 -0.0757482 -1.3529844 11 Br -1.7664643 0.2661423 -0.2007314 0.2661423 -1.7664643 0.2007314 -0.0757482 0.0757482 -1.3529844 12 Br -1.7664643 0.2661423 -0.2007314 0.2661423 -1.7664643 0.2007314 -0.0757482 0.0757482 -1.3529844 13 Sn 4.3953816 -0.0994676 0.0000000 -0.0994676 4.3953816 0.0000000 0.0000000 0.0000000 2.0686401 14 Sn 4.3953816 -0.0994676 0.0000000 -0.0994676 4.3953816 0.0000000 0.0000000 0.0000000 2.0686401 15 Sn 4.3953816 0.0994676 0.0000000 0.0994676 4.3953816 0.0000000 0.0000000 0.0000000 2.0686401 16 Sn 4.3953816 0.0994676 0.0000000 0.0994676 4.3953816 0.0000000 0.0000000 0.0000000 2.0686401----------------------------------------------------------------------------fc3 was read from "fc3.hdf5".fc2 was read from "fc2.hdf5".----------------------------- Force constants ------------------------------Max drift of fc3: 0.00000001 (yyy) 0.00000001 (yyy) 0.00000001 (yyy)Max drift of fc2: 0.00000000 (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 ... Generalized regular grid: [ 3 6 12 ]Grid generation matrix: [ 0 6 6 ] [ 6 0 6 ] [ 3 3 0 ]fc3-r2q-transformation over three atoms: True--------------------------- Phonon calculations ----------------------------Use NAC by Gonze et al. (no real space sum in current implementation) PRB 50, 13035(R) (1994), PRB 55, 10355 (1997) G-cutoff distance: 0.53, Number of G-points: 291, Lambda: 0.13Running harmonic phonon calculations...-------------------- Lattice thermal conductivity (RTA) --------------------======================= Grid point 0 (1/32) =======================q-point: ( 0.00 0.00 0.00)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 1.64e-04 1.64e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 3.34e-04 3.34e-04 3.34e-04 3.34e-04 Number of triplets: 32Calculating 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 0.885 ( 0.000 0.000 0.000) 0.000 0.885 ( 0.000 0.000 0.000) 0.000 0.965 ( 0.000 0.000 0.000) 0.000 1.037 ( 0.000 0.000 0.000) 0.000 1.204 ( 0.000 0.000 0.000) 0.000 1.204 ( 0.000 0.000 0.000) 0.000 1.555 ( 0.000 0.000 0.000) 0.000 1.604 ( 0.000 0.000 0.000) 0.000 1.604 ( 0.000 0.000 0.000) 0.000 1.619 ( 0.000 0.000 0.000) 0.000 1.705 ( 0.000 0.000 0.000) 0.000 1.781 ( 0.000 0.000 0.000) 0.000 1.912 ( 0.000 0.000 0.000) 0.000 1.912 ( 0.000 0.000 0.000) 0.000 2.042 ( 0.000 0.000 0.000) 0.000 2.146 ( 0.000 0.000 0.000) 0.000 2.146 ( 0.000 0.000 0.000) 0.000 2.152 ( 0.000 0.000 0.000) 0.000 2.250 ( 0.000 0.000 0.000) 0.000 2.250 ( 0.000 0.000 0.000) 0.000 2.258 ( 0.000 0.000 0.000) 0.000 2.279 ( 0.000 0.000 0.000) 0.000 2.378 ( 0.000 0.000 0.000) 0.000 2.432 ( 0.000 0.000 0.000) 0.000 2.432 ( 0.000 0.000 0.000) 0.000 2.464 ( 0.000 0.000 0.000) 0.000 2.537 ( 0.000 0.000 0.000) 0.000 2.621 ( 0.000 0.000 0.000) 0.000 2.621 ( 0.000 0.000 0.000) 0.000 2.704 ( 0.000 0.000 0.000) 0.000 2.723 ( 0.000 0.000 0.000) 0.000 3.012 ( 0.000 0.000 0.000) 0.000 3.012 ( 0.000 0.000 0.000) 0.000 3.016 ( 0.000 0.000 0.000) 0.000 3.378 ( 0.000 0.000 0.000) 0.000 3.575 ( 0.000 0.000 0.000) 0.000 3.607 ( 0.000 0.000 0.000) 0.000 3.607 ( 0.000 0.000 0.000) 0.000 3.861 ( 0.000 0.000 0.000) 0.000 3.861 ( 0.000 0.000 0.000) 0.000 4.091 ( 0.000 0.000 0.000) 0.000 4.195 ( 0.000 0.000 0.000) 0.000 4.195 ( 0.000 0.000 0.000) 0.000 4.673 ( 0.000 0.000 0.000) 0.000 4.966 ( 0.000 0.000 0.000) 0.000======================= Grid point 1 (2/32) =======================q-point: ( 0.00 0.33 0.00)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 1.64e-04 1.64e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 3.34e-04 3.34e-04 3.34e-04 3.34e-04 Number of triplets: 67Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 0.546 ( 8.820 0.000 2.287) 9.111 0.747 ( 11.185 0.000 2.842) 11.540 0.802 ( -1.865 0.000 2.751) 3.323 1.005 ( 3.671 0.000 0.277) 3.681 1.018 ( 11.675 0.000 2.254) 11.891 1.185 ( -1.929 0.000 1.979) 2.763 1.230 ( 11.374 0.000 2.146) 11.575 1.376 ( -2.125 -0.000 -0.216) 2.136 1.396 ( -0.071 -0.000 -1.799) 1.800 1.438 ( -4.390 0.000 -0.066) 4.390 1.522 ( 0.269 0.000 1.363) 1.389 1.613 ( 0.004 0.000 0.945) 0.945 1.664 ( -6.706 0.000 2.208) 7.060 1.671 ( -0.147 0.000 3.186) 3.190 1.739 ( 1.072 0.000 4.934) 5.049 1.896 ( -6.362 0.000 0.929) 6.430 1.921 ( -5.287 -0.000 -2.021) 5.660 1.977 ( -5.636 -0.000 -2.024) 5.989 2.048 ( 0.424 -0.000 -2.130) 2.172 2.062 ( -1.480 -0.000 -1.653) 2.219 2.120 ( 2.267 -0.000 -4.086) 4.673 2.201 ( 4.023 -0.000 -2.714) 4.853 2.246 ( 0.826 0.000 1.877) 2.051 2.334 ( -3.351 -0.000 -4.990) 6.011 2.418 ( -1.220 -0.000 -0.835) 1.479 2.436 ( 0.623 -0.000 -5.786) 5.820 2.448 ( -0.191 0.000 3.402) 3.407 2.492 ( -2.094 0.000 0.184) 2.102 2.544 ( 2.984 0.000 1.403) 3.298 2.571 ( 1.054 0.000 1.298) 1.672 2.620 ( -1.484 0.000 0.946) 1.760 2.631 ( 1.524 -0.000 -1.328) 2.021 2.753 ( 1.515 0.000 3.570) 3.878 2.938 ( -3.593 -0.000 -0.316) 3.607 3.112 ( 3.368 -0.000 0.071) 3.369 3.122 ( 0.842 0.000 0.448) 0.954 3.350 ( 4.645 -0.000 -0.548) 4.677 3.528 ( -0.504 0.000 0.023) 0.504 3.544 ( 1.003 -0.000 0.009) 1.003 3.670 ( -2.291 -0.000 -4.939) 5.445 3.788 ( 2.534 0.000 0.860) 2.676 3.830 ( 0.509 -0.000 -3.408) 3.446 4.062 ( 0.830 -0.000 -1.890) 2.065 4.114 ( 0.342 -0.000 -1.872) 1.903 4.243 ( 11.721 -0.000 -3.053) 12.112 4.500 ( -2.289 0.000 3.454) 4.144 4.912 ( -3.777 0.000 1.795) 4.182 4.926 ( -4.256 -0.000 -2.623) 5.000======================= Grid point 3 (3/32) =======================q-point: ( 0.00 0.00 0.17)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 1.64e-04 1.64e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 3.34e-04 3.34e-04 3.34e-04 3.34e-04 Number of triplets: 48Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 0.385 ( 9.132 9.132 0.000) 12.914 0.410 ( 8.883 8.883 0.000) 12.562 0.786 ( 16.988 16.988 0.000) 24.025 0.894 ( -0.029 -0.029 0.000) 0.041 0.899 ( -1.609 -1.609 0.000) 2.276 0.959 ( 3.225 3.225 0.000) 4.561 1.287 ( 2.167 2.167 0.000) 3.065 1.364 ( 0.502 0.502 0.000) 0.711 1.405 ( -5.195 -5.195 0.000) 7.346 1.472 ( -3.466 -3.466 0.000) 4.901 1.524 ( -6.443 -6.443 0.000) 9.112 1.531 ( 0.205 0.205 0.000) 0.290 1.585 ( -2.240 -2.240 0.000) 3.168 1.708 ( 0.317 0.317 0.000) 0.448 1.778 ( -5.675 -5.675 0.000) 8.026 1.910 ( 0.289 0.289 0.000) 0.409 2.032 ( -2.492 -2.492 0.000) 3.525 2.064 ( -5.597 -5.597 0.000) 7.916 2.165 ( -2.077 -2.077 0.000) 2.937 2.180 ( 4.372 4.372 0.000) 6.182 2.189 ( 0.987 0.987 0.000) 1.396 2.220 ( -0.268 -0.268 0.000) 0.379 2.261 ( 0.695 0.695 0.000) 0.983 2.264 ( -1.135 -1.135 0.000) 1.605 2.358 ( 3.232 3.232 0.000) 4.571 2.417 ( -0.821 -0.821 0.000) 1.161 2.464 ( 1.661 1.661 0.000) 2.349 2.514 ( -0.244 -0.244 0.000) 0.345 2.528 ( 0.105 0.105 0.000) 0.148 2.579 ( -1.516 -1.516 0.000) 2.144 2.627 ( -1.094 -1.094 0.000) 1.547 2.653 ( -0.717 -0.717 0.000) 1.014 2.677 ( 0.586 0.586 0.000) 0.828 2.976 ( -1.859 -1.859 0.000) 2.629 3.081 ( 2.230 2.230 0.000) 3.154 3.092 ( 5.381 5.381 0.000) 7.610 3.293 ( -1.788 -1.788 0.000) 2.529 3.546 ( -0.292 -0.292 0.000) 0.414 3.577 ( 3.461 3.461 0.000) 4.895 3.710 ( 2.421 2.421 0.000) 3.424 3.855 ( -0.203 -0.203 0.000) 0.287 3.911 ( -0.348 -0.348 0.000) 0.492 4.035 ( 6.695 6.695 0.000) 9.468 4.093 ( 0.008 0.008 0.000) 0.011 4.121 ( -3.423 -3.423 0.000) 4.841 4.551 ( -5.702 -5.702 0.000) 8.063 4.905 ( -2.188 -2.188 0.000) 3.095 5.024 ( 0.217 0.217 0.000) 0.307======================= Grid point 4 (4/32) =======================q-point: ( 0.00 0.33 0.17)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 1.64e-04 1.64e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 3.34e-04 3.34e-04 3.34e-04 3.34e-04 Number of triplets: 108Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 0.730 ( -3.788 3.216 0.850) 5.041 0.761 ( 6.056 3.765 -1.573) 7.302 0.946 ( 8.232 -6.476 2.011) 10.665 0.998 ( -6.895 -6.015 -2.089) 9.385 1.127 ( 3.051 1.479 -0.403) 3.414 1.137 ( -1.695 2.239 -1.518) 3.193 1.254 ( -1.767 -4.070 2.039) 4.883 1.281 ( 3.585 -4.576 -0.195) 5.816 1.455 ( 8.372 -4.383 1.268) 9.535 1.484 ( 1.076 -5.045 1.982) 5.526 1.496 ( -6.193 -1.584 -1.172) 6.499 1.540 ( -0.059 -2.434 -1.505) 2.862 1.624 ( -5.416 2.949 1.996) 6.482 1.662 ( 5.271 1.831 -1.205) 5.708 1.792 ( 3.556 -0.440 -0.144) 3.586 1.813 ( 1.316 0.833 -1.110) 1.912 1.859 ( 2.835 0.880 1.510) 3.330 1.920 ( -2.535 2.069 -2.745) 4.271 1.983 ( -1.542 -2.149 2.828) 3.872 2.093 ( -0.948 1.870 -4.811) 5.248 2.197 ( 1.547 2.467 1.547) 3.297 2.230 ( -1.240 -0.242 2.719) 2.998 2.255 ( -0.437 1.179 3.126) 3.370 2.301 ( -3.778 2.983 -1.351) 4.999 2.342 ( -4.011 -0.923 -1.732) 4.465 2.387 ( -3.474 0.067 -3.553) 4.970 2.463 ( 2.769 -2.346 0.803) 3.717 2.478 ( 0.650 -0.825 -1.041) 1.479 2.529 ( 0.537 -0.969 2.346) 2.594 2.564 ( 0.493 1.421 -0.532) 1.595 2.643 ( 2.152 0.736 2.450) 3.342 2.681 ( -1.912 1.202 0.217) 2.269 2.828 ( 5.036 -1.052 -0.425) 5.162 2.844 ( -3.111 -1.887 -1.503) 3.937 3.156 ( 0.064 2.200 1.023) 2.427 3.178 ( 0.145 2.278 -0.740) 2.400 3.444 ( -5.700 0.229 0.579) 5.733 3.461 ( 5.591 -0.522 -0.719) 5.661 3.602 ( 2.044 2.565 1.310) 3.532 3.647 ( -4.065 3.506 -2.109) 5.768 3.781 ( -0.977 -0.799 2.960) 3.217 3.852 ( -1.251 -0.958 -2.928) 3.325 4.034 ( -1.358 -2.541 0.761) 2.979 4.060 ( 0.352 -1.578 -1.624) 2.292 4.303 ( -10.462 -3.173 8.106) 13.610 4.482 ( 12.110 -3.966 -6.755) 14.423 4.817 ( -3.356 -0.088 4.825) 5.878 4.933 ( 0.941 1.243 -4.545) 4.805======================= Grid point 5 (5/32) =======================q-point: ( 0.00 -0.33 0.17)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 1.64e-04 1.64e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 3.34e-04 3.34e-04 3.34e-04 3.34e-04 Number of triplets: 63Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 0.462 ( -5.520 5.520 -6.682) 10.276 0.494 ( -6.828 6.828 -5.905) 11.319 0.862 ( -13.109 13.109 -4.724) 19.131 0.893 ( 0.730 -0.730 0.392) 1.104 0.952 ( -0.420 0.420 -4.722) 4.759 0.976 ( -3.549 3.549 -1.355) 5.198 1.252 ( -0.681 0.681 0.822) 1.266 1.348 ( -0.710 0.710 0.613) 1.177 1.419 ( 5.447 -5.447 -0.726) 7.737 1.487 ( 4.121 -4.121 -1.148) 5.939 1.568 ( 4.568 -4.568 -1.920) 6.740 1.592 ( 0.812 -0.812 -1.674) 2.030 1.605 ( -0.718 0.718 -4.403) 4.519 1.760 ( 0.018 -0.018 -4.487) 4.487 1.796 ( 5.358 -5.358 -1.510) 7.727 1.927 ( 0.410 -0.410 -0.739) 0.939 1.995 ( -0.747 0.747 3.519) 3.675 2.046 ( 0.906 -0.906 3.814) 4.023 2.067 ( -4.015 4.015 6.624) 8.724 2.091 ( 5.742 -5.742 0.672) 8.148 2.145 ( -1.430 1.430 2.153) 2.954 2.147 ( 0.982 -0.982 5.319) 5.498 2.244 ( -0.651 0.651 -0.110) 0.928 2.275 ( -3.478 3.478 3.856) 6.250 2.420 ( -1.611 1.611 3.177) 3.909 2.437 ( -0.927 0.927 -2.696) 2.998 2.467 ( -0.982 0.982 1.382) 1.959 2.479 ( -0.383 0.383 0.595) 0.805 2.496 ( -0.547 0.547 -2.075) 2.215 2.590 ( 0.472 -0.472 2.762) 2.842 2.615 ( 1.581 -1.581 -1.666) 2.788 2.624 ( 2.065 -2.065 -0.296) 2.935 2.753 ( -0.014 0.014 -3.816) 3.816 2.977 ( 2.116 -2.116 -0.375) 3.016 3.085 ( -2.171 2.171 -0.295) 3.084 3.103 ( -4.747 4.747 -0.926) 6.776 3.292 ( 1.712 -1.712 0.147) 2.425 3.535 ( -1.573 1.573 1.433) 2.646 3.556 ( -5.286 5.286 2.640) 7.928 3.699 ( -1.660 1.660 0.760) 2.467 3.749 ( -2.278 2.278 8.320) 8.922 3.833 ( -0.145 0.145 1.837) 1.849 4.007 ( -5.986 5.986 4.407) 9.544 4.055 ( 0.327 -0.327 1.100) 1.194 4.132 ( 3.121 -3.121 -0.915) 4.507 4.477 ( -5.153 5.153 2.985) 7.875 4.946 ( 2.208 -2.208 -2.120) 3.774 5.023 ( 5.659 -5.659 -0.953) 8.059======================= Grid point 6 (6/32) =======================q-point: ( 0.00 0.00 0.33)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 1.64e-04 1.64e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 3.34e-04 3.34e-04 3.34e-04 3.34e-04 Number of triplets: 50Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 0.639 ( 0.792 0.792 0.000) 1.120 0.734 ( 7.453 7.453 0.000) 10.540 0.871 ( -0.018 -0.018 0.000) 0.026 0.997 ( -9.429 -9.429 0.000) 13.334 1.038 ( 4.596 4.596 0.000) 6.500 1.155 ( 2.337 2.337 0.000) 3.305 1.179 ( 0.166 0.166 0.000) 0.235 1.239 ( -3.457 -3.457 0.000) 4.889 1.291 ( -2.453 -2.453 0.000) 3.468 1.341 ( 0.876 0.876 0.000) 1.239 1.472 ( -5.034 -5.034 0.000) 7.120 1.561 ( 7.231 7.231 0.000) 10.226 1.641 ( -4.853 -4.853 0.000) 6.863 1.705 ( 6.331 6.331 0.000) 8.953 1.726 ( 4.863 4.863 0.000) 6.877 1.810 ( -3.987 -3.987 0.000) 5.638 1.900 ( -1.627 -1.627 0.000) 2.301 1.904 ( -2.774 -2.774 0.000) 3.923 2.098 ( -1.479 -1.479 0.000) 2.092 2.189 ( -2.282 -2.282 0.000) 3.227 2.191 ( -0.349 -0.349 0.000) 0.494 2.223 ( 0.131 0.131 0.000) 0.185 2.281 ( -0.567 -0.567 0.000) 0.802 2.304 ( 0.918 0.918 0.000) 1.298 2.387 ( -0.446 -0.446 0.000) 0.631 2.424 ( -1.503 -1.503 0.000) 2.125 2.451 ( -1.326 -1.326 0.000) 1.876 2.497 ( 2.967 2.967 0.000) 4.196 2.548 ( 0.647 0.647 0.000) 0.915 2.575 ( 0.011 0.011 0.000) 0.016 2.579 ( 2.194 2.194 0.000) 3.103 2.669 ( -0.597 -0.597 0.000) 0.844 2.753 ( 1.772 1.772 0.000) 2.507 2.872 ( -3.164 -3.164 0.000) 4.475 3.154 ( 1.368 1.368 0.000) 1.935 3.252 ( -0.678 -0.678 0.000) 0.959 3.332 ( 5.979 5.979 0.000) 8.455 3.587 ( 2.311 2.311 0.000) 3.268 3.633 ( -0.602 -0.602 0.000) 0.852 3.677 ( -4.228 -4.228 0.000) 5.979 3.849 ( -0.054 -0.054 0.000) 0.076 3.864 ( -2.947 -2.947 0.000) 4.168 4.013 ( -0.598 -0.598 0.000) 0.845 4.098 ( 0.569 0.569 0.000) 0.805 4.254 ( -7.748 -7.748 0.000) 10.957 4.290 ( 4.685 4.685 0.000) 6.626 4.794 ( -3.099 -3.099 0.000) 4.383 5.027 ( 0.190 0.190 0.000) 0.269======================= Grid point 7 (7/32) =======================q-point: ( 0.00 -0.67 0.33)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 1.64e-04 1.64e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 3.34e-04 3.34e-04 3.34e-04 3.34e-04 Number of triplets: 67Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 0.718 ( -4.096 4.096 -0.290) 5.799 0.719 ( 0.970 -0.970 -1.473) 2.013 0.899 ( -0.245 0.245 -0.591) 0.686 0.965 ( 10.537 -10.537 -0.258) 14.904 1.106 ( -1.515 1.515 -1.290) 2.501 1.187 ( -2.966 2.966 -0.936) 4.298 1.196 ( 2.955 -2.955 -0.197) 4.184 1.309 ( -0.300 0.300 -1.257) 1.326 1.343 ( 1.422 -1.422 -2.337) 3.083 1.384 ( 2.713 -2.713 -2.669) 4.674 1.520 ( 4.833 -4.833 -1.989) 7.118 1.577 ( -4.634 4.634 0.379) 6.564 1.591 ( 9.954 -9.954 1.785) 14.189 1.677 ( -2.235 2.235 1.343) 3.434 1.842 ( 0.899 -0.899 -3.872) 4.075 1.892 ( 1.141 -1.141 -1.010) 1.903 1.923 ( -0.489 0.489 -2.838) 2.921 1.928 ( -0.235 0.235 6.061) 6.070 1.980 ( 0.244 -0.244 0.713) 0.792 2.095 ( -0.956 0.956 -6.744) 6.878 2.163 ( -2.314 2.314 2.473) 4.102 2.220 ( 0.104 -0.104 4.318) 4.321 2.260 ( -0.983 0.983 1.093) 1.768 2.260 ( 0.963 -0.963 6.785) 6.921 2.316 ( -5.595 5.595 -4.616) 9.160 2.409 ( -0.041 0.041 -1.590) 1.591 2.461 ( -1.706 1.706 5.152) 5.689 2.502 ( 2.768 -2.768 -2.232) 4.506 2.539 ( 1.298 -1.298 0.277) 1.856 2.587 ( -1.209 1.209 0.682) 1.841 2.648 ( -1.022 1.022 -3.754) 4.023 2.658 ( -2.078 2.078 1.933) 3.517 2.771 ( 1.459 -1.459 -0.387) 2.100 2.875 ( 3.484 -3.484 -1.073) 5.042 3.176 ( -1.839 1.839 -0.139) 2.605 3.242 ( 1.134 -1.134 0.121) 1.609 3.314 ( -5.458 5.458 0.288) 7.724 3.638 ( 3.399 -3.399 0.297) 4.816 3.641 ( -4.038 4.038 -1.181) 5.831 3.651 ( -0.839 0.839 3.372) 3.575 3.733 ( 1.078 -1.078 3.169) 3.516 3.755 ( -1.743 1.743 -2.834) 3.756 3.998 ( 0.052 -0.052 1.173) 1.176 4.070 ( -3.114 3.114 7.062) 8.323 4.099 ( 0.026 -0.026 -1.637) 1.637 4.548 ( 5.888 -5.888 -6.211) 10.388 4.793 ( 0.873 -0.873 5.944) 6.071 4.961 ( 0.130 -0.130 -3.815) 3.820======================= Grid point 9 (8/32) =======================q-point: ( 0.00 0.00 -0.50)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 1.64e-04 1.64e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 3.34e-04 3.34e-04 3.34e-04 3.34e-04 Number of triplets: 28Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 0.559 ( 0.000 0.000 0.000) 0.000 0.631 ( 0.000 0.000 0.000) 0.000 0.874 ( 0.000 0.000 0.000) 0.000 0.910 ( 0.000 0.000 0.000) 0.000 1.142 ( 0.000 0.000 0.000) 0.000 1.163 ( 0.000 0.000 0.000) 0.000 1.222 ( 0.000 0.000 0.000) 0.000 1.232 ( 0.000 0.000 0.000) 0.000 1.288 ( 0.000 0.000 0.000) 0.000 1.351 ( 0.000 0.000 0.000) 0.000 1.367 ( 0.000 0.000 0.000) 0.000 1.488 ( 0.000 0.000 0.000) 0.000 1.731 ( 0.000 0.000 0.000) 0.000 1.735 ( 0.000 0.000 0.000) 0.000 1.764 ( 0.000 0.000 0.000) 0.000 1.833 ( 0.000 0.000 0.000) 0.000 1.903 ( 0.000 0.000 0.000) 0.000 1.939 ( -0.000 -0.000 0.000) 0.000 2.063 ( 0.000 0.000 0.000) 0.000 2.127 ( 0.000 0.000 0.000) 0.000 2.142 ( 0.000 0.000 0.000) 0.000 2.188 ( 0.000 0.000 0.000) 0.000 2.289 ( 0.000 0.000 0.000) 0.000 2.322 ( 0.000 0.000 0.000) 0.000 2.379 ( 0.000 0.000 0.000) 0.000 2.412 ( 0.000 0.000 0.000) 0.000 2.471 ( -0.000 -0.000 0.000) 0.000 2.541 ( 0.000 0.000 0.000) 0.000 2.564 ( 0.000 0.000 0.000) 0.000 2.593 ( 0.000 0.000 0.000) 0.000 2.602 ( 0.000 0.000 0.000) 0.000 2.718 ( -0.000 -0.000 0.000) 0.000 2.726 ( 0.000 0.000 0.000) 0.000 2.790 ( 0.000 0.000 0.000) 0.000 3.186 ( 0.000 0.000 0.000) 0.000 3.237 ( 0.000 0.000 0.000) 0.000 3.545 ( 0.000 0.000 0.000) 0.000 3.547 ( 0.000 0.000 0.000) 0.000 3.579 ( 0.000 0.000 0.000) 0.000 3.677 ( 0.000 0.000 0.000) 0.000 3.722 ( 0.000 0.000 0.000) 0.000 3.849 ( 0.000 0.000 0.000) 0.000 4.016 ( 0.000 0.000 0.000) 0.000 4.037 ( 0.000 0.000 0.000) 0.000 4.125 ( 0.000 0.000 0.000) 0.000 4.391 ( 0.000 0.000 0.000) 0.000 4.709 ( 0.000 0.000 0.000) 0.000 5.036 ( 0.000 0.000 0.000) 0.000======================= Grid point 19 (9/32) =======================q-point: ( 0.08 -0.08 -0.08)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 1.64e-04 1.64e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 3.34e-04 3.34e-04 3.34e-04 3.34e-04 Number of triplets: 42Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 0.275 ( -13.157 0.000 -0.000) 13.157 0.369 ( -17.537 0.000 -0.000) 17.537 0.532 ( -25.025 0.000 -0.000) 25.025 0.871 ( 6.587 -0.000 0.000) 6.587 0.977 ( 0.948 -0.000 0.000) 0.948 0.985 ( -8.979 0.000 -0.000) 8.979 1.193 ( 1.135 -0.000 0.000) 1.135 1.386 ( -9.851 0.000 -0.000) 9.851 1.448 ( 5.037 -0.000 0.000) 5.037 1.550 ( 4.942 -0.000 0.000) 4.942 1.560 ( 1.924 -0.000 0.000) 1.924 1.582 ( -1.134 0.000 -0.000) 1.134 1.633 ( 10.317 -0.000 0.000) 10.317 1.689 ( 1.487 -0.000 0.000) 1.487 1.791 ( 8.145 -0.000 0.000) 8.145 2.001 ( -5.783 0.000 -0.000) 5.783 2.051 ( 2.041 -0.000 0.000) 2.041 2.052 ( 7.570 -0.000 0.000) 7.570 2.084 ( 1.153 -0.000 0.000) 1.153 2.172 ( 0.278 -0.000 0.000) 0.278 2.200 ( 3.709 -0.000 0.000) 3.709 2.224 ( -0.173 0.000 -0.000) 0.173 2.276 ( -2.803 0.000 -0.000) 2.803 2.281 ( 0.722 -0.000 0.000) 0.722 2.300 ( -1.446 0.000 -0.000) 1.446 2.444 ( -4.888 0.000 -0.000) 4.888 2.454 ( -1.298 0.000 -0.000) 1.298 2.509 ( -3.692 0.000 -0.000) 3.692 2.525 ( 0.660 -0.000 0.000) 0.660 2.594 ( 2.727 -0.000 0.000) 2.727 2.633 ( -1.023 0.000 -0.000) 1.023 2.671 ( 3.735 -0.000 0.000) 3.735 2.679 ( 2.027 -0.000 0.000) 2.027 2.995 ( 1.865 -0.000 0.000) 1.865 3.013 ( -4.821 0.000 -0.000) 4.821 3.074 ( -4.093 0.000 -0.000) 4.093 3.326 ( 2.363 -0.000 0.000) 2.363 3.506 ( -2.716 0.000 -0.000) 2.716 3.553 ( 1.207 -0.000 0.000) 1.207 3.692 ( -5.798 0.000 -0.000) 5.798 3.826 ( 3.272 -0.000 0.000) 3.272 3.892 ( 2.022 -0.000 0.000) 2.022 3.991 ( -11.542 0.000 -0.000) 11.542 4.093 ( -0.171 0.000 -0.000) 0.171 4.179 ( 1.551 -0.000 0.000) 1.551 4.610 ( 6.045 -0.000 0.000) 6.045 4.951 ( 1.610 -0.000 0.000) 1.610 4.996 ( 0.700 -0.000 0.000) 0.700======================= Grid point 20 (10/32) =======================q-point: ( 0.08 0.25 -0.08)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 1.64e-04 1.64e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 3.34e-04 3.34e-04 3.34e-04 3.34e-04 Number of triplets: 63Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 0.380 ( 6.860 0.000 9.114) 11.407 0.464 ( 13.381 0.000 6.678) 14.955 0.681 ( 17.350 0.000 9.394) 19.730 0.887 ( -4.042 0.000 0.445) 4.067 0.987 ( -0.030 0.000 2.004) 2.004 0.995 ( 7.410 0.000 0.618) 7.436 1.203 ( 0.023 0.000 1.174) 1.174 1.345 ( 5.991 -0.000 -1.308) 6.132 1.458 ( -4.438 0.000 0.490) 4.465 1.569 ( -3.693 0.000 2.106) 4.251 1.579 ( 4.813 -0.000 -0.845) 4.886 1.600 ( -7.418 -0.000 -1.963) 7.673 1.648 ( 0.045 0.000 4.476) 4.476 1.754 ( -1.349 0.000 5.290) 5.459 1.812 ( -5.635 0.000 0.502) 5.657 1.916 ( 11.488 -0.000 -10.156) 15.334 2.000 ( 3.314 -0.000 -1.171) 3.515 2.008 ( -2.186 -0.000 -5.102) 5.551 2.034 ( -3.409 -0.000 -0.733) 3.487 2.098 ( -0.985 -0.000 -0.284) 1.025 2.147 ( -1.367 -0.000 -4.741) 4.934 2.172 ( -5.125 -0.000 -1.707) 5.402 2.200 ( 2.389 0.000 0.448) 2.431 2.347 ( 2.207 -0.000 -0.783) 2.342 2.363 ( 9.682 -0.000 -4.950) 10.874 2.404 ( 2.857 -0.000 -5.858) 6.517 2.458 ( -2.067 0.000 -0.078) 2.068 2.467 ( -0.561 0.000 5.402) 5.431 2.495 ( 1.339 -0.000 -0.360) 1.386 2.600 ( -3.860 -0.000 -1.252) 4.058 2.640 ( -0.330 0.000 1.329) 1.369 2.654 ( -1.141 -0.000 -0.594) 1.286 2.753 ( -0.952 0.000 4.466) 4.567 2.999 ( -2.203 0.000 0.498) 2.259 3.033 ( 3.263 0.000 1.569) 3.621 3.077 ( 3.522 0.000 0.284) 3.534 3.323 ( -2.220 -0.000 -0.239) 2.233 3.433 ( 9.554 -0.000 -6.695) 11.666 3.541 ( -0.614 -0.000 -1.026) 1.196 3.688 ( 2.349 -0.000 -6.377) 6.796 3.696 ( 5.712 0.000 0.355) 5.723 3.829 ( 0.301 -0.000 -3.413) 3.426 3.943 ( 10.067 -0.000 -3.713) 10.730 4.061 ( -0.937 -0.000 -1.099) 1.444 4.191 ( -1.059 0.000 0.773) 1.311 4.383 ( 11.972 -0.000 -5.101) 13.013 4.965 ( -1.509 0.000 1.121) 1.880 5.102 ( -11.057 0.000 3.386) 11.564======================= Grid point 21 (11/32) =======================q-point: ( 0.08 -0.42 -0.08)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 1.64e-04 1.64e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 3.34e-04 3.34e-04 3.34e-04 3.34e-04 Number of triplets: 63Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 0.697 ( 3.802 -0.000 -0.177) 3.806 0.718 ( -7.453 0.000 1.316) 7.569 1.015 ( -9.507 -0.000 -2.130) 9.743 1.052 ( 6.552 0.000 1.044) 6.635 1.101 ( 5.285 0.000 0.656) 5.326 1.112 ( -6.152 0.000 1.836) 6.421 1.316 ( 0.007 -0.000 -2.016) 2.016 1.346 ( -2.012 0.000 0.571) 2.091 1.475 ( -1.813 -0.000 -0.735) 1.956 1.493 ( 3.147 0.000 0.696) 3.223 1.544 ( 4.886 -0.000 -1.913) 5.247 1.562 ( -2.468 -0.000 -0.261) 2.482 1.613 ( -0.276 -0.000 -1.509) 1.534 1.642 ( -7.998 0.000 0.656) 8.025 1.796 ( -4.135 0.000 0.032) 4.135 1.821 ( 1.793 0.000 2.268) 2.891 1.858 ( -2.328 -0.000 -1.577) 2.812 1.897 ( 2.146 0.000 1.738) 2.761 2.026 ( 1.846 -0.000 -0.852) 2.033 2.046 ( 0.392 0.000 1.347) 1.403 2.164 ( -1.642 0.000 0.910) 1.877 2.216 ( 4.170 0.000 3.003) 5.139 2.254 ( -0.426 -0.000 -3.846) 3.869 2.260 ( 1.742 -0.000 -0.571) 1.834 2.363 ( 5.489 0.000 1.277) 5.635 2.381 ( 3.071 0.000 1.604) 3.464 2.484 ( -2.244 -0.000 -0.772) 2.373 2.499 ( -0.395 0.000 0.694) 0.799 2.544 ( -0.375 -0.000 -2.410) 2.439 2.556 ( -0.762 -0.000 -0.427) 0.874 2.637 ( -1.013 -0.000 -1.023) 1.440 2.655 ( 0.850 -0.000 -0.613) 1.049 2.838 ( -5.850 0.000 0.228) 5.854 2.863 ( 3.305 0.000 1.910) 3.817 3.130 ( 0.004 -0.000 -0.992) 0.992 3.151 ( -0.308 0.000 0.647) 0.716 3.443 ( 5.928 -0.000 -0.870) 5.991 3.470 ( -6.214 0.000 1.146) 6.318 3.574 ( -1.316 -0.000 -0.916) 1.603 3.610 ( 3.500 0.000 1.661) 3.874 3.782 ( 2.970 -0.000 -3.000) 4.221 3.853 ( -0.616 0.000 3.025) 3.088 4.072 ( 2.573 -0.000 -0.313) 2.592 4.086 ( -1.148 0.000 1.105) 1.593 4.336 ( 11.039 -0.000 -8.463) 13.910 4.523 ( -12.252 0.000 7.087) 14.155 4.818 ( 4.247 -0.000 -4.103) 5.905 4.918 ( -1.742 0.000 4.046) 4.405======================= Grid point 23 (12/32) =======================q-point: ( 0.08 0.25 0.08)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 1.64e-04 1.64e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 3.34e-04 3.34e-04 3.34e-04 3.34e-04 Number of triplets: 108Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 0.596 ( 7.959 4.760 1.236) 9.355 0.708 ( 11.915 -2.778 3.319) 12.677 0.834 ( -4.238 3.161 1.604) 5.525 1.011 ( 5.086 1.403 1.443) 5.469 1.085 ( 4.302 1.464 0.972) 4.647 1.143 ( 8.115 -2.469 0.402) 8.492 1.226 ( -0.722 1.602 1.092) 2.069 1.314 ( -2.902 -6.882 0.433) 7.482 1.342 ( -2.647 -3.258 -0.053) 4.198 1.452 ( 1.104 -2.209 1.330) 2.805 1.470 ( 1.032 -1.042 1.325) 1.977 1.601 ( -1.413 -1.623 1.595) 2.678 1.623 ( -1.406 -0.168 1.584) 2.125 1.704 ( 0.304 0.923 2.874) 3.034 1.740 ( -1.600 -1.080 3.408) 3.917 1.878 ( -5.226 -3.273 -0.228) 6.171 1.909 ( -6.659 0.977 0.325) 6.738 1.982 ( -3.433 0.623 -0.675) 3.554 2.014 ( -1.459 -1.428 -1.590) 2.587 2.115 ( -1.282 2.129 -6.540) 6.996 2.149 ( 3.022 2.689 -2.285) 4.646 2.208 ( 4.153 0.298 -2.338) 4.775 2.248 ( -0.392 0.254 2.239) 2.288 2.337 ( 1.243 -1.376 -2.238) 2.906 2.411 ( -4.342 1.472 -1.885) 4.957 2.435 ( -0.848 -0.402 -2.380) 2.558 2.451 ( 0.086 0.390 -1.591) 1.641 2.496 ( -1.714 0.494 1.653) 2.432 2.535 ( 1.066 -1.532 2.020) 2.750 2.561 ( 2.354 -1.723 1.610) 3.332 2.578 ( -1.579 -0.249 0.963) 1.866 2.663 ( 3.782 1.698 -1.588) 4.439 2.759 ( 0.972 0.072 2.548) 2.728 2.917 ( -3.515 -1.948 -0.241) 4.026 3.131 ( 2.075 1.563 0.359) 2.622 3.176 ( 0.905 4.824 0.078) 4.908 3.318 ( 5.225 -2.216 -0.276) 5.682 3.558 ( 1.688 1.512 0.393) 2.300 3.584 ( -4.130 3.846 0.616) 5.677 3.719 ( -2.747 4.456 -5.549) 7.629 3.758 ( 2.816 -2.252 0.055) 3.606 3.855 ( 0.757 -0.060 -3.119) 3.210 4.050 ( 0.241 -0.953 -2.089) 2.309 4.066 ( -1.440 -2.843 -0.167) 3.191 4.219 ( 11.868 -1.670 -3.966) 12.624 4.484 ( -5.304 -2.472 5.854) 8.277 4.879 ( -2.877 -1.830 1.680) 3.801 4.945 ( -2.226 0.703 -3.600) 4.291======================= Grid point 25 (13/32) =======================q-point: ( 0.08 -0.08 0.25)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 1.64e-04 1.64e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 3.34e-04 3.34e-04 3.34e-04 3.34e-04 Number of triplets: 72Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 0.592 ( 5.660 10.213 -0.000) 11.676 0.660 ( -2.519 13.666 -0.000) 13.896 0.812 ( 3.933 -4.518 0.000) 5.990 0.995 ( 0.067 6.867 -0.000) 6.867 1.067 ( 3.958 6.714 -0.000) 7.793 1.129 ( -2.959 11.417 -0.000) 11.794 1.236 ( 5.575 -3.623 0.000) 6.649 1.308 ( -7.818 -4.326 -0.000) 8.935 1.347 ( -6.607 -7.422 0.000) 9.936 1.417 ( -5.954 2.934 -0.000) 6.637 1.457 ( 2.198 4.737 -0.000) 5.222 1.583 ( -4.479 -1.398 -0.000) 4.692 1.598 ( 2.724 2.473 0.000) 3.679 1.674 ( 1.041 2.254 -0.000) 2.483 1.686 ( 0.706 -2.662 0.000) 2.754 1.895 ( -1.576 -8.245 0.000) 8.394 1.924 ( -1.765 -0.587 -0.000) 1.860 1.928 ( -1.495 -7.179 0.000) 7.333 2.140 ( -2.307 -0.750 -0.000) 2.426 2.141 ( 2.594 -4.222 0.000) 4.955 2.195 ( 5.942 -0.952 0.000) 6.018 2.230 ( -1.464 -2.249 0.000) 2.684 2.239 ( 0.487 0.042 0.000) 0.489 2.348 ( -2.839 5.874 -0.000) 6.524 2.373 ( 2.407 0.594 0.000) 2.479 2.454 ( 0.702 0.203 0.000) 0.731 2.483 ( -1.596 -1.915 0.000) 2.493 2.485 ( -3.924 -1.785 -0.000) 4.311 2.535 ( -0.242 1.543 -0.000) 1.562 2.547 ( 0.991 -0.412 0.000) 1.074 2.579 ( -0.295 -2.611 0.000) 2.628 2.658 ( 1.893 0.539 0.000) 1.968 2.730 ( 0.809 4.451 -0.000) 4.523 2.926 ( -1.972 -2.784 0.000) 3.412 3.125 ( 1.339 1.695 -0.000) 2.160 3.176 ( 5.152 1.268 0.000) 5.306 3.321 ( -2.281 5.622 -0.000) 6.067 3.553 ( 0.986 1.078 -0.000) 1.461 3.577 ( 3.440 -4.121 0.000) 5.369 3.759 ( -1.857 1.330 -0.000) 2.284 3.789 ( 4.269 -5.124 0.000) 6.669 3.895 ( 0.742 0.022 0.000) 0.742 4.064 ( -4.255 -2.104 -0.000) 4.747 4.100 ( -0.864 0.354 -0.000) 0.934 4.267 ( -1.160 14.319 -0.000) 14.366 4.387 ( -4.679 -9.968 0.000) 11.012 4.851 ( -2.615 -3.576 0.000) 4.430 5.010 ( 1.617 -1.155 0.000) 1.987======================= Grid point 26 (14/32) =======================q-point: ( 0.08 0.25 0.25)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 1.64e-04 1.64e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 3.34e-04 3.34e-04 3.34e-04 3.34e-04 Number of triplets: 108Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 0.744 ( 5.545 -12.120 1.610) 13.425 0.786 ( -4.556 -12.719 -1.720) 13.620 0.820 ( -4.890 4.718 1.167) 6.895 0.851 ( 4.630 4.054 -1.233) 6.276 1.135 ( 3.338 -0.227 0.047) 3.346 1.148 ( -2.803 -0.168 -0.800) 2.920 1.238 ( 4.690 0.899 0.909) 4.861 1.249 ( -2.981 1.858 -0.235) 3.520 1.354 ( 1.090 -4.871 1.021) 5.095 1.372 ( 7.818 -4.519 2.084) 9.268 1.406 ( 1.488 -5.777 -1.473) 6.145 1.465 ( -7.158 -3.733 -3.585) 8.833 1.701 ( 3.645 2.878 0.701) 4.697 1.716 ( -5.440 2.974 -0.640) 6.233 1.785 ( -0.217 -0.707 1.741) 1.892 1.835 ( 4.058 1.223 -1.593) 4.528 1.913 ( 3.833 3.585 1.537) 5.468 1.949 ( 0.007 -0.602 6.055) 6.085 1.981 ( -3.531 3.371 -4.197) 6.438 2.122 ( -1.346 1.348 -8.014) 8.237 2.210 ( -1.903 -0.477 4.701) 5.094 2.237 ( 1.104 -0.166 5.492) 5.604 2.248 ( -0.906 -1.824 3.186) 3.781 2.290 ( -2.522 -2.100 -0.742) 3.365 2.352 ( 2.553 -1.928 -4.742) 5.720 2.413 ( -2.355 2.218 -6.802) 7.532 2.450 ( 2.020 2.103 1.080) 3.109 2.486 ( -1.349 2.617 -1.781) 3.441 2.524 ( -0.366 0.649 5.197) 5.250 2.617 ( 1.192 3.213 -1.268) 3.655 2.648 ( 0.961 -0.502 2.335) 2.574 2.683 ( -0.763 -0.932 0.636) 1.362 2.789 ( -3.174 -3.135 -0.641) 4.507 2.798 ( 3.525 -1.838 -0.947) 4.087 3.195 ( 0.966 1.036 1.052) 1.764 3.218 ( -0.765 1.139 -0.831) 1.604 3.473 ( -9.078 2.923 0.099) 9.538 3.476 ( 8.262 2.774 -0.254) 8.719 3.662 ( 2.257 2.042 2.064) 3.678 3.722 ( 0.879 -3.972 2.688) 4.876 3.732 ( -3.514 2.917 -3.399) 5.693 3.783 ( -1.974 -4.320 -2.362) 5.305 4.023 ( -1.941 1.565 1.615) 2.970 4.060 ( 1.314 1.652 -1.382) 2.523 4.214 ( -7.851 -5.126 6.679) 11.512 4.373 ( 9.351 -5.978 -6.402) 12.813 4.813 ( -1.782 -0.261 6.211) 6.467 4.957 ( 0.261 0.874 -5.328) 5.406======================= Grid point 28 (15/32) =======================q-point: ( 0.08 -0.08 0.42)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 1.64e-04 1.64e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 3.34e-04 3.34e-04 3.34e-04 3.34e-04 Number of triplets: 72Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 0.724 ( -11.972 6.091 -0.000) 13.432 0.805 ( 5.029 -4.637 0.000) 6.841 0.810 ( -13.710 -4.220 -0.000) 14.344 0.866 ( 3.750 4.295 -0.000) 5.702 1.141 ( -0.112 4.103 -0.000) 4.104 1.158 ( -0.341 -2.892 0.000) 2.912 1.218 ( -0.118 4.236 -0.000) 4.238 1.252 ( 1.435 -1.674 0.000) 2.205 1.335 ( -4.009 10.515 -0.000) 11.254 1.351 ( -3.348 0.710 -0.000) 3.423 1.440 ( -5.560 2.569 -0.000) 6.125 1.513 ( -1.552 -5.716 0.000) 5.923 1.688 ( 3.105 1.169 0.000) 3.318 1.726 ( 2.828 -6.107 0.000) 6.730 1.774 ( -2.213 2.978 -0.000) 3.711 1.838 ( 1.669 1.624 0.000) 2.329 1.861 ( 0.227 1.480 -0.000) 1.497 1.915 ( 2.474 5.283 -0.000) 5.834 2.080 ( -1.805 -0.210 -0.000) 1.817 2.113 ( 3.654 -5.171 0.000) 6.332 2.153 ( -1.880 -0.904 -0.000) 2.086 2.202 ( -0.787 -1.583 0.000) 1.768 2.272 ( 3.593 -3.186 0.000) 4.802 2.309 ( -2.297 -0.216 -0.000) 2.307 2.355 ( 1.219 -2.138 0.000) 2.461 2.449 ( 1.175 2.886 -0.000) 3.116 2.459 ( -3.015 3.195 -0.000) 4.393 2.509 ( 3.260 -2.247 0.000) 3.959 2.536 ( 4.367 -3.770 0.000) 5.769 2.569 ( -1.186 1.010 -0.000) 1.558 2.642 ( -1.935 -1.515 -0.000) 2.458 2.653 ( 2.855 3.919 -0.000) 4.849 2.805 ( -3.774 -3.070 -0.000) 4.865 2.811 ( -1.652 3.661 -0.000) 4.016 3.180 ( 1.012 1.135 -0.000) 1.521 3.228 ( 1.202 -0.709 0.000) 1.396 3.471 ( 2.864 -8.855 0.000) 9.307 3.481 ( 2.941 7.207 -0.000) 7.784 3.643 ( 2.719 2.919 -0.000) 3.989 3.682 ( -4.949 -1.120 -0.000) 5.074 3.780 ( 5.442 -5.581 0.000) 7.795 3.818 ( -6.129 -0.549 -0.000) 6.153 4.001 ( 0.799 -0.986 0.000) 1.269 4.084 ( -3.822 -8.180 0.000) 9.029 4.113 ( 0.751 0.664 0.000) 1.002 4.464 ( -5.776 10.928 -0.000) 12.361 4.724 ( -1.192 -3.666 0.000) 3.855 5.023 ( 1.188 -0.440 0.000) 1.267======================= Grid point 33 (16/32) =======================q-point: ( 0.08 0.58 -0.42)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 1.64e-04 1.64e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 3.34e-04 3.34e-04 3.34e-04 3.34e-04 Number of triplets: 108Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 0.662 ( 1.367 -1.685 3.925) 4.485 0.778 ( -3.708 -9.561 2.162) 10.480 0.866 ( 1.995 2.528 0.859) 3.333 1.054 ( 2.215 -1.961 1.400) 3.273 1.105 ( 1.684 -1.590 1.287) 2.650 1.155 ( -3.771 -2.904 1.279) 4.928 1.268 ( -2.205 0.619 0.677) 2.388 1.335 ( -3.483 -0.458 1.600) 3.860 1.361 ( -0.846 0.940 1.923) 2.302 1.459 ( 0.556 -1.227 -0.660) 1.500 1.485 ( -2.547 2.564 -0.167) 3.618 1.629 ( 0.481 1.921 0.185) 1.989 1.659 ( -4.245 6.737 1.517) 8.106 1.776 ( -5.175 7.001 0.933) 8.756 1.810 ( 1.523 -0.823 4.169) 4.514 1.895 ( -0.274 1.990 -0.430) 2.054 1.919 ( -0.025 2.672 0.922) 2.827 1.957 ( -0.438 4.946 2.884) 5.742 1.962 ( -0.060 0.982 -4.243) 4.356 2.073 ( 2.474 -1.869 2.393) 3.917 2.133 ( 0.963 -5.631 0.315) 5.721 2.184 ( 4.270 -5.723 0.324) 7.148 2.222 ( 0.849 -2.128 -5.494) 5.952 2.253 ( -0.003 -0.939 -0.917) 1.313 2.299 ( -1.371 1.230 -5.677) 5.969 2.351 ( 2.838 0.038 -3.144) 4.236 2.435 ( 0.937 -3.398 -3.588) 5.030 2.526 ( -0.060 1.394 -0.679) 1.552 2.583 ( 1.119 1.165 1.606) 2.278 2.587 ( -2.636 2.955 1.893) 4.389 2.611 ( -0.668 -2.152 1.698) 2.822 2.649 ( 0.597 -1.938 0.603) 2.116 2.805 ( -1.501 -0.241 1.299) 2.000 2.930 ( -1.831 4.328 1.119) 4.831 3.134 ( 1.905 -1.911 -0.108) 2.700 3.181 ( 4.163 -0.502 0.337) 4.207 3.311 ( -1.969 -4.657 -0.266) 5.063 3.568 ( 2.695 -3.481 0.198) 4.407 3.585 ( 4.209 -3.967 -4.490) 7.322 3.607 ( 2.961 5.016 1.356) 5.981 3.745 ( 0.785 -1.396 -2.828) 3.250 3.802 ( -2.821 -2.998 0.671) 4.171 4.011 ( -0.919 -2.964 -2.191) 3.799 4.029 ( -0.305 -3.151 -3.102) 4.432 4.142 ( -2.870 -2.584 -1.372) 4.098 4.577 ( 1.788 -4.464 1.662) 5.088 4.863 ( -4.422 9.457 -0.460) 10.450 4.961 ( 0.096 1.457 2.454) 2.856======================= Grid point 37 (17/32) =======================q-point: ( 0.17 -0.17 -0.17)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 1.64e-04 1.64e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 3.34e-04 3.34e-04 3.34e-04 3.34e-04 Number of triplets: 50Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 0.530 ( -11.630 0.000 -0.000) 11.630 0.709 ( -15.535 0.000 -0.000) 15.535 0.766 ( 4.524 -0.000 0.000) 4.524 0.980 ( -16.519 0.000 -0.000) 16.519 1.007 ( -4.891 0.000 -0.000) 4.891 1.157 ( 2.314 -0.000 0.000) 2.314 1.200 ( -10.172 0.000 -0.000) 10.172 1.380 ( 1.194 -0.000 0.000) 1.194 1.436 ( 4.515 -0.000 0.000) 4.515 1.438 ( 5.457 -0.000 0.000) 5.457 1.500 ( -3.595 0.000 -0.000) 3.595 1.608 ( -0.897 0.000 -0.000) 0.897 1.630 ( 7.315 -0.000 0.000) 7.315 1.644 ( 3.350 -0.000 0.000) 3.350 1.651 ( -8.596 0.000 -0.000) 8.596 1.885 ( 7.506 -0.000 0.000) 7.506 1.963 ( 8.029 -0.000 0.000) 8.029 1.982 ( 3.985 -0.000 0.000) 3.985 2.078 ( -1.464 0.000 -0.000) 1.464 2.119 ( 3.527 -0.000 0.000) 3.527 2.169 ( 0.405 -0.000 0.000) 0.405 2.238 ( 0.516 -0.000 0.000) 0.516 2.245 ( 2.498 -0.000 0.000) 2.498 2.339 ( -2.427 0.000 -0.000) 2.427 2.378 ( -7.010 0.000 -0.000) 7.010 2.440 ( 2.408 -0.000 0.000) 2.408 2.507 ( 5.684 -0.000 0.000) 5.684 2.531 ( -2.507 0.000 -0.000) 2.507 2.536 ( -0.021 0.000 -0.000) 0.021 2.579 ( -2.672 0.000 -0.000) 2.672 2.583 ( 4.664 -0.000 0.000) 4.664 2.600 ( 2.180 -0.000 0.000) 2.180 2.720 ( -5.457 0.000 -0.000) 5.457 2.947 ( 2.668 -0.000 0.000) 2.668 3.111 ( -4.014 0.000 -0.000) 4.014 3.115 ( -0.096 0.000 -0.000) 0.096 3.357 ( -5.196 0.000 -0.000) 5.196 3.527 ( 1.944 -0.000 0.000) 1.944 3.544 ( -0.395 0.000 -0.000) 0.395 3.737 ( 5.096 -0.000 0.000) 5.096 3.778 ( -1.720 0.000 -0.000) 1.720 3.872 ( -0.723 0.000 -0.000) 0.723 4.101 ( -0.709 0.000 -0.000) 0.709 4.133 ( 2.884 -0.000 0.000) 2.884 4.285 ( -16.248 0.000 -0.000) 16.248 4.436 ( 10.654 -0.000 0.000) 10.654 4.890 ( 4.635 -0.000 0.000) 4.635 4.979 ( 0.777 -0.000 0.000) 0.777======================= Grid point 38 (18/32) =======================q-point: ( 0.17 0.17 -0.17)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 1.64e-04 1.64e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 3.34e-04 3.34e-04 3.34e-04 3.34e-04 Number of triplets: 26Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 0.291 ( 0.000 0.000 11.441) 11.441 0.291 ( 0.000 0.000 11.441) 11.441 0.466 ( 0.000 0.000 18.832) 18.832 0.878 ( -0.000 -0.000 -0.263) 0.263 0.878 ( -0.000 -0.000 -0.263) 0.263 0.935 ( -0.000 -0.000 -2.266) 2.266 1.080 ( 0.000 0.000 3.056) 3.056 1.213 ( 0.000 0.000 1.535) 1.535 1.213 ( 0.000 0.000 1.535) 1.535 1.554 ( -0.000 -0.000 -0.067) 0.067 1.620 ( 0.000 0.000 0.537) 0.537 1.620 ( 0.000 0.000 0.537) 0.537 1.664 ( 0.000 0.000 3.934) 3.934 1.768 ( -0.000 -0.000 -1.048) 1.048 1.771 ( 0.000 0.000 5.356) 5.356 1.935 ( 0.000 0.000 0.497) 0.497 1.935 ( 0.000 0.000 0.497) 0.497 2.059 ( -0.000 -0.000 -4.864) 4.864 2.059 ( -0.000 -0.000 -4.864) 4.864 2.067 ( 0.000 0.000 0.770) 0.770 2.147 ( -0.000 -0.000 -0.335) 0.335 2.227 ( -0.000 -0.000 -1.970) 1.970 2.227 ( -0.000 -0.000 -1.970) 1.970 2.262 ( 0.000 0.000 0.328) 0.328 2.276 ( -0.000 -0.000 -0.287) 0.287 2.373 ( -0.000 -0.000 -6.181) 6.181 2.480 ( 0.000 0.000 3.569) 3.569 2.480 ( 0.000 0.000 3.569) 3.569 2.487 ( -0.000 -0.000 -4.355) 4.355 2.641 ( 0.000 0.000 1.017) 1.017 2.641 ( 0.000 0.000 1.017) 1.017 2.674 ( -0.000 -0.000 -3.923) 3.923 2.767 ( 0.000 0.000 4.244) 4.244 3.022 ( 0.000 0.000 0.674) 0.674 3.027 ( 0.000 0.000 1.242) 1.242 3.027 ( 0.000 0.000 1.242) 1.242 3.197 ( -0.000 -0.000 -1.093) 1.093 3.374 ( -0.000 -0.000 -0.434) 0.434 3.554 ( -0.000 -0.000 -1.667) 1.667 3.614 ( 0.000 0.000 0.597) 0.597 3.614 ( 0.000 0.000 0.597) 0.597 3.826 ( -0.000 -0.000 -2.709) 2.709 3.826 ( -0.000 -0.000 -2.709) 2.709 4.091 ( -0.000 -0.000 -0.054) 0.054 4.204 ( 0.000 0.000 0.682) 0.682 4.204 ( 0.000 0.000 0.682) 0.682 4.979 ( 0.000 0.000 1.074) 1.074 5.256 ( 0.000 0.000 0.333) 0.333======================= Grid point 39 (19/32) =======================q-point: ( 0.17 0.50 -0.17)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 1.64e-04 1.64e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 3.34e-04 3.34e-04 3.34e-04 3.34e-04 Number of triplets: 67Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 0.651 ( 0.752 0.000 6.126) 6.172 0.816 ( 4.345 0.000 2.609) 5.068 0.855 ( 3.866 0.000 1.246) 4.062 1.038 ( 7.616 -0.000 -1.132) 7.699 1.043 ( 1.053 0.000 2.854) 3.042 1.233 ( -3.892 0.000 2.392) 4.569 1.277 ( 12.995 0.000 1.782) 13.116 1.372 ( -4.077 -0.000 -0.250) 4.084 1.388 ( 0.226 0.000 1.159) 1.181 1.428 ( -3.551 -0.000 -0.868) 3.656 1.527 ( -2.794 -0.000 -1.679) 3.259 1.642 ( -1.838 0.000 0.939) 2.064 1.704 ( -6.620 0.000 0.819) 6.670 1.772 ( -0.174 0.000 4.965) 4.968 1.830 ( -3.045 0.000 2.569) 3.984 1.906 ( -2.099 0.000 1.310) 2.474 1.934 ( -4.434 0.000 1.922) 4.833 1.941 ( -8.653 -0.000 -2.080) 8.900 2.000 ( 7.218 0.000 0.493) 7.235 2.002 ( -0.731 -0.000 -1.253) 1.451 2.124 ( 2.484 0.000 1.436) 2.869 2.139 ( 5.687 -0.000 -2.544) 6.230 2.215 ( 2.995 -0.000 -3.685) 4.748 2.252 ( -0.780 -0.000 -1.519) 1.708 2.308 ( 3.882 -0.000 -5.733) 6.923 2.331 ( -3.082 -0.000 -4.730) 5.645 2.429 ( 5.075 -0.000 -2.395) 5.612 2.525 ( -1.190 -0.000 -0.399) 1.255 2.571 ( 0.009 0.000 0.207) 0.208 2.616 ( -1.131 0.000 3.077) 3.279 2.627 ( 0.553 -0.000 -0.102) 0.563 2.637 ( -1.289 0.000 1.835) 2.243 2.822 ( 0.490 0.000 1.877) 1.940 2.949 ( -4.635 0.000 1.100) 4.764 3.116 ( 1.517 0.000 0.276) 1.542 3.130 ( 1.944 0.000 0.170) 1.951 3.336 ( 3.780 -0.000 -0.553) 3.821 3.516 ( 8.227 -0.000 -1.633) 8.387 3.545 ( 2.513 -0.000 0.048) 2.514 3.586 ( -4.196 -0.000 -0.578) 4.236 3.731 ( 0.202 -0.000 -4.759) 4.763 3.821 ( 3.907 0.000 2.089) 4.431 4.033 ( 0.921 -0.000 -0.817) 1.231 4.034 ( 8.674 -0.000 -4.785) 9.907 4.184 ( 0.731 -0.000 -1.614) 1.772 4.544 ( 8.632 0.000 0.628) 8.655 4.915 ( -12.240 0.000 1.175) 12.296 4.960 ( -2.045 0.000 1.953) 2.828======================= Grid point 44 (20/32) =======================q-point: ( 0.17 0.17 0.17)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 1.64e-04 1.64e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 3.34e-04 3.34e-04 3.34e-04 3.34e-04 Number of triplets: 64Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 0.670 ( 0.090 0.090 2.306) 2.309 0.723 ( 6.699 6.699 -0.682) 9.499 0.881 ( 0.038 0.038 0.776) 0.777 0.979 ( -9.683 -9.683 -1.237) 13.749 1.062 ( 3.399 3.399 1.880) 5.161 1.168 ( 2.387 2.387 0.798) 3.469 1.199 ( -2.114 -2.114 0.326) 3.007 1.237 ( 1.177 1.177 1.922) 2.543 1.301 ( -1.876 -1.876 1.047) 2.852 1.361 ( -2.695 -2.695 0.953) 3.929 1.482 ( -5.134 -5.134 1.038) 7.334 1.571 ( 5.868 5.868 0.682) 8.326 1.636 ( -7.537 -7.537 -1.284) 10.737 1.702 ( 4.744 4.744 -0.565) 6.732 1.755 ( 3.764 3.764 2.645) 5.945 1.825 ( -1.979 -1.979 2.382) 3.675 1.902 ( -2.327 -2.327 -0.071) 3.292 1.960 ( -1.160 -1.160 4.400) 4.695 2.022 ( 0.179 0.179 -3.771) 3.780 2.137 ( 0.080 0.080 -8.789) 8.790 2.201 ( 2.037 2.037 2.596) 3.878 2.222 ( 1.740 1.740 -2.203) 3.303 2.252 ( -0.653 -0.653 2.243) 2.426 2.294 ( -1.151 -1.151 0.528) 1.711 2.394 ( -2.356 -2.356 -1.579) 3.687 2.436 ( -0.513 -0.513 -2.841) 2.932 2.448 ( -2.926 -2.926 -2.722) 4.953 2.510 ( 1.097 1.097 -0.409) 1.604 2.524 ( 0.626 0.626 4.927) 5.006 2.570 ( 3.430 3.430 2.156) 5.308 2.588 ( 1.101 1.101 -0.801) 1.752 2.698 ( 1.205 1.205 -0.498) 1.776 2.753 ( 0.023 0.023 0.739) 0.739 2.862 ( -3.364 -3.364 -0.255) 4.764 3.165 ( 1.595 1.595 0.741) 2.374 3.248 ( -0.894 -0.894 -0.324) 1.305 3.324 ( 5.759 5.759 -0.535) 8.162 3.603 ( 2.748 2.748 1.398) 4.130 3.660 ( -3.832 -3.832 -1.234) 5.558 3.660 ( -0.372 -0.372 1.967) 2.036 3.799 ( -0.737 -0.737 -4.780) 4.893 3.807 ( -0.700 -0.700 -2.960) 3.121 4.039 ( 0.299 0.299 -2.532) 2.567 4.049 ( -0.231 -0.231 2.397) 2.419 4.222 ( 3.535 3.535 -5.385) 7.348 4.381 ( -7.181 -7.181 7.690) 12.739 4.847 ( -1.487 -1.487 3.734) 4.285 4.953 ( 0.161 0.161 -5.411) 5.416======================= Grid point 46 (21/32) =======================q-point: ( 0.17 -0.17 0.33)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 1.64e-04 1.64e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 3.34e-04 3.34e-04 3.34e-04 3.34e-04 Number of triplets: 72Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 0.721 ( 2.598 -2.098 0.000) 3.339 0.783 ( 3.783 6.560 -0.000) 7.572 0.920 ( -6.299 8.928 -0.000) 10.927 1.026 ( -5.326 -6.443 0.000) 8.359 1.137 ( 0.962 4.681 -0.000) 4.779 1.178 ( 3.638 -0.460 0.000) 3.667 1.210 ( -4.740 -3.288 -0.000) 5.769 1.276 ( -5.030 6.073 -0.000) 7.886 1.441 ( -5.255 11.838 -0.000) 12.952 1.447 ( -4.469 -1.989 -0.000) 4.891 1.526 ( 0.217 -7.009 0.000) 7.013 1.552 ( -4.319 3.772 -0.000) 5.735 1.592 ( 5.369 -5.236 0.000) 7.500 1.678 ( 2.013 4.892 -0.000) 5.289 1.811 ( -0.396 6.959 -0.000) 6.970 1.829 ( -1.517 3.806 -0.000) 4.097 1.844 ( 2.163 2.658 -0.000) 3.427 1.886 ( -1.287 -2.466 0.000) 2.781 2.044 ( 2.042 -4.952 0.000) 5.357 2.131 ( -2.869 -0.009 -0.000) 2.869 2.164 ( 5.725 -2.022 0.000) 6.072 2.183 ( -0.935 -1.979 0.000) 2.188 2.204 ( 0.474 -2.787 0.000) 2.827 2.371 ( -1.689 -5.277 0.000) 5.541 2.373 ( -1.883 -3.306 0.000) 3.804 2.404 ( 2.653 -2.322 0.000) 3.526 2.446 ( 2.310 -4.828 0.000) 5.352 2.462 ( 0.959 -0.072 0.000) 0.962 2.517 ( -1.552 4.623 -0.000) 4.877 2.592 ( -1.173 2.914 -0.000) 3.142 2.604 ( 1.756 2.468 -0.000) 3.028 2.653 ( 1.011 -1.128 0.000) 1.515 2.840 ( -0.973 5.772 -0.000) 5.854 2.868 ( -2.228 -2.842 0.000) 3.612 3.141 ( 2.211 0.243 0.000) 2.225 3.187 ( 2.350 0.186 0.000) 2.357 3.437 ( 0.542 -5.965 0.000) 5.990 3.470 ( -0.868 5.403 -0.000) 5.473 3.591 ( 1.962 2.625 -0.000) 3.277 3.675 ( 4.072 -5.546 0.000) 6.881 3.739 ( -0.631 -3.627 0.000) 3.681 3.895 ( -1.083 -0.898 -0.000) 1.407 4.025 ( -3.121 -1.579 -0.000) 3.497 4.112 ( -0.739 0.851 -0.000) 1.127 4.161 ( -3.060 -11.641 0.000) 12.037 4.576 ( -4.402 15.202 -0.000) 15.827 4.746 ( -0.813 -6.736 0.000) 6.785 4.992 ( 1.669 -0.399 0.000) 1.716======================= Grid point 47 (22/32) =======================q-point: ( 0.17 0.17 0.33)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 1.64e-04 1.64e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 3.34e-04 3.34e-04 3.34e-04 3.34e-04 Number of triplets: 39Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 0.579 ( -0.000 -0.000 1.493) 1.493 0.615 ( -0.000 -0.000 -1.337) 1.337 0.885 ( -0.000 -0.000 0.777) 0.777 0.902 ( 0.000 0.000 -0.628) 0.628 1.137 ( -0.000 -0.000 0.141) 0.141 1.152 ( -0.000 -0.000 -0.811) 0.811 1.239 ( 0.000 0.000 1.638) 1.638 1.275 ( -0.000 -0.000 2.877) 2.877 1.301 ( 0.000 0.000 -3.328) 3.328 1.324 ( -0.000 -0.000 2.975) 2.975 1.338 ( 0.000 0.000 -2.262) 2.262 1.416 ( -0.000 -0.000 -4.608) 4.608 1.733 ( -0.000 -0.000 0.304) 0.304 1.749 ( -0.000 -0.000 -0.969) 0.969 1.772 ( -0.000 -0.000 2.865) 2.865 1.848 ( -0.000 -0.000 -3.407) 3.407 1.941 ( -0.000 -0.000 7.725) 7.725 1.973 ( 0.000 0.000 2.031) 2.031 2.026 ( -0.000 -0.000 -2.425) 2.425 2.140 ( -0.000 -0.000 -9.076) 9.076 2.191 ( -0.000 -0.000 3.975) 3.975 2.222 ( -0.000 -0.000 2.325) 2.325 2.228 ( -0.000 -0.000 7.470) 7.470 2.272 ( -0.000 -0.000 -1.596) 1.596 2.311 ( 0.000 0.000 -5.593) 5.593 2.428 ( -0.000 -0.000 -8.448) 8.448 2.493 ( 0.000 0.000 1.824) 1.824 2.538 ( -0.000 -0.000 7.081) 7.081 2.541 ( -0.000 -0.000 -1.846) 1.846 2.625 ( -0.000 -0.000 3.526) 3.526 2.663 ( -0.000 -0.000 0.508) 0.508 2.673 ( -0.000 -0.000 -4.348) 4.348 2.738 ( -0.000 -0.000 1.537) 1.537 2.774 ( -0.000 -0.000 -1.293) 1.293 3.201 ( -0.000 -0.000 1.096) 1.096 3.226 ( -0.000 -0.000 -0.892) 0.892 3.539 ( -0.000 -0.000 -0.194) 0.194 3.542 ( -0.000 -0.000 -0.342) 0.342 3.609 ( -0.000 -0.000 2.440) 2.440 3.677 ( -0.000 -0.000 -3.042) 3.042 3.719 ( -0.000 -0.000 3.058) 3.058 3.798 ( -0.000 -0.000 -3.454) 3.454 4.055 ( -0.000 -0.000 2.518) 2.518 4.106 ( -0.000 -0.000 -1.616) 1.616 4.127 ( 0.000 0.000 6.619) 6.619 4.293 ( -0.000 -0.000 -6.878) 6.878 4.810 ( -0.000 -0.000 6.913) 6.913 4.966 ( -0.000 -0.000 -5.653) 5.653======================= Grid point 50 (23/32) =======================q-point: ( 0.17 0.83 -0.50)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 1.64e-04 1.64e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 3.34e-04 3.34e-04 3.34e-04 3.34e-04 Number of triplets: 44Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 0.725 ( 2.210 -2.210 0.000) 3.125 0.734 ( -1.409 1.409 -0.000) 1.993 0.906 ( 0.328 -0.328 0.000) 0.464 0.974 ( -11.608 11.608 -0.000) 16.417 1.116 ( 1.329 -1.329 0.000) 1.879 1.202 ( 3.091 -3.091 0.000) 4.371 1.206 ( -2.559 2.559 -0.000) 3.619 1.295 ( -2.759 2.759 -0.000) 3.902 1.379 ( -1.872 1.872 -0.000) 2.648 1.449 ( -0.370 0.370 -0.000) 0.524 1.556 ( -7.169 7.169 -0.000) 10.139 1.561 ( 7.543 -7.543 0.000) 10.668 1.572 ( -10.515 10.515 -0.000) 14.871 1.657 ( 1.592 -1.592 0.000) 2.252 1.812 ( 0.537 -0.537 0.000) 0.760 1.885 ( -4.739 4.739 -0.000) 6.702 1.911 ( 0.025 -0.025 0.000) 0.035 1.998 ( -2.461 2.461 -0.000) 3.480 2.018 ( 4.112 -4.112 0.000) 5.815 2.092 ( -1.216 1.216 -0.000) 1.720 2.158 ( -0.943 0.943 -0.000) 1.333 2.167 ( 1.366 -1.366 0.000) 1.931 2.207 ( 3.322 -3.322 0.000) 4.698 2.278 ( 1.187 -1.187 0.000) 1.678 2.319 ( 1.253 -1.253 0.000) 1.772 2.397 ( 6.419 -6.419 0.000) 9.079 2.425 ( 6.660 -6.660 0.000) 9.419 2.539 ( 0.546 -0.546 0.000) 0.772 2.545 ( -2.089 2.089 -0.000) 2.955 2.552 ( -4.520 4.520 -0.000) 6.393 2.636 ( -0.297 0.297 -0.000) 0.420 2.694 ( 1.353 -1.353 0.000) 1.913 2.774 ( -1.529 1.529 -0.000) 2.162 2.891 ( -3.573 3.573 -0.000) 5.053 3.176 ( 1.692 -1.692 0.000) 2.393 3.241 ( -1.008 1.008 -0.000) 1.425 3.311 ( 5.331 -5.331 0.000) 7.539 3.598 ( 2.261 -2.261 0.000) 3.197 3.645 ( -4.103 4.103 -0.000) 5.802 3.662 ( 5.379 -5.379 0.000) 7.607 3.683 ( -0.246 0.246 -0.000) 0.348 3.823 ( 0.349 -0.349 0.000) 0.493 3.954 ( 3.680 -3.680 0.000) 5.204 3.984 ( -0.098 0.098 -0.000) 0.139 4.119 ( -0.000 0.000 -0.000) 0.001 4.651 ( 3.323 -3.323 0.000) 4.699 4.691 ( -10.503 10.503 -0.000) 14.853 5.011 ( 0.803 -0.803 0.000) 1.136======================= Grid point 56 (24/32) =======================q-point: ( 0.17 0.50 -0.33)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 1.64e-04 1.64e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 3.34e-04 3.34e-04 3.34e-04 3.34e-04 Number of triplets: 66Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 0.616 ( 4.375 -4.375 3.691) 7.205 0.661 ( 0.338 -0.338 9.403) 9.415 0.884 ( 0.333 -0.333 -0.391) 0.612 0.934 ( 7.740 -7.740 0.684) 10.968 1.028 ( 4.428 -4.428 3.338) 7.096 1.069 ( 0.671 -0.671 4.254) 4.358 1.280 ( -0.461 0.461 2.115) 2.213 1.360 ( 0.783 -0.783 1.895) 2.195 1.433 ( -5.280 5.280 0.479) 7.482 1.496 ( -3.991 3.991 -0.729) 5.691 1.578 ( -3.233 3.233 -0.322) 4.583 1.636 ( 1.278 -1.278 2.174) 2.827 1.732 ( -0.049 0.049 5.138) 5.138 1.838 ( -3.241 3.241 1.877) 4.953 1.866 ( 13.219 -13.219 -5.295) 19.430 1.880 ( -1.915 1.915 3.060) 4.087 1.900 ( 0.035 -0.035 -1.362) 1.363 1.939 ( -0.463 0.463 -4.919) 4.963 2.011 ( 1.753 -1.753 1.075) 2.703 2.067 ( -5.223 5.223 0.591) 7.410 2.101 ( 0.032 -0.032 -2.003) 2.004 2.114 ( -1.870 1.870 1.314) 2.953 2.170 ( 2.783 -2.783 -3.703) 5.404 2.246 ( -0.389 0.389 -0.248) 0.603 2.276 ( 1.899 -1.899 -6.468) 7.003 2.369 ( 0.121 -0.121 -5.111) 5.114 2.392 ( 1.634 -1.634 -4.703) 5.240 2.518 ( 0.264 -0.264 0.239) 0.443 2.580 ( 0.535 -0.535 2.963) 3.058 2.589 ( 0.585 -0.585 2.867) 2.984 2.635 ( -1.205 1.205 0.153) 1.710 2.644 ( -1.151 1.151 0.829) 1.827 2.821 ( -1.257 1.257 1.895) 2.598 2.998 ( -2.255 2.255 1.246) 3.423 3.092 ( 1.746 -1.746 0.249) 2.481 3.132 ( 3.516 -3.516 1.348) 5.152 3.286 ( -1.445 1.445 -0.303) 2.066 3.409 ( 9.406 -9.406 -5.756) 14.494 3.525 ( 1.293 -1.293 -0.722) 1.966 3.687 ( 0.485 -0.485 -0.073) 0.690 3.689 ( 1.390 -1.390 1.174) 2.290 3.779 ( 0.507 -0.507 -2.546) 2.645 3.882 ( 5.002 -5.002 -5.584) 9.012 4.033 ( -0.935 0.935 -0.928) 1.615 4.155 ( -2.536 2.536 0.886) 3.694 4.439 ( 7.153 -7.153 -0.835) 10.150 4.985 ( -0.832 0.832 1.402) 1.831 5.064 ( -8.252 8.252 1.875) 11.820======================= Grid point 57 (25/32) =======================q-point: ( 0.25 -0.25 -0.25)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 1.64e-04 1.64e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 3.34e-04 3.34e-04 3.34e-04 3.34e-04 Number of triplets: 42Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 0.700 ( 0.929 -0.000 0.000) 0.929 0.737 ( -8.137 0.000 -0.000) 8.137 0.984 ( -9.988 0.000 -0.000) 9.988 1.071 ( 6.903 -0.000 0.000) 6.903 1.109 ( 1.948 -0.000 0.000) 1.948 1.149 ( -7.608 0.000 -0.000) 7.608 1.279 ( 0.035 -0.000 0.000) 0.035 1.350 ( -3.867 0.000 -0.000) 3.867 1.465 ( -0.491 0.000 -0.000) 0.491 1.499 ( 5.244 -0.000 0.000) 5.244 1.513 ( 3.381 -0.000 0.000) 3.381 1.554 ( -0.116 0.000 -0.000) 0.116 1.594 ( -5.350 0.000 -0.000) 5.350 1.648 ( -9.876 0.000 -0.000) 9.876 1.808 ( -0.700 0.000 -0.000) 0.700 1.828 ( -8.084 0.000 -0.000) 8.084 1.869 ( -1.250 0.000 -0.000) 1.250 1.902 ( 3.757 -0.000 0.000) 3.757 2.039 ( 4.184 -0.000 0.000) 4.184 2.078 ( 0.889 -0.000 0.000) 0.889 2.171 ( -0.907 0.000 -0.000) 0.907 2.191 ( 2.537 -0.000 0.000) 2.537 2.198 ( 3.227 -0.000 0.000) 3.227 2.356 ( 6.894 -0.000 0.000) 6.894 2.369 ( 7.524 -0.000 0.000) 7.524 2.401 ( -3.649 0.000 -0.000) 3.649 2.439 ( 7.455 -0.000 0.000) 7.455 2.468 ( 4.238 -0.000 0.000) 4.238 2.535 ( -7.628 0.000 -0.000) 7.628 2.585 ( -1.362 0.000 -0.000) 1.362 2.614 ( -0.756 0.000 -0.000) 0.756 2.622 ( -2.315 0.000 -0.000) 2.315 2.850 ( -6.464 0.000 -0.000) 6.464 2.891 ( 2.789 -0.000 0.000) 2.789 3.116 ( -0.285 0.000 -0.000) 0.285 3.158 ( -0.383 0.000 -0.000) 0.383 3.433 ( 6.000 -0.000 0.000) 6.000 3.483 ( -5.960 0.000 -0.000) 5.960 3.571 ( -2.181 0.000 -0.000) 2.181 3.631 ( 4.927 -0.000 0.000) 4.927 3.738 ( 5.829 -0.000 0.000) 5.829 3.899 ( -0.700 0.000 -0.000) 0.700 4.068 ( 3.073 -0.000 0.000) 3.073 4.125 ( -1.664 0.000 -0.000) 1.664 4.194 ( 12.553 -0.000 0.000) 12.553 4.624 ( -16.329 0.000 -0.000) 16.329 4.754 ( 8.634 -0.000 0.000) 8.634 4.971 ( -0.146 0.000 -0.000) 0.146======================= Grid point 59 (26/32) =======================q-point: ( 0.25 0.42 -0.25)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 1.64e-04 1.64e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 3.34e-04 3.34e-04 3.34e-04 3.34e-04 Number of triplets: 63Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 0.605 ( 9.388 0.000 4.524) 10.421 0.617 ( 5.087 0.000 9.711) 10.962 0.856 ( 5.339 0.000 4.659) 7.086 0.877 ( -0.518 -0.000 -0.819) 0.969 1.020 ( 10.631 0.000 1.890) 10.798 1.068 ( -3.549 0.000 3.623) 5.072 1.252 ( 2.527 0.000 3.128) 4.022 1.356 ( 3.374 0.000 1.682) 3.770 1.462 ( 1.283 -0.000 -0.123) 1.289 1.525 ( 7.038 -0.000 -3.068) 7.677 1.588 ( -2.167 -0.000 -0.787) 2.305 1.599 ( 6.052 0.000 1.336) 6.198 1.715 ( 4.646 -0.000 -3.932) 6.087 1.761 ( -0.693 0.000 5.094) 5.140 1.839 ( -5.459 -0.000 -1.111) 5.571 1.897 ( -2.755 0.000 5.827) 6.446 1.931 ( -0.721 -0.000 -2.047) 2.171 1.949 ( 1.472 -0.000 -3.086) 3.419 1.982 ( 5.148 -0.000 -1.827) 5.463 2.092 ( -2.996 -0.000 -0.740) 3.086 2.124 ( -5.956 0.000 1.857) 6.239 2.126 ( -0.184 -0.000 -1.483) 1.495 2.183 ( -2.955 -0.000 -1.617) 3.368 2.232 ( 2.104 -0.000 -5.160) 5.573 2.282 ( -1.361 -0.000 -4.208) 4.423 2.331 ( 4.405 -0.000 0.033) 4.405 2.379 ( 0.977 -0.000 -5.107) 5.199 2.525 ( -0.960 -0.000 -0.201) 0.981 2.572 ( -0.258 0.000 1.006) 1.038 2.584 ( 2.074 0.000 3.960) 4.470 2.640 ( -0.758 -0.000 -1.017) 1.269 2.664 ( 0.543 0.000 0.343) 0.642 2.837 ( -1.480 0.000 2.519) 2.922 3.021 ( -2.410 0.000 1.224) 2.702 3.076 ( 1.793 0.000 1.843) 2.571 3.087 ( 2.053 0.000 0.446) 2.101 3.293 ( 10.771 -0.000 -4.163) 11.548 3.314 ( -1.818 -0.000 -0.487) 1.882 3.513 ( 0.607 -0.000 -1.120) 1.274 3.638 ( -0.627 0.000 0.277) 0.685 3.713 ( 5.748 0.000 1.289) 5.891 3.745 ( -0.730 -0.000 -3.675) 3.747 3.846 ( 8.054 -0.000 -4.251) 9.107 4.044 ( -2.116 -0.000 -0.529) 2.181 4.205 ( -1.318 0.000 0.344) 1.362 4.342 ( 9.479 -0.000 -0.209) 9.481 4.994 ( -1.194 0.000 1.156) 1.662 5.155 ( -9.775 0.000 1.539) 9.895======================= Grid point 69 (27/32) =======================q-point: (-0.75 -0.25 0.42)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 1.64e-04 1.64e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 3.34e-04 3.34e-04 3.34e-04 3.34e-04 Number of triplets: 72Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 0.723 ( -1.583 2.918 -0.000) 3.319 0.800 ( -4.260 -9.375 0.000) 10.298 0.875 ( 2.050 1.951 0.000) 2.830 1.060 ( 3.142 -2.889 0.000) 4.268 1.130 ( 3.456 -0.960 0.000) 3.587 1.194 ( -7.793 -1.107 -0.000) 7.872 1.253 ( -1.980 3.294 -0.000) 3.843 1.358 ( -2.515 -1.470 -0.000) 2.913 1.415 ( -1.180 -0.284 -0.000) 1.213 1.420 ( 1.218 2.429 -0.000) 2.717 1.490 ( 1.371 1.364 0.000) 1.934 1.628 ( -0.803 3.601 -0.000) 3.690 1.675 ( -3.731 6.863 -0.000) 7.812 1.780 ( -7.250 8.396 -0.000) 11.093 1.825 ( -1.155 -1.991 0.000) 2.302 1.912 ( -1.459 0.674 -0.000) 1.607 1.941 ( -0.826 6.757 -0.000) 6.807 1.948 ( 1.753 -4.041 0.000) 4.405 2.010 ( 1.903 7.313 -0.000) 7.556 2.117 ( -1.291 -3.533 0.000) 3.762 2.120 ( 3.396 -1.657 0.000) 3.779 2.148 ( 2.687 -2.499 0.000) 3.669 2.158 ( 1.292 -2.731 0.000) 3.022 2.252 ( 4.230 -3.422 0.000) 5.440 2.263 ( 1.946 -4.630 0.000) 5.023 2.304 ( 3.012 -7.346 0.000) 7.940 2.352 ( -2.797 -2.512 -0.000) 3.759 2.497 ( 1.405 2.357 -0.000) 2.744 2.614 ( -0.598 2.753 -0.000) 2.817 2.618 ( -1.862 -1.660 -0.000) 2.495 2.635 ( -0.394 1.063 -0.000) 1.134 2.652 ( 0.704 1.741 -0.000) 1.878 2.821 ( -1.955 -1.026 -0.000) 2.208 2.947 ( -1.871 4.451 -0.000) 4.829 3.132 ( 1.905 -1.467 0.000) 2.404 3.186 ( 3.910 -0.357 0.000) 3.926 3.307 ( -1.795 -4.462 0.000) 4.809 3.525 ( 3.051 -5.729 0.000) 6.491 3.575 ( 2.911 -4.017 0.000) 4.961 3.653 ( 2.226 3.014 -0.000) 3.747 3.673 ( 2.692 1.671 0.000) 3.168 3.842 ( -2.547 -4.266 0.000) 4.969 3.935 ( -0.769 -9.807 0.000) 9.837 4.006 ( -1.403 -0.104 -0.000) 1.406 4.133 ( -1.837 1.199 -0.000) 2.193 4.587 ( 2.921 -8.298 0.000) 8.797 4.868 ( -6.373 12.965 -0.000) 14.447 4.994 ( 0.742 0.443 0.000) 0.865======================= Grid point 77 (28/32) =======================q-point: ( 0.33 0.67 -0.33)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 1.64e-04 1.64e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 3.34e-04 3.34e-04 3.34e-04 3.34e-04 Number of triplets: 50Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 0.751 ( -5.699 0.000 -0.000) 5.699 0.848 ( -2.774 0.000 -0.000) 2.774 0.866 ( 11.147 -0.000 0.000) 11.147 1.000 ( 8.853 -0.000 0.000) 8.853 1.087 ( 0.109 -0.000 0.000) 0.109 1.277 ( -4.316 0.000 -0.000) 4.316 1.303 ( 12.703 -0.000 0.000) 12.703 1.361 ( -6.728 0.000 -0.000) 6.728 1.414 ( -2.263 0.000 -0.000) 2.263 1.424 ( 2.177 -0.000 0.000) 2.177 1.477 ( -6.327 0.000 -0.000) 6.327 1.650 ( -3.529 0.000 -0.000) 3.529 1.709 ( -5.786 0.000 -0.000) 5.786 1.833 ( 2.636 -0.000 0.000) 2.636 1.866 ( -8.537 0.000 -0.000) 8.537 1.902 ( -6.579 0.000 -0.000) 6.579 1.944 ( -1.712 0.000 -0.000) 1.712 1.955 ( 3.849 -0.000 0.000) 3.849 2.001 ( -9.291 0.000 -0.000) 9.291 2.064 ( -0.579 0.000 -0.000) 0.579 2.106 ( 5.852 -0.000 0.000) 5.852 2.114 ( 16.506 -0.000 0.000) 16.506 2.152 ( 1.369 -0.000 0.000) 1.369 2.217 ( -3.629 0.000 -0.000) 3.629 2.225 ( 5.694 -0.000 0.000) 5.694 2.292 ( 6.206 -0.000 0.000) 6.206 2.398 ( 2.916 -0.000 0.000) 2.916 2.482 ( -3.791 0.000 -0.000) 3.791 2.602 ( -0.340 0.000 -0.000) 0.340 2.614 ( 0.481 -0.000 0.000) 0.481 2.659 ( -2.902 0.000 -0.000) 2.902 2.659 ( -1.485 0.000 -0.000) 1.485 2.841 ( 1.261 -0.000 0.000) 1.261 2.966 ( -4.737 0.000 -0.000) 4.737 3.120 ( 0.210 -0.000 0.000) 0.210 3.131 ( 2.374 -0.000 0.000) 2.374 3.329 ( 3.495 -0.000 0.000) 3.495 3.488 ( 10.386 -0.000 0.000) 10.386 3.545 ( 3.335 -0.000 0.000) 3.335 3.626 ( -2.963 0.000 -0.000) 2.963 3.633 ( -1.102 0.000 -0.000) 1.102 3.869 ( 3.776 -0.000 0.000) 3.776 3.947 ( 10.994 -0.000 0.000) 10.994 4.023 ( 1.026 -0.000 0.000) 1.026 4.166 ( -2.241 0.000 -0.000) 2.241 4.549 ( 10.809 -0.000 0.000) 10.809 4.936 ( -13.884 0.000 -0.000) 13.884 4.985 ( -1.119 0.000 -0.000) 1.119======================= Grid point 80 (29/32) =======================q-point: ( 0.33 0.33 -0.33)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 1.64e-04 1.64e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 3.34e-04 3.34e-04 3.34e-04 3.34e-04 Number of triplets: 32Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 0.498 ( 0.000 0.000 5.889) 5.889 0.498 ( 0.000 0.000 5.889) 5.889 0.834 ( 0.000 0.000 12.231) 12.231 0.882 ( -0.000 -0.000 -1.966) 1.966 0.897 ( 0.000 0.000 2.182) 2.182 0.897 ( 0.000 0.000 2.182) 2.182 1.144 ( 0.000 0.000 2.056) 2.056 1.282 ( 0.000 0.000 3.499) 3.499 1.282 ( 0.000 0.000 3.499) 3.499 1.552 ( -0.000 -0.000 -0.067) 0.067 1.609 ( -0.000 -0.000 -0.912) 0.912 1.609 ( -0.000 -0.000 -0.912) 0.912 1.737 ( -0.000 -0.000 -1.432) 1.432 1.791 ( 0.000 0.000 6.341) 6.341 1.891 ( -0.000 -0.000 -2.621) 2.621 1.891 ( -0.000 -0.000 -2.621) 2.621 1.932 ( 0.000 0.000 8.187) 8.187 1.944 ( -0.000 -0.000 -5.946) 5.946 1.944 ( -0.000 -0.000 -5.946) 5.946 2.090 ( 0.000 0.000 1.172) 1.172 2.139 ( -0.000 -0.000 -0.296) 0.296 2.230 ( -0.000 -0.000 -5.543) 5.543 2.240 ( 0.000 0.000 2.980) 2.980 2.240 ( 0.000 0.000 2.980) 2.980 2.256 ( -0.000 -0.000 -1.701) 1.701 2.270 ( 0.000 0.000 0.289) 0.289 2.344 ( -0.000 -0.000 -7.701) 7.701 2.557 ( 0.000 0.000 2.703) 2.703 2.557 ( 0.000 0.000 2.703) 2.703 2.570 ( -0.000 -0.000 -4.245) 4.245 2.646 ( -0.000 -0.000 -0.614) 0.614 2.646 ( -0.000 -0.000 -0.614) 0.614 2.857 ( 0.000 0.000 3.122) 3.122 3.046 ( 0.000 0.000 1.193) 1.193 3.061 ( 0.000 0.000 1.420) 1.420 3.061 ( 0.000 0.000 1.420) 1.420 3.165 ( -0.000 -0.000 -1.516) 1.516 3.359 ( -0.000 -0.000 -0.761) 0.761 3.511 ( -0.000 -0.000 -1.722) 1.722 3.636 ( 0.000 0.000 1.304) 1.304 3.636 ( 0.000 0.000 1.304) 1.304 3.752 ( -0.000 -0.000 -3.314) 3.314 3.752 ( -0.000 -0.000 -3.314) 3.314 4.090 ( -0.000 -0.000 -0.001) 0.001 4.220 ( 0.000 0.000 0.555) 0.555 4.220 ( 0.000 0.000 0.555) 0.555 5.006 ( 0.000 0.000 1.042) 1.042 5.264 ( 0.000 0.000 0.324) 0.324======================= Grid point 95 (30/32) =======================q-point: ( 0.33 0.67 -0.50)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 1.64e-04 1.64e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 3.34e-04 3.34e-04 3.34e-04 3.34e-04 Number of triplets: 42Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 0.656 ( 3.595 -3.595 0.000) 5.084 0.822 ( -5.695 5.695 -0.000) 8.054 0.879 ( 0.852 -0.852 0.000) 1.205 0.897 ( 10.101 -10.101 0.000) 14.285 1.089 ( 4.951 -4.951 0.000) 7.001 1.120 ( 0.234 -0.234 0.000) 0.331 1.297 ( -1.436 1.436 -0.000) 2.031 1.410 ( 1.118 -1.118 0.000) 1.581 1.438 ( -4.947 4.947 -0.000) 6.996 1.465 ( -3.554 3.554 -0.000) 5.026 1.590 ( -3.025 3.025 -0.000) 4.277 1.663 ( -1.209 1.209 -0.000) 1.710 1.792 ( -3.278 3.278 -0.000) 4.636 1.797 ( 20.215 -20.215 0.000) 28.588 1.813 ( -0.537 0.537 -0.000) 0.759 1.880 ( 1.566 -1.566 0.000) 2.214 1.888 ( 0.775 -0.775 0.000) 1.096 1.950 ( -6.327 6.327 -0.000) 8.948 2.056 ( -3.132 3.132 -0.000) 4.429 2.056 ( 5.406 -5.406 0.000) 7.646 2.121 ( -4.184 4.184 -0.000) 5.917 2.130 ( 0.294 -0.294 0.000) 0.416 2.156 ( -1.096 1.096 -0.000) 1.550 2.164 ( 3.154 -3.154 0.000) 4.460 2.217 ( 1.594 -1.594 0.000) 2.254 2.285 ( -1.337 1.337 -0.000) 1.890 2.325 ( -0.510 0.510 -0.000) 0.722 2.516 ( 0.209 -0.209 0.000) 0.295 2.622 ( -1.533 1.533 -0.000) 2.167 2.629 ( 1.537 -1.537 0.000) 2.174 2.638 ( 0.218 -0.218 0.000) 0.308 2.646 ( 0.691 -0.691 0.000) 0.978 2.842 ( -2.061 2.061 -0.000) 2.915 3.016 ( -2.250 2.250 -0.000) 3.182 3.095 ( 1.422 -1.422 0.000) 2.011 3.150 ( 2.909 -2.909 0.000) 4.114 3.282 ( -1.248 1.248 -0.000) 1.765 3.341 ( 8.532 -8.532 0.000) 12.067 3.516 ( 1.781 -1.781 0.000) 2.518 3.693 ( -0.163 0.163 -0.000) 0.230 3.732 ( 2.428 -2.428 0.000) 3.433 3.740 ( 0.767 -0.767 0.000) 1.085 3.788 ( 3.809 -3.809 0.000) 5.387 4.021 ( -1.244 1.244 -0.000) 1.759 4.166 ( -2.268 2.268 -0.000) 3.207 4.429 ( 6.737 -6.737 0.000) 9.528 5.004 ( -0.447 0.447 -0.000) 0.633 5.088 ( -8.006 8.006 -0.000) 11.322======================= Grid point 99 (31/32) =======================q-point: ( 0.42 0.58 -0.42)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 1.64e-04 1.64e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 3.34e-04 3.34e-04 3.34e-04 3.34e-04 Number of triplets: 42Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 0.657 ( 8.476 -0.000 0.000) 8.476 0.750 ( 12.886 -0.000 0.000) 12.886 0.866 ( 0.421 -0.000 0.000) 0.421 0.897 ( -7.281 0.000 -0.000) 7.281 1.055 ( 10.221 -0.000 0.000) 10.221 1.114 ( -2.840 0.000 -0.000) 2.840 1.322 ( -0.483 0.000 -0.000) 0.483 1.379 ( 3.119 -0.000 0.000) 3.119 1.427 ( 19.534 -0.000 0.000) 19.534 1.487 ( -4.053 0.000 -0.000) 4.053 1.579 ( -3.354 0.000 -0.000) 3.354 1.616 ( 9.953 -0.000 0.000) 9.953 1.696 ( -1.544 0.000 -0.000) 1.544 1.811 ( -0.558 0.000 -0.000) 0.558 1.821 ( -4.638 0.000 -0.000) 4.638 1.890 ( 2.385 -0.000 0.000) 2.385 1.891 ( 4.670 -0.000 0.000) 4.670 1.973 ( 6.241 -0.000 0.000) 6.241 2.019 ( -6.661 0.000 -0.000) 6.661 2.085 ( -4.189 0.000 -0.000) 4.189 2.109 ( -2.551 0.000 -0.000) 2.551 2.154 ( 1.550 -0.000 0.000) 1.550 2.158 ( -5.383 0.000 -0.000) 5.383 2.176 ( -4.826 0.000 -0.000) 4.826 2.203 ( 2.604 -0.000 0.000) 2.604 2.291 ( -2.134 0.000 -0.000) 2.134 2.339 ( 2.827 -0.000 0.000) 2.827 2.519 ( 0.227 -0.000 0.000) 0.227 2.600 ( 0.477 -0.000 0.000) 0.477 2.618 ( -1.005 0.000 -0.000) 1.005 2.642 ( 3.526 -0.000 0.000) 3.526 2.656 ( 1.342 -0.000 0.000) 1.342 2.866 ( -2.493 0.000 -0.000) 2.493 3.039 ( -2.365 0.000 -0.000) 2.365 3.093 ( 1.185 -0.000 0.000) 1.185 3.100 ( 1.519 -0.000 0.000) 1.519 3.246 ( 9.823 -0.000 0.000) 9.823 3.307 ( -1.537 0.000 -0.000) 1.537 3.499 ( 1.233 -0.000 0.000) 1.233 3.665 ( -0.672 0.000 -0.000) 0.672 3.678 ( -1.787 0.000 -0.000) 1.787 3.757 ( 6.496 -0.000 0.000) 6.496 3.765 ( 6.486 -0.000 0.000) 6.486 4.037 ( -2.493 0.000 -0.000) 2.493 4.208 ( -1.651 0.000 -0.000) 1.651 4.342 ( 8.871 -0.000 0.000) 8.871 5.009 ( -0.983 0.000 -0.000) 0.983 5.174 ( -8.804 0.000 -0.000) 8.804======================= Grid point 121 (32/32) =======================q-point: (-0.50 -0.50 0.50)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 1.64e-04 1.64e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 3.34e-04 3.34e-04 3.34e-04 3.34e-04 Number of triplets: 20Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 0.561 ( 0.000 0.000 0.000) 0.000 0.561 ( 0.000 0.000 0.000) 0.000 0.857 ( 0.000 0.000 0.000) 0.000 0.940 ( 0.000 0.000 0.000) 0.000 0.940 ( 0.000 0.000 0.000) 0.000 0.985 ( 0.000 0.000 0.000) 0.000 1.168 ( 0.000 0.000 0.000) 0.000 1.321 ( 0.000 0.000 0.000) 0.000 1.321 ( 0.000 0.000 0.000) 0.000 1.551 ( 0.000 0.000 0.000) 0.000 1.613 ( 0.000 0.000 0.000) 0.000 1.613 ( 0.000 0.000 0.000) 0.000 1.717 ( 0.000 0.000 0.000) 0.000 1.830 ( 0.000 0.000 0.000) 0.000 1.830 ( 0.000 0.000 0.000) 0.000 1.873 ( 0.000 0.000 0.000) 0.000 1.873 ( 0.000 0.000 0.000) 0.000 1.887 ( 0.000 0.000 0.000) 0.000 2.104 ( 0.000 0.000 0.000) 0.000 2.118 ( -0.000 -0.000 -0.000) 0.000 2.136 ( 0.000 0.000 0.000) 0.000 2.146 ( 0.000 0.000 0.000) 0.000 2.177 ( 0.000 0.000 0.000) 0.000 2.219 ( 0.000 0.000 0.000) 0.000 2.274 ( 0.000 0.000 0.000) 0.000 2.288 ( 0.000 0.000 0.000) 0.000 2.288 ( 0.000 0.000 0.000) 0.000 2.517 ( 0.000 0.000 0.000) 0.000 2.593 ( 0.000 0.000 0.000) 0.000 2.593 ( 0.000 0.000 0.000) 0.000 2.630 ( 0.000 0.000 0.000) 0.000 2.630 ( 0.000 0.000 0.000) 0.000 2.896 ( 0.000 0.000 0.000) 0.000 3.063 ( 0.000 0.000 0.000) 0.000 3.080 ( 0.000 0.000 0.000) 0.000 3.080 ( 0.000 0.000 0.000) 0.000 3.143 ( 0.000 0.000 0.000) 0.000 3.348 ( 0.000 0.000 0.000) 0.000 3.488 ( 0.000 0.000 0.000) 0.000 3.667 ( 0.000 0.000 0.000) 0.000 3.667 ( 0.000 0.000 0.000) 0.000 3.696 ( 0.000 0.000 0.000) 0.000 3.696 ( 0.000 0.000 0.000) 0.000 4.090 ( 0.000 0.000 0.000) 0.000 4.226 ( 0.000 0.000 0.000) 0.000 4.226 ( 0.000 0.000 0.000) 0.000 5.020 ( 0.000 0.000 0.000) 0.000 5.268 ( 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 3/10368 10.0 15.637 15.637 11.045 -0.000 0.000 -0.000 3/10368 20.0 3.793 3.793 2.076 -0.000 0.000 -0.000 3/10368 30.0 1.990 1.990 1.012 -0.000 0.000 -0.000 3/10368 40.0 1.367 1.367 0.687 -0.000 0.000 -0.000 3/10368 50.0 1.057 1.057 0.532 -0.000 0.000 -0.000 3/10368 60.0 0.871 0.871 0.439 -0.000 0.000 -0.000 3/10368 70.0 0.744 0.744 0.375 -0.000 0.000 -0.000 3/10368 80.0 0.652 0.652 0.329 -0.000 0.000 -0.000 3/10368 90.0 0.580 0.580 0.293 -0.000 0.000 -0.000 3/10368 100.0 0.524 0.524 0.265 -0.000 0.000 -0.000 3/10368 110.0 0.477 0.477 0.241 -0.000 0.000 -0.000 3/10368 120.0 0.438 0.438 0.222 -0.000 0.000 -0.000 3/10368 130.0 0.405 0.405 0.205 -0.000 0.000 -0.000 3/10368 140.0 0.377 0.377 0.191 -0.000 0.000 -0.000 3/10368 150.0 0.352 0.352 0.178 -0.000 0.000 -0.000 3/10368 160.0 0.331 0.331 0.167 -0.000 0.000 -0.000 3/10368 170.0 0.312 0.312 0.158 -0.000 0.000 -0.000 3/10368 180.0 0.294 0.294 0.149 -0.000 0.000 -0.000 3/10368 190.0 0.279 0.279 0.141 -0.000 0.000 -0.000 3/10368 200.0 0.265 0.265 0.134 -0.000 0.000 -0.000 3/10368 210.0 0.253 0.253 0.128 -0.000 0.000 -0.000 3/10368 220.0 0.242 0.242 0.122 -0.000 0.000 -0.000 3/10368 230.0 0.231 0.231 0.117 -0.000 0.000 -0.000 3/10368 240.0 0.222 0.222 0.112 -0.000 0.000 -0.000 3/10368 250.0 0.213 0.213 0.108 -0.000 0.000 -0.000 3/10368 260.0 0.205 0.205 0.104 -0.000 0.000 -0.000 3/10368 270.0 0.197 0.197 0.100 -0.000 0.000 -0.000 3/10368 280.0 0.190 0.190 0.096 -0.000 0.000 -0.000 3/10368 290.0 0.184 0.184 0.093 -0.000 0.000 -0.000 3/10368 300.0 0.178 0.178 0.090 -0.000 0.000 -0.000 3/10368 310.0 0.172 0.172 0.087 -0.000 0.000 -0.000 3/10368 320.0 0.167 0.167 0.084 -0.000 0.000 -0.000 3/10368 330.0 0.162 0.162 0.082 -0.000 0.000 -0.000 3/10368 340.0 0.157 0.157 0.079 -0.000 0.000 -0.000 3/10368 350.0 0.153 0.153 0.077 -0.000 0.000 -0.000 3/10368 360.0 0.148 0.148 0.075 -0.000 0.000 -0.000 3/10368 370.0 0.144 0.144 0.073 -0.000 0.000 -0.000 3/10368 380.0 0.141 0.141 0.071 -0.000 0.000 -0.000 3/10368 390.0 0.137 0.137 0.069 -0.000 0.000 -0.000 3/10368 400.0 0.134 0.134 0.068 -0.000 0.000 -0.000 3/10368 410.0 0.130 0.130 0.066 -0.000 0.000 -0.000 3/10368 420.0 0.127 0.127 0.064 -0.000 0.000 -0.000 3/10368 430.0 0.124 0.124 0.063 -0.000 0.000 -0.000 3/10368 440.0 0.121 0.121 0.061 -0.000 0.000 -0.000 3/10368 450.0 0.119 0.119 0.060 -0.000 0.000 -0.000 3/10368 460.0 0.116 0.116 0.059 -0.000 0.000 -0.000 3/10368 470.0 0.114 0.114 0.058 -0.000 0.000 -0.000 3/10368 480.0 0.111 0.111 0.056 -0.000 0.000 -0.000 3/10368 490.0 0.109 0.109 0.055 -0.000 0.000 -0.000 3/10368 500.0 0.107 0.107 0.054 -0.000 0.000 -0.000 3/10368 510.0 0.105 0.105 0.053 -0.000 0.000 -0.000 3/10368 520.0 0.103 0.103 0.052 -0.000 0.000 -0.000 3/10368 530.0 0.101 0.101 0.051 -0.000 0.000 -0.000 3/10368 540.0 0.099 0.099 0.050 -0.000 0.000 -0.000 3/10368 550.0 0.097 0.097 0.049 -0.000 0.000 -0.000 3/10368 560.0 0.096 0.096 0.048 -0.000 0.000 -0.000 3/10368 570.0 0.094 0.094 0.047 -0.000 0.000 -0.000 3/10368 580.0 0.092 0.092 0.047 -0.000 0.000 -0.000 3/10368 590.0 0.091 0.091 0.046 -0.000 0.000 -0.000 3/10368 600.0 0.089 0.089 0.045 -0.000 0.000 -0.000 3/10368 610.0 0.088 0.088 0.044 -0.000 0.000 -0.000 3/10368 620.0 0.086 0.086 0.044 -0.000 0.000 -0.000 3/10368 630.0 0.085 0.085 0.043 -0.000 0.000 -0.000 3/10368 640.0 0.084 0.084 0.042 -0.000 0.000 -0.000 3/10368 650.0 0.082 0.082 0.042 -0.000 0.000 -0.000 3/10368 660.0 0.081 0.081 0.041 -0.000 0.000 -0.000 3/10368 670.0 0.080 0.080 0.040 -0.000 0.000 -0.000 3/10368 680.0 0.079 0.079 0.040 -0.000 0.000 -0.000 3/10368 690.0 0.078 0.078 0.039 -0.000 0.000 -0.000 3/10368 700.0 0.076 0.076 0.039 -0.000 0.000 -0.000 3/10368 710.0 0.075 0.075 0.038 -0.000 0.000 -0.000 3/10368 720.0 0.074 0.074 0.038 -0.000 0.000 -0.000 3/10368 730.0 0.073 0.073 0.037 -0.000 0.000 -0.000 3/10368 740.0 0.072 0.072 0.037 -0.000 0.000 -0.000 3/10368 750.0 0.071 0.071 0.036 -0.000 0.000 -0.000 3/10368 760.0 0.070 0.070 0.036 -0.000 0.000 -0.000 3/10368 770.0 0.070 0.070 0.035 -0.000 0.000 -0.000 3/10368 780.0 0.069 0.069 0.035 -0.000 0.000 -0.000 3/10368 790.0 0.068 0.068 0.034 -0.000 0.000 -0.000 3/10368 800.0 0.067 0.067 0.034 -0.000 0.000 -0.000 3/10368 810.0 0.066 0.066 0.033 -0.000 0.000 -0.000 3/10368 820.0 0.065 0.065 0.033 -0.000 0.000 -0.000 3/10368 830.0 0.064 0.064 0.033 -0.000 0.000 -0.000 3/10368 840.0 0.064 0.064 0.032 -0.000 0.000 -0.000 3/10368 850.0 0.063 0.063 0.032 -0.000 0.000 -0.000 3/10368 860.0 0.062 0.062 0.032 -0.000 0.000 -0.000 3/10368 870.0 0.062 0.062 0.031 -0.000 0.000 -0.000 3/10368 880.0 0.061 0.061 0.031 -0.000 0.000 -0.000 3/10368 890.0 0.060 0.060 0.030 -0.000 0.000 -0.000 3/10368 900.0 0.059 0.059 0.030 -0.000 0.000 -0.000 3/10368 910.0 0.059 0.059 0.030 -0.000 0.000 -0.000 3/10368 920.0 0.058 0.058 0.029 -0.000 0.000 -0.000 3/10368 930.0 0.058 0.058 0.029 -0.000 0.000 -0.000 3/10368 940.0 0.057 0.057 0.029 -0.000 0.000 -0.000 3/10368 950.0 0.056 0.056 0.029 -0.000 0.000 -0.000 3/10368 960.0 0.056 0.056 0.028 -0.000 0.000 -0.000 3/10368 970.0 0.055 0.055 0.028 -0.000 0.000 -0.000 3/10368 980.0 0.055 0.055 0.028 -0.000 0.000 -0.000 3/10368 990.0 0.054 0.054 0.027 -0.000 0.000 -0.000 3/10368 1000.0 0.054 0.054 0.027 -0.000 0.000 -0.000 3/10368Thermal conductivity related properties were written into "kappa-m3612.hdf5".Summary of calculation was written in "phono3py.yaml".-------------------------[time 2026-01-08 05:30:08]------------------------- _ ___ _ __ __| | / _ \ '_ \ / _` | | __/ | | | (_| | \___|_| |_|\__,_|