# Fileset [LTC-calc.log](https://mdr.nims.go.jp/filesets/88f712fb-ef2b-420a-95c9-16ab64e4ef61/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 LiBi(PdO2)2 / P4/nmm (129) / materials id 559893](https://mdr.nims.go.jp/datasets/6da2fff0-f49a-45aa-874c-6b12a81e48e2) ## Fulltext ------------------------------------ calculate fc2 ------------------------------------ _ _ __ | |__ ___ _ __ ___ _ __ _ _ | '_ \| '_ \ / _ \| '_ \ / _ \ | '_ \| | | | | |_) | | | | (_) | | | | (_) || |_) | |_| | | .__/|_| |_|\___/|_| |_|\___(_) .__/ \__, | |_| |_| |___/ 2.47.1-------------------------[time 2026-01-08 15:21:04]-------------------------Compiled with OpenMP support (max 128 threads).Running in phonopy.load mode.Python version 3.14.2Spglib version 2.6.1Crystal structure was read from "phonopy_mlp_eval_fc2_dataset.yaml.xz".Unit of length: angstromSettings: Supercell: [2 2 2] Primitive matrix: [1. 0. 0.] [0. 1. 0.] [0. 0. 1.]Spacegroup: P4/nmm (129)Number of symmetry operations in supercell: 128------------------------------ primitive cell ------------------------------Lattice vectors: a 6.889223700000000 0.000000000000000 0.000000000000000 b 0.000000000000000 6.889223700000000 0.000000000000000 c 0.000000000000000 0.000000000000000 4.289883030000000Atomic positions (fractional): *1 Li 0.00000000000000 0.00000000000000 0.50000000000000 6.941 2 Li 0.50000000000000 0.50000000000000 0.50000000000000 6.941 *3 Bi 0.50000000000000 0.00000000000000 0.52630190129233 208.980 4 Bi 0.00000000000000 0.50000000000000 0.47369809870767 208.980 *5 Pd 0.25000000000000 0.25000000000000 0.00000000000000 106.420 6 Pd 0.75000000000000 0.25000000000000 0.00000000000000 106.420 7 Pd 0.75000000000000 0.75000000000000 0.00000000000000 106.420 8 Pd 0.25000000000000 0.75000000000000 0.00000000000000 106.420 *9 O 0.00000000000000 0.22621921848096 0.76279123381324 15.999 10 O 0.77378078151903 0.00000000000000 0.23720876618676 15.999 11 O 0.00000000000000 0.77378078151903 0.76279123381324 15.999 12 O 0.50000000000000 0.27378078151904 0.23720876618676 15.999 13 O 0.22621921848096 0.00000000000000 0.23720876618676 15.999 14 O 0.27378078151904 0.50000000000000 0.76279123381324 15.999 15 O 0.50000000000000 0.72621921848097 0.23720876618676 15.999 16 O 0.72621921848097 0.50000000000000 0.76279123381324 15.999-------------------------------- unit cell ---------------------------------Lattice vectors: a 6.889223700000000 0.000000000000000 0.000000000000000 b 0.000000000000000 6.889223700000000 0.000000000000000 c 0.000000000000000 0.000000000000000 4.289883030000000Atomic positions (fractional): *1 Li 0.00000000000000 0.00000000000000 0.50000000000000 6.941 > 1 2 Li 0.50000000000000 0.50000000000000 0.50000000000000 6.941 > 2 *3 Bi 0.50000000000000 0.00000000000000 0.52630190129233 208.980 > 3 4 Bi 0.00000000000000 0.50000000000000 0.47369809870767 208.980 > 4 *5 Pd 0.25000000000000 0.25000000000000 0.00000000000000 106.420 > 5 6 Pd 0.75000000000000 0.25000000000000 0.00000000000000 106.420 > 6 7 Pd 0.75000000000000 0.75000000000000 0.00000000000000 106.420 > 7 8 Pd 0.25000000000000 0.75000000000000 0.00000000000000 106.420 > 8 *9 O 0.00000000000000 0.22621921848096 0.76279123381324 15.999 > 9 10 O 0.77378078151903 0.00000000000000 0.23720876618676 15.999 > 10 11 O 0.00000000000000 0.77378078151903 0.76279123381324 15.999 > 11 12 O 0.50000000000000 0.27378078151904 0.23720876618676 15.999 > 12 13 O 0.22621921848096 0.00000000000000 0.23720876618676 15.999 > 13 14 O 0.27378078151904 0.50000000000000 0.76279123381324 15.999 > 14 15 O 0.50000000000000 0.72621921848097 0.23720876618676 15.999 > 15 16 O 0.72621921848097 0.50000000000000 0.76279123381324 15.999 > 16-------------------------------- super cell --------------------------------Lattice vectors: a 13.778447399999999 0.000000000000000 0.000000000000000 b 0.000000000000000 13.778447399999999 0.000000000000000 c 0.000000000000000 0.000000000000000 8.579766060000001Atomic positions (fractional): *1 Li 0.00000000000000 0.00000000000000 0.25000000000000 6.941 > 1 2 Li 0.50000000000000 0.00000000000000 0.25000000000000 6.941 > 1 3 Li 0.00000000000000 0.50000000000000 0.25000000000000 6.941 > 1 4 Li 0.50000000000000 0.50000000000000 0.25000000000000 6.941 > 1 5 Li 0.00000000000000 0.00000000000000 0.75000000000000 6.941 > 1 6 Li 0.50000000000000 0.00000000000000 0.75000000000000 6.941 > 1 7 Li 0.00000000000000 0.50000000000000 0.75000000000000 6.941 > 1 8 Li 0.50000000000000 0.50000000000000 0.75000000000000 6.941 > 1 9 Li 0.25000000000000 0.25000000000000 0.25000000000000 6.941 > 2 10 Li 0.75000000000000 0.25000000000000 0.25000000000000 6.941 > 2 11 Li 0.25000000000000 0.75000000000000 0.25000000000000 6.941 > 2 12 Li 0.75000000000000 0.75000000000000 0.25000000000000 6.941 > 2 13 Li 0.25000000000000 0.25000000000000 0.75000000000000 6.941 > 2 14 Li 0.75000000000000 0.25000000000000 0.75000000000000 6.941 > 2 15 Li 0.25000000000000 0.75000000000000 0.75000000000000 6.941 > 2 16 Li 0.75000000000000 0.75000000000000 0.75000000000000 6.941 > 2 *17 Bi 0.25000000000000 0.00000000000000 0.26315095064616 208.980 > 3 18 Bi 0.75000000000000 0.00000000000000 0.26315095064616 208.980 > 3 19 Bi 0.25000000000000 0.50000000000000 0.26315095064616 208.980 > 3 20 Bi 0.75000000000000 0.50000000000000 0.26315095064616 208.980 > 3 21 Bi 0.25000000000000 0.00000000000000 0.76315095064616 208.980 > 3 22 Bi 0.75000000000000 0.00000000000000 0.76315095064616 208.980 > 3 23 Bi 0.25000000000000 0.50000000000000 0.76315095064616 208.980 > 3 24 Bi 0.75000000000000 0.50000000000000 0.76315095064616 208.980 > 3 25 Bi 0.00000000000000 0.25000000000000 0.23684904935384 208.980 > 4 26 Bi 0.50000000000000 0.25000000000000 0.23684904935384 208.980 > 4 27 Bi 0.00000000000000 0.75000000000000 0.23684904935384 208.980 > 4 28 Bi 0.50000000000000 0.75000000000000 0.23684904935384 208.980 > 4 29 Bi 0.00000000000000 0.25000000000000 0.73684904935384 208.980 > 4 30 Bi 0.50000000000000 0.25000000000000 0.73684904935384 208.980 > 4 31 Bi 0.00000000000000 0.75000000000000 0.73684904935384 208.980 > 4 32 Bi 0.50000000000000 0.75000000000000 0.73684904935384 208.980 > 4 *33 Pd 0.12500000000000 0.12500000000000 0.00000000000000 106.420 > 5 34 Pd 0.62500000000000 0.12500000000000 0.00000000000000 106.420 > 5 35 Pd 0.12500000000000 0.62500000000000 0.00000000000000 106.420 > 5 36 Pd 0.62500000000000 0.62500000000000 0.00000000000000 106.420 > 5 37 Pd 0.12500000000000 0.12500000000000 0.50000000000000 106.420 > 5 38 Pd 0.62500000000000 0.12500000000000 0.50000000000000 106.420 > 5 39 Pd 0.12500000000000 0.62500000000000 0.50000000000000 106.420 > 5 40 Pd 0.62500000000000 0.62500000000000 0.50000000000000 106.420 > 5 41 Pd 0.37500000000000 0.12500000000000 0.00000000000000 106.420 > 6 42 Pd 0.87500000000000 0.12500000000000 0.00000000000000 106.420 > 6 43 Pd 0.37500000000000 0.62500000000000 0.00000000000000 106.420 > 6 44 Pd 0.87500000000000 0.62500000000000 0.00000000000000 106.420 > 6 45 Pd 0.37500000000000 0.12500000000000 0.50000000000000 106.420 > 6 46 Pd 0.87500000000000 0.12500000000000 0.50000000000000 106.420 > 6 47 Pd 0.37500000000000 0.62500000000000 0.50000000000000 106.420 > 6 48 Pd 0.87500000000000 0.62500000000000 0.50000000000000 106.420 > 6 49 Pd 0.37500000000000 0.37500000000000 0.00000000000000 106.420 > 7 50 Pd 0.87500000000000 0.37500000000000 0.00000000000000 106.420 > 7 51 Pd 0.37500000000000 0.87500000000000 0.00000000000000 106.420 > 7 52 Pd 0.87500000000000 0.87500000000000 0.00000000000000 106.420 > 7 53 Pd 0.37500000000000 0.37500000000000 0.50000000000000 106.420 > 7 54 Pd 0.87500000000000 0.37500000000000 0.50000000000000 106.420 > 7 55 Pd 0.37500000000000 0.87500000000000 0.50000000000000 106.420 > 7 56 Pd 0.87500000000000 0.87500000000000 0.50000000000000 106.420 > 7 57 Pd 0.12500000000000 0.37500000000000 0.00000000000000 106.420 > 8 58 Pd 0.62500000000000 0.37500000000000 0.00000000000000 106.420 > 8 59 Pd 0.12500000000000 0.87500000000000 0.00000000000000 106.420 > 8 60 Pd 0.62500000000000 0.87500000000000 0.00000000000000 106.420 > 8 61 Pd 0.12500000000000 0.37500000000000 0.50000000000000 106.420 > 8 62 Pd 0.62500000000000 0.37500000000000 0.50000000000000 106.420 > 8 63 Pd 0.12500000000000 0.87500000000000 0.50000000000000 106.420 > 8 64 Pd 0.62500000000000 0.87500000000000 0.50000000000000 106.420 > 8 *65 O 0.00000000000000 0.11310960924048 0.38139561690662 15.999 > 9 66 O 0.50000000000000 0.11310960924048 0.38139561690662 15.999 > 9 67 O 0.00000000000000 0.61310960924048 0.38139561690662 15.999 > 9 68 O 0.50000000000000 0.61310960924048 0.38139561690662 15.999 > 9 69 O 0.00000000000000 0.11310960924048 0.88139561690662 15.999 > 9 70 O 0.50000000000000 0.11310960924048 0.88139561690662 15.999 > 9 71 O 0.00000000000000 0.61310960924048 0.88139561690662 15.999 > 9 72 O 0.50000000000000 0.61310960924048 0.88139561690662 15.999 > 9 73 O 0.38689039075952 0.00000000000000 0.11860438309338 15.999 > 10 74 O 0.88689039075952 0.00000000000000 0.11860438309338 15.999 > 10 75 O 0.38689039075952 0.50000000000000 0.11860438309338 15.999 > 10 76 O 0.88689039075952 0.50000000000000 0.11860438309338 15.999 > 10 77 O 0.38689039075952 0.00000000000000 0.61860438309338 15.999 > 10 78 O 0.88689039075952 0.00000000000000 0.61860438309338 15.999 > 10 79 O 0.38689039075952 0.50000000000000 0.61860438309338 15.999 > 10 80 O 0.88689039075952 0.50000000000000 0.61860438309338 15.999 > 10 81 O 0.00000000000000 0.38689039075952 0.38139561690662 15.999 > 11 82 O 0.50000000000000 0.38689039075952 0.38139561690662 15.999 > 11 83 O 0.00000000000000 0.88689039075952 0.38139561690662 15.999 > 11 84 O 0.50000000000000 0.88689039075952 0.38139561690662 15.999 > 11 85 O 0.00000000000000 0.38689039075952 0.88139561690662 15.999 > 11 86 O 0.50000000000000 0.38689039075952 0.88139561690662 15.999 > 11 87 O 0.00000000000000 0.88689039075952 0.88139561690662 15.999 > 11 88 O 0.50000000000000 0.88689039075952 0.88139561690662 15.999 > 11 89 O 0.25000000000000 0.13689039075952 0.11860438309338 15.999 > 12 90 O 0.75000000000000 0.13689039075952 0.11860438309338 15.999 > 12 91 O 0.25000000000000 0.63689039075952 0.11860438309338 15.999 > 12 92 O 0.75000000000000 0.63689039075952 0.11860438309338 15.999 > 12 93 O 0.25000000000000 0.13689039075952 0.61860438309338 15.999 > 12 94 O 0.75000000000000 0.13689039075952 0.61860438309338 15.999 > 12 95 O 0.25000000000000 0.63689039075952 0.61860438309338 15.999 > 12 96 O 0.75000000000000 0.63689039075952 0.61860438309338 15.999 > 12 97 O 0.11310960924048 0.00000000000000 0.11860438309338 15.999 > 13 98 O 0.61310960924048 0.00000000000000 0.11860438309338 15.999 > 13 99 O 0.11310960924048 0.50000000000000 0.11860438309338 15.999 > 13 100 O 0.61310960924048 0.50000000000000 0.11860438309338 15.999 > 13 101 O 0.11310960924048 0.00000000000000 0.61860438309338 15.999 > 13 102 O 0.61310960924048 0.00000000000000 0.61860438309338 15.999 > 13 103 O 0.11310960924048 0.50000000000000 0.61860438309338 15.999 > 13 104 O 0.61310960924048 0.50000000000000 0.61860438309338 15.999 > 13 105 O 0.13689039075952 0.25000000000000 0.38139561690662 15.999 > 14 106 O 0.63689039075952 0.25000000000000 0.38139561690662 15.999 > 14 107 O 0.13689039075952 0.75000000000000 0.38139561690662 15.999 > 14 108 O 0.63689039075952 0.75000000000000 0.38139561690662 15.999 > 14 109 O 0.13689039075952 0.25000000000000 0.88139561690662 15.999 > 14 110 O 0.63689039075952 0.25000000000000 0.88139561690662 15.999 > 14 111 O 0.13689039075952 0.75000000000000 0.88139561690662 15.999 > 14 112 O 0.63689039075952 0.75000000000000 0.88139561690662 15.999 > 14 113 O 0.25000000000000 0.36310960924048 0.11860438309338 15.999 > 15 114 O 0.75000000000000 0.36310960924048 0.11860438309338 15.999 > 15 115 O 0.25000000000000 0.86310960924048 0.11860438309338 15.999 > 15 116 O 0.75000000000000 0.86310960924048 0.11860438309338 15.999 > 15 117 O 0.25000000000000 0.36310960924048 0.61860438309338 15.999 > 15 118 O 0.75000000000000 0.36310960924048 0.61860438309338 15.999 > 15 119 O 0.25000000000000 0.86310960924048 0.61860438309338 15.999 > 15 120 O 0.75000000000000 0.86310960924048 0.61860438309338 15.999 > 15 121 O 0.36310960924048 0.25000000000000 0.38139561690662 15.999 > 16 122 O 0.86310960924048 0.25000000000000 0.38139561690662 15.999 > 16 123 O 0.36310960924048 0.75000000000000 0.38139561690662 15.999 > 16 124 O 0.86310960924048 0.75000000000000 0.38139561690662 15.999 > 16 125 O 0.36310960924048 0.25000000000000 0.88139561690662 15.999 > 16 126 O 0.86310960924048 0.25000000000000 0.88139561690662 15.999 > 16 127 O 0.36310960924048 0.75000000000000 0.88139561690662 15.999 > 16 128 O 0.86310960924048 0.75000000000000 0.88139561690662 15.999 > 16----------------------------------------------------------------------------NAC parameters were read from "phonopy_mlp_eval_fc2_dataset.yaml.xz".--------------------------- Dielectric constant ---------------------------- 11.1387118 0.0000000 0.0000000 0.0000000 11.1387118 0.0000000 0.0000000 0.0000000 9.0334539-------------------------- Born effective charges -------------------------- 1 Li 1.0788348 0.0000000 0.0000000 0.0000000 1.0788348 0.0000000 0.0000000 0.0000000 1.2113198 2 Li 1.0788348 0.0000000 0.0000000 0.0000000 1.0788348 0.0000000 0.0000000 0.0000000 1.2113198 3 Bi 3.6327180 0.0000000 0.0000000 0.0000000 3.6327180 0.0000000 0.0000000 0.0000000 5.7973569 4 Bi 3.6327180 0.0000000 0.0000000 0.0000000 3.6327180 0.0000000 0.0000000 0.0000000 5.7973569 5 Pd 1.0459600 -0.3586439 1.8608665 -0.3586439 1.0459600 -1.8608665 1.0903656 -1.0903656 0.0809296 6 Pd 1.0459600 0.3586439 -1.8608665 0.3586439 1.0459600 -1.8608665 -1.0903656 -1.0903656 0.0809296 7 Pd 1.0459600 -0.3586439 -1.8608665 -0.3586439 1.0459600 1.8608665 -1.0903656 1.0903656 0.0809296 8 Pd 1.0459600 0.3586439 1.8608665 0.3586439 1.0459600 1.8608665 1.0903656 1.0903656 0.0809296 9 O -2.0484444 0.0000000 0.0000000 0.0000000 -1.3532920 0.5439439 0.0000000 0.4376217 -1.7926340 10 O -1.3532920 0.0000000 0.5439439 0.0000000 -2.0484444 0.0000000 0.4376217 0.0000000 -1.7926340 11 O -2.0484444 0.0000000 0.0000000 0.0000000 -1.3532920 -0.5439439 0.0000000 -0.4376217 -1.7926340 12 O -2.0484444 0.0000000 0.0000000 0.0000000 -1.3532920 0.5439439 0.0000000 0.4376217 -1.7926340 13 O -1.3532920 0.0000000 -0.5439439 0.0000000 -2.0484444 0.0000000 -0.4376217 0.0000000 -1.7926340 14 O -1.3532920 0.0000000 -0.5439439 0.0000000 -2.0484444 0.0000000 -0.4376217 0.0000000 -1.7926340 15 O -2.0484444 0.0000000 0.0000000 0.0000000 -1.3532920 -0.5439439 0.0000000 -0.4376217 -1.7926340 16 O -1.3532920 0.0000000 0.5439439 0.0000000 -2.0484444 0.0000000 0.4376217 0.0000000 -1.7926340----------------------------------------------------------------------------Displacement-force dataset was read from "phonopy_mlp_eval_fc2_dataset.yaml.xz".-------------------------------- Symfc start -------------------------------Symfc version 1.5.4 (https://github.com/symfc/symfc)Citation: A. Seko and A. Togo, Phys. Rev. B, 110, 214302 (2024)Computing [2] order force constants.Permutation basis: 384/384Permutation basis: 9696/9696Construct permutation basis matrix.Finding block diagonal structure in projector.Using scipy connected_components.Rank of projector: 692Number of blocks in projector: 696Finding block diagonal structure in projector.Using scipy connected_components.Number of blocks in projector (Sum rule): 4--- Eigsh_solver_block: 1 / 4 ---Block_size: 256Use standard eigh solver.--- Eigsh_solver_block: 2 / 4 ---Block_size: 204Use standard eigh solver.--- Eigsh_solver_block: 3 / 4 ---Block_size: 118Use standard eigh solver.--- Eigsh_solver_block: 4 / 4 ---Block_size: 114Use standard eigh solver.Tree of FC basis block matrices:- (692, 678), data: False|-- (114, 113), data: True|-- (118, 114), data: True|-- (204, 199), data: True|-- (256, 252), data: True-----Solver_atoms: 1 -- 128 / 128Time (Solver_compr_matrix_reshape): 0.004Solver_block: 100 / 160 - Time: 0.713Solver_block: 160 / 160 - Time: 0.451Solver: Calculate X.T @ X and X.T @ y (disp @ compr @ eigvecs).T @ (disp @ compr @ eigvecs): 1.180--------------------------------- Symfc end --------------------------------Max drift of force constants: 0.00000000 (zz) 0.00000000 (zz) Permutation basis: 384/384Permutation basis: 9696/9696Construct permutation basis matrix.Finding block diagonal structure in projector.Using scipy connected_components.Rank of projector: 692Number of blocks in projector: 696Finding block diagonal structure in projector.Using scipy connected_components.Number of blocks in projector (Sum rule): 4--- Eigsh_solver_block: 1 / 4 ---Block_size: 256Use standard eigh solver.--- Eigsh_solver_block: 2 / 4 ---Block_size: 204Use standard eigh solver.--- Eigsh_solver_block: 3 / 4 ---Block_size: 118Use standard eigh solver.--- Eigsh_solver_block: 4 / 4 ---Block_size: 114Use standard eigh solver.Tree of FC basis block matrices:- (692, 678), data: False|-- (114, 113), data: True|-- (118, 114), data: True|-- (204, 199), data: True|-- (256, 252), data: TrueMax drift after symmetrization by symfc projector: 0.00000000 (zz) 0.00000000 (zz) 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 15:21:13]------------------------- _ ___ _ __ __| | / _ \ '_ \ / _` | | __/ | | | (_| | \___|_| |_|\__,_|---------------------------------- calculate fc3 ----------------------------------- _ _____ _ __ | |__ ___ _ __ ___|___ / _ __ _ _ | '_ \| '_ \ / _ \| '_ \ / _ \ |_ \| '_ \| | | | | |_) | | | | (_) | | | | (_) |__) | |_) | |_| | | .__/|_| |_|\___/|_| |_|\___/____/| .__/ \__, | |_| |_| |___/ 3.23.0-------------------------[time 2026-01-08 15:21:13]-------------------------Compiled with OpenMP support (max 128 threads).Running in phono3py.load mode.Python version 3.14.2Spglib version 2.6.1----------------------------- General settings -----------------------------Run mode: force constantsHDF5 data compression filter: gzipCrystal structure was read from "phono3py_mlp_eval_fc3_disp.yaml.xz".Supercell (dim): [2 2 2]Primitive matrix: [1. 0. 0.] [0. 1. 0.] [0. 0. 1.]Spacegroup: P4/nmm (129)------------------------------ primitive cell ------------------------------Lattice vectors: a 6.889223700000000 0.000000000000000 0.000000000000000 b 0.000000000000000 6.889223700000000 0.000000000000000 c 0.000000000000000 0.000000000000000 4.289883030000000Atomic positions (fractional): 1 Li 0.00000000000000 0.00000000000000 0.50000000000000 6.941 2 Li 0.50000000000000 0.50000000000000 0.50000000000000 6.941 3 Bi 0.50000000000000 0.00000000000000 0.52630190129233 208.980 4 Bi 0.00000000000000 0.50000000000000 0.47369809870767 208.980 5 Pd 0.25000000000000 0.25000000000000 0.00000000000000 106.420 6 Pd 0.75000000000000 0.25000000000000 0.00000000000000 106.420 7 Pd 0.75000000000000 0.75000000000000 0.00000000000000 106.420 8 Pd 0.25000000000000 0.75000000000000 0.00000000000000 106.420 9 O 0.00000000000000 0.22621921848096 0.76279123381324 15.999 10 O 0.77378078151903 0.00000000000000 0.23720876618676 15.999 11 O 0.00000000000000 0.77378078151903 0.76279123381324 15.999 12 O 0.50000000000000 0.27378078151904 0.23720876618676 15.999 13 O 0.22621921848096 0.00000000000000 0.23720876618676 15.999 14 O 0.27378078151904 0.50000000000000 0.76279123381324 15.999 15 O 0.50000000000000 0.72621921848097 0.23720876618676 15.999 16 O 0.72621921848097 0.50000000000000 0.76279123381324 15.999-------------------------------- supercell ---------------------------------Lattice vectors: a 13.778447399999999 0.000000000000000 0.000000000000000 b 0.000000000000000 13.778447399999999 0.000000000000000 c 0.000000000000000 0.000000000000000 8.579766060000001Atomic positions (fractional): 1 Li 0.00000000000000 0.00000000000000 0.25000000000000 6.941 > 1 2 Li 0.50000000000000 0.00000000000000 0.25000000000000 6.941 > 1 3 Li 0.00000000000000 0.50000000000000 0.25000000000000 6.941 > 1 4 Li 0.50000000000000 0.50000000000000 0.25000000000000 6.941 > 1 5 Li 0.00000000000000 0.00000000000000 0.75000000000000 6.941 > 1 6 Li 0.50000000000000 0.00000000000000 0.75000000000000 6.941 > 1 7 Li 0.00000000000000 0.50000000000000 0.75000000000000 6.941 > 1 8 Li 0.50000000000000 0.50000000000000 0.75000000000000 6.941 > 1 9 Li 0.25000000000000 0.25000000000000 0.25000000000000 6.941 > 9 10 Li 0.75000000000000 0.25000000000000 0.25000000000000 6.941 > 9 11 Li 0.25000000000000 0.75000000000000 0.25000000000000 6.941 > 9 12 Li 0.75000000000000 0.75000000000000 0.25000000000000 6.941 > 9 13 Li 0.25000000000000 0.25000000000000 0.75000000000000 6.941 > 9 14 Li 0.75000000000000 0.25000000000000 0.75000000000000 6.941 > 9 15 Li 0.25000000000000 0.75000000000000 0.75000000000000 6.941 > 9 16 Li 0.75000000000000 0.75000000000000 0.75000000000000 6.941 > 9 17 Bi 0.25000000000000 0.00000000000000 0.26315095064616 208.980 > 17 18 Bi 0.75000000000000 0.00000000000000 0.26315095064616 208.980 > 17 19 Bi 0.25000000000000 0.50000000000000 0.26315095064616 208.980 > 17 20 Bi 0.75000000000000 0.50000000000000 0.26315095064616 208.980 > 17 21 Bi 0.25000000000000 0.00000000000000 0.76315095064616 208.980 > 17 22 Bi 0.75000000000000 0.00000000000000 0.76315095064616 208.980 > 17 23 Bi 0.25000000000000 0.50000000000000 0.76315095064616 208.980 > 17 24 Bi 0.75000000000000 0.50000000000000 0.76315095064616 208.980 > 17 25 Bi 0.00000000000000 0.25000000000000 0.23684904935384 208.980 > 25 26 Bi 0.50000000000000 0.25000000000000 0.23684904935384 208.980 > 25 27 Bi 0.00000000000000 0.75000000000000 0.23684904935384 208.980 > 25 28 Bi 0.50000000000000 0.75000000000000 0.23684904935384 208.980 > 25 29 Bi 0.00000000000000 0.25000000000000 0.73684904935384 208.980 > 25 30 Bi 0.50000000000000 0.25000000000000 0.73684904935384 208.980 > 25 31 Bi 0.00000000000000 0.75000000000000 0.73684904935384 208.980 > 25 32 Bi 0.50000000000000 0.75000000000000 0.73684904935384 208.980 > 25 33 Pd 0.12500000000000 0.12500000000000 0.00000000000000 106.420 > 33 34 Pd 0.62500000000000 0.12500000000000 0.00000000000000 106.420 > 33 35 Pd 0.12500000000000 0.62500000000000 0.00000000000000 106.420 > 33 36 Pd 0.62500000000000 0.62500000000000 0.00000000000000 106.420 > 33 37 Pd 0.12500000000000 0.12500000000000 0.50000000000000 106.420 > 33 38 Pd 0.62500000000000 0.12500000000000 0.50000000000000 106.420 > 33 39 Pd 0.12500000000000 0.62500000000000 0.50000000000000 106.420 > 33 40 Pd 0.62500000000000 0.62500000000000 0.50000000000000 106.420 > 33 41 Pd 0.37500000000000 0.12500000000000 0.00000000000000 106.420 > 41 42 Pd 0.87500000000000 0.12500000000000 0.00000000000000 106.420 > 41 43 Pd 0.37500000000000 0.62500000000000 0.00000000000000 106.420 > 41 44 Pd 0.87500000000000 0.62500000000000 0.00000000000000 106.420 > 41 45 Pd 0.37500000000000 0.12500000000000 0.50000000000000 106.420 > 41 46 Pd 0.87500000000000 0.12500000000000 0.50000000000000 106.420 > 41 47 Pd 0.37500000000000 0.62500000000000 0.50000000000000 106.420 > 41 48 Pd 0.87500000000000 0.62500000000000 0.50000000000000 106.420 > 41 49 Pd 0.37500000000000 0.37500000000000 0.00000000000000 106.420 > 49 50 Pd 0.87500000000000 0.37500000000000 0.00000000000000 106.420 > 49 51 Pd 0.37500000000000 0.87500000000000 0.00000000000000 106.420 > 49 52 Pd 0.87500000000000 0.87500000000000 0.00000000000000 106.420 > 49 53 Pd 0.37500000000000 0.37500000000000 0.50000000000000 106.420 > 49 54 Pd 0.87500000000000 0.37500000000000 0.50000000000000 106.420 > 49 55 Pd 0.37500000000000 0.87500000000000 0.50000000000000 106.420 > 49 56 Pd 0.87500000000000 0.87500000000000 0.50000000000000 106.420 > 49 57 Pd 0.12500000000000 0.37500000000000 0.00000000000000 106.420 > 57 58 Pd 0.62500000000000 0.37500000000000 0.00000000000000 106.420 > 57 59 Pd 0.12500000000000 0.87500000000000 0.00000000000000 106.420 > 57 60 Pd 0.62500000000000 0.87500000000000 0.00000000000000 106.420 > 57 61 Pd 0.12500000000000 0.37500000000000 0.50000000000000 106.420 > 57 62 Pd 0.62500000000000 0.37500000000000 0.50000000000000 106.420 > 57 63 Pd 0.12500000000000 0.87500000000000 0.50000000000000 106.420 > 57 64 Pd 0.62500000000000 0.87500000000000 0.50000000000000 106.420 > 57 65 O 0.00000000000000 0.11310960924048 0.38139561690662 15.999 > 65 66 O 0.50000000000000 0.11310960924048 0.38139561690662 15.999 > 65 67 O 0.00000000000000 0.61310960924048 0.38139561690662 15.999 > 65 68 O 0.50000000000000 0.61310960924048 0.38139561690662 15.999 > 65 69 O 0.00000000000000 0.11310960924048 0.88139561690662 15.999 > 65 70 O 0.50000000000000 0.11310960924048 0.88139561690662 15.999 > 65 71 O 0.00000000000000 0.61310960924048 0.88139561690662 15.999 > 65 72 O 0.50000000000000 0.61310960924048 0.88139561690662 15.999 > 65 73 O 0.38689039075952 0.00000000000000 0.11860438309338 15.999 > 73 74 O 0.88689039075952 0.00000000000000 0.11860438309338 15.999 > 73 75 O 0.38689039075952 0.50000000000000 0.11860438309338 15.999 > 73 76 O 0.88689039075952 0.50000000000000 0.11860438309338 15.999 > 73 77 O 0.38689039075952 0.00000000000000 0.61860438309338 15.999 > 73 78 O 0.88689039075952 0.00000000000000 0.61860438309338 15.999 > 73 79 O 0.38689039075952 0.50000000000000 0.61860438309338 15.999 > 73 80 O 0.88689039075952 0.50000000000000 0.61860438309338 15.999 > 73 81 O 0.00000000000000 0.38689039075952 0.38139561690662 15.999 > 81 82 O 0.50000000000000 0.38689039075952 0.38139561690662 15.999 > 81 83 O 0.00000000000000 0.88689039075952 0.38139561690662 15.999 > 81 84 O 0.50000000000000 0.88689039075952 0.38139561690662 15.999 > 81 85 O 0.00000000000000 0.38689039075952 0.88139561690662 15.999 > 81 86 O 0.50000000000000 0.38689039075952 0.88139561690662 15.999 > 81 87 O 0.00000000000000 0.88689039075952 0.88139561690662 15.999 > 81 88 O 0.50000000000000 0.88689039075952 0.88139561690662 15.999 > 81 89 O 0.25000000000000 0.13689039075952 0.11860438309338 15.999 > 89 90 O 0.75000000000000 0.13689039075952 0.11860438309338 15.999 > 89 91 O 0.25000000000000 0.63689039075952 0.11860438309338 15.999 > 89 92 O 0.75000000000000 0.63689039075952 0.11860438309338 15.999 > 89 93 O 0.25000000000000 0.13689039075952 0.61860438309338 15.999 > 89 94 O 0.75000000000000 0.13689039075952 0.61860438309338 15.999 > 89 95 O 0.25000000000000 0.63689039075952 0.61860438309338 15.999 > 89 96 O 0.75000000000000 0.63689039075952 0.61860438309338 15.999 > 89 97 O 0.11310960924048 0.00000000000000 0.11860438309338 15.999 > 97 98 O 0.61310960924048 0.00000000000000 0.11860438309338 15.999 > 97 99 O 0.11310960924048 0.50000000000000 0.11860438309338 15.999 > 97 100 O 0.61310960924048 0.50000000000000 0.11860438309338 15.999 > 97 101 O 0.11310960924048 0.00000000000000 0.61860438309338 15.999 > 97 102 O 0.61310960924048 0.00000000000000 0.61860438309338 15.999 > 97 103 O 0.11310960924048 0.50000000000000 0.61860438309338 15.999 > 97 104 O 0.61310960924048 0.50000000000000 0.61860438309338 15.999 > 97 105 O 0.13689039075952 0.25000000000000 0.38139561690662 15.999 > 105 106 O 0.63689039075952 0.25000000000000 0.38139561690662 15.999 > 105 107 O 0.13689039075952 0.75000000000000 0.38139561690662 15.999 > 105 108 O 0.63689039075952 0.75000000000000 0.38139561690662 15.999 > 105 109 O 0.13689039075952 0.25000000000000 0.88139561690662 15.999 > 105 110 O 0.63689039075952 0.25000000000000 0.88139561690662 15.999 > 105 111 O 0.13689039075952 0.75000000000000 0.88139561690662 15.999 > 105 112 O 0.63689039075952 0.75000000000000 0.88139561690662 15.999 > 105 113 O 0.25000000000000 0.36310960924048 0.11860438309338 15.999 > 113 114 O 0.75000000000000 0.36310960924048 0.11860438309338 15.999 > 113 115 O 0.25000000000000 0.86310960924048 0.11860438309338 15.999 > 113 116 O 0.75000000000000 0.86310960924048 0.11860438309338 15.999 > 113 117 O 0.25000000000000 0.36310960924048 0.61860438309338 15.999 > 113 118 O 0.75000000000000 0.36310960924048 0.61860438309338 15.999 > 113 119 O 0.25000000000000 0.86310960924048 0.61860438309338 15.999 > 113 120 O 0.75000000000000 0.86310960924048 0.61860438309338 15.999 > 113 121 O 0.36310960924048 0.25000000000000 0.38139561690662 15.999 > 121 122 O 0.86310960924048 0.25000000000000 0.38139561690662 15.999 > 121 123 O 0.36310960924048 0.75000000000000 0.38139561690662 15.999 > 121 124 O 0.86310960924048 0.75000000000000 0.38139561690662 15.999 > 121 125 O 0.36310960924048 0.25000000000000 0.88139561690662 15.999 > 121 126 O 0.86310960924048 0.25000000000000 0.88139561690662 15.999 > 121 127 O 0.36310960924048 0.75000000000000 0.88139561690662 15.999 > 121 128 O 0.86310960924048 0.75000000000000 0.88139561690662 15.999 > 121----------------------------------------------------------------------------NAC parameters were read from "phono3py_mlp_eval_fc3_disp.yaml.xz".--------------------------- Dielectric constant ---------------------------- 11.1387118 0.0000000 0.0000000 0.0000000 11.1387118 0.0000000 0.0000000 0.0000000 9.0334539-------------------------- Born effective charges -------------------------- 1 Li 1.0788348 0.0000000 0.0000000 0.0000000 1.0788348 0.0000000 0.0000000 0.0000000 1.2113198 2 Li 1.0788348 0.0000000 0.0000000 0.0000000 1.0788348 0.0000000 0.0000000 0.0000000 1.2113198 3 Bi 3.6327180 0.0000000 0.0000000 0.0000000 3.6327180 0.0000000 0.0000000 0.0000000 5.7973569 4 Bi 3.6327180 0.0000000 0.0000000 0.0000000 3.6327180 0.0000000 0.0000000 0.0000000 5.7973569 5 Pd 1.0459600 -0.3586439 1.8608665 -0.3586439 1.0459600 -1.8608665 1.0903656 -1.0903656 0.0809296 6 Pd 1.0459600 0.3586439 -1.8608665 0.3586439 1.0459600 -1.8608665 -1.0903656 -1.0903656 0.0809296 7 Pd 1.0459600 -0.3586439 -1.8608665 -0.3586439 1.0459600 1.8608665 -1.0903656 1.0903656 0.0809296 8 Pd 1.0459600 0.3586439 1.8608665 0.3586439 1.0459600 1.8608665 1.0903656 1.0903656 0.0809296 9 O -2.0484444 0.0000000 0.0000000 0.0000000 -1.3532920 0.5439439 0.0000000 0.4376217 -1.7926340 10 O -1.3532920 0.0000000 0.5439439 0.0000000 -2.0484444 0.0000000 0.4376217 0.0000000 -1.7926340 11 O -2.0484444 0.0000000 0.0000000 0.0000000 -1.3532920 -0.5439439 0.0000000 -0.4376217 -1.7926340 12 O -2.0484444 0.0000000 0.0000000 0.0000000 -1.3532920 0.5439439 0.0000000 0.4376217 -1.7926340 13 O -1.3532920 0.0000000 -0.5439439 0.0000000 -2.0484444 0.0000000 -0.4376217 0.0000000 -1.7926340 14 O -1.3532920 0.0000000 -0.5439439 0.0000000 -2.0484444 0.0000000 -0.4376217 0.0000000 -1.7926340 15 O -2.0484444 0.0000000 0.0000000 0.0000000 -1.3532920 -0.5439439 0.0000000 -0.4376217 -1.7926340 16 O -1.3532920 0.0000000 0.5439439 0.0000000 -2.0484444 0.0000000 0.4376217 0.0000000 -1.7926340----------------------------------------------------------------------------Sets of supercell forces were read from "FORCES_FC3.xz".Displacement dataset for fc3 was read from "phono3py_mlp_eval_fc3_disp.yaml.xz".----------------------------- Force constants ------------------------------Computing fc3[ 1, x, x ] using numpy.linalg.pinv.Displacements (in Angstrom): [ 0.0100 0.0000 0.0000] [-0.0100 0.0000 0.0000] [ 0.0000 0.0000 0.0100] [ 0.0000 0.0000 -0.0100]Computing fc3[ 17, x, x ] using numpy.linalg.pinv.Displacements (in Angstrom): [ 0.0100 0.0000 0.0000] [-0.0100 0.0000 0.0000] [ 0.0000 0.0000 0.0100] [ 0.0000 0.0000 -0.0100]Computing fc3[ 33, x, x ] using numpy.linalg.pinv.Displacements (in Angstrom): [ 0.0100 0.0000 0.0000] [-0.0100 0.0000 0.0000] [ 0.0000 0.0000 0.0100] [ 0.0000 0.0000 -0.0100]Computing fc3[ 65, x, x ] using numpy.linalg.pinv.Displacements (in Angstrom): [ 0.0100 0.0000 0.0000] [-0.0100 0.0000 0.0000] [ 0.0000 0.0100 0.0000] [ 0.0000 -0.0100 0.0000] [ 0.0000 0.0000 0.0100] [ 0.0000 0.0000 -0.0100]Expanding fc3.Symmetrizing fc3 by traditional approach (N=3).Symmetrizing fc2 by traditional approach (N=3).Max drift of fc3: -0.00000086 (zzz) -0.00000086 (zzz) -0.00000086 (zzz)fc3 was written into "fc3.hdf5".Max drift of fc2: 0.00000001 (yz) 0.00000001 (yz) fc2 was written into "fc2.hdf5".--------------------------- Calculation settings ---------------------------Non-analytical term correction (NAC): 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 15:21:25]------------------------- _ ___ _ __ __| | / _ \ '_ \ / _` | | __/ | | | (_| | \___|_| |_|\__,_|---------------------------------- calculate LTC ----------------------------------- _ _____ _ __ | |__ ___ _ __ ___|___ / _ __ _ _ | '_ \| '_ \ / _ \| '_ \ / _ \ |_ \| '_ \| | | | | |_) | | | | (_) | | | | (_) |__) | |_) | |_| | | .__/|_| |_|\___/|_| |_|\___/____/| .__/ \__, | |_| |_| |___/ 3.23.0-------------------------[time 2026-01-08 15:21:26]-------------------------Compiled with OpenMP support (max 128 threads).Running in phono3py.load mode.Python version 3.14.2Spglib version 2.6.1----------------------------- General settings -----------------------------Run mode: conductivity-RTAHDF5 data compression filter: gzipCrystal structure was read from "phono3py.yaml".Supercell (dim): [2 2 2]Primitive matrix: [1. 0. 0.] [0. 1. 0.] [0. 0. 1.]Spacegroup: P4/nmm (129)------------------------------ primitive cell ------------------------------Lattice vectors: a 6.889223700000000 0.000000000000000 0.000000000000000 b 0.000000000000000 6.889223700000000 0.000000000000000 c 0.000000000000000 0.000000000000000 4.289883030000000Atomic positions (fractional): 1 Li 0.00000000000000 0.00000000000000 0.50000000000000 6.941 2 Li 0.50000000000000 0.50000000000000 0.50000000000000 6.941 3 Bi 0.50000000000000 0.00000000000000 0.52630190129233 208.980 4 Bi 0.00000000000000 0.50000000000000 0.47369809870767 208.980 5 Pd 0.25000000000000 0.25000000000000 0.00000000000000 106.420 6 Pd 0.75000000000000 0.25000000000000 0.00000000000000 106.420 7 Pd 0.75000000000000 0.75000000000000 0.00000000000000 106.420 8 Pd 0.25000000000000 0.75000000000000 0.00000000000000 106.420 9 O 0.00000000000000 0.22621921848096 0.76279123381324 15.999 10 O 0.77378078151903 0.00000000000000 0.23720876618676 15.999 11 O 0.00000000000000 0.77378078151903 0.76279123381324 15.999 12 O 0.50000000000000 0.27378078151904 0.23720876618676 15.999 13 O 0.22621921848096 0.00000000000000 0.23720876618676 15.999 14 O 0.27378078151904 0.50000000000000 0.76279123381324 15.999 15 O 0.50000000000000 0.72621921848097 0.23720876618676 15.999 16 O 0.72621921848097 0.50000000000000 0.76279123381324 15.999-------------------------------- supercell ---------------------------------Lattice vectors: a 13.778447399999999 0.000000000000000 0.000000000000000 b 0.000000000000000 13.778447399999999 0.000000000000000 c 0.000000000000000 0.000000000000000 8.579766060000001Atomic positions (fractional): 1 Li 0.00000000000000 0.00000000000000 0.25000000000000 6.941 > 1 2 Li 0.50000000000000 0.00000000000000 0.25000000000000 6.941 > 1 3 Li 0.00000000000000 0.50000000000000 0.25000000000000 6.941 > 1 4 Li 0.50000000000000 0.50000000000000 0.25000000000000 6.941 > 1 5 Li 0.00000000000000 0.00000000000000 0.75000000000000 6.941 > 1 6 Li 0.50000000000000 0.00000000000000 0.75000000000000 6.941 > 1 7 Li 0.00000000000000 0.50000000000000 0.75000000000000 6.941 > 1 8 Li 0.50000000000000 0.50000000000000 0.75000000000000 6.941 > 1 9 Li 0.25000000000000 0.25000000000000 0.25000000000000 6.941 > 9 10 Li 0.75000000000000 0.25000000000000 0.25000000000000 6.941 > 9 11 Li 0.25000000000000 0.75000000000000 0.25000000000000 6.941 > 9 12 Li 0.75000000000000 0.75000000000000 0.25000000000000 6.941 > 9 13 Li 0.25000000000000 0.25000000000000 0.75000000000000 6.941 > 9 14 Li 0.75000000000000 0.25000000000000 0.75000000000000 6.941 > 9 15 Li 0.25000000000000 0.75000000000000 0.75000000000000 6.941 > 9 16 Li 0.75000000000000 0.75000000000000 0.75000000000000 6.941 > 9 17 Bi 0.25000000000000 0.00000000000000 0.26315095064616 208.980 > 17 18 Bi 0.75000000000000 0.00000000000000 0.26315095064616 208.980 > 17 19 Bi 0.25000000000000 0.50000000000000 0.26315095064616 208.980 > 17 20 Bi 0.75000000000000 0.50000000000000 0.26315095064616 208.980 > 17 21 Bi 0.25000000000000 0.00000000000000 0.76315095064616 208.980 > 17 22 Bi 0.75000000000000 0.00000000000000 0.76315095064616 208.980 > 17 23 Bi 0.25000000000000 0.50000000000000 0.76315095064616 208.980 > 17 24 Bi 0.75000000000000 0.50000000000000 0.76315095064616 208.980 > 17 25 Bi 0.00000000000000 0.25000000000000 0.23684904935384 208.980 > 25 26 Bi 0.50000000000000 0.25000000000000 0.23684904935384 208.980 > 25 27 Bi 0.00000000000000 0.75000000000000 0.23684904935384 208.980 > 25 28 Bi 0.50000000000000 0.75000000000000 0.23684904935384 208.980 > 25 29 Bi 0.00000000000000 0.25000000000000 0.73684904935384 208.980 > 25 30 Bi 0.50000000000000 0.25000000000000 0.73684904935384 208.980 > 25 31 Bi 0.00000000000000 0.75000000000000 0.73684904935384 208.980 > 25 32 Bi 0.50000000000000 0.75000000000000 0.73684904935384 208.980 > 25 33 Pd 0.12500000000000 0.12500000000000 0.00000000000000 106.420 > 33 34 Pd 0.62500000000000 0.12500000000000 0.00000000000000 106.420 > 33 35 Pd 0.12500000000000 0.62500000000000 0.00000000000000 106.420 > 33 36 Pd 0.62500000000000 0.62500000000000 0.00000000000000 106.420 > 33 37 Pd 0.12500000000000 0.12500000000000 0.50000000000000 106.420 > 33 38 Pd 0.62500000000000 0.12500000000000 0.50000000000000 106.420 > 33 39 Pd 0.12500000000000 0.62500000000000 0.50000000000000 106.420 > 33 40 Pd 0.62500000000000 0.62500000000000 0.50000000000000 106.420 > 33 41 Pd 0.37500000000000 0.12500000000000 0.00000000000000 106.420 > 41 42 Pd 0.87500000000000 0.12500000000000 0.00000000000000 106.420 > 41 43 Pd 0.37500000000000 0.62500000000000 0.00000000000000 106.420 > 41 44 Pd 0.87500000000000 0.62500000000000 0.00000000000000 106.420 > 41 45 Pd 0.37500000000000 0.12500000000000 0.50000000000000 106.420 > 41 46 Pd 0.87500000000000 0.12500000000000 0.50000000000000 106.420 > 41 47 Pd 0.37500000000000 0.62500000000000 0.50000000000000 106.420 > 41 48 Pd 0.87500000000000 0.62500000000000 0.50000000000000 106.420 > 41 49 Pd 0.37500000000000 0.37500000000000 0.00000000000000 106.420 > 49 50 Pd 0.87500000000000 0.37500000000000 0.00000000000000 106.420 > 49 51 Pd 0.37500000000000 0.87500000000000 0.00000000000000 106.420 > 49 52 Pd 0.87500000000000 0.87500000000000 0.00000000000000 106.420 > 49 53 Pd 0.37500000000000 0.37500000000000 0.50000000000000 106.420 > 49 54 Pd 0.87500000000000 0.37500000000000 0.50000000000000 106.420 > 49 55 Pd 0.37500000000000 0.87500000000000 0.50000000000000 106.420 > 49 56 Pd 0.87500000000000 0.87500000000000 0.50000000000000 106.420 > 49 57 Pd 0.12500000000000 0.37500000000000 0.00000000000000 106.420 > 57 58 Pd 0.62500000000000 0.37500000000000 0.00000000000000 106.420 > 57 59 Pd 0.12500000000000 0.87500000000000 0.00000000000000 106.420 > 57 60 Pd 0.62500000000000 0.87500000000000 0.00000000000000 106.420 > 57 61 Pd 0.12500000000000 0.37500000000000 0.50000000000000 106.420 > 57 62 Pd 0.62500000000000 0.37500000000000 0.50000000000000 106.420 > 57 63 Pd 0.12500000000000 0.87500000000000 0.50000000000000 106.420 > 57 64 Pd 0.62500000000000 0.87500000000000 0.50000000000000 106.420 > 57 65 O 0.00000000000000 0.11310960924048 0.38139561690662 15.999 > 65 66 O 0.50000000000000 0.11310960924048 0.38139561690662 15.999 > 65 67 O 0.00000000000000 0.61310960924048 0.38139561690662 15.999 > 65 68 O 0.50000000000000 0.61310960924048 0.38139561690662 15.999 > 65 69 O 0.00000000000000 0.11310960924048 0.88139561690662 15.999 > 65 70 O 0.50000000000000 0.11310960924048 0.88139561690662 15.999 > 65 71 O 0.00000000000000 0.61310960924048 0.88139561690662 15.999 > 65 72 O 0.50000000000000 0.61310960924048 0.88139561690662 15.999 > 65 73 O 0.38689039075952 0.00000000000000 0.11860438309338 15.999 > 73 74 O 0.88689039075952 0.00000000000000 0.11860438309338 15.999 > 73 75 O 0.38689039075952 0.50000000000000 0.11860438309338 15.999 > 73 76 O 0.88689039075952 0.50000000000000 0.11860438309338 15.999 > 73 77 O 0.38689039075952 0.00000000000000 0.61860438309338 15.999 > 73 78 O 0.88689039075952 0.00000000000000 0.61860438309338 15.999 > 73 79 O 0.38689039075952 0.50000000000000 0.61860438309338 15.999 > 73 80 O 0.88689039075952 0.50000000000000 0.61860438309338 15.999 > 73 81 O 0.00000000000000 0.38689039075952 0.38139561690662 15.999 > 81 82 O 0.50000000000000 0.38689039075952 0.38139561690662 15.999 > 81 83 O 0.00000000000000 0.88689039075952 0.38139561690662 15.999 > 81 84 O 0.50000000000000 0.88689039075952 0.38139561690662 15.999 > 81 85 O 0.00000000000000 0.38689039075952 0.88139561690662 15.999 > 81 86 O 0.50000000000000 0.38689039075952 0.88139561690662 15.999 > 81 87 O 0.00000000000000 0.88689039075952 0.88139561690662 15.999 > 81 88 O 0.50000000000000 0.88689039075952 0.88139561690662 15.999 > 81 89 O 0.25000000000000 0.13689039075952 0.11860438309338 15.999 > 89 90 O 0.75000000000000 0.13689039075952 0.11860438309338 15.999 > 89 91 O 0.25000000000000 0.63689039075952 0.11860438309338 15.999 > 89 92 O 0.75000000000000 0.63689039075952 0.11860438309338 15.999 > 89 93 O 0.25000000000000 0.13689039075952 0.61860438309338 15.999 > 89 94 O 0.75000000000000 0.13689039075952 0.61860438309338 15.999 > 89 95 O 0.25000000000000 0.63689039075952 0.61860438309338 15.999 > 89 96 O 0.75000000000000 0.63689039075952 0.61860438309338 15.999 > 89 97 O 0.11310960924048 0.00000000000000 0.11860438309338 15.999 > 97 98 O 0.61310960924048 0.00000000000000 0.11860438309338 15.999 > 97 99 O 0.11310960924048 0.50000000000000 0.11860438309338 15.999 > 97 100 O 0.61310960924048 0.50000000000000 0.11860438309338 15.999 > 97 101 O 0.11310960924048 0.00000000000000 0.61860438309338 15.999 > 97 102 O 0.61310960924048 0.00000000000000 0.61860438309338 15.999 > 97 103 O 0.11310960924048 0.50000000000000 0.61860438309338 15.999 > 97 104 O 0.61310960924048 0.50000000000000 0.61860438309338 15.999 > 97 105 O 0.13689039075952 0.25000000000000 0.38139561690662 15.999 > 105 106 O 0.63689039075952 0.25000000000000 0.38139561690662 15.999 > 105 107 O 0.13689039075952 0.75000000000000 0.38139561690662 15.999 > 105 108 O 0.63689039075952 0.75000000000000 0.38139561690662 15.999 > 105 109 O 0.13689039075952 0.25000000000000 0.88139561690662 15.999 > 105 110 O 0.63689039075952 0.25000000000000 0.88139561690662 15.999 > 105 111 O 0.13689039075952 0.75000000000000 0.88139561690662 15.999 > 105 112 O 0.63689039075952 0.75000000000000 0.88139561690662 15.999 > 105 113 O 0.25000000000000 0.36310960924048 0.11860438309338 15.999 > 113 114 O 0.75000000000000 0.36310960924048 0.11860438309338 15.999 > 113 115 O 0.25000000000000 0.86310960924048 0.11860438309338 15.999 > 113 116 O 0.75000000000000 0.86310960924048 0.11860438309338 15.999 > 113 117 O 0.25000000000000 0.36310960924048 0.61860438309338 15.999 > 113 118 O 0.75000000000000 0.36310960924048 0.61860438309338 15.999 > 113 119 O 0.25000000000000 0.86310960924048 0.61860438309338 15.999 > 113 120 O 0.75000000000000 0.86310960924048 0.61860438309338 15.999 > 113 121 O 0.36310960924048 0.25000000000000 0.38139561690662 15.999 > 121 122 O 0.86310960924048 0.25000000000000 0.38139561690662 15.999 > 121 123 O 0.36310960924048 0.75000000000000 0.38139561690662 15.999 > 121 124 O 0.86310960924048 0.75000000000000 0.38139561690662 15.999 > 121 125 O 0.36310960924048 0.25000000000000 0.88139561690662 15.999 > 121 126 O 0.86310960924048 0.25000000000000 0.88139561690662 15.999 > 121 127 O 0.36310960924048 0.75000000000000 0.88139561690662 15.999 > 121 128 O 0.86310960924048 0.75000000000000 0.88139561690662 15.999 > 121----------------------------------------------------------------------------NAC parameters were read from "phono3py.yaml".--------------------------- Dielectric constant ---------------------------- 11.1387118 0.0000000 0.0000000 0.0000000 11.1387118 0.0000000 0.0000000 0.0000000 9.0334539-------------------------- Born effective charges -------------------------- 1 Li 1.0788348 0.0000000 0.0000000 0.0000000 1.0788348 0.0000000 0.0000000 0.0000000 1.2113198 2 Li 1.0788348 0.0000000 0.0000000 0.0000000 1.0788348 0.0000000 0.0000000 0.0000000 1.2113198 3 Bi 3.6327180 0.0000000 0.0000000 0.0000000 3.6327180 0.0000000 0.0000000 0.0000000 5.7973569 4 Bi 3.6327180 0.0000000 0.0000000 0.0000000 3.6327180 0.0000000 0.0000000 0.0000000 5.7973569 5 Pd 1.0459600 -0.3586439 1.8608665 -0.3586439 1.0459600 -1.8608665 1.0903656 -1.0903656 0.0809296 6 Pd 1.0459600 0.3586439 -1.8608665 0.3586439 1.0459600 -1.8608665 -1.0903656 -1.0903656 0.0809296 7 Pd 1.0459600 -0.3586439 -1.8608665 -0.3586439 1.0459600 1.8608665 -1.0903656 1.0903656 0.0809296 8 Pd 1.0459600 0.3586439 1.8608665 0.3586439 1.0459600 1.8608665 1.0903656 1.0903656 0.0809296 9 O -2.0484444 0.0000000 0.0000000 0.0000000 -1.3532920 0.5439439 0.0000000 0.4376217 -1.7926340 10 O -1.3532920 0.0000000 0.5439439 0.0000000 -2.0484444 0.0000000 0.4376217 0.0000000 -1.7926340 11 O -2.0484444 0.0000000 0.0000000 0.0000000 -1.3532920 -0.5439439 0.0000000 -0.4376217 -1.7926340 12 O -2.0484444 0.0000000 0.0000000 0.0000000 -1.3532920 0.5439439 0.0000000 0.4376217 -1.7926340 13 O -1.3532920 0.0000000 -0.5439439 0.0000000 -2.0484444 0.0000000 -0.4376217 0.0000000 -1.7926340 14 O -1.3532920 0.0000000 -0.5439439 0.0000000 -2.0484444 0.0000000 -0.4376217 0.0000000 -1.7926340 15 O -2.0484444 0.0000000 0.0000000 0.0000000 -1.3532920 -0.5439439 0.0000000 -0.4376217 -1.7926340 16 O -1.3532920 0.0000000 0.5439439 0.0000000 -2.0484444 0.0000000 0.4376217 0.0000000 -1.7926340----------------------------------------------------------------------------fc3 was read from "fc3.hdf5".fc2 was read from "fc2.hdf5".----------------------------- Force constants ------------------------------Max drift of fc3: -0.00000086 (zzz) -0.00000086 (zzz) -0.00000086 (zzz)Max drift of fc2: 0.00000000 (zz) 0.00000000 (zz) --------------------------- 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 ... [ 7 7 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: 0.71, Number of G-points: 299, Lambda: 0.24Running harmonic phonon calculations...-------------------- Lattice thermal conductivity (RTA) --------------------======================= Grid point 0 (1/70) =======================q-point: ( 0.00 0.00 0.00)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 1.46e-03 1.46e-03 0.00e+00 0.00e+00 3.09e-04 3.09e-04 3.09e-04 3.09e-04 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 70Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| -0.000 ( 0.000 0.000 0.000) 0.000 0.000 ( 0.000 0.000 0.000) 0.000 0.000 ( 0.000 0.000 0.000) 0.000 2.845 ( 0.000 0.000 0.000) 0.000 2.845 ( 0.000 0.000 -0.000) 0.000 2.933 ( 0.000 0.000 0.000) 0.000 2.933 ( 0.000 -0.000 -0.000) 0.000 3.279 ( 0.000 -0.000 0.000) 0.000 3.413 ( 0.000 0.000 -0.000) 0.000 3.617 ( -0.000 0.000 0.000) 0.000 3.695 ( -0.000 0.000 0.000) 0.000 4.662 ( -0.000 0.000 0.000) 0.000 4.662 ( -0.000 0.000 0.000) 0.000 6.010 ( -0.000 0.000 0.000) 0.000 6.136 ( 0.000 -0.000 0.000) 0.000 6.765 ( -0.000 0.000 0.000) 0.000 6.765 ( 0.000 -0.000 -0.000) 0.000 6.847 ( -0.000 0.000 0.000) 0.000 7.991 ( 0.000 0.000 -0.000) 0.000 9.931 ( 0.000 0.000 -0.000) 0.000 9.931 ( 0.000 -0.000 -0.000) 0.000 11.092 ( 0.000 0.000 0.000) 0.000 11.640 ( 0.000 0.000 -0.000) 0.000 11.640 ( 0.000 -0.000 0.000) 0.000 11.824 ( -0.000 0.000 0.000) 0.000 12.646 ( -0.000 0.000 -0.000) 0.000 12.646 ( 0.000 0.000 0.000) 0.000 13.485 ( -0.000 0.000 0.000) 0.000 13.534 ( -0.000 0.000 0.000) 0.000 14.389 ( -0.000 0.000 0.000) 0.000 14.389 ( 0.000 0.000 0.000) 0.000 14.697 ( 0.000 -0.000 -0.000) 0.000 14.981 ( -0.000 0.000 0.000) 0.000 15.273 ( 0.000 -0.000 -0.000) 0.000 15.273 ( 0.000 -0.000 0.000) 0.000 15.408 ( -0.000 0.000 -0.000) 0.000 15.736 ( -0.000 0.000 0.000) 0.000 15.995 ( -0.000 0.000 0.000) 0.000 16.030 ( 0.000 -0.000 -0.000) 0.000 16.030 ( -0.000 0.000 0.000) 0.000 16.164 ( 0.000 0.000 -0.000) 0.000 16.705 ( -0.000 0.000 -0.000) 0.000 16.705 ( 0.000 0.000 -0.000) 0.000 16.811 ( 0.000 0.000 -0.000) 0.000 16.903 ( 0.000 -0.000 0.000) 0.000 16.903 ( 0.000 0.000 0.000) 0.000 17.440 ( -0.000 0.000 -0.000) 0.000 17.481 ( 0.000 0.000 0.000) 0.000======================= Grid point 1 (2/70) =======================q-point: ( 0.14 0.00 0.00)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 1.46e-03 1.46e-03 0.00e+00 0.00e+00 3.09e-04 3.09e-04 3.09e-04 3.09e-04 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 112Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 0.447 ( 22.081 0.000 0.000) 22.081 0.506 ( 24.255 0.000 0.000) 24.255 0.853 ( 39.056 0.000 0.000) 39.056 2.709 ( -12.279 0.000 0.000) 12.279 2.894 ( 4.467 0.000 0.000) 4.467 2.948 ( 1.546 0.000 0.000) 1.546 3.216 ( -6.583 0.000 0.000) 6.583 3.294 ( 0.578 0.000 0.000) 0.578 3.464 ( 3.430 0.000 0.000) 3.430 3.686 ( 7.026 0.000 0.000) 7.026 3.710 ( 1.370 0.000 0.000) 1.370 4.641 ( -7.169 0.000 0.000) 7.169 4.673 ( 1.015 0.000 0.000) 1.015 5.875 ( -13.491 0.000 0.000) 13.491 6.092 ( -4.154 0.000 0.000) 4.154 6.627 ( -12.792 0.000 0.000) 12.792 6.766 ( -0.280 0.000 0.000) 0.280 6.807 ( -2.981 0.000 0.000) 2.981 8.148 ( 14.203 0.000 0.000) 14.203 9.870 ( -6.066 0.000 0.000) 6.066 10.064 ( 12.213 0.000 0.000) 12.213 11.105 ( 1.340 0.000 0.000) 1.340 11.484 ( -9.372 0.000 0.000) 9.372 11.569 ( -6.563 0.000 0.000) 6.563 11.978 ( 8.842 0.000 0.000) 8.842 12.580 ( -5.730 0.000 0.000) 5.730 12.666 ( 2.234 0.000 0.000) 2.234 13.542 ( 5.657 0.000 0.000) 5.657 13.592 ( 5.167 0.000 0.000) 5.167 14.258 ( -12.330 0.000 0.000) 12.330 14.565 ( -9.017 0.000 0.000) 9.017 14.731 ( 2.557 0.000 0.000) 2.557 15.082 ( 7.603 0.000 0.000) 7.603 15.113 ( -12.413 0.000 0.000) 12.413 15.278 ( 0.619 0.000 0.000) 0.619 15.436 ( -0.237 0.000 0.000) 0.237 15.727 ( -1.568 0.000 0.000) 1.568 15.945 ( -6.280 0.000 0.000) 6.280 16.064 ( 4.568 0.000 0.000) 4.568 16.121 ( 1.178 0.000 0.000) 1.178 16.138 ( -1.541 0.000 0.000) 1.541 16.560 ( -7.620 0.000 0.000) 7.620 16.769 ( 5.855 0.000 0.000) 5.855 16.926 ( 2.191 0.000 0.000) 2.191 16.980 ( 9.609 0.000 0.000) 9.609 17.434 ( -0.549 0.000 0.000) 0.549 17.490 ( 0.778 0.000 0.000) 0.778 17.694 ( -4.346 0.000 0.000) 4.346======================= Grid point 2 (3/70) =======================q-point: ( 0.29 0.00 0.00)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 1.46e-03 1.46e-03 0.00e+00 0.00e+00 3.09e-04 3.09e-04 3.09e-04 3.09e-04 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 112Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 0.917 ( 23.016 0.000 0.000) 23.016 1.003 ( 23.611 0.000 0.000) 23.611 1.534 ( 23.184 0.000 0.000) 23.184 2.376 ( -18.978 0.000 0.000) 18.978 2.998 ( 3.231 0.000 0.000) 3.231 3.013 ( 6.373 0.000 0.000) 6.373 3.100 ( -2.479 0.000 0.000) 2.479 3.271 ( -2.921 0.000 0.000) 2.921 3.545 ( 4.856 0.000 0.000) 4.856 3.747 ( 2.001 0.000 0.000) 2.001 3.923 ( 15.661 0.000 0.000) 15.661 4.480 ( -6.854 0.000 0.000) 6.854 4.689 ( -0.267 0.000 0.000) 0.267 5.449 ( -26.708 0.000 0.000) 26.708 5.976 ( -6.440 0.000 0.000) 6.440 6.278 ( -19.061 0.000 0.000) 19.061 6.758 ( -1.138 0.000 0.000) 1.138 6.758 ( -0.688 0.000 0.000) 0.688 8.524 ( 20.699 0.000 0.000) 20.699 9.676 ( -12.501 0.000 0.000) 12.501 10.396 ( 18.583 0.000 0.000) 18.583 11.147 ( 2.522 0.000 0.000) 2.522 11.326 ( -5.579 0.000 0.000) 5.579 11.383 ( -11.033 0.000 0.000) 11.033 12.127 ( 5.456 0.000 0.000) 5.456 12.441 ( -6.964 0.000 0.000) 6.964 12.763 ( 7.799 0.000 0.000) 7.799 13.722 ( 11.519 0.000 0.000) 11.519 13.729 ( 7.664 0.000 0.000) 7.664 13.903 ( -21.005 0.000 0.000) 21.005 14.358 ( -10.442 0.000 0.000) 10.442 14.803 ( -17.105 0.000 0.000) 17.105 14.815 ( 5.687 0.000 0.000) 5.687 15.249 ( 8.136 0.000 0.000) 8.136 15.312 ( 3.010 0.000 0.000) 3.010 15.363 ( -6.813 0.000 0.000) 6.813 15.654 ( -4.946 0.000 0.000) 4.946 15.773 ( -9.565 0.000 0.000) 9.565 16.134 ( 1.100 0.000 0.000) 1.100 16.150 ( 1.397 0.000 0.000) 1.397 16.176 ( 5.493 0.000 0.000) 5.493 16.430 ( -4.915 0.000 0.000) 4.915 16.932 ( 9.528 0.000 0.000) 9.528 16.992 ( 4.071 0.000 0.000) 4.071 17.141 ( 4.996 0.000 0.000) 4.996 17.428 ( 0.498 0.000 0.000) 0.498 17.507 ( 0.608 0.000 0.000) 0.608 17.564 ( -7.977 0.000 0.000) 7.977======================= Grid point 3 (4/70) =======================q-point: ( 0.43 0.00 0.00)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 1.46e-03 1.46e-03 0.00e+00 0.00e+00 3.09e-04 3.09e-04 3.09e-04 3.09e-04 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 112Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 1.379 ( 20.530 0.000 0.000) 20.530 1.485 ( 22.853 0.000 0.000) 22.853 1.695 ( -7.001 0.000 0.000) 7.001 1.949 ( -21.780 0.000 0.000) 21.780 3.081 ( 4.710 0.000 0.000) 4.710 3.128 ( 3.907 0.000 0.000) 3.907 3.138 ( 3.132 0.000 0.000) 3.132 3.185 ( -4.976 0.000 0.000) 4.976 3.687 ( 8.001 0.000 0.000) 8.001 3.775 ( -0.184 0.000 0.000) 0.184 4.297 ( 18.660 0.000 0.000) 18.660 4.449 ( 7.171 0.000 0.000) 7.171 4.606 ( -9.343 0.000 0.000) 9.343 4.847 ( -28.290 0.000 0.000) 28.290 5.865 ( -2.718 0.000 0.000) 2.718 5.939 ( -10.994 0.000 0.000) 10.994 6.745 ( -0.042 0.000 0.000) 0.042 6.750 ( -0.369 0.000 0.000) 0.369 8.961 ( 20.701 0.000 0.000) 20.701 9.361 ( -17.567 0.000 0.000) 17.567 10.784 ( 17.923 0.000 0.000) 17.923 11.120 ( -14.384 0.000 0.000) 14.384 11.199 ( 2.346 0.000 0.000) 2.346 11.247 ( -2.555 0.000 0.000) 2.555 12.219 ( 3.937 0.000 0.000) 3.937 12.312 ( -5.332 0.000 0.000) 5.332 13.014 ( 16.666 0.000 0.000) 16.666 13.435 ( -22.790 0.000 0.000) 22.790 13.901 ( 8.681 0.000 0.000) 8.681 13.986 ( 9.645 0.000 0.000) 9.645 14.172 ( -3.312 0.000 0.000) 3.312 14.427 ( -18.303 0.000 0.000) 18.303 14.969 ( 8.983 0.000 0.000) 8.983 15.175 ( -10.367 0.000 0.000) 10.367 15.409 ( 7.113 0.000 0.000) 7.113 15.410 ( 6.448 0.000 0.000) 6.448 15.542 ( -5.808 0.000 0.000) 5.808 15.574 ( -9.113 0.000 0.000) 9.113 16.162 ( 1.115 0.000 0.000) 1.115 16.170 ( 0.394 0.000 0.000) 0.394 16.275 ( 3.949 0.000 0.000) 3.949 16.347 ( -3.383 0.000 0.000) 3.383 17.086 ( 4.682 0.000 0.000) 4.682 17.148 ( 10.939 0.000 0.000) 10.939 17.165 ( -2.193 0.000 0.000) 2.193 17.372 ( -10.314 0.000 0.000) 10.314 17.465 ( 2.538 0.000 0.000) 2.538 17.505 ( -0.991 0.000 0.000) 0.991======================= Grid point 8 (5/70) =======================q-point: ( 0.14 0.14 0.00)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 1.46e-03 1.46e-03 0.00e+00 0.00e+00 3.09e-04 3.09e-04 3.09e-04 3.09e-04 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 112Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 0.522 ( 13.049 13.049 0.000) 18.455 0.608 ( 13.928 13.928 0.000) 19.697 1.291 ( 28.857 28.857 0.000) 40.810 2.728 ( -4.586 -4.586 0.000) 6.486 2.808 ( -1.331 -1.331 0.000) 1.882 2.924 ( -0.247 -0.247 0.000) 0.349 3.185 ( -3.921 -3.921 0.000) 5.545 3.331 ( 2.416 2.416 0.000) 3.417 3.510 ( 3.467 3.467 0.000) 4.903 3.715 ( 2.053 2.053 0.000) 2.904 3.728 ( 3.182 3.182 0.000) 4.500 4.490 ( -7.390 -7.390 0.000) 10.451 4.750 ( 1.006 1.006 0.000) 1.423 5.769 ( -10.872 -10.872 0.000) 15.375 6.046 ( -4.296 -4.296 0.000) 6.076 6.565 ( -9.220 -9.220 0.000) 13.039 6.690 ( -3.661 -3.661 0.000) 5.177 6.751 ( -4.427 -4.427 0.000) 6.261 8.286 ( 12.970 12.970 0.000) 18.343 9.940 ( 0.279 0.279 0.000) 0.395 10.049 ( 4.478 4.478 0.000) 6.333 11.116 ( 1.151 1.151 0.000) 1.628 11.324 ( -10.295 -10.295 0.000) 14.559 11.557 ( -3.799 -3.799 0.000) 5.372 12.081 ( 7.767 7.767 0.000) 10.984 12.521 ( -4.220 -4.220 0.000) 5.967 12.709 ( 3.173 3.173 0.000) 4.487 13.586 ( 4.359 4.359 0.000) 6.164 13.630 ( 3.524 3.524 0.000) 4.984 14.204 ( -8.411 -8.411 0.000) 11.895 14.438 ( -8.715 -8.715 0.000) 12.324 14.747 ( 2.257 2.257 0.000) 3.192 15.056 ( -8.267 -8.267 0.000) 11.691 15.107 ( 2.929 2.929 0.000) 4.142 15.185 ( -3.412 -3.412 0.000) 4.825 15.473 ( 0.979 0.979 0.000) 1.384 15.699 ( -2.995 -2.995 0.000) 4.235 15.938 ( -3.429 -3.429 0.000) 4.849 16.075 ( -1.381 -1.381 0.000) 1.953 16.110 ( -1.826 -1.826 0.000) 2.583 16.124 ( 4.617 4.617 0.000) 6.529 16.540 ( -3.372 -3.372 0.000) 4.769 16.730 ( 1.299 1.299 0.000) 1.837 16.860 ( -1.681 -1.681 0.000) 2.377 17.133 ( 10.570 10.570 0.000) 14.948 17.429 ( -0.414 -0.414 0.000) 0.585 17.460 ( -0.762 -0.762 0.000) 1.077 17.793 ( 2.333 2.333 0.000) 3.299======================= Grid point 9 (6/70) =======================q-point: ( 0.29 0.14 0.00)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 1.46e-03 1.46e-03 0.00e+00 0.00e+00 3.09e-04 3.09e-04 3.09e-04 3.09e-04 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 175Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 0.926 ( 21.734 -0.781 0.000) 21.748 0.961 ( 18.854 4.839 0.000) 19.465 1.827 ( 18.893 21.579 0.000) 28.681 2.458 ( -16.552 6.910 0.000) 17.936 2.915 ( 6.765 -7.684 0.000) 10.238 2.962 ( 4.254 -2.270 0.000) 4.822 3.103 ( -1.959 -0.288 0.000) 1.980 3.347 ( -1.296 5.627 0.000) 5.774 3.592 ( 4.685 4.034 0.000) 6.183 3.746 ( 1.597 -0.072 0.000) 1.599 3.901 ( 12.894 -1.481 0.000) 12.979 4.340 ( -6.480 -10.099 0.000) 11.999 4.748 ( -1.027 2.840 0.000) 3.019 5.404 ( -23.863 -4.892 0.000) 24.359 5.930 ( -6.214 -4.541 0.000) 7.697 6.245 ( -18.637 -3.978 0.000) 19.057 6.657 ( -0.715 -8.620 0.000) 8.650 6.672 ( -2.582 -7.357 0.000) 7.797 8.639 ( 19.749 10.817 0.000) 22.517 9.774 ( -12.636 8.754 0.000) 15.372 10.317 ( 16.557 -7.321 0.000) 18.103 11.120 ( -9.227 -12.760 0.000) 15.747 11.154 ( 2.407 0.722 0.000) 2.513 11.436 ( -6.900 -0.400 0.000) 6.912 12.230 ( 5.878 8.591 0.000) 10.409 12.436 ( -3.603 0.097 0.000) 3.604 12.808 ( 7.192 3.907 0.000) 8.185 13.721 ( 7.077 0.141 0.000) 7.079 13.730 ( 5.901 0.208 0.000) 5.905 13.899 ( -17.620 -1.555 0.000) 17.689 14.272 ( -7.631 -7.279 0.000) 10.546 14.781 ( -16.341 -2.629 0.000) 16.551 14.825 ( 5.269 1.184 0.000) 5.401 15.172 ( 0.332 -8.129 0.000) 8.136 15.195 ( 5.010 -3.909 0.000) 6.355 15.438 ( -4.356 2.500 0.000) 5.022 15.605 ( -4.928 -4.711 0.000) 6.817 15.789 ( -9.087 0.410 0.000) 9.097 16.087 ( 1.462 -4.514 0.000) 4.745 16.096 ( 0.516 -2.847 0.000) 2.893 16.232 ( 5.061 4.033 0.000) 6.471 16.450 ( -4.141 0.961 0.000) 4.251 16.825 ( 6.121 -4.441 0.000) 7.563 16.879 ( 2.717 -6.280 0.000) 6.843 17.331 ( 6.367 12.018 0.000) 13.601 17.434 ( 2.546 1.014 0.000) 2.740 17.445 ( -1.067 -1.043 0.000) 1.492 17.772 ( -3.280 10.312 0.000) 10.822======================= Grid point 10 (7/70) =======================q-point: ( 0.43 0.14 0.00)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 1.46e-03 1.46e-03 0.00e+00 0.00e+00 3.09e-04 3.09e-04 3.09e-04 3.09e-04 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 175Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 1.320 ( 12.937 -2.724 0.000) 13.221 1.321 ( 13.502 -6.108 0.000) 14.819 1.987 ( 0.106 18.608 0.000) 18.608 2.117 ( -14.181 13.302 0.000) 19.443 3.028 ( 3.297 -5.612 0.000) 6.509 3.042 ( 1.541 -2.749 0.000) 3.151 3.179 ( 7.496 2.902 0.000) 8.039 3.291 ( -3.686 6.114 0.000) 7.139 3.716 ( 6.398 2.953 0.000) 7.047 3.774 ( 0.492 0.027 0.000) 0.493 4.206 ( 13.436 -7.521 0.000) 15.398 4.280 ( 1.979 -11.878 0.000) 12.042 4.691 ( -3.737 4.174 0.000) 5.602 4.868 ( -23.468 1.125 0.000) 23.495 5.828 ( -2.202 -3.864 0.000) 4.448 5.909 ( -11.081 -3.288 0.000) 11.558 6.644 ( -0.389 -8.955 0.000) 8.964 6.646 ( -0.398 -9.230 0.000) 9.238 9.061 ( 20.210 9.378 0.000) 22.280 9.456 ( -17.535 8.811 0.000) 19.624 10.657 ( 15.164 -11.127 0.000) 18.809 10.923 ( -10.585 -13.775 0.000) 17.372 11.213 ( 3.338 0.792 0.000) 3.431 11.302 ( -5.499 1.341 0.000) 5.660 12.320 ( 3.082 8.904 0.000) 9.422 12.374 ( -2.527 5.835 0.000) 6.359 13.039 ( 15.438 2.179 0.000) 15.591 13.432 ( -21.400 -0.354 0.000) 21.403 13.866 ( 6.783 -3.384 0.000) 7.580 13.940 ( 4.656 -5.124 0.000) 6.924 14.165 ( 2.027 0.084 0.000) 2.029 14.422 ( -17.220 -0.539 0.000) 17.228 14.966 ( 8.072 -0.036 0.000) 8.072 15.129 ( -6.016 -4.039 0.000) 7.246 15.293 ( 3.982 -8.472 0.000) 9.361 15.349 ( -2.412 -4.985 0.000) 5.538 15.542 ( -0.500 -0.805 0.000) 0.948 15.612 ( -6.966 1.347 0.000) 7.095 16.112 ( 0.721 -4.540 0.000) 4.597 16.113 ( 0.602 -3.930 0.000) 3.975 16.319 ( 3.343 3.110 0.000) 4.566 16.380 ( -2.822 2.139 0.000) 3.541 16.932 ( 3.178 -7.388 0.000) 8.043 16.939 ( 2.145 -7.774 0.000) 8.065 17.372 ( 0.813 4.916 0.000) 4.983 17.408 ( -2.292 1.220 0.000) 2.597 17.560 ( 6.835 10.586 0.000) 12.601 17.683 ( -5.101 12.771 0.000) 13.752======================= Grid point 16 (8/70) =======================q-point: ( 0.29 0.29 0.00)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 1.46e-03 1.46e-03 0.00e+00 0.00e+00 3.09e-04 3.09e-04 3.09e-04 3.09e-04 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 112Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 1.062 ( 12.258 12.258 0.000) 17.336 1.130 ( 10.854 10.854 0.000) 15.350 2.240 ( 14.195 14.195 0.000) 20.075 2.548 ( -3.419 -3.419 0.000) 4.835 2.811 ( 2.479 2.479 0.000) 3.505 2.943 ( 1.766 1.766 0.000) 2.498 3.111 ( 2.221 2.221 0.000) 3.141 3.443 ( 2.128 2.128 0.000) 3.010 3.698 ( 6.116 6.116 0.000) 8.649 3.737 ( -0.553 -0.553 0.000) 0.783 3.923 ( 4.983 4.983 0.000) 7.047 4.127 ( -9.465 -9.465 0.000) 13.386 4.774 ( -0.350 -0.350 0.000) 0.496 5.210 ( -14.527 -14.527 0.000) 20.544 5.799 ( -7.071 -7.071 0.000) 10.000 6.062 ( -13.781 -13.781 0.000) 19.489 6.493 ( -5.267 -5.267 0.000) 7.448 6.517 ( -6.120 -6.120 0.000) 8.655 8.942 ( 17.428 17.428 0.000) 24.647 9.942 ( -0.251 -0.251 0.000) 0.355 10.170 ( 0.268 0.268 0.000) 0.379 10.858 ( -12.034 -12.034 0.000) 17.019 11.178 ( 1.639 1.639 0.000) 2.318 11.381 ( -4.048 -4.048 0.000) 5.724 12.419 ( 8.370 8.370 0.000) 11.837 12.468 ( 3.061 3.061 0.000) 4.329 12.912 ( 6.291 6.291 0.000) 8.896 13.734 ( 0.108 0.108 0.000) 0.153 13.742 ( 0.953 0.953 0.000) 1.348 13.758 ( -12.066 -12.066 0.000) 17.064 14.152 ( -2.103 -2.103 0.000) 2.974 14.653 ( -10.248 -10.248 0.000) 14.493 14.876 ( 3.930 3.930 0.000) 5.557 15.048 ( -2.835 -2.835 0.000) 4.009 15.130 ( -1.981 -1.981 0.000) 2.801 15.458 ( -7.701 -7.701 0.000) 10.891 15.460 ( -1.392 -1.392 0.000) 1.969 15.732 ( -6.239 -6.239 0.000) 8.824 16.020 ( -0.962 -0.962 0.000) 1.361 16.050 ( -1.235 -1.235 0.000) 1.747 16.316 ( 3.485 3.485 0.000) 4.929 16.440 ( -1.673 -1.673 0.000) 2.366 16.813 ( 2.434 2.434 0.000) 3.442 16.821 ( 0.519 0.519 0.000) 0.734 17.419 ( 0.028 0.028 0.000) 0.039 17.437 ( -0.256 -0.256 0.000) 0.362 17.606 ( 11.350 11.350 0.000) 16.051 17.910 ( 3.035 3.035 0.000) 4.292======================= Grid point 17 (9/70) =======================q-point: ( 0.43 0.29 0.00)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 1.46e-03 1.46e-03 0.00e+00 0.00e+00 3.09e-04 3.09e-04 3.09e-04 3.09e-04 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 175Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 1.315 ( 9.064 4.887 0.000) 10.297 1.340 ( 6.740 4.656 0.000) 8.192 2.342 ( -0.755 13.330 0.000) 13.352 2.390 ( -6.908 10.402 0.000) 12.487 2.945 ( 6.322 -0.663 0.000) 6.356 3.005 ( 0.951 0.768 0.000) 1.222 3.240 ( 9.269 2.686 0.000) 9.651 3.401 ( -5.557 3.895 0.000) 6.786 3.759 ( 2.756 -2.877 0.000) 3.984 3.809 ( 0.995 5.161 0.000) 5.256 4.026 ( 3.084 -10.961 0.000) 11.387 4.067 ( 5.186 -3.150 0.000) 6.068 4.737 ( -2.126 0.025 0.000) 2.126 4.853 ( -15.646 -3.454 0.000) 16.023 5.695 ( -1.656 -8.598 0.000) 8.756 5.779 ( -10.289 -9.464 0.000) 13.980 6.434 ( -1.121 -9.137 0.000) 9.205 6.439 ( -1.696 -9.011 0.000) 9.170 9.324 ( 18.728 15.182 0.000) 24.109 9.698 ( -16.751 13.485 0.000) 21.504 10.373 ( 12.575 -15.213 0.000) 19.737 10.620 ( -11.309 -14.777 0.000) 18.607 11.223 ( 2.753 0.312 0.000) 2.771 11.294 ( -4.004 -1.520 0.000) 4.282 12.540 ( 2.772 9.750 0.000) 10.136 12.542 ( 3.014 11.450 0.000) 11.840 13.093 ( 11.934 2.766 0.000) 12.251 13.410 ( -17.668 -2.250 0.000) 17.811 13.765 ( 1.017 -6.042 0.000) 6.127 13.768 ( 0.994 -10.376 0.000) 10.423 14.195 ( 6.188 2.680 0.000) 6.743 14.399 ( -12.521 -1.904 0.000) 12.665 14.982 ( 5.279 1.914 0.000) 5.615 15.031 ( -0.112 -4.712 0.000) 4.714 15.120 ( 1.707 -7.427 0.000) 7.621 15.249 ( -9.723 -3.924 0.000) 10.485 15.482 ( 2.653 -4.884 0.000) 5.558 15.582 ( -6.827 -4.492 0.000) 8.172 16.026 ( 0.739 -2.840 0.000) 2.934 16.037 ( -0.381 -2.666 0.000) 2.693 16.369 ( 1.861 1.399 0.000) 2.328 16.403 ( -1.626 -0.009 0.000) 1.626 16.859 ( 1.932 -0.115 0.000) 1.936 16.866 ( 1.540 0.358 0.000) 1.581 17.418 ( 0.153 0.984 0.000) 0.996 17.427 ( -0.616 0.664 0.000) 0.906 17.805 ( 7.483 10.858 0.000) 13.187 17.911 ( -2.684 8.291 0.000) 8.714======================= Grid point 24 (10/70) =======================q-point: ( 0.43 0.43 0.00)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 1.46e-03 1.46e-03 0.00e+00 0.00e+00 3.09e-04 3.09e-04 3.09e-04 3.09e-04 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 112Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 1.444 ( 5.091 5.091 0.000) 7.200 1.455 ( 4.139 4.139 0.000) 5.854 2.474 ( 0.836 0.836 0.000) 1.182 2.479 ( -0.082 -0.082 0.000) 0.116 3.046 ( 8.035 8.035 0.000) 11.363 3.104 ( 5.215 5.215 0.000) 7.375 3.286 ( 2.980 2.980 0.000) 4.215 3.408 ( -4.639 -4.639 0.000) 6.561 3.674 ( -1.725 -1.725 0.000) 2.440 3.747 ( -7.725 -7.725 0.000) 10.924 4.033 ( 8.044 8.044 0.000) 11.376 4.099 ( 2.792 2.792 0.000) 3.948 4.694 ( -3.097 -3.097 0.000) 4.379 4.724 ( -6.869 -6.869 0.000) 9.714 5.540 ( -4.095 -4.095 0.000) 5.792 5.576 ( -7.431 -7.431 0.000) 10.510 6.312 ( -2.692 -2.692 0.000) 3.806 6.314 ( -2.898 -2.898 0.000) 4.098 9.658 ( 16.364 16.364 0.000) 23.143 9.928 ( -0.260 -0.260 0.000) 0.368 10.105 ( -1.866 -1.866 0.000) 2.638 10.323 ( -13.764 -13.764 0.000) 19.465 11.233 ( 0.798 0.798 0.000) 1.129 11.259 ( -1.598 -1.598 0.000) 2.259 12.740 ( 7.405 7.405 0.000) 10.472 12.747 ( 6.646 6.646 0.000) 9.399 13.154 ( 3.996 3.996 0.000) 5.651 13.301 ( -8.542 -8.542 0.000) 12.080 13.604 ( -3.040 -3.040 0.000) 4.299 13.639 ( -5.139 -5.139 0.000) 7.268 14.264 ( 3.752 3.752 0.000) 5.306 14.341 ( -3.477 -3.477 0.000) 4.917 14.965 ( -1.067 -1.067 0.000) 1.510 14.992 ( -3.257 -3.257 0.000) 4.605 15.065 ( 4.607 4.607 0.000) 6.515 15.174 ( -4.483 -4.483 0.000) 6.340 15.397 ( -1.082 -1.082 0.000) 1.531 15.459 ( -5.903 -5.903 0.000) 8.348 15.999 ( -0.163 -0.163 0.000) 0.231 16.005 ( -0.716 -0.716 0.000) 1.012 16.384 ( 0.373 0.373 0.000) 0.528 16.393 ( -0.574 -0.574 0.000) 0.811 16.887 ( 1.566 1.566 0.000) 2.214 16.893 ( 1.068 1.068 0.000) 1.510 17.431 ( 0.372 0.372 0.000) 0.527 17.435 ( 0.045 0.045 0.000) 0.064 17.975 ( 5.180 5.180 0.000) 7.325 18.013 ( 1.511 1.511 0.000) 2.137======================= Grid point 49 (11/70) =======================q-point: ( 0.00 0.00 0.08)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 1.46e-03 1.46e-03 0.00e+00 0.00e+00 3.09e-04 3.09e-04 3.09e-04 3.09e-04 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 60Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 0.474 ( 0.000 0.000 23.979) 23.979 0.474 ( 0.000 -0.000 23.979) 23.979 0.720 ( -0.000 -0.000 35.851) 35.851 2.794 ( -0.000 -0.000 -4.456) 4.456 2.794 ( 0.000 0.000 -4.456) 4.456 2.971 ( 0.000 -0.000 3.035) 3.035 2.971 ( 0.000 0.000 3.035) 3.035 3.259 ( 0.000 0.000 -1.976) 1.976 3.389 ( 0.000 0.000 -2.164) 2.164 3.627 ( -0.000 -0.000 0.972) 0.972 4.559 ( 0.000 0.000 0.804) 0.804 4.646 ( 0.000 -0.000 -1.534) 1.534 4.646 ( 0.000 0.000 -1.534) 1.534 5.868 ( -0.000 -0.000 -13.089) 13.089 6.129 ( 0.000 0.000 -0.731) 0.731 6.765 ( 0.000 -0.000 0.078) 0.078 6.765 ( 0.000 0.000 0.078) 0.078 6.906 ( 0.000 0.000 2.418) 2.418 8.210 ( 0.000 0.000 20.959) 20.959 9.882 ( -0.000 0.000 -4.827) 4.827 9.882 ( 0.000 0.000 -4.827) 4.827 11.148 ( -0.000 -0.000 -12.903) 12.903 11.640 ( 0.000 0.000 -0.159) 0.159 11.640 ( -0.000 0.000 -0.159) 0.159 11.824 ( 0.000 0.000 -0.039) 0.039 12.645 ( 0.000 0.000 -0.110) 0.110 12.645 ( 0.000 -0.000 -0.110) 0.110 13.526 ( 0.000 0.000 -0.869) 0.869 13.615 ( -0.000 -0.000 12.596) 12.596 14.385 ( 0.000 -0.000 -0.385) 0.385 14.385 ( 0.000 0.000 -0.385) 0.385 14.586 ( 0.000 0.000 -10.763) 10.763 14.994 ( 0.000 0.000 1.378) 1.378 15.268 ( 0.000 -0.000 -0.411) 0.411 15.268 ( 0.000 0.000 -0.411) 0.411 15.465 ( -0.000 -0.000 5.068) 5.068 15.992 ( 0.000 0.000 -2.003) 2.003 16.008 ( 0.000 0.000 1.314) 1.314 16.037 ( 0.000 0.000 0.593) 0.593 16.037 ( -0.000 0.000 0.593) 0.593 16.707 ( 0.000 0.000 0.225) 0.225 16.707 ( -0.000 -0.000 0.225) 0.225 16.824 ( 0.000 0.000 1.416) 1.416 16.910 ( 0.000 0.000 0.648) 0.648 16.910 ( -0.000 0.000 0.648) 0.648 17.324 ( -0.000 -0.000 -4.711) 4.711 17.425 ( 0.000 0.000 -1.570) 1.570 17.472 ( 0.000 0.000 -0.910) 0.910======================= Grid point 50 (12/70) =======================q-point: ( 0.14 0.00 0.08)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 1.46e-03 1.46e-03 0.00e+00 0.00e+00 3.09e-04 3.09e-04 3.09e-04 3.09e-04 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 168Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 0.428 ( 13.253 0.000 9.495) 16.303 0.688 ( 17.295 0.000 15.934) 23.517 1.179 ( 27.580 0.000 23.754) 36.399 2.676 ( -10.939 0.000 -3.142) 11.381 2.866 ( 5.387 0.000 -3.093) 6.211 2.978 ( 0.950 0.000 2.695) 2.858 3.045 ( 3.000 0.000 -5.300) 6.090 3.270 ( 0.349 0.000 -2.319) 2.345 3.403 ( 2.162 0.000 -1.569) 2.671 3.692 ( 6.781 0.000 0.632) 6.810 4.161 ( -17.222 0.000 20.602) 26.852 4.617 ( -5.957 0.000 -2.128) 6.326 4.659 ( 1.109 0.000 -1.425) 1.806 5.764 ( -10.789 0.000 -10.503) 15.057 6.084 ( -4.177 0.000 -0.761) 4.246 6.628 ( -12.749 0.000 0.123) 12.750 6.762 ( -0.362 0.000 -0.273) 0.453 6.844 ( -3.994 0.000 3.193) 5.114 8.326 ( 10.785 0.000 17.428) 20.495 9.828 ( -5.838 0.000 -4.384) 7.301 10.016 ( 12.342 0.000 -4.704) 13.208 11.058 ( -1.880 0.000 -7.145) 7.389 11.497 ( -8.555 0.000 0.839) 8.596 11.568 ( -6.722 0.000 -0.306) 6.729 11.980 ( 9.176 0.000 0.169) 9.178 12.581 ( -5.580 0.000 0.078) 5.581 12.665 ( 2.246 0.000 -0.100) 2.248 13.583 ( 5.105 0.000 -0.952) 5.192 13.634 ( 3.411 0.000 9.632) 10.219 14.254 ( -12.317 0.000 -0.368) 12.322 14.463 ( -1.256 0.000 -6.160) 6.287 14.608 ( 1.576 0.000 -10.809) 10.923 15.029 ( 3.255 0.000 -1.796) 3.718 15.164 ( -6.972 0.000 3.663) 7.876 15.274 ( 0.780 0.000 -0.245) 0.818 15.472 ( -0.696 0.000 3.418) 3.488 15.931 ( -5.269 0.000 7.229) 8.946 15.953 ( -6.296 0.000 0.741) 6.340 16.069 ( 1.735 0.000 -2.023) 2.665 16.076 ( 4.638 0.000 1.226) 4.798 16.306 ( -18.136 0.000 12.252) 21.887 16.573 ( -7.302 0.000 1.330) 7.423 16.779 ( 5.641 0.000 1.035) 5.735 16.925 ( 2.541 0.000 -0.010) 2.541 16.987 ( 8.692 0.000 0.706) 8.721 17.419 ( -0.443 0.000 -1.462) 1.527 17.481 ( 0.754 0.000 -0.937) 1.203 17.580 ( 2.729 0.000 -9.147) 9.545======================= Grid point 51 (13/70) =======================q-point: ( 0.29 0.00 0.08)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 1.46e-03 1.46e-03 0.00e+00 0.00e+00 3.09e-04 3.09e-04 3.09e-04 3.09e-04 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 168Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 0.863 ( 24.141 0.000 -2.296) 24.250 1.095 ( 20.909 0.000 8.885) 22.718 1.659 ( 14.983 0.000 10.187) 18.118 2.371 ( -17.709 0.000 -0.582) 17.718 2.997 ( 7.100 0.000 -0.792) 7.144 3.015 ( 2.560 0.000 1.609) 3.023 3.076 ( 2.374 0.000 -1.785) 2.970 3.248 ( -2.653 0.000 -2.298) 3.510 3.490 ( 6.030 0.000 -1.890) 6.319 3.925 ( 15.425 0.000 0.130) 15.426 3.948 ( -5.624 0.000 13.890) 14.986 4.478 ( -5.699 0.000 -0.022) 5.699 4.677 ( -0.190 0.000 -1.264) 1.278 5.400 ( -23.842 0.000 -4.980) 24.357 5.968 ( -6.420 0.000 -0.783) 6.467 6.281 ( -19.039 0.000 0.207) 19.040 6.753 ( -0.394 0.000 -0.362) 0.535 6.780 ( -1.925 0.000 2.060) 2.819 8.624 ( 16.913 0.000 10.034) 19.665 9.639 ( -12.042 0.000 -3.638) 12.579 10.353 ( 18.921 0.000 -4.252) 19.393 11.090 ( 3.810 0.000 -5.475) 6.670 11.349 ( -5.542 0.000 1.623) 5.775 11.375 ( -11.464 0.000 -0.889) 11.499 12.138 ( 5.811 0.000 1.019) 5.900 12.446 ( -6.777 0.000 0.482) 6.794 12.763 ( 7.847 0.000 -0.015) 7.847 13.719 ( 7.723 0.000 -0.960) 7.782 13.766 ( 9.196 0.000 4.587) 10.276 13.900 ( -20.949 0.000 -0.294) 20.951 14.337 ( -8.979 0.000 -2.077) 9.216 14.593 ( -5.061 0.000 -12.412) 13.404 14.951 ( -4.835 0.000 4.416) 6.549 15.199 ( 5.044 0.000 -1.640) 5.304 15.313 ( 3.240 0.000 0.150) 3.243 15.417 ( -3.686 0.000 3.703) 5.225 15.760 ( -9.521 0.000 8.403) 12.698 15.781 ( -9.548 0.000 0.804) 9.582 16.107 ( 2.136 0.000 -2.095) 2.992 16.166 ( -0.660 0.000 0.922) 1.133 16.189 ( 5.555 0.000 1.325) 5.711 16.447 ( -4.846 0.000 1.712) 5.139 16.940 ( 9.391 0.000 0.749) 9.421 16.991 ( 3.943 0.000 -0.067) 3.944 17.137 ( 4.607 0.000 -0.395) 4.624 17.417 ( 0.697 0.000 -1.116) 1.316 17.497 ( 0.594 0.000 -0.979) 1.145 17.526 ( -6.093 0.000 -3.662) 7.109======================= Grid point 52 (14/70) =======================q-point: ( 0.43 0.00 0.08)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 1.46e-03 1.46e-03 0.00e+00 0.00e+00 3.09e-04 3.09e-04 3.09e-04 3.09e-04 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 168Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 1.350 ( 21.647 0.000 -2.103) 21.749 1.534 ( 21.255 0.000 4.904) 21.814 1.700 ( -10.001 0.000 0.465) 10.012 1.969 ( -20.499 0.000 2.021) 20.598 3.083 ( 3.952 0.000 0.178) 3.956 3.141 ( 4.800 0.000 1.414) 5.003 3.155 ( 3.252 0.000 1.287) 3.498 3.171 ( -4.308 0.000 -1.300) 4.500 3.667 ( 10.824 0.000 -0.443) 10.833 3.849 ( -5.651 0.000 5.554) 7.924 4.293 ( 18.376 0.000 -0.400) 18.381 4.472 ( 7.862 0.000 2.254) 8.179 4.596 ( -9.117 0.000 -0.987) 9.171 4.850 ( -26.102 0.000 0.167) 26.102 5.860 ( -2.488 0.000 -0.551) 2.549 5.939 ( -11.222 0.000 0.032) 11.222 6.749 ( 0.092 0.000 0.236) 0.253 6.756 ( -0.610 0.000 0.891) 1.080 8.991 ( 17.840 0.000 3.157) 18.117 9.345 ( -15.961 0.000 -1.478) 16.029 10.751 ( 18.527 0.000 -3.308) 18.820 11.100 ( -15.043 0.000 -2.004) 15.176 11.180 ( 4.246 0.000 -1.874) 4.641 11.259 ( -3.613 0.000 0.800) 3.700 12.232 ( 3.854 0.000 1.383) 4.095 12.321 ( -5.080 0.000 0.986) 5.175 13.015 ( 16.636 0.000 0.031) 16.636 13.433 ( -22.693 0.000 -0.119) 22.693 13.894 ( 8.865 0.000 -0.714) 8.894 13.987 ( 8.282 0.000 0.065) 8.282 14.159 ( -4.180 0.000 -1.336) 4.388 14.364 ( -14.686 0.000 -6.198) 15.940 14.983 ( 6.560 0.000 1.251) 6.678 15.154 ( -8.328 0.000 -1.254) 8.422 15.415 ( 6.631 0.000 0.548) 6.654 15.444 ( 6.028 0.000 3.133) 6.794 15.582 ( -9.193 0.000 0.780) 9.226 15.586 ( -7.345 0.000 3.951) 8.340 16.149 ( 1.586 0.000 -1.303) 2.052 16.166 ( -0.111 0.000 -0.563) 0.574 16.290 ( 4.054 0.000 1.504) 4.324 16.364 ( -3.452 0.000 1.698) 3.847 17.082 ( 4.485 0.000 -0.437) 4.506 17.150 ( 10.541 0.000 0.239) 10.543 17.158 ( -2.143 0.000 -0.751) 2.271 17.361 ( -9.428 0.000 -1.072) 9.488 17.456 ( 2.530 0.000 -0.899) 2.685 17.495 ( -0.965 0.000 -0.966) 1.365======================= Grid point 57 (15/70) =======================q-point: ( 0.14 0.14 0.08)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 1.46e-03 1.46e-03 0.00e+00 0.00e+00 3.09e-04 3.09e-04 3.09e-04 3.09e-04 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 168Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 0.612 ( 13.102 13.102 4.384) 19.041 0.702 ( 9.590 9.590 15.918) 20.912 1.480 ( 21.826 21.826 15.910) 34.725 2.725 ( -3.125 -3.125 -0.519) 4.450 2.774 ( -0.635 -0.635 -3.110) 3.237 2.962 ( -0.276 -0.276 3.264) 3.287 3.080 ( 0.619 0.619 -5.587) 5.656 3.302 ( 2.065 2.065 -2.789) 4.038 3.429 ( 2.972 2.972 -2.380) 4.830 3.728 ( 4.169 4.169 0.425) 5.912 4.046 ( -7.784 -7.784 18.896) 21.869 4.483 ( -7.000 -7.000 -0.666) 9.921 4.727 ( 1.465 1.465 -2.224) 3.040 5.676 ( -9.243 -9.243 -8.941) 15.838 6.041 ( -4.140 -4.140 -0.565) 5.882 6.568 ( -9.053 -9.053 0.244) 12.805 6.683 ( -3.849 -3.849 -0.464) 5.463 6.784 ( -4.653 -4.653 3.164) 7.301 8.439 ( 10.530 10.530 14.970) 21.116 9.901 ( 0.484 0.484 -4.054) 4.112 10.001 ( 4.510 4.510 -4.624) 7.878 11.052 ( 0.537 0.537 -7.099) 7.139 11.326 ( -10.262 -10.262 0.134) 14.513 11.581 ( -3.153 -3.153 1.868) 4.834 12.076 ( 7.573 7.573 -0.570) 10.725 12.527 ( -3.916 -3.916 0.579) 5.569 12.705 ( 3.050 3.050 -0.387) 4.330 13.621 ( 3.501 3.501 -0.993) 5.050 13.661 ( 2.914 2.914 7.768) 8.793 14.198 ( -8.398 -8.398 -0.735) 11.900 14.385 ( -5.946 -5.946 -3.764) 9.213 14.611 ( 0.529 0.529 -11.747) 11.770 15.047 ( 1.083 1.083 -3.453) 3.778 15.124 ( -5.515 -5.515 4.843) 9.181 15.216 ( -1.170 -1.170 2.328) 2.856 15.490 ( 0.291 0.291 1.850) 1.895 15.860 ( -6.116 -6.116 9.678) 12.980 15.945 ( -3.494 -3.494 0.622) 4.980 16.044 ( -0.291 -0.291 -2.234) 2.272 16.136 ( 4.666 4.666 1.226) 6.712 16.174 ( -7.620 -7.620 5.822) 12.248 16.563 ( -3.300 -3.300 2.257) 5.183 16.735 ( 1.379 1.379 0.476) 2.007 16.871 ( -1.466 -1.466 1.164) 2.378 17.128 ( 10.015 10.015 -0.457) 14.171 17.416 ( -0.315 -0.315 -1.363) 1.434 17.452 ( -0.512 -0.512 -0.838) 1.108 17.707 ( 4.462 4.462 -7.688) 9.946======================= Grid point 58 (16/70) =======================q-point: ( 0.29 0.14 0.08)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 1.46e-03 1.46e-03 0.00e+00 0.00e+00 3.09e-04 3.09e-04 3.09e-04 3.09e-04 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 294Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 0.934 ( 18.654 7.278 1.255) 20.063 1.053 ( 19.335 -0.171 9.498) 21.543 1.878 ( 12.677 16.813 4.536) 21.539 2.472 ( -15.385 8.799 1.076) 17.756 2.913 ( 7.773 -6.895 0.183) 10.392 2.994 ( 4.206 -1.567 2.768) 5.273 3.079 ( 0.942 0.007 -1.619) 1.873 3.314 ( -1.223 5.058 -3.086) 6.050 3.523 ( 5.915 3.262 -3.064) 7.417 3.899 ( 11.485 -2.171 0.594) 11.703 3.923 ( -2.965 -1.584 11.614) 12.091 4.344 ( -5.654 -9.704 0.466) 11.240 4.734 ( -0.680 2.873 -1.337) 3.241 5.353 ( -21.665 -4.987 -5.068) 22.802 5.927 ( -6.100 -4.111 -0.299) 7.362 6.250 ( -18.554 -3.586 0.470) 18.903 6.650 ( -0.623 -8.860 -0.459) 8.894 6.698 ( -3.068 -6.982 2.423) 8.002 8.731 ( 16.639 9.974 9.175) 21.460 9.739 ( -12.067 9.109 -3.337) 15.483 10.275 ( 16.933 -7.262 -4.116) 18.879 11.099 ( 3.780 0.993 -5.214) 6.516 11.121 ( -9.568 -12.840 -0.124) 16.014 11.463 ( -7.125 0.484 2.181) 7.467 12.227 ( 6.178 7.657 -0.305) 9.844 12.447 ( -3.513 0.616 1.037) 3.715 12.804 ( 7.323 3.646 -0.352) 8.188 13.721 ( 5.946 0.216 -0.964) 6.028 13.758 ( 4.411 -0.599 3.697) 5.787 13.897 ( -16.801 -1.481 -0.238) 16.868 14.254 ( -6.832 -7.020 -1.681) 9.939 14.582 ( -5.557 -1.173 -12.458) 13.691 14.955 ( -4.416 0.542 4.585) 6.389 15.116 ( 2.228 -6.652 -1.494) 7.172 15.247 ( 3.207 -4.427 3.041) 6.256 15.454 ( -3.790 1.712 1.337) 4.368 15.690 ( -8.664 -6.286 7.159) 12.878 15.797 ( -9.109 0.174 0.717) 9.139 16.066 ( 1.749 -3.090 -1.688) 3.931 16.103 ( -0.227 -4.389 0.296) 4.404 16.245 ( 5.143 4.161 1.345) 6.750 16.470 ( -4.229 1.256 2.070) 4.873 16.833 ( 6.128 -4.578 0.762) 7.687 16.891 ( 2.619 -5.646 1.180) 6.335 17.315 ( 6.180 11.288 -1.519) 12.958 17.419 ( 1.318 0.247 -1.307) 1.872 17.447 ( 0.259 0.238 -0.145) 0.380 17.723 ( -1.975 9.810 -4.764) 11.083======================= Grid point 59 (17/70) =======================q-point: ( 0.43 0.14 0.08)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 1.46e-03 1.46e-03 0.00e+00 0.00e+00 3.09e-04 3.09e-04 3.09e-04 3.09e-04 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 294Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 1.311 ( 15.155 -0.970 0.998) 15.218 1.395 ( 9.853 -4.888 5.549) 12.319 1.967 ( 0.591 16.996 -1.211) 17.049 2.141 ( -15.064 13.796 1.866) 20.512 3.036 ( 3.997 -4.017 1.325) 5.819 3.070 ( 0.958 -3.204 2.019) 3.906 3.182 ( 6.697 2.287 0.404) 7.088 3.268 ( -2.701 5.244 -2.238) 6.309 3.686 ( 9.494 2.063 -1.280) 9.800 3.842 ( -4.776 -0.358 4.787) 6.772 4.202 ( 13.681 -7.734 -0.214) 15.717 4.307 ( 2.384 -11.180 2.344) 11.669 4.682 ( -3.389 3.909 -0.856) 5.244 4.858 ( -21.922 0.063 -1.039) 21.947 5.829 ( -1.983 -3.316 0.070) 3.864 5.914 ( -11.197 -2.793 0.487) 11.550 6.645 ( 0.165 -9.246 0.227) 9.251 6.658 ( -1.091 -8.701 1.172) 8.847 9.093 ( 17.633 9.465 3.257) 20.276 9.444 ( -15.936 9.211 -1.084) 18.438 10.626 ( 15.880 -10.894 -3.028) 19.494 10.910 ( -11.460 -13.527 -1.409) 17.785 11.195 ( 5.232 0.961 -1.715) 5.589 11.316 ( -6.597 1.671 1.101) 6.894 12.324 ( 3.414 8.137 0.440) 8.835 12.384 ( -2.712 5.932 0.971) 6.595 13.038 ( 15.530 2.072 -0.078) 15.668 13.432 ( -21.388 -0.298 -0.049) 21.390 13.858 ( 6.929 -3.407 -0.738) 7.757 13.939 ( 3.669 -5.249 -0.098) 6.405 14.148 ( 0.953 -0.213 -1.668) 1.933 14.358 ( -13.789 -0.597 -6.274) 15.161 14.982 ( 5.593 0.070 1.281) 5.738 15.108 ( -4.333 -4.071 -1.173) 6.060 15.324 ( 3.466 -8.105 2.686) 9.215 15.374 ( -2.328 -4.434 2.065) 5.417 15.568 ( -2.191 -1.885 2.615) 3.898 15.622 ( -6.726 1.256 0.890) 6.900 16.099 ( 1.159 -3.956 -1.114) 4.270 16.109 ( 0.164 -4.358 -0.549) 4.395 16.335 ( 3.484 3.289 1.594) 5.050 16.398 ( -2.945 2.350 1.877) 4.209 16.938 ( 3.142 -7.219 0.574) 7.894 16.948 ( 1.962 -7.207 0.918) 7.525 17.364 ( 1.176 5.264 -0.815) 5.455 17.403 ( -2.166 1.460 -0.549) 2.669 17.542 ( 6.191 9.603 -1.709) 11.553 17.653 ( -4.430 11.825 -2.939) 12.965======================= Grid point 65 (18/70) =======================q-point: ( 0.29 0.29 0.08)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 1.46e-03 1.46e-03 0.00e+00 0.00e+00 3.09e-04 3.09e-04 3.09e-04 3.09e-04 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 168Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 1.159 ( 11.725 11.725 2.935) 16.839 1.160 ( 11.239 11.239 9.419) 18.475 2.196 ( 10.576 10.576 -3.020) 15.259 2.621 ( -2.125 -2.125 5.699) 6.443 2.804 ( 2.988 2.988 -0.814) 4.303 2.980 ( 1.762 1.762 3.502) 4.298 3.101 ( 2.878 2.878 -0.550) 4.107 3.401 ( 1.892 1.892 -3.752) 4.608 3.619 ( 5.668 5.668 -3.767) 8.857 3.849 ( -1.269 -1.269 5.180) 5.482 3.943 ( 4.176 4.176 3.429) 6.829 4.141 ( -8.903 -8.903 1.204) 12.648 4.762 ( -0.385 -0.385 -1.228) 1.344 5.160 ( -14.149 -14.149 -4.871) 20.594 5.806 ( -6.605 -6.605 0.693) 9.367 6.080 ( -13.286 -13.286 1.617) 18.859 6.481 ( -5.182 -5.182 -0.718) 7.363 6.548 ( -6.261 -6.261 2.595) 9.227 9.008 ( 15.868 15.868 6.592) 23.389 9.926 ( 0.819 0.819 -1.402) 1.819 10.125 ( 0.433 0.433 -4.403) 4.445 10.858 ( -12.170 -12.170 -0.029) 17.211 11.137 ( 2.714 2.714 -3.860) 5.444 11.414 ( -4.367 -4.367 2.769) 6.769 12.399 ( 7.743 7.743 -1.554) 11.061 12.492 ( 3.661 3.661 1.882) 5.508 12.905 ( 6.266 6.266 -0.708) 8.889 13.731 ( 0.249 0.249 -0.954) 1.017 13.753 ( -1.030 -1.030 1.836) 2.344 13.757 ( -11.214 -11.214 -0.281) 15.862 14.138 ( -2.092 -2.092 -1.306) 3.234 14.519 ( -5.930 -5.930 -10.691) 13.588 14.974 ( 0.195 0.195 6.982) 6.987 14.996 ( -2.029 -2.029 -3.908) 4.848 15.172 ( -2.577 -2.577 3.216) 4.860 15.463 ( -1.439 -1.439 0.403) 2.074 15.512 ( -9.316 -9.316 4.726) 13.997 15.737 ( -6.275 -6.275 0.399) 8.884 16.015 ( -0.815 -0.815 -0.548) 1.276 16.044 ( -1.160 -1.160 -0.631) 1.758 16.333 ( 3.715 3.715 1.732) 5.532 16.465 ( -1.605 -1.605 2.530) 3.398 16.813 ( 1.967 1.967 0.439) 2.817 16.843 ( 0.857 0.857 1.764) 2.140 17.412 ( 0.243 0.243 -0.703) 0.782 17.431 ( 0.215 0.215 -0.640) 0.708 17.585 ( 10.507 10.507 -2.065) 15.001 17.860 ( 3.312 3.312 -4.916) 6.790======================= Grid point 66 (19/70) =======================q-point: ( 0.43 0.29 0.08)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 1.46e-03 1.46e-03 0.00e+00 0.00e+00 3.09e-04 3.09e-04 3.09e-04 3.09e-04 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 294Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 1.374 ( 8.335 6.691 5.070) 11.829 1.398 ( 6.959 4.653 6.219) 10.428 2.296 ( 2.549 12.779 -2.784) 13.325 2.431 ( -10.362 11.312 2.279) 15.509 2.963 ( 7.084 -1.330 1.581) 7.379 3.034 ( 0.522 1.058 2.682) 2.930 3.223 ( 7.904 1.167 -1.523) 8.134 3.362 ( -5.042 3.244 -3.381) 6.883 3.744 ( 5.819 1.405 -1.147) 6.095 3.847 ( -2.596 1.240 3.016) 4.168 4.028 ( 5.034 -8.320 0.347) 9.730 4.094 ( 3.575 -5.807 2.538) 7.277 4.718 ( -2.712 -0.712 -1.885) 3.379 4.818 ( -14.716 -4.706 -3.415) 15.823 5.711 ( -1.281 -7.712 1.545) 7.969 5.800 ( -10.363 -8.487 2.067) 13.553 6.433 ( -0.248 -9.091 0.244) 9.098 6.457 ( -2.589 -8.895 1.581) 9.398 9.355 ( 17.026 14.996 3.096) 22.899 9.697 ( -15.556 14.260 -0.010) 21.102 10.349 ( 13.503 -14.895 -2.327) 20.239 10.612 ( -11.925 -14.532 -0.763) 18.814 11.210 ( 4.267 0.650 -1.211) 4.483 11.310 ( -5.189 -1.703 1.412) 5.641 12.526 ( 4.291 10.505 -0.689) 11.368 12.558 ( 1.413 10.385 0.951) 10.524 13.089 ( 12.208 2.567 -0.409) 12.482 13.410 ( -17.722 -2.323 -0.074) 17.873 13.758 ( 1.123 -6.142 -0.767) 6.291 13.766 ( 0.430 -10.277 -0.231) 10.289 14.171 ( 5.070 2.259 -2.431) 6.060 14.338 ( -10.025 -1.429 -5.882) 11.710 14.989 ( 2.681 -0.877 -1.105) 3.029 15.019 ( 0.776 -2.010 1.162) 2.448 15.152 ( 1.645 -7.714 2.770) 8.360 15.277 ( -9.679 -4.084 2.486) 10.795 15.491 ( 2.449 -5.398 0.945) 6.003 15.588 ( -6.684 -4.630 0.570) 8.151 16.022 ( 0.756 -2.563 -0.398) 2.702 16.033 ( -0.317 -2.428 -0.429) 2.486 16.391 ( 2.041 1.720 2.184) 3.449 16.428 ( -1.721 0.257 2.475) 3.026 16.865 ( 2.176 -0.101 0.676) 2.281 16.878 ( 1.122 0.051 1.103) 1.575 17.416 ( 0.351 1.207 -0.244) 1.281 17.427 ( -0.541 0.865 -0.107) 1.026 17.771 ( 7.004 10.288 -3.341) 12.887 17.869 ( -2.284 7.964 -4.222) 9.298======================= Grid point 73 (20/70) =======================q-point: ( 0.43 0.43 0.08)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 1.46e-03 1.46e-03 0.00e+00 0.00e+00 3.09e-04 3.09e-04 3.09e-04 3.09e-04 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 168Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 1.520 ( 4.937 4.937 6.222) 9.351 1.521 ( 4.913 4.913 7.336) 10.104 2.449 ( 3.340 3.340 -1.149) 4.861 2.512 ( -2.271 -2.271 1.873) 3.717 3.050 ( 8.232 8.232 -0.506) 11.653 3.145 ( 5.483 5.483 4.073) 8.759 3.221 ( 0.924 0.924 -5.962) 6.104 3.360 ( -4.854 -4.854 -3.131) 7.545 3.701 ( -1.022 -1.022 2.174) 2.611 3.782 ( -7.487 -7.487 2.759) 10.942 4.035 ( 8.387 8.387 0.090) 11.862 4.111 ( 2.691 2.691 1.161) 3.979 4.654 ( -4.340 -4.340 -3.919) 7.283 4.670 ( -7.207 -7.207 -5.336) 11.505 5.573 ( -3.474 -3.474 3.246) 5.889 5.612 ( -7.096 -7.096 3.553) 10.646 6.317 ( -2.194 -2.194 0.698) 3.180 6.330 ( -3.306 -3.306 1.364) 4.871 9.682 ( 15.982 15.982 2.244) 22.714 9.962 ( 0.658 0.658 3.502) 3.623 10.070 ( -1.667 -1.667 -3.515) 4.233 10.317 ( -13.974 -13.974 -0.444) 19.767 11.230 ( 1.336 1.336 -0.351) 1.922 11.267 ( -2.150 -2.150 0.731) 3.127 12.732 ( 7.753 7.753 -0.555) 10.979 12.754 ( 6.255 6.255 0.522) 8.861 13.146 ( 3.970 3.970 -0.838) 5.677 13.297 ( -8.766 -8.766 -0.448) 12.405 13.602 ( -3.128 -3.128 -0.215) 4.429 13.633 ( -4.965 -4.965 -0.572) 7.045 14.231 ( 3.259 3.259 -3.317) 5.679 14.295 ( -2.707 -2.707 -4.522) 5.925 14.946 ( -0.211 -0.211 -1.564) 1.592 14.996 ( -4.295 -4.295 0.178) 6.077 15.093 ( 4.021 4.021 2.604) 6.255 15.197 ( -4.651 -4.651 2.160) 6.923 15.403 ( -0.994 -0.994 0.633) 1.542 15.465 ( -5.807 -5.807 0.571) 8.232 15.999 ( -0.079 -0.079 0.002) 0.112 16.005 ( -0.612 -0.612 -0.021) 0.865 16.411 ( 0.510 0.510 2.681) 2.776 16.421 ( -0.537 -0.537 2.787) 2.889 16.892 ( 1.535 1.535 0.499) 2.227 16.900 ( 0.883 0.883 0.627) 1.397 17.433 ( 0.516 0.516 0.159) 0.747 17.437 ( 0.127 0.127 0.221) 0.285 17.933 ( 4.905 4.905 -4.212) 8.116 17.968 ( 1.535 1.535 -4.520) 5.014======================= Grid point 98 (21/70) =======================q-point: ( 0.00 0.00 0.17)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 1.46e-03 1.46e-03 0.00e+00 0.00e+00 3.09e-04 3.09e-04 3.09e-04 3.09e-04 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 70Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 0.921 ( -0.000 0.000 21.722) 21.722 0.921 ( 0.000 0.000 21.722) 21.722 1.364 ( 0.000 0.000 29.503) 29.503 2.687 ( 0.000 0.000 -6.226) 6.226 2.687 ( 0.000 0.000 -6.226) 6.226 3.033 ( 0.000 0.000 3.122) 3.122 3.033 ( -0.000 0.000 3.122) 3.122 3.205 ( 0.000 0.000 -3.482) 3.482 3.351 ( 0.000 0.000 -0.909) 0.909 3.652 ( -0.000 -0.000 1.533) 1.533 4.579 ( 0.000 0.000 1.166) 1.166 4.606 ( 0.000 0.000 -2.507) 2.507 4.606 ( -0.000 -0.000 -2.507) 2.507 5.570 ( 0.000 0.000 -16.187) 16.187 6.110 ( 0.000 0.000 -1.187) 1.187 6.768 ( 0.000 0.000 0.249) 0.249 6.768 ( -0.000 0.000 0.249) 0.249 6.971 ( 0.000 0.000 4.150) 4.150 8.732 ( 0.000 0.000 31.261) 31.261 9.758 ( -0.000 0.000 -7.500) 7.500 9.758 ( 0.000 -0.000 -7.500) 7.500 10.823 ( 0.000 0.000 -19.431) 19.431 11.628 ( -0.000 -0.000 -1.241) 1.241 11.628 ( 0.000 0.000 -1.241) 1.241 11.822 ( -0.000 -0.000 -0.106) 0.106 12.640 ( -0.000 0.000 -0.478) 0.478 12.640 ( 0.000 -0.000 -0.478) 0.478 13.500 ( 0.000 0.000 -1.835) 1.835 13.931 ( 0.000 0.000 18.844) 18.844 14.310 ( -0.000 -0.000 -17.032) 17.032 14.374 ( 0.000 -0.000 -0.814) 0.814 14.374 ( 0.000 0.000 -0.814) 0.814 15.035 ( 0.000 0.000 2.900) 2.900 15.265 ( 0.000 0.000 0.296) 0.296 15.265 ( 0.000 0.000 0.296) 0.296 15.577 ( -0.000 -0.000 6.014) 6.014 15.937 ( 0.000 0.000 -3.633) 3.633 16.045 ( 0.000 0.000 2.428) 2.428 16.048 ( 0.000 0.000 0.388) 0.388 16.048 ( -0.000 0.000 0.388) 0.388 16.714 ( 0.000 -0.000 0.515) 0.515 16.714 ( -0.000 0.000 0.515) 0.515 16.865 ( 0.000 0.000 2.687) 2.687 16.927 ( 0.000 0.000 1.115) 1.115 16.927 ( 0.000 0.000 1.115) 1.115 17.190 ( 0.000 0.000 -9.054) 9.054 17.381 ( 0.000 0.000 -2.872) 2.872 17.446 ( 0.000 0.000 -1.809) 1.809======================= Grid point 99 (22/70) =======================q-point: ( 0.14 0.00 0.17)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 1.46e-03 1.46e-03 0.00e+00 0.00e+00 3.09e-04 3.09e-04 3.09e-04 3.09e-04 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 172Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 0.773 ( -4.055 0.000 21.676) 22.052 1.037 ( 10.426 0.000 18.602) 21.324 1.621 ( 16.074 0.000 19.990) 25.651 2.597 ( -8.450 0.000 -4.724) 9.681 2.785 ( 8.441 0.000 -4.549) 9.589 3.027 ( -0.206 0.000 1.779) 1.791 3.036 ( 0.330 0.000 2.829) 2.848 3.212 ( 0.116 0.000 -3.432) 3.434 3.383 ( 3.121 0.000 -0.177) 3.126 3.709 ( 6.120 0.000 1.027) 6.205 4.412 ( -11.745 0.000 7.480) 13.925 4.572 ( -4.157 0.000 -2.295) 4.749 4.621 ( 1.267 0.000 -2.431) 2.741 5.513 ( -6.437 0.000 -14.257) 15.643 6.064 ( -4.247 0.000 -1.248) 4.426 6.632 ( -12.652 0.000 0.309) 12.656 6.759 ( -0.751 0.000 0.069) 0.754 6.920 ( -4.151 0.000 4.479) 6.107 8.770 ( 3.779 0.000 26.766) 27.032 9.714 ( -4.817 0.000 -6.555) 8.135 9.895 ( 12.653 0.000 -7.324) 14.620 10.828 ( 2.211 0.000 -15.403) 15.561 11.505 ( -7.371 0.000 -0.089) 7.371 11.552 ( -7.123 0.000 -1.472) 7.274 11.979 ( 9.931 0.000 -0.455) 9.942 12.582 ( -5.034 0.000 -0.017) 5.034 12.661 ( 2.345 0.000 -0.385) 2.377 13.556 ( 5.018 0.000 -1.898) 5.365 13.892 ( -1.946 0.000 15.878) 15.997 14.243 ( -12.241 0.000 -0.745) 12.264 14.287 ( -1.411 0.000 -15.212) 15.277 14.433 ( 1.869 0.000 -3.875) 4.302 15.019 ( -1.447 0.000 0.610) 1.571 15.233 ( -1.889 0.000 3.403) 3.892 15.275 ( 1.108 0.000 0.473) 1.205 15.556 ( -2.146 0.000 4.948) 5.393 15.956 ( 1.621 0.000 -2.514) 2.991 15.968 ( -6.304 0.000 0.671) 6.339 16.054 ( 0.156 0.000 0.137) 0.208 16.111 ( 4.823 0.000 2.274) 5.332 16.484 ( -22.300 0.000 5.293) 22.920 16.609 ( -6.394 0.000 2.214) 6.767 16.806 ( 4.883 0.000 1.646) 5.153 16.930 ( 2.495 0.000 0.550) 2.555 17.004 ( 7.096 0.000 1.043) 7.172 17.379 ( -0.138 0.000 -2.670) 2.673 17.396 ( 6.918 0.000 -9.399) 11.671 17.454 ( 0.707 0.000 -1.837) 1.968======================= Grid point 100 (23/70) =======================q-point: ( 0.29 0.00 0.17)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 1.46e-03 1.46e-03 0.00e+00 0.00e+00 3.09e-04 3.09e-04 3.09e-04 3.09e-04 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 172Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 0.922 ( 16.734 0.000 8.824) 18.918 1.316 ( 15.681 0.000 12.961) 20.344 1.841 ( 2.634 0.000 7.200) 7.666 2.354 ( -14.443 0.000 -1.086) 14.483 2.993 ( 10.619 0.000 -0.297) 10.623 3.051 ( 1.177 0.000 1.743) 2.103 3.069 ( 5.205 0.000 2.189) 5.646 3.193 ( -1.970 0.000 -2.941) 3.540 3.478 ( 6.195 0.000 0.088) 6.196 3.927 ( 14.773 0.000 0.126) 14.774 4.176 ( -10.558 0.000 9.002) 13.875 4.483 ( -2.835 0.000 0.623) 2.903 4.641 ( -0.011 0.000 -2.282) 2.282 5.265 ( -17.515 0.000 -8.485) 19.463 5.948 ( -6.352 0.000 -1.286) 6.481 6.286 ( -19.018 0.000 0.395) 19.022 6.747 ( -0.125 0.000 -0.058) 0.138 6.837 ( -3.302 0.000 3.686) 4.948 8.891 ( 7.819 0.000 16.573) 18.325 9.553 ( -10.230 0.000 -4.482) 11.169 10.243 ( 19.706 0.000 -6.704) 20.815 10.945 ( 8.337 0.000 -9.244) 12.448 11.345 ( -12.476 0.000 -2.303) 12.686 11.371 ( -5.500 0.000 0.535) 5.526 12.160 ( 7.047 0.000 1.007) 7.119 12.461 ( -5.999 0.000 1.074) 6.095 12.761 ( 8.029 0.000 -0.116) 8.030 13.693 ( 7.918 0.000 -1.736) 8.107 13.892 ( -20.758 0.000 -0.537) 20.765 13.894 ( 2.506 0.000 8.276) 8.647 14.234 ( -4.361 0.000 -11.652) 12.441 14.385 ( -6.115 0.000 -5.504) 8.227 14.978 ( -1.682 0.000 -0.372) 1.722 15.232 ( 0.774 0.000 4.107) 4.179 15.322 ( 3.663 0.000 0.850) 3.760 15.492 ( -3.131 0.000 3.932) 5.027 15.799 ( -9.391 0.000 0.917) 9.435 15.899 ( -10.673 0.000 4.810) 11.707 16.059 ( 2.111 0.000 -2.613) 3.359 16.181 ( -4.648 0.000 0.609) 4.688 16.226 ( 5.698 0.000 2.401) 6.184 16.493 ( -4.644 0.000 2.923) 5.487 16.961 ( 9.092 0.000 1.395) 9.198 16.991 ( 3.530 0.000 0.062) 3.531 17.127 ( 3.569 0.000 -0.615) 3.621 17.386 ( 1.239 0.000 -2.045) 2.391 17.434 ( -2.238 0.000 -5.448) 5.890 17.469 ( 0.582 0.000 -1.859) 1.948======================= Grid point 101 (24/70) =======================q-point: ( 0.43 0.00 0.17)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 1.46e-03 1.46e-03 0.00e+00 0.00e+00 3.09e-04 3.09e-04 3.09e-04 3.09e-04 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 172Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 1.338 ( 20.835 0.000 1.646) 20.900 1.662 ( 17.339 0.000 7.827) 19.024 1.712 ( -13.751 0.000 0.798) 13.774 2.022 ( -17.072 0.000 3.237) 17.376 3.086 ( 2.242 0.000 0.079) 2.244 3.140 ( -2.786 0.000 -1.673) 3.250 3.164 ( 5.460 0.000 0.761) 5.513 3.196 ( 3.411 0.000 3.048) 4.575 3.674 ( 13.092 0.000 0.658) 13.108 3.951 ( -12.037 0.000 4.417) 12.821 4.281 ( 17.602 0.000 -0.789) 17.619 4.526 ( 8.436 0.000 2.945) 8.936 4.568 ( -8.492 0.000 -1.812) 8.684 4.844 ( -20.574 0.000 -1.069) 20.602 5.845 ( -1.884 0.000 -0.879) 2.079 5.940 ( -11.826 0.000 0.044) 11.826 6.757 ( 0.963 0.000 0.653) 1.164 6.785 ( -1.816 0.000 2.054) 2.742 9.085 ( 10.593 0.000 6.435) 12.395 9.319 ( -11.700 0.000 -0.624) 11.717 10.663 ( 19.888 0.000 -5.465) 20.625 11.043 ( -16.530 0.000 -3.779) 16.957 11.125 ( 8.104 0.000 -3.844) 8.970 11.264 ( -5.415 0.000 -0.529) 5.441 12.271 ( 4.060 0.000 2.511) 4.773 12.352 ( -4.347 0.000 2.324) 4.929 13.015 ( 16.581 0.000 0.033) 16.581 13.430 ( -22.426 0.000 -0.197) 22.427 13.873 ( 9.124 0.000 -1.483) 9.243 13.986 ( 3.894 0.000 -0.233) 3.901 14.110 ( -4.928 0.000 -4.864) 6.924 14.217 ( -9.206 0.000 -7.076) 11.611 15.005 ( 4.883 0.000 0.887) 4.963 15.155 ( -7.921 0.000 1.523) 8.066 15.431 ( 6.905 0.000 1.132) 6.997 15.514 ( 5.467 0.000 3.736) 6.622 15.601 ( -9.223 0.000 1.150) 9.294 15.671 ( -9.375 0.000 4.242) 10.290 16.112 ( 2.286 0.000 -2.400) 3.315 16.146 ( -1.005 0.000 -1.552) 1.849 16.331 ( 4.314 0.000 2.646) 5.061 16.410 ( -3.619 0.000 2.932) 4.658 17.071 ( 3.934 0.000 -0.648) 3.987 17.138 ( -2.008 0.000 -1.196) 2.338 17.158 ( 9.421 0.000 0.555) 9.437 17.333 ( -7.062 0.000 -1.707) 7.265 17.431 ( 2.516 0.000 -1.689) 3.030 17.468 ( -0.886 0.000 -1.797) 2.004======================= Grid point 106 (25/70) =======================q-point: ( 0.14 0.14 0.17)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 1.46e-03 1.46e-03 0.00e+00 0.00e+00 3.09e-04 3.09e-04 3.09e-04 3.09e-04 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 172Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 0.829 ( 4.407 4.407 16.389) 17.534 1.051 ( 6.144 6.144 18.571) 20.503 1.788 ( 11.860 11.860 13.613) 21.602 2.695 ( 0.523 0.523 -4.956) 5.011 2.709 ( 0.967 0.967 -0.855) 1.613 3.032 ( 0.046 0.046 3.563) 3.564 3.034 ( 0.401 0.401 0.467) 0.735 3.236 ( 1.652 1.652 -3.489) 4.199 3.404 ( 2.322 2.322 -0.398) 3.308 3.739 ( 3.698 3.698 0.681) 5.273 4.317 ( -8.213 -8.213 9.419) 14.954 4.467 ( -6.019 -6.019 -0.969) 8.568 4.676 ( 2.197 2.197 -2.739) 4.143 5.456 ( -6.276 -6.276 -12.823) 15.596 6.024 ( -3.846 -3.846 -1.133) 5.556 6.574 ( -8.774 -8.774 0.374) 12.414 6.678 ( -4.152 -4.152 -0.016) 5.872 6.862 ( -4.770 -4.770 4.614) 8.173 8.825 ( 5.179 5.179 23.443) 24.560 9.794 ( 1.474 1.474 -6.466) 6.794 9.887 ( 4.694 4.694 -6.440) 9.249 10.846 ( 2.739 2.739 -13.445) 13.992 11.326 ( -10.100 -10.100 -0.246) 14.286 11.604 ( -1.800 -1.800 0.209) 2.553 12.058 ( 7.126 7.126 -1.266) 10.157 12.540 ( -3.123 -3.123 0.719) 4.475 12.695 ( 2.860 2.860 -0.639) 4.094 13.593 ( 3.488 3.488 -1.906) 5.288 13.874 ( -1.090 -1.090 13.401) 13.489 14.155 ( -7.730 -7.730 -5.463) 12.221 14.326 ( -4.660 -4.660 -2.197) 6.947 14.358 ( -0.367 -0.367 -11.995) 12.007 15.003 ( -1.560 -1.560 -0.951) 2.402 15.205 ( -2.689 -2.689 3.453) 5.137 15.270 ( 0.572 0.572 3.105) 3.209 15.545 ( -1.385 -1.385 3.628) 4.123 15.956 ( -3.624 -3.624 0.449) 5.145 15.957 ( -0.702 -0.702 0.136) 1.003 16.002 ( -1.625 -1.625 -0.990) 2.502 16.171 ( 4.797 4.797 2.271) 7.155 16.293 ( -14.180 -14.180 4.860) 20.634 16.622 ( -3.157 -3.157 3.595) 5.732 16.749 ( 1.640 1.640 1.013) 2.531 16.902 ( -0.952 -0.952 1.911) 2.338 17.117 ( 8.547 8.547 -0.548) 12.100 17.378 ( -0.031 -0.031 -2.482) 2.483 17.421 ( 0.761 0.761 -2.803) 3.002 17.543 ( 5.584 5.584 -8.134) 11.337======================= Grid point 107 (26/70) =======================q-point: ( 0.29 0.14 0.17)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 1.46e-03 1.46e-03 0.00e+00 0.00e+00 3.09e-04 3.09e-04 3.09e-04 3.09e-04 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 295Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 1.018 ( 14.471 8.704 7.895) 18.641 1.289 ( 14.194 0.047 13.634) 19.681 1.966 ( 3.210 9.810 3.691) 10.962 2.481 ( -13.247 11.020 -0.402) 17.236 2.923 ( 10.467 -6.089 0.477) 12.119 3.053 ( 2.163 -0.252 2.609) 3.398 3.075 ( 4.904 0.764 2.206) 5.432 3.246 ( -0.987 4.421 -3.223) 5.560 3.486 ( 5.778 1.318 -1.208) 6.048 3.900 ( 12.059 -2.007 -0.005) 12.225 4.132 ( -9.013 -3.602 8.653) 13.004 4.359 ( -3.431 -9.054 1.095) 9.743 4.701 ( -0.069 3.054 -1.975) 3.638 5.218 ( -16.746 -4.946 -8.391) 19.373 5.918 ( -5.713 -3.125 -0.722) 6.552 6.261 ( -18.289 -2.840 0.690) 18.521 6.644 ( -0.245 -8.978 0.012) 8.982 6.761 ( -4.339 -6.588 3.891) 8.796 8.975 ( 9.029 7.699 15.169) 19.259 9.660 ( -10.139 9.952 -4.189) 14.811 10.171 ( 17.766 -6.829 -6.126) 19.995 10.959 ( 7.539 1.803 -8.892) 11.797 11.116 ( -10.099 -12.294 -0.407) 15.915 11.497 ( -7.379 2.420 0.830) 7.810 12.218 ( 7.233 5.570 -0.591) 9.148 12.474 ( -3.103 1.534 1.640) 3.830 12.795 ( 7.633 3.090 -0.488) 8.249 13.694 ( 6.123 0.259 -1.708) 6.362 13.844 ( -11.202 -3.014 2.956) 11.971 13.901 ( -6.074 -1.611 2.534) 6.775 14.196 ( -5.827 -4.136 -6.049) 9.362 14.343 ( -3.801 -2.786 -9.934) 10.995 14.965 ( -1.202 -1.322 -1.480) 2.320 15.164 ( -0.946 -4.484 4.717) 6.577 15.307 ( 2.940 -2.493 3.088) 4.939 15.489 ( -3.931 -0.037 2.306) 4.558 15.805 ( -8.743 -1.031 1.626) 8.952 15.829 ( -11.722 -6.498 4.666) 14.191 16.023 ( 2.249 -2.234 -2.704) 4.167 16.104 ( -2.246 -5.668 -0.273) 6.103 16.283 ( 5.381 4.476 2.466) 7.421 16.526 ( -4.360 2.075 3.536) 5.985 16.854 ( 6.084 -4.649 1.455) 7.794 16.922 ( 2.365 -4.257 1.917) 5.233 17.277 ( 5.603 9.657 -2.228) 11.385 17.386 ( 1.149 0.301 -2.057) 2.376 17.434 ( 0.908 1.391 -1.243) 2.075 17.605 ( 0.439 8.191 -6.868) 10.699======================= Grid point 108 (27/70) =======================q-point: ( 0.43 0.14 0.17)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 1.46e-03 1.46e-03 0.00e+00 0.00e+00 3.09e-04 3.09e-04 3.09e-04 3.09e-04 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 295Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 1.359 ( 15.790 3.109 3.935) 16.567 1.526 ( 3.920 -3.239 7.399) 8.978 1.965 ( 1.990 14.687 1.236) 14.873 2.177 ( -15.007 12.892 1.814) 19.868 3.076 ( 4.097 -2.089 2.488) 5.229 3.105 ( 1.901 -1.909 1.247) 2.969 3.197 ( 3.365 0.163 1.166) 3.565 3.215 ( -0.927 3.859 -2.750) 4.828 3.673 ( 12.334 0.431 -0.414) 12.348 3.928 ( -11.010 -1.657 3.686) 11.728 4.200 ( 14.656 -7.046 -0.027) 16.262 4.357 ( 1.452 -10.237 2.516) 10.641 4.660 ( -2.387 2.981 -1.376) 4.059 4.825 ( -17.832 -2.198 -2.437) 18.132 5.830 ( -1.334 -1.942 -0.009) 2.356 5.926 ( -11.494 -1.593 0.745) 11.627 6.655 ( 1.149 -9.092 0.827) 9.202 6.691 ( -2.440 -8.296 2.273) 8.942 9.186 ( 11.092 9.313 6.237) 15.769 9.426 ( -11.801 9.914 -0.354) 15.417 10.548 ( 17.478 -10.083 -4.766) 20.733 10.868 ( -13.200 -12.501 -2.855) 18.403 11.149 ( 8.938 1.426 -3.078) 9.560 11.329 ( -8.441 2.734 -0.091) 8.873 12.339 ( 4.425 6.338 1.144) 7.814 12.412 ( -2.975 5.699 1.978) 6.727 13.036 ( 15.717 1.796 -0.125) 15.820 13.429 ( -21.243 -0.276 -0.210) 21.246 13.837 ( 7.110 -3.434 -1.475) 8.032 13.933 ( 0.576 -5.573 -0.640) 5.639 14.097 ( -1.174 -0.591 -4.185) 4.387 14.206 ( -8.237 -0.813 -8.012) 11.520 14.997 ( 4.560 -0.848 0.232) 4.644 15.117 ( -5.004 -3.181 2.119) 6.297 15.379 ( 3.293 -6.446 2.554) 7.675 15.418 ( -1.648 -4.747 2.530) 5.626 15.631 ( -5.184 -3.724 3.401) 7.232 15.645 ( -5.849 0.934 1.473) 6.103 16.068 ( 1.732 -3.386 -2.097) 4.343 16.090 ( -0.456 -4.259 -1.435) 4.518 16.379 ( 3.858 3.767 2.875) 6.111 16.450 ( -3.243 2.959 3.321) 5.505 16.954 ( 3.039 -6.333 1.087) 7.108 16.972 ( 1.423 -6.121 1.417) 6.442 17.342 ( 2.093 6.036 -1.486) 6.560 17.386 ( -1.693 2.092 -1.222) 2.956 17.498 ( 4.491 7.143 -2.729) 8.868 17.577 ( -2.808 9.250 -4.655) 10.729======================= Grid point 114 (28/70) =======================q-point: ( 0.29 0.29 0.17)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 1.46e-03 1.46e-03 0.00e+00 0.00e+00 3.09e-04 3.09e-04 3.09e-04 3.09e-04 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 172Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 1.243 ( 12.130 12.130 5.784) 18.103 1.390 ( 9.180 9.180 13.154) 18.481 2.156 ( 6.836 6.836 -0.983) 9.718 2.716 ( -2.252 -2.252 3.572) 4.785 2.769 ( 3.596 3.596 -3.018) 5.914 3.064 ( 2.116 2.116 4.735) 5.601 3.109 ( 2.688 2.688 1.580) 4.117 3.331 ( 2.324 2.324 -2.625) 4.207 3.553 ( 5.463 5.463 -3.243) 8.378 3.886 ( 1.753 1.753 0.226) 2.489 4.071 ( -1.860 -1.860 7.652) 8.091 4.166 ( -7.999 -7.999 1.276) 11.384 4.729 ( -0.687 -0.687 -2.042) 2.262 5.035 ( -13.088 -13.088 -7.637) 20.022 5.822 ( -5.286 -5.286 0.833) 7.521 6.117 ( -12.084 -12.084 2.046) 17.211 6.473 ( -4.786 -4.786 0.042) 6.769 6.611 ( -6.864 -6.864 3.709) 10.392 9.183 ( 11.655 11.655 10.832) 19.723 9.898 ( 3.705 3.705 -1.169) 5.368 10.014 ( 0.621 0.621 -6.532) 6.591 10.857 ( -12.294 -12.294 0.036) 17.387 11.038 ( 5.436 5.436 -6.306) 9.943 11.467 ( -4.546 -4.546 2.245) 6.810 12.366 ( 7.847 7.847 -1.741) 11.233 12.531 ( 3.577 3.577 2.107) 5.480 12.887 ( 6.119 6.119 -0.996) 8.711 13.707 ( 0.497 0.497 -1.503) 1.659 13.738 ( -10.874 -10.874 -2.023) 15.510 13.803 ( -4.191 -4.191 3.264) 6.766 14.107 ( -2.490 -2.490 -1.711) 3.914 14.290 ( -3.172 -3.172 -12.144) 12.946 14.926 ( -1.480 -1.480 -2.854) 3.540 15.103 ( -1.062 -1.062 6.159) 6.339 15.239 ( -3.252 -3.252 3.534) 5.800 15.478 ( -1.697 -1.697 1.129) 2.651 15.605 ( -11.858 -11.858 4.220) 17.292 15.744 ( -6.288 -6.288 0.282) 8.897 15.997 ( -0.100 -0.100 -1.347) 1.354 16.028 ( -1.093 -1.093 -0.913) 1.796 16.380 ( 4.327 4.327 3.068) 6.845 16.534 ( -1.353 -1.353 4.466) 4.859 16.832 ( 1.966 1.966 1.385) 3.106 16.884 ( 0.492 0.492 2.394) 2.493 17.392 ( 0.832 0.832 -1.278) 1.738 17.409 ( 1.758 1.758 -1.684) 3.002 17.533 ( 7.976 7.976 -3.163) 11.715 17.733 ( 3.715 3.715 -7.734) 9.350======================= Grid point 115 (29/70) =======================q-point: ( 0.43 0.29 0.17)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 1.46e-03 1.46e-03 0.00e+00 0.00e+00 3.09e-04 3.09e-04 3.09e-04 3.09e-04 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 295Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 1.487 ( 9.806 8.698 6.226) 14.512 1.562 ( 3.945 6.029 9.506) 11.928 2.259 ( 5.622 12.157 -0.822) 13.419 2.462 ( -13.141 12.109 1.023) 17.898 2.984 ( 8.735 -5.022 -0.141) 10.077 3.091 ( -1.346 0.605 2.404) 2.821 3.200 ( 5.601 0.106 -0.021) 5.602 3.308 ( -4.080 4.611 -1.183) 6.269 3.714 ( 9.366 3.127 -1.985) 10.071 3.902 ( -7.440 -0.854 2.360) 7.852 4.041 ( 7.816 -6.934 0.915) 10.489 4.154 ( 1.630 -7.187 3.399) 8.116 4.666 ( -4.245 -2.610 -3.313) 5.984 4.730 ( -12.362 -7.471 -5.280) 15.379 5.750 ( -0.334 -5.445 2.346) 5.939 5.851 ( -10.323 -6.231 2.915) 12.405 6.446 ( 1.038 -8.902 1.087) 9.028 6.498 ( -3.930 -8.817 2.526) 9.978 9.437 ( 12.516 13.844 4.952) 19.309 9.698 ( -12.532 15.203 0.027) 19.702 10.295 ( 15.624 -13.296 -2.779) 20.703 10.595 ( -13.300 -13.282 -0.793) 18.814 11.178 ( 7.649 1.535 -2.169) 8.097 11.338 ( -7.368 -1.602 1.173) 7.631 12.514 ( 5.755 9.991 -0.533) 11.543 12.579 ( -0.072 9.799 1.163) 9.868 13.077 ( 12.729 1.872 -0.793) 12.890 13.403 ( -17.630 -2.803 -0.702) 17.866 13.737 ( 1.269 -5.917 -1.327) 6.195 13.759 ( -1.092 -10.169 -0.556) 10.243 14.104 ( 2.144 1.310 -4.268) 4.952 14.192 ( -5.613 -0.424 -8.435) 10.140 14.955 ( 4.477 -3.276 -1.588) 5.771 15.067 ( -4.292 -0.995 2.783) 5.211 15.214 ( 2.073 -7.874 3.357) 8.807 15.329 ( -8.918 -3.965 2.590) 10.098 15.516 ( 1.681 -6.682 1.493) 7.050 15.602 ( -6.217 -4.995 0.748) 8.010 16.010 ( 0.857 -1.639 -0.805) 2.017 16.021 ( -0.205 -1.747 -0.742) 1.910 16.451 ( 2.567 2.607 3.872) 5.327 16.496 ( -1.981 1.026 4.422) 4.953 16.885 ( 2.311 -0.362 1.382) 2.717 16.906 ( 0.506 -0.458 1.663) 1.798 17.408 ( 0.826 1.791 -0.548) 2.047 17.421 ( -0.240 1.419 -0.478) 1.516 17.683 ( 5.700 8.679 -5.558) 11.777 17.757 ( -1.339 6.988 -6.964) 9.956======================= Grid point 122 (30/70) =======================q-point: ( 0.43 0.43 0.17)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 1.46e-03 1.46e-03 0.00e+00 0.00e+00 3.09e-04 3.09e-04 3.09e-04 3.09e-04 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 172Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 1.667 ( 6.824 6.824 7.993) 12.531 1.697 ( 4.314 4.314 9.809) 11.552 2.434 ( 5.726 5.726 -0.341) 8.104 2.549 ( -4.051 -4.051 1.949) 6.051 2.982 ( 5.355 5.355 -6.275) 9.835 3.089 ( -3.004 -3.004 -6.888) 8.093 3.254 ( 6.392 6.392 6.893) 11.368 3.363 ( -1.166 -1.166 3.829) 4.169 3.734 ( 0.449 0.449 0.765) 0.995 3.831 ( -7.435 -7.435 2.003) 10.703 4.034 ( 8.805 8.805 -0.323) 12.456 4.142 ( 2.108 2.108 1.950) 3.563 4.533 ( -8.301 -8.301 -8.218) 14.330 4.554 ( -7.241 -7.241 -5.851) 11.793 5.655 ( -2.129 -2.129 4.782) 5.651 5.700 ( -6.240 -6.240 5.032) 10.158 6.339 ( -1.530 -1.530 1.521) 2.645 6.365 ( -3.832 -3.832 2.180) 5.841 9.727 ( 13.721 13.721 1.716) 19.480 9.975 ( -1.295 -1.295 -6.045) 6.316 10.061 ( 3.008 3.008 6.498) 7.766 10.322 ( -13.269 -13.269 1.509) 18.825 11.220 ( 2.632 2.632 -0.640) 3.777 11.283 ( -3.195 -3.195 0.895) 4.606 12.720 ( 8.365 8.365 -0.705) 11.850 12.765 ( 5.536 5.536 0.603) 7.852 13.119 ( 3.607 3.607 -2.048) 5.497 13.278 ( -9.375 -9.375 -1.715) 13.368 13.598 ( -3.308 -3.308 -0.109) 4.679 13.620 ( -4.402 -4.402 -0.713) 6.266 14.143 ( 2.170 2.170 -5.436) 6.242 14.180 ( -1.101 -1.101 -6.903) 7.076 14.913 ( 0.660 0.660 -1.765) 1.997 14.995 ( -6.185 -6.185 -0.373) 8.755 15.155 ( 2.847 2.847 3.587) 5.393 15.246 ( -4.664 -4.664 2.650) 7.108 15.421 ( -0.823 -0.823 1.138) 1.628 15.480 ( -5.474 -5.474 0.865) 7.789 15.999 ( 0.149 0.149 -0.010) 0.211 16.005 ( -0.327 -0.327 -0.044) 0.465 16.485 ( 0.923 0.923 4.821) 4.995 16.498 ( -0.426 -0.426 5.044) 5.080 16.906 ( 1.357 1.357 0.931) 2.133 16.916 ( 0.489 0.489 1.002) 1.218 17.435 ( 0.856 0.856 0.065) 1.212 17.441 ( 0.367 0.367 0.102) 0.529 17.819 ( 4.146 4.146 -7.136) 9.236 17.847 ( 1.542 1.542 -7.626) 7.932======================= Grid point 147 (31/70) =======================q-point: ( 0.00 0.00 0.25)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 1.46e-03 1.46e-03 0.00e+00 0.00e+00 3.09e-04 3.09e-04 3.09e-04 3.09e-04 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 60Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 1.299 ( -0.000 0.000 16.486) 16.486 1.299 ( 0.000 -0.000 16.486) 16.486 1.823 ( 0.000 0.000 16.767) 16.767 2.569 ( 0.000 -0.000 -5.174) 5.174 2.569 ( -0.000 0.000 -5.174) 5.174 3.083 ( 0.000 0.000 1.798) 1.798 3.083 ( 0.000 0.000 1.798) 1.798 3.130 ( 0.000 0.000 -4.119) 4.119 3.396 ( 0.000 0.000 6.529) 6.529 3.683 ( 0.000 0.000 1.525) 1.525 4.553 ( 0.000 0.000 -2.832) 2.832 4.553 ( 0.000 0.000 -2.832) 2.832 4.599 ( 0.000 0.000 0.734) 0.734 5.272 ( -0.000 -0.000 -14.008) 14.008 6.085 ( 0.000 0.000 -1.236) 1.236 6.775 ( 0.000 -0.000 0.474) 0.474 6.775 ( 0.000 0.000 0.474) 0.474 7.061 ( -0.000 -0.000 4.970) 4.970 9.382 ( -0.000 -0.000 34.857) 34.857 9.609 ( 0.000 0.000 -7.444) 7.444 9.609 ( 0.000 0.000 -7.444) 7.444 10.427 ( 0.000 0.000 -20.680) 20.680 11.588 ( -0.000 -0.000 -2.778) 2.778 11.588 ( 0.000 0.000 -2.778) 2.778 11.819 ( 0.000 0.000 -0.197) 0.197 12.626 ( 0.000 0.000 -0.973) 0.973 12.626 ( 0.000 0.000 -0.973) 0.973 13.447 ( 0.000 0.000 -4.149) 4.149 13.947 ( 0.000 0.000 -19.362) 19.362 14.313 ( -0.000 -0.000 19.761) 19.761 14.355 ( 0.000 0.000 -1.110) 1.110 14.355 ( 0.000 0.000 -1.110) 1.110 15.109 ( 0.000 0.000 4.814) 4.814 15.284 ( 0.000 0.000 1.733) 1.733 15.284 ( 0.000 0.000 1.733) 1.733 15.687 ( 0.000 0.000 5.181) 5.181 15.857 ( 0.000 0.000 -4.383) 4.383 16.048 ( 0.000 0.000 -0.425) 0.425 16.048 ( -0.000 0.000 -0.425) 0.425 16.100 ( 0.000 0.000 3.105) 3.105 16.727 ( 0.000 0.000 0.761) 0.761 16.727 ( -0.000 0.000 0.761) 0.761 16.927 ( -0.000 -0.000 3.691) 3.691 16.951 ( 0.000 0.000 1.276) 1.276 16.951 ( 0.000 0.000 1.276) 1.276 16.977 ( 0.000 0.000 -12.704) 12.704 17.317 ( 0.000 0.000 -3.617) 3.617 17.402 ( 0.000 0.000 -2.674) 2.674======================= Grid point 148 (32/70) =======================q-point: ( 0.14 0.00 0.25)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 1.46e-03 1.46e-03 0.00e+00 0.00e+00 3.09e-04 3.09e-04 3.09e-04 3.09e-04 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 168Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 1.184 ( -6.642 0.000 19.542) 20.640 1.373 ( 6.834 0.000 15.103) 16.577 1.899 ( 4.502 0.000 7.938) 9.126 2.507 ( -5.928 0.000 -4.014) 7.159 2.712 ( 12.064 0.000 -2.555) 12.331 3.070 ( -0.716 0.000 0.125) 0.727 3.082 ( 0.644 0.000 3.315) 3.377 3.154 ( 1.266 0.000 -2.015) 2.380 3.419 ( 2.162 0.000 4.613) 5.094 3.730 ( 5.250 0.000 1.046) 5.353 4.507 ( -7.332 0.000 2.900) 7.885 4.534 ( -2.377 0.000 -1.443) 2.781 4.568 ( 1.310 0.000 -2.856) 3.142 5.240 ( -3.802 0.000 -13.425) 13.953 6.038 ( -4.357 0.000 -1.320) 4.553 6.640 ( -12.569 0.000 0.512) 12.579 6.765 ( -0.837 0.000 0.517) 0.984 7.013 ( -4.191 0.000 4.970) 6.501 9.287 ( -5.939 0.000 21.602) 22.403 9.630 ( -1.453 0.000 2.197) 2.634 9.749 ( 12.961 0.000 -7.322) 14.886 10.500 ( 8.016 0.000 -17.347) 19.110 11.495 ( -6.159 0.000 -0.779) 6.208 11.508 ( -7.575 0.000 -2.992) 8.145 11.960 ( 10.167 0.000 -1.462) 10.272 12.580 ( -4.005 0.000 -0.285) 4.015 12.650 ( 2.631 0.000 -0.754) 2.737 13.504 ( 5.213 0.000 -3.906) 6.514 13.938 ( -0.702 0.000 -18.866) 18.879 14.214 ( -6.601 0.000 15.557) 16.900 14.226 ( -12.055 0.000 -0.974) 12.094 14.398 ( 0.900 0.000 -0.176) 0.917 15.056 ( -4.357 0.000 3.373) 5.509 15.296 ( 1.298 0.000 1.772) 2.196 15.300 ( 1.298 0.000 3.659) 3.882 15.652 ( -3.303 0.000 4.628) 5.686 15.886 ( 2.677 0.000 -4.231) 5.007 15.974 ( -6.138 0.000 -0.097) 6.139 16.052 ( 0.042 0.000 -0.520) 0.521 16.162 ( 4.949 0.000 2.948) 5.761 16.524 ( -19.677 0.000 -0.980) 19.702 16.654 ( -5.072 0.000 2.326) 5.580 16.835 ( 5.058 0.000 1.058) 5.167 16.948 ( 1.667 0.000 1.352) 2.146 17.027 ( 5.480 0.000 1.375) 5.650 17.226 ( 8.720 0.000 -7.703) 11.635 17.319 ( 0.318 0.000 -3.357) 3.372 17.410 ( 0.699 0.000 -2.661) 2.751======================= Grid point 149 (33/70) =======================q-point: ( 0.29 0.00 0.25)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 1.46e-03 1.46e-03 0.00e+00 0.00e+00 3.09e-04 3.09e-04 3.09e-04 3.09e-04 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 168Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 1.172 ( 6.731 0.000 15.464) 16.865 1.565 ( 11.233 0.000 11.845) 16.324 1.919 ( -3.826 0.000 1.012) 3.958 2.333 ( -10.480 0.000 -0.818) 10.512 2.979 ( 11.738 0.000 -0.898) 11.772 3.064 ( 0.196 0.000 -0.691) 0.719 3.156 ( -1.120 0.000 -0.505) 1.229 3.156 ( 6.866 0.000 5.607) 8.865 3.486 ( 4.701 0.000 0.797) 4.768 3.928 ( 13.853 0.000 -0.043) 13.853 4.301 ( -11.931 0.000 4.262) 12.670 4.503 ( 0.075 0.000 1.346) 1.348 4.591 ( 0.180 0.000 -2.801) 2.806 5.084 ( -11.374 0.000 -9.798) 15.012 5.921 ( -6.247 0.000 -1.371) 6.396 6.295 ( -19.081 0.000 0.517) 19.088 6.754 ( 0.154 0.000 0.776) 0.791 6.916 ( -4.586 0.000 4.230) 6.238 9.203 ( -1.649 0.000 12.473) 12.581 9.518 ( -8.069 0.000 3.493) 8.793 10.107 ( 20.467 0.000 -6.883) 21.593 10.746 ( 14.159 0.000 -10.616) 17.697 11.286 ( -13.489 0.000 -3.663) 13.977 11.370 ( -5.968 0.000 -0.502) 5.989 12.170 ( 9.264 0.000 0.015) 9.264 12.487 ( -4.323 0.000 1.582) 4.603 12.758 ( 8.388 0.000 -0.270) 8.393 13.651 ( 8.610 0.000 -2.877) 9.078 13.880 ( -20.424 0.000 -0.634) 20.434 13.925 ( -0.523 0.000 -17.395) 17.402 14.073 ( -6.288 0.000 9.184) 11.130 14.344 ( -6.519 0.000 -0.556) 6.542 14.982 ( -1.485 0.000 1.345) 2.003 15.321 ( -0.655 0.000 4.592) 4.639 15.347 ( 3.811 0.000 1.773) 4.204 15.566 ( -3.712 0.000 3.634) 5.195 15.813 ( -8.945 0.000 0.403) 8.954 15.927 ( -2.816 0.000 -1.712) 3.295 16.021 ( -2.103 0.000 -1.053) 2.351 16.181 ( -8.873 0.000 -0.927) 8.921 16.279 ( 5.807 0.000 2.974) 6.524 16.555 ( -4.316 0.000 3.232) 5.392 16.991 ( 8.887 0.000 1.569) 9.025 16.996 ( 2.822 0.000 0.481) 2.862 17.116 ( 2.200 0.000 -0.471) 2.250 17.329 ( 1.509 0.000 -5.064) 5.284 17.340 ( 1.961 0.000 -2.593) 3.251 17.426 ( 0.646 0.000 -2.570) 2.650======================= Grid point 150 (34/70) =======================q-point: ( 0.43 0.00 0.25)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 1.46e-03 1.46e-03 0.00e+00 0.00e+00 3.09e-04 3.09e-04 3.09e-04 3.09e-04 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 168Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 1.425 ( 15.544 0.000 7.137) 17.104 1.736 ( -13.028 0.000 1.825) 13.155 1.820 ( 12.935 0.000 7.837) 15.124 2.089 ( -12.721 0.000 3.461) 13.184 3.081 ( 1.428 0.000 -0.709) 1.595 3.119 ( -2.081 0.000 -0.348) 2.109 3.177 ( 7.433 0.000 0.525) 7.452 3.262 ( 0.332 0.000 3.469) 3.485 3.676 ( 14.427 0.000 -0.729) 14.446 4.011 ( -15.957 0.000 1.767) 16.055 4.263 ( 16.562 0.000 -1.090) 16.598 4.528 ( -7.627 0.000 -2.253) 7.953 4.575 ( 7.397 0.000 1.955) 7.651 4.805 ( -13.856 0.000 -2.914) 14.159 5.828 ( -1.117 0.000 -0.917) 1.445 5.941 ( -12.616 0.000 0.051) 12.616 6.777 ( 2.003 0.000 1.456) 2.477 6.833 ( -3.348 0.000 2.745) 4.330 9.225 ( 3.682 0.000 7.116) 8.012 9.346 ( -7.645 0.000 4.262) 8.753 10.549 ( 21.180 0.000 -5.987) 22.010 10.959 ( -17.950 0.000 -4.761) 18.571 11.028 ( 12.070 0.000 -6.122) 13.534 11.233 ( -7.826 0.000 -2.705) 8.280 12.325 ( 5.537 0.000 2.956) 6.277 12.410 ( -3.308 0.000 3.569) 4.867 13.016 ( 16.567 0.000 0.003) 16.567 13.426 ( -22.071 0.000 -0.209) 22.072 13.834 ( 7.492 0.000 -2.563) 7.918 13.912 ( -1.308 0.000 -11.642) 11.715 13.996 ( 1.167 0.000 -0.627) 1.325 14.153 ( -10.602 0.000 -0.831) 10.635 15.024 ( 5.707 0.000 1.296) 5.853 15.199 ( -9.728 0.000 2.472) 10.037 15.458 ( 6.818 0.000 1.547) 6.991 15.584 ( 5.246 0.000 3.403) 6.253 15.623 ( -8.885 0.000 1.049) 8.947 15.739 ( -9.448 0.000 2.712) 9.829 16.059 ( 2.811 0.000 -3.006) 4.116 16.106 ( -1.896 0.000 -2.414) 3.070 16.388 ( 4.578 0.000 3.114) 5.537 16.473 ( -3.788 0.000 3.326) 5.041 17.060 ( 3.146 0.000 -0.437) 3.176 17.115 ( -1.817 0.000 -1.084) 2.116 17.171 ( 7.933 0.000 0.779) 7.972 17.300 ( -4.083 0.000 -1.600) 4.385 17.392 ( 2.497 0.000 -2.245) 3.357 17.427 ( -0.747 0.000 -2.396) 2.510======================= Grid point 155 (35/70) =======================q-point: ( 0.14 0.14 0.25)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 1.46e-03 1.46e-03 0.00e+00 0.00e+00 3.09e-04 3.09e-04 3.09e-04 3.09e-04 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 168Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 1.180 ( -0.904 -0.904 18.378) 18.422 1.384 ( 4.191 4.191 14.840) 15.980 1.958 ( 4.124 4.124 3.690) 6.901 2.594 ( 1.277 1.277 -4.820) 5.148 2.702 ( 4.415 4.415 0.054) 6.244 3.077 ( 0.756 0.756 3.149) 3.325 3.080 ( 0.476 0.476 0.879) 1.107 3.187 ( 2.336 2.336 -1.061) 3.470 3.424 ( 0.765 0.765 2.959) 3.151 3.753 ( 3.080 3.080 0.742) 4.419 4.441 ( -6.290 -6.290 3.935) 9.727 4.450 ( -4.708 -4.708 -0.698) 6.695 4.628 ( 2.842 2.842 -1.992) 4.486 5.202 ( -4.139 -4.139 -12.847) 14.118 5.999 ( -3.657 -3.657 -1.286) 5.330 6.583 ( -8.589 -8.589 0.569) 12.159 6.684 ( -4.183 -4.183 0.586) 5.945 6.957 ( -4.877 -4.877 4.926) 8.476 9.281 ( -0.963 -0.963 20.299) 20.345 9.672 ( 3.189 3.189 -5.564) 7.162 9.799 ( 4.941 4.941 0.018) 6.987 10.554 ( 6.250 6.250 -16.066) 18.337 11.318 ( -9.532 -9.532 -0.319) 13.484 11.586 ( -0.704 -0.704 -2.029) 2.260 12.026 ( 6.648 6.648 -2.086) 9.630 12.553 ( -2.019 -2.019 0.577) 2.913 12.680 ( 2.828 2.828 -0.863) 4.092 13.542 ( 3.693 3.693 -3.725) 6.415 13.909 ( -2.639 -2.639 -17.275) 17.674 14.148 ( -5.099 -5.099 13.511) 15.315 14.239 ( -4.585 -4.585 -2.091) 6.813 14.297 ( -4.969 -4.969 -0.458) 7.042 15.015 ( -3.535 -3.535 2.337) 5.519 15.266 ( -0.992 -0.992 2.990) 3.303 15.336 ( 1.511 1.511 3.717) 4.287 15.621 ( -2.798 -2.798 3.964) 5.600 15.903 ( 1.733 1.733 -3.927) 4.629 15.958 ( -3.789 -3.789 -0.330) 5.368 16.004 ( -2.101 -2.101 -0.027) 2.972 16.222 ( 4.922 4.922 2.924) 7.550 16.337 ( -14.751 -14.751 -0.493) 20.868 16.692 ( -2.309 -2.309 3.481) 4.773 16.773 ( 2.026 2.026 1.358) 3.171 16.942 ( -0.349 -0.349 2.106) 2.163 17.110 ( 6.608 6.608 -0.128) 9.346 17.322 ( 0.398 0.398 -3.115) 3.166 17.323 ( 5.446 5.446 -6.682) 10.196 17.429 ( 1.922 1.922 -3.797) 4.670======================= Grid point 156 (36/70) =======================q-point: ( 0.29 0.14 0.25)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 1.46e-03 1.46e-03 0.00e+00 0.00e+00 3.09e-04 3.09e-04 3.09e-04 3.09e-04 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 294Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 1.231 ( 7.468 5.322 13.200) 16.073 1.544 ( 9.383 0.374 11.668) 14.977 2.008 ( -0.135 7.035 0.684) 7.070 2.459 ( -10.346 10.732 -1.445) 14.977 2.918 ( 11.229 -5.851 -0.922) 12.695 3.085 ( 0.741 2.094 0.838) 2.374 3.156 ( 6.063 0.014 4.861) 7.771 3.211 ( -0.438 4.820 -0.229) 4.845 3.468 ( 4.255 -1.075 -0.624) 4.433 3.900 ( 11.457 -2.175 -0.064) 11.662 4.252 ( -11.069 -3.668 4.046) 12.342 4.389 ( -1.036 -7.958 1.980) 8.266 4.662 ( 0.115 3.284 -1.882) 3.787 5.040 ( -11.672 -4.553 -9.643) 15.810 5.901 ( -5.192 -2.134 -0.957) 5.695 6.276 ( -18.024 -2.215 0.772) 18.176 6.653 ( 0.165 -8.818 0.914) 8.867 6.842 ( -5.521 -6.522 4.243) 9.540 9.269 ( 0.564 5.463 12.838) 13.964 9.614 ( -7.242 9.384 0.954) 11.892 10.058 ( 17.960 -5.185 -4.854) 19.313 10.763 ( 12.350 2.770 -11.085) 16.825 11.108 ( -10.646 -10.811 -0.192) 15.174 11.489 ( -7.472 4.274 -1.543) 8.745 12.203 ( 9.144 3.652 -1.037) 9.901 12.509 ( -2.144 2.186 1.949) 3.630 12.786 ( 8.063 2.607 -0.499) 8.488 13.653 ( 6.630 0.374 -2.935) 7.260 13.795 ( -11.377 -5.309 -8.020) 14.898 13.996 ( -10.182 1.147 -5.849) 11.798 14.032 ( -5.494 -1.472 4.853) 7.477 14.257 ( -4.074 -7.869 -1.378) 8.967 14.953 ( -1.092 -2.720 0.633) 2.999 15.254 ( -0.793 -3.323 4.320) 5.508 15.367 ( 1.816 -1.048 3.129) 3.767 15.540 ( -4.721 -1.685 2.807) 5.745 15.817 ( -8.058 -0.556 0.140) 8.078 15.896 ( -10.204 -5.932 1.495) 11.897 15.965 ( 2.064 -2.385 -3.064) 4.398 16.088 ( -4.345 -6.668 -1.494) 8.098 16.338 ( 5.655 4.821 3.071) 8.041 16.601 ( -4.318 3.288 3.963) 6.720 16.888 ( 5.989 -4.408 1.940) 7.685 16.962 ( 2.008 -2.806 2.093) 4.036 17.235 ( 4.715 7.724 -2.006) 9.269 17.340 ( 1.512 0.830 -2.530) 3.062 17.395 ( 2.064 3.173 -2.970) 4.811 17.476 ( 1.770 4.934 -5.819) 7.832======================= Grid point 157 (37/70) =======================q-point: ( 0.43 0.14 0.25)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 1.46e-03 1.46e-03 0.00e+00 0.00e+00 3.09e-04 3.09e-04 3.09e-04 3.09e-04 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 294Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 1.465 ( 13.072 4.181 6.858) 15.342 1.660 ( -2.235 -0.946 5.996) 6.469 2.014 ( 4.755 12.383 3.610) 13.747 2.216 ( -12.194 11.067 2.307) 16.628 3.103 ( 4.419 -2.339 -1.347) 5.178 3.118 ( 3.240 0.522 1.443) 3.585 3.184 ( -0.461 3.810 -0.034) 3.838 3.233 ( -0.704 -2.264 2.408) 3.379 3.659 ( 14.261 -1.023 -1.168) 14.345 3.979 ( -14.820 -2.471 1.587) 15.108 4.198 ( 14.946 -5.750 -0.259) 16.016 4.397 ( -1.189 -8.509 1.456) 8.714 4.631 ( -1.108 1.170 -1.600) 2.271 4.765 ( -12.519 -4.016 -3.664) 13.648 5.828 ( -0.423 -0.392 -0.184) 0.605 5.941 ( -11.917 -0.281 0.694) 11.941 6.679 ( 2.221 -8.754 1.678) 9.186 6.743 ( -3.920 -8.011 2.905) 9.380 9.320 ( 4.447 8.439 6.760) 11.692 9.449 ( -7.664 9.438 3.201) 12.572 10.454 ( 18.891 -8.318 -4.507) 21.128 10.802 ( -13.529 -10.159 -3.864) 17.355 11.075 ( 11.225 2.096 -4.428) 12.247 11.305 ( -10.130 4.240 -2.555) 11.275 12.368 ( 6.293 4.296 1.771) 7.822 12.460 ( -2.910 4.783 2.908) 6.309 13.033 ( 15.853 1.457 -0.124) 15.920 13.422 ( -20.463 -0.750 -0.683) 20.488 13.800 ( 5.790 -3.258 -2.436) 7.076 13.879 ( -3.395 -3.890 -7.489) 9.097 13.981 ( 1.962 -0.515 -3.943) 4.435 14.113 ( -8.538 -3.330 -2.014) 9.383 15.004 ( 5.999 -2.116 0.673) 6.397 15.169 ( -8.049 -2.483 2.761) 8.864 15.419 ( 3.206 -4.358 1.672) 5.663 15.471 ( -1.493 -6.196 2.794) 6.959 15.670 ( -4.440 0.109 1.361) 4.645 15.694 ( -6.252 -4.603 2.585) 8.182 16.020 ( 2.326 -2.535 -2.709) 4.379 16.055 ( -1.077 -3.711 -2.114) 4.405 16.442 ( 4.309 4.411 3.428) 7.055 16.521 ( -3.580 3.872 3.852) 6.530 16.979 ( 2.727 -4.930 1.466) 5.822 17.001 ( 0.807 -4.829 1.524) 5.127 17.309 ( 3.047 6.329 -1.752) 7.240 17.356 ( -0.914 2.777 -1.767) 3.416 17.441 ( 2.605 4.709 -3.063) 6.192 17.483 ( -1.072 5.698 -4.701) 7.464======================= Grid point 163 (38/70) =======================q-point: ( 0.29 0.29 0.25)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 1.46e-03 1.46e-03 0.00e+00 0.00e+00 3.09e-04 3.09e-04 3.09e-04 3.09e-04 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 168Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 1.383 ( 9.457 9.457 8.493) 15.843 1.630 ( 6.906 6.906 10.523) 14.357 2.151 ( 5.879 5.879 0.285) 8.319 2.692 ( 3.582 3.582 -4.144) 6.545 2.761 ( -2.013 -2.013 1.349) 3.150 3.152 ( -0.003 -0.003 2.390) 2.390 3.152 ( 3.486 3.486 4.182) 6.465 3.315 ( 3.658 3.658 0.694) 5.220 3.486 ( 4.136 4.136 -3.757) 6.952 3.886 ( 2.506 2.506 -0.028) 3.544 4.192 ( -7.441 -7.441 1.498) 10.629 4.204 ( -3.602 -3.602 5.866) 7.769 4.685 ( -1.513 -1.513 -2.477) 3.273 4.877 ( -11.380 -11.380 -8.406) 18.158 5.836 ( -3.567 -3.567 0.504) 5.069 6.154 ( -10.810 -10.810 1.737) 15.386 6.486 ( -4.343 -4.343 1.254) 6.268 6.686 ( -7.571 -7.571 3.862) 11.382 9.393 ( 6.207 6.207 9.486) 12.924 9.895 ( 7.436 7.436 1.141) 10.577 9.898 ( -0.168 -0.168 -4.465) 4.471 10.868 ( -11.821 -11.821 1.334) 16.771 10.894 ( 9.026 9.026 -8.480) 15.325 11.491 ( -3.959 -3.959 0.206) 5.603 12.331 ( 8.244 8.244 -1.899) 11.813 12.573 ( 3.446 3.446 2.307) 5.391 12.869 ( 5.863 5.863 -0.898) 8.340 13.647 ( -7.935 -7.935 -7.539) 13.519 13.680 ( 0.159 0.159 -1.947) 1.960 13.874 ( -8.311 -8.311 3.853) 12.369 14.076 ( -3.582 -3.582 -1.461) 5.272 14.080 ( -2.647 -2.647 -8.472) 9.263 14.893 ( -1.777 -1.777 -0.568) 2.577 15.211 ( -1.106 -1.106 4.923) 5.166 15.304 ( -4.143 -4.143 3.144) 6.649 15.506 ( -2.246 -2.246 1.773) 3.637 15.659 ( -13.223 -13.223 1.067) 18.731 15.745 ( -6.148 -6.148 -0.225) 8.697 15.964 ( 1.095 1.095 -1.891) 2.444 16.010 ( -0.818 -0.818 -0.953) 1.499 16.447 ( 5.100 5.100 3.646) 8.082 16.632 ( -0.854 -0.854 5.400) 5.534 16.864 ( 1.963 1.963 1.809) 3.314 16.933 ( 0.022 0.022 2.565) 2.565 17.363 ( 1.623 1.623 -1.643) 2.823 17.365 ( 3.746 3.746 -2.701) 5.947 17.470 ( 4.701 4.701 -3.172) 7.366 17.577 ( 3.669 3.669 -7.972) 9.512======================= Grid point 164 (39/70) =======================q-point: ( 0.43 0.29 0.25)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 1.46e-03 1.46e-03 0.00e+00 0.00e+00 3.09e-04 3.09e-04 3.09e-04 3.09e-04 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 294Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 1.603 ( 10.359 8.898 5.574) 14.750 1.729 ( -0.062 6.744 6.943) 9.679 2.267 ( 7.114 10.873 1.631) 13.095 2.478 ( -12.286 12.289 0.905) 17.400 2.955 ( 9.251 -8.947 -2.139) 13.046 3.100 ( -4.682 -5.217 -0.875) 7.064 3.245 ( 4.515 5.864 3.942) 8.385 3.324 ( -2.440 8.024 2.152) 8.659 3.666 ( 12.456 2.114 -2.868) 12.956 3.933 ( -10.902 -1.832 0.930) 11.094 4.061 ( 9.424 -6.421 1.086) 11.455 4.219 ( -0.669 -7.123 3.108) 7.800 4.592 ( -6.244 -5.550 -4.272) 9.383 4.628 ( -8.812 -9.044 -4.843) 13.524 5.795 ( 0.794 -2.740 2.075) 3.528 5.906 ( -10.079 -3.812 2.570) 11.078 6.476 ( 2.134 -8.738 1.993) 9.213 6.552 ( -5.101 -8.955 2.957) 10.721 9.529 ( 7.122 10.584 3.929) 13.348 9.697 ( -9.109 12.756 -0.087) 15.675 10.261 ( 17.349 -8.598 -0.251) 19.364 10.592 ( -14.502 -9.764 0.788) 17.501 11.123 ( 11.721 2.929 -3.491) 12.576 11.348 ( -9.345 -0.352 -0.290) 9.356 12.506 ( 7.541 8.787 -0.332) 11.584 12.605 ( -1.432 8.869 1.585) 9.123 13.059 ( 12.857 0.595 -1.017) 12.911 13.375 ( -16.092 -4.311 -2.503) 16.847 13.708 ( 1.030 -5.177 -1.573) 5.508 13.742 ( -3.444 -8.463 -1.300) 9.229 13.999 ( -0.028 1.861 -6.731) 6.984 14.048 ( -3.316 -2.078 -5.328) 6.611 14.933 ( 6.122 -4.273 -0.685) 7.497 15.113 ( -9.236 -3.312 1.848) 9.984 15.278 ( 2.426 -7.062 3.133) 8.097 15.375 ( -7.263 -3.791 2.116) 8.462 15.544 ( 0.928 -7.799 1.256) 7.954 15.614 ( -5.457 -5.427 0.482) 7.711 15.992 ( 1.174 -0.191 -1.054) 1.590 16.006 ( -0.216 -0.718 -0.806) 1.101 16.535 ( 3.360 3.877 4.570) 6.870 16.593 ( -2.387 2.272 5.331) 6.268 16.917 ( 2.225 -0.814 1.809) 2.981 16.941 ( -0.013 -1.047 1.905) 2.174 17.394 ( 1.322 2.540 -0.949) 3.017 17.406 ( 0.411 2.168 -1.134) 2.481 17.567 ( 3.844 6.332 -5.991) 9.527 17.612 ( -0.308 5.481 -7.561) 9.344======================= Grid point 171 (40/70) =======================q-point: ( 0.43 0.43 0.25)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 1.46e-03 1.46e-03 0.00e+00 0.00e+00 3.09e-04 3.09e-04 3.09e-04 3.09e-04 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 168Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 1.797 ( 8.151 8.151 4.796) 12.486 1.859 ( 3.117 3.117 5.907) 7.370 2.440 ( 6.771 6.771 1.110) 9.640 2.587 ( -4.917 -4.917 1.900) 7.209 2.861 ( 3.435 3.435 -4.808) 6.834 2.978 ( -6.008 -6.008 -4.009) 9.395 3.400 ( 7.667 7.667 7.734) 13.318 3.470 ( 3.320 3.320 5.986) 7.608 3.720 ( 3.089 3.089 -2.287) 4.931 3.857 ( -7.945 -7.945 0.864) 11.269 4.021 ( 7.468 7.468 -0.857) 10.596 4.181 ( 0.905 0.905 1.877) 2.272 4.374 ( -10.043 -10.043 -7.617) 16.117 4.444 ( -9.524 -9.524 -5.099) 14.402 5.747 ( -0.700 -0.700 4.426) 4.535 5.796 ( -5.168 -5.168 4.602) 8.637 6.374 ( -1.096 -1.096 2.066) 2.583 6.411 ( -4.365 -4.365 2.485) 6.655 9.727 ( 8.201 8.201 -1.959) 11.762 9.847 ( -1.260 -1.260 -6.819) 7.048 10.208 ( 5.776 5.776 8.465) 11.763 10.393 ( -9.677 -9.677 5.922) 14.912 11.203 ( 4.631 4.631 -1.167) 6.653 11.298 ( -3.993 -3.993 0.588) 5.677 12.704 ( 9.031 9.031 -0.912) 12.804 12.778 ( 4.638 4.638 0.757) 6.603 13.067 ( 2.348 2.348 -3.272) 4.662 13.225 ( -9.820 -9.820 -3.770) 14.390 13.601 ( -3.411 -3.411 0.471) 4.846 13.610 ( -3.495 -3.495 -0.180) 4.946 14.029 ( 0.969 0.969 -6.130) 6.281 14.040 ( 0.323 0.323 -7.242) 7.256 14.880 ( 0.685 0.685 -1.654) 1.917 14.981 ( -7.999 -7.999 -1.029) 11.359 15.224 ( 1.644 1.644 3.356) 4.082 15.294 ( -4.218 -4.218 2.179) 6.351 15.446 ( -0.720 -0.720 1.358) 1.697 15.497 ( -4.862 -4.862 0.822) 6.925 15.999 ( 0.491 0.491 -0.067) 0.697 16.004 ( 0.012 0.012 -0.047) 0.050 16.591 ( 1.647 1.647 5.896) 6.339 16.610 ( -0.242 -0.242 6.290) 6.299 16.927 ( 0.990 0.990 1.147) 1.810 16.937 ( 0.050 0.050 1.148) 1.150 17.433 ( 1.204 1.204 -0.365) 1.742 17.438 ( 0.740 0.740 -0.435) 1.133 17.669 ( 3.064 3.064 -7.983) 9.083 17.686 ( 1.434 1.434 -8.521) 8.759======================= Grid point 196 (41/70) =======================q-point: ( 0.00 0.00 0.33)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 1.46e-03 1.46e-03 0.00e+00 0.00e+00 3.09e-04 3.09e-04 3.09e-04 3.09e-04 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 70Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 1.531 ( -0.000 0.000 6.841) 6.841 1.531 ( 0.000 -0.000 6.841) 6.841 2.012 ( -0.000 -0.000 3.804) 3.804 2.522 ( 0.000 0.000 1.052) 1.052 2.522 ( 0.000 0.000 1.052) 1.052 3.052 ( -0.000 -0.000 -3.660) 3.660 3.097 ( 0.000 0.000 -0.445) 0.445 3.097 ( 0.000 -0.000 -0.445) 0.445 3.606 ( -0.000 -0.000 13.967) 13.967 3.709 ( 0.000 0.000 1.103) 1.103 4.499 ( -0.000 -0.000 -2.663) 2.663 4.499 ( 0.000 0.000 -2.663) 2.663 4.601 ( -0.000 -0.000 -0.601) 0.601 5.038 ( 0.000 0.000 -9.888) 9.888 6.064 ( 0.000 0.000 -0.947) 0.947 6.786 ( 0.000 0.000 0.576) 0.576 6.786 ( -0.000 0.000 0.576) 0.576 7.158 ( 0.000 0.000 4.833) 4.833 9.482 ( 0.000 0.000 -5.412) 5.412 9.482 ( -0.000 0.000 -5.412) 5.412 10.046 ( -0.000 -0.000 -17.858) 17.858 10.057 ( -0.000 -0.000 33.756) 33.756 11.525 ( 0.000 0.000 -3.508) 3.508 11.525 ( -0.000 0.000 -3.508) 3.508 11.815 ( 0.000 0.000 -0.286) 0.286 12.604 ( 0.000 0.000 -1.163) 1.163 12.604 ( 0.000 0.000 -1.163) 1.163 13.278 ( 0.000 0.000 -15.286) 15.286 13.635 ( -0.000 -0.000 -10.089) 10.089 14.333 ( 0.000 0.000 -1.039) 1.039 14.333 ( -0.000 0.000 -1.039) 1.039 14.669 ( 0.000 0.000 16.022) 16.022 15.226 ( 0.000 0.000 7.175) 7.175 15.329 ( 0.000 0.000 2.617) 2.617 15.329 ( 0.000 0.000 2.617) 2.617 15.774 ( 0.000 0.000 3.707) 3.707 15.780 ( 0.000 0.000 -2.934) 2.934 16.032 ( 0.000 -0.000 -1.111) 1.111 16.032 ( 0.000 0.000 -1.111) 1.111 16.161 ( -0.000 -0.000 3.045) 3.045 16.703 ( 0.000 0.000 -15.307) 15.307 16.742 ( 0.000 0.000 0.770) 0.770 16.742 ( 0.000 0.000 0.770) 0.770 16.975 ( 0.000 0.000 1.095) 1.095 16.975 ( 0.000 0.000 1.095) 1.095 17.006 ( 0.000 0.000 4.338) 4.338 17.246 ( 0.000 0.000 -3.488) 3.488 17.342 ( 0.000 0.000 -3.455) 3.455======================= Grid point 197 (42/70) =======================q-point: ( 0.14 0.00 0.33)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 1.46e-03 1.46e-03 0.00e+00 0.00e+00 3.09e-04 3.09e-04 3.09e-04 3.09e-04 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 172Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 1.496 ( -2.874 0.000 11.599) 11.950 1.590 ( 5.484 0.000 6.664) 8.630 1.958 ( -2.830 0.000 -0.099) 2.832 2.472 ( -4.684 0.000 1.029) 4.796 2.691 ( 12.976 0.000 0.368) 12.981 3.045 ( -0.427 0.000 -1.839) 1.888 3.126 ( 3.100 0.000 0.763) 3.193 3.131 ( 2.350 0.000 -1.090) 2.591 3.570 ( -2.921 0.000 9.994) 10.412 3.748 ( 4.435 0.000 0.757) 4.499 4.513 ( 0.840 0.000 -0.454) 0.955 4.513 ( 1.273 0.000 -2.690) 2.976 4.543 ( -5.584 0.000 0.796) 5.640 5.005 ( -3.254 0.000 -10.444) 10.939 6.015 ( -4.484 0.000 -1.029) 4.600 6.651 ( -12.545 0.000 0.579) 12.558 6.778 ( -0.569 0.000 0.752) 0.943 7.106 ( -4.597 0.000 4.511) 6.440 9.399 ( -5.547 0.000 -1.793) 5.829 9.623 ( 13.099 0.000 -5.400) 14.168 9.942 ( -9.654 0.000 13.790) 16.833 10.227 ( 14.510 0.000 -3.102) 14.838 11.441 ( -7.893 0.000 -3.632) 8.689 11.485 ( -4.094 0.000 0.245) 4.102 11.921 ( 9.648 0.000 -2.628) 9.999 12.574 ( -2.469 0.000 -0.138) 2.472 12.633 ( 3.071 0.000 -0.892) 3.198 13.339 ( 5.609 0.000 -15.349) 16.342 13.638 ( 0.449 0.000 -9.043) 9.054 14.207 ( -11.794 0.000 -0.889) 11.827 14.348 ( 0.552 0.000 -0.076) 0.558 14.538 ( -10.880 0.000 12.135) 16.298 15.155 ( -5.996 0.000 6.762) 9.037 15.340 ( 1.219 0.000 2.525) 2.804 15.377 ( 3.118 0.000 4.285) 5.299 15.731 ( -3.954 0.000 3.420) 5.228 15.805 ( 2.570 0.000 -3.673) 4.483 15.965 ( -5.789 0.000 -0.831) 5.848 16.034 ( -0.051 0.000 -1.162) 1.163 16.221 ( 4.920 0.000 2.915) 5.719 16.441 ( -16.821 0.000 -7.648) 18.477 16.694 ( -3.766 0.000 1.731) 4.144 16.846 ( 6.877 0.000 0.206) 6.880 16.978 ( 0.900 0.000 1.481) 1.733 17.062 ( 3.642 0.000 2.297) 4.306 17.115 ( 8.405 0.000 -3.509) 9.108 17.253 ( 0.841 0.000 -3.228) 3.335 17.351 ( 0.807 0.000 -3.360) 3.456======================= Grid point 198 (43/70) =======================q-point: ( 0.29 0.00 0.33)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 1.46e-03 1.46e-03 0.00e+00 0.00e+00 3.09e-04 3.09e-04 3.09e-04 3.09e-04 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 172Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 1.472 ( 2.114 0.000 14.373) 14.527 1.745 ( 9.056 0.000 6.093) 10.915 1.905 ( -3.426 0.000 -1.595) 3.779 2.339 ( -7.881 0.000 1.754) 8.074 2.963 ( 12.125 0.000 -0.653) 12.142 3.044 ( 0.494 0.000 -0.778) 0.921 3.156 ( -0.445 0.000 -0.073) 0.450 3.245 ( 8.261 0.000 2.974) 8.780 3.515 ( -1.409 0.000 2.146) 2.568 3.925 ( 12.872 0.000 -0.232) 12.874 4.356 ( -12.616 0.000 1.603) 12.718 4.535 ( 1.572 0.000 1.952) 2.506 4.537 ( 0.378 0.000 -2.613) 2.641 4.899 ( -6.947 0.000 -8.944) 11.325 5.897 ( -6.143 0.000 -1.082) 6.237 6.306 ( -19.241 0.000 0.501) 19.248 6.776 ( 0.682 0.000 1.353) 1.515 6.993 ( -5.711 0.000 3.547) 6.723 9.318 ( -1.575 0.000 2.604) 3.043 9.707 ( -11.798 0.000 11.153) 16.235 9.987 ( 20.869 0.000 -5.289) 21.529 10.566 ( 16.922 0.000 -6.675) 18.191 11.210 ( -14.101 0.000 -3.951) 14.644 11.359 ( -7.887 0.000 -0.427) 7.898 12.162 ( 12.179 0.000 -0.740) 12.201 12.526 ( -1.811 0.000 2.639) 3.201 12.751 ( 8.861 0.000 -0.345) 8.868 13.493 ( 8.515 0.000 -16.546) 18.609 13.670 ( 3.374 0.000 -4.915) 5.962 13.868 ( -20.033 0.000 -0.538) 20.040 14.240 ( -12.844 0.000 7.308) 14.777 14.342 ( -6.354 0.000 0.263) 6.359 15.037 ( -3.493 0.000 4.292) 5.533 15.387 ( 3.516 0.000 2.187) 4.141 15.404 ( -2.223 0.000 3.973) 4.553 15.630 ( -4.146 0.000 2.832) 5.021 15.814 ( -8.250 0.000 -0.223) 8.253 15.869 ( 1.946 0.000 -3.439) 3.951 16.002 ( -4.002 0.000 -1.161) 4.167 16.136 ( -8.854 0.000 -3.711) 9.600 16.337 ( 5.772 0.000 2.802) 6.416 16.612 ( -3.907 0.000 2.538) 4.659 17.009 ( 2.024 0.000 0.881) 2.207 17.018 ( 8.986 0.000 1.158) 9.060 17.112 ( 0.784 0.000 0.255) 0.824 17.249 ( 4.038 0.000 -3.060) 5.067 17.289 ( 2.630 0.000 -2.479) 3.614 17.371 ( 0.890 0.000 -3.037) 3.164======================= Grid point 199 (44/70) =======================q-point: ( 0.43 0.00 0.33)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 1.46e-03 1.46e-03 0.00e+00 0.00e+00 3.09e-04 3.09e-04 3.09e-04 3.09e-04 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 172Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 1.595 ( 8.804 0.000 9.636) 13.052 1.784 ( -8.223 0.000 2.984) 8.748 1.948 ( 10.159 0.000 5.005) 11.325 2.155 ( -9.614 0.000 3.375) 10.190 3.070 ( 2.012 0.000 -0.185) 2.020 3.120 ( -2.514 0.000 0.246) 2.526 3.182 ( 9.004 0.000 -0.080) 9.005 3.322 ( -3.487 0.000 2.475) 4.276 3.646 ( 15.510 0.000 -2.191) 15.664 4.024 ( -18.618 0.000 -0.233) 18.620 4.240 ( 15.571 0.000 -1.135) 15.612 4.485 ( -6.759 0.000 -2.098) 7.077 4.600 ( 4.987 0.000 0.731) 5.041 4.738 ( -7.849 0.000 -3.731) 8.691 5.811 ( -0.418 0.000 -0.719) 0.832 5.942 ( -13.376 0.000 0.050) 13.376 6.811 ( 2.715 0.000 1.932) 3.332 6.886 ( -4.451 0.000 2.542) 5.125 9.345 ( 4.159 0.000 5.907) 7.224 9.485 ( -9.108 0.000 8.555) 12.496 10.441 ( 21.919 0.000 -4.950) 22.471 10.867 ( -18.777 0.000 -4.427) 19.292 10.897 ( 14.528 0.000 -6.988) 16.121 11.162 ( -11.095 0.000 -4.319) 11.906 12.380 ( 8.116 0.000 2.535) 8.503 12.488 ( -2.667 0.000 4.444) 5.183 13.015 ( 16.621 0.000 -0.028) 16.621 13.422 ( -21.738 0.000 -0.162) 21.739 13.662 ( 8.037 0.000 -12.964) 15.253 13.778 ( 2.709 0.000 -3.011) 4.050 14.006 ( -4.369 0.000 1.018) 4.486 14.152 ( -11.339 0.000 0.444) 11.348 15.056 ( 5.325 0.000 1.914) 5.659 15.238 ( -11.029 0.000 1.309) 11.106 15.489 ( 6.248 0.000 1.540) 6.435 15.640 ( -8.140 0.000 0.665) 8.167 15.645 ( 4.708 0.000 2.936) 5.549 15.777 ( -7.464 0.000 1.317) 7.579 16.001 ( 2.896 0.000 -2.886) 4.088 16.055 ( -2.286 0.000 -2.751) 3.576 16.446 ( 4.679 0.000 2.726) 5.416 16.533 ( -3.843 0.000 2.732) 4.715 17.056 ( 2.353 0.000 0.124) 2.356 17.100 ( -1.638 0.000 -0.364) 1.678 17.187 ( 6.645 0.000 0.740) 6.686 17.275 ( -1.583 0.000 -0.935) 1.838 17.346 ( 2.404 0.000 -2.344) 3.358 17.377 ( -0.501 0.000 -2.635) 2.682======================= Grid point 204 (45/70) =======================q-point: ( 0.14 0.14 0.33)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 1.46e-03 1.46e-03 0.00e+00 0.00e+00 3.09e-04 3.09e-04 3.09e-04 3.09e-04 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 172Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 1.504 ( -1.122 -1.122 14.182) 14.270 1.594 ( 3.038 3.038 6.141) 7.494 1.962 ( 1.275 1.275 -2.049) 2.729 2.541 ( 1.209 1.209 0.100) 1.713 2.706 ( 4.994 4.994 0.499) 7.080 3.074 ( 1.845 1.845 -0.695) 2.700 3.116 ( 1.540 1.540 0.398) 2.214 3.184 ( 3.202 3.202 -0.145) 4.530 3.527 ( -3.498 -3.498 6.956) 8.535 3.767 ( 2.556 2.556 0.592) 3.663 4.443 ( -3.016 -3.016 0.152) 4.267 4.485 ( -4.276 -4.276 1.011) 6.132 4.602 ( 2.997 2.997 -0.683) 4.294 4.970 ( -3.498 -3.498 -10.854) 11.929 5.977 ( -3.572 -3.572 -1.020) 5.154 6.595 ( -8.475 -8.475 0.678) 12.005 6.699 ( -3.907 -3.907 0.882) 5.595 7.047 ( -5.243 -5.243 4.254) 8.548 9.452 ( -0.571 -0.571 -0.582) 0.995 9.595 ( 5.703 5.703 -2.014) 8.313 10.022 ( -2.122 -2.122 19.959) 20.184 10.241 ( 8.901 8.901 -15.672) 20.101 11.329 ( -8.051 -8.051 2.017) 11.563 11.533 ( -0.048 -0.048 -3.113) 3.114 11.975 ( 6.314 6.314 -3.208) 9.489 12.566 ( -0.606 -0.606 0.922) 1.258 12.662 ( 2.980 2.980 -0.900) 4.310 13.377 ( 3.603 3.603 -15.751) 16.554 13.634 ( -0.166 -0.166 -7.603) 7.607 14.215 ( -5.193 -5.193 -0.790) 7.386 14.254 ( -3.768 -3.768 -0.490) 5.351 14.423 ( -10.027 -10.027 10.585) 17.695 15.096 ( -5.182 -5.182 5.873) 9.391 15.324 ( -0.322 -0.322 2.950) 2.985 15.416 ( 1.911 1.911 4.596) 5.331 15.691 ( -3.555 -3.555 3.129) 5.922 15.825 ( 2.121 2.121 -3.812) 4.851 15.944 ( -3.816 -3.816 -1.011) 5.491 15.995 ( -1.700 -1.700 -0.810) 2.537 16.272 ( -13.539 -13.539 -6.152) 20.111 16.280 ( 4.959 4.959 2.871) 7.578 16.752 ( -0.650 -0.650 2.501) 2.665 16.799 ( 2.384 2.384 1.252) 3.596 16.981 ( 0.216 0.216 1.801) 1.826 17.117 ( 4.620 4.620 0.996) 6.608 17.208 ( 6.201 6.201 -4.588) 9.898 17.261 ( 0.877 0.877 -3.010) 3.256 17.362 ( 1.016 1.016 -3.419) 3.709======================= Grid point 205 (46/70) =======================q-point: ( 0.29 0.14 0.33)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 1.46e-03 1.46e-03 0.00e+00 0.00e+00 3.09e-04 3.09e-04 3.09e-04 3.09e-04 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 295Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 1.497 ( 2.466 2.099 13.393) 13.779 1.708 ( 6.038 -0.452 4.818) 7.737 2.003 ( 2.223 7.250 -0.900) 7.636 2.450 ( -7.655 9.453 1.046) 12.208 2.900 ( 10.480 -5.583 -0.647) 11.892 3.092 ( 0.889 4.482 0.132) 4.571 3.211 ( 2.757 3.990 0.252) 4.856 3.241 ( 4.712 0.399 2.823) 5.507 3.466 ( -0.766 -4.047 0.404) 4.139 3.898 ( 10.686 -2.137 -0.161) 10.899 4.308 ( -11.076 -3.319 2.174) 11.765 4.429 ( -0.356 -5.814 1.982) 6.153 4.630 ( -0.479 3.036 -1.424) 3.387 4.855 ( -7.474 -4.301 -9.141) 12.566 5.883 ( -4.768 -1.419 -0.823) 5.043 6.291 ( -17.948 -1.755 0.729) 18.048 6.678 ( 0.753 -8.522 1.495) 8.685 6.918 ( -6.476 -6.656 3.487) 9.920 9.401 ( -1.340 6.304 2.140) 6.791 9.724 ( -4.319 3.633 7.429) 9.330 10.013 ( 12.477 -0.576 1.013) 12.531 10.543 ( 16.046 1.453 -10.922) 19.464 11.122 ( -11.417 -7.591 2.023) 13.859 11.443 ( -7.992 5.258 -3.078) 10.049 12.179 ( 11.786 2.338 -1.391) 12.096 12.553 ( -0.603 2.645 2.864) 3.945 12.777 ( 8.599 2.343 -0.418) 8.922 13.473 ( 4.405 -1.643 -16.686) 17.335 13.652 ( 2.782 -1.192 -2.877) 4.176 13.921 ( -17.741 3.947 -1.564) 18.242 14.169 ( -12.370 -6.593 6.475) 15.440 14.243 ( -3.641 -9.029 -0.301) 9.740 14.993 ( -2.950 -4.047 3.388) 6.046 15.329 ( -0.013 -2.697 3.450) 4.379 15.429 ( -0.736 -0.634 3.176) 3.321 15.592 ( -5.466 -2.686 2.321) 6.518 15.813 ( -7.112 -1.003 -0.464) 7.197 15.885 ( -0.327 0.665 -2.228) 2.348 15.915 ( -5.975 -8.394 -2.220) 10.540 16.045 ( -3.557 -5.769 -2.744) 7.312 16.397 ( 5.795 5.084 2.884) 8.231 16.672 ( -4.093 4.703 3.197) 7.006 16.928 ( 6.102 -4.141 2.071) 7.660 17.000 ( 1.573 -1.439 1.768) 2.770 17.205 ( 3.584 5.910 -0.928) 6.974 17.291 ( 2.267 1.839 -2.469) 3.823 17.322 ( 4.001 4.048 -3.885) 6.891 17.388 ( 1.281 1.690 -3.593) 4.173======================= Grid point 206 (47/70) =======================q-point: ( 0.43 0.14 0.33)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 1.46e-03 1.46e-03 0.00e+00 0.00e+00 3.09e-04 3.09e-04 3.09e-04 3.09e-04 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 295Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 1.615 ( 7.799 2.298 8.188) 11.538 1.751 ( -3.341 -0.095 3.467) 4.815 2.088 ( 7.017 10.355 3.407) 12.964 2.268 ( -9.377 9.826 2.955) 13.900 3.077 ( 5.499 -3.498 -0.872) 6.575 3.128 ( 1.517 1.833 -0.119) 2.382 3.200 ( 0.453 4.027 0.991) 4.172 3.278 ( -3.432 -3.202 1.843) 5.043 3.628 ( 15.875 -1.282 -1.843) 16.033 3.995 ( -17.004 -2.319 0.226) 17.163 4.190 ( 14.234 -4.454 -0.456) 14.921 4.413 ( -4.305 -5.916 0.356) 7.326 4.600 ( -0.143 -1.295 -1.549) 2.023 4.689 ( -7.368 -4.661 -3.853) 9.532 5.823 ( 0.412 0.779 -0.274) 0.922 5.952 ( -12.436 0.711 0.471) 12.465 6.717 ( 2.947 -8.417 2.100) 9.162 6.798 ( -4.895 -7.823 2.664) 9.605 9.426 ( 3.839 6.843 4.431) 9.011 9.555 ( -8.247 6.275 6.728) 12.356 10.387 ( 19.233 -4.945 -2.024) 19.961 10.719 ( -8.295 -6.105 -4.787) 11.357 10.990 ( 7.273 2.337 -3.744) 8.508 11.231 ( -11.903 5.616 -4.862) 14.031 12.404 ( 8.866 2.549 1.747) 9.389 12.525 ( -2.943 3.626 3.777) 6.006 13.031 ( 15.876 1.194 -0.039) 15.921 13.395 ( -16.058 -2.918 -2.524) 16.515 13.682 ( 1.003 1.837 -9.930) 10.148 13.747 ( 1.938 -2.699 -2.929) 4.429 13.961 ( -2.993 -3.893 0.256) 4.918 14.095 ( -9.725 -5.122 -0.179) 10.993 15.023 ( 5.936 -3.222 1.286) 6.875 15.211 ( -10.607 -2.390 1.427) 10.966 15.448 ( 3.556 -3.871 1.405) 5.441 15.521 ( -2.342 -6.355 2.274) 7.144 15.694 ( -2.671 -0.569 1.084) 2.938 15.732 ( -5.450 -5.573 1.359) 7.913 15.967 ( 2.914 -1.459 -2.671) 4.214 16.012 ( -1.463 -2.668 -2.193) 3.751 16.506 ( 4.624 5.043 3.008) 7.474 16.592 ( -3.824 4.879 3.223) 6.987 17.010 ( 2.167 -3.446 1.735) 4.425 17.029 ( 0.486 -3.463 1.392) 3.764 17.278 ( 3.443 5.424 -1.331) 6.561 17.322 ( -0.159 2.994 -1.664) 3.429 17.380 ( 1.871 3.350 -3.185) 4.987 17.402 ( -0.176 2.511 -3.520) 4.327======================= Grid point 212 (48/70) =======================q-point: ( 0.29 0.29 0.33)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 1.46e-03 1.46e-03 0.00e+00 0.00e+00 3.09e-04 3.09e-04 3.09e-04 3.09e-04 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 172Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 1.563 ( 4.925 4.925 9.649) 11.901 1.765 ( 4.611 4.611 3.084) 7.214 2.158 ( 7.166 7.166 0.263) 10.138 2.645 ( 3.849 3.849 -0.109) 5.445 2.776 ( -1.611 -1.611 0.236) 2.291 3.190 ( -2.157 -2.157 1.328) 3.327 3.224 ( 5.638 5.638 3.236) 8.605 3.337 ( 4.186 4.186 1.168) 6.034 3.411 ( 1.873 1.873 -3.699) 4.550 3.886 ( 2.753 2.753 -0.015) 3.893 4.231 ( -7.127 -7.127 2.741) 10.445 4.298 ( -3.806 -3.806 3.798) 6.587 4.636 ( -2.726 -2.726 -2.459) 4.573 4.715 ( -9.109 -9.109 -8.150) 15.244 5.842 ( -2.130 -2.130 0.149) 3.017 6.184 ( -9.944 -9.944 1.273) 14.120 6.519 ( -3.909 -3.909 1.936) 5.857 6.755 ( -8.150 -8.150 3.138) 11.945 9.497 ( 2.988 2.988 0.847) 4.309 9.876 ( -4.362 -4.362 2.236) 6.562 9.950 ( 10.769 10.769 4.616) 15.914 10.711 ( 12.693 12.693 -10.157) 20.625 10.922 ( -10.730 -10.730 4.392) 15.798 11.478 ( -2.967 -2.967 -1.374) 4.415 12.294 ( 8.805 8.805 -1.913) 12.598 12.625 ( 3.477 3.477 3.210) 5.872 12.854 ( 5.666 5.666 -0.634) 8.039 13.426 ( -3.382 -3.382 -14.150) 14.937 13.648 ( 1.300 1.300 -1.458) 2.347 13.944 ( -11.193 -11.193 3.087) 16.128 13.976 ( -4.981 -4.981 -2.736) 7.557 14.054 ( -5.682 -5.682 -0.684) 8.064 14.903 ( -3.156 -3.156 1.467) 4.698 15.295 ( -0.948 -0.948 3.721) 3.955 15.361 ( -5.608 -5.608 2.734) 8.389 15.542 ( -2.879 -2.879 1.809) 4.455 15.646 ( -12.758 -12.758 -2.234) 18.180 15.736 ( -5.862 -5.862 -0.709) 8.320 15.928 ( 2.314 2.314 -1.722) 3.698 15.992 ( -0.236 -0.236 -0.867) 0.929 16.516 ( 5.750 5.750 3.263) 8.762 16.736 ( -0.150 -0.150 5.038) 5.043 16.897 ( 1.901 1.901 1.456) 3.057 16.983 ( -0.238 -0.238 2.481) 2.503 17.314 ( 4.141 4.141 -2.269) 6.281 17.330 ( 2.353 2.353 -1.722) 3.747 17.408 ( 3.388 3.388 -3.492) 5.928 17.438 ( 2.751 2.751 -5.835) 7.013======================= Grid point 213 (49/70) =======================q-point: ( 0.43 0.29 0.33)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 1.46e-03 1.46e-03 0.00e+00 0.00e+00 3.09e-04 3.09e-04 3.09e-04 3.09e-04 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 295Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 1.702 ( 7.532 6.160 4.655) 10.787 1.813 ( -1.657 5.329 1.748) 5.848 2.309 ( 8.220 9.851 2.236) 13.024 2.505 ( -10.038 11.472 1.805) 15.350 2.926 ( 8.875 -9.086 -0.648) 12.718 3.086 ( -6.595 -6.866 -0.268) 9.524 3.314 ( 2.888 9.259 2.500) 10.016 3.363 ( -1.222 9.369 1.311) 9.539 3.614 ( 15.530 0.232 -2.129) 15.677 3.946 ( -12.310 -2.076 0.604) 12.499 4.081 ( 8.615 -5.557 0.965) 10.297 4.272 ( -3.360 -6.665 2.322) 7.817 4.508 ( -5.746 -8.660 -4.147) 11.190 4.548 ( -6.172 -8.249 -3.438) 10.861 5.827 ( 1.761 -0.487 1.257) 2.218 5.947 ( -9.934 -1.912 1.706) 10.259 6.519 ( 2.696 -8.732 2.294) 9.422 6.608 ( -5.752 -9.229 2.643) 11.192 9.568 ( 4.557 5.755 -0.010) 7.340 9.699 ( -8.092 5.542 0.374) 9.815 10.296 ( 17.468 -1.326 3.844) 17.935 10.631 ( -14.503 -3.394 3.053) 15.204 11.044 ( 15.158 4.191 -4.555) 16.374 11.325 ( -11.140 2.249 -1.992) 11.538 12.502 ( 9.744 7.094 -0.137) 12.054 12.642 ( -2.929 7.573 2.293) 8.438 13.040 ( 12.197 -1.021 -0.878) 12.271 13.297 ( -10.126 -6.396 -5.538) 13.195 13.678 ( -0.343 -3.195 -1.479) 3.537 13.705 ( -6.324 -2.133 -2.367) 7.082 13.889 ( -0.038 -1.101 -3.803) 3.959 13.972 ( -5.046 -5.500 -2.889) 8.004 14.926 ( 6.093 -5.585 -0.086) 8.266 15.135 ( -12.479 -5.871 0.363) 13.796 15.334 ( 2.354 -5.720 2.602) 6.710 15.411 ( -5.457 -4.250 1.634) 7.107 15.563 ( 0.796 -8.006 0.653) 8.072 15.619 ( -4.574 -5.705 0.039) 7.312 15.972 ( 1.615 1.270 -0.943) 2.261 15.991 ( -0.306 0.414 -0.694) 0.865 16.620 ( 4.210 5.214 3.962) 7.785 16.693 ( -2.979 3.946 4.756) 6.861 16.953 ( 2.275 -1.540 1.835) 3.304 16.980 ( -0.419 -1.462 2.101) 2.594 17.371 ( 1.745 3.361 -1.452) 4.056 17.378 ( 1.248 2.635 -1.599) 3.325 17.461 ( 1.786 3.882 -4.703) 6.354 17.476 ( 0.533 3.781 -6.172) 7.257======================= Grid point 220 (50/70) =======================q-point: ( 0.43 0.43 0.33)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 1.46e-03 1.46e-03 0.00e+00 0.00e+00 3.09e-04 3.09e-04 3.09e-04 3.09e-04 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 172Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 1.847 ( 6.537 6.537 0.690) 9.271 1.907 ( 1.725 1.725 -0.696) 2.537 2.474 ( 6.786 6.786 2.099) 9.824 2.618 ( -4.665 -4.665 1.182) 6.702 2.822 ( 3.427 3.427 0.576) 4.881 2.942 ( -6.413 -6.413 0.089) 9.069 3.534 ( 7.458 7.458 4.696) 11.545 3.563 ( 7.965 7.965 3.927) 11.929 3.650 ( 5.461 5.461 -4.544) 8.961 3.880 ( -9.177 -9.177 1.983) 13.128 4.006 ( 4.503 4.503 -0.622) 6.398 4.211 ( -0.563 -0.563 1.234) 1.469 4.255 ( -11.164 -11.164 -4.379) 16.384 4.363 ( -9.264 -9.264 -3.296) 13.510 5.820 ( 0.573 0.573 3.030) 3.137 5.872 ( -4.197 -4.197 3.213) 6.749 6.415 ( -1.091 -1.091 2.030) 2.550 6.457 ( -4.833 -4.833 2.185) 7.175 9.660 ( 3.548 3.548 -4.436) 6.697 9.725 ( -2.241 -2.241 -5.452) 6.306 10.379 ( 7.740 7.740 8.745) 14.010 10.536 ( -6.315 -6.315 8.010) 11.996 11.174 ( 7.501 7.501 -1.878) 10.773 11.305 ( -4.151 -4.151 0.086) 5.871 12.685 ( 9.586 9.586 -1.061) 13.598 12.795 ( 3.392 3.392 1.035) 4.907 12.998 ( 0.092 0.092 -3.576) 3.578 13.135 ( -8.982 -8.982 -5.223) 13.734 13.615 ( -2.408 -2.408 0.689) 3.475 13.618 ( -3.389 -3.389 1.416) 4.997 13.908 ( 0.749 0.749 -6.194) 6.284 13.912 ( -0.191 -0.191 -5.805) 5.811 14.851 ( 0.078 0.078 -1.301) 1.306 14.957 ( -9.138 -9.138 -1.358) 12.995 15.282 ( 0.530 0.530 2.520) 2.629 15.329 ( -3.553 -3.553 1.425) 5.223 15.471 ( -0.735 -0.735 1.200) 1.588 15.510 ( -4.056 -4.056 0.559) 5.763 15.997 ( 0.867 0.867 -0.109) 1.231 16.003 ( 0.291 0.291 -0.066) 0.417 16.704 ( 2.732 2.732 5.394) 6.635 16.733 ( -0.013 -0.013 6.077) 6.077 16.948 ( 0.607 0.607 0.934) 1.269 16.961 ( -0.587 -0.587 1.341) 1.577 17.420 ( 1.427 1.427 -0.913) 2.215 17.423 ( 1.229 1.229 -1.148) 2.083 17.524 ( 1.834 1.834 -6.612) 7.102 17.531 ( 1.213 1.213 -7.148) 7.351======================= Grid point 245 (51/70) =======================q-point: ( 0.00 0.00 0.42)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 1.46e-03 1.46e-03 0.00e+00 0.00e+00 3.09e-04 3.09e-04 3.09e-04 3.09e-04 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 60Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 1.581 ( 0.000 0.000 -0.332) 0.332 1.581 ( 0.000 -0.000 -0.332) 0.332 2.029 ( -0.000 -0.000 -0.756) 0.756 2.600 ( -0.000 -0.000 5.514) 5.514 2.600 ( 0.000 0.000 5.514) 5.514 2.994 ( 0.000 0.000 -2.155) 2.155 3.069 ( 0.000 0.000 -2.145) 2.145 3.069 ( 0.000 -0.000 -2.145) 2.145 3.725 ( 0.000 0.000 0.542) 0.542 3.873 ( 0.000 0.000 11.723) 11.723 4.454 ( -0.000 0.000 -1.772) 1.772 4.454 ( 0.000 -0.000 -1.772) 1.772 4.575 ( 0.000 0.000 -1.932) 1.932 4.893 ( 0.000 0.000 -5.059) 5.059 6.050 ( 0.000 0.000 -0.491) 0.491 6.796 ( 0.000 -0.000 0.402) 0.402 6.796 ( -0.000 0.000 0.402) 0.402 7.240 ( -0.000 -0.000 3.264) 3.264 9.403 ( 0.000 0.000 -2.660) 2.660 9.403 ( 0.000 0.000 -2.660) 2.660 9.761 ( 0.000 0.000 -10.762) 10.762 10.647 ( 0.000 0.000 25.176) 25.176 11.464 ( 0.000 0.000 -2.499) 2.499 11.464 ( -0.000 0.000 -2.499) 2.499 11.808 ( 0.000 0.000 -0.374) 0.374 12.585 ( 0.000 0.000 -0.789) 0.789 12.585 ( 0.000 0.000 -0.789) 0.789 12.915 ( 0.000 0.000 -18.400) 18.400 13.535 ( 0.000 0.000 -2.200) 2.200 14.317 ( 0.000 -0.000 -0.610) 0.610 14.317 ( -0.000 0.000 -0.610) 0.610 14.908 ( -0.000 -0.000 8.304) 8.304 15.361 ( 0.000 0.000 5.149) 5.149 15.376 ( -0.000 0.000 2.009) 2.009 15.376 ( 0.000 0.000 2.009) 2.009 15.784 ( 0.000 0.000 4.698) 4.698 15.829 ( 0.000 0.000 1.924) 1.924 16.010 ( 0.000 -0.000 -1.008) 1.008 16.010 ( 0.000 0.000 -1.008) 1.008 16.211 ( 0.000 0.000 1.967) 1.967 16.396 ( 0.000 0.000 -15.745) 15.745 16.755 ( 0.000 0.000 0.481) 0.481 16.755 ( -0.000 -0.000 0.481) 0.481 16.992 ( -0.000 -0.000 0.628) 0.628 16.992 ( 0.000 0.000 0.628) 0.628 17.093 ( -0.000 -0.000 4.561) 4.561 17.189 ( 0.000 0.000 -2.223) 2.223 17.269 ( 0.000 0.000 -4.050) 4.050======================= Grid point 246 (52/70) =======================q-point: ( 0.14 0.00 0.42)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 1.46e-03 1.46e-03 0.00e+00 0.00e+00 3.09e-04 3.09e-04 3.09e-04 3.09e-04 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 168Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 1.620 ( 3.231 0.000 1.925) 3.761 1.643 ( 5.783 0.000 0.030) 5.783 1.957 ( -4.924 0.000 0.473) 4.946 2.536 ( -5.484 0.000 4.362) 7.007 2.727 ( 10.295 0.000 2.923) 10.702 3.022 ( 1.312 0.000 -0.173) 1.323 3.096 ( 2.845 0.000 -2.532) 3.809 3.116 ( 4.615 0.000 -1.426) 4.831 3.752 ( -9.407 0.000 7.429) 11.987 3.759 ( 3.880 0.000 0.367) 3.897 4.469 ( 1.297 0.000 -1.747) 2.176 4.514 ( 1.484 0.000 0.455) 1.552 4.547 ( -0.994 0.000 -0.114) 1.001 4.842 ( -4.433 0.000 -6.139) 7.572 6.000 ( -4.585 0.000 -0.542) 4.617 6.661 ( -12.567 0.000 0.391) 12.573 6.791 ( -0.177 0.000 0.562) 0.589 7.180 ( -5.342 0.000 2.828) 6.044 9.378 ( -1.357 0.000 0.074) 1.359 9.544 ( 13.067 0.000 -2.702) 13.343 9.834 ( 4.458 0.000 -10.196) 11.128 10.525 ( -7.240 0.000 17.377) 18.825 11.378 ( -8.024 0.000 -2.537) 8.415 11.533 ( -1.301 0.000 5.428) 5.582 11.850 ( 9.059 0.000 -5.177) 10.434 12.584 ( 0.239 0.000 1.615) 1.632 12.618 ( 3.474 0.000 -0.604) 3.526 12.979 ( 5.780 0.000 -18.373) 19.261 13.552 ( 1.816 0.000 -1.883) 2.616 14.193 ( -11.573 0.000 -0.515) 11.585 14.339 ( 1.539 0.000 -0.450) 1.603 14.721 ( -14.888 0.000 6.204) 16.128 15.290 ( -6.611 0.000 5.671) 8.710 15.385 ( 1.008 0.000 1.910) 2.159 15.471 ( 5.156 0.000 5.130) 7.274 15.762 ( -0.590 0.000 0.109) 0.600 15.783 ( -4.309 0.000 1.781) 4.662 15.947 ( -5.454 0.000 -0.845) 5.519 16.013 ( -0.038 0.000 -0.846) 0.847 16.246 ( -11.504 0.000 -11.316) 16.136 16.269 ( 4.819 0.000 1.886) 5.175 16.720 ( -2.957 0.000 0.864) 3.080 16.848 ( 7.755 0.000 0.140) 7.756 17.000 ( 0.825 0.000 0.740) 1.109 17.079 ( 6.722 0.000 -0.744) 6.763 17.118 ( 1.498 0.000 3.309) 3.632 17.201 ( 1.465 0.000 -1.879) 2.383 17.281 ( 1.132 0.000 -3.819) 3.983======================= Grid point 247 (53/70) =======================q-point: ( 0.29 0.00 0.42)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 1.46e-03 1.46e-03 0.00e+00 0.00e+00 3.09e-04 3.09e-04 3.09e-04 3.09e-04 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 168Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 1.691 ( 3.358 0.000 7.248) 7.988 1.805 ( 9.327 0.000 0.839) 9.364 1.883 ( -2.008 0.000 -0.136) 2.012 2.394 ( -7.909 0.000 3.175) 8.522 2.959 ( 11.201 0.000 0.286) 11.204 3.041 ( 0.987 0.000 0.407) 1.067 3.145 ( 0.784 0.000 -0.896) 1.191 3.270 ( 10.403 0.000 -0.045) 10.403 3.556 ( -8.511 0.000 1.690) 8.678 3.921 ( 12.089 0.000 -0.226) 12.091 4.372 ( -12.838 0.000 0.290) 12.841 4.495 ( 0.597 0.000 -1.620) 1.726 4.580 ( 1.040 0.000 2.747) 2.937 4.747 ( -3.981 0.000 -6.527) 7.645 5.880 ( -6.074 0.000 -0.578) 6.101 6.314 ( -19.419 0.000 0.311) 19.421 6.801 ( 1.288 0.000 1.077) 1.679 7.048 ( -6.631 0.000 1.972) 6.918 9.379 ( 1.841 0.000 3.722) 4.152 9.815 ( -6.973 0.000 -0.222) 6.977 9.908 ( 20.922 0.000 -2.770) 21.105 10.524 ( 8.134 0.000 1.708) 8.311 11.144 ( -14.297 0.000 -2.602) 14.532 11.361 ( -12.263 0.000 0.623) 12.279 12.146 ( 15.387 0.000 -0.780) 15.407 12.601 ( 1.006 0.000 5.381) 5.474 12.745 ( 9.271 0.000 -0.244) 9.274 13.145 ( 10.534 0.000 -16.957) 19.963 13.625 ( 5.496 0.000 -1.180) 5.622 13.860 ( -19.727 0.000 -0.299) 19.730 14.326 ( -5.686 0.000 1.155) 5.803 14.370 ( -16.712 0.000 2.849) 16.953 15.131 ( -6.489 0.000 4.618) 7.964 15.426 ( 3.026 0.000 1.575) 3.412 15.472 ( -6.846 0.000 2.828) 7.407 15.675 ( -3.213 0.000 1.889) 3.727 15.807 ( -7.572 0.000 -0.418) 7.584 15.808 ( 3.647 0.000 -2.729) 4.555 15.976 ( -4.709 0.000 -1.413) 4.916 16.052 ( -4.097 0.000 -4.080) 5.782 16.382 ( 5.612 0.000 1.744) 5.876 16.650 ( -3.562 0.000 1.278) 3.785 17.025 ( 1.595 0.000 0.651) 1.723 17.034 ( 9.262 0.000 0.540) 9.278 17.126 ( -0.626 0.000 1.029) 1.205 17.210 ( 5.013 0.000 -1.084) 5.128 17.252 ( 2.956 0.000 -1.138) 3.167 17.311 ( 1.506 0.000 -2.990) 3.348======================= Grid point 248 (54/70) =======================q-point: ( 0.43 0.00 0.42)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 1.46e-03 1.46e-03 0.00e+00 0.00e+00 3.09e-04 3.09e-04 3.09e-04 3.09e-04 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 168Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 1.766 ( 4.003 0.000 7.145) 8.190 1.842 ( -2.792 0.000 2.523) 3.763 2.011 ( 10.146 0.000 1.713) 10.290 2.215 ( -9.336 0.000 2.461) 9.655 3.074 ( 2.195 0.000 0.435) 2.238 3.124 ( -2.284 0.000 0.139) 2.289 3.175 ( 9.532 0.000 -0.496) 9.545 3.352 ( -7.201 0.000 0.660) 7.231 3.603 ( 17.181 0.000 -1.839) 17.279 4.013 ( -20.303 0.000 -0.629) 20.313 4.221 ( 14.894 0.000 -0.754) 14.913 4.451 ( -6.125 0.000 -1.279) 6.257 4.609 ( 2.208 0.000 0.356) 2.236 4.671 ( -3.511 0.000 -2.828) 4.508 5.800 ( 0.049 0.000 -0.386) 0.389 5.943 ( -13.916 0.000 0.031) 13.916 6.846 ( 2.990 0.000 1.415) 3.308 6.926 ( -4.876 0.000 1.500) 5.101 9.462 ( 6.125 0.000 5.571) 8.279 9.627 ( -9.417 0.000 5.176) 10.745 10.365 ( 22.131 0.000 -2.764) 22.303 10.777 ( 14.326 0.000 -4.756) 15.095 10.796 ( -19.039 0.000 -2.681) 19.227 11.079 ( -14.411 0.000 -3.732) 14.886 12.418 ( 10.595 0.000 1.277) 10.671 12.578 ( -4.371 0.000 4.318) 6.144 13.015 ( 16.703 0.000 -0.029) 16.703 13.420 ( -21.514 0.000 -0.085) 21.514 13.437 ( 17.290 0.000 -9.443) 19.700 13.727 ( -2.183 0.000 -1.986) 2.951 14.027 ( -7.076 0.000 1.003) 7.146 14.162 ( -11.338 0.000 0.514) 11.350 15.093 ( 3.187 0.000 1.692) 3.608 15.248 ( -11.045 0.000 -0.082) 11.045 15.514 ( 5.509 0.000 0.991) 5.597 15.649 ( -7.310 0.000 0.262) 7.314 15.696 ( 3.858 0.000 2.225) 4.454 15.796 ( -4.841 0.000 0.699) 4.892 15.950 ( 2.769 0.000 -2.131) 3.494 16.006 ( -2.154 0.000 -2.095) 3.005 16.489 ( 4.582 0.000 1.567) 4.842 16.574 ( -3.765 0.000 1.446) 4.033 17.063 ( 1.920 0.000 0.438) 1.969 17.101 ( -1.662 0.000 0.380) 1.705 17.198 ( 5.915 0.000 0.437) 5.931 17.263 ( -0.180 0.000 -0.303) 0.353 17.307 ( 2.076 0.000 -1.557) 2.595 17.329 ( -0.019 0.000 -2.135) 2.135======================= Grid point 253 (55/70) =======================q-point: ( 0.14 0.14 0.42)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 1.46e-03 1.46e-03 0.00e+00 0.00e+00 3.09e-04 3.09e-04 3.09e-04 3.09e-04 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 168Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 1.637 ( 2.604 2.604 -0.400) 3.704 1.705 ( 3.791 3.791 6.051) 8.084 1.923 ( -1.204 -1.204 -1.164) 2.062 2.588 ( 0.340 0.340 3.534) 3.566 2.727 ( 3.677 3.677 1.498) 5.412 3.074 ( 3.419 3.419 0.947) 4.927 3.101 ( 1.815 1.815 -1.473) 2.960 3.163 ( 4.019 4.019 -2.026) 6.034 3.651 ( -8.140 -8.140 4.935) 12.525 3.775 ( 2.203 2.203 0.270) 3.127 4.457 ( -0.676 -0.676 1.164) 1.506 4.495 ( -2.596 -2.596 0.267) 3.681 4.596 ( 2.999 2.999 -0.169) 4.244 4.791 ( -4.507 -4.507 -7.163) 9.588 5.961 ( -3.530 -3.530 -0.534) 5.021 6.607 ( -8.395 -8.395 0.481) 11.882 6.715 ( -3.544 -3.544 0.659) 5.055 7.115 ( -5.780 -5.780 2.542) 8.561 9.412 ( 0.650 0.650 -2.047) 2.244 9.601 ( 9.024 9.024 2.588) 13.021 9.963 ( 9.490 9.490 -12.466) 18.317 10.371 ( -10.494 -10.494 13.224) 19.878 11.423 ( -6.605 -6.605 7.795) 12.166 11.477 ( 0.312 0.312 -2.307) 2.349 11.894 ( 7.000 7.000 -5.311) 11.234 12.601 ( 1.365 1.365 3.133) 3.680 12.647 ( 3.177 3.177 -0.581) 4.530 13.018 ( 3.799 3.799 -18.124) 18.904 13.563 ( 1.261 1.261 -1.603) 2.399 14.204 ( -5.073 -5.073 -0.367) 7.183 14.241 ( -3.774 -3.774 -0.553) 5.366 14.581 ( -12.181 -12.181 5.389) 18.050 15.217 ( -6.581 -6.581 5.449) 10.785 15.375 ( -0.170 -0.170 2.024) 2.038 15.523 ( 2.268 2.268 6.541) 7.285 15.739 ( -3.876 -3.876 1.725) 5.746 15.762 ( 0.978 0.978 -2.611) 2.954 15.924 ( -3.792 -3.792 -0.964) 5.449 15.978 ( -1.725 -1.725 -0.690) 2.536 16.115 ( -10.402 -10.402 -9.051) 17.273 16.327 ( 4.927 4.927 1.849) 7.209 16.787 ( 0.849 0.849 1.144) 1.658 16.819 ( 2.588 2.588 0.717) 3.730 17.009 ( 0.674 0.674 1.085) 1.444 17.139 ( 4.842 4.842 -0.630) 6.876 17.161 ( 3.233 3.233 1.475) 4.804 17.212 ( 1.245 1.245 -1.949) 2.627 17.293 ( 1.129 1.129 -3.718) 4.046======================= Grid point 254 (56/70) =======================q-point: ( 0.29 0.14 0.42)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 1.46e-03 1.46e-03 0.00e+00 0.00e+00 3.09e-04 3.09e-04 3.09e-04 3.09e-04 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 294Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 1.702 ( 2.673 1.652 4.552) 5.531 1.766 ( 2.855 -2.424 4.691) 6.003 1.976 ( 5.976 7.657 -1.835) 9.885 2.493 ( -7.261 8.454 2.585) 11.440 2.896 ( 9.740 -5.444 0.163) 11.159 3.095 ( 0.842 5.123 0.235) 5.198 3.207 ( 2.879 4.845 -0.275) 5.643 3.270 ( 8.505 0.402 0.212) 8.517 3.478 ( -7.151 -6.532 0.622) 9.705 3.894 ( 10.011 -2.010 -0.161) 10.212 4.348 ( -11.440 -1.559 1.948) 11.709 4.464 ( -0.274 -3.362 1.604) 3.735 4.606 ( -1.994 1.150 -1.112) 2.556 4.698 ( -3.591 -4.572 -6.534) 8.746 5.870 ( -4.531 -1.006 -0.445) 4.663 6.303 ( -18.020 -1.431 0.464) 18.083 6.705 ( 1.354 -8.274 1.157) 8.464 6.972 ( -7.183 -6.783 1.940) 10.068 9.423 ( 1.654 3.014 0.709) 3.510 9.825 ( 2.345 4.986 4.011) 6.815 10.053 ( 6.199 7.673 0.096) 9.865 10.374 ( 12.059 -7.969 -5.247) 15.377 11.194 ( -13.137 -3.061 5.105) 14.423 11.377 ( -9.863 5.347 -3.614) 11.787 12.152 ( 14.920 1.459 -1.195) 15.039 12.630 ( 1.082 2.844 5.284) 6.098 12.771 ( 9.161 2.284 -0.059) 9.442 13.136 ( 7.759 -0.428 -16.363) 18.115 13.618 ( 4.416 -0.387 -1.026) 4.550 13.903 ( -18.555 3.523 -0.483) 18.892 14.237 ( -2.717 -8.710 0.034) 9.124 14.271 ( -16.575 -8.837 3.369) 19.084 15.068 ( -5.730 -5.669 3.701) 8.869 15.385 ( 0.410 -2.293 2.104) 3.139 15.490 ( -6.168 -0.207 2.992) 6.859 15.626 ( -5.301 -3.572 1.083) 6.483 15.802 ( -5.499 -1.206 -0.577) 5.660 15.833 ( 3.758 -0.209 -3.072) 4.858 15.867 ( -7.545 -8.813 -2.193) 11.808 15.997 ( -0.931 -2.820 -1.827) 3.487 16.444 ( 5.767 5.234 1.787) 7.990 16.720 ( -3.819 5.809 1.620) 7.139 16.963 ( 6.654 -4.049 1.391) 7.912 17.028 ( 1.166 -0.131 1.100) 1.608 17.201 ( 2.037 4.752 0.389) 5.185 17.250 ( 3.979 3.156 -1.572) 5.316 17.265 ( 3.503 1.577 -1.691) 4.197 17.324 ( 1.607 1.215 -3.127) 3.719======================= Grid point 255 (57/70) =======================q-point: ( 0.43 0.14 0.42)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 1.46e-03 1.46e-03 0.00e+00 0.00e+00 3.09e-04 3.09e-04 3.09e-04 3.09e-04 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 294Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 1.758 ( 2.997 -0.035 5.716) 6.454 1.802 ( -0.370 -1.505 1.973) 2.509 2.134 ( 8.732 9.439 1.351) 12.929 2.321 ( -8.976 9.129 2.223) 12.994 3.073 ( 6.266 -4.647 0.292) 7.806 3.124 ( 1.253 2.656 -0.158) 2.941 3.210 ( 0.219 4.733 0.189) 4.742 3.297 ( -6.003 -4.013 0.144) 7.223 3.596 ( 17.473 -0.467 -1.239) 17.523 3.996 ( -18.321 -1.491 -0.017) 18.382 4.182 ( 13.182 -3.495 -0.381) 13.643 4.415 ( -6.643 -3.520 -0.079) 7.518 4.574 ( 0.472 -3.744 -0.998) 3.904 4.625 ( -3.569 -4.372 -2.526) 6.183 5.818 ( 0.933 1.422 -0.192) 1.712 5.959 ( -12.905 1.272 0.227) 12.969 6.754 ( 3.234 -8.221 1.488) 8.958 6.841 ( -5.253 -7.693 1.576) 9.448 9.501 ( 5.949 2.928 3.051) 7.299 9.667 ( -9.766 3.233 4.219) 11.119 10.385 ( 18.189 0.539 1.906) 18.297 10.611 ( 3.623 -2.925 -6.191) 7.746 10.956 ( -4.414 2.457 0.708) 5.101 11.124 ( -13.355 6.500 -5.918) 15.988 12.431 ( 11.249 1.530 0.961) 11.393 12.602 ( -4.800 2.559 3.804) 6.638 13.033 ( 15.759 1.212 0.194) 15.806 13.308 ( 0.936 -6.154 -5.895) 8.573 13.548 ( -6.687 6.030 -3.522) 9.668 13.698 ( -2.748 -2.489 -1.954) 4.191 13.971 ( -5.511 -5.035 0.592) 7.488 14.097 ( -9.896 -6.065 0.248) 11.610 15.049 ( 4.226 -4.235 1.165) 6.095 15.224 ( -11.702 -2.394 0.037) 11.945 15.473 ( 3.771 -3.682 1.004) 5.365 15.557 ( -3.383 -6.037 1.332) 7.047 15.712 ( -1.250 -1.814 0.730) 2.321 15.750 ( -3.974 -6.641 0.563) 7.760 15.921 ( 3.553 -0.058 -1.857) 4.010 15.975 ( -1.658 -1.388 -1.465) 2.612 16.553 ( 4.689 5.483 1.724) 7.418 16.641 ( -3.890 5.638 1.719) 7.062 17.043 ( 1.503 -2.212 1.483) 3.058 17.053 ( 0.662 -2.444 0.966) 2.710 17.261 ( 3.273 4.230 -0.426) 5.365 17.297 ( 0.324 2.674 -0.742) 2.794 17.325 ( 1.954 1.884 -2.232) 3.514 17.345 ( 0.121 1.483 -2.448) 2.865======================= Grid point 261 (58/70) =======================q-point: ( 0.29 0.29 0.42)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 1.46e-03 1.46e-03 0.00e+00 0.00e+00 3.09e-04 3.09e-04 3.09e-04 3.09e-04 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 168Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 1.735 ( 0.943 0.943 7.304) 7.425 1.771 ( 3.293 3.293 -1.347) 4.848 2.157 ( 9.059 9.059 -0.396) 12.817 2.675 ( 3.860 3.860 2.257) 5.906 2.774 ( -1.674 -1.674 -0.280) 2.384 3.199 ( -0.991 -0.991 -0.284) 1.430 3.279 ( 6.741 6.741 2.476) 9.849 3.349 ( 4.622 4.622 -0.138) 6.538 3.355 ( -1.701 -1.701 -1.783) 2.995 3.885 ( 2.815 2.815 -0.082) 3.982 4.301 ( -7.277 -7.277 4.412) 11.197 4.354 ( -3.620 -3.620 1.980) 5.489 4.564 ( -6.548 -6.548 -7.284) 11.782 4.594 ( -3.879 -3.879 -1.685) 5.738 5.843 ( -1.303 -1.303 0.006) 1.843 6.203 ( -9.540 -9.540 0.714) 13.511 6.553 ( -3.601 -3.601 1.418) 5.287 6.803 ( -8.498 -8.498 1.761) 12.146 9.474 ( 2.370 2.370 -1.821) 3.815 9.932 ( -9.606 -9.606 2.327) 13.782 10.071 ( 12.436 12.436 7.493) 19.117 10.508 ( 15.933 15.933 -10.398) 24.816 11.025 ( -10.486 -10.486 5.305) 15.750 11.449 ( -2.130 -2.130 -1.342) 3.298 12.260 ( 9.520 9.520 -1.403) 13.537 12.707 ( 3.283 3.283 5.366) 7.095 12.844 ( 5.595 5.595 -0.324) 7.920 13.143 ( 1.232 1.232 -13.870) 13.979 13.625 ( 1.444 1.444 -0.852) 2.212 13.948 ( -6.297 -6.297 -0.665) 8.930 13.984 ( -9.446 -9.446 0.910) 13.389 14.053 ( -10.661 -10.661 0.558) 15.087 14.939 ( -5.135 -5.135 1.860) 7.496 15.353 ( -0.902 -0.902 2.162) 2.510 15.413 ( -8.389 -8.389 2.696) 12.166 15.572 ( -3.344 -3.344 1.160) 4.870 15.583 ( -9.853 -9.853 -3.808) 14.444 15.721 ( -5.562 -5.562 -0.725) 7.899 15.901 ( 3.197 3.197 -0.983) 4.627 15.978 ( 0.253 0.253 -0.550) 0.656 16.568 ( 6.101 6.101 1.946) 8.845 16.817 ( 0.594 0.594 3.100) 3.212 16.918 ( 1.765 1.765 0.674) 2.586 17.026 ( -0.135 -0.135 1.803) 1.813 17.287 ( 3.176 3.176 -0.322) 4.502 17.300 ( 2.802 2.802 -1.278) 4.163 17.334 ( 3.419 3.419 -3.165) 5.780 17.359 ( 1.938 1.938 -3.079) 4.123======================= Grid point 262 (59/70) =======================q-point: ( 0.43 0.29 0.42)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 1.46e-03 1.46e-03 0.00e+00 0.00e+00 3.09e-04 3.09e-04 3.09e-04 3.09e-04 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 294Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 1.780 ( 2.899 2.298 3.148) 4.858 1.817 ( 0.194 2.583 -0.663) 2.674 2.343 ( 9.061 9.686 1.110) 13.310 2.538 ( -9.505 10.259 1.284) 14.045 2.927 ( 8.820 -7.841 0.546) 11.814 3.090 ( -7.005 -6.370 0.513) 9.482 3.333 ( 1.773 9.524 -0.216) 9.691 3.372 ( -1.064 9.337 -0.070) 9.397 3.593 ( 17.404 0.376 -0.120) 17.409 3.959 ( -11.657 -1.681 0.629) 11.794 4.098 ( 5.621 -4.276 0.705) 7.098 4.310 ( -6.537 -6.091 1.680) 9.092 4.438 ( -1.879 -9.427 -2.932) 10.050 4.495 ( -4.983 -8.099 -1.970) 9.711 5.844 ( 2.375 0.889 0.529) 2.591 5.972 ( -9.985 -0.766 0.817) 10.048 6.558 ( 2.832 -8.852 1.528) 9.419 6.650 ( -5.975 -9.458 1.568) 11.297 9.549 ( 5.296 1.528 -1.284) 5.660 9.704 ( -9.708 -0.958 0.032) 9.756 10.396 ( 16.024 3.333 5.733) 17.342 10.684 ( -8.959 5.244 1.313) 10.463 10.965 ( 13.401 2.414 -2.761) 13.894 11.278 ( -13.178 5.712 -2.466) 14.573 12.500 ( 11.838 5.597 -0.030) 13.095 12.692 ( -5.500 6.115 2.603) 8.627 13.029 ( 11.072 -2.464 -0.156) 11.344 13.174 ( -0.330 -6.634 -6.339) 9.182 13.651 ( -1.941 -1.275 -1.209) 2.618 13.666 ( -9.550 4.288 -1.260) 10.544 13.846 ( -1.919 -5.790 -1.041) 6.188 13.933 ( -5.604 -8.797 -1.215) 10.501 14.927 ( 4.946 -6.762 0.159) 8.379 15.132 ( -13.767 -7.341 -0.393) 15.607 15.376 ( 1.949 -4.864 1.596) 5.478 15.437 ( -3.975 -5.148 0.929) 6.571 15.571 ( 0.808 -7.473 0.222) 7.520 15.617 ( -3.819 -5.794 -0.194) 6.942 15.957 ( 1.953 2.319 -0.541) 3.080 15.980 ( -0.348 1.246 -0.417) 1.360 16.681 ( 4.766 6.169 2.228) 8.107 16.767 ( -3.597 5.586 2.654) 7.155 16.985 ( 2.711 -2.415 1.392) 3.889 17.019 ( -0.733 -1.482 1.723) 2.388 17.342 ( 2.034 3.280 -1.163) 4.031 17.351 ( 1.391 2.645 -1.037) 3.163 17.380 ( 1.143 2.710 -3.502) 4.573 17.389 ( 0.558 2.527 -2.816) 3.825======================= Grid point 269 (60/70) =======================q-point: ( 0.43 0.43 0.42)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 1.46e-03 1.46e-03 0.00e+00 0.00e+00 3.09e-04 3.09e-04 3.09e-04 3.09e-04 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 168Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 1.843 ( 2.966 2.966 -0.614) 4.239 1.867 ( 1.115 1.115 -2.442) 2.906 2.511 ( 6.754 6.754 1.457) 9.662 2.634 ( -3.550 -3.550 0.622) 5.059 2.853 ( 3.361 3.361 1.810) 5.087 2.961 ( -5.673 -5.673 1.247) 8.119 3.552 ( 5.668 5.668 -0.823) 8.058 3.567 ( 6.261 6.261 -3.414) 9.490 3.648 ( 10.239 10.239 3.493) 14.896 3.933 ( -8.947 -8.947 2.810) 12.962 3.998 ( 2.658 2.658 -0.232) 3.766 4.199 ( -10.491 -10.491 -1.660) 14.929 4.230 ( -1.915 -1.915 0.691) 2.794 4.313 ( -7.815 -7.815 -1.840) 11.205 5.863 ( 1.474 1.474 1.455) 2.542 5.919 ( -3.559 -3.559 1.588) 5.278 6.448 ( -1.306 -1.306 1.255) 2.232 6.492 ( -5.169 -5.169 1.293) 7.424 9.579 ( 1.947 1.947 -3.278) 4.282 9.641 ( -3.827 -3.827 -3.049) 6.212 10.530 ( 7.997 7.997 6.264) 12.929 10.675 ( -5.102 -5.102 5.657) 9.169 11.133 ( 11.022 11.022 -2.029) 15.719 11.303 ( -3.860 -3.860 -0.151) 5.462 12.665 ( 9.794 9.794 -0.845) 13.876 12.818 ( 1.578 1.578 1.245) 2.556 12.938 ( -2.317 -2.317 -2.363) 4.040 13.037 ( -6.501 -6.501 -4.357) 10.174 13.635 ( -0.994 -0.994 1.324) 1.931 13.657 ( -3.330 -3.330 2.502) 5.333 13.805 ( -0.175 -0.175 -4.188) 4.196 13.807 ( -1.120 -1.120 -4.864) 5.116 14.831 ( -0.658 -0.658 -0.700) 1.164 14.933 ( -9.526 -9.526 -0.989) 13.508 15.320 ( -0.356 -0.356 1.353) 1.444 15.349 ( -3.009 -3.009 0.681) 4.310 15.490 ( -0.809 -0.809 0.703) 1.343 15.518 ( -3.297 -3.297 0.250) 4.669 15.995 ( 1.138 1.138 -0.083) 1.612 16.001 ( 0.485 0.485 -0.064) 0.688 16.789 ( 3.950 3.950 3.121) 6.399 16.834 ( 0.203 0.203 3.954) 3.965 16.961 ( 0.463 0.463 0.469) 0.805 16.988 ( -1.520 -1.520 1.277) 2.500 17.395 ( 1.780 1.780 -1.694) 3.034 17.401 ( 1.512 1.512 -0.968) 2.347 17.419 ( 1.009 1.009 -4.025) 4.271 17.426 ( 0.668 0.668 -3.167) 3.305======================= Grid point 294 (61/70) =======================q-point: ( 0.00 0.00 -0.50)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 1.46e-03 1.46e-03 0.00e+00 0.00e+00 3.09e-04 3.09e-04 3.09e-04 3.09e-04 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 40Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 1.570 ( 0.000 0.000 0.000) 0.000 1.570 ( 0.000 0.000 0.000) 0.000 2.017 ( -0.000 0.000 0.000) 0.000 2.668 ( 0.000 0.000 0.000) 0.000 2.668 ( 0.000 0.000 0.000) 0.000 2.973 ( -0.000 -0.000 0.000) 0.000 3.040 ( 0.000 0.000 0.000) 0.000 3.040 ( 0.000 0.000 0.000) 0.000 3.730 ( 0.000 0.000 0.000) 0.000 3.999 ( 0.000 0.000 0.000) 0.000 4.436 ( 0.000 0.000 0.000) 0.000 4.436 ( 0.000 0.000 0.000) 0.000 4.549 ( 0.000 0.000 0.000) 0.000 4.843 ( -0.000 -0.000 0.000) 0.000 6.045 ( 0.000 0.000 0.000) 0.000 6.800 ( 0.000 0.000 0.000) 0.000 6.800 ( 0.000 0.000 0.000) 0.000 7.274 ( 0.000 0.000 0.000) 0.000 9.377 ( 0.000 0.000 0.000) 0.000 9.377 ( 0.000 0.000 0.000) 0.000 9.652 ( 0.000 0.000 0.000) 0.000 10.922 ( 0.000 0.000 -0.000) 0.000 11.438 ( 0.000 0.000 0.000) 0.000 11.438 ( 0.000 0.000 0.000) 0.000 11.803 ( 0.000 0.000 0.000) 0.000 12.576 ( 0.000 0.000 0.000) 0.000 12.576 ( 0.000 0.000 0.000) 0.000 12.705 ( 0.000 0.000 0.000) 0.000 13.516 ( 0.000 0.000 0.000) 0.000 14.310 ( 0.000 0.000 0.000) 0.000 14.310 ( 0.000 0.000 0.000) 0.000 14.989 ( 0.000 0.000 0.000) 0.000 15.397 ( 0.000 0.000 0.000) 0.000 15.397 ( 0.000 0.000 0.000) 0.000 15.403 ( 0.000 0.000 0.000) 0.000 15.848 ( 0.000 0.000 0.000) 0.000 15.902 ( 0.000 0.000 0.000) 0.000 15.999 ( 0.000 0.000 0.000) 0.000 15.999 ( 0.000 -0.000 0.000) 0.000 16.178 ( -0.000 -0.000 -0.000) 0.000 16.231 ( 0.000 0.000 0.000) 0.000 16.760 ( 0.000 0.000 0.000) 0.000 16.760 ( 0.000 0.000 0.000) 0.000 16.998 ( -0.000 -0.000 0.000) 0.000 16.998 ( -0.000 0.000 0.000) 0.000 17.166 ( 0.000 0.000 0.000) 0.000 17.169 ( 0.000 0.000 -0.000) 0.000 17.198 ( 0.000 0.000 0.000) 0.000======================= Grid point 296 (62/70) =======================q-point: ( 0.14 0.00 -0.50)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 1.46e-03 1.46e-03 0.00e+00 0.00e+00 3.09e-04 3.09e-04 3.09e-04 3.09e-04 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 100Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 1.628 ( 5.146 0.000 0.000) 5.146 1.637 ( 6.174 0.000 0.000) 6.174 1.964 ( -4.038 0.000 0.000) 4.038 2.588 ( -6.475 0.000 0.000) 6.475 2.766 ( 8.314 0.000 0.000) 8.314 3.040 ( 0.082 0.000 0.000) 0.082 3.048 ( 5.448 0.000 -0.000) 5.448 3.095 ( 5.330 0.000 0.000) 5.330 3.762 ( 3.687 0.000 0.000) 3.687 3.827 ( -12.540 0.000 0.000) 12.540 4.451 ( 1.338 0.000 0.000) 1.338 4.520 ( -3.072 0.000 0.000) 3.072 4.547 ( 6.843 0.000 0.000) 6.843 4.779 ( -5.919 0.000 0.000) 5.919 5.994 ( -4.623 0.000 0.000) 4.623 6.665 ( -12.584 0.000 0.000) 12.584 6.797 ( 0.011 0.000 0.000) 0.011 7.209 ( -5.770 0.000 0.000) 5.770 9.387 ( 1.027 0.000 0.000) 1.027 9.518 ( 13.022 0.000 0.000) 13.022 9.721 ( 5.478 0.000 0.000) 5.478 10.702 ( -13.164 0.000 -0.000) 13.164 11.352 ( -8.047 0.000 0.000) 8.047 11.666 ( -11.805 0.000 -0.000) 11.805 11.731 ( 20.517 0.000 0.000) 20.517 12.612 ( 3.635 0.000 0.000) 3.635 12.637 ( 4.399 0.000 0.000) 4.399 12.742 ( 4.255 0.000 -0.000) 4.255 13.535 ( 2.048 0.000 0.000) 2.048 14.188 ( -11.488 0.000 0.000) 11.488 14.335 ( 1.713 0.000 0.000) 1.713 14.780 ( -16.010 0.000 0.000) 16.010 15.344 ( -5.859 0.000 0.000) 5.859 15.405 ( 0.901 0.000 0.000) 0.901 15.530 ( 7.961 0.000 0.000) 7.961 15.795 ( -5.098 0.000 0.000) 5.098 15.801 ( -7.089 0.000 0.000) 7.089 15.938 ( -5.317 0.000 0.000) 5.317 16.010 ( 0.418 0.000 0.000) 0.418 16.090 ( -6.950 0.000 -0.000) 6.950 16.288 ( 4.765 0.000 0.000) 4.765 16.728 ( -2.715 0.000 0.000) 2.715 16.850 ( 7.828 0.000 0.000) 7.828 17.007 ( 0.851 0.000 0.000) 0.851 17.073 ( 6.120 0.000 0.000) 6.120 17.160 ( -0.669 0.000 -0.000) 0.669 17.205 ( 3.050 0.000 -0.000) 3.050 17.212 ( 1.289 0.000 0.000) 1.289======================= Grid point 298 (63/70) =======================q-point: ( 0.29 0.00 -0.50)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 1.46e-03 1.46e-03 0.00e+00 0.00e+00 3.09e-04 3.09e-04 3.09e-04 3.09e-04 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 100Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 1.753 ( 5.947 0.000 -0.000) 5.947 1.808 ( 9.864 0.000 0.000) 9.864 1.892 ( -2.396 0.000 0.000) 2.396 2.430 ( -8.472 0.000 0.000) 8.472 2.965 ( 10.155 0.000 0.000) 10.155 3.048 ( 0.865 0.000 0.000) 0.865 3.133 ( 1.829 0.000 0.000) 1.829 3.265 ( 11.221 0.000 0.000) 11.221 3.573 ( -11.135 0.000 0.000) 11.135 3.918 ( 11.782 0.000 0.000) 11.782 4.374 ( -12.738 0.000 0.000) 12.738 4.479 ( 0.708 0.000 0.000) 0.708 4.640 ( 1.808 0.000 0.000) 1.808 4.650 ( -4.359 0.000 0.000) 4.359 5.875 ( -6.051 0.000 0.000) 6.051 6.317 ( -19.496 0.000 0.000) 19.496 6.812 ( 1.560 0.000 0.000) 1.560 7.067 ( -7.010 0.000 0.000) 7.010 9.428 ( 3.182 0.000 0.000) 3.182 9.788 ( -1.310 0.000 0.000) 1.310 9.881 ( 20.886 0.000 0.000) 20.886 10.556 ( 1.219 0.000 0.000) 1.219 11.117 ( -14.314 0.000 0.000) 14.314 11.371 ( -15.710 0.000 0.000) 15.710 12.137 ( 17.122 0.000 0.000) 17.122 12.697 ( 0.293 0.000 0.000) 0.293 12.743 ( 9.433 0.000 0.000) 9.433 12.928 ( 14.689 0.000 -0.000) 14.689 13.614 ( 5.695 0.000 0.000) 5.695 13.857 ( -19.613 0.000 0.000) 19.613 14.333 ( -3.394 0.000 0.000) 3.394 14.402 ( -19.788 0.000 0.000) 19.788 15.183 ( -7.737 0.000 0.000) 7.737 15.442 ( 2.785 0.000 0.000) 2.785 15.503 ( -11.799 0.000 -0.000) 11.799 15.700 ( -1.752 0.000 0.000) 1.752 15.774 ( 4.739 0.000 -0.000) 4.739 15.802 ( -7.282 0.000 0.000) 7.282 15.958 ( -5.067 0.000 0.000) 5.067 16.010 ( -0.540 0.000 -0.000) 0.540 16.400 ( 5.512 0.000 0.000) 5.512 16.662 ( -3.435 0.000 0.000) 3.435 17.032 ( 1.539 0.000 0.000) 1.539 17.039 ( 9.386 0.000 0.000) 9.386 17.139 ( -1.321 0.000 -0.000) 1.321 17.200 ( 5.187 0.000 0.000) 5.187 17.249 ( 2.167 0.000 0.000) 2.167 17.270 ( 2.750 0.000 0.000) 2.750======================= Grid point 300 (64/70) =======================q-point: ( 0.43 0.00 -0.50)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 1.46e-03 1.46e-03 0.00e+00 0.00e+00 3.09e-04 3.09e-04 3.09e-04 3.09e-04 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 100Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 1.843 ( 2.448 0.000 -0.000) 2.448 1.866 ( -0.493 0.000 0.000) 0.493 2.026 ( 10.688 0.000 0.000) 10.688 2.240 ( -9.818 0.000 0.000) 9.818 3.079 ( 2.077 0.000 0.000) 2.077 3.125 ( -1.917 0.000 0.000) 1.917 3.169 ( 9.351 0.000 0.000) 9.351 3.356 ( -8.732 0.000 0.000) 8.732 3.584 ( 18.099 0.000 0.000) 18.099 4.006 ( -20.860 0.000 0.000) 20.860 4.214 ( 14.659 0.000 0.000) 14.659 4.438 ( -5.893 0.000 0.000) 5.893 4.616 ( 0.324 0.000 0.000) 0.324 4.639 ( -1.256 0.000 0.000) 1.256 5.797 ( 0.210 0.000 0.000) 0.210 5.943 ( -14.110 0.000 0.000) 14.110 6.860 ( 3.033 0.000 0.000) 3.033 6.941 ( -4.937 0.000 0.000) 4.937 9.525 ( 6.179 0.000 0.000) 6.179 9.675 ( -7.670 0.000 0.000) 7.670 10.337 ( 22.140 0.000 0.000) 22.140 10.729 ( 13.209 0.000 0.000) 13.209 10.769 ( -19.064 0.000 0.000) 19.064 11.039 ( -15.929 0.000 0.000) 15.929 12.430 ( 11.658 0.000 0.000) 11.658 12.627 ( -6.926 0.000 0.000) 6.926 13.014 ( 16.742 0.000 0.000) 16.742 13.336 ( 22.753 0.000 0.000) 22.753 13.419 ( -21.436 0.000 0.000) 21.436 13.707 ( -4.112 0.000 0.000) 4.112 14.038 ( -7.990 0.000 0.000) 7.990 14.168 ( -11.247 0.000 0.000) 11.247 15.112 ( 1.713 0.000 0.000) 1.713 15.245 ( -10.572 0.000 -0.000) 10.572 15.524 ( 5.157 0.000 0.000) 5.157 15.652 ( -6.932 0.000 0.000) 6.932 15.721 ( 3.244 0.000 0.000) 3.244 15.803 ( -3.434 0.000 0.000) 3.434 15.927 ( 2.699 0.000 0.000) 2.699 15.984 ( -2.055 0.000 0.000) 2.055 16.505 ( 4.493 0.000 0.000) 4.493 16.588 ( -3.702 0.000 0.000) 3.702 17.068 ( 1.868 0.000 0.000) 1.868 17.107 ( -1.780 0.000 0.000) 1.780 17.203 ( 5.706 0.000 0.000) 5.706 17.261 ( 0.225 0.000 0.000) 0.225 17.292 ( 1.627 0.000 0.000) 1.627 17.305 ( 0.505 0.000 0.000) 0.505======================= Grid point 310 (65/70) =======================q-point: ( 0.14 0.14 -0.50)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 1.46e-03 1.46e-03 0.00e+00 0.00e+00 3.09e-04 3.09e-04 3.09e-04 3.09e-04 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 100Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 1.626 ( 2.551 2.551 0.000) 3.607 1.754 ( 8.023 8.023 -0.000) 11.346 1.917 ( -3.545 -3.545 0.000) 5.013 2.630 ( -0.298 -0.298 0.000) 0.422 2.747 ( 2.424 2.424 0.000) 3.428 3.082 ( 2.075 2.075 0.000) 2.935 3.108 ( 3.235 3.235 0.000) 4.575 3.118 ( 5.342 5.342 -0.000) 7.555 3.701 ( -10.106 -10.106 0.000) 14.293 3.777 ( 2.103 2.103 0.000) 2.974 4.474 ( 1.267 1.267 0.000) 1.791 4.498 ( -2.306 -2.306 0.000) 3.261 4.594 ( 3.358 3.358 0.000) 4.750 4.715 ( -6.008 -6.008 0.000) 8.497 5.956 ( -3.514 -3.514 0.000) 4.970 6.612 ( -8.362 -8.362 0.000) 11.826 6.721 ( -3.379 -3.379 0.000) 4.778 7.141 ( -6.058 -6.058 0.000) 8.568 9.391 ( 0.802 0.802 0.000) 1.134 9.660 ( 12.952 12.952 0.000) 18.317 9.806 ( 7.059 7.059 0.000) 9.983 10.499 ( -13.864 -13.864 0.000) 19.606 11.454 ( 0.433 0.433 0.000) 0.613 11.550 ( -10.270 -10.270 0.000) 14.523 11.806 ( 11.365 11.365 0.000) 16.072 12.641 ( 3.263 3.263 0.000) 4.615 12.687 ( 3.693 3.693 0.000) 5.222 12.770 ( 3.287 3.287 -0.000) 4.649 13.548 ( 1.459 1.459 0.000) 2.063 14.201 ( -4.991 -4.991 0.000) 7.059 14.235 ( -3.767 -3.767 0.000) 5.327 14.633 ( -12.800 -12.800 0.000) 18.102 15.273 ( -6.690 -6.690 0.000) 9.461 15.395 ( -0.163 -0.163 0.000) 0.230 15.621 ( 6.053 6.053 0.000) 8.560 15.728 ( -5.363 -5.363 0.000) 7.584 15.756 ( -3.952 -3.952 0.000) 5.588 15.913 ( -3.783 -3.783 0.000) 5.350 15.984 ( -0.809 -0.809 0.000) 1.143 15.985 ( -8.289 -8.289 -0.000) 11.722 16.346 ( 4.902 4.902 0.000) 6.932 16.798 ( 1.372 1.372 0.000) 1.941 16.826 ( 2.641 2.641 0.000) 3.734 17.020 ( 0.876 0.876 0.000) 1.239 17.126 ( 4.785 4.785 0.000) 6.766 17.192 ( 1.372 1.372 0.000) 1.940 17.215 ( 2.023 2.023 -0.000) 2.861 17.225 ( 1.270 1.270 0.000) 1.797======================= Grid point 312 (66/70) =======================q-point: ( 0.29 0.14 -0.50)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 1.46e-03 1.46e-03 0.00e+00 0.00e+00 3.09e-04 3.09e-04 3.09e-04 3.09e-04 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 172Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 1.716 ( 5.262 -0.146 0.000) 5.264 1.855 ( -2.020 -2.690 0.000) 3.364 1.943 ( 9.720 9.227 0.000) 13.402 2.522 ( -7.651 7.965 0.000) 11.045 2.899 ( 9.272 -5.568 0.000) 10.815 3.098 ( 0.803 4.630 0.000) 4.699 3.207 ( 2.169 6.097 0.000) 6.472 3.266 ( 10.893 0.235 0.000) 10.896 3.484 ( -9.575 -7.341 0.000) 12.065 3.892 ( 9.769 -1.960 0.000) 9.963 4.371 ( -12.171 -0.156 0.000) 12.172 4.486 ( -0.567 0.132 0.000) 0.582 4.585 ( -3.846 -6.432 0.000) 7.494 4.632 ( -0.174 -1.113 0.000) 1.126 5.866 ( -4.460 -0.869 0.000) 4.544 6.307 ( -18.073 -1.305 0.000) 18.120 6.717 ( 1.611 -8.187 0.000) 8.344 6.991 ( -7.460 -6.823 0.000) 10.110 9.431 ( 3.204 0.382 0.000) 3.227 9.886 ( -3.720 8.728 0.000) 9.488 10.016 ( 20.222 12.535 0.000) 23.792 10.337 ( 2.641 -15.528 0.000) 15.751 11.287 ( -14.129 -7.640 0.000) 16.062 11.306 ( -11.974 12.013 0.000) 16.961 12.139 ( 16.763 1.081 0.000) 16.798 12.718 ( 0.778 2.684 0.000) 2.795 12.783 ( 8.220 2.884 0.000) 8.711 12.920 ( 12.108 -0.182 -0.000) 12.109 13.609 ( 4.567 -0.297 0.000) 4.577 13.899 ( -18.634 3.448 0.000) 18.950 14.236 ( -2.208 -9.147 0.000) 9.410 14.304 ( -17.941 -8.967 0.000) 20.058 15.109 ( -7.032 -6.530 0.000) 9.596 15.406 ( 0.547 -2.147 0.000) 2.216 15.527 ( -12.685 0.915 -0.000) 12.718 15.634 ( -3.262 -4.956 0.000) 5.934 15.788 ( 5.063 -3.581 0.000) 6.202 15.799 ( -5.891 -1.839 0.000) 6.171 15.846 ( -3.912 -5.142 0.000) 6.461 15.979 ( -0.294 -1.619 0.000) 1.646 16.462 ( 5.717 5.281 0.000) 7.783 16.735 ( -3.696 6.186 0.000) 7.205 16.977 ( 7.044 -4.004 0.000) 8.102 17.040 ( 1.015 0.477 0.000) 1.121 17.207 ( 1.223 4.416 0.000) 4.582 17.233 ( 4.591 2.968 0.000) 5.467 17.262 ( 2.156 1.286 -0.000) 2.510 17.278 ( 2.881 0.844 0.000) 3.002======================= Grid point 314 (67/70) =======================q-point: ( 0.43 0.14 -0.50)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 1.46e-03 1.46e-03 0.00e+00 0.00e+00 3.09e-04 3.09e-04 3.09e-04 3.09e-04 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 172Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 1.806 ( 2.784 -1.528 -0.000) 3.175 1.833 ( -0.479 -2.030 0.000) 2.085 2.146 ( 9.718 9.262 0.000) 13.424 2.344 ( -9.273 8.785 0.000) 12.774 3.079 ( 7.004 -5.419 0.000) 8.855 3.122 ( 1.242 3.454 0.000) 3.670 3.212 ( -0.225 5.291 0.000) 5.296 3.294 ( -7.231 -4.632 0.000) 8.587 3.584 ( 18.143 0.071 0.000) 18.143 3.996 ( -18.837 -1.002 0.000) 18.864 4.178 ( 12.711 -3.138 0.000) 13.093 4.414 ( -7.494 -2.519 0.000) 7.906 4.564 ( 0.827 -5.098 0.000) 5.165 4.599 ( -2.236 -3.858 0.000) 4.459 5.816 ( 1.101 1.619 0.000) 1.958 5.961 ( -13.097 1.450 0.000) 13.177 6.769 ( 3.283 -8.168 0.000) 8.803 6.856 ( -5.306 -7.641 0.000) 9.303 9.533 ( 6.753 0.417 0.000) 6.766 9.709 ( -9.901 2.147 0.000) 10.131 10.433 ( 17.460 9.119 0.000) 19.698 10.519 ( 9.245 -7.882 0.000) 12.149 11.005 ( -11.168 -2.946 0.000) 11.550 11.024 ( -12.980 12.790 -0.000) 18.223 12.440 ( 12.244 1.237 0.000) 12.306 12.646 ( -7.228 2.077 0.000) 7.520 13.036 ( 15.409 1.526 0.000) 15.485 13.234 ( 11.458 -6.598 0.000) 13.222 13.519 ( -11.555 6.487 0.000) 13.251 13.678 ( -4.643 -2.434 0.000) 5.243 13.978 ( -6.306 -5.431 0.000) 8.322 14.100 ( -9.869 -6.351 0.000) 11.736 15.062 ( 3.073 -4.727 0.000) 5.638 15.222 ( -11.711 -2.325 -0.000) 11.940 15.483 ( 3.751 -3.572 0.000) 5.180 15.570 ( -3.869 -5.803 0.000) 6.975 15.720 ( -0.749 -2.680 0.000) 2.783 15.755 ( -3.224 -7.350 0.000) 8.026 15.902 ( 3.903 0.883 0.000) 4.001 15.960 ( -1.745 -0.725 0.000) 1.890 16.570 ( 4.657 5.636 0.000) 7.311 16.657 ( -3.873 5.903 0.000) 7.060 17.060 ( 0.838 -0.771 -0.000) 1.139 17.062 ( 1.238 -3.036 0.000) 3.279 17.259 ( 3.105 3.985 0.000) 5.052 17.291 ( 0.589 2.715 0.000) 2.778 17.303 ( 1.544 1.104 0.000) 1.898 17.315 ( 0.576 0.992 0.000) 1.147======================= Grid point 326 (68/70) =======================q-point: ( 0.29 0.29 -0.50)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 1.46e-03 1.46e-03 0.00e+00 0.00e+00 3.09e-04 3.09e-04 3.09e-04 3.09e-04 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 100Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 1.752 ( 3.012 3.012 0.000) 4.260 1.813 ( -0.905 -0.905 0.000) 1.280 2.150 ( 10.160 10.160 0.000) 14.368 2.701 ( 3.666 3.666 0.000) 5.184 2.770 ( -1.778 -1.778 0.000) 2.514 3.192 ( 0.390 0.390 0.000) 0.552 3.313 ( 6.864 6.864 0.000) 9.708 3.338 ( 4.979 4.979 0.000) 7.042 3.340 ( -3.703 -3.703 0.000) 5.237 3.884 ( 2.827 2.827 0.000) 3.999 4.373 ( -3.472 -3.472 0.000) 4.910 4.375 ( -9.819 -9.819 0.000) 13.887 4.461 ( -2.988 -2.988 -0.000) 4.225 4.576 ( -4.398 -4.398 0.000) 6.220 5.843 ( -1.047 -1.047 0.000) 1.481 6.210 ( -9.435 -9.435 0.000) 13.344 6.568 ( -3.499 -3.499 0.000) 4.949 6.821 ( -8.610 -8.610 0.000) 12.176 9.454 ( 2.201 2.201 0.000) 3.112 9.954 ( -11.473 -11.473 0.000) 16.225 10.187 ( 10.560 10.560 0.000) 14.935 10.363 ( 19.554 19.554 0.000) 27.653 11.085 ( -10.960 -10.960 0.000) 15.500 11.434 ( -1.809 -1.809 0.000) 2.558 12.245 ( 9.952 9.952 0.000) 14.074 12.803 ( 1.657 1.657 0.000) 2.343 12.841 ( 5.586 5.586 0.000) 7.900 12.958 ( 4.626 4.626 -0.000) 6.542 13.616 ( 1.472 1.472 0.000) 2.082 13.942 ( -6.603 -6.603 0.000) 9.338 13.990 ( -7.697 -7.697 0.000) 10.885 14.062 ( -13.470 -13.470 0.000) 19.049 14.960 ( -6.145 -6.145 0.000) 8.691 15.375 ( -0.910 -0.910 0.000) 1.287 15.453 ( -13.228 -13.228 -0.000) 18.707 15.530 ( -4.723 -4.723 0.000) 6.679 15.584 ( -3.516 -3.516 0.000) 4.972 15.713 ( -5.429 -5.429 0.000) 7.678 15.892 ( 3.505 3.505 0.000) 4.958 15.972 ( 0.437 0.437 0.000) 0.617 16.587 ( 6.193 6.193 0.000) 8.758 16.848 ( 0.959 0.959 0.000) 1.356 16.924 ( 1.701 1.701 0.000) 2.406 17.045 ( -0.016 -0.016 0.000) 0.023 17.286 ( 2.936 2.936 0.000) 4.152 17.293 ( 2.265 2.265 0.000) 3.203 17.310 ( 2.250 2.250 -0.000) 3.182 17.312 ( 3.248 3.248 0.000) 4.593======================= Grid point 328 (69/70) =======================q-point: ( 0.43 0.29 -0.50)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 1.46e-03 1.46e-03 0.00e+00 0.00e+00 3.09e-04 3.09e-04 3.09e-04 3.09e-04 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 172Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 1.807 ( 1.592 1.400 0.000) 2.120 1.814 ( 0.478 0.325 0.000) 0.578 2.353 ( 9.479 9.792 0.000) 13.629 2.550 ( -9.519 9.674 0.000) 13.572 2.935 ( 8.847 -7.259 0.000) 11.444 3.097 ( -6.869 -6.053 0.000) 9.156 3.327 ( 1.844 8.848 0.000) 9.038 3.370 ( -1.366 9.275 0.000) 9.375 3.595 ( 17.603 1.235 0.000) 17.646 3.966 ( -10.769 -1.506 0.000) 10.874 4.105 ( 3.562 -3.513 0.000) 5.003 4.331 ( -10.141 -5.363 0.000) 11.472 4.404 ( 2.416 -9.948 0.000) 10.237 4.475 ( -4.414 -8.128 0.000) 9.249 5.849 ( 2.579 1.339 0.000) 2.906 5.980 ( -10.046 -0.389 0.000) 10.053 6.574 ( 2.835 -8.929 0.000) 9.368 6.665 ( -6.014 -9.541 0.000) 11.278 9.535 ( 5.827 -0.068 0.000) 5.828 9.703 ( -10.509 -3.230 0.000) 10.994 10.469 ( 13.947 3.198 0.000) 14.309 10.681 ( 0.736 12.117 0.000) 12.139 10.945 ( 6.831 -0.998 0.000) 6.903 11.249 ( -14.430 7.889 0.000) 16.446 12.500 ( 12.736 5.009 0.000) 13.686 12.723 ( -7.989 5.395 0.000) 9.640 13.033 ( 10.076 -3.058 0.000) 10.530 13.097 ( 5.886 -6.163 0.000) 8.523 13.638 ( -2.913 -0.436 0.000) 2.945 13.655 ( -10.757 5.965 0.000) 12.300 13.837 ( -2.805 -7.298 0.000) 7.819 13.922 ( -5.514 -10.129 0.000) 11.533 14.929 ( 4.240 -7.259 0.000) 8.406 15.127 ( -13.956 -7.720 -0.000) 15.949 15.392 ( 1.726 -4.632 0.000) 4.943 15.446 ( -3.351 -5.633 0.000) 6.554 15.573 ( 0.742 -7.087 0.000) 7.126 15.615 ( -3.502 -5.807 0.000) 6.781 15.951 ( 2.073 2.695 0.000) 3.400 15.976 ( -0.350 1.545 0.000) 1.585 16.703 ( 4.915 6.488 0.000) 8.139 16.793 ( -3.833 6.246 0.000) 7.328 17.000 ( 2.985 -2.755 0.000) 4.062 17.037 ( -0.842 -1.412 0.000) 1.644 17.335 ( 1.543 1.922 0.000) 2.465 17.339 ( 2.073 3.350 0.000) 3.939 17.346 ( 0.689 1.861 -0.000) 1.985 17.357 ( 0.680 3.014 0.000) 3.090======================= Grid point 342 (70/70) =======================q-point: ( 0.43 0.43 -0.50)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 1.46e-03 1.46e-03 0.00e+00 0.00e+00 3.09e-04 3.09e-04 3.09e-04 3.09e-04 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 100Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 1.836 ( 1.196 1.196 0.000) 1.691 1.840 ( 1.033 1.033 0.000) 1.461 2.525 ( 6.838 6.838 0.000) 9.671 2.641 ( -2.974 -2.974 0.000) 4.206 2.873 ( 3.231 3.231 0.000) 4.569 2.975 ( -5.369 -5.369 0.000) 7.593 3.532 ( 6.421 6.421 0.000) 9.081 3.540 ( 4.946 4.946 0.000) 6.994 3.683 ( 10.442 10.442 0.000) 14.768 3.964 ( -8.702 -8.702 0.000) 12.306 3.996 ( 2.175 2.175 0.000) 3.077 4.184 ( -9.691 -9.691 -0.000) 13.705 4.237 ( -2.549 -2.549 0.000) 3.605 4.294 ( -7.083 -7.083 0.000) 10.018 5.877 ( 1.798 1.798 0.000) 2.543 5.934 ( -3.345 -3.345 0.000) 4.730 6.461 ( -1.419 -1.419 0.000) 2.007 6.505 ( -5.296 -5.296 0.000) 7.489 9.546 ( 1.613 1.613 0.000) 2.281 9.611 ( -4.481 -4.481 0.000) 6.337 10.596 ( 7.428 7.428 0.000) 10.505 10.733 ( -4.922 -4.922 0.000) 6.961 11.110 ( 13.071 13.071 0.000) 18.485 11.302 ( -3.671 -3.671 0.000) 5.191 12.656 ( 9.767 9.767 0.000) 13.813 12.834 ( 0.152 0.152 0.000) 0.216 12.914 ( -3.391 -3.391 0.000) 4.796 12.989 ( -4.536 -4.536 0.000) 6.414 13.654 ( 0.359 0.359 -0.000) 0.508 13.704 ( -4.407 -4.407 -0.000) 6.232 13.736 ( -0.385 -0.385 0.000) 0.545 13.759 ( -1.485 -1.485 0.000) 2.100 14.824 ( -0.992 -0.992 0.000) 1.402 14.923 ( -9.560 -9.560 0.000) 13.520 15.333 ( -0.715 -0.715 0.000) 1.012 15.356 ( -2.806 -2.806 0.000) 3.968 15.497 ( -0.851 -0.851 0.000) 1.204 15.520 ( -2.966 -2.966 0.000) 4.195 15.994 ( 1.233 1.233 0.000) 1.744 16.001 ( 0.557 0.557 0.000) 0.788 16.820 ( 4.483 4.483 0.000) 6.340 16.874 ( 0.306 0.306 0.000) 0.432 16.966 ( 0.447 0.447 0.000) 0.632 17.002 ( -1.967 -1.967 0.000) 2.782 17.373 ( 1.393 1.393 0.000) 1.970 17.379 ( 0.912 0.912 0.000) 1.290 17.390 ( 1.527 1.527 0.000) 2.160 17.399 ( 0.814 0.814 0.000) 1.152=================== 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 3/28224 10.0 850.426 850.426 808.433 -0.000 -0.000 0.000 3/28224 20.0 357.724 357.724 251.259 -0.000 -0.000 0.000 3/28224 30.0 181.802 181.802 117.235 -0.000 -0.000 0.000 3/28224 40.0 117.564 117.564 70.964 -0.000 -0.000 0.000 3/28224 50.0 87.386 87.386 50.173 -0.000 -0.000 0.000 3/28224 60.0 70.174 70.174 38.846 -0.000 -0.000 0.000 3/28224 70.0 58.901 58.901 31.766 -0.000 -0.000 0.000 3/28224 80.0 50.765 50.765 26.888 -0.000 -0.000 0.000 3/28224 90.0 44.495 44.495 23.292 -0.000 -0.000 0.000 3/28224 100.0 39.460 39.460 20.514 -0.000 -0.000 0.000 3/28224 110.0 35.312 35.312 18.294 -0.000 -0.000 0.000 3/28224 120.0 31.840 31.840 16.479 -0.000 -0.000 0.000 3/28224 130.0 28.904 28.904 14.969 -0.000 -0.000 0.000 3/28224 140.0 26.402 26.402 13.694 -0.000 -0.000 0.000 3/28224 150.0 24.254 24.254 12.607 -0.000 -0.000 0.000 3/28224 160.0 22.400 22.400 11.670 -0.000 -0.000 0.000 3/28224 170.0 20.789 20.789 10.857 -0.000 -0.000 0.000 3/28224 180.0 19.382 19.382 10.145 -0.000 -0.000 0.000 3/28224 190.0 18.145 18.145 9.518 -0.000 -0.000 0.000 3/28224 200.0 17.052 17.052 8.963 -0.000 -0.000 0.000 3/28224 210.0 16.080 16.080 8.467 -0.000 -0.000 0.000 3/28224 220.0 15.212 15.212 8.023 -0.000 -0.000 0.000 3/28224 230.0 14.433 14.433 7.623 -0.000 -0.000 0.000 3/28224 240.0 13.730 13.730 7.261 -0.000 -0.000 0.000 3/28224 250.0 13.093 13.093 6.932 -0.000 -0.000 0.000 3/28224 260.0 12.513 12.513 6.632 -0.000 -0.000 0.000 3/28224 270.0 11.984 11.984 6.357 -0.000 -0.000 0.000 3/28224 280.0 11.498 11.498 6.104 -0.000 -0.000 0.000 3/28224 290.0 11.052 11.052 5.871 -0.000 -0.000 0.000 3/28224 300.0 10.639 10.639 5.655 -0.000 -0.000 0.000 3/28224 310.0 10.258 10.258 5.455 -0.000 -0.000 0.000 3/28224 320.0 9.903 9.903 5.268 -0.000 -0.000 0.000 3/28224 330.0 9.573 9.573 5.095 -0.000 -0.000 0.000 3/28224 340.0 9.265 9.265 4.932 -0.000 -0.000 0.000 3/28224 350.0 8.977 8.977 4.780 -0.000 -0.000 0.000 3/28224 360.0 8.707 8.707 4.637 -0.000 -0.000 0.000 3/28224 370.0 8.453 8.453 4.503 -0.000 -0.000 0.000 3/28224 380.0 8.214 8.214 4.376 -0.000 -0.000 0.000 3/28224 390.0 7.989 7.989 4.257 -0.000 -0.000 0.000 3/28224 400.0 7.776 7.776 4.144 -0.000 -0.000 0.000 3/28224 410.0 7.574 7.574 4.037 -0.000 -0.000 0.000 3/28224 420.0 7.383 7.383 3.935 -0.000 -0.000 0.000 3/28224 430.0 7.202 7.202 3.839 -0.000 -0.000 0.000 3/28224 440.0 7.030 7.030 3.747 -0.000 -0.000 0.000 3/28224 450.0 6.866 6.866 3.659 -0.000 -0.000 0.000 3/28224 460.0 6.710 6.710 3.576 -0.000 -0.000 0.000 3/28224 470.0 6.560 6.560 3.497 -0.000 -0.000 0.000 3/28224 480.0 6.418 6.418 3.421 -0.000 -0.000 0.000 3/28224 490.0 6.282 6.282 3.348 -0.000 -0.000 0.000 3/28224 500.0 6.151 6.151 3.278 -0.000 -0.000 0.000 3/28224 510.0 6.026 6.026 3.212 -0.000 -0.000 0.000 3/28224 520.0 5.907 5.907 3.147 -0.000 -0.000 0.000 3/28224 530.0 5.792 5.792 3.086 -0.000 -0.000 0.000 3/28224 540.0 5.681 5.681 3.027 -0.000 -0.000 0.000 3/28224 550.0 5.575 5.575 2.970 -0.000 -0.000 0.000 3/28224 560.0 5.473 5.473 2.915 -0.000 -0.000 0.000 3/28224 570.0 5.374 5.374 2.863 -0.000 -0.000 0.000 3/28224 580.0 5.279 5.279 2.812 -0.000 -0.000 0.000 3/28224 590.0 5.188 5.188 2.763 -0.000 -0.000 0.000 3/28224 600.0 5.099 5.099 2.716 -0.000 -0.000 0.000 3/28224 610.0 5.014 5.014 2.670 -0.000 -0.000 0.000 3/28224 620.0 4.931 4.931 2.626 -0.000 -0.000 0.000 3/28224 630.0 4.852 4.852 2.583 -0.000 -0.000 0.000 3/28224 640.0 4.774 4.774 2.542 -0.000 -0.000 0.000 3/28224 650.0 4.700 4.700 2.502 -0.000 -0.000 0.000 3/28224 660.0 4.627 4.627 2.463 -0.000 -0.000 0.000 3/28224 670.0 4.557 4.557 2.426 -0.000 -0.000 0.000 3/28224 680.0 4.489 4.489 2.389 -0.000 -0.000 0.000 3/28224 690.0 4.423 4.423 2.354 -0.000 -0.000 0.000 3/28224 700.0 4.359 4.359 2.320 -0.000 -0.000 0.000 3/28224 710.0 4.297 4.297 2.286 -0.000 -0.000 0.000 3/28224 720.0 4.237 4.237 2.254 -0.000 -0.000 0.000 3/28224 730.0 4.178 4.178 2.223 -0.000 -0.000 0.000 3/28224 740.0 4.121 4.121 2.192 -0.000 -0.000 0.000 3/28224 750.0 4.066 4.066 2.163 -0.000 -0.000 0.000 3/28224 760.0 4.012 4.012 2.134 -0.000 -0.000 0.000 3/28224 770.0 3.959 3.959 2.105 -0.000 -0.000 0.000 3/28224 780.0 3.908 3.908 2.078 -0.000 -0.000 0.000 3/28224 790.0 3.858 3.858 2.051 -0.000 -0.000 0.000 3/28224 800.0 3.810 3.810 2.025 -0.000 -0.000 0.000 3/28224 810.0 3.762 3.762 2.000 -0.000 -0.000 0.000 3/28224 820.0 3.716 3.716 1.975 -0.000 -0.000 0.000 3/28224 830.0 3.671 3.671 1.951 -0.000 -0.000 0.000 3/28224 840.0 3.627 3.627 1.928 -0.000 -0.000 0.000 3/28224 850.0 3.584 3.584 1.905 -0.000 -0.000 0.000 3/28224 860.0 3.542 3.542 1.882 -0.000 -0.000 0.000 3/28224 870.0 3.501 3.501 1.861 -0.000 -0.000 0.000 3/28224 880.0 3.462 3.462 1.839 -0.000 -0.000 0.000 3/28224 890.0 3.423 3.423 1.818 -0.000 -0.000 0.000 3/28224 900.0 3.384 3.384 1.798 -0.000 -0.000 0.000 3/28224 910.0 3.347 3.347 1.778 -0.000 -0.000 0.000 3/28224 920.0 3.311 3.311 1.759 -0.000 -0.000 0.000 3/28224 930.0 3.275 3.275 1.739 -0.000 -0.000 0.000 3/28224 940.0 3.240 3.240 1.721 -0.000 -0.000 0.000 3/28224 950.0 3.206 3.206 1.702 -0.000 -0.000 0.000 3/28224 960.0 3.172 3.172 1.685 -0.000 -0.000 0.000 3/28224 970.0 3.140 3.140 1.667 -0.000 -0.000 0.000 3/28224 980.0 3.108 3.108 1.650 -0.000 -0.000 0.000 3/28224 990.0 3.076 3.076 1.633 -0.000 -0.000 0.000 3/28224 1000.0 3.045 3.045 1.617 -0.000 -0.000 0.000 3/28224Thermal conductivity related properties were written into "kappa-m7712.hdf5".Summary of calculation was written in "phono3py.yaml".-------------------------[time 2026-01-08 15:22:21]------------------------- _ ___ _ __ __| | / _ \ '_ \ / _` | | __/ | | | (_| | \___|_| |_|\__,_|