# Fileset [LTC-calc.log](https://mdr.nims.go.jp/filesets/2dee1776-c7d4-444e-aa6f-a3a2826686f1/download) ## Creator [Atsushi Togo](https://orcid.org/0000-0001-8393-9766) ## Rights Creative Commons Attribution 4.0 International[Creative Commons BY Attribution 4.0 International](https://creativecommons.org/licenses/by/4.0/) ## Other metadata [First-principles lattice thermal conductivity calculation for YbBr2 / Pbcn (60) / materials id 571232](https://mdr.nims.go.jp/datasets/47e22f8e-462c-4ae0-88fd-248d3378297f) ## Fulltext ------------------------------------ calculate fc2 ------------------------------------ _ _ __ | |__ ___ _ __ ___ _ __ _ _ | '_ \| '_ \ / _ \| '_ \ / _ \ | '_ \| | | | | |_) | | | | (_) | | | | (_) || |_) | |_| | | .__/|_| |_|\___/|_| |_|\___(_) .__/ \__, | |_| |_| |___/ 2.47.1-------------------------[time 2026-01-08 19:18:33]-------------------------Compiled with OpenMP support (max 128 threads).Running in phonopy.load mode.Python version 3.14.2Spglib version 2.6.1Crystal structure was read from "phonopy_mlp_eval_fc2_dataset.yaml.xz".Unit of length: angstromSettings: Supercell: [3 2 2] Primitive matrix: [1. 0. 0.] [0. 1. 0.] [0. 0. 1.]Spacegroup: Pbcn (60)Number of symmetry operations in supercell: 96------------------------------ primitive cell ------------------------------Lattice vectors: a 6.489698440000000 0.000000000000000 0.000000000000000 b 0.000000000000000 7.939620770000000 0.000000000000000 c 0.000000000000000 0.000000000000000 7.110554990000000Atomic positions (fractional): *1 Yb 0.00000000000000 0.64642374147968 0.25000000000000 173.054 2 Yb 0.50000000000000 0.14642374147968 0.25000000000000 173.054 3 Yb 0.50000000000000 0.85357625852032 0.75000000000000 173.054 4 Yb 0.00000000000000 0.35357625852032 0.75000000000000 173.054 *5 Br 0.75745161757069 0.60961221126080 0.92175917575145 79.904 6 Br 0.25745161757069 0.89038778873920 0.07824082424855 79.904 7 Br 0.74254838242931 0.10961221126080 0.92175917575145 79.904 8 Br 0.24254838242931 0.60961221126080 0.57824082424855 79.904 9 Br 0.24254838242931 0.39038778873920 0.07824082424855 79.904 10 Br 0.75745161757069 0.39038778873920 0.42175917575145 79.904 11 Br 0.74254838242931 0.89038778873920 0.42175917575145 79.904 12 Br 0.25745161757069 0.10961221126080 0.57824082424855 79.904-------------------------------- unit cell ---------------------------------Lattice vectors: a 6.489698440000000 0.000000000000000 0.000000000000000 b 0.000000000000000 7.939620770000000 0.000000000000000 c 0.000000000000000 0.000000000000000 7.110554990000000Atomic positions (fractional): *1 Yb 0.00000000000000 0.64642374147968 0.25000000000000 173.054 > 1 2 Yb 0.50000000000000 0.14642374147968 0.25000000000000 173.054 > 2 3 Yb 0.50000000000000 0.85357625852032 0.75000000000000 173.054 > 3 4 Yb 0.00000000000000 0.35357625852032 0.75000000000000 173.054 > 4 *5 Br 0.75745161757069 0.60961221126080 0.92175917575145 79.904 > 5 6 Br 0.25745161757069 0.89038778873920 0.07824082424855 79.904 > 6 7 Br 0.74254838242931 0.10961221126080 0.92175917575145 79.904 > 7 8 Br 0.24254838242931 0.60961221126080 0.57824082424855 79.904 > 8 9 Br 0.24254838242931 0.39038778873920 0.07824082424855 79.904 > 9 10 Br 0.75745161757069 0.39038778873920 0.42175917575145 79.904 > 10 11 Br 0.74254838242931 0.89038778873920 0.42175917575145 79.904 > 11 12 Br 0.25745161757069 0.10961221126080 0.57824082424855 79.904 > 12-------------------------------- super cell --------------------------------Lattice vectors: a 19.469095320000001 0.000000000000000 0.000000000000000 b 0.000000000000000 15.879241540000001 0.000000000000000 c 0.000000000000000 0.000000000000000 14.221109980000000Atomic positions (fractional): *1 Yb 0.00000000000000 0.32321187073984 0.12500000000000 173.054 > 1 2 Yb 0.33333333333333 0.32321187073984 0.12500000000000 173.054 > 1 3 Yb 0.66666666666667 0.32321187073984 0.12500000000000 173.054 > 1 4 Yb 0.00000000000000 0.82321187073984 0.12500000000000 173.054 > 1 5 Yb 0.33333333333333 0.82321187073984 0.12500000000000 173.054 > 1 6 Yb 0.66666666666667 0.82321187073984 0.12500000000000 173.054 > 1 7 Yb 0.00000000000000 0.32321187073984 0.62500000000000 173.054 > 1 8 Yb 0.33333333333333 0.32321187073984 0.62500000000000 173.054 > 1 9 Yb 0.66666666666667 0.32321187073984 0.62500000000000 173.054 > 1 10 Yb 0.00000000000000 0.82321187073984 0.62500000000000 173.054 > 1 11 Yb 0.33333333333333 0.82321187073984 0.62500000000000 173.054 > 1 12 Yb 0.66666666666667 0.82321187073984 0.62500000000000 173.054 > 1 13 Yb 0.16666666666667 0.07321187073984 0.12500000000000 173.054 > 2 14 Yb 0.50000000000000 0.07321187073984 0.12500000000000 173.054 > 2 15 Yb 0.83333333333333 0.07321187073984 0.12500000000000 173.054 > 2 16 Yb 0.16666666666667 0.57321187073984 0.12500000000000 173.054 > 2 17 Yb 0.50000000000000 0.57321187073984 0.12500000000000 173.054 > 2 18 Yb 0.83333333333333 0.57321187073984 0.12500000000000 173.054 > 2 19 Yb 0.16666666666667 0.07321187073984 0.62500000000000 173.054 > 2 20 Yb 0.50000000000000 0.07321187073984 0.62500000000000 173.054 > 2 21 Yb 0.83333333333333 0.07321187073984 0.62500000000000 173.054 > 2 22 Yb 0.16666666666667 0.57321187073984 0.62500000000000 173.054 > 2 23 Yb 0.50000000000000 0.57321187073984 0.62500000000000 173.054 > 2 24 Yb 0.83333333333333 0.57321187073984 0.62500000000000 173.054 > 2 25 Yb 0.16666666666667 0.42678812926016 0.37500000000000 173.054 > 3 26 Yb 0.50000000000000 0.42678812926016 0.37500000000000 173.054 > 3 27 Yb 0.83333333333333 0.42678812926016 0.37500000000000 173.054 > 3 28 Yb 0.16666666666667 0.92678812926016 0.37500000000000 173.054 > 3 29 Yb 0.50000000000000 0.92678812926016 0.37500000000000 173.054 > 3 30 Yb 0.83333333333333 0.92678812926016 0.37500000000000 173.054 > 3 31 Yb 0.16666666666667 0.42678812926016 0.87500000000000 173.054 > 3 32 Yb 0.50000000000000 0.42678812926016 0.87500000000000 173.054 > 3 33 Yb 0.83333333333333 0.42678812926016 0.87500000000000 173.054 > 3 34 Yb 0.16666666666667 0.92678812926016 0.87500000000000 173.054 > 3 35 Yb 0.50000000000000 0.92678812926016 0.87500000000000 173.054 > 3 36 Yb 0.83333333333333 0.92678812926016 0.87500000000000 173.054 > 3 37 Yb 0.00000000000000 0.17678812926016 0.37500000000000 173.054 > 4 38 Yb 0.33333333333333 0.17678812926016 0.37500000000000 173.054 > 4 39 Yb 0.66666666666667 0.17678812926016 0.37500000000000 173.054 > 4 40 Yb 0.00000000000000 0.67678812926016 0.37500000000000 173.054 > 4 41 Yb 0.33333333333333 0.67678812926016 0.37500000000000 173.054 > 4 42 Yb 0.66666666666667 0.67678812926016 0.37500000000000 173.054 > 4 43 Yb 0.00000000000000 0.17678812926016 0.87500000000000 173.054 > 4 44 Yb 0.33333333333333 0.17678812926016 0.87500000000000 173.054 > 4 45 Yb 0.66666666666667 0.17678812926016 0.87500000000000 173.054 > 4 46 Yb 0.00000000000000 0.67678812926016 0.87500000000000 173.054 > 4 47 Yb 0.33333333333333 0.67678812926016 0.87500000000000 173.054 > 4 48 Yb 0.66666666666667 0.67678812926016 0.87500000000000 173.054 > 4 *49 Br 0.25248387252356 0.30480610563040 0.46087958787573 79.904 > 5 50 Br 0.58581720585690 0.30480610563040 0.46087958787573 79.904 > 5 51 Br 0.91915053919023 0.30480610563040 0.46087958787573 79.904 > 5 52 Br 0.25248387252356 0.80480610563040 0.46087958787573 79.904 > 5 53 Br 0.58581720585690 0.80480610563040 0.46087958787573 79.904 > 5 54 Br 0.91915053919023 0.80480610563040 0.46087958787573 79.904 > 5 55 Br 0.25248387252356 0.30480610563040 0.96087958787573 79.904 > 5 56 Br 0.58581720585690 0.30480610563040 0.96087958787573 79.904 > 5 57 Br 0.91915053919023 0.30480610563040 0.96087958787573 79.904 > 5 58 Br 0.25248387252356 0.80480610563040 0.96087958787573 79.904 > 5 59 Br 0.58581720585690 0.80480610563040 0.96087958787573 79.904 > 5 60 Br 0.91915053919023 0.80480610563040 0.96087958787573 79.904 > 5 61 Br 0.08581720585690 0.44519389436960 0.03912041212428 79.904 > 6 62 Br 0.41915053919023 0.44519389436960 0.03912041212428 79.904 > 6 63 Br 0.75248387252356 0.44519389436960 0.03912041212428 79.904 > 6 64 Br 0.08581720585690 0.94519389436960 0.03912041212428 79.904 > 6 65 Br 0.41915053919023 0.94519389436960 0.03912041212428 79.904 > 6 66 Br 0.75248387252356 0.94519389436960 0.03912041212428 79.904 > 6 67 Br 0.08581720585690 0.44519389436960 0.53912041212427 79.904 > 6 68 Br 0.41915053919023 0.44519389436960 0.53912041212427 79.904 > 6 69 Br 0.75248387252356 0.44519389436960 0.53912041212427 79.904 > 6 70 Br 0.08581720585690 0.94519389436960 0.53912041212427 79.904 > 6 71 Br 0.41915053919023 0.94519389436960 0.53912041212427 79.904 > 6 72 Br 0.75248387252356 0.94519389436960 0.53912041212427 79.904 > 6 73 Br 0.24751612747644 0.05480610563040 0.46087958787573 79.904 > 7 74 Br 0.58084946080977 0.05480610563040 0.46087958787573 79.904 > 7 75 Br 0.91418279414310 0.05480610563040 0.46087958787573 79.904 > 7 76 Br 0.24751612747644 0.55480610563040 0.46087958787573 79.904 > 7 77 Br 0.58084946080977 0.55480610563040 0.46087958787573 79.904 > 7 78 Br 0.91418279414310 0.55480610563040 0.46087958787573 79.904 > 7 79 Br 0.24751612747644 0.05480610563040 0.96087958787573 79.904 > 7 80 Br 0.58084946080977 0.05480610563040 0.96087958787573 79.904 > 7 81 Br 0.91418279414310 0.05480610563040 0.96087958787573 79.904 > 7 82 Br 0.24751612747644 0.55480610563040 0.96087958787573 79.904 > 7 83 Br 0.58084946080977 0.55480610563040 0.96087958787573 79.904 > 7 84 Br 0.91418279414310 0.55480610563040 0.96087958787573 79.904 > 7 85 Br 0.08084946080977 0.30480610563040 0.28912041212427 79.904 > 8 86 Br 0.41418279414310 0.30480610563040 0.28912041212427 79.904 > 8 87 Br 0.74751612747644 0.30480610563040 0.28912041212427 79.904 > 8 88 Br 0.08084946080977 0.80480610563040 0.28912041212427 79.904 > 8 89 Br 0.41418279414310 0.80480610563040 0.28912041212427 79.904 > 8 90 Br 0.74751612747644 0.80480610563040 0.28912041212427 79.904 > 8 91 Br 0.08084946080977 0.30480610563040 0.78912041212427 79.904 > 8 92 Br 0.41418279414310 0.30480610563040 0.78912041212427 79.904 > 8 93 Br 0.74751612747644 0.30480610563040 0.78912041212427 79.904 > 8 94 Br 0.08084946080977 0.80480610563040 0.78912041212427 79.904 > 8 95 Br 0.41418279414310 0.80480610563040 0.78912041212427 79.904 > 8 96 Br 0.74751612747644 0.80480610563040 0.78912041212427 79.904 > 8 97 Br 0.08084946080977 0.19519389436960 0.03912041212428 79.904 > 9 98 Br 0.41418279414310 0.19519389436960 0.03912041212428 79.904 > 9 99 Br 0.74751612747644 0.19519389436960 0.03912041212428 79.904 > 9 100 Br 0.08084946080977 0.69519389436960 0.03912041212428 79.904 > 9 101 Br 0.41418279414310 0.69519389436960 0.03912041212428 79.904 > 9 102 Br 0.74751612747644 0.69519389436960 0.03912041212428 79.904 > 9 103 Br 0.08084946080977 0.19519389436960 0.53912041212427 79.904 > 9 104 Br 0.41418279414310 0.19519389436960 0.53912041212427 79.904 > 9 105 Br 0.74751612747644 0.19519389436960 0.53912041212427 79.904 > 9 106 Br 0.08084946080977 0.69519389436960 0.53912041212427 79.904 > 9 107 Br 0.41418279414310 0.69519389436960 0.53912041212427 79.904 > 9 108 Br 0.74751612747644 0.69519389436960 0.53912041212427 79.904 > 9 109 Br 0.25248387252356 0.19519389436960 0.21087958787572 79.904 > 10 110 Br 0.58581720585690 0.19519389436960 0.21087958787572 79.904 > 10 111 Br 0.91915053919023 0.19519389436960 0.21087958787572 79.904 > 10 112 Br 0.25248387252356 0.69519389436960 0.21087958787572 79.904 > 10 113 Br 0.58581720585690 0.69519389436960 0.21087958787572 79.904 > 10 114 Br 0.91915053919023 0.69519389436960 0.21087958787572 79.904 > 10 115 Br 0.25248387252356 0.19519389436960 0.71087958787573 79.904 > 10 116 Br 0.58581720585690 0.19519389436960 0.71087958787573 79.904 > 10 117 Br 0.91915053919023 0.19519389436960 0.71087958787573 79.904 > 10 118 Br 0.25248387252356 0.69519389436960 0.71087958787573 79.904 > 10 119 Br 0.58581720585690 0.69519389436960 0.71087958787573 79.904 > 10 120 Br 0.91915053919023 0.69519389436960 0.71087958787573 79.904 > 10 121 Br 0.24751612747644 0.44519389436960 0.21087958787572 79.904 > 11 122 Br 0.58084946080977 0.44519389436960 0.21087958787572 79.904 > 11 123 Br 0.91418279414310 0.44519389436960 0.21087958787572 79.904 > 11 124 Br 0.24751612747644 0.94519389436960 0.21087958787572 79.904 > 11 125 Br 0.58084946080977 0.94519389436960 0.21087958787572 79.904 > 11 126 Br 0.91418279414310 0.94519389436960 0.21087958787572 79.904 > 11 127 Br 0.24751612747644 0.44519389436960 0.71087958787573 79.904 > 11 128 Br 0.58084946080977 0.44519389436960 0.71087958787573 79.904 > 11 129 Br 0.91418279414310 0.44519389436960 0.71087958787573 79.904 > 11 130 Br 0.24751612747644 0.94519389436960 0.71087958787573 79.904 > 11 131 Br 0.58084946080977 0.94519389436960 0.71087958787573 79.904 > 11 132 Br 0.91418279414310 0.94519389436960 0.71087958787573 79.904 > 11 133 Br 0.08581720585690 0.05480610563040 0.28912041212427 79.904 > 12 134 Br 0.41915053919023 0.05480610563040 0.28912041212427 79.904 > 12 135 Br 0.75248387252356 0.05480610563040 0.28912041212427 79.904 > 12 136 Br 0.08581720585690 0.55480610563040 0.28912041212427 79.904 > 12 137 Br 0.41915053919023 0.55480610563040 0.28912041212427 79.904 > 12 138 Br 0.75248387252356 0.55480610563040 0.28912041212427 79.904 > 12 139 Br 0.08581720585690 0.05480610563040 0.78912041212427 79.904 > 12 140 Br 0.41915053919023 0.05480610563040 0.78912041212427 79.904 > 12 141 Br 0.75248387252356 0.05480610563040 0.78912041212427 79.904 > 12 142 Br 0.08581720585690 0.55480610563040 0.78912041212427 79.904 > 12 143 Br 0.41915053919023 0.55480610563040 0.78912041212427 79.904 > 12 144 Br 0.75248387252356 0.55480610563040 0.78912041212427 79.904 > 12----------------------------------------------------------------------------NAC parameters were read from "phonopy_mlp_eval_fc2_dataset.yaml.xz".--------------------------- Dielectric constant ---------------------------- 3.3899793 0.0000000 0.0000000 0.0000000 3.4340597 0.0000000 0.0000000 0.0000000 3.4538054-------------------------- Born effective charges -------------------------- 1 Yb 2.3402881 0.0000000 -0.1411787 0.0000000 2.4557204 -0.0000000 -0.0385400 0.0000000 2.5297542 2 Yb 2.3402881 0.0000000 0.1411787 0.0000000 2.4557204 -0.0000000 0.0385400 0.0000000 2.5297542 3 Yb 2.3402881 0.0000000 0.1411787 0.0000000 2.4557204 -0.0000000 0.0385400 0.0000000 2.5297542 4 Yb 2.3402881 0.0000000 -0.1411787 0.0000000 2.4557204 -0.0000000 -0.0385400 0.0000000 2.5297542 5 Br -1.1701441 0.5053778 -0.3310050 0.5155805 -1.2278602 -0.0194947 -0.3255338 -0.0510029 -1.2648771 6 Br -1.1701441 -0.5053778 0.3310050 -0.5155805 -1.2278602 -0.0194947 0.3255338 -0.0510029 -1.2648771 7 Br -1.1701441 -0.5053778 0.3310050 -0.5155805 -1.2278602 -0.0194947 0.3255338 -0.0510029 -1.2648771 8 Br -1.1701441 -0.5053778 -0.3310050 -0.5155805 -1.2278602 0.0194947 -0.3255338 0.0510029 -1.2648771 9 Br -1.1701441 0.5053778 -0.3310050 0.5155805 -1.2278602 -0.0194947 -0.3255338 -0.0510029 -1.2648771 10 Br -1.1701441 -0.5053778 -0.3310050 -0.5155805 -1.2278602 0.0194947 -0.3255338 0.0510029 -1.2648771 11 Br -1.1701441 0.5053778 0.3310050 0.5155805 -1.2278602 0.0194947 0.3255338 0.0510029 -1.2648771 12 Br -1.1701441 0.5053778 0.3310050 0.5155805 -1.2278602 0.0194947 0.3255338 0.0510029 -1.2648771----------------------------------------------------------------------------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: 432/432Permutation basis: 8352/8352Construct permutation basis matrix.Finding block diagonal structure in projector.Using scipy connected_components.Rank of projector: 1046Number of blocks in projector: 1046Finding block diagonal structure in projector.Using scipy connected_components.Number of blocks in projector (Sum rule): 6--- Eigsh_solver_block: 1 / 6 ---Block_size: 220Use standard eigh solver.--- Eigsh_solver_block: 2 / 6 ---Block_size: 212Use standard eigh solver.--- Eigsh_solver_block: 3 / 6 ---Block_size: 212Use standard eigh solver.--- Eigsh_solver_block: 4 / 6 ---Block_size: 134Use standard eigh solver.--- Eigsh_solver_block: 5 / 6 ---Block_size: 134Use standard eigh solver.--- Eigsh_solver_block: 6 / 6 ---Block_size: 134Use standard eigh solver.Tree of FC basis block matrices:- (1046, 1032), data: False|-- (134, 132), data: True|-- (134, 132), data: True|-- (134, 132), data: True|-- (212, 210), data: True|-- (212, 210), data: True|-- (220, 216), data: True-----Solver_atoms: 1 -- 144 / 144Time (Solver_compr_matrix_reshape): 0.005Solver_block: 100 / 240 - Time: 1.506Solver_block: 200 / 240 - Time: 1.580Solver_block: 240 / 240 - Time: 0.692Solver: Calculate X.T @ X and X.T @ y (disp @ compr @ eigvecs).T @ (disp @ compr @ eigvecs): 3.806--------------------------------- Symfc end --------------------------------Max drift of force constants: -0.00000000 (zx) -0.00000000 (zx) Permutation basis: 432/432Permutation basis: 8352/8352Construct permutation basis matrix.Finding block diagonal structure in projector.Using scipy connected_components.Rank of projector: 1046Number of blocks in projector: 1046Finding block diagonal structure in projector.Using scipy connected_components.Number of blocks in projector (Sum rule): 6--- Eigsh_solver_block: 1 / 6 ---Block_size: 220Use standard eigh solver.--- Eigsh_solver_block: 2 / 6 ---Block_size: 212Use standard eigh solver.--- Eigsh_solver_block: 3 / 6 ---Block_size: 212Use standard eigh solver.--- Eigsh_solver_block: 4 / 6 ---Block_size: 134Use standard eigh solver.--- Eigsh_solver_block: 5 / 6 ---Block_size: 134Use standard eigh solver.--- Eigsh_solver_block: 6 / 6 ---Block_size: 134Use standard eigh solver.Tree of FC basis block matrices:- (1046, 1032), data: False|-- (134, 132), data: True|-- (134, 132), data: True|-- (134, 132), data: True|-- (212, 210), data: True|-- (212, 210), data: True|-- (220, 216), data: TrueMax drift after symmetrization by symfc projector: 0.00000000 (zx) 0.00000000 (zx) 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 19:18:50]------------------------- _ ___ _ __ __| | / _ \ '_ \ / _` | | __/ | | | (_| | \___|_| |_|\__,_|---------------------------------- calculate fc3 ----------------------------------- _ _____ _ __ | |__ ___ _ __ ___|___ / _ __ _ _ | '_ \| '_ \ / _ \| '_ \ / _ \ |_ \| '_ \| | | | | |_) | | | | (_) | | | | (_) |__) | |_) | |_| | | .__/|_| |_|\___/|_| |_|\___/____/| .__/ \__, | |_| |_| |___/ 3.23.0-------------------------[time 2026-01-08 19:18:51]-------------------------Compiled with OpenMP support (max 128 threads).Running in phono3py.load mode.Python version 3.14.2Spglib version 2.6.1----------------------------- General settings -----------------------------Run mode: force constantsHDF5 data compression filter: gzipCrystal structure was read from "phono3py_mlp_eval_fc3_disp.yaml.xz".Supercell (dim): [3 2 2]Primitive matrix: [1. 0. 0.] [0. 1. 0.] [0. 0. 1.]Spacegroup: Pbcn (60)------------------------------ primitive cell ------------------------------Lattice vectors: a 6.489698440000000 0.000000000000000 0.000000000000000 b 0.000000000000000 7.939620770000000 0.000000000000000 c 0.000000000000000 0.000000000000000 7.110554990000000Atomic positions (fractional): 1 Yb 0.00000000000000 0.64642374147968 0.25000000000000 173.054 2 Yb 0.50000000000000 0.14642374147968 0.25000000000000 173.054 3 Yb 0.50000000000000 0.85357625852032 0.75000000000000 173.054 4 Yb 0.00000000000000 0.35357625852032 0.75000000000000 173.054 5 Br 0.75745161757069 0.60961221126080 0.92175917575145 79.904 6 Br 0.25745161757069 0.89038778873920 0.07824082424855 79.904 7 Br 0.74254838242931 0.10961221126080 0.92175917575145 79.904 8 Br 0.24254838242931 0.60961221126080 0.57824082424855 79.904 9 Br 0.24254838242931 0.39038778873920 0.07824082424855 79.904 10 Br 0.75745161757069 0.39038778873920 0.42175917575145 79.904 11 Br 0.74254838242931 0.89038778873920 0.42175917575145 79.904 12 Br 0.25745161757069 0.10961221126080 0.57824082424855 79.904-------------------------------- supercell ---------------------------------Lattice vectors: a 19.469095320000001 0.000000000000000 0.000000000000000 b 0.000000000000000 15.879241540000001 0.000000000000000 c 0.000000000000000 0.000000000000000 14.221109980000000Atomic positions (fractional): 1 Yb 0.00000000000000 0.32321187073984 0.12500000000000 173.054 > 1 2 Yb 0.33333333333333 0.32321187073984 0.12500000000000 173.054 > 1 3 Yb 0.66666666666667 0.32321187073984 0.12500000000000 173.054 > 1 4 Yb 0.00000000000000 0.82321187073984 0.12500000000000 173.054 > 1 5 Yb 0.33333333333333 0.82321187073984 0.12500000000000 173.054 > 1 6 Yb 0.66666666666667 0.82321187073984 0.12500000000000 173.054 > 1 7 Yb 0.00000000000000 0.32321187073984 0.62500000000000 173.054 > 1 8 Yb 0.33333333333333 0.32321187073984 0.62500000000000 173.054 > 1 9 Yb 0.66666666666667 0.32321187073984 0.62500000000000 173.054 > 1 10 Yb 0.00000000000000 0.82321187073984 0.62500000000000 173.054 > 1 11 Yb 0.33333333333333 0.82321187073984 0.62500000000000 173.054 > 1 12 Yb 0.66666666666667 0.82321187073984 0.62500000000000 173.054 > 1 13 Yb 0.16666666666667 0.07321187073984 0.12500000000000 173.054 > 13 14 Yb 0.50000000000000 0.07321187073984 0.12500000000000 173.054 > 13 15 Yb 0.83333333333333 0.07321187073984 0.12500000000000 173.054 > 13 16 Yb 0.16666666666667 0.57321187073984 0.12500000000000 173.054 > 13 17 Yb 0.50000000000000 0.57321187073984 0.12500000000000 173.054 > 13 18 Yb 0.83333333333333 0.57321187073984 0.12500000000000 173.054 > 13 19 Yb 0.16666666666667 0.07321187073984 0.62500000000000 173.054 > 13 20 Yb 0.50000000000000 0.07321187073984 0.62500000000000 173.054 > 13 21 Yb 0.83333333333333 0.07321187073984 0.62500000000000 173.054 > 13 22 Yb 0.16666666666667 0.57321187073984 0.62500000000000 173.054 > 13 23 Yb 0.50000000000000 0.57321187073984 0.62500000000000 173.054 > 13 24 Yb 0.83333333333333 0.57321187073984 0.62500000000000 173.054 > 13 25 Yb 0.16666666666667 0.42678812926016 0.37500000000000 173.054 > 25 26 Yb 0.50000000000000 0.42678812926016 0.37500000000000 173.054 > 25 27 Yb 0.83333333333333 0.42678812926016 0.37500000000000 173.054 > 25 28 Yb 0.16666666666667 0.92678812926016 0.37500000000000 173.054 > 25 29 Yb 0.50000000000000 0.92678812926016 0.37500000000000 173.054 > 25 30 Yb 0.83333333333333 0.92678812926016 0.37500000000000 173.054 > 25 31 Yb 0.16666666666667 0.42678812926016 0.87500000000000 173.054 > 25 32 Yb 0.50000000000000 0.42678812926016 0.87500000000000 173.054 > 25 33 Yb 0.83333333333333 0.42678812926016 0.87500000000000 173.054 > 25 34 Yb 0.16666666666667 0.92678812926016 0.87500000000000 173.054 > 25 35 Yb 0.50000000000000 0.92678812926016 0.87500000000000 173.054 > 25 36 Yb 0.83333333333333 0.92678812926016 0.87500000000000 173.054 > 25 37 Yb 0.00000000000000 0.17678812926016 0.37500000000000 173.054 > 37 38 Yb 0.33333333333333 0.17678812926016 0.37500000000000 173.054 > 37 39 Yb 0.66666666666667 0.17678812926016 0.37500000000000 173.054 > 37 40 Yb 0.00000000000000 0.67678812926016 0.37500000000000 173.054 > 37 41 Yb 0.33333333333333 0.67678812926016 0.37500000000000 173.054 > 37 42 Yb 0.66666666666667 0.67678812926016 0.37500000000000 173.054 > 37 43 Yb 0.00000000000000 0.17678812926016 0.87500000000000 173.054 > 37 44 Yb 0.33333333333333 0.17678812926016 0.87500000000000 173.054 > 37 45 Yb 0.66666666666667 0.17678812926016 0.87500000000000 173.054 > 37 46 Yb 0.00000000000000 0.67678812926016 0.87500000000000 173.054 > 37 47 Yb 0.33333333333333 0.67678812926016 0.87500000000000 173.054 > 37 48 Yb 0.66666666666667 0.67678812926016 0.87500000000000 173.054 > 37 49 Br 0.25248387252356 0.30480610563040 0.46087958787573 79.904 > 49 50 Br 0.58581720585690 0.30480610563040 0.46087958787573 79.904 > 49 51 Br 0.91915053919023 0.30480610563040 0.46087958787573 79.904 > 49 52 Br 0.25248387252356 0.80480610563040 0.46087958787573 79.904 > 49 53 Br 0.58581720585690 0.80480610563040 0.46087958787573 79.904 > 49 54 Br 0.91915053919023 0.80480610563040 0.46087958787573 79.904 > 49 55 Br 0.25248387252356 0.30480610563040 0.96087958787573 79.904 > 49 56 Br 0.58581720585690 0.30480610563040 0.96087958787573 79.904 > 49 57 Br 0.91915053919023 0.30480610563040 0.96087958787573 79.904 > 49 58 Br 0.25248387252356 0.80480610563040 0.96087958787573 79.904 > 49 59 Br 0.58581720585690 0.80480610563040 0.96087958787573 79.904 > 49 60 Br 0.91915053919023 0.80480610563040 0.96087958787573 79.904 > 49 61 Br 0.08581720585690 0.44519389436960 0.03912041212428 79.904 > 61 62 Br 0.41915053919023 0.44519389436960 0.03912041212428 79.904 > 61 63 Br 0.75248387252356 0.44519389436960 0.03912041212428 79.904 > 61 64 Br 0.08581720585690 0.94519389436960 0.03912041212428 79.904 > 61 65 Br 0.41915053919023 0.94519389436960 0.03912041212428 79.904 > 61 66 Br 0.75248387252356 0.94519389436960 0.03912041212428 79.904 > 61 67 Br 0.08581720585690 0.44519389436960 0.53912041212427 79.904 > 61 68 Br 0.41915053919023 0.44519389436960 0.53912041212427 79.904 > 61 69 Br 0.75248387252356 0.44519389436960 0.53912041212427 79.904 > 61 70 Br 0.08581720585690 0.94519389436960 0.53912041212427 79.904 > 61 71 Br 0.41915053919023 0.94519389436960 0.53912041212427 79.904 > 61 72 Br 0.75248387252356 0.94519389436960 0.53912041212427 79.904 > 61 73 Br 0.24751612747644 0.05480610563040 0.46087958787573 79.904 > 73 74 Br 0.58084946080977 0.05480610563040 0.46087958787573 79.904 > 73 75 Br 0.91418279414310 0.05480610563040 0.46087958787573 79.904 > 73 76 Br 0.24751612747644 0.55480610563040 0.46087958787573 79.904 > 73 77 Br 0.58084946080977 0.55480610563040 0.46087958787573 79.904 > 73 78 Br 0.91418279414310 0.55480610563040 0.46087958787573 79.904 > 73 79 Br 0.24751612747644 0.05480610563040 0.96087958787573 79.904 > 73 80 Br 0.58084946080977 0.05480610563040 0.96087958787573 79.904 > 73 81 Br 0.91418279414310 0.05480610563040 0.96087958787573 79.904 > 73 82 Br 0.24751612747644 0.55480610563040 0.96087958787573 79.904 > 73 83 Br 0.58084946080977 0.55480610563040 0.96087958787573 79.904 > 73 84 Br 0.91418279414310 0.55480610563040 0.96087958787573 79.904 > 73 85 Br 0.08084946080977 0.30480610563040 0.28912041212427 79.904 > 85 86 Br 0.41418279414310 0.30480610563040 0.28912041212427 79.904 > 85 87 Br 0.74751612747644 0.30480610563040 0.28912041212427 79.904 > 85 88 Br 0.08084946080977 0.80480610563040 0.28912041212427 79.904 > 85 89 Br 0.41418279414310 0.80480610563040 0.28912041212427 79.904 > 85 90 Br 0.74751612747644 0.80480610563040 0.28912041212427 79.904 > 85 91 Br 0.08084946080977 0.30480610563040 0.78912041212427 79.904 > 85 92 Br 0.41418279414310 0.30480610563040 0.78912041212427 79.904 > 85 93 Br 0.74751612747644 0.30480610563040 0.78912041212427 79.904 > 85 94 Br 0.08084946080977 0.80480610563040 0.78912041212427 79.904 > 85 95 Br 0.41418279414310 0.80480610563040 0.78912041212427 79.904 > 85 96 Br 0.74751612747644 0.80480610563040 0.78912041212427 79.904 > 85 97 Br 0.08084946080977 0.19519389436960 0.03912041212428 79.904 > 97 98 Br 0.41418279414310 0.19519389436960 0.03912041212428 79.904 > 97 99 Br 0.74751612747644 0.19519389436960 0.03912041212428 79.904 > 97 100 Br 0.08084946080977 0.69519389436960 0.03912041212428 79.904 > 97 101 Br 0.41418279414310 0.69519389436960 0.03912041212428 79.904 > 97 102 Br 0.74751612747644 0.69519389436960 0.03912041212428 79.904 > 97 103 Br 0.08084946080977 0.19519389436960 0.53912041212427 79.904 > 97 104 Br 0.41418279414310 0.19519389436960 0.53912041212427 79.904 > 97 105 Br 0.74751612747644 0.19519389436960 0.53912041212427 79.904 > 97 106 Br 0.08084946080977 0.69519389436960 0.53912041212427 79.904 > 97 107 Br 0.41418279414310 0.69519389436960 0.53912041212427 79.904 > 97 108 Br 0.74751612747644 0.69519389436960 0.53912041212427 79.904 > 97 109 Br 0.25248387252356 0.19519389436960 0.21087958787572 79.904 > 109 110 Br 0.58581720585690 0.19519389436960 0.21087958787572 79.904 > 109 111 Br 0.91915053919023 0.19519389436960 0.21087958787572 79.904 > 109 112 Br 0.25248387252356 0.69519389436960 0.21087958787572 79.904 > 109 113 Br 0.58581720585690 0.69519389436960 0.21087958787572 79.904 > 109 114 Br 0.91915053919023 0.69519389436960 0.21087958787572 79.904 > 109 115 Br 0.25248387252356 0.19519389436960 0.71087958787573 79.904 > 109 116 Br 0.58581720585690 0.19519389436960 0.71087958787573 79.904 > 109 117 Br 0.91915053919023 0.19519389436960 0.71087958787573 79.904 > 109 118 Br 0.25248387252356 0.69519389436960 0.71087958787573 79.904 > 109 119 Br 0.58581720585690 0.69519389436960 0.71087958787573 79.904 > 109 120 Br 0.91915053919023 0.69519389436960 0.71087958787573 79.904 > 109 121 Br 0.24751612747644 0.44519389436960 0.21087958787572 79.904 > 121 122 Br 0.58084946080977 0.44519389436960 0.21087958787572 79.904 > 121 123 Br 0.91418279414310 0.44519389436960 0.21087958787572 79.904 > 121 124 Br 0.24751612747644 0.94519389436960 0.21087958787572 79.904 > 121 125 Br 0.58084946080977 0.94519389436960 0.21087958787572 79.904 > 121 126 Br 0.91418279414310 0.94519389436960 0.21087958787572 79.904 > 121 127 Br 0.24751612747644 0.44519389436960 0.71087958787573 79.904 > 121 128 Br 0.58084946080977 0.44519389436960 0.71087958787573 79.904 > 121 129 Br 0.91418279414310 0.44519389436960 0.71087958787573 79.904 > 121 130 Br 0.24751612747644 0.94519389436960 0.71087958787573 79.904 > 121 131 Br 0.58084946080977 0.94519389436960 0.71087958787573 79.904 > 121 132 Br 0.91418279414310 0.94519389436960 0.71087958787573 79.904 > 121 133 Br 0.08581720585690 0.05480610563040 0.28912041212427 79.904 > 133 134 Br 0.41915053919023 0.05480610563040 0.28912041212427 79.904 > 133 135 Br 0.75248387252356 0.05480610563040 0.28912041212427 79.904 > 133 136 Br 0.08581720585690 0.55480610563040 0.28912041212427 79.904 > 133 137 Br 0.41915053919023 0.55480610563040 0.28912041212427 79.904 > 133 138 Br 0.75248387252356 0.55480610563040 0.28912041212427 79.904 > 133 139 Br 0.08581720585690 0.05480610563040 0.78912041212427 79.904 > 133 140 Br 0.41915053919023 0.05480610563040 0.78912041212427 79.904 > 133 141 Br 0.75248387252356 0.05480610563040 0.78912041212427 79.904 > 133 142 Br 0.08581720585690 0.55480610563040 0.78912041212427 79.904 > 133 143 Br 0.41915053919023 0.55480610563040 0.78912041212427 79.904 > 133 144 Br 0.75248387252356 0.55480610563040 0.78912041212427 79.904 > 133----------------------------------------------------------------------------NAC parameters were read from "phono3py_mlp_eval_fc3_disp.yaml.xz".--------------------------- Dielectric constant ---------------------------- 3.3899793 0.0000000 0.0000000 0.0000000 3.4340597 0.0000000 0.0000000 0.0000000 3.4538054-------------------------- Born effective charges -------------------------- 1 Yb 2.3402881 0.0000000 -0.1411787 0.0000000 2.4557204 -0.0000000 -0.0385400 0.0000000 2.5297542 2 Yb 2.3402881 0.0000000 0.1411787 0.0000000 2.4557204 -0.0000000 0.0385400 0.0000000 2.5297542 3 Yb 2.3402881 0.0000000 0.1411787 0.0000000 2.4557204 -0.0000000 0.0385400 0.0000000 2.5297542 4 Yb 2.3402881 0.0000000 -0.1411787 0.0000000 2.4557204 -0.0000000 -0.0385400 0.0000000 2.5297542 5 Br -1.1701441 0.5053778 -0.3310050 0.5155805 -1.2278602 -0.0194947 -0.3255338 -0.0510029 -1.2648771 6 Br -1.1701441 -0.5053778 0.3310050 -0.5155805 -1.2278602 -0.0194947 0.3255338 -0.0510029 -1.2648771 7 Br -1.1701441 -0.5053778 0.3310050 -0.5155805 -1.2278602 -0.0194947 0.3255338 -0.0510029 -1.2648771 8 Br -1.1701441 -0.5053778 -0.3310050 -0.5155805 -1.2278602 0.0194947 -0.3255338 0.0510029 -1.2648771 9 Br -1.1701441 0.5053778 -0.3310050 0.5155805 -1.2278602 -0.0194947 -0.3255338 -0.0510029 -1.2648771 10 Br -1.1701441 -0.5053778 -0.3310050 -0.5155805 -1.2278602 0.0194947 -0.3255338 0.0510029 -1.2648771 11 Br -1.1701441 0.5053778 0.3310050 0.5155805 -1.2278602 0.0194947 0.3255338 0.0510029 -1.2648771 12 Br -1.1701441 0.5053778 0.3310050 0.5155805 -1.2278602 0.0194947 0.3255338 0.0510029 -1.2648771----------------------------------------------------------------------------Sets of supercell forces were read from "FORCES_FC3.xz".Displacement dataset for fc3 was read from "phono3py_mlp_eval_fc3_disp.yaml.xz".----------------------------- Force constants ------------------------------Computing fc3[ 1, x, x ] using numpy.linalg.pinv.Displacements (in Angstrom): [ 0.0100 0.0000 0.0000] [-0.0100 0.0000 0.0000] [ 0.0000 0.0100 0.0000] [ 0.0000 -0.0100 0.0000] [ 0.0000 0.0000 0.0100] [ 0.0000 0.0000 -0.0100]Computing fc3[ 49, x, x ] using numpy.linalg.pinv.Displacements (in Angstrom): [ 0.0100 0.0000 0.0000] [-0.0100 0.0000 0.0000] [ 0.0000 0.0100 0.0000] [ 0.0000 -0.0100 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: 0.00000000 (yyy) 0.00000000 (yyy) 0.00000000 (yyy)fc3 was written into "fc3.hdf5".Max drift of fc2: -0.00000000 (yz) -0.00000000 (yz) fc2 was written into "fc2.hdf5".--------------------------- Calculation settings ---------------------------Non-analytical term correction (NAC): TrueNAC unit conversion factor: 14.39965BZ integration: Tetrahedron-methodTemperatures: 0.0 300.0 Cutoff frequency: 0.01Frequency conversion factor to THz: 15.63330----------- None of ph-ph interaction calculation was performed. -----------Summary of calculation was written in "phono3py.yaml".-------------------------[time 2026-01-08 19:19:05]------------------------- _ ___ _ __ __| | / _ \ '_ \ / _` | | __/ | | | (_| | \___|_| |_|\__,_|---------------------------------- calculate LTC ----------------------------------- _ _____ _ __ | |__ ___ _ __ ___|___ / _ __ _ _ | '_ \| '_ \ / _ \| '_ \ / _ \ |_ \| '_ \| | | | | |_) | | | | (_) | | | | (_) |__) | |_) | |_| | | .__/|_| |_|\___/|_| |_|\___/____/| .__/ \__, | |_| |_| |___/ 3.23.0-------------------------[time 2026-01-08 19:19:05]-------------------------Compiled with OpenMP support (max 128 threads).Running in phono3py.load mode.Python version 3.14.2Spglib version 2.6.1----------------------------- General settings -----------------------------Run mode: conductivity-RTAHDF5 data compression filter: gzipCrystal structure was read from "phono3py.yaml".Supercell (dim): [3 2 2]Primitive matrix: [1. 0. 0.] [0. 1. 0.] [0. 0. 1.]Spacegroup: Pbcn (60)------------------------------ primitive cell ------------------------------Lattice vectors: a 6.489698440000000 0.000000000000000 0.000000000000000 b 0.000000000000000 7.939620770000000 0.000000000000000 c 0.000000000000000 0.000000000000000 7.110554990000000Atomic positions (fractional): 1 Yb 0.00000000000000 0.64642374147968 0.25000000000000 173.054 2 Yb 0.50000000000000 0.14642374147968 0.25000000000000 173.054 3 Yb 0.50000000000000 0.85357625852032 0.75000000000000 173.054 4 Yb 0.00000000000000 0.35357625852032 0.75000000000000 173.054 5 Br 0.75745161757069 0.60961221126080 0.92175917575145 79.904 6 Br 0.25745161757069 0.89038778873920 0.07824082424855 79.904 7 Br 0.74254838242931 0.10961221126080 0.92175917575145 79.904 8 Br 0.24254838242931 0.60961221126080 0.57824082424855 79.904 9 Br 0.24254838242931 0.39038778873920 0.07824082424855 79.904 10 Br 0.75745161757069 0.39038778873920 0.42175917575145 79.904 11 Br 0.74254838242931 0.89038778873920 0.42175917575145 79.904 12 Br 0.25745161757069 0.10961221126080 0.57824082424855 79.904-------------------------------- supercell ---------------------------------Lattice vectors: a 19.469095320000001 0.000000000000000 0.000000000000000 b 0.000000000000000 15.879241540000001 0.000000000000000 c 0.000000000000000 0.000000000000000 14.221109980000000Atomic positions (fractional): 1 Yb 0.00000000000000 0.32321187073984 0.12500000000000 173.054 > 1 2 Yb 0.33333333333333 0.32321187073984 0.12500000000000 173.054 > 1 3 Yb 0.66666666666667 0.32321187073984 0.12500000000000 173.054 > 1 4 Yb 0.00000000000000 0.82321187073984 0.12500000000000 173.054 > 1 5 Yb 0.33333333333333 0.82321187073984 0.12500000000000 173.054 > 1 6 Yb 0.66666666666667 0.82321187073984 0.12500000000000 173.054 > 1 7 Yb 0.00000000000000 0.32321187073984 0.62500000000000 173.054 > 1 8 Yb 0.33333333333333 0.32321187073984 0.62500000000000 173.054 > 1 9 Yb 0.66666666666667 0.32321187073984 0.62500000000000 173.054 > 1 10 Yb 0.00000000000000 0.82321187073984 0.62500000000000 173.054 > 1 11 Yb 0.33333333333333 0.82321187073984 0.62500000000000 173.054 > 1 12 Yb 0.66666666666667 0.82321187073984 0.62500000000000 173.054 > 1 13 Yb 0.16666666666667 0.07321187073984 0.12500000000000 173.054 > 13 14 Yb 0.50000000000000 0.07321187073984 0.12500000000000 173.054 > 13 15 Yb 0.83333333333333 0.07321187073984 0.12500000000000 173.054 > 13 16 Yb 0.16666666666667 0.57321187073984 0.12500000000000 173.054 > 13 17 Yb 0.50000000000000 0.57321187073984 0.12500000000000 173.054 > 13 18 Yb 0.83333333333333 0.57321187073984 0.12500000000000 173.054 > 13 19 Yb 0.16666666666667 0.07321187073984 0.62500000000000 173.054 > 13 20 Yb 0.50000000000000 0.07321187073984 0.62500000000000 173.054 > 13 21 Yb 0.83333333333333 0.07321187073984 0.62500000000000 173.054 > 13 22 Yb 0.16666666666667 0.57321187073984 0.62500000000000 173.054 > 13 23 Yb 0.50000000000000 0.57321187073984 0.62500000000000 173.054 > 13 24 Yb 0.83333333333333 0.57321187073984 0.62500000000000 173.054 > 13 25 Yb 0.16666666666667 0.42678812926016 0.37500000000000 173.054 > 25 26 Yb 0.50000000000000 0.42678812926016 0.37500000000000 173.054 > 25 27 Yb 0.83333333333333 0.42678812926016 0.37500000000000 173.054 > 25 28 Yb 0.16666666666667 0.92678812926016 0.37500000000000 173.054 > 25 29 Yb 0.50000000000000 0.92678812926016 0.37500000000000 173.054 > 25 30 Yb 0.83333333333333 0.92678812926016 0.37500000000000 173.054 > 25 31 Yb 0.16666666666667 0.42678812926016 0.87500000000000 173.054 > 25 32 Yb 0.50000000000000 0.42678812926016 0.87500000000000 173.054 > 25 33 Yb 0.83333333333333 0.42678812926016 0.87500000000000 173.054 > 25 34 Yb 0.16666666666667 0.92678812926016 0.87500000000000 173.054 > 25 35 Yb 0.50000000000000 0.92678812926016 0.87500000000000 173.054 > 25 36 Yb 0.83333333333333 0.92678812926016 0.87500000000000 173.054 > 25 37 Yb 0.00000000000000 0.17678812926016 0.37500000000000 173.054 > 37 38 Yb 0.33333333333333 0.17678812926016 0.37500000000000 173.054 > 37 39 Yb 0.66666666666667 0.17678812926016 0.37500000000000 173.054 > 37 40 Yb 0.00000000000000 0.67678812926016 0.37500000000000 173.054 > 37 41 Yb 0.33333333333333 0.67678812926016 0.37500000000000 173.054 > 37 42 Yb 0.66666666666667 0.67678812926016 0.37500000000000 173.054 > 37 43 Yb 0.00000000000000 0.17678812926016 0.87500000000000 173.054 > 37 44 Yb 0.33333333333333 0.17678812926016 0.87500000000000 173.054 > 37 45 Yb 0.66666666666667 0.17678812926016 0.87500000000000 173.054 > 37 46 Yb 0.00000000000000 0.67678812926016 0.87500000000000 173.054 > 37 47 Yb 0.33333333333333 0.67678812926016 0.87500000000000 173.054 > 37 48 Yb 0.66666666666667 0.67678812926016 0.87500000000000 173.054 > 37 49 Br 0.25248387252356 0.30480610563040 0.46087958787573 79.904 > 49 50 Br 0.58581720585690 0.30480610563040 0.46087958787573 79.904 > 49 51 Br 0.91915053919023 0.30480610563040 0.46087958787573 79.904 > 49 52 Br 0.25248387252356 0.80480610563040 0.46087958787573 79.904 > 49 53 Br 0.58581720585690 0.80480610563040 0.46087958787573 79.904 > 49 54 Br 0.91915053919023 0.80480610563040 0.46087958787573 79.904 > 49 55 Br 0.25248387252356 0.30480610563040 0.96087958787573 79.904 > 49 56 Br 0.58581720585690 0.30480610563040 0.96087958787573 79.904 > 49 57 Br 0.91915053919023 0.30480610563040 0.96087958787573 79.904 > 49 58 Br 0.25248387252356 0.80480610563040 0.96087958787573 79.904 > 49 59 Br 0.58581720585690 0.80480610563040 0.96087958787573 79.904 > 49 60 Br 0.91915053919023 0.80480610563040 0.96087958787573 79.904 > 49 61 Br 0.08581720585690 0.44519389436960 0.03912041212428 79.904 > 61 62 Br 0.41915053919023 0.44519389436960 0.03912041212428 79.904 > 61 63 Br 0.75248387252356 0.44519389436960 0.03912041212428 79.904 > 61 64 Br 0.08581720585690 0.94519389436960 0.03912041212428 79.904 > 61 65 Br 0.41915053919023 0.94519389436960 0.03912041212428 79.904 > 61 66 Br 0.75248387252356 0.94519389436960 0.03912041212428 79.904 > 61 67 Br 0.08581720585690 0.44519389436960 0.53912041212427 79.904 > 61 68 Br 0.41915053919023 0.44519389436960 0.53912041212427 79.904 > 61 69 Br 0.75248387252356 0.44519389436960 0.53912041212427 79.904 > 61 70 Br 0.08581720585690 0.94519389436960 0.53912041212427 79.904 > 61 71 Br 0.41915053919023 0.94519389436960 0.53912041212427 79.904 > 61 72 Br 0.75248387252356 0.94519389436960 0.53912041212427 79.904 > 61 73 Br 0.24751612747644 0.05480610563040 0.46087958787573 79.904 > 73 74 Br 0.58084946080977 0.05480610563040 0.46087958787573 79.904 > 73 75 Br 0.91418279414310 0.05480610563040 0.46087958787573 79.904 > 73 76 Br 0.24751612747644 0.55480610563040 0.46087958787573 79.904 > 73 77 Br 0.58084946080977 0.55480610563040 0.46087958787573 79.904 > 73 78 Br 0.91418279414310 0.55480610563040 0.46087958787573 79.904 > 73 79 Br 0.24751612747644 0.05480610563040 0.96087958787573 79.904 > 73 80 Br 0.58084946080977 0.05480610563040 0.96087958787573 79.904 > 73 81 Br 0.91418279414310 0.05480610563040 0.96087958787573 79.904 > 73 82 Br 0.24751612747644 0.55480610563040 0.96087958787573 79.904 > 73 83 Br 0.58084946080977 0.55480610563040 0.96087958787573 79.904 > 73 84 Br 0.91418279414310 0.55480610563040 0.96087958787573 79.904 > 73 85 Br 0.08084946080977 0.30480610563040 0.28912041212427 79.904 > 85 86 Br 0.41418279414310 0.30480610563040 0.28912041212427 79.904 > 85 87 Br 0.74751612747644 0.30480610563040 0.28912041212427 79.904 > 85 88 Br 0.08084946080977 0.80480610563040 0.28912041212427 79.904 > 85 89 Br 0.41418279414310 0.80480610563040 0.28912041212427 79.904 > 85 90 Br 0.74751612747644 0.80480610563040 0.28912041212427 79.904 > 85 91 Br 0.08084946080977 0.30480610563040 0.78912041212427 79.904 > 85 92 Br 0.41418279414310 0.30480610563040 0.78912041212427 79.904 > 85 93 Br 0.74751612747644 0.30480610563040 0.78912041212427 79.904 > 85 94 Br 0.08084946080977 0.80480610563040 0.78912041212427 79.904 > 85 95 Br 0.41418279414310 0.80480610563040 0.78912041212427 79.904 > 85 96 Br 0.74751612747644 0.80480610563040 0.78912041212427 79.904 > 85 97 Br 0.08084946080977 0.19519389436960 0.03912041212428 79.904 > 97 98 Br 0.41418279414310 0.19519389436960 0.03912041212428 79.904 > 97 99 Br 0.74751612747644 0.19519389436960 0.03912041212428 79.904 > 97 100 Br 0.08084946080977 0.69519389436960 0.03912041212428 79.904 > 97 101 Br 0.41418279414310 0.69519389436960 0.03912041212428 79.904 > 97 102 Br 0.74751612747644 0.69519389436960 0.03912041212428 79.904 > 97 103 Br 0.08084946080977 0.19519389436960 0.53912041212427 79.904 > 97 104 Br 0.41418279414310 0.19519389436960 0.53912041212427 79.904 > 97 105 Br 0.74751612747644 0.19519389436960 0.53912041212427 79.904 > 97 106 Br 0.08084946080977 0.69519389436960 0.53912041212427 79.904 > 97 107 Br 0.41418279414310 0.69519389436960 0.53912041212427 79.904 > 97 108 Br 0.74751612747644 0.69519389436960 0.53912041212427 79.904 > 97 109 Br 0.25248387252356 0.19519389436960 0.21087958787572 79.904 > 109 110 Br 0.58581720585690 0.19519389436960 0.21087958787572 79.904 > 109 111 Br 0.91915053919023 0.19519389436960 0.21087958787572 79.904 > 109 112 Br 0.25248387252356 0.69519389436960 0.21087958787572 79.904 > 109 113 Br 0.58581720585690 0.69519389436960 0.21087958787572 79.904 > 109 114 Br 0.91915053919023 0.69519389436960 0.21087958787572 79.904 > 109 115 Br 0.25248387252356 0.19519389436960 0.71087958787573 79.904 > 109 116 Br 0.58581720585690 0.19519389436960 0.71087958787573 79.904 > 109 117 Br 0.91915053919023 0.19519389436960 0.71087958787573 79.904 > 109 118 Br 0.25248387252356 0.69519389436960 0.71087958787573 79.904 > 109 119 Br 0.58581720585690 0.69519389436960 0.71087958787573 79.904 > 109 120 Br 0.91915053919023 0.69519389436960 0.71087958787573 79.904 > 109 121 Br 0.24751612747644 0.44519389436960 0.21087958787572 79.904 > 121 122 Br 0.58084946080977 0.44519389436960 0.21087958787572 79.904 > 121 123 Br 0.91418279414310 0.44519389436960 0.21087958787572 79.904 > 121 124 Br 0.24751612747644 0.94519389436960 0.21087958787572 79.904 > 121 125 Br 0.58084946080977 0.94519389436960 0.21087958787572 79.904 > 121 126 Br 0.91418279414310 0.94519389436960 0.21087958787572 79.904 > 121 127 Br 0.24751612747644 0.44519389436960 0.71087958787573 79.904 > 121 128 Br 0.58084946080977 0.44519389436960 0.71087958787573 79.904 > 121 129 Br 0.91418279414310 0.44519389436960 0.71087958787573 79.904 > 121 130 Br 0.24751612747644 0.94519389436960 0.71087958787573 79.904 > 121 131 Br 0.58084946080977 0.94519389436960 0.71087958787573 79.904 > 121 132 Br 0.91418279414310 0.94519389436960 0.71087958787573 79.904 > 121 133 Br 0.08581720585690 0.05480610563040 0.28912041212427 79.904 > 133 134 Br 0.41915053919023 0.05480610563040 0.28912041212427 79.904 > 133 135 Br 0.75248387252356 0.05480610563040 0.28912041212427 79.904 > 133 136 Br 0.08581720585690 0.55480610563040 0.28912041212427 79.904 > 133 137 Br 0.41915053919023 0.55480610563040 0.28912041212427 79.904 > 133 138 Br 0.75248387252356 0.55480610563040 0.28912041212427 79.904 > 133 139 Br 0.08581720585690 0.05480610563040 0.78912041212427 79.904 > 133 140 Br 0.41915053919023 0.05480610563040 0.78912041212427 79.904 > 133 141 Br 0.75248387252356 0.05480610563040 0.78912041212427 79.904 > 133 142 Br 0.08581720585690 0.55480610563040 0.78912041212427 79.904 > 133 143 Br 0.41915053919023 0.55480610563040 0.78912041212427 79.904 > 133 144 Br 0.75248387252356 0.55480610563040 0.78912041212427 79.904 > 133----------------------------------------------------------------------------NAC parameters were read from "phono3py.yaml".--------------------------- Dielectric constant ---------------------------- 3.3899793 0.0000000 0.0000000 0.0000000 3.4340597 0.0000000 0.0000000 0.0000000 3.4538054-------------------------- Born effective charges -------------------------- 1 Yb 2.3402881 0.0000000 -0.1411787 0.0000000 2.4557204 -0.0000000 -0.0385400 0.0000000 2.5297542 2 Yb 2.3402881 0.0000000 0.1411787 0.0000000 2.4557204 -0.0000000 0.0385400 0.0000000 2.5297542 3 Yb 2.3402881 0.0000000 0.1411787 0.0000000 2.4557204 -0.0000000 0.0385400 0.0000000 2.5297542 4 Yb 2.3402881 0.0000000 -0.1411787 0.0000000 2.4557204 -0.0000000 -0.0385400 0.0000000 2.5297542 5 Br -1.1701441 0.5053778 -0.3310050 0.5155805 -1.2278602 -0.0194947 -0.3255338 -0.0510029 -1.2648771 6 Br -1.1701441 -0.5053778 0.3310050 -0.5155805 -1.2278602 -0.0194947 0.3255338 -0.0510029 -1.2648771 7 Br -1.1701441 -0.5053778 0.3310050 -0.5155805 -1.2278602 -0.0194947 0.3255338 -0.0510029 -1.2648771 8 Br -1.1701441 -0.5053778 -0.3310050 -0.5155805 -1.2278602 0.0194947 -0.3255338 0.0510029 -1.2648771 9 Br -1.1701441 0.5053778 -0.3310050 0.5155805 -1.2278602 -0.0194947 -0.3255338 -0.0510029 -1.2648771 10 Br -1.1701441 -0.5053778 -0.3310050 -0.5155805 -1.2278602 0.0194947 -0.3255338 0.0510029 -1.2648771 11 Br -1.1701441 0.5053778 0.3310050 0.5155805 -1.2278602 0.0194947 0.3255338 0.0510029 -1.2648771 12 Br -1.1701441 0.5053778 0.3310050 0.5155805 -1.2278602 0.0194947 0.3255338 0.0510029 -1.2648771----------------------------------------------------------------------------fc3 was read from "fc3.hdf5".fc2 was read from "fc2.hdf5".----------------------------- Force constants ------------------------------Max drift of fc3: 0.00000000 (yyy) 0.00000000 (yyy) 0.00000000 (yyy)Max drift of fc2: 0.00000000 (zx) 0.00000000 (zx) --------------------------- Calculation settings ---------------------------Non-analytical term correction (NAC): TrueNAC unit conversion factor: 14.39965BZ integration: Tetrahedron-methodTemperature: 0.0 10.0 20.0 30.0 40.0 ... 1000.0Cutoff frequency: 0.01Frequency conversion factor to THz: 15.63330Length for sampling mesh generation: 50.00Generating grid system ... [ 8 6 7 ]fc3-r2q-transformation over three atoms: True--------------------------- Phonon calculations ----------------------------Use NAC by Gonze et al. (no real space sum in current implementation) PRB 50, 13035(R) (1994), PRB 55, 10355 (1997) G-cutoff distance: 0.58, Number of G-points: 299, Lambda: 0.11Running harmonic phonon calculations...-------------------- Lattice thermal conductivity (RTA) --------------------======================= Grid point 0 (1/80) =======================q-point: ( 0.00 0.00 0.00)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 8.55e-05 8.55e-05 8.55e-05 8.55e-05 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 Number of triplets: 80Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| -0.000 ( 0.000 0.000 0.000) 0.000 0.000 ( 0.000 0.000 0.000) 0.000 0.000 ( 0.000 0.000 0.000) 0.000 0.865 ( 0.000 0.000 0.000) 0.000 1.172 ( 0.000 0.000 0.000) 0.000 1.175 ( 0.000 0.000 0.000) 0.000 1.326 ( 0.000 0.000 0.000) 0.000 1.390 ( 0.000 0.000 0.000) 0.000 1.478 ( 0.000 0.000 0.000) 0.000 1.647 ( 0.000 0.000 0.000) 0.000 1.655 ( 0.000 0.000 0.000) 0.000 1.680 ( 0.000 0.000 0.000) 0.000 1.708 ( 0.000 0.000 0.000) 0.000 1.752 ( 0.000 0.000 0.000) 0.000 1.898 ( 0.000 0.000 0.000) 0.000 2.074 ( 0.000 0.000 0.000) 0.000 2.418 ( 0.000 0.000 0.000) 0.000 3.043 ( 0.000 0.000 0.000) 0.000 3.229 ( 0.000 0.000 0.000) 0.000 3.241 ( 0.000 0.000 0.000) 0.000 3.424 ( 0.000 0.000 0.000) 0.000 3.453 ( 0.000 0.000 0.000) 0.000 3.458 ( 0.000 0.000 0.000) 0.000 3.615 ( 0.000 0.000 0.000) 0.000 3.743 ( 0.000 0.000 0.000) 0.000 3.801 ( 0.000 0.000 0.000) 0.000 3.808 ( 0.000 0.000 0.000) 0.000 3.912 ( 0.000 0.000 0.000) 0.000 4.140 ( 0.000 0.000 0.000) 0.000 4.251 ( 0.000 0.000 0.000) 0.000 4.269 ( 0.000 0.000 0.000) 0.000 4.285 ( 0.000 0.000 0.000) 0.000 4.397 ( 0.000 0.000 0.000) 0.000 4.471 ( 0.000 0.000 0.000) 0.000 4.650 ( 0.000 0.000 0.000) 0.000 4.801 ( 0.000 0.000 0.000) 0.000======================= Grid point 1 (2/80) =======================q-point: ( 0.12 0.00 0.00)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 8.55e-05 8.55e-05 8.55e-05 8.55e-05 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 Number of triplets: 64Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 0.256 ( 12.889 0.000 0.000) 12.889 0.323 ( 16.367 0.000 0.000) 16.367 0.465 ( 23.490 0.000 0.000) 23.490 0.898 ( 3.415 0.000 0.000) 3.415 1.133 ( -4.063 0.000 0.000) 4.063 1.144 ( -2.735 0.000 0.000) 2.735 1.308 ( -1.042 0.000 0.000) 1.042 1.399 ( -1.423 0.000 0.000) 1.423 1.549 ( -2.009 0.000 0.000) 2.009 1.587 ( -3.980 0.000 0.000) 3.980 1.674 ( 0.839 0.000 0.000) 0.839 1.730 ( 4.369 0.000 0.000) 4.369 1.850 ( 7.330 0.000 0.000) 7.330 1.875 ( -2.369 0.000 0.000) 2.369 1.887 ( 9.994 0.000 0.000) 9.994 2.094 ( 2.687 0.000 0.000) 2.687 2.370 ( -4.820 0.000 0.000) 4.820 2.913 ( -11.141 0.000 0.000) 11.141 3.232 ( -3.038 0.000 0.000) 3.038 3.234 ( 0.533 0.000 0.000) 0.533 3.416 ( -0.967 0.000 0.000) 0.967 3.417 ( -5.519 0.000 0.000) 5.519 3.488 ( 3.699 0.000 0.000) 3.699 3.592 ( -0.728 0.000 0.000) 0.728 3.734 ( -0.770 0.000 0.000) 0.770 3.809 ( 0.659 0.000 0.000) 0.659 3.810 ( -0.795 0.000 0.000) 0.795 3.906 ( -0.715 0.000 0.000) 0.715 4.155 ( 1.605 0.000 0.000) 1.605 4.229 ( -2.071 0.000 0.000) 2.071 4.245 ( -1.878 0.000 0.000) 1.878 4.446 ( 4.234 0.000 0.000) 4.234 4.460 ( -1.064 0.000 0.000) 1.064 4.663 ( 1.134 0.000 0.000) 1.134 4.830 ( 2.919 0.000 0.000) 2.919 5.309 ( -1.648 0.000 0.000) 1.648======================= Grid point 2 (3/80) =======================q-point: ( 0.25 0.00 0.00)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 8.55e-05 8.55e-05 8.55e-05 8.55e-05 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 Number of triplets: 80Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 0.491 ( 11.459 0.000 0.000) 11.459 0.619 ( 13.876 0.000 0.000) 13.876 0.886 ( 19.378 0.000 0.000) 19.378 0.990 ( 5.798 0.000 0.000) 5.798 1.036 ( -5.161 0.000 0.000) 5.161 1.084 ( -3.441 0.000 0.000) 3.441 1.299 ( -0.152 0.000 0.000) 0.152 1.307 ( -5.732 0.000 0.000) 5.732 1.517 ( -2.518 0.000 0.000) 2.518 1.622 ( 6.906 0.000 0.000) 6.906 1.706 ( 2.422 0.000 0.000) 2.422 1.808 ( -4.451 0.000 0.000) 4.451 1.818 ( 4.280 0.000 0.000) 4.280 1.934 ( 1.553 0.000 0.000) 1.553 2.113 ( 13.122 0.000 0.000) 13.122 2.210 ( 9.376 0.000 0.000) 9.376 2.244 ( -7.867 0.000 0.000) 7.867 2.660 ( -14.686 0.000 0.000) 14.686 3.114 ( -8.722 0.000 0.000) 8.722 3.238 ( -12.133 0.000 0.000) 12.133 3.250 ( 1.090 0.000 0.000) 1.090 3.388 ( -1.829 0.000 0.000) 1.829 3.571 ( 4.393 0.000 0.000) 4.393 3.610 ( 1.973 0.000 0.000) 1.973 3.718 ( -0.858 0.000 0.000) 0.858 3.788 ( -1.485 0.000 0.000) 1.485 3.821 ( 0.605 0.000 0.000) 0.605 3.885 ( -1.389 0.000 0.000) 1.389 4.184 ( -2.298 0.000 0.000) 2.298 4.199 ( 2.791 0.000 0.000) 2.791 4.207 ( -2.051 0.000 0.000) 2.051 4.430 ( -2.043 0.000 0.000) 2.043 4.535 ( 4.641 0.000 0.000) 4.641 4.685 ( 0.883 0.000 0.000) 0.883 4.906 ( 4.740 0.000 0.000) 4.740 5.263 ( -3.074 0.000 0.000) 3.074======================= Grid point 3 (4/80) =======================q-point: ( 0.38 0.00 0.00)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 8.55e-05 8.55e-05 8.55e-05 8.55e-05 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 Number of triplets: 64Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 0.696 ( 9.861 0.000 0.000) 9.861 0.833 ( 7.655 0.000 0.000) 7.655 0.955 ( -3.033 0.000 0.000) 3.033 1.000 ( -5.461 0.000 0.000) 5.461 1.107 ( 5.907 0.000 0.000) 5.907 1.161 ( 7.694 0.000 0.000) 7.694 1.231 ( -1.322 0.000 0.000) 1.322 1.290 ( -1.031 0.000 0.000) 1.031 1.517 ( 2.805 0.000 0.000) 2.805 1.709 ( -5.623 0.000 0.000) 5.623 1.764 ( 7.421 0.000 0.000) 7.421 1.800 ( 8.594 0.000 0.000) 8.594 1.885 ( 2.467 0.000 0.000) 2.467 1.941 ( -0.243 0.000 0.000) 0.243 2.082 ( -8.582 0.000 0.000) 8.582 2.359 ( -16.351 0.000 0.000) 16.351 2.380 ( 14.344 0.000 0.000) 14.344 2.429 ( 12.876 0.000 0.000) 12.876 2.910 ( -12.183 0.000 0.000) 12.183 2.977 ( -14.465 0.000 0.000) 14.465 3.276 ( 1.602 0.000 0.000) 1.602 3.350 ( -2.069 0.000 0.000) 2.069 3.648 ( 3.520 0.000 0.000) 3.520 3.650 ( 1.946 0.000 0.000) 1.946 3.701 ( -0.890 0.000 0.000) 0.890 3.753 ( -2.079 0.000 0.000) 2.079 3.831 ( 0.436 0.000 0.000) 0.436 3.858 ( -1.212 0.000 0.000) 1.212 4.150 ( -1.032 0.000 0.000) 1.032 4.170 ( -1.690 0.000 0.000) 1.690 4.259 ( 3.329 0.000 0.000) 3.329 4.383 ( -2.828 0.000 0.000) 2.828 4.616 ( 3.540 0.000 0.000) 3.540 4.691 ( -0.351 0.000 0.000) 0.351 5.004 ( 5.286 0.000 0.000) 5.286 5.193 ( -4.186 0.000 0.000) 4.186======================= Grid point 4 (5/80) =======================q-point: (-0.50 0.00 0.00)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 8.55e-05 8.55e-05 8.55e-05 8.55e-05 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 Number of triplets: 48Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 0.870 ( -8.022 0.000 0.000) 8.022 0.870 ( 8.022 0.000 0.000) 8.022 0.914 ( -1.912 0.000 0.000) 1.912 0.914 ( 1.912 0.000 0.000) 1.912 1.195 ( -2.548 0.000 0.000) 2.548 1.195 ( 2.548 0.000 0.000) 2.548 1.254 ( -2.503 0.000 0.000) 2.503 1.254 ( 2.503 0.000 0.000) 2.503 1.601 ( -5.287 0.000 0.000) 5.287 1.601 ( 5.287 0.000 0.000) 5.287 1.894 ( -4.114 0.000 0.000) 4.114 1.894 ( 4.114 0.000 0.000) 4.114 1.945 ( -2.737 0.000 0.000) 2.737 1.945 ( 2.737 0.000 0.000) 2.737 2.045 ( -15.622 0.000 0.000) 15.622 2.045 ( 15.622 0.000 0.000) 15.622 2.655 ( -14.002 0.000 0.000) 14.002 2.655 ( 14.002 0.000 0.000) 14.002 2.695 ( -14.507 0.000 0.000) 14.507 2.695 ( 14.507 0.000 0.000) 14.507 3.311 ( -1.955 0.000 0.000) 1.955 3.311 ( 1.955 0.000 0.000) 1.955 3.681 ( -1.265 0.000 0.000) 1.265 3.681 ( 1.265 0.000 0.000) 1.265 3.707 ( -2.707 0.000 0.000) 2.707 3.707 ( 2.707 0.000 0.000) 2.707 3.841 ( -0.631 0.000 0.000) 0.631 3.841 ( 0.631 0.000 0.000) 0.631 4.146 ( -0.601 0.000 0.000) 0.601 4.146 ( 0.601 0.000 0.000) 0.601 4.323 ( -3.296 0.000 0.000) 3.296 4.323 ( 3.296 0.000 0.000) 3.296 4.669 ( -1.956 0.000 0.000) 1.956 4.669 ( 1.956 0.000 0.000) 1.956 5.104 ( -4.971 0.000 0.000) 4.971 5.104 ( 4.971 0.000 0.000) 4.971======================= Grid point 9 (6/80) =======================q-point: ( 0.00 0.17 0.00)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 8.55e-05 8.55e-05 8.55e-05 8.55e-05 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 Number of triplets: 60Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 0.258 ( 0.000 12.328 0.000) 12.328 0.353 ( 0.000 16.071 0.000) 16.071 0.564 ( 0.000 25.936 0.000) 25.936 0.885 ( 0.000 1.893 0.000) 1.893 1.215 ( 0.000 3.000 0.000) 3.000 1.228 ( 0.000 -9.573 0.000) 9.573 1.301 ( 0.000 10.840 0.000) 10.840 1.301 ( 0.000 -1.591 0.000) 1.591 1.434 ( 0.000 -8.126 0.000) 8.126 1.603 ( 0.000 0.744 0.000) 0.744 1.666 ( 0.000 -1.326 0.000) 1.326 1.746 ( 0.000 0.127 0.000) 0.127 1.846 ( 0.000 12.549 0.000) 12.549 1.868 ( 0.000 -2.881 0.000) 2.881 1.951 ( 0.000 5.194 0.000) 5.194 2.206 ( 0.000 11.158 0.000) 11.158 2.362 ( 0.000 -5.211 0.000) 5.211 2.950 ( 0.000 -8.855 0.000) 8.855 3.135 ( 0.000 -9.657 0.000) 9.657 3.239 ( 0.000 0.903 0.000) 0.903 3.303 ( 0.000 -7.631 0.000) 7.631 3.410 ( 0.000 -3.164 0.000) 3.164 3.541 ( 0.000 3.509 0.000) 3.509 3.622 ( 0.000 1.134 0.000) 1.134 3.730 ( 0.000 -1.189 0.000) 1.189 3.801 ( 0.000 -0.701 0.000) 0.701 3.911 ( 0.000 0.008 0.000) 0.008 3.999 ( 0.000 -1.155 0.000) 1.155 4.158 ( 0.000 1.462 0.000) 1.462 4.275 ( 0.000 -0.977 0.000) 0.977 4.328 ( 0.000 4.795 0.000) 4.795 4.413 ( 0.000 1.526 0.000) 1.526 4.481 ( 0.000 0.895 0.000) 0.895 4.634 ( 0.000 -1.503 0.000) 1.503 4.832 ( 0.000 2.826 0.000) 2.826 5.166 ( 0.000 -1.984 0.000) 1.984======================= Grid point 10 (7/80) =======================q-point: ( 0.12 0.17 0.00)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 8.55e-05 8.55e-05 8.55e-05 8.55e-05 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 Number of triplets: 96Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 0.299 ( 3.820 10.297 0.000) 10.983 0.358 ( 8.681 8.402 0.000) 12.081 0.783 ( 15.291 18.345 0.000) 23.882 0.920 ( 3.484 1.948 0.000) 3.991 1.179 ( -4.294 4.075 0.000) 5.920 1.223 ( -4.623 4.503 0.000) 6.454 1.274 ( -1.206 -3.145 0.000) 3.368 1.306 ( 4.440 -7.058 0.000) 8.339 1.479 ( 2.419 -7.380 0.000) 7.767 1.525 ( -6.237 2.453 0.000) 6.702 1.702 ( -2.031 1.714 0.000) 2.658 1.717 ( 4.288 -1.276 0.000) 4.474 1.850 ( -1.858 -2.421 0.000) 3.052 1.915 ( 3.801 5.698 0.000) 6.849 2.043 ( 9.557 10.365 0.000) 14.099 2.231 ( 2.841 11.391 0.000) 11.740 2.301 ( -6.001 -6.290 0.000) 8.693 2.826 ( -10.585 -8.186 0.000) 13.380 3.143 ( -0.962 -8.046 0.000) 8.103 3.242 ( 0.465 0.902 0.000) 1.014 3.285 ( -2.795 -6.734 0.000) 7.291 3.444 ( 3.223 -3.280 0.000) 4.599 3.524 ( -1.571 4.013 0.000) 4.310 3.616 ( -0.159 1.846 0.000) 1.853 3.721 ( -0.807 -1.168 0.000) 1.419 3.793 ( -0.823 -0.572 0.000) 1.002 3.907 ( -0.430 0.116 0.000) 0.446 3.917 ( -4.150 3.407 0.000) 5.369 4.173 ( 1.547 1.559 0.000) 2.196 4.253 ( -2.234 1.142 0.000) 2.509 4.273 ( -3.706 2.428 0.000) 4.430 4.476 ( 4.482 2.604 0.000) 5.183 4.481 ( -0.777 1.393 0.000) 1.595 4.629 ( 0.647 -2.560 0.000) 2.641 4.843 ( 1.252 1.333 0.000) 1.829 5.201 ( 0.850 -6.217 0.000) 6.275======================= Grid point 11 (8/80) =======================q-point: ( 0.25 0.17 0.00)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 8.55e-05 8.55e-05 8.55e-05 8.55e-05 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 Number of triplets: 96Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 0.503 ( 13.907 -3.995 0.000) 14.470 0.543 ( 9.902 4.798 0.000) 11.003 1.009 ( 5.314 1.506 0.000) 5.523 1.058 ( 11.170 10.016 0.000) 15.003 1.072 ( -5.692 3.051 0.000) 6.458 1.115 ( -4.868 3.872 0.000) 6.221 1.268 ( 0.137 -2.654 0.000) 2.658 1.357 ( -3.398 0.106 0.000) 3.400 1.475 ( 4.001 -5.615 0.000) 6.895 1.500 ( 1.677 -3.055 0.000) 3.485 1.693 ( 1.020 0.045 0.000) 1.021 1.774 ( -1.419 -2.762 0.000) 3.105 1.824 ( 1.790 -0.051 0.000) 1.791 1.971 ( 2.039 2.641 0.000) 3.337 2.147 ( -9.516 -8.453 0.000) 12.728 2.260 ( 11.617 11.090 0.000) 16.060 2.333 ( 8.359 10.804 0.000) 13.661 2.590 ( -13.284 -6.555 0.000) 14.813 3.075 ( -6.114 -3.685 0.000) 7.138 3.185 ( -7.496 -3.634 0.000) 8.330 3.259 ( 1.218 0.937 0.000) 1.537 3.448 ( -3.071 3.149 0.000) 4.398 3.548 ( 4.124 -1.356 0.000) 4.341 3.629 ( 1.369 1.490 0.000) 2.023 3.704 ( -0.837 -1.193 0.000) 1.457 3.771 ( -1.423 -0.631 0.000) 1.557 3.873 ( -1.064 2.693 0.000) 2.896 3.895 ( -0.841 0.590 0.000) 1.027 4.202 ( -2.686 1.376 0.000) 3.018 4.204 ( -1.653 -0.123 0.000) 1.658 4.218 ( 1.299 2.125 0.000) 2.490 4.450 ( -2.283 1.727 0.000) 2.863 4.559 ( 3.916 1.959 0.000) 4.379 4.653 ( 1.337 -2.906 0.000) 3.199 4.882 ( 2.842 -1.931 0.000) 3.436 5.180 ( -2.613 -6.802 0.000) 7.287======================= Grid point 12 (9/80) =======================q-point: ( 0.38 0.17 0.00)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 8.55e-05 8.55e-05 8.55e-05 8.55e-05 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 Number of triplets: 96Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 0.727 ( 8.974 2.895 0.000) 9.430 0.756 ( 11.179 -5.827 0.000) 12.607 0.976 ( -3.856 1.284 0.000) 4.064 0.998 ( -5.635 0.848 0.000) 5.699 1.110 ( 4.099 -0.048 0.000) 4.099 1.190 ( -0.608 3.441 0.000) 3.495 1.274 ( 0.639 -0.956 0.000) 1.150 1.308 ( 0.587 3.200 0.000) 3.253 1.507 ( 2.833 -0.740 0.000) 2.928 1.641 ( 7.853 -9.082 0.000) 12.006 1.702 ( -4.750 -0.837 0.000) 4.823 1.752 ( 5.870 -1.391 0.000) 6.033 1.869 ( 1.123 -1.797 0.000) 2.119 1.956 ( -9.504 -9.529 0.000) 13.458 2.003 ( 1.868 3.034 0.000) 3.563 2.328 ( -13.547 -3.735 0.000) 14.052 2.471 ( 11.018 8.256 0.000) 13.768 2.548 ( 12.576 9.295 0.000) 15.639 2.914 ( -10.321 0.977 0.000) 10.367 3.007 ( -10.542 1.491 0.000) 10.647 3.289 ( 1.894 1.269 0.000) 2.279 3.385 ( -3.113 3.055 0.000) 4.361 3.626 ( 3.668 -1.806 0.000) 4.088 3.659 ( 1.530 0.719 0.000) 1.690 3.691 ( -0.572 -1.032 0.000) 1.180 3.737 ( -2.082 -0.815 0.000) 2.236 3.862 ( -0.254 1.930 0.000) 1.947 3.876 ( -0.965 1.199 0.000) 1.539 4.159 ( -1.595 0.672 0.000) 1.731 4.161 ( -1.676 -0.675 0.000) 1.807 4.272 ( 3.206 1.597 0.000) 3.582 4.398 ( -3.020 1.464 0.000) 3.356 4.623 ( 2.672 0.595 0.000) 2.737 4.670 ( 0.252 -1.994 0.000) 2.010 4.950 ( 4.026 -4.805 0.000) 6.269 5.114 ( -3.996 -6.896 0.000) 7.970======================= Grid point 13 (10/80) =======================q-point: (-0.50 0.17 0.00)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 8.55e-05 8.55e-05 8.55e-05 8.55e-05 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 Number of triplets: 60Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 0.881 ( -6.928 1.360 0.000) 7.060 0.881 ( 6.928 1.360 0.000) 7.060 0.906 ( -4.576 -1.796 0.000) 4.915 0.906 ( 4.576 -1.796 0.000) 4.915 1.155 ( -1.371 -1.401 0.000) 1.960 1.155 ( 1.371 -1.401 0.000) 1.960 1.301 ( -1.722 2.538 0.000) 3.067 1.301 ( 1.722 2.538 0.000) 3.067 1.599 ( -5.781 -0.517 0.000) 5.804 1.599 ( 5.781 -0.517 0.000) 5.804 1.775 ( -7.275 -9.739 0.000) 12.156 1.775 ( 7.275 -9.739 0.000) 12.156 1.871 ( -3.591 -3.051 0.000) 4.712 1.871 ( 3.591 -3.051 0.000) 4.712 2.095 ( -9.243 1.127 0.000) 9.311 2.095 ( 9.243 1.127 0.000) 9.311 2.694 ( -11.918 5.044 0.000) 12.942 2.694 ( 11.918 5.044 0.000) 12.942 2.788 ( -12.083 6.005 0.000) 13.492 2.788 ( 12.083 6.005 0.000) 13.492 3.331 ( -2.512 1.966 0.000) 3.190 3.331 ( 2.512 1.966 0.000) 3.190 3.678 ( -1.102 -0.899 0.000) 1.422 3.678 ( 1.102 -0.899 0.000) 1.422 3.691 ( -2.526 -0.616 0.000) 2.600 3.691 ( 2.526 -0.616 0.000) 2.600 3.863 ( -0.377 1.534 0.000) 1.580 3.863 ( 0.377 1.534 0.000) 1.580 4.144 ( -0.052 -0.237 0.000) 0.242 4.144 ( 0.052 -0.237 0.000) 0.242 4.336 ( -3.334 1.371 0.000) 3.605 4.336 ( 3.334 1.371 0.000) 3.605 4.661 ( -1.229 -0.790 0.000) 1.461 4.661 ( 1.229 -0.790 0.000) 1.461 5.032 ( -4.377 -6.405 0.000) 7.758 5.032 ( 4.377 -6.405 0.000) 7.758======================= Grid point 18 (11/80) =======================q-point: ( 0.00 0.33 0.00)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 8.55e-05 8.55e-05 8.55e-05 8.55e-05 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 Number of triplets: 80Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 0.517 ( 0.000 12.288 0.000) 12.288 0.660 ( 0.000 12.867 0.000) 12.867 0.931 ( 0.000 1.725 0.000) 1.725 1.018 ( 0.000 -10.548 0.000) 10.548 1.068 ( 0.000 21.586 0.000) 21.586 1.189 ( 0.000 -3.954 0.000) 3.954 1.267 ( 0.000 -6.958 0.000) 6.958 1.359 ( 0.000 5.793 0.000) 5.793 1.542 ( 0.000 9.295 0.000) 9.295 1.574 ( 0.000 -3.194 0.000) 3.194 1.619 ( 0.000 -3.783 0.000) 3.783 1.773 ( 0.000 -5.990 0.000) 5.990 1.800 ( 0.000 6.458 0.000) 6.458 2.103 ( 0.000 9.527 0.000) 9.527 2.162 ( 0.000 16.744 0.000) 16.744 2.210 ( 0.000 -8.855 0.000) 8.855 2.488 ( 0.000 14.878 0.000) 14.878 2.690 ( 0.000 -15.052 0.000) 15.052 2.869 ( 0.000 -15.073 0.000) 15.073 3.096 ( 0.000 -12.155 0.000) 12.155 3.265 ( 0.000 1.534 0.000) 1.534 3.348 ( 0.000 -2.551 0.000) 2.551 3.599 ( 0.000 2.399 0.000) 2.399 3.668 ( 0.000 2.891 0.000) 2.891 3.696 ( 0.000 -2.001 0.000) 2.001 3.776 ( 0.000 -1.719 0.000) 1.719 3.917 ( 0.000 0.591 0.000) 0.591 3.969 ( 0.000 -1.603 0.000) 1.603 4.190 ( 0.000 1.465 0.000) 1.465 4.248 ( 0.000 -1.408 0.000) 1.408 4.430 ( 0.000 4.203 0.000) 4.203 4.460 ( 0.000 2.847 0.000) 2.847 4.499 ( 0.000 0.480 0.000) 0.480 4.589 ( 0.000 -2.683 0.000) 2.683 4.912 ( 0.000 4.576 0.000) 4.576 5.105 ( 0.000 -3.750 0.000) 3.750======================= Grid point 19 (12/80) =======================q-point: ( 0.12 0.33 0.00)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 8.55e-05 8.55e-05 8.55e-05 8.55e-05 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 Number of triplets: 96Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 0.566 ( 4.758 10.874 0.000) 11.869 0.595 ( -4.494 14.483 0.000) 15.164 0.960 ( 2.620 0.677 0.000) 2.706 1.055 ( 3.483 -10.941 0.000) 11.482 1.152 ( 6.825 15.970 0.000) 17.367 1.190 ( -0.025 -3.700 0.000) 3.700 1.283 ( -6.022 5.156 0.000) 7.928 1.299 ( 1.800 -5.126 0.000) 5.433 1.424 ( -6.539 1.454 0.000) 6.699 1.606 ( -1.341 7.169 0.000) 7.294 1.664 ( 2.827 -4.756 0.000) 5.533 1.756 ( -2.283 3.545 0.000) 4.216 1.778 ( 0.882 -3.774 0.000) 3.876 2.061 ( -1.607 8.885 0.000) 9.029 2.124 ( -8.101 -9.952 0.000) 12.832 2.312 ( 10.830 14.619 0.000) 18.194 2.517 ( 2.980 15.030 0.000) 15.322 2.590 ( -8.487 -13.463 0.000) 15.915 2.921 ( 3.556 -12.609 0.000) 13.100 3.108 ( 0.294 -10.783 0.000) 10.787 3.270 ( 0.603 1.696 0.000) 1.800 3.369 ( 2.297 -3.276 0.000) 4.001 3.593 ( -0.597 2.646 0.000) 2.712 3.665 ( -0.198 2.828 0.000) 2.835 3.688 ( -0.708 -1.922 0.000) 2.048 3.771 ( -0.540 -1.572 0.000) 1.663 3.913 ( -0.368 0.494 0.000) 0.616 3.940 ( -2.154 -0.293 0.000) 2.174 4.207 ( 1.450 1.451 0.000) 2.051 4.256 ( -0.233 -0.670 0.000) 0.709 4.342 ( -4.919 3.964 0.000) 6.317 4.490 ( -0.319 -1.235 0.000) 1.276 4.535 ( 3.913 2.490 0.000) 4.638 4.582 ( -0.676 -1.363 0.000) 1.521 4.891 ( -1.929 3.323 0.000) 3.842 5.085 ( -2.083 -5.154 0.000) 5.559======================= Grid point 20 (13/80) =======================q-point: ( 0.25 0.33 0.00)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 8.55e-05 8.55e-05 8.55e-05 8.55e-05 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 Number of triplets: 104Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 0.565 ( 2.320 8.932 0.000) 9.228 0.682 ( 6.772 7.997 0.000) 10.479 1.001 ( 0.341 -4.106 0.000) 4.120 1.113 ( 0.289 -7.080 0.000) 7.086 1.150 ( -3.983 4.275 0.000) 5.843 1.226 ( 1.446 0.004 0.000) 1.446 1.244 ( -0.596 2.684 0.000) 2.749 1.293 ( 2.581 5.621 0.000) 6.186 1.381 ( 1.006 -4.996 0.000) 5.096 1.555 ( -2.102 6.536 0.000) 6.865 1.683 ( -0.622 -6.291 0.000) 6.322 1.743 ( 0.587 3.651 0.000) 3.698 1.813 ( 1.850 -1.148 0.000) 2.177 1.936 ( -10.318 -10.294 0.000) 14.575 2.043 ( -0.363 4.784 0.000) 4.798 2.404 ( -10.241 -10.382 0.000) 14.583 2.520 ( 10.040 12.996 0.000) 16.423 2.604 ( 6.194 13.894 0.000) 15.212 2.964 ( 0.395 -6.977 0.000) 6.988 3.084 ( -2.792 -6.726 0.000) 7.283 3.291 ( 1.570 2.109 0.000) 2.629 3.428 ( 2.978 -3.883 0.000) 4.893 3.578 ( -0.670 3.081 0.000) 3.153 3.666 ( 0.339 2.108 0.000) 2.135 3.673 ( -0.737 -1.718 0.000) 1.870 3.754 ( -1.285 -1.240 0.000) 1.785 3.903 ( -0.622 0.317 0.000) 0.698 3.906 ( -1.237 0.616 0.000) 1.382 4.204 ( -2.711 0.316 0.000) 2.730 4.222 ( -2.846 0.302 0.000) 2.862 4.295 ( 1.107 4.949 0.000) 5.071 4.484 ( -1.022 0.327 0.000) 1.073 4.579 ( 0.810 -2.956 0.000) 3.065 4.596 ( 2.397 0.928 0.000) 2.570 4.851 ( -1.746 -0.126 0.000) 1.750 5.026 ( -3.860 -7.076 0.000) 8.060======================= Grid point 21 (14/80) =======================q-point: ( 0.38 0.33 0.00)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 8.55e-05 8.55e-05 8.55e-05 8.55e-05 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 Number of triplets: 96Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 0.671 ( 7.520 -0.673 0.000) 7.550 0.807 ( 5.320 3.301 0.000) 6.261 0.957 ( -3.370 -2.772 0.000) 4.363 1.046 ( -4.877 2.621 0.000) 5.537 1.111 ( -0.260 0.815 0.000) 0.855 1.221 ( -4.004 -3.744 0.000) 5.482 1.287 ( 4.063 2.431 0.000) 4.735 1.323 ( 2.861 1.400 0.000) 3.185 1.471 ( 6.491 -4.491 0.000) 7.894 1.527 ( -1.085 1.863 0.000) 2.156 1.654 ( -2.363 -5.419 0.000) 5.912 1.712 ( -9.971 -8.933 0.000) 13.388 1.779 ( 3.004 2.985 0.000) 4.235 1.861 ( 0.213 -1.225 0.000) 1.243 2.046 ( 0.831 1.773 0.000) 1.958 2.216 ( -8.758 -6.046 0.000) 10.643 2.686 ( 7.661 10.899 0.000) 13.322 2.750 ( 8.151 9.115 0.000) 12.228 2.930 ( -3.827 -0.344 0.000) 3.842 3.007 ( -4.986 -1.926 0.000) 5.345 3.331 ( 2.634 2.824 0.000) 3.862 3.444 ( -1.671 1.057 0.000) 1.977 3.592 ( 2.373 -0.433 0.000) 2.412 3.662 ( -0.443 -1.600 0.000) 1.660 3.677 ( 0.661 0.950 0.000) 1.158 3.722 ( -1.933 -0.856 0.000) 2.114 3.890 ( -0.515 0.694 0.000) 0.864 3.891 ( -0.533 0.250 0.000) 0.588 4.151 ( -1.999 -0.116 0.000) 2.003 4.167 ( -2.471 -0.073 0.000) 2.472 4.339 ( 2.677 4.824 0.000) 5.517 4.445 ( -2.662 2.958 0.000) 3.980 4.607 ( 1.606 -3.951 0.000) 4.265 4.627 ( 0.826 -0.867 0.000) 1.197 4.838 ( 0.580 -4.382 0.000) 4.420 4.946 ( -4.209 -7.894 0.000) 8.946======================= Grid point 22 (15/80) =======================q-point: (-0.50 0.33 0.00)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 8.55e-05 8.55e-05 8.55e-05 8.55e-05 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 Number of triplets: 64Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 0.806 ( -5.394 -5.456 0.000) 7.672 0.806 ( 5.394 -5.456 0.000) 7.672 0.961 ( -3.695 5.135 0.000) 6.327 0.961 ( 3.695 5.135 0.000) 6.327 1.139 ( -3.306 -1.095 0.000) 3.483 1.139 ( 3.306 -1.095 0.000) 3.483 1.350 ( -1.470 1.971 0.000) 2.458 1.350 ( 1.470 1.971 0.000) 2.458 1.553 ( -5.339 -5.284 0.000) 7.512 1.553 ( 5.339 -5.284 0.000) 7.512 1.587 ( -4.842 -5.264 0.000) 7.152 1.587 ( 4.842 -5.264 0.000) 7.152 1.839 ( -2.591 0.034 0.000) 2.591 1.839 ( 2.591 0.034 0.000) 2.591 2.089 ( -4.137 -1.081 0.000) 4.276 2.089 ( 4.137 -1.081 0.000) 4.276 2.826 ( -6.635 6.037 0.000) 8.971 2.826 ( 6.635 6.037 0.000) 8.971 2.895 ( -6.685 3.520 0.000) 7.556 2.895 ( 6.685 3.520 0.000) 7.556 3.390 ( -3.265 3.323 0.000) 4.658 3.390 ( 3.265 3.323 0.000) 4.658 3.642 ( -2.075 -1.994 0.000) 2.878 3.642 ( 2.075 -1.994 0.000) 2.878 3.690 ( -0.995 0.091 0.000) 0.999 3.690 ( 0.995 0.091 0.000) 0.999 3.886 ( -0.028 0.485 0.000) 0.486 3.886 ( 0.028 0.485 0.000) 0.486 4.137 ( -0.545 -0.385 0.000) 0.668 4.137 ( 0.545 -0.385 0.000) 0.668 4.392 ( -2.791 4.146 0.000) 4.998 4.392 ( 2.791 4.146 0.000) 4.998 4.629 ( -0.600 -2.650 0.000) 2.717 4.629 ( 0.600 -2.650 0.000) 2.717 4.874 ( -3.014 -7.183 0.000) 7.790 4.874 ( 3.014 -7.183 0.000) 7.790======================= Grid point 27 (16/80) =======================q-point: ( 0.00 -0.50 0.00)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 8.55e-05 8.55e-05 8.55e-05 8.55e-05 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 Number of triplets: 40Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 0.766 ( 0.000 -10.486 0.000) 10.486 0.766 ( 0.000 10.486 0.000) 10.486 0.894 ( 0.000 -5.660 0.000) 5.660 0.894 ( 0.000 5.660 0.000) 5.660 1.160 ( 0.000 -2.509 0.000) 2.509 1.160 ( 0.000 2.509 0.000) 2.509 1.446 ( 0.000 -13.656 0.000) 13.656 1.446 ( 0.000 13.656 0.000) 13.656 1.481 ( 0.000 -5.393 0.000) 5.393 1.481 ( 0.000 5.393 0.000) 5.393 1.661 ( 0.000 -4.093 0.000) 4.093 1.661 ( 0.000 4.093 0.000) 4.093 2.003 ( 0.000 -10.680 0.000) 10.680 2.003 ( 0.000 10.680 0.000) 10.680 2.363 ( 0.000 -14.922 0.000) 14.922 2.363 ( 0.000 14.922 0.000) 14.922 2.524 ( 0.000 -17.308 0.000) 17.308 2.524 ( 0.000 17.308 0.000) 17.308 2.807 ( 0.000 -14.960 0.000) 14.960 2.807 ( 0.000 14.960 0.000) 14.960 3.302 ( 0.000 -1.958 0.000) 1.958 3.302 ( 0.000 1.958 0.000) 1.958 3.649 ( 0.000 -2.377 0.000) 2.377 3.649 ( 0.000 2.377 0.000) 2.377 3.729 ( 0.000 -2.690 0.000) 2.690 3.729 ( 0.000 2.690 0.000) 2.690 3.937 ( 0.000 -1.311 0.000) 1.311 3.937 ( 0.000 1.311 0.000) 1.311 4.219 ( 0.000 -1.365 0.000) 1.365 4.219 ( 0.000 1.365 0.000) 1.365 4.490 ( 0.000 -1.519 0.000) 1.519 4.490 ( 0.000 1.519 0.000) 1.519 4.526 ( 0.000 -3.238 0.000) 3.238 4.526 ( 0.000 3.238 0.000) 3.238 5.013 ( 0.000 -4.826 0.000) 4.826 5.013 ( 0.000 4.826 0.000) 4.826======================= Grid point 29 (17/80) =======================q-point: ( 0.12 -0.50 0.00)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 8.55e-05 8.55e-05 8.55e-05 8.55e-05 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 Number of triplets: 64Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 0.785 ( 1.294 -5.972 0.000) 6.111 0.785 ( 1.294 5.972 0.000) 6.111 0.887 ( -0.153 -4.336 0.000) 4.338 0.887 ( -0.153 4.336 0.000) 4.338 1.187 ( 2.860 -3.350 0.000) 4.405 1.187 ( 2.860 3.350 0.000) 4.405 1.374 ( -6.670 -1.358 0.000) 6.807 1.374 ( -6.670 1.358 0.000) 6.807 1.485 ( 1.253 -11.200 0.000) 11.270 1.485 ( 1.253 11.200 0.000) 11.270 1.717 ( 3.851 -2.025 0.000) 4.351 1.717 ( 3.851 2.025 0.000) 4.351 1.907 ( -8.175 -10.111 0.000) 13.002 1.907 ( -8.175 10.111 0.000) 13.002 2.298 ( -5.202 -12.395 0.000) 13.442 2.298 ( -5.202 12.395 0.000) 13.442 2.628 ( 8.097 -14.927 0.000) 16.982 2.628 ( 8.097 14.927 0.000) 16.982 2.835 ( 2.512 -14.328 0.000) 14.547 2.835 ( 2.512 14.328 0.000) 14.547 3.312 ( 1.117 -1.361 0.000) 1.761 3.312 ( 1.117 1.361 0.000) 1.761 3.644 ( -0.499 -2.169 0.000) 2.226 3.644 ( -0.499 2.169 0.000) 2.226 3.726 ( -0.344 -2.290 0.000) 2.315 3.726 ( -0.344 2.290 0.000) 2.315 3.927 ( -0.887 -0.379 0.000) 0.965 3.927 ( -0.887 0.379 0.000) 0.965 4.234 ( 0.882 -1.193 0.000) 1.484 4.234 ( 0.882 1.193 0.000) 1.484 4.429 ( -3.268 -1.509 0.000) 3.600 4.429 ( -3.268 1.509 0.000) 3.600 4.568 ( 1.835 -0.152 0.000) 1.841 4.568 ( 1.835 0.152 0.000) 1.841 4.979 ( -3.297 -4.299 0.000) 5.418 4.979 ( -3.297 4.299 0.000) 5.418======================= Grid point 31 (18/80) =======================q-point: ( 0.25 -0.50 0.00)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 8.55e-05 8.55e-05 8.55e-05 8.55e-05 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 Number of triplets: 64Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 0.775 ( -2.014 -5.761 0.000) 6.103 0.775 ( -2.014 5.761 0.000) 6.103 0.927 ( 4.178 -5.659 0.000) 7.034 0.927 ( 4.178 5.659 0.000) 7.034 1.240 ( -6.623 -1.669 0.000) 6.830 1.240 ( -6.623 1.669 0.000) 6.830 1.265 ( 4.833 -2.992 0.000) 5.684 1.265 ( 4.833 2.992 0.000) 5.684 1.503 ( -0.136 -10.259 0.000) 10.260 1.503 ( -0.136 10.259 0.000) 10.260 1.716 ( -6.607 -7.200 0.000) 9.772 1.716 ( -6.607 7.200 0.000) 9.772 1.805 ( 1.089 -0.982 0.000) 1.467 1.805 ( 1.089 0.982 0.000) 1.467 2.191 ( -5.460 -6.255 0.000) 8.303 2.191 ( -5.460 6.255 0.000) 8.303 2.776 ( 6.623 -10.828 0.000) 12.693 2.776 ( 6.623 10.828 0.000) 12.693 2.884 ( 2.269 -11.584 0.000) 11.804 2.884 ( 2.269 11.584 0.000) 11.804 3.347 ( 2.544 -2.032 0.000) 3.256 3.347 ( 2.544 2.032 0.000) 3.256 3.633 ( -0.543 -1.795 0.000) 1.875 3.633 ( -0.543 1.795 0.000) 1.875 3.715 ( -0.745 -1.552 0.000) 1.722 3.715 ( -0.745 1.552 0.000) 1.722 3.909 ( -0.868 -0.020 0.000) 0.869 3.909 ( -0.868 0.020 0.000) 0.869 4.216 ( -2.837 -0.154 0.000) 2.841 4.216 ( -2.837 0.154 0.000) 2.841 4.411 ( 1.482 -3.249 0.000) 3.571 4.411 ( 1.482 3.249 0.000) 3.571 4.584 ( -0.136 -1.197 0.000) 1.205 4.584 ( -0.136 1.197 0.000) 1.205 4.900 ( -4.462 -3.524 0.000) 5.686 4.900 ( -4.462 3.524 0.000) 5.686======================= Grid point 33 (19/80) =======================q-point: ( 0.38 -0.50 0.00)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 8.55e-05 8.55e-05 8.55e-05 8.55e-05 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 Number of triplets: 64Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 0.743 ( -0.900 -6.269 0.000) 6.333 0.743 ( -0.900 6.269 0.000) 6.333 1.015 ( 4.258 -6.059 0.000) 7.406 1.015 ( 4.258 6.059 0.000) 7.406 1.134 ( -4.067 -0.869 0.000) 4.159 1.134 ( -4.067 0.869 0.000) 4.159 1.352 ( 2.944 -0.993 0.000) 3.107 1.352 ( 2.944 0.993 0.000) 3.107 1.470 ( -1.722 -7.092 0.000) 7.299 1.470 ( -1.722 7.092 0.000) 7.299 1.603 ( -4.631 -2.789 0.000) 5.406 1.603 ( -4.631 2.789 0.000) 5.406 1.834 ( 1.165 -0.543 0.000) 1.285 1.834 ( 1.165 0.543 0.000) 1.285 2.105 ( -3.182 -1.684 0.000) 3.600 2.105 ( -3.182 1.684 0.000) 3.600 2.871 ( 3.177 -5.659 0.000) 6.490 2.871 ( 3.177 5.659 0.000) 6.490 2.916 ( 1.048 -6.156 0.000) 6.245 2.916 ( 1.048 6.156 0.000) 6.245 3.403 ( 2.914 -2.740 0.000) 4.000 3.403 ( 2.914 2.740 0.000) 4.000 3.622 ( -0.628 -1.724 0.000) 1.835 3.622 ( -0.628 1.724 0.000) 1.835 3.699 ( -0.774 -0.449 0.000) 0.894 3.699 ( -0.774 0.449 0.000) 0.894 3.895 ( -0.606 -0.010 0.000) 0.606 3.895 ( -0.606 0.010 0.000) 0.606 4.158 ( -2.538 -0.113 0.000) 2.540 4.158 ( -2.538 0.113 0.000) 2.540 4.455 ( 2.328 -3.498 0.000) 4.202 4.455 ( 2.328 3.498 0.000) 4.202 4.570 ( -1.053 -2.756 0.000) 2.950 4.570 ( -1.053 2.756 0.000) 2.950 4.824 ( -3.071 -2.240 0.000) 3.801 4.824 ( -3.071 2.240 0.000) 3.801======================= Grid point 35 (20/80) =======================q-point: (-0.50 -0.50 0.00)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 8.55e-05 8.55e-05 8.55e-05 8.55e-05 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 Number of triplets: 40Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 0.737 ( 0.000 0.000 0.000) 0.000 0.737 ( 0.000 0.000 0.000) 0.000 1.064 ( 0.000 -0.000 0.000) 0.000 1.064 ( 0.000 0.000 0.000) 0.000 1.093 ( 0.000 -0.000 0.000) 0.000 1.093 ( 0.000 0.000 0.000) 0.000 1.356 ( 0.000 0.000 0.000) 0.000 1.356 ( 0.000 0.000 0.000) 0.000 1.499 ( 0.000 0.000 0.000) 0.000 1.499 ( 0.000 0.000 0.000) 0.000 1.528 ( -0.000 0.000 0.000) 0.000 1.528 ( -0.000 0.000 0.000) 0.000 1.846 ( 0.000 0.000 0.000) 0.000 1.846 ( 0.000 0.000 0.000) 0.000 2.073 ( -0.000 0.000 0.000) 0.000 2.073 ( -0.000 0.000 0.000) 0.000 2.901 ( 0.000 0.000 0.000) 0.000 2.901 ( 0.000 0.000 0.000) 0.000 2.926 ( 0.000 -0.000 0.000) 0.000 2.926 ( 0.000 -0.000 0.000) 0.000 3.437 ( 0.000 0.000 0.000) 0.000 3.437 ( 0.000 0.000 0.000) 0.000 3.613 ( 0.000 0.000 0.000) 0.000 3.613 ( 0.000 0.000 0.000) 0.000 3.691 ( 0.000 0.000 0.000) 0.000 3.691 ( 0.000 0.000 0.000) 0.000 3.888 ( 0.000 0.000 0.000) 0.000 3.888 ( 0.000 0.000 0.000) 0.000 4.132 ( 0.000 0.000 0.000) 0.000 4.132 ( 0.000 0.000 0.000) 0.000 4.481 ( 0.000 -0.000 0.000) 0.000 4.481 ( 0.000 0.000 0.000) 0.000 4.556 ( 0.000 0.000 0.000) 0.000 4.556 ( 0.000 0.000 0.000) 0.000 4.793 ( 0.000 0.000 0.000) 0.000 4.793 ( 0.000 0.000 0.000) 0.000======================= Grid point 63 (21/80) =======================q-point: ( 0.00 0.00 0.14)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 8.55e-05 8.55e-05 8.55e-05 8.55e-05 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 Number of triplets: 80Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 0.251 ( 0.000 0.000 12.304) 12.304 0.280 ( 0.000 0.000 13.474) 13.474 0.538 ( 0.000 0.000 25.227) 25.227 0.935 ( 0.000 0.000 -0.004) 0.004 1.172 ( 0.000 0.000 0.206) 0.206 1.196 ( 0.000 0.000 0.832) 0.832 1.324 ( 0.000 0.000 1.054) 1.054 1.358 ( 0.000 0.000 -3.318) 3.318 1.449 ( 0.000 0.000 -5.196) 5.196 1.550 ( 0.000 0.000 -7.111) 7.111 1.550 ( 0.000 0.000 -4.272) 4.272 1.743 ( 0.000 0.000 -0.487) 0.487 1.752 ( 0.000 0.000 0.001) 0.001 1.775 ( 0.000 0.000 6.394) 6.394 1.876 ( 0.000 0.000 -8.758) 8.758 1.972 ( 0.000 0.000 4.502) 4.502 2.648 ( 0.000 0.000 15.593) 15.593 3.066 ( 0.000 0.000 2.445) 2.445 3.083 ( 0.000 0.000 -8.508) 8.508 3.268 ( 0.000 0.000 -15.700) 15.700 3.364 ( 0.000 0.000 5.863) 5.863 3.444 ( 0.000 0.000 -0.904) 0.904 3.594 ( 0.000 0.000 -0.916) 0.916 3.693 ( 0.000 0.000 -4.488) 4.488 3.697 ( 0.000 0.000 -0.202) 0.202 3.814 ( 0.000 0.000 0.536) 0.536 3.877 ( 0.000 0.000 3.388) 3.388 3.910 ( 0.000 0.000 -0.550) 0.550 4.267 ( 0.000 0.000 0.067) 0.067 4.290 ( 0.000 0.000 0.450) 0.450 4.306 ( 0.000 0.000 4.755) 4.755 4.415 ( 0.000 0.000 2.269) 2.269 4.466 ( 0.000 0.000 -0.426) 0.426 4.662 ( 0.000 0.000 0.993) 0.993 4.787 ( 0.000 0.000 -1.328) 1.328 5.088 ( 0.000 0.000 -2.804) 2.804======================= Grid point 64 (22/80) =======================q-point: ( 0.12 0.00 0.14)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 8.55e-05 8.55e-05 8.55e-05 8.55e-05 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 Number of triplets: 112Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 0.342 ( 7.120 0.000 9.029) 11.498 0.400 ( 12.173 0.000 6.799) 13.943 0.695 ( 12.925 0.000 16.519) 20.975 0.916 ( 0.964 0.000 0.833) 1.274 1.140 ( -4.939 0.000 0.031) 4.939 1.145 ( -2.413 0.000 0.384) 2.444 1.293 ( -1.501 0.000 -1.191) 1.916 1.419 ( 3.205 0.000 1.093) 3.387 1.486 ( 1.972 0.000 -6.657) 6.942 1.525 ( -2.125 0.000 -3.147) 3.797 1.601 ( 1.067 0.000 -3.900) 4.043 1.706 ( 2.097 0.000 -0.571) 2.173 1.843 ( 10.016 0.000 -1.653) 10.151 1.858 ( 0.601 0.000 -13.648) 13.661 1.922 ( 6.832 0.000 5.829) 8.981 1.951 ( -1.943 0.000 4.273) 4.694 2.612 ( -3.379 0.000 15.543) 15.906 2.931 ( -10.054 0.000 0.624) 10.073 3.134 ( 0.985 0.000 -5.040) 5.135 3.228 ( -4.437 0.000 -15.111) 15.749 3.348 ( -2.069 0.000 5.409) 5.791 3.417 ( -2.492 0.000 -0.849) 2.633 3.579 ( -0.509 0.000 -1.287) 1.384 3.628 ( -2.457 0.000 7.092) 7.506 3.712 ( 1.246 0.000 -3.262) 3.492 3.817 ( -0.561 0.000 0.611) 0.830 3.870 ( -0.630 0.000 3.585) 3.640 3.905 ( -0.643 0.000 -0.258) 0.693 4.197 ( -2.678 0.000 2.874) 3.928 4.244 ( -1.924 0.000 -0.030) 1.924 4.274 ( -3.243 0.000 4.714) 5.722 4.446 ( 3.221 0.000 0.149) 3.225 4.468 ( -0.735 0.000 0.427) 0.850 4.682 ( 1.625 0.000 1.674) 2.333 4.809 ( 2.519 0.000 -2.001) 3.217 5.173 ( 3.109 0.000 -8.452) 9.005======================= Grid point 65 (23/80) =======================q-point: ( 0.25 0.00 0.14)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 8.55e-05 8.55e-05 8.55e-05 8.55e-05 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 Number of triplets: 116Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 0.517 ( 9.953 0.000 3.058) 10.412 0.641 ( 11.851 0.000 2.206) 12.055 0.914 ( 7.461 0.000 0.884) 7.513 1.012 ( 8.841 0.000 2.502) 9.189 1.038 ( -4.991 0.000 0.115) 4.992 1.089 ( -3.002 0.000 0.154) 3.005 1.268 ( -1.527 0.000 -1.426) 2.089 1.379 ( -4.297 0.000 4.046) 5.902 1.508 ( 0.131 0.000 0.208) 0.246 1.595 ( 7.112 0.000 -1.897) 7.361 1.629 ( 3.896 0.000 -3.041) 4.943 1.777 ( 3.955 0.000 -4.842) 6.252 1.862 ( 0.616 0.000 -10.212) 10.231 1.889 ( -3.579 0.000 4.189) 5.510 2.046 ( 4.780 0.000 3.028) 5.659 2.083 ( 13.195 0.000 -2.593) 13.448 2.542 ( -2.854 0.000 14.589) 14.865 2.701 ( -13.395 0.000 3.662) 13.887 3.085 ( -6.802 0.000 -3.997) 7.889 3.096 ( -8.880 0.000 -11.957) 14.894 3.291 ( -1.776 0.000 3.991) 4.368 3.387 ( -1.201 0.000 -0.057) 1.203 3.591 ( 1.540 0.000 -1.879) 2.430 3.633 ( 1.889 0.000 5.159) 5.494 3.723 ( -0.296 0.000 -1.884) 1.907 3.795 ( -1.527 0.000 0.760) 1.706 3.858 ( -0.563 0.000 3.321) 3.369 3.886 ( -1.176 0.000 0.391) 1.239 4.201 ( -3.050 0.000 0.952) 3.195 4.203 ( 2.274 0.000 0.440) 2.316 4.207 ( -2.500 0.000 1.290) 2.814 4.440 ( -2.016 0.000 0.839) 2.184 4.524 ( 4.438 0.000 -0.852) 4.519 4.708 ( 0.807 0.000 2.000) 2.157 4.876 ( 4.228 0.000 -2.880) 5.116 5.180 ( -1.661 0.000 -7.177) 7.366======================= Grid point 66 (24/80) =======================q-point: ( 0.38 0.00 0.14)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 8.55e-05 8.55e-05 8.55e-05 8.55e-05 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 Number of triplets: 112Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 0.703 ( 9.167 0.000 0.602) 9.187 0.829 ( 7.103 0.000 -0.318) 7.110 0.962 ( -2.887 0.000 0.616) 2.952 0.994 ( -5.508 0.000 -0.838) 5.571 1.033 ( 5.734 0.000 -4.113) 7.056 1.162 ( 2.845 0.000 -2.011) 3.484 1.238 ( -0.774 0.000 0.073) 0.778 1.313 ( -2.887 0.000 1.803) 3.404 1.528 ( 3.165 0.000 0.950) 3.304 1.715 ( -0.182 0.000 1.640) 1.651 1.734 ( 6.729 0.000 -2.439) 7.157 1.830 ( 1.409 0.000 -8.540) 8.655 1.869 ( 6.350 0.000 5.481) 8.388 1.897 ( 3.029 0.000 -2.014) 3.638 2.069 ( -2.705 0.000 3.373) 4.324 2.320 ( 5.698 0.000 -2.572) 6.251 2.450 ( -6.792 0.000 5.598) 8.802 2.551 ( 4.469 0.000 8.564) 9.660 2.893 ( -12.185 0.000 -2.428) 12.424 2.902 ( -10.821 0.000 -6.698) 12.727 3.291 ( 1.117 0.000 1.709) 2.042 3.357 ( -1.811 0.000 0.711) 1.946 3.627 ( 2.068 0.000 -2.145) 2.979 3.677 ( 2.465 0.000 2.800) 3.730 3.703 ( -1.636 0.000 -1.398) 2.152 3.762 ( -1.872 0.000 0.906) 2.080 3.850 ( -0.166 0.000 2.206) 2.213 3.865 ( -0.925 0.000 0.888) 1.282 4.153 ( -1.440 0.000 0.434) 1.504 4.169 ( -1.663 0.000 0.109) 1.667 4.261 ( 3.471 0.000 0.185) 3.476 4.392 ( -2.937 0.000 0.784) 3.040 4.607 ( 3.988 0.000 -0.569) 4.028 4.707 ( -0.932 0.000 1.391) 1.674 4.964 ( 4.677 0.000 -3.882) 6.078 5.128 ( -3.488 0.000 -5.969) 6.914======================= Grid point 67 (25/80) =======================q-point: (-0.50 0.00 0.14)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 8.55e-05 8.55e-05 8.55e-05 8.55e-05 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 Number of triplets: 72Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 0.866 ( -7.623 0.000 -0.604) 7.647 0.866 ( 7.623 0.000 -0.604) 7.647 0.915 ( -2.612 0.000 0.059) 2.613 0.915 ( 2.612 0.000 0.059) 2.613 1.135 ( -4.311 0.000 -4.301) 6.089 1.135 ( 4.311 0.000 -4.301) 6.089 1.258 ( -2.547 0.000 0.227) 2.557 1.258 ( 2.547 0.000 0.227) 2.557 1.627 ( -6.094 0.000 1.369) 6.246 1.627 ( 6.094 0.000 1.369) 6.246 1.827 ( -2.275 0.000 -6.110) 6.520 1.827 ( 2.275 0.000 -6.110) 6.520 1.978 ( -5.374 0.000 3.285) 6.298 1.978 ( 5.374 0.000 3.285) 6.298 2.106 ( -14.885 0.000 5.983) 16.043 2.106 ( 14.885 0.000 5.983) 16.043 2.640 ( -13.676 0.000 -1.777) 13.791 2.640 ( 13.676 0.000 -1.777) 13.791 2.698 ( -9.862 0.000 0.045) 9.862 2.698 ( 9.862 0.000 0.045) 9.862 3.321 ( -1.829 0.000 1.080) 2.124 3.321 ( 1.829 0.000 1.080) 2.124 3.667 ( -1.992 0.000 -1.821) 2.699 3.667 ( 1.992 0.000 -1.821) 2.699 3.723 ( -2.201 0.000 1.524) 2.677 3.723 ( 2.201 0.000 1.524) 2.677 3.852 ( -0.377 0.000 1.328) 1.381 3.852 ( 0.377 0.000 1.328) 1.381 4.146 ( -0.539 0.000 0.081) 0.545 4.146 ( 0.539 0.000 0.081) 0.545 4.330 ( -3.495 0.000 0.498) 3.530 4.330 ( 3.495 0.000 0.498) 3.530 4.672 ( -2.672 0.000 0.356) 2.696 4.672 ( 2.672 0.000 0.356) 2.696 5.051 ( -4.354 0.000 -4.941) 6.586 5.051 ( 4.354 0.000 -4.941) 6.586======================= Grid point 72 (26/80) =======================q-point: ( 0.00 0.17 0.14)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 8.55e-05 8.55e-05 8.55e-05 8.55e-05 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 Number of triplets: 105Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 0.391 ( 0.000 8.499 9.854) 13.013 0.445 ( 0.000 12.199 7.899) 14.533 0.734 ( 0.000 15.521 13.865) 20.811 0.920 ( 0.000 1.781 2.834) 3.347 1.214 ( 0.000 -9.176 -1.645) 9.322 1.245 ( 0.000 4.193 -0.262) 4.201 1.287 ( 0.000 9.125 -0.410) 9.134 1.312 ( 0.000 -0.836 2.850) 2.970 1.340 ( 0.000 -7.425 -7.629) 10.646 1.565 ( 0.000 0.525 -3.562) 3.601 1.672 ( 0.000 3.675 -1.024) 3.815 1.761 ( 0.000 1.355 2.228) 2.608 1.810 ( 0.000 5.827 -0.176) 5.829 1.905 ( 0.000 8.077 -0.634) 8.101 1.916 ( 0.000 2.975 -7.468) 8.039 1.990 ( 0.000 3.720 -1.665) 4.076 2.621 ( 0.000 -1.996 14.942) 15.075 2.975 ( 0.000 -8.702 2.618) 9.088 3.030 ( 0.000 -5.226 -8.576) 10.043 3.214 ( 0.000 -6.304 -13.117) 14.553 3.312 ( 0.000 -3.747 5.570) 6.713 3.399 ( 0.000 -3.277 -1.120) 3.463 3.580 ( 0.000 -1.206 5.498) 5.629 3.616 ( 0.000 1.254 0.085) 1.257 3.690 ( 0.000 -0.399 -3.944) 3.965 3.794 ( 0.000 -1.646 -0.216) 1.660 3.924 ( 0.000 1.070 0.803) 1.338 4.029 ( 0.000 6.008 -1.868) 6.292 4.203 ( 0.000 -5.833 6.436) 8.686 4.275 ( 0.000 -0.977 -0.024) 0.978 4.320 ( 0.000 3.832 -0.573) 3.875 4.380 ( 0.000 -0.169 -1.550) 1.559 4.517 ( 0.000 2.224 2.555) 3.387 4.646 ( 0.000 -1.346 1.058) 1.712 4.824 ( 0.000 3.256 -0.775) 3.347 5.114 ( 0.000 0.179 -3.953) 3.957======================= Grid point 73 (27/80) =======================q-point: ( 0.12 0.17 0.14)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 8.55e-05 8.55e-05 8.55e-05 8.55e-05 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 Number of triplets: 168Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 0.402 ( 1.942 8.516 8.692) 12.322 0.487 ( 6.425 6.198 9.678) 13.167 0.855 ( 8.750 10.133 5.593) 14.509 0.942 ( 3.383 4.306 2.822) 6.161 1.170 ( -5.571 1.811 -1.775) 6.121 1.216 ( -4.467 4.150 -1.063) 6.189 1.268 ( 1.039 -3.592 -2.310) 4.396 1.323 ( 3.433 -4.084 3.478) 6.369 1.408 ( 4.786 -3.965 -4.328) 7.574 1.530 ( -4.735 1.980 -0.517) 5.159 1.668 ( -3.862 2.921 -1.972) 5.229 1.696 ( 2.525 -0.162 -0.968) 2.709 1.882 ( -0.175 -0.247 -2.895) 2.911 1.944 ( 3.157 2.507 0.868) 4.123 1.988 ( 5.432 7.357 -4.189) 10.059 2.020 ( 6.850 9.664 -1.636) 11.958 2.564 ( -5.415 -3.873 12.732) 14.368 2.849 ( -9.269 -7.437 2.144) 12.075 3.084 ( 1.672 -4.811 -5.674) 7.624 3.180 ( -2.596 -4.183 -10.237) 11.359 3.302 ( -1.039 -3.035 5.312) 6.205 3.422 ( 0.884 -0.744 -2.817) 3.044 3.579 ( 0.444 -1.133 6.413) 6.528 3.606 ( -0.502 1.783 -1.021) 2.115 3.700 ( 0.745 -1.005 -3.205) 3.440 3.787 ( -0.759 -1.601 0.122) 1.776 3.916 ( -0.880 1.322 0.906) 1.829 3.981 ( -3.944 4.877 2.226) 6.655 4.168 ( -0.363 -1.497 1.315) 2.026 4.252 ( -3.485 0.193 -0.262) 3.501 4.287 ( -1.099 0.913 1.794) 2.294 4.461 ( 4.510 1.625 -1.255) 4.956 4.503 ( -1.523 2.431 1.711) 3.340 4.647 ( 0.889 -2.478 1.542) 3.051 4.832 ( 0.909 1.891 -1.008) 2.328 5.133 ( 0.612 -3.088 -5.432) 6.279======================= Grid point 74 (28/80) =======================q-point: ( 0.25 0.17 0.14)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 8.55e-05 8.55e-05 8.55e-05 8.55e-05 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 Number of triplets: 168Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 0.519 ( 9.031 1.593 3.704) 9.891 0.646 ( 9.265 1.996 6.938) 11.746 0.974 ( 4.689 2.617 -2.418) 5.890 1.053 ( -3.964 1.497 -1.578) 4.521 1.075 ( 5.259 5.321 1.024) 7.551 1.117 ( -4.381 3.823 0.043) 5.815 1.282 ( 0.484 -1.622 -1.672) 2.379 1.381 ( -3.888 -1.197 3.769) 5.546 1.465 ( 4.144 -5.411 -0.651) 6.846 1.503 ( 4.656 -0.905 0.642) 4.787 1.608 ( -1.150 -0.763 -4.945) 5.134 1.772 ( 3.830 -0.540 -2.460) 4.583 1.840 ( -3.479 -1.098 -0.980) 3.777 1.979 ( 1.815 4.006 -0.217) 4.403 2.062 ( 1.810 1.967 0.699) 2.763 2.232 ( 11.877 10.577 -3.091) 16.201 2.454 ( -4.455 -4.958 6.685) 9.440 2.651 ( -10.662 -5.342 5.311) 13.054 3.060 ( -4.362 -0.570 -3.273) 5.483 3.117 ( -4.473 -0.272 -5.384) 7.005 3.283 ( -0.325 -0.490 3.217) 3.271 3.413 ( -1.476 1.935 -2.124) 3.230 3.600 ( 1.358 -0.119 1.227) 1.834 3.618 ( 1.951 0.009 2.300) 3.017 3.710 ( 0.092 -1.235 -2.288) 2.602 3.766 ( -1.287 -1.664 0.798) 2.250 3.892 ( -1.363 1.745 1.625) 2.747 3.922 ( -2.117 2.700 2.073) 4.008 4.180 ( -0.744 -1.038 -1.002) 1.623 4.206 ( 0.351 0.188 0.128) 0.418 4.239 ( -2.880 2.378 1.925) 4.202 4.463 ( -2.463 2.006 1.086) 3.357 4.541 ( 3.901 1.395 -1.332) 4.352 4.673 ( 1.254 -3.063 1.500) 3.633 4.861 ( 2.151 -1.279 -1.956) 3.176 5.116 ( -2.234 -5.293 -5.656) 8.062======================= Grid point 75 (29/80) =======================q-point: ( 0.38 0.17 0.14)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 8.55e-05 8.55e-05 8.55e-05 8.55e-05 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 Number of triplets: 168Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 0.699 ( 8.907 -0.302 -0.349) 8.919 0.819 ( 8.076 -0.036 3.592) 8.839 0.955 ( -4.623 -0.794 -1.665) 4.977 1.017 ( -4.335 2.520 1.132) 5.140 1.069 ( 4.274 2.274 -3.334) 5.878 1.172 ( 0.884 1.807 -1.280) 2.384 1.275 ( -1.538 1.218 -1.584) 2.522 1.304 ( -1.483 -0.562 1.344) 2.079 1.524 ( 2.918 -0.394 1.021) 3.116 1.623 ( 6.189 -8.199 -1.560) 10.391 1.655 ( 4.756 -4.775 -4.503) 8.105 1.750 ( -4.989 -2.496 0.030) 5.579 1.832 ( 1.894 -1.296 -2.806) 3.625 2.002 ( -5.003 -3.692 2.143) 6.577 2.053 ( 3.837 3.542 6.675) 8.475 2.364 ( -6.477 -4.026 2.608) 8.060 2.452 ( 7.292 9.124 -2.722) 11.993 2.523 ( 1.726 -1.737 -0.610) 2.523 2.943 ( -6.526 6.170 1.238) 9.066 3.002 ( -6.984 5.062 -0.031) 8.626 3.297 ( 1.501 0.592 1.139) 1.975 3.376 ( -2.204 1.840 -0.590) 2.931 3.632 ( 1.822 0.178 -1.687) 2.489 3.661 ( 1.993 -0.834 2.539) 3.334 3.701 ( -0.802 -0.692 -1.255) 1.642 3.739 ( -1.503 -1.654 1.273) 2.572 3.873 ( -0.554 1.554 1.428) 2.182 3.890 ( -1.320 1.886 1.051) 2.530 4.151 ( -1.111 -0.823 -0.285) 1.412 4.176 ( -2.388 1.179 1.237) 2.937 4.267 ( 3.588 0.791 -0.460) 3.703 4.408 ( -3.266 1.469 0.788) 3.667 4.610 ( 3.193 0.211 -0.855) 3.312 4.683 ( -0.339 -2.234 0.973) 2.460 4.915 ( 3.338 -4.285 -3.281) 6.346 5.058 ( -3.587 -6.104 -5.181) 8.773======================= Grid point 76 (30/80) =======================q-point: (-0.50 0.17 0.14)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 8.55e-05 8.55e-05 8.55e-05 8.55e-05 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 Number of triplets: 105Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 0.849 ( -6.561 -0.854 -1.822) 6.862 0.849 ( 6.561 -0.854 -1.822) 6.862 0.940 ( -4.409 1.182 1.872) 4.933 0.940 ( 4.409 1.182 1.872) 4.933 1.136 ( -3.078 0.624 -1.800) 3.620 1.136 ( 3.078 0.624 -1.800) 3.620 1.278 ( -1.633 1.334 -1.290) 2.472 1.278 ( 1.633 1.334 -1.290) 2.472 1.620 ( -6.189 -0.794 1.109) 6.337 1.620 ( 6.189 -0.794 1.109) 6.337 1.714 ( -2.169 -9.181 -4.734) 10.554 1.714 ( 2.169 -9.181 -4.734) 10.554 1.883 ( -4.776 -4.121 1.040) 6.393 1.883 ( 4.776 -4.121 1.040) 6.393 2.187 ( -9.035 1.139 8.180) 12.241 2.187 ( 9.035 1.139 8.180) 12.241 2.563 ( -2.426 1.167 -8.215) 8.645 2.563 ( 2.426 1.167 -8.215) 8.645 2.888 ( -2.795 10.202 4.976) 11.690 2.888 ( 2.795 10.202 4.976) 11.690 3.333 ( -2.160 1.240 0.325) 2.511 3.333 ( 2.160 1.240 0.325) 2.511 3.665 ( -1.457 -0.083 -1.624) 2.183 3.665 ( 1.457 -0.083 -1.624) 2.183 3.709 ( -1.595 -1.295 1.750) 2.699 3.709 ( 1.595 -1.295 1.750) 2.699 3.872 ( -0.461 1.531 1.002) 1.887 3.872 ( 0.461 1.531 1.002) 1.887 4.146 ( -0.625 0.000 0.331) 0.707 4.146 ( 0.625 0.000 0.331) 0.707 4.339 ( -3.793 1.016 0.223) 3.933 4.339 ( 3.793 1.016 0.223) 3.933 4.660 ( -1.968 -1.076 0.044) 2.243 4.660 ( 1.968 -1.076 0.044) 2.243 4.985 ( -3.833 -5.882 -4.399) 8.284 4.985 ( 3.833 -5.882 -4.399) 8.284======================= Grid point 81 (31/80) =======================q-point: ( 0.00 0.33 0.14)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 8.55e-05 8.55e-05 8.55e-05 8.55e-05 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 Number of triplets: 110Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 0.577 ( 0.000 9.369 5.792) 11.014 0.700 ( 0.000 11.023 3.523) 11.572 0.911 ( 0.000 2.573 -0.543) 2.630 1.012 ( 0.000 -9.760 -0.492) 9.773 1.113 ( 0.000 7.587 2.847) 8.104 1.202 ( 0.000 -5.434 -4.802) 7.252 1.273 ( 0.000 4.951 4.630) 6.779 1.371 ( 0.000 6.582 3.632) 7.517 1.530 ( 0.000 10.207 -1.055) 10.261 1.541 ( 0.000 -2.570 -2.388) 3.508 1.672 ( 0.000 -2.440 3.248) 4.063 1.806 ( 0.000 -5.203 2.585) 5.810 1.817 ( 0.000 4.678 1.956) 5.071 2.022 ( 0.000 1.777 -11.669) 11.804 2.094 ( 0.000 10.699 -0.106) 10.699 2.178 ( 0.000 14.447 -0.730) 14.466 2.607 ( 0.000 0.290 7.152) 7.157 2.730 ( 0.000 -11.827 4.371) 12.609 2.837 ( 0.000 -13.033 -4.404) 13.757 3.023 ( 0.000 -10.669 -7.367) 12.966 3.273 ( 0.000 -0.040 1.277) 1.277 3.337 ( 0.000 -2.504 -0.966) 2.684 3.619 ( 0.000 3.324 2.364) 4.079 3.640 ( 0.000 0.936 -1.165) 1.494 3.676 ( 0.000 -0.862 -3.108) 3.225 3.751 ( 0.000 -2.419 -0.383) 2.449 3.951 ( 0.000 1.536 2.411) 2.859 4.054 ( 0.000 -2.909 5.549) 6.265 4.165 ( 0.000 1.862 -1.817) 2.602 4.245 ( 0.000 -1.682 -0.318) 1.712 4.396 ( 0.000 1.359 -3.879) 4.110 4.398 ( 0.000 2.758 -2.801) 3.931 4.558 ( 0.000 1.630 3.922) 4.247 4.614 ( 0.000 -1.535 2.280) 2.748 4.910 ( 0.000 4.618 -0.371) 4.633 5.084 ( 0.000 -2.805 -2.172) 3.548======================= Grid point 82 (32/80) =======================q-point: ( 0.12 0.33 0.14)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 8.55e-05 8.55e-05 8.55e-05 8.55e-05 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 Number of triplets: 168Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 0.604 ( 1.727 9.012 4.683) 10.302 0.673 ( -0.473 10.927 5.857) 12.407 0.947 ( 2.732 1.715 -0.793) 3.322 1.035 ( 1.954 -9.364 -1.785) 9.731 1.121 ( 1.029 3.707 -0.065) 3.848 1.232 ( 3.171 -4.651 -3.488) 6.622 1.266 ( -3.215 5.797 0.294) 6.635 1.335 ( -1.290 4.811 5.695) 7.566 1.440 ( -5.316 3.276 1.847) 6.512 1.582 ( 0.675 4.123 -2.299) 4.768 1.669 ( -2.757 -1.147 0.937) 3.129 1.743 ( -0.395 1.942 -0.403) 2.022 1.842 ( -0.325 -1.918 2.805) 3.414 1.993 ( -1.039 0.519 -5.350) 5.475 2.113 ( -0.124 5.165 1.380) 5.348 2.283 ( 8.479 13.344 -3.244) 16.139 2.508 ( -6.089 -1.372 0.194) 6.245 2.655 ( -6.167 -8.557 3.867) 11.234 2.937 ( 6.800 -8.316 0.384) 10.749 3.052 ( 2.094 -7.940 -4.879) 9.551 3.270 ( 0.141 0.005 1.432) 1.439 3.372 ( 2.933 -2.878 -1.005) 4.230 3.612 ( -0.600 2.943 1.960) 3.586 3.631 ( -0.623 0.556 -1.360) 1.596 3.682 ( 0.481 -0.409 -2.329) 2.413 3.748 ( -0.409 -2.137 -0.205) 2.186 3.943 ( -0.887 1.211 2.213) 2.674 4.015 ( -3.115 -1.070 5.038) 6.019 4.181 ( 1.567 2.405 -2.543) 3.835 4.252 ( -2.470 -0.283 -0.553) 2.547 4.293 ( -1.880 -0.094 -2.212) 2.904 4.500 ( 4.116 1.544 -2.821) 5.223 4.544 ( -1.194 0.741 3.610) 3.874 4.607 ( -0.482 -0.590 2.148) 2.279 4.884 ( -2.382 3.003 -0.754) 3.906 5.061 ( -2.363 -3.728 -2.407) 5.027======================= Grid point 83 (33/80) =======================q-point: ( 0.25 0.33 0.14)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 8.55e-05 8.55e-05 8.55e-05 8.55e-05 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 Number of triplets: 170Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 0.625 ( 2.251 7.756 5.437) 9.735 0.738 ( 5.566 6.564 5.071) 9.989 0.975 ( -0.546 -2.910 -2.444) 3.839 1.080 ( 2.121 -2.996 -2.256) 4.308 1.136 ( -0.673 0.410 -1.998) 2.148 1.204 ( -0.728 2.898 0.031) 2.988 1.256 ( -4.110 2.628 0.130) 4.880 1.332 ( 5.132 -1.657 1.101) 5.504 1.378 ( -2.587 -0.897 1.859) 3.309 1.559 ( -1.101 4.417 -0.010) 4.553 1.610 ( -2.976 -1.128 -5.136) 6.042 1.763 ( 0.359 0.308 0.129) 0.490 1.812 ( -2.220 -1.772 -0.799) 2.951 2.002 ( 1.535 -2.898 4.589) 5.640 2.046 ( -6.128 -1.304 2.474) 6.736 2.374 ( -2.594 -1.485 -3.646) 4.714 2.496 ( 5.934 8.221 -4.651) 11.155 2.565 ( -0.866 2.032 0.889) 2.381 3.041 ( 3.517 -1.748 5.212) 6.526 3.079 ( 0.532 -3.063 -0.547) 3.157 3.284 ( 1.318 0.732 0.616) 1.628 3.423 ( 1.772 -1.550 -1.655) 2.878 3.605 ( 0.147 1.493 2.906) 3.271 3.626 ( 0.315 -0.248 -2.275) 2.310 3.689 ( 0.115 -0.189 -1.391) 1.408 3.733 ( -1.197 -1.601 0.199) 2.009 3.919 ( -1.346 0.823 1.894) 2.465 3.960 ( -2.351 0.732 3.283) 4.104 4.168 ( -3.282 -0.103 -2.684) 4.241 4.224 ( 1.475 1.521 -0.411) 2.158 4.284 ( -0.718 1.671 0.032) 1.819 4.509 ( -2.367 1.588 1.583) 3.261 4.559 ( 2.168 -0.846 -1.339) 2.684 4.610 ( 0.861 -1.201 0.912) 1.737 4.835 ( -2.247 -0.833 -1.554) 2.856 4.997 ( -4.072 -5.314 -2.779) 7.248======================= Grid point 84 (34/80) =======================q-point: ( 0.38 0.33 0.14)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 8.55e-05 8.55e-05 8.55e-05 8.55e-05 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 Number of triplets: 168Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 0.707 ( 5.682 1.764 3.423) 6.864 0.844 ( 4.113 1.353 3.223) 5.398 0.939 ( -1.911 -0.434 -1.648) 2.560 1.064 ( -4.126 0.835 1.424) 4.444 1.111 ( 0.399 1.967 -0.281) 2.026 1.201 ( -2.014 -1.212 -1.007) 2.557 1.255 ( 3.629 -0.955 -2.500) 4.509 1.317 ( -1.096 2.401 -0.064) 2.639 1.462 ( 6.058 -5.029 -1.009) 7.938 1.526 ( -1.887 -0.946 -1.678) 2.697 1.579 ( -0.735 -2.812 -5.120) 5.887 1.705 ( -5.209 -2.233 1.366) 5.830 1.792 ( -0.296 -1.817 -0.537) 1.918 1.906 ( -6.452 -3.641 0.801) 7.452 2.067 ( 4.087 -0.941 4.606) 6.229 2.270 ( -6.336 -4.552 2.486) 8.188 2.593 ( 4.254 6.570 -7.997) 11.191 2.628 ( 4.040 6.538 -4.139) 8.730 3.066 ( -0.138 4.339 6.816) 8.081 3.082 ( -0.271 2.526 6.831) 7.288 3.323 ( 2.666 2.056 -0.545) 3.410 3.426 ( -1.450 2.176 -1.916) 3.242 3.625 ( 1.839 -0.759 2.026) 2.840 3.643 ( 1.215 -1.339 -1.441) 2.312 3.684 ( -0.633 -0.247 -0.923) 1.146 3.704 ( -1.714 -1.547 0.768) 2.433 3.900 ( -0.514 0.886 1.327) 1.676 3.923 ( -1.569 1.000 1.617) 2.465 4.130 ( -0.564 -0.899 -0.678) 1.260 4.201 ( -3.156 0.894 2.280) 3.994 4.311 ( 3.175 3.571 -2.326) 5.314 4.451 ( -3.472 2.474 0.286) 4.273 4.598 ( 1.839 -2.552 -0.634) 3.209 4.625 ( 0.458 -2.164 -0.294) 2.231 4.812 ( 0.122 -4.567 -2.461) 5.189 4.913 ( -4.291 -6.382 -3.029) 8.265======================= Grid point 85 (35/80) =======================q-point: (-0.50 0.33 0.14)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 8.55e-05 8.55e-05 8.55e-05 8.55e-05 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 Number of triplets: 106Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 0.816 ( -5.026 -2.446 0.895) 5.661 0.816 ( 5.026 -2.446 0.895) 5.661 0.979 ( -4.317 3.263 1.670) 5.663 0.979 ( 4.317 3.263 1.670) 5.663 1.146 ( -2.988 -0.665 0.532) 3.107 1.146 ( 2.988 -0.665 0.532) 3.107 1.309 ( -1.449 1.783 -2.888) 3.691 1.309 ( 1.449 1.783 -2.888) 3.691 1.516 ( -1.466 -7.656 -3.705) 8.630 1.516 ( 1.466 -7.656 -3.705) 8.630 1.606 ( -4.581 -1.352 1.397) 4.977 1.606 ( 4.581 -1.352 1.397) 4.977 1.812 ( -2.973 -2.443 -1.626) 4.178 1.812 ( 2.973 -2.443 -1.626) 4.178 2.157 ( -5.227 -1.990 4.515) 7.188 2.157 ( 5.227 -1.990 4.515) 7.188 2.655 ( -1.372 4.940 -7.517) 9.099 2.655 ( 1.372 4.940 -7.517) 9.099 3.069 ( -0.630 6.317 8.943) 10.967 3.069 ( 0.630 6.317 8.943) 10.967 3.380 ( -2.983 3.228 -1.100) 4.531 3.380 ( 2.983 3.228 -1.100) 4.531 3.662 ( -1.176 -1.344 -2.215) 2.845 3.662 ( 1.176 -1.344 -2.215) 2.845 3.670 ( -1.133 -1.194 2.374) 2.889 3.670 ( 1.133 -1.194 2.374) 2.889 3.901 ( -0.622 0.997 1.047) 1.574 3.901 ( 0.622 0.997 1.047) 1.574 4.146 ( -2.091 -0.019 1.020) 2.326 4.146 ( 2.091 -0.019 1.020) 2.326 4.380 ( -3.789 3.040 -1.105) 4.982 4.380 ( 3.789 3.040 -1.105) 4.982 4.624 ( -0.698 -2.721 -0.467) 2.847 4.624 ( 0.698 -2.721 -0.467) 2.847 4.842 ( -2.868 -6.399 -3.032) 7.640 4.842 ( 2.868 -6.399 -3.032) 7.640======================= Grid point 90 (36/80) =======================q-point: ( 0.00 -0.50 0.14)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 8.55e-05 8.55e-05 8.55e-05 8.55e-05 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 Number of triplets: 70Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 0.776 ( 0.000 -8.448 1.126) 8.523 0.776 ( 0.000 8.448 1.126) 8.523 0.907 ( 0.000 -3.193 1.229) 3.421 0.907 ( 0.000 3.193 1.229) 3.421 1.126 ( 0.000 -1.052 -1.879) 2.153 1.126 ( 0.000 1.052 -1.879) 2.153 1.456 ( 0.000 -5.535 -0.774) 5.589 1.456 ( 0.000 5.535 -0.774) 5.589 1.555 ( 0.000 -9.607 6.749) 11.741 1.555 ( 0.000 9.607 6.749) 11.741 1.679 ( 0.000 -5.404 1.738) 5.677 1.679 ( 0.000 5.404 1.738) 5.677 1.953 ( 0.000 -6.643 -4.155) 7.836 1.953 ( 0.000 6.643 -4.155) 7.836 2.370 ( 0.000 -15.096 1.086) 15.135 2.370 ( 0.000 15.096 1.086) 15.135 2.517 ( 0.000 -16.542 -1.387) 16.600 2.517 ( 0.000 16.542 -1.387) 16.600 2.795 ( 0.000 -10.131 -1.345) 10.220 2.795 ( 0.000 10.131 -1.345) 10.220 3.293 ( 0.000 -1.512 -0.416) 1.568 3.293 ( 0.000 1.512 -0.416) 1.568 3.657 ( 0.000 -0.786 -1.670) 1.846 3.657 ( 0.000 0.786 -1.670) 1.846 3.692 ( 0.000 -3.240 0.053) 3.240 3.692 ( 0.000 3.240 0.053) 3.240 3.993 ( 0.000 -2.444 3.961) 4.654 3.993 ( 0.000 2.444 3.961) 4.654 4.207 ( 0.000 -1.888 -1.062) 2.166 4.207 ( 0.000 1.888 -1.062) 2.166 4.421 ( 0.000 -0.077 -4.539) 4.539 4.421 ( 0.000 0.077 -4.539) 4.539 4.586 ( 0.000 -0.870 3.934) 4.029 4.586 ( 0.000 0.870 3.934) 4.029 5.006 ( 0.000 -4.277 -0.860) 4.363 5.006 ( 0.000 4.277 -0.860) 4.363======================= Grid point 92 (37/80) =======================q-point: ( 0.12 -0.50 0.14)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 8.55e-05 8.55e-05 8.55e-05 8.55e-05 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 Number of triplets: 112Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 0.763 ( -0.712 0.000 0.007) 0.712 0.813 ( 3.113 -0.000 0.906) 3.242 0.897 ( 1.524 0.000 1.415) 2.079 0.936 ( -0.499 0.000 3.831) 3.863 1.132 ( 1.358 -0.000 -3.636) 3.881 1.162 ( 3.846 0.000 -1.383) 4.087 1.344 ( -6.667 0.000 -0.816) 6.717 1.441 ( -7.411 0.000 3.872) 8.362 1.509 ( 1.274 -0.000 0.472) 1.358 1.553 ( -2.129 0.000 5.671) 6.057 1.689 ( 0.597 -0.000 -2.009) 2.096 1.747 ( 3.582 0.000 1.484) 3.877 1.872 ( -6.315 -0.000 -2.707) 6.871 1.930 ( -1.666 0.000 2.263) 2.811 2.238 ( -9.524 0.000 -1.540) 9.648 2.378 ( -1.695 -0.000 4.567) 4.872 2.543 ( 1.549 -0.000 -8.154) 8.299 2.560 ( 4.660 0.000 -4.846) 6.723 2.852 ( 7.353 0.000 2.382) 7.729 2.903 ( 7.060 -0.000 2.948) 7.651 3.279 ( 0.169 0.000 -0.457) 0.487 3.334 ( 2.645 -0.000 -0.102) 2.647 3.635 ( -1.217 -0.000 -3.503) 3.708 3.654 ( -0.947 0.000 1.256) 1.573 3.696 ( 0.575 -0.000 -2.859) 2.916 3.701 ( 0.339 0.000 1.984) 2.013 3.962 ( -1.962 0.000 3.039) 3.617 3.991 ( -0.912 -0.000 4.243) 4.340 4.228 ( 1.610 0.000 -0.283) 1.635 4.231 ( 1.652 -0.000 -0.883) 1.873 4.295 ( -5.810 0.000 -6.155) 8.464 4.515 ( 3.271 0.000 -3.463) 4.763 4.542 ( -2.278 0.000 4.762) 5.279 4.612 ( 0.668 -0.000 2.801) 2.879 4.938 ( -5.085 0.000 -2.355) 5.604 4.999 ( -2.310 -0.000 0.045) 2.310======================= Grid point 94 (38/80) =======================q-point: ( 0.25 -0.50 0.14)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 8.55e-05 8.55e-05 8.55e-05 8.55e-05 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 Number of triplets: 112Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 0.755 ( 0.144 0.000 0.889) 0.901 0.873 ( -2.269 0.000 6.038) 6.451 0.900 ( 2.930 -0.000 -0.907) 3.067 0.955 ( 3.856 0.000 1.362) 4.090 1.175 ( 1.981 -0.000 -4.997) 5.375 1.225 ( -4.399 0.000 0.180) 4.403 1.274 ( 6.891 0.000 -0.923) 6.953 1.296 ( -7.119 0.000 3.320) 7.855 1.483 ( -4.696 -0.000 -0.849) 4.772 1.513 ( -1.333 0.000 -0.529) 1.434 1.645 ( -4.474 -0.000 -4.466) 6.322 1.755 ( -5.085 0.000 1.400) 5.274 1.788 ( 0.495 0.000 0.749) 0.898 1.938 ( 1.289 -0.000 8.868) 8.961 2.060 ( -7.418 -0.000 -6.010) 9.547 2.307 ( -4.717 -0.000 3.554) 5.906 2.607 ( 4.272 -0.000 -9.027) 9.987 2.646 ( 3.763 0.000 -7.046) 7.988 3.004 ( 7.229 0.000 7.271) 10.253 3.032 ( 5.751 0.000 7.019) 9.074 3.301 ( 2.159 0.000 -1.239) 2.489 3.389 ( 2.931 -0.000 0.490) 2.972 3.618 ( -0.338 0.000 -4.060) 4.074 3.633 ( -0.991 0.000 0.983) 1.396 3.699 ( -0.689 -0.000 2.751) 2.836 3.702 ( -0.030 0.000 -2.422) 2.422 3.928 ( -1.463 0.000 2.046) 2.515 3.965 ( -1.676 0.000 3.531) 3.908 4.169 ( -4.424 0.000 -2.761) 5.214 4.246 ( -0.285 0.000 1.291) 1.322 4.306 ( 3.573 0.000 -4.539) 5.776 4.501 ( -1.438 0.000 3.468) 3.754 4.554 ( 0.623 -0.000 -2.016) 2.110 4.611 ( -0.684 0.000 1.851) 1.973 4.832 ( -5.240 0.000 -4.027) 6.609 4.929 ( -4.550 -0.000 0.231) 4.556======================= Grid point 96 (39/80) =======================q-point: ( 0.38 -0.50 0.14)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 8.55e-05 8.55e-05 8.55e-05 8.55e-05 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 Number of triplets: 112Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 0.768 ( 0.930 0.000 2.888) 3.034 0.807 ( -2.536 -0.000 5.106) 5.701 0.989 ( 4.370 -0.000 -1.531) 4.630 1.024 ( 2.802 0.000 0.240) 2.812 1.128 ( -2.659 0.000 0.598) 2.726 1.175 ( -4.955 0.000 2.634) 5.612 1.262 ( 4.139 -0.000 -4.003) 5.758 1.391 ( 2.480 0.000 -0.373) 2.508 1.406 ( -2.295 -0.000 -4.190) 4.778 1.455 ( -2.468 0.000 -2.341) 3.401 1.567 ( -2.867 0.000 -0.586) 2.926 1.672 ( -4.009 0.000 2.649) 4.805 1.780 ( -0.763 -0.000 -1.333) 1.536 1.866 ( -5.931 0.000 -2.667) 6.503 2.054 ( 3.927 -0.000 2.560) 4.687 2.218 ( -4.400 0.000 2.877) 5.257 2.679 ( 2.889 0.000 -7.346) 7.894 2.699 ( 1.719 -0.000 -7.204) 7.406 3.106 ( 3.239 -0.000 10.104) 10.611 3.112 ( 2.575 0.000 9.231) 9.583 3.363 ( 4.062 0.000 -1.917) 4.492 3.438 ( 1.674 -0.000 0.418) 1.726 3.620 ( -0.351 0.000 0.494) 0.606 3.622 ( 0.555 0.000 -4.554) 4.588 3.675 ( -1.537 0.000 3.680) 3.988 3.693 ( -0.963 0.000 -1.556) 1.830 3.909 ( -0.428 0.000 1.429) 1.492 3.932 ( -1.511 0.000 2.039) 2.538 4.120 ( -0.497 0.000 -1.035) 1.148 4.210 ( -3.200 -0.000 2.797) 4.250 4.377 ( 3.578 0.000 -4.379) 5.655 4.479 ( -1.275 0.000 -0.508) 1.372 4.555 ( -0.016 0.000 -0.416) 0.416 4.590 ( -1.387 0.000 1.100) 1.770 4.762 ( -1.636 0.000 -4.082) 4.397 4.839 ( -4.440 0.000 -0.475) 4.466======================= Grid point 98 (40/80) =======================q-point: (-0.50 -0.50 0.14)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 8.55e-05 8.55e-05 8.55e-05 8.55e-05 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 Number of triplets: 70Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 0.781 ( -0.553 0.000 3.992) 4.031 0.781 ( 0.553 0.000 3.992) 4.031 1.044 ( -0.949 0.000 -1.492) 1.768 1.044 ( 0.949 0.000 -1.492) 1.768 1.114 ( -1.255 -0.000 1.978) 2.343 1.114 ( 1.255 0.000 1.978) 2.343 1.337 ( -3.748 -0.000 -1.704) 4.118 1.337 ( 3.748 0.000 -1.704) 4.118 1.422 ( -3.343 0.000 -4.374) 5.505 1.422 ( 3.343 0.000 -4.374) 5.505 1.589 ( -4.339 0.000 2.559) 5.038 1.589 ( 4.339 0.000 2.559) 5.038 1.787 ( -2.048 0.000 -3.928) 4.430 1.787 ( 2.048 0.000 -3.928) 4.430 2.135 ( -4.275 0.000 3.203) 5.342 2.135 ( 4.275 0.000 3.203) 5.342 2.712 ( -0.479 0.000 -6.818) 6.835 2.712 ( 0.479 0.000 -6.818) 6.835 3.135 ( -0.079 0.000 10.168) 10.169 3.135 ( 0.079 0.000 10.168) 10.169 3.433 ( -2.393 0.000 -0.840) 2.536 3.433 ( 2.393 0.000 -0.840) 2.536 3.622 ( -0.518 0.000 -1.073) 1.192 3.622 ( 0.518 0.000 -1.073) 1.192 3.669 ( -1.108 0.000 0.476) 1.206 3.669 ( 1.108 0.000 0.476) 1.206 3.911 ( -0.622 0.000 1.348) 1.485 3.911 ( 0.622 0.000 1.348) 1.485 4.145 ( -2.832 0.000 1.455) 3.184 4.145 ( 2.832 0.000 1.455) 3.184 4.440 ( -2.788 0.000 -3.433) 4.423 4.440 ( 2.788 0.000 -3.433) 4.423 4.565 ( -1.040 0.000 0.490) 1.150 4.565 ( 1.040 0.000 0.490) 1.150 4.771 ( -2.321 0.000 -2.120) 3.144 4.771 ( 2.321 0.000 -2.120) 3.144======================= Grid point 126 (41/80) =======================q-point: ( 0.00 0.00 0.29)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 8.55e-05 8.55e-05 8.55e-05 8.55e-05 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 Number of triplets: 80Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 0.489 ( 0.000 0.000 11.217) 11.217 0.535 ( 0.000 0.000 11.884) 11.884 0.906 ( 0.000 0.000 3.953) 3.953 0.945 ( 0.000 0.000 4.411) 4.411 1.164 ( 0.000 0.000 -3.301) 3.301 1.245 ( 0.000 0.000 -8.888) 8.888 1.260 ( 0.000 0.000 11.605) 11.605 1.279 ( 0.000 0.000 -8.599) 8.599 1.346 ( 0.000 0.000 -11.155) 11.155 1.395 ( 0.000 0.000 4.905) 4.905 1.536 ( 0.000 0.000 0.857) 0.857 1.637 ( 0.000 0.000 -4.024) 4.024 1.763 ( 0.000 0.000 1.910) 1.910 1.886 ( 0.000 0.000 3.637) 3.637 1.947 ( 0.000 0.000 9.992) 9.992 2.028 ( 0.000 0.000 0.903) 0.903 2.889 ( 0.000 0.000 -10.759) 10.759 2.911 ( 0.000 0.000 -18.755) 18.755 2.948 ( 0.000 0.000 13.661) 13.661 3.145 ( 0.000 0.000 5.368) 5.368 3.413 ( 0.000 0.000 -2.285) 2.285 3.468 ( 0.000 0.000 4.258) 4.258 3.577 ( 0.000 0.000 -0.869) 0.869 3.580 ( 0.000 0.000 -6.503) 6.503 3.704 ( 0.000 0.000 1.276) 1.276 3.824 ( 0.000 0.000 0.344) 0.344 3.884 ( 0.000 0.000 -1.910) 1.910 3.892 ( 0.000 0.000 -1.543) 1.543 4.276 ( 0.000 0.000 0.801) 0.801 4.300 ( 0.000 0.000 0.448) 0.448 4.377 ( 0.000 0.000 1.953) 1.953 4.454 ( 0.000 0.000 -0.841) 0.841 4.528 ( 0.000 0.000 8.573) 8.573 4.683 ( 0.000 0.000 0.965) 0.965 4.753 ( 0.000 0.000 -1.802) 1.802 5.006 ( 0.000 0.000 -5.334) 5.334======================= Grid point 127 (42/80) =======================q-point: ( 0.12 0.00 0.29)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 8.55e-05 8.55e-05 8.55e-05 8.55e-05 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 Number of triplets: 112Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 0.551 ( 1.983 0.000 10.786) 10.967 0.561 ( 6.587 0.000 8.523) 10.772 0.892 ( -0.916 0.000 -0.109) 0.923 0.976 ( 3.519 0.000 5.458) 6.495 1.117 ( -3.996 0.000 -2.328) 4.624 1.160 ( -4.946 0.000 -0.520) 4.973 1.226 ( -1.504 0.000 -6.653) 6.821 1.350 ( 0.783 0.000 -11.300) 11.327 1.430 ( 9.640 0.000 4.665) 10.709 1.464 ( 5.629 0.000 2.611) 6.205 1.565 ( 1.189 0.000 0.073) 1.191 1.680 ( 4.116 0.000 -3.078) 5.140 1.764 ( -7.189 0.000 4.265) 8.359 1.830 ( 7.552 0.000 0.658) 7.581 2.003 ( -2.444 0.000 0.951) 2.623 2.064 ( 6.730 0.000 8.058) 10.499 2.866 ( -2.719 0.000 -7.932) 8.385 2.884 ( -2.486 0.000 -13.226) 13.457 2.907 ( -4.269 0.000 8.418) 9.439 3.106 ( -4.286 0.000 3.120) 5.302 3.388 ( -1.774 0.000 -1.975) 2.655 3.445 ( -2.128 0.000 4.244) 4.748 3.531 ( -1.268 0.000 -3.829) 4.033 3.635 ( 2.221 0.000 -3.701) 4.316 3.719 ( 1.065 0.000 3.173) 3.347 3.829 ( 0.218 0.000 0.506) 0.552 3.876 ( -0.430 0.000 -1.471) 1.533 3.903 ( 0.748 0.000 -1.091) 1.323 4.243 ( -3.689 0.000 1.609) 4.025 4.248 ( -2.320 0.000 0.460) 2.366 4.399 ( -0.567 0.000 5.787) 5.814 4.464 ( -2.616 0.000 2.679) 3.744 4.470 ( 0.461 0.000 -0.208) 0.506 4.723 ( 2.585 0.000 2.444) 3.558 4.755 ( 0.848 0.000 -3.178) 3.289 5.024 ( 0.966 0.000 -6.822) 6.890======================= Grid point 128 (43/80) =======================q-point: ( 0.25 0.00 0.29)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 8.55e-05 8.55e-05 8.55e-05 8.55e-05 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 Number of triplets: 116Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 0.617 ( 4.725 0.000 6.534) 8.063 0.702 ( 7.304 0.000 3.639) 8.160 0.903 ( 2.317 0.000 -1.529) 2.776 1.037 ( -3.874 0.000 -0.471) 3.902 1.052 ( 0.219 0.000 0.212) 0.305 1.078 ( -0.358 0.000 -0.203) 0.411 1.203 ( -0.776 0.000 -5.809) 5.861 1.366 ( 0.346 0.000 -7.449) 7.457 1.531 ( -0.652 0.000 0.746) 0.990 1.581 ( 5.719 0.000 -0.260) 5.725 1.650 ( -3.502 0.000 0.254) 3.511 1.664 ( 10.396 0.000 6.562) 12.294 1.780 ( 5.941 0.000 -0.920) 6.012 1.940 ( -2.343 0.000 -0.042) 2.343 2.034 ( 11.564 0.000 -0.310) 11.569 2.171 ( 3.914 0.000 7.962) 8.872 2.768 ( -7.694 0.000 0.663) 7.723 2.794 ( -6.781 0.000 6.114) 9.131 2.825 ( -3.528 0.000 -10.158) 10.753 2.983 ( -8.256 0.000 -3.898) 9.130 3.356 ( -1.485 0.000 1.147) 1.877 3.407 ( -1.487 0.000 3.089) 3.428 3.531 ( 1.059 0.000 -4.039) 4.175 3.655 ( -0.075 0.000 -4.153) 4.154 3.735 ( 0.645 0.000 4.434) 4.481 3.820 ( -1.186 0.000 1.709) 2.081 3.870 ( -0.157 0.000 -0.501) 0.525 3.914 ( 0.275 0.000 0.225) 0.356 4.200 ( -2.547 0.000 -0.033) 2.548 4.213 ( 0.812 0.000 0.369) 0.892 4.299 ( -6.120 0.000 6.597) 8.999 4.455 ( -1.861 0.000 0.506) 1.928 4.513 ( 4.494 0.000 -0.031) 4.494 4.754 ( 0.453 0.000 2.516) 2.556 4.794 ( 2.945 0.000 -5.229) 6.001 5.022 ( -1.169 0.000 -7.678) 7.767======================= Grid point 129 (44/80) =======================q-point: ( 0.38 0.00 0.29)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 8.55e-05 8.55e-05 8.55e-05 8.55e-05 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 Number of triplets: 112Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 0.723 ( 6.043 0.000 1.695) 6.277 0.826 ( 5.400 0.000 0.070) 5.400 0.946 ( -2.854 0.000 -3.524) 4.534 0.972 ( -3.032 0.000 -0.028) 3.032 0.995 ( 2.263 0.000 0.431) 2.304 1.125 ( 0.504 0.000 -0.530) 0.731 1.201 ( 0.929 0.000 -4.090) 4.194 1.330 ( -4.050 0.000 -1.468) 4.307 1.537 ( 2.607 0.000 0.080) 2.609 1.635 ( 2.800 0.000 -7.274) 7.795 1.682 ( 2.733 0.000 -2.414) 3.647 1.745 ( -3.738 0.000 0.127) 3.740 1.912 ( 7.913 0.000 2.878) 8.420 2.015 ( 11.570 0.000 8.670) 14.458 2.190 ( -2.598 0.000 7.938) 8.352 2.261 ( 10.618 0.000 -2.742) 10.966 2.585 ( -9.926 0.000 6.931) 12.106 2.687 ( -3.148 0.000 1.241) 3.384 2.753 ( -3.912 0.000 -4.687) 6.105 2.795 ( -11.044 0.000 -7.008) 13.080 3.342 ( 0.072 0.000 2.820) 2.821 3.381 ( -1.361 0.000 2.005) 2.423 3.562 ( 1.970 0.000 -4.238) 4.674 3.638 ( -1.537 0.000 -4.461) 4.718 3.748 ( 0.785 0.000 3.788) 3.868 3.792 ( -1.469 0.000 2.195) 2.641 3.871 ( 0.287 0.000 0.363) 0.463 3.907 ( -1.031 0.000 1.343) 1.693 4.160 ( -1.207 0.000 0.406) 1.273 4.206 ( -3.439 0.000 4.007) 5.280 4.259 ( 3.508 0.000 -0.588) 3.557 4.405 ( -3.287 0.000 0.159) 3.291 4.603 ( 4.679 0.000 0.418) 4.697 4.740 ( -1.875 0.000 1.854) 2.637 4.858 ( 3.548 0.000 -6.297) 7.228 4.984 ( -2.634 0.000 -7.457) 7.908======================= Grid point 130 (45/80) =======================q-point: (-0.50 0.00 0.29)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 8.55e-05 8.55e-05 8.55e-05 8.55e-05 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 Number of triplets: 72Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 0.842 ( -6.091 0.000 -1.303) 6.229 0.842 ( 6.091 0.000 -1.303) 6.229 0.911 ( -3.565 0.000 -0.650) 3.624 0.911 ( 3.565 0.000 -0.650) 3.624 1.081 ( -4.356 0.000 -0.566) 4.392 1.081 ( 4.356 0.000 -0.566) 4.392 1.247 ( -3.758 0.000 -1.844) 4.186 1.247 ( 3.758 0.000 -1.844) 4.186 1.632 ( -6.400 0.000 -0.718) 6.441 1.632 ( 6.400 0.000 -0.718) 6.441 1.690 ( -1.792 0.000 -6.253) 6.505 1.690 ( 1.792 0.000 -6.253) 6.505 2.075 ( -8.306 0.000 6.299) 10.424 2.075 ( 8.306 0.000 6.299) 10.424 2.260 ( -11.473 0.000 8.224) 14.116 2.260 ( 11.473 0.000 8.224) 14.116 2.578 ( -10.160 0.000 -4.137) 10.970 2.578 ( 10.160 0.000 -4.137) 10.970 2.686 ( -2.460 0.000 -1.491) 2.877 2.686 ( 2.460 0.000 -1.491) 2.877 3.355 ( -1.198 0.000 2.363) 2.649 3.355 ( 1.198 0.000 2.363) 2.649 3.602 ( -2.062 0.000 -4.378) 4.839 3.602 ( 2.062 0.000 -4.378) 4.839 3.767 ( -1.174 0.000 2.748) 2.988 3.767 ( 1.174 0.000 2.748) 2.988 3.884 ( -1.089 0.000 1.105) 1.552 3.884 ( 1.089 0.000 1.105) 1.552 4.161 ( -1.283 0.000 1.862) 2.261 4.161 ( 1.283 0.000 1.862) 2.261 4.334 ( -3.945 0.000 -0.410) 3.966 4.334 ( 3.945 0.000 -0.410) 3.966 4.685 ( -3.687 0.000 1.062) 3.837 4.685 ( 3.687 0.000 1.062) 3.837 4.926 ( -3.336 0.000 -6.948) 7.707 4.926 ( 3.336 0.000 -6.948) 7.707======================= Grid point 135 (46/80) =======================q-point: ( 0.00 0.17 0.29)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 8.55e-05 8.55e-05 8.55e-05 8.55e-05 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 Number of triplets: 105Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 0.598 ( 0.000 7.580 10.287) 12.779 0.622 ( 0.000 7.190 9.081) 11.583 0.908 ( 0.000 0.364 2.531) 2.557 1.038 ( 0.000 7.776 5.363) 9.446 1.154 ( 0.000 -7.284 -4.431) 8.526 1.186 ( 0.000 -3.880 -6.684) 7.729 1.187 ( 0.000 1.919 -3.892) 4.340 1.325 ( 0.000 6.846 6.426) 9.389 1.426 ( 0.000 2.603 6.612) 7.106 1.431 ( 0.000 3.648 -10.045) 10.686 1.635 ( 0.000 5.562 -2.290) 6.015 1.698 ( 0.000 5.937 -4.363) 7.368 1.819 ( 0.000 4.553 3.657) 5.840 1.890 ( 0.000 1.087 3.010) 3.200 1.982 ( 0.000 3.619 7.866) 8.658 2.022 ( 0.000 0.015 0.556) 0.556 2.832 ( 0.000 -4.875 -11.086) 12.110 2.884 ( 0.000 -2.755 -17.728) 17.941 2.897 ( 0.000 -4.816 12.189) 13.106 3.056 ( 0.000 -8.560 5.177) 10.003 3.367 ( 0.000 -2.866 -1.902) 3.440 3.421 ( 0.000 -3.805 4.821) 6.141 3.581 ( 0.000 -0.273 -6.629) 6.635 3.586 ( 0.000 0.333 -1.435) 1.473 3.703 ( 0.000 0.498 4.776) 4.802 3.801 ( 0.000 -1.104 0.961) 1.464 3.926 ( 0.000 2.687 -0.895) 2.832 3.963 ( 0.000 5.338 -3.846) 6.579 4.275 ( 0.000 -1.002 0.208) 1.024 4.311 ( 0.000 1.453 -0.387) 1.504 4.322 ( 0.000 -6.296 3.863) 7.387 4.363 ( 0.000 -2.974 -0.307) 2.990 4.598 ( 0.000 3.447 5.881) 6.817 4.674 ( 0.000 -0.334 1.724) 1.757 4.800 ( 0.000 3.734 -1.625) 4.072 5.020 ( 0.000 0.728 -5.495) 5.543======================= Grid point 136 (47/80) =======================q-point: ( 0.12 0.17 0.29)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 8.55e-05 8.55e-05 8.55e-05 8.55e-05 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 Number of triplets: 168Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 0.596 ( 0.683 6.062 9.899) 11.628 0.672 ( 4.344 6.315 8.266) 11.273 0.907 ( 0.167 1.258 0.455) 1.348 1.049 ( 1.502 5.858 4.216) 7.372 1.108 ( -4.378 -1.870 -3.930) 6.174 1.163 ( -2.024 0.868 -3.377) 4.031 1.204 ( 0.962 -1.653 -4.073) 4.500 1.333 ( 1.231 0.531 -2.508) 2.844 1.436 ( 0.459 1.582 0.168) 1.656 1.466 ( 4.031 1.011 0.789) 4.231 1.634 ( -1.216 4.308 -0.754) 4.540 1.732 ( 0.034 2.217 1.812) 2.864 1.763 ( -0.683 1.975 0.098) 2.092 1.952 ( 6.862 9.330 -1.244) 11.648 2.001 ( -0.226 0.183 2.039) 2.059 2.087 ( 6.501 2.651 7.028) 9.934 2.709 ( -8.740 -9.763 -1.278) 13.165 2.832 ( -4.756 -5.092 -10.915) 12.950 2.966 ( 3.029 1.106 1.515) 3.563 3.050 ( -0.804 -4.906 0.998) 5.071 3.374 ( 0.194 -1.248 -1.948) 2.322 3.409 ( -1.058 -2.957 4.546) 5.525 3.564 ( -1.232 2.085 -4.071) 4.736 3.603 ( 1.660 -2.173 -2.976) 4.042 3.713 ( 0.738 -0.254 4.670) 4.735 3.800 ( -0.151 -1.188 1.152) 1.662 3.917 ( -0.868 2.532 -0.919) 2.830 3.962 ( -0.209 4.379 -2.894) 5.253 4.214 ( -3.400 -2.508 1.766) 4.579 4.247 ( -3.392 -0.471 -0.113) 3.427 4.352 ( 0.528 -3.047 3.920) 4.993 4.436 ( 4.256 -0.426 -1.027) 4.398 4.551 ( -3.605 4.365 3.542) 6.678 4.681 ( 0.496 -2.038 1.583) 2.628 4.807 ( 0.549 2.832 -1.322) 3.173 5.014 ( -0.802 -0.830 -6.218) 6.324======================= Grid point 137 (48/80) =======================q-point: ( 0.25 0.17 0.29)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 8.55e-05 8.55e-05 8.55e-05 8.55e-05 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 Number of triplets: 168Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 0.639 ( 3.710 3.569 7.439) 9.047 0.770 ( 5.412 4.272 4.869) 8.441 0.926 ( 1.715 1.285 -2.318) 3.157 1.020 ( -3.932 0.213 -1.361) 4.167 1.090 ( 0.398 2.541 0.328) 2.593 1.117 ( -0.620 3.848 -0.077) 3.898 1.216 ( 0.522 -0.829 -4.038) 4.156 1.358 ( -0.040 0.756 -8.856) 8.889 1.470 ( 3.748 -5.136 1.506) 6.534 1.544 ( 2.155 -4.494 4.764) 6.894 1.561 ( -3.771 0.049 0.197) 3.776 1.720 ( 2.392 1.641 -0.900) 3.037 1.820 ( 0.381 0.769 0.418) 0.955 1.991 ( 3.055 3.651 -1.882) 5.119 2.127 ( 7.635 7.564 4.379) 11.605 2.204 ( 5.211 2.255 3.183) 6.509 2.540 ( -7.675 -10.897 1.210) 13.383 2.712 ( -7.444 -6.976 -2.615) 10.531 2.971 ( -2.476 6.439 -1.693) 7.103 3.038 ( -0.400 3.084 -2.017) 3.707 3.359 ( -1.312 0.082 1.879) 2.293 3.396 ( -0.594 -0.939 2.028) 2.312 3.551 ( 0.176 1.712 -4.055) 4.405 3.635 ( 1.045 -2.113 -3.720) 4.404 3.726 ( 0.679 -0.598 5.200) 5.278 3.793 ( -0.539 -1.382 1.685) 2.245 3.897 ( -0.985 2.038 -0.767) 2.390 3.948 ( -1.238 2.327 -0.488) 2.681 4.176 ( -1.406 -1.971 0.398) 2.453 4.207 ( 0.235 -0.401 -0.115) 0.478 4.311 ( -4.284 0.816 5.126) 6.730 4.479 ( -2.209 1.570 -0.061) 2.711 4.526 ( 3.392 1.509 0.481) 3.743 4.695 ( 0.872 -4.007 0.177) 4.105 4.816 ( 0.407 0.550 -2.073) 2.183 4.984 ( -2.320 -3.134 -6.832) 7.866======================= Grid point 138 (49/80) =======================q-point: ( 0.38 0.17 0.29)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 8.55e-05 8.55e-05 8.55e-05 8.55e-05 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 Number of triplets: 168Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 0.727 ( 5.119 1.428 3.092) 6.149 0.867 ( 4.050 2.934 0.804) 5.065 0.918 ( -2.749 -1.505 -1.418) 3.440 1.015 ( 2.798 3.067 -1.316) 4.355 1.037 ( -2.439 3.635 0.428) 4.399 1.152 ( 0.481 2.105 -0.523) 2.222 1.219 ( 0.134 0.567 -4.071) 4.113 1.320 ( -3.697 -0.330 -1.961) 4.198 1.520 ( 2.101 -3.765 -1.025) 4.431 1.554 ( 4.644 -4.618 -1.987) 6.844 1.608 ( 2.717 -5.698 -0.610) 6.342 1.743 ( -4.542 -0.488 -1.088) 4.696 1.811 ( 4.105 -3.148 1.078) 5.284 2.050 ( -1.886 -4.581 2.703) 5.643 2.203 ( 3.545 -0.094 2.992) 4.640 2.318 ( 6.791 3.332 0.615) 7.590 2.456 ( -2.366 -7.621 -1.814) 8.183 2.562 ( -7.085 1.177 5.896) 9.293 2.920 ( -1.629 11.572 -2.866) 12.033 3.005 ( -3.178 10.040 -0.704) 10.555 3.343 ( -0.065 0.155 3.047) 3.051 3.378 ( -1.176 -0.148 1.374) 1.815 3.570 ( 1.604 0.668 -4.299) 4.637 3.634 ( -1.022 -0.549 -4.109) 4.269 3.742 ( 0.914 -0.601 4.331) 4.467 3.778 ( -0.952 -1.131 2.377) 2.800 3.886 ( -0.129 1.260 -0.146) 1.275 3.919 ( -1.581 0.944 0.800) 2.008 4.154 ( -0.403 -0.593 0.687) 0.993 4.224 ( -4.044 1.577 3.852) 5.803 4.254 ( 3.856 -0.308 -0.881) 3.967 4.418 ( -3.762 1.190 -0.064) 3.946 4.601 ( 3.855 -0.201 0.161) 3.863 4.700 ( -0.668 -3.616 0.580) 3.723 4.831 ( 1.469 -2.474 -4.562) 5.394 4.931 ( -3.047 -4.577 -6.736) 8.695======================= Grid point 139 (50/80) =======================q-point: (-0.50 0.17 0.29)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 8.55e-05 8.55e-05 8.55e-05 8.55e-05 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 Number of triplets: 105Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 0.825 ( -4.847 -0.266 -0.127) 4.856 0.825 ( 4.847 -0.266 -0.127) 4.856 0.962 ( -3.997 3.339 -0.034) 5.208 0.962 ( 3.997 3.339 -0.034) 5.208 1.105 ( -4.303 1.984 -0.613) 4.778 1.105 ( 4.303 1.984 -0.613) 4.778 1.249 ( -2.966 0.260 -2.329) 3.780 1.249 ( 2.966 0.260 -2.329) 3.780 1.603 ( -3.996 -5.159 -2.771) 7.090 1.603 ( 3.996 -5.159 -2.771) 7.090 1.641 ( -3.894 -2.339 -1.779) 4.879 1.641 ( 3.894 -2.339 -1.779) 4.879 1.928 ( -7.488 -7.452 3.776) 11.219 1.928 ( 7.488 -7.452 3.776) 11.219 2.328 ( -7.297 -10.070 -1.564) 12.534 2.328 ( 7.297 -10.070 -1.564) 12.534 2.461 ( -4.960 9.318 4.791) 11.593 2.461 ( 4.960 9.318 4.791) 11.593 2.936 ( -3.086 13.477 -0.740) 13.845 2.936 ( 3.086 13.477 -0.740) 13.845 3.355 ( -1.073 0.011 2.093) 2.352 3.355 ( 1.073 0.011 2.093) 2.352 3.605 ( -1.835 0.173 -4.243) 4.626 3.605 ( 1.835 0.173 -4.243) 4.626 3.760 ( -0.962 -0.712 3.152) 3.372 3.760 ( 0.962 -0.712 3.152) 3.372 3.894 ( -0.947 0.794 0.618) 1.382 3.894 ( 0.947 0.794 0.618) 1.382 4.167 ( -1.838 0.537 2.061) 2.813 4.167 ( 1.838 0.537 2.061) 2.813 4.337 ( -4.476 0.353 -0.673) 4.540 4.337 ( 4.476 0.353 -0.673) 4.540 4.666 ( -2.748 -1.742 0.645) 3.317 4.666 ( 2.748 -1.742 0.645) 3.317 4.873 ( -2.739 -4.609 -6.166) 8.171 4.873 ( 2.739 -4.609 -6.166) 8.171======================= Grid point 144 (51/80) =======================q-point: ( 0.00 0.33 0.29)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 8.55e-05 8.55e-05 8.55e-05 8.55e-05 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 Number of triplets: 110Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 0.734 ( 0.000 5.293 9.159) 10.578 0.780 ( 0.000 6.482 4.183) 7.715 0.928 ( 0.000 1.389 2.129) 2.542 1.014 ( 0.000 -5.621 1.266) 5.762 1.116 ( 0.000 -2.599 -3.721) 4.539 1.129 ( 0.000 -0.881 -1.679) 1.896 1.297 ( 0.000 8.232 -0.955) 8.287 1.466 ( 0.000 -0.219 -6.255) 6.259 1.498 ( 0.000 7.697 2.440) 8.075 1.539 ( 0.000 8.734 5.249) 10.190 1.722 ( 0.000 0.558 1.262) 1.380 1.764 ( 0.000 0.895 -5.553) 5.625 1.899 ( 0.000 2.425 7.082) 7.485 1.915 ( 0.000 -0.505 2.049) 2.111 2.132 ( 0.000 11.042 4.318) 11.856 2.136 ( 0.000 12.340 -3.696) 12.881 2.691 ( 0.000 -9.129 -9.496) 13.172 2.736 ( 0.000 -11.895 6.367) 13.492 2.798 ( 0.000 -4.564 -13.815) 14.549 2.840 ( 0.000 -8.718 5.169) 10.136 3.323 ( 0.000 -1.386 -0.040) 1.387 3.341 ( 0.000 -3.007 4.784) 5.651 3.572 ( 0.000 -0.292 -6.380) 6.386 3.585 ( 0.000 -0.419 -2.866) 2.896 3.728 ( 0.000 1.598 6.090) 6.296 3.783 ( 0.000 -0.834 2.957) 3.072 3.982 ( 0.000 2.716 0.042) 2.716 4.063 ( 0.000 3.081 -3.865) 4.943 4.193 ( 0.000 -4.397 3.587) 5.674 4.239 ( 0.000 -2.212 -0.045) 2.213 4.328 ( 0.000 -0.567 -2.705) 2.764 4.336 ( 0.000 0.512 -2.912) 2.956 4.654 ( 0.000 1.910 5.709) 6.020 4.675 ( 0.000 0.331 3.707) 3.722 4.889 ( 0.000 4.357 -1.856) 4.736 5.017 ( 0.000 -1.178 -4.398) 4.554======================= Grid point 145 (52/80) =======================q-point: ( 0.12 0.33 0.29)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 8.55e-05 8.55e-05 8.55e-05 8.55e-05 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 Number of triplets: 168Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 0.734 ( 0.063 5.286 6.902) 8.694 0.792 ( 1.806 5.121 5.977) 8.075 0.948 ( 1.297 2.901 1.168) 3.385 1.014 ( 0.137 -5.008 0.168) 5.012 1.115 ( -0.843 -1.182 -1.277) 1.934 1.165 ( 4.215 -1.626 -2.360) 5.097 1.263 ( -3.063 6.874 -0.773) 7.565 1.406 ( -5.003 4.641 -1.131) 6.917 1.487 ( -0.949 1.544 0.167) 1.820 1.513 ( -2.008 5.250 -1.723) 5.879 1.721 ( -9.158 -0.511 3.935) 9.981 1.736 ( 0.586 3.717 0.233) 3.770 1.807 ( 2.336 -0.178 -1.923) 3.031 2.001 ( 1.619 0.401 2.870) 3.320 2.183 ( 6.152 11.174 1.889) 12.895 2.190 ( 2.388 6.124 -1.010) 6.651 2.505 ( -9.640 -8.399 -1.948) 12.933 2.679 ( -4.960 -8.799 -2.319) 10.363 2.924 ( 8.562 -4.943 -2.512) 10.201 2.956 ( 7.192 -2.883 -1.488) 7.890 3.340 ( 1.185 -2.405 1.970) 3.327 3.347 ( 0.866 -1.681 2.129) 2.847 3.560 ( -0.272 -1.347 -4.855) 5.046 3.597 ( 0.365 0.574 -3.746) 3.808 3.718 ( -0.635 0.676 5.382) 5.462 3.785 ( 0.084 -0.303 3.386) 3.400 3.968 ( -1.294 2.219 -0.211) 2.577 4.047 ( -1.935 2.707 -2.793) 4.344 4.158 ( -1.562 -1.594 1.278) 2.572 4.234 ( -3.678 -0.472 -0.993) 3.839 4.288 ( 2.578 -3.268 1.170) 4.324 4.433 ( 4.564 -0.054 -3.395) 5.689 4.626 ( -2.650 1.437 4.565) 5.470 4.662 ( -1.472 1.140 3.217) 3.717 4.858 ( -2.841 1.963 -1.814) 3.900 4.992 ( -2.534 -1.198 -4.309) 5.141======================= Grid point 146 (53/80) =======================q-point: ( 0.25 0.33 0.29)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 8.55e-05 8.55e-05 8.55e-05 8.55e-05 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 Number of triplets: 170Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 0.751 ( 1.838 5.267 6.234) 8.365 0.849 ( 3.839 3.451 4.916) 7.129 0.942 ( -1.913 1.338 0.478) 2.383 1.041 ( 2.488 -0.912 -1.552) 3.071 1.106 ( 0.333 -0.827 0.076) 0.894 1.198 ( -1.943 3.803 -2.140) 4.777 1.236 ( -0.829 2.898 -0.939) 3.157 1.347 ( 1.945 -1.310 -0.921) 2.520 1.435 ( -4.561 0.691 -1.420) 4.826 1.483 ( -2.595 -0.257 -0.217) 2.616 1.565 ( -4.490 -0.189 -0.203) 4.499 1.762 ( 1.250 2.443 -0.023) 2.745 1.802 ( -2.879 -1.757 -0.011) 3.373 2.020 ( -0.624 -1.161 -0.577) 1.438 2.146 ( -5.659 -5.168 -2.526) 8.069 2.276 ( 0.231 -2.528 1.039) 2.743 2.424 ( 3.092 5.457 -1.463) 6.441 2.639 ( 0.951 -0.015 5.439) 5.522 3.050 ( 5.084 2.026 -2.770) 6.134 3.095 ( 6.453 2.034 -0.168) 6.768 3.348 ( -0.004 -1.364 5.041) 5.222 3.375 ( 1.201 -0.795 -1.748) 2.265 3.572 ( 1.393 -3.014 -4.166) 5.327 3.592 ( -0.632 1.596 -3.158) 3.594 3.713 ( 0.166 -0.696 4.420) 4.477 3.780 ( -0.647 0.149 3.668) 3.727 3.938 ( -1.694 1.409 -0.600) 2.284 3.993 ( -3.169 1.734 -0.779) 3.696 4.138 ( -0.782 -1.177 0.273) 1.440 4.208 ( 1.152 0.847 -0.998) 1.743 4.312 ( -0.670 -1.179 2.514) 2.856 4.496 ( 0.997 0.198 -2.600) 2.792 4.571 ( -1.832 0.794 2.289) 3.037 4.628 ( -1.525 -0.309 0.905) 1.801 4.797 ( -3.117 -2.468 -1.925) 4.417 4.925 ( -4.249 -1.803 -4.143) 6.202======================= Grid point 147 (54/80) =======================q-point: ( 0.38 0.33 0.29)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 8.55e-05 8.55e-05 8.55e-05 8.55e-05 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 Number of triplets: 168Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 0.796 ( 2.569 4.294 4.942) 7.033 0.896 ( -2.395 0.178 1.226) 2.696 0.932 ( 4.323 2.751 2.213) 5.581 1.084 ( 1.310 0.570 -0.647) 1.568 1.102 ( -1.202 2.724 0.489) 3.017 1.190 ( -2.059 1.073 -0.682) 2.420 1.204 ( 2.303 0.115 -2.869) 3.681 1.337 ( -4.555 0.863 0.127) 4.637 1.400 ( 0.245 -3.769 -4.914) 6.198 1.454 ( 2.229 -5.678 0.659) 6.136 1.547 ( 1.121 -0.659 -1.085) 1.693 1.716 ( -5.440 -1.856 -0.985) 5.832 1.780 ( 0.672 -0.576 0.061) 0.887 1.910 ( -7.949 -7.657 1.363) 11.121 2.115 ( 1.226 -2.928 -5.641) 6.473 2.217 ( -4.125 -8.280 -4.858) 10.449 2.543 ( 6.808 9.369 4.921) 12.583 2.671 ( 0.946 4.392 8.017) 9.190 3.134 ( 3.782 8.500 -0.320) 9.309 3.187 ( 2.701 6.971 0.297) 7.482 3.345 ( 0.022 -0.097 3.828) 3.829 3.381 ( -0.621 0.399 -1.121) 1.342 3.587 ( 0.331 0.779 -3.679) 3.775 3.599 ( 0.927 -2.954 -3.557) 4.715 3.722 ( 0.712 -1.202 4.250) 4.473 3.762 ( -1.173 -0.094 3.759) 3.939 3.911 ( -0.840 0.909 -0.689) 1.416 3.939 ( -2.275 0.789 -0.177) 2.415 4.138 ( 1.055 -0.747 1.434) 1.931 4.257 ( -0.944 0.977 2.231) 2.612 4.264 ( 0.721 1.662 -1.115) 2.127 4.446 ( -4.594 1.056 -1.053) 4.830 4.590 ( 2.142 -2.121 -0.089) 3.015 4.615 ( 0.120 -2.227 -0.589) 2.307 4.752 ( -1.209 -5.115 -3.046) 6.075 4.838 ( -4.504 -3.043 -4.150) 6.839======================= Grid point 148 (55/80) =======================q-point: (-0.50 0.33 0.29)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 8.55e-05 8.55e-05 8.55e-05 8.55e-05 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 Number of triplets: 106Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 0.846 ( -2.640 1.962 2.414) 4.080 0.846 ( 2.640 1.962 2.414) 4.080 1.020 ( -4.763 1.796 2.096) 5.505 1.020 ( 4.763 1.796 2.096) 5.505 1.143 ( -2.916 1.104 -1.197) 3.340 1.143 ( 2.916 1.104 -1.197) 3.340 1.262 ( -3.428 1.141 -2.457) 4.369 1.262 ( 3.428 1.141 -2.457) 4.369 1.443 ( -3.295 -7.422 -1.836) 8.325 1.443 ( 3.295 -7.422 -1.836) 8.325 1.612 ( -4.957 -1.218 -1.204) 5.245 1.612 ( 4.957 -1.218 -1.204) 5.245 1.803 ( -2.644 -4.739 1.139) 5.545 1.803 ( 2.644 -4.739 1.139) 5.545 2.151 ( -2.557 -5.330 -5.999) 8.422 2.151 ( 2.557 -5.330 -5.999) 8.422 2.647 ( -3.544 6.700 7.334) 10.547 2.647 ( 3.544 6.700 7.334) 10.547 3.192 ( -1.882 10.280 1.299) 10.531 3.192 ( 1.882 10.280 1.299) 10.531 3.359 ( -1.296 0.462 0.620) 1.509 3.359 ( 1.296 0.462 0.620) 1.509 3.600 ( -0.666 -1.004 -3.636) 3.830 3.600 ( 0.666 -1.004 -3.636) 3.830 3.740 ( -1.054 -0.939 4.020) 4.260 3.740 ( 1.054 -0.939 4.020) 4.260 3.910 ( -0.706 0.598 -0.393) 1.005 3.910 ( 0.706 0.598 -0.393) 1.005 4.182 ( -3.393 0.717 2.499) 4.274 4.182 ( 3.393 0.717 2.499) 4.274 4.350 ( -5.067 0.861 -1.914) 5.484 4.350 ( 5.067 0.861 -1.914) 5.484 4.617 ( -0.474 -2.850 0.005) 2.889 4.617 ( 0.474 -2.850 0.005) 2.889 4.764 ( -2.628 -4.637 -4.297) 6.846 4.764 ( 2.628 -4.637 -4.297) 6.846======================= Grid point 153 (56/80) =======================q-point: ( 0.00 -0.50 0.29)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 8.55e-05 8.55e-05 8.55e-05 8.55e-05 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 Number of triplets: 70Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 0.825 ( 0.000 -2.605 4.080) 4.840 0.825 ( 0.000 2.605 4.080) 4.840 0.950 ( 0.000 -0.341 3.413) 3.430 0.950 ( 0.000 0.341 3.413) 3.430 1.093 ( 0.000 -0.486 -1.937) 1.997 1.093 ( 0.000 0.486 -1.937) 1.997 1.426 ( 0.000 -3.391 -3.185) 4.652 1.426 ( 0.000 3.391 -3.185) 4.652 1.651 ( 0.000 -5.297 2.014) 5.667 1.651 ( 0.000 5.297 2.014) 5.667 1.711 ( 0.000 -6.186 0.400) 6.199 1.711 ( 0.000 6.186 0.400) 6.199 1.920 ( 0.000 -0.054 3.431) 3.431 1.920 ( 0.000 0.054 3.431) 3.431 2.410 ( 0.000 -5.404 0.278) 5.411 2.410 ( 0.000 5.404 0.278) 5.411 2.450 ( 0.000 -3.824 -2.815) 4.749 2.450 ( 0.000 3.824 -2.815) 4.749 2.746 ( 0.000 -0.333 -3.489) 3.504 2.746 ( 0.000 0.333 -3.489) 3.504 3.309 ( 0.000 -0.117 2.281) 2.284 3.309 ( 0.000 0.117 2.281) 2.284 3.574 ( 0.000 -0.199 -4.912) 4.916 3.574 ( 0.000 0.199 -4.912) 4.916 3.760 ( 0.000 -1.174 4.968) 5.104 3.760 ( 0.000 1.174 4.968) 5.104 4.045 ( 0.000 -3.088 0.121) 3.091 4.045 ( 0.000 3.088 0.121) 3.091 4.188 ( 0.000 -2.228 -0.115) 2.231 4.188 ( 0.000 2.228 -0.115) 2.231 4.332 ( 0.000 -0.123 -3.930) 3.931 4.332 ( 0.000 0.123 -3.930) 3.931 4.678 ( 0.000 -0.145 5.154) 5.156 4.678 ( 0.000 0.145 5.154) 5.156 4.970 ( 0.000 -2.981 -2.843) 4.119 4.970 ( 0.000 2.981 -2.843) 4.119======================= Grid point 155 (57/80) =======================q-point: ( 0.12 -0.50 0.29)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 8.55e-05 8.55e-05 8.55e-05 8.55e-05 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 Number of triplets: 112Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 0.793 ( -0.892 0.000 2.889) 3.024 0.855 ( 1.728 0.000 4.217) 4.557 0.945 ( 0.927 -0.000 3.169) 3.302 1.012 ( 2.812 0.000 3.489) 4.481 1.062 ( 0.012 0.000 -2.804) 2.804 1.154 ( 3.864 0.000 -0.054) 3.864 1.336 ( -5.238 -0.000 -0.929) 5.320 1.463 ( -0.834 0.000 -5.903) 5.962 1.516 ( -6.289 0.000 3.378) 7.139 1.618 ( -4.867 0.000 -3.362) 5.916 1.675 ( -6.802 -0.000 6.019) 9.082 1.772 ( 3.198 0.000 0.954) 3.337 1.813 ( -2.317 0.000 -2.226) 3.213 2.008 ( 2.229 0.000 4.488) 5.011 2.260 ( -11.212 0.000 2.692) 11.530 2.327 ( -7.743 -0.000 -11.661) 13.998 2.468 ( 4.214 0.000 -2.771) 5.043 2.507 ( 4.914 0.000 7.185) 8.705 2.872 ( 10.896 -0.000 -1.013) 10.943 2.902 ( 10.940 0.000 -3.773) 11.573 3.310 ( 0.504 0.000 3.351) 3.388 3.331 ( 1.662 0.000 0.754) 1.825 3.546 ( -1.203 -0.000 -4.635) 4.788 3.601 ( 1.104 -0.000 -4.776) 4.902 3.728 ( -1.645 0.000 4.454) 4.748 3.783 ( 0.726 -0.000 5.256) 5.306 4.000 ( -2.649 0.000 -0.154) 2.653 4.054 ( -0.891 -0.000 0.896) 1.263 4.172 ( -0.871 0.000 -3.035) 3.158 4.230 ( -3.490 0.000 -1.306) 3.726 4.233 ( 2.647 -0.000 1.139) 2.881 4.432 ( 4.388 0.000 -4.470) 6.264 4.629 ( -3.310 0.000 4.213) 5.357 4.689 ( -0.378 -0.000 4.836) 4.851 4.882 ( -6.370 0.000 -3.329) 7.187 4.975 ( -1.856 -0.000 -2.427) 3.055======================= Grid point 157 (58/80) =======================q-point: ( 0.25 -0.50 0.29)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 8.55e-05 8.55e-05 8.55e-05 8.55e-05 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 Number of triplets: 112Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 0.802 ( 1.664 0.000 3.474) 3.852 0.903 ( 3.182 0.000 2.341) 3.951 0.973 ( 2.062 0.000 -0.153) 2.068 1.007 ( -2.983 0.000 6.407) 7.068 1.098 ( 3.341 -0.000 -1.546) 3.681 1.240 ( -4.257 0.000 0.487) 4.285 1.252 ( 4.985 0.000 -1.275) 5.145 1.358 ( -5.815 0.000 1.466) 5.997 1.455 ( -3.252 -0.000 -5.051) 6.007 1.492 ( -9.813 0.000 2.654) 10.166 1.552 ( -1.681 -0.000 -3.512) 3.894 1.772 ( -3.097 0.000 0.121) 3.099 1.805 ( -0.153 0.000 0.766) 0.781 1.975 ( -7.515 -0.000 -1.822) 7.733 2.095 ( -3.040 0.000 4.216) 5.198 2.195 ( -5.173 -0.000 -12.809) 13.814 2.568 ( 5.637 -0.000 1.295) 5.784 2.616 ( 5.623 0.000 8.370) 10.083 3.085 ( 10.485 0.000 -0.332) 10.490 3.106 ( 9.572 0.000 -1.171) 9.643 3.324 ( 0.851 0.000 3.898) 3.990 3.365 ( 1.652 -0.000 -1.218) 2.053 3.534 ( 0.123 -0.000 -3.811) 3.813 3.611 ( -0.169 -0.000 -3.945) 3.948 3.704 ( -0.676 0.000 3.596) 3.659 3.786 ( -0.465 0.000 5.183) 5.204 3.951 ( -2.175 0.000 -0.338) 2.201 4.012 ( -3.327 0.000 0.149) 3.330 4.129 ( -1.679 0.000 -0.301) 1.706 4.236 ( 2.365 0.000 -2.668) 3.565 4.277 ( 1.477 -0.000 2.056) 2.532 4.497 ( 1.892 -0.000 -3.647) 4.109 4.557 ( -3.708 0.000 2.381) 4.407 4.666 ( -1.953 -0.000 3.611) 4.105 4.748 ( -6.657 0.000 -4.174) 7.857 4.909 ( -4.704 0.000 -2.205) 5.195======================= Grid point 159 (59/80) =======================q-point: ( 0.38 -0.50 0.29)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 8.55e-05 8.55e-05 8.55e-05 8.55e-05 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 Number of triplets: 112Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 0.840 ( 1.930 0.000 4.005) 4.446 0.929 ( -3.171 0.000 6.494) 7.227 0.978 ( 3.133 0.000 1.154) 3.339 1.026 ( 2.754 0.000 -0.255) 2.766 1.149 ( -0.055 0.000 0.645) 0.648 1.207 ( 2.504 0.000 -1.613) 2.979 1.215 ( -4.773 -0.000 0.320) 4.784 1.347 ( -4.104 0.000 0.090) 4.105 1.373 ( 1.615 0.000 -0.004) 1.615 1.378 ( -3.698 0.000 -5.835) 6.908 1.540 ( 0.672 0.000 -2.478) 2.568 1.689 ( -5.078 0.000 -1.222) 5.223 1.777 ( -2.178 0.000 1.011) 2.402 1.812 ( -6.879 -0.000 -0.486) 6.896 2.084 ( 0.426 -0.000 -2.250) 2.290 2.129 ( -2.107 0.000 -10.353) 10.565 2.667 ( 4.218 -0.000 5.169) 6.672 2.701 ( 2.889 0.000 8.465) 8.944 3.253 ( 5.363 -0.000 3.157) 6.223 3.258 ( 6.881 0.000 0.749) 6.922 3.339 ( 0.811 0.000 2.883) 2.995 3.387 ( 0.518 -0.000 -4.124) 4.156 3.549 ( 1.214 0.000 -2.596) 2.866 3.596 ( -1.198 0.000 -2.859) 3.100 3.705 ( 0.771 0.000 3.094) 3.189 3.765 ( -1.623 0.000 4.915) 5.176 3.920 ( -0.970 0.000 -0.711) 1.202 3.948 ( -2.729 0.000 -0.568) 2.788 4.129 ( 1.654 0.000 1.796) 2.441 4.270 ( -2.684 -0.000 3.143) 4.133 4.293 ( 3.395 -0.000 -3.818) 5.109 4.449 ( -4.647 0.000 -2.121) 5.108 4.548 ( 0.962 0.000 -0.336) 1.019 4.620 ( -2.608 0.000 2.047) 3.316 4.671 ( -0.466 0.000 -4.631) 4.655 4.808 ( -5.377 0.000 -2.446) 5.907======================= Grid point 161 (60/80) =======================q-point: (-0.50 -0.50 0.29)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 8.55e-05 8.55e-05 8.55e-05 8.55e-05 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 Number of triplets: 70Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 0.877 ( -2.061 0.000 5.085) 5.487 0.877 ( 2.061 -0.000 5.085) 5.487 1.033 ( -1.996 0.000 1.117) 2.288 1.033 ( 1.996 0.000 1.117) 2.288 1.152 ( -1.611 0.000 0.646) 1.736 1.152 ( 1.611 0.000 0.646) 1.736 1.288 ( -4.838 -0.000 -3.707) 6.095 1.288 ( 4.838 0.000 -3.707) 6.095 1.350 ( -3.037 0.000 -1.323) 3.313 1.350 ( 3.037 0.000 -1.323) 3.313 1.595 ( -4.392 0.000 -2.427) 5.018 1.595 ( 4.392 0.000 -2.427) 5.018 1.747 ( -0.040 0.000 0.803) 0.804 1.747 ( 0.040 0.000 0.803) 0.804 2.099 ( -1.108 0.000 -6.806) 6.895 2.099 ( 1.108 0.000 -6.806) 6.895 2.719 ( -1.015 0.000 7.539) 7.607 2.719 ( 1.015 0.000 7.539) 7.607 3.312 ( -0.867 0.000 6.510) 6.567 3.312 ( 0.867 -0.000 6.510) 6.567 3.375 ( -2.106 0.000 -4.859) 5.296 3.375 ( 2.106 0.000 -4.859) 5.296 3.572 ( -1.171 0.000 -2.353) 2.629 3.572 ( 1.171 0.000 -2.353) 2.629 3.730 ( -1.723 0.000 4.132) 4.476 3.730 ( 1.723 0.000 4.132) 4.476 3.916 ( -0.599 0.000 -0.942) 1.116 3.916 ( 0.599 0.000 -0.942) 1.116 4.190 ( -4.430 0.000 2.789) 5.235 4.190 ( 4.430 0.000 2.789) 5.235 4.365 ( -4.056 0.000 -3.666) 5.467 4.365 ( 4.056 0.000 -3.666) 5.467 4.573 ( -1.987 0.000 0.544) 2.060 4.573 ( 1.987 0.000 0.544) 2.060 4.714 ( -4.086 0.000 -3.302) 5.254 4.714 ( 4.086 0.000 -3.302) 5.254======================= Grid point 189 (61/80) =======================q-point: ( 0.00 0.00 0.43)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 8.55e-05 8.55e-05 8.55e-05 8.55e-05 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 Number of triplets: 80Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 0.695 ( 0.000 0.000 9.143) 9.143 0.762 ( 0.000 0.000 11.022) 11.022 0.848 ( 0.000 0.000 -5.842) 5.842 0.999 ( 0.000 0.000 -12.958) 12.958 1.022 ( 0.000 0.000 2.998) 2.998 1.090 ( 0.000 0.000 -3.720) 3.720 1.165 ( 0.000 0.000 -2.027) 2.027 1.197 ( 0.000 0.000 -4.587) 4.587 1.482 ( 0.000 0.000 3.126) 3.126 1.483 ( 0.000 0.000 4.971) 4.971 1.559 ( 0.000 0.000 1.293) 1.293 1.587 ( 0.000 0.000 -1.625) 1.625 1.903 ( 0.000 0.000 13.120) 13.120 1.958 ( 0.000 0.000 3.335) 3.335 2.014 ( 0.000 0.000 -2.019) 2.019 2.098 ( 0.000 0.000 0.556) 0.556 2.593 ( 0.000 0.000 -8.322) 8.322 2.665 ( 0.000 0.000 -10.528) 10.528 3.182 ( 0.000 0.000 9.359) 9.359 3.266 ( 0.000 0.000 5.093) 5.093 3.350 ( 0.000 0.000 -2.978) 2.978 3.439 ( 0.000 0.000 -7.283) 7.283 3.529 ( 0.000 0.000 1.978) 1.978 3.557 ( 0.000 0.000 -1.066) 1.066 3.755 ( 0.000 0.000 3.641) 3.641 3.830 ( 0.000 0.000 0.384) 0.384 3.834 ( 0.000 0.000 -3.782) 3.782 3.847 ( 0.000 0.000 -1.446) 1.446 4.294 ( 0.000 0.000 0.801) 0.801 4.304 ( 0.000 0.000 -0.142) 0.142 4.408 ( 0.000 0.000 1.355) 1.355 4.433 ( 0.000 0.000 -1.171) 1.171 4.700 ( 0.000 0.000 0.836) 0.836 4.711 ( 0.000 0.000 8.952) 8.952 4.721 ( 0.000 0.000 -1.320) 1.320 4.877 ( 0.000 0.000 -7.445) 7.445======================= Grid point 190 (62/80) =======================q-point: ( 0.12 0.00 0.43)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 8.55e-05 8.55e-05 8.55e-05 8.55e-05 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 Number of triplets: 112Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 0.722 ( 2.454 0.000 7.190) 7.597 0.761 ( -0.138 0.000 10.017) 10.018 0.844 ( 0.020 0.000 -3.883) 3.883 0.988 ( -1.028 0.000 -11.431) 11.477 1.038 ( 1.926 0.000 2.436) 3.105 1.093 ( 0.457 0.000 -3.213) 3.245 1.127 ( -3.255 0.000 -0.502) 3.293 1.179 ( -1.144 0.000 -5.570) 5.686 1.521 ( 3.280 0.000 2.172) 3.934 1.534 ( 2.821 0.000 1.211) 3.070 1.615 ( 6.453 0.000 3.274) 7.236 1.644 ( 5.575 0.000 -0.953) 5.656 1.858 ( -7.200 0.000 4.044) 8.258 1.889 ( -1.637 0.000 2.768) 3.216 2.041 ( 3.411 0.000 6.605) 7.434 2.191 ( 6.575 0.000 0.337) 6.584 2.588 ( -0.642 0.000 -7.492) 7.520 2.669 ( 0.170 0.000 -10.132) 10.134 3.118 ( -6.429 0.000 7.946) 10.221 3.186 ( -8.043 0.000 2.216) 8.343 3.353 ( 0.731 0.000 -0.116) 0.740 3.427 ( -0.261 0.000 -5.836) 5.842 3.518 ( -1.245 0.000 3.069) 3.312 3.574 ( 0.696 0.000 -2.643) 2.733 3.784 ( 2.134 0.000 3.504) 4.103 3.837 ( 0.819 0.000 0.322) 0.880 3.848 ( 0.661 0.000 -1.025) 1.220 3.855 ( 1.447 0.000 -3.257) 3.564 4.259 ( -2.882 0.000 0.468) 2.920 4.262 ( -3.300 0.000 0.311) 3.315 4.447 ( 3.140 0.000 0.895) 3.265 4.461 ( 1.706 0.000 -0.598) 1.808 4.580 ( -6.892 0.000 6.355) 9.375 4.683 ( -2.598 0.000 -4.091) 4.847 4.786 ( 2.706 0.000 4.081) 4.897 4.892 ( 0.821 0.000 -6.207) 6.261======================= Grid point 191 (63/80) =======================q-point: ( 0.25 0.00 0.43)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 8.55e-05 8.55e-05 8.55e-05 8.55e-05 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 Number of triplets: 116Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 0.757 ( 0.102 0.000 6.426) 6.427 0.774 ( 2.657 0.000 3.007) 4.013 0.869 ( 2.446 0.000 -0.877) 2.599 0.968 ( -1.021 0.000 -7.792) 7.858 1.060 ( -3.198 0.000 1.843) 3.692 1.092 ( -0.570 0.000 -2.297) 2.366 1.096 ( 3.516 0.000 1.818) 3.958 1.194 ( 2.911 0.000 -7.580) 8.120 1.547 ( -0.750 0.000 1.110) 1.339 1.570 ( 0.970 0.000 -0.918) 1.336 1.730 ( -5.189 0.000 4.782) 7.056 1.770 ( 3.940 0.000 1.770) 4.319 1.792 ( 9.404 0.000 1.995) 9.613 1.869 ( 4.396 0.000 -5.155) 6.775 2.153 ( 7.695 0.000 10.927) 13.365 2.315 ( 5.964 0.000 2.074) 6.314 2.561 ( -2.308 0.000 -6.639) 7.029 2.657 ( -1.772 0.000 -9.233) 9.402 2.958 ( -9.437 0.000 4.792) 10.583 2.986 ( -12.121 0.000 1.498) 12.213 3.373 ( 1.152 0.000 1.653) 2.015 3.439 ( 1.291 0.000 -4.574) 4.753 3.485 ( -2.022 0.000 4.104) 4.575 3.569 ( -1.064 0.000 -4.296) 4.426 3.809 ( 0.533 0.000 3.094) 3.140 3.855 ( 0.250 0.000 -1.270) 1.294 3.857 ( 0.603 0.000 1.729) 1.831 3.891 ( 1.573 0.000 -1.856) 2.433 4.204 ( -2.392 0.000 0.421) 2.428 4.213 ( -1.033 0.000 -0.346) 1.090 4.423 ( -6.339 0.000 4.106) 7.553 4.458 ( -2.445 0.000 -0.378) 2.474 4.544 ( 4.030 0.000 4.168) 5.798 4.669 ( 1.604 0.000 -6.943) 7.126 4.810 ( -0.137 0.000 3.196) 3.199 4.892 ( -0.930 0.000 -5.160) 5.243======================= Grid point 192 (64/80) =======================q-point: ( 0.38 0.00 0.43)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 8.55e-05 8.55e-05 8.55e-05 8.55e-05 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 Number of triplets: 112Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 0.780 ( 2.321 0.000 3.644) 4.321 0.826 ( 2.846 0.000 -0.486) 2.887 0.898 ( -1.054 0.000 -0.618) 1.222 0.938 ( -2.326 0.000 -3.494) 4.198 1.034 ( 1.866 0.000 3.144) 3.656 1.105 ( 2.471 0.000 -4.189) 4.864 1.145 ( 0.488 0.000 2.493) 2.541 1.236 ( -0.224 0.000 -6.186) 6.190 1.544 ( 1.423 0.000 0.739) 1.603 1.567 ( 0.448 0.000 -1.451) 1.518 1.666 ( -2.351 0.000 1.394) 2.733 1.715 ( -5.166 0.000 -2.606) 5.786 1.997 ( 11.568 0.000 5.122) 12.651 2.092 ( 13.996 0.000 -3.033) 14.321 2.313 ( 8.286 0.000 9.321) 12.472 2.376 ( -2.731 0.000 10.098) 10.461 2.528 ( 1.744 0.000 -10.229) 10.377 2.587 ( -5.738 0.000 -9.234) 10.871 2.740 ( -12.735 0.000 3.799) 13.290 2.780 ( -8.628 0.000 0.570) 8.647 3.394 ( 1.072 0.000 2.889) 3.081 3.447 ( -1.802 0.000 4.212) 4.582 3.470 ( 1.786 0.000 -4.527) 4.867 3.540 ( -1.742 0.000 -4.955) 5.253 3.816 ( 0.319 0.000 2.863) 2.881 3.848 ( -1.153 0.000 3.060) 3.270 3.861 ( 0.488 0.000 -1.485) 1.563 3.900 ( -0.726 0.000 -1.762) 1.906 4.185 ( 0.660 0.000 2.089) 2.191 4.232 ( 2.700 0.000 -2.149) 3.451 4.308 ( -5.192 0.000 5.242) 7.378 4.387 ( -4.358 0.000 -2.257) 4.908 4.633 ( 4.791 0.000 2.851) 5.575 4.726 ( 3.683 0.000 -6.227) 7.234 4.784 ( -2.461 0.000 2.690) 3.646 4.857 ( -2.536 0.000 -4.863) 5.485======================= Grid point 193 (65/80) =======================q-point: (-0.50 0.00 0.43)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 8.55e-05 8.55e-05 8.55e-05 8.55e-05 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 Number of triplets: 72Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 0.841 ( -3.685 0.000 1.435) 3.955 0.841 ( 3.685 0.000 1.435) 3.955 0.883 ( -3.062 0.000 -2.117) 3.722 0.883 ( 3.062 0.000 -2.117) 3.722 1.105 ( -3.960 0.000 2.649) 4.764 1.105 ( 3.960 0.000 2.649) 4.764 1.179 ( -4.482 0.000 -4.291) 6.205 1.179 ( 4.482 0.000 -4.291) 6.205 1.611 ( -3.243 0.000 -1.492) 3.570 1.611 ( 3.243 0.000 -1.492) 3.570 1.612 ( -5.096 0.000 -0.972) 5.188 1.612 ( 5.096 0.000 -0.972) 5.188 2.220 ( -10.991 0.000 7.713) 13.428 2.220 ( 10.991 0.000 7.713) 13.428 2.347 ( -10.207 0.000 -2.594) 10.531 2.347 ( 10.207 0.000 -2.594) 10.531 2.538 ( -6.728 0.000 2.883) 7.320 2.538 ( 6.728 0.000 2.883) 7.320 2.630 ( -7.003 0.000 -4.199) 8.165 2.630 ( 7.003 0.000 -4.199) 8.165 3.417 ( -1.319 0.000 3.771) 3.995 3.417 ( 1.319 0.000 3.771) 3.995 3.505 ( -1.863 0.000 -4.885) 5.228 3.505 ( 1.863 0.000 -4.885) 5.228 3.827 ( -0.892 0.000 3.001) 3.131 3.827 ( 0.892 0.000 3.001) 3.131 3.877 ( -1.190 0.000 -1.721) 2.092 3.877 ( 1.190 0.000 -1.721) 2.092 4.226 ( -3.359 0.000 4.137) 5.328 4.226 ( 3.359 0.000 4.137) 5.328 4.302 ( -4.254 0.000 -2.892) 5.144 4.302 ( 4.254 0.000 -2.892) 5.144 4.720 ( -4.071 0.000 2.574) 4.817 4.720 ( 4.071 0.000 2.574) 4.817 4.798 ( -3.547 0.000 -5.292) 6.370 4.798 ( 3.547 0.000 -5.292) 6.370======================= Grid point 198 (66/80) =======================q-point: ( 0.00 0.17 0.43)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 8.55e-05 8.55e-05 8.55e-05 8.55e-05 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 Number of triplets: 105Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 0.789 ( 0.000 7.016 8.367) 10.919 0.803 ( 0.000 3.449 9.169) 9.796 0.911 ( 0.000 3.958 -2.919) 4.918 0.998 ( 0.000 -0.032 -9.873) 9.873 1.062 ( 0.000 3.998 0.573) 4.039 1.110 ( 0.000 2.100 -3.571) 4.142 1.139 ( 0.000 -1.393 1.658) 2.165 1.236 ( 0.000 2.533 -7.722) 8.127 1.473 ( 0.000 1.196 5.428) 5.558 1.520 ( 0.000 2.331 1.177) 2.611 1.619 ( 0.000 4.542 0.760) 4.605 1.648 ( 0.000 5.889 -1.810) 6.161 1.952 ( 0.000 -0.236 2.961) 2.971 1.978 ( 0.000 6.604 12.420) 14.066 2.004 ( 0.000 -0.661 -2.012) 2.118 2.134 ( 0.000 3.306 2.888) 4.390 2.560 ( 0.000 -2.732 -9.829) 10.202 2.613 ( 0.000 -4.622 -10.370) 11.354 3.098 ( 0.000 -7.934 7.300) 10.781 3.151 ( 0.000 -10.214 2.640) 10.549 3.341 ( 0.000 -0.081 0.700) 0.705 3.436 ( 0.000 -0.217 -7.256) 7.259 3.501 ( 0.000 -2.442 3.127) 3.968 3.551 ( 0.000 -0.843 -2.036) 2.204 3.793 ( 0.000 2.926 4.393) 5.278 3.835 ( 0.000 0.951 2.385) 2.568 3.881 ( 0.000 3.983 -4.295) 5.858 3.888 ( 0.000 2.685 -2.613) 3.747 4.286 ( 0.000 -1.023 0.781) 1.287 4.301 ( 0.000 -0.269 -0.648) 0.702 4.359 ( 0.000 -4.145 0.580) 4.186 4.364 ( 0.000 -5.245 0.122) 5.247 4.714 ( 0.000 1.528 2.228) 2.702 4.742 ( 0.000 2.234 7.801) 8.115 4.760 ( 0.000 3.169 -2.243) 3.882 4.893 ( 0.000 1.214 -7.057) 7.160======================= Grid point 199 (67/80) =======================q-point: ( 0.12 0.17 0.43)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 8.55e-05 8.55e-05 8.55e-05 8.55e-05 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 Number of triplets: 168Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 0.787 ( 0.181 4.586 8.936) 10.046 0.817 ( 1.195 4.459 6.432) 7.917 0.896 ( -1.249 4.131 -2.058) 4.781 0.988 ( -0.787 0.977 -8.394) 8.487 1.085 ( 1.370 3.379 -0.521) 3.684 1.101 ( -0.633 0.500 -1.749) 1.926 1.142 ( 0.469 1.902 0.000) 1.959 1.209 ( -2.269 2.379 -5.861) 6.720 1.479 ( 0.909 -1.323 3.377) 3.739 1.517 ( 1.332 -1.158 0.161) 1.772 1.654 ( 1.818 3.730 2.894) 5.059 1.718 ( 5.764 4.933 -2.303) 7.929 1.848 ( -6.735 -0.921 4.456) 8.128 1.918 ( -4.196 1.026 -2.510) 4.996 2.109 ( 7.960 7.239 9.829) 14.573 2.231 ( 7.140 3.207 3.963) 8.773 2.541 ( -2.103 -3.561 -9.316) 10.193 2.591 ( -2.194 -6.707 -9.582) 11.900 3.077 ( -2.040 -4.144 5.268) 7.007 3.111 ( -4.036 -6.797 2.258) 8.221 3.352 ( 0.968 -0.034 0.744) 1.221 3.424 ( -0.360 -0.128 -4.890) 4.905 3.513 ( 0.210 -1.202 2.056) 2.391 3.559 ( 0.637 -1.162 -2.082) 2.469 3.799 ( 0.764 1.554 4.066) 4.419 3.833 ( -0.180 0.710 1.939) 2.072 3.884 ( -0.289 2.087 -2.224) 3.064 3.890 ( 0.799 3.074 -3.728) 4.898 4.237 ( -3.289 -2.045 0.722) 3.939 4.246 ( -3.356 -1.418 -0.191) 3.649 4.405 ( 2.575 -3.749 1.314) 4.734 4.421 ( 3.655 -2.312 -0.594) 4.365 4.642 ( -5.422 4.421 4.547) 8.344 4.698 ( -2.750 0.896 -0.631) 2.960 4.801 ( 1.368 1.344 1.823) 2.646 4.889 ( -0.632 -0.136 -5.987) 6.022======================= Grid point 200 (68/80) =======================q-point: ( 0.25 0.17 0.43)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 8.55e-05 8.55e-05 8.55e-05 8.55e-05 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 Number of triplets: 168Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 0.797 ( 0.624 4.110 7.935) 8.958 0.844 ( 1.515 4.513 3.125) 5.694 0.886 ( 0.799 2.471 -1.770) 3.143 0.975 ( -0.400 0.736 -5.952) 6.011 1.074 ( -1.962 1.678 -0.909) 2.737 1.099 ( -0.105 1.777 -0.596) 1.877 1.163 ( 1.108 3.968 -0.580) 4.160 1.193 ( 1.780 0.092 -4.987) 5.296 1.513 ( 2.020 -3.540 2.130) 4.599 1.547 ( 0.468 -1.729 -1.195) 2.153 1.668 ( -1.854 -3.101 6.683) 7.598 1.737 ( -0.884 -0.055 1.181) 1.476 1.821 ( -0.315 -0.243 -0.581) 0.704 1.875 ( 4.113 0.338 -7.090) 8.204 2.288 ( 10.107 11.000 10.637) 18.338 2.333 ( 0.553 -4.152 7.953) 8.989 2.484 ( -3.543 -6.848 -6.095) 9.828 2.547 ( -0.252 -1.737 -11.115) 11.252 3.006 ( -6.072 1.700 2.755) 6.881 3.031 ( -3.073 2.963 0.198) 4.274 3.373 ( 1.159 0.043 1.565) 1.948 3.434 ( 1.193 -0.340 -3.094) 3.334 3.495 ( -1.710 0.767 2.444) 3.080 3.564 ( -0.368 -0.686 -3.482) 3.568 3.817 ( 0.653 0.698 3.713) 3.834 3.831 ( 0.214 -0.936 1.896) 2.126 3.876 ( -0.518 1.143 -1.096) 1.667 3.906 ( 0.493 1.179 -3.139) 3.389 4.188 ( -1.623 -1.348 0.703) 2.224 4.201 ( -0.714 -0.941 -0.510) 1.286 4.410 ( -2.903 -1.099 3.794) 4.902 4.460 ( -0.969 -0.381 -1.554) 1.871 4.572 ( 0.077 2.494 3.943) 4.666 4.659 ( -0.397 -1.098 -3.771) 3.948 4.805 ( -0.928 -0.398 1.275) 1.626 4.864 ( -1.939 -2.143 -4.647) 5.473======================= Grid point 201 (69/80) =======================q-point: ( 0.38 0.17 0.43)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 8.55e-05 8.55e-05 8.55e-05 8.55e-05 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 Number of triplets: 168Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 0.816 ( 1.570 3.540 5.298) 6.562 0.876 ( 1.707 4.019 0.312) 4.378 0.903 ( -0.262 1.184 -0.005) 1.213 0.971 ( -0.781 2.353 -4.814) 5.415 1.050 ( 1.140 1.755 2.022) 2.910 1.111 ( 2.102 0.851 -3.525) 4.191 1.174 ( -0.799 1.876 0.823) 2.199 1.227 ( -0.058 -0.653 -4.753) 4.798 1.538 ( 0.116 -1.854 0.957) 2.090 1.542 ( 1.735 -1.575 -0.017) 2.343 1.624 ( -1.629 -3.900 2.871) 5.109 1.698 ( -4.537 -1.609 -3.389) 5.887 1.876 ( 6.996 -6.167 5.294) 10.724 2.009 ( 8.085 -5.422 -6.991) 11.985 2.229 ( -8.671 -12.543 5.524) 16.219 2.360 ( -7.893 -12.191 -6.328) 15.842 2.493 ( 9.852 11.040 10.220) 17.984 2.639 ( 6.820 10.442 -1.883) 12.613 2.883 ( -6.160 9.122 1.513) 11.110 2.958 ( -4.783 9.478 -3.836) 11.288 3.395 ( 1.098 0.087 2.854) 3.059 3.445 ( -1.131 -0.015 3.722) 3.890 3.476 ( 1.015 0.662 -3.833) 4.020 3.544 ( -1.607 0.236 -4.690) 4.963 3.821 ( 0.095 0.500 3.046) 3.088 3.836 ( -0.183 -1.105 3.336) 3.519 3.870 ( 0.103 0.637 -1.426) 1.565 3.902 ( -0.881 0.192 -2.337) 2.505 4.182 ( 1.163 -0.243 2.036) 2.358 4.225 ( 3.000 -0.524 -1.969) 3.626 4.319 ( -5.248 0.879 4.857) 7.204 4.395 ( -4.618 0.693 -2.419) 5.259 4.623 ( 3.777 -0.860 2.198) 4.453 4.684 ( 2.300 -3.667 -2.942) 5.234 4.771 ( -2.290 -1.274 -0.068) 2.621 4.816 ( -2.913 -3.474 -4.148) 6.145======================= Grid point 202 (70/80) =======================q-point: (-0.50 0.17 0.43)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 8.55e-05 8.55e-05 8.55e-05 8.55e-05 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 Number of triplets: 105Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 0.858 ( -2.531 1.989 3.268) 4.587 0.858 ( 2.531 1.989 3.268) 4.587 0.930 ( -2.669 3.875 -3.057) 5.611 0.930 ( 2.669 3.875 -3.057) 5.611 1.118 ( -4.246 0.981 1.812) 4.720 1.118 ( 4.246 0.981 1.812) 4.720 1.178 ( -3.975 -0.042 -3.970) 5.618 1.178 ( 3.975 -0.042 -3.970) 5.618 1.578 ( -2.786 -3.106 0.466) 4.199 1.578 ( 2.786 -3.106 0.466) 4.199 1.605 ( -4.196 -1.122 -1.848) 4.720 1.605 ( 4.196 -1.122 -1.848) 4.720 2.037 ( -8.885 -10.613 6.848) 15.443 2.037 ( 8.885 -10.613 6.848) 15.443 2.191 ( -8.753 -11.621 -8.117) 16.660 2.191 ( 8.753 -11.621 -8.117) 16.660 2.665 ( -6.499 10.791 11.026) 16.741 2.665 ( 6.499 10.791 11.026) 16.741 2.854 ( -4.846 12.938 -7.164) 15.563 2.854 ( 4.846 12.938 -7.164) 15.563 3.418 ( -1.333 0.163 4.002) 4.221 3.418 ( 1.333 0.163 4.002) 4.221 3.509 ( -1.903 0.368 -4.911) 5.279 3.509 ( 1.903 0.368 -4.911) 5.279 3.827 ( -0.519 -0.072 3.285) 3.327 3.827 ( 0.519 -0.072 3.285) 3.327 3.881 ( -1.007 0.267 -1.878) 2.148 3.881 ( 1.007 0.267 -1.878) 2.148 4.230 ( -3.709 0.416 3.901) 5.399 4.230 ( 3.709 0.416 3.901) 5.399 4.303 ( -4.676 0.067 -2.854) 5.479 4.303 ( 4.676 0.067 -2.854) 5.479 4.692 ( -2.804 -2.434 2.161) 4.296 4.692 ( 2.804 -2.434 2.161) 4.296 4.760 ( -2.411 -3.287 -4.661) 6.192 4.760 ( 2.411 -3.287 -4.661) 6.192======================= Grid point 207 (71/80) =======================q-point: ( 0.00 0.33 0.43)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 8.55e-05 8.55e-05 8.55e-05 8.55e-05 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 Number of triplets: 110Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 0.880 ( 0.000 3.302 5.972) 6.824 0.903 ( 0.000 2.887 6.555) 7.162 0.975 ( 0.000 2.550 0.450) 2.590 1.000 ( 0.000 0.194 -4.952) 4.956 1.101 ( 0.000 -0.152 1.941) 1.947 1.115 ( 0.000 -0.988 5.623) 5.709 1.216 ( 0.000 5.773 -6.523) 8.711 1.282 ( 0.000 1.523 -10.220) 10.333 1.550 ( 0.000 5.885 3.255) 6.725 1.597 ( 0.000 5.047 -0.493) 5.071 1.720 ( 0.000 3.379 1.291) 3.617 1.745 ( 0.000 0.791 -0.404) 0.888 1.968 ( 0.000 1.968 2.989) 3.579 2.045 ( 0.000 7.135 -4.677) 8.531 2.115 ( 0.000 2.969 13.213) 13.543 2.253 ( 0.000 9.547 5.335) 10.936 2.474 ( 0.000 -7.943 -10.350) 13.047 2.529 ( 0.000 0.970 -11.311) 11.353 2.856 ( 0.000 -14.562 4.845) 15.347 2.902 ( 0.000 -12.377 0.547) 12.389 3.348 ( 0.000 0.773 2.878) 2.980 3.437 ( 0.000 -3.269 4.516) 5.575 3.442 ( 0.000 0.873 -6.089) 6.151 3.519 ( 0.000 -2.100 -3.641) 4.203 3.851 ( 0.000 2.135 6.023) 6.390 3.859 ( 0.000 1.070 4.360) 4.489 3.943 ( 0.000 2.479 -3.584) 4.358 3.967 ( 0.000 3.220 -5.410) 6.295 4.249 ( 0.000 -4.225 2.045) 4.694 4.252 ( 0.000 -2.014 1.342) 2.421 4.285 ( 0.000 -2.523 -1.752) 3.072 4.287 ( 0.000 -1.067 -2.057) 2.318 4.756 ( 0.000 2.089 4.154) 4.650 4.781 ( 0.000 1.238 6.650) 6.765 4.834 ( 0.000 3.492 -3.455) 4.912 4.911 ( 0.000 0.155 -6.038) 6.040======================= Grid point 208 (72/80) =======================q-point: ( 0.12 0.33 0.43)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 8.55e-05 8.55e-05 8.55e-05 8.55e-05 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 Number of triplets: 168Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 0.850 ( -0.973 1.555 5.175) 5.491 0.905 ( -0.258 2.831 2.395) 3.717 0.995 ( 0.721 5.272 2.660) 5.949 1.007 ( 0.694 -0.271 0.000) 0.745 1.121 ( 1.298 1.552 -1.140) 2.322 1.135 ( 1.544 -0.050 3.529) 3.852 1.210 ( -0.083 4.197 -4.895) 6.449 1.259 ( -2.303 1.855 -8.144) 8.664 1.508 ( -3.602 3.855 2.195) 5.714 1.531 ( -3.643 3.023 0.299) 4.744 1.750 ( 0.526 4.520 2.045) 4.989 1.784 ( 2.578 -0.666 -0.241) 2.673 1.831 ( -8.124 0.327 4.431) 9.259 1.950 ( -6.520 4.336 -6.828) 10.389 2.217 ( 1.553 -4.256 7.478) 8.743 2.334 ( 6.775 8.641 6.320) 12.669 2.407 ( -5.464 -7.412 -4.930) 10.445 2.551 ( 4.967 5.750 -9.422) 12.104 2.918 ( 4.576 -10.510 2.234) 11.679 2.955 ( 4.912 -7.631 -0.673) 9.100 3.357 ( 0.848 0.622 2.420) 2.639 3.426 ( -0.294 -0.107 -0.786) 0.846 3.463 ( 1.424 -2.456 -0.228) 2.848 3.528 ( 0.746 -1.822 -3.485) 4.003 3.827 ( -1.454 0.795 5.371) 5.621 3.869 ( 0.175 2.127 4.568) 5.042 3.926 ( -1.496 1.741 -3.834) 4.469 3.964 ( -0.526 3.284 -4.666) 5.730 4.188 ( -2.486 -1.986 1.414) 3.481 4.214 ( -2.811 -1.200 -1.107) 3.251 4.324 ( 3.549 -3.604 2.182) 5.509 4.372 ( 4.237 -2.079 -2.664) 5.419 4.711 ( -4.248 0.452 3.434) 5.481 4.735 ( -4.328 4.004 2.845) 6.547 4.823 ( -1.378 0.179 -0.328) 1.427 4.893 ( -1.870 0.613 -5.236) 5.594======================= Grid point 209 (73/80) =======================q-point: ( 0.25 0.33 0.43)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 8.55e-05 8.55e-05 8.55e-05 8.55e-05 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 Number of triplets: 170Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 0.860 ( 1.758 1.389 4.903) 5.391 0.917 ( 1.692 1.740 0.544) 2.487 0.987 ( -1.093 6.377 3.514) 7.362 1.020 ( 0.438 2.018 0.145) 2.070 1.117 ( -1.117 3.907 -3.553) 5.398 1.153 ( 0.027 1.724 0.401) 1.770 1.201 ( -2.447 1.372 -4.026) 4.907 1.235 ( 1.113 1.672 -2.401) 3.130 1.453 ( -1.011 -1.087 2.832) 3.197 1.502 ( 0.082 -1.338 -1.586) 2.077 1.636 ( -8.292 -1.082 7.652) 11.336 1.763 ( -3.914 1.745 -1.377) 4.501 1.795 ( -0.984 -1.190 0.163) 1.553 1.888 ( 1.277 1.438 -9.810) 9.997 2.134 ( -7.741 -10.780 4.399) 13.981 2.246 ( -7.822 -12.021 -5.589) 15.392 2.545 ( 10.866 12.180 10.592) 19.458 2.702 ( 9.034 9.806 -2.268) 13.525 2.996 ( 3.252 -2.490 -0.076) 4.096 3.053 ( 4.425 -1.234 -3.583) 5.826 3.378 ( 1.211 0.491 2.194) 2.554 3.432 ( 0.948 0.128 -0.056) 0.958 3.489 ( 0.927 -1.902 -0.400) 2.154 3.540 ( 0.345 -1.235 -2.759) 3.043 3.806 ( -0.592 -0.609 4.679) 4.755 3.861 ( -1.006 2.259 3.530) 4.310 3.896 ( -1.345 0.683 -2.877) 3.249 3.943 ( -1.534 2.180 -3.530) 4.423 4.160 ( -0.370 -0.951 1.402) 1.734 4.186 ( 0.120 -0.164 -1.187) 1.205 4.372 ( 0.854 -2.466 3.241) 4.161 4.436 ( 1.813 -1.563 -3.111) 3.925 4.618 ( -4.390 -0.141 2.010) 4.830 4.641 ( -4.412 1.341 -0.072) 4.612 4.780 ( -2.954 -2.011 1.041) 3.722 4.839 ( -3.669 0.101 -4.108) 5.508======================= Grid point 210 (74/80) =======================q-point: ( 0.38 0.33 0.43)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 8.55e-05 8.55e-05 8.55e-05 8.55e-05 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 Number of triplets: 168Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 0.895 ( 1.569 2.535 5.385) 6.155 0.958 ( -1.631 5.894 4.280) 7.465 0.971 ( 3.295 2.131 0.552) 3.962 1.030 ( 0.707 4.272 -4.001) 5.895 1.107 ( -0.023 2.081 -1.525) 2.580 1.133 ( -0.530 1.651 -3.644) 4.035 1.181 ( -0.699 -0.616 1.102) 1.444 1.232 ( -1.376 0.584 -4.279) 4.533 1.455 ( 0.111 -3.932 3.755) 5.439 1.512 ( 0.887 -2.891 -1.899) 3.571 1.520 ( -2.946 -4.575 6.025) 8.118 1.653 ( -5.666 -2.587 -5.299) 8.178 1.809 ( 1.713 -0.571 3.078) 3.568 1.926 ( 1.996 -2.892 -8.734) 9.415 1.980 ( -7.000 -8.973 5.036) 12.445 2.103 ( -6.784 -10.323 -6.584) 13.998 2.738 ( 8.763 10.293 11.707) 17.883 2.850 ( 5.147 7.719 6.223) 11.172 3.043 ( 2.097 6.009 -5.550) 8.444 3.108 ( 1.038 4.382 -6.732) 8.099 3.401 ( 1.265 0.625 3.318) 3.605 3.450 ( 0.083 0.333 3.505) 3.522 3.495 ( 0.441 0.743 -3.346) 3.456 3.541 ( -0.410 -0.681 -3.149) 3.248 3.806 ( 0.551 -1.463 3.900) 4.202 3.839 ( -1.091 1.150 3.294) 3.655 3.878 ( -0.441 0.057 -2.105) 2.152 3.910 ( -1.729 0.619 -2.570) 3.159 4.176 ( 2.100 -0.223 2.110) 2.985 4.218 ( 3.112 0.131 -2.074) 3.742 4.335 ( -4.411 0.365 3.915) 5.909 4.405 ( -4.735 -0.021 -2.910) 5.558 4.593 ( 1.590 -3.357 0.384) 3.735 4.605 ( 0.990 -1.589 -0.593) 1.964 4.717 ( -3.370 -3.535 0.249) 4.890 4.759 ( -4.412 -1.291 -3.402) 5.719======================= Grid point 211 (75/80) =======================q-point: (-0.50 0.33 0.43)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 8.55e-05 8.55e-05 8.55e-05 8.55e-05 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 Number of triplets: 106Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 0.924 ( -1.600 3.939 5.229) 6.739 0.924 ( 1.600 3.939 5.229) 6.739 1.025 ( -1.775 4.669 -3.225) 5.946 1.025 ( 1.775 4.669 -3.225) 5.946 1.125 ( -2.178 -0.704 1.172) 2.572 1.125 ( 2.178 -0.704 1.172) 2.572 1.185 ( -2.791 0.756 -4.182) 5.084 1.185 ( 2.791 0.756 -4.182) 5.084 1.476 ( -2.235 -5.826 3.984) 7.404 1.476 ( 2.235 -5.826 3.984) 7.404 1.560 ( -3.902 -3.152 -3.732) 6.252 1.560 ( 3.902 -3.152 -3.732) 6.252 1.863 ( -4.081 -5.466 4.832) 8.359 1.863 ( 4.081 -5.466 4.832) 8.359 1.994 ( -4.389 -6.017 -7.929) 10.878 1.994 ( 4.389 -6.017 -7.929) 10.878 2.863 ( -3.641 7.095 12.265) 14.629 2.863 ( 3.641 7.095 12.265) 14.629 3.091 ( -2.422 8.814 -9.474) 13.165 3.091 ( 2.422 8.814 -9.474) 13.165 3.429 ( -1.564 0.960 4.715) 5.060 3.429 ( 1.564 0.960 4.715) 5.060 3.520 ( -1.580 0.539 -4.283) 4.597 3.520 ( 1.580 0.539 -4.283) 4.597 3.821 ( -0.843 -0.483 3.789) 3.911 3.821 ( 0.843 -0.483 3.789) 3.911 3.883 ( -0.938 -0.154 -2.275) 2.466 3.883 ( 0.938 -0.154 -2.275) 2.466 4.240 ( -4.376 0.470 3.190) 5.436 4.240 ( 4.376 0.470 3.190) 5.436 4.302 ( -5.146 -0.149 -2.800) 5.860 4.302 ( 5.146 -0.149 -2.800) 5.860 4.632 ( -1.247 -2.892 1.622) 3.543 4.632 ( 1.247 -2.892 1.622) 3.543 4.684 ( -2.243 -3.256 -3.474) 5.263 4.684 ( 2.243 -3.256 -3.474) 5.263======================= Grid point 216 (76/80) =======================q-point: ( 0.00 -0.50 0.43)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 8.55e-05 8.55e-05 8.55e-05 8.55e-05 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 Number of triplets: 70Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 0.923 ( 0.000 -0.178 4.928) 4.931 0.923 ( 0.000 0.178 4.928) 4.931 1.005 ( 0.000 -0.004 -2.103) 2.103 1.005 ( 0.000 0.004 -2.103) 2.103 1.098 ( 0.000 -0.399 6.882) 6.894 1.098 ( 0.000 0.399 6.882) 6.894 1.289 ( 0.000 -1.194 -9.763) 9.836 1.289 ( 0.000 1.194 -9.763) 9.836 1.679 ( 0.000 -4.901 1.713) 5.191 1.679 ( 0.000 4.901 1.713) 5.191 1.708 ( 0.000 -3.801 -0.738) 3.872 1.708 ( 0.000 3.801 -0.738) 3.872 2.063 ( 0.000 -4.840 9.224) 10.417 2.063 ( 0.000 4.840 9.224) 10.417 2.261 ( 0.000 -10.835 -9.836) 14.634 2.261 ( 0.000 10.835 -9.836) 14.634 2.534 ( 0.000 -14.923 6.192) 16.157 2.534 ( 0.000 14.923 6.192) 16.157 2.656 ( 0.000 -10.086 -5.475) 11.476 2.656 ( 0.000 10.086 -5.475) 11.476 3.378 ( 0.000 -2.127 4.301) 4.799 3.378 ( 0.000 2.127 4.301) 4.799 3.473 ( 0.000 -1.941 -4.999) 5.363 3.473 ( 0.000 1.941 -4.999) 5.363 3.872 ( 0.000 -0.001 5.933) 5.933 3.872 ( 0.000 0.001 5.933) 5.933 3.987 ( 0.000 -0.995 -5.029) 5.127 3.987 ( 0.000 0.995 -5.029) 5.127 4.215 ( 0.000 -0.423 2.271) 2.310 4.215 ( 0.000 0.423 2.271) 2.310 4.266 ( 0.000 -0.118 -2.781) 2.784 4.266 ( 0.000 0.118 -2.781) 2.784 4.787 ( 0.000 -0.363 5.580) 5.592 4.787 ( 0.000 0.363 5.580) 5.592 4.893 ( 0.000 -1.557 -4.722) 4.973 4.893 ( 0.000 1.557 -4.722) 4.973======================= Grid point 218 (77/80) =======================q-point: ( 0.12 -0.50 0.43)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 8.55e-05 8.55e-05 8.55e-05 8.55e-05 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 Number of triplets: 112Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 0.864 ( -1.406 0.000 3.869) 4.116 0.942 ( -1.981 0.000 -3.518) 4.038 0.990 ( 1.740 0.000 8.252) 8.433 1.076 ( 3.408 0.000 1.929) 3.916 1.111 ( 0.950 -0.000 7.324) 7.385 1.140 ( 4.148 0.000 -0.189) 4.153 1.264 ( -2.202 -0.000 -6.467) 6.832 1.273 ( -1.805 0.000 -10.944) 11.092 1.573 ( -6.026 0.000 2.023) 6.357 1.594 ( -6.142 0.000 -0.257) 6.148 1.751 ( 0.842 -0.000 1.483) 1.706 1.775 ( 1.785 0.000 -0.892) 1.996 1.871 ( -9.493 0.000 8.535) 12.766 2.084 ( -10.484 0.000 -11.889) 15.851 2.102 ( -3.262 -0.000 5.340) 6.257 2.222 ( -7.569 0.000 -5.849) 9.566 2.553 ( 7.084 0.000 9.718) 12.026 2.666 ( 7.992 -0.000 8.025) 11.326 2.759 ( 10.175 0.000 -9.627) 14.008 2.806 ( 10.412 0.000 -5.433) 11.744 3.376 ( 0.412 -0.000 3.401) 3.426 3.397 ( 1.262 0.000 4.934) 5.093 3.455 ( -0.433 0.000 -4.313) 4.334 3.499 ( 1.360 -0.000 -5.172) 5.348 3.835 ( -2.021 0.000 5.863) 6.202 3.895 ( 0.504 0.000 5.621) 5.643 3.947 ( -2.319 0.000 -4.696) 5.238 4.002 ( -0.328 0.000 -4.797) 4.808 4.170 ( -1.713 0.000 1.560) 2.317 4.202 ( -2.173 0.000 -1.540) 2.663 4.277 ( 3.327 -0.000 3.015) 4.490 4.347 ( 4.085 0.000 -3.868) 5.626 4.716 ( -5.044 0.000 4.437) 6.718 4.798 ( -1.065 -0.000 5.631) 5.731 4.805 ( -6.295 0.000 -4.251) 7.596 4.903 ( -1.482 -0.000 -4.618) 4.850======================= Grid point 220 (78/80) =======================q-point: ( 0.25 -0.50 0.43)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 8.55e-05 8.55e-05 8.55e-05 8.55e-05 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 Number of triplets: 112Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 0.874 ( 2.098 -0.000 3.321) 3.928 0.936 ( 1.414 0.000 -2.882) 3.210 1.009 ( 1.053 0.000 8.031) 8.100 1.115 ( -0.223 0.000 3.408) 3.415 1.132 ( 1.357 0.000 4.006) 4.230 1.212 ( 0.672 -0.000 -3.026) 3.100 1.213 ( -2.730 0.000 -3.200) 4.206 1.232 ( -0.684 -0.000 -9.093) 9.119 1.457 ( -4.899 0.000 2.688) 5.588 1.504 ( -2.839 0.000 -2.001) 3.473 1.610 ( -10.468 0.000 8.492) 13.479 1.750 ( -5.343 0.000 -3.186) 6.221 1.824 ( 0.151 0.000 1.651) 1.658 1.934 ( -3.314 -0.000 -10.904) 11.396 1.989 ( -7.395 0.000 3.046) 7.998 2.075 ( -6.495 -0.000 -4.400) 7.845 2.720 ( 8.874 -0.000 11.809) 14.771 2.817 ( 7.068 -0.000 10.402) 12.576 2.965 ( 10.200 0.000 -11.216) 15.160 3.001 ( 9.171 0.000 -7.287) 11.713 3.392 ( 1.107 -0.000 3.090) 3.283 3.424 ( 1.528 0.000 5.202) 5.422 3.461 ( 1.107 0.000 -3.574) 3.742 3.522 ( 0.955 -0.000 -4.624) 4.722 3.800 ( -1.423 0.000 5.492) 5.673 3.889 ( -1.060 0.000 4.818) 4.933 3.904 ( -1.994 0.000 -4.231) 4.678 3.972 ( -2.474 0.000 -3.355) 4.169 4.152 ( -0.006 0.000 1.814) 1.814 4.190 ( 0.787 0.000 -2.016) 2.165 4.335 ( 2.226 0.000 3.591) 4.225 4.415 ( 2.550 0.000 -4.234) 4.943 4.606 ( -5.718 0.000 2.732) 6.337 4.669 ( -6.933 0.000 -3.544) 7.786 4.752 ( -3.434 0.000 4.739) 5.853 4.844 ( -4.390 0.000 -4.109) 6.013======================= Grid point 222 (79/80) =======================q-point: ( 0.38 -0.50 0.43)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 8.55e-05 8.55e-05 8.55e-05 8.55e-05 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 Number of triplets: 112Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 0.923 ( 2.678 -0.000 4.106) 4.902 0.997 ( 4.668 0.000 -2.883) 5.486 1.042 ( 2.106 0.000 5.816) 6.185 1.066 ( -3.860 -0.000 6.171) 7.279 1.151 ( -1.054 0.000 0.556) 1.192 1.168 ( -2.892 0.000 -4.417) 5.279 1.176 ( 0.178 -0.000 -1.607) 1.617 1.223 ( -2.005 -0.000 -8.538) 8.771 1.413 ( -0.502 0.000 3.252) 3.290 1.445 ( -5.798 0.000 8.400) 10.206 1.480 ( 0.137 -0.000 -3.236) 3.239 1.613 ( -7.075 -0.000 -6.685) 9.733 1.816 ( -0.817 0.000 3.004) 3.114 1.860 ( -5.133 0.000 4.683) 6.948 1.921 ( 0.472 -0.000 -8.241) 8.254 1.979 ( -3.488 0.000 -6.628) 7.490 2.867 ( 5.985 -0.000 12.854) 14.179 2.921 ( 3.385 0.000 11.904) 12.376 3.127 ( 6.108 0.000 -11.947) 13.418 3.141 ( 5.086 0.000 -9.333) 10.628 3.417 ( 1.530 0.000 4.186) 4.456 3.450 ( 0.859 0.000 5.168) 5.239 3.493 ( 1.973 0.000 -3.267) 3.817 3.533 ( 0.089 -0.000 -3.360) 3.362 3.788 ( 0.329 0.000 4.673) 4.685 3.857 ( -2.143 0.000 3.975) 4.516 3.876 ( -0.762 -0.000 -3.620) 3.699 3.919 ( -2.715 0.000 -2.204) 3.497 4.174 ( 2.407 0.000 2.410) 3.406 4.226 ( 2.843 0.000 -2.871) 4.040 4.335 ( -2.897 -0.000 3.339) 4.420 4.399 ( -4.681 0.000 -2.875) 5.493 4.550 ( 0.638 0.000 0.864) 1.074 4.590 ( 0.026 0.000 -3.125) 3.125 4.675 ( -4.320 0.000 3.344) 5.463 4.746 ( -5.404 0.000 -3.529) 6.454======================= Grid point 224 (80/80) =======================q-point: (-0.50 -0.50 0.43)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 8.55e-05 8.55e-05 8.55e-05 8.55e-05 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 Number of triplets: 70Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 0.983 ( -3.742 -0.000 5.662) 6.787 0.983 ( 3.742 -0.000 5.662) 6.787 1.087 ( -2.451 -0.000 0.775) 2.571 1.087 ( 2.451 0.000 0.775) 2.571 1.107 ( -0.901 0.000 -1.562) 1.803 1.107 ( 0.901 -0.000 -1.562) 1.803 1.194 ( -0.956 -0.000 -5.024) 5.114 1.194 ( 0.956 0.000 -5.024) 5.114 1.399 ( -0.377 0.000 5.102) 5.116 1.399 ( 0.377 0.000 5.102) 5.116 1.511 ( -3.274 0.000 -5.338) 6.262 1.511 ( 3.274 -0.000 -5.338) 6.262 1.808 ( -0.518 0.000 4.784) 4.812 1.808 ( 0.518 0.000 4.784) 4.812 1.936 ( -1.223 0.000 -7.916) 8.010 1.936 ( 1.223 0.000 -7.916) 8.010 2.940 ( -1.443 0.000 12.773) 12.854 2.940 ( 1.443 0.000 12.773) 12.854 3.189 ( -0.273 0.000 -11.221) 11.224 3.189 ( 0.273 0.000 -11.221) 11.224 3.447 ( -1.212 0.000 4.995) 5.140 3.447 ( 1.212 0.000 4.995) 5.140 3.525 ( -1.033 0.000 -2.866) 3.046 3.525 ( 1.033 0.000 -2.866) 3.046 3.813 ( -2.109 0.000 3.881) 4.417 3.813 ( 2.109 0.000 3.881) 4.417 3.879 ( -1.198 0.000 -2.605) 2.867 3.879 ( 1.198 0.000 -2.605) 2.867 4.246 ( -4.939 0.000 2.644) 5.603 4.246 ( 4.939 0.000 2.644) 5.603 4.300 ( -4.748 0.000 -2.823) 5.524 4.300 ( 4.748 0.000 -2.823) 5.524 4.596 ( -3.618 0.000 1.835) 4.056 4.596 ( 3.618 0.000 1.835) 4.056 4.647 ( -4.624 0.000 -3.138) 5.588 4.647 ( 4.624 0.000 -3.138) 5.588=================== 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 3/12096 10.0 44.295 50.755 53.830 0.000 0.000 0.000 3/12096 20.0 12.020 14.059 15.331 0.000 0.000 0.000 3/12096 30.0 6.716 7.755 8.408 0.000 0.000 0.000 3/12096 40.0 4.673 5.324 5.755 0.000 0.000 0.000 3/12096 50.0 3.602 4.063 4.398 0.000 0.000 0.000 3/12096 60.0 2.944 3.295 3.580 0.000 0.000 0.000 3/12096 70.0 2.498 2.779 3.031 0.000 0.000 0.000 3/12096 80.0 2.173 2.407 2.635 0.000 0.000 0.000 3/12096 90.0 1.926 2.125 2.334 0.000 0.000 0.000 3/12096 100.0 1.731 1.904 2.097 0.000 0.000 0.000 3/12096 110.0 1.572 1.725 1.904 0.000 0.000 0.000 3/12096 120.0 1.441 1.578 1.745 0.000 0.000 0.000 3/12096 130.0 1.330 1.454 1.611 0.000 0.000 0.000 3/12096 140.0 1.235 1.348 1.496 0.000 0.000 0.000 3/12096 150.0 1.153 1.257 1.396 0.000 0.000 0.000 3/12096 160.0 1.081 1.178 1.309 0.000 0.000 0.000 3/12096 170.0 1.018 1.108 1.233 0.000 0.000 0.000 3/12096 180.0 0.962 1.046 1.165 0.000 0.000 0.000 3/12096 190.0 0.911 0.990 1.104 0.000 0.000 0.000 3/12096 200.0 0.866 0.941 1.049 0.000 0.000 0.000 3/12096 210.0 0.825 0.896 0.999 0.000 0.000 0.000 3/12096 220.0 0.788 0.855 0.954 0.000 0.000 0.000 3/12096 230.0 0.753 0.818 0.913 0.000 0.000 0.000 3/12096 240.0 0.722 0.783 0.875 0.000 0.000 0.000 3/12096 250.0 0.693 0.752 0.840 0.000 0.000 0.000 3/12096 260.0 0.667 0.723 0.808 0.000 0.000 0.000 3/12096 270.0 0.642 0.696 0.778 0.000 0.000 0.000 3/12096 280.0 0.620 0.671 0.751 0.000 0.000 0.000 3/12096 290.0 0.598 0.648 0.725 0.000 0.000 0.000 3/12096 300.0 0.578 0.627 0.701 0.000 0.000 0.000 3/12096 310.0 0.560 0.606 0.678 0.000 0.000 0.000 3/12096 320.0 0.542 0.587 0.657 0.000 0.000 0.000 3/12096 330.0 0.526 0.570 0.637 0.000 0.000 0.000 3/12096 340.0 0.511 0.553 0.619 0.000 0.000 0.000 3/12096 350.0 0.496 0.537 0.601 0.000 0.000 0.000 3/12096 360.0 0.482 0.522 0.584 0.000 0.000 0.000 3/12096 370.0 0.469 0.508 0.569 0.000 0.000 0.000 3/12096 380.0 0.457 0.495 0.554 0.000 0.000 0.000 3/12096 390.0 0.445 0.482 0.540 0.000 0.000 0.000 3/12096 400.0 0.434 0.470 0.526 0.000 0.000 0.000 3/12096 410.0 0.424 0.458 0.513 0.000 0.000 0.000 3/12096 420.0 0.414 0.448 0.501 0.000 0.000 0.000 3/12096 430.0 0.404 0.437 0.490 0.000 0.000 0.000 3/12096 440.0 0.395 0.427 0.479 0.000 0.000 0.000 3/12096 450.0 0.386 0.418 0.468 0.000 0.000 0.000 3/12096 460.0 0.378 0.409 0.458 0.000 0.000 0.000 3/12096 470.0 0.370 0.400 0.448 0.000 0.000 0.000 3/12096 480.0 0.362 0.392 0.439 0.000 0.000 0.000 3/12096 490.0 0.355 0.384 0.430 0.000 0.000 0.000 3/12096 500.0 0.348 0.376 0.421 0.000 0.000 0.000 3/12096 510.0 0.341 0.369 0.413 0.000 0.000 0.000 3/12096 520.0 0.334 0.362 0.405 0.000 0.000 0.000 3/12096 530.0 0.328 0.355 0.398 0.000 0.000 0.000 3/12096 540.0 0.322 0.348 0.390 0.000 0.000 0.000 3/12096 550.0 0.316 0.342 0.383 0.000 0.000 0.000 3/12096 560.0 0.311 0.336 0.376 0.000 0.000 0.000 3/12096 570.0 0.305 0.330 0.370 0.000 0.000 0.000 3/12096 580.0 0.300 0.324 0.363 0.000 0.000 0.000 3/12096 590.0 0.295 0.319 0.357 0.000 0.000 0.000 3/12096 600.0 0.290 0.313 0.351 0.000 0.000 0.000 3/12096 610.0 0.285 0.308 0.346 0.000 0.000 0.000 3/12096 620.0 0.281 0.303 0.340 0.000 0.000 0.000 3/12096 630.0 0.276 0.298 0.335 0.000 0.000 0.000 3/12096 640.0 0.272 0.294 0.329 0.000 0.000 0.000 3/12096 650.0 0.268 0.289 0.324 0.000 0.000 0.000 3/12096 660.0 0.264 0.285 0.319 0.000 0.000 0.000 3/12096 670.0 0.260 0.281 0.315 0.000 0.000 0.000 3/12096 680.0 0.256 0.277 0.310 0.000 0.000 0.000 3/12096 690.0 0.252 0.273 0.306 0.000 0.000 0.000 3/12096 700.0 0.249 0.269 0.301 0.000 0.000 0.000 3/12096 710.0 0.245 0.265 0.297 0.000 0.000 0.000 3/12096 720.0 0.242 0.261 0.293 0.000 0.000 0.000 3/12096 730.0 0.238 0.258 0.289 0.000 0.000 0.000 3/12096 740.0 0.235 0.254 0.285 0.000 0.000 0.000 3/12096 750.0 0.232 0.251 0.281 0.000 0.000 0.000 3/12096 760.0 0.229 0.247 0.277 0.000 0.000 0.000 3/12096 770.0 0.226 0.244 0.274 0.000 0.000 0.000 3/12096 780.0 0.223 0.241 0.270 0.000 0.000 0.000 3/12096 790.0 0.220 0.238 0.267 0.000 0.000 0.000 3/12096 800.0 0.218 0.235 0.264 0.000 0.000 0.000 3/12096 810.0 0.215 0.232 0.260 0.000 0.000 0.000 3/12096 820.0 0.212 0.229 0.257 0.000 0.000 0.000 3/12096 830.0 0.210 0.227 0.254 0.000 0.000 0.000 3/12096 840.0 0.207 0.224 0.251 0.000 0.000 0.000 3/12096 850.0 0.205 0.221 0.248 0.000 0.000 0.000 3/12096 860.0 0.202 0.219 0.245 0.000 0.000 0.000 3/12096 870.0 0.200 0.216 0.242 0.000 0.000 0.000 3/12096 880.0 0.198 0.214 0.240 0.000 0.000 0.000 3/12096 890.0 0.196 0.211 0.237 0.000 0.000 0.000 3/12096 900.0 0.193 0.209 0.234 0.000 0.000 0.000 3/12096 910.0 0.191 0.207 0.232 0.000 0.000 0.000 3/12096 920.0 0.189 0.204 0.229 0.000 0.000 0.000 3/12096 930.0 0.187 0.202 0.227 0.000 0.000 0.000 3/12096 940.0 0.185 0.200 0.224 0.000 0.000 0.000 3/12096 950.0 0.183 0.198 0.222 0.000 0.000 0.000 3/12096 960.0 0.181 0.196 0.220 0.000 0.000 0.000 3/12096 970.0 0.180 0.194 0.218 0.000 0.000 0.000 3/12096 980.0 0.178 0.192 0.215 0.000 0.000 0.000 3/12096 990.0 0.176 0.190 0.213 0.000 0.000 0.000 3/12096 1000.0 0.174 0.188 0.211 0.000 0.000 0.000 3/12096Thermal conductivity related properties were written into "kappa-m867.hdf5".Summary of calculation was written in "phono3py.yaml".-------------------------[time 2026-01-08 19:19:37]------------------------- _ ___ _ __ __| | / _ \ '_ \ / _` | | __/ | | | (_| | \___|_| |_|\__,_|