----------------------------- ------- calculate fc2 ------- ----------------------------- _ _ __ | |__ ___ _ __ ___ _ __ _ _ | '_ \| '_ \ / _ \| '_ \ / _ \ | '_ \| | | | | |_) | | | | (_) | | | | (_) || |_) | |_| | | .__/|_| |_|\___/|_| |_|\___(_) .__/ \__, | |_| |_| |___/ 2.47.1 -------------------------[time 2026-01-08 00:21:49]------------------------- Compiled with OpenMP support (max 128 threads). Running in phonopy.load mode. Python version 3.14.2 Spglib version 2.6.1 Crystal structure was read from "phonopy_mlp_eval_fc2_dataset.yaml.xz". Unit of length: angstrom Settings: Supercell: [2 2 2] Primitive matrix: [ 1. -0. 0.] [0. 1. 0.] [0. 0. 1.] Spacegroup: P6_3mc (186) Number of symmetry operations in supercell: 96 ------------------------------ primitive cell ------------------------------ Lattice vectors: a 5.958481394836725 0.000000000000000 0.000000000000000 b -2.979240697418363 5.160196255905539 0.000000000000000 c 0.000000000000000 0.000000000000000 9.692554420000000 Atomic positions (fractional): *1 F 0.52347610637335 0.04695221274669 0.35353225612900 18.998 2 F 0.04695221274669 0.52347610637335 0.85353225612900 18.998 3 F 0.47652389362665 0.52347610637335 0.85353225612900 18.998 4 F 0.52347610637335 0.47652389362665 0.35353225612900 18.998 5 F 0.95304778725331 0.47652389362665 0.35353225612900 18.998 6 F 0.47652389362665 0.95304778725331 0.85353225612900 18.998 *7 F 0.18678081637394 0.37356163274789 0.63914125604304 18.998 8 F 0.37356163274789 0.18678081637394 0.13914125604304 18.998 9 F 0.81321918362606 0.18678081637394 0.13914125604304 18.998 10 F 0.18678081637394 0.81321918362606 0.63914125604304 18.998 11 F 0.62643836725211 0.81321918362606 0.63914125604304 18.998 12 F 0.81321918362606 0.62643836725211 0.13914125604304 18.998 *13 Ge 0.66666666666667 0.33333333333333 0.24333454029170 72.640 14 Ge 0.33333333333333 0.66666666666667 0.74333454029170 72.640 *15 Rb 0.00000000000000 0.00000000000000 0.90226680022390 85.468 16 Rb 0.00000000000000 0.00000000000000 0.40226680022390 85.468 *17 Rb 0.66666666666667 0.33333333333333 0.62637820296825 85.468 18 Rb 0.33333333333333 0.66666666666667 0.12637820296825 85.468 -------------------------------- unit cell --------------------------------- Lattice vectors: a 5.958481394836725 0.000000000000000 0.000000000000000 b -2.979240697418363 5.160196255905539 0.000000000000000 c 0.000000000000000 0.000000000000000 9.692554420000000 Atomic positions (fractional): *1 F 0.52347610637335 0.04695221274669 0.35353225612900 18.998 > 1 2 F 0.04695221274669 0.52347610637335 0.85353225612900 18.998 > 2 3 F 0.47652389362665 0.52347610637335 0.85353225612900 18.998 > 3 4 F 0.52347610637335 0.47652389362665 0.35353225612900 18.998 > 4 5 F 0.95304778725331 0.47652389362665 0.35353225612900 18.998 > 5 6 F 0.47652389362665 0.95304778725331 0.85353225612900 18.998 > 6 *7 F 0.18678081637394 0.37356163274789 0.63914125604304 18.998 > 7 8 F 0.37356163274789 0.18678081637394 0.13914125604304 18.998 > 8 9 F 0.81321918362606 0.18678081637394 0.13914125604304 18.998 > 9 10 F 0.18678081637394 0.81321918362606 0.63914125604304 18.998 > 10 11 F 0.62643836725211 0.81321918362606 0.63914125604304 18.998 > 11 12 F 0.81321918362606 0.62643836725211 0.13914125604304 18.998 > 12 *13 Ge 0.66666666666667 0.33333333333333 0.24333454029170 72.640 > 13 14 Ge 0.33333333333333 0.66666666666667 0.74333454029170 72.640 > 14 *15 Rb 0.00000000000000 0.00000000000000 0.90226680022390 85.468 > 15 16 Rb 0.00000000000000 0.00000000000000 0.40226680022390 85.468 > 16 *17 Rb 0.66666666666667 0.33333333333333 0.62637820296825 85.468 > 17 18 Rb 0.33333333333333 0.66666666666667 0.12637820296825 85.468 > 18 -------------------------------- super cell -------------------------------- Lattice vectors: a 11.916962789673450 0.000000000000000 0.000000000000000 b -5.958481394836726 10.320392511811079 0.000000000000000 c 0.000000000000000 0.000000000000000 19.385108840000001 Atomic positions (fractional): *1 F 0.26173805318667 0.02347610637335 0.17676612806450 18.998 > 1 2 F 0.76173805318667 0.02347610637335 0.17676612806450 18.998 > 1 3 F 0.26173805318667 0.52347610637335 0.17676612806450 18.998 > 1 4 F 0.76173805318667 0.52347610637335 0.17676612806450 18.998 > 1 5 F 0.26173805318667 0.02347610637335 0.67676612806450 18.998 > 1 6 F 0.76173805318667 0.02347610637335 0.67676612806450 18.998 > 1 7 F 0.26173805318667 0.52347610637335 0.67676612806450 18.998 > 1 8 F 0.76173805318667 0.52347610637335 0.67676612806450 18.998 > 1 9 F 0.02347610637335 0.26173805318667 0.42676612806450 18.998 > 2 10 F 0.52347610637335 0.26173805318667 0.42676612806450 18.998 > 2 11 F 0.02347610637335 0.76173805318667 0.42676612806450 18.998 > 2 12 F 0.52347610637335 0.76173805318667 0.42676612806450 18.998 > 2 13 F 0.02347610637335 0.26173805318667 0.92676612806450 18.998 > 2 14 F 0.52347610637335 0.26173805318667 0.92676612806450 18.998 > 2 15 F 0.02347610637335 0.76173805318667 0.92676612806450 18.998 > 2 16 F 0.52347610637335 0.76173805318667 0.92676612806450 18.998 > 2 17 F 0.23826194681333 0.26173805318667 0.42676612806450 18.998 > 3 18 F 0.73826194681333 0.26173805318667 0.42676612806450 18.998 > 3 19 F 0.23826194681333 0.76173805318667 0.42676612806450 18.998 > 3 20 F 0.73826194681333 0.76173805318667 0.42676612806450 18.998 > 3 21 F 0.23826194681333 0.26173805318667 0.92676612806450 18.998 > 3 22 F 0.73826194681333 0.26173805318667 0.92676612806450 18.998 > 3 23 F 0.23826194681333 0.76173805318667 0.92676612806450 18.998 > 3 24 F 0.73826194681333 0.76173805318667 0.92676612806450 18.998 > 3 25 F 0.26173805318667 0.23826194681333 0.17676612806450 18.998 > 4 26 F 0.76173805318667 0.23826194681333 0.17676612806450 18.998 > 4 27 F 0.26173805318667 0.73826194681333 0.17676612806450 18.998 > 4 28 F 0.76173805318667 0.73826194681333 0.17676612806450 18.998 > 4 29 F 0.26173805318667 0.23826194681333 0.67676612806450 18.998 > 4 30 F 0.76173805318667 0.23826194681333 0.67676612806450 18.998 > 4 31 F 0.26173805318667 0.73826194681333 0.67676612806450 18.998 > 4 32 F 0.76173805318667 0.73826194681333 0.67676612806450 18.998 > 4 33 F 0.47652389362665 0.23826194681333 0.17676612806450 18.998 > 5 34 F 0.97652389362665 0.23826194681333 0.17676612806450 18.998 > 5 35 F 0.47652389362665 0.73826194681333 0.17676612806450 18.998 > 5 36 F 0.97652389362665 0.73826194681333 0.17676612806450 18.998 > 5 37 F 0.47652389362665 0.23826194681333 0.67676612806450 18.998 > 5 38 F 0.97652389362665 0.23826194681333 0.67676612806450 18.998 > 5 39 F 0.47652389362665 0.73826194681333 0.67676612806450 18.998 > 5 40 F 0.97652389362665 0.73826194681333 0.67676612806450 18.998 > 5 41 F 0.23826194681333 0.47652389362665 0.42676612806450 18.998 > 6 42 F 0.73826194681333 0.47652389362665 0.42676612806450 18.998 > 6 43 F 0.23826194681333 0.97652389362665 0.42676612806450 18.998 > 6 44 F 0.73826194681333 0.97652389362665 0.42676612806450 18.998 > 6 45 F 0.23826194681333 0.47652389362665 0.92676612806450 18.998 > 6 46 F 0.73826194681333 0.47652389362665 0.92676612806450 18.998 > 6 47 F 0.23826194681333 0.97652389362665 0.92676612806450 18.998 > 6 48 F 0.73826194681333 0.97652389362665 0.92676612806450 18.998 > 6 *49 F 0.09339040818697 0.18678081637394 0.31957062802152 18.998 > 7 50 F 0.59339040818697 0.18678081637394 0.31957062802152 18.998 > 7 51 F 0.09339040818697 0.68678081637394 0.31957062802152 18.998 > 7 52 F 0.59339040818697 0.68678081637394 0.31957062802152 18.998 > 7 53 F 0.09339040818697 0.18678081637394 0.81957062802152 18.998 > 7 54 F 0.59339040818697 0.18678081637394 0.81957062802152 18.998 > 7 55 F 0.09339040818697 0.68678081637394 0.81957062802152 18.998 > 7 56 F 0.59339040818697 0.68678081637394 0.81957062802152 18.998 > 7 57 F 0.18678081637394 0.09339040818697 0.06957062802152 18.998 > 8 58 F 0.68678081637394 0.09339040818697 0.06957062802152 18.998 > 8 59 F 0.18678081637394 0.59339040818697 0.06957062802152 18.998 > 8 60 F 0.68678081637394 0.59339040818697 0.06957062802152 18.998 > 8 61 F 0.18678081637394 0.09339040818697 0.56957062802152 18.998 > 8 62 F 0.68678081637394 0.09339040818697 0.56957062802152 18.998 > 8 63 F 0.18678081637394 0.59339040818697 0.56957062802152 18.998 > 8 64 F 0.68678081637394 0.59339040818697 0.56957062802152 18.998 > 8 65 F 0.40660959181303 0.09339040818697 0.06957062802152 18.998 > 9 66 F 0.90660959181303 0.09339040818697 0.06957062802152 18.998 > 9 67 F 0.40660959181303 0.59339040818697 0.06957062802152 18.998 > 9 68 F 0.90660959181303 0.59339040818697 0.06957062802152 18.998 > 9 69 F 0.40660959181303 0.09339040818697 0.56957062802152 18.998 > 9 70 F 0.90660959181303 0.09339040818697 0.56957062802152 18.998 > 9 71 F 0.40660959181303 0.59339040818697 0.56957062802152 18.998 > 9 72 F 0.90660959181303 0.59339040818697 0.56957062802152 18.998 > 9 73 F 0.09339040818697 0.40660959181303 0.31957062802152 18.998 > 10 74 F 0.59339040818697 0.40660959181303 0.31957062802152 18.998 > 10 75 F 0.09339040818697 0.90660959181303 0.31957062802152 18.998 > 10 76 F 0.59339040818697 0.90660959181303 0.31957062802152 18.998 > 10 77 F 0.09339040818697 0.40660959181303 0.81957062802152 18.998 > 10 78 F 0.59339040818697 0.40660959181303 0.81957062802152 18.998 > 10 79 F 0.09339040818697 0.90660959181303 0.81957062802152 18.998 > 10 80 F 0.59339040818697 0.90660959181303 0.81957062802152 18.998 > 10 81 F 0.31321918362606 0.40660959181303 0.31957062802152 18.998 > 11 82 F 0.81321918362606 0.40660959181303 0.31957062802152 18.998 > 11 83 F 0.31321918362606 0.90660959181303 0.31957062802152 18.998 > 11 84 F 0.81321918362606 0.90660959181303 0.31957062802152 18.998 > 11 85 F 0.31321918362606 0.40660959181303 0.81957062802152 18.998 > 11 86 F 0.81321918362606 0.40660959181303 0.81957062802152 18.998 > 11 87 F 0.31321918362606 0.90660959181303 0.81957062802152 18.998 > 11 88 F 0.81321918362606 0.90660959181303 0.81957062802152 18.998 > 11 89 F 0.40660959181303 0.31321918362606 0.06957062802152 18.998 > 12 90 F 0.90660959181303 0.31321918362606 0.06957062802152 18.998 > 12 91 F 0.40660959181303 0.81321918362606 0.06957062802152 18.998 > 12 92 F 0.90660959181303 0.81321918362606 0.06957062802152 18.998 > 12 93 F 0.40660959181303 0.31321918362606 0.56957062802152 18.998 > 12 94 F 0.90660959181303 0.31321918362606 0.56957062802152 18.998 > 12 95 F 0.40660959181303 0.81321918362606 0.56957062802152 18.998 > 12 96 F 0.90660959181303 0.81321918362606 0.56957062802152 18.998 > 12 *97 Ge 0.33333333333333 0.16666666666667 0.12166727014585 72.640 > 13 98 Ge 0.83333333333333 0.16666666666667 0.12166727014585 72.640 > 13 99 Ge 0.33333333333333 0.66666666666667 0.12166727014585 72.640 > 13 100 Ge 0.83333333333333 0.66666666666667 0.12166727014585 72.640 > 13 101 Ge 0.33333333333333 0.16666666666667 0.62166727014585 72.640 > 13 102 Ge 0.83333333333333 0.16666666666667 0.62166727014585 72.640 > 13 103 Ge 0.33333333333333 0.66666666666667 0.62166727014585 72.640 > 13 104 Ge 0.83333333333333 0.66666666666667 0.62166727014585 72.640 > 13 105 Ge 0.16666666666667 0.33333333333333 0.37166727014585 72.640 > 14 106 Ge 0.66666666666667 0.33333333333333 0.37166727014585 72.640 > 14 107 Ge 0.16666666666667 0.83333333333333 0.37166727014585 72.640 > 14 108 Ge 0.66666666666667 0.83333333333333 0.37166727014585 72.640 > 14 109 Ge 0.16666666666667 0.33333333333333 0.87166727014585 72.640 > 14 110 Ge 0.66666666666667 0.33333333333333 0.87166727014585 72.640 > 14 111 Ge 0.16666666666667 0.83333333333333 0.87166727014585 72.640 > 14 112 Ge 0.66666666666667 0.83333333333333 0.87166727014585 72.640 > 14 *113 Rb 0.00000000000000 0.00000000000000 0.45113340011195 85.468 > 15 114 Rb 0.50000000000000 0.00000000000000 0.45113340011195 85.468 > 15 115 Rb 0.00000000000000 0.50000000000000 0.45113340011195 85.468 > 15 116 Rb 0.50000000000000 0.50000000000000 0.45113340011195 85.468 > 15 117 Rb 0.00000000000000 0.00000000000000 0.95113340011195 85.468 > 15 118 Rb 0.50000000000000 0.00000000000000 0.95113340011195 85.468 > 15 119 Rb 0.00000000000000 0.50000000000000 0.95113340011195 85.468 > 15 120 Rb 0.50000000000000 0.50000000000000 0.95113340011195 85.468 > 15 121 Rb 0.00000000000000 0.00000000000000 0.20113340011195 85.468 > 16 122 Rb 0.50000000000000 0.00000000000000 0.20113340011195 85.468 > 16 123 Rb 0.00000000000000 0.50000000000000 0.20113340011195 85.468 > 16 124 Rb 0.50000000000000 0.50000000000000 0.20113340011195 85.468 > 16 125 Rb 0.00000000000000 0.00000000000000 0.70113340011195 85.468 > 16 126 Rb 0.50000000000000 0.00000000000000 0.70113340011195 85.468 > 16 127 Rb 0.00000000000000 0.50000000000000 0.70113340011195 85.468 > 16 128 Rb 0.50000000000000 0.50000000000000 0.70113340011195 85.468 > 16 *129 Rb 0.33333333333333 0.16666666666667 0.31318910148413 85.468 > 17 130 Rb 0.83333333333333 0.16666666666667 0.31318910148413 85.468 > 17 131 Rb 0.33333333333333 0.66666666666667 0.31318910148413 85.468 > 17 132 Rb 0.83333333333333 0.66666666666667 0.31318910148413 85.468 > 17 133 Rb 0.33333333333333 0.16666666666667 0.81318910148413 85.468 > 17 134 Rb 0.83333333333333 0.16666666666667 0.81318910148413 85.468 > 17 135 Rb 0.33333333333333 0.66666666666667 0.81318910148413 85.468 > 17 136 Rb 0.83333333333333 0.66666666666667 0.81318910148413 85.468 > 17 137 Rb 0.16666666666667 0.33333333333333 0.06318910148413 85.468 > 18 138 Rb 0.66666666666667 0.33333333333333 0.06318910148413 85.468 > 18 139 Rb 0.16666666666667 0.83333333333333 0.06318910148413 85.468 > 18 140 Rb 0.66666666666667 0.83333333333333 0.06318910148413 85.468 > 18 141 Rb 0.16666666666667 0.33333333333333 0.56318910148413 85.468 > 18 142 Rb 0.66666666666667 0.33333333333333 0.56318910148413 85.468 > 18 143 Rb 0.16666666666667 0.83333333333333 0.56318910148413 85.468 > 18 144 Rb 0.66666666666667 0.83333333333333 0.56318910148413 85.468 > 18 ---------------------------------------------------------------------------- NAC parameters were read from "phonopy_mlp_eval_fc2_dataset.yaml.xz". --------------------------- Dielectric constant ---------------------------- 2.1011935 0.0000000 0.0000000 0.0000000 2.1011935 0.0000000 0.0000000 0.0000000 2.0691871 -------------------------- Born effective charges -------------------------- 1 F -0.8274730 0.0000000 -0.0000000 0.0000000 -1.0764995 0.1694004 0.0000000 0.1659331 -0.9647299 2 F -1.0142428 -0.1078316 0.1467050 -0.1078316 -0.8897296 0.0847002 0.1437023 0.0829666 -0.9647299 3 F -1.0142428 0.1078316 -0.1467050 0.1078316 -0.8897296 0.0847002 -0.1437023 0.0829666 -0.9647299 4 F -1.0142428 0.1078316 0.1467050 0.1078316 -0.8897296 -0.0847002 0.1437023 -0.0829666 -0.9647299 5 F -1.0142428 -0.1078316 -0.1467050 -0.1078316 -0.8897296 -0.0847002 -0.1437023 -0.0829666 -0.9647299 6 F -0.8274730 0.0000000 0.0000000 0.0000000 -1.0764995 -0.1694004 0.0000000 -0.1659331 -0.9647299 7 F -0.8618318 0.0000000 0.0000000 0.0000000 -1.1602533 -0.3198075 0.0000000 -0.3063407 -0.9163125 8 F -1.0856479 -0.1292203 -0.2769614 -0.1292203 -0.9364371 -0.1599038 -0.2652988 -0.1531704 -0.9163125 9 F -1.0856479 0.1292203 0.2769614 0.1292203 -0.9364371 -0.1599038 0.2652988 -0.1531704 -0.9163125 10 F -1.0856479 0.1292203 -0.2769614 0.1292203 -0.9364371 0.1599038 -0.2652988 0.1531704 -0.9163125 11 F -1.0856479 -0.1292203 0.2769614 -0.1292203 -0.9364371 0.1599038 0.2652988 0.1531704 -0.9163125 12 F -0.8618318 0.0000000 -0.0000000 0.0000000 -1.1602533 0.3198075 0.0000000 0.3063407 -0.9163125 13 Ge 3.3595843 0.0000000 -0.0000000 0.0000000 3.3595843 0.0000000 0.0000000 0.0000000 3.2002188 14 Ge 3.3595843 0.0000000 -0.0000000 0.0000000 3.3595843 0.0000000 0.0000000 0.0000000 3.2002188 15 Rb 1.2947474 0.0000000 -0.0000000 0.0000000 1.2947474 0.0000000 0.0000000 0.0000000 1.2076239 16 Rb 1.2947474 0.0000000 -0.0000000 0.0000000 1.2947474 0.0000000 0.0000000 0.0000000 1.2076239 17 Rb 1.2347545 0.0000000 -0.0000000 0.0000000 1.2347545 0.0000000 0.0000000 0.0000000 1.2352843 18 Rb 1.2347545 0.0000000 -0.0000000 0.0000000 1.2347545 0.0000000 0.0000000 0.0000000 1.2352843 ---------------------------------------------------------------------------- Displacement-force dataset was read from "phonopy_mlp_eval_fc2_dataset.yaml.xz". -------------------------------- Symfc start ------------------------------- Symfc version 1.5.4 (https://github.com/symfc/symfc) Citation: A. Seko and A. Togo, Phys. Rev. B, 110, 214302 (2024) Computing [2] order force constants. Permutation basis: 432/432 Permutation basis: 12204/12204 Construct permutation basis matrix. Finding block diagonal structure in projector. Using scipy connected_components. Rank of projector: 1067 Number of blocks in projector: 688 Finding block diagonal structure in projector. Using scipy connected_components. Number of blocks in projector (Sum rule): 3 --- Eigsh_solver_block: 1 / 3 --- Block_size: 467 Use standard eigh solver. --- Eigsh_solver_block: 2 / 3 --- Block_size: 420 Use standard eigh solver. --- Eigsh_solver_block: 3 / 3 --- Block_size: 180 Use standard eigh solver. Tree of FC basis block matrices: - (1067, 1051), data: False |-- (180, 175), data: True |-- (420, 416), data: True |-- (467, 460), data: True ----- Solver_atoms: 1 -- 144 / 144 Time (Solver_compr_matrix_reshape): 0.018 Solver_block: 100 / 240 - Time: 1.481 Solver_block: 200 / 240 - Time: 1.477 Solver_block: 240 / 240 - Time: 0.655 Solver: Calculate X.T @ X and X.T @ y (disp @ compr @ eigvecs).T @ (disp @ compr @ eigvecs): 3.654 --------------------------------- Symfc end -------------------------------- Max drift of force constants: -0.00000000 (xx) -0.00000000 (xx) Permutation basis: 432/432 Permutation basis: 12204/12204 Construct permutation basis matrix. Finding block diagonal structure in projector. Using scipy connected_components. Rank of projector: 1067 Number of blocks in projector: 688 Finding block diagonal structure in projector. Using scipy connected_components. Number of blocks in projector (Sum rule): 3 --- Eigsh_solver_block: 1 / 3 --- Block_size: 467 Use standard eigh solver. --- Eigsh_solver_block: 2 / 3 --- Block_size: 420 Use standard eigh solver. --- Eigsh_solver_block: 3 / 3 --- Block_size: 180 Use standard eigh solver. Tree of FC basis block matrices: - (1067, 1051), data: False |-- (180, 175), data: True |-- (420, 416), data: True |-- (467, 460), data: True Max drift after symmetrization by symfc projector: -0.00000000 (xx) -0.00000000 (xx) Force constants are written into "force_constants.hdf5". ---------------------------------------------------------------------------- One of the following run modes may be specified for phonon calculations. - Mesh sampling (MESH, --mesh) - Q-points (QPOINTS, --qpoints) - Band structure (BAND, --band) - Animation (ANIME, --anime) - Modulation (MODULATION, --modulation) - Characters of Irreps (IRREPS, --irreps) - Create displacements (CREATE_DISPLACEMENTS, -d) ---------------------------------------------------------------------------- Summary of calculation was written in "phonopy.yaml". -------------------------[time 2026-01-08 00:22:06]------------------------- _ ___ _ __ __| | / _ \ '_ \ / _` | | __/ | | | (_| | \___|_| |_|\__,_| ---------------------------- ------ calculate fc3 ------- ---------------------------- _ _____ _ __ | |__ ___ _ __ ___|___ / _ __ _ _ | '_ \| '_ \ / _ \| '_ \ / _ \ |_ \| '_ \| | | | | |_) | | | | (_) | | | | (_) |__) | |_) | |_| | | .__/|_| |_|\___/|_| |_|\___/____/| .__/ \__, | |_| |_| |___/ 3.23.0 -------------------------[time 2026-01-08 00:22:07]------------------------- Compiled with OpenMP support (max 128 threads). Running in phono3py.load mode. Python version 3.14.2 Spglib version 2.6.1 ----------------------------- General settings ----------------------------- Run mode: force constants HDF5 data compression filter: gzip Crystal structure was read from "phono3py_mlp_eval_fc3_disp.yaml.xz". Supercell (dim): [2 2 2] Primitive matrix: [ 1. -0. 0.] [0. 1. 0.] [0. 0. 1.] Spacegroup: P6_3mc (186) ------------------------------ primitive cell ------------------------------ Lattice vectors: a 5.958481394836725 0.000000000000000 0.000000000000000 b -2.979240697418363 5.160196255905539 0.000000000000000 c 0.000000000000000 0.000000000000000 9.692554420000000 Atomic positions (fractional): 1 F 0.52347610637335 0.04695221274669 0.35353225612900 18.998 2 F 0.04695221274669 0.52347610637335 0.85353225612900 18.998 3 F 0.47652389362665 0.52347610637335 0.85353225612900 18.998 4 F 0.52347610637335 0.47652389362665 0.35353225612900 18.998 5 F 0.95304778725331 0.47652389362665 0.35353225612900 18.998 6 F 0.47652389362665 0.95304778725331 0.85353225612900 18.998 7 F 0.18678081637394 0.37356163274789 0.63914125604304 18.998 8 F 0.37356163274789 0.18678081637394 0.13914125604304 18.998 9 F 0.81321918362606 0.18678081637394 0.13914125604304 18.998 10 F 0.18678081637394 0.81321918362606 0.63914125604304 18.998 11 F 0.62643836725211 0.81321918362606 0.63914125604304 18.998 12 F 0.81321918362606 0.62643836725211 0.13914125604304 18.998 13 Ge 0.66666666666667 0.33333333333333 0.24333454029170 72.640 14 Ge 0.33333333333333 0.66666666666667 0.74333454029170 72.640 15 Rb 0.00000000000000 0.00000000000000 0.90226680022390 85.468 16 Rb 0.00000000000000 0.00000000000000 0.40226680022390 85.468 17 Rb 0.66666666666667 0.33333333333333 0.62637820296825 85.468 18 Rb 0.33333333333333 0.66666666666667 0.12637820296825 85.468 -------------------------------- supercell --------------------------------- Lattice vectors: a 11.916962789673450 0.000000000000000 0.000000000000000 b -5.958481394836726 10.320392511811079 0.000000000000000 c 0.000000000000000 0.000000000000000 19.385108840000001 Atomic positions (fractional): 1 F 0.26173805318667 0.02347610637335 0.17676612806450 18.998 > 1 2 F 0.76173805318667 0.02347610637335 0.17676612806450 18.998 > 1 3 F 0.26173805318667 0.52347610637335 0.17676612806450 18.998 > 1 4 F 0.76173805318667 0.52347610637335 0.17676612806450 18.998 > 1 5 F 0.26173805318667 0.02347610637335 0.67676612806450 18.998 > 1 6 F 0.76173805318667 0.02347610637335 0.67676612806450 18.998 > 1 7 F 0.26173805318667 0.52347610637335 0.67676612806450 18.998 > 1 8 F 0.76173805318667 0.52347610637335 0.67676612806450 18.998 > 1 9 F 0.02347610637335 0.26173805318667 0.42676612806450 18.998 > 9 10 F 0.52347610637335 0.26173805318667 0.42676612806450 18.998 > 9 11 F 0.02347610637335 0.76173805318667 0.42676612806450 18.998 > 9 12 F 0.52347610637335 0.76173805318667 0.42676612806450 18.998 > 9 13 F 0.02347610637335 0.26173805318667 0.92676612806450 18.998 > 9 14 F 0.52347610637335 0.26173805318667 0.92676612806450 18.998 > 9 15 F 0.02347610637335 0.76173805318667 0.92676612806450 18.998 > 9 16 F 0.52347610637335 0.76173805318667 0.92676612806450 18.998 > 9 17 F 0.23826194681333 0.26173805318667 0.42676612806450 18.998 > 17 18 F 0.73826194681333 0.26173805318667 0.42676612806450 18.998 > 17 19 F 0.23826194681333 0.76173805318667 0.42676612806450 18.998 > 17 20 F 0.73826194681333 0.76173805318667 0.42676612806450 18.998 > 17 21 F 0.23826194681333 0.26173805318667 0.92676612806450 18.998 > 17 22 F 0.73826194681333 0.26173805318667 0.92676612806450 18.998 > 17 23 F 0.23826194681333 0.76173805318667 0.92676612806450 18.998 > 17 24 F 0.73826194681333 0.76173805318667 0.92676612806450 18.998 > 17 25 F 0.26173805318667 0.23826194681333 0.17676612806450 18.998 > 25 26 F 0.76173805318667 0.23826194681333 0.17676612806450 18.998 > 25 27 F 0.26173805318667 0.73826194681333 0.17676612806450 18.998 > 25 28 F 0.76173805318667 0.73826194681333 0.17676612806450 18.998 > 25 29 F 0.26173805318667 0.23826194681333 0.67676612806450 18.998 > 25 30 F 0.76173805318667 0.23826194681333 0.67676612806450 18.998 > 25 31 F 0.26173805318667 0.73826194681333 0.67676612806450 18.998 > 25 32 F 0.76173805318667 0.73826194681333 0.67676612806450 18.998 > 25 33 F 0.47652389362665 0.23826194681333 0.17676612806450 18.998 > 33 34 F 0.97652389362665 0.23826194681333 0.17676612806450 18.998 > 33 35 F 0.47652389362665 0.73826194681333 0.17676612806450 18.998 > 33 36 F 0.97652389362665 0.73826194681333 0.17676612806450 18.998 > 33 37 F 0.47652389362665 0.23826194681333 0.67676612806450 18.998 > 33 38 F 0.97652389362665 0.23826194681333 0.67676612806450 18.998 > 33 39 F 0.47652389362665 0.73826194681333 0.67676612806450 18.998 > 33 40 F 0.97652389362665 0.73826194681333 0.67676612806450 18.998 > 33 41 F 0.23826194681333 0.47652389362665 0.42676612806450 18.998 > 41 42 F 0.73826194681333 0.47652389362665 0.42676612806450 18.998 > 41 43 F 0.23826194681333 0.97652389362665 0.42676612806450 18.998 > 41 44 F 0.73826194681333 0.97652389362665 0.42676612806450 18.998 > 41 45 F 0.23826194681333 0.47652389362665 0.92676612806450 18.998 > 41 46 F 0.73826194681333 0.47652389362665 0.92676612806450 18.998 > 41 47 F 0.23826194681333 0.97652389362665 0.92676612806450 18.998 > 41 48 F 0.73826194681333 0.97652389362665 0.92676612806450 18.998 > 41 49 F 0.09339040818697 0.18678081637394 0.31957062802152 18.998 > 49 50 F 0.59339040818697 0.18678081637394 0.31957062802152 18.998 > 49 51 F 0.09339040818697 0.68678081637394 0.31957062802152 18.998 > 49 52 F 0.59339040818697 0.68678081637394 0.31957062802152 18.998 > 49 53 F 0.09339040818697 0.18678081637394 0.81957062802152 18.998 > 49 54 F 0.59339040818697 0.18678081637394 0.81957062802152 18.998 > 49 55 F 0.09339040818697 0.68678081637394 0.81957062802152 18.998 > 49 56 F 0.59339040818697 0.68678081637394 0.81957062802152 18.998 > 49 57 F 0.18678081637394 0.09339040818697 0.06957062802152 18.998 > 57 58 F 0.68678081637394 0.09339040818697 0.06957062802152 18.998 > 57 59 F 0.18678081637394 0.59339040818697 0.06957062802152 18.998 > 57 60 F 0.68678081637394 0.59339040818697 0.06957062802152 18.998 > 57 61 F 0.18678081637394 0.09339040818697 0.56957062802152 18.998 > 57 62 F 0.68678081637394 0.09339040818697 0.56957062802152 18.998 > 57 63 F 0.18678081637394 0.59339040818697 0.56957062802152 18.998 > 57 64 F 0.68678081637394 0.59339040818697 0.56957062802152 18.998 > 57 65 F 0.40660959181303 0.09339040818697 0.06957062802152 18.998 > 65 66 F 0.90660959181303 0.09339040818697 0.06957062802152 18.998 > 65 67 F 0.40660959181303 0.59339040818697 0.06957062802152 18.998 > 65 68 F 0.90660959181303 0.59339040818697 0.06957062802152 18.998 > 65 69 F 0.40660959181303 0.09339040818697 0.56957062802152 18.998 > 65 70 F 0.90660959181303 0.09339040818697 0.56957062802152 18.998 > 65 71 F 0.40660959181303 0.59339040818697 0.56957062802152 18.998 > 65 72 F 0.90660959181303 0.59339040818697 0.56957062802152 18.998 > 65 73 F 0.09339040818697 0.40660959181303 0.31957062802152 18.998 > 73 74 F 0.59339040818697 0.40660959181303 0.31957062802152 18.998 > 73 75 F 0.09339040818697 0.90660959181303 0.31957062802152 18.998 > 73 76 F 0.59339040818697 0.90660959181303 0.31957062802152 18.998 > 73 77 F 0.09339040818697 0.40660959181303 0.81957062802152 18.998 > 73 78 F 0.59339040818697 0.40660959181303 0.81957062802152 18.998 > 73 79 F 0.09339040818697 0.90660959181303 0.81957062802152 18.998 > 73 80 F 0.59339040818697 0.90660959181303 0.81957062802152 18.998 > 73 81 F 0.31321918362606 0.40660959181303 0.31957062802152 18.998 > 81 82 F 0.81321918362606 0.40660959181303 0.31957062802152 18.998 > 81 83 F 0.31321918362606 0.90660959181303 0.31957062802152 18.998 > 81 84 F 0.81321918362606 0.90660959181303 0.31957062802152 18.998 > 81 85 F 0.31321918362606 0.40660959181303 0.81957062802152 18.998 > 81 86 F 0.81321918362606 0.40660959181303 0.81957062802152 18.998 > 81 87 F 0.31321918362606 0.90660959181303 0.81957062802152 18.998 > 81 88 F 0.81321918362606 0.90660959181303 0.81957062802152 18.998 > 81 89 F 0.40660959181303 0.31321918362606 0.06957062802152 18.998 > 89 90 F 0.90660959181303 0.31321918362606 0.06957062802152 18.998 > 89 91 F 0.40660959181303 0.81321918362606 0.06957062802152 18.998 > 89 92 F 0.90660959181303 0.81321918362606 0.06957062802152 18.998 > 89 93 F 0.40660959181303 0.31321918362606 0.56957062802152 18.998 > 89 94 F 0.90660959181303 0.31321918362606 0.56957062802152 18.998 > 89 95 F 0.40660959181303 0.81321918362606 0.56957062802152 18.998 > 89 96 F 0.90660959181303 0.81321918362606 0.56957062802152 18.998 > 89 97 Ge 0.33333333333333 0.16666666666667 0.12166727014585 72.640 > 97 98 Ge 0.83333333333333 0.16666666666667 0.12166727014585 72.640 > 97 99 Ge 0.33333333333333 0.66666666666667 0.12166727014585 72.640 > 97 100 Ge 0.83333333333333 0.66666666666667 0.12166727014585 72.640 > 97 101 Ge 0.33333333333333 0.16666666666667 0.62166727014585 72.640 > 97 102 Ge 0.83333333333333 0.16666666666667 0.62166727014585 72.640 > 97 103 Ge 0.33333333333333 0.66666666666667 0.62166727014585 72.640 > 97 104 Ge 0.83333333333333 0.66666666666667 0.62166727014585 72.640 > 97 105 Ge 0.16666666666667 0.33333333333333 0.37166727014585 72.640 > 105 106 Ge 0.66666666666667 0.33333333333333 0.37166727014585 72.640 > 105 107 Ge 0.16666666666667 0.83333333333333 0.37166727014585 72.640 > 105 108 Ge 0.66666666666667 0.83333333333333 0.37166727014585 72.640 > 105 109 Ge 0.16666666666667 0.33333333333333 0.87166727014585 72.640 > 105 110 Ge 0.66666666666667 0.33333333333333 0.87166727014585 72.640 > 105 111 Ge 0.16666666666667 0.83333333333333 0.87166727014585 72.640 > 105 112 Ge 0.66666666666667 0.83333333333333 0.87166727014585 72.640 > 105 113 Rb 0.00000000000000 0.00000000000000 0.45113340011195 85.468 > 113 114 Rb 0.50000000000000 0.00000000000000 0.45113340011195 85.468 > 113 115 Rb 0.00000000000000 0.50000000000000 0.45113340011195 85.468 > 113 116 Rb 0.50000000000000 0.50000000000000 0.45113340011195 85.468 > 113 117 Rb 0.00000000000000 0.00000000000000 0.95113340011195 85.468 > 113 118 Rb 0.50000000000000 0.00000000000000 0.95113340011195 85.468 > 113 119 Rb 0.00000000000000 0.50000000000000 0.95113340011195 85.468 > 113 120 Rb 0.50000000000000 0.50000000000000 0.95113340011195 85.468 > 113 121 Rb 0.00000000000000 0.00000000000000 0.20113340011195 85.468 > 121 122 Rb 0.50000000000000 0.00000000000000 0.20113340011195 85.468 > 121 123 Rb 0.00000000000000 0.50000000000000 0.20113340011195 85.468 > 121 124 Rb 0.50000000000000 0.50000000000000 0.20113340011195 85.468 > 121 125 Rb 0.00000000000000 0.00000000000000 0.70113340011195 85.468 > 121 126 Rb 0.50000000000000 0.00000000000000 0.70113340011195 85.468 > 121 127 Rb 0.00000000000000 0.50000000000000 0.70113340011195 85.468 > 121 128 Rb 0.50000000000000 0.50000000000000 0.70113340011195 85.468 > 121 129 Rb 0.33333333333333 0.16666666666667 0.31318910148413 85.468 > 129 130 Rb 0.83333333333333 0.16666666666667 0.31318910148413 85.468 > 129 131 Rb 0.33333333333333 0.66666666666667 0.31318910148413 85.468 > 129 132 Rb 0.83333333333333 0.66666666666667 0.31318910148413 85.468 > 129 133 Rb 0.33333333333333 0.16666666666667 0.81318910148413 85.468 > 129 134 Rb 0.83333333333333 0.16666666666667 0.81318910148413 85.468 > 129 135 Rb 0.33333333333333 0.66666666666667 0.81318910148413 85.468 > 129 136 Rb 0.83333333333333 0.66666666666667 0.81318910148413 85.468 > 129 137 Rb 0.16666666666667 0.33333333333333 0.06318910148413 85.468 > 137 138 Rb 0.66666666666667 0.33333333333333 0.06318910148413 85.468 > 137 139 Rb 0.16666666666667 0.83333333333333 0.06318910148413 85.468 > 137 140 Rb 0.66666666666667 0.83333333333333 0.06318910148413 85.468 > 137 141 Rb 0.16666666666667 0.33333333333333 0.56318910148413 85.468 > 137 142 Rb 0.66666666666667 0.33333333333333 0.56318910148413 85.468 > 137 143 Rb 0.16666666666667 0.83333333333333 0.56318910148413 85.468 > 137 144 Rb 0.66666666666667 0.83333333333333 0.56318910148413 85.468 > 137 ---------------------------------------------------------------------------- NAC parameters were read from "phono3py_mlp_eval_fc3_disp.yaml.xz". --------------------------- Dielectric constant ---------------------------- 2.1011935 0.0000000 0.0000000 0.0000000 2.1011935 0.0000000 0.0000000 0.0000000 2.0691871 -------------------------- Born effective charges -------------------------- 1 F -0.8274730 0.0000000 -0.0000000 0.0000000 -1.0764995 0.1694004 0.0000000 0.1659331 -0.9647299 2 F -1.0142428 -0.1078316 0.1467050 -0.1078316 -0.8897296 0.0847002 0.1437023 0.0829666 -0.9647299 3 F -1.0142428 0.1078316 -0.1467050 0.1078316 -0.8897296 0.0847002 -0.1437023 0.0829666 -0.9647299 4 F -1.0142428 0.1078316 0.1467050 0.1078316 -0.8897296 -0.0847002 0.1437023 -0.0829666 -0.9647299 5 F -1.0142428 -0.1078316 -0.1467050 -0.1078316 -0.8897296 -0.0847002 -0.1437023 -0.0829666 -0.9647299 6 F -0.8274730 0.0000000 0.0000000 0.0000000 -1.0764995 -0.1694004 0.0000000 -0.1659331 -0.9647299 7 F -0.8618318 0.0000000 0.0000000 0.0000000 -1.1602533 -0.3198075 0.0000000 -0.3063407 -0.9163125 8 F -1.0856479 -0.1292203 -0.2769614 -0.1292203 -0.9364371 -0.1599038 -0.2652988 -0.1531704 -0.9163125 9 F -1.0856479 0.1292203 0.2769614 0.1292203 -0.9364371 -0.1599038 0.2652988 -0.1531704 -0.9163125 10 F -1.0856479 0.1292203 -0.2769614 0.1292203 -0.9364371 0.1599038 -0.2652988 0.1531704 -0.9163125 11 F -1.0856479 -0.1292203 0.2769614 -0.1292203 -0.9364371 0.1599038 0.2652988 0.1531704 -0.9163125 12 F -0.8618318 0.0000000 -0.0000000 0.0000000 -1.1602533 0.3198075 0.0000000 0.3063407 -0.9163125 13 Ge 3.3595843 0.0000000 -0.0000000 0.0000000 3.3595843 0.0000000 0.0000000 0.0000000 3.2002188 14 Ge 3.3595843 0.0000000 -0.0000000 0.0000000 3.3595843 0.0000000 0.0000000 0.0000000 3.2002188 15 Rb 1.2947474 0.0000000 -0.0000000 0.0000000 1.2947474 0.0000000 0.0000000 0.0000000 1.2076239 16 Rb 1.2947474 0.0000000 -0.0000000 0.0000000 1.2947474 0.0000000 0.0000000 0.0000000 1.2076239 17 Rb 1.2347545 0.0000000 -0.0000000 0.0000000 1.2347545 0.0000000 0.0000000 0.0000000 1.2352843 18 Rb 1.2347545 0.0000000 -0.0000000 0.0000000 1.2347545 0.0000000 0.0000000 0.0000000 1.2352843 ---------------------------------------------------------------------------- Sets of supercell forces were read from "FORCES_FC3.xz". Displacement dataset for fc3 was read from "phono3py_mlp_eval_fc3_disp.yaml.xz". ----------------------------- Force constants ------------------------------ Computing fc3[ 1, x, x ] using numpy.linalg.pinv. Displacements (in Angstrom): [-0.0050 0.0087 0.0000] [ 0.0050 -0.0087 0.0000] [ 0.0000 0.0000 0.0100] [ 0.0000 0.0000 -0.0100] Computing fc3[ 49, x, x ] using numpy.linalg.pinv. Displacements (in Angstrom): [-0.0050 0.0087 0.0000] [ 0.0050 -0.0087 0.0000] [ 0.0000 0.0000 0.0100] [ 0.0000 0.0000 -0.0100] Computing fc3[ 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] Computing fc3[ 113, x, x ] using numpy.linalg.pinv. Displacements (in Angstrom): [ 0.0100 0.0000 0.0000] [-0.0100 0.0000 0.0000] [ 0.0000 0.0000 0.0100] [ 0.0000 0.0000 -0.0100] Computing fc3[ 129, x, x ] using numpy.linalg.pinv. Displacements (in Angstrom): [ 0.0100 0.0000 0.0000] [-0.0100 0.0000 0.0000] [ 0.0000 0.0000 0.0100] [ 0.0000 0.0000 -0.0100] Expanding fc3. Symmetrizing fc3 by traditional approach (N=3). Symmetrizing fc2 by traditional approach (N=3). Max drift of fc3: -0.00000004 (yxx) -0.00000004 (yxx) -0.00000004 (yxx) fc3 was written into "fc3.hdf5". Max drift of fc2: -0.00000001 (yz) -0.00000001 (yz) fc2 was written into "fc2.hdf5". --------------------------- Calculation settings --------------------------- Non-analytical term correction (NAC): True NAC unit conversion factor: 14.39965 BZ integration: Tetrahedron-method Temperatures: 0.0 300.0 Cutoff frequency: 0.01 Frequency conversion factor to THz: 15.63330 ----------- None of ph-ph interaction calculation was performed. ----------- Summary of calculation was written in "phono3py.yaml". -------------------------[time 2026-01-08 00:22:25]------------------------- _ ___ _ __ __| | / _ \ '_ \ / _` | | __/ | | | (_| | \___|_| |_|\__,_| ---------------------------- ------ calculate LTC ------- ---------------------------- _ _____ _ __ | |__ ___ _ __ ___|___ / _ __ _ _ | '_ \| '_ \ / _ \| '_ \ / _ \ |_ \| '_ \| | | | | |_) | | | | (_) | | | | (_) |__) | |_) | |_| | | .__/|_| |_|\___/|_| |_|\___/____/| .__/ \__, | |_| |_| |___/ 3.23.0 -------------------------[time 2026-01-08 00:22:25]------------------------- Compiled with OpenMP support (max 128 threads). Running in phono3py.load mode. Python version 3.14.2 Spglib version 2.6.1 ----------------------------- General settings ----------------------------- Run mode: conductivity-RTA HDF5 data compression filter: gzip Crystal structure was read from "phono3py.yaml". Supercell (dim): [2 2 2] Primitive matrix: [ 1. -0. 0.] [0. 1. 0.] [0. 0. 1.] Spacegroup: P6_3mc (186) ------------------------------ primitive cell ------------------------------ Lattice vectors: a 5.958481394836725 0.000000000000000 0.000000000000000 b -2.979240697418363 5.160196255905539 0.000000000000000 c 0.000000000000000 0.000000000000000 9.692554420000000 Atomic positions (fractional): 1 F 0.52347610637335 0.04695221274669 0.35353225612900 18.998 2 F 0.04695221274669 0.52347610637335 0.85353225612900 18.998 3 F 0.47652389362665 0.52347610637335 0.85353225612900 18.998 4 F 0.52347610637335 0.47652389362665 0.35353225612900 18.998 5 F 0.95304778725331 0.47652389362665 0.35353225612900 18.998 6 F 0.47652389362665 0.95304778725331 0.85353225612900 18.998 7 F 0.18678081637394 0.37356163274789 0.63914125604304 18.998 8 F 0.37356163274789 0.18678081637394 0.13914125604304 18.998 9 F 0.81321918362606 0.18678081637394 0.13914125604304 18.998 10 F 0.18678081637394 0.81321918362606 0.63914125604304 18.998 11 F 0.62643836725211 0.81321918362606 0.63914125604304 18.998 12 F 0.81321918362606 0.62643836725211 0.13914125604304 18.998 13 Ge 0.66666666666667 0.33333333333333 0.24333454029170 72.640 14 Ge 0.33333333333333 0.66666666666667 0.74333454029170 72.640 15 Rb 0.00000000000000 0.00000000000000 0.90226680022390 85.468 16 Rb 0.00000000000000 0.00000000000000 0.40226680022390 85.468 17 Rb 0.66666666666667 0.33333333333333 0.62637820296825 85.468 18 Rb 0.33333333333333 0.66666666666667 0.12637820296825 85.468 -------------------------------- supercell --------------------------------- Lattice vectors: a 11.916962789673450 0.000000000000000 0.000000000000000 b -5.958481394836726 10.320392511811079 0.000000000000000 c 0.000000000000000 0.000000000000000 19.385108840000001 Atomic positions (fractional): 1 F 0.26173805318667 0.02347610637335 0.17676612806450 18.998 > 1 2 F 0.76173805318667 0.02347610637335 0.17676612806450 18.998 > 1 3 F 0.26173805318667 0.52347610637335 0.17676612806450 18.998 > 1 4 F 0.76173805318667 0.52347610637335 0.17676612806450 18.998 > 1 5 F 0.26173805318667 0.02347610637335 0.67676612806450 18.998 > 1 6 F 0.76173805318667 0.02347610637335 0.67676612806450 18.998 > 1 7 F 0.26173805318667 0.52347610637335 0.67676612806450 18.998 > 1 8 F 0.76173805318667 0.52347610637335 0.67676612806450 18.998 > 1 9 F 0.02347610637335 0.26173805318667 0.42676612806450 18.998 > 9 10 F 0.52347610637335 0.26173805318667 0.42676612806450 18.998 > 9 11 F 0.02347610637335 0.76173805318667 0.42676612806450 18.998 > 9 12 F 0.52347610637335 0.76173805318667 0.42676612806450 18.998 > 9 13 F 0.02347610637335 0.26173805318667 0.92676612806450 18.998 > 9 14 F 0.52347610637335 0.26173805318667 0.92676612806450 18.998 > 9 15 F 0.02347610637335 0.76173805318667 0.92676612806450 18.998 > 9 16 F 0.52347610637335 0.76173805318667 0.92676612806450 18.998 > 9 17 F 0.23826194681333 0.26173805318667 0.42676612806450 18.998 > 17 18 F 0.73826194681333 0.26173805318667 0.42676612806450 18.998 > 17 19 F 0.23826194681333 0.76173805318667 0.42676612806450 18.998 > 17 20 F 0.73826194681333 0.76173805318667 0.42676612806450 18.998 > 17 21 F 0.23826194681333 0.26173805318667 0.92676612806450 18.998 > 17 22 F 0.73826194681333 0.26173805318667 0.92676612806450 18.998 > 17 23 F 0.23826194681333 0.76173805318667 0.92676612806450 18.998 > 17 24 F 0.73826194681333 0.76173805318667 0.92676612806450 18.998 > 17 25 F 0.26173805318667 0.23826194681333 0.17676612806450 18.998 > 25 26 F 0.76173805318667 0.23826194681333 0.17676612806450 18.998 > 25 27 F 0.26173805318667 0.73826194681333 0.17676612806450 18.998 > 25 28 F 0.76173805318667 0.73826194681333 0.17676612806450 18.998 > 25 29 F 0.26173805318667 0.23826194681333 0.67676612806450 18.998 > 25 30 F 0.76173805318667 0.23826194681333 0.67676612806450 18.998 > 25 31 F 0.26173805318667 0.73826194681333 0.67676612806450 18.998 > 25 32 F 0.76173805318667 0.73826194681333 0.67676612806450 18.998 > 25 33 F 0.47652389362665 0.23826194681333 0.17676612806450 18.998 > 33 34 F 0.97652389362665 0.23826194681333 0.17676612806450 18.998 > 33 35 F 0.47652389362665 0.73826194681333 0.17676612806450 18.998 > 33 36 F 0.97652389362665 0.73826194681333 0.17676612806450 18.998 > 33 37 F 0.47652389362665 0.23826194681333 0.67676612806450 18.998 > 33 38 F 0.97652389362665 0.23826194681333 0.67676612806450 18.998 > 33 39 F 0.47652389362665 0.73826194681333 0.67676612806450 18.998 > 33 40 F 0.97652389362665 0.73826194681333 0.67676612806450 18.998 > 33 41 F 0.23826194681333 0.47652389362665 0.42676612806450 18.998 > 41 42 F 0.73826194681333 0.47652389362665 0.42676612806450 18.998 > 41 43 F 0.23826194681333 0.97652389362665 0.42676612806450 18.998 > 41 44 F 0.73826194681333 0.97652389362665 0.42676612806450 18.998 > 41 45 F 0.23826194681333 0.47652389362665 0.92676612806450 18.998 > 41 46 F 0.73826194681333 0.47652389362665 0.92676612806450 18.998 > 41 47 F 0.23826194681333 0.97652389362665 0.92676612806450 18.998 > 41 48 F 0.73826194681333 0.97652389362665 0.92676612806450 18.998 > 41 49 F 0.09339040818697 0.18678081637394 0.31957062802152 18.998 > 49 50 F 0.59339040818697 0.18678081637394 0.31957062802152 18.998 > 49 51 F 0.09339040818697 0.68678081637394 0.31957062802152 18.998 > 49 52 F 0.59339040818697 0.68678081637394 0.31957062802152 18.998 > 49 53 F 0.09339040818697 0.18678081637394 0.81957062802152 18.998 > 49 54 F 0.59339040818697 0.18678081637394 0.81957062802152 18.998 > 49 55 F 0.09339040818697 0.68678081637394 0.81957062802152 18.998 > 49 56 F 0.59339040818697 0.68678081637394 0.81957062802152 18.998 > 49 57 F 0.18678081637394 0.09339040818697 0.06957062802152 18.998 > 57 58 F 0.68678081637394 0.09339040818697 0.06957062802152 18.998 > 57 59 F 0.18678081637394 0.59339040818697 0.06957062802152 18.998 > 57 60 F 0.68678081637394 0.59339040818697 0.06957062802152 18.998 > 57 61 F 0.18678081637394 0.09339040818697 0.56957062802152 18.998 > 57 62 F 0.68678081637394 0.09339040818697 0.56957062802152 18.998 > 57 63 F 0.18678081637394 0.59339040818697 0.56957062802152 18.998 > 57 64 F 0.68678081637394 0.59339040818697 0.56957062802152 18.998 > 57 65 F 0.40660959181303 0.09339040818697 0.06957062802152 18.998 > 65 66 F 0.90660959181303 0.09339040818697 0.06957062802152 18.998 > 65 67 F 0.40660959181303 0.59339040818697 0.06957062802152 18.998 > 65 68 F 0.90660959181303 0.59339040818697 0.06957062802152 18.998 > 65 69 F 0.40660959181303 0.09339040818697 0.56957062802152 18.998 > 65 70 F 0.90660959181303 0.09339040818697 0.56957062802152 18.998 > 65 71 F 0.40660959181303 0.59339040818697 0.56957062802152 18.998 > 65 72 F 0.90660959181303 0.59339040818697 0.56957062802152 18.998 > 65 73 F 0.09339040818697 0.40660959181303 0.31957062802152 18.998 > 73 74 F 0.59339040818697 0.40660959181303 0.31957062802152 18.998 > 73 75 F 0.09339040818697 0.90660959181303 0.31957062802152 18.998 > 73 76 F 0.59339040818697 0.90660959181303 0.31957062802152 18.998 > 73 77 F 0.09339040818697 0.40660959181303 0.81957062802152 18.998 > 73 78 F 0.59339040818697 0.40660959181303 0.81957062802152 18.998 > 73 79 F 0.09339040818697 0.90660959181303 0.81957062802152 18.998 > 73 80 F 0.59339040818697 0.90660959181303 0.81957062802152 18.998 > 73 81 F 0.31321918362606 0.40660959181303 0.31957062802152 18.998 > 81 82 F 0.81321918362606 0.40660959181303 0.31957062802152 18.998 > 81 83 F 0.31321918362606 0.90660959181303 0.31957062802152 18.998 > 81 84 F 0.81321918362606 0.90660959181303 0.31957062802152 18.998 > 81 85 F 0.31321918362606 0.40660959181303 0.81957062802152 18.998 > 81 86 F 0.81321918362606 0.40660959181303 0.81957062802152 18.998 > 81 87 F 0.31321918362606 0.90660959181303 0.81957062802152 18.998 > 81 88 F 0.81321918362606 0.90660959181303 0.81957062802152 18.998 > 81 89 F 0.40660959181303 0.31321918362606 0.06957062802152 18.998 > 89 90 F 0.90660959181303 0.31321918362606 0.06957062802152 18.998 > 89 91 F 0.40660959181303 0.81321918362606 0.06957062802152 18.998 > 89 92 F 0.90660959181303 0.81321918362606 0.06957062802152 18.998 > 89 93 F 0.40660959181303 0.31321918362606 0.56957062802152 18.998 > 89 94 F 0.90660959181303 0.31321918362606 0.56957062802152 18.998 > 89 95 F 0.40660959181303 0.81321918362606 0.56957062802152 18.998 > 89 96 F 0.90660959181303 0.81321918362606 0.56957062802152 18.998 > 89 97 Ge 0.33333333333333 0.16666666666667 0.12166727014585 72.640 > 97 98 Ge 0.83333333333333 0.16666666666667 0.12166727014585 72.640 > 97 99 Ge 0.33333333333333 0.66666666666667 0.12166727014585 72.640 > 97 100 Ge 0.83333333333333 0.66666666666667 0.12166727014585 72.640 > 97 101 Ge 0.33333333333333 0.16666666666667 0.62166727014585 72.640 > 97 102 Ge 0.83333333333333 0.16666666666667 0.62166727014585 72.640 > 97 103 Ge 0.33333333333333 0.66666666666667 0.62166727014585 72.640 > 97 104 Ge 0.83333333333333 0.66666666666667 0.62166727014585 72.640 > 97 105 Ge 0.16666666666667 0.33333333333333 0.37166727014585 72.640 > 105 106 Ge 0.66666666666667 0.33333333333333 0.37166727014585 72.640 > 105 107 Ge 0.16666666666667 0.83333333333333 0.37166727014585 72.640 > 105 108 Ge 0.66666666666667 0.83333333333333 0.37166727014585 72.640 > 105 109 Ge 0.16666666666667 0.33333333333333 0.87166727014585 72.640 > 105 110 Ge 0.66666666666667 0.33333333333333 0.87166727014585 72.640 > 105 111 Ge 0.16666666666667 0.83333333333333 0.87166727014585 72.640 > 105 112 Ge 0.66666666666667 0.83333333333333 0.87166727014585 72.640 > 105 113 Rb 0.00000000000000 0.00000000000000 0.45113340011195 85.468 > 113 114 Rb 0.50000000000000 0.00000000000000 0.45113340011195 85.468 > 113 115 Rb 0.00000000000000 0.50000000000000 0.45113340011195 85.468 > 113 116 Rb 0.50000000000000 0.50000000000000 0.45113340011195 85.468 > 113 117 Rb 0.00000000000000 0.00000000000000 0.95113340011195 85.468 > 113 118 Rb 0.50000000000000 0.00000000000000 0.95113340011195 85.468 > 113 119 Rb 0.00000000000000 0.50000000000000 0.95113340011195 85.468 > 113 120 Rb 0.50000000000000 0.50000000000000 0.95113340011195 85.468 > 113 121 Rb 0.00000000000000 0.00000000000000 0.20113340011195 85.468 > 121 122 Rb 0.50000000000000 0.00000000000000 0.20113340011195 85.468 > 121 123 Rb 0.00000000000000 0.50000000000000 0.20113340011195 85.468 > 121 124 Rb 0.50000000000000 0.50000000000000 0.20113340011195 85.468 > 121 125 Rb 0.00000000000000 0.00000000000000 0.70113340011195 85.468 > 121 126 Rb 0.50000000000000 0.00000000000000 0.70113340011195 85.468 > 121 127 Rb 0.00000000000000 0.50000000000000 0.70113340011195 85.468 > 121 128 Rb 0.50000000000000 0.50000000000000 0.70113340011195 85.468 > 121 129 Rb 0.33333333333333 0.16666666666667 0.31318910148413 85.468 > 129 130 Rb 0.83333333333333 0.16666666666667 0.31318910148413 85.468 > 129 131 Rb 0.33333333333333 0.66666666666667 0.31318910148413 85.468 > 129 132 Rb 0.83333333333333 0.66666666666667 0.31318910148413 85.468 > 129 133 Rb 0.33333333333333 0.16666666666667 0.81318910148413 85.468 > 129 134 Rb 0.83333333333333 0.16666666666667 0.81318910148413 85.468 > 129 135 Rb 0.33333333333333 0.66666666666667 0.81318910148413 85.468 > 129 136 Rb 0.83333333333333 0.66666666666667 0.81318910148413 85.468 > 129 137 Rb 0.16666666666667 0.33333333333333 0.06318910148413 85.468 > 137 138 Rb 0.66666666666667 0.33333333333333 0.06318910148413 85.468 > 137 139 Rb 0.16666666666667 0.83333333333333 0.06318910148413 85.468 > 137 140 Rb 0.66666666666667 0.83333333333333 0.06318910148413 85.468 > 137 141 Rb 0.16666666666667 0.33333333333333 0.56318910148413 85.468 > 137 142 Rb 0.66666666666667 0.33333333333333 0.56318910148413 85.468 > 137 143 Rb 0.16666666666667 0.83333333333333 0.56318910148413 85.468 > 137 144 Rb 0.66666666666667 0.83333333333333 0.56318910148413 85.468 > 137 ---------------------------------------------------------------------------- NAC parameters were read from "phono3py.yaml". --------------------------- Dielectric constant ---------------------------- 2.1011935 0.0000000 0.0000000 0.0000000 2.1011935 0.0000000 0.0000000 0.0000000 2.0691871 -------------------------- Born effective charges -------------------------- 1 F -0.8274730 0.0000000 -0.0000000 0.0000000 -1.0764995 0.1694004 0.0000000 0.1659331 -0.9647299 2 F -1.0142428 -0.1078316 0.1467050 -0.1078316 -0.8897296 0.0847002 0.1437023 0.0829666 -0.9647299 3 F -1.0142428 0.1078316 -0.1467050 0.1078316 -0.8897296 0.0847002 -0.1437023 0.0829666 -0.9647299 4 F -1.0142428 0.1078316 0.1467050 0.1078316 -0.8897296 -0.0847002 0.1437023 -0.0829666 -0.9647299 5 F -1.0142428 -0.1078316 -0.1467050 -0.1078316 -0.8897296 -0.0847002 -0.1437023 -0.0829666 -0.9647299 6 F -0.8274730 0.0000000 0.0000000 0.0000000 -1.0764995 -0.1694004 0.0000000 -0.1659331 -0.9647299 7 F -0.8618318 0.0000000 0.0000000 0.0000000 -1.1602533 -0.3198075 0.0000000 -0.3063407 -0.9163125 8 F -1.0856479 -0.1292203 -0.2769614 -0.1292203 -0.9364371 -0.1599038 -0.2652988 -0.1531704 -0.9163125 9 F -1.0856479 0.1292203 0.2769614 0.1292203 -0.9364371 -0.1599038 0.2652988 -0.1531704 -0.9163125 10 F -1.0856479 0.1292203 -0.2769614 0.1292203 -0.9364371 0.1599038 -0.2652988 0.1531704 -0.9163125 11 F -1.0856479 -0.1292203 0.2769614 -0.1292203 -0.9364371 0.1599038 0.2652988 0.1531704 -0.9163125 12 F -0.8618318 0.0000000 -0.0000000 0.0000000 -1.1602533 0.3198075 0.0000000 0.3063407 -0.9163125 13 Ge 3.3595843 0.0000000 -0.0000000 0.0000000 3.3595843 0.0000000 0.0000000 0.0000000 3.2002188 14 Ge 3.3595843 0.0000000 -0.0000000 0.0000000 3.3595843 0.0000000 0.0000000 0.0000000 3.2002188 15 Rb 1.2947474 0.0000000 -0.0000000 0.0000000 1.2947474 0.0000000 0.0000000 0.0000000 1.2076239 16 Rb 1.2947474 0.0000000 -0.0000000 0.0000000 1.2947474 0.0000000 0.0000000 0.0000000 1.2076239 17 Rb 1.2347545 0.0000000 -0.0000000 0.0000000 1.2347545 0.0000000 0.0000000 0.0000000 1.2352843 18 Rb 1.2347545 0.0000000 -0.0000000 0.0000000 1.2347545 0.0000000 0.0000000 0.0000000 1.2352843 ---------------------------------------------------------------------------- fc3 was read from "fc3.hdf5". fc2 was read from "fc2.hdf5". ----------------------------- Force constants ------------------------------ Max drift of fc3: -0.00000004 (yxx) -0.00000004 (yxx) -0.00000004 (yxx) Max drift of fc2: -0.00000000 (xx) -0.00000000 (xx) --------------------------- Calculation settings --------------------------- Non-analytical term correction (NAC): True NAC unit conversion factor: 14.39965 BZ integration: Tetrahedron-method Temperature: 0.0 10.0 20.0 30.0 40.0 ... 1000.0 Cutoff frequency: 0.01 Frequency conversion factor to THz: 15.63330 Length for sampling mesh generation: 50.00 Generating grid system ... [ 10 10 5 ] fc3-r2q-transformation over three atoms: True --------------------------- Phonon calculations ---------------------------- Use NAC by Gonze et al. (no real space sum in current implementation) PRB 50, 13035(R) (1994), PRB 55, 10355 (1997) G-cutoff distance: 0.62, Number of G-points: 313, Lambda: 0.09 Running harmonic phonon calculations... -------------------- Lattice thermal conductivity (RTA) -------------------- ======================= Grid point 0 (1/42) ======================= q-point: ( 0.00 0.00 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 5.87e-04 5.87e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 Number of triplets: 42 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| -0.000 ( 0.000 0.000 0.000) 0.000 -0.000 ( 0.000 0.000 0.000) 0.000 0.000 ( 0.000 0.000 0.000) 0.000 1.261 ( 0.000 -0.000 -0.000) 0.000 1.261 ( 0.000 -0.000 -0.000) 0.000 1.779 ( 0.000 0.000 0.000) 0.000 1.779 ( 0.000 0.000 0.000) 0.000 1.892 ( 0.000 0.000 0.000) 0.000 2.146 ( 0.000 0.000 -0.000) 0.000 2.175 ( 0.000 0.000 0.000) 0.000 2.175 ( 0.000 -0.000 -0.000) 0.000 2.330 ( 0.000 0.000 -0.000) 0.000 2.422 ( 0.000 -0.000 0.000) 0.000 2.422 ( -0.000 0.000 0.000) 0.000 2.521 ( 0.000 0.000 -0.000) 0.000 2.521 ( -0.000 -0.000 0.000) 0.000 2.546 ( 0.000 0.000 -0.000) 0.000 2.608 ( 0.000 -0.000 -0.000) 0.000 2.718 ( 0.000 0.000 -0.000) 0.000 2.755 ( 0.000 -0.000 0.000) 0.000 3.008 ( 0.000 0.000 -0.000) 0.000 3.008 ( 0.000 0.000 0.000) 0.000 3.032 ( 0.000 -0.000 -0.000) 0.000 3.032 ( 0.000 0.000 -0.000) 0.000 5.903 ( -0.000 -0.000 0.000) 0.000 5.903 ( 0.000 -0.000 0.000) 0.000 6.047 ( 0.000 0.000 0.000) 0.000 6.047 ( -0.000 -0.000 -0.000) 0.000 6.254 ( 0.000 -0.000 -0.000) 0.000 6.321 ( 0.000 -0.000 0.000) 0.000 8.896 ( 0.000 -0.000 -0.000) 0.000 9.034 ( 0.000 0.000 0.000) 0.000 9.154 ( -0.000 0.000 0.000) 0.000 9.154 ( 0.000 0.000 0.000) 0.000 9.191 ( 0.000 -0.000 0.000) 0.000 9.191 ( 0.000 0.000 -0.000) 0.000 9.641 ( 0.000 -0.000 0.000) 0.000 9.698 ( -0.000 0.000 0.000) 0.000 9.698 ( 0.000 -0.000 -0.000) 0.000 9.734 ( 0.000 -0.000 0.000) 0.000 9.734 ( -0.000 0.000 0.000) 0.000 10.386 ( -0.000 0.000 0.000) 0.000 13.427 ( 0.000 0.000 0.000) 0.000 13.427 ( 0.000 0.000 -0.000) 0.000 13.629 ( 0.000 -0.000 0.000) 0.000 13.629 ( 0.000 -0.000 0.000) 0.000 16.719 ( -0.000 0.000 0.000) 0.000 16.719 ( 0.000 0.000 0.000) 0.000 16.725 ( -0.000 0.000 0.000) 0.000 16.892 ( -0.000 0.000 0.000) 0.000 16.892 ( 0.000 -0.000 -0.000) 0.000 17.232 ( 0.000 -0.000 -0.000) 0.000 17.239 ( 0.000 -0.000 -0.000) 0.000 17.891 ( 0.000 0.000 0.000) 0.000 ======================= Grid point 1 (2/42) ======================= q-point: ( 0.10 0.00 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 5.87e-04 5.87e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 Number of triplets: 90 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.319 ( 14.176 8.185 0.000) 16.369 0.328 ( 14.464 8.351 0.000) 16.702 0.647 ( 28.315 16.348 0.000) 32.696 1.296 ( 3.055 1.764 0.000) 3.527 1.361 ( 8.022 4.632 0.000) 9.264 1.784 ( 0.450 0.260 0.000) 0.519 1.791 ( 1.013 0.585 0.000) 1.169 1.876 ( -1.350 -0.779 0.000) 1.559 2.118 ( -1.880 -1.085 0.000) 2.171 2.176 ( -0.024 -0.014 0.000) 0.028 2.302 ( 3.043 1.757 0.000) 3.513 2.347 ( 1.102 0.636 0.000) 1.273 2.417 ( -0.642 -0.371 0.000) 0.741 2.439 ( 0.332 0.192 0.000) 0.384 2.500 ( -1.096 -0.633 0.000) 1.265 2.513 ( -3.891 -2.247 0.000) 4.493 2.568 ( 1.881 1.086 0.000) 2.172 2.577 ( -2.154 -1.244 0.000) 2.487 2.724 ( -1.280 -0.739 0.000) 1.478 2.740 ( 1.275 0.736 0.000) 1.472 3.013 ( 0.471 0.272 0.000) 0.544 3.048 ( 2.540 1.466 0.000) 2.932 3.050 ( 1.268 0.732 0.000) 1.464 4.007 ( -3.875 -2.237 0.000) 4.475 5.897 ( -0.539 -0.311 0.000) 0.623 5.918 ( 0.775 0.448 0.000) 0.895 6.044 ( -0.260 -0.150 0.000) 0.300 6.053 ( 0.485 0.280 0.000) 0.560 6.271 ( 1.443 0.833 0.000) 1.667 6.337 ( 1.360 0.785 0.000) 1.570 8.891 ( -0.436 -0.252 0.000) 0.503 8.978 ( -4.239 -2.448 0.000) 4.895 9.142 ( -0.950 -0.548 0.000) 1.096 9.171 ( 1.501 0.866 0.000) 1.733 9.184 ( -0.639 -0.369 0.000) 0.738 9.214 ( 1.435 0.828 0.000) 1.657 9.642 ( 0.117 0.067 0.000) 0.135 9.703 ( 0.470 0.271 0.000) 0.542 9.744 ( 0.821 0.474 0.000) 0.948 9.816 ( 6.230 3.597 0.000) 7.194 10.366 ( -1.740 -1.005 0.000) 2.009 10.623 ( -0.702 -0.405 0.000) 0.811 13.423 ( -0.342 -0.197 0.000) 0.395 13.484 ( 4.919 2.840 0.000) 5.680 13.629 ( 0.027 0.015 0.000) 0.031 13.668 ( 3.059 1.766 0.000) 3.532 16.709 ( -1.313 -0.758 0.000) 1.516 16.720 ( 0.030 0.017 0.000) 0.034 16.894 ( 0.225 0.130 0.000) 0.260 16.934 ( 3.665 2.116 0.000) 4.233 17.228 ( -0.321 -0.185 0.000) 0.371 17.237 ( -0.138 -0.080 0.000) 0.160 17.803 ( -7.616 -4.397 0.000) 8.795 18.015 ( -0.991 -0.572 0.000) 1.144 ======================= Grid point 2 (3/42) ======================= q-point: ( 0.20 0.00 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 5.87e-04 5.87e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 Number of triplets: 93 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.630 ( 13.546 7.821 0.000) 15.642 0.643 ( 13.573 7.837 0.000) 15.673 1.252 ( 25.202 14.551 0.000) 29.101 1.387 ( 4.723 2.727 0.000) 5.454 1.554 ( 7.770 4.486 0.000) 8.972 1.797 ( 0.589 0.340 0.000) 0.681 1.821 ( 1.524 0.880 0.000) 1.760 1.834 ( -2.420 -1.397 0.000) 2.794 2.106 ( 1.899 1.096 0.000) 2.192 2.167 ( -1.007 -0.582 0.000) 1.163 2.345 ( -1.613 -0.931 0.000) 1.862 2.364 ( -3.757 -2.169 0.000) 4.338 2.389 ( -0.691 -0.399 0.000) 0.798 2.390 ( -1.556 -0.898 0.000) 1.796 2.411 ( -2.842 -1.641 0.000) 3.282 2.518 ( 2.992 1.727 0.000) 3.455 2.570 ( 1.547 0.893 0.000) 1.786 2.630 ( 3.539 2.043 0.000) 4.087 2.718 ( 0.965 0.557 0.000) 1.115 2.780 ( 2.224 1.284 0.000) 2.568 3.027 ( 0.707 0.408 0.000) 0.816 3.078 ( 1.048 0.605 0.000) 1.210 3.085 ( 0.349 0.201 0.000) 0.403 3.882 ( -7.156 -4.131 0.000) 8.263 5.880 ( -0.965 -0.557 0.000) 1.114 5.942 ( 1.300 0.750 0.000) 1.501 6.037 ( -0.347 -0.201 0.000) 0.401 6.066 ( 0.565 0.326 0.000) 0.652 6.315 ( 2.421 1.398 0.000) 2.795 6.377 ( 2.150 1.242 0.000) 2.483 8.877 ( -0.765 -0.442 0.000) 0.884 8.882 ( -3.729 -2.153 0.000) 4.306 9.116 ( -1.308 -0.755 0.000) 1.511 9.164 ( -1.110 -0.641 0.000) 1.282 9.216 ( 2.332 1.346 0.000) 2.692 9.261 ( 2.628 1.517 0.000) 3.035 9.648 ( 0.509 0.294 0.000) 0.587 9.718 ( 0.790 0.456 0.000) 0.912 9.767 ( 1.168 0.674 0.000) 1.349 9.961 ( 5.691 3.285 0.000) 6.571 10.318 ( -2.075 -1.198 0.000) 2.396 10.602 ( -1.165 -0.672 0.000) 1.345 13.413 ( -0.541 -0.313 0.000) 0.625 13.628 ( 7.311 4.221 0.000) 8.442 13.629 ( 0.013 0.008 0.000) 0.015 13.768 ( 5.727 3.307 0.000) 6.613 16.670 ( -2.009 -1.160 0.000) 2.320 16.721 ( 0.035 0.020 0.000) 0.041 16.901 ( 0.363 0.210 0.000) 0.419 17.044 ( 5.796 3.346 0.000) 6.693 17.217 ( -0.820 -0.473 0.000) 0.946 17.233 ( -0.203 -0.117 0.000) 0.234 17.573 ( -12.189 -7.037 0.000) 14.074 17.983 ( -1.817 -1.049 0.000) 2.098 ======================= Grid point 3 (4/42) ======================= q-point: ( 0.30 0.00 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 5.87e-04 5.87e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 Number of triplets: 90 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.921 ( 12.343 7.126 0.000) 14.253 0.929 ( 11.875 6.856 0.000) 13.712 1.493 ( 4.437 2.562 0.000) 5.123 1.633 ( 4.403 2.542 0.000) 5.085 1.746 ( 5.912 3.413 0.000) 6.826 1.768 ( -2.908 -1.679 0.000) 3.358 1.847 ( 0.462 0.267 0.000) 0.533 1.865 ( 13.405 7.740 0.000) 15.479 2.125 ( -2.472 -1.427 0.000) 2.854 2.153 ( -3.164 -1.827 0.000) 3.654 2.227 ( -6.204 -3.582 0.000) 7.164 2.309 ( -1.025 -0.592 0.000) 1.183 2.330 ( 4.058 2.343 0.000) 4.686 2.353 ( -1.728 -0.998 0.000) 1.995 2.486 ( 3.967 2.290 0.000) 4.581 2.604 ( 0.948 0.547 0.000) 1.094 2.606 ( 4.245 2.451 0.000) 4.902 2.719 ( 4.179 2.413 0.000) 4.825 2.753 ( 1.648 0.951 0.000) 1.903 2.848 ( 4.016 2.318 0.000) 4.637 3.040 ( 0.332 0.192 0.000) 0.383 3.057 ( -2.739 -1.582 0.000) 3.163 3.091 ( 0.117 0.068 0.000) 0.135 3.694 ( -9.477 -5.471 0.000) 10.943 5.857 ( -1.053 -0.608 0.000) 1.216 5.972 ( 1.325 0.765 0.000) 1.529 6.030 ( -0.292 -0.168 0.000) 0.337 6.076 ( 0.349 0.202 0.000) 0.403 6.373 ( 2.542 1.468 0.000) 2.935 6.426 ( 2.081 1.201 0.000) 2.402 8.821 ( -1.704 -0.984 0.000) 1.968 8.858 ( -0.931 -0.538 0.000) 1.075 9.088 ( -1.056 -0.610 0.000) 1.219 9.137 ( -1.212 -0.700 0.000) 1.399 9.268 ( 2.201 1.271 0.000) 2.541 9.324 ( 2.772 1.600 0.000) 3.200 9.669 ( 1.440 0.831 0.000) 1.663 9.736 ( 0.801 0.462 0.000) 0.925 9.793 ( 1.033 0.596 0.000) 1.193 10.029 ( -0.088 -0.051 0.000) 0.102 10.301 ( 0.919 0.531 0.000) 1.062 10.574 ( -1.279 -0.739 0.000) 1.477 13.400 ( -0.531 -0.307 0.000) 0.614 13.629 ( -0.021 -0.012 0.000) 0.024 13.785 ( 6.310 3.643 0.000) 7.286 13.916 ( 7.071 4.083 0.000) 8.165 16.630 ( -1.365 -0.788 0.000) 1.576 16.721 ( 0.021 0.012 0.000) 0.024 16.909 ( 0.361 0.208 0.000) 0.416 17.148 ( -2.681 -1.548 0.000) 3.096 17.195 ( 2.714 1.567 0.000) 3.134 17.229 ( 0.043 0.025 0.000) 0.049 17.316 ( -8.200 -4.734 0.000) 9.468 17.935 ( -2.359 -1.362 0.000) 2.724 ======================= Grid point 4 (5/42) ======================= q-point: ( 0.40 0.00 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 5.87e-04 5.87e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 Number of triplets: 93 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.162 ( 8.445 4.876 0.000) 9.752 1.173 ( 9.759 5.634 0.000) 11.269 1.571 ( 2.254 1.301 0.000) 2.603 1.627 ( -3.651 -2.108 0.000) 4.215 1.752 ( 1.599 0.923 0.000) 1.846 1.783 ( 1.358 0.784 0.000) 1.568 1.826 ( -2.198 -1.269 0.000) 2.538 2.013 ( -6.441 -3.719 0.000) 7.437 2.079 ( -5.024 -2.901 0.000) 5.801 2.086 ( -0.611 -0.353 0.000) 0.706 2.256 ( 14.648 8.457 0.000) 16.914 2.296 ( -0.389 -0.225 0.000) 0.449 2.319 ( -1.113 -0.642 0.000) 1.285 2.496 ( 6.978 4.029 0.000) 8.057 2.570 ( 3.529 2.037 0.000) 4.075 2.604 ( -0.954 -0.551 0.000) 1.102 2.686 ( 2.584 1.492 0.000) 2.984 2.778 ( 0.584 0.337 0.000) 0.675 2.809 ( 3.590 2.073 0.000) 4.145 2.912 ( -2.259 -1.305 0.000) 2.609 3.020 ( 3.616 2.088 0.000) 4.176 3.037 ( -0.635 -0.367 0.000) 0.734 3.087 ( -0.235 -0.136 0.000) 0.271 3.468 ( -10.362 -5.982 0.000) 11.965 5.836 ( -0.687 -0.397 0.000) 0.793 5.997 ( 0.807 0.466 0.000) 0.932 6.024 ( -0.163 -0.094 0.000) 0.189 6.081 ( 0.144 0.083 0.000) 0.166 6.422 ( 1.667 0.963 0.000) 1.925 6.464 ( 1.217 0.703 0.000) 1.405 8.802 ( -0.196 -0.113 0.000) 0.227 8.837 ( -0.858 -0.495 0.000) 0.991 9.071 ( -0.494 -0.285 0.000) 0.570 9.113 ( -0.845 -0.488 0.000) 0.976 9.309 ( 1.301 0.751 0.000) 1.502 9.375 ( 1.646 0.950 0.000) 1.901 9.714 ( 2.419 1.397 0.000) 2.793 9.751 ( 0.499 0.288 0.000) 0.576 9.811 ( 0.586 0.338 0.000) 0.677 9.980 ( -3.276 -1.891 0.000) 3.783 10.341 ( 1.926 1.112 0.000) 2.224 10.548 ( -0.952 -0.549 0.000) 1.099 13.390 ( -0.325 -0.188 0.000) 0.375 13.629 ( -0.028 -0.016 0.000) 0.032 13.899 ( 3.648 2.106 0.000) 4.212 14.057 ( 4.911 2.835 0.000) 5.670 16.621 ( 0.792 0.457 0.000) 0.915 16.721 ( 0.006 0.003 0.000) 0.007 16.916 ( 0.221 0.128 0.000) 0.255 16.953 ( -9.495 -5.482 0.000) 10.963 17.223 ( -0.060 -0.035 0.000) 0.070 17.239 ( -0.876 -0.506 0.000) 1.012 17.305 ( 3.882 2.241 0.000) 4.482 17.884 ( -1.971 -1.138 0.000) 2.276 ======================= Grid point 5 (6/42) ======================= q-point: (-0.50 0.00 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 5.87e-04 5.87e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 Number of triplets: 54 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.269 ( 0.000 0.000 0.000) 0.000 1.307 ( 0.000 0.000 0.000) 0.000 1.560 ( 0.000 0.000 0.000) 0.000 1.592 ( 0.000 0.000 0.000) 0.000 1.784 ( 0.000 0.000 0.000) 0.000 1.791 ( 0.000 0.000 0.000) 0.000 1.808 ( 0.000 0.000 0.000) 0.000 1.929 ( 0.000 0.000 0.000) 0.000 2.003 ( 0.000 0.000 0.000) 0.000 2.084 ( 0.000 0.000 0.000) 0.000 2.289 ( 0.000 0.000 0.000) 0.000 2.308 ( 0.000 0.000 0.000) 0.000 2.471 ( 0.000 0.000 0.000) 0.000 2.553 ( 0.000 0.000 0.000) 0.000 2.585 ( -0.000 -0.000 0.000) 0.000 2.629 ( 0.000 0.000 0.000) 0.000 2.715 ( 0.000 0.000 0.000) 0.000 2.791 ( 0.000 0.000 0.000) 0.000 2.831 ( 0.000 0.000 0.000) 0.000 2.856 ( 0.000 0.000 0.000) 0.000 3.024 ( 0.000 0.000 0.000) 0.000 3.085 ( 0.000 0.000 0.000) 0.000 3.138 ( 0.000 0.000 0.000) 0.000 3.291 ( 0.000 0.000 0.000) 0.000 5.828 ( 0.000 0.000 0.000) 0.000 6.006 ( 0.000 0.000 0.000) 0.000 6.022 ( 0.000 0.000 0.000) 0.000 6.083 ( 0.000 0.000 0.000) 0.000 6.441 ( 0.000 0.000 0.000) 0.000 6.478 ( 0.000 0.000 0.000) 0.000 8.803 ( 0.000 0.000 0.000) 0.000 8.825 ( 0.000 0.000 0.000) 0.000 9.066 ( 0.000 0.000 0.000) 0.000 9.103 ( 0.000 0.000 0.000) 0.000 9.324 ( 0.000 0.000 0.000) 0.000 9.394 ( 0.000 0.000 0.000) 0.000 9.752 ( 0.000 0.000 0.000) 0.000 9.757 ( 0.000 0.000 0.000) 0.000 9.818 ( 0.000 0.000 0.000) 0.000 9.930 ( 0.000 0.000 0.000) 0.000 10.365 ( 0.000 0.000 0.000) 0.000 10.536 ( 0.000 0.000 0.000) 0.000 13.386 ( 0.000 0.000 0.000) 0.000 13.628 ( 0.000 0.000 0.000) 0.000 13.941 ( 0.000 0.000 0.000) 0.000 14.114 ( 0.000 0.000 0.000) 0.000 16.646 ( 0.000 0.000 0.000) 0.000 16.722 ( 0.000 0.000 0.000) 0.000 16.824 ( 0.000 0.000 0.000) 0.000 16.919 ( 0.000 0.000 0.000) 0.000 17.223 ( 0.000 0.000 0.000) 0.000 17.230 ( 0.000 0.000 0.000) 0.000 17.352 ( 0.000 0.000 0.000) 0.000 17.860 ( 0.000 0.000 0.000) 0.000 ======================= Grid point 12 (7/42) ======================= q-point: ( 0.10 0.10 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 5.87e-04 5.87e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 Number of triplets: 90 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.547 ( 7.897 13.679 0.000) 15.795 0.575 ( 8.604 14.903 0.000) 17.209 1.085 ( 14.521 25.152 0.000) 29.043 1.381 ( 3.801 6.583 0.000) 7.601 1.490 ( 4.393 7.610 0.000) 8.787 1.784 ( -0.049 -0.085 0.000) 0.098 1.816 ( 0.801 1.387 0.000) 1.602 1.852 ( -0.670 -1.161 0.000) 1.340 2.093 ( -0.178 -0.309 0.000) 0.356 2.190 ( 0.423 0.732 0.000) 0.845 2.335 ( -1.048 -1.815 0.000) 2.096 2.361 ( 1.500 2.598 0.000) 3.000 2.402 ( -2.676 -4.636 0.000) 5.353 2.419 ( 0.160 0.278 0.000) 0.321 2.448 ( -1.806 -3.128 0.000) 3.612 2.487 ( 0.121 0.210 0.000) 0.243 2.536 ( -0.848 -1.469 0.000) 1.696 2.619 ( 2.059 3.567 0.000) 4.118 2.728 ( 0.774 1.340 0.000) 1.548 2.761 ( 0.933 1.616 0.000) 1.866 3.033 ( 0.413 0.716 0.000) 0.827 3.042 ( 0.550 0.952 0.000) 1.100 3.105 ( 1.162 2.013 0.000) 2.325 3.920 ( -3.809 -6.598 0.000) 7.619 5.889 ( -0.332 -0.574 0.000) 0.663 5.930 ( 0.439 0.760 0.000) 0.877 6.043 ( 0.038 0.066 0.000) 0.077 6.059 ( 0.181 0.314 0.000) 0.362 6.301 ( 1.293 2.239 0.000) 2.585 6.365 ( 1.192 2.064 0.000) 2.383 8.882 ( -0.399 -0.692 0.000) 0.799 8.906 ( -2.396 -4.151 0.000) 4.793 9.146 ( -0.215 -0.372 0.000) 0.429 9.172 ( 0.249 0.432 0.000) 0.499 9.183 ( -0.000 -0.000 0.000) 0.000 9.232 ( 0.748 1.296 0.000) 1.496 9.645 ( 0.175 0.304 0.000) 0.351 9.728 ( 0.975 1.690 0.000) 1.951 9.760 ( 0.945 1.637 0.000) 1.890 9.920 ( 3.462 5.997 0.000) 6.925 10.335 ( -1.131 -1.960 0.000) 2.263 10.605 ( -0.818 -1.416 0.000) 1.635 13.442 ( 0.545 0.945 0.000) 1.091 13.542 ( 2.025 3.508 0.000) 4.051 13.654 ( 1.738 3.010 0.000) 3.476 13.724 ( 2.306 3.994 0.000) 4.612 16.682 ( -1.143 -1.980 0.000) 2.286 16.727 ( 0.354 0.612 0.000) 0.707 16.897 ( 0.336 0.582 0.000) 0.673 17.011 ( 2.962 5.131 0.000) 5.924 17.221 ( -0.355 -0.615 0.000) 0.710 17.234 ( -0.120 -0.208 0.000) 0.241 17.648 ( -6.426 -11.129 0.000) 12.851 17.986 ( -1.275 -2.208 0.000) 2.550 ======================= Grid point 13 (8/42) ======================= q-point: ( 0.20 0.10 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 5.87e-04 5.87e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 Number of triplets: 150 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.818 ( 9.724 10.958 0.000) 14.651 0.864 ( 8.795 13.834 0.000) 16.393 1.467 ( 6.573 8.028 0.000) 10.376 1.580 ( 6.049 10.416 0.000) 12.045 1.642 ( 10.163 7.767 0.000) 12.791 1.774 ( -0.126 -2.163 0.000) 2.166 1.803 ( -0.876 -0.586 0.000) 1.054 1.878 ( 1.384 4.711 0.000) 4.910 2.129 ( 2.494 0.074 0.000) 2.495 2.182 ( -3.415 1.401 0.000) 3.691 2.252 ( -2.382 -5.631 0.000) 6.114 2.297 ( -1.407 -4.190 0.000) 4.420 2.356 ( -4.424 -0.898 0.000) 4.514 2.401 ( -1.025 -0.415 0.000) 1.105 2.445 ( 1.646 3.182 0.000) 3.582 2.530 ( 3.346 -0.023 0.000) 3.346 2.561 ( 4.567 0.057 0.000) 4.567 2.693 ( 2.284 3.500 0.000) 4.180 2.769 ( 0.460 4.095 0.000) 4.121 2.808 ( 3.120 1.679 0.000) 3.543 3.041 ( 0.173 0.152 0.000) 0.230 3.062 ( 0.194 0.301 0.000) 0.358 3.118 ( -1.190 0.979 0.000) 1.541 3.758 ( -6.515 -8.443 0.000) 10.665 5.874 ( -1.060 -0.060 0.000) 1.062 5.948 ( 1.307 -0.164 0.000) 1.317 6.044 ( -0.625 0.902 0.000) 1.098 6.066 ( 0.711 -0.285 0.000) 0.766 6.353 ( 1.988 2.358 0.000) 3.084 6.411 ( 1.652 2.098 0.000) 2.670 8.838 ( -1.828 -2.090 0.000) 2.777 8.865 ( -0.674 -0.778 0.000) 1.029 9.120 ( -2.396 0.843 0.000) 2.540 9.160 ( -1.591 0.102 0.000) 1.595 9.214 ( 3.471 -1.121 0.000) 3.648 9.268 ( 2.929 -0.572 0.000) 2.984 9.656 ( 0.700 0.567 0.000) 0.901 9.760 ( 0.112 3.285 0.000) 3.287 9.803 ( 0.840 3.321 0.000) 3.426 10.012 ( 2.289 1.444 0.000) 2.707 10.305 ( -0.713 0.016 0.000) 0.714 10.572 ( -0.819 -2.389 0.000) 2.526 13.445 ( -2.282 3.175 0.000) 3.910 13.603 ( 3.235 -0.851 0.000) 3.345 13.745 ( 2.872 6.157 0.000) 6.794 13.828 ( 6.280 2.588 0.000) 6.792 16.641 ( -1.319 -1.694 0.000) 2.147 16.740 ( -0.310 1.827 0.000) 1.853 16.916 ( 0.515 1.693 0.000) 1.770 17.120 ( 4.302 3.900 0.000) 5.807 17.198 ( -1.543 -1.766 0.000) 2.345 17.230 ( -0.133 -0.216 0.000) 0.254 17.404 ( -9.110 -9.528 0.000) 13.183 17.934 ( -1.348 -3.903 0.000) 4.129 ======================= Grid point 14 (9/42) ======================= q-point: ( 0.30 0.10 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 5.87e-04 5.87e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 Number of triplets: 150 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.076 ( 9.348 8.665 0.000) 12.746 1.127 ( 6.806 12.637 0.000) 14.353 1.581 ( 0.063 4.757 0.000) 4.757 1.668 ( 1.273 2.917 0.000) 3.183 1.733 ( -0.459 -1.682 0.000) 1.744 1.755 ( 1.032 -1.366 0.000) 1.712 1.854 ( -0.621 1.752 0.000) 1.859 2.052 ( -4.044 -7.049 0.000) 8.127 2.095 ( 6.093 7.911 0.000) 9.985 2.115 ( 2.035 2.020 0.000) 2.867 2.156 ( -4.183 -1.365 0.000) 4.400 2.309 ( -0.407 0.326 0.000) 0.521 2.355 ( -0.580 1.540 0.000) 1.645 2.400 ( 6.257 2.895 0.000) 6.894 2.507 ( 3.784 -0.454 0.000) 3.811 2.576 ( 2.606 -1.416 0.000) 2.965 2.648 ( 3.494 1.931 0.000) 3.992 2.763 ( 2.677 2.326 0.000) 3.546 2.808 ( 0.202 3.024 0.000) 3.031 2.898 ( 3.993 2.766 0.000) 4.858 3.017 ( -2.346 -1.657 0.000) 2.873 3.059 ( -0.734 1.202 0.000) 1.409 3.102 ( -1.260 0.671 0.000) 1.428 3.547 ( -8.017 -9.408 0.000) 12.360 5.855 ( -1.324 0.450 0.000) 1.398 5.970 ( 1.790 -0.719 0.000) 1.929 6.036 ( -0.912 0.233 0.000) 0.942 6.078 ( 0.584 0.258 0.000) 0.639 6.407 ( 1.756 1.999 0.000) 2.661 6.455 ( 1.255 1.603 0.000) 2.036 8.806 ( -0.578 -0.514 0.000) 0.773 8.845 ( -0.775 -0.735 0.000) 1.068 9.092 ( -1.789 0.782 0.000) 1.952 9.133 ( -1.666 0.193 0.000) 1.677 9.259 ( 3.382 -1.888 0.000) 3.873 9.310 ( 3.675 -2.544 0.000) 4.470 9.681 ( 1.536 0.690 0.000) 1.683 9.794 ( -0.337 3.780 0.000) 3.795 9.843 ( -1.053 5.117 0.000) 5.224 10.016 ( -1.645 -0.656 0.000) 1.771 10.318 ( 1.337 0.823 0.000) 1.570 10.536 ( -0.127 -3.214 0.000) 3.217 13.435 ( -2.733 3.708 0.000) 4.607 13.636 ( 0.773 0.928 0.000) 1.207 13.844 ( 3.846 2.030 0.000) 4.349 13.967 ( 7.293 1.082 0.000) 7.373 16.616 ( -0.089 -0.441 0.000) 0.450 16.751 ( -1.064 2.920 0.000) 3.108 16.939 ( -0.778 2.858 0.000) 2.962 17.056 ( -8.878 -6.417 0.000) 10.954 17.221 ( 1.146 0.156 0.000) 1.156 17.234 ( 2.402 -0.153 0.000) 2.407 17.261 ( -0.432 -0.501 0.000) 0.662 17.870 ( -0.694 -5.295 0.000) 5.340 ======================= Grid point 15 (10/42) ======================= q-point: ( 0.40 0.10 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 5.87e-04 5.87e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 Number of triplets: 150 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.279 ( 4.983 5.966 0.000) 7.773 1.318 ( 1.891 9.836 0.000) 10.016 1.552 ( -3.001 -2.183 0.000) 3.711 1.685 ( -3.448 5.446 0.000) 6.446 1.757 ( 2.699 -0.187 0.000) 2.705 1.773 ( 1.468 0.197 0.000) 1.481 1.817 ( -2.684 -1.318 0.000) 2.990 1.949 ( -1.486 -1.287 0.000) 1.966 2.007 ( -3.560 -3.853 0.000) 5.246 2.102 ( -1.045 0.779 0.000) 1.303 2.290 ( 1.278 -0.093 0.000) 1.282 2.318 ( -1.794 1.926 0.000) 2.632 2.428 ( 6.730 6.093 0.000) 9.078 2.524 ( 4.499 -1.307 0.000) 4.685 2.570 ( 1.954 -1.308 0.000) 2.351 2.591 ( 2.588 -0.455 0.000) 2.628 2.690 ( 0.177 -0.026 0.000) 0.179 2.810 ( 0.998 1.073 0.000) 1.465 2.851 ( 0.889 2.497 0.000) 2.650 2.888 ( -4.729 0.293 0.000) 4.738 3.042 ( 3.669 -0.268 0.000) 3.679 3.053 ( -1.247 1.326 0.000) 1.820 3.109 ( 2.433 2.235 0.000) 3.304 3.326 ( -7.010 -8.123 0.000) 10.730 5.842 ( -0.974 0.932 0.000) 1.348 5.992 ( 1.486 -0.566 0.000) 1.590 6.020 ( -0.516 -0.831 0.000) 0.978 6.087 ( -0.020 0.611 0.000) 0.611 6.443 ( 0.499 1.228 0.000) 1.325 6.480 ( 0.292 0.801 0.000) 0.853 8.802 ( 0.116 0.157 0.000) 0.195 8.828 ( -0.503 -0.477 0.000) 0.694 9.077 ( -0.916 0.852 0.000) 1.251 9.113 ( -0.949 0.487 0.000) 1.067 9.286 ( 2.386 -2.652 0.000) 3.567 9.336 ( 3.189 -4.116 0.000) 5.207 9.713 ( 1.297 0.182 0.000) 1.310 9.818 ( 0.124 1.373 0.000) 1.379 9.862 ( -3.411 6.460 0.000) 7.305 9.977 ( -3.175 2.608 0.000) 4.109 10.345 ( 1.516 -0.870 0.000) 1.748 10.511 ( 1.036 -3.270 0.000) 3.430 13.428 ( -2.515 3.944 0.000) 4.678 13.650 ( -0.897 2.238 0.000) 2.411 13.904 ( 2.908 -1.686 0.000) 3.361 14.066 ( 4.292 -1.824 0.000) 4.664 16.633 ( 1.471 0.663 0.000) 1.613 16.763 ( -1.232 4.023 0.000) 4.208 16.850 ( -5.845 -4.340 0.000) 7.280 16.964 ( -2.334 4.432 0.000) 5.009 17.222 ( 0.013 -0.111 0.000) 0.112 17.231 ( -0.171 -0.319 0.000) 0.362 17.316 ( 3.225 -1.230 0.000) 3.452 17.820 ( 1.294 -5.403 0.000) 5.555 ======================= Grid point 23 (11/42) ======================= q-point: ( 0.20 0.20 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 5.87e-04 5.87e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 Number of triplets: 93 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.037 ( 6.568 11.376 0.000) 13.135 1.141 ( 8.088 14.008 0.000) 16.175 1.635 ( 4.594 7.956 0.000) 9.187 1.637 ( 0.466 0.807 0.000) 0.931 1.726 ( -0.491 -0.850 0.000) 0.982 1.738 ( -0.697 -1.207 0.000) 1.394 1.881 ( 2.657 4.602 0.000) 5.314 2.039 ( -4.487 -7.772 0.000) 8.974 2.068 ( 8.599 14.893 0.000) 17.197 2.127 ( -3.250 -5.630 0.000) 6.501 2.207 ( -0.917 -1.589 0.000) 1.835 2.300 ( 0.557 0.965 0.000) 1.114 2.335 ( 1.262 2.185 0.000) 2.523 2.386 ( -0.307 -0.532 0.000) 0.614 2.504 ( -0.527 -0.913 0.000) 1.055 2.512 ( 1.505 2.607 0.000) 3.010 2.622 ( 2.731 4.731 0.000) 5.463 2.753 ( 1.544 2.675 0.000) 3.089 2.825 ( 0.789 1.366 0.000) 1.577 2.871 ( 2.700 4.677 0.000) 5.401 3.031 ( -0.487 -0.843 0.000) 0.973 3.071 ( -0.264 -0.457 0.000) 0.528 3.124 ( 0.083 0.144 0.000) 0.167 3.566 ( -6.403 -11.090 0.000) 12.806 5.875 ( 0.015 0.025 0.000) 0.029 5.944 ( 0.041 0.072 0.000) 0.083 6.049 ( -0.568 -0.984 0.000) 1.136 6.071 ( 0.685 1.187 0.000) 1.370 6.402 ( 1.488 2.577 0.000) 2.976 6.452 ( 1.153 1.998 0.000) 2.307 8.809 ( -0.503 -0.871 0.000) 1.005 8.848 ( -0.534 -0.926 0.000) 1.069 9.130 ( -0.209 -0.363 0.000) 0.419 9.157 ( -0.359 -0.621 0.000) 0.717 9.199 ( 0.078 0.134 0.000) 0.155 9.254 ( -0.311 -0.538 0.000) 0.621 9.673 ( 0.683 1.183 0.000) 1.366 9.815 ( 1.111 1.924 0.000) 2.222 9.894 ( 3.149 5.454 0.000) 6.298 10.018 ( -0.125 -0.217 0.000) 0.250 10.316 ( 0.425 0.736 0.000) 0.850 10.514 ( -1.967 -3.407 0.000) 3.934 13.509 ( 1.503 2.603 0.000) 3.005 13.605 ( 0.877 1.518 0.000) 1.753 13.859 ( 0.996 1.725 0.000) 1.992 13.865 ( 2.844 4.926 0.000) 5.688 16.614 ( -0.436 -0.756 0.000) 0.873 16.781 ( 1.214 2.103 0.000) 2.428 16.969 ( 2.021 3.501 0.000) 4.043 17.101 ( -4.926 -8.532 0.000) 9.852 17.186 ( 1.411 2.444 0.000) 2.823 17.225 ( -0.118 -0.204 0.000) 0.235 17.271 ( -1.623 -2.812 0.000) 3.246 17.841 ( -3.096 -5.363 0.000) 6.193 ======================= Grid point 24 (12/42) ======================= q-point: ( 0.30 0.20 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 5.87e-04 5.87e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 Number of triplets: 150 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.249 ( 6.459 9.086 0.000) 11.148 1.388 ( 4.807 13.492 0.000) 14.323 1.607 ( -4.283 -0.435 0.000) 4.305 1.689 ( 2.428 -3.149 0.000) 3.976 1.733 ( -0.026 0.293 0.000) 0.294 1.792 ( 1.331 4.973 0.000) 5.148 1.876 ( -4.263 -2.122 0.000) 4.762 1.939 ( -0.012 -1.130 0.000) 1.130 2.043 ( -2.513 -0.977 0.000) 2.696 2.124 ( -3.436 -3.934 0.000) 5.223 2.296 ( 0.482 4.972 0.000) 4.995 2.348 ( 3.867 4.190 0.000) 5.702 2.387 ( 2.536 2.623 0.000) 3.648 2.430 ( 4.781 0.492 0.000) 4.806 2.493 ( 2.107 -0.724 0.000) 2.228 2.561 ( 1.676 -0.162 0.000) 1.684 2.700 ( 1.127 3.008 0.000) 3.212 2.795 ( 1.251 0.894 0.000) 1.537 2.856 ( 1.365 2.671 0.000) 3.000 2.947 ( 0.831 2.054 0.000) 2.216 3.000 ( -1.337 -0.343 0.000) 1.381 3.060 ( 0.972 -1.077 0.000) 1.451 3.128 ( -1.027 1.904 0.000) 2.164 3.345 ( -6.503 -10.918 0.000) 12.708 5.872 ( -0.981 1.234 0.000) 1.576 5.956 ( 1.604 -0.496 0.000) 1.679 6.022 ( -0.985 -1.508 0.000) 1.802 6.092 ( 0.411 0.977 0.000) 1.060 6.446 ( 1.009 1.968 0.000) 2.212 6.482 ( 0.539 1.119 0.000) 1.242 8.802 ( 0.058 0.107 0.000) 0.122 8.831 ( -0.543 -0.721 0.000) 0.903 9.112 ( -1.769 1.172 0.000) 2.122 9.140 ( -1.300 0.462 0.000) 1.380 9.214 ( 2.462 -2.276 0.000) 3.353 9.250 ( 1.833 -3.237 0.000) 3.720 9.702 ( 1.143 1.443 0.000) 1.841 9.825 ( -0.577 -0.656 0.000) 0.874 9.981 ( -1.575 7.726 0.000) 7.885 10.036 ( 1.234 3.362 0.000) 3.582 10.320 ( -0.090 -0.674 0.000) 0.680 10.451 ( 0.066 -5.387 0.000) 5.387 13.533 ( -3.159 6.001 0.000) 6.781 13.663 ( 3.176 1.652 0.000) 3.580 13.856 ( -0.584 -1.059 0.000) 1.210 13.962 ( 5.055 -1.177 0.000) 5.191 16.619 ( 0.964 0.884 0.000) 1.308 16.803 ( -0.920 0.243 0.000) 0.952 16.931 ( -6.055 -2.182 0.000) 6.436 17.043 ( 0.418 5.694 0.000) 5.709 17.216 ( 1.118 -0.680 0.000) 1.309 17.223 ( 0.292 -0.298 0.000) 0.417 17.256 ( 0.845 -0.785 0.000) 1.153 17.740 ( -0.807 -7.683 0.000) 7.725 ======================= Grid point 25 (13/42) ======================= q-point: ( 0.40 0.20 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 5.87e-04 5.87e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 Number of triplets: 93 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.383 ( -2.431 4.211 0.000) 4.862 1.518 ( -5.426 9.398 0.000) 10.852 1.531 ( -0.396 0.686 0.000) 0.792 1.708 ( 2.794 -4.839 0.000) 5.587 1.722 ( -0.417 0.722 0.000) 0.833 1.762 ( 0.625 -1.083 0.000) 1.251 1.892 ( -3.529 6.112 0.000) 7.058 1.914 ( 2.177 -3.770 0.000) 4.354 2.014 ( -3.458 5.989 0.000) 6.915 2.076 ( 2.158 -3.738 0.000) 4.316 2.314 ( -1.525 2.642 0.000) 3.051 2.362 ( -1.168 2.023 0.000) 2.336 2.446 ( 1.202 -2.082 0.000) 2.404 2.503 ( 1.383 -2.396 0.000) 2.767 2.535 ( 1.413 -2.448 0.000) 2.827 2.563 ( 0.932 -1.614 0.000) 1.864 2.719 ( -1.649 2.856 0.000) 3.298 2.806 ( 0.272 -0.471 0.000) 0.544 2.907 ( -1.355 2.347 0.000) 2.710 2.923 ( -1.642 2.843 0.000) 3.283 3.012 ( 1.237 -2.142 0.000) 2.474 3.095 ( -1.086 1.880 0.000) 2.171 3.119 ( 1.192 -2.065 0.000) 2.385 3.196 ( 2.051 -3.552 0.000) 4.102 5.869 ( -1.023 1.772 0.000) 2.047 5.978 ( 0.646 -1.119 0.000) 1.292 5.996 ( 0.636 -1.101 0.000) 1.271 6.101 ( -0.345 0.598 0.000) 0.691 6.466 ( -0.611 1.059 0.000) 1.223 6.492 ( -0.202 0.350 0.000) 0.405 8.806 ( -0.098 0.169 0.000) 0.195 8.820 ( 0.133 -0.231 0.000) 0.266 9.102 ( -0.988 1.711 0.000) 1.976 9.130 ( -0.712 1.233 0.000) 1.424 9.225 ( 1.852 -3.208 0.000) 3.705 9.250 ( 2.442 -4.230 0.000) 4.885 9.725 ( -0.481 0.833 0.000) 0.961 9.807 ( 0.779 -1.350 0.000) 1.559 10.000 ( -3.806 6.593 0.000) 7.613 10.078 ( -3.770 6.530 0.000) 7.540 10.310 ( 1.362 -2.360 0.000) 2.725 10.425 ( 3.099 -5.367 0.000) 6.197 13.534 ( -3.831 6.635 0.000) 7.661 13.706 ( -1.687 2.922 0.000) 3.374 13.838 ( 2.622 -4.542 0.000) 5.244 14.000 ( 2.468 -4.275 0.000) 4.937 16.646 ( -0.354 0.613 0.000) 0.708 16.765 ( 1.536 -2.661 0.000) 3.072 16.884 ( -3.504 6.069 0.000) 7.008 17.078 ( -3.774 6.537 0.000) 7.548 17.219 ( 0.156 -0.271 0.000) 0.313 17.227 ( 0.052 -0.091 0.000) 0.105 17.263 ( 2.074 -3.593 0.000) 4.149 17.691 ( 4.113 -7.124 0.000) 8.226 ======================= Grid point 35 (14/42) ======================= q-point: ( 0.30 0.30 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 5.87e-04 5.87e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 Number of triplets: 90 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.422 ( 4.799 8.312 0.000) 9.598 1.579 ( -1.883 -3.262 0.000) 3.767 1.615 ( -1.278 -2.214 0.000) 2.557 1.616 ( 4.024 6.970 0.000) 8.048 1.737 ( 0.218 0.377 0.000) 0.436 1.806 ( -1.513 -2.621 0.000) 3.026 1.824 ( 0.325 0.563 0.000) 0.651 1.962 ( 0.405 0.701 0.000) 0.810 2.008 ( -3.516 -6.090 0.000) 7.032 2.117 ( 3.020 5.231 0.000) 6.040 2.357 ( 1.154 1.999 0.000) 2.308 2.373 ( 0.100 0.174 0.000) 0.201 2.427 ( -0.283 -0.490 0.000) 0.566 2.462 ( 0.840 1.455 0.000) 1.680 2.476 ( -0.329 -0.570 0.000) 0.658 2.558 ( -0.023 -0.039 0.000) 0.046 2.757 ( 1.535 2.659 0.000) 3.070 2.800 ( -0.276 -0.479 0.000) 0.553 2.928 ( 2.463 4.267 0.000) 4.927 2.972 ( 0.112 0.195 0.000) 0.225 2.986 ( -0.554 -0.959 0.000) 1.107 3.050 ( 0.619 1.073 0.000) 1.239 3.148 ( -4.867 -8.429 0.000) 9.733 3.158 ( 0.424 0.734 0.000) 0.848 5.894 ( 0.435 0.754 0.000) 0.871 5.957 ( 0.424 0.735 0.000) 0.848 5.988 ( -1.056 -1.830 0.000) 2.113 6.107 ( 0.248 0.430 0.000) 0.496 6.479 ( 0.689 1.194 0.000) 1.378 6.494 ( 0.012 0.021 0.000) 0.025 8.808 ( 0.223 0.386 0.000) 0.446 8.819 ( -0.311 -0.538 0.000) 0.622 9.132 ( 0.371 0.642 0.000) 0.741 9.150 ( 0.345 0.598 0.000) 0.690 9.183 ( -0.478 -0.828 0.000) 0.956 9.197 ( -1.125 -1.949 0.000) 2.250 9.736 ( 1.142 1.978 0.000) 2.284 9.790 ( -1.294 -2.241 0.000) 2.587 10.080 ( 1.480 2.564 0.000) 2.961 10.157 ( 4.232 7.330 0.000) 8.464 10.296 ( -1.050 -1.819 0.000) 2.101 10.336 ( -3.263 -5.653 0.000) 6.527 13.647 ( 2.510 4.347 0.000) 5.020 13.700 ( 1.720 2.979 0.000) 3.440 13.795 ( -2.852 -4.939 0.000) 5.703 13.943 ( -0.283 -0.490 0.000) 0.566 16.653 ( 1.453 2.517 0.000) 2.906 16.737 ( -2.533 -4.388 0.000) 5.067 16.962 ( 1.386 2.400 0.000) 2.772 17.159 ( 2.661 4.608 0.000) 5.321 17.198 ( -0.474 -0.821 0.000) 0.948 17.222 ( 0.112 0.193 0.000) 0.223 17.236 ( -0.572 -0.991 0.000) 1.145 17.602 ( -3.006 -5.207 0.000) 6.013 ======================= Grid point 109 (15/42) ======================= q-point: ( 0.00 0.00 0.20) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 5.87e-04 5.87e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 Number of triplets: 42 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.330 ( 0.000 0.000 15.739) 15.739 0.330 ( 0.000 0.000 15.739) 15.739 0.600 ( -0.000 0.000 28.742) 28.742 1.156 ( -0.000 0.000 -8.995) 8.995 1.156 ( 0.000 0.000 -8.995) 8.995 1.852 ( 0.000 0.000 5.895) 5.895 1.852 ( -0.000 -0.000 5.895) 5.895 2.093 ( 0.000 0.000 -8.338) 8.338 2.148 ( 0.000 -0.000 0.497) 0.497 2.154 ( 0.000 0.000 -2.072) 2.072 2.154 ( 0.000 0.000 -2.072) 2.072 2.304 ( -0.000 -0.000 -13.878) 13.878 2.351 ( -0.000 -0.000 1.942) 1.942 2.434 ( -0.000 -0.000 1.043) 1.043 2.434 ( 0.000 -0.000 1.043) 1.043 2.514 ( -0.000 0.000 -0.719) 0.719 2.514 ( -0.000 0.000 -0.719) 0.719 2.525 ( 0.000 -0.000 -1.917) 1.917 3.008 ( 0.000 0.000 0.053) 0.053 3.008 ( 0.000 -0.000 0.053) 0.053 3.028 ( -0.000 0.000 -0.405) 0.405 3.028 ( 0.000 -0.000 -0.405) 0.405 3.034 ( 0.000 -0.000 14.742) 14.742 3.613 ( 0.000 -0.000 -3.713) 3.713 5.917 ( 0.000 -0.000 1.292) 1.292 5.917 ( 0.000 -0.000 1.292) 1.292 6.034 ( 0.000 -0.000 -1.281) 1.281 6.034 ( 0.000 0.000 -1.281) 1.281 6.261 ( -0.000 0.000 0.632) 0.632 6.315 ( 0.000 0.000 -0.560) 0.560 8.969 ( -0.000 -0.000 0.598) 0.598 9.027 ( -0.000 0.000 -0.672) 0.672 9.157 ( 0.000 -0.000 0.317) 0.317 9.157 ( 0.000 0.000 0.317) 0.317 9.187 ( -0.000 0.000 -0.348) 0.348 9.187 ( 0.000 0.000 -0.348) 0.348 9.701 ( 0.000 0.000 0.341) 0.341 9.701 ( 0.000 -0.000 0.341) 0.341 9.731 ( 0.000 -0.000 -0.318) 0.318 9.731 ( 0.000 0.000 -0.318) 0.318 10.392 ( 0.000 0.000 0.521) 0.521 10.441 ( 0.000 0.000 -0.558) 0.558 13.445 ( 0.000 0.000 1.756) 1.756 13.445 ( 0.000 0.000 1.756) 1.756 13.609 ( 0.000 0.000 -1.860) 1.860 13.609 ( -0.000 -0.000 -1.860) 1.860 16.737 ( 0.000 0.000 1.614) 1.614 16.737 ( 0.000 -0.000 1.614) 1.614 16.876 ( 0.000 -0.000 -1.474) 1.474 16.876 ( 0.000 0.000 -1.474) 1.474 17.233 ( 0.000 0.000 0.073) 0.073 17.236 ( -0.000 -0.000 -0.013) 0.013 17.899 ( 0.000 -0.000 0.784) 0.784 17.977 ( -0.000 -0.000 -0.923) 0.923 ======================= Grid point 110 (16/42) ======================= q-point: ( 0.10 0.00 0.20) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 5.87e-04 5.87e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 Number of triplets: 140 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.455 ( 9.316 5.378 11.786) 15.957 0.463 ( 10.055 5.806 11.034) 16.018 0.873 ( 20.294 11.717 18.423) 29.808 1.196 ( 3.387 1.955 -8.637) 9.481 1.249 ( 7.264 4.194 -9.420) 12.613 1.856 ( 0.553 0.319 5.419) 5.456 1.860 ( 0.724 0.418 5.626) 5.688 1.997 ( -6.195 -3.576 6.272) 9.513 2.080 ( -0.980 -0.566 -5.305) 5.424 2.155 ( -0.031 -0.018 -2.087) 2.087 2.229 ( 3.194 1.844 -4.927) 6.154 2.297 ( -0.308 -0.178 -13.786) 13.791 2.365 ( 0.692 0.399 1.558) 1.751 2.428 ( -0.803 -0.464 0.988) 1.355 2.455 ( 1.211 0.699 0.477) 1.478 2.491 ( -0.674 -0.389 -0.810) 1.123 2.506 ( -1.683 -0.972 -0.549) 2.020 2.555 ( 2.142 1.237 -1.265) 2.778 2.866 ( -5.085 -2.936 6.834) 9.010 2.907 ( -4.445 -2.566 6.165) 8.022 3.014 ( 0.547 0.316 0.165) 0.653 3.044 ( 1.221 0.705 -0.487) 1.492 3.117 ( 3.001 1.733 7.778) 8.515 3.786 ( 4.414 2.548 -13.317) 14.259 5.911 ( -0.510 -0.295 1.322) 1.447 5.927 ( 0.790 0.456 1.075) 1.410 6.030 ( -0.284 -0.164 -1.304) 1.344 6.040 ( 0.502 0.290 -1.268) 1.394 6.277 ( 1.426 0.823 0.616) 1.758 6.331 ( 1.359 0.784 -0.563) 1.667 8.905 ( -2.894 -1.671 0.980) 3.483 8.970 ( -4.195 -2.422 -0.667) 4.890 9.146 ( -0.915 -0.528 0.359) 1.116 9.172 ( 1.404 0.810 0.220) 1.636 9.180 ( -0.664 -0.383 -0.381) 0.856 9.208 ( 1.669 0.964 -0.502) 1.992 9.705 ( -0.013 -0.007 3.403) 3.403 9.707 ( 0.501 0.289 0.379) 0.692 9.740 ( 0.785 0.453 -0.360) 0.975 9.809 ( 5.825 3.363 -0.660) 6.759 10.375 ( -1.366 -0.789 0.901) 1.817 10.523 ( 3.461 1.998 -5.235) 6.586 13.442 ( -0.307 -0.177 1.794) 1.828 13.501 ( 4.880 2.817 1.796) 5.914 13.609 ( -0.010 -0.006 -1.900) 1.900 13.669 ( 4.222 2.437 -1.095) 4.996 16.733 ( -0.918 -0.530 2.089) 2.343 16.737 ( 0.049 0.028 1.634) 1.635 16.878 ( 0.207 0.119 -1.494) 1.513 16.914 ( 3.119 1.801 -1.966) 4.103 17.230 ( -0.242 -0.140 0.134) 0.310 17.236 ( -0.065 -0.038 -0.040) 0.085 17.817 ( -7.056 -4.073 1.262) 8.244 17.956 ( -1.309 -0.755 -3.259) 3.592 ======================= Grid point 111 (17/42) ======================= q-point: ( 0.20 0.00 0.20) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 5.87e-04 5.87e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 Number of triplets: 141 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.695 ( 11.526 6.654 6.655) 14.880 0.717 ( 11.916 6.880 6.754) 15.327 1.297 ( 5.321 3.072 -7.686) 9.840 1.365 ( 20.373 11.763 8.303) 24.948 1.422 ( 8.713 5.031 -8.557) 13.208 1.859 ( -1.657 -0.957 4.149) 4.569 1.881 ( 0.976 0.563 4.857) 4.986 1.906 ( -1.955 -1.128 5.206) 5.674 2.089 ( 3.185 1.839 -1.740) 4.069 2.147 ( -0.897 -0.518 -2.017) 2.267 2.267 ( -1.455 -0.840 -9.375) 9.524 2.302 ( 0.526 0.304 -5.522) 5.555 2.352 ( -1.856 -1.071 0.635) 2.235 2.390 ( -2.040 -1.178 -0.046) 2.356 2.427 ( -1.989 -1.149 0.941) 2.482 2.503 ( 1.599 0.923 -2.362) 2.998 2.526 ( 3.571 2.062 0.912) 4.224 2.622 ( 3.773 2.178 -0.797) 4.429 2.814 ( -0.801 -0.463 5.197) 5.279 2.853 ( -0.040 -0.023 4.666) 4.667 3.030 ( 0.742 0.429 0.302) 0.909 3.072 ( 1.046 0.604 -0.557) 1.330 3.149 ( -0.239 -0.138 6.246) 6.252 3.770 ( -4.481 -2.587 -9.467) 10.788 5.895 ( -0.904 -0.522 1.417) 1.760 5.950 ( 1.255 0.725 0.892) 1.702 6.022 ( -0.404 -0.233 -1.389) 1.465 6.053 ( 0.617 0.356 -1.198) 1.394 6.321 ( 2.383 1.376 0.561) 2.808 6.371 ( 2.165 1.250 -0.548) 2.560 8.863 ( -1.200 -0.693 -0.820) 1.610 8.878 ( -3.514 -2.029 -0.433) 4.081 9.120 ( -1.282 -0.740 0.428) 1.541 9.159 ( -1.122 -0.648 -0.427) 1.364 9.216 ( 2.396 1.383 0.184) 2.773 9.259 ( 2.721 1.571 -0.391) 3.166 9.701 ( -0.166 -0.096 4.234) 4.238 9.722 ( 0.822 0.475 0.452) 1.052 9.763 ( 1.128 0.651 -0.444) 1.376 9.937 ( 4.591 2.651 -2.208) 5.743 10.342 ( -1.175 -0.678 2.191) 2.577 10.560 ( 0.310 0.179 -3.497) 3.516 13.433 ( -0.490 -0.283 1.888) 1.971 13.608 ( -0.042 -0.024 -1.999) 1.999 13.645 ( 7.444 4.298 1.837) 8.790 13.781 ( 5.810 3.354 0.410) 6.721 16.693 ( -2.372 -1.370 2.366) 3.620 16.739 ( 0.068 0.039 1.690) 1.692 16.885 ( 0.333 0.192 -1.547) 1.594 16.994 ( 3.269 1.887 -4.389) 5.789 17.223 ( -0.297 -0.172 0.423) 0.545 17.233 ( -0.191 -0.110 0.010) 0.220 17.614 ( -10.005 -5.777 3.674) 12.123 17.925 ( -1.501 -0.867 -4.746) 5.053 ======================= Grid point 112 (18/42) ======================= q-point: ( 0.30 0.00 0.20) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 5.87e-04 5.87e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 Number of triplets: 140 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.954 ( 11.326 6.539 3.580) 13.560 0.977 ( 10.993 6.347 4.454) 13.452 1.419 ( 5.221 3.014 -6.335) 8.745 1.521 ( 3.457 1.996 -9.520) 10.323 1.784 ( 5.335 3.080 4.108) 7.404 1.797 ( -1.540 -0.889 2.443) 3.021 1.894 ( -0.167 -0.096 3.739) 3.744 1.937 ( 10.884 6.284 4.679) 13.410 2.108 ( -2.366 -1.366 -1.675) 3.204 2.124 ( -3.996 -2.307 -2.123) 5.080 2.217 ( -4.745 -2.740 -1.153) 5.599 2.312 ( -1.213 -0.700 0.297) 1.432 2.318 ( 7.315 4.223 -1.317) 8.548 2.348 ( -1.700 -0.982 -0.411) 2.006 2.455 ( 3.081 1.779 -2.124) 4.143 2.548 ( 2.235 1.290 -4.065) 4.815 2.621 ( 4.357 2.515 1.364) 5.213 2.715 ( 4.284 2.473 -0.463) 4.968 2.817 ( 0.803 0.464 4.529) 4.623 2.886 ( 2.709 1.564 2.743) 4.160 3.043 ( 0.318 0.184 0.319) 0.486 3.086 ( 0.151 0.087 -0.521) 0.549 3.106 ( -3.512 -2.028 4.803) 6.286 3.622 ( -8.227 -4.750 -6.525) 11.524 5.873 ( -0.979 -0.565 1.564) 1.930 5.979 ( 1.269 0.733 0.726) 1.635 6.013 ( -0.362 -0.209 -1.528) 1.584 6.065 ( 0.429 0.248 -1.047) 1.158 6.378 ( 2.487 1.436 0.465) 2.910 6.421 ( 2.116 1.222 -0.493) 2.493 8.820 ( -1.554 -0.897 -0.091) 1.796 8.844 ( -0.727 -0.420 -1.060) 1.352 9.093 ( -1.063 -0.614 0.447) 1.307 9.132 ( -1.190 -0.687 -0.419) 1.436 9.272 ( 2.417 1.396 0.392) 2.819 9.322 ( 2.762 1.595 -0.321) 3.206 9.704 ( 0.528 0.305 3.166) 3.224 9.741 ( 0.819 0.473 0.507) 1.073 9.787 ( 1.007 0.581 -0.514) 1.271 9.985 ( -0.377 -0.218 -3.795) 3.820 10.340 ( 1.035 0.598 3.339) 3.546 10.553 ( -0.644 -0.372 -1.920) 2.059 13.421 ( -0.484 -0.279 1.996) 2.073 13.607 ( -0.071 -0.041 -2.112) 2.113 13.808 ( 6.556 3.785 2.101) 7.857 13.924 ( 6.637 3.832 0.392) 7.674 16.640 ( -2.116 -1.222 1.345) 2.789 16.740 ( 0.054 0.031 1.761) 1.762 16.892 ( 0.329 0.190 -1.614) 1.658 17.006 ( -3.349 -1.934 -8.526) 9.362 17.222 ( 0.160 0.092 0.332) 0.379 17.230 ( 0.010 0.006 -0.024) 0.027 17.434 ( -4.545 -2.624 8.549) 10.031 17.888 ( -1.813 -1.047 -4.343) 4.822 ======================= Grid point 113 (19/42) ======================= q-point: ( 0.40 0.00 0.20) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 5.87e-04 5.87e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 Number of triplets: 141 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.188 ( 9.130 5.271 1.754) 10.687 1.194 ( 7.880 4.549 2.999) 9.581 1.514 ( 2.981 1.721 -4.809) 5.914 1.564 ( -0.083 -0.048 -6.209) 6.210 1.740 ( -0.798 -0.461 0.409) 1.009 1.808 ( -0.277 -0.160 1.093) 1.139 1.863 ( -2.340 -1.351 3.024) 4.055 1.992 ( -5.091 -2.939 -1.062) 5.974 2.064 ( -1.192 -0.688 -2.083) 2.497 2.088 ( -5.139 -2.967 0.141) 5.936 2.284 ( 12.483 7.207 2.392) 14.611 2.297 ( -0.346 -0.200 0.131) 0.420 2.318 ( -0.867 -0.501 -0.096) 1.006 2.488 ( 5.151 2.974 -0.120) 5.949 2.538 ( 4.243 2.450 -2.641) 5.566 2.604 ( 3.340 1.928 -0.298) 3.868 2.703 ( 2.711 1.565 1.566) 3.500 2.804 ( 3.444 1.988 -0.503) 4.009 2.833 ( 0.416 0.240 4.190) 4.218 2.948 ( -0.654 -0.378 2.957) 3.051 3.024 ( 0.099 0.057 1.033) 1.039 3.041 ( -0.507 -0.293 0.380) 0.698 3.082 ( -0.276 -0.159 -0.499) 0.592 3.418 ( -9.640 -5.566 -4.711) 12.088 5.855 ( -0.635 -0.367 1.703) 1.854 6.003 ( 0.776 0.448 0.601) 1.079 6.007 ( -0.211 -0.122 -1.658) 1.676 6.072 ( 0.201 0.116 -0.885) 0.915 6.425 ( 1.618 0.934 0.353) 1.901 6.460 ( 1.256 0.725 -0.408) 1.507 8.803 ( -0.180 -0.104 0.088) 0.225 8.829 ( -0.586 -0.338 -0.659) 0.945 9.075 ( -0.523 -0.302 0.401) 0.725 9.109 ( -0.808 -0.466 -0.350) 0.997 9.317 ( 1.518 0.876 0.779) 1.918 9.373 ( 1.608 0.929 -0.279) 1.878 9.728 ( 1.614 0.932 1.483) 2.381 9.757 ( 0.504 0.291 0.531) 0.788 9.805 ( 0.575 0.332 -0.552) 0.863 9.941 ( -2.790 -1.611 -3.382) 4.671 10.373 ( 1.477 0.853 2.800) 3.278 10.538 ( -0.657 -0.379 -1.050) 1.295 13.412 ( -0.297 -0.172 2.077) 2.106 13.605 ( -0.057 -0.033 -2.197) 2.198 13.925 ( 3.750 2.165 2.398) 4.950 14.056 ( 4.590 2.650 -0.248) 5.306 16.611 ( -0.237 -0.137 -0.391) 0.477 16.741 ( 0.027 0.016 1.821) 1.821 16.871 ( -6.828 -3.942 -6.445) 10.184 16.898 ( 0.201 0.116 -1.670) 1.687 17.222 ( -0.077 -0.044 -0.063) 0.108 17.230 ( -0.157 -0.090 -0.362) 0.404 17.414 ( 1.244 0.718 8.267) 8.390 17.849 ( -1.510 -0.872 -3.403) 3.823 ======================= Grid point 114 (20/42) ======================= q-point: (-0.50 0.00 0.20) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 5.87e-04 5.87e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 Number of triplets: 80 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.293 ( 0.000 0.000 2.303) 2.303 1.313 ( 0.000 0.000 0.791) 0.791 1.538 ( -0.000 -0.000 -2.615) 2.615 1.546 ( 0.000 0.000 -3.904) 3.904 1.752 ( 0.000 0.000 -2.064) 2.064 1.797 ( 0.000 0.000 -1.081) 1.081 1.827 ( 0.000 0.000 2.989) 2.989 1.932 ( -0.000 -0.000 0.766) 0.766 2.016 ( 0.000 0.000 0.784) 0.784 2.052 ( 0.000 0.000 -2.837) 2.837 2.292 ( -0.000 -0.000 0.297) 0.297 2.310 ( 0.000 0.000 0.081) 0.081 2.423 ( -0.000 -0.000 -2.857) 2.857 2.543 ( 0.000 0.000 -2.488) 2.488 2.624 ( 0.000 0.000 2.822) 2.822 2.651 ( 0.000 0.000 2.978) 2.978 2.734 ( 0.000 0.000 1.720) 1.720 2.842 ( 0.000 0.000 4.185) 4.185 2.849 ( 0.000 0.000 -0.766) 0.766 2.869 ( -0.000 -0.000 3.491) 3.491 3.030 ( -0.000 -0.000 0.614) 0.614 3.079 ( -0.000 -0.000 -0.569) 0.569 3.114 ( 0.000 0.000 -2.166) 2.166 3.251 ( -0.000 -0.000 -3.784) 3.784 5.847 ( 0.000 0.000 1.760) 1.760 6.004 ( 0.000 0.000 -1.711) 1.711 6.012 ( 0.000 0.000 0.559) 0.559 6.074 ( -0.000 -0.000 -0.818) 0.818 6.444 ( 0.000 0.000 0.295) 0.295 6.474 ( 0.000 0.000 -0.360) 0.360 8.803 ( 0.000 0.000 0.055) 0.055 8.821 ( -0.000 -0.000 -0.359) 0.359 9.070 ( 0.000 0.000 0.362) 0.362 9.100 ( 0.000 0.000 -0.302) 0.302 9.335 ( 0.000 0.000 1.010) 1.010 9.391 ( 0.000 0.000 -0.275) 0.275 9.756 ( 0.000 0.000 0.491) 0.491 9.762 ( 0.000 0.000 0.535) 0.535 9.812 ( 0.000 0.000 -0.563) 0.563 9.899 ( -0.000 -0.000 -2.767) 2.767 10.392 ( 0.000 0.000 2.356) 2.356 10.529 ( 0.000 0.000 -0.743) 0.743 13.409 ( 0.000 0.000 2.107) 2.107 13.604 ( 0.000 0.000 -2.229) 2.229 13.968 ( 0.000 0.000 2.490) 2.490 14.110 ( 0.000 0.000 -0.550) 0.550 16.618 ( 0.000 0.000 -1.844) 1.844 16.741 ( 0.000 0.000 1.844) 1.844 16.778 ( -0.000 -0.000 -4.146) 4.146 16.901 ( 0.000 0.000 -1.692) 1.692 17.221 ( 0.000 0.000 -0.080) 0.080 17.227 ( 0.000 0.000 -0.252) 0.252 17.434 ( 0.000 0.000 6.985) 6.985 17.830 ( 0.000 0.000 -2.908) 2.908 ======================= Grid point 121 (21/42) ======================= q-point: ( 0.10 0.10 0.20) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 5.87e-04 5.87e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 Number of triplets: 140 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.623 ( 6.374 11.040 7.584) 14.833 0.660 ( 7.413 12.840 7.570) 16.647 1.214 ( 10.537 18.251 8.821) 22.846 1.296 ( 5.988 10.372 -4.828) 12.913 1.363 ( 3.796 6.574 -10.162) 12.684 1.867 ( 0.222 0.384 5.668) 5.685 1.871 ( -0.121 -0.210 4.587) 4.594 1.923 ( -1.340 -2.321 5.208) 5.857 2.070 ( 0.310 0.537 -2.836) 2.903 2.166 ( 0.399 0.692 -2.441) 2.568 2.269 ( 0.668 1.156 -4.921) 5.099 2.284 ( -0.865 -1.498 -11.057) 11.191 2.371 ( -0.127 -0.220 1.055) 1.085 2.425 ( -0.166 -0.287 0.536) 0.630 2.437 ( -1.744 -3.020 -0.992) 3.625 2.462 ( 0.049 0.085 -1.106) 1.111 2.511 ( 0.782 1.354 1.523) 2.183 2.605 ( 2.086 3.613 -0.881) 4.264 2.826 ( -0.350 -0.606 4.654) 4.706 2.852 ( -1.081 -1.873 5.716) 6.111 3.035 ( 0.452 0.783 0.179) 0.921 3.050 ( 0.597 1.033 0.227) 1.215 3.157 ( 0.728 1.260 5.861) 6.038 3.790 ( -1.761 -3.050 -10.493) 11.068 5.904 ( -0.304 -0.527 1.379) 1.507 5.938 ( 0.416 0.720 0.929) 1.247 6.029 ( 0.020 0.034 -1.338) 1.339 6.046 ( 0.207 0.359 -1.226) 1.294 6.308 ( 1.274 2.206 0.580) 2.613 6.359 ( 1.190 2.062 -0.567) 2.447 8.871 ( -0.825 -1.429 -0.507) 1.726 8.900 ( -2.317 -4.013 -0.524) 4.663 9.146 ( -0.214 -0.370 0.129) 0.446 9.173 ( -0.083 -0.144 -0.134) 0.214 9.183 ( 0.383 0.664 0.262) 0.811 9.229 ( 0.859 1.488 -0.393) 1.763 9.695 ( -0.322 -0.558 3.548) 3.606 9.731 ( 0.938 1.624 0.276) 1.896 9.763 ( 1.072 1.858 0.401) 2.182 9.902 ( 2.978 5.159 -1.658) 6.183 10.353 ( -0.744 -1.289 1.673) 2.239 10.553 ( 0.307 0.532 -4.032) 4.078 13.455 ( 0.487 0.844 1.378) 1.687 13.558 ( 1.451 2.513 1.136) 3.116 13.642 ( 2.372 4.109 -0.857) 4.821 13.737 ( 2.544 4.407 0.224) 5.093 16.704 ( -1.339 -2.319 2.242) 3.492 16.745 ( 0.372 0.645 1.673) 1.832 16.886 ( 0.454 0.787 -1.123) 1.445 16.970 ( 1.946 3.371 -3.631) 5.323 17.225 ( -0.199 -0.345 0.301) 0.499 17.234 ( -0.111 -0.192 0.001) 0.222 17.677 ( -5.561 -9.633 2.618) 11.427 17.928 ( -1.153 -1.997 -4.509) 5.064 ======================= Grid point 122 (22/42) ======================= q-point: ( 0.20 0.10 0.20) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 5.87e-04 5.87e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 Number of triplets: 250 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.855 ( 8.816 9.619 4.051) 13.662 0.920 ( 8.147 12.835 5.149) 16.050 1.403 ( 3.561 7.811 -6.412) 10.715 1.476 ( 4.467 2.875 -9.617) 10.986 1.674 ( 13.713 15.150 6.384) 21.409 1.824 ( -2.411 -1.866 2.607) 4.012 1.857 ( 0.307 -2.294 4.444) 5.010 1.934 ( 0.575 3.729 4.077) 5.555 2.110 ( 1.140 -1.499 -1.735) 2.560 2.168 ( -2.368 2.042 -1.271) 3.375 2.231 ( -1.232 -3.275 -2.532) 4.319 2.254 ( 1.304 -1.486 -4.161) 4.607 2.349 ( -3.370 -0.439 -0.278) 3.409 2.390 ( -0.331 -0.475 -0.857) 1.034 2.427 ( -0.107 2.089 -0.921) 2.286 2.491 ( 3.528 -0.471 -2.694) 4.464 2.577 ( 4.097 2.510 1.802) 5.131 2.681 ( 2.738 3.424 -0.751) 4.448 2.827 ( -0.203 1.740 3.702) 4.096 2.860 ( 1.995 1.090 3.665) 4.313 3.044 ( 0.154 0.266 0.303) 0.432 3.073 ( 0.638 0.441 0.388) 0.867 3.150 ( -2.008 -0.353 4.029) 4.515 3.677 ( -5.337 -6.906 -7.260) 11.353 5.890 ( -1.006 -0.019 1.480) 1.790 5.955 ( 1.228 -0.258 0.701) 1.438 6.029 ( -0.611 0.961 -1.340) 1.758 6.054 ( 0.736 -0.245 -1.110) 1.354 6.358 ( 1.948 2.309 0.501) 3.062 6.405 ( 1.683 2.094 -0.545) 2.741 8.835 ( -1.705 -1.930 -0.210) 2.584 8.850 ( -0.594 -0.725 -1.109) 1.452 9.123 ( -2.172 0.707 0.311) 2.305 9.157 ( -1.616 0.157 -0.366) 1.665 9.218 ( 3.309 -0.813 0.464) 3.439 9.269 ( 2.957 -0.352 -0.173) 2.983 9.687 ( 0.183 -0.654 2.651) 2.737 9.764 ( 0.421 2.764 0.282) 2.810 9.805 ( 0.396 3.900 0.364) 3.937 9.976 ( 1.644 1.121 -3.110) 3.693 10.337 ( -0.137 0.234 2.832) 2.845 10.546 ( -0.203 -1.610 -2.318) 2.830 13.461 ( -1.819 2.836 1.512) 3.693 13.595 ( 1.926 -0.312 -0.929) 2.161 13.755 ( 4.071 5.961 1.122) 7.305 13.841 ( 5.833 2.509 0.724) 6.391 16.652 ( -1.689 -2.473 1.470) 3.336 16.759 ( -0.239 1.795 1.714) 2.494 16.907 ( 0.052 2.219 -1.070) 2.465 17.014 ( 0.380 -0.515 -7.287) 7.315 17.220 ( 0.010 -0.175 0.662) 0.685 17.230 ( -0.115 -0.217 0.016) 0.246 17.485 ( -6.161 -6.667 6.446) 11.133 17.882 ( -1.030 -3.498 -4.544) 5.826 ======================= Grid point 123 (23/42) ======================= q-point: ( 0.30 0.10 0.20) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 5.87e-04 5.87e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 Number of triplets: 250 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.090 ( 8.753 7.757 1.826) 11.837 1.167 ( 6.450 12.012 3.636) 14.110 1.501 ( 1.173 3.573 -6.712) 7.694 1.585 ( 2.996 6.337 -6.492) 9.554 1.747 ( -2.066 -2.707 1.647) 3.783 1.802 ( -0.471 -1.424 2.435) 2.860 1.898 ( -1.534 1.173 3.513) 4.009 2.024 ( -2.977 -4.950 -1.645) 6.006 2.081 ( 0.171 -0.149 -1.441) 1.458 2.147 ( -3.793 -1.031 0.238) 3.938 2.160 ( 7.122 7.346 2.409) 10.511 2.307 ( -0.295 0.029 -0.149) 0.331 2.355 ( -0.899 1.670 0.041) 1.897 2.404 ( 6.621 2.847 0.320) 7.215 2.480 ( 4.127 1.059 -2.040) 4.724 2.545 ( 3.324 -0.635 -2.700) 4.329 2.671 ( 3.610 2.364 1.855) 4.697 2.761 ( 3.416 2.361 -0.342) 4.167 2.846 ( -0.008 1.931 3.118) 3.667 2.924 ( 3.198 2.304 1.872) 4.363 3.032 ( -1.603 -2.101 1.193) 2.900 3.070 ( -1.368 0.743 1.189) 1.959 3.103 ( -2.136 0.201 0.713) 2.261 3.493 ( -7.367 -8.325 -5.019) 12.197 5.872 ( -1.252 0.462 1.607) 2.089 5.974 ( 1.629 -0.788 0.320) 1.837 6.024 ( -0.902 0.576 -1.063) 1.508 6.066 ( 0.676 0.055 -1.078) 1.274 6.411 ( 1.710 1.929 0.380) 2.605 6.450 ( 1.311 1.607 -0.473) 2.127 8.806 ( -0.517 -0.453 0.052) 0.689 8.835 ( -0.526 -0.513 -0.850) 1.124 9.096 ( -1.745 0.741 0.393) 1.936 9.130 ( -1.670 0.282 -0.324) 1.724 9.265 ( 3.511 -1.738 0.609) 3.965 9.313 ( 3.531 -2.264 0.032) 4.195 9.692 ( 1.037 -0.425 1.132) 1.593 9.793 ( -0.090 2.399 -0.232) 2.412 9.845 ( -1.410 5.859 0.334) 6.035 9.980 ( -1.517 0.420 -3.032) 3.416 10.352 ( 1.210 0.313 2.899) 3.157 10.523 ( 0.175 -2.813 -1.244) 3.081 13.455 ( -2.467 3.538 1.815) 4.679 13.618 ( 0.180 1.400 -1.702) 2.211 13.866 ( 4.340 1.840 2.005) 5.123 13.970 ( 6.907 0.735 0.054) 6.947 16.611 ( -0.691 -1.370 0.041) 1.535 16.770 ( -0.978 2.482 1.493) 3.057 16.907 ( -3.472 -0.813 -4.541) 5.774 16.963 ( -3.066 0.497 -4.137) 5.173 17.221 ( 0.113 -0.182 0.035) 0.217 17.228 ( 0.144 -0.214 -0.144) 0.295 17.391 ( -0.039 -2.066 8.734) 8.975 17.829 ( -0.229 -5.001 -3.817) 6.295 ======================= Grid point 124 (24/42) ======================= q-point: ( 0.40 0.10 0.20) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 5.87e-04 5.87e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 Number of triplets: 250 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.275 ( 4.553 4.902 0.197) 6.693 1.352 ( 2.112 9.926 2.847) 10.539 1.506 ( -1.773 -1.172 -4.110) 4.627 1.659 ( -3.300 7.369 -2.747) 8.529 1.721 ( 2.140 -1.078 -1.558) 2.858 1.787 ( 0.087 -1.722 -0.309) 1.752 1.844 ( -2.665 -1.089 2.452) 3.781 1.953 ( -0.963 -0.118 0.725) 1.211 2.007 ( -2.999 -3.709 -0.450) 4.791 2.085 ( -2.035 1.176 -1.242) 2.658 2.297 ( 0.992 0.151 0.478) 1.111 2.312 ( -1.014 0.954 -0.179) 1.403 2.409 ( 3.077 2.873 -1.725) 4.549 2.515 ( 4.297 0.498 -0.805) 4.400 2.569 ( 3.891 0.496 -0.307) 3.935 2.613 ( 4.948 -0.506 2.253) 5.460 2.721 ( 0.612 0.227 2.513) 2.596 2.828 ( 2.064 0.430 0.348) 2.137 2.865 ( -0.016 2.468 2.105) 3.243 2.915 ( -4.749 -1.134 2.676) 5.568 3.032 ( 3.505 -0.614 -1.009) 3.698 3.060 ( -1.741 1.938 0.731) 2.706 3.102 ( 1.966 2.151 -0.616) 2.978 3.288 ( -6.869 -7.206 -3.491) 10.550 5.860 ( -0.927 0.909 1.702) 2.140 5.993 ( 1.375 -0.449 -0.275) 1.473 6.011 ( -0.626 -0.548 -0.475) 0.958 6.075 ( 0.133 0.322 -1.103) 1.156 6.446 ( 0.492 1.151 0.263) 1.280 6.476 ( 0.328 0.806 -0.386) 0.952 8.803 ( 0.080 0.136 0.077) 0.175 8.823 ( -0.344 -0.330 -0.415) 0.632 9.081 ( -0.929 0.854 0.380) 1.318 9.111 ( -0.968 0.575 -0.254) 1.154 9.296 ( 2.537 -2.644 0.881) 3.768 9.338 ( 2.979 -3.839 0.099) 4.861 9.709 ( 1.247 -0.515 -0.113) 1.354 9.803 ( 0.153 -0.307 -1.513) 1.552 9.868 ( -3.345 7.034 0.669) 7.818 9.957 ( -3.172 3.926 -1.681) 5.320 10.372 ( 1.384 -1.149 2.334) 2.947 10.504 ( 1.107 -3.073 -0.710) 3.343 13.449 ( -2.405 3.847 1.982) 4.951 13.629 ( -1.138 2.513 -1.971) 3.391 13.930 ( 3.069 -1.825 2.317) 4.256 14.061 ( 4.186 -2.038 -0.532) 4.686 16.607 ( 0.808 -0.116 -1.683) 1.871 16.764 ( -0.954 -1.597 -2.730) 3.304 16.807 ( -4.533 2.082 -0.327) 4.999 16.959 ( -2.772 5.407 -0.878) 6.139 17.220 ( 0.036 -0.160 -0.081) 0.183 17.227 ( -0.030 -0.092 -0.223) 0.243 17.400 ( 2.309 -2.283 6.945) 7.667 17.787 ( 1.599 -5.365 -3.071) 6.385 ======================= Grid point 132 (25/42) ======================= q-point: ( 0.20 0.20 0.20) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 5.87e-04 5.87e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 Number of triplets: 141 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.053 ( 6.044 10.469 1.905) 12.237 1.178 ( 7.546 13.071 3.402) 15.471 1.519 ( 1.481 2.564 -8.215) 8.733 1.582 ( 5.110 8.851 -4.784) 11.284 1.750 ( -1.395 -2.416 1.986) 3.424 1.801 ( -1.392 -2.412 3.118) 4.180 1.925 ( 2.778 4.812 4.185) 6.956 2.015 ( -3.913 -6.777 -1.697) 8.007 2.066 ( 3.669 6.354 -0.541) 7.357 2.146 ( 0.794 1.374 1.800) 2.400 2.198 ( -0.492 -0.853 -1.338) 1.661 2.296 ( 0.411 0.711 -0.651) 1.048 2.342 ( 1.628 2.819 0.752) 3.341 2.376 ( -0.014 -0.025 -0.726) 0.727 2.478 ( 0.244 0.423 -2.014) 2.073 2.492 ( 1.383 2.396 -1.570) 3.181 2.645 ( 2.583 4.474 1.967) 5.528 2.744 ( 1.731 2.998 -0.652) 3.522 2.858 ( 0.698 1.209 2.631) 2.979 2.906 ( 1.918 3.322 2.307) 4.476 3.035 ( -0.505 -0.874 0.415) 1.091 3.086 ( -0.059 -0.103 0.929) 0.936 3.128 ( -0.763 -1.322 1.401) 2.072 3.512 ( -5.631 -9.753 -4.951) 12.303 5.892 ( 0.044 0.075 1.555) 1.558 5.949 ( -0.001 -0.002 0.509) 0.509 6.040 ( -0.460 -0.796 -0.793) 1.214 6.055 ( 0.638 1.104 -1.451) 1.932 6.406 ( 1.438 2.492 0.385) 2.903 6.447 ( 1.170 2.027 -0.520) 2.397 8.809 ( -0.449 -0.778 0.027) 0.898 8.837 ( -0.370 -0.641 -0.923) 1.184 9.131 ( -0.173 -0.300 0.185) 0.393 9.155 ( -0.313 -0.543 -0.255) 0.677 9.207 ( 0.102 0.177 0.787) 0.814 9.259 ( -0.225 -0.390 0.175) 0.483 9.682 ( 0.111 0.192 1.080) 1.103 9.806 ( 0.658 1.140 -0.900) 1.595 9.901 ( 3.117 5.399 0.612) 6.264 9.989 ( 0.433 0.750 -2.374) 2.527 10.346 ( 0.211 0.366 2.565) 2.599 10.501 ( -1.665 -2.884 -1.248) 3.556 13.521 ( 1.528 2.646 1.128) 3.257 13.605 ( 0.932 1.614 -0.184) 1.872 13.866 ( 2.657 4.602 0.185) 5.317 13.874 ( 0.928 1.607 1.097) 2.155 16.610 ( -0.948 -1.641 0.053) 1.896 16.793 ( 0.634 1.097 0.509) 1.365 16.964 ( -2.265 -3.923 -7.344) 8.628 16.970 ( 2.256 3.907 -0.203) 4.517 17.217 ( -0.073 -0.127 0.479) 0.501 17.226 ( -0.105 -0.182 0.022) 0.211 17.384 ( -1.992 -3.450 8.140) 9.063 17.797 ( -2.904 -5.030 -4.021) 7.064 ======================= Grid point 133 (26/42) ======================= q-point: ( 0.30 0.20 0.20) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 5.87e-04 5.87e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 Number of triplets: 250 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.248 ( 5.854 8.316 0.264) 10.173 1.403 ( 4.533 10.890 0.691) 11.816 1.555 ( -1.243 3.345 -3.474) 4.980 1.676 ( 0.680 -2.247 -0.246) 2.360 1.750 ( -0.619 3.317 -1.177) 3.573 1.772 ( 1.041 1.017 -0.634) 1.587 1.886 ( -3.121 -3.270 0.894) 4.608 1.955 ( -1.270 -0.501 1.335) 1.909 2.046 ( -2.122 0.216 0.430) 2.176 2.130 ( -3.779 -2.421 0.219) 4.493 2.288 ( 1.248 2.469 -0.604) 2.832 2.316 ( 2.541 0.898 -1.799) 3.240 2.395 ( 0.894 2.314 -0.135) 2.484 2.434 ( 5.394 2.198 0.642) 5.859 2.512 ( 4.193 1.462 1.063) 4.566 2.538 ( 1.782 0.108 -1.550) 2.364 2.722 ( 1.265 2.750 1.858) 3.552 2.794 ( 1.997 0.682 -0.222) 2.122 2.882 ( 0.663 2.134 2.197) 3.134 2.961 ( 0.403 1.044 0.702) 1.321 3.004 ( -1.566 -0.527 0.583) 1.752 3.071 ( 0.776 -0.742 1.200) 1.610 3.120 ( -1.009 1.495 -0.596) 1.900 3.316 ( -6.042 -9.376 -2.717) 11.480 5.890 ( -0.975 1.264 1.612) 2.269 5.960 ( 1.530 -0.503 0.353) 1.649 6.017 ( -0.965 -1.217 -0.461) 1.620 6.075 ( 0.476 0.767 -1.562) 1.804 6.449 ( 0.962 1.849 0.215) 2.096 6.478 ( 0.586 1.164 -0.429) 1.372 8.803 ( 0.046 0.101 0.099) 0.149 8.825 ( -0.368 -0.490 -0.499) 0.791 9.116 ( -1.665 1.160 0.337) 2.057 9.139 ( -1.299 0.589 -0.137) 1.433 9.223 ( 2.464 -2.233 0.761) 3.412 9.256 ( 1.772 -3.130 0.420) 3.621 9.695 ( 0.785 0.708 -0.355) 1.115 9.801 ( -0.776 -1.365 -2.170) 2.679 9.986 ( -1.391 7.482 0.438) 7.623 10.028 ( 1.242 4.650 -0.671) 4.860 10.344 ( -0.052 -1.213 1.989) 2.331 10.446 ( 0.172 -5.014 -0.535) 5.045 13.549 ( -2.784 5.876 1.505) 6.674 13.658 ( 2.175 2.445 -0.603) 3.328 13.872 ( 0.026 -1.418 1.425) 2.011 13.956 ( 4.923 -1.765 -0.563) 5.260 16.596 ( 0.360 -0.017 -1.537) 1.578 16.764 ( -2.355 -4.033 -4.661) 6.598 16.914 ( -2.747 4.118 0.874) 5.026 17.051 ( 0.456 6.670 0.190) 6.688 17.215 ( 0.249 -0.451 0.057) 0.519 17.225 ( 0.191 -0.050 0.054) 0.204 17.343 ( 0.309 -2.978 6.590) 7.238 17.701 ( -0.494 -7.821 -3.548) 8.602 ======================= Grid point 134 (27/42) ======================= q-point: ( 0.40 0.20 0.20) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 5.87e-04 5.87e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 Number of triplets: 141 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.365 ( -2.197 3.805 -1.158) 4.544 1.490 ( -0.379 0.656 -3.718) 3.795 1.555 ( -5.034 8.718 3.065) 10.523 1.666 ( 1.672 -2.895 -0.988) 3.486 1.753 ( 0.400 -0.692 -0.830) 1.153 1.765 ( -0.325 0.563 0.836) 1.059 1.897 ( -3.752 6.499 0.302) 7.511 1.916 ( 1.940 -3.360 0.006) 3.880 2.020 ( -2.836 4.913 0.793) 5.728 2.084 ( 1.186 -2.055 0.539) 2.433 2.302 ( -0.187 0.325 -0.873) 0.950 2.332 ( -0.225 0.391 -2.015) 2.065 2.412 ( 0.318 -0.550 -1.555) 1.680 2.518 ( 0.256 -0.444 -2.755) 2.802 2.549 ( 1.172 -2.030 2.762) 3.622 2.580 ( 1.970 -3.413 2.216) 4.521 2.736 ( -0.944 1.634 1.510) 2.417 2.813 ( 0.817 -1.414 0.050) 1.634 2.924 ( -3.004 1.194 0.593) 3.286 2.924 ( 0.318 3.458 1.405) 3.746 3.006 ( 0.886 -1.535 -0.389) 1.814 3.103 ( -1.154 1.999 0.622) 2.391 3.124 ( 0.747 -1.294 0.419) 1.552 3.174 ( 1.679 -2.908 -2.025) 3.921 5.887 ( -1.018 1.764 1.630) 2.609 5.984 ( 0.680 -1.178 0.604) 1.488 5.990 ( 0.429 -0.743 -0.620) 1.058 6.083 ( -0.225 0.390 -1.615) 1.677 6.467 ( -0.554 0.959 0.101) 1.112 6.488 ( -0.221 0.384 -0.347) 0.563 8.806 ( -0.091 0.157 0.036) 0.185 8.818 ( 0.095 -0.165 -0.233) 0.301 9.107 ( -0.995 1.723 0.394) 2.028 9.130 ( -0.775 1.342 -0.082) 1.552 9.235 ( 1.893 -3.279 0.801) 3.870 9.255 ( 2.376 -4.116 0.450) 4.774 9.710 ( -0.246 0.426 -1.052) 1.161 9.780 ( 0.834 -1.445 -2.383) 2.910 10.008 ( -3.799 6.579 0.725) 7.632 10.072 ( -3.892 6.741 -0.607) 7.807 10.332 ( 1.496 -2.591 1.887) 3.538 10.422 ( 2.954 -5.117 -0.304) 5.916 13.553 ( -3.753 6.500 1.753) 7.707 13.694 ( -2.075 3.595 -1.233) 4.330 13.860 ( 2.765 -4.789 1.996) 5.879 13.990 ( 2.712 -4.698 -0.981) 5.513 16.609 ( -0.146 0.252 -2.693) 2.708 16.705 ( 1.486 -2.573 -4.785) 5.633 16.917 ( -3.910 6.773 3.120) 8.420 17.091 ( -4.187 7.252 0.470) 8.387 17.215 ( 0.230 -0.398 -0.078) 0.466 17.229 ( -0.192 0.333 0.053) 0.388 17.331 ( 2.495 -4.321 5.454) 7.392 17.654 ( 4.448 -7.704 -3.336) 9.501 ======================= Grid point 144 (28/42) ======================= q-point: ( 0.30 0.30 0.20) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 5.87e-04 5.87e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 Number of triplets: 140 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.402 ( 4.050 7.015 -1.419) 8.224 1.507 ( -0.207 -0.359 -4.601) 4.620 1.619 ( -1.291 -2.236 0.471) 2.624 1.647 ( 1.479 2.562 1.141) 3.171 1.747 ( 1.371 2.375 0.885) 2.882 1.808 ( -0.755 -1.307 -0.110) 1.513 1.850 ( 0.615 1.065 2.330) 2.635 1.980 ( 0.837 1.450 1.299) 2.119 2.033 ( -3.393 -5.877 2.035) 7.084 2.108 ( 2.302 3.987 -0.846) 4.681 2.313 ( 0.127 0.220 -3.150) 3.161 2.314 ( -0.126 -0.218 -3.636) 3.645 2.419 ( 0.385 0.667 -0.025) 0.771 2.498 ( 1.572 2.723 -0.003) 3.144 2.521 ( 0.085 0.148 2.664) 2.670 2.536 ( -0.601 -1.041 -0.069) 1.205 2.764 ( 0.757 1.311 0.514) 1.599 2.791 ( -0.347 -0.601 -0.624) 0.933 2.937 ( 1.603 2.777 0.366) 3.227 2.967 ( -0.238 -0.412 -0.545) 0.723 2.997 ( 0.133 0.231 1.429) 1.454 3.072 ( 0.728 1.262 1.845) 2.350 3.144 ( 0.381 0.661 -1.313) 1.519 3.152 ( -3.947 -6.836 0.238) 7.897 5.913 ( 0.488 0.846 1.751) 2.005 5.960 ( 0.357 0.618 0.233) 0.751 5.987 ( -0.977 -1.692 -0.078) 1.955 6.087 ( 0.210 0.365 -1.834) 1.881 6.478 ( 0.616 1.067 -0.016) 1.232 6.491 ( 0.068 0.117 -0.289) 0.319 8.808 ( 0.184 0.319 0.028) 0.370 8.816 ( -0.226 -0.392 -0.186) 0.489 9.136 ( 0.391 0.678 0.335) 0.852 9.151 ( 0.363 0.629 0.055) 0.728 9.191 ( -0.489 -0.846 0.705) 1.205 9.204 ( -1.107 -1.918 0.602) 2.295 9.717 ( 0.866 1.500 -1.469) 2.271 9.763 ( -1.202 -2.081 -2.316) 3.337 10.087 ( 1.685 2.918 0.702) 3.442 10.154 ( 3.901 6.757 -0.381) 7.812 10.311 ( -1.150 -1.993 1.230) 2.609 10.339 ( -2.968 -5.142 0.266) 5.943 13.663 ( 2.666 4.618 1.478) 5.534 13.707 ( 1.829 3.167 0.580) 3.703 13.807 ( -2.892 -5.009 1.065) 5.881 13.925 ( -0.580 -1.004 -1.702) 2.059 16.613 ( 0.975 1.688 -3.015) 3.590 16.679 ( -2.167 -3.753 -4.636) 6.346 17.005 ( 2.123 3.676 4.079) 5.887 17.175 ( 2.314 4.007 0.805) 4.697 17.203 ( -0.399 -0.691 0.232) 0.830 17.237 ( 1.197 2.073 1.302) 2.725 17.285 ( -1.410 -2.441 4.011) 4.902 17.552 ( -3.544 -6.139 -4.457) 8.374 ======================= Grid point 218 (29/42) ======================= q-point: ( 0.00 0.00 0.40) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 5.87e-04 5.87e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 Number of triplets: 42 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.644 ( -0.000 0.000 14.603) 14.603 0.644 ( 0.000 -0.000 14.603) 14.603 0.927 ( 0.000 -0.000 -12.672) 12.672 0.927 ( 0.000 -0.000 -12.672) 12.672 1.179 ( -0.000 -0.000 27.202) 27.202 1.712 ( 0.000 0.000 -24.034) 24.034 1.981 ( 0.000 0.000 6.059) 6.059 1.981 ( 0.000 -0.000 6.059) 6.059 2.089 ( 0.000 0.000 -4.250) 4.250 2.089 ( -0.000 -0.000 -4.250) 4.250 2.163 ( 0.000 -0.000 0.896) 0.896 2.187 ( 0.000 -0.000 -1.732) 1.732 2.405 ( 0.000 0.000 3.125) 3.125 2.462 ( 0.000 -0.000 1.542) 1.542 2.462 ( -0.000 0.000 1.542) 1.542 2.472 ( 0.000 0.000 -3.110) 3.110 2.492 ( -0.000 0.000 -1.343) 1.343 2.492 ( 0.000 0.000 -1.343) 1.343 3.011 ( 0.000 -0.000 0.233) 0.233 3.011 ( 0.000 0.000 0.233) 0.233 3.018 ( 0.000 0.000 -0.453) 0.453 3.018 ( 0.000 -0.000 -0.453) 0.453 3.304 ( -0.000 -0.000 11.276) 11.276 3.498 ( 0.000 0.000 -7.491) 7.491 5.953 ( 0.000 0.000 2.087) 2.087 5.953 ( -0.000 0.000 2.087) 2.087 5.998 ( 0.000 -0.000 -2.079) 2.079 5.998 ( 0.000 0.000 -2.079) 2.079 6.278 ( -0.000 0.000 0.985) 0.985 6.299 ( 0.000 0.000 -0.941) 0.941 8.986 ( 0.000 0.000 1.008) 1.008 9.008 ( 0.000 0.000 -1.053) 1.053 9.166 ( 0.000 -0.000 0.530) 0.530 9.166 ( -0.000 -0.000 0.530) 0.530 9.178 ( 0.000 0.000 -0.549) 0.549 9.178 ( 0.000 0.000 -0.549) 0.549 9.711 ( 0.000 0.000 0.540) 0.540 9.711 ( -0.000 0.000 0.540) 0.540 9.722 ( -0.000 0.000 -0.526) 0.526 9.722 ( -0.000 0.000 -0.526) 0.526 10.407 ( 0.000 -0.000 0.863) 0.863 10.425 ( 0.000 0.000 -0.886) 0.886 13.495 ( 0.000 -0.000 2.887) 2.887 13.495 ( -0.000 0.000 2.887) 2.887 13.557 ( 0.000 0.000 -2.951) 2.951 13.557 ( -0.000 0.000 -2.951) 2.951 16.781 ( -0.000 0.000 2.535) 2.535 16.781 ( -0.000 -0.000 2.535) 2.535 16.834 ( 0.000 0.000 -2.449) 2.449 16.834 ( -0.000 0.000 -2.449) 2.449 17.235 ( 0.000 0.000 0.082) 0.082 17.236 ( -0.000 0.000 -0.045) 0.045 17.922 ( 0.000 0.000 1.344) 1.344 17.952 ( 0.000 0.000 -1.430) 1.430 ======================= Grid point 219 (30/42) ======================= q-point: ( 0.10 0.00 0.40) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 5.87e-04 5.87e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 Number of triplets: 140 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.719 ( 6.203 3.582 12.930) 14.782 0.733 ( 6.579 3.798 14.105) 16.021 0.978 ( 4.331 2.501 -11.908) 12.916 1.014 ( 6.580 3.799 -12.791) 14.878 1.306 ( 11.081 6.398 22.239) 25.658 1.752 ( 4.126 2.382 -19.620) 20.190 1.984 ( 0.238 0.138 5.842) 5.848 2.011 ( 1.484 0.857 5.143) 5.421 2.087 ( -3.933 -2.271 2.413) 5.143 2.089 ( -0.007 -0.004 -4.208) 4.208 2.125 ( 0.444 0.256 -4.046) 4.079 2.153 ( -0.923 -0.533 -3.297) 3.465 2.405 ( -0.663 -0.383 2.110) 2.245 2.440 ( -2.168 -1.252 -0.781) 2.622 2.473 ( 0.338 0.195 1.021) 1.093 2.483 ( 1.969 1.137 0.966) 2.470 2.493 ( -0.660 -0.381 -0.818) 1.118 2.520 ( 2.424 1.400 -1.993) 3.436 2.950 ( -3.865 -2.232 1.822) 4.821 2.961 ( -3.317 -1.915 0.597) 3.876 3.020 ( 0.771 0.445 0.440) 0.993 3.032 ( 1.047 0.604 -0.641) 1.368 3.328 ( 1.173 0.677 10.936) 11.019 3.547 ( 2.318 1.339 -10.527) 10.862 5.948 ( -0.436 -0.252 2.131) 2.190 5.960 ( 0.616 0.356 2.032) 2.153 5.994 ( -0.349 -0.202 -2.120) 2.158 6.004 ( 0.541 0.312 -2.059) 2.152 6.294 ( 1.391 0.803 0.968) 1.875 6.315 ( 1.365 0.788 -0.935) 1.833 8.927 ( -3.870 -2.234 1.172) 4.620 8.952 ( -4.093 -2.363 -1.106) 4.853 9.156 ( -0.830 -0.479 0.592) 1.127 9.169 ( -0.734 -0.424 -0.606) 1.042 9.181 ( 1.396 0.806 0.621) 1.728 9.195 ( 1.565 0.904 -0.713) 1.943 9.717 ( 0.586 0.338 0.603) 0.906 9.730 ( 0.694 0.401 -0.591) 0.996 9.757 ( 2.696 1.557 1.886) 3.640 9.789 ( 4.655 2.688 -1.281) 5.526 10.402 ( -0.268 -0.154 1.704) 1.731 10.446 ( 1.562 0.902 -2.660) 3.214 13.492 ( -0.217 -0.125 2.949) 2.960 13.554 ( 5.056 2.919 3.170) 6.643 13.556 ( -0.103 -0.060 -3.014) 3.016 13.622 ( 5.187 2.995 -3.098) 6.744 16.782 ( 0.098 0.057 2.568) 2.570 16.789 ( 0.229 0.132 3.237) 3.247 16.836 ( 0.159 0.092 -2.481) 2.488 16.858 ( 1.749 1.010 -3.236) 3.815 17.233 ( -0.126 -0.073 0.137) 0.200 17.235 ( -0.064 -0.037 -0.082) 0.110 17.852 ( -5.684 -3.282 2.072) 6.883 17.899 ( -3.857 -2.227 -2.449) 5.082 ======================= Grid point 220 (31/42) ======================= q-point: ( 0.20 0.00 0.40) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 5.87e-04 5.87e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 Number of triplets: 141 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.896 ( 9.033 5.215 9.924) 14.397 0.898 ( 7.879 4.549 12.235) 15.247 1.107 ( 6.779 3.914 -10.144) 12.813 1.166 ( 6.354 3.669 -13.091) 15.007 1.631 ( 16.433 9.488 13.902) 23.523 1.893 ( 5.224 3.016 -7.523) 9.642 1.969 ( -3.062 -1.768 2.067) 4.096 1.989 ( 0.037 0.021 5.169) 5.169 2.022 ( 0.059 0.034 -2.430) 2.431 2.084 ( -0.602 -0.347 -3.950) 4.011 2.132 ( 1.273 0.735 0.081) 1.472 2.199 ( 2.076 1.198 -4.617) 5.202 2.368 ( -2.278 -1.315 0.871) 2.771 2.384 ( -2.499 -1.443 -0.596) 2.946 2.447 ( -2.082 -1.202 1.030) 2.615 2.470 ( -0.877 -0.507 -1.227) 1.591 2.556 ( 4.237 2.446 1.913) 5.253 2.596 ( 4.169 2.407 -1.716) 5.111 2.896 ( -0.920 -0.531 2.484) 2.702 2.912 ( -0.709 -0.409 0.950) 1.254 3.040 ( 0.860 0.496 0.688) 1.208 3.057 ( 0.994 0.574 -0.842) 1.423 3.325 ( -1.638 -0.946 10.158) 10.332 3.548 ( -2.362 -1.364 -11.166) 11.495 5.935 ( -0.746 -0.431 2.281) 2.438 5.979 ( 1.012 0.585 1.820) 2.163 5.983 ( -0.554 -0.320 -2.264) 2.353 6.019 ( 0.770 0.445 -1.930) 2.125 6.337 ( 2.297 1.326 0.901) 2.801 6.356 ( 2.214 1.278 -0.893) 2.708 8.857 ( -2.225 -1.285 0.176) 2.575 8.866 ( -3.057 -1.765 -0.621) 3.584 9.132 ( -1.221 -0.705 0.693) 1.571 9.147 ( -1.160 -0.669 -0.692) 1.507 9.226 ( 2.505 1.446 0.764) 2.992 9.244 ( 2.682 1.548 -0.902) 3.225 9.735 ( 0.911 0.526 0.725) 1.278 9.750 ( 1.028 0.593 -0.720) 1.388 9.793 ( 0.475 0.274 4.342) 4.377 9.875 ( 2.412 1.393 -3.605) 4.556 10.402 ( 0.392 0.227 3.454) 3.483 10.480 ( 1.211 0.699 -3.962) 4.202 13.486 ( -0.353 -0.204 3.103) 3.130 13.553 ( -0.183 -0.105 -3.171) 3.178 13.700 ( 7.412 4.279 3.181) 9.131 13.761 ( 6.822 3.939 -2.309) 8.209 16.770 ( -2.166 -1.251 4.886) 5.489 16.785 ( 0.151 0.087 2.656) 2.661 16.841 ( 0.252 0.145 -2.567) 2.584 16.884 ( -0.167 -0.096 -5.845) 5.848 17.230 ( -0.160 -0.092 0.209) 0.279 17.233 ( -0.174 -0.101 -0.083) 0.218 17.708 ( -6.116 -3.531 5.120) 8.723 17.817 ( -2.971 -1.716 -5.371) 6.373 ======================= Grid point 221 (32/42) ======================= q-point: ( 0.30 0.00 0.40) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 5.87e-04 5.87e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 Number of triplets: 140 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.082 ( 8.412 4.856 8.748) 13.071 1.102 ( 9.004 5.199 7.305) 12.707 1.264 ( 6.914 3.992 -8.080) 11.359 1.296 ( 5.428 3.134 -11.384) 12.995 1.846 ( -3.618 -2.089 2.424) 4.830 1.865 ( -1.493 -0.862 1.603) 2.354 1.978 ( -1.210 -0.699 4.106) 4.337 2.022 ( 8.381 4.839 3.775) 10.388 2.056 ( -1.978 -1.142 -3.301) 4.014 2.089 ( -0.184 -0.106 -1.915) 1.926 2.197 ( 1.851 1.069 0.938) 2.334 2.266 ( 10.674 6.163 -3.920) 12.934 2.322 ( -1.495 -0.863 0.666) 1.851 2.337 ( -1.642 -0.948 -0.682) 2.015 2.433 ( 1.097 0.634 0.491) 1.359 2.471 ( 1.413 0.816 -2.986) 3.402 2.657 ( 4.484 2.589 2.018) 5.557 2.695 ( 4.446 2.567 -1.462) 5.338 2.897 ( 0.712 0.411 2.759) 2.880 2.923 ( 1.417 0.818 0.344) 1.672 3.054 ( 0.287 0.166 0.737) 0.808 3.071 ( 0.228 0.132 -0.846) 0.886 3.252 ( -4.821 -2.784 8.946) 10.536 3.449 ( -6.188 -3.572 -9.568) 11.941 5.917 ( -0.785 -0.453 2.517) 2.675 5.970 ( -0.549 -0.317 -2.495) 2.574 6.003 ( 1.017 0.587 1.474) 1.884 6.036 ( 0.673 0.388 -1.637) 1.812 6.391 ( 2.357 1.361 0.770) 2.829 6.407 ( 2.217 1.280 -0.786) 2.677 8.819 ( -1.166 -0.673 0.064) 1.348 8.826 ( -0.788 -0.455 -0.611) 1.096 9.106 ( -1.091 -0.630 0.710) 1.446 9.121 ( -1.140 -0.658 -0.692) 1.487 9.286 ( 2.675 1.544 0.964) 3.235 9.308 ( 2.799 1.616 -1.017) 3.388 9.755 ( 0.870 0.502 0.821) 1.298 9.773 ( 0.942 0.544 -0.826) 1.365 9.788 ( -0.595 -0.343 4.762) 4.812 9.891 ( -0.770 -0.445 -5.017) 5.095 10.419 ( 1.012 0.584 4.049) 4.214 10.498 ( 0.433 0.250 -3.381) 3.417 13.478 ( -0.358 -0.207 3.279) 3.305 13.548 ( -0.201 -0.116 -3.350) 3.358 13.863 ( 6.711 3.875 2.945) 8.290 13.914 ( 6.505 3.755 -1.600) 7.680 16.701 ( -3.510 -2.027 4.824) 6.301 16.789 ( 0.141 0.081 2.768) 2.773 16.834 ( -4.057 -2.342 -7.769) 9.073 16.847 ( 0.246 0.142 -2.678) 2.693 17.226 ( -0.192 -0.111 0.118) 0.251 17.228 ( -0.195 -0.112 -0.130) 0.260 17.612 ( -2.281 -1.317 8.330) 8.737 17.770 ( -1.428 -0.824 -6.834) 7.030 ======================= Grid point 222 (33/42) ======================= q-point: ( 0.40 0.00 0.40) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 5.87e-04 5.87e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 Number of triplets: 141 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.260 ( 6.991 4.036 5.399) 9.711 1.280 ( 6.432 3.714 5.182) 9.057 1.398 ( 4.621 2.668 -5.995) 8.025 1.405 ( 3.860 2.229 -8.175) 9.311 1.769 ( -2.754 -1.590 1.964) 3.738 1.806 ( -2.684 -1.549 -1.283) 3.354 1.933 ( -2.425 -1.400 3.607) 4.566 2.002 ( -3.076 -1.776 2.120) 4.136 2.006 ( -2.058 -1.188 -3.336) 4.096 2.059 ( -3.449 -1.991 -2.742) 4.835 2.303 ( -0.343 -0.198 0.455) 0.604 2.313 ( -0.534 -0.308 -0.422) 0.747 2.356 ( 5.798 3.348 4.501) 8.068 2.453 ( 1.958 1.130 -4.301) 4.858 2.525 ( 9.011 5.203 2.239) 10.643 2.577 ( 8.656 4.998 -2.248) 10.245 2.744 ( 2.942 1.699 2.166) 4.029 2.784 ( 3.175 1.833 -1.539) 3.976 2.915 ( 0.768 0.443 3.400) 3.514 2.966 ( 2.239 1.293 -1.339) 2.912 3.052 ( -0.340 -0.196 0.722) 0.822 3.068 ( -0.310 -0.179 -0.774) 0.853 3.119 ( -6.506 -3.756 7.590) 10.679 3.285 ( -8.088 -4.670 -7.748) 12.135 5.902 ( -0.501 -0.289 2.738) 2.799 5.960 ( -0.339 -0.196 -2.712) 2.740 6.022 ( 0.623 0.360 1.156) 1.362 6.048 ( 0.380 0.220 -1.320) 1.391 6.435 ( 1.497 0.864 0.606) 1.832 6.449 ( 1.360 0.785 -0.639) 1.696 8.806 ( -0.148 -0.086 0.293) 0.339 8.815 ( -0.236 -0.136 -0.603) 0.661 9.086 ( -0.603 -0.348 0.623) 0.935 9.099 ( -0.713 -0.412 -0.592) 1.014 9.338 ( 1.812 1.046 1.165) 2.394 9.361 ( 1.759 1.016 -0.920) 2.230 9.772 ( 0.521 0.301 0.867) 1.055 9.777 ( -0.185 -0.107 3.272) 3.279 9.790 ( 0.548 0.316 -0.880) 1.084 9.858 ( -1.763 -1.018 -4.299) 4.757 10.440 ( 0.750 0.433 3.372) 3.481 10.502 ( 0.015 0.009 -2.422) 2.422 13.471 ( -0.224 -0.129 3.412) 3.422 13.544 ( -0.133 -0.077 -3.485) 3.489 13.985 ( 3.933 2.271 3.043) 5.467 14.037 ( 4.144 2.392 -1.751) 5.095 16.633 ( -2.236 -1.291 2.908) 3.889 16.732 ( -4.263 -2.461 -6.346) 8.031 16.791 ( 0.082 0.048 2.862) 2.864 16.851 ( 0.149 0.086 -2.770) 2.775 17.222 ( -0.126 -0.073 0.048) 0.153 17.224 ( -0.146 -0.084 -0.182) 0.248 17.593 ( 0.045 0.026 8.448) 8.448 17.747 ( -0.660 -0.381 -6.321) 6.367 ======================= Grid point 223 (34/42) ======================= q-point: (-0.50 0.00 0.40) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 5.87e-04 5.87e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 Number of triplets: 80 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.353 ( 0.000 0.000 3.335) 3.335 1.360 ( 0.000 0.000 4.043) 4.043 1.448 ( -0.000 -0.000 -5.358) 5.358 1.453 ( 0.000 0.000 -4.757) 4.757 1.739 ( 0.000 0.000 0.747) 0.747 1.767 ( 0.000 0.000 -1.642) 1.642 1.899 ( 0.000 0.000 3.812) 3.812 1.965 ( 0.000 0.000 2.282) 2.282 1.980 ( 0.000 0.000 -3.911) 3.911 2.011 ( 0.000 0.000 -1.548) 1.548 2.300 ( -0.000 -0.000 0.424) 0.424 2.308 ( 0.000 0.000 -0.260) 0.260 2.405 ( 0.000 0.000 1.482) 1.482 2.469 ( 0.000 0.000 -3.994) 3.994 2.680 ( -0.000 -0.000 2.205) 2.205 2.699 ( 0.000 0.000 0.703) 0.703 2.778 ( 0.000 0.000 2.345) 2.345 2.822 ( 0.000 0.000 -1.773) 1.773 2.935 ( -0.000 -0.000 4.375) 4.375 2.964 ( 0.000 0.000 4.167) 4.167 3.046 ( 0.000 0.000 0.856) 0.856 3.063 ( 0.000 0.000 -1.370) 1.370 3.064 ( 0.000 0.000 -0.827) 0.827 3.144 ( -0.000 -0.000 -6.165) 6.165 5.896 ( 0.000 0.000 2.829) 2.829 5.956 ( 0.000 0.000 -2.800) 2.800 6.029 ( 0.000 0.000 1.032) 1.032 6.052 ( -0.000 -0.000 -1.188) 1.188 6.453 ( -0.000 -0.000 0.520) 0.520 6.464 ( 0.000 0.000 -0.559) 0.559 8.806 ( 0.000 0.000 0.232) 0.232 8.813 ( -0.000 -0.000 -0.408) 0.408 9.079 ( 0.000 0.000 0.554) 0.554 9.091 ( 0.000 0.000 -0.517) 0.517 9.360 ( 0.000 0.000 1.244) 1.244 9.381 ( 0.000 0.000 -0.754) 0.754 9.778 ( 0.000 0.000 0.878) 0.878 9.778 ( 0.000 0.000 1.860) 1.860 9.796 ( 0.000 0.000 -0.895) 0.895 9.833 ( -0.000 -0.000 -3.250) 3.250 10.449 ( 0.000 0.000 2.916) 2.916 10.502 ( 0.000 0.000 -1.987) 1.987 13.468 ( 0.000 0.000 3.460) 3.460 13.543 ( 0.000 0.000 -3.535) 3.535 14.030 ( 0.000 0.000 3.156) 3.156 14.085 ( 0.000 0.000 -1.960) 1.960 16.609 ( 0.000 0.000 1.453) 1.453 16.678 ( -0.000 -0.000 -4.793) 4.793 16.792 ( 0.000 0.000 2.899) 2.899 16.853 ( 0.000 0.000 -2.806) 2.806 17.220 ( 0.000 0.000 0.025) 0.025 17.223 ( 0.000 0.000 -0.175) 0.175 17.596 ( 0.000 0.000 7.892) 7.892 17.740 ( 0.000 0.000 -5.787) 5.787 ======================= Grid point 230 (35/42) ======================= q-point: ( 0.10 0.10 0.40) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 5.87e-04 5.87e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 Number of triplets: 140 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.842 ( 4.042 7.000 12.630) 14.995 0.854 ( 5.496 9.519 10.528) 15.220 1.082 ( 4.413 7.644 -10.392) 13.634 1.119 ( 3.610 6.253 -12.884) 14.769 1.531 ( 9.053 15.680 16.032) 24.184 1.853 ( 4.451 7.710 -12.977) 15.737 1.971 ( -1.598 -2.767 4.482) 5.505 2.008 ( -1.131 -1.958 1.716) 2.839 2.024 ( -0.958 -1.659 4.257) 4.668 2.091 ( 0.275 0.476 -3.188) 3.235 2.136 ( 0.231 0.400 -2.885) 2.922 2.167 ( 1.094 1.894 -4.576) 5.072 2.396 ( -0.721 -1.248 1.203) 1.877 2.418 ( -1.458 -2.526 -0.907) 3.055 2.439 ( -0.803 -1.390 0.685) 1.745 2.451 ( -0.658 -1.139 -0.489) 1.403 2.544 ( 1.848 3.201 1.737) 4.084 2.580 ( 2.221 3.847 -1.560) 4.708 2.901 ( -1.018 -1.763 2.226) 3.016 2.915 ( -1.071 -1.855 0.896) 2.322 3.041 ( 0.588 1.019 0.330) 1.222 3.048 ( 0.695 1.205 -0.320) 1.427 3.334 ( -0.372 -0.645 10.264) 10.291 3.558 ( -0.671 -1.162 -11.286) 11.365 5.942 ( -0.252 -0.437 2.179) 2.237 5.967 ( 0.132 0.229 1.493) 1.516 5.993 ( 0.110 0.190 -1.803) 1.816 6.012 ( 0.297 0.514 -1.938) 2.027 6.324 ( 1.233 2.136 0.927) 2.635 6.343 ( 1.200 2.079 -0.916) 2.570 8.871 ( -1.591 -2.756 0.482) 3.218 8.886 ( -2.071 -3.587 -0.799) 4.218 9.153 ( -0.236 -0.409 0.515) 0.698 9.165 ( -0.242 -0.419 -0.557) 0.738 9.196 ( 0.683 1.183 0.857) 1.613 9.215 ( 0.846 1.465 -0.918) 1.924 9.737 ( 0.803 1.391 0.326) 1.639 9.739 ( 0.359 0.622 0.435) 0.840 9.796 ( 1.079 1.869 2.844) 3.570 9.856 ( 1.924 3.333 -2.705) 4.704 10.401 ( 0.057 0.099 2.897) 2.899 10.470 ( 0.677 1.172 -3.775) 4.011 13.498 ( 0.292 0.506 2.650) 2.713 13.552 ( 0.109 0.189 -2.053) 2.065 13.655 ( 3.790 6.564 2.444) 7.964 13.712 ( 3.386 5.864 -2.454) 7.202 16.772 ( -1.188 -2.058 4.025) 4.674 16.789 ( 0.287 0.497 2.336) 2.405 16.851 ( 0.697 1.206 -2.045) 2.474 16.879 ( 0.384 0.665 -4.715) 4.777 17.231 ( -0.097 -0.168 0.206) 0.283 17.233 ( -0.091 -0.158 -0.085) 0.202 17.747 ( -3.867 -6.697 3.898) 8.660 17.833 ( -2.231 -3.864 -4.434) 6.290 ======================= Grid point 231 (36/42) ======================= q-point: ( 0.20 0.10 0.40) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 5.87e-04 5.87e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 Number of triplets: 250 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.995 ( 6.427 6.171 9.112) 12.745 1.058 ( 6.757 10.016 7.336) 14.135 1.230 ( 3.650 6.911 -9.621) 12.396 1.263 ( 5.923 7.878 -9.648) 13.792 1.841 ( 6.578 7.605 7.430) 12.503 1.887 ( -2.786 -1.596 2.738) 4.220 1.927 ( 2.746 -0.860 2.989) 4.149 2.011 ( -1.286 2.025 2.849) 3.725 2.062 ( 2.094 0.397 -3.604) 4.187 2.101 ( 1.324 3.075 -6.585) 7.387 2.153 ( 2.729 2.529 -0.257) 3.729 2.186 ( 1.541 -1.801 -2.744) 3.626 2.354 ( -2.278 -0.440 0.670) 2.415 2.371 ( -1.106 -0.298 -0.874) 1.441 2.426 ( -0.588 0.062 0.704) 0.920 2.450 ( 1.252 -0.428 -1.496) 1.997 2.620 ( 3.375 3.381 2.137) 5.234 2.658 ( 3.014 3.478 -1.499) 4.840 2.891 ( 0.367 0.395 2.168) 2.234 2.908 ( 0.961 0.375 0.688) 1.240 3.054 ( 0.180 0.476 0.692) 0.859 3.069 ( 0.410 0.737 -0.600) 1.035 3.291 ( -2.815 -2.724 8.946) 9.766 3.492 ( -3.714 -4.549 -9.960) 11.563 5.930 ( -0.833 0.002 2.281) 2.428 5.968 ( 0.249 -0.648 -0.363) 0.783 6.001 ( 0.093 1.078 -0.384) 1.148 6.024 ( 0.814 0.024 -1.653) 1.842 6.372 ( 1.856 2.204 0.828) 2.998 6.390 ( 1.757 2.119 -0.852) 2.882 8.831 ( -1.317 -1.468 -0.153) 1.978 8.833 ( -0.888 -1.103 -0.428) 1.479 9.133 ( -1.891 0.497 0.604) 2.046 9.146 ( -1.712 0.307 -0.611) 1.844 9.234 ( 3.134 -0.389 1.008) 3.315 9.256 ( 3.051 -0.164 -0.987) 3.211 9.742 ( -0.017 -0.695 2.073) 2.187 9.765 ( 0.589 1.280 -0.363) 1.455 9.829 ( -0.025 3.593 2.357) 4.297 9.899 ( 0.610 1.315 -3.958) 4.215 10.408 ( 0.573 0.233 3.744) 3.795 10.484 ( 0.580 -0.400 -3.515) 3.585 13.505 ( -1.015 2.069 2.631) 3.497 13.560 ( 0.033 0.988 -2.421) 2.615 13.793 ( 5.497 4.823 2.365) 7.686 13.836 ( 5.694 3.398 -1.372) 6.772 16.713 ( -2.130 -3.796 4.414) 6.199 16.793 ( -0.422 -0.639 -0.053) 0.768 16.863 ( -1.765 1.279 -3.002) 3.710 16.884 ( 0.056 1.659 -3.450) 3.828 17.227 ( -0.131 -0.201 0.186) 0.304 17.229 ( -0.145 -0.216 -0.076) 0.271 17.628 ( -3.040 -4.350 6.993) 8.779 17.767 ( -1.327 -3.437 -6.323) 7.318 ======================= Grid point 232 (37/42) ======================= q-point: ( 0.30 0.10 0.40) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 5.87e-04 5.87e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 Number of triplets: 250 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.166 ( 7.018 5.065 5.554) 10.283 1.254 ( 5.795 7.586 2.467) 9.859 1.356 ( 3.249 7.128 -4.482) 9.026 1.437 ( 3.586 10.347 -7.236) 13.126 1.790 ( -2.829 -3.474 2.229) 5.004 1.824 ( -2.454 -3.171 -0.579) 4.051 1.966 ( -3.177 -1.346 2.750) 4.412 2.012 ( -2.282 -2.813 -0.753) 3.699 2.053 ( -1.639 0.110 0.499) 1.717 2.106 ( -2.957 0.290 -3.015) 4.233 2.245 ( 7.553 3.751 4.162) 9.405 2.299 ( 1.876 -0.124 -1.023) 2.140 2.363 ( 0.199 3.313 1.101) 3.496 2.407 ( 6.842 4.576 -1.669) 8.399 2.443 ( 3.042 1.358 0.190) 3.337 2.484 ( 3.946 0.864 -2.812) 4.922 2.712 ( 3.560 2.795 1.928) 4.920 2.746 ( 3.606 2.540 -1.211) 4.574 2.909 ( 0.628 0.856 2.576) 2.786 2.942 ( 1.815 1.161 -0.453) 2.202 3.053 ( -0.295 -0.744 0.956) 1.247 3.072 ( -0.387 0.148 -0.777) 0.881 3.192 ( -5.172 -3.023 7.218) 9.380 3.355 ( -6.152 -5.867 -7.857) 11.576 5.916 ( -1.006 0.402 2.491) 2.716 5.964 ( -0.128 -0.201 -1.762) 1.778 6.013 ( 0.451 0.344 0.616) 0.837 6.038 ( 0.834 -0.131 -1.461) 1.687 6.422 ( 1.591 1.777 0.664) 2.476 6.437 ( 1.442 1.654 -0.718) 2.309 8.809 ( -0.368 -0.325 0.248) 0.550 8.818 ( -0.297 -0.291 -0.661) 0.780 9.107 ( -1.697 0.637 0.627) 1.918 9.120 ( -1.680 0.471 -0.580) 1.838 9.283 ( 3.619 -1.557 1.073) 4.083 9.305 ( 3.560 -1.719 -0.826) 4.039 9.729 ( 0.195 -1.835 2.323) 2.967 9.774 ( -0.043 -0.567 -1.715) 1.807 9.864 ( -1.572 6.071 1.572) 6.465 9.912 ( -1.466 3.405 -3.055) 4.804 10.420 ( 1.063 -0.688 3.410) 3.637 10.484 ( 0.727 -1.828 -2.568) 3.235 13.506 ( -1.820 3.062 2.977) 4.642 13.569 ( -0.913 2.309 -2.929) 3.840 13.916 ( 5.323 1.250 2.557) 6.036 13.959 ( 6.143 0.645 -1.338) 6.320 16.641 ( -1.853 -3.392 3.203) 5.020 16.740 ( -2.312 -4.724 -5.556) 7.651 16.851 ( -2.554 4.576 1.934) 5.586 16.906 ( -1.652 4.994 -2.688) 5.907 17.223 ( -0.110 -0.202 0.101) 0.251 17.225 ( -0.112 -0.172 -0.150) 0.254 17.569 ( 0.186 -3.273 8.204) 8.835 17.721 ( 0.346 -4.268 -6.420) 7.717 ======================= Grid point 233 (38/42) ======================= q-point: ( 0.40 0.10 0.40) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 5.87e-04 5.87e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 Number of triplets: 250 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.304 ( 3.760 2.649 2.769) 5.369 1.381 ( 3.225 1.834 -3.401) 5.032 1.457 ( -1.431 8.797 3.210) 9.473 1.562 ( -1.212 9.858 -5.690) 11.447 1.727 ( -0.642 -2.535 1.489) 3.009 1.763 ( -1.098 -2.676 -1.702) 3.356 1.900 ( -1.615 -1.775 2.837) 3.716 1.956 ( -0.427 -2.788 -2.027) 3.473 2.005 ( -3.248 1.245 1.941) 3.983 2.054 ( -2.892 1.349 -2.063) 3.800 2.305 ( 0.402 0.391 0.360) 0.666 2.312 ( 0.017 0.234 -0.172) 0.291 2.400 ( 0.661 0.628 1.530) 1.781 2.460 ( 0.773 -0.326 -3.556) 3.654 2.603 ( 8.190 2.145 2.381) 8.795 2.635 ( 7.425 0.858 -0.357) 7.483 2.773 ( 1.134 0.743 2.275) 2.648 2.812 ( 1.800 0.748 -1.480) 2.447 2.924 ( 0.494 0.532 2.956) 3.044 2.968 ( -0.152 -1.526 -0.216) 1.549 3.027 ( -0.317 -1.279 2.345) 2.690 3.071 ( -0.407 1.151 -0.796) 1.457 3.101 ( -2.159 1.208 2.067) 3.223 3.191 ( -6.422 -4.359 -5.456) 9.487 5.907 ( -0.754 0.770 2.661) 2.871 5.961 ( -0.292 0.312 -2.398) 2.436 6.021 ( 0.524 -0.487 1.067) 1.285 6.048 ( 0.440 -0.225 -1.421) 1.504 6.454 ( 0.464 0.988 0.496) 1.199 6.465 ( 0.403 0.856 -0.570) 1.105 8.806 ( 0.011 0.071 0.244) 0.255 8.813 ( -0.108 -0.081 -0.436) 0.456 9.092 ( -0.963 0.833 0.566) 1.393 9.103 ( -0.985 0.736 -0.490) 1.323 9.318 ( 2.759 -2.740 1.085) 4.037 9.335 ( 2.797 -3.202 -0.496) 4.280 9.720 ( 0.880 -1.830 1.290) 2.405 9.760 ( 0.372 -2.076 -2.357) 3.163 9.889 ( -3.255 7.075 1.252) 7.888 9.920 ( -3.225 6.088 -1.736) 7.105 10.428 ( 1.268 -1.790 2.798) 3.555 10.478 ( 1.212 -2.520 -1.878) 3.369 13.505 ( -2.097 3.554 3.226) 5.239 13.574 ( -1.639 3.071 -3.227) 4.747 13.987 ( 3.465 -2.120 2.927) 5.007 14.038 ( 3.884 -2.264 -1.823) 4.852 16.598 ( -0.145 -1.807 1.274) 2.216 16.664 ( -0.938 -3.505 -4.807) 6.023 16.855 ( -3.204 5.922 3.291) 7.495 16.921 ( -3.194 6.368 -2.763) 7.642 17.220 ( -0.007 -0.129 0.063) 0.143 17.223 ( -0.054 -0.050 -0.198) 0.212 17.557 ( 2.043 -3.781 7.567) 8.702 17.696 ( 2.007 -4.907 -5.687) 7.775 ======================= Grid point 241 (39/42) ======================= q-point: ( 0.20 0.20 0.40) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 5.87e-04 5.87e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 Number of triplets: 141 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.132 ( 4.430 7.673 5.718) 10.545 1.240 ( 4.482 7.763 -0.840) 9.003 1.375 ( 5.268 9.124 -1.985) 10.721 1.460 ( 6.223 10.778 -6.412) 14.000 1.797 ( -2.384 -4.129 2.298) 5.293 1.831 ( -2.418 -4.189 -0.437) 4.857 2.000 ( -2.570 -4.451 0.608) 5.176 2.018 ( -0.909 -1.575 1.570) 2.402 2.056 ( 1.943 3.365 2.249) 4.490 2.144 ( 0.338 0.586 -3.835) 3.894 2.196 ( 3.452 5.979 2.952) 7.508 2.260 ( 2.297 3.979 -2.826) 5.394 2.361 ( 1.465 2.538 0.734) 3.021 2.367 ( 0.485 0.840 -0.121) 0.977 2.447 ( 0.612 1.059 -0.467) 1.309 2.460 ( 1.052 1.822 -1.355) 2.502 2.690 ( 2.324 4.025 2.110) 5.104 2.725 ( 1.997 3.459 -1.272) 4.191 2.909 ( 0.677 1.173 1.974) 2.394 2.931 ( 1.029 1.782 -0.027) 2.058 3.051 ( -0.408 -0.707 1.171) 1.427 3.078 ( -0.039 -0.068 -1.223) 1.226 3.222 ( -2.374 -4.111 6.892) 8.369 3.378 ( -3.983 -6.899 -7.568) 10.988 5.933 ( 0.065 0.113 2.143) 2.147 5.959 ( -0.102 -0.177 -0.000) 0.204 6.020 ( -0.131 -0.227 -0.917) 0.953 6.021 ( 0.446 0.773 -1.319) 1.593 6.417 ( 1.328 2.301 0.687) 2.744 6.433 ( 1.227 2.125 -0.766) 2.571 8.811 ( -0.321 -0.555 0.203) 0.673 8.819 ( -0.240 -0.416 -0.657) 0.813 9.138 ( -0.166 -0.288 0.441) 0.552 9.147 ( -0.226 -0.391 -0.438) 0.629 9.229 ( 0.131 0.227 1.230) 1.257 9.252 ( 0.025 0.042 -0.859) 0.860 9.720 ( -0.713 -1.234 2.490) 2.869 9.773 ( -0.442 -0.766 -2.294) 2.459 9.916 ( 2.820 4.885 0.860) 5.705 9.942 ( 1.830 3.170 -1.796) 4.077 10.406 ( -0.285 -0.493 3.025) 3.078 10.463 ( -0.978 -1.693 -2.379) 3.079 13.554 ( 1.446 2.505 1.895) 3.457 13.590 ( 1.176 2.038 -1.368) 2.722 13.877 ( 2.015 3.491 0.773) 4.104 13.888 ( 1.234 2.137 -0.017) 2.468 16.639 ( -2.030 -3.516 3.124) 5.122 16.736 ( -2.544 -4.406 -5.569) 7.543 16.907 ( 1.865 3.231 1.517) 4.027 16.949 ( 2.479 4.293 -1.807) 5.276 17.222 ( -0.146 -0.253 0.183) 0.344 17.225 ( -0.110 -0.191 -0.091) 0.238 17.548 ( -2.221 -3.847 7.448) 8.673 17.689 ( -2.546 -4.409 -6.178) 8.006 ======================= Grid point 242 (40/42) ======================= q-point: ( 0.30 0.20 0.40) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 5.87e-04 5.87e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 Number of triplets: 250 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.278 ( 4.375 6.128 2.850) 8.051 1.360 ( 2.969 4.268 -4.425) 6.827 1.554 ( 2.641 11.046 3.301) 11.828 1.639 ( 2.682 7.538 -3.957) 8.926 1.730 ( -1.509 -0.916 0.693) 1.896 1.756 ( -1.565 -3.278 -1.322) 3.865 1.918 ( -2.214 -2.452 2.049) 3.887 1.958 ( -2.515 -2.140 -1.366) 3.573 2.075 ( -2.264 1.900 2.278) 3.732 2.118 ( -3.300 0.164 -1.516) 3.636 2.280 ( 1.891 -0.591 0.015) 1.981 2.289 ( 1.942 -1.125 -0.814) 2.388 2.403 ( 0.021 1.033 1.146) 1.543 2.432 ( 2.901 0.875 -1.122) 3.231 2.517 ( 4.273 3.694 0.212) 5.652 2.526 ( 5.652 2.818 -0.250) 6.320 2.761 ( 1.596 1.969 1.630) 3.013 2.785 ( 1.952 1.084 -0.743) 2.353 2.927 ( 0.207 0.883 1.927) 2.129 2.958 ( 0.339 0.092 -0.958) 1.020 3.031 ( -0.797 -0.730 1.952) 2.231 3.072 ( 0.316 0.032 -1.620) 1.651 3.149 ( -2.608 -1.384 3.810) 4.820 3.240 ( -4.746 -5.557 -4.415) 8.538 5.932 ( -0.840 1.141 2.167) 2.589 5.963 ( 0.528 0.013 -0.510) 0.734 6.011 ( -0.247 -0.681 0.241) 0.764 6.036 ( 0.648 -0.002 -1.929) 2.035 6.456 ( 0.843 1.577 0.458) 1.846 6.467 ( 0.703 1.316 -0.587) 1.603 8.807 ( 0.010 0.056 0.256) 0.262 8.814 ( -0.108 -0.127 -0.474) 0.503 9.125 ( -1.484 1.072 0.487) 1.895 9.134 ( -1.350 0.856 -0.357) 1.638 9.242 ( 2.335 -2.279 1.018) 3.418 9.258 ( 1.981 -2.673 -0.359) 3.346 9.702 ( -0.088 -0.908 1.277) 1.569 9.746 ( -0.768 -1.872 -2.759) 3.422 9.997 ( -0.566 7.045 0.687) 7.101 10.013 ( 0.541 6.336 -0.777) 6.407 10.389 ( 0.146 -2.464 2.180) 3.293 10.427 ( 0.273 -3.919 -1.384) 4.165 13.590 ( -1.734 5.342 2.270) 6.057 13.633 ( 0.028 4.105 -1.768) 4.470 13.907 ( 1.907 -2.202 1.777) 3.412 13.938 ( 3.929 -2.512 -1.199) 4.815 16.587 ( -0.826 -2.021 1.159) 2.472 16.651 ( -1.999 -4.055 -4.923) 6.684 16.970 ( -0.973 7.296 3.554) 8.174 17.033 ( -0.145 7.831 -2.116) 8.113 17.218 ( -0.016 -0.252 0.221) 0.335 17.223 ( -0.003 0.041 -0.213) 0.217 17.483 ( 0.076 -5.601 6.524) 8.599 17.606 ( 0.008 -7.450 -5.421) 9.213 ======================= Grid point 243 (41/42) ======================= q-point: ( 0.40 0.20 0.40) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 5.87e-04 5.87e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 Number of triplets: 141 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.359 ( -1.496 2.590 0.936) 3.134 1.407 ( -0.731 1.266 -3.572) 3.859 1.626 ( -3.085 5.343 3.265) 6.981 1.661 ( 1.156 -2.003 -0.154) 2.318 1.735 ( -0.939 1.626 -0.588) 1.967 1.749 ( -3.028 5.245 -1.742) 6.302 1.902 ( -1.927 3.337 0.272) 3.863 1.910 ( 0.610 -1.057 -0.475) 1.310 2.050 ( -1.641 2.842 1.864) 3.774 2.082 ( -0.451 0.782 -0.945) 1.307 2.292 ( 1.422 -2.463 0.039) 2.845 2.301 ( 0.966 -1.673 -0.892) 2.128 2.405 ( -0.533 0.924 1.080) 1.518 2.452 ( 0.013 -0.023 -3.137) 3.137 2.597 ( 1.373 -2.379 1.700) 3.230 2.612 ( 1.831 -3.172 0.443) 3.689 2.772 ( 0.121 -0.210 1.664) 1.682 2.800 ( 0.818 -1.416 -1.092) 1.966 2.935 ( -0.288 0.499 0.799) 0.985 2.950 ( 0.036 -0.062 -0.207) 0.219 3.026 ( -0.539 0.934 3.006) 3.193 3.096 ( -0.412 0.713 -2.550) 2.680 3.131 ( -0.063 0.110 0.175) 0.216 3.134 ( 0.044 -0.077 -0.628) 0.634 5.930 ( -0.873 1.511 2.249) 2.847 5.969 ( -0.210 0.363 -1.453) 1.512 6.004 ( 0.663 -1.148 1.368) 1.905 6.041 ( 0.208 -0.360 -2.164) 2.204 6.471 ( -0.420 0.727 0.295) 0.890 6.479 ( -0.292 0.506 -0.444) 0.734 8.808 ( -0.057 0.099 0.144) 0.184 8.812 ( 0.014 -0.023 -0.255) 0.257 9.117 ( -0.981 1.699 0.518) 2.029 9.126 ( -0.898 1.556 -0.329) 1.827 9.253 ( 2.010 -3.481 0.799) 4.098 9.262 ( 2.198 -3.808 0.010) 4.397 9.699 ( 0.294 -0.509 0.272) 0.648 9.727 ( 0.737 -1.277 -2.301) 2.733 10.028 ( -3.865 6.695 1.151) 7.816 10.053 ( -3.962 6.863 -1.148) 8.007 10.375 ( 1.922 -3.329 2.041) 4.352 10.408 ( 2.505 -4.339 -1.133) 5.137 13.601 ( -3.461 5.995 2.706) 7.432 13.656 ( -2.858 4.950 -2.414) 6.204 13.911 ( 3.032 -5.251 2.628) 6.608 13.960 ( 3.058 -5.297 -1.967) 6.424 16.573 ( 0.438 -0.759 -0.211) 0.901 16.610 ( 1.128 -1.953 -3.691) 4.325 17.000 ( -4.769 8.260 4.368) 10.490 17.074 ( -4.941 8.557 -2.340) 10.154 17.217 ( 0.117 -0.202 0.233) 0.330 17.224 ( -0.223 0.386 -0.416) 0.610 17.453 ( 3.710 -6.425 5.904) 9.482 17.566 ( 4.640 -8.037 -4.962) 10.524 ======================= Grid point 253 (42/42) ======================= q-point: ( 0.30 0.30 0.40) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 5.87e-04 5.87e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 Number of triplets: 140 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.386 ( 2.527 4.377 0.336) 5.066 1.423 ( 0.928 1.607 -3.141) 3.649 1.634 ( -1.247 -2.159 0.919) 2.657 1.651 ( -0.690 -1.195 -0.559) 1.489 1.772 ( 2.257 3.910 1.313) 4.702 1.796 ( 0.825 1.429 -0.994) 1.927 1.914 ( 1.914 3.316 3.734) 5.348 1.981 ( 2.494 4.319 -1.920) 5.344 2.073 ( -2.637 -4.568 1.522) 5.490 2.092 ( -0.650 -1.126 -0.562) 1.416 2.258 ( -0.517 -0.896 -1.417) 1.755 2.260 ( -0.512 -0.887 -1.543) 1.852 2.427 ( 0.620 1.074 0.804) 1.478 2.456 ( 0.664 1.151 -2.126) 2.507 2.560 ( 0.473 0.820 0.964) 1.351 2.561 ( 0.433 0.750 0.872) 1.229 2.775 ( -0.206 -0.357 0.480) 0.633 2.782 ( -0.454 -0.786 -0.262) 0.945 2.940 ( 0.310 0.537 0.205) 0.653 2.951 ( -0.249 -0.431 -0.816) 0.956 3.043 ( 0.944 1.634 2.643) 3.247 3.092 ( 1.067 1.848 -1.463) 2.587 3.127 ( -0.640 -1.108 0.990) 1.618 3.149 ( -2.121 -3.674 -0.669) 4.295 5.956 ( 0.616 1.067 1.720) 2.116 5.965 ( 0.230 0.399 0.222) 0.512 5.990 ( -0.760 -1.316 0.919) 1.776 6.037 ( 0.035 0.061 -2.816) 2.817 6.479 ( 0.432 0.748 0.130) 0.873 6.484 ( 0.222 0.385 -0.316) 0.545 8.809 ( 0.086 0.148 0.101) 0.199 8.812 ( -0.059 -0.102 -0.188) 0.222 9.144 ( 0.410 0.710 0.390) 0.908 9.150 ( 0.393 0.680 -0.161) 0.802 9.207 ( -0.613 -1.063 0.710) 1.418 9.214 ( -0.915 -1.585 0.150) 1.837 9.695 ( 0.104 0.181 -0.274) 0.344 9.714 ( -0.747 -1.294 -1.965) 2.469 10.109 ( 2.207 3.823 1.311) 4.606 10.137 ( 3.023 5.236 -1.261) 6.176 10.335 ( -1.497 -2.593 0.882) 3.121 10.343 ( -2.179 -3.775 0.036) 4.359 13.698 ( 2.779 4.814 1.514) 5.761 13.715 ( 2.274 3.939 -0.079) 4.549 13.836 ( -2.616 -4.531 1.807) 5.536 13.880 ( -1.526 -2.643 -2.358) 3.857 16.566 ( -0.055 -0.096 -0.858) 0.865 16.590 ( -1.212 -2.099 -3.146) 3.971 17.112 ( 3.668 6.353 5.405) 9.112 17.177 ( 2.503 4.336 -0.834) 5.076 17.211 ( -0.334 -0.579 0.837) 1.071 17.245 ( 2.312 4.004 -1.303) 4.804 17.367 ( -3.072 -5.320 3.618) 7.129 17.447 ( -4.623 -8.007 -4.762) 10.400 =================== 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 3/27000 10.0 97.924 97.924 78.920 0.000 0.000 0.000 3/27000 20.0 14.961 14.961 11.924 0.000 0.000 0.000 3/27000 30.0 7.208 7.208 5.781 0.000 0.000 0.000 3/27000 40.0 4.879 4.879 3.929 0.000 0.000 0.000 3/27000 50.0 3.759 3.759 3.033 0.000 0.000 0.000 3/27000 60.0 3.091 3.091 2.492 0.000 0.000 0.000 3/27000 70.0 2.644 2.644 2.126 0.000 0.000 0.000 3/27000 80.0 2.326 2.326 1.861 0.000 0.000 0.000 3/27000 90.0 2.089 2.089 1.660 0.000 0.000 0.000 3/27000 100.0 1.907 1.907 1.504 0.000 0.000 0.000 3/27000 110.0 1.762 1.762 1.378 0.000 0.000 0.000 3/27000 120.0 1.643 1.643 1.275 0.000 0.000 0.000 3/27000 130.0 1.544 1.544 1.189 0.000 0.000 0.000 3/27000 140.0 1.460 1.460 1.117 0.000 0.000 0.000 3/27000 150.0 1.387 1.387 1.054 0.000 0.000 0.000 3/27000 160.0 1.323 1.323 1.000 0.000 0.000 0.000 3/27000 170.0 1.266 1.266 0.952 -0.000 0.000 0.000 3/27000 180.0 1.215 1.215 0.909 -0.000 0.000 0.000 3/27000 190.0 1.168 1.168 0.871 -0.000 0.000 0.000 3/27000 200.0 1.126 1.126 0.837 -0.000 0.000 0.000 3/27000 210.0 1.087 1.087 0.805 -0.000 0.000 0.000 3/27000 220.0 1.051 1.051 0.777 -0.000 0.000 0.000 3/27000 230.0 1.017 1.017 0.750 -0.000 0.000 0.000 3/27000 240.0 0.986 0.986 0.726 -0.000 0.000 0.000 3/27000 250.0 0.957 0.957 0.703 -0.000 0.000 0.000 3/27000 260.0 0.929 0.929 0.682 -0.000 0.000 0.000 3/27000 270.0 0.903 0.903 0.662 -0.000 0.000 0.000 3/27000 280.0 0.879 0.879 0.643 -0.000 0.000 0.000 3/27000 290.0 0.856 0.856 0.626 -0.000 0.000 0.000 3/27000 300.0 0.834 0.834 0.609 -0.000 0.000 0.000 3/27000 310.0 0.814 0.814 0.594 -0.000 0.000 0.000 3/27000 320.0 0.794 0.794 0.579 -0.000 0.000 0.000 3/27000 330.0 0.775 0.775 0.565 -0.000 0.000 0.000 3/27000 340.0 0.757 0.757 0.551 -0.000 0.000 0.000 3/27000 350.0 0.740 0.740 0.539 -0.000 0.000 0.000 3/27000 360.0 0.724 0.724 0.526 -0.000 0.000 0.000 3/27000 370.0 0.708 0.708 0.515 -0.000 0.000 0.000 3/27000 380.0 0.694 0.694 0.504 -0.000 0.000 0.000 3/27000 390.0 0.679 0.679 0.493 -0.000 0.000 0.000 3/27000 400.0 0.666 0.666 0.483 -0.000 0.000 0.000 3/27000 410.0 0.652 0.652 0.473 -0.000 0.000 0.000 3/27000 420.0 0.640 0.640 0.464 -0.000 0.000 0.000 3/27000 430.0 0.628 0.628 0.455 -0.000 0.000 0.000 3/27000 440.0 0.616 0.616 0.446 -0.000 0.000 0.000 3/27000 450.0 0.605 0.605 0.438 -0.000 0.000 0.000 3/27000 460.0 0.594 0.594 0.429 -0.000 0.000 0.000 3/27000 470.0 0.583 0.583 0.422 -0.000 0.000 0.000 3/27000 480.0 0.573 0.573 0.414 -0.000 0.000 0.000 3/27000 490.0 0.563 0.563 0.407 -0.000 0.000 0.000 3/27000 500.0 0.554 0.554 0.400 -0.000 0.000 0.000 3/27000 510.0 0.545 0.545 0.393 -0.000 0.000 0.000 3/27000 520.0 0.536 0.536 0.387 -0.000 0.000 0.000 3/27000 530.0 0.527 0.527 0.380 -0.000 0.000 0.000 3/27000 540.0 0.519 0.519 0.374 -0.000 0.000 0.000 3/27000 550.0 0.511 0.511 0.368 -0.000 0.000 0.000 3/27000 560.0 0.503 0.503 0.363 -0.000 0.000 0.000 3/27000 570.0 0.496 0.496 0.357 -0.000 0.000 0.000 3/27000 580.0 0.488 0.488 0.352 -0.000 0.000 0.000 3/27000 590.0 0.481 0.481 0.347 -0.000 0.000 0.000 3/27000 600.0 0.474 0.474 0.341 -0.000 0.000 0.000 3/27000 610.0 0.468 0.468 0.337 -0.000 0.000 0.000 3/27000 620.0 0.461 0.461 0.332 -0.000 0.000 0.000 3/27000 630.0 0.455 0.455 0.327 -0.000 0.000 0.000 3/27000 640.0 0.449 0.449 0.323 -0.000 0.000 0.000 3/27000 650.0 0.443 0.443 0.318 -0.000 0.000 0.000 3/27000 660.0 0.437 0.437 0.314 -0.000 0.000 0.000 3/27000 670.0 0.431 0.431 0.310 -0.000 0.000 0.000 3/27000 680.0 0.426 0.426 0.306 -0.000 0.000 0.000 3/27000 690.0 0.420 0.420 0.302 -0.000 0.000 0.000 3/27000 700.0 0.415 0.415 0.298 -0.000 0.000 0.000 3/27000 710.0 0.410 0.410 0.294 -0.000 0.000 0.000 3/27000 720.0 0.405 0.405 0.290 -0.000 0.000 0.000 3/27000 730.0 0.400 0.400 0.287 -0.000 0.000 0.000 3/27000 740.0 0.395 0.395 0.283 -0.000 0.000 0.000 3/27000 750.0 0.390 0.390 0.280 -0.000 0.000 0.000 3/27000 760.0 0.386 0.386 0.277 -0.000 0.000 0.000 3/27000 770.0 0.381 0.381 0.273 -0.000 0.000 0.000 3/27000 780.0 0.377 0.377 0.270 -0.000 0.000 0.000 3/27000 790.0 0.373 0.373 0.267 -0.000 0.000 0.000 3/27000 800.0 0.369 0.369 0.264 -0.000 0.000 0.000 3/27000 810.0 0.365 0.365 0.261 -0.000 0.000 0.000 3/27000 820.0 0.361 0.361 0.258 -0.000 0.000 0.000 3/27000 830.0 0.357 0.357 0.255 -0.000 0.000 0.000 3/27000 840.0 0.353 0.353 0.253 -0.000 0.000 0.000 3/27000 850.0 0.349 0.349 0.250 -0.000 0.000 0.000 3/27000 860.0 0.346 0.346 0.247 -0.000 0.000 0.000 3/27000 870.0 0.342 0.342 0.245 -0.000 0.000 0.000 3/27000 880.0 0.339 0.339 0.242 -0.000 0.000 0.000 3/27000 890.0 0.335 0.335 0.240 -0.000 0.000 0.000 3/27000 900.0 0.332 0.332 0.237 -0.000 0.000 0.000 3/27000 910.0 0.329 0.329 0.235 -0.000 0.000 0.000 3/27000 920.0 0.325 0.325 0.232 -0.000 0.000 0.000 3/27000 930.0 0.322 0.322 0.230 -0.000 0.000 0.000 3/27000 940.0 0.319 0.319 0.228 -0.000 0.000 0.000 3/27000 950.0 0.316 0.316 0.226 -0.000 0.000 0.000 3/27000 960.0 0.313 0.313 0.224 -0.000 0.000 0.000 3/27000 970.0 0.310 0.310 0.221 -0.000 0.000 0.000 3/27000 980.0 0.307 0.307 0.219 -0.000 0.000 0.000 3/27000 990.0 0.305 0.305 0.217 -0.000 0.000 0.000 3/27000 1000.0 0.302 0.302 0.215 -0.000 0.000 0.000 3/27000 Thermal conductivity related properties were written into "kappa-m10105.hdf5". Summary of calculation was written in "phono3py.yaml". -------------------------[time 2026-01-08 00:23:16]------------------------- _ ___ _ __ __| | / _ \ '_ \ / _` | | __/ | | | (_| | \___|_| |_|\__,_|