# Fileset [LTC-calc.log](https://mdr.nims.go.jp/filesets/7a033fce-e2ff-485e-a680-fedeb6839986/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 PH4Br / P4/nmm (129) / materials id 27689](https://mdr.nims.go.jp/datasets/3a11adec-4534-4b0d-98fc-b9c509ee0229) ## Fulltext ------------------------------------ calculate fc2 ------------------------------------ _ _ __ | |__ ___ _ __ ___ _ __ _ _ | '_ \| '_ \ / _ \| '_ \ / _ \ | '_ \| | | | | |_) | | | | (_) | | | | (_) || |_) | |_| | | .__/|_| |_|\___/|_| |_|\___(_) .__/ \__, | |_| |_| |___/ 2.47.1-------------------------[time 2026-01-08 06:28:49]-------------------------Compiled with OpenMP support (max 32 threads).Running in phonopy.load mode.Python version 3.14.2Spglib version 2.6.1Crystal structure was read from "phonopy_mlp_eval_fc2_dataset.yaml.xz".Unit of length: angstromSettings: Supercell: [2 2 3] Primitive matrix: [1. 0. 0.] [0. 1. 0.] [0. 0. 1.]Spacegroup: P4/nmm (129)Number of symmetry operations in supercell: 192------------------------------ primitive cell ------------------------------Lattice vectors: a 5.786082470000000 0.000000000000000 0.000000000000000 b 0.000000000000000 5.786082470000000 0.000000000000000 c 0.000000000000000 0.000000000000000 4.215358589999999Atomic positions (fractional): *1 H 0.19935755248389 0.00000000000000 0.80006332357456 1.008 2 H 0.50000000000000 0.30064244751611 0.80006332357456 1.008 3 H 0.69935755248389 0.50000000000000 0.19993667642544 1.008 4 H 0.00000000000000 0.19935755248389 0.19993667642544 1.008 5 H 0.00000000000000 0.80064244751611 0.19993667642544 1.008 6 H 0.30064244751611 0.50000000000000 0.19993667642544 1.008 7 H 0.80064244751611 0.00000000000000 0.80006332357456 1.008 8 H 0.50000000000000 0.69935755248389 0.80006332357456 1.008 *9 P 0.50000000000000 0.50000000000000 0.00000000000000 30.974 10 P 0.00000000000000 0.00000000000000 0.00000000000000 30.974 *11 Br 0.50000000000000 0.00000000000000 0.39406864331421 79.904 12 Br 0.00000000000000 0.50000000000000 0.60593135668578 79.904-------------------------------- unit cell ---------------------------------Lattice vectors: a 5.786082470000000 0.000000000000000 0.000000000000000 b 0.000000000000000 5.786082470000000 0.000000000000000 c 0.000000000000000 0.000000000000000 4.215358589999999Atomic positions (fractional): *1 H 0.19935755248389 0.00000000000000 0.80006332357456 1.008 > 1 2 H 0.50000000000000 0.30064244751611 0.80006332357456 1.008 > 2 3 H 0.69935755248389 0.50000000000000 0.19993667642544 1.008 > 3 4 H 0.00000000000000 0.19935755248389 0.19993667642544 1.008 > 4 5 H 0.00000000000000 0.80064244751611 0.19993667642544 1.008 > 5 6 H 0.30064244751611 0.50000000000000 0.19993667642544 1.008 > 6 7 H 0.80064244751611 0.00000000000000 0.80006332357456 1.008 > 7 8 H 0.50000000000000 0.69935755248389 0.80006332357456 1.008 > 8 *9 P 0.50000000000000 0.50000000000000 0.00000000000000 30.974 > 9 10 P 0.00000000000000 0.00000000000000 0.00000000000000 30.974 > 10 *11 Br 0.50000000000000 0.00000000000000 0.39406864331421 79.904 > 11 12 Br 0.00000000000000 0.50000000000000 0.60593135668579 79.904 > 12-------------------------------- super cell --------------------------------Lattice vectors: a 11.572164940000000 0.000000000000000 0.000000000000000 b 0.000000000000000 11.572164940000000 0.000000000000000 c 0.000000000000000 0.000000000000000 12.646075769999998Atomic positions (fractional): *1 H 0.09967877624194 0.00000000000000 0.26668777452485 1.008 > 1 2 H 0.59967877624194 0.00000000000000 0.26668777452485 1.008 > 1 3 H 0.09967877624194 0.50000000000000 0.26668777452485 1.008 > 1 4 H 0.59967877624194 0.50000000000000 0.26668777452485 1.008 > 1 5 H 0.09967877624194 0.00000000000000 0.60002110785819 1.008 > 1 6 H 0.59967877624194 0.00000000000000 0.60002110785819 1.008 > 1 7 H 0.09967877624194 0.50000000000000 0.60002110785819 1.008 > 1 8 H 0.59967877624194 0.50000000000000 0.60002110785819 1.008 > 1 9 H 0.09967877624194 0.00000000000000 0.93335444119152 1.008 > 1 10 H 0.59967877624194 0.00000000000000 0.93335444119152 1.008 > 1 11 H 0.09967877624194 0.50000000000000 0.93335444119152 1.008 > 1 12 H 0.59967877624194 0.50000000000000 0.93335444119152 1.008 > 1 13 H 0.25000000000000 0.15032122375806 0.26668777452485 1.008 > 2 14 H 0.75000000000000 0.15032122375806 0.26668777452485 1.008 > 2 15 H 0.25000000000000 0.65032122375806 0.26668777452485 1.008 > 2 16 H 0.75000000000000 0.65032122375806 0.26668777452485 1.008 > 2 17 H 0.25000000000000 0.15032122375806 0.60002110785819 1.008 > 2 18 H 0.75000000000000 0.15032122375806 0.60002110785819 1.008 > 2 19 H 0.25000000000000 0.65032122375806 0.60002110785819 1.008 > 2 20 H 0.75000000000000 0.65032122375806 0.60002110785819 1.008 > 2 21 H 0.25000000000000 0.15032122375806 0.93335444119152 1.008 > 2 22 H 0.75000000000000 0.15032122375806 0.93335444119152 1.008 > 2 23 H 0.25000000000000 0.65032122375806 0.93335444119152 1.008 > 2 24 H 0.75000000000000 0.65032122375806 0.93335444119152 1.008 > 2 25 H 0.34967877624194 0.25000000000000 0.06664555880848 1.008 > 3 26 H 0.84967877624194 0.25000000000000 0.06664555880848 1.008 > 3 27 H 0.34967877624194 0.75000000000000 0.06664555880848 1.008 > 3 28 H 0.84967877624194 0.75000000000000 0.06664555880848 1.008 > 3 29 H 0.34967877624194 0.25000000000000 0.39997889214181 1.008 > 3 30 H 0.84967877624194 0.25000000000000 0.39997889214181 1.008 > 3 31 H 0.34967877624194 0.75000000000000 0.39997889214181 1.008 > 3 32 H 0.84967877624194 0.75000000000000 0.39997889214181 1.008 > 3 33 H 0.34967877624194 0.25000000000000 0.73331222547515 1.008 > 3 34 H 0.84967877624194 0.25000000000000 0.73331222547515 1.008 > 3 35 H 0.34967877624194 0.75000000000000 0.73331222547515 1.008 > 3 36 H 0.84967877624194 0.75000000000000 0.73331222547515 1.008 > 3 37 H 0.00000000000000 0.09967877624194 0.06664555880848 1.008 > 4 38 H 0.50000000000000 0.09967877624194 0.06664555880848 1.008 > 4 39 H 0.00000000000000 0.59967877624194 0.06664555880848 1.008 > 4 40 H 0.50000000000000 0.59967877624194 0.06664555880848 1.008 > 4 41 H 0.00000000000000 0.09967877624194 0.39997889214181 1.008 > 4 42 H 0.50000000000000 0.09967877624194 0.39997889214181 1.008 > 4 43 H 0.00000000000000 0.59967877624194 0.39997889214181 1.008 > 4 44 H 0.50000000000000 0.59967877624194 0.39997889214181 1.008 > 4 45 H 0.00000000000000 0.09967877624194 0.73331222547515 1.008 > 4 46 H 0.50000000000000 0.09967877624194 0.73331222547515 1.008 > 4 47 H 0.00000000000000 0.59967877624194 0.73331222547515 1.008 > 4 48 H 0.50000000000000 0.59967877624194 0.73331222547515 1.008 > 4 49 H 0.00000000000000 0.40032122375806 0.06664555880848 1.008 > 5 50 H 0.50000000000000 0.40032122375806 0.06664555880848 1.008 > 5 51 H 0.00000000000000 0.90032122375806 0.06664555880848 1.008 > 5 52 H 0.50000000000000 0.90032122375806 0.06664555880848 1.008 > 5 53 H 0.00000000000000 0.40032122375806 0.39997889214181 1.008 > 5 54 H 0.50000000000000 0.40032122375806 0.39997889214181 1.008 > 5 55 H 0.00000000000000 0.90032122375806 0.39997889214181 1.008 > 5 56 H 0.50000000000000 0.90032122375806 0.39997889214181 1.008 > 5 57 H 0.00000000000000 0.40032122375806 0.73331222547515 1.008 > 5 58 H 0.50000000000000 0.40032122375806 0.73331222547515 1.008 > 5 59 H 0.00000000000000 0.90032122375806 0.73331222547515 1.008 > 5 60 H 0.50000000000000 0.90032122375806 0.73331222547515 1.008 > 5 61 H 0.15032122375806 0.25000000000000 0.06664555880848 1.008 > 6 62 H 0.65032122375806 0.25000000000000 0.06664555880848 1.008 > 6 63 H 0.15032122375806 0.75000000000000 0.06664555880848 1.008 > 6 64 H 0.65032122375806 0.75000000000000 0.06664555880848 1.008 > 6 65 H 0.15032122375806 0.25000000000000 0.39997889214181 1.008 > 6 66 H 0.65032122375806 0.25000000000000 0.39997889214181 1.008 > 6 67 H 0.15032122375806 0.75000000000000 0.39997889214181 1.008 > 6 68 H 0.65032122375806 0.75000000000000 0.39997889214181 1.008 > 6 69 H 0.15032122375806 0.25000000000000 0.73331222547515 1.008 > 6 70 H 0.65032122375806 0.25000000000000 0.73331222547515 1.008 > 6 71 H 0.15032122375806 0.75000000000000 0.73331222547515 1.008 > 6 72 H 0.65032122375806 0.75000000000000 0.73331222547515 1.008 > 6 73 H 0.40032122375806 0.00000000000000 0.26668777452485 1.008 > 7 74 H 0.90032122375806 0.00000000000000 0.26668777452485 1.008 > 7 75 H 0.40032122375806 0.50000000000000 0.26668777452485 1.008 > 7 76 H 0.90032122375806 0.50000000000000 0.26668777452485 1.008 > 7 77 H 0.40032122375806 0.00000000000000 0.60002110785819 1.008 > 7 78 H 0.90032122375806 0.00000000000000 0.60002110785819 1.008 > 7 79 H 0.40032122375806 0.50000000000000 0.60002110785819 1.008 > 7 80 H 0.90032122375806 0.50000000000000 0.60002110785819 1.008 > 7 81 H 0.40032122375806 0.00000000000000 0.93335444119152 1.008 > 7 82 H 0.90032122375806 0.00000000000000 0.93335444119152 1.008 > 7 83 H 0.40032122375806 0.50000000000000 0.93335444119152 1.008 > 7 84 H 0.90032122375806 0.50000000000000 0.93335444119152 1.008 > 7 85 H 0.25000000000000 0.34967877624194 0.26668777452485 1.008 > 8 86 H 0.75000000000000 0.34967877624194 0.26668777452485 1.008 > 8 87 H 0.25000000000000 0.84967877624194 0.26668777452485 1.008 > 8 88 H 0.75000000000000 0.84967877624194 0.26668777452485 1.008 > 8 89 H 0.25000000000000 0.34967877624194 0.60002110785819 1.008 > 8 90 H 0.75000000000000 0.34967877624194 0.60002110785819 1.008 > 8 91 H 0.25000000000000 0.84967877624194 0.60002110785819 1.008 > 8 92 H 0.75000000000000 0.84967877624194 0.60002110785819 1.008 > 8 93 H 0.25000000000000 0.34967877624194 0.93335444119152 1.008 > 8 94 H 0.75000000000000 0.34967877624194 0.93335444119152 1.008 > 8 95 H 0.25000000000000 0.84967877624194 0.93335444119152 1.008 > 8 96 H 0.75000000000000 0.84967877624194 0.93335444119152 1.008 > 8 *97 P 0.25000000000000 0.25000000000000 0.00000000000000 30.974 > 9 98 P 0.75000000000000 0.25000000000000 0.00000000000000 30.974 > 9 99 P 0.25000000000000 0.75000000000000 0.00000000000000 30.974 > 9 100 P 0.75000000000000 0.75000000000000 0.00000000000000 30.974 > 9 101 P 0.25000000000000 0.25000000000000 0.33333333333333 30.974 > 9 102 P 0.75000000000000 0.25000000000000 0.33333333333333 30.974 > 9 103 P 0.25000000000000 0.75000000000000 0.33333333333333 30.974 > 9 104 P 0.75000000000000 0.75000000000000 0.33333333333333 30.974 > 9 105 P 0.25000000000000 0.25000000000000 0.66666666666667 30.974 > 9 106 P 0.75000000000000 0.25000000000000 0.66666666666667 30.974 > 9 107 P 0.25000000000000 0.75000000000000 0.66666666666667 30.974 > 9 108 P 0.75000000000000 0.75000000000000 0.66666666666667 30.974 > 9 109 P 0.00000000000000 0.00000000000000 0.00000000000000 30.974 > 10 110 P 0.50000000000000 0.00000000000000 0.00000000000000 30.974 > 10 111 P 0.00000000000000 0.50000000000000 0.00000000000000 30.974 > 10 112 P 0.50000000000000 0.50000000000000 0.00000000000000 30.974 > 10 113 P 0.00000000000000 0.00000000000000 0.33333333333333 30.974 > 10 114 P 0.50000000000000 0.00000000000000 0.33333333333333 30.974 > 10 115 P 0.00000000000000 0.50000000000000 0.33333333333333 30.974 > 10 116 P 0.50000000000000 0.50000000000000 0.33333333333333 30.974 > 10 117 P 0.00000000000000 0.00000000000000 0.66666666666667 30.974 > 10 118 P 0.50000000000000 0.00000000000000 0.66666666666667 30.974 > 10 119 P 0.00000000000000 0.50000000000000 0.66666666666667 30.974 > 10 120 P 0.50000000000000 0.50000000000000 0.66666666666667 30.974 > 10 *121 Br 0.25000000000000 0.00000000000000 0.13135621443807 79.904 > 11 122 Br 0.75000000000000 0.00000000000000 0.13135621443807 79.904 > 11 123 Br 0.25000000000000 0.50000000000000 0.13135621443807 79.904 > 11 124 Br 0.75000000000000 0.50000000000000 0.13135621443807 79.904 > 11 125 Br 0.25000000000000 0.00000000000000 0.46468954777141 79.904 > 11 126 Br 0.75000000000000 0.00000000000000 0.46468954777141 79.904 > 11 127 Br 0.25000000000000 0.50000000000000 0.46468954777141 79.904 > 11 128 Br 0.75000000000000 0.50000000000000 0.46468954777141 79.904 > 11 129 Br 0.25000000000000 0.00000000000000 0.79802288110474 79.904 > 11 130 Br 0.75000000000000 0.00000000000000 0.79802288110474 79.904 > 11 131 Br 0.25000000000000 0.50000000000000 0.79802288110474 79.904 > 11 132 Br 0.75000000000000 0.50000000000000 0.79802288110474 79.904 > 11 133 Br 0.00000000000000 0.25000000000000 0.20197711889526 79.904 > 12 134 Br 0.50000000000000 0.25000000000000 0.20197711889526 79.904 > 12 135 Br 0.00000000000000 0.75000000000000 0.20197711889526 79.904 > 12 136 Br 0.50000000000000 0.75000000000000 0.20197711889526 79.904 > 12 137 Br 0.00000000000000 0.25000000000000 0.53531045222859 79.904 > 12 138 Br 0.50000000000000 0.25000000000000 0.53531045222859 79.904 > 12 139 Br 0.00000000000000 0.75000000000000 0.53531045222859 79.904 > 12 140 Br 0.50000000000000 0.75000000000000 0.53531045222859 79.904 > 12 141 Br 0.00000000000000 0.25000000000000 0.86864378556193 79.904 > 12 142 Br 0.50000000000000 0.25000000000000 0.86864378556193 79.904 > 12 143 Br 0.00000000000000 0.75000000000000 0.86864378556193 79.904 > 12 144 Br 0.50000000000000 0.75000000000000 0.86864378556193 79.904 > 12----------------------------------------------------------------------------NAC parameters were read from "phonopy_mlp_eval_fc2_dataset.yaml.xz".--------------------------- Dielectric constant ---------------------------- 4.4881639 0.0000000 0.0000000 0.0000000 4.4881639 0.0000000 0.0000000 0.0000000 4.6853364-------------------------- Born effective charges -------------------------- 1 H 0.3994779 0.0000000 -0.5513553 0.0000000 -0.1992542 0.0000000 -0.4957403 0.0000000 0.3002675 2 H -0.1992542 0.0000000 0.0000000 0.0000000 0.3994779 0.5513553 0.0000000 0.4957403 0.3002675 3 H 0.3994779 0.0000000 0.5513553 0.0000000 -0.1992542 0.0000000 0.4957403 0.0000000 0.3002675 4 H -0.1992542 0.0000000 0.0000000 0.0000000 0.3994779 0.5513553 0.0000000 0.4957403 0.3002675 5 H -0.1992542 0.0000000 0.0000000 0.0000000 0.3994779 -0.5513553 0.0000000 -0.4957403 0.3002675 6 H 0.3994779 0.0000000 -0.5513553 0.0000000 -0.1992542 0.0000000 -0.4957403 0.0000000 0.3002675 7 H 0.3994779 0.0000000 0.5513553 0.0000000 -0.1992542 0.0000000 0.4957403 0.0000000 0.3002675 8 H -0.1992542 0.0000000 0.0000000 0.0000000 0.3994779 -0.5513553 0.0000000 -0.4957403 0.3002675 9 P 1.2285938 0.0000000 0.0000000 0.0000000 1.2285938 0.0000000 0.0000000 0.0000000 0.6199085 10 P 1.2285938 0.0000000 0.0000000 0.0000000 1.2285938 0.0000000 0.0000000 0.0000000 0.6199085 11 Br -1.6290411 0.0000000 0.0000000 0.0000000 -1.6290411 0.0000000 0.0000000 0.0000000 -1.8209786 12 Br -1.6290411 0.0000000 0.0000000 0.0000000 -1.6290411 0.0000000 0.0000000 0.0000000 -1.8209786----------------------------------------------------------------------------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: 563Number of blocks in projector: 569Finding block diagonal structure in projector.Using scipy connected_components.Number of blocks in projector (Sum rule): 4--- Eigsh_solver_block: 1 / 4 ---Block_size: 210Use standard eigh solver.--- Eigsh_solver_block: 2 / 4 ---Block_size: 180Use standard eigh solver.--- Eigsh_solver_block: 3 / 4 ---Block_size: 100Use standard eigh solver.--- Eigsh_solver_block: 4 / 4 ---Block_size: 73Use standard eigh solver.Tree of FC basis block matrices:- (563, 554), data: False|-- (73, 73), data: True|-- (100, 97), data: True|-- (180, 176), data: True|-- (210, 208), data: True-----Solver_atoms: 1 -- 144 / 144Time (Solver_compr_matrix_reshape): 0.009Solver_block: 100 / 160 - Time: 0.262Solver_block: 160 / 160 - Time: 0.184Solver: Calculate X.T @ X and X.T @ y (disp @ compr @ eigvecs).T @ (disp @ compr @ eigvecs): 0.460--------------------------------- Symfc end --------------------------------Max drift of force constants: 0.00000000 (yy) 0.00000000 (yy) Permutation basis: 432/432Permutation basis: 8352/8352Construct permutation basis matrix.Finding block diagonal structure in projector.Using scipy connected_components.Rank of projector: 563Number of blocks in projector: 569Finding block diagonal structure in projector.Using scipy connected_components.Number of blocks in projector (Sum rule): 4--- Eigsh_solver_block: 1 / 4 ---Block_size: 210Use standard eigh solver.--- Eigsh_solver_block: 2 / 4 ---Block_size: 180Use standard eigh solver.--- Eigsh_solver_block: 3 / 4 ---Block_size: 100Use standard eigh solver.--- Eigsh_solver_block: 4 / 4 ---Block_size: 73Use standard eigh solver.Tree of FC basis block matrices:- (563, 554), data: False|-- (73, 73), data: True|-- (100, 97), data: True|-- (180, 176), data: True|-- (210, 208), data: TrueMax drift after symmetrization by symfc projector: 0.00000000 (xx) 0.00000000 (xx) Force constants are written into "force_constants.hdf5".---------------------------------------------------------------------------- One of the following run modes may be specified for phonon calculations. - Mesh sampling (MESH, --mesh) - Q-points (QPOINTS, --qpoints) - Band structure (BAND, --band) - Animation (ANIME, --anime) - Modulation (MODULATION, --modulation) - Characters of Irreps (IRREPS, --irreps) - Create displacements (CREATE_DISPLACEMENTS, -d)----------------------------------------------------------------------------Summary of calculation was written in "phonopy.yaml".-------------------------[time 2026-01-08 06:29:00]------------------------- _ ___ _ __ __| | / _ \ '_ \ / _` | | __/ | | | (_| | \___|_| |_|\__,_|---------------------------------- calculate fc3 ----------------------------------- _ _____ _ __ | |__ ___ _ __ ___|___ / _ __ _ _ | '_ \| '_ \ / _ \| '_ \ / _ \ |_ \| '_ \| | | | | |_) | | | | (_) | | | | (_) |__) | |_) | |_| | | .__/|_| |_|\___/|_| |_|\___/____/| .__/ \__, | |_| |_| |___/ 3.23.0-------------------------[time 2026-01-08 06:29:01]-------------------------Compiled with OpenMP support (max 32 threads).Running in phono3py.load mode.Python version 3.14.2Spglib version 2.6.1----------------------------- General settings -----------------------------Run mode: force constantsHDF5 data compression filter: gzipCrystal structure was read from "phono3py_mlp_eval_fc3_disp.yaml.xz".Supercell (dim): [2 2 3]Primitive matrix: [1. 0. 0.] [0. 1. 0.] [0. 0. 1.]Spacegroup: P4/nmm (129)------------------------------ primitive cell ------------------------------Lattice vectors: a 5.786082470000000 0.000000000000000 0.000000000000000 b 0.000000000000000 5.786082470000000 0.000000000000000 c 0.000000000000000 0.000000000000000 4.215358589999999Atomic positions (fractional): 1 H 0.19935755248389 0.00000000000000 0.80006332357456 1.008 2 H 0.50000000000000 0.30064244751611 0.80006332357456 1.008 3 H 0.69935755248389 0.50000000000000 0.19993667642544 1.008 4 H 0.00000000000000 0.19935755248389 0.19993667642544 1.008 5 H 0.00000000000000 0.80064244751611 0.19993667642544 1.008 6 H 0.30064244751611 0.50000000000000 0.19993667642544 1.008 7 H 0.80064244751611 0.00000000000000 0.80006332357456 1.008 8 H 0.50000000000000 0.69935755248389 0.80006332357456 1.008 9 P 0.50000000000000 0.50000000000000 0.00000000000000 30.974 10 P 0.00000000000000 0.00000000000000 0.00000000000000 30.974 11 Br 0.50000000000000 0.00000000000000 0.39406864331421 79.904 12 Br 0.00000000000000 0.50000000000000 0.60593135668578 79.904-------------------------------- supercell ---------------------------------Lattice vectors: a 11.572164940000000 0.000000000000000 0.000000000000000 b 0.000000000000000 11.572164940000000 0.000000000000000 c 0.000000000000000 0.000000000000000 12.646075769999998Atomic positions (fractional): 1 H 0.09967877624194 0.00000000000000 0.26668777452485 1.008 > 1 2 H 0.59967877624194 0.00000000000000 0.26668777452485 1.008 > 1 3 H 0.09967877624194 0.50000000000000 0.26668777452485 1.008 > 1 4 H 0.59967877624194 0.50000000000000 0.26668777452485 1.008 > 1 5 H 0.09967877624194 0.00000000000000 0.60002110785819 1.008 > 1 6 H 0.59967877624194 0.00000000000000 0.60002110785819 1.008 > 1 7 H 0.09967877624194 0.50000000000000 0.60002110785819 1.008 > 1 8 H 0.59967877624194 0.50000000000000 0.60002110785819 1.008 > 1 9 H 0.09967877624194 0.00000000000000 0.93335444119152 1.008 > 1 10 H 0.59967877624194 0.00000000000000 0.93335444119152 1.008 > 1 11 H 0.09967877624194 0.50000000000000 0.93335444119152 1.008 > 1 12 H 0.59967877624194 0.50000000000000 0.93335444119152 1.008 > 1 13 H 0.25000000000000 0.15032122375806 0.26668777452485 1.008 > 13 14 H 0.75000000000000 0.15032122375806 0.26668777452485 1.008 > 13 15 H 0.25000000000000 0.65032122375806 0.26668777452485 1.008 > 13 16 H 0.75000000000000 0.65032122375806 0.26668777452485 1.008 > 13 17 H 0.25000000000000 0.15032122375806 0.60002110785819 1.008 > 13 18 H 0.75000000000000 0.15032122375806 0.60002110785819 1.008 > 13 19 H 0.25000000000000 0.65032122375806 0.60002110785819 1.008 > 13 20 H 0.75000000000000 0.65032122375806 0.60002110785819 1.008 > 13 21 H 0.25000000000000 0.15032122375806 0.93335444119152 1.008 > 13 22 H 0.75000000000000 0.15032122375806 0.93335444119152 1.008 > 13 23 H 0.25000000000000 0.65032122375806 0.93335444119152 1.008 > 13 24 H 0.75000000000000 0.65032122375806 0.93335444119152 1.008 > 13 25 H 0.34967877624194 0.25000000000000 0.06664555880848 1.008 > 25 26 H 0.84967877624194 0.25000000000000 0.06664555880848 1.008 > 25 27 H 0.34967877624194 0.75000000000000 0.06664555880848 1.008 > 25 28 H 0.84967877624194 0.75000000000000 0.06664555880848 1.008 > 25 29 H 0.34967877624194 0.25000000000000 0.39997889214181 1.008 > 25 30 H 0.84967877624194 0.25000000000000 0.39997889214181 1.008 > 25 31 H 0.34967877624194 0.75000000000000 0.39997889214181 1.008 > 25 32 H 0.84967877624194 0.75000000000000 0.39997889214181 1.008 > 25 33 H 0.34967877624194 0.25000000000000 0.73331222547515 1.008 > 25 34 H 0.84967877624194 0.25000000000000 0.73331222547515 1.008 > 25 35 H 0.34967877624194 0.75000000000000 0.73331222547515 1.008 > 25 36 H 0.84967877624194 0.75000000000000 0.73331222547515 1.008 > 25 37 H 0.00000000000000 0.09967877624194 0.06664555880848 1.008 > 37 38 H 0.50000000000000 0.09967877624194 0.06664555880848 1.008 > 37 39 H 0.00000000000000 0.59967877624194 0.06664555880848 1.008 > 37 40 H 0.50000000000000 0.59967877624194 0.06664555880848 1.008 > 37 41 H 0.00000000000000 0.09967877624194 0.39997889214181 1.008 > 37 42 H 0.50000000000000 0.09967877624194 0.39997889214181 1.008 > 37 43 H 0.00000000000000 0.59967877624194 0.39997889214181 1.008 > 37 44 H 0.50000000000000 0.59967877624194 0.39997889214181 1.008 > 37 45 H 0.00000000000000 0.09967877624194 0.73331222547515 1.008 > 37 46 H 0.50000000000000 0.09967877624194 0.73331222547515 1.008 > 37 47 H 0.00000000000000 0.59967877624194 0.73331222547515 1.008 > 37 48 H 0.50000000000000 0.59967877624194 0.73331222547515 1.008 > 37 49 H 0.00000000000000 0.40032122375806 0.06664555880848 1.008 > 49 50 H 0.50000000000000 0.40032122375806 0.06664555880848 1.008 > 49 51 H 0.00000000000000 0.90032122375806 0.06664555880848 1.008 > 49 52 H 0.50000000000000 0.90032122375806 0.06664555880848 1.008 > 49 53 H 0.00000000000000 0.40032122375806 0.39997889214181 1.008 > 49 54 H 0.50000000000000 0.40032122375806 0.39997889214181 1.008 > 49 55 H 0.00000000000000 0.90032122375806 0.39997889214181 1.008 > 49 56 H 0.50000000000000 0.90032122375806 0.39997889214181 1.008 > 49 57 H 0.00000000000000 0.40032122375806 0.73331222547515 1.008 > 49 58 H 0.50000000000000 0.40032122375806 0.73331222547515 1.008 > 49 59 H 0.00000000000000 0.90032122375806 0.73331222547515 1.008 > 49 60 H 0.50000000000000 0.90032122375806 0.73331222547515 1.008 > 49 61 H 0.15032122375806 0.25000000000000 0.06664555880848 1.008 > 61 62 H 0.65032122375806 0.25000000000000 0.06664555880848 1.008 > 61 63 H 0.15032122375806 0.75000000000000 0.06664555880848 1.008 > 61 64 H 0.65032122375806 0.75000000000000 0.06664555880848 1.008 > 61 65 H 0.15032122375806 0.25000000000000 0.39997889214181 1.008 > 61 66 H 0.65032122375806 0.25000000000000 0.39997889214181 1.008 > 61 67 H 0.15032122375806 0.75000000000000 0.39997889214181 1.008 > 61 68 H 0.65032122375806 0.75000000000000 0.39997889214181 1.008 > 61 69 H 0.15032122375806 0.25000000000000 0.73331222547515 1.008 > 61 70 H 0.65032122375806 0.25000000000000 0.73331222547515 1.008 > 61 71 H 0.15032122375806 0.75000000000000 0.73331222547515 1.008 > 61 72 H 0.65032122375806 0.75000000000000 0.73331222547515 1.008 > 61 73 H 0.40032122375806 0.00000000000000 0.26668777452485 1.008 > 73 74 H 0.90032122375806 0.00000000000000 0.26668777452485 1.008 > 73 75 H 0.40032122375806 0.50000000000000 0.26668777452485 1.008 > 73 76 H 0.90032122375806 0.50000000000000 0.26668777452485 1.008 > 73 77 H 0.40032122375806 0.00000000000000 0.60002110785819 1.008 > 73 78 H 0.90032122375806 0.00000000000000 0.60002110785819 1.008 > 73 79 H 0.40032122375806 0.50000000000000 0.60002110785819 1.008 > 73 80 H 0.90032122375806 0.50000000000000 0.60002110785819 1.008 > 73 81 H 0.40032122375806 0.00000000000000 0.93335444119152 1.008 > 73 82 H 0.90032122375806 0.00000000000000 0.93335444119152 1.008 > 73 83 H 0.40032122375806 0.50000000000000 0.93335444119152 1.008 > 73 84 H 0.90032122375806 0.50000000000000 0.93335444119152 1.008 > 73 85 H 0.25000000000000 0.34967877624194 0.26668777452485 1.008 > 85 86 H 0.75000000000000 0.34967877624194 0.26668777452485 1.008 > 85 87 H 0.25000000000000 0.84967877624194 0.26668777452485 1.008 > 85 88 H 0.75000000000000 0.84967877624194 0.26668777452485 1.008 > 85 89 H 0.25000000000000 0.34967877624194 0.60002110785819 1.008 > 85 90 H 0.75000000000000 0.34967877624194 0.60002110785819 1.008 > 85 91 H 0.25000000000000 0.84967877624194 0.60002110785819 1.008 > 85 92 H 0.75000000000000 0.84967877624194 0.60002110785819 1.008 > 85 93 H 0.25000000000000 0.34967877624194 0.93335444119152 1.008 > 85 94 H 0.75000000000000 0.34967877624194 0.93335444119152 1.008 > 85 95 H 0.25000000000000 0.84967877624194 0.93335444119152 1.008 > 85 96 H 0.75000000000000 0.84967877624194 0.93335444119152 1.008 > 85 97 P 0.25000000000000 0.25000000000000 0.00000000000000 30.974 > 97 98 P 0.75000000000000 0.25000000000000 0.00000000000000 30.974 > 97 99 P 0.25000000000000 0.75000000000000 0.00000000000000 30.974 > 97 100 P 0.75000000000000 0.75000000000000 0.00000000000000 30.974 > 97 101 P 0.25000000000000 0.25000000000000 0.33333333333333 30.974 > 97 102 P 0.75000000000000 0.25000000000000 0.33333333333333 30.974 > 97 103 P 0.25000000000000 0.75000000000000 0.33333333333333 30.974 > 97 104 P 0.75000000000000 0.75000000000000 0.33333333333333 30.974 > 97 105 P 0.25000000000000 0.25000000000000 0.66666666666667 30.974 > 97 106 P 0.75000000000000 0.25000000000000 0.66666666666667 30.974 > 97 107 P 0.25000000000000 0.75000000000000 0.66666666666667 30.974 > 97 108 P 0.75000000000000 0.75000000000000 0.66666666666667 30.974 > 97 109 P 0.00000000000000 0.00000000000000 0.00000000000000 30.974 > 109 110 P 0.50000000000000 0.00000000000000 0.00000000000000 30.974 > 109 111 P 0.00000000000000 0.50000000000000 0.00000000000000 30.974 > 109 112 P 0.50000000000000 0.50000000000000 0.00000000000000 30.974 > 109 113 P 0.00000000000000 0.00000000000000 0.33333333333333 30.974 > 109 114 P 0.50000000000000 0.00000000000000 0.33333333333333 30.974 > 109 115 P 0.00000000000000 0.50000000000000 0.33333333333333 30.974 > 109 116 P 0.50000000000000 0.50000000000000 0.33333333333333 30.974 > 109 117 P 0.00000000000000 0.00000000000000 0.66666666666667 30.974 > 109 118 P 0.50000000000000 0.00000000000000 0.66666666666667 30.974 > 109 119 P 0.00000000000000 0.50000000000000 0.66666666666667 30.974 > 109 120 P 0.50000000000000 0.50000000000000 0.66666666666667 30.974 > 109 121 Br 0.25000000000000 0.00000000000000 0.13135621443807 79.904 > 121 122 Br 0.75000000000000 0.00000000000000 0.13135621443807 79.904 > 121 123 Br 0.25000000000000 0.50000000000000 0.13135621443807 79.904 > 121 124 Br 0.75000000000000 0.50000000000000 0.13135621443807 79.904 > 121 125 Br 0.25000000000000 0.00000000000000 0.46468954777141 79.904 > 121 126 Br 0.75000000000000 0.00000000000000 0.46468954777141 79.904 > 121 127 Br 0.25000000000000 0.50000000000000 0.46468954777141 79.904 > 121 128 Br 0.75000000000000 0.50000000000000 0.46468954777141 79.904 > 121 129 Br 0.25000000000000 0.00000000000000 0.79802288110474 79.904 > 121 130 Br 0.75000000000000 0.00000000000000 0.79802288110474 79.904 > 121 131 Br 0.25000000000000 0.50000000000000 0.79802288110474 79.904 > 121 132 Br 0.75000000000000 0.50000000000000 0.79802288110474 79.904 > 121 133 Br 0.00000000000000 0.25000000000000 0.20197711889526 79.904 > 133 134 Br 0.50000000000000 0.25000000000000 0.20197711889526 79.904 > 133 135 Br 0.00000000000000 0.75000000000000 0.20197711889526 79.904 > 133 136 Br 0.50000000000000 0.75000000000000 0.20197711889526 79.904 > 133 137 Br 0.00000000000000 0.25000000000000 0.53531045222859 79.904 > 133 138 Br 0.50000000000000 0.25000000000000 0.53531045222859 79.904 > 133 139 Br 0.00000000000000 0.75000000000000 0.53531045222859 79.904 > 133 140 Br 0.50000000000000 0.75000000000000 0.53531045222859 79.904 > 133 141 Br 0.00000000000000 0.25000000000000 0.86864378556193 79.904 > 133 142 Br 0.50000000000000 0.25000000000000 0.86864378556193 79.904 > 133 143 Br 0.00000000000000 0.75000000000000 0.86864378556193 79.904 > 133 144 Br 0.50000000000000 0.75000000000000 0.86864378556193 79.904 > 133----------------------------------------------------------------------------NAC parameters were read from "phono3py_mlp_eval_fc3_disp.yaml.xz".--------------------------- Dielectric constant ---------------------------- 4.4881639 0.0000000 0.0000000 0.0000000 4.4881639 0.0000000 0.0000000 0.0000000 4.6853364-------------------------- Born effective charges -------------------------- 1 H 0.3994779 0.0000000 -0.5513553 0.0000000 -0.1992542 0.0000000 -0.4957403 0.0000000 0.3002675 2 H -0.1992542 0.0000000 0.0000000 0.0000000 0.3994779 0.5513553 0.0000000 0.4957403 0.3002675 3 H 0.3994779 0.0000000 0.5513553 0.0000000 -0.1992542 0.0000000 0.4957403 0.0000000 0.3002675 4 H -0.1992542 0.0000000 0.0000000 0.0000000 0.3994779 0.5513553 0.0000000 0.4957403 0.3002675 5 H -0.1992542 0.0000000 0.0000000 0.0000000 0.3994779 -0.5513553 0.0000000 -0.4957403 0.3002675 6 H 0.3994779 0.0000000 -0.5513553 0.0000000 -0.1992542 0.0000000 -0.4957403 0.0000000 0.3002675 7 H 0.3994779 0.0000000 0.5513553 0.0000000 -0.1992542 0.0000000 0.4957403 0.0000000 0.3002675 8 H -0.1992542 0.0000000 0.0000000 0.0000000 0.3994779 -0.5513553 0.0000000 -0.4957403 0.3002675 9 P 1.2285938 0.0000000 0.0000000 0.0000000 1.2285938 0.0000000 0.0000000 0.0000000 0.6199085 10 P 1.2285938 0.0000000 0.0000000 0.0000000 1.2285938 0.0000000 0.0000000 0.0000000 0.6199085 11 Br -1.6290411 0.0000000 0.0000000 0.0000000 -1.6290411 0.0000000 0.0000000 0.0000000 -1.8209786 12 Br -1.6290411 0.0000000 0.0000000 0.0000000 -1.6290411 0.0000000 0.0000000 0.0000000 -1.8209786----------------------------------------------------------------------------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[ 97, x, x ] using numpy.linalg.pinv.Displacements (in Angstrom): [ 0.0100 0.0000 0.0000] [-0.0100 0.0000 0.0000] [ 0.0000 0.0000 0.0100] [ 0.0000 0.0000 -0.0100]Computing fc3[ 121, x, x ] using numpy.linalg.pinv.Displacements (in Angstrom): [ 0.0100 0.0000 0.0000] [-0.0100 0.0000 0.0000] [ 0.0000 0.0000 0.0100] [ 0.0000 0.0000 -0.0100]Expanding fc3.Symmetrizing fc3 by traditional approach (N=3).Symmetrizing fc2 by traditional approach (N=3).Max drift of fc3: -0.00000000 (zzz) -0.00000000 (zzz) -0.00000000 (zzz)fc3 was written into "fc3.hdf5".Max drift of fc2: 0.00000000 (xz) 0.00000000 (xz) 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 06:29:13]------------------------- _ ___ _ __ __| | / _ \ '_ \ / _` | | __/ | | | (_| | \___|_| |_|\__,_|---------------------------------- calculate LTC ----------------------------------- _ _____ _ __ | |__ ___ _ __ ___|___ / _ __ _ _ | '_ \| '_ \ / _ \| '_ \ / _ \ |_ \| '_ \| | | | | |_) | | | | (_) | | | | (_) |__) | |_) | |_| | | .__/|_| |_|\___/|_| |_|\___/____/| .__/ \__, | |_| |_| |___/ 3.23.0-------------------------[time 2026-01-08 06:29:13]-------------------------Compiled with OpenMP support (max 32 threads).Running in phono3py.load mode.Python version 3.14.2Spglib version 2.6.1----------------------------- General settings -----------------------------Run mode: conductivity-RTAHDF5 data compression filter: gzipCrystal structure was read from "phono3py.yaml".Supercell (dim): [2 2 3]Primitive matrix: [1. 0. 0.] [0. 1. 0.] [0. 0. 1.]Spacegroup: P4/nmm (129)------------------------------ primitive cell ------------------------------Lattice vectors: a 5.786082470000000 0.000000000000000 0.000000000000000 b 0.000000000000000 5.786082470000000 0.000000000000000 c 0.000000000000000 0.000000000000000 4.215358589999999Atomic positions (fractional): 1 H 0.19935755248389 0.00000000000000 0.80006332357456 1.008 2 H 0.50000000000000 0.30064244751611 0.80006332357456 1.008 3 H 0.69935755248389 0.50000000000000 0.19993667642544 1.008 4 H 0.00000000000000 0.19935755248389 0.19993667642544 1.008 5 H 0.00000000000000 0.80064244751611 0.19993667642544 1.008 6 H 0.30064244751611 0.50000000000000 0.19993667642544 1.008 7 H 0.80064244751611 0.00000000000000 0.80006332357456 1.008 8 H 0.50000000000000 0.69935755248389 0.80006332357456 1.008 9 P 0.50000000000000 0.50000000000000 0.00000000000000 30.974 10 P 0.00000000000000 0.00000000000000 0.00000000000000 30.974 11 Br 0.50000000000000 0.00000000000000 0.39406864331421 79.904 12 Br 0.00000000000000 0.50000000000000 0.60593135668578 79.904-------------------------------- supercell ---------------------------------Lattice vectors: a 11.572164940000000 0.000000000000000 0.000000000000000 b 0.000000000000000 11.572164940000000 0.000000000000000 c 0.000000000000000 0.000000000000000 12.646075769999998Atomic positions (fractional): 1 H 0.09967877624194 0.00000000000000 0.26668777452485 1.008 > 1 2 H 0.59967877624194 0.00000000000000 0.26668777452485 1.008 > 1 3 H 0.09967877624194 0.50000000000000 0.26668777452485 1.008 > 1 4 H 0.59967877624194 0.50000000000000 0.26668777452485 1.008 > 1 5 H 0.09967877624194 0.00000000000000 0.60002110785819 1.008 > 1 6 H 0.59967877624194 0.00000000000000 0.60002110785819 1.008 > 1 7 H 0.09967877624194 0.50000000000000 0.60002110785819 1.008 > 1 8 H 0.59967877624194 0.50000000000000 0.60002110785819 1.008 > 1 9 H 0.09967877624194 0.00000000000000 0.93335444119152 1.008 > 1 10 H 0.59967877624194 0.00000000000000 0.93335444119152 1.008 > 1 11 H 0.09967877624194 0.50000000000000 0.93335444119152 1.008 > 1 12 H 0.59967877624194 0.50000000000000 0.93335444119152 1.008 > 1 13 H 0.25000000000000 0.15032122375806 0.26668777452485 1.008 > 13 14 H 0.75000000000000 0.15032122375806 0.26668777452485 1.008 > 13 15 H 0.25000000000000 0.65032122375806 0.26668777452485 1.008 > 13 16 H 0.75000000000000 0.65032122375806 0.26668777452485 1.008 > 13 17 H 0.25000000000000 0.15032122375806 0.60002110785819 1.008 > 13 18 H 0.75000000000000 0.15032122375806 0.60002110785819 1.008 > 13 19 H 0.25000000000000 0.65032122375806 0.60002110785819 1.008 > 13 20 H 0.75000000000000 0.65032122375806 0.60002110785819 1.008 > 13 21 H 0.25000000000000 0.15032122375806 0.93335444119152 1.008 > 13 22 H 0.75000000000000 0.15032122375806 0.93335444119152 1.008 > 13 23 H 0.25000000000000 0.65032122375806 0.93335444119152 1.008 > 13 24 H 0.75000000000000 0.65032122375806 0.93335444119152 1.008 > 13 25 H 0.34967877624194 0.25000000000000 0.06664555880848 1.008 > 25 26 H 0.84967877624194 0.25000000000000 0.06664555880848 1.008 > 25 27 H 0.34967877624194 0.75000000000000 0.06664555880848 1.008 > 25 28 H 0.84967877624194 0.75000000000000 0.06664555880848 1.008 > 25 29 H 0.34967877624194 0.25000000000000 0.39997889214181 1.008 > 25 30 H 0.84967877624194 0.25000000000000 0.39997889214181 1.008 > 25 31 H 0.34967877624194 0.75000000000000 0.39997889214181 1.008 > 25 32 H 0.84967877624194 0.75000000000000 0.39997889214181 1.008 > 25 33 H 0.34967877624194 0.25000000000000 0.73331222547515 1.008 > 25 34 H 0.84967877624194 0.25000000000000 0.73331222547515 1.008 > 25 35 H 0.34967877624194 0.75000000000000 0.73331222547515 1.008 > 25 36 H 0.84967877624194 0.75000000000000 0.73331222547515 1.008 > 25 37 H 0.00000000000000 0.09967877624194 0.06664555880848 1.008 > 37 38 H 0.50000000000000 0.09967877624194 0.06664555880848 1.008 > 37 39 H 0.00000000000000 0.59967877624194 0.06664555880848 1.008 > 37 40 H 0.50000000000000 0.59967877624194 0.06664555880848 1.008 > 37 41 H 0.00000000000000 0.09967877624194 0.39997889214181 1.008 > 37 42 H 0.50000000000000 0.09967877624194 0.39997889214181 1.008 > 37 43 H 0.00000000000000 0.59967877624194 0.39997889214181 1.008 > 37 44 H 0.50000000000000 0.59967877624194 0.39997889214181 1.008 > 37 45 H 0.00000000000000 0.09967877624194 0.73331222547515 1.008 > 37 46 H 0.50000000000000 0.09967877624194 0.73331222547515 1.008 > 37 47 H 0.00000000000000 0.59967877624194 0.73331222547515 1.008 > 37 48 H 0.50000000000000 0.59967877624194 0.73331222547515 1.008 > 37 49 H 0.00000000000000 0.40032122375806 0.06664555880848 1.008 > 49 50 H 0.50000000000000 0.40032122375806 0.06664555880848 1.008 > 49 51 H 0.00000000000000 0.90032122375806 0.06664555880848 1.008 > 49 52 H 0.50000000000000 0.90032122375806 0.06664555880848 1.008 > 49 53 H 0.00000000000000 0.40032122375806 0.39997889214181 1.008 > 49 54 H 0.50000000000000 0.40032122375806 0.39997889214181 1.008 > 49 55 H 0.00000000000000 0.90032122375806 0.39997889214181 1.008 > 49 56 H 0.50000000000000 0.90032122375806 0.39997889214181 1.008 > 49 57 H 0.00000000000000 0.40032122375806 0.73331222547515 1.008 > 49 58 H 0.50000000000000 0.40032122375806 0.73331222547515 1.008 > 49 59 H 0.00000000000000 0.90032122375806 0.73331222547515 1.008 > 49 60 H 0.50000000000000 0.90032122375806 0.73331222547515 1.008 > 49 61 H 0.15032122375806 0.25000000000000 0.06664555880848 1.008 > 61 62 H 0.65032122375806 0.25000000000000 0.06664555880848 1.008 > 61 63 H 0.15032122375806 0.75000000000000 0.06664555880848 1.008 > 61 64 H 0.65032122375806 0.75000000000000 0.06664555880848 1.008 > 61 65 H 0.15032122375806 0.25000000000000 0.39997889214181 1.008 > 61 66 H 0.65032122375806 0.25000000000000 0.39997889214181 1.008 > 61 67 H 0.15032122375806 0.75000000000000 0.39997889214181 1.008 > 61 68 H 0.65032122375806 0.75000000000000 0.39997889214181 1.008 > 61 69 H 0.15032122375806 0.25000000000000 0.73331222547515 1.008 > 61 70 H 0.65032122375806 0.25000000000000 0.73331222547515 1.008 > 61 71 H 0.15032122375806 0.75000000000000 0.73331222547515 1.008 > 61 72 H 0.65032122375806 0.75000000000000 0.73331222547515 1.008 > 61 73 H 0.40032122375806 0.00000000000000 0.26668777452485 1.008 > 73 74 H 0.90032122375806 0.00000000000000 0.26668777452485 1.008 > 73 75 H 0.40032122375806 0.50000000000000 0.26668777452485 1.008 > 73 76 H 0.90032122375806 0.50000000000000 0.26668777452485 1.008 > 73 77 H 0.40032122375806 0.00000000000000 0.60002110785819 1.008 > 73 78 H 0.90032122375806 0.00000000000000 0.60002110785819 1.008 > 73 79 H 0.40032122375806 0.50000000000000 0.60002110785819 1.008 > 73 80 H 0.90032122375806 0.50000000000000 0.60002110785819 1.008 > 73 81 H 0.40032122375806 0.00000000000000 0.93335444119152 1.008 > 73 82 H 0.90032122375806 0.00000000000000 0.93335444119152 1.008 > 73 83 H 0.40032122375806 0.50000000000000 0.93335444119152 1.008 > 73 84 H 0.90032122375806 0.50000000000000 0.93335444119152 1.008 > 73 85 H 0.25000000000000 0.34967877624194 0.26668777452485 1.008 > 85 86 H 0.75000000000000 0.34967877624194 0.26668777452485 1.008 > 85 87 H 0.25000000000000 0.84967877624194 0.26668777452485 1.008 > 85 88 H 0.75000000000000 0.84967877624194 0.26668777452485 1.008 > 85 89 H 0.25000000000000 0.34967877624194 0.60002110785819 1.008 > 85 90 H 0.75000000000000 0.34967877624194 0.60002110785819 1.008 > 85 91 H 0.25000000000000 0.84967877624194 0.60002110785819 1.008 > 85 92 H 0.75000000000000 0.84967877624194 0.60002110785819 1.008 > 85 93 H 0.25000000000000 0.34967877624194 0.93335444119152 1.008 > 85 94 H 0.75000000000000 0.34967877624194 0.93335444119152 1.008 > 85 95 H 0.25000000000000 0.84967877624194 0.93335444119152 1.008 > 85 96 H 0.75000000000000 0.84967877624194 0.93335444119152 1.008 > 85 97 P 0.25000000000000 0.25000000000000 0.00000000000000 30.974 > 97 98 P 0.75000000000000 0.25000000000000 0.00000000000000 30.974 > 97 99 P 0.25000000000000 0.75000000000000 0.00000000000000 30.974 > 97 100 P 0.75000000000000 0.75000000000000 0.00000000000000 30.974 > 97 101 P 0.25000000000000 0.25000000000000 0.33333333333333 30.974 > 97 102 P 0.75000000000000 0.25000000000000 0.33333333333333 30.974 > 97 103 P 0.25000000000000 0.75000000000000 0.33333333333333 30.974 > 97 104 P 0.75000000000000 0.75000000000000 0.33333333333333 30.974 > 97 105 P 0.25000000000000 0.25000000000000 0.66666666666667 30.974 > 97 106 P 0.75000000000000 0.25000000000000 0.66666666666667 30.974 > 97 107 P 0.25000000000000 0.75000000000000 0.66666666666667 30.974 > 97 108 P 0.75000000000000 0.75000000000000 0.66666666666667 30.974 > 97 109 P 0.00000000000000 0.00000000000000 0.00000000000000 30.974 > 109 110 P 0.50000000000000 0.00000000000000 0.00000000000000 30.974 > 109 111 P 0.00000000000000 0.50000000000000 0.00000000000000 30.974 > 109 112 P 0.50000000000000 0.50000000000000 0.00000000000000 30.974 > 109 113 P 0.00000000000000 0.00000000000000 0.33333333333333 30.974 > 109 114 P 0.50000000000000 0.00000000000000 0.33333333333333 30.974 > 109 115 P 0.00000000000000 0.50000000000000 0.33333333333333 30.974 > 109 116 P 0.50000000000000 0.50000000000000 0.33333333333333 30.974 > 109 117 P 0.00000000000000 0.00000000000000 0.66666666666667 30.974 > 109 118 P 0.50000000000000 0.00000000000000 0.66666666666667 30.974 > 109 119 P 0.00000000000000 0.50000000000000 0.66666666666667 30.974 > 109 120 P 0.50000000000000 0.50000000000000 0.66666666666667 30.974 > 109 121 Br 0.25000000000000 0.00000000000000 0.13135621443807 79.904 > 121 122 Br 0.75000000000000 0.00000000000000 0.13135621443807 79.904 > 121 123 Br 0.25000000000000 0.50000000000000 0.13135621443807 79.904 > 121 124 Br 0.75000000000000 0.50000000000000 0.13135621443807 79.904 > 121 125 Br 0.25000000000000 0.00000000000000 0.46468954777141 79.904 > 121 126 Br 0.75000000000000 0.00000000000000 0.46468954777141 79.904 > 121 127 Br 0.25000000000000 0.50000000000000 0.46468954777141 79.904 > 121 128 Br 0.75000000000000 0.50000000000000 0.46468954777141 79.904 > 121 129 Br 0.25000000000000 0.00000000000000 0.79802288110474 79.904 > 121 130 Br 0.75000000000000 0.00000000000000 0.79802288110474 79.904 > 121 131 Br 0.25000000000000 0.50000000000000 0.79802288110474 79.904 > 121 132 Br 0.75000000000000 0.50000000000000 0.79802288110474 79.904 > 121 133 Br 0.00000000000000 0.25000000000000 0.20197711889526 79.904 > 133 134 Br 0.50000000000000 0.25000000000000 0.20197711889526 79.904 > 133 135 Br 0.00000000000000 0.75000000000000 0.20197711889526 79.904 > 133 136 Br 0.50000000000000 0.75000000000000 0.20197711889526 79.904 > 133 137 Br 0.00000000000000 0.25000000000000 0.53531045222859 79.904 > 133 138 Br 0.50000000000000 0.25000000000000 0.53531045222859 79.904 > 133 139 Br 0.00000000000000 0.75000000000000 0.53531045222859 79.904 > 133 140 Br 0.50000000000000 0.75000000000000 0.53531045222859 79.904 > 133 141 Br 0.00000000000000 0.25000000000000 0.86864378556193 79.904 > 133 142 Br 0.50000000000000 0.25000000000000 0.86864378556193 79.904 > 133 143 Br 0.00000000000000 0.75000000000000 0.86864378556193 79.904 > 133 144 Br 0.50000000000000 0.75000000000000 0.86864378556193 79.904 > 133----------------------------------------------------------------------------NAC parameters were read from "phono3py.yaml".--------------------------- Dielectric constant ---------------------------- 4.4881639 0.0000000 0.0000000 0.0000000 4.4881639 0.0000000 0.0000000 0.0000000 4.6853364-------------------------- Born effective charges -------------------------- 1 H 0.3994779 0.0000000 -0.5513553 0.0000000 -0.1992542 0.0000000 -0.4957403 0.0000000 0.3002675 2 H -0.1992542 0.0000000 0.0000000 0.0000000 0.3994779 0.5513553 0.0000000 0.4957403 0.3002675 3 H 0.3994779 0.0000000 0.5513553 0.0000000 -0.1992542 0.0000000 0.4957403 0.0000000 0.3002675 4 H -0.1992542 0.0000000 0.0000000 0.0000000 0.3994779 0.5513553 0.0000000 0.4957403 0.3002675 5 H -0.1992542 0.0000000 0.0000000 0.0000000 0.3994779 -0.5513553 0.0000000 -0.4957403 0.3002675 6 H 0.3994779 0.0000000 -0.5513553 0.0000000 -0.1992542 0.0000000 -0.4957403 0.0000000 0.3002675 7 H 0.3994779 0.0000000 0.5513553 0.0000000 -0.1992542 0.0000000 0.4957403 0.0000000 0.3002675 8 H -0.1992542 0.0000000 0.0000000 0.0000000 0.3994779 -0.5513553 0.0000000 -0.4957403 0.3002675 9 P 1.2285938 0.0000000 0.0000000 0.0000000 1.2285938 0.0000000 0.0000000 0.0000000 0.6199085 10 P 1.2285938 0.0000000 0.0000000 0.0000000 1.2285938 0.0000000 0.0000000 0.0000000 0.6199085 11 Br -1.6290411 0.0000000 0.0000000 0.0000000 -1.6290411 0.0000000 0.0000000 0.0000000 -1.8209786 12 Br -1.6290411 0.0000000 0.0000000 0.0000000 -1.6290411 0.0000000 0.0000000 0.0000000 -1.8209786----------------------------------------------------------------------------fc3 was read from "fc3.hdf5".fc2 was read from "fc2.hdf5".----------------------------- Force constants ------------------------------Max drift of fc3: -0.00000000 (zzz) -0.00000000 (zzz) -0.00000000 (zzz)Max drift of fc2: 0.00000000 (xx) 0.00000000 (xx) --------------------------- Calculation settings ---------------------------Non-analytical term correction (NAC): TrueNAC unit conversion factor: 14.39965BZ integration: Tetrahedron-methodTemperature: 0.0 10.0 20.0 30.0 40.0 ... 1000.0Cutoff frequency: 0.01Frequency conversion factor to THz: 15.63330Length for sampling mesh generation: 50.00Generating grid system ... [ 9 9 12 ]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: 0.80, Number of G-points: 307, Lambda: 0.18Running harmonic phonon calculations...-------------------- Lattice thermal conductivity (RTA) --------------------======================= Grid point 0 (1/105) =======================q-point: ( 0.00 0.00 0.00)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 0.00e+00 0.00e+00 1.56e-04 1.56e-04 Number of triplets: 105Calculating 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 1.817 ( 0.000 0.000 0.000) 0.000 1.817 ( -0.000 -0.000 0.000) 0.000 2.645 ( -0.000 0.000 0.000) 0.000 3.387 ( -0.000 0.000 0.000) 0.000 3.387 ( 0.000 0.000 0.000) 0.000 3.453 ( 0.000 0.000 0.000) 0.000 3.864 ( 0.000 0.000 0.000) 0.000 3.864 ( 0.000 0.000 0.000) 0.000 4.412 ( -0.000 0.000 -0.000) 0.000 11.645 ( 0.000 0.000 0.000) 0.000 12.080 ( -0.000 0.000 0.000) 0.000 12.080 ( -0.000 0.000 0.000) 0.000 12.498 ( 0.000 -0.000 -0.000) 0.000 12.498 ( -0.000 -0.000 0.000) 0.000 12.927 ( 0.000 0.000 0.000) 0.000 25.767 ( -0.000 0.000 0.000) 0.000 25.767 ( 0.000 0.000 0.000) 0.000 25.958 ( -0.000 0.000 0.000) 0.000 25.958 ( -0.000 0.000 -0.000) 0.000 26.468 ( 0.000 0.000 0.000) 0.000 27.474 ( -0.000 0.000 0.000) 0.000 30.474 ( 0.000 -0.000 0.000) 0.000 31.069 ( 0.000 0.000 -0.000) 0.000 31.361 ( 0.000 0.000 -0.000) 0.000 31.581 ( 0.000 0.000 0.000) 0.000 66.278 ( -0.000 0.000 0.000) 0.000 66.844 ( 0.000 0.000 -0.000) 0.000 67.987 ( -0.000 0.000 0.000) 0.000 68.099 ( -0.000 0.000 0.000) 0.000 68.099 ( -0.000 0.000 0.000) 0.000 68.197 ( -0.000 0.000 -0.000) 0.000 68.197 ( -0.000 0.000 0.000) 0.000 69.568 ( -0.000 0.000 0.000) 0.000======================= Grid point 1 (2/105) =======================q-point: ( 0.11 0.00 0.00)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 0.00e+00 0.00e+00 1.56e-04 1.56e-04 Number of triplets: 175Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 0.335 ( 17.173 0.000 0.000) 17.173 0.505 ( 26.072 0.000 0.000) 26.072 0.760 ( 38.603 0.000 0.000) 38.603 1.791 ( -2.638 0.000 0.000) 2.638 1.962 ( 14.068 0.000 0.000) 14.068 2.639 ( -0.773 0.000 0.000) 0.773 3.400 ( 1.384 0.000 0.000) 1.384 3.466 ( 1.445 0.000 0.000) 1.445 3.849 ( -1.499 0.000 0.000) 1.499 3.856 ( -0.754 0.000 0.000) 0.754 4.415 ( 0.149 0.000 0.000) 0.149 5.389 ( -5.592 0.000 0.000) 5.592 11.649 ( 0.507 0.000 0.000) 0.507 12.061 ( -1.956 0.000 0.000) 1.956 12.106 ( 2.673 0.000 0.000) 2.673 12.507 ( 0.980 0.000 0.000) 0.980 12.599 ( -0.505 0.000 0.000) 0.505 12.908 ( -1.943 0.000 0.000) 1.943 25.769 ( 0.269 0.000 0.000) 0.269 25.813 ( 4.681 0.000 0.000) 4.681 25.949 ( -0.878 0.000 0.000) 0.878 26.399 ( -4.456 0.000 0.000) 4.456 26.664 ( 6.056 0.000 0.000) 6.056 27.434 ( -4.058 0.000 0.000) 4.058 30.503 ( 2.948 0.000 0.000) 2.948 31.075 ( 0.678 0.000 0.000) 0.678 31.336 ( -2.615 0.000 0.000) 2.615 31.557 ( -2.439 0.000 0.000) 2.439 66.308 ( 3.038 0.000 0.000) 3.038 66.847 ( 0.174 0.000 0.000) 0.174 67.981 ( -0.524 0.000 0.000) 0.524 68.102 ( 0.333 0.000 0.000) 0.333 68.188 ( -1.000 0.000 0.000) 1.000 68.194 ( -0.281 0.000 0.000) 0.281 68.825 ( 1.534 0.000 0.000) 1.534 69.535 ( -3.350 0.000 0.000) 3.350======================= Grid point 2 (3/105) =======================q-point: ( 0.22 0.00 0.00)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 0.00e+00 0.00e+00 1.56e-04 1.56e-04 Number of triplets: 175Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 0.655 ( 16.044 0.000 0.000) 16.044 0.996 ( 24.865 0.000 0.000) 24.865 1.461 ( 33.786 0.000 0.000) 33.786 1.716 ( -5.225 0.000 0.000) 5.225 2.297 ( 19.133 0.000 0.000) 19.133 2.604 ( -3.087 0.000 0.000) 3.087 3.439 ( 2.667 0.000 0.000) 2.667 3.513 ( 3.572 0.000 0.000) 3.572 3.807 ( -2.833 0.000 0.000) 2.833 3.841 ( -0.637 0.000 0.000) 0.637 4.411 ( -0.587 0.000 0.000) 0.587 5.231 ( -10.661 0.000 0.000) 10.661 11.666 ( 1.322 0.000 0.000) 1.322 12.007 ( -3.556 0.000 0.000) 3.556 12.178 ( 4.683 0.000 0.000) 4.683 12.535 ( 1.884 0.000 0.000) 1.884 12.581 ( -1.368 0.000 0.000) 1.368 12.856 ( -3.347 0.000 0.000) 3.347 25.778 ( 0.637 0.000 0.000) 0.637 25.925 ( -1.562 0.000 0.000) 1.562 25.936 ( 7.741 0.000 0.000) 7.741 26.331 ( -2.449 0.000 0.000) 2.449 26.775 ( 5.193 0.000 0.000) 5.193 27.325 ( -7.061 0.000 0.000) 7.061 30.585 ( 5.453 0.000 0.000) 5.453 31.097 ( 1.609 0.000 0.000) 1.609 31.262 ( -4.950 0.000 0.000) 4.950 31.491 ( -4.323 0.000 0.000) 4.323 66.390 ( 5.416 0.000 0.000) 5.416 66.845 ( -0.588 0.000 0.000) 0.588 67.972 ( -0.250 0.000 0.000) 0.250 68.111 ( 0.615 0.000 0.000) 0.615 68.159 ( -1.956 0.000 0.000) 1.956 68.187 ( -0.535 0.000 0.000) 0.535 68.870 ( 3.084 0.000 0.000) 3.084 69.444 ( -5.903 0.000 0.000) 5.903======================= Grid point 3 (4/105) =======================q-point: ( 0.33 0.00 0.00)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 0.00e+00 0.00e+00 1.56e-04 1.56e-04 Number of triplets: 175Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 0.948 ( 14.365 0.000 0.000) 14.365 1.452 ( 22.358 0.000 0.000) 22.358 1.591 ( -7.721 0.000 0.000) 7.721 2.013 ( 21.147 0.000 0.000) 21.147 2.532 ( -2.716 0.000 0.000) 2.716 2.626 ( 13.350 0.000 0.000) 13.350 3.501 ( 3.701 0.000 0.000) 3.701 3.603 ( 5.676 0.000 0.000) 5.676 3.742 ( -3.837 0.000 0.000) 3.837 3.835 ( -0.114 0.000 0.000) 0.114 4.403 ( 0.449 0.000 0.000) 0.449 4.988 ( -14.306 0.000 0.000) 14.306 11.702 ( 2.482 0.000 0.000) 2.482 11.928 ( -4.464 0.000 0.000) 4.464 12.279 ( 5.591 0.000 0.000) 5.591 12.543 ( -2.682 0.000 0.000) 2.682 12.579 ( 2.693 0.000 0.000) 2.693 12.785 ( -3.964 0.000 0.000) 3.964 25.794 ( 1.111 0.000 0.000) 1.111 25.891 ( -1.917 0.000 0.000) 1.917 26.092 ( 7.972 0.000 0.000) 7.972 26.303 ( -0.731 0.000 0.000) 0.731 26.860 ( 3.810 0.000 0.000) 3.810 27.176 ( -8.018 0.000 0.000) 8.018 30.707 ( 7.187 0.000 0.000) 7.187 31.139 ( 2.843 0.000 0.000) 2.843 31.149 ( -6.751 0.000 0.000) 6.751 31.397 ( -5.249 0.000 0.000) 5.249 66.508 ( 6.625 0.000 0.000) 6.625 66.816 ( -2.521 0.000 0.000) 2.521 67.977 ( 0.927 0.000 0.000) 0.927 68.114 ( -2.693 0.000 0.000) 2.693 68.125 ( 0.809 0.000 0.000) 0.809 68.174 ( -0.738 0.000 0.000) 0.738 68.944 ( 4.666 0.000 0.000) 4.666 69.316 ( -7.176 0.000 0.000) 7.176======================= Grid point 4 (5/105) =======================q-point: ( 0.44 0.00 0.00)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 0.00e+00 0.00e+00 1.56e-04 1.56e-04 Number of triplets: 175Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 1.204 ( 12.337 0.000 0.000) 12.337 1.420 ( -10.100 0.000 0.000) 10.100 1.843 ( 18.072 0.000 0.000) 18.072 2.118 ( -8.770 0.000 0.000) 8.770 2.629 ( 10.720 0.000 0.000) 10.720 2.756 ( -0.470 0.000 0.000) 0.470 3.579 ( 4.308 0.000 0.000) 4.308 3.663 ( -4.360 0.000 0.000) 4.360 3.720 ( 6.106 0.000 0.000) 6.106 3.813 ( -2.922 0.000 0.000) 2.922 4.475 ( 8.081 0.000 0.000) 8.081 4.703 ( -14.506 0.000 0.000) 14.506 11.762 ( 3.689 0.000 0.000) 3.689 11.841 ( -4.477 0.000 0.000) 4.477 12.385 ( 5.322 0.000 0.000) 5.322 12.477 ( -4.175 0.000 0.000) 4.175 12.638 ( 3.395 0.000 0.000) 3.395 12.708 ( -3.892 0.000 0.000) 3.892 25.820 ( 1.587 0.000 0.000) 1.587 25.854 ( -1.904 0.000 0.000) 1.904 26.222 ( 5.201 0.000 0.000) 5.201 26.286 ( -1.626 0.000 0.000) 1.626 26.932 ( 4.131 0.000 0.000) 4.131 27.033 ( -6.503 0.000 0.000) 6.503 30.855 ( 7.981 0.000 0.000) 7.981 31.008 ( -7.811 0.000 0.000) 7.811 31.206 ( 4.156 0.000 0.000) 4.156 31.296 ( -5.112 0.000 0.000) 5.112 66.636 ( 6.403 0.000 0.000) 6.403 66.745 ( -4.832 0.000 0.000) 4.832 68.008 ( 2.246 0.000 0.000) 2.246 68.059 ( -2.887 0.000 0.000) 2.887 68.142 ( 0.892 0.000 0.000) 0.892 68.159 ( -0.864 0.000 0.000) 0.864 69.048 ( 6.142 0.000 0.000) 6.142 69.177 ( -7.140 0.000 0.000) 7.140======================= Grid point 10 (6/105) =======================q-point: ( 0.11 0.11 0.00)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 0.00e+00 0.00e+00 1.56e-04 1.56e-04 Number of triplets: 175Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 0.693 ( 17.576 17.576 0.000) 24.857 0.713 ( 18.375 18.375 0.000) 25.986 0.944 ( 23.886 23.886 0.000) 33.779 1.920 ( 4.775 4.775 0.000) 6.753 1.953 ( 6.686 6.686 0.000) 9.456 2.638 ( -0.320 -0.320 0.000) 0.452 3.182 ( -6.055 -6.055 0.000) 8.564 3.581 ( 2.455 2.455 0.000) 3.472 3.788 ( -3.928 -3.928 0.000) 5.555 3.887 ( 0.897 0.897 0.000) 1.269 4.428 ( 1.197 1.197 0.000) 1.693 5.414 ( -1.473 -1.473 0.000) 2.083 11.653 ( 0.452 0.452 0.000) 0.639 12.058 ( -1.059 -1.059 0.000) 1.498 12.115 ( 1.705 1.705 0.000) 2.412 12.482 ( -0.857 -0.857 0.000) 1.211 12.636 ( 1.668 1.668 0.000) 2.359 12.891 ( -1.737 -1.737 0.000) 2.456 25.758 ( -0.375 -0.375 0.000) 0.530 25.853 ( -4.115 -4.115 0.000) 5.820 25.875 ( 5.488 5.488 0.000) 7.761 26.569 ( 4.017 4.017 0.000) 5.681 26.595 ( 0.871 0.871 0.000) 1.232 27.395 ( -3.942 -3.942 0.000) 5.574 30.529 ( 2.639 2.639 0.000) 3.732 31.082 ( 0.732 0.732 0.000) 1.036 31.313 ( -2.484 -2.484 0.000) 3.513 31.536 ( -2.180 -2.180 0.000) 3.084 66.337 ( 3.001 3.001 0.000) 4.244 66.851 ( 0.328 0.328 0.000) 0.464 67.917 ( -2.080 -2.080 0.000) 2.941 68.174 ( 2.325 2.325 0.000) 3.288 68.183 ( -0.807 -0.807 0.000) 1.141 68.186 ( -0.523 -0.523 0.000) 0.740 68.824 ( 0.596 0.596 0.000) 0.843 69.502 ( -3.379 -3.379 0.000) 4.779======================= Grid point 11 (7/105) =======================q-point: ( 0.22 0.11 0.00)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 0.00e+00 0.00e+00 1.56e-04 1.56e-04 Number of triplets: 287Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 0.942 ( 11.844 23.067 0.000) 25.930 1.114 ( 21.982 11.551 0.000) 24.833 1.531 ( 31.539 7.957 0.000) 32.528 1.860 ( -4.914 13.776 0.000) 14.626 2.275 ( 19.140 -2.101 0.000) 19.255 2.613 ( -2.562 0.857 0.000) 2.701 3.175 ( 3.660 -14.944 0.000) 15.385 3.608 ( 1.175 2.191 0.000) 2.486 3.705 ( -4.603 -6.781 0.000) 8.196 3.888 ( -0.721 1.388 0.000) 1.564 4.454 ( 1.491 4.093 0.000) 4.356 5.308 ( -8.921 4.761 0.000) 10.112 11.669 ( 1.273 0.348 0.000) 1.320 12.013 ( -3.391 0.392 0.000) 3.414 12.176 ( 4.265 -0.074 0.000) 4.266 12.475 ( -0.123 -3.058 0.000) 3.061 12.656 ( 0.631 4.286 0.000) 4.332 12.845 ( -2.855 -1.036 0.000) 3.037 25.759 ( 0.409 -1.182 0.000) 1.251 25.811 ( -0.946 -7.143 0.000) 7.205 26.009 ( 8.163 6.656 0.000) 10.533 26.487 ( -3.964 11.158 0.000) 11.841 26.744 ( 6.559 -2.800 0.000) 7.132 27.289 ( -6.841 -3.607 0.000) 7.734 30.602 ( 4.912 1.788 0.000) 5.228 31.105 ( 1.675 0.852 0.000) 1.879 31.241 ( -4.895 -2.266 0.000) 5.394 31.477 ( -3.880 -1.476 0.000) 4.151 66.419 ( 5.342 2.890 0.000) 6.074 66.853 ( -0.318 0.766 0.000) 0.830 67.906 ( 0.478 -3.714 0.000) 3.745 68.153 ( -2.100 -0.652 0.000) 2.199 68.178 ( -0.448 -0.787 0.000) 0.905 68.186 ( -0.428 4.304 0.000) 4.325 68.855 ( 2.638 -1.041 0.000) 2.836 69.410 ( -5.919 -3.423 0.000) 6.837======================= Grid point 12 (8/105) =======================q-point: ( 0.33 0.11 0.00)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 0.00e+00 0.00e+00 1.56e-04 1.56e-04 Number of triplets: 287Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 1.170 ( 11.713 19.759 0.000) 22.970 1.522 ( 19.249 7.662 0.000) 20.718 1.751 ( -5.530 14.819 0.000) 15.818 2.059 ( 20.727 5.002 0.000) 21.322 2.550 ( -2.394 1.841 0.000) 3.020 2.609 ( 13.921 -1.727 0.000) 14.028 3.279 ( 6.426 -15.864 0.000) 17.116 3.612 ( -5.053 -9.646 0.000) 10.889 3.642 ( 2.620 0.261 0.000) 2.633 3.860 ( -2.268 0.063 0.000) 2.269 4.494 ( 3.269 8.155 0.000) 8.786 5.093 ( -13.020 8.182 0.000) 15.378 11.705 ( 2.501 0.320 0.000) 2.521 11.936 ( -4.489 0.695 0.000) 4.543 12.267 ( 5.049 -1.189 0.000) 5.187 12.467 ( -0.971 -4.227 0.000) 4.337 12.668 ( 0.755 5.307 0.000) 5.360 12.787 ( -3.098 0.302 0.000) 3.113 25.771 ( 0.773 -1.693 0.000) 1.861 25.802 ( -0.210 -6.331 0.000) 6.334 26.172 ( 8.337 7.403 0.000) 11.149 26.430 ( -2.193 10.123 0.000) 10.358 26.843 ( 4.064 -1.688 0.000) 4.401 27.146 ( -7.717 -3.091 0.000) 8.313 30.713 ( 6.556 0.616 0.000) 6.585 31.129 ( -6.602 -2.020 0.000) 6.904 31.148 ( 2.844 0.914 0.000) 2.987 31.392 ( -4.774 -0.562 0.000) 4.807 66.535 ( 6.506 2.697 0.000) 7.043 66.830 ( -2.217 1.365 0.000) 2.604 67.930 ( 1.946 -3.402 0.000) 3.919 68.104 ( -2.993 -1.033 0.000) 3.166 68.169 ( -0.425 -0.458 0.000) 0.625 68.173 ( -0.683 3.353 0.000) 3.422 68.923 ( 4.336 -2.008 0.000) 4.778 69.283 ( -7.120 -3.376 0.000) 7.880======================= Grid point 13 (9/105) =======================q-point: ( 0.44 0.11 0.00)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 0.00e+00 0.00e+00 1.56e-04 1.56e-04 Number of triplets: 287Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 1.385 ( 10.613 16.776 0.000) 19.851 1.571 ( -8.448 14.174 0.000) 16.501 1.915 ( 16.418 7.358 0.000) 17.991 2.168 ( -8.051 5.232 0.000) 9.602 2.645 ( 10.246 1.750 0.000) 10.394 2.756 ( 0.648 0.034 0.000) 0.649 3.402 ( 6.116 -14.634 0.000) 15.861 3.512 ( -5.420 -12.543 0.000) 13.664 3.711 ( 4.412 -1.619 0.000) 4.699 3.798 ( -4.175 -1.825 0.000) 4.557 4.608 ( 8.993 10.998 0.000) 14.207 4.831 ( -13.492 10.458 0.000) 17.071 11.765 ( 3.784 0.431 0.000) 3.808 11.847 ( -4.585 0.617 0.000) 4.627 12.361 ( 4.448 -2.482 0.000) 5.094 12.431 ( -2.801 -3.833 0.000) 4.747 12.690 ( 1.643 4.361 0.000) 4.661 12.731 ( -2.598 2.262 0.000) 3.445 25.786 ( 0.739 -2.593 0.000) 2.696 25.797 ( -0.390 -4.293 0.000) 4.311 26.311 ( 5.752 8.056 0.000) 9.899 26.389 ( -2.623 8.926 0.000) 9.304 26.915 ( 3.890 -1.800 0.000) 4.287 27.009 ( -6.150 -2.440 0.000) 6.616 30.849 ( 7.427 -0.570 0.000) 7.449 30.993 ( -7.456 -1.489 0.000) 7.603 31.214 ( 4.005 0.755 0.000) 4.075 31.299 ( -4.765 0.253 0.000) 4.772 66.659 ( 6.220 2.395 0.000) 6.666 66.765 ( -4.573 1.948 0.000) 4.970 67.978 ( 3.041 -2.517 0.000) 3.948 68.042 ( -3.406 -1.664 0.000) 3.791 68.163 ( -0.178 0.336 0.000) 0.381 68.164 ( -0.263 1.689 0.000) 1.709 69.021 ( 5.881 -2.681 0.000) 6.463 69.146 ( -6.979 -3.141 0.000) 7.653======================= Grid point 20 (10/105) =======================q-point: ( 0.22 0.22 0.00)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 0.00e+00 0.00e+00 1.56e-04 1.56e-04 Number of triplets: 175Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 1.335 ( 15.695 15.695 0.000) 22.196 1.399 ( 17.098 17.098 0.000) 24.180 1.807 ( 20.618 20.618 0.000) 29.158 2.124 ( 5.183 5.183 0.000) 7.330 2.281 ( 9.620 9.620 0.000) 13.604 2.625 ( -0.230 -0.230 0.000) 0.325 2.991 ( -3.529 -3.529 0.000) 4.991 3.570 ( -7.185 -7.185 0.000) 10.161 3.618 ( -0.288 -0.288 0.000) 0.407 3.884 ( -1.661 -1.661 0.000) 2.350 4.550 ( 5.512 5.512 0.000) 7.795 5.330 ( -2.862 -2.862 0.000) 4.048 11.683 ( 1.195 1.195 0.000) 1.691 12.006 ( -1.563 -1.563 0.000) 2.211 12.187 ( 1.549 1.549 0.000) 2.190 12.429 ( -1.961 -1.961 0.000) 2.774 12.723 ( 2.657 2.657 0.000) 3.758 12.821 ( -1.323 -1.323 0.000) 1.871 25.722 ( -2.173 -2.173 0.000) 3.073 25.746 ( -0.150 -0.150 0.000) 0.212 26.165 ( 9.151 9.151 0.000) 12.942 26.649 ( 1.974 1.974 0.000) 2.792 26.708 ( 2.781 2.781 0.000) 3.933 27.193 ( -6.218 -6.218 0.000) 8.794 30.652 ( 3.431 3.431 0.000) 4.852 31.130 ( 1.781 1.781 0.000) 2.519 31.175 ( -4.517 -4.517 0.000) 6.387 31.436 ( -2.709 -2.709 0.000) 3.831 66.497 ( 5.116 5.116 0.000) 7.235 66.867 ( 0.513 0.513 0.000) 0.725 67.864 ( -0.617 -0.617 0.000) 0.873 68.127 ( -2.173 -2.173 0.000) 3.074 68.164 ( -0.490 -0.490 0.000) 0.693 68.232 ( 0.547 0.547 0.000) 0.773 68.848 ( 0.573 0.573 0.000) 0.810 69.319 ( -5.889 -5.889 0.000) 8.328======================= Grid point 21 (11/105) =======================q-point: ( 0.33 0.22 0.00)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 0.00e+00 0.00e+00 1.56e-04 1.56e-04 Number of triplets: 287Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 1.573 ( 10.330 19.746 0.000) 22.285 1.731 ( 16.203 13.247 0.000) 20.929 2.079 ( -4.261 16.967 0.000) 17.494 2.216 ( 17.890 11.466 0.000) 21.249 2.574 ( 14.620 -1.018 0.000) 14.655 2.599 ( -1.006 3.093 0.000) 3.252 3.014 ( 4.561 -10.224 0.000) 11.196 3.429 ( -7.616 -8.975 0.000) 11.771 3.619 ( 0.838 -2.050 0.000) 2.215 3.830 ( -3.848 -2.931 0.000) 4.837 4.663 ( 6.521 8.634 0.000) 10.820 5.211 ( -8.965 3.016 0.000) 9.459 11.718 ( 2.563 1.208 0.000) 2.833 11.951 ( -3.928 0.653 0.000) 3.982 12.234 ( 3.042 -2.165 0.000) 3.734 12.392 ( -1.994 -3.622 0.000) 4.134 12.761 ( 1.375 4.186 0.000) 4.406 12.799 ( -0.883 1.044 0.000) 1.367 25.713 ( 0.744 -2.568 0.000) 2.673 25.749 ( 0.256 -0.487 0.000) 0.551 26.343 ( 8.888 9.741 0.000) 13.187 26.618 ( -2.233 8.599 0.000) 8.885 26.803 ( 4.207 -2.297 0.000) 4.793 27.063 ( -6.875 -5.278 0.000) 8.667 30.732 ( 4.830 1.396 0.000) 5.028 31.073 ( -5.934 -3.736 0.000) 7.012 31.173 ( 2.724 1.698 0.000) 3.210 31.375 ( -3.534 -1.218 0.000) 3.738 66.607 ( 6.135 4.713 0.000) 7.736 66.863 ( -1.241 1.775 0.000) 2.166 67.877 ( 1.821 -1.797 0.000) 2.558 68.073 ( -3.405 -2.258 0.000) 4.086 68.160 ( 0.051 -0.416 0.000) 0.419 68.220 ( -1.438 1.214 0.000) 1.882 68.881 ( 2.852 -1.902 0.000) 3.428 69.194 ( -6.858 -5.632 0.000) 8.874======================= Grid point 22 (12/105) =======================q-point: ( 0.44 0.22 0.00)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 0.00e+00 0.00e+00 1.56e-04 1.56e-04 Number of triplets: 287Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 1.752 ( 8.373 19.223 0.000) 20.967 1.882 ( -3.594 16.238 0.000) 16.631 2.116 ( 10.827 12.882 0.000) 16.828 2.312 ( -6.665 9.208 0.000) 11.368 2.700 ( 8.818 4.175 0.000) 9.756 2.760 ( 3.683 0.522 0.000) 3.720 3.126 ( 6.807 -12.458 0.000) 14.196 3.275 ( -8.288 -10.807 0.000) 13.619 3.660 ( 3.469 -3.418 0.000) 4.870 3.744 ( -4.816 -3.704 0.000) 6.075 4.813 ( 9.235 9.303 0.000) 13.109 5.012 ( -11.034 7.182 0.000) 13.165 11.781 ( 3.959 1.329 0.000) 4.176 11.866 ( -4.639 1.346 0.000) 4.830 12.294 ( 3.109 -4.230 0.000) 5.249 12.349 ( -2.553 -4.576 0.000) 5.240 12.779 ( 0.588 4.495 0.000) 4.533 12.787 ( -0.441 3.331 0.000) 3.360 25.734 ( 1.172 -1.827 0.000) 2.171 25.749 ( -0.328 -0.950 0.000) 1.005 26.490 ( 6.065 9.778 0.000) 11.506 26.573 ( -2.863 9.338 0.000) 9.767 26.868 ( 3.127 -2.902 0.000) 4.266 26.944 ( -5.163 -4.115 0.000) 6.603 30.836 ( 5.869 -0.701 0.000) 5.911 30.954 ( -6.329 -2.470 0.000) 6.794 31.233 ( 3.473 1.191 0.000) 3.671 31.304 ( -3.792 0.178 0.000) 3.796 66.723 ( 5.640 4.060 0.000) 6.950 66.815 ( -3.741 3.066 0.000) 4.837 67.929 ( 3.407 -2.381 0.000) 4.156 68.001 ( -3.910 -2.439 0.000) 4.608 68.167 ( 0.767 0.085 0.000) 0.771 68.190 ( -1.483 0.809 0.000) 1.689 68.956 ( 4.871 -3.755 0.000) 6.150 69.065 ( -6.368 -4.963 0.000) 8.073======================= Grid point 30 (13/105) =======================q-point: ( 0.33 0.33 0.00)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 0.00e+00 0.00e+00 1.56e-04 1.56e-04 Number of triplets: 175Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 1.882 ( 12.477 12.477 0.000) 17.645 1.995 ( 13.171 13.171 0.000) 18.627 2.295 ( 3.979 3.979 0.000) 5.628 2.453 ( 9.740 9.740 0.000) 13.774 2.632 ( 7.866 7.866 0.000) 11.125 2.669 ( 5.355 5.355 0.000) 7.573 2.904 ( -1.456 -1.456 0.000) 2.059 3.271 ( -7.606 -7.606 0.000) 10.757 3.583 ( -1.176 -1.176 0.000) 1.663 3.755 ( -4.656 -4.656 0.000) 6.584 4.815 ( 7.244 7.244 0.000) 10.245 5.201 ( -3.651 -3.651 0.000) 5.163 11.755 ( 2.631 2.631 0.000) 3.721 11.948 ( -1.318 -1.318 0.000) 1.863 12.199 ( -0.942 -0.942 0.000) 1.332 12.325 ( -3.489 -3.489 0.000) 4.934 12.825 ( 2.422 2.422 0.000) 3.425 12.825 ( 1.471 1.471 0.000) 2.081 25.699 ( 0.827 0.827 0.000) 1.170 25.748 ( 0.236 0.236 0.000) 0.333 26.525 ( 8.769 8.769 0.000) 12.401 26.738 ( 2.417 2.417 0.000) 3.419 26.770 ( 0.500 0.500 0.000) 0.707 26.955 ( -5.646 -5.646 0.000) 7.985 30.768 ( 2.424 2.424 0.000) 3.429 30.992 ( -4.582 -4.582 0.000) 6.480 31.212 ( 2.237 2.237 0.000) 3.164 31.345 ( -1.892 -1.892 0.000) 2.676 66.707 ( 5.446 5.446 0.000) 7.701 66.887 ( 0.464 0.464 0.000) 0.656 67.864 ( 0.435 0.435 0.000) 0.616 68.019 ( -3.293 -3.293 0.000) 4.657 68.157 ( 0.161 0.161 0.000) 0.227 68.220 ( -0.944 -0.944 0.000) 1.335 68.862 ( 0.163 0.163 0.000) 0.230 69.078 ( -6.164 -6.164 0.000) 8.718======================= Grid point 31 (14/105) =======================q-point: ( 0.44 0.33 0.00)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 0.00e+00 0.00e+00 1.56e-04 1.56e-04 Number of triplets: 287Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 2.069 ( 7.376 13.177 0.000) 15.101 2.153 ( 0.478 11.414 0.000) 11.424 2.353 ( 6.141 10.219 0.000) 11.923 2.481 ( -4.764 7.026 0.000) 8.489 2.784 ( 5.684 2.038 0.000) 6.038 2.810 ( 4.208 6.683 0.000) 7.897 2.953 ( 7.330 -5.042 0.000) 8.897 3.122 ( -8.404 -4.942 0.000) 9.750 3.591 ( 2.171 -3.421 0.000) 4.052 3.661 ( -4.743 -4.659 0.000) 6.648 4.952 ( 7.260 5.311 0.000) 8.995 5.092 ( -7.052 1.366 0.000) 7.183 11.818 ( 3.906 2.525 0.000) 4.651 11.896 ( -3.800 1.605 0.000) 4.125 12.209 ( 1.855 -4.301 0.000) 4.685 12.260 ( -3.188 -4.636 0.000) 5.626 12.849 ( 0.882 2.872 0.000) 3.005 12.853 ( 0.579 3.095 0.000) 3.149 25.727 ( 1.576 0.772 0.000) 1.755 25.748 ( -0.499 0.556 0.000) 0.747 26.663 ( 5.218 7.749 0.000) 9.342 26.724 ( -1.667 5.907 0.000) 6.137 26.813 ( 1.935 -2.356 0.000) 3.049 26.862 ( -3.695 -4.130 0.000) 5.542 30.826 ( 3.565 -0.187 0.000) 3.570 30.904 ( -4.433 -2.613 0.000) 5.146 31.257 ( 2.464 1.243 0.000) 2.760 31.304 ( -2.348 -0.202 0.000) 2.357 66.806 ( 4.527 4.285 0.000) 6.234 66.872 ( -2.159 2.531 0.000) 3.327 67.893 ( 2.447 -1.291 0.000) 2.767 67.952 ( -3.488 -2.604 0.000) 4.352 68.168 ( 1.005 0.036 0.000) 1.005 68.194 ( -1.566 -0.297 0.000) 1.594 68.891 ( 2.820 -2.658 0.000) 3.875 68.968 ( -5.051 -4.811 0.000) 6.975======================= Grid point 40 (15/105) =======================q-point: ( 0.44 0.44 0.00)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 0.00e+00 0.00e+00 1.56e-04 1.56e-04 Number of triplets: 175Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 2.251 ( 5.798 5.798 0.000) 8.200 2.289 ( 2.226 2.226 0.000) 3.148 2.497 ( 5.358 5.358 0.000) 7.578 2.552 ( 0.202 0.202 0.000) 0.286 2.824 ( 1.692 1.692 0.000) 2.393 2.850 ( -1.244 -1.244 0.000) 1.759 2.991 ( 5.832 5.832 0.000) 8.247 3.066 ( -2.176 -2.176 0.000) 3.078 3.548 ( -0.503 -0.503 0.000) 0.712 3.579 ( -3.429 -3.429 0.000) 4.850 5.030 ( 3.194 3.194 0.000) 4.517 5.081 ( -2.023 -2.023 0.000) 2.861 11.874 ( 2.932 2.932 0.000) 4.146 11.912 ( -0.506 -0.506 0.000) 0.716 12.152 ( -0.922 -0.922 0.000) 1.304 12.180 ( -3.326 -3.326 0.000) 4.704 12.890 ( 1.231 1.231 0.000) 1.741 12.893 ( 0.975 0.975 0.000) 1.379 25.749 ( 1.088 1.088 0.000) 1.539 25.758 ( 0.175 0.175 0.000) 0.247 26.763 ( 1.597 1.597 0.000) 2.258 26.766 ( -0.353 -0.353 0.000) 0.499 26.808 ( -0.227 -0.227 0.000) 0.321 26.812 ( 1.145 1.145 0.000) 1.619 30.832 ( 0.838 0.838 0.000) 1.185 30.859 ( -1.947 -1.947 0.000) 2.753 31.279 ( 1.029 1.029 0.000) 1.455 31.296 ( -0.655 -0.655 0.000) 0.927 66.876 ( 2.671 2.671 0.000) 3.777 66.900 ( 0.188 0.188 0.000) 0.266 67.883 ( 0.374 0.374 0.000) 0.529 67.906 ( -1.937 -1.937 0.000) 2.740 68.172 ( 0.402 0.402 0.000) 0.568 68.183 ( -0.690 -0.690 0.000) 0.976 68.864 ( -0.025 -0.025 0.000) 0.035 68.892 ( -2.873 -2.873 0.000) 4.063======================= Grid point 81 (16/105) =======================q-point: ( 0.00 0.00 0.08)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 0.00e+00 0.00e+00 1.56e-04 1.56e-04 Number of triplets: 90Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 0.526 ( 0.000 -0.000 26.212) 26.212 0.526 ( -0.000 -0.000 26.212) 26.212 0.765 ( 0.000 0.000 38.264) 38.264 1.869 ( -0.000 0.000 5.134) 5.134 1.869 ( -0.000 0.000 5.134) 5.134 2.664 ( 0.000 0.000 1.922) 1.922 3.369 ( 0.000 0.000 -1.803) 1.803 3.369 ( 0.000 0.000 -1.803) 1.803 3.487 ( -0.000 0.000 3.412) 3.412 3.857 ( 0.000 0.000 -0.715) 0.715 3.857 ( 0.000 0.000 -0.715) 0.715 6.154 ( -0.000 0.000 -3.950) 3.950 11.639 ( 0.000 0.000 -0.572) 0.572 12.079 ( 0.000 0.000 -0.082) 0.082 12.079 ( 0.000 0.000 -0.082) 0.082 12.500 ( 0.000 0.000 0.186) 0.186 12.500 ( -0.000 -0.000 0.186) 0.186 12.923 ( 0.000 -0.000 -0.416) 0.416 25.775 ( 0.000 0.000 0.882) 0.882 25.775 ( 0.000 0.000 0.882) 0.882 25.987 ( 0.000 0.000 2.843) 2.843 25.987 ( -0.000 -0.000 2.843) 2.843 26.470 ( -0.000 -0.000 0.140) 0.140 27.525 ( -0.000 -0.000 -1.705) 1.705 30.473 ( 0.000 -0.000 -0.145) 0.145 31.049 ( 0.000 0.000 -1.991) 1.991 31.355 ( 0.000 0.000 -0.608) 0.608 31.574 ( 0.000 -0.000 -0.747) 0.747 66.289 ( -0.000 -0.000 1.093) 1.093 66.926 ( -0.000 -0.000 8.206) 8.206 67.988 ( 0.000 -0.000 0.089) 0.089 68.092 ( -0.000 0.000 -0.698) 0.698 68.092 ( 0.000 0.000 -0.698) 0.698 68.186 ( 0.000 0.000 -1.143) 1.143 68.186 ( 0.000 0.000 -1.143) 1.143 70.657 ( 0.000 0.000 -7.147) 7.147======================= Grid point 82 (17/105) =======================q-point: ( 0.11 0.00 0.08)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 0.00e+00 0.00e+00 1.56e-04 1.56e-04 Number of triplets: 270Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 0.553 ( 13.886 0.000 14.105) 19.793 0.622 ( 9.117 0.000 22.029) 23.841 1.151 ( 27.464 0.000 27.877) 39.134 1.845 ( -2.477 0.000 5.282) 5.834 1.995 ( 12.330 0.000 3.318) 12.768 2.656 ( -1.012 0.000 1.686) 1.966 3.383 ( 1.406 0.000 -1.781) 2.269 3.476 ( 2.421 0.000 0.746) 2.533 3.772 ( 15.442 0.000 -17.382) 23.250 3.842 ( -1.540 0.000 -0.756) 1.716 3.879 ( 7.067 0.000 -6.476) 9.585 5.819 ( -23.158 0.000 12.487) 26.310 11.645 ( 0.665 0.000 -0.415) 0.784 12.061 ( -1.862 0.000 0.010) 1.862 12.109 ( 2.825 0.000 0.097) 2.827 12.509 ( 0.970 0.000 0.176) 0.986 12.548 ( 2.306 0.000 -2.441) 3.358 12.905 ( -1.867 0.000 -0.340) 1.898 25.778 ( 0.399 0.000 1.003) 1.080 25.821 ( 4.444 0.000 0.762) 4.508 25.979 ( -0.887 0.000 2.841) 2.976 26.202 ( 8.577 0.000 -10.722) 13.731 26.549 ( 8.582 0.000 -2.257) 8.874 27.463 ( -5.506 0.000 -0.015) 5.506 30.501 ( 2.939 0.000 -0.154) 2.943 31.055 ( 0.710 0.000 -1.961) 2.085 31.330 ( -2.592 0.000 -0.587) 2.658 31.548 ( -2.542 0.000 -0.834) 2.675 66.317 ( 2.923 0.000 0.968) 3.079 66.917 ( -0.633 0.000 7.202) 7.230 67.974 ( -0.481 0.000 -0.290) 0.561 68.095 ( 0.319 0.000 -0.712) 0.780 68.177 ( -0.745 0.000 -1.098) 1.327 68.183 ( -0.266 0.000 -1.129) 1.160 68.379 ( 19.185 0.000 -13.318) 23.355 70.162 ( -31.812 0.000 18.457) 36.779======================= Grid point 83 (18/105) =======================q-point: ( 0.22 0.00 0.08)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 0.00e+00 0.00e+00 1.56e-04 1.56e-04 Number of triplets: 270Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 0.836 ( 12.360 0.000 16.104) 20.301 0.957 ( 24.410 0.000 0.215) 24.411 1.684 ( 26.773 0.000 18.378) 32.474 1.774 ( -4.888 0.000 5.738) 7.538 2.292 ( 16.894 0.000 -0.441) 16.900 2.619 ( -2.775 0.000 1.446) 3.129 3.422 ( 2.713 0.000 -1.714) 3.209 3.539 ( 4.280 0.000 2.599) 5.007 3.798 ( -2.908 0.000 -0.873) 3.036 3.825 ( -0.081 0.000 -1.853) 1.855 4.112 ( 8.877 0.000 -19.778) 21.679 5.418 ( -19.261 0.000 10.085) 21.741 11.666 ( 1.557 0.000 -0.025) 1.557 12.009 ( -3.409 0.000 0.247) 3.418 12.182 ( 4.632 0.000 0.250) 4.638 12.537 ( 1.883 0.000 0.165) 1.890 12.563 ( -0.514 0.000 -1.474) 1.562 12.854 ( -3.239 0.000 -0.156) 3.242 25.790 ( 0.857 0.000 1.330) 1.582 25.936 ( 7.209 0.000 0.039) 7.209 25.954 ( -1.597 0.000 2.816) 3.238 26.263 ( 0.600 0.000 -5.450) 5.483 26.717 ( 7.419 0.000 -3.845) 8.356 27.335 ( -7.634 0.000 0.252) 7.638 30.583 ( 5.435 0.000 -0.180) 5.438 31.078 ( 1.670 0.000 -1.870) 2.507 31.257 ( -4.911 0.000 -0.527) 4.939 31.480 ( -4.395 0.000 -1.018) 4.512 66.398 ( 5.290 0.000 0.701) 5.336 66.899 ( -1.439 0.000 5.412) 5.600 67.969 ( 0.043 0.000 -0.064) 0.077 68.104 ( 0.589 0.000 -0.751) 0.955 68.154 ( -1.640 0.000 -0.553) 1.730 68.176 ( -0.509 0.000 -1.091) 1.203 68.678 ( 12.050 0.000 -10.929) 16.268 69.692 ( -18.191 0.000 14.292) 23.134======================= Grid point 84 (19/105) =======================q-point: ( 0.33 0.00 0.08)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 0.00e+00 0.00e+00 1.56e-04 1.56e-04 Number of triplets: 270Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 1.077 ( 12.382 0.000 12.099) 17.312 1.421 ( 23.179 0.000 -1.834) 23.252 1.658 ( -7.176 0.000 6.538) 9.708 2.118 ( 15.130 0.000 9.124) 17.668 2.506 ( 2.070 0.000 -1.960) 2.851 2.644 ( 9.369 0.000 1.371) 9.469 3.485 ( 3.772 0.000 -1.597) 4.096 3.639 ( 5.889 0.000 3.543) 6.873 3.732 ( -3.933 0.000 -1.045) 4.069 3.828 ( 0.367 0.000 -0.804) 0.884 4.233 ( 5.360 0.000 -13.851) 14.852 5.051 ( -19.285 0.000 3.590) 19.616 11.706 ( 2.680 0.000 0.403) 2.711 11.934 ( -4.329 0.000 0.526) 4.361 12.280 ( 5.460 0.000 0.123) 5.462 12.535 ( -2.384 0.000 -0.774) 2.506 12.581 ( 2.703 0.000 0.177) 2.709 12.785 ( -3.877 0.000 0.036) 3.877 25.812 ( 1.360 0.000 1.763) 2.227 25.919 ( -2.003 0.000 2.725) 3.382 26.081 ( 7.407 0.000 -1.009) 7.475 26.268 ( 0.169 0.000 -3.018) 3.023 26.831 ( 4.818 0.000 -2.469) 5.414 27.179 ( -8.264 0.000 0.067) 8.264 30.705 ( 7.160 0.000 -0.223) 7.163 31.122 ( 2.928 0.000 -1.727) 3.399 31.144 ( -6.705 0.000 -0.446) 6.720 31.385 ( -5.328 0.000 -1.183) 5.458 66.514 ( 6.662 0.000 0.564) 6.686 66.854 ( -3.447 0.000 3.590) 4.977 67.980 ( 1.166 0.000 0.334) 1.212 68.115 ( -2.419 0.000 -0.001) 2.419 68.117 ( 0.773 0.000 -0.811) 1.121 68.164 ( -0.703 0.000 -1.032) 1.248 68.871 ( 8.789 0.000 -5.036) 10.129 69.410 ( -12.091 0.000 6.754) 13.849======================= Grid point 85 (20/105) =======================q-point: ( 0.44 0.00 0.08)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 0.00e+00 0.00e+00 1.56e-04 1.56e-04 Number of triplets: 270Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 1.303 ( 11.111 0.000 9.508) 14.624 1.500 ( -9.285 0.000 7.751) 12.095 1.828 ( 18.860 0.000 -1.261) 18.902 2.126 ( -10.983 0.000 0.440) 10.991 2.647 ( 10.269 0.000 1.892) 10.442 2.758 ( 0.093 0.000 0.187) 0.209 3.565 ( 4.400 0.000 -1.434) 4.628 3.651 ( -4.461 0.000 -1.242) 4.630 3.750 ( 5.194 0.000 2.743) 5.874 3.820 ( -1.830 0.000 0.548) 1.910 4.385 ( 11.807 0.000 -8.098) 14.317 4.684 ( -18.305 0.000 -2.332) 18.453 11.769 ( 3.772 0.000 0.679) 3.833 11.848 ( -4.429 0.000 0.709) 4.485 12.384 ( 5.165 0.000 -0.123) 5.167 12.473 ( -4.000 0.000 -0.408) 4.021 12.640 ( 3.395 0.000 0.191) 3.400 12.710 ( -3.853 0.000 0.157) 3.856 25.842 ( 1.806 0.000 2.190) 2.839 25.880 ( -2.059 0.000 2.522) 3.256 26.203 ( 4.832 0.000 -1.874) 5.183 26.261 ( -1.360 0.000 -2.315) 2.685 26.919 ( 4.832 0.000 -1.211) 4.981 27.031 ( -6.897 0.000 -0.312) 6.904 30.852 ( 7.945 0.000 -0.283) 7.950 31.004 ( -7.767 0.000 -0.360) 7.776 31.191 ( 4.254 0.000 -1.548) 4.527 31.283 ( -5.206 0.000 -1.358) 5.380 66.645 ( 6.781 0.000 0.904) 6.841 66.766 ( -5.581 0.000 1.953) 5.913 68.014 ( 2.304 0.000 0.529) 2.364 68.064 ( -2.750 0.000 0.401) 2.779 68.133 ( 0.852 0.000 -0.883) 1.228 68.149 ( -0.824 0.000 -0.960) 1.265 69.034 ( 8.477 0.000 -0.907) 8.525 69.205 ( -9.574 0.000 2.360) 9.861======================= Grid point 91 (21/105) =======================q-point: ( 0.11 0.11 0.08)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 0.00e+00 0.00e+00 1.56e-04 1.56e-04 Number of triplets: 270Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 0.598 ( 13.116 13.116 3.746) 18.924 0.854 ( 13.445 13.445 14.590) 23.967 1.342 ( 18.762 18.762 26.511) 37.508 1.959 ( 4.203 4.203 3.939) 7.130 1.983 ( 5.647 5.647 2.980) 8.524 2.652 ( -0.581 -0.581 1.413) 1.634 3.200 ( -5.490 -5.490 1.474) 7.903 3.589 ( 2.307 2.307 1.039) 3.424 3.778 ( -4.032 -4.032 -0.976) 5.785 3.860 ( 2.748 2.748 -4.705) 6.103 4.030 ( 12.868 12.868 -19.838) 26.921 5.677 ( -12.167 -12.167 11.334) 20.604 11.650 ( 0.605 0.605 -0.262) 0.895 12.058 ( -1.038 -1.038 -0.040) 1.468 12.120 ( 1.794 1.794 0.329) 2.558 12.482 ( -0.913 -0.913 0.063) 1.293 12.603 ( 2.930 2.930 -2.175) 4.680 12.888 ( -1.651 -1.651 -0.256) 2.349 25.763 ( -0.528 -0.528 0.692) 1.018 25.884 ( 5.350 5.350 0.856) 7.614 25.886 ( -3.995 -3.995 3.074) 6.432 26.388 ( 8.226 8.226 -12.141) 16.814 26.567 ( 3.851 3.851 -0.279) 5.453 27.415 ( -4.676 -4.676 0.270) 6.618 30.527 ( 2.627 2.627 -0.165) 3.719 31.063 ( 0.765 0.765 -1.929) 2.212 31.306 ( -2.503 -2.503 -0.652) 3.599 31.526 ( -2.217 -2.217 -0.891) 3.260 66.345 ( 2.851 2.851 0.813) 4.113 66.915 ( -0.231 -0.231 6.475) 6.484 67.924 ( -1.937 -1.937 0.622) 2.809 68.147 ( 0.630 0.630 -2.066) 2.250 68.177 ( -0.348 -0.348 -0.868) 0.998 68.186 ( 0.714 0.714 -0.394) 1.084 68.500 ( 10.754 10.754 -14.069) 20.718 69.932 ( -18.147 -18.147 18.922) 31.885======================= Grid point 92 (22/105) =======================q-point: ( 0.22 0.11 0.08)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 0.00e+00 0.00e+00 1.56e-04 1.56e-04 Number of triplets: 486Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 0.934 ( 17.746 11.536 -1.226) 21.201 1.130 ( 16.855 13.700 7.528) 22.988 1.773 ( 23.578 9.595 18.821) 31.657 1.901 ( -4.468 12.105 4.126) 13.547 2.270 ( 17.029 -2.099 -0.373) 17.162 2.624 ( -2.369 0.462 1.077) 2.642 3.190 ( 3.169 -13.499 1.215) 13.919 3.618 ( 1.524 1.783 1.226) 2.647 3.694 ( -4.641 -6.655 -1.115) 8.190 3.882 ( 0.005 2.204 -0.911) 2.385 4.233 ( 7.914 9.582 -16.457) 20.622 5.414 ( -14.864 -1.223 5.930) 16.050 11.670 ( 1.494 0.484 0.112) 1.575 12.014 ( -3.237 0.309 0.161) 3.256 12.180 ( 4.187 0.036 0.379) 4.204 12.474 ( -0.228 -3.003 -0.125) 3.014 12.642 ( 1.367 4.424 -1.095) 4.758 12.845 ( -2.743 -0.937 -0.059) 2.900 25.764 ( 0.528 -1.802 0.712) 2.009 25.842 ( -1.147 -6.688 2.845) 7.358 26.012 ( 7.707 6.695 0.298) 10.213 26.425 ( -1.095 11.276 -5.314) 12.513 26.702 ( 7.400 -1.255 -2.747) 7.992 27.298 ( -7.215 -3.753 0.255) 8.136 30.600 ( 4.887 1.768 -0.199) 5.201 31.086 ( 1.741 0.891 -1.832) 2.680 31.235 ( -4.848 -2.354 -0.632) 5.426 31.466 ( -3.927 -1.448 -0.995) 4.302 66.423 ( 5.164 2.651 0.466) 5.823 66.903 ( -1.163 0.322 4.942) 5.088 67.912 ( 0.445 -3.347 0.643) 3.437 68.132 ( -1.545 -0.375 -1.924) 2.496 68.169 ( -0.448 -0.120 -0.667) 0.812 68.187 ( -0.582 3.197 -0.355) 3.269 68.703 ( 9.530 2.592 -9.214) 13.507 69.609 ( -14.651 -7.756 12.379) 20.689======================= Grid point 93 (23/105) =======================q-point: ( 0.33 0.11 0.08)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 0.00e+00 0.00e+00 1.56e-04 1.56e-04 Number of triplets: 486Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 1.219 ( 12.615 13.475 4.343) 18.963 1.501 ( 19.708 7.931 -0.099) 21.244 1.794 ( -5.765 12.917 4.228) 14.763 2.171 ( 13.919 5.627 9.378) 17.702 2.514 ( 4.327 0.691 -2.305) 4.951 2.635 ( 8.370 -0.693 1.719) 8.573 3.283 ( 5.783 -14.921 0.108) 16.003 3.597 ( -5.003 -9.860 -1.487) 11.156 3.665 ( 3.097 0.096 2.437) 3.942 3.867 ( -1.523 1.220 0.528) 2.022 4.361 ( 6.497 10.507 -11.512) 16.886 5.110 ( -16.676 4.692 0.332) 17.327 11.710 ( 2.677 0.420 0.505) 2.756 11.940 ( -4.334 0.635 0.468) 4.405 12.270 ( 4.909 -1.101 0.208) 5.036 12.464 ( -1.006 -4.104 -0.265) 4.234 12.664 ( 1.091 5.222 -0.313) 5.344 12.788 ( -3.026 0.389 0.125) 3.053 25.780 ( 1.036 -2.435 1.032) 2.841 25.828 ( -0.482 -6.174 2.430) 6.653 26.165 ( 7.803 7.559 -0.648) 10.884 26.399 ( -1.325 10.251 -2.688) 10.680 26.818 ( 4.813 -1.330 -2.161) 5.441 27.149 ( -7.909 -3.053 0.126) 8.479 30.711 ( 6.516 0.578 -0.261) 6.547 31.124 ( -6.522 -2.107 -0.555) 6.877 31.131 ( 2.914 0.959 -1.670) 3.492 31.381 ( -4.842 -0.501 -1.117) 4.994 66.537 ( 6.487 2.345 0.223) 6.901 66.863 ( -3.169 0.888 3.121) 4.536 67.935 ( 1.914 -3.239 0.581) 3.807 68.094 ( -2.424 -1.397 -1.070) 2.996 68.161 ( -0.372 0.347 -0.628) 0.809 68.171 ( -0.812 2.784 -0.388) 2.926 68.866 ( 7.816 -0.400 -3.835) 8.715 69.366 ( -10.999 -4.388 6.225) 13.379======================= Grid point 94 (24/105) =======================q-point: ( 0.44 0.11 0.08)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 0.00e+00 0.00e+00 1.56e-04 1.56e-04 Number of triplets: 486Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 1.439 ( 10.474 12.971 5.222) 17.470 1.618 ( -7.668 11.265 4.605) 14.384 1.902 ( 16.505 7.427 -0.884) 18.120 2.173 ( -10.291 4.876 0.172) 11.389 2.666 ( 9.809 1.982 2.079) 10.221 2.761 ( 1.169 0.249 0.343) 1.243 3.394 ( 5.617 -14.154 -0.926) 15.256 3.498 ( -5.260 -12.473 -1.428) 13.612 3.741 ( 4.468 -1.524 2.971) 5.578 3.820 ( -3.440 -0.868 2.034) 4.090 4.523 ( 11.111 11.247 -7.934) 17.689 4.790 ( -16.043 8.828 -4.293) 18.808 11.773 ( 3.837 0.479 0.730) 3.935 11.854 ( -4.508 0.606 0.702) 4.602 12.360 ( 4.308 -2.389 -0.041) 4.927 12.429 ( -2.729 -3.704 -0.237) 4.607 12.691 ( 1.775 4.296 0.076) 4.649 12.733 ( -2.608 2.291 0.192) 3.476 25.801 ( 1.040 -3.180 1.481) 3.659 25.818 ( -0.691 -4.558 1.963) 5.011 26.295 ( 5.391 8.248 -1.481) 9.964 26.368 ( -2.358 9.095 -1.934) 9.593 26.903 ( 4.547 -1.669 -1.086) 4.964 27.008 ( -6.529 -2.346 -0.221) 6.941 30.845 ( 7.375 -0.632 -0.350) 7.410 30.988 ( -7.400 -1.572 -0.452) 7.579 31.199 ( 4.111 0.823 -1.476) 4.445 31.286 ( -4.860 0.327 -1.278) 5.036 66.665 ( 6.559 1.941 0.467) 6.857 66.781 ( -5.321 1.447 1.470) 5.707 67.982 ( 2.876 -2.627 0.364) 3.912 68.040 ( -3.021 -2.031 -0.186) 3.645 68.156 ( -0.071 0.912 -0.587) 1.088 68.159 ( -0.398 1.597 -0.509) 1.723 69.015 ( 7.883 -1.863 -0.175) 8.102 69.176 ( -8.987 -2.965 2.617) 9.819======================= Grid point 101 (25/105) =======================q-point: ( 0.22 0.22 0.08)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 0.00e+00 0.00e+00 1.56e-04 1.56e-04 Number of triplets: 270Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 1.236 ( 17.771 17.771 -9.750) 26.957 1.398 ( 14.092 14.092 6.188) 20.868 2.038 ( 16.656 16.656 17.016) 29.058 2.139 ( 4.602 4.602 1.575) 6.696 2.266 ( 8.477 8.477 -1.331) 12.062 2.627 ( -0.556 -0.556 0.180) 0.806 3.021 ( -3.557 -3.557 2.524) 5.628 3.551 ( -7.085 -7.085 -1.754) 10.172 3.636 ( -0.121 -0.121 1.851) 1.859 3.896 ( -0.711 -0.711 0.949) 1.382 4.410 ( 8.450 8.450 -12.050) 16.971 5.343 ( -6.446 -6.446 -0.130) 9.118 11.687 ( 1.376 1.376 0.430) 1.993 12.006 ( -1.535 -1.535 0.060) 2.172 12.194 ( 1.581 1.581 0.599) 2.315 12.428 ( -1.970 -1.970 -0.107) 2.789 12.714 ( 2.938 2.938 -0.774) 4.227 12.823 ( -1.214 -1.214 0.146) 1.723 25.733 ( -1.273 -1.273 0.995) 2.057 25.766 ( -1.387 -1.387 2.097) 2.872 26.165 ( 8.857 8.857 0.040) 12.526 26.586 ( 3.574 3.574 -5.313) 7.333 26.701 ( 2.743 2.743 -0.721) 3.946 27.199 ( -6.301 -6.301 0.277) 8.915 30.650 ( 3.388 3.388 -0.260) 4.799 31.112 ( 1.861 1.861 -1.716) 3.142 31.168 ( -4.525 -4.525 -0.725) 6.440 31.426 ( -2.706 -2.706 -0.976) 3.950 66.496 ( 4.782 4.782 -0.107) 6.763 66.905 ( -0.350 -0.350 3.601) 3.635 67.874 ( -0.619 -0.619 0.895) 1.252 68.106 ( -2.042 -2.042 -1.965) 3.493 68.162 ( -0.340 -0.340 -0.230) 0.533 68.226 ( 0.507 0.507 -0.704) 1.005 68.771 ( 4.291 4.291 -4.993) 7.858 69.435 ( -9.580 -9.580 8.411) 15.947======================= Grid point 102 (26/105) =======================q-point: ( 0.33 0.22 0.08)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 0.00e+00 0.00e+00 1.56e-04 1.56e-04 Number of triplets: 486Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 1.537 ( 12.791 18.522 -5.083) 23.076 1.693 ( 16.157 11.059 0.477) 19.585 2.088 ( -4.597 15.590 0.946) 16.281 2.328 ( 9.451 10.071 7.779) 15.850 2.528 ( 11.714 0.883 -2.085) 11.931 2.631 ( 4.562 0.683 1.511) 4.854 3.032 ( 3.551 -9.875 1.377) 10.584 3.410 ( -7.567 -9.162 -1.835) 12.024 3.645 ( 1.381 -1.595 2.748) 3.465 3.858 ( -3.167 -2.049 2.545) 4.550 4.563 ( 7.892 9.766 -9.339) 15.649 5.173 ( -10.906 0.901 -4.185) 11.716 11.726 ( 2.676 1.322 0.724) 3.071 11.954 ( -3.742 0.538 0.292) 3.792 12.239 ( 2.925 -1.942 0.524) 3.550 12.392 ( -1.952 -3.524 -0.084) 4.029 12.757 ( 1.598 4.211 -0.348) 4.517 12.802 ( -0.859 1.123 0.278) 1.440 25.728 ( 0.602 -2.432 1.372) 2.857 25.758 ( 0.064 -1.204 1.035) 1.589 26.336 ( 8.452 9.589 -0.667) 12.800 26.588 ( -1.335 8.596 -2.717) 9.114 26.786 ( 4.370 -1.774 -1.418) 4.925 27.068 ( -6.952 -5.186 0.299) 8.678 30.729 ( 4.768 1.334 -0.361) 4.964 31.066 ( -5.893 -3.791 -0.702) 7.043 31.158 ( 2.833 1.790 -1.530) 3.683 31.365 ( -3.572 -1.173 -1.013) 3.894 66.601 ( 5.936 4.150 -0.669) 7.274 66.882 ( -2.245 0.853 1.743) 2.968 67.885 ( 1.662 -1.771 0.734) 2.537 68.057 ( -2.966 -2.342 -1.456) 4.050 68.159 ( 0.043 -0.171 -0.124) 0.216 68.215 ( -1.318 1.169 -0.544) 1.843 68.862 ( 5.143 0.151 -0.962) 5.235 69.257 ( -8.760 -6.512 5.280) 12.125======================= Grid point 103 (27/105) =======================q-point: ( 0.44 0.22 0.08)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 0.00e+00 0.00e+00 1.56e-04 1.56e-04 Number of triplets: 486Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 1.745 ( 9.186 17.501 -0.864) 19.784 1.877 ( -2.231 14.253 -0.210) 14.429 2.095 ( 9.702 11.863 -1.379) 15.387 2.301 ( -8.697 7.816 -1.353) 11.771 2.724 ( 8.166 3.923 2.053) 9.289 2.767 ( 4.089 0.454 0.421) 4.136 3.125 ( 5.967 -12.372 -0.288) 13.739 3.261 ( -7.819 -11.007 -1.438) 13.578 3.695 ( 3.796 -2.948 3.540) 5.969 3.780 ( -4.613 -3.117 3.520) 6.587 4.731 ( 9.966 9.434 -7.899) 15.835 4.946 ( -12.059 6.318 -6.589) 15.124 11.790 ( 3.935 1.356 0.812) 4.241 11.872 ( -4.487 1.279 0.635) 4.708 12.297 ( 2.971 -3.985 0.287) 4.979 12.350 ( -2.448 -4.386 0.058) 5.024 12.778 ( 0.756 4.450 -0.008) 4.514 12.790 ( -0.533 3.347 0.221) 3.396 25.745 ( 0.971 -2.083 1.063) 2.533 25.758 ( -0.267 -1.484 0.857) 1.734 26.475 ( 5.721 9.707 -1.402) 11.355 26.553 ( -2.600 9.325 -1.871) 9.860 26.859 ( 3.700 -2.702 -0.761) 4.644 26.945 ( -5.506 -3.938 0.041) 6.770 30.831 ( 5.800 -0.775 -0.489) 5.872 30.948 ( -6.267 -2.543 -0.612) 6.791 31.220 ( 3.583 1.283 -1.314) 4.026 31.292 ( -3.874 0.253 -1.127) 4.042 66.716 ( 5.843 3.268 -0.735) 6.735 66.817 ( -4.457 2.141 0.089) 4.945 67.932 ( 3.056 -2.405 0.247) 3.897 67.995 ( -3.403 -2.539 -0.575) 4.284 68.166 ( 0.724 0.266 -0.178) 0.791 68.187 ( -1.402 0.873 -0.309) 1.680 68.970 ( 6.175 -2.521 1.690) 6.880 69.101 ( -7.461 -4.503 3.415) 9.360======================= Grid point 111 (28/105) =======================q-point: ( 0.33 0.33 0.08)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 0.00e+00 0.00e+00 1.56e-04 1.56e-04 Number of triplets: 270Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 1.888 ( 15.445 15.445 -8.999) 23.623 1.901 ( 11.689 11.689 1.892) 16.639 2.285 ( 3.101 3.101 -0.513) 4.415 2.503 ( 3.844 3.844 2.296) 5.902 2.583 ( 7.378 7.378 -4.600) 11.404 2.695 ( 7.182 7.182 3.025) 10.598 2.919 ( -2.087 -2.087 1.113) 3.155 3.248 ( -7.926 -7.926 -2.284) 11.440 3.621 ( -0.474 -0.474 3.828) 3.886 3.796 ( -4.175 -4.175 3.858) 7.053 4.730 ( 7.799 7.799 -8.169) 13.726 5.135 ( -4.517 -4.517 -6.634) 9.210 11.763 ( 2.655 2.655 0.867) 3.854 11.949 ( -1.301 -1.301 0.148) 1.846 12.208 ( -0.820 -0.820 0.932) 1.487 12.326 ( -3.333 -3.333 0.154) 4.716 12.821 ( 2.360 2.360 -0.203) 3.344 12.829 ( 1.596 1.596 0.286) 2.275 25.711 ( 0.480 0.480 1.085) 1.280 25.750 ( 0.017 0.017 0.199) 0.201 26.513 ( 8.472 8.472 -1.123) 12.033 26.707 ( 2.775 2.775 -2.844) 4.847 26.766 ( 0.668 0.668 -0.453) 1.048 26.961 ( -5.584 -5.584 0.498) 7.912 30.764 ( 2.356 2.356 -0.490) 3.368 30.984 ( -4.577 -4.577 -0.752) 6.516 31.198 ( 2.343 2.343 -1.334) 3.572 31.335 ( -1.891 -1.891 -0.968) 2.845 66.690 ( 4.952 4.952 -1.720) 7.211 66.886 ( -0.586 -0.586 -0.193) 0.851 67.871 ( 0.343 0.343 0.681) 0.836 68.006 ( -2.977 -2.977 -1.201) 4.379 68.158 ( 0.178 0.178 0.076) 0.262 68.216 ( -0.854 -0.854 -0.489) 1.303 68.878 ( 1.664 1.664 1.961) 3.063 69.129 ( -6.512 -6.512 4.778) 10.375======================= Grid point 112 (29/105) =======================q-point: ( 0.44 0.33 0.08)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 0.00e+00 0.00e+00 1.56e-04 1.56e-04 Number of triplets: 486Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 2.063 ( 7.075 14.253 -1.122) 15.952 2.128 ( 3.738 11.447 -2.322) 12.264 2.311 ( 4.571 9.353 -3.236) 10.902 2.449 ( -6.538 7.091 -3.267) 10.184 2.761 ( 7.467 0.281 -2.254) 7.805 2.822 ( 2.100 4.470 0.610) 4.976 2.948 ( 5.904 -5.627 -0.580) 8.176 3.096 ( -8.069 -6.230 -2.460) 10.487 3.639 ( 2.389 -2.584 4.656) 5.836 3.708 ( -4.529 -4.092 4.553) 7.614 4.874 ( 7.436 5.537 -7.657) 12.025 5.017 ( -7.262 1.210 -7.471) 10.489 11.826 ( 3.779 2.444 0.769) 4.566 11.900 ( -3.580 1.443 0.414) 3.882 12.218 ( 1.693 -3.957 0.875) 4.392 12.265 ( -2.984 -4.361 0.506) 5.308 12.850 ( 0.885 2.906 0.085) 3.039 12.854 ( 0.592 3.026 0.064) 3.084 25.731 ( 1.251 0.383 0.421) 1.374 25.748 ( -0.423 0.216 0.039) 0.477 26.646 ( 4.990 7.634 -1.639) 9.266 26.705 ( -1.547 6.146 -1.876) 6.610 26.807 ( 2.480 -2.438 -0.437) 3.505 26.866 ( -4.021 -3.954 0.368) 5.652 30.820 ( 3.504 -0.242 -0.614) 3.565 30.896 ( -4.392 -2.641 -0.710) 5.174 31.245 ( 2.553 1.324 -1.143) 3.095 31.294 ( -2.396 -0.159 -1.011) 2.605 66.783 ( 4.479 3.465 -2.302) 6.113 66.854 ( -2.787 1.508 -1.804) 3.646 67.896 ( 2.132 -1.231 0.314) 2.482 67.947 ( -3.012 -2.410 -0.439) 3.882 68.168 ( 0.909 0.065 -0.009) 0.911 68.192 ( -1.430 -0.266 -0.240) 1.474 68.928 ( 3.560 -1.586 3.815) 5.453 69.014 ( -5.322 -4.247 4.554) 8.191======================= Grid point 121 (30/105) =======================q-point: ( 0.44 0.44 0.08)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 0.00e+00 0.00e+00 1.56e-04 1.56e-04 Number of triplets: 270Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 2.250 ( 5.548 5.548 -0.073) 7.847 2.282 ( 2.967 2.967 -0.827) 4.276 2.455 ( 6.450 6.450 -4.130) 10.014 2.529 ( -0.106 -0.106 -2.395) 2.400 2.794 ( 3.311 3.311 -3.372) 5.770 2.845 ( -1.520 -1.520 -0.604) 2.233 2.935 ( 2.628 2.628 -5.329) 6.497 3.000 ( -4.203 -4.203 -5.691) 8.229 3.611 ( -0.090 -0.090 5.749) 5.750 3.638 ( -2.834 -2.834 5.547) 6.843 4.955 ( 3.286 3.286 -7.368) 8.710 5.006 ( -1.922 -1.922 -7.435) 7.916 11.879 ( 2.714 2.714 0.473) 3.868 11.913 ( -0.503 -0.503 0.183) 0.734 12.166 ( -0.851 -0.851 1.367) 1.821 12.190 ( -3.029 -3.029 1.074) 4.416 12.891 ( 1.204 1.204 0.068) 1.703 12.893 ( 0.987 0.987 0.030) 1.396 25.746 ( 0.838 0.838 -0.213) 1.205 25.754 ( 0.098 0.098 -0.381) 0.405 26.751 ( 2.819 2.819 -1.385) 4.221 26.768 ( -0.201 -0.201 0.268) 0.390 26.787 ( 1.240 1.240 -2.014) 2.670 26.809 ( -1.589 -1.589 -0.154) 2.253 30.825 ( 0.807 0.807 -0.696) 1.337 30.851 ( -1.941 -1.941 -0.731) 2.840 31.269 ( 1.076 1.076 -1.017) 1.830 31.286 ( -0.657 -0.657 -0.970) 1.343 66.841 ( 2.342 2.342 -3.441) 4.776 66.867 ( -0.324 -0.324 -3.291) 3.323 67.887 ( 0.316 0.316 0.355) 0.571 67.907 ( -1.665 -1.665 0.038) 2.356 68.172 ( 0.346 0.346 -0.043) 0.492 68.182 ( -0.638 -0.638 -0.155) 0.915 68.916 ( 0.435 0.435 5.215) 5.251 68.946 ( -2.655 -2.655 5.388) 6.568======================= Grid point 162 (31/105) =======================q-point: ( 0.00 0.00 0.17)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 0.00e+00 0.00e+00 1.56e-04 1.56e-04 Number of triplets: 105Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 1.029 ( -0.000 -0.000 24.605) 24.605 1.029 ( 0.000 0.000 24.605) 24.605 1.504 ( -0.000 0.000 36.271) 36.271 2.009 ( 0.000 -0.000 8.651) 8.651 2.009 ( 0.000 0.000 8.651) 8.651 2.717 ( 0.000 0.000 3.250) 3.250 3.314 ( -0.000 -0.000 -3.762) 3.762 3.314 ( 0.000 -0.000 -3.762) 3.762 3.581 ( -0.000 0.000 5.814) 5.814 3.836 ( 0.000 0.000 -1.351) 1.351 3.836 ( 0.000 0.000 -1.351) 1.351 6.040 ( -0.000 0.000 -7.555) 7.555 11.623 ( 0.000 0.000 -0.990) 0.990 12.077 ( 0.000 0.000 -0.119) 0.119 12.077 ( 0.000 0.000 -0.119) 0.119 12.505 ( 0.000 0.000 0.273) 0.273 12.505 ( 0.000 0.000 0.273) 0.273 12.911 ( 0.000 0.000 -0.724) 0.724 25.804 ( -0.000 -0.000 2.042) 2.042 25.804 ( 0.000 0.000 2.042) 2.042 26.062 ( -0.000 -0.000 4.460) 4.460 26.062 ( 0.000 0.000 4.460) 4.460 26.474 ( 0.000 -0.000 0.221) 0.221 27.478 ( -0.000 0.000 -2.940) 2.940 30.469 ( -0.000 -0.000 -0.252) 0.252 30.994 ( 0.000 0.000 -3.456) 3.456 31.338 ( -0.000 0.000 -1.053) 1.053 31.553 ( 0.000 0.000 -1.339) 1.339 66.320 ( 0.000 0.000 1.943) 1.943 67.160 ( 0.000 0.000 15.119) 15.119 67.990 ( 0.000 0.000 0.100) 0.100 68.072 ( -0.000 0.000 -1.215) 1.215 68.072 ( 0.000 0.000 -1.215) 1.215 68.154 ( 0.000 0.000 -2.007) 2.007 68.154 ( 0.000 0.000 -2.007) 2.007 70.453 ( -0.000 0.000 -13.298) 13.298======================= Grid point 163 (32/105) =======================q-point: ( 0.11 0.00 0.17)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 0.00e+00 0.00e+00 1.56e-04 1.56e-04 Number of triplets: 275Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 0.957 ( -1.602 0.000 23.419) 23.474 1.080 ( 5.038 0.000 23.323) 23.861 1.729 ( 18.169 0.000 29.581) 34.715 1.989 ( -2.067 0.000 8.889) 9.126 2.088 ( 7.883 0.000 5.944) 9.873 2.702 ( -1.592 0.000 2.845) 3.260 3.329 ( 1.479 0.000 -3.712) 3.995 3.426 ( 9.117 0.000 -6.438) 11.162 3.625 ( 4.607 0.000 2.538) 5.260 3.820 ( -1.676 0.000 -1.446) 2.214 3.838 ( 0.299 0.000 -1.516) 1.545 5.873 ( -15.704 0.000 -3.769) 16.150 11.633 ( 1.095 0.000 -0.720) 1.311 12.061 ( -1.611 0.000 0.034) 1.611 12.108 ( 3.023 0.000 -0.159) 3.028 12.514 ( 0.956 0.000 0.269) 0.993 12.522 ( 1.288 0.000 -0.609) 1.424 12.895 ( -1.660 0.000 -0.592) 1.762 25.810 ( 0.710 0.000 2.220) 2.330 25.842 ( 3.753 0.000 1.402) 4.006 26.053 ( -0.870 0.000 4.486) 4.569 26.117 ( 4.181 0.000 0.373) 4.197 26.529 ( 5.538 0.000 -0.507) 5.561 27.435 ( -4.326 0.000 -2.392) 4.943 30.497 ( 2.914 0.000 -0.267) 2.926 31.001 ( 0.803 0.000 -3.397) 3.490 31.313 ( -2.531 0.000 -1.015) 2.727 31.526 ( -2.708 0.000 -1.395) 3.046 66.344 ( 2.562 0.000 1.698) 3.074 67.121 ( -3.358 0.000 12.968) 13.396 67.976 ( -0.472 0.000 0.386) 0.610 68.075 ( 0.279 0.000 -1.239) 1.270 68.146 ( 0.080 0.000 -1.889) 1.891 68.152 ( -0.227 0.000 -1.982) 1.995 68.245 ( 13.797 0.000 -3.105) 14.142 70.240 ( -19.017 0.000 -5.771) 19.873======================= Grid point 164 (33/105) =======================q-point: ( 0.22 0.00 0.17)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 0.00e+00 0.00e+00 1.56e-04 1.56e-04 Number of triplets: 275Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 1.078 ( 13.833 0.000 11.699) 18.117 1.210 ( 8.125 0.000 20.436) 21.992 1.930 ( -4.051 0.000 9.604) 10.423 2.087 ( 17.442 0.000 21.051) 27.338 2.285 ( 11.521 0.000 -0.158) 11.522 2.657 ( -2.514 0.000 2.333) 3.429 3.371 ( 2.864 0.000 -3.559) 4.568 3.592 ( 7.942 0.000 -0.284) 7.948 3.732 ( 4.991 0.000 -5.416) 7.364 3.773 ( -3.153 0.000 -1.712) 3.587 3.860 ( 2.622 0.000 -4.706) 5.387 5.505 ( -21.510 0.000 -0.996) 21.533 11.665 ( 2.197 0.000 -0.048) 2.197 12.016 ( -3.010 0.000 0.434) 3.042 12.184 ( 4.672 0.000 -0.088) 4.673 12.536 ( -0.054 0.000 -1.151) 1.153 12.541 ( 1.889 0.000 0.273) 1.909 12.850 ( -2.943 0.000 -0.275) 2.956 25.831 ( 1.378 0.000 2.691) 3.024 25.937 ( 5.872 0.000 0.069) 5.872 26.029 ( -1.618 0.000 4.528) 4.809 26.180 ( 2.235 0.000 -2.150) 3.101 26.658 ( 6.942 0.000 -2.281) 7.307 27.322 ( -7.167 0.000 -1.483) 7.318 30.578 ( 5.386 0.000 -0.311) 5.395 31.026 ( 1.849 0.000 -3.224) 3.716 31.242 ( -4.805 0.000 -0.912) 4.891 31.454 ( -4.646 0.000 -1.613) 4.918 66.416 ( 4.850 0.000 1.123) 4.979 67.046 ( -4.473 0.000 8.912) 9.972 67.974 ( 0.331 0.000 0.529) 0.624 68.083 ( 0.516 0.000 -1.308) 1.406 68.136 ( -0.940 0.000 -1.204) 1.528 68.145 ( -0.436 0.000 -1.912) 1.961 68.535 ( 15.021 0.000 -3.634) 15.455 69.848 ( -19.707 0.000 1.567) 19.769======================= Grid point 165 (34/105) =======================q-point: ( 0.33 0.00 0.17)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 0.00e+00 0.00e+00 1.56e-04 1.56e-04 Number of triplets: 275Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 1.378 ( 9.090 0.000 17.348) 19.585 1.422 ( 20.219 0.000 2.521) 20.376 1.834 ( -5.877 0.000 10.800) 12.295 2.287 ( -0.755 0.000 5.032) 5.089 2.498 ( 11.645 0.000 3.026) 12.032 2.673 ( 5.393 0.000 1.707) 5.657 3.437 ( 4.001 0.000 -3.300) 5.186 3.701 ( -4.241 0.000 -2.095) 4.730 3.732 ( 6.065 0.000 4.755) 7.707 3.793 ( 2.095 0.000 -2.853) 3.540 3.957 ( 8.043 0.000 -11.991) 14.439 5.067 ( -23.703 0.000 -2.105) 23.796 11.717 ( 3.226 0.000 0.696) 3.301 11.948 ( -3.963 0.000 0.913) 4.067 12.281 ( 5.259 0.000 -0.148) 5.261 12.516 ( -1.966 0.000 -0.995) 2.203 12.586 ( 2.733 0.000 0.304) 2.750 12.786 ( -3.639 0.000 0.058) 3.639 25.863 ( 1.936 0.000 3.306) 3.831 25.993 ( -2.141 0.000 4.497) 4.981 26.055 ( 6.034 0.000 -1.561) 6.233 26.209 ( 0.811 0.000 -2.504) 2.632 26.780 ( 5.794 0.000 -2.541) 6.327 27.171 ( -8.188 0.000 -0.888) 8.236 30.699 ( 7.086 0.000 -0.384) 7.096 31.074 ( 3.175 0.000 -2.955) 4.337 31.132 ( -6.580 0.000 -0.770) 6.625 31.354 ( -5.593 0.000 -1.924) 5.915 66.527 ( 6.618 0.000 0.676) 6.653 66.945 ( -6.138 0.000 5.189) 8.037 67.990 ( 1.355 0.000 0.588) 1.477 68.094 ( 0.676 0.000 -1.413) 1.566 68.110 ( -1.801 0.000 -0.555) 1.885 68.135 ( -0.605 0.000 -1.806) 1.905 68.802 ( 12.754 0.000 -1.390) 12.830 69.514 ( -15.125 0.000 3.159) 15.451======================= Grid point 166 (35/105) =======================q-point: ( 0.44 0.00 0.17)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 0.00e+00 0.00e+00 1.56e-04 1.56e-04 Number of triplets: 275Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 1.550 ( 8.655 0.000 14.662) 17.026 1.706 ( -7.465 0.000 12.482) 14.544 1.805 ( 18.797 0.000 -0.858) 18.816 2.122 ( -13.681 0.000 -0.997) 13.717 2.699 ( 7.707 0.000 2.966) 8.259 2.763 ( 1.390 0.000 0.281) 1.418 3.521 ( 4.692 0.000 -2.946) 5.540 3.613 ( -4.783 0.000 -2.527) 5.410 3.803 ( 1.948 0.000 1.014) 2.196 3.821 ( 0.306 0.000 -0.626) 0.697 4.205 ( 17.826 0.000 -8.411) 19.710 4.610 ( -23.314 0.000 -4.673) 23.778 11.787 ( 4.001 0.000 1.178) 4.171 11.868 ( -4.297 0.000 1.231) 4.470 12.379 ( 4.855 0.000 -0.388) 4.870 12.462 ( -3.657 0.000 -0.697) 3.723 12.645 ( 3.393 0.000 0.328) 3.409 12.714 ( -3.745 0.000 0.268) 3.755 25.904 ( 2.293 0.000 3.885) 4.511 25.949 ( -2.373 0.000 4.297) 4.909 26.155 ( 4.113 0.000 -2.715) 4.929 26.207 ( -1.247 0.000 -2.865) 3.125 26.890 ( 6.014 0.000 -1.658) 6.238 27.019 ( -7.460 0.000 -0.894) 7.513 30.844 ( 7.846 0.000 -0.488) 7.861 30.994 ( -7.648 0.000 -0.621) 7.673 31.148 ( 4.537 0.000 -2.622) 5.240 31.246 ( -5.489 0.000 -2.267) 5.938 66.665 ( 7.614 0.000 0.955) 7.674 66.813 ( -7.481 0.000 2.433) 7.867 68.025 ( 2.178 0.000 0.425) 2.219 68.069 ( -2.324 0.000 0.012) 2.324 68.108 ( 0.742 0.000 -1.541) 1.710 68.122 ( -0.714 0.000 -1.677) 1.823 69.032 ( 11.513 0.000 1.076) 11.563 69.256 ( -12.151 0.000 2.635) 12.433======================= Grid point 172 (36/105) =======================q-point: ( 0.11 0.11 0.17)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 0.00e+00 0.00e+00 1.56e-04 1.56e-04 Number of triplets: 275Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 0.887 ( -0.500 -0.500 21.473) 21.485 1.200 ( 7.975 7.975 19.146) 22.220 1.875 ( 13.403 13.403 26.353) 32.462 2.067 ( 3.045 3.045 5.431) 6.931 2.070 ( 2.923 2.923 7.240) 8.337 2.691 ( -1.280 -1.280 2.371) 2.983 3.215 ( -3.997 -3.997 -0.599) 5.684 3.629 ( 11.515 11.515 -12.224) 20.362 3.635 ( 1.711 1.711 3.869) 4.564 3.751 ( -4.227 -4.227 -1.696) 6.214 3.895 ( 3.306 3.306 -1.683) 4.969 5.747 ( -12.098 -12.098 -2.625) 17.309 11.643 ( 1.024 1.024 -0.455) 1.518 12.057 ( -0.982 -0.982 -0.050) 1.389 12.124 ( 2.094 2.094 0.095) 2.963 12.484 ( -1.063 -1.063 0.074) 1.504 12.573 ( 2.951 2.951 -0.852) 4.260 12.881 ( -1.430 -1.430 -0.454) 2.072 25.788 ( -0.708 -0.708 1.841) 2.096 25.907 ( 5.040 5.040 1.483) 7.280 25.965 ( -3.924 -3.924 4.710) 7.278 26.251 ( 7.144 7.144 -2.278) 10.356 26.559 ( 3.408 3.408 -0.495) 4.845 27.395 ( -4.063 -4.063 -1.991) 6.081 30.522 ( 2.595 2.595 -0.287) 3.681 31.009 ( 0.864 0.864 -3.333) 3.550 31.289 ( -2.532 -2.532 -1.023) 3.725 31.503 ( -2.332 -2.332 -1.447) 3.601 66.368 ( 2.419 2.419 1.416) 3.703 67.096 ( -2.415 -2.415 11.291) 11.796 67.941 ( -1.543 -1.543 1.030) 2.413 68.100 ( -0.033 -0.033 -2.571) 2.572 68.152 ( 0.047 0.047 -1.639) 1.641 68.165 ( 0.914 0.914 -1.704) 2.139 68.344 ( 10.612 10.612 -3.226) 15.350 70.079 ( -14.804 -14.804 -1.776) 21.011======================= Grid point 173 (37/105) =======================q-point: ( 0.22 0.11 0.17)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 0.00e+00 0.00e+00 1.56e-04 1.56e-04 Number of triplets: 487Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 1.017 ( 13.149 0.108 10.538) 16.851 1.368 ( 9.829 10.482 14.844) 20.660 2.005 ( -3.786 7.755 6.855) 11.021 2.175 ( 14.753 8.434 19.818) 26.106 2.266 ( 11.912 -1.911 0.095) 12.065 2.653 ( -2.238 -0.555 1.759) 2.900 3.201 ( 1.996 -10.369 -0.623) 10.577 3.645 ( -2.899 -5.860 -0.849) 6.593 3.685 ( 0.684 0.490 2.718) 2.845 3.811 ( 5.578 6.573 -8.118) 11.842 3.976 ( 5.775 8.652 -6.766) 12.410 5.449 ( -18.207 -5.788 -2.515) 19.270 11.673 ( 2.100 0.856 0.192) 2.276 12.019 ( -2.824 0.080 0.271) 2.839 12.187 ( 4.135 0.442 0.201) 4.164 12.471 ( -0.495 -2.891 -0.206) 2.941 12.623 ( 2.131 4.361 -0.778) 4.916 12.843 ( -2.443 -0.699 -0.126) 2.544 25.789 ( 0.709 -2.481 1.792) 3.141 25.914 ( -1.677 -6.444 4.303) 7.928 26.021 ( 6.615 6.786 0.632) 9.498 26.335 ( 1.859 10.038 -2.896) 10.611 26.658 ( 6.194 0.238 -1.808) 6.457 27.287 ( -6.829 -3.485 -1.250) 7.768 30.594 ( 4.817 1.708 -0.349) 5.122 31.036 ( 1.937 1.012 -3.145) 3.829 31.218 ( -4.789 -2.513 -1.002) 5.501 31.440 ( -4.094 -1.423 -1.600) 4.620 66.436 ( 4.593 2.016 0.728) 5.068 67.034 ( -3.999 -1.274 7.768) 8.829 67.931 ( 0.386 -2.703 1.195) 2.980 68.087 ( -1.005 -0.891 -2.508) 2.845 68.150 ( -0.274 0.278 -1.358) 1.413 68.168 ( -0.347 2.663 -1.479) 3.066 68.585 ( 12.998 5.107 -2.517) 14.190 69.760 ( -16.646 -8.387 2.594) 18.819======================= Grid point 174 (38/105) =======================q-point: ( 0.33 0.11 0.17)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 0.00e+00 0.00e+00 1.56e-04 1.56e-04 Number of triplets: 487Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 1.315 ( 15.794 0.607 5.565) 16.757 1.585 ( 12.908 9.837 8.733) 18.429 1.911 ( -5.600 7.914 7.389) 12.190 2.322 ( -1.974 3.141 2.853) 4.680 2.516 ( 13.084 1.860 4.151) 13.852 2.668 ( 5.253 -0.478 1.878) 5.599 3.268 ( 4.406 -12.741 -1.942) 13.621 3.555 ( -5.209 -10.387 -2.732) 11.937 3.744 ( 4.079 -0.328 5.534) 6.882 3.864 ( 0.886 4.401 -1.711) 4.804 4.115 ( 8.574 11.917 -11.782) 18.824 5.069 ( -20.916 -0.247 -4.569) 21.411 11.724 ( 3.158 0.693 0.877) 3.350 11.953 ( -3.906 0.455 0.797) 4.012 12.273 ( 4.660 -0.781 0.062) 4.725 12.457 ( -1.111 -3.807 -0.440) 3.990 12.658 ( 1.694 4.982 -0.251) 5.268 12.791 ( -2.825 0.589 0.188) 2.892 25.811 ( 1.450 -3.564 2.017) 4.345 25.890 ( -1.051 -6.599 3.642) 7.610 26.150 ( 6.546 7.967 -0.721) 10.336 26.346 ( -0.298 10.062 -2.178) 10.299 26.772 ( 5.511 -0.729 -2.261) 6.001 27.144 ( -7.825 -2.806 -0.707) 8.343 30.703 ( 6.404 0.463 -0.463) 6.437 31.085 ( 3.210 1.127 -2.843) 4.434 31.109 ( -6.434 -2.336 -0.920) 6.906 31.351 ( -5.053 -0.355 -1.822) 5.383 66.541 ( 6.289 1.420 0.113) 6.448 66.940 ( -5.839 -0.577 4.223) 7.230 67.951 ( 1.632 -2.910 0.914) 3.459 68.064 ( -1.393 -2.040 -1.825) 3.071 68.144 ( -0.319 0.609 -1.232) 1.411 68.156 ( -0.763 2.784 -1.146) 3.106 68.821 ( 11.513 1.986 -0.163) 11.684 69.470 ( -13.472 -4.293 3.757) 14.630======================= Grid point 175 (39/105) =======================q-point: ( 0.44 0.11 0.17)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 0.00e+00 0.00e+00 1.56e-04 1.56e-04 Number of triplets: 487Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 1.574 ( 11.096 3.588 7.787) 14.022 1.744 ( -5.178 4.663 7.802) 10.460 1.903 ( 12.632 8.467 1.716) 15.304 2.166 ( -12.242 4.210 -0.922) 12.979 2.717 ( 7.107 1.732 2.439) 7.711 2.766 ( 2.243 0.287 0.256) 2.276 3.358 ( 4.908 -13.185 -2.787) 14.342 3.455 ( -5.141 -12.411 -2.918) 13.747 3.820 ( 3.302 -0.406 4.478) 5.578 3.861 ( -1.072 2.254 1.515) 2.920 4.329 ( 14.401 10.271 -10.630) 20.637 4.667 ( -20.147 5.057 -7.517) 22.090 11.793 ( 3.981 0.604 1.265) 4.221 11.873 ( -4.290 0.565 1.210) 4.493 12.358 ( 4.020 -2.093 -0.210) 4.537 12.422 ( -2.585 -3.364 -0.437) 4.264 12.693 ( 2.060 4.139 0.173) 4.627 12.738 ( -2.617 2.352 0.315) 3.533 25.841 ( 1.563 -4.479 2.445) 5.337 25.869 ( -1.258 -5.599 3.001) 6.476 26.260 ( 4.666 8.741 -1.791) 10.069 26.325 ( -2.101 9.401 -2.077) 9.854 26.876 ( 5.669 -1.346 -1.470) 6.009 26.998 ( -7.079 -2.073 -0.721) 7.412 30.835 ( 7.235 -0.815 -0.619) 7.307 30.976 ( -7.262 -1.800 -0.785) 7.523 31.159 ( 4.417 1.028 -2.476) 5.167 31.252 ( -5.132 0.534 -2.115) 5.577 66.673 ( 7.267 0.726 0.216) 7.307 66.813 ( -7.166 0.042 1.557) 7.333 67.989 ( 2.233 -2.820 0.246) 3.605 68.031 ( -2.005 -2.676 -0.769) 3.431 68.140 ( -0.040 1.241 -1.154) 1.696 68.144 ( -0.467 2.140 -1.088) 2.446 69.031 ( 10.576 -0.059 2.122) 10.787 69.237 ( -11.116 -1.884 3.438) 11.787======================= Grid point 182 (40/105) =======================q-point: ( 0.22 0.22 0.17)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 0.00e+00 0.00e+00 1.56e-04 1.56e-04 Number of triplets: 275Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 1.143 ( 12.404 12.404 1.614) 17.616 1.566 ( 10.328 10.328 10.314) 17.881 2.184 ( 3.115 3.115 2.876) 5.260 2.237 ( 5.553 5.553 -1.415) 7.980 2.369 ( 10.426 10.426 15.117) 21.117 2.635 ( -0.894 -0.894 1.031) 1.631 3.062 ( -3.722 -3.722 0.952) 5.349 3.504 ( -7.588 -7.588 -2.920) 11.121 3.700 ( 0.952 0.952 4.818) 5.002 3.900 ( 2.393 2.393 -1.548) 3.721 4.159 ( 9.666 9.666 -11.421) 17.813 5.286 ( -10.975 -10.975 -5.781) 16.562 11.699 ( 1.870 1.870 0.748) 2.748 12.008 ( -1.460 -1.460 0.114) 2.067 12.207 ( 1.789 1.789 0.685) 2.622 12.425 ( -1.994 -1.994 -0.207) 2.828 12.698 ( 3.336 3.336 -0.725) 4.774 12.826 ( -0.949 -0.949 0.186) 1.355 25.757 ( -0.797 -0.797 1.445) 1.833 25.826 ( -2.820 -2.820 3.824) 5.525 26.167 ( 8.109 8.109 0.162) 11.469 26.487 ( 4.947 4.947 -3.958) 8.038 26.681 ( 2.668 2.668 -1.175) 3.952 27.195 ( -5.964 -5.964 -0.720) 8.465 30.642 ( 3.263 3.263 -0.468) 4.639 31.066 ( 2.099 2.099 -2.910) 4.157 31.149 ( -4.588 -4.588 -1.134) 6.587 31.400 ( -2.720 -2.720 -1.592) 4.163 66.492 ( 3.836 3.836 -0.282) 5.433 66.994 ( -2.956 -2.956 4.924) 6.459 67.898 ( -0.622 -0.622 1.516) 1.753 68.059 ( -1.790 -1.790 -2.637) 3.656 68.152 ( -0.021 -0.021 -0.907) 0.907 68.200 ( 0.518 0.518 -1.957) 2.090 68.717 ( 8.023 8.023 0.019) 11.346 69.566 ( -10.872 -10.872 4.204) 15.940======================= Grid point 183 (41/105) =======================q-point: ( 0.33 0.22 0.17)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 0.00e+00 0.00e+00 1.56e-04 1.56e-04 Number of triplets: 487Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 1.434 ( 16.193 11.318 -3.148) 20.006 1.769 ( 10.644 9.536 6.142) 15.555 2.115 ( -5.081 12.052 1.680) 13.186 2.379 ( -0.335 2.367 -2.370) 3.367 2.550 ( 10.499 0.071 2.029) 10.693 2.678 ( 6.170 2.918 4.571) 8.214 3.048 ( 1.608 -9.139 -0.203) 9.281 3.359 ( -7.530 -9.661 -3.259) 12.675 3.732 ( 2.500 -0.615 5.946) 6.479 3.912 ( -0.964 0.554 2.301) 2.556 4.337 ( 9.047 10.611 -12.403) 18.662 5.040 ( -14.229 -3.150 -9.051) 17.155 11.746 ( 2.978 1.626 1.254) 3.617 11.961 ( -3.256 0.230 0.482) 3.300 12.252 ( 2.714 -1.272 0.725) 3.084 12.389 ( -1.834 -3.261 -0.160) 3.744 12.749 ( 2.046 4.283 -0.344) 4.759 12.809 ( -0.792 1.252 0.391) 1.533 25.756 ( 0.515 -2.005 1.348) 2.470 25.794 ( -0.844 -3.180 2.616) 4.203 26.319 ( 7.414 9.124 -0.892) 11.791 26.528 ( 0.136 8.204 -2.908) 8.705 26.756 ( 4.411 -0.799 -1.522) 4.734 27.069 ( -6.820 -4.794 -0.245) 8.340 30.718 ( 4.592 1.151 -0.661) 4.780 31.047 ( -5.836 -3.951 -1.163) 7.143 31.116 ( 3.148 2.064 -2.552) 4.548 31.338 ( -3.675 -1.057 -1.652) 4.166 66.581 ( 5.285 2.659 -1.367) 6.072 66.919 ( -4.879 -1.712 1.649) 5.427 67.905 ( 1.181 -1.678 1.209) 2.382 68.021 ( -2.056 -2.310 -2.011) 3.689 68.152 ( 0.067 0.234 -0.730) 0.770 68.195 ( -0.885 1.026 -1.591) 2.089 68.875 ( 8.272 3.547 2.730) 9.405 69.366 ( -9.796 -6.120 5.207) 12.670======================= Grid point 184 (42/105) =======================q-point: ( 0.44 0.22 0.17)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 0.00e+00 0.00e+00 1.56e-04 1.56e-04 Number of triplets: 487Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 1.717 ( 12.558 11.290 -1.555) 16.959 1.890 ( -3.151 10.183 1.669) 10.790 2.083 ( 6.318 9.567 0.287) 11.468 2.262 ( -9.307 5.297 -2.166) 10.925 2.739 ( 7.048 -0.735 -1.538) 7.252 2.783 ( 2.590 1.982 1.292) 3.508 3.107 ( 4.464 -11.852 -1.723) 12.782 3.218 ( -6.885 -11.274 -2.792) 13.502 3.795 ( 3.927 -1.797 6.256) 7.602 3.869 ( -3.343 -1.254 4.937) 6.093 4.523 ( 10.849 9.096 -12.368) 18.799 4.763 ( -13.931 4.069 -11.411) 18.462 11.812 ( 3.857 1.409 1.389) 4.335 11.889 ( -4.064 1.075 1.062) 4.336 12.305 ( 2.645 -3.267 0.434) 4.226 12.351 ( -2.175 -3.847 0.081) 4.420 12.779 ( 1.106 4.393 0.061) 4.531 12.795 ( -0.712 3.322 0.338) 3.415 25.770 ( 0.804 -2.633 1.314) 3.051 25.783 ( -0.524 -2.996 1.684) 3.477 26.441 ( 5.000 9.407 -1.855) 10.814 26.509 ( -2.153 9.072 -2.312) 9.606 26.842 ( 4.687 -2.163 -0.958) 5.250 26.943 ( -6.016 -3.473 -0.254) 6.951 30.817 ( 5.617 -0.988 -0.884) 5.771 30.931 ( -6.127 -2.748 -1.069) 6.800 31.185 ( 3.891 1.552 -2.158) 4.712 31.262 ( -4.093 0.466 -1.837) 4.510 66.692 ( 6.166 1.212 -1.759) 6.526 66.812 ( -6.116 -0.302 -0.799) 6.176 67.938 ( 2.101 -2.329 0.328) 3.154 67.980 ( -2.227 -2.535 -0.891) 3.489 68.158 ( 0.586 0.575 -0.781) 1.133 68.174 ( -1.080 0.933 -1.073) 1.786 69.032 ( 8.107 0.215 4.697) 9.372 69.191 ( -8.542 -2.712 5.471) 10.500======================= Grid point 192 (43/105) =======================q-point: ( 0.33 0.33 0.17)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 0.00e+00 0.00e+00 1.56e-04 1.56e-04 Number of triplets: 275Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 1.707 ( 15.719 15.719 -8.058) 23.645 1.954 ( 9.472 9.472 3.381) 13.816 2.278 ( 1.801 1.801 -0.195) 2.555 2.464 ( 5.804 5.804 -7.193) 10.914 2.500 ( -1.246 -1.246 -2.105) 2.745 2.771 ( 5.003 5.003 3.446) 7.871 2.930 ( -3.205 -3.205 -0.285) 4.541 3.186 ( -8.434 -8.434 -3.802) 12.519 3.731 ( 0.708 0.708 7.001) 7.073 3.891 ( -2.546 -2.546 5.175) 6.305 4.517 ( 8.306 8.306 -12.577) 17.209 4.946 ( -6.356 -6.356 -12.116) 15.086 11.787 ( 2.698 2.698 1.474) 4.091 11.954 ( -1.257 -1.257 0.263) 1.797 12.233 ( -0.440 -0.440 1.484) 1.610 12.330 ( -2.888 -2.888 0.270) 4.094 12.817 ( 2.677 2.677 -0.174) 3.790 12.836 ( 1.409 1.409 0.391) 2.030 25.736 ( -0.214 -0.214 1.100) 1.140 25.760 ( -0.831 -0.831 0.956) 1.515 26.484 ( 7.713 7.713 -1.691) 11.038 26.643 ( 3.264 3.264 -3.266) 5.655 26.754 ( 1.118 1.118 -0.659) 1.713 26.969 ( -5.348 -5.348 0.233) 7.567 30.750 ( 2.163 2.163 -0.902) 3.189 30.963 ( -4.594 -4.594 -1.283) 6.623 31.162 ( 2.646 2.646 -2.178) 4.330 31.309 ( -1.881 -1.881 -1.566) 3.087 66.641 ( 3.624 3.624 -3.116) 5.998 66.872 ( -3.195 -3.195 -1.474) 4.752 67.890 ( 0.093 0.093 1.158) 1.165 67.977 ( -2.218 -2.218 -1.479) 3.468 68.155 ( 0.226 0.226 -0.511) 0.603 68.198 ( -0.551 -0.551 -1.458) 1.654 68.952 ( 4.377 4.377 5.665) 8.390 69.248 ( -5.975 -5.975 6.801) 10.847======================= Grid point 193 (44/105) =======================q-point: ( 0.44 0.33 0.17)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 0.00e+00 0.00e+00 1.56e-04 1.56e-04 Number of triplets: 487Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 1.984 ( 11.878 15.411 -6.486) 20.510 2.101 ( 2.787 10.331 -0.403) 10.708 2.255 ( 0.136 7.749 -2.365) 8.103 2.362 ( -7.519 5.614 -4.987) 10.626 2.689 ( 9.959 -3.846 -5.243) 11.894 2.812 ( -2.165 0.196 -2.107) 3.027 2.927 ( 3.297 -6.790 -1.599) 7.715 3.034 ( -7.181 -8.134 -3.546) 11.415 3.763 ( 2.629 -1.300 7.516) 8.068 3.827 ( -3.727 -2.779 6.927) 8.342 4.666 ( 7.431 5.756 -12.821) 15.897 4.809 ( -7.519 0.773 -13.066) 15.095 11.847 ( 3.414 2.191 1.262) 4.249 11.911 ( -3.018 1.015 0.662) 3.253 12.242 ( 1.315 -3.014 1.501) 3.615 12.279 ( -2.419 -3.579 0.908) 4.414 12.852 ( 1.003 3.043 0.082) 3.205 12.856 ( 0.508 2.799 0.213) 2.852 25.741 ( 0.535 -0.570 0.435) 0.895 25.750 ( -0.388 -0.742 0.198) 0.860 26.604 ( 4.513 7.242 -2.414) 8.868 26.657 ( -1.155 6.132 -2.719) 6.806 26.800 ( 3.205 -1.993 -0.297) 3.785 26.873 ( -4.468 -3.637 0.270) 5.768 30.803 ( 3.345 -0.397 -1.116) 3.549 30.877 ( -4.302 -2.732 -1.256) 5.249 31.215 ( 2.795 1.554 -1.838) 3.689 31.267 ( -2.517 -0.035 -1.621) 2.994 66.718 ( 4.226 1.445 -4.177) 6.114 66.800 ( -4.171 -0.960 -3.694) 5.654 67.905 ( 1.355 -1.055 0.571) 1.810 67.937 ( -1.946 -1.877 -0.457) 2.742 68.163 ( 0.680 0.138 -0.597) 0.915 68.181 ( -1.026 -0.144 -0.978) 1.424 69.041 ( 4.850 0.757 7.469) 8.938 69.139 ( -5.355 -2.565 7.767) 9.776======================= Grid point 202 (45/105) =======================q-point: ( 0.44 0.44 0.17)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 0.00e+00 0.00e+00 1.56e-04 1.56e-04 Number of triplets: 275Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 2.242 ( 7.946 7.946 -4.132) 11.972 2.246 ( 4.793 4.793 -0.355) 6.788 2.353 ( 4.743 4.743 -5.083) 8.416 2.455 ( -0.715 -0.715 -5.005) 5.106 2.663 ( 4.624 4.624 -10.298) 12.199 2.794 ( -3.898 -3.898 -8.729) 10.325 2.826 ( -1.818 -1.818 -1.315) 2.887 2.893 ( -6.390 -6.390 -4.261) 9.991 3.753 ( 0.364 0.364 8.209) 8.225 3.777 ( -2.079 -2.079 8.031) 8.552 4.751 ( 3.338 3.338 -12.849) 13.688 4.799 ( -1.647 -1.647 -13.097) 13.303 11.891 ( 2.156 2.156 0.740) 3.137 11.919 ( -0.493 -0.493 0.324) 0.769 12.203 ( -0.648 -0.648 2.311) 2.486 12.220 ( -2.256 -2.256 1.899) 3.713 12.893 ( 1.154 1.154 0.119) 1.636 12.894 ( 0.997 0.997 0.096) 1.413 25.740 ( 0.234 0.234 -0.455) 0.563 25.744 ( -0.142 -0.142 -0.615) 0.647 26.709 ( 3.539 3.539 -2.696) 5.685 26.735 ( 1.461 1.461 -3.005) 3.647 26.776 ( 0.166 0.166 0.442) 0.501 26.811 ( -2.697 -2.697 0.334) 3.829 30.805 ( 0.723 0.723 -1.262) 1.624 30.831 ( -1.933 -1.933 -1.313) 3.033 31.242 ( 1.206 1.206 -1.613) 2.347 31.260 ( -0.656 -0.656 -1.537) 1.795 66.747 ( 1.549 1.549 -5.829) 6.227 66.776 ( -1.450 -1.450 -5.703) 6.061 67.897 ( 0.161 0.161 0.608) 0.650 67.909 ( -1.074 -1.074 0.197) 1.531 68.166 ( 0.244 0.244 -0.582) 0.677 68.174 ( -0.461 -0.461 -0.749) 0.993 69.062 ( 1.391 1.391 9.186) 9.394 69.095 ( -2.024 -2.024 9.245) 9.678======================= Grid point 243 (46/105) =======================q-point: ( 0.00 0.00 0.25)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 0.00e+00 0.00e+00 1.56e-04 1.56e-04 Number of triplets: 90Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 1.493 ( -0.000 -0.000 22.186) 22.186 1.493 ( 0.000 -0.000 22.186) 22.186 2.186 ( 0.000 0.000 32.256) 32.256 2.195 ( 0.000 0.000 9.793) 9.793 2.195 ( 0.000 0.000 9.793) 9.793 2.788 ( 0.000 0.000 3.944) 3.944 3.219 ( -0.000 -0.000 -5.910) 5.910 3.219 ( -0.000 0.000 -5.910) 5.910 3.706 ( 0.000 0.000 6.580) 6.580 3.804 ( 0.000 0.000 -1.808) 1.808 3.804 ( 0.000 0.000 -1.808) 1.808 5.861 ( 0.000 0.000 -10.328) 10.328 11.601 ( -0.000 -0.000 -1.142) 1.142 12.074 ( -0.000 -0.000 -0.097) 0.097 12.074 ( 0.000 0.000 -0.097) 0.097 12.510 ( -0.000 0.000 0.234) 0.234 12.510 ( -0.000 -0.000 0.234) 0.234 12.896 ( 0.000 0.000 -0.841) 0.841 25.853 ( 0.000 0.000 2.854) 2.854 25.853 ( -0.000 -0.000 2.854) 2.854 26.155 ( -0.000 0.000 4.732) 4.732 26.155 ( 0.000 0.000 4.732) 4.732 26.478 ( 0.000 0.000 0.222) 0.222 27.414 ( -0.000 -0.000 -3.375) 3.375 30.463 ( -0.000 -0.000 -0.293) 0.293 30.918 ( 0.000 0.000 -4.004) 4.004 31.315 ( 0.000 0.000 -1.214) 1.214 31.523 ( 0.000 0.000 -1.616) 1.616 66.363 ( 0.000 0.000 2.324) 2.324 67.510 ( 0.000 0.000 19.893) 19.893 67.991 ( 0.000 0.000 0.025) 0.025 68.046 ( 0.000 0.000 -1.391) 1.391 68.046 ( 0.000 0.000 -1.391) 1.391 68.110 ( 0.000 0.000 -2.380) 2.380 68.110 ( -0.000 -0.000 -2.380) 2.380 70.142 ( 0.000 0.000 -17.810) 17.810======================= Grid point 244 (47/105) =======================q-point: ( 0.11 0.00 0.25)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 0.00e+00 0.00e+00 1.56e-04 1.56e-04 Number of triplets: 270Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 1.419 ( -5.354 0.000 22.756) 23.378 1.526 ( 3.321 0.000 21.566) 21.821 2.181 ( -1.535 0.000 10.067) 10.183 2.211 ( 2.899 0.000 8.240) 8.735 2.302 ( 9.040 0.000 25.670) 27.215 2.765 ( -2.334 0.000 3.572) 4.267 3.235 ( 1.621 0.000 -5.819) 6.041 3.287 ( 6.526 0.000 -7.364) 9.840 3.726 ( 2.017 0.000 6.168) 6.490 3.786 ( -1.933 0.000 -1.967) 2.758 3.806 ( 0.149 0.000 -1.603) 1.610 5.737 ( -12.409 0.000 -9.108) 15.393 11.618 ( 1.678 0.000 -0.834) 1.874 12.062 ( -1.282 0.000 0.071) 1.284 12.104 ( 2.936 0.000 -0.202) 2.943 12.515 ( 0.432 0.000 -0.141) 0.454 12.519 ( 0.968 0.000 0.250) 1.000 12.882 ( -1.378 0.000 -0.689) 1.541 25.863 ( 1.068 0.000 3.027) 3.210 25.878 ( 2.466 0.000 2.136) 3.262 26.147 ( -0.790 0.000 4.788) 4.853 26.162 ( 0.634 0.000 3.346) 3.406 26.521 ( 4.166 0.000 -0.352) 4.181 27.379 ( -3.556 0.000 -3.039) 4.678 30.491 ( 2.881 0.000 -0.309) 2.898 30.927 ( 0.947 0.000 -3.925) 4.038 31.291 ( -2.447 0.000 -1.170) 2.713 31.495 ( -2.830 0.000 -1.663) 3.283 66.382 ( 1.994 0.000 2.002) 2.825 67.403 ( -8.690 0.000 14.679) 17.058 67.984 ( -0.266 0.000 0.358) 0.446 68.048 ( 0.224 0.000 -1.420) 1.438 68.107 ( 0.342 0.000 -2.105) 2.133 68.108 ( -0.170 0.000 -2.349) 2.355 68.223 ( 14.386 0.000 1.221) 14.438 70.032 ( -10.507 0.000 -14.001) 17.505======================= Grid point 245 (48/105) =======================q-point: ( 0.22 0.00 0.25)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 0.00e+00 0.00e+00 1.56e-04 1.56e-04 Number of triplets: 270Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 1.378 ( 2.593 0.000 17.628) 17.817 1.614 ( 5.598 0.000 19.974) 20.744 2.137 ( -3.004 0.000 10.870) 11.278 2.288 ( 4.192 0.000 0.537) 4.226 2.474 ( 7.474 0.000 16.414) 18.035 2.714 ( -1.794 0.000 4.191) 4.559 3.281 ( 3.152 0.000 -5.546) 6.379 3.443 ( 9.025 0.000 -9.945) 13.430 3.732 ( -3.612 0.000 -2.412) 4.343 3.780 ( 3.407 0.000 4.191) 5.401 3.810 ( 0.475 0.000 0.057) 0.479 5.415 ( -20.280 0.000 -7.119) 21.493 11.664 ( 3.072 0.000 -0.061) 3.072 12.026 ( -2.478 0.000 0.516) 2.531 12.179 ( 4.645 0.000 -0.331) 4.657 12.518 ( -0.334 0.000 -0.680) 0.758 12.547 ( 1.925 0.000 0.292) 1.947 12.844 ( -2.541 0.000 -0.324) 2.562 25.893 ( 1.969 0.000 3.483) 4.001 25.942 ( 4.035 0.000 0.450) 4.060 26.125 ( -1.541 0.000 4.912) 5.148 26.174 ( 0.507 0.000 1.090) 1.202 26.621 ( 5.764 0.000 -1.557) 5.970 27.283 ( -6.286 0.000 -2.263) 6.682 30.571 ( 5.321 0.000 -0.358) 5.333 30.956 ( 2.119 0.000 -3.700) 4.263 31.223 ( -4.660 0.000 -1.051) 4.777 31.419 ( -4.928 0.000 -1.843) 5.261 66.440 ( 4.051 0.000 1.189) 4.222 67.227 ( -9.434 0.000 8.701) 12.833 67.984 ( 0.283 0.000 0.302) 0.414 68.054 ( 0.412 0.000 -1.504) 1.560 68.103 ( -0.329 0.000 -2.260) 2.284 68.106 ( -0.430 0.000 -1.951) 1.998 68.529 ( 16.327 0.000 3.123) 16.623 69.788 ( -13.706 0.000 -6.680) 15.247======================= Grid point 246 (49/105) =======================q-point: ( 0.33 0.00 0.25)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 0.00e+00 0.00e+00 1.56e-04 1.56e-04 Number of triplets: 270Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 1.528 ( 12.217 0.000 8.084) 14.649 1.732 ( 6.504 0.000 17.922) 19.065 2.066 ( -4.349 0.000 12.152) 12.907 2.289 ( -5.965 0.000 -2.682) 6.540 2.592 ( 6.650 0.000 2.560) 7.126 2.740 ( 3.431 0.000 5.907) 6.831 3.354 ( 4.429 0.000 -5.094) 6.750 3.610 ( 7.763 0.000 -11.202) 13.630 3.650 ( -4.815 0.000 -3.053) 5.701 3.802 ( -0.506 0.000 -3.286) 3.325 3.891 ( 8.194 0.000 6.393) 10.393 4.986 ( -23.776 0.000 -5.435) 24.390 11.732 ( 3.977 0.000 0.802) 4.057 11.968 ( -3.465 0.000 1.059) 3.623 12.274 ( 5.111 0.000 -0.439) 5.130 12.498 ( -1.851 0.000 -0.865) 2.043 12.592 ( 2.780 0.000 0.347) 2.802 12.787 ( -3.315 0.000 0.058) 3.315 25.937 ( 2.569 0.000 4.063) 4.807 26.025 ( 4.397 0.000 -1.373) 4.607 26.089 ( -2.188 0.000 4.990) 5.449 26.177 ( -0.356 0.000 -0.808) 0.883 26.734 ( 6.081 0.000 -1.992) 6.399 27.147 ( -7.683 0.000 -1.518) 7.832 30.691 ( 6.986 0.000 -0.441) 7.000 31.010 ( 3.537 0.000 -3.361) 4.879 31.115 ( -6.409 0.000 -0.886) 6.470 31.313 ( -5.960 0.000 -2.154) 6.338 66.538 ( 6.210 0.000 0.361) 6.221 67.041 ( -9.873 0.000 4.190) 10.725 67.997 ( 1.132 0.000 0.046) 1.133 68.064 ( 0.537 0.000 -1.633) 1.719 68.089 ( -1.239 0.000 -1.557) 1.990 68.095 ( -0.463 0.000 -2.126) 2.176 68.827 ( 14.457 0.000 4.007) 15.002 69.535 ( -12.396 0.000 -0.745) 12.418======================= Grid point 247 (50/105) =======================q-point: ( 0.44 0.00 0.25)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 0.00e+00 0.00e+00 1.56e-04 1.56e-04 Number of triplets: 270Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 1.804 ( 15.485 0.000 1.066) 15.521 1.857 ( 6.326 0.000 15.801) 17.020 1.971 ( -5.505 0.000 13.831) 14.887 2.089 ( -13.475 0.000 -2.027) 13.626 2.722 ( 5.667 0.000 -1.470) 5.855 2.780 ( -0.155 0.000 1.256) 1.266 3.448 ( 5.232 0.000 -4.487) 6.892 3.551 ( -5.379 0.000 -3.779) 6.574 3.723 ( 4.095 0.000 -8.012) 8.998 3.779 ( -1.967 0.000 -4.803) 5.191 4.134 ( 17.171 0.000 1.650) 17.250 4.529 ( -23.039 0.000 -2.904) 23.221 11.813 ( 4.316 0.000 1.364) 4.526 11.895 ( -4.116 0.000 1.426) 4.356 12.369 ( 4.607 0.000 -0.602) 4.646 12.447 ( -3.414 0.000 -0.782) 3.502 12.652 ( 3.387 0.000 0.376) 3.408 12.720 ( -3.596 0.000 0.302) 3.609 25.989 ( 2.791 0.000 4.581) 5.364 26.042 ( -2.639 0.000 4.902) 5.567 26.103 ( 3.540 0.000 -2.446) 4.303 26.156 ( -1.911 0.000 -2.187) 2.904 26.857 ( 6.812 0.000 -1.571) 6.991 26.997 ( -7.682 0.000 -1.238) 7.781 30.833 ( 7.711 0.000 -0.560) 7.732 30.981 ( -7.484 0.000 -0.713) 7.518 31.092 ( 4.943 0.000 -2.958) 5.761 31.197 ( -5.892 0.000 -2.541) 6.417 66.678 ( 8.277 0.000 0.194) 8.279 66.852 ( -9.668 0.000 1.342) 9.761 68.026 ( 1.735 0.000 -0.399) 1.780 68.060 ( -1.750 0.000 -0.984) 2.008 68.074 ( 0.584 0.000 -1.793) 1.885 68.086 ( -0.555 0.000 -1.964) 2.041 69.083 ( 12.332 0.000 4.097) 12.995 69.309 ( -11.444 0.000 2.720) 11.762======================= Grid point 253 (51/105) =======================q-point: ( 0.11 0.11 0.25)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 0.00e+00 0.00e+00 1.56e-04 1.56e-04 Number of triplets: 270Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 1.345 ( -4.737 -4.737 23.636) 24.567 1.581 ( 4.304 4.304 19.024) 19.974 2.190 ( -0.059 -0.059 6.701) 6.701 2.208 ( 1.049 1.049 8.380) 8.510 2.386 ( 7.293 7.293 22.586) 24.830 2.745 ( -2.033 -2.033 3.299) 4.376 3.165 ( -2.549 -2.549 -4.405) 5.692 3.421 ( 8.987 8.987 -9.405) 15.811 3.697 ( -4.396 -4.396 -1.208) 6.333 3.753 ( 1.144 1.144 5.244) 5.488 3.865 ( 3.023 3.023 -1.608) 4.568 5.628 ( -10.957 -10.957 -8.539) 17.692 11.633 ( 1.594 1.594 -0.530) 2.316 12.056 ( -0.910 -0.910 -0.021) 1.288 12.124 ( 2.308 2.308 -0.008) 3.264 12.485 ( -1.252 -1.252 0.026) 1.770 12.564 ( 2.604 2.604 -0.197) 3.687 12.871 ( -1.136 -1.136 -0.531) 1.692 25.833 ( -0.959 -0.959 2.558) 2.895 25.942 ( 4.463 4.463 2.108) 6.655 26.063 ( -3.876 -3.876 5.034) 7.442 26.255 ( 4.475 4.475 1.845) 6.592 26.548 ( 2.843 2.843 -0.573) 4.062 27.346 ( -3.403 -3.403 -2.729) 5.533 30.516 ( 2.548 2.548 -0.334) 3.618 30.937 ( 1.021 1.021 -3.838) 4.101 31.267 ( -2.517 -2.517 -1.156) 3.743 31.471 ( -2.425 -2.425 -1.699) 3.828 66.399 ( 1.772 1.772 1.642) 2.996 67.333 ( -6.401 -6.401 11.906) 14.957 67.962 ( -0.995 -0.995 1.092) 1.781 68.050 ( -0.457 -0.457 -2.364) 2.451 68.114 ( 0.303 0.303 -2.237) 2.278 68.121 ( 0.732 0.732 -2.564) 2.765 68.343 ( 11.488 11.488 2.976) 16.516 69.940 ( -8.888 -8.888 -10.931) 16.658======================= Grid point 254 (52/105) =======================q-point: ( 0.22 0.11 0.25)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 0.00e+00 0.00e+00 1.56e-04 1.56e-04 Number of triplets: 486Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 1.316 ( 2.924 -3.978 18.433) 19.083 1.681 ( 6.028 5.291 16.263) 18.133 2.151 ( -3.148 2.006 7.586) 8.454 2.277 ( 4.700 -1.165 1.281) 5.009 2.520 ( 4.947 3.781 12.869) 14.296 2.705 ( -0.690 -0.638 4.980) 5.068 3.154 ( 1.229 -7.637 -4.112) 8.760 3.596 ( 7.712 8.934 -10.030) 15.488 3.600 ( -4.213 -6.873 -3.474) 8.778 3.797 ( 3.193 0.794 6.567) 7.346 3.912 ( 1.974 6.390 -2.001) 6.980 5.340 ( -18.350 -7.663 -7.675) 21.315 11.677 ( 2.931 1.370 0.219) 3.242 12.025 ( -2.288 -0.232 0.315) 2.322 12.188 ( 4.076 1.020 -0.004) 4.202 12.466 ( -0.817 -2.820 -0.244) 2.946 12.613 ( 2.366 4.097 -0.287) 4.740 12.840 ( -2.043 -0.398 -0.159) 2.087 25.831 ( 0.629 -3.167 2.248) 3.935 26.004 ( -2.421 -6.220 4.576) 8.093 26.038 ( 5.362 6.636 1.186) 8.614 26.313 ( 1.581 7.912 0.413) 8.079 26.627 ( 5.078 0.765 -1.387) 5.319 27.254 ( -6.020 -2.984 -1.997) 7.009 30.587 ( 4.712 1.609 -0.414) 4.997 30.968 ( 2.240 1.212 -3.585) 4.398 31.197 ( -4.736 -2.649 -1.117) 5.541 31.406 ( -4.279 -1.390 -1.815) 4.852 66.450 ( 3.644 1.141 0.723) 3.886 67.187 ( -8.491 -4.008 7.093) 11.767 67.955 ( 0.201 -1.909 1.189) 2.258 68.038 ( -0.612 -1.455 -2.254) 2.752 68.115 ( -0.134 0.766 -2.153) 2.290 68.129 ( 0.058 1.618 -2.469) 2.952 68.602 ( 14.373 7.130 4.181) 16.580 69.732 ( -11.813 -5.498 -4.757) 13.871======================= Grid point 255 (53/105) =======================q-point: ( 0.33 0.11 0.25)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 0.00e+00 0.00e+00 1.56e-04 1.56e-04 Number of triplets: 486Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 1.463 ( 11.568 -3.817 9.719) 15.583 1.810 ( 7.246 5.644 13.023) 15.936 2.072 ( -5.179 1.450 8.297) 9.888 2.306 ( -4.079 1.266 -2.245) 4.825 2.588 ( 5.330 -0.866 0.575) 5.431 2.749 ( 3.566 1.178 6.320) 7.351 3.203 ( 3.576 -10.736 -4.540) 12.193 3.493 ( -5.662 -10.887 -3.454) 12.748 3.750 ( 6.408 9.410 -9.380) 14.751 3.869 ( 3.192 0.779 5.858) 6.717 3.962 ( 5.126 8.292 -3.201) 10.260 4.948 ( -21.818 -3.898 -6.898) 23.212 11.743 ( 3.820 1.072 1.015) 4.095 11.970 ( -3.321 0.178 0.905) 3.447 12.272 ( 4.444 -0.241 -0.150) 4.453 12.448 ( -1.266 -3.488 -0.493) 3.743 12.655 ( 2.133 4.686 -0.044) 5.149 12.795 ( -2.552 0.829 0.198) 2.691 25.854 ( 1.639 -4.824 2.086) 5.505 25.964 ( -1.882 -7.083 3.654) 8.189 26.142 ( 5.242 8.216 0.014) 9.746 26.322 ( -0.514 9.163 -0.243) 9.181 26.732 ( 5.724 -0.238 -1.775) 5.998 27.123 ( -7.345 -2.381 -1.282) 7.827 30.693 ( 6.239 0.270 -0.560) 6.270 31.024 ( 3.626 1.405 -3.194) 5.032 31.089 ( -6.332 -2.611 -1.050) 6.929 31.312 ( -5.323 -0.148 -2.017) 5.694 66.540 ( 5.690 0.206 -0.264) 5.699 67.014 ( -9.388 -2.822 2.950) 10.238 67.967 ( 0.983 -2.290 0.653) 2.576 68.027 ( -0.624 -2.364 -1.785) 3.027 68.111 ( -0.179 1.102 -2.001) 2.292 68.124 ( -0.455 1.992 -2.113) 2.939 68.869 ( 13.143 4.159 4.988) 14.660 69.511 ( -10.939 -2.359 0.548) 11.204======================= Grid point 256 (54/105) =======================q-point: ( 0.44 0.11 0.25)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 0.00e+00 0.00e+00 1.56e-04 1.56e-04 Number of triplets: 486Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 1.712 ( 13.048 -3.921 5.674) 14.758 1.911 ( -4.241 -1.083 8.498) 9.559 1.991 ( 3.970 5.983 6.896) 9.955 2.154 ( -9.735 4.632 0.787) 10.809 2.716 ( 6.108 -0.956 -2.638) 6.722 2.784 ( -0.667 0.301 0.669) 0.992 3.285 ( 4.861 -12.234 -4.532) 13.923 3.385 ( -5.487 -12.238 -4.020) 14.001 3.838 ( 3.159 7.196 -4.411) 9.012 3.880 ( -1.242 5.407 -0.386) 5.561 4.169 ( 15.605 4.030 -3.270) 16.445 4.529 ( -21.069 0.028 -5.441) 21.760 11.820 ( 4.171 0.769 1.463) 4.486 11.900 ( -3.983 0.484 1.387) 4.245 12.352 ( 3.760 -1.624 -0.366) 4.112 12.413 ( -2.471 -2.929 -0.530) 3.869 12.697 ( 2.328 3.971 0.250) 4.609 12.745 ( -2.603 2.424 0.353) 3.575 25.890 ( 2.013 -6.027 2.247) 6.740 25.928 ( -1.942 -6.851 2.790) 7.648 26.233 ( 4.092 9.103 -0.779) 10.011 26.295 ( -2.333 9.399 -0.774) 9.715 26.848 ( 6.451 -0.941 -1.361) 6.659 26.981 ( -7.310 -1.672 -1.018) 7.568 30.822 ( 7.043 -1.107 -0.751) 7.169 30.959 ( -7.099 -2.131 -0.930) 7.470 31.106 ( 4.855 1.367 -2.738) 5.739 31.207 ( -5.503 0.858 -2.323) 6.034 66.669 ( 7.738 -0.864 -0.619) 7.810 66.833 ( -9.185 -1.894 0.328) 9.384 67.990 ( 1.264 -2.622 -0.185) 2.917 68.012 ( -0.962 -2.788 -1.079) 3.141 68.110 ( 0.076 1.560 -1.847) 2.418 68.115 ( -0.442 1.996 -1.843) 2.753 69.103 ( 11.291 1.980 5.084) 12.540 69.309 ( -10.350 0.001 3.776) 11.017======================= Grid point 263 (55/105) =======================q-point: ( 0.22 0.22 0.25)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 0.00e+00 0.00e+00 1.56e-04 1.56e-04 Number of triplets: 270Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 1.301 ( 3.453 3.453 13.433) 14.293 1.791 ( 6.161 6.161 12.088) 14.901 2.215 ( 1.592 1.592 -0.761) 2.377 2.250 ( 0.956 0.956 3.668) 3.909 2.555 ( -1.259 -1.259 2.380) 2.972 2.722 ( 3.022 3.022 8.554) 9.562 3.044 ( -3.536 -3.536 -2.750) 5.707 3.439 ( -8.246 -8.246 -3.526) 12.183 3.782 ( 8.381 8.381 -9.731) 15.336 3.822 ( 1.840 1.840 7.095) 7.557 4.022 ( 5.138 5.138 -3.159) 7.924 5.133 ( -13.508 -13.508 -8.967) 21.103 11.715 ( 2.550 2.550 0.868) 3.709 12.011 ( -1.364 -1.364 0.150) 1.934 12.219 ( 2.160 2.160 0.533) 3.101 12.420 ( -2.023 -2.023 -0.275) 2.874 12.687 ( 3.509 3.509 -0.371) 4.976 12.830 ( -0.616 -0.616 0.186) 0.891 25.789 ( -1.213 -1.213 1.672) 2.395 25.908 ( -3.810 -3.810 4.211) 6.839 26.173 ( 7.132 7.132 0.433) 10.095 26.437 ( 4.510 4.510 -1.191) 6.489 26.657 ( 2.643 2.643 -1.172) 3.917 27.173 ( -5.268 -5.268 -1.347) 7.571 30.632 ( 3.064 3.064 -0.584) 4.372 31.003 ( 2.478 2.478 -3.255) 4.784 31.125 ( -4.700 -4.700 -1.247) 6.763 31.366 ( -2.717 -2.717 -1.769) 4.231 66.485 ( 2.475 2.475 -0.487) 3.533 67.081 ( -6.763 -6.763 3.492) 10.182 67.930 ( -0.626 -0.626 1.638) 1.862 68.009 ( -1.445 -1.445 -2.206) 3.006 68.124 ( 0.246 0.246 -1.919) 1.950 68.151 ( 0.563 0.563 -2.974) 3.078 68.776 ( 10.237 10.237 5.826) 15.605 69.600 ( -7.616 -7.616 -0.510) 10.783======================= Grid point 264 (56/105) =======================q-point: ( 0.33 0.22 0.25)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 0.00e+00 0.00e+00 1.56e-04 1.56e-04 Number of triplets: 486Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 1.452 ( 11.606 3.577 5.241) 13.228 1.915 ( 6.360 5.606 8.286) 11.854 2.147 ( -5.479 6.309 1.142) 8.433 2.320 ( 0.114 -0.060 -2.542) 2.545 2.538 ( 3.038 -4.567 -2.488) 6.023 2.784 ( 2.236 1.919 4.283) 5.199 3.017 ( 0.461 -8.010 -2.884) 8.526 3.287 ( -7.524 -10.227 -3.863) 13.271 3.866 ( 2.751 0.970 6.255) 6.902 3.908 ( 4.357 5.027 -3.307) 7.429 4.124 ( 6.092 8.068 -7.670) 12.690 4.840 ( -16.377 -7.151 -10.154) 20.554 11.773 ( 3.377 2.024 1.449) 4.196 11.972 ( -2.641 -0.169 0.525) 2.698 12.266 ( 2.582 -0.295 0.680) 2.687 12.386 ( -1.665 -2.900 -0.208) 3.351 12.744 ( 2.421 4.313 -0.167) 4.949 12.817 ( -0.693 1.400 0.420) 1.618 25.781 ( 0.278 -2.682 1.178) 2.942 25.853 ( -2.165 -4.487 3.005) 5.818 26.304 ( 6.297 8.319 -0.611) 10.452 26.484 ( 0.592 7.221 -1.517) 7.402 26.728 ( 4.495 0.023 -1.196) 4.652 27.059 ( -6.376 -4.152 -0.688) 7.639 30.703 ( 4.333 0.864 -0.841) 4.498 31.022 ( -5.829 -4.180 -1.323) 7.294 31.062 ( 3.620 2.498 -2.781) 5.204 31.303 ( -3.782 -0.880 -1.790) 4.276 66.548 ( 4.181 0.723 -1.883) 4.642 66.936 ( -8.067 -5.113 -0.026) 9.551 67.930 ( 0.468 -1.432 1.235) 1.948 67.984 ( -1.155 -1.974 -1.594) 2.788 68.127 ( 0.161 0.562 -1.743) 1.839 68.152 ( -0.291 0.859 -2.610) 2.763 68.974 ( 10.003 6.324 7.030) 13.765 69.453 ( -7.521 -3.410 3.590) 9.005======================= Grid point 265 (57/105) =======================q-point: ( 0.44 0.22 0.25)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 0.00e+00 0.00e+00 1.56e-04 1.56e-04 Number of triplets: 486Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 1.705 ( 13.564 3.690 0.763) 14.077 1.931 ( -8.269 4.292 1.958) 9.520 2.109 ( 4.923 5.739 2.476) 7.957 2.234 ( -6.739 3.486 -0.235) 7.591 2.671 ( 7.946 -4.100 -5.223) 10.355 2.781 ( -2.947 -1.040 -2.104) 3.767 3.057 ( 3.699 -10.724 -3.190) 11.784 3.154 ( -6.171 -11.219 -3.595) 13.299 3.919 ( 2.462 0.946 4.857) 5.527 3.947 ( -0.074 2.273 2.238) 3.191 4.280 ( 10.544 6.548 -10.875) 16.502 4.530 ( -15.174 0.067 -10.800) 18.625 11.842 ( 3.719 1.432 1.574) 4.285 11.912 ( -3.478 0.747 1.168) 3.744 12.314 ( 2.277 -2.202 0.450) 3.200 12.353 ( -1.816 -3.067 0.076) 3.565 12.781 ( 1.454 4.331 0.148) 4.571 12.803 ( -0.888 3.291 0.391) 3.431 25.795 ( 1.054 -3.737 1.117) 4.041 25.819 ( -1.447 -4.389 1.771) 4.949 26.408 ( 4.381 8.708 -1.371) 9.843 26.469 ( -1.997 8.338 -1.562) 8.715 26.824 ( 5.412 -1.479 -0.802) 5.667 26.936 ( -6.250 -2.833 -0.453) 6.877 30.797 ( 5.381 -1.304 -1.102) 5.646 30.907 ( -5.990 -3.042 -1.277) 6.838 31.139 ( 4.316 1.963 -2.304) 5.272 31.224 ( -4.366 0.782 -1.956) 4.848 66.647 ( 6.149 -1.319 -2.685) 6.838 66.782 ( -7.738 -3.332 -2.185) 8.704 67.944 ( 0.952 -1.956 0.329) 2.200 67.964 ( -1.034 -2.153 -0.691) 2.486 68.133 ( 0.426 0.803 -1.729) 1.954 68.143 ( -0.591 0.924 -2.047) 2.322 69.154 ( 8.684 3.059 7.342) 11.776 69.309 ( -7.652 0.020 6.279) 9.898======================= Grid point 273 (58/105) =======================q-point: ( 0.33 0.33 0.25)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 0.00e+00 0.00e+00 1.56e-04 1.56e-04 Number of triplets: 270Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 1.603 ( 11.430 11.430 -1.919) 16.278 2.032 ( 6.190 6.190 4.379) 9.789 2.275 ( 0.376 0.376 -0.211) 0.572 2.308 ( 2.936 2.936 -8.271) 9.255 2.437 ( -3.361 -3.361 -3.939) 6.174 2.799 ( -0.941 -0.941 -1.086) 1.718 2.905 ( -3.540 -3.540 -2.199) 5.467 3.105 ( -8.575 -8.575 -4.143) 12.814 3.884 ( 1.323 1.323 8.040) 8.255 3.969 ( 1.135 1.135 1.542) 2.226 4.267 ( 6.881 6.881 -11.647) 15.177 4.685 ( -8.531 -8.531 -13.126) 17.828 11.819 ( 2.702 2.702 1.660) 4.166 11.959 ( -1.197 -1.197 0.311) 1.720 12.264 ( 0.143 0.143 1.569) 1.582 12.336 ( -2.236 -2.236 0.323) 3.178 12.814 ( 2.899 2.899 -0.070) 4.100 12.845 ( 1.302 1.302 0.457) 1.897 25.748 ( -0.821 -0.821 0.375) 1.220 25.789 ( -2.301 -2.301 1.700) 3.672 26.451 ( 6.775 6.775 -1.591) 9.712 26.586 ( 3.191 3.191 -2.303) 5.066 26.742 ( 1.686 1.686 -0.525) 2.441 26.970 ( -4.908 -4.908 -0.067) 6.941 30.729 ( 1.889 1.889 -1.147) 2.907 30.935 ( -4.667 -4.667 -1.492) 6.766 31.117 ( 3.087 3.087 -2.300) 4.934 31.277 ( -1.837 -1.837 -1.654) 3.080 66.572 ( 1.883 1.883 -3.777) 4.621 66.826 ( -6.100 -6.100 -3.085) 9.162 67.914 ( -0.236 -0.236 1.219) 1.264 67.952 ( -1.355 -1.355 -0.958) 2.143 68.135 ( 0.341 0.341 -1.515) 1.590 68.159 ( -0.092 -0.092 -2.379) 2.382 69.099 ( 6.409 6.409 8.810) 12.640 69.385 ( -3.744 -3.744 6.750) 8.579======================= Grid point 274 (59/105) =======================q-point: ( 0.44 0.33 0.25)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 0.00e+00 0.00e+00 1.56e-04 1.56e-04 Number of triplets: 486Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 1.854 ( 13.652 11.247 -5.823) 18.622 2.077 ( -6.655 10.157 -2.934) 12.493 2.210 ( 1.326 5.029 -1.653) 5.458 2.286 ( -4.252 1.967 -2.138) 5.150 2.554 ( 10.473 -7.889 -8.214) 15.472 2.728 ( -6.705 -4.691 -6.508) 10.456 2.886 ( 1.684 -7.046 -2.429) 7.641 2.963 ( -6.013 -8.641 -3.534) 11.104 3.919 ( 2.216 -0.283 7.767) 8.082 3.960 ( -1.730 -0.660 5.835) 6.122 4.394 ( 6.531 4.975 -13.903) 16.146 4.528 ( -7.626 -0.419 -14.462) 16.355 11.873 ( 2.881 1.780 1.352) 3.647 11.925 ( -2.342 0.479 0.695) 2.489 12.274 ( 0.934 -1.750 1.714) 2.622 12.299 ( -1.640 -2.445 1.103) 3.143 12.854 ( 1.207 3.092 0.127) 3.322 12.862 ( 0.333 2.639 0.316) 2.678 25.745 ( 0.305 -1.608 0.002) 1.637 25.758 ( -1.073 -2.111 0.473) 2.414 26.557 ( 4.076 6.567 -2.245) 8.049 26.605 ( -0.958 5.637 -2.375) 6.191 26.796 ( 3.712 -1.274 -0.111) 3.926 26.877 ( -4.657 -3.163 0.160) 5.632 30.777 ( 3.149 -0.618 -1.385) 3.495 30.849 ( -4.224 -2.878 -1.509) 5.329 31.177 ( 3.118 1.886 -1.903) 4.111 31.233 ( -2.655 0.155 -1.680) 3.146 66.624 ( 3.673 -0.851 -5.027) 6.284 66.713 ( -5.423 -3.623 -4.893) 8.153 67.917 ( 0.501 -0.845 0.673) 1.191 67.931 ( -0.895 -1.237 -0.128) 1.532 68.143 ( 0.463 0.312 -1.498) 1.598 68.152 ( -0.498 0.134 -1.843) 1.914 69.213 ( 5.457 2.993 9.554) 11.402 69.307 ( -4.386 -0.289 8.880) 9.908======================= Grid point 283 (60/105) =======================q-point: ( 0.44 0.44 0.25)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 0.00e+00 0.00e+00 1.56e-04 1.56e-04 Number of triplets: 270Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 2.100 ( 13.227 13.227 -9.134) 20.817 2.235 ( 3.554 3.554 -0.953) 5.116 2.286 ( 0.399 0.399 -2.440) 2.504 2.337 ( -1.623 -1.623 -6.551) 6.942 2.412 ( 2.054 2.054 -14.071) 14.368 2.596 ( -9.330 -9.330 -11.171) 17.288 2.795 ( -1.788 -1.788 -1.760) 3.081 2.828 ( -4.938 -4.938 -2.646) 7.468 3.920 ( 0.501 0.501 8.298) 8.328 3.938 ( -1.280 -1.280 7.810) 8.017 4.469 ( 2.949 2.949 -15.049) 15.616 4.510 ( -1.455 -1.455 -15.400) 15.537 11.906 ( 1.486 1.486 0.759) 2.234 11.926 ( -0.479 -0.479 0.384) 0.779 12.253 ( -0.354 -0.354 2.589) 2.637 12.262 ( -1.300 -1.300 2.232) 2.891 12.895 ( 1.160 1.160 0.156) 1.648 12.897 ( 0.942 0.942 0.205) 1.347 25.728 ( -0.257 -0.257 -0.730) 0.816 25.732 ( -0.701 -0.701 -0.567) 1.142 26.653 ( 3.345 3.345 -2.750) 5.472 26.676 ( 1.326 1.326 -2.857) 3.418 26.785 ( 0.557 0.557 0.482) 0.924 26.820 ( -2.673 -2.673 0.469) 3.810 30.777 ( 0.615 0.615 -1.551) 1.778 30.802 ( -1.942 -1.942 -1.595) 3.176 31.209 ( 1.381 1.381 -1.638) 2.549 31.229 ( -0.641 -0.641 -1.562) 1.806 66.621 ( 0.652 0.652 -6.545) 6.610 66.652 ( -2.508 -2.508 -6.539) 7.439 67.910 ( -0.030 -0.030 0.675) 0.676 67.915 ( -0.530 -0.530 0.377) 0.838 68.147 ( 0.211 0.211 -1.346) 1.379 68.151 ( -0.183 -0.183 -1.490) 1.512 69.264 ( 2.159 2.159 10.761) 11.186 69.295 ( -1.100 -1.100 10.533) 10.647======================= Grid point 324 (61/105) =======================q-point: ( 0.00 0.00 0.33)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 0.00e+00 0.00e+00 1.56e-04 1.56e-04 Number of triplets: 105Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 1.903 ( -0.000 -0.000 19.152) 19.152 1.903 ( 0.000 0.000 19.152) 19.152 2.380 ( -0.000 0.000 8.443) 8.443 2.380 ( 0.000 0.000 8.443) 8.443 2.729 ( 0.000 0.000 18.101) 18.101 2.901 ( 0.000 0.000 11.397) 11.397 3.081 ( 0.000 0.000 -8.017) 8.017 3.081 ( -0.000 0.000 -8.017) 8.017 3.767 ( 0.000 0.000 -1.900) 1.900 3.767 ( 0.000 0.000 -1.900) 1.900 3.829 ( 0.000 0.000 5.599) 5.599 5.643 ( -0.000 -0.000 -11.324) 11.324 11.580 ( 0.000 0.000 -0.988) 0.988 12.073 ( 0.000 0.000 -0.044) 0.044 12.073 ( -0.000 0.000 -0.044) 0.044 12.513 ( 0.000 0.000 0.131) 0.131 12.513 ( -0.000 -0.000 0.131) 0.131 12.880 ( -0.000 -0.000 -0.733) 0.733 25.910 ( 0.000 0.000 2.777) 2.777 25.910 ( -0.000 -0.000 2.777) 2.777 26.241 ( -0.000 0.000 3.858) 3.858 26.241 ( 0.000 0.000 3.858) 3.858 26.482 ( -0.000 -0.000 0.164) 0.164 27.351 ( 0.000 0.000 -2.906) 2.906 30.458 ( 0.000 0.000 -0.255) 0.255 30.843 ( 0.000 0.000 -3.481) 3.481 31.292 ( 0.000 0.000 -1.050) 1.050 31.492 ( -0.000 -0.000 -1.459) 1.459 66.407 ( -0.000 -0.000 2.087) 2.087 67.931 ( -0.000 -0.000 22.326) 22.326 67.991 ( 0.000 0.000 -0.060) 0.060 68.020 ( 0.000 0.000 -1.131) 1.131 68.020 ( 0.000 0.000 -1.131) 1.131 68.064 ( 0.000 0.000 -2.177) 2.177 68.064 ( 0.000 0.000 -2.177) 2.177 69.760 ( 0.000 -0.000 -20.541) 20.541======================= Grid point 325 (62/105) =======================q-point: ( 0.11 0.00 0.33)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 0.00e+00 0.00e+00 1.56e-04 1.56e-04 Number of triplets: 275Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 1.844 ( -5.334 0.000 20.041) 20.738 1.926 ( 2.341 0.000 18.745) 18.891 2.352 ( -2.446 0.000 6.448) 6.896 2.370 ( -0.968 0.000 8.719) 8.772 2.716 ( -1.835 0.000 10.776) 10.931 2.887 ( -1.061 0.000 11.623) 11.671 3.099 ( 1.868 0.000 -7.862) 8.081 3.140 ( 5.583 0.000 -6.425) 8.512 3.744 ( -2.310 0.000 -2.105) 3.125 3.765 ( -0.195 0.000 -1.708) 1.719 3.854 ( 2.447 0.000 5.600) 6.111 5.538 ( -10.650 0.000 -10.464) 14.931 11.602 ( 2.255 0.000 -0.724) 2.369 12.064 ( -0.970 0.000 0.094) 0.974 12.101 ( 2.760 0.000 -0.141) 2.763 12.514 ( -0.045 0.000 -0.062) 0.077 12.523 ( 1.015 0.000 0.160) 1.027 12.869 ( -1.097 0.000 -0.602) 1.251 25.922 ( 1.165 0.000 2.177) 2.469 25.924 ( 1.375 0.000 2.908) 3.217 26.231 ( -0.999 0.000 3.293) 3.441 26.235 ( -0.670 0.000 3.921) 3.978 26.515 ( 3.202 0.000 -0.269) 3.213 27.322 ( -3.002 0.000 -2.669) 4.017 30.485 ( 2.849 0.000 -0.268) 2.862 30.853 ( 1.110 0.000 -3.404) 3.580 31.269 ( -2.363 0.000 -1.012) 2.571 31.463 ( -2.924 0.000 -1.494) 3.284 66.420 ( 1.337 0.000 1.766) 2.215 67.657 ( -15.504 0.000 9.945) 18.419 67.988 ( -0.209 0.000 0.049) 0.214 68.022 ( 0.163 0.000 -1.161) 1.173 68.062 ( 0.050 0.000 -2.371) 2.372 68.063 ( -0.104 0.000 -2.145) 2.147 68.321 ( 17.781 0.000 9.349) 20.089 69.716 ( -4.265 0.000 -17.498) 18.010======================= Grid point 326 (63/105) =======================q-point: ( 0.22 0.00 0.33)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 0.00e+00 0.00e+00 1.56e-04 1.56e-04 Number of triplets: 275Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 1.744 ( -3.780 0.000 18.824) 19.200 1.988 ( 3.950 0.000 17.626) 18.063 2.303 ( -2.539 0.000 0.965) 2.717 2.343 ( -1.915 0.000 9.521) 9.711 2.648 ( -4.756 0.000 2.454) 5.352 2.870 ( -0.941 0.000 8.237) 8.290 3.152 ( 3.645 0.000 -7.398) 8.247 3.271 ( 7.574 0.000 -5.887) 9.593 3.680 ( -4.293 0.000 -2.685) 5.063 3.757 ( -0.735 0.000 -2.203) 2.322 3.919 ( 4.243 0.000 6.036) 7.378 5.256 ( -17.909 0.000 -8.210) 19.701 11.663 ( 3.945 0.000 -0.059) 3.946 12.036 ( -1.961 0.000 0.464) 2.015 12.172 ( 4.497 0.000 -0.317) 4.508 12.508 ( -0.705 0.000 -0.419) 0.820 12.552 ( 1.993 0.000 0.229) 2.006 12.838 ( -2.141 0.000 -0.287) 2.160 25.954 ( 2.164 0.000 0.718) 2.280 25.961 ( 2.469 0.000 3.249) 4.081 26.206 ( -1.520 0.000 1.840) 2.387 26.215 ( -1.387 0.000 4.071) 4.301 26.595 ( 4.956 0.000 -1.012) 5.058 27.239 ( -5.506 0.000 -2.090) 5.889 30.564 ( 5.257 0.000 -0.309) 5.266 30.886 ( 2.416 0.000 -3.188) 4.000 31.203 ( -4.514 0.000 -0.908) 4.604 31.384 ( -5.154 0.000 -1.622) 5.403 66.461 ( 3.031 0.000 0.922) 3.169 67.370 ( -14.443 0.000 5.596) 15.489 67.986 ( 0.078 0.000 -0.022) 0.081 68.026 ( 0.297 0.000 -1.249) 1.284 68.060 ( -0.207 0.000 -2.050) 2.061 68.060 ( -0.253 0.000 -2.532) 2.545 68.656 ( 16.672 0.000 9.306) 19.093 69.614 ( -5.986 0.000 -10.456) 12.048======================= Grid point 327 (64/105) =======================q-point: ( 0.33 0.00 0.33)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 0.00e+00 0.00e+00 1.56e-04 1.56e-04 Number of triplets: 275Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 1.734 ( 3.117 0.000 12.492) 12.875 2.071 ( 4.548 0.000 16.028) 16.661 2.228 ( -6.441 0.000 -3.081) 7.140 2.297 ( -2.826 0.000 10.781) 11.145 2.586 ( -0.101 0.000 -2.011) 2.013 2.837 ( -2.743 0.000 1.294) 3.033 3.237 ( 5.145 0.000 -6.643) 8.402 3.418 ( 7.560 0.000 -6.866) 10.213 3.583 ( -5.685 0.000 -3.551) 6.703 3.730 ( -2.323 0.000 -3.844) 4.491 4.024 ( 7.121 0.000 6.244) 9.471 4.880 ( -20.419 0.000 -4.692) 20.951 11.748 ( 4.735 0.000 0.691) 4.785 11.988 ( -2.973 0.000 0.923) 3.113 12.265 ( 4.977 0.000 -0.460) 4.999 12.483 ( -1.932 0.000 -0.634) 2.033 12.599 ( 2.837 0.000 0.297) 2.852 12.788 ( -2.991 0.000 0.044) 2.991 26.003 ( 2.880 0.000 -0.822) 2.995 26.016 ( 3.085 0.000 3.672) 4.796 26.171 ( -2.217 0.000 0.044) 2.218 26.182 ( -2.130 0.000 4.205) 4.714 26.702 ( 6.139 0.000 -1.280) 6.271 27.116 ( -7.105 0.000 -1.480) 7.258 30.682 ( 6.888 0.000 -0.380) 6.899 30.947 ( 3.919 0.000 -2.875) 4.860 31.099 ( -6.237 0.000 -0.765) 6.284 31.272 ( -6.294 0.000 -1.855) 6.562 66.541 ( 5.404 0.000 -0.072) 5.404 67.102 ( -13.379 0.000 1.980) 13.525 67.993 ( 0.710 0.000 -0.383) 0.807 68.033 ( 0.380 0.000 -1.385) 1.436 68.051 ( -0.676 0.000 -2.119) 2.224 68.055 ( -0.301 0.000 -1.907) 1.931 68.951 ( 13.868 0.000 8.001) 16.010 69.495 ( -6.438 0.000 -3.191) 7.185======================= Grid point 328 (65/105) =======================q-point: ( 0.44 0.00 0.33)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 0.00e+00 0.00e+00 1.56e-04 1.56e-04 Number of triplets: 275Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 1.857 ( 9.108 0.000 4.475) 10.148 2.055 ( -10.616 0.000 -1.139) 10.677 2.157 ( 4.333 0.000 14.207) 14.853 2.235 ( -3.669 0.000 12.393) 12.924 2.649 ( 5.557 0.000 -5.771) 8.012 2.760 ( -5.262 0.000 -4.338) 6.820 3.346 ( 6.106 0.000 -5.665) 8.329 3.467 ( -6.311 0.000 -4.588) 7.803 3.555 ( 6.542 0.000 -7.242) 9.759 3.663 ( -4.604 0.000 -5.955) 7.527 4.208 ( 12.403 0.000 4.496) 13.193 4.503 ( -18.068 0.000 0.103) 18.068 11.839 ( 4.635 0.000 1.183) 4.784 11.922 ( -3.934 0.000 1.239) 4.125 12.357 ( 4.461 0.000 -0.575) 4.498 12.432 ( -3.318 0.000 -0.657) 3.383 12.659 ( 3.377 0.000 0.323) 3.392 12.726 ( -3.444 0.000 0.256) 3.454 26.062 ( 3.169 0.000 -1.655) 3.575 26.076 ( 3.162 0.000 4.028) 5.121 26.121 ( -2.910 0.000 -1.330) 3.200 26.134 ( -2.784 0.000 4.213) 5.049 26.830 ( 7.147 0.000 -1.154) 7.239 26.973 ( -7.609 0.000 -1.136) 7.694 30.823 ( 7.577 0.000 -0.482) 7.592 30.967 ( -7.320 0.000 -0.615) 7.346 31.037 ( 5.354 0.000 -2.519) 5.917 31.150 ( -6.286 0.000 -2.166) 6.649 66.673 ( 8.397 0.000 -0.637) 8.421 66.863 ( -11.346 0.000 -0.120) 11.346 68.012 ( 1.153 0.000 -0.873) 1.446 68.034 ( -1.076 0.000 -1.467) 1.819 68.041 ( 0.403 0.000 -1.553) 1.605 68.048 ( -0.372 0.000 -1.735) 1.774 69.185 ( 10.560 0.000 5.801) 12.048 69.360 ( -7.829 0.000 2.260) 8.148======================= Grid point 334 (66/105) =======================q-point: ( 0.11 0.11 0.33)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 0.00e+00 0.00e+00 1.56e-04 1.56e-04 Number of triplets: 275Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 1.797 ( -4.663 -4.663 21.666) 22.648 1.940 ( 1.834 1.834 16.990) 17.186 2.321 ( -2.746 -2.746 6.213) 7.327 2.364 ( -0.753 -0.753 7.242) 7.320 2.700 ( -2.134 -2.134 6.167) 6.866 2.882 ( -0.449 -0.449 11.663) 11.681 3.048 ( -1.666 -1.666 -7.238) 7.612 3.252 ( 7.761 7.761 -6.838) 12.932 3.656 ( -5.523 -5.523 -2.248) 8.128 3.829 ( 2.975 2.975 -1.944) 4.635 3.874 ( 2.012 2.012 5.851) 6.506 5.440 ( -9.905 -9.905 -9.826) 17.111 11.623 ( 2.163 2.163 -0.462) 3.093 12.056 ( -0.844 -0.844 0.019) 1.193 12.124 ( 2.419 2.419 -0.006) 3.422 12.485 ( -1.424 -1.424 -0.032) 2.014 12.562 ( 2.421 2.421 -0.016) 3.424 12.861 ( -0.843 -0.843 -0.465) 1.280 25.884 ( -1.293 -1.293 2.448) 3.055 25.986 ( 3.807 3.807 2.154) 5.799 26.156 ( -3.841 -3.841 4.109) 6.811 26.302 ( 2.848 2.848 2.467) 4.723 26.537 ( 2.357 2.357 -0.456) 3.365 27.294 ( -2.870 -2.870 -2.435) 4.732 30.510 ( 2.494 2.494 -0.293) 3.539 30.864 ( 1.204 1.204 -3.316) 3.727 31.245 ( -2.486 -2.486 -0.996) 3.654 31.439 ( -2.483 -2.483 -1.514) 3.825 66.430 ( 1.051 1.051 1.420) 2.056 67.535 ( -10.792 -10.792 7.936) 17.202 67.980 ( -0.495 -0.495 0.630) 0.941 68.011 ( -0.581 -0.581 -1.325) 1.559 68.067 ( 0.266 0.266 -2.393) 2.423 68.068 ( 0.349 0.349 -2.695) 2.740 68.468 ( 12.825 12.825 9.770) 20.601 69.681 ( -3.456 -3.456 -14.755) 15.544======================= Grid point 335 (67/105) =======================q-point: ( 0.22 0.11 0.33)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 0.00e+00 0.00e+00 1.56e-04 1.56e-04 Number of triplets: 487Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 1.705 ( -3.539 -3.714 20.241) 20.881 1.995 ( 3.709 0.982 15.221) 15.697 2.264 ( -3.078 -3.155 2.825) 5.236 2.343 ( -1.337 -0.424 5.882) 6.047 2.627 ( -4.884 -2.401 0.922) 5.520 2.870 ( -0.982 -0.014 7.187) 7.254 3.048 ( 1.505 -6.101 -6.158) 8.799 3.409 ( 8.337 9.552 -7.337) 14.648 3.544 ( -6.098 -8.925 -2.737) 11.151 3.868 ( 0.984 6.233 -2.590) 6.822 3.929 ( 3.724 1.084 6.197) 7.311 5.177 ( -16.737 -8.004 -8.039) 20.220 11.681 ( 3.766 1.889 0.186) 4.217 12.031 ( -1.788 -0.538 0.282) 1.889 12.188 ( 3.963 1.553 -0.047) 4.256 12.461 ( -1.095 -2.805 -0.235) 3.021 12.610 ( 2.436 3.884 -0.053) 4.586 12.837 ( -1.646 -0.102 -0.144) 1.656 25.873 ( 0.151 -3.600 1.947) 4.095 26.066 ( 4.380 5.984 1.495) 7.564 26.087 ( -3.269 -5.955 3.639) 7.707 26.336 ( 0.718 6.024 1.539) 6.259 26.604 ( 4.448 0.989 -0.910) 4.647 27.214 ( -5.260 -2.491 -1.862) 6.111 30.579 ( 4.592 1.479 -0.376) 4.839 30.900 ( 2.588 1.464 -3.061) 4.267 31.176 ( -4.691 -2.761 -0.962) 5.528 31.371 ( -4.407 -1.323 -1.577) 4.864 66.463 ( 2.508 0.243 0.510) 2.571 67.300 ( -12.970 -6.925 4.233) 15.300 67.973 ( -0.220 -1.034 0.420) 1.137 68.004 ( -0.243 -1.514 -0.976) 1.818 68.069 ( 0.001 0.697 -2.369) 2.470 68.074 ( 0.229 0.867 -2.891) 3.026 68.741 ( 14.604 8.168 9.485) 19.235 69.597 ( -4.905 -1.607 -8.390) 9.850======================= Grid point 336 (68/105) =======================q-point: ( 0.33 0.11 0.33)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 0.00e+00 0.00e+00 1.56e-04 1.56e-04 Number of triplets: 487Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 1.697 ( 3.101 -3.425 13.697) 14.455 2.074 ( 4.271 0.363 13.236) 13.912 2.182 ( -6.183 -3.318 0.645) 7.047 2.310 ( -2.442 0.495 4.783) 5.393 2.561 ( -0.354 -2.776 -2.512) 3.760 2.832 ( -3.179 -0.641 0.102) 3.245 3.100 ( 3.805 -9.173 -5.336) 11.274 3.423 ( -6.340 -11.010 -3.448) 13.165 3.565 ( 7.723 10.167 -7.888) 15.008 3.862 ( -1.655 8.190 -3.993) 9.261 4.025 ( 6.612 0.151 6.008) 8.935 4.825 ( -19.119 -5.551 -4.969) 20.519 11.762 ( 4.486 1.459 0.881) 4.799 11.987 ( -2.742 -0.132 0.770) 2.851 12.268 ( 4.258 0.347 -0.193) 4.276 12.438 ( -1.420 -3.247 -0.428) 3.570 12.656 ( 2.388 4.451 0.077) 5.051 12.799 ( -2.279 1.064 0.165) 2.520 25.889 ( 1.386 -5.460 1.386) 5.801 26.027 ( -2.970 -7.154 2.619) 8.177 26.151 ( 4.412 7.629 0.863) 8.855 26.331 ( -1.135 7.778 0.950) 7.917 26.703 ( 5.800 0.155 -1.100) 5.906 27.097 ( -6.781 -1.920 -1.259) 7.159 30.682 ( 6.056 0.016 -0.524) 6.078 30.965 ( 4.080 1.761 -2.680) 5.189 31.069 ( -6.260 -2.885 -0.922) 6.955 31.274 ( -5.539 0.102 -1.701) 5.795 66.531 ( 4.734 -0.945 -0.580) 4.862 67.052 ( -12.601 -5.090 0.942) 13.623 67.974 ( 0.303 -1.554 -0.101) 1.587 68.000 ( -0.214 -2.019 -0.716) 2.153 68.068 ( 0.011 1.041 -2.186) 2.421 68.076 ( -0.039 1.324 -2.594) 2.913 69.006 ( 12.658 5.416 8.372) 16.114 69.498 ( -5.489 0.318 -1.790) 5.782======================= Grid point 337 (69/105) =======================q-point: ( 0.44 0.11 0.33)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 0.00e+00 0.00e+00 1.56e-04 1.56e-04 Number of triplets: 487Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 1.819 ( 8.959 -3.456 5.897) 11.269 2.011 ( -10.131 -3.682 1.440) 10.875 2.165 ( 4.316 0.760 10.437) 11.320 2.246 ( -3.946 0.852 7.817) 8.798 2.625 ( 5.898 -2.657 -6.350) 9.064 2.745 ( -5.807 -1.690 -5.270) 8.022 3.189 ( 5.396 -11.034 -4.824) 13.196 3.302 ( -6.205 -11.682 -4.197) 13.877 3.702 ( 6.351 9.992 -7.510) 14.020 3.805 ( -4.272 9.268 -5.835) 11.756 4.197 ( 11.603 -1.085 3.856) 12.275 4.473 ( -16.895 -3.063 -0.508) 17.178 11.848 ( 4.354 0.925 1.268) 4.628 11.926 ( -3.662 0.370 1.192) 3.869 12.345 ( 3.570 -1.114 -0.359) 3.757 12.402 ( -2.407 -2.526 -0.470) 3.521 12.702 ( 2.511 3.850 0.251) 4.603 12.752 ( -2.569 2.505 0.307) 3.601 25.924 ( 2.255 -6.755 1.205) 7.223 25.973 ( -2.729 -7.370 1.653) 8.031 26.231 ( 3.811 8.493 0.521) 9.323 26.294 ( -2.671 8.540 0.570) 8.966 26.825 ( 6.796 -0.528 -0.955) 6.883 26.961 ( -7.251 -1.236 -0.924) 7.414 30.807 ( 6.849 -1.467 -0.703) 7.040 30.941 ( -6.962 -2.502 -0.846) 7.446 31.055 ( 5.303 1.794 -2.263) 6.039 31.164 ( -5.844 1.249 -1.920) 6.276 66.649 ( 7.679 -2.318 -1.266) 8.121 66.826 ( -10.642 -3.707 -0.916) 11.306 67.983 ( 0.599 -2.017 -0.462) 2.155 67.994 ( -0.448 -2.211 -0.624) 2.340 68.070 ( 0.142 1.403 -2.063) 2.498 68.073 ( -0.199 1.544 -2.198) 2.693 69.221 ( 9.678 3.529 6.415) 12.135 69.380 ( -7.010 1.960 3.188) 7.946======================= Grid point 344 (70/105) =======================q-point: ( 0.22 0.22 0.33)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 0.00e+00 0.00e+00 1.56e-04 1.56e-04 Number of triplets: 275Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 1.632 ( -2.798 -2.798 19.132) 19.537 2.030 ( 2.632 2.632 11.832) 12.404 2.207 ( -2.635 -2.635 -0.087) 3.728 2.324 ( -1.283 -1.283 3.763) 4.177 2.553 ( -5.013 -5.013 -1.325) 7.213 2.860 ( -1.436 -1.436 3.273) 3.852 2.960 ( -2.773 -2.773 -5.512) 6.765 3.372 ( -8.752 -8.752 -3.109) 12.762 3.591 ( 9.076 9.076 -8.265) 15.267 3.960 ( 2.238 2.238 6.445) 7.180 3.964 ( 3.649 3.649 -3.451) 6.208 4.964 ( -13.602 -13.602 -7.311) 20.578 11.732 ( 3.236 3.236 0.756) 4.639 12.014 ( -1.280 -1.280 0.150) 1.817 12.228 ( 2.530 2.530 0.368) 3.597 12.415 ( -2.045 -2.045 -0.270) 2.905 12.682 ( 3.553 3.553 -0.120) 5.027 12.833 ( -0.285 -0.285 0.157) 0.433 25.821 ( -1.839 -1.839 1.504) 3.004 25.984 ( -4.710 -4.710 3.313) 7.440 26.184 ( 6.136 6.136 0.619) 8.699 26.430 ( 3.499 3.499 0.238) 4.954 26.638 ( 2.715 2.715 -0.750) 3.912 27.146 ( -4.552 -4.552 -1.305) 6.568 30.620 ( 2.820 2.820 -0.567) 4.028 30.943 ( 2.930 2.930 -2.711) 4.952 31.101 ( -4.823 -4.823 -1.076) 6.906 31.333 ( -2.664 -2.664 -1.495) 4.053 66.474 ( 1.042 1.042 -0.571) 1.581 67.127 ( -10.417 -10.417 1.290) 14.788 67.955 ( -0.788 -0.788 0.354) 1.170 67.980 ( -0.907 -0.907 -0.258) 1.309 68.079 ( 0.410 0.410 -2.447) 2.515 68.088 ( 0.606 0.606 -3.135) 3.250 68.933 ( 10.935 10.935 9.537) 18.169 69.558 ( -2.406 -2.406 -3.571) 4.932======================= Grid point 345 (71/105) =======================q-point: ( 0.33 0.22 0.33)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 0.00e+00 0.00e+00 1.56e-04 1.56e-04 Number of triplets: 487Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 1.633 ( 3.385 -2.208 12.573) 13.207 2.082 ( 0.831 0.451 7.430) 7.490 2.145 ( -3.178 0.140 -0.472) 3.216 2.305 ( -0.975 -1.128 1.041) 1.818 2.475 ( -1.316 -6.064 -3.470) 7.109 2.803 ( -4.600 -2.720 -3.097) 6.176 2.943 ( 0.826 -6.823 -4.275) 8.094 3.213 ( -7.631 -10.478 -3.398) 13.400 3.752 ( 7.534 8.909 -8.427) 14.393 3.988 ( -0.025 4.230 -0.422) 4.251 4.039 ( 5.046 1.828 1.609) 5.603 4.679 ( -15.473 -9.285 -5.459) 18.852 11.800 ( 3.760 2.408 1.258) 4.639 11.981 ( -2.086 -0.545 0.431) 2.198 12.278 ( 2.547 0.674 0.527) 2.687 12.381 ( -1.480 -2.531 -0.200) 2.939 12.742 ( 2.658 4.302 -0.016) 5.057 12.825 ( -0.579 1.565 0.370) 1.709 25.802 ( -0.152 -3.496 0.935) 3.623 25.906 ( -3.496 -5.446 2.264) 6.856 26.296 ( 5.440 7.264 -0.183) 9.077 26.466 ( 0.318 6.007 -0.372) 6.027 26.710 ( 4.650 0.636 -0.662) 4.740 27.045 ( -5.845 -3.475 -0.721) 6.838 30.686 ( 4.052 0.533 -0.824) 4.169 30.997 ( -5.868 -4.415 -1.165) 7.435 31.011 ( 4.131 2.999 -2.246) 5.577 31.270 ( -3.835 -0.666 -1.463) 4.158 66.510 ( 2.878 -1.079 -1.879) 3.602 66.920 ( -10.710 -8.136 -1.375) 13.520 67.945 ( -0.139 -1.242 0.023) 1.250 67.967 ( -0.554 -1.363 0.167) 1.481 68.086 ( 0.337 0.769 -2.245) 2.397 68.097 ( 0.233 0.839 -2.842) 2.972 69.138 ( 9.992 7.698 9.041) 15.519 69.505 ( -3.232 0.283 1.480) 3.566======================= Grid point 346 (72/105) =======================q-point: ( 0.44 0.22 0.33)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 0.00e+00 0.00e+00 1.56e-04 1.56e-04 Number of triplets: 487Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 1.759 ( 9.117 -1.786 4.841) 10.475 1.953 ( -10.217 -1.354 0.489) 10.318 2.185 ( 3.983 1.227 4.992) 6.503 2.259 ( -3.545 0.501 2.519) 4.378 2.539 ( 6.860 -6.486 -7.802) 12.247 2.685 ( -7.439 -4.771 -7.698) 11.720 2.987 ( 3.726 -9.542 -3.720) 10.898 3.082 ( -5.987 -10.795 -3.558) 12.846 3.877 ( 5.382 7.853 -6.883) 11.748 3.957 ( -2.987 6.255 -4.098) 8.052 4.174 ( 9.253 -1.008 1.043) 9.366 4.395 ( -13.535 -4.722 -2.301) 14.519 11.871 ( 3.540 1.396 1.338) 4.034 11.933 ( -2.886 0.367 0.959) 3.063 12.322 ( 1.959 -1.083 0.382) 2.271 12.354 ( -1.451 -2.238 0.063) 2.668 12.784 ( 1.722 4.279 0.189) 4.616 12.810 ( -1.026 3.290 0.363) 3.465 25.813 ( 1.267 -4.723 0.740) 4.946 25.849 ( -2.422 -5.418 1.222) 6.059 26.388 ( 4.033 7.641 -0.630) 8.663 26.448 ( -2.110 7.249 -0.643) 7.577 26.811 ( 5.769 -0.842 -0.471) 5.849 26.927 ( -6.219 -2.187 -0.411) 6.605 30.775 ( 5.167 -1.643 -1.046) 5.522 30.882 ( -5.901 -3.343 -1.164) 6.882 31.098 ( 4.729 2.419 -1.826) 5.617 31.188 ( -4.594 1.130 -1.559) 4.981 66.591 ( 5.717 -3.488 -2.805) 7.261 66.731 ( -8.753 -5.883 -2.767) 10.903 67.948 ( 0.361 -1.506 -0.020) 1.549 67.957 ( -0.504 -1.556 0.119) 1.640 68.093 ( 0.324 0.968 -2.152) 2.382 68.097 ( -0.131 0.980 -2.387) 2.583 69.307 ( 7.554 5.047 7.748) 11.941 69.427 ( -5.006 2.697 5.323) 7.789======================= Grid point 354 (73/105) =======================q-point: ( 0.33 0.33 0.33)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 0.00e+00 0.00e+00 1.56e-04 1.56e-04 Number of triplets: 275Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 1.645 ( 3.903 3.903 6.244) 8.334 2.100 ( 0.271 0.271 -1.155) 1.217 2.172 ( 1.484 1.484 -1.648) 2.668 2.265 ( -1.867 -1.867 -1.018) 2.829 2.361 ( -4.314 -4.314 -3.287) 6.930 2.716 ( -6.533 -6.533 -7.389) 11.830 2.847 ( -2.898 -2.898 -3.507) 5.394 3.031 ( -8.343 -8.343 -3.242) 12.237 3.901 ( 6.518 6.518 -7.579) 11.934 4.032 ( 1.438 1.438 6.659) 6.963 4.091 ( 2.906 2.906 -7.148) 8.246 4.487 ( -10.192 -10.192 -5.603) 15.464 11.850 ( 2.639 2.639 1.405) 3.988 11.965 ( -1.138 -1.138 0.269) 1.632 12.293 ( 0.755 0.755 1.271) 1.660 12.343 ( -1.525 -1.525 0.295) 2.177 12.814 ( 3.039 3.039 0.032) 4.297 12.854 ( 1.246 1.246 0.432) 1.814 25.754 ( -1.494 -1.494 0.256) 2.128 25.819 ( -3.630 -3.630 1.251) 5.283 26.424 ( 5.916 5.916 -1.100) 8.439 26.552 ( 2.691 2.691 -1.216) 3.995 26.734 ( 2.160 2.160 -0.211) 3.063 26.968 ( -4.413 -4.413 -0.171) 6.244 30.706 ( 1.612 1.612 -1.104) 2.533 30.907 ( -4.773 -4.773 -1.324) 6.878 31.075 ( 3.545 3.545 -1.797) 5.326 31.247 ( -1.755 -1.755 -1.311) 2.807 66.499 ( 0.245 0.245 -3.392) 3.409 66.758 ( -8.310 -8.310 -3.508) 12.265 67.929 ( -0.439 -0.439 0.077) 0.625 67.947 ( -0.792 -0.792 0.569) 1.257 68.099 ( 0.556 0.556 -2.015) 2.163 68.109 ( 0.395 0.395 -2.551) 2.611 69.283 ( 7.099 7.099 9.367) 13.731 69.503 ( -0.640 -0.640 4.923) 5.005======================= Grid point 355 (74/105) =======================q-point: ( 0.44 0.33 0.33)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 0.00e+00 0.00e+00 1.56e-04 1.56e-04 Number of triplets: 487Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 1.780 ( 9.644 4.440 -1.109) 10.674 1.985 ( -10.507 4.841 -5.342) 12.743 2.211 ( 2.976 1.514 1.315) 3.589 2.264 ( -1.900 -0.147 -0.691) 2.027 2.378 ( 7.469 -9.910 -8.952) 15.301 2.557 ( -9.625 -8.612 -10.578) 16.694 2.834 ( 1.427 -6.206 -2.784) 6.950 2.899 ( -5.255 -8.008 -2.859) 9.996 3.998 ( 3.569 4.744 -3.831) 7.066 4.041 ( -0.894 2.618 1.921) 3.368 4.166 ( 5.524 0.273 -6.349) 8.420 4.304 ( -8.590 -4.490 -5.559) 11.174 11.898 ( 2.320 1.311 1.087) 2.878 11.937 ( -1.758 0.007 0.551) 1.842 12.306 ( 0.686 -0.537 1.470) 1.709 12.321 ( -0.861 -1.258 1.005) 1.826 12.857 ( 1.397 3.098 0.171) 3.402 12.868 ( 0.162 2.543 0.331) 2.570 25.743 ( 0.314 -2.566 -0.086) 2.587 25.765 ( -1.958 -3.305 0.279) 3.852 26.518 ( 3.801 5.792 -1.561) 7.102 26.566 ( -1.057 4.918 -1.544) 5.262 26.795 ( 3.995 -0.677 0.041) 4.052 26.880 ( -4.629 -2.682 0.100) 5.350 30.750 ( 2.981 -0.838 -1.292) 3.355 30.820 ( -4.187 -3.038 -1.368) 5.351 31.143 ( 3.420 2.228 -1.462) 4.336 31.203 ( -2.757 0.367 -1.299) 3.070 66.528 ( 2.972 -2.697 -4.463) 6.002 66.616 ( -6.147 -5.609 -4.587) 9.502 67.927 ( 0.194 -0.667 0.262) 0.742 67.935 ( -0.511 -0.814 0.493) 1.081 68.108 ( 0.367 0.609 -1.890) 2.019 68.112 ( -0.039 0.530 -2.104) 2.170 69.401 ( 5.008 4.402 8.944) 11.156 69.473 ( -2.571 1.879 7.500) 8.148======================= Grid point 364 (75/105) =======================q-point: ( 0.44 0.44 0.33)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 0.00e+00 0.00e+00 1.56e-04 1.56e-04 Number of triplets: 275Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 1.925 ( 10.064 10.064 -7.779) 16.220 2.106 ( 0.239 0.239 -13.244) 13.249 2.183 ( -1.656 -1.656 -6.992) 7.373 2.242 ( 1.342 1.342 -1.200) 2.245 2.264 ( -0.962 -0.962 -1.499) 2.024 2.362 ( -11.189 -11.189 -12.097) 19.918 2.759 ( -1.370 -1.370 -1.768) 2.623 2.783 ( -3.809 -3.809 -1.911) 5.716 4.059 ( 1.666 1.666 2.322) 3.308 4.069 ( 0.469 0.469 6.543) 6.576 4.185 ( 1.638 1.638 -12.912) 13.118 4.230 ( -3.111 -3.111 -10.525) 11.407 11.920 ( 0.921 0.921 0.599) 1.434 11.933 ( -0.462 -0.462 0.339) 0.736 12.301 ( -0.048 -0.048 2.181) 2.182 12.305 ( -0.459 -0.459 1.950) 2.055 12.899 ( 1.201 1.201 0.191) 1.709 12.902 ( 0.857 0.857 0.250) 1.238 25.714 ( -0.562 -0.562 -0.653) 1.028 25.721 ( -1.332 -1.332 -0.519) 1.953 26.605 ( 3.071 3.071 -2.024) 4.791 26.627 ( 1.070 1.070 -2.038) 2.538 26.794 ( 0.827 0.827 0.398) 1.235 26.828 ( -2.498 -2.498 0.379) 3.552 30.747 ( 0.517 0.517 -1.427) 1.603 30.771 ( -1.967 -1.967 -1.453) 3.139 31.180 ( 1.549 1.549 -1.236) 2.516 31.201 ( -0.609 -0.609 -1.182) 1.462 66.499 ( -0.094 -0.094 -5.524) 5.525 66.529 ( -3.192 -3.192 -5.595) 7.189 67.921 ( -0.054 -0.054 0.438) 0.444 67.924 ( -0.338 -0.338 0.539) 0.720 68.116 ( 0.277 0.277 -1.659) 1.704 68.118 ( 0.110 0.110 -1.745) 1.752 69.468 ( 2.441 2.441 9.436) 10.048 69.492 ( -0.075 -0.075 8.964) 8.964======================= Grid point 405 (76/105) =======================q-point: ( 0.00 0.00 0.42)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 0.00e+00 0.00e+00 1.56e-04 1.56e-04 Number of triplets: 90Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 2.244 ( -0.000 0.000 15.025) 15.025 2.244 ( -0.000 0.000 15.025) 15.025 2.512 ( 0.000 0.000 4.429) 4.429 2.512 ( 0.000 0.000 4.429) 4.429 2.864 ( -0.000 -0.000 2.273) 2.273 2.909 ( 0.000 0.000 -8.855) 8.855 2.909 ( 0.000 0.000 -8.855) 8.855 3.244 ( 0.000 0.000 15.576) 15.576 3.734 ( -0.000 -0.000 -1.318) 1.318 3.734 ( 0.000 0.000 -1.318) 1.318 3.918 ( 0.000 -0.000 3.196) 3.196 5.438 ( 0.000 0.000 -8.488) 8.488 11.564 ( 0.000 0.000 -0.570) 0.570 12.073 ( 0.000 0.000 -0.007) 0.007 12.073 ( 0.000 0.000 -0.007) 0.007 12.515 ( 0.000 0.000 0.044) 0.044 12.515 ( 0.000 0.000 0.044) 0.044 12.868 ( -0.000 -0.000 -0.425) 0.425 25.956 ( -0.000 -0.000 1.711) 1.711 25.956 ( 0.000 0.000 1.711) 1.711 26.302 ( 0.000 0.000 2.146) 2.146 26.302 ( 0.000 0.000 2.146) 2.146 26.484 ( -0.000 0.000 0.084) 0.084 27.304 ( 0.000 0.000 -1.671) 1.671 30.454 ( 0.000 0.000 -0.148) 0.148 30.787 ( 0.000 0.000 -2.016) 2.016 31.275 ( 0.000 0.000 -0.606) 0.606 31.468 ( 0.000 0.000 -0.867) 0.867 66.441 ( 0.000 0.000 1.239) 1.239 67.989 ( 0.000 0.000 -0.071) 0.071 68.004 ( -0.000 -0.000 -0.473) 0.473 68.004 ( 0.000 0.000 -0.473) 0.473 68.027 ( -0.000 0.000 -1.455) 1.455 68.027 ( 0.000 0.000 -1.455) 1.455 68.377 ( -0.000 0.000 22.340) 22.340 69.342 ( 0.000 0.000 -21.317) 21.317======================= Grid point 406 (77/105) =======================q-point: ( 0.11 0.00 0.42)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 0.00e+00 0.00e+00 1.56e-04 1.56e-04 Number of triplets: 270Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 2.202 ( -4.134 0.000 15.787) 16.319 2.259 ( 1.533 0.000 14.587) 14.668 2.455 ( -5.554 0.000 3.562) 6.598 2.508 ( -0.432 0.000 4.686) 4.706 2.798 ( -5.766 0.000 1.230) 5.896 2.908 ( -1.042 0.000 -8.119) 8.186 2.931 ( 2.299 0.000 -8.583) 8.886 3.251 ( 0.940 0.000 12.325) 12.361 3.707 ( -2.707 0.000 -1.482) 3.086 3.732 ( -0.316 0.000 -1.445) 1.479 3.945 ( 2.676 0.000 3.300) 4.249 5.350 ( -8.897 0.000 -7.648) 11.733 11.590 ( 2.674 0.000 -0.419) 2.707 12.065 ( -0.750 0.000 0.070) 0.754 12.099 ( 2.618 0.000 -0.062) 2.619 12.513 ( -0.297 0.000 -0.044) 0.300 12.525 ( 1.070 0.000 0.068) 1.072 12.859 ( -0.891 0.000 -0.350) 0.957 25.958 ( 0.222 0.000 1.366) 1.383 25.972 ( 1.575 0.000 1.780) 2.377 26.284 ( -1.789 0.000 1.910) 2.617 26.296 ( -0.563 0.000 2.188) 2.259 26.511 ( 2.631 0.000 -0.131) 2.634 27.279 ( -2.640 0.000 -1.542) 3.058 30.481 ( 2.827 0.000 -0.155) 2.831 30.799 ( 1.241 0.000 -1.968) 2.326 31.253 ( -2.301 0.000 -0.584) 2.374 31.439 ( -2.984 0.000 -0.886) 3.112 66.448 ( 0.789 0.000 1.032) 1.299 67.784 ( -16.820 0.000 3.402) 17.160 67.989 ( -0.082 0.000 0.131) 0.155 68.005 ( 0.102 0.000 -0.502) 0.512 68.019 ( -0.424 0.000 -1.763) 1.814 68.026 ( -0.039 0.000 -1.424) 1.425 68.585 ( 15.335 0.000 16.318) 22.393 69.356 ( 1.373 0.000 -18.535) 18.586======================= Grid point 407 (78/105) =======================q-point: ( 0.22 0.00 0.42)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 0.00e+00 0.00e+00 1.56e-04 1.56e-04 Number of triplets: 270Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 2.101 ( -5.823 0.000 16.498) 17.496 2.299 ( 2.489 0.000 13.354) 13.584 2.322 ( -7.694 0.000 0.760) 7.731 2.495 ( -0.896 0.000 5.403) 5.476 2.665 ( -7.544 0.000 0.165) 7.546 2.856 ( -4.448 0.000 -8.332) 9.445 2.997 ( 4.499 0.000 -7.760) 8.970 3.288 ( 2.983 0.000 5.559) 6.309 3.632 ( -5.041 0.000 -1.964) 5.410 3.714 ( -1.781 0.000 -2.045) 2.712 4.016 ( 4.617 0.000 3.539) 5.817 5.116 ( -14.780 0.000 -5.368) 15.725 11.662 ( 4.584 0.000 -0.036) 4.585 12.043 ( -1.594 0.000 0.277) 1.618 12.167 ( 4.347 0.000 -0.174) 4.350 12.501 ( -0.956 0.000 -0.218) 0.981 12.556 ( 2.065 0.000 0.121) 2.068 12.833 ( -1.848 0.000 -0.168) 1.856 25.967 ( 0.807 0.000 0.529) 0.965 26.014 ( 2.790 0.000 1.958) 3.409 26.237 ( -2.937 0.000 1.152) 3.155 26.279 ( -1.239 0.000 2.289) 2.602 26.581 ( 4.555 0.000 -0.448) 4.577 27.205 ( -4.981 0.000 -1.229) 5.131 30.559 ( 5.211 0.000 -0.178) 5.214 30.836 ( 2.649 0.000 -1.835) 3.223 31.188 ( -4.407 0.000 -0.523) 4.438 31.358 ( -5.297 0.000 -0.952) 5.382 66.475 ( 2.131 0.000 0.476) 2.183 67.447 ( -17.594 0.000 2.353) 17.751 67.984 ( -0.331 0.000 -0.212) 0.393 68.008 ( 0.182 0.000 -0.585) 0.613 68.016 ( 0.078 0.000 -1.607) 1.609 68.025 ( -0.085 0.000 -1.336) 1.339 68.876 ( 14.336 0.000 12.441) 18.982 69.388 ( 1.738 0.000 -12.116) 12.240======================= Grid point 408 (79/105) =======================q-point: ( 0.33 0.00 0.42)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 0.00e+00 0.00e+00 1.56e-04 1.56e-04 Number of triplets: 270Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 2.004 ( -3.592 0.000 14.009) 14.462 2.177 ( -7.147 0.000 -1.829) 7.377 2.350 ( 2.705 0.000 11.590) 11.901 2.473 ( -1.395 0.000 6.499) 6.647 2.540 ( -4.561 0.000 -2.127) 5.033 2.743 ( -6.977 0.000 -9.727) 11.971 3.102 ( 6.317 0.000 -6.498) 9.063 3.364 ( 4.746 0.000 0.449) 4.767 3.518 ( -6.712 0.000 -2.741) 7.250 3.660 ( -3.822 0.000 -2.900) 4.798 4.124 ( 6.800 0.000 3.610) 7.699 4.811 ( -16.248 0.000 -2.229) 16.400 11.759 ( 5.293 0.000 0.398) 5.308 12.003 ( -2.618 0.000 0.537) 2.672 12.258 ( 4.868 0.000 -0.270) 4.875 12.473 ( -2.032 0.000 -0.341) 2.060 12.604 ( 2.885 0.000 0.170) 2.890 12.789 ( -2.754 0.000 0.023) 2.754 25.992 ( 1.820 0.000 -0.339) 1.851 26.075 ( 3.405 0.000 2.175) 4.040 26.173 ( -3.636 0.000 0.139) 3.639 26.248 ( -2.039 0.000 2.389) 3.140 26.684 ( 6.118 0.000 -0.571) 6.144 27.092 ( -6.677 0.000 -0.891) 6.736 30.676 ( 6.817 0.000 -0.218) 6.821 30.901 ( 4.207 0.000 -1.647) 4.518 31.086 ( -6.111 0.000 -0.441) 6.127 31.242 ( -6.517 0.000 -1.074) 6.605 66.537 ( 4.556 0.000 -0.224) 4.561 67.124 ( -15.738 0.000 0.441) 15.745 67.983 ( 0.329 0.000 -0.605) 0.689 68.012 ( 0.223 0.000 -0.713) 0.747 68.017 ( -0.104 0.000 -1.117) 1.122 68.023 ( -0.138 0.000 -1.203) 1.211 69.122 ( 11.050 0.000 8.849) 14.156 69.411 ( 0.312 0.000 -5.264) 5.273======================= Grid point 409 (80/105) =======================q-point: ( 0.44 0.00 0.42)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 0.00e+00 0.00e+00 1.56e-04 1.56e-04 Number of triplets: 270Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 1.981 ( 1.397 0.000 7.657) 7.783 2.052 ( -5.564 0.000 0.835) 5.626 2.400 ( 2.413 0.000 9.681) 9.977 2.441 ( -1.919 0.000 7.938) 8.167 2.515 ( 2.146 0.000 -6.723) 7.057 2.607 ( -6.656 0.000 -10.007) 12.019 3.235 ( 7.396 0.000 -5.087) 8.976 3.380 ( -7.531 0.000 -3.794) 8.433 3.464 ( 5.572 0.000 -2.182) 5.984 3.571 ( -5.294 0.000 -3.151) 6.161 4.285 ( 10.133 0.000 2.880) 10.535 4.517 ( -13.976 0.000 0.849) 14.002 11.858 ( 4.871 0.000 0.684) 4.919 11.942 ( -3.802 0.000 0.717) 3.869 12.348 ( 4.381 0.000 -0.336) 4.394 12.422 ( -3.294 0.000 -0.370) 3.315 12.664 ( 3.367 0.000 0.186) 3.373 12.730 ( -3.331 0.000 0.145) 3.335 26.038 ( 2.939 0.000 -0.800) 3.046 26.102 ( -3.659 0.000 -0.624) 3.711 26.141 ( 3.371 0.000 2.348) 4.108 26.201 ( -2.831 0.000 2.422) 3.726 26.813 ( 7.189 0.000 -0.587) 7.213 26.955 ( -7.438 0.000 -0.666) 7.468 30.815 ( 7.478 0.000 -0.277) 7.483 30.958 ( -7.200 0.000 -0.354) 7.208 30.997 ( 5.652 0.000 -1.441) 5.833 31.115 ( -6.560 0.000 -1.243) 6.677 66.658 ( 8.150 0.000 -0.726) 8.182 66.854 ( -12.255 0.000 -0.621) 12.271 67.995 ( 0.804 0.000 -0.720) 1.079 68.010 ( -0.613 0.000 -0.846) 1.044 68.016 ( 0.223 0.000 -0.871) 0.899 68.020 ( -0.189 0.000 -1.041) 1.059 69.296 ( 6.948 0.000 4.982) 8.550 69.389 ( -2.853 0.000 0.446) 2.888======================= Grid point 415 (81/105) =======================q-point: ( 0.11 0.11 0.42)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 0.00e+00 0.00e+00 1.56e-04 1.56e-04 Number of triplets: 270Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 2.188 ( -2.968 -2.968 17.358) 17.858 2.243 ( -0.085 -0.085 13.224) 13.225 2.421 ( -4.370 -4.370 3.546) 7.125 2.481 ( -1.605 -1.605 4.157) 4.737 2.749 ( -5.015 -5.015 0.903) 7.149 2.891 ( -0.942 -0.942 -8.114) 8.223 2.935 ( -0.527 -0.527 -7.291) 7.329 3.279 ( 2.896 2.896 8.294) 9.250 3.618 ( -5.803 -5.803 -1.480) 8.339 3.791 ( 2.517 2.517 -1.809) 3.993 3.967 ( 2.261 2.261 3.399) 4.667 5.267 ( -8.421 -8.421 -6.895) 13.760 11.616 ( 2.577 2.577 -0.268) 3.654 12.057 ( -0.797 -0.797 0.029) 1.127 12.124 ( 2.473 2.473 0.007) 3.497 12.484 ( -1.540 -1.540 -0.043) 2.178 12.562 ( 2.358 2.358 0.007) 3.335 12.854 ( -0.629 -0.629 -0.270) 0.930 25.924 ( -1.582 -1.582 1.496) 2.692 26.022 ( 3.317 3.317 1.356) 4.883 26.220 ( -3.869 -3.869 2.244) 5.913 26.343 ( 2.001 2.001 1.550) 3.227 26.531 ( 2.090 2.090 -0.208) 2.963 27.255 ( -2.508 -2.508 -1.412) 3.818 30.505 ( 2.447 2.447 -0.172) 3.465 30.812 ( 1.358 1.358 -1.910) 2.709 31.229 ( -2.463 -2.463 -0.575) 3.530 31.414 ( -2.510 -2.510 -0.893) 3.661 66.452 ( 0.471 0.471 0.816) 1.053 67.643 ( -12.840 -12.840 3.262) 18.449 67.982 ( -0.542 -0.542 -0.143) 0.780 68.004 ( -0.061 -0.061 0.242) 0.257 68.020 ( -0.087 -0.087 -2.081) 2.084 68.025 ( 0.074 0.074 -1.656) 1.659 68.715 ( 11.433 11.433 14.573) 21.767 69.373 ( 1.627 1.627 -16.049) 16.214======================= Grid point 416 (82/105) =======================q-point: ( 0.22 0.11 0.42)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 0.00e+00 0.00e+00 1.56e-04 1.56e-04 Number of triplets: 486Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 2.090 ( -6.085 -1.567 17.746) 18.826 2.265 ( 1.185 -2.773 10.596) 11.017 2.301 ( -6.516 -2.410 2.529) 7.394 2.456 ( -1.288 -3.412 4.547) 5.829 2.626 ( -7.100 -4.056 -0.539) 8.195 2.844 ( -4.648 -1.025 -8.036) 9.340 2.939 ( 1.809 -5.106 -6.139) 8.187 3.358 ( 5.034 6.065 1.806) 8.086 3.497 ( -6.622 -9.011 -1.783) 11.324 3.814 ( -0.234 5.437 -2.605) 6.034 4.028 ( 3.995 1.249 3.589) 5.513 5.046 ( -13.959 -7.127 -4.825) 16.399 11.684 ( 4.379 2.273 0.106) 4.935 12.035 ( -1.448 -0.755 0.169) 1.642 12.187 ( 3.861 1.911 -0.022) 4.308 12.457 ( -1.276 -2.813 -0.150) 3.093 12.609 ( 2.482 3.775 0.008) 4.517 12.835 ( -1.356 0.117 -0.085) 1.364 25.904 ( -0.466 -3.669 1.111) 3.862 26.092 ( 3.924 5.204 1.044) 6.601 26.143 ( -4.058 -5.803 1.909) 7.334 26.364 ( 0.195 4.758 1.135) 4.895 26.591 ( 4.176 1.147 -0.376) 4.347 27.184 ( -4.736 -2.130 -1.096) 5.307 30.573 ( 4.487 1.353 -0.230) 4.692 30.852 ( 2.875 1.691 -1.745) 3.765 31.160 ( -4.666 -2.846 -0.558) 5.494 31.346 ( -4.468 -1.245 -0.916) 4.728 66.470 ( 1.553 -0.423 0.237) 1.627 67.357 ( -15.927 -8.879 1.679) 18.312 67.971 ( -0.518 -1.121 -0.237) 1.258 68.002 ( -0.175 -0.492 0.266) 0.586 68.023 ( 0.385 0.479 -2.082) 2.171 68.027 ( 0.150 0.301 -1.639) 1.673 68.957 ( 12.662 7.600 11.756) 18.876 69.411 ( 2.070 2.193 -10.297) 10.729======================= Grid point 417 (83/105) =======================q-point: ( 0.33 0.11 0.42)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 0.00e+00 0.00e+00 1.56e-04 1.56e-04 Number of triplets: 486Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 1.987 ( -3.882 -1.948 14.828) 15.451 2.156 ( -7.036 -2.304 -1.547) 7.564 2.314 ( 2.342 -3.217 10.284) 11.028 2.425 ( -1.926 -4.248 4.897) 6.763 2.511 ( -3.945 -3.309 -2.131) 5.572 2.724 ( -7.357 -2.054 -9.898) 12.503 3.000 ( 4.353 -7.920 -4.966) 10.312 3.363 ( -7.037 -10.624 -2.337) 12.956 3.467 ( 6.012 7.919 -2.102) 10.163 3.781 ( -3.118 7.427 -3.597) 8.821 4.123 ( 6.068 -0.056 3.593) 7.052 4.758 ( -15.258 -5.327 -1.937) 16.277 11.776 ( 4.978 1.748 0.510) 5.301 12.000 ( -2.326 -0.382 0.439) 2.397 12.265 ( 4.119 0.790 -0.111) 4.195 12.431 ( -1.524 -3.104 -0.251) 3.468 12.657 ( 2.526 4.317 0.074) 5.002 12.801 ( -2.077 1.241 0.094) 2.422 25.908 ( 0.898 -5.328 0.616) 5.438 26.065 ( -3.950 -6.889 1.228) 8.035 26.170 ( 4.107 6.506 0.841) 7.740 26.352 ( -1.465 6.429 0.901) 6.655 26.688 ( 5.807 0.448 -0.455) 5.842 27.077 ( -6.355 -1.561 -0.755) 6.587 30.673 ( 5.903 -0.226 -0.328) 5.916 30.922 ( 4.440 2.089 -1.504) 5.132 31.054 ( -6.227 -3.102 -0.545) 6.978 31.248 ( -5.658 0.323 -0.965) 5.749 66.520 ( 3.815 -1.726 -0.493) 4.216 67.058 ( -14.718 -6.599 -0.088) 16.130 67.967 ( 0.147 -1.377 -0.351) 1.428 67.997 ( -0.361 -0.991 0.080) 1.057 68.030 ( 0.261 0.828 -1.630) 1.847 68.031 ( 0.297 0.712 -1.614) 1.789 69.179 ( 10.177 5.510 8.628) 14.435 69.440 ( 0.636 2.805 -4.118) 5.024======================= Grid point 418 (84/105) =======================q-point: ( 0.44 0.11 0.42)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 0.00e+00 0.00e+00 1.56e-04 1.56e-04 Number of triplets: 486Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 1.960 ( 1.298 -2.256 8.216) 8.618 2.031 ( -5.603 -2.252 1.259) 6.168 2.358 ( 2.116 -3.811 7.856) 8.984 2.393 ( -1.524 -4.283 5.349) 7.020 2.491 ( 1.996 -3.011 -5.719) 6.764 2.582 ( -6.831 -2.783 -10.057) 12.472 3.101 ( 6.056 -9.928 -3.921) 12.272 3.227 ( -6.967 -10.957 -3.073) 13.343 3.587 ( 6.204 8.769 -3.773) 11.385 3.699 ( -5.269 8.533 -4.137) 10.849 4.269 ( 9.273 -1.582 2.842) 9.827 4.483 ( -12.992 -3.377 0.920) 13.455 11.868 ( 4.482 1.035 0.733) 4.658 11.945 ( -3.419 0.264 0.684) 3.496 12.339 ( 3.442 -0.726 -0.209) 3.524 12.395 ( -2.369 -2.248 -0.272) 3.277 12.707 ( 2.613 3.789 0.157) 4.605 12.757 ( -2.534 2.577 0.179) 3.618 25.939 ( 2.294 -6.495 0.380) 6.898 25.994 ( -3.382 -7.074 0.609) 7.865 26.246 ( 3.734 7.171 0.766) 8.121 26.310 ( -2.815 7.172 0.787) 7.744 26.811 ( 6.852 -0.200 -0.457) 6.870 26.946 ( -7.087 -0.888 -0.530) 7.162 30.795 ( 6.706 -1.785 -0.439) 6.954 30.927 ( -6.880 -2.806 -0.514) 7.448 31.020 ( 5.632 2.173 -1.255) 6.165 31.134 ( -6.064 1.585 -1.068) 6.358 66.625 ( 7.333 -3.245 -1.039) 8.086 66.805 ( -11.390 -4.855 -1.011) 12.423 67.975 ( 0.629 -1.508 -0.281) 1.658 67.987 ( -0.604 -1.388 -0.119) 1.518 68.034 ( 0.158 1.060 -1.428) 1.785 68.035 ( 0.057 1.050 -1.494) 1.827 69.339 ( 6.418 4.268 5.159) 9.275 69.424 ( -2.483 3.445 1.055) 4.375======================= Grid point 425 (85/105) =======================q-point: ( 0.22 0.22 0.42)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 0.00e+00 0.00e+00 1.56e-04 1.56e-04 Number of triplets: 270Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 2.022 ( -5.277 -5.277 19.365) 20.753 2.205 ( -4.996 -4.996 0.630) 7.093 2.246 ( -1.083 -1.083 8.633) 8.768 2.393 ( -2.954 -2.954 2.905) 5.088 2.519 ( -6.435 -6.435 -1.868) 9.291 2.809 ( -5.763 -5.763 -8.244) 11.593 2.841 ( -1.578 -1.578 -5.969) 6.373 3.322 ( -8.969 -8.969 -1.783) 12.809 3.488 ( 7.105 7.105 -2.082) 10.261 3.889 ( 2.229 2.229 -3.617) 4.798 4.063 ( 2.383 2.383 3.675) 4.987 4.859 ( -11.708 -11.708 -3.296) 16.883 11.744 ( 3.746 3.746 0.438) 5.316 12.016 ( -1.230 -1.230 0.097) 1.742 12.234 ( 2.785 2.785 0.196) 3.944 12.410 ( -2.056 -2.056 -0.171) 2.913 12.681 ( 3.569 3.569 -0.019) 5.047 12.836 ( -0.037 -0.037 0.092) 0.106 25.845 ( -2.346 -2.346 0.904) 3.439 26.034 ( -5.384 -5.384 1.703) 7.803 26.195 ( 5.387 5.387 0.450) 7.632 26.438 ( 2.722 2.722 0.429) 3.873 26.628 ( 2.819 2.819 -0.264) 3.995 27.125 ( -4.032 -4.032 -0.774) 5.755 30.611 ( 2.604 2.604 -0.366) 3.701 30.900 ( 3.313 3.313 -1.509) 4.922 31.084 ( -4.922 -4.922 -0.629) 6.989 31.309 ( -2.590 -2.590 -0.848) 3.760 66.464 ( -0.041 -0.041 -0.395) 0.400 67.139 ( -12.853 -12.853 0.139) 18.177 67.950 ( -0.859 -0.859 -0.173) 1.227 67.991 ( -0.631 -0.631 0.533) 1.039 68.034 ( 0.719 0.719 -2.098) 2.331 68.036 ( 0.525 0.525 -1.744) 1.896 69.132 ( 9.838 9.838 10.125) 17.207 69.462 ( 2.836 2.836 -6.052) 7.260======================= Grid point 426 (86/105) =======================q-point: ( 0.33 0.22 0.42)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 0.00e+00 0.00e+00 1.56e-04 1.56e-04 Number of triplets: 486Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 1.923 ( -4.030 -4.594 15.788) 16.929 2.089 ( -6.421 -4.449 -1.881) 8.035 2.255 ( 1.210 -2.264 6.791) 7.260 2.336 ( -2.786 -4.778 1.499) 5.731 2.415 ( -3.523 -6.052 -2.280) 7.365 2.658 ( -8.794 -5.285 -10.852) 14.934 2.854 ( 2.044 -6.408 -4.455) 8.068 3.159 ( -7.938 -10.214 -1.985) 13.087 3.623 ( 6.774 7.782 -4.185) 11.134 3.897 ( -1.290 4.495 -4.718) 6.643 4.124 ( 4.149 0.194 3.572) 5.478 4.620 ( -12.557 -8.577 -1.100) 15.246 11.820 ( 4.031 2.682 0.730) 4.896 11.988 ( -1.720 -0.808 0.239) 1.915 12.287 ( 2.560 1.352 0.295) 2.910 12.378 ( -1.331 -2.251 -0.124) 2.618 12.743 ( 2.790 4.289 0.031) 5.117 12.831 ( -0.485 1.704 0.221) 1.785 25.817 ( -0.583 -3.999 0.524) 4.075 25.939 ( -4.445 -6.066 1.112) 7.602 26.295 ( 4.941 6.328 0.025) 8.028 26.464 ( -0.032 5.045 0.050) 5.045 26.702 ( 4.742 1.018 -0.210) 4.854 27.033 ( -5.433 -2.974 -0.437) 6.209 30.672 ( 3.837 0.266 -0.528) 3.882 30.977 ( 4.448 3.347 -1.214) 5.697 30.978 ( -5.840 -4.533 -0.694) 7.425 31.247 ( -3.838 -0.484 -0.810) 3.952 66.478 ( 1.823 -2.294 -1.184) 3.160 66.892 ( -12.341 -10.018 -1.248) 15.945 67.941 ( -0.027 -1.080 -0.113) 1.086 67.977 ( -0.743 -0.972 0.465) 1.309 68.046 ( 0.540 0.881 -1.590) 1.897 68.048 ( 0.623 0.943 -1.873) 2.188 69.311 ( 8.349 7.568 7.999) 13.819 69.507 ( 1.422 3.723 -1.434) 4.236======================= Grid point 427 (87/105) =======================q-point: ( 0.44 0.22 0.42)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 0.00e+00 0.00e+00 1.56e-04 1.56e-04 Number of triplets: 486Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 1.894 ( 1.330 -4.352 8.499) 9.640 1.968 ( -5.728 -4.043 1.204) 7.113 2.282 ( 1.518 -3.484 3.599) 5.234 2.306 ( -0.809 -4.317 0.996) 4.503 2.394 ( 1.810 -6.768 -5.021) 8.619 2.492 ( -7.718 -6.611 -10.710) 14.764 2.916 ( 4.395 -8.703 -3.193) 10.259 3.020 ( -6.390 -10.074 -2.428) 12.175 3.745 ( 5.884 7.415 -5.113) 10.759 3.843 ( -4.154 6.267 -5.263) 9.178 4.229 ( 7.028 -2.317 2.763) 7.899 4.397 ( -10.368 -5.265 1.130) 11.683 11.893 ( 3.379 1.333 0.762) 3.711 11.948 ( -2.450 0.059 0.530) 2.508 12.328 ( 1.744 -0.250 0.228) 1.776 12.355 ( -1.169 -1.600 0.039) 1.982 12.788 ( 1.889 4.253 0.134) 4.656 12.816 ( -1.111 3.313 0.224) 3.502 25.824 ( 1.321 -5.263 0.341) 5.437 25.867 ( -3.067 -6.000 0.557) 6.762 26.381 ( 3.893 6.630 -0.166) 7.690 26.441 ( -2.262 6.255 -0.137) 6.653 26.805 ( 5.856 -0.407 -0.173) 5.873 26.921 ( -6.079 -1.719 -0.224) 6.321 30.758 ( 5.030 -1.894 -0.650) 5.414 30.863 ( -5.865 -3.561 -0.702) 6.898 31.069 ( 5.014 2.771 -0.981) 5.812 31.164 ( -4.727 1.401 -0.844) 5.002 66.544 ( 5.199 -4.824 -1.795) 7.316 66.682 ( -9.207 -7.403 -1.899) 11.966 67.948 ( 0.621 -1.191 0.044) 1.343 67.962 ( -0.821 -1.162 0.263) 1.447 68.055 ( 0.290 1.091 -1.509) 1.885 68.056 ( 0.183 1.094 -1.622) 1.965 69.442 ( 5.180 5.920 5.504) 9.601 69.507 ( -1.573 4.700 2.455) 5.531======================= Grid point 435 (88/105) =======================q-point: ( 0.33 0.33 0.42)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 0.00e+00 0.00e+00 1.56e-04 1.56e-04 Number of triplets: 270Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 1.836 ( -3.473 -3.473 12.306) 13.249 2.000 ( -4.636 -4.636 -4.737) 8.088 2.232 ( -5.422 -5.422 -1.861) 7.890 2.234 ( -0.162 -0.162 3.773) 3.780 2.321 ( -3.252 -3.252 -1.075) 4.723 2.513 ( -9.364 -9.364 -12.509) 18.216 2.777 ( -1.618 -1.618 -3.190) 3.926 2.982 ( -8.042 -8.042 -1.658) 11.494 3.760 ( 6.395 6.395 -5.453) 10.560 3.951 ( 1.018 1.018 -6.111) 6.278 4.136 ( 1.392 1.392 3.682) 4.176 4.448 ( -8.889 -8.889 0.145) 12.572 11.872 ( 2.552 2.552 0.801) 3.697 11.970 ( -1.099 -1.099 0.151) 1.561 12.312 ( 1.207 1.207 0.706) 1.847 12.347 ( -0.966 -0.966 0.179) 1.378 12.815 ( 3.119 3.119 0.054) 4.412 12.861 ( 1.226 1.226 0.270) 1.755 25.759 ( -1.997 -1.997 0.154) 2.829 25.837 ( -4.511 -4.511 0.583) 6.406 26.408 ( 5.326 5.326 -0.531) 7.551 26.536 ( 2.195 2.195 -0.472) 3.140 26.733 ( 2.418 2.418 -0.006) 3.419 26.965 ( -4.042 -4.042 -0.122) 5.718 30.688 ( 1.418 1.418 -0.690) 2.121 30.886 ( -4.864 -4.864 -0.783) 6.923 31.048 ( 3.881 3.881 -0.953) 5.571 31.227 ( -1.671 -1.671 -0.709) 2.467 66.444 ( -0.882 -0.882 -1.997) 2.355 66.698 ( -9.568 -9.568 -2.277) 13.721 67.929 ( -0.220 -0.220 0.030) 0.313 67.960 ( -0.874 -0.874 0.494) 1.331 68.063 ( 0.788 0.788 -1.425) 1.809 68.065 ( 0.783 0.783 -1.659) 1.994 69.450 ( 6.498 6.498 7.027) 11.569 69.569 ( 2.410 2.410 1.493) 3.721======================= Grid point 436 (89/105) =======================q-point: ( 0.44 0.33 0.42)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 0.00e+00 0.00e+00 1.56e-04 1.56e-04 Number of triplets: 486Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 1.819 ( 1.926 -2.677 4.742) 5.776 1.900 ( -5.661 -2.354 -2.843) 6.758 2.193 ( 2.222 -7.786 -6.168) 10.178 2.241 ( 0.234 -1.608 0.670) 1.757 2.277 ( -1.388 -3.923 -1.342) 4.372 2.333 ( -8.040 -9.338 -10.247) 16.026 2.783 ( 2.090 -4.936 -2.097) 5.756 2.854 ( -5.226 -7.060 -1.614) 8.931 3.867 ( 4.721 5.223 -6.235) 9.405 3.937 ( -2.375 3.434 -6.641) 7.844 4.187 ( 4.061 -1.841 3.008) 5.379 4.294 ( -6.944 -5.171 1.592) 8.803 11.915 ( 1.895 0.947 0.597) 2.201 11.946 ( -1.377 -0.298 0.297) 1.440 12.330 ( 0.575 0.308 0.843) 1.066 12.337 ( -0.299 -0.370 0.602) 0.767 12.860 ( 1.527 3.100 0.128) 3.458 12.874 ( 0.041 2.492 0.219) 2.502 25.742 ( 0.272 -3.201 -0.068) 3.214 25.769 ( -2.519 -4.077 0.089) 4.794 26.495 ( 3.670 5.189 -0.764) 6.402 26.544 ( -1.237 4.317 -0.718) 4.548 26.797 ( 4.087 -0.338 0.078) 4.102 26.881 ( -4.525 -2.356 0.054) 5.102 30.729 ( 2.879 -0.991 -0.787) 3.145 30.797 ( -4.183 -3.157 -0.817) 5.304 31.121 ( 3.622 2.478 -0.769) 4.455 31.183 ( -2.806 0.533 -0.689) 2.939 66.457 ( 2.400 -3.811 -2.605) 5.203 66.542 ( -6.443 -6.720 -2.747) 9.707 67.932 ( 0.460 -0.487 0.184) 0.695 67.944 ( -0.769 -0.751 0.359) 1.133 68.074 ( 0.367 0.904 -1.312) 1.635 68.076 ( 0.260 0.887 -1.406) 1.682 69.549 ( 3.728 4.894 5.713) 8.396 69.589 ( -0.415 3.547 3.920) 5.302======================= Grid point 445 (90/105) =======================q-point: ( 0.44 0.44 0.42)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 0.00e+00 0.00e+00 1.56e-04 1.56e-04 Number of triplets: 270Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 1.816 ( 2.490 2.490 -2.958) 4.599 1.875 ( -1.708 -1.708 -8.920) 9.241 2.064 ( -2.557 -2.557 -4.576) 5.832 2.138 ( -8.292 -8.292 -9.542) 15.118 2.232 ( 0.016 0.016 -0.207) 0.209 2.244 ( -1.256 -1.256 -0.741) 1.925 2.729 ( -0.721 -0.721 -1.162) 1.546 2.754 ( -3.287 -3.287 -1.022) 4.760 3.946 ( 2.922 2.922 -7.453) 8.522 3.973 ( 0.237 0.237 -8.030) 8.037 4.170 ( 0.411 0.411 3.562) 3.609 4.209 ( -3.439 -3.439 2.625) 5.527 11.929 ( 0.565 0.565 0.330) 0.865 11.939 ( -0.443 -0.443 0.196) 0.657 12.335 ( 0.184 0.184 1.236) 1.263 12.336 ( 0.089 0.089 1.129) 1.136 12.902 ( 1.235 1.235 0.140) 1.752 12.906 ( 0.793 0.793 0.176) 1.135 25.703 ( -0.774 -0.774 -0.376) 1.158 25.713 ( -1.735 -1.735 -0.319) 2.474 26.575 ( 2.884 2.884 -1.030) 4.207 26.597 ( 0.849 0.849 -1.020) 1.576 26.800 ( 0.952 0.952 0.224) 1.364 26.834 ( -2.366 -2.366 0.202) 3.352 30.723 ( 0.454 0.454 -0.859) 1.072 30.747 ( -1.994 -1.994 -0.869) 2.951 31.161 ( 1.666 1.666 -0.642) 2.442 31.183 ( -0.576 -0.576 -0.615) 1.021 66.412 ( -0.570 -0.570 -3.132) 3.234 66.440 ( -3.529 -3.529 -3.196) 5.926 67.928 ( 0.066 0.066 0.259) 0.276 67.933 ( -0.419 -0.419 0.324) 0.675 68.087 ( 0.376 0.376 -1.141) 1.259 68.088 ( 0.328 0.328 -1.178) 1.266 69.620 ( 2.271 2.271 5.589) 6.446 69.633 ( 0.876 0.876 5.007) 5.158======================= Grid point 486 (91/105) =======================q-point: ( 0.00 0.00 -0.50)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 0.00e+00 0.00e+00 1.56e-04 1.56e-04 Number of triplets: 60Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 2.439 ( 0.000 0.000 0.000) 0.000 2.439 ( 0.000 0.000 0.000) 0.000 2.540 ( 0.000 0.000 0.000) 0.000 2.540 ( -0.000 -0.000 0.000) 0.000 2.793 ( -0.000 -0.000 0.000) 0.000 2.793 ( 0.000 0.000 0.000) 0.000 2.885 ( -0.000 0.000 -0.000) 0.000 3.408 ( 0.000 0.000 0.000) 0.000 3.720 ( 0.000 0.000 0.000) 0.000 3.720 ( 0.000 0.000 0.000) 0.000 3.950 ( 0.000 0.000 0.000) 0.000 5.347 ( -0.000 0.000 0.000) 0.000 11.558 ( 0.000 0.000 0.000) 0.000 12.073 ( 0.000 0.000 0.000) 0.000 12.073 ( 0.000 0.000 0.000) 0.000 12.515 ( 0.000 0.000 0.000) 0.000 12.515 ( 0.000 -0.000 0.000) 0.000 12.864 ( 0.000 0.000 0.000) 0.000 25.974 ( 0.000 0.000 0.000) 0.000 25.974 ( 0.000 -0.000 0.000) 0.000 26.323 ( 0.000 0.000 0.000) 0.000 26.323 ( 0.000 -0.000 0.000) 0.000 26.485 ( 0.000 0.000 0.000) 0.000 27.288 ( -0.000 -0.000 0.000) 0.000 30.452 ( 0.000 0.000 0.000) 0.000 30.766 ( 0.000 0.000 0.000) 0.000 31.269 ( 0.000 0.000 0.000) 0.000 31.459 ( 0.000 0.000 0.000) 0.000 66.454 ( 0.000 0.000 0.000) 0.000 67.988 ( 0.000 -0.000 0.000) 0.000 68.001 ( 0.000 0.000 0.000) 0.000 68.001 ( 0.000 0.000 0.000) 0.000 68.010 ( 0.000 -0.000 -0.000) 0.000 68.010 ( -0.000 -0.000 -0.000) 0.000 68.715 ( -0.000 -0.000 0.000) 0.000 69.015 ( 0.000 0.000 0.000) 0.000======================= Grid point 488 (92/105) =======================q-point: ( 0.11 0.00 -0.50)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 0.00e+00 0.00e+00 1.56e-04 1.56e-04 Number of triplets: 160Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 2.408 ( -3.170 0.000 0.000) 3.170 2.445 ( 0.612 0.000 0.000) 0.612 2.475 ( -6.384 0.000 -0.000) 6.384 2.541 ( 0.124 0.000 0.000) 0.124 2.776 ( -1.923 0.000 0.000) 1.923 2.820 ( 2.779 0.000 0.000) 2.779 2.824 ( -5.979 0.000 0.000) 5.979 3.387 ( -1.840 0.000 0.000) 1.840 3.692 ( -2.891 0.000 0.000) 2.891 3.715 ( -0.615 0.000 0.000) 0.615 3.978 ( 2.786 0.000 0.000) 2.786 5.269 ( -7.897 0.000 0.000) 7.897 11.586 ( 2.827 0.000 0.000) 2.827 12.066 ( -0.672 0.000 0.000) 0.672 12.098 ( 2.566 0.000 0.000) 2.566 12.512 ( -0.377 0.000 0.000) 0.377 12.526 ( 1.094 0.000 0.000) 1.094 12.856 ( -0.816 0.000 0.000) 0.816 25.972 ( -0.124 0.000 0.000) 0.124 25.990 ( 1.643 0.000 0.000) 1.643 26.303 ( -2.048 0.000 0.000) 2.048 26.318 ( -0.521 0.000 0.000) 0.521 26.510 ( 2.457 0.000 0.000) 2.457 27.263 ( -2.513 0.000 0.000) 2.513 30.480 ( 2.819 0.000 0.000) 2.819 30.779 ( 1.291 0.000 0.000) 1.291 31.247 ( -2.279 0.000 0.000) 2.279 31.430 ( -3.004 0.000 0.000) 3.004 66.459 ( 0.572 0.000 0.000) 0.572 67.815 ( -16.125 0.000 0.000) 16.125 67.993 ( 0.400 0.000 -0.000) 0.400 67.998 ( -1.059 0.000 0.000) 1.059 68.002 ( 0.060 0.000 0.000) 0.060 68.010 ( 0.005 0.000 -0.000) 0.005 68.863 ( 12.268 0.000 0.000) 12.268 69.060 ( 4.420 0.000 0.000) 4.420======================= Grid point 490 (93/105) =======================q-point: ( 0.22 0.00 -0.50)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 0.00e+00 0.00e+00 1.56e-04 1.56e-04 Number of triplets: 160Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 2.318 ( -9.175 0.000 0.000) 9.175 2.321 ( -5.720 0.000 -0.000) 5.720 2.461 ( 1.036 0.000 0.000) 1.036 2.542 ( -0.110 0.000 0.000) 0.110 2.677 ( -8.645 0.000 -0.000) 8.645 2.709 ( -5.257 0.000 0.000) 5.257 2.899 ( 5.434 0.000 0.000) 5.434 3.359 ( -0.525 0.000 0.000) 0.525 3.611 ( -5.405 0.000 0.000) 5.405 3.689 ( -2.229 0.000 0.000) 2.229 4.052 ( 4.741 0.000 0.000) 4.741 5.061 ( -13.121 0.000 0.000) 13.121 11.661 ( 4.818 0.000 0.000) 4.818 12.046 ( -1.462 0.000 0.000) 1.462 12.166 ( 4.287 0.000 0.000) 4.287 12.499 ( -1.042 0.000 0.000) 1.042 12.557 ( 2.096 0.000 0.000) 2.096 12.832 ( -1.741 0.000 0.000) 1.741 25.973 ( 0.315 0.000 0.000) 0.315 26.034 ( 2.899 0.000 0.000) 2.899 26.249 ( -3.443 0.000 0.000) 3.443 26.302 ( -1.178 0.000 0.000) 1.178 26.576 ( 4.443 0.000 0.000) 4.443 27.192 ( -4.797 0.000 0.000) 4.797 30.558 ( 5.195 0.000 0.000) 5.195 30.817 ( 2.738 0.000 0.000) 2.738 31.183 ( -4.368 0.000 0.000) 4.368 31.348 ( -5.346 0.000 0.000) 5.346 66.480 ( 1.766 0.000 0.000) 1.766 67.470 ( -18.618 0.000 0.000) 18.618 67.979 ( -0.704 0.000 0.000) 0.704 68.002 ( 0.446 0.000 0.000) 0.446 68.003 ( 0.102 0.000 0.000) 0.102 68.010 ( -0.002 0.000 -0.000) 0.002 69.101 ( 11.498 0.000 0.000) 11.498 69.169 ( 6.391 0.000 -0.000) 6.391======================= Grid point 492 (94/105) =======================q-point: ( 0.33 0.00 -0.50)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 0.00e+00 0.00e+00 1.56e-04 1.56e-04 Number of triplets: 160Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 2.154 ( -7.128 0.000 0.000) 7.128 2.199 ( -6.510 0.000 0.000) 6.510 2.483 ( 1.183 0.000 0.000) 1.183 2.521 ( -6.829 0.000 -0.000) 6.829 2.536 ( -0.487 0.000 0.000) 0.487 2.584 ( -7.124 0.000 0.000) 7.124 3.024 ( 7.398 0.000 0.000) 7.398 3.378 ( 2.493 0.000 0.000) 2.493 3.488 ( -7.258 0.000 0.000) 7.258 3.628 ( -4.046 0.000 0.000) 4.046 4.160 ( 6.686 0.000 0.000) 6.686 4.790 ( -14.455 0.000 0.000) 14.455 11.763 ( 5.498 0.000 0.000) 5.498 12.009 ( -2.489 0.000 0.000) 2.489 12.255 ( 4.824 0.000 0.000) 4.824 12.470 ( -2.071 0.000 0.000) 2.071 12.605 ( 2.904 0.000 0.000) 2.904 12.789 ( -2.667 0.000 0.000) 2.667 25.989 ( 1.440 0.000 0.000) 1.440 26.097 ( 3.512 0.000 0.000) 3.512 26.175 ( -4.139 0.000 0.000) 4.139 26.272 ( -1.996 0.000 0.000) 1.996 26.678 ( 6.091 0.000 0.000) 6.091 27.083 ( -6.520 0.000 0.000) 6.520 30.674 ( 6.791 0.000 0.000) 6.791 30.885 ( 4.314 0.000 0.000) 4.314 31.082 ( -6.064 0.000 0.000) 6.064 31.232 ( -6.594 0.000 0.000) 6.594 66.535 ( 4.190 0.000 0.000) 4.190 67.127 ( -16.562 0.000 0.000) 16.562 67.975 ( 0.300 0.000 0.000) 0.300 68.005 ( 0.116 0.000 0.000) 0.116 68.007 ( 0.029 0.000 0.000) 0.029 68.010 ( -0.028 0.000 0.000) 0.028 69.284 ( 7.209 0.000 0.000) 7.209 69.288 ( 5.564 0.000 -0.000) 5.564======================= Grid point 494 (95/105) =======================q-point: ( 0.44 0.00 -0.50)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 0.00e+00 0.00e+00 1.56e-04 1.56e-04 Number of triplets: 160Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 2.067 ( -1.622 0.000 -0.000) 1.622 2.093 ( -3.977 0.000 0.000) 3.977 2.437 ( -1.527 0.000 -0.000) 1.527 2.466 ( -4.335 0.000 0.000) 4.335 2.505 ( 1.085 0.000 0.000) 1.085 2.524 ( -0.830 0.000 0.000) 0.830 3.177 ( 8.350 0.000 0.000) 8.350 3.338 ( -8.276 0.000 0.000) 8.276 3.447 ( 4.469 0.000 0.000) 4.469 3.540 ( -4.956 0.000 0.000) 4.956 4.314 ( 9.459 0.000 0.000) 9.459 4.526 ( -12.609 0.000 0.000) 12.609 11.865 ( 4.958 0.000 0.000) 4.958 11.949 ( -3.754 0.000 0.000) 3.754 12.344 ( 4.354 0.000 0.000) 4.354 12.418 ( -3.290 0.000 0.000) 3.290 12.666 ( 3.364 0.000 0.000) 3.364 12.731 ( -3.290 0.000 0.000) 3.290 26.030 ( 2.855 0.000 0.000) 2.855 26.096 ( -3.918 0.000 0.000) 3.918 26.165 ( 3.436 0.000 0.000) 3.436 26.226 ( -2.837 0.000 0.000) 2.837 26.807 ( 7.167 0.000 0.000) 7.167 26.948 ( -7.355 0.000 0.000) 7.355 30.812 ( 7.442 0.000 0.000) 7.442 30.954 ( -7.156 0.000 0.000) 7.156 30.982 ( 5.761 0.000 0.000) 5.761 31.103 ( -6.657 0.000 0.000) 6.657 66.650 ( 7.990 0.000 0.000) 7.990 66.846 ( -12.524 0.000 0.000) 12.524 67.987 ( 0.818 0.000 0.000) 0.818 68.002 ( -0.572 0.000 0.000) 0.572 68.008 ( 0.101 0.000 0.000) 0.101 68.009 ( -0.066 0.000 0.000) 0.066 69.368 ( 2.481 0.000 0.000) 2.481 69.373 ( 2.107 0.000 -0.000) 2.107======================= Grid point 506 (96/105) =======================q-point: ( 0.11 0.11 -0.50)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 0.00e+00 0.00e+00 1.56e-04 1.56e-04 Number of triplets: 160Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 2.411 ( -1.598 -1.598 0.000) 2.261 2.414 ( -1.261 -1.261 0.000) 1.783 2.443 ( -4.774 -4.774 -0.000) 6.751 2.509 ( -1.650 -1.650 0.000) 2.334 2.767 ( -5.690 -5.690 -0.000) 8.047 2.785 ( -0.352 -0.352 0.000) 0.497 2.805 ( -0.521 -0.521 0.000) 0.737 3.381 ( -0.310 -0.310 0.000) 0.438 3.602 ( -5.877 -5.877 0.000) 8.312 3.769 ( 2.142 2.142 0.000) 3.029 4.002 ( 2.349 2.349 0.000) 3.322 5.194 ( -7.514 -7.514 0.000) 10.626 11.613 ( 2.728 2.728 0.000) 3.858 12.057 ( -0.780 -0.780 0.000) 1.103 12.124 ( 2.489 2.489 0.000) 3.519 12.483 ( -1.580 -1.580 0.000) 2.235 12.563 ( 2.346 2.346 0.000) 3.318 12.851 ( -0.550 -0.550 0.000) 0.778 25.940 ( -1.696 -1.696 0.000) 2.398 26.036 ( 3.137 3.137 0.000) 4.436 26.242 ( -3.902 -3.902 0.000) 5.519 26.359 ( 1.737 1.737 0.000) 2.457 26.529 ( 2.021 2.021 0.000) 2.858 27.240 ( -2.379 -2.379 0.000) 3.364 30.503 ( 2.428 2.428 0.000) 3.433 30.792 ( 1.420 1.420 0.000) 2.008 31.224 ( -2.455 -2.455 0.000) 3.472 31.405 ( -2.517 -2.517 0.000) 3.560 66.461 ( 0.246 0.246 0.000) 0.348 67.674 ( -13.202 -13.202 0.000) 18.671 67.988 ( 0.160 0.160 0.000) 0.226 67.990 ( -0.957 -0.957 -0.000) 1.354 68.007 ( 0.130 0.130 0.000) 0.184 68.008 ( -0.019 -0.019 0.000) 0.026 68.971 ( 9.638 9.638 0.000) 13.630 69.105 ( 4.373 4.373 -0.000) 6.185======================= Grid point 508 (97/105) =======================q-point: ( 0.22 0.11 -0.50)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 0.00e+00 0.00e+00 1.56e-04 1.56e-04 Number of triplets: 284Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 2.298 ( -8.999 -2.409 0.000) 9.316 2.321 ( -6.032 -0.086 0.000) 6.033 2.425 ( 0.774 -3.648 0.000) 3.729 2.494 ( -0.456 -4.317 0.000) 4.342 2.625 ( -8.360 -5.155 -0.000) 9.821 2.708 ( -6.425 -0.273 0.000) 6.431 2.847 ( 3.654 -5.059 0.000) 6.241 3.392 ( 1.850 3.321 0.000) 3.801 3.479 ( -6.921 -8.926 0.000) 11.295 3.783 ( -0.741 4.971 0.000) 5.026 4.064 ( 4.086 1.282 0.000) 4.283 4.997 ( -12.444 -6.456 0.000) 14.018 11.685 ( 4.604 2.414 0.000) 5.199 12.037 ( -1.330 -0.833 0.000) 1.569 12.187 ( 3.823 2.035 0.000) 4.331 12.456 ( -1.338 -2.818 0.000) 3.120 12.609 ( 2.501 3.743 0.000) 4.502 12.834 ( -1.250 0.197 0.000) 1.266 25.915 ( -0.745 -3.639 0.000) 3.715 26.103 ( 3.799 4.840 0.000) 6.152 26.162 ( -4.370 -5.739 0.000) 7.214 26.376 ( 0.042 4.306 0.000) 4.306 26.588 ( 4.106 1.214 0.000) 4.282 27.173 ( -4.549 -1.997 0.000) 4.968 30.570 ( 4.443 1.298 0.000) 4.629 30.834 ( 2.989 1.786 0.000) 3.482 31.155 ( -4.658 -2.880 0.000) 5.477 31.337 ( -4.484 -1.210 0.000) 4.644 66.473 ( 1.175 -0.667 0.000) 1.351 67.372 ( -16.943 -9.527 0.000) 19.438 67.970 ( -0.813 -0.929 0.000) 1.234 67.996 ( 0.450 -0.182 0.000) 0.486 68.008 ( 0.031 0.193 0.000) 0.196 68.010 ( 0.222 0.141 0.000) 0.262 69.172 ( 10.159 6.633 0.000) 12.133 69.212 ( 6.327 4.263 -0.000) 7.629======================= Grid point 510 (98/105) =======================q-point: ( 0.33 0.11 -0.50)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 0.00e+00 0.00e+00 1.56e-04 1.56e-04 Number of triplets: 284Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 2.136 ( -7.085 -2.056 0.000) 7.377 2.192 ( -6.900 -0.853 0.000) 6.952 2.438 ( -0.093 -4.536 0.000) 4.537 2.478 ( -5.618 -4.306 0.000) 7.078 2.482 ( -1.088 -5.064 -0.000) 5.179 2.564 ( -7.488 -2.312 0.000) 7.837 2.936 ( 5.537 -7.401 0.000) 9.243 3.339 ( -7.512 -10.493 0.000) 12.905 3.454 ( 4.367 6.378 0.000) 7.730 3.742 ( -3.478 6.881 0.000) 7.710 4.159 ( 5.933 -0.075 0.000) 5.934 4.741 ( -13.616 -4.951 0.000) 14.488 11.781 ( 5.159 1.855 0.000) 5.483 12.004 ( -2.175 -0.478 0.000) 2.227 12.264 ( 4.066 0.953 0.000) 4.177 12.429 ( -1.560 -3.058 0.000) 3.433 12.658 ( 2.571 4.275 0.000) 4.988 12.802 ( -2.003 1.307 0.000) 2.392 25.914 ( 0.662 -5.168 0.000) 5.210 26.077 ( -4.334 -6.729 0.000) 8.004 26.179 ( 4.051 5.967 0.000) 7.212 26.361 ( -1.542 5.867 0.000) 6.066 26.684 ( 5.792 0.562 0.000) 5.819 27.069 ( -6.197 -1.425 0.000) 6.359 30.670 ( 5.842 -0.329 0.000) 5.851 30.907 ( 4.578 2.227 0.000) 5.091 31.049 ( -6.220 -3.185 0.000) 6.988 31.238 ( -5.692 0.412 0.000) 5.707 66.514 ( 3.433 -1.994 0.000) 3.971 67.056 ( -15.453 -7.095 0.000) 17.004 67.964 ( 0.130 -1.106 0.000) 1.113 67.997 ( -0.355 -0.708 0.000) 0.792 68.013 ( 0.444 0.581 0.000) 0.731 68.015 ( 0.259 0.535 0.000) 0.595 69.330 ( 5.520 4.146 0.000) 6.903 69.336 ( 6.598 5.051 -0.000) 8.310======================= Grid point 512 (99/105) =======================q-point: ( 0.44 0.11 -0.50)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 0.00e+00 0.00e+00 1.56e-04 1.56e-04 Number of triplets: 284Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 2.050 ( -1.513 -1.898 -0.000) 2.427 2.079 ( -4.245 -1.541 0.000) 4.516 2.389 ( -1.300 -4.867 -0.000) 5.037 2.420 ( -4.220 -4.704 0.000) 6.319 2.464 ( 0.865 -4.065 -0.000) 4.156 2.484 ( -1.305 -3.935 0.000) 4.145 3.055 ( 6.829 -9.411 0.000) 11.628 3.194 ( -7.496 -10.567 0.000) 12.956 3.551 ( 5.529 7.795 0.000) 9.557 3.656 ( -5.208 7.865 0.000) 9.433 4.298 ( 8.629 -1.602 0.000) 8.776 4.494 ( -11.733 -3.263 0.000) 12.178 11.876 ( 4.528 1.075 0.000) 4.654 11.952 ( -3.328 0.219 0.000) 3.335 12.337 ( 3.394 -0.581 0.000) 3.443 12.392 ( -2.354 -2.150 0.000) 3.188 12.708 ( 2.645 3.772 0.000) 4.608 12.758 ( -2.519 2.607 0.000) 3.625 25.942 ( 2.278 -6.262 0.000) 6.663 26.000 ( -3.623 -6.845 0.000) 7.745 26.255 ( 3.726 6.533 0.000) 7.521 26.319 ( -2.843 6.537 0.000) 7.128 26.806 ( 6.833 -0.071 0.000) 6.834 26.941 ( -7.004 -0.752 0.000) 7.045 30.791 ( 6.655 -1.913 0.000) 6.924 30.922 ( -6.855 -2.925 0.000) 7.453 31.007 ( 5.751 2.327 0.000) 6.204 31.123 ( -6.136 1.719 0.000) 6.373 66.614 ( 7.148 -3.546 0.000) 7.979 66.794 ( -11.606 -5.222 0.000) 12.726 67.973 ( 0.700 -1.232 0.000) 1.417 67.987 ( -0.682 -1.093 0.000) 1.289 68.019 ( 0.146 0.851 0.000) 0.864 68.019 ( 0.141 0.854 0.000) 0.866 69.410 ( 2.526 4.117 0.000) 4.831 69.418 ( 1.864 4.341 -0.000) 4.724======================= Grid point 526 (100/105) =======================q-point: ( 0.22 0.22 -0.50)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 0.00e+00 0.00e+00 1.56e-04 1.56e-04 Number of triplets: 160Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 2.208 ( -6.921 -6.921 0.000) 9.788 2.293 ( -4.978 -4.978 0.000) 7.040 2.349 ( -1.948 -1.948 0.000) 2.755 2.417 ( -3.017 -3.017 0.000) 4.267 2.496 ( -7.690 -7.690 -0.000) 10.876 2.654 ( -7.300 -7.300 0.000) 10.323 2.768 ( -0.566 -0.566 0.000) 0.800 3.304 ( -9.003 -9.003 0.000) 12.732 3.476 ( 5.198 5.198 0.000) 7.350 3.848 ( 1.628 1.628 0.000) 2.302 4.100 ( 2.419 2.419 0.000) 3.420 4.828 ( -10.578 -10.578 0.000) 14.960 11.748 ( 3.935 3.935 0.000) 5.564 12.017 ( -1.214 -1.214 0.000) 1.718 12.236 ( 2.874 2.874 0.000) 4.065 12.408 ( -2.059 -2.059 0.000) 2.911 12.681 ( 3.575 3.575 0.000) 5.056 12.837 ( 0.055 0.055 0.000) 0.078 25.855 ( -2.539 -2.539 0.000) 3.590 26.051 ( -5.631 -5.631 0.000) 7.964 26.200 ( 5.110 5.110 0.000) 7.227 26.443 ( 2.443 2.443 0.000) 3.455 26.626 ( 2.861 2.861 0.000) 4.046 27.117 ( -3.843 -3.843 0.000) 5.435 30.607 ( 2.517 2.517 0.000) 3.559 30.885 ( 3.465 3.465 0.000) 4.900 31.078 ( -4.960 -4.960 0.000) 7.015 31.301 ( -2.556 -2.556 0.000) 3.614 66.460 ( -0.444 -0.444 0.000) 0.627 67.140 ( -13.692 -13.692 0.000) 19.364 67.950 ( -0.905 -0.905 0.000) 1.280 67.992 ( -0.373 -0.373 0.000) 0.527 68.015 ( 0.625 0.625 0.000) 0.883 68.018 ( 0.578 0.578 0.000) 0.817 69.317 ( 6.152 6.152 0.000) 8.700 69.320 ( 7.976 7.976 -0.000) 11.279======================= Grid point 528 (101/105) =======================q-point: ( 0.33 0.22 -0.50)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 0.00e+00 0.00e+00 1.56e-04 1.56e-04 Number of triplets: 284Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 2.067 ( -6.611 -5.210 0.000) 8.417 2.153 ( -7.936 -3.939 0.000) 8.860 2.330 ( -2.734 -5.598 0.000) 6.231 2.368 ( -3.284 -6.716 0.000) 7.476 2.372 ( -2.308 -5.625 -0.000) 6.080 2.483 ( -8.553 -6.336 0.000) 10.644 2.800 ( 3.148 -5.554 0.000) 6.384 3.139 ( -8.135 -9.978 0.000) 12.874 3.584 ( 5.812 6.746 0.000) 8.904 3.846 ( -1.707 3.787 0.000) 4.154 4.160 ( 3.975 0.220 0.000) 3.981 4.613 ( -11.327 -7.949 0.000) 13.838 11.828 ( 4.128 2.781 0.000) 4.978 11.990 ( -1.596 -0.902 0.000) 1.833 12.290 ( 2.571 1.591 0.000) 3.023 12.377 ( -1.273 -2.146 0.000) 2.495 12.743 ( 2.834 4.285 0.000) 5.137 12.834 ( -0.448 1.759 0.000) 1.816 25.822 ( -0.765 -4.159 0.000) 4.229 25.950 ( -4.776 -6.273 0.000) 7.884 26.296 ( 4.782 5.952 0.000) 7.635 26.465 ( -0.171 4.682 0.000) 4.685 26.700 ( 4.760 1.144 0.000) 4.895 27.028 ( -5.278 -2.791 0.000) 5.971 30.667 ( 3.758 0.166 0.000) 3.761 30.964 ( 4.676 3.563 0.000) 5.878 30.971 ( -5.944 -4.657 0.000) 7.551 31.239 ( -3.832 -0.413 0.000) 3.854 66.466 ( 1.419 -2.713 0.000) 3.062 66.878 ( -12.887 -10.632 0.000) 16.707 67.941 ( -0.002 -1.011 0.000) 1.011 67.981 ( -0.750 -0.865 0.000) 1.145 68.029 ( 0.727 0.983 0.000) 1.223 68.030 ( 0.620 0.938 0.000) 1.125 69.431 ( 5.356 5.912 0.000) 7.977 69.453 ( 5.473 6.507 -0.000) 8.503======================= Grid point 530 (102/105) =======================q-point: ( 0.44 0.22 -0.50)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 0.00e+00 0.00e+00 1.56e-04 1.56e-04 Number of triplets: 284Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 1.987 ( -1.252 -4.812 -0.000) 4.972 2.024 ( -4.829 -4.560 0.000) 6.642 2.267 ( -1.301 -7.185 0.000) 7.302 2.300 ( -4.280 -7.311 0.000) 8.472 2.362 ( 0.671 -5.979 -0.000) 6.016 2.384 ( -2.002 -5.927 0.000) 6.256 2.880 ( 5.117 -8.090 0.000) 9.573 2.995 ( -6.787 -9.612 0.000) 11.766 3.694 ( 5.488 6.682 0.000) 8.647 3.788 ( -4.160 5.559 0.000) 6.943 4.258 ( 6.445 -2.290 0.000) 6.840 4.411 ( -9.387 -5.061 0.000) 10.664 11.900 ( 3.312 1.303 0.000) 3.559 11.954 ( -2.291 -0.059 0.000) 2.291 12.331 ( 1.667 0.056 0.000) 1.668 12.356 ( -1.061 -1.361 0.000) 1.726 12.789 ( 1.946 4.247 0.000) 4.672 12.819 ( -1.140 3.327 0.000) 3.517 25.827 ( 1.316 -5.421 0.000) 5.578 25.872 ( -3.280 -6.177 0.000) 6.993 26.380 ( 3.860 6.215 0.000) 7.316 26.440 ( -2.325 5.854 0.000) 6.298 26.803 ( 5.853 -0.256 0.000) 5.859 26.919 ( -6.006 -1.550 0.000) 6.203 30.751 ( 4.985 -1.985 0.000) 5.366 30.856 ( -5.858 -3.639 0.000) 6.897 31.060 ( 5.113 2.902 0.000) 5.879 31.156 ( -4.769 1.503 0.000) 5.000 66.525 ( 4.975 -5.257 0.000) 7.238 66.662 ( -9.324 -7.884 0.000) 12.211 67.949 ( 0.706 -1.097 0.000) 1.304 67.965 ( -0.910 -1.065 0.000) 1.401 68.039 ( 0.286 1.160 0.000) 1.195 68.039 ( 0.279 1.159 0.000) 1.192 69.509 ( 2.536 5.733 0.000) 6.269 69.521 ( 1.443 5.841 -0.000) 6.016======================= Grid point 546 (103/105) =======================q-point: ( 0.33 0.33 -0.50)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 0.00e+00 0.00e+00 1.56e-04 1.56e-04 Number of triplets: 160Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 1.951 ( -5.991 -5.991 0.000) 8.473 2.032 ( -7.674 -7.674 0.000) 10.853 2.220 ( -6.523 -6.523 0.000) 9.224 2.269 ( -5.991 -5.991 -0.000) 8.472 2.276 ( -1.696 -1.696 0.000) 2.398 2.348 ( -5.862 -5.862 0.000) 8.290 2.741 ( -0.757 -0.757 0.000) 1.071 2.965 ( -7.917 -7.917 0.000) 11.196 3.705 ( 5.747 5.747 0.000) 8.127 3.886 ( 0.419 0.419 0.000) 0.593 4.173 ( 1.362 1.362 0.000) 1.927 4.454 ( -8.169 -8.169 -0.000) 11.553 11.880 ( 2.512 2.512 0.000) 3.552 11.971 ( -1.087 -1.087 0.000) 1.537 12.320 ( 1.371 1.371 0.000) 1.939 12.349 ( -0.753 -0.753 0.000) 1.065 12.816 ( 3.147 3.147 0.000) 4.450 12.864 ( 1.223 1.223 0.000) 1.729 25.760 ( -2.185 -2.185 0.000) 3.090 25.843 ( -4.808 -4.808 0.000) 6.800 26.403 ( 5.118 5.118 0.000) 7.237 26.532 ( 1.998 1.998 0.000) 2.826 26.733 ( 2.488 2.488 0.000) 3.519 26.963 ( -3.907 -3.907 0.000) 5.525 30.681 ( 1.351 1.351 0.000) 1.911 30.878 ( -4.899 -4.899 0.000) 6.928 31.038 ( 4.002 4.002 0.000) 5.660 31.220 ( -1.635 -1.635 0.000) 2.313 66.424 ( -1.279 -1.279 0.000) 1.809 66.675 ( -9.965 -9.965 0.000) 14.092 67.930 ( -0.167 -0.167 0.000) 0.236 67.964 ( -0.894 -0.894 0.000) 1.264 68.048 ( 0.889 0.889 0.000) 1.257 68.048 ( 0.922 0.922 0.000) 1.304 69.540 ( 5.044 5.044 0.000) 7.133 69.565 ( 4.695 4.695 -0.000) 6.640======================= Grid point 548 (104/105) =======================q-point: ( 0.44 0.33 -0.50)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 0.00e+00 0.00e+00 1.56e-04 1.56e-04 Number of triplets: 284Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 1.873 ( -1.419 -6.273 0.000) 6.432 1.905 ( -4.614 -6.991 0.000) 8.377 2.127 ( -2.255 -7.117 0.000) 7.466 2.151 ( -4.594 -7.855 -0.000) 9.100 2.266 ( 0.283 -3.416 0.000) 3.428 2.284 ( -1.688 -3.900 0.000) 4.250 2.761 ( 2.602 -4.225 0.000) 4.962 2.838 ( -5.369 -6.601 0.000) 8.508 3.802 ( 4.304 4.537 0.000) 6.254 3.866 ( -2.320 2.618 0.000) 3.498 4.219 ( 3.542 -1.581 0.000) 3.879 4.313 ( -6.231 -4.789 -0.000) 7.859 11.921 ( 1.736 0.812 0.000) 1.916 11.949 ( -1.244 -0.402 0.000) 1.307 12.338 ( 0.547 0.608 0.000) 0.818 12.343 ( -0.096 -0.044 0.000) 0.105 12.861 ( 1.574 3.101 0.000) 3.478 12.876 ( -0.002 2.476 0.000) 2.476 25.741 ( 0.242 -3.420 0.000) 3.429 25.770 ( -2.700 -4.337 0.000) 5.109 26.488 ( 3.634 4.964 0.000) 6.152 26.537 ( -1.317 4.088 0.000) 4.295 26.798 ( 4.097 -0.237 0.000) 4.104 26.882 ( -4.473 -2.245 0.000) 5.005 30.721 ( 2.847 -1.045 0.000) 3.033 30.789 ( -4.185 -3.201 0.000) 5.269 31.113 ( 3.691 2.569 0.000) 4.497 31.176 ( -2.820 0.596 0.000) 2.882 66.430 ( 2.182 -4.174 0.000) 4.710 66.514 ( -6.514 -7.065 0.000) 9.610 67.934 ( 0.534 -0.451 0.000) 0.699 67.947 ( -0.843 -0.749 0.000) 1.128 68.061 ( 0.379 1.032 0.000) 1.099 68.061 ( 0.359 1.032 0.000) 1.093 69.613 ( 2.332 4.676 0.000) 5.225 69.624 ( 1.278 4.475 -0.000) 4.654======================= Grid point 566 (105/105) =======================q-point: ( 0.44 0.44 -0.50)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 0.00e+00 0.00e+00 1.56e-04 1.56e-04 Number of triplets: 160Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 1.783 ( -2.400 -2.400 0.000) 3.395 1.795 ( -3.650 -3.650 0.000) 5.161 2.020 ( -3.190 -3.190 0.000) 4.511 2.028 ( -4.030 -4.030 -0.000) 5.699 2.230 ( -0.627 -0.627 0.000) 0.887 2.236 ( -1.288 -1.288 0.000) 1.821 2.717 ( -0.387 -0.387 0.000) 0.547 2.744 ( -3.151 -3.151 0.000) 4.457 3.868 ( 2.332 2.332 0.000) 3.298 3.891 ( -0.024 -0.024 0.000) 0.033 4.206 ( 0.387 0.387 0.000) 0.547 4.237 ( -2.883 -2.883 0.000) 4.077 11.932 ( 0.445 0.445 0.000) 0.629 11.940 ( -0.434 -0.434 0.000) 0.613 12.347 ( 0.276 0.276 0.000) 0.391 12.348 ( 0.269 0.269 0.000) 0.381 12.904 ( 1.248 1.248 0.000) 1.765 12.908 ( 0.769 0.769 0.000) 1.087 25.700 ( -0.853 -0.853 0.000) 1.206 25.709 ( -1.868 -1.868 0.000) 2.642 26.565 ( 2.820 2.820 0.000) 3.989 26.586 ( 0.764 0.764 0.000) 1.081 26.802 ( 0.983 0.983 0.000) 1.389 26.836 ( -2.319 -2.319 0.000) 3.280 30.715 ( 0.432 0.432 0.000) 0.611 30.738 ( -2.005 -2.005 0.000) 2.836 31.155 ( 1.707 1.707 0.000) 2.414 31.177 ( -0.562 -0.562 0.000) 0.795 66.380 ( -0.733 -0.733 0.000) 1.036 66.408 ( -3.625 -3.625 0.000) 5.127 67.931 ( 0.094 0.094 -0.000) 0.133 67.936 ( -0.447 -0.447 0.000) 0.632 68.075 ( 0.420 0.420 0.000) 0.594 68.076 ( 0.408 0.408 0.000) 0.577 69.678 ( 1.918 1.918 0.000) 2.713 69.682 ( 1.484 1.484 -0.000) 2.099=================== 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 3/34992 10.0 308.975 308.975 347.399 -0.000 0.000 0.000 3/34992 20.0 63.034 63.034 70.348 -0.000 -0.000 0.000 3/34992 30.0 26.039 26.039 28.633 -0.000 -0.000 0.000 3/34992 40.0 15.852 15.852 17.304 -0.000 -0.000 0.000 3/34992 50.0 11.502 11.502 12.440 -0.000 -0.000 0.000 3/34992 60.0 9.116 9.116 9.773 -0.000 -0.000 0.000 3/34992 70.0 7.603 7.603 8.088 -0.000 -0.000 0.000 3/34992 80.0 6.551 6.551 6.921 -0.000 -0.000 0.000 3/34992 90.0 5.775 5.775 6.062 -0.000 -0.000 0.000 3/34992 100.0 5.178 5.178 5.400 -0.000 -0.000 0.000 3/34992 110.0 4.704 4.704 4.874 -0.000 -0.000 0.000 3/34992 120.0 4.318 4.318 4.444 -0.000 -0.000 0.000 3/34992 130.0 3.998 3.998 4.086 -0.000 -0.000 0.000 3/34992 140.0 3.728 3.728 3.783 -0.000 -0.000 0.000 3/34992 150.0 3.498 3.498 3.523 -0.000 -0.000 0.000 3/34992 160.0 3.299 3.299 3.298 -0.000 -0.000 0.000 3/34992 170.0 3.126 3.126 3.100 -0.000 -0.000 0.000 3/34992 180.0 2.973 2.973 2.926 -0.000 -0.000 0.000 3/34992 190.0 2.838 2.838 2.771 -0.000 -0.000 0.000 3/34992 200.0 2.718 2.718 2.632 -0.000 -0.000 0.000 3/34992 210.0 2.610 2.610 2.507 -0.000 -0.000 0.000 3/34992 220.0 2.513 2.513 2.393 -0.000 -0.000 0.000 3/34992 230.0 2.425 2.425 2.290 -0.000 -0.000 0.000 3/34992 240.0 2.345 2.345 2.196 -0.000 -0.000 0.000 3/34992 250.0 2.272 2.272 2.109 -0.000 -0.000 0.000 3/34992 260.0 2.205 2.205 2.030 -0.000 -0.000 0.000 3/34992 270.0 2.143 2.143 1.956 -0.000 -0.000 0.000 3/34992 280.0 2.086 2.086 1.888 -0.000 -0.000 0.000 3/34992 290.0 2.033 2.033 1.825 -0.000 -0.000 0.000 3/34992 300.0 1.983 1.983 1.766 -0.000 -0.000 0.000 3/34992 310.0 1.937 1.937 1.710 -0.000 -0.000 0.000 3/34992 320.0 1.893 1.893 1.659 -0.000 -0.000 0.000 3/34992 330.0 1.853 1.853 1.610 -0.000 -0.000 0.000 3/34992 340.0 1.814 1.814 1.565 -0.000 -0.000 0.000 3/34992 350.0 1.778 1.778 1.522 -0.000 -0.000 0.000 3/34992 360.0 1.744 1.744 1.481 -0.000 -0.000 0.000 3/34992 370.0 1.711 1.711 1.443 -0.000 -0.000 0.000 3/34992 380.0 1.680 1.680 1.406 -0.000 -0.000 0.000 3/34992 390.0 1.650 1.650 1.372 -0.000 -0.000 0.000 3/34992 400.0 1.622 1.622 1.339 -0.000 -0.000 0.000 3/34992 410.0 1.595 1.595 1.308 -0.000 -0.000 0.000 3/34992 420.0 1.569 1.569 1.278 -0.000 -0.000 0.000 3/34992 430.0 1.544 1.544 1.250 -0.000 -0.000 0.000 3/34992 440.0 1.520 1.520 1.223 -0.000 -0.000 0.000 3/34992 450.0 1.497 1.497 1.197 -0.000 -0.000 0.000 3/34992 460.0 1.474 1.474 1.173 -0.000 -0.000 0.000 3/34992 470.0 1.453 1.453 1.149 -0.000 -0.000 0.000 3/34992 480.0 1.432 1.432 1.126 -0.000 -0.000 0.000 3/34992 490.0 1.412 1.412 1.104 -0.000 -0.000 0.000 3/34992 500.0 1.393 1.393 1.083 -0.000 -0.000 0.000 3/34992 510.0 1.374 1.374 1.063 -0.000 -0.000 0.000 3/34992 520.0 1.356 1.356 1.044 -0.000 -0.000 0.000 3/34992 530.0 1.338 1.338 1.025 -0.000 -0.000 0.000 3/34992 540.0 1.321 1.321 1.007 -0.000 -0.000 0.000 3/34992 550.0 1.305 1.305 0.990 -0.000 -0.000 0.000 3/34992 560.0 1.289 1.289 0.973 -0.000 -0.000 0.000 3/34992 570.0 1.273 1.273 0.957 -0.000 -0.000 0.000 3/34992 580.0 1.258 1.258 0.942 -0.000 -0.000 0.000 3/34992 590.0 1.243 1.243 0.927 -0.000 -0.000 0.000 3/34992 600.0 1.228 1.228 0.912 -0.000 -0.000 0.000 3/34992 610.0 1.214 1.214 0.898 -0.000 -0.000 0.000 3/34992 620.0 1.200 1.200 0.884 -0.000 -0.000 0.000 3/34992 630.0 1.187 1.187 0.871 -0.000 -0.000 0.000 3/34992 640.0 1.174 1.174 0.858 -0.000 -0.000 0.000 3/34992 650.0 1.161 1.161 0.846 -0.000 -0.000 0.000 3/34992 660.0 1.148 1.148 0.834 -0.000 -0.000 0.000 3/34992 670.0 1.136 1.136 0.822 -0.000 -0.000 0.000 3/34992 680.0 1.124 1.124 0.810 -0.000 -0.000 0.000 3/34992 690.0 1.113 1.113 0.799 -0.000 -0.000 0.000 3/34992 700.0 1.101 1.101 0.789 -0.000 -0.000 0.000 3/34992 710.0 1.090 1.090 0.778 -0.000 -0.000 0.000 3/34992 720.0 1.079 1.079 0.768 -0.000 -0.000 0.000 3/34992 730.0 1.068 1.068 0.758 -0.000 -0.000 0.000 3/34992 740.0 1.058 1.058 0.748 -0.000 -0.000 0.000 3/34992 750.0 1.048 1.048 0.739 -0.000 -0.000 0.000 3/34992 760.0 1.038 1.038 0.730 -0.000 -0.000 0.000 3/34992 770.0 1.028 1.028 0.721 -0.000 -0.000 0.000 3/34992 780.0 1.018 1.018 0.712 -0.000 -0.000 0.000 3/34992 790.0 1.009 1.009 0.703 -0.000 -0.000 0.000 3/34992 800.0 0.999 0.999 0.695 -0.000 -0.000 0.000 3/34992 810.0 0.990 0.990 0.687 -0.000 -0.000 0.000 3/34992 820.0 0.981 0.981 0.679 -0.000 -0.000 0.000 3/34992 830.0 0.973 0.973 0.671 -0.000 -0.000 0.000 3/34992 840.0 0.964 0.964 0.664 -0.000 -0.000 0.000 3/34992 850.0 0.955 0.955 0.656 -0.000 -0.000 0.000 3/34992 860.0 0.947 0.947 0.649 -0.000 -0.000 0.000 3/34992 870.0 0.939 0.939 0.642 -0.000 -0.000 0.000 3/34992 880.0 0.931 0.931 0.635 -0.000 -0.000 0.000 3/34992 890.0 0.923 0.923 0.629 -0.000 -0.000 0.000 3/34992 900.0 0.915 0.915 0.622 -0.000 -0.000 0.000 3/34992 910.0 0.908 0.908 0.615 -0.000 -0.000 0.000 3/34992 920.0 0.900 0.900 0.609 -0.000 -0.000 0.000 3/34992 930.0 0.893 0.893 0.603 -0.000 -0.000 0.000 3/34992 940.0 0.886 0.886 0.597 -0.000 -0.000 0.000 3/34992 950.0 0.879 0.879 0.591 -0.000 -0.000 0.000 3/34992 960.0 0.872 0.872 0.585 -0.000 -0.000 0.000 3/34992 970.0 0.865 0.865 0.579 -0.000 -0.000 0.000 3/34992 980.0 0.858 0.858 0.574 -0.000 -0.000 0.000 3/34992 990.0 0.851 0.851 0.568 -0.000 -0.000 0.000 3/34992 1000.0 0.845 0.845 0.563 -0.000 -0.000 0.000 3/34992Thermal conductivity related properties were written into "kappa-m9912.hdf5".Summary of calculation was written in "phono3py.yaml".-------------------------[time 2026-01-08 06:30:40]------------------------- _ 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