----------------------------- ------- calculate fc2 ------- ----------------------------- _ _ __ | |__ ___ _ __ ___ _ __ _ _ | '_ \| '_ \ / _ \| '_ \ / _ \ | '_ \| | | | | |_) | | | | (_) | | | | (_) || |_) | |_| | | .__/|_| |_|\___/|_| |_|\___(_) .__/ \__, | |_| |_| |___/ 2.47.1 -------------------------[time 2026-01-07 23:56:48]------------------------- Compiled with OpenMP support (max 128 threads). Running in phonopy.load mode. Python version 3.14.2 Spglib version 2.6.1 Crystal structure was read from "phonopy_mlp_eval_fc2_dataset.yaml.xz". Unit of length: angstrom Settings: Supercell: [2 2 1] Primitive matrix: [ 0.66666667 -0.33333333 -0.33333333] [ 0.33333333 0.33333333 -0.66666667] [0.33333333 0.33333333 0.33333333] Spacegroup: R-3m (166) Number of symmetry operations in supercell: 144 ------------------------------ primitive cell ------------------------------ Lattice vectors: a 2.800201639584809 1.616697170399518 8.664791159999991 b -2.800201639584804 1.616697170399518 8.664791159999991 c 0.000000000000003 -3.233394340799041 8.664791159999991 Atomic positions (fractional): *1 P 0.91547192987429 0.91547192987429 0.91547192987429 30.974 2 P 0.08452807012571 0.08452807012571 0.08452807012571 30.974 *3 K 0.79140979389883 0.79140979389883 0.79140979389884 39.098 4 K 0.20859020610116 0.20859020610117 0.20859020610116 39.098 *5 K 0.61526255722470 0.61526255722470 0.61526255722470 39.098 6 K 0.38473744277530 0.38473744277530 0.38473744277530 39.098 *7 Zn 0.00000000000000 0.00000000000000 0.00000000000000 65.380 -------------------------------- unit cell --------------------------------- Lattice vectors: a 5.600403279169614 0.000000000000000 0.000000000000000 b -2.800201639584807 4.850091511198559 0.000000000000000 c 0.000000000000000 0.000000000000000 25.994373480000000 Atomic positions (fractional): *1 P 0.66666666666667 0.33333333333333 0.24880526320762 30.974 > 1 2 P 0.00000000000000 0.00000000000000 0.08452807012571 30.974 > 2 3 P 0.33333333333333 0.66666666666667 0.58213859654096 30.974 > 1 4 P 0.66666666666667 0.33333333333333 0.41786140345904 30.974 > 2 5 P 0.00000000000000 0.00000000000000 0.91547192987429 30.974 > 1 6 P 0.33333333333333 0.66666666666667 0.75119473679238 30.974 > 2 *7 K 0.66666666666667 0.33333333333333 0.12474312723217 39.098 > 3 8 K 0.00000000000000 0.00000000000000 0.20859020610116 39.098 > 4 *9 K 0.33333333333333 0.66666666666667 0.28192922389137 39.098 > 5 10 K 0.33333333333333 0.66666666666667 0.05140410944197 39.098 > 6 11 K 0.33333333333333 0.66666666666667 0.45807646056550 39.098 > 3 12 K 0.66666666666667 0.33333333333333 0.54192353943450 39.098 > 4 13 K 0.00000000000000 0.00000000000000 0.61526255722470 39.098 > 5 14 K 0.00000000000000 0.00000000000000 0.38473744277530 39.098 > 6 15 K 0.00000000000000 0.00000000000000 0.79140979389884 39.098 > 3 16 K 0.33333333333333 0.66666666666667 0.87525687276783 39.098 > 4 17 K 0.66666666666667 0.33333333333333 0.94859589055803 39.098 > 5 18 K 0.66666666666667 0.33333333333333 0.71807077610863 39.098 > 6 *19 Zn 0.00000000000000 0.00000000000000 0.00000000000000 65.380 > 7 20 Zn 0.66666666666667 0.33333333333333 0.33333333333333 65.380 > 7 21 Zn 0.33333333333333 0.66666666666667 0.66666666666667 65.380 > 7 -------------------------------- super cell -------------------------------- Lattice vectors: a 11.200806558339227 0.000000000000000 0.000000000000000 b -5.600403279169614 9.700183022397118 0.000000000000000 c 0.000000000000000 0.000000000000000 25.994373480000000 Atomic positions (fractional): *1 P 0.33333333333333 0.16666666666667 0.24880526320762 30.974 > 1 2 P 0.83333333333333 0.16666666666667 0.24880526320762 30.974 > 1 3 P 0.33333333333333 0.66666666666667 0.24880526320762 30.974 > 1 4 P 0.83333333333333 0.66666666666667 0.24880526320762 30.974 > 1 5 P 0.00000000000000 0.00000000000000 0.08452807012571 30.974 > 2 6 P 0.50000000000000 0.00000000000000 0.08452807012571 30.974 > 2 7 P 0.00000000000000 0.50000000000000 0.08452807012571 30.974 > 2 8 P 0.50000000000000 0.50000000000000 0.08452807012571 30.974 > 2 9 P 0.16666666666667 0.33333333333333 0.58213859654096 30.974 > 1 10 P 0.66666666666667 0.33333333333333 0.58213859654096 30.974 > 1 11 P 0.16666666666667 0.83333333333333 0.58213859654096 30.974 > 1 12 P 0.66666666666667 0.83333333333333 0.58213859654096 30.974 > 1 13 P 0.33333333333333 0.16666666666667 0.41786140345904 30.974 > 2 14 P 0.83333333333333 0.16666666666667 0.41786140345904 30.974 > 2 15 P 0.33333333333333 0.66666666666667 0.41786140345904 30.974 > 2 16 P 0.83333333333333 0.66666666666667 0.41786140345904 30.974 > 2 17 P 0.00000000000000 0.00000000000000 0.91547192987429 30.974 > 1 18 P 0.50000000000000 0.00000000000000 0.91547192987429 30.974 > 1 19 P 0.00000000000000 0.50000000000000 0.91547192987429 30.974 > 1 20 P 0.50000000000000 0.50000000000000 0.91547192987429 30.974 > 1 21 P 0.16666666666667 0.33333333333333 0.75119473679238 30.974 > 2 22 P 0.66666666666667 0.33333333333333 0.75119473679238 30.974 > 2 23 P 0.16666666666667 0.83333333333333 0.75119473679238 30.974 > 2 24 P 0.66666666666667 0.83333333333333 0.75119473679238 30.974 > 2 *25 K 0.33333333333333 0.16666666666667 0.12474312723217 39.098 > 3 26 K 0.83333333333333 0.16666666666667 0.12474312723217 39.098 > 3 27 K 0.33333333333333 0.66666666666667 0.12474312723217 39.098 > 3 28 K 0.83333333333333 0.66666666666667 0.12474312723217 39.098 > 3 29 K 0.00000000000000 0.00000000000000 0.20859020610116 39.098 > 4 30 K 0.50000000000000 0.00000000000000 0.20859020610116 39.098 > 4 31 K 0.00000000000000 0.50000000000000 0.20859020610116 39.098 > 4 32 K 0.50000000000000 0.50000000000000 0.20859020610116 39.098 > 4 *33 K 0.16666666666667 0.33333333333333 0.28192922389137 39.098 > 5 34 K 0.66666666666667 0.33333333333333 0.28192922389137 39.098 > 5 35 K 0.16666666666667 0.83333333333333 0.28192922389137 39.098 > 5 36 K 0.66666666666667 0.83333333333333 0.28192922389137 39.098 > 5 37 K 0.16666666666667 0.33333333333333 0.05140410944197 39.098 > 6 38 K 0.66666666666667 0.33333333333333 0.05140410944197 39.098 > 6 39 K 0.16666666666667 0.83333333333333 0.05140410944197 39.098 > 6 40 K 0.66666666666667 0.83333333333333 0.05140410944197 39.098 > 6 41 K 0.16666666666667 0.33333333333333 0.45807646056550 39.098 > 3 42 K 0.66666666666667 0.33333333333333 0.45807646056550 39.098 > 3 43 K 0.16666666666667 0.83333333333333 0.45807646056550 39.098 > 3 44 K 0.66666666666667 0.83333333333333 0.45807646056550 39.098 > 3 45 K 0.33333333333333 0.16666666666667 0.54192353943450 39.098 > 4 46 K 0.83333333333333 0.16666666666667 0.54192353943450 39.098 > 4 47 K 0.33333333333333 0.66666666666667 0.54192353943450 39.098 > 4 48 K 0.83333333333333 0.66666666666667 0.54192353943450 39.098 > 4 49 K 0.00000000000000 0.00000000000000 0.61526255722470 39.098 > 5 50 K 0.50000000000000 0.00000000000000 0.61526255722470 39.098 > 5 51 K 0.00000000000000 0.50000000000000 0.61526255722470 39.098 > 5 52 K 0.50000000000000 0.50000000000000 0.61526255722470 39.098 > 5 53 K 0.00000000000000 0.00000000000000 0.38473744277530 39.098 > 6 54 K 0.50000000000000 0.00000000000000 0.38473744277530 39.098 > 6 55 K 0.00000000000000 0.50000000000000 0.38473744277530 39.098 > 6 56 K 0.50000000000000 0.50000000000000 0.38473744277530 39.098 > 6 57 K 0.00000000000000 0.00000000000000 0.79140979389884 39.098 > 3 58 K 0.50000000000000 0.00000000000000 0.79140979389884 39.098 > 3 59 K 0.00000000000000 0.50000000000000 0.79140979389884 39.098 > 3 60 K 0.50000000000000 0.50000000000000 0.79140979389884 39.098 > 3 61 K 0.16666666666667 0.33333333333333 0.87525687276783 39.098 > 4 62 K 0.66666666666667 0.33333333333333 0.87525687276783 39.098 > 4 63 K 0.16666666666667 0.83333333333333 0.87525687276783 39.098 > 4 64 K 0.66666666666667 0.83333333333333 0.87525687276783 39.098 > 4 65 K 0.33333333333333 0.16666666666667 0.94859589055803 39.098 > 5 66 K 0.83333333333333 0.16666666666667 0.94859589055803 39.098 > 5 67 K 0.33333333333333 0.66666666666667 0.94859589055803 39.098 > 5 68 K 0.83333333333333 0.66666666666667 0.94859589055803 39.098 > 5 69 K 0.33333333333333 0.16666666666667 0.71807077610863 39.098 > 6 70 K 0.83333333333333 0.16666666666667 0.71807077610863 39.098 > 6 71 K 0.33333333333333 0.66666666666667 0.71807077610863 39.098 > 6 72 K 0.83333333333333 0.66666666666667 0.71807077610863 39.098 > 6 *73 Zn 0.00000000000000 0.00000000000000 0.00000000000000 65.380 > 7 74 Zn 0.50000000000000 0.00000000000000 0.00000000000000 65.380 > 7 75 Zn 0.00000000000000 0.50000000000000 0.00000000000000 65.380 > 7 76 Zn 0.50000000000000 0.50000000000000 0.00000000000000 65.380 > 7 77 Zn 0.33333333333333 0.16666666666667 0.33333333333333 65.380 > 7 78 Zn 0.83333333333333 0.16666666666667 0.33333333333333 65.380 > 7 79 Zn 0.33333333333333 0.66666666666667 0.33333333333333 65.380 > 7 80 Zn 0.83333333333333 0.66666666666667 0.33333333333333 65.380 > 7 81 Zn 0.16666666666667 0.33333333333333 0.66666666666667 65.380 > 7 82 Zn 0.66666666666667 0.33333333333333 0.66666666666667 65.380 > 7 83 Zn 0.16666666666667 0.83333333333333 0.66666666666667 65.380 > 7 84 Zn 0.66666666666667 0.83333333333333 0.66666666666667 65.380 > 7 ---------------------------------------------------------------------------- NAC parameters were read from "phonopy_mlp_eval_fc2_dataset.yaml.xz". --------------------------- Dielectric constant ---------------------------- 4.3915609 -0.0000000 0.0000000 0.0000000 4.3915609 0.0000000 0.0000000 0.0000000 5.6957017 -------------------------- Born effective charges -------------------------- 1 P -1.6501808 0.0000000 0.0000000 -0.0000000 -1.6501808 0.0000000 0.0000000 0.0000000 -3.0407337 2 P -1.6501808 0.0000000 0.0000000 -0.0000000 -1.6501808 0.0000000 0.0000000 0.0000000 -3.0407337 3 K 0.9106025 -0.0000000 0.0000000 0.0000000 0.9106025 0.0000000 0.0000000 0.0000000 1.3383936 4 K 0.9106025 -0.0000000 0.0000000 0.0000000 0.9106025 0.0000000 0.0000000 0.0000000 1.3383936 5 K 1.0775506 -0.0000000 0.0000000 0.0000000 1.0775506 0.0000000 0.0000000 0.0000000 0.6873462 6 K 1.0775506 -0.0000000 0.0000000 0.0000000 1.0775506 0.0000000 0.0000000 0.0000000 0.6873462 7 Zn -0.6759446 0.0000000 0.0000000 0.0000000 -0.6759446 0.0000000 0.0000000 0.0000000 2.0299880 ---------------------------------------------------------------------------- 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: 252/252 Permutation basis: 3486/3486 Construct permutation basis matrix. Finding block diagonal structure in projector. Using scipy connected_components. Rank of projector: 294 Number of blocks in projector: 324 Finding block diagonal structure in projector. Using scipy connected_components. Number of blocks in projector (Sum rule): 3 --- Eigsh_solver_block: 1 / 3 --- Block_size: 132 Use standard eigh solver. --- Eigsh_solver_block: 2 / 3 --- Block_size: 88 Use standard eigh solver. --- Eigsh_solver_block: 3 / 3 --- Block_size: 74 Use standard eigh solver. Tree of FC basis block matrices: - (294, 286), data: False |-- (74, 74), data: True |-- (88, 84), data: True |-- (132, 128), data: True ----- Solver_atoms: 1 -- 84 / 84 Time (Solver_compr_matrix_reshape): 0.004 Solver_block: 80 / 80 - Time: 0.130 Solver: Calculate X.T @ X and X.T @ y (disp @ compr @ eigvecs).T @ (disp @ compr @ eigvecs): 0.135 --------------------------------- Symfc end -------------------------------- Max drift of force constants: -0.00000000 (zz) -0.00000000 (zz) Permutation basis: 252/252 Permutation basis: 3486/3486 Construct permutation basis matrix. Finding block diagonal structure in projector. Using scipy connected_components. Rank of projector: 294 Number of blocks in projector: 324 Finding block diagonal structure in projector. Using scipy connected_components. Number of blocks in projector (Sum rule): 3 --- Eigsh_solver_block: 1 / 3 --- Block_size: 132 Use standard eigh solver. --- Eigsh_solver_block: 2 / 3 --- Block_size: 88 Use standard eigh solver. --- Eigsh_solver_block: 3 / 3 --- Block_size: 74 Use standard eigh solver. Tree of FC basis block matrices: - (294, 286), data: False |-- (74, 74), data: True |-- (88, 84), data: True |-- (132, 128), data: True Max 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 2026-01-07 23:56:51]------------------------- _ ___ _ __ __| | / _ \ '_ \ / _` | | __/ | | | (_| | \___|_| |_|\__,_| ---------------------------- ------ calculate fc3 ------- ---------------------------- _ _____ _ __ | |__ ___ _ __ ___|___ / _ __ _ _ | '_ \| '_ \ / _ \| '_ \ / _ \ |_ \| '_ \| | | | | |_) | | | | (_) | | | | (_) |__) | |_) | |_| | | .__/|_| |_|\___/|_| |_|\___/____/| .__/ \__, | |_| |_| |___/ 3.23.0 -------------------------[time 2026-01-07 23:56:52]------------------------- Compiled with OpenMP support (max 128 threads). Running in phono3py.load mode. Python version 3.14.2 Spglib version 2.6.1 ----------------------------- General settings ----------------------------- Run mode: force constants HDF5 data compression filter: gzip Crystal structure was read from "phono3py_mlp_eval_fc3_disp.yaml.xz". Supercell (dim): [2 2 1] Primitive matrix: [ 0.66666667 -0.33333333 -0.33333333] [ 0.33333333 0.33333333 -0.66666667] [0.33333333 0.33333333 0.33333333] Spacegroup: R-3m (166) ------------------------------ primitive cell ------------------------------ Lattice vectors: a 2.800201639584809 1.616697170399518 8.664791159999991 b -2.800201639584804 1.616697170399518 8.664791159999991 c 0.000000000000003 -3.233394340799041 8.664791159999991 Atomic positions (fractional): 1 P 0.91547192987429 0.91547192987429 0.91547192987429 30.974 2 P 0.08452807012571 0.08452807012571 0.08452807012571 30.974 3 K 0.79140979389883 0.79140979389883 0.79140979389884 39.098 4 K 0.20859020610116 0.20859020610117 0.20859020610116 39.098 5 K 0.61526255722470 0.61526255722470 0.61526255722470 39.098 6 K 0.38473744277530 0.38473744277530 0.38473744277530 39.098 7 Zn 0.00000000000000 0.00000000000000 0.00000000000000 65.380 -------------------------------- supercell --------------------------------- Lattice vectors: a 11.200806558339227 0.000000000000000 0.000000000000000 b -5.600403279169614 9.700183022397118 0.000000000000000 c 0.000000000000000 0.000000000000000 25.994373480000000 Atomic positions (fractional): 1 P 0.33333333333333 0.16666666666667 0.24880526320762 30.974 > 1 2 P 0.83333333333333 0.16666666666667 0.24880526320762 30.974 > 1 3 P 0.33333333333333 0.66666666666667 0.24880526320762 30.974 > 1 4 P 0.83333333333333 0.66666666666667 0.24880526320762 30.974 > 1 5 P 0.00000000000000 0.00000000000000 0.08452807012571 30.974 > 5 6 P 0.50000000000000 0.00000000000000 0.08452807012571 30.974 > 5 7 P 0.00000000000000 0.50000000000000 0.08452807012571 30.974 > 5 8 P 0.50000000000000 0.50000000000000 0.08452807012571 30.974 > 5 9 P 0.16666666666667 0.33333333333333 0.58213859654096 30.974 > 1 10 P 0.66666666666667 0.33333333333333 0.58213859654096 30.974 > 1 11 P 0.16666666666667 0.83333333333333 0.58213859654096 30.974 > 1 12 P 0.66666666666667 0.83333333333333 0.58213859654096 30.974 > 1 13 P 0.33333333333333 0.16666666666667 0.41786140345904 30.974 > 5 14 P 0.83333333333333 0.16666666666667 0.41786140345904 30.974 > 5 15 P 0.33333333333333 0.66666666666667 0.41786140345904 30.974 > 5 16 P 0.83333333333333 0.66666666666667 0.41786140345904 30.974 > 5 17 P 0.00000000000000 0.00000000000000 0.91547192987429 30.974 > 1 18 P 0.50000000000000 0.00000000000000 0.91547192987429 30.974 > 1 19 P 0.00000000000000 0.50000000000000 0.91547192987429 30.974 > 1 20 P 0.50000000000000 0.50000000000000 0.91547192987429 30.974 > 1 21 P 0.16666666666667 0.33333333333333 0.75119473679238 30.974 > 5 22 P 0.66666666666667 0.33333333333333 0.75119473679238 30.974 > 5 23 P 0.16666666666667 0.83333333333333 0.75119473679238 30.974 > 5 24 P 0.66666666666667 0.83333333333333 0.75119473679238 30.974 > 5 25 K 0.33333333333333 0.16666666666667 0.12474312723217 39.098 > 25 26 K 0.83333333333333 0.16666666666667 0.12474312723217 39.098 > 25 27 K 0.33333333333333 0.66666666666667 0.12474312723217 39.098 > 25 28 K 0.83333333333333 0.66666666666667 0.12474312723217 39.098 > 25 29 K 0.00000000000000 0.00000000000000 0.20859020610116 39.098 > 29 30 K 0.50000000000000 0.00000000000000 0.20859020610116 39.098 > 29 31 K 0.00000000000000 0.50000000000000 0.20859020610116 39.098 > 29 32 K 0.50000000000000 0.50000000000000 0.20859020610116 39.098 > 29 33 K 0.16666666666667 0.33333333333333 0.28192922389137 39.098 > 33 34 K 0.66666666666667 0.33333333333333 0.28192922389137 39.098 > 33 35 K 0.16666666666667 0.83333333333333 0.28192922389137 39.098 > 33 36 K 0.66666666666667 0.83333333333333 0.28192922389137 39.098 > 33 37 K 0.16666666666667 0.33333333333333 0.05140410944197 39.098 > 37 38 K 0.66666666666667 0.33333333333333 0.05140410944197 39.098 > 37 39 K 0.16666666666667 0.83333333333333 0.05140410944197 39.098 > 37 40 K 0.66666666666667 0.83333333333333 0.05140410944197 39.098 > 37 41 K 0.16666666666667 0.33333333333333 0.45807646056550 39.098 > 25 42 K 0.66666666666667 0.33333333333333 0.45807646056550 39.098 > 25 43 K 0.16666666666667 0.83333333333333 0.45807646056550 39.098 > 25 44 K 0.66666666666667 0.83333333333333 0.45807646056550 39.098 > 25 45 K 0.33333333333333 0.16666666666667 0.54192353943450 39.098 > 29 46 K 0.83333333333333 0.16666666666667 0.54192353943450 39.098 > 29 47 K 0.33333333333333 0.66666666666667 0.54192353943450 39.098 > 29 48 K 0.83333333333333 0.66666666666667 0.54192353943450 39.098 > 29 49 K 0.00000000000000 0.00000000000000 0.61526255722470 39.098 > 33 50 K 0.50000000000000 0.00000000000000 0.61526255722470 39.098 > 33 51 K 0.00000000000000 0.50000000000000 0.61526255722470 39.098 > 33 52 K 0.50000000000000 0.50000000000000 0.61526255722470 39.098 > 33 53 K 0.00000000000000 0.00000000000000 0.38473744277530 39.098 > 37 54 K 0.50000000000000 0.00000000000000 0.38473744277530 39.098 > 37 55 K 0.00000000000000 0.50000000000000 0.38473744277530 39.098 > 37 56 K 0.50000000000000 0.50000000000000 0.38473744277530 39.098 > 37 57 K 0.00000000000000 0.00000000000000 0.79140979389884 39.098 > 25 58 K 0.50000000000000 0.00000000000000 0.79140979389884 39.098 > 25 59 K 0.00000000000000 0.50000000000000 0.79140979389884 39.098 > 25 60 K 0.50000000000000 0.50000000000000 0.79140979389884 39.098 > 25 61 K 0.16666666666667 0.33333333333333 0.87525687276783 39.098 > 29 62 K 0.66666666666667 0.33333333333333 0.87525687276783 39.098 > 29 63 K 0.16666666666667 0.83333333333333 0.87525687276783 39.098 > 29 64 K 0.66666666666667 0.83333333333333 0.87525687276783 39.098 > 29 65 K 0.33333333333333 0.16666666666667 0.94859589055803 39.098 > 33 66 K 0.83333333333333 0.16666666666667 0.94859589055803 39.098 > 33 67 K 0.33333333333333 0.66666666666667 0.94859589055803 39.098 > 33 68 K 0.83333333333333 0.66666666666667 0.94859589055803 39.098 > 33 69 K 0.33333333333333 0.16666666666667 0.71807077610863 39.098 > 37 70 K 0.83333333333333 0.16666666666667 0.71807077610863 39.098 > 37 71 K 0.33333333333333 0.66666666666667 0.71807077610863 39.098 > 37 72 K 0.83333333333333 0.66666666666667 0.71807077610863 39.098 > 37 73 Zn 0.00000000000000 0.00000000000000 0.00000000000000 65.380 > 73 74 Zn 0.50000000000000 0.00000000000000 0.00000000000000 65.380 > 73 75 Zn 0.00000000000000 0.50000000000000 0.00000000000000 65.380 > 73 76 Zn 0.50000000000000 0.50000000000000 0.00000000000000 65.380 > 73 77 Zn 0.33333333333333 0.16666666666667 0.33333333333333 65.380 > 73 78 Zn 0.83333333333333 0.16666666666667 0.33333333333333 65.380 > 73 79 Zn 0.33333333333333 0.66666666666667 0.33333333333333 65.380 > 73 80 Zn 0.83333333333333 0.66666666666667 0.33333333333333 65.380 > 73 81 Zn 0.16666666666667 0.33333333333333 0.66666666666667 65.380 > 73 82 Zn 0.66666666666667 0.33333333333333 0.66666666666667 65.380 > 73 83 Zn 0.16666666666667 0.83333333333333 0.66666666666667 65.380 > 73 84 Zn 0.66666666666667 0.83333333333333 0.66666666666667 65.380 > 73 ---------------------------------------------------------------------------- NAC parameters were read from "phono3py_mlp_eval_fc3_disp.yaml.xz". --------------------------- Dielectric constant ---------------------------- 4.3915609 -0.0000000 0.0000000 0.0000000 4.3915609 0.0000000 0.0000000 0.0000000 5.6957017 -------------------------- Born effective charges -------------------------- 1 P -1.6501808 0.0000000 0.0000000 -0.0000000 -1.6501808 0.0000000 0.0000000 0.0000000 -3.0407337 2 P -1.6501808 0.0000000 0.0000000 -0.0000000 -1.6501808 0.0000000 0.0000000 0.0000000 -3.0407337 3 K 0.9106025 -0.0000000 0.0000000 0.0000000 0.9106025 0.0000000 0.0000000 0.0000000 1.3383936 4 K 0.9106025 -0.0000000 0.0000000 0.0000000 0.9106025 0.0000000 0.0000000 0.0000000 1.3383936 5 K 1.0775506 -0.0000000 0.0000000 0.0000000 1.0775506 0.0000000 0.0000000 0.0000000 0.6873462 6 K 1.0775506 -0.0000000 0.0000000 0.0000000 1.0775506 0.0000000 0.0000000 0.0000000 0.6873462 7 Zn -0.6759446 0.0000000 0.0000000 0.0000000 -0.6759446 0.0000000 0.0000000 0.0000000 2.0299880 ---------------------------------------------------------------------------- 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[ 25, 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[ 73, x, x ] using numpy.linalg.pinv. Displacements (in Angstrom): [ 0.0100 0.0000 0.0000] [-0.0100 0.0000 0.0000] [ 0.0000 0.0000 0.0100] [ 0.0000 0.0000 -0.0100] Expanding fc3. Symmetrizing fc3 by traditional approach (N=3). Symmetrizing fc2 by traditional approach (N=3). Max drift of fc3: -0.00000010 (zzz) -0.00000010 (zzz) -0.00000010 (zzz) fc3 was written into "fc3.hdf5". Max drift of fc2: 0.00000000 (zz) 0.00000000 (zz) fc2 was written into "fc2.hdf5". --------------------------- Calculation settings --------------------------- Non-analytical term correction (NAC): True NAC unit conversion factor: 14.39965 BZ integration: Tetrahedron-method Temperatures: 0.0 300.0 Cutoff frequency: 0.01 Frequency conversion factor to THz: 15.63330 ----------- None of ph-ph interaction calculation was performed. ----------- Summary of calculation was written in "phono3py.yaml". -------------------------[time 2026-01-07 23:56:57]------------------------- _ ___ _ __ __| | / _ \ '_ \ / _` | | __/ | | | (_| | \___|_| |_|\__,_| ---------------------------- ------ calculate LTC ------- ---------------------------- _ _____ _ __ | |__ ___ _ __ ___|___ / _ __ _ _ | '_ \| '_ \ / _ \| '_ \ / _ \ |_ \| '_ \| | | | | |_) | | | | (_) | | | | (_) |__) | |_) | |_| | | .__/|_| |_|\___/|_| |_|\___/____/| .__/ \__, | |_| |_| |___/ 3.23.0 -------------------------[time 2026-01-07 23:56:57]------------------------- Compiled with OpenMP support (max 128 threads). Running in phono3py.load mode. Python version 3.14.2 Spglib version 2.6.1 ----------------------------- General settings ----------------------------- Run mode: conductivity-RTA HDF5 data compression filter: gzip Crystal structure was read from "phono3py.yaml". Supercell (dim): [2 2 1] Primitive matrix: [ 0.66666667 -0.33333333 -0.33333333] [ 0.33333333 0.33333333 -0.66666667] [0.33333333 0.33333333 0.33333333] Spacegroup: R-3m (166) ------------------------------ primitive cell ------------------------------ Lattice vectors: a 2.800201639584809 1.616697170399518 8.664791159999991 b -2.800201639584804 1.616697170399518 8.664791159999991 c 0.000000000000003 -3.233394340799041 8.664791159999991 Atomic positions (fractional): 1 P 0.91547192987429 0.91547192987429 0.91547192987429 30.974 2 P 0.08452807012571 0.08452807012571 0.08452807012571 30.974 3 K 0.79140979389883 0.79140979389883 0.79140979389884 39.098 4 K 0.20859020610116 0.20859020610117 0.20859020610116 39.098 5 K 0.61526255722470 0.61526255722470 0.61526255722470 39.098 6 K 0.38473744277530 0.38473744277530 0.38473744277530 39.098 7 Zn 0.00000000000000 0.00000000000000 0.00000000000000 65.380 -------------------------------- supercell --------------------------------- Lattice vectors: a 11.200806558339227 0.000000000000000 0.000000000000000 b -5.600403279169614 9.700183022397118 0.000000000000000 c 0.000000000000000 0.000000000000000 25.994373480000000 Atomic positions (fractional): 1 P 0.33333333333333 0.16666666666667 0.24880526320762 30.974 > 1 2 P 0.83333333333333 0.16666666666667 0.24880526320762 30.974 > 1 3 P 0.33333333333333 0.66666666666667 0.24880526320762 30.974 > 1 4 P 0.83333333333333 0.66666666666667 0.24880526320762 30.974 > 1 5 P 0.00000000000000 0.00000000000000 0.08452807012571 30.974 > 5 6 P 0.50000000000000 0.00000000000000 0.08452807012571 30.974 > 5 7 P 0.00000000000000 0.50000000000000 0.08452807012571 30.974 > 5 8 P 0.50000000000000 0.50000000000000 0.08452807012571 30.974 > 5 9 P 0.16666666666667 0.33333333333333 0.58213859654096 30.974 > 1 10 P 0.66666666666667 0.33333333333333 0.58213859654096 30.974 > 1 11 P 0.16666666666667 0.83333333333333 0.58213859654096 30.974 > 1 12 P 0.66666666666667 0.83333333333333 0.58213859654096 30.974 > 1 13 P 0.33333333333333 0.16666666666667 0.41786140345904 30.974 > 5 14 P 0.83333333333333 0.16666666666667 0.41786140345904 30.974 > 5 15 P 0.33333333333333 0.66666666666667 0.41786140345904 30.974 > 5 16 P 0.83333333333333 0.66666666666667 0.41786140345904 30.974 > 5 17 P 0.00000000000000 0.00000000000000 0.91547192987429 30.974 > 1 18 P 0.50000000000000 0.00000000000000 0.91547192987429 30.974 > 1 19 P 0.00000000000000 0.50000000000000 0.91547192987429 30.974 > 1 20 P 0.50000000000000 0.50000000000000 0.91547192987429 30.974 > 1 21 P 0.16666666666667 0.33333333333333 0.75119473679238 30.974 > 5 22 P 0.66666666666667 0.33333333333333 0.75119473679238 30.974 > 5 23 P 0.16666666666667 0.83333333333333 0.75119473679238 30.974 > 5 24 P 0.66666666666667 0.83333333333333 0.75119473679238 30.974 > 5 25 K 0.33333333333333 0.16666666666667 0.12474312723217 39.098 > 25 26 K 0.83333333333333 0.16666666666667 0.12474312723217 39.098 > 25 27 K 0.33333333333333 0.66666666666667 0.12474312723217 39.098 > 25 28 K 0.83333333333333 0.66666666666667 0.12474312723217 39.098 > 25 29 K 0.00000000000000 0.00000000000000 0.20859020610116 39.098 > 29 30 K 0.50000000000000 0.00000000000000 0.20859020610116 39.098 > 29 31 K 0.00000000000000 0.50000000000000 0.20859020610116 39.098 > 29 32 K 0.50000000000000 0.50000000000000 0.20859020610116 39.098 > 29 33 K 0.16666666666667 0.33333333333333 0.28192922389137 39.098 > 33 34 K 0.66666666666667 0.33333333333333 0.28192922389137 39.098 > 33 35 K 0.16666666666667 0.83333333333333 0.28192922389137 39.098 > 33 36 K 0.66666666666667 0.83333333333333 0.28192922389137 39.098 > 33 37 K 0.16666666666667 0.33333333333333 0.05140410944197 39.098 > 37 38 K 0.66666666666667 0.33333333333333 0.05140410944197 39.098 > 37 39 K 0.16666666666667 0.83333333333333 0.05140410944197 39.098 > 37 40 K 0.66666666666667 0.83333333333333 0.05140410944197 39.098 > 37 41 K 0.16666666666667 0.33333333333333 0.45807646056550 39.098 > 25 42 K 0.66666666666667 0.33333333333333 0.45807646056550 39.098 > 25 43 K 0.16666666666667 0.83333333333333 0.45807646056550 39.098 > 25 44 K 0.66666666666667 0.83333333333333 0.45807646056550 39.098 > 25 45 K 0.33333333333333 0.16666666666667 0.54192353943450 39.098 > 29 46 K 0.83333333333333 0.16666666666667 0.54192353943450 39.098 > 29 47 K 0.33333333333333 0.66666666666667 0.54192353943450 39.098 > 29 48 K 0.83333333333333 0.66666666666667 0.54192353943450 39.098 > 29 49 K 0.00000000000000 0.00000000000000 0.61526255722470 39.098 > 33 50 K 0.50000000000000 0.00000000000000 0.61526255722470 39.098 > 33 51 K 0.00000000000000 0.50000000000000 0.61526255722470 39.098 > 33 52 K 0.50000000000000 0.50000000000000 0.61526255722470 39.098 > 33 53 K 0.00000000000000 0.00000000000000 0.38473744277530 39.098 > 37 54 K 0.50000000000000 0.00000000000000 0.38473744277530 39.098 > 37 55 K 0.00000000000000 0.50000000000000 0.38473744277530 39.098 > 37 56 K 0.50000000000000 0.50000000000000 0.38473744277530 39.098 > 37 57 K 0.00000000000000 0.00000000000000 0.79140979389884 39.098 > 25 58 K 0.50000000000000 0.00000000000000 0.79140979389884 39.098 > 25 59 K 0.00000000000000 0.50000000000000 0.79140979389884 39.098 > 25 60 K 0.50000000000000 0.50000000000000 0.79140979389884 39.098 > 25 61 K 0.16666666666667 0.33333333333333 0.87525687276783 39.098 > 29 62 K 0.66666666666667 0.33333333333333 0.87525687276783 39.098 > 29 63 K 0.16666666666667 0.83333333333333 0.87525687276783 39.098 > 29 64 K 0.66666666666667 0.83333333333333 0.87525687276783 39.098 > 29 65 K 0.33333333333333 0.16666666666667 0.94859589055803 39.098 > 33 66 K 0.83333333333333 0.16666666666667 0.94859589055803 39.098 > 33 67 K 0.33333333333333 0.66666666666667 0.94859589055803 39.098 > 33 68 K 0.83333333333333 0.66666666666667 0.94859589055803 39.098 > 33 69 K 0.33333333333333 0.16666666666667 0.71807077610863 39.098 > 37 70 K 0.83333333333333 0.16666666666667 0.71807077610863 39.098 > 37 71 K 0.33333333333333 0.66666666666667 0.71807077610863 39.098 > 37 72 K 0.83333333333333 0.66666666666667 0.71807077610863 39.098 > 37 73 Zn 0.00000000000000 0.00000000000000 0.00000000000000 65.380 > 73 74 Zn 0.50000000000000 0.00000000000000 0.00000000000000 65.380 > 73 75 Zn 0.00000000000000 0.50000000000000 0.00000000000000 65.380 > 73 76 Zn 0.50000000000000 0.50000000000000 0.00000000000000 65.380 > 73 77 Zn 0.33333333333333 0.16666666666667 0.33333333333333 65.380 > 73 78 Zn 0.83333333333333 0.16666666666667 0.33333333333333 65.380 > 73 79 Zn 0.33333333333333 0.66666666666667 0.33333333333333 65.380 > 73 80 Zn 0.83333333333333 0.66666666666667 0.33333333333333 65.380 > 73 81 Zn 0.16666666666667 0.33333333333333 0.66666666666667 65.380 > 73 82 Zn 0.66666666666667 0.33333333333333 0.66666666666667 65.380 > 73 83 Zn 0.16666666666667 0.83333333333333 0.66666666666667 65.380 > 73 84 Zn 0.66666666666667 0.83333333333333 0.66666666666667 65.380 > 73 ---------------------------------------------------------------------------- NAC parameters were read from "phono3py.yaml". --------------------------- Dielectric constant ---------------------------- 4.3915609 -0.0000000 0.0000000 0.0000000 4.3915609 0.0000000 0.0000000 0.0000000 5.6957017 -------------------------- Born effective charges -------------------------- 1 P -1.6501808 0.0000000 0.0000000 -0.0000000 -1.6501808 0.0000000 0.0000000 0.0000000 -3.0407337 2 P -1.6501808 0.0000000 0.0000000 -0.0000000 -1.6501808 0.0000000 0.0000000 0.0000000 -3.0407337 3 K 0.9106025 -0.0000000 0.0000000 0.0000000 0.9106025 0.0000000 0.0000000 0.0000000 1.3383936 4 K 0.9106025 -0.0000000 0.0000000 0.0000000 0.9106025 0.0000000 0.0000000 0.0000000 1.3383936 5 K 1.0775506 -0.0000000 0.0000000 0.0000000 1.0775506 0.0000000 0.0000000 0.0000000 0.6873462 6 K 1.0775506 -0.0000000 0.0000000 0.0000000 1.0775506 0.0000000 0.0000000 0.0000000 0.6873462 7 Zn -0.6759446 0.0000000 0.0000000 0.0000000 -0.6759446 0.0000000 0.0000000 0.0000000 2.0299880 ---------------------------------------------------------------------------- fc3 was read from "fc3.hdf5". fc2 was read from "fc2.hdf5". ----------------------------- Force constants ------------------------------ Max drift of fc3: -0.00000010 (zzz) -0.00000010 (zzz) -0.00000010 (zzz) Max drift of fc2: 0.00000000 (zz) 0.00000000 (zz) --------------------------- Calculation settings --------------------------- Non-analytical term correction (NAC): True NAC unit conversion factor: 14.39965 BZ integration: Tetrahedron-method Temperature: 0.0 10.0 20.0 30.0 40.0 ... 1000.0 Cutoff frequency: 0.01 Frequency conversion factor to THz: 15.63330 Length for sampling mesh generation: 50.00 Generating grid system ... [ 10 10 10 ] 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: 0.67, Number of G-points: 299, Lambda: 0.15 Running harmonic phonon calculations... -------------------- Lattice thermal conductivity (RTA) -------------------- ======================= Grid point 0 (1/116) ======================= q-point: ( 0.00 0.00 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 1.64e-04 1.64e-04 1.64e-04 1.64e-04 5.98e-04 Number of triplets: 116 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| -0.000 ( 0.000 0.000 0.000) 0.000 -0.000 ( 0.000 0.000 0.000) 0.000 0.000 ( 0.000 0.000 0.000) 0.000 1.557 ( 0.000 0.000 0.000) 0.000 1.557 ( 0.000 0.000 0.000) 0.000 2.203 ( 0.000 0.000 0.000) 0.000 2.326 ( 0.000 0.000 0.000) 0.000 2.921 ( 0.000 0.000 0.000) 0.000 2.921 ( 0.000 0.000 0.000) 0.000 3.440 ( 0.000 0.000 0.000) 0.000 3.612 ( 0.000 0.000 0.000) 0.000 3.612 ( 0.000 0.000 0.000) 0.000 3.766 ( 0.000 0.000 0.000) 0.000 3.766 ( 0.000 0.000 0.000) 0.000 3.790 ( 0.000 0.000 0.000) 0.000 4.474 ( 0.000 0.000 0.000) 0.000 4.474 ( 0.000 0.000 0.000) 0.000 4.730 ( 0.000 0.000 0.000) 0.000 4.730 ( 0.000 0.000 0.000) 0.000 10.307 ( 0.000 0.000 0.000) 0.000 12.375 ( 0.000 0.000 0.000) 0.000 ======================= Grid point 1 (2/116) ======================= q-point: ( 0.10 0.00 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 1.64e-04 1.64e-04 1.64e-04 1.64e-04 5.98e-04 Number of triplets: 275 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.388 ( 13.418 7.747 18.156) 23.869 0.512 ( 20.645 11.919 3.255) 24.060 0.873 ( 35.360 20.415 1.971) 40.878 1.612 ( 5.196 3.000 -4.665) 7.600 1.674 ( 7.407 4.276 2.354) 8.871 2.202 ( -9.054 -5.228 -0.114) 10.456 2.268 ( 4.494 2.595 3.943) 6.517 2.915 ( -1.324 -0.764 4.626) 4.872 3.031 ( -0.017 -0.010 -3.750) 3.750 3.465 ( 2.235 1.290 -0.771) 2.693 3.481 ( -7.421 -4.285 -4.131) 9.513 3.567 ( -3.952 -2.282 4.674) 6.532 3.770 ( -1.553 -0.897 0.850) 1.985 3.854 ( 4.328 2.499 1.635) 5.258 3.888 ( 1.864 1.076 2.978) 3.674 4.467 ( -0.413 -0.239 -0.294) 0.560 4.497 ( 1.767 1.020 0.285) 2.060 4.737 ( 0.397 0.229 0.450) 0.642 5.701 ( -0.130 -0.075 -18.777) 18.777 10.287 ( -1.381 -0.797 -1.328) 2.076 12.402 ( -3.621 -2.091 18.295) 18.767 ======================= Grid point 2 (3/116) ======================= q-point: ( 0.20 0.00 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 1.64e-04 1.64e-04 1.64e-04 1.64e-04 5.98e-04 Number of triplets: 282 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.769 ( 12.682 7.322 16.879) 22.346 1.000 ( 19.050 10.998 3.484) 22.271 1.659 ( 27.652 15.965 0.107) 31.930 1.752 ( 8.202 4.736 -7.866) 12.312 1.816 ( 2.179 1.258 5.906) 6.419 1.972 ( -7.217 -4.167 -0.561) 8.353 2.475 ( 11.339 6.547 -1.003) 13.132 2.892 ( -2.819 -1.628 8.650) 9.242 2.982 ( -2.700 -1.559 -0.273) 3.130 3.272 ( -8.147 -4.704 -5.622) 10.959 3.478 ( -4.789 -2.765 4.202) 6.945 3.529 ( 3.641 2.102 -4.769) 6.358 3.736 ( -1.165 -0.672 1.549) 2.051 3.945 ( 2.799 1.616 0.709) 3.309 3.952 ( 2.860 1.651 0.896) 3.422 4.457 ( -0.246 -0.142 -0.355) 0.455 4.548 ( 1.825 1.053 1.661) 2.683 4.747 ( 0.245 0.142 0.643) 0.702 5.590 ( -4.261 -2.460 -10.894) 11.953 10.236 ( -2.162 -1.249 -2.376) 3.447 12.380 ( -2.699 -1.558 9.964) 10.440 ======================= Grid point 3 (4/116) ======================= q-point: ( 0.30 0.00 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 1.64e-04 1.64e-04 1.64e-04 1.64e-04 5.98e-04 Number of triplets: 275 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.106 ( 10.338 5.969 13.346) 17.906 1.436 ( 16.107 9.299 3.801) 18.983 1.717 ( -7.057 -4.075 0.704) 8.179 1.819 ( -1.796 -1.037 2.526) 3.269 1.924 ( 8.720 5.035 -9.053) 13.541 2.338 ( 20.414 11.786 1.638) 23.629 2.669 ( 3.282 1.895 -4.807) 6.121 2.827 ( -6.371 -3.678 9.344) 11.893 2.979 ( 3.529 2.037 4.714) 6.231 3.078 ( -5.545 -3.201 -4.938) 8.085 3.381 ( -4.181 -2.414 3.048) 5.709 3.590 ( 3.020 1.744 -8.041) 8.765 3.755 ( 3.224 1.861 3.296) 4.972 3.993 ( 1.222 0.706 -0.120) 1.417 4.038 ( 4.455 2.572 -0.612) 5.181 4.455 ( 0.140 0.081 -0.212) 0.266 4.575 ( -0.825 -0.477 3.391) 3.523 4.751 ( -0.116 -0.067 0.575) 0.591 5.422 ( -6.581 -3.800 -7.933) 10.985 10.174 ( -2.073 -1.197 -2.641) 3.564 12.353 ( -2.137 -1.234 6.386) 6.846 ======================= Grid point 4 (5/116) ======================= q-point: ( 0.40 0.00 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 1.64e-04 1.64e-04 1.64e-04 1.64e-04 5.98e-04 Number of triplets: 282 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.344 ( 5.920 3.418 6.813) 9.651 1.606 ( -2.181 -1.259 0.795) 2.641 1.763 ( -3.187 -1.840 1.952) 4.166 1.770 ( 9.898 5.715 3.182) 11.864 2.099 ( 9.037 5.217 -7.389) 12.786 2.614 ( 0.491 0.283 -2.040) 2.117 2.644 ( -10.308 -5.952 3.952) 12.542 2.699 ( 4.605 2.658 1.149) 5.440 2.992 ( -1.462 -0.844 -0.021) 1.688 3.122 ( 4.979 2.875 0.790) 5.803 3.326 ( -0.708 -0.408 3.054) 3.162 3.584 ( -0.543 -0.314 -6.842) 6.871 3.950 ( 10.305 5.950 7.274) 13.947 4.009 ( 0.309 0.179 -0.365) 0.511 4.151 ( 5.339 3.083 -5.393) 8.191 4.460 ( 0.229 0.132 -0.062) 0.271 4.514 ( -5.696 -3.288 3.420) 7.413 4.748 ( -0.219 -0.126 0.332) 0.417 5.241 ( -5.796 -3.346 -4.659) 8.155 10.125 ( -1.237 -0.714 -1.757) 2.264 12.331 ( -1.215 -0.702 3.248) 3.539 ======================= Grid point 5 (6/116) ======================= q-point: (-0.50 0.00 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 1.64e-04 1.64e-04 1.64e-04 1.64e-04 5.98e-04 Number of triplets: 141 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.425 ( 0.000 0.000 -0.000) 0.000 1.598 ( 0.000 0.000 -0.000) 0.000 1.716 ( 0.000 0.000 0.000) 0.000 1.895 ( 0.000 0.000 0.000) 0.000 2.259 ( 0.000 0.000 -0.000) 0.000 2.460 ( 0.000 0.000 0.000) 0.000 2.595 ( 0.000 0.000 0.000) 0.000 2.760 ( 0.000 0.000 0.000) 0.000 2.978 ( 0.000 0.000 0.000) 0.000 3.173 ( 0.000 0.000 -0.000) 0.000 3.349 ( 0.000 0.000 -0.000) 0.000 3.554 ( 0.000 0.000 0.000) 0.000 4.011 ( 0.000 0.000 0.000) 0.000 4.170 ( 0.000 0.000 0.000) 0.000 4.208 ( 0.000 0.000 -0.000) 0.000 4.386 ( 0.000 0.000 0.000) 0.000 4.463 ( 0.000 0.000 0.000) 0.000 4.746 ( 0.000 0.000 0.000) 0.000 5.154 ( 0.000 0.000 -0.000) 0.000 10.106 ( 0.000 0.000 0.000) 0.000 12.323 ( 0.000 0.000 0.000) 0.000 ======================= Grid point 12 (7/116) ======================= q-point: ( 0.10 0.10 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 1.64e-04 1.64e-04 1.64e-04 1.64e-04 5.98e-04 Number of triplets: 280 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.472 ( 0.000 13.170 26.258) 29.376 0.507 ( 0.000 23.193 2.224) 23.299 0.905 ( 0.000 39.829 8.269) 40.678 1.627 ( -0.000 7.183 -5.348) 8.955 1.635 ( -0.000 7.574 -0.740) 7.610 2.207 ( 0.000 -9.890 0.710) 9.915 2.306 ( 0.000 3.025 8.760) 9.268 2.880 ( -0.000 -3.517 -1.287) 3.745 3.061 ( 0.000 1.496 1.491) 2.112 3.428 ( -0.000 -3.510 -7.826) 8.577 3.516 ( -0.000 0.049 -0.008) 0.049 3.522 ( 0.000 -7.562 2.732) 8.041 3.781 ( 0.000 -2.512 1.382) 2.867 3.835 ( -0.000 5.093 -1.553) 5.325 3.937 ( 0.000 0.311 9.049) 9.054 4.471 ( 0.000 -0.379 0.221) 0.438 4.495 ( 0.000 1.649 0.035) 1.649 4.735 ( 0.000 0.399 0.216) 0.453 5.621 ( -0.000 7.657 -27.811) 28.846 10.282 ( -0.000 -1.743 -1.467) 2.278 12.495 ( 0.000 -10.702 28.057) 30.029 ======================= Grid point 13 (8/116) ======================= q-point: ( 0.20 0.10 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 1.64e-04 1.64e-04 1.64e-04 1.64e-04 5.98e-04 Number of triplets: 500 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.769 ( 6.685 11.515 23.059) 26.627 0.886 ( 12.818 18.988 3.533) 23.181 1.491 ( 16.286 31.199 5.255) 35.584 1.692 ( 2.718 7.414 -6.393) 10.160 1.798 ( 5.726 7.080 1.321) 9.201 2.038 ( -6.556 -9.375 1.221) 11.505 2.406 ( 3.597 7.894 1.838) 8.868 2.881 ( 4.402 -3.965 -0.096) 5.925 3.021 ( -4.257 -2.632 4.091) 6.464 3.285 ( -4.192 -7.873 -6.434) 10.998 3.493 ( 1.319 -5.137 -1.454) 5.499 3.532 ( -1.605 4.476 0.809) 4.823 3.742 ( -0.815 -2.919 0.089) 3.032 3.912 ( 3.022 3.183 0.232) 4.395 3.967 ( -0.496 2.669 4.070) 4.892 4.471 ( -0.383 0.441 -0.366) 0.689 4.521 ( 1.798 0.657 0.741) 2.052 4.745 ( 0.357 0.219 0.675) 0.794 5.572 ( -1.703 0.274 -15.784) 15.878 10.242 ( -1.314 -1.988 -2.329) 3.332 12.458 ( -3.176 -5.086 16.340) 17.405 ======================= Grid point 14 (9/116) ======================= q-point: ( 0.30 0.10 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 1.64e-04 1.64e-04 1.64e-04 1.64e-04 5.98e-04 Number of triplets: 500 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.087 ( 7.384 9.060 18.683) 22.038 1.319 ( 13.372 15.573 3.640) 20.847 1.765 ( 3.558 0.149 -2.064) 4.116 1.795 ( -6.388 -4.736 0.747) 7.988 1.936 ( 0.811 10.114 -1.698) 10.287 2.168 ( 17.570 21.633 3.236) 28.056 2.569 ( 6.027 2.474 -2.160) 6.864 2.903 ( -2.393 -7.000 3.525) 8.194 2.965 ( 2.939 2.591 3.134) 5.017 3.105 ( -5.138 -5.936 -2.512) 8.243 3.444 ( -1.668 -1.536 -1.855) 2.929 3.536 ( -0.612 1.880 -3.937) 4.405 3.714 ( 1.357 -1.968 -0.868) 2.543 3.998 ( 3.254 2.335 1.084) 4.149 4.009 ( 0.128 3.537 2.007) 4.069 4.462 ( -0.764 0.521 -0.796) 1.220 4.565 ( 1.940 -1.257 2.277) 3.245 4.755 ( 0.167 0.117 1.152) 1.170 5.446 ( -4.707 -3.443 -10.258) 11.800 10.184 ( -1.771 -1.638 -2.683) 3.608 12.413 ( -2.999 -2.864 10.203) 11.013 ======================= Grid point 15 (10/116) ======================= q-point: ( 0.40 0.10 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 1.64e-04 1.64e-04 1.64e-04 1.64e-04 5.98e-04 Number of triplets: 500 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.339 ( 4.638 6.325 12.281) 14.571 1.617 ( 0.010 -1.640 -0.268) 1.662 1.721 ( 5.708 9.362 3.992) 11.669 1.790 ( 0.290 -1.036 4.241) 4.375 2.057 ( 2.003 11.884 -7.334) 14.108 2.578 ( 5.570 6.197 2.601) 8.729 2.606 ( 0.943 -4.460 -4.177) 6.182 2.825 ( -2.094 3.938 2.767) 5.249 2.952 ( -1.686 -6.876 3.194) 7.767 3.101 ( 2.992 5.648 -0.110) 6.392 3.404 ( -2.655 2.193 0.299) 3.457 3.522 ( 0.960 -2.356 -6.168) 6.672 3.790 ( 9.664 0.314 -1.538) 9.791 4.055 ( -0.610 5.195 1.104) 5.346 4.087 ( 3.856 1.644 0.764) 4.261 4.452 ( -0.058 -0.692 -0.241) 0.736 4.554 ( -1.694 -3.678 2.202) 4.609 4.764 ( -0.253 0.875 1.508) 1.762 5.272 ( -5.423 -5.065 -6.520) 9.878 10.132 ( -1.336 -0.896 -1.953) 2.530 12.371 ( -2.484 -1.686 6.056) 6.759 ======================= Grid point 16 (11/116) ======================= q-point: ( 0.50 0.10 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 1.64e-04 1.64e-04 1.64e-04 1.64e-04 5.98e-04 Number of triplets: 500 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.458 ( -0.566 2.946 4.954) 5.791 1.585 ( 0.621 -1.633 0.639) 1.861 1.740 ( -2.490 -0.726 1.678) 3.090 1.949 ( 0.383 8.806 2.499) 9.162 2.214 ( 6.269 9.037 -4.874) 12.030 2.485 ( -4.479 -8.345 0.734) 9.500 2.596 ( -0.714 0.310 -1.452) 1.647 2.860 ( -2.105 1.618 1.730) 3.169 2.915 ( -2.149 2.387 2.834) 4.283 3.208 ( 2.763 3.672 -2.766) 5.364 3.397 ( -3.154 5.360 -0.825) 6.274 3.492 ( 2.996 -4.875 -1.088) 5.824 3.978 ( 7.363 -0.193 -0.958) 7.428 4.117 ( 3.254 1.715 -6.950) 7.863 4.157 ( 2.460 0.845 5.983) 6.524 4.433 ( -2.893 -3.384 2.961) 5.347 4.465 ( -1.879 -1.042 -0.878) 2.321 4.772 ( -1.106 1.921 0.786) 2.352 5.137 ( -1.226 -4.113 -2.092) 4.774 10.108 ( -0.304 -0.077 -0.388) 0.498 12.338 ( -1.580 -0.748 2.522) 3.069 ======================= Grid point 17 (12/116) ======================= q-point: (-0.40 0.10 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 1.64e-04 1.64e-04 1.64e-04 1.64e-04 5.98e-04 Number of triplets: 500 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.425 ( -6.201 -0.368 -0.146) 6.214 1.584 ( 0.584 -0.542 0.489) 0.935 1.720 ( 1.094 0.553 -1.854) 2.222 1.924 ( -9.723 2.432 -1.688) 10.164 2.268 ( -7.902 0.927 4.219) 9.005 2.470 ( 9.202 0.744 -1.678) 9.384 2.611 ( 1.095 1.254 0.929) 1.906 2.850 ( -0.629 1.590 0.237) 1.726 2.887 ( -3.157 1.039 -1.976) 3.867 3.211 ( -3.658 -0.165 -2.245) 4.295 3.380 ( -3.268 5.783 -2.030) 6.946 3.540 ( 4.734 -3.253 5.350) 7.850 3.962 ( -4.837 -8.430 -4.584) 10.746 4.060 ( -2.066 2.036 -5.571) 6.280 4.232 ( -2.114 -4.253 8.985) 10.163 4.397 ( 3.998 0.629 -3.145) 5.125 4.474 ( 1.108 1.582 0.442) 1.981 4.766 ( -1.464 1.230 -0.282) 1.933 5.163 ( 6.291 0.034 2.279) 6.691 10.117 ( 0.911 0.531 1.158) 1.566 12.320 ( -0.419 -0.028 -0.449) 0.615 ======================= Grid point 18 (13/116) ======================= q-point: (-0.30 0.10 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 1.64e-04 1.64e-04 1.64e-04 1.64e-04 5.98e-04 Number of triplets: 500 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.228 ( -11.976 -2.706 -5.370) 13.401 1.625 ( 0.352 0.149 1.137) 1.199 1.676 ( -12.607 -0.620 -3.531) 13.107 1.758 ( 3.168 -0.841 -1.960) 3.819 2.142 ( -11.165 3.043 7.218) 13.639 2.554 ( -6.916 -2.346 -1.747) 7.509 2.652 ( 4.056 -2.114 3.652) 5.853 2.759 ( -5.453 2.798 -7.165) 9.428 2.944 ( 9.277 -2.223 0.977) 9.589 3.085 ( -8.165 0.801 -2.843) 8.683 3.402 ( -1.067 6.171 -0.069) 6.263 3.597 ( 2.369 -3.544 6.220) 7.541 3.756 ( -3.627 -5.980 -6.683) 9.674 4.032 ( -2.638 1.413 -1.316) 3.269 4.123 ( -6.619 -3.037 5.121) 8.903 4.452 ( 1.840 0.024 -0.086) 1.842 4.525 ( 2.673 0.519 -2.995) 4.048 4.752 ( -0.498 0.119 -0.477) 0.700 5.337 ( 9.090 2.202 4.379) 10.328 10.157 ( 1.940 0.765 1.826) 2.772 12.319 ( 0.672 0.356 -2.512) 2.625 ======================= Grid point 19 (14/116) ======================= q-point: (-0.20 0.10 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 1.64e-04 1.64e-04 1.64e-04 1.64e-04 5.98e-04 Number of triplets: 500 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.929 ( -15.231 -2.804 -6.051) 16.627 1.288 ( -20.846 -2.854 -1.778) 21.116 1.767 ( 3.851 1.562 -3.215) 5.255 1.796 ( 5.190 -1.141 2.801) 6.007 1.974 ( -12.801 1.726 3.820) 13.469 2.146 ( -28.011 -4.877 -0.451) 28.436 2.584 ( -5.327 -5.367 0.141) 7.563 2.847 ( 6.682 3.907 -4.339) 8.874 2.945 ( -4.539 -0.930 -1.437) 4.851 3.128 ( 10.663 0.189 1.381) 10.753 3.455 ( 0.908 4.038 -0.688) 4.196 3.584 ( -1.854 -2.421 3.948) 4.989 3.700 ( 1.769 -0.807 -2.574) 3.225 3.984 ( -2.568 -0.216 -0.952) 2.747 4.007 ( -5.287 -1.230 1.635) 5.669 4.473 ( -0.515 1.526 0.973) 1.881 4.537 ( 0.747 -1.572 -2.450) 3.005 4.746 ( -0.081 -0.170 -0.285) 0.341 5.531 ( 8.009 1.659 4.013) 9.110 10.211 ( 2.479 0.573 1.329) 2.871 12.330 ( 1.308 0.342 -3.072) 3.357 ======================= Grid point 20 (15/116) ======================= q-point: (-0.10 0.10 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 1.64e-04 1.64e-04 1.64e-04 1.64e-04 5.98e-04 Number of triplets: 280 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.607 ( -16.930 0.000 0.000) 16.930 0.867 ( -23.431 0.000 0.000) 23.431 1.464 ( -37.006 0.000 0.000) 37.006 1.748 ( -3.737 0.000 0.000) 3.737 1.771 ( -11.075 0.000 0.000) 11.075 2.031 ( 11.416 -0.000 -0.000) 11.416 2.395 ( -10.714 0.000 0.000) 10.714 2.882 ( 0.297 -0.000 -0.000) 0.297 2.996 ( 5.476 -0.000 -0.000) 5.476 3.327 ( 10.855 -0.000 -0.000) 10.855 3.498 ( 0.675 -0.000 -0.000) 0.675 3.533 ( -1.988 0.000 0.000) 1.988 3.735 ( 2.520 -0.000 -0.000) 2.520 3.915 ( -4.594 0.000 0.000) 4.594 3.935 ( -2.774 0.000 0.000) 2.774 4.474 ( -0.438 0.000 0.000) 0.438 4.516 ( -1.216 0.000 0.000) 1.216 4.741 ( -0.327 0.000 0.000) 0.327 5.673 ( 5.651 -0.000 -0.000) 5.651 10.260 ( 2.297 -0.000 -0.000) 2.297 12.348 ( 1.270 -0.000 -0.000) 1.270 ======================= Grid point 23 (16/116) ======================= q-point: ( 0.20 0.20 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 1.64e-04 1.64e-04 1.64e-04 1.64e-04 5.98e-04 Number of triplets: 282 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.935 ( 0.000 12.952 22.481) 25.945 0.980 ( 0.000 21.049 1.580) 21.109 1.673 ( 0.000 9.683 0.443) 9.693 1.778 ( 0.000 27.689 6.234) 28.382 1.836 ( -0.000 12.166 -1.634) 12.275 2.004 ( 0.000 -9.501 1.712) 9.654 2.494 ( 0.000 10.997 0.399) 11.004 2.761 ( -0.000 -6.735 -1.641) 6.932 3.017 ( 0.000 -8.212 2.678) 8.638 3.257 ( -0.000 -2.211 -10.526) 10.756 3.377 ( 0.000 -8.388 3.054) 8.926 3.603 ( -0.000 3.103 -0.801) 3.205 3.727 ( 0.000 -1.362 2.138) 2.535 3.918 ( -0.000 3.895 -1.309) 4.109 4.023 ( 0.000 3.699 3.475) 5.076 4.461 ( -0.000 -0.609 -0.105) 0.618 4.519 ( -0.000 0.109 -0.134) 0.173 4.750 ( 0.000 0.614 0.888) 1.080 5.538 ( -0.000 -0.118 -13.759) 13.760 10.222 ( -0.000 -2.387 -2.196) 3.243 12.489 ( 0.000 -6.083 15.319) 16.482 ======================= Grid point 24 (17/116) ======================= q-point: ( 0.30 0.20 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 1.64e-04 1.64e-04 1.64e-04 1.64e-04 5.98e-04 Number of triplets: 500 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.168 ( 3.217 11.167 17.053) 20.637 1.293 ( 9.507 17.600 2.265) 20.131 1.724 ( 1.696 1.091 2.685) 3.358 1.850 ( -5.195 -6.795 0.921) 8.603 2.008 ( 3.478 11.921 -1.293) 12.485 2.215 ( 8.018 28.179 6.724) 30.059 2.556 ( -1.799 3.893 -1.042) 4.413 2.785 ( 6.349 -2.862 -2.476) 7.391 2.936 ( 1.969 -6.286 0.683) 6.622 3.124 ( -5.839 -4.704 -1.377) 7.623 3.371 ( 4.188 -4.429 -3.794) 7.180 3.603 ( -0.225 -0.466 -2.581) 2.632 3.693 ( -4.250 0.942 1.109) 4.492 3.974 ( 2.279 2.293 0.546) 3.278 4.077 ( -0.790 6.454 1.745) 6.732 4.468 ( 0.546 -0.317 -1.157) 1.318 4.518 ( 1.394 -2.060 1.475) 2.892 4.760 ( 0.033 0.544 1.404) 1.506 5.447 ( -3.286 -2.947 -10.093) 11.016 10.181 ( -0.969 -1.983 -2.295) 3.184 12.465 ( -2.033 -4.277 11.446) 12.387 ======================= Grid point 25 (18/116) ======================= q-point: ( 0.40 0.20 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 1.64e-04 1.64e-04 1.64e-04 1.64e-04 5.98e-04 Number of triplets: 504 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.386 ( 3.713 7.426 11.240) 13.973 1.597 ( 3.186 5.171 -1.174) 6.186 1.737 ( 1.259 2.145 2.116) 3.266 1.794 ( 2.423 2.565 9.634) 10.259 2.164 ( -0.049 13.431 -5.173) 14.393 2.513 ( 1.290 -3.896 -1.709) 4.446 2.629 ( 2.063 12.386 4.382) 13.299 2.793 ( 5.400 -0.051 -2.152) 5.813 2.972 ( -4.116 -4.423 6.792) 9.091 3.063 ( 7.895 2.930 -3.679) 9.190 3.391 ( 3.356 -0.917 -5.267) 6.312 3.546 ( -5.265 0.793 -1.754) 5.606 3.660 ( 2.369 -0.876 -2.580) 3.611 4.045 ( 3.033 1.046 1.783) 3.671 4.134 ( -1.161 6.804 0.155) 6.904 4.447 ( -0.748 -1.741 -0.142) 1.900 4.530 ( 1.062 -2.814 1.492) 3.358 4.777 ( 0.430 0.734 2.096) 2.263 5.291 ( -5.457 -5.178 -6.955) 10.245 10.137 ( -1.063 -1.115 -1.818) 2.383 12.423 ( -2.665 -2.604 7.567) 8.434 ======================= Grid point 26 (19/116) ======================= q-point: ( 0.50 0.20 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 1.64e-04 1.64e-04 1.64e-04 1.64e-04 5.98e-04 Number of triplets: 500 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.525 ( 0.399 4.471 5.559) 7.145 1.553 ( -0.248 -3.111 -0.842) 3.233 1.800 ( -2.180 1.635 6.348) 6.908 2.016 ( 6.428 10.397 5.019) 13.214 2.246 ( -1.268 9.949 -6.473) 11.937 2.443 ( -0.833 -5.766 -1.974) 6.152 2.633 ( -2.873 0.563 0.480) 2.967 2.826 ( -1.513 -7.264 4.795) 8.834 3.082 ( 6.316 10.780 -0.941) 12.529 3.181 ( 0.402 6.491 -1.581) 6.693 3.385 ( -0.586 -3.668 -1.545) 4.023 3.497 ( -1.119 3.637 -1.963) 4.282 3.766 ( 11.371 -0.028 -3.212) 11.816 4.075 ( -0.157 -3.514 -2.250) 4.175 4.180 ( 0.135 3.264 3.377) 4.699 4.431 ( 0.438 -0.501 1.877) 1.991 4.494 ( -2.371 -1.918 -0.235) 3.059 4.806 ( 0.424 1.694 1.724) 2.454 5.116 ( -4.169 -6.161 -3.691) 8.304 10.111 ( -0.431 -0.248 -0.689) 0.849 12.378 ( -2.524 -1.334 4.063) 4.966 ======================= Grid point 27 (20/116) ======================= q-point: (-0.40 0.20 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 1.64e-04 1.64e-04 1.64e-04 1.64e-04 5.98e-04 Number of triplets: 504 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.505 ( -1.630 -0.812 -1.186) 2.173 1.586 ( -0.385 1.302 4.644) 4.839 1.755 ( -4.881 0.770 0.140) 4.943 2.122 ( -7.259 5.001 -0.285) 8.820 2.320 ( 6.962 0.746 -1.329) 7.126 2.400 ( -2.279 3.946 0.584) 4.594 2.621 ( 0.087 2.396 0.654) 2.485 2.743 ( -0.007 -8.299 2.727) 8.735 3.170 ( -8.599 9.268 -3.923) 13.237 3.210 ( -0.665 5.269 -5.069) 7.342 3.400 ( 6.101 -3.733 5.840) 9.233 3.514 ( -1.978 5.334 -0.641) 5.725 3.924 ( -3.265 -11.233 -0.826) 11.727 3.996 ( 10.158 1.507 -6.390) 12.095 4.204 ( -0.495 -1.950 4.109) 4.575 4.421 ( -3.929 -0.009 0.047) 3.929 4.470 ( 1.544 1.880 1.343) 2.779 4.817 ( -2.474 1.619 -0.324) 2.974 5.047 ( 4.571 -3.487 0.299) 5.757 10.112 ( 0.535 0.272 0.412) 0.728 12.340 ( -1.806 -0.460 1.276) 2.259 ======================= Grid point 28 (21/116) ======================= q-point: (-0.30 0.20 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 1.64e-04 1.64e-04 1.64e-04 1.64e-04 5.98e-04 Number of triplets: 500 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.403 ( -9.374 -0.777 -0.794) 9.439 1.608 ( 0.601 1.046 2.714) 2.970 1.700 ( 0.312 -0.546 -2.805) 2.874 1.935 ( -14.301 0.239 -1.583) 14.391 2.389 ( -7.619 5.553 5.079) 10.709 2.465 ( 8.267 0.715 -1.754) 8.481 2.617 ( -1.142 -3.709 0.399) 3.901 2.752 ( 7.738 -1.642 -0.440) 7.922 3.014 ( -14.100 2.458 -2.713) 14.567 3.213 ( -4.108 4.986 -2.819) 7.048 3.480 ( 0.284 1.111 6.155) 6.261 3.536 ( 1.104 1.059 1.085) 1.876 3.710 ( -2.807 -9.140 -6.092) 11.337 4.099 ( -2.740 2.919 -2.142) 4.541 4.191 ( 0.551 -3.885 4.431) 5.919 4.378 ( 1.712 -0.181 -1.301) 2.158 4.512 ( 0.458 1.235 0.149) 1.326 4.772 ( -2.054 -0.073 -0.541) 2.125 5.184 ( 10.223 0.261 1.520) 10.338 10.136 ( 1.492 0.330 0.719) 1.689 12.316 ( -0.744 -0.021 -0.285) 0.797 ======================= Grid point 29 (22/116) ======================= q-point: (-0.20 0.20 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 1.64e-04 1.64e-04 1.64e-04 1.64e-04 5.98e-04 Number of triplets: 282 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.175 ( -14.320 0.000 0.000) 14.320 1.627 ( -17.719 0.000 0.000) 17.719 1.669 ( 5.157 -0.000 -0.000) 5.157 1.732 ( 1.816 -0.000 -0.000) 1.816 2.235 ( -13.109 0.000 0.000) 13.109 2.545 ( -9.639 0.000 0.000) 9.639 2.587 ( -0.089 0.000 0.000) 0.089 2.756 ( -4.521 0.000 0.000) 4.521 2.912 ( 9.706 -0.000 -0.000) 9.706 3.118 ( -8.207 0.000 0.000) 8.207 3.482 ( -1.169 0.000 0.000) 1.169 3.572 ( 1.766 -0.000 -0.000) 1.766 3.654 ( 1.576 -0.000 -0.000) 1.576 4.037 ( -3.745 0.000 0.000) 3.745 4.113 ( -6.329 0.000 0.000) 6.329 4.460 ( 5.111 -0.000 -0.000) 5.111 4.510 ( -1.000 0.000 0.000) 1.000 4.749 ( -0.532 0.000 0.000) 0.532 5.380 ( 10.311 -0.000 -0.000) 10.311 10.173 ( 2.207 -0.000 -0.000) 2.207 12.312 ( 0.342 -0.000 -0.000) 0.342 ======================= Grid point 34 (23/116) ======================= q-point: ( 0.30 0.30 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 1.64e-04 1.64e-04 1.64e-04 1.64e-04 5.98e-04 Number of triplets: 280 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.310 ( 0.000 9.390 11.017) 14.476 1.392 ( 0.000 17.926 1.134) 17.962 1.750 ( 0.000 2.075 10.236) 10.445 1.825 ( 0.000 -8.106 0.954) 8.162 2.085 ( -0.000 13.140 -3.444) 13.584 2.456 ( 0.000 22.444 8.114) 23.865 2.585 ( -0.000 -9.347 -0.279) 9.351 2.742 ( -0.000 13.428 -1.644) 13.528 2.826 ( -0.000 -6.860 -2.009) 7.148 3.168 ( -0.000 -1.084 -7.443) 7.522 3.229 ( 0.000 -8.035 2.676) 8.469 3.549 ( -0.000 -3.036 -4.087) 5.091 3.786 ( 0.000 1.774 2.267) 2.879 3.976 ( -0.000 2.532 -0.805) 2.657 4.172 ( 0.000 8.865 0.321) 8.870 4.442 ( -0.000 -0.910 -0.731) 1.167 4.488 ( 0.000 -3.234 1.651) 3.632 4.773 ( 0.000 0.675 1.462) 1.611 5.408 ( -0.000 -4.054 -8.428) 9.352 10.161 ( -0.000 -1.833 -2.002) 2.714 12.481 ( 0.000 -4.042 9.969) 10.757 ======================= Grid point 35 (24/116) ======================= q-point: ( 0.40 0.30 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 1.64e-04 1.64e-04 1.64e-04 1.64e-04 5.98e-04 Number of triplets: 500 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.435 ( 1.910 5.899 4.792) 7.837 1.617 ( 2.364 9.575 -0.249) 9.866 1.729 ( 1.125 -1.387 0.998) 2.046 1.848 ( 0.592 4.471 15.256) 15.909 2.244 ( 3.692 11.744 -5.570) 13.512 2.465 ( -1.580 -7.356 1.414) 7.656 2.699 ( 5.358 6.955 -0.965) 8.832 2.728 ( -0.037 -2.421 1.899) 3.077 2.977 ( 4.716 13.064 1.776) 14.003 3.028 ( -5.533 -5.286 2.304) 7.992 3.261 ( 6.085 -0.852 -7.124) 9.408 3.527 ( 2.047 -2.310 -3.119) 4.388 3.745 ( -6.022 2.041 -0.021) 6.359 4.016 ( 1.997 1.379 0.538) 2.485 4.228 ( -1.916 5.193 -2.795) 6.201 4.437 ( 0.065 -1.325 -0.039) 1.328 4.485 ( 1.648 -1.148 3.557) 4.085 4.786 ( 0.160 0.649 1.627) 1.759 5.296 ( -3.699 -5.376 -6.218) 9.014 10.132 ( -0.495 -1.163 -1.561) 2.008 12.463 ( -1.612 -2.795 7.149) 7.843 ======================= Grid point 36 (25/116) ======================= q-point: ( 0.50 0.30 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 1.64e-04 1.64e-04 1.64e-04 1.64e-04 5.98e-04 Number of triplets: 500 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.519 ( 0.773 -0.940 0.452) 1.298 1.577 ( -0.972 1.161 0.519) 1.601 1.895 ( -0.085 5.768 8.288) 10.098 1.997 ( 6.542 7.640 5.858) 11.640 2.313 ( -0.625 -1.374 -4.723) 4.959 2.439 ( -0.060 5.486 -1.167) 5.609 2.676 ( -0.997 -1.518 -0.149) 1.822 2.806 ( -1.334 -3.809 0.750) 4.105 2.988 ( 5.924 1.199 -0.686) 6.083 3.147 ( 5.981 -0.969 4.973) 7.838 3.397 ( 6.025 10.284 -5.838) 13.272 3.537 ( 0.518 0.749 -2.529) 2.688 3.666 ( -3.309 2.667 -1.232) 4.424 4.039 ( -0.680 -3.809 0.191) 3.873 4.208 ( -0.211 -0.592 -0.591) 0.863 4.442 ( 0.082 1.875 0.752) 2.022 4.506 ( -0.570 0.198 1.718) 1.821 4.809 ( 1.017 0.904 1.599) 2.100 5.131 ( -5.638 -5.813 -3.821) 8.954 10.112 ( -0.337 -0.408 -0.781) 0.944 12.426 ( -2.455 -1.472 4.030) 4.943 ======================= Grid point 37 (26/116) ======================= q-point: ( 0.60 0.30 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 1.64e-04 1.64e-04 1.64e-04 1.64e-04 5.98e-04 Number of triplets: 500 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.486 ( 0.163 -1.692 -1.096) 2.022 1.626 ( 0.648 2.096 1.932) 2.923 1.885 ( -6.394 1.383 3.534) 7.436 2.200 ( 5.855 4.124 1.857) 7.398 2.252 ( -2.055 -2.537 -1.357) 3.536 2.484 ( -1.388 7.955 -3.603) 8.842 2.656 ( -1.008 1.084 0.526) 1.571 2.705 ( -2.984 -7.339 4.171) 8.954 3.103 ( 5.570 0.803 -5.316) 7.741 3.251 ( 6.033 -4.104 2.456) 7.699 3.531 ( -6.641 14.962 0.061) 16.370 3.557 ( 1.645 4.263 -0.834) 4.644 3.754 ( 11.881 0.258 -0.995) 11.925 3.880 ( -5.583 -12.943 -1.848) 14.216 4.220 ( 0.005 -0.300 1.596) 1.624 4.462 ( -0.577 0.371 -0.338) 0.765 4.494 ( -1.255 1.907 1.079) 2.525 4.861 ( 1.735 2.934 0.875) 3.519 4.970 ( -3.405 -5.603 -1.494) 6.724 10.107 ( 0.217 0.020 -0.070) 0.229 12.380 ( -2.528 -0.492 1.417) 2.940 ======================= Grid point 38 (27/116) ======================= q-point: (-0.30 0.30 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 1.64e-04 1.64e-04 1.64e-04 1.64e-04 5.98e-04 Number of triplets: 280 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.481 ( -0.538 0.000 0.000) 0.538 1.634 ( -1.164 0.000 0.000) 1.164 1.761 ( -7.432 0.000 0.000) 7.432 2.145 ( -8.834 0.000 0.000) 8.834 2.323 ( 6.543 -0.000 -0.000) 6.543 2.553 ( 2.801 -0.000 -0.000) 2.801 2.581 ( -5.604 0.000 0.000) 5.604 2.665 ( 1.157 -0.000 -0.000) 1.157 3.153 ( -0.680 0.000 0.000) 0.680 3.284 ( 0.100 -0.000 -0.000) 0.100 3.554 ( -3.322 0.000 0.000) 3.322 3.591 ( -5.765 0.000 0.000) 5.765 3.643 ( -1.291 0.000 0.000) 1.291 4.005 ( 13.798 -0.000 -0.000) 13.798 4.187 ( -3.425 0.000 0.000) 3.425 4.419 ( -3.610 0.000 0.000) 3.610 4.510 ( 0.685 -0.000 -0.000) 0.685 4.828 ( -4.478 0.000 0.000) 4.478 5.012 ( 8.671 -0.000 -0.000) 8.671 10.117 ( 0.879 -0.000 -0.000) 0.879 12.340 ( -1.895 0.000 0.000) 1.895 ======================= Grid point 45 (28/116) ======================= q-point: ( 0.40 0.40 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 1.64e-04 1.64e-04 1.64e-04 1.64e-04 5.98e-04 Number of triplets: 282 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.481 ( 0.000 4.184 1.314) 4.386 1.662 ( -0.000 -6.510 -0.726) 6.551 1.738 ( 0.000 14.544 1.721) 14.645 1.963 ( 0.000 5.401 15.917) 16.809 2.251 ( -0.000 2.650 -9.444) 9.809 2.424 ( 0.000 -3.678 5.685) 6.771 2.649 ( -0.000 -5.436 -0.372) 5.449 2.734 ( -0.000 6.415 -1.845) 6.675 3.021 ( -0.000 -3.032 -0.751) 3.124 3.095 ( 0.000 -6.213 1.728) 6.449 3.210 ( -0.000 17.368 -0.931) 17.393 3.483 ( -0.000 -0.739 -1.683) 1.838 3.816 ( -0.000 1.805 -1.172) 2.153 4.011 ( -0.000 1.324 -0.313) 1.360 4.237 ( -0.000 -3.863 -4.745) 6.119 4.418 ( -0.000 -0.758 -0.721) 1.046 4.521 ( 0.000 5.496 5.803) 7.993 4.795 ( 0.000 0.430 1.104) 1.185 5.253 ( -0.000 -5.496 -4.743) 7.260 10.120 ( -0.000 -0.844 -1.151) 1.427 12.476 ( 0.000 -2.088 5.169) 5.574 ======================= Grid point 46 (29/116) ======================= q-point: ( 0.50 0.40 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 1.64e-04 1.64e-04 1.64e-04 1.64e-04 5.98e-04 Number of triplets: 500 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.517 ( -0.711 0.866 -0.100) 1.125 1.588 ( -0.485 -1.739 -0.061) 1.807 1.941 ( 5.345 10.915 2.390) 12.386 2.047 ( -1.365 2.878 8.691) 9.256 2.221 ( 2.835 -7.184 -4.380) 8.879 2.472 ( 2.607 4.319 0.983) 5.139 2.632 ( 2.347 -2.368 -0.379) 3.355 2.790 ( 0.660 1.906 -2.756) 3.415 2.964 ( -0.519 -1.005 1.182) 1.636 3.043 ( 1.072 -5.227 0.414) 5.351 3.400 ( 3.886 7.972 1.187) 8.948 3.494 ( 1.677 1.621 -1.750) 2.916 3.798 ( -4.225 4.414 -1.472) 6.285 4.023 ( -0.639 -1.814 0.237) 1.938 4.163 ( 0.765 -4.789 -2.022) 5.254 4.428 ( 1.761 -0.184 -0.529) 1.848 4.577 ( -2.318 4.298 2.941) 5.701 4.806 ( 0.519 0.355 0.694) 0.937 5.154 ( -3.653 -3.984 -2.540) 5.972 10.109 ( -0.152 -0.334 -0.537) 0.651 12.461 ( -1.471 -0.969 2.471) 3.035 ======================= Grid point 47 (30/116) ======================= q-point: (-0.40 -0.60 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 1.64e-04 1.64e-04 1.64e-04 1.64e-04 5.98e-04 Number of triplets: 282 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.483 ( -1.376 0.000 0.000) 1.376 1.614 ( 1.998 -0.000 -0.000) 1.998 2.005 ( -4.728 0.000 0.000) 4.728 2.133 ( 5.907 -0.000 -0.000) 5.907 2.216 ( 2.405 -0.000 -0.000) 2.405 2.539 ( 0.581 -0.000 -0.000) 0.581 2.657 ( 1.310 -0.000 -0.000) 1.310 2.744 ( -4.244 0.000 0.000) 4.244 3.015 ( 3.078 -0.000 -0.000) 3.078 3.089 ( 9.030 -0.000 -0.000) 9.030 3.507 ( 4.097 -0.000 -0.000) 4.097 3.571 ( 6.158 -0.000 -0.000) 6.158 3.755 ( -4.177 0.000 0.000) 4.177 3.912 ( -7.288 0.000 0.000) 7.288 4.192 ( 3.082 -0.000 -0.000) 3.082 4.458 ( 1.316 -0.000 -0.000) 1.316 4.548 ( -3.255 0.000 0.000) 3.255 4.831 ( 1.952 -0.000 -0.000) 1.952 5.038 ( -5.961 0.000 0.000) 5.961 10.105 ( -0.028 0.000 0.000) 0.028 12.426 ( -2.395 0.000 0.000) 2.395 ======================= Grid point 58 (31/116) ======================= q-point: (-0.50 -0.50 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 1.64e-04 1.64e-04 1.64e-04 1.64e-04 5.98e-04 Number of triplets: 156 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.545 ( 0.000 0.000 0.000) 0.000 1.569 ( 0.000 -0.000 0.000) 0.000 1.975 ( 0.000 0.000 0.000) 0.000 2.102 ( 0.000 0.000 0.000) 0.000 2.112 ( 0.000 0.000 0.000) 0.000 2.467 ( 0.000 0.000 0.000) 0.000 2.590 ( -0.000 0.000 -0.000) 0.000 2.798 ( 0.000 0.000 0.000) 0.000 2.942 ( -0.000 -0.000 -0.000) 0.000 3.029 ( 0.000 0.000 0.000) 0.000 3.408 ( 0.000 0.000 0.000) 0.000 3.495 ( 0.000 0.000 0.000) 0.000 3.860 ( 0.000 0.000 0.000) 0.000 4.024 ( 0.000 0.000 0.000) 0.000 4.113 ( 0.000 0.000 0.000) 0.000 4.406 ( 0.000 0.000 0.000) 0.000 4.635 ( 0.000 0.000 0.000) 0.000 4.804 ( 0.000 0.000 0.000) 0.000 5.160 ( 0.000 0.000 0.000) 0.000 10.108 ( 0.000 0.000 0.000) 0.000 12.475 ( 0.000 0.000 0.000) 0.000 ======================= Grid point 116 (32/116) ======================= q-point: ( 0.10 0.10 0.10) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 1.64e-04 1.64e-04 1.64e-04 1.64e-04 5.98e-04 Number of triplets: 110 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.184 ( 0.000 -0.000 15.941) 15.941 0.184 ( 0.000 -0.000 15.941) 15.941 0.546 ( 0.000 -0.000 46.272) 46.272 1.525 ( -0.000 0.000 -5.462) 5.462 1.525 ( -0.000 0.000 -5.462) 5.462 2.325 ( -0.000 0.000 -0.168) 0.168 2.492 ( 0.000 -0.000 1.205) 1.205 2.939 ( 0.000 -0.000 3.006) 3.006 2.939 ( 0.000 -0.000 3.006) 3.006 3.443 ( 0.000 -0.000 0.491) 0.491 3.595 ( -0.000 0.000 -2.621) 2.621 3.595 ( -0.000 0.000 -2.621) 2.621 3.776 ( 0.000 -0.000 1.502) 1.502 3.776 ( 0.000 -0.000 1.502) 1.502 4.363 ( -0.000 0.000 -8.885) 8.885 4.474 ( -0.000 0.000 -0.026) 0.026 4.474 ( -0.000 0.000 -0.026) 0.026 4.733 ( 0.000 -0.000 0.572) 0.572 4.733 ( 0.000 -0.000 0.572) 0.572 10.315 ( 0.000 -0.000 1.434) 1.434 13.125 ( -0.000 0.000 -0.056) 0.056 ======================= Grid point 117 (33/116) ======================= q-point: ( 0.20 0.10 0.10) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 1.64e-04 1.64e-04 1.64e-04 1.64e-04 5.98e-04 Number of triplets: 280 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.579 ( 18.861 10.889 8.124) 23.244 0.677 ( 13.845 7.993 21.189) 26.543 0.983 ( 26.109 15.074 20.518) 36.468 1.533 ( 4.309 2.488 -8.819) 10.126 1.670 ( 10.196 5.886 -3.019) 12.154 2.205 ( -8.905 -5.141 0.594) 10.300 2.356 ( -2.064 -1.191 8.801) 9.117 2.981 ( 0.238 0.138 6.498) 6.503 2.990 ( 1.049 0.606 -2.663) 2.926 3.430 ( -8.059 -4.653 -4.547) 10.357 3.449 ( 0.817 0.472 -1.612) 1.868 3.583 ( -2.545 -1.470 0.230) 2.948 3.775 ( 0.121 0.070 -0.610) 0.626 3.870 ( 3.915 2.260 1.101) 4.652 3.978 ( -5.292 -3.055 7.886) 9.977 4.464 ( -0.504 -0.291 -0.200) 0.615 4.502 ( 2.062 1.190 0.558) 2.445 4.744 ( 0.471 0.272 0.875) 1.030 5.361 ( 15.019 8.671 -30.741) 35.296 10.275 ( -2.601 -1.502 0.126) 3.006 12.708 ( -15.741 -9.088 24.664) 30.638 ======================= Grid point 118 (34/116) ======================= q-point: ( 0.30 0.10 0.10) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 1.64e-04 1.64e-04 1.64e-04 1.64e-04 5.98e-04 Number of triplets: 275 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.025 ( 9.233 5.331 23.319) 25.640 1.055 ( 18.436 10.644 6.071) 22.137 1.648 ( 7.995 4.616 -9.865) 13.510 1.687 ( 22.461 12.968 5.819) 26.580 1.876 ( 7.783 4.493 3.914) 9.802 1.976 ( -8.450 -4.879 1.560) 9.881 2.465 ( 8.298 4.791 -0.617) 9.601 2.979 ( -0.397 -0.229 -0.559) 0.723 2.998 ( -1.551 -0.895 9.280) 9.451 3.205 ( -8.781 -5.069 -5.932) 11.747 3.465 ( 0.966 0.558 -3.817) 3.976 3.505 ( -3.245 -1.874 -0.751) 3.822 3.741 ( -1.665 -0.961 -1.126) 2.228 3.949 ( 2.453 1.416 -0.047) 2.833 3.988 ( 2.014 1.163 4.059) 4.678 4.453 ( -0.271 -0.156 -0.302) 0.434 4.568 ( 2.651 1.531 1.911) 3.609 4.757 ( 0.225 0.130 1.048) 1.079 5.418 ( 0.444 0.256 -17.401) 17.408 10.208 ( -2.605 -1.504 -1.752) 3.481 12.538 ( -7.064 -4.078 15.204) 17.254 ======================= Grid point 119 (35/116) ======================= q-point: ( 0.40 0.10 0.10) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 1.64e-04 1.64e-04 1.64e-04 1.64e-04 5.98e-04 Number of triplets: 280 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.293 ( 6.471 3.736 16.356) 17.982 1.490 ( 15.835 9.142 5.464) 19.084 1.727 ( -6.730 -3.885 1.699) 7.954 1.818 ( 9.038 5.218 -9.180) 13.900 1.865 ( -2.875 -1.660 5.866) 6.741 2.370 ( 19.804 11.434 3.575) 23.145 2.608 ( 3.077 1.777 -5.609) 6.640 2.912 ( -9.585 -5.534 3.427) 11.586 3.021 ( 3.635 2.098 1.981) 4.641 3.039 ( -2.225 -1.284 -0.071) 2.570 3.408 ( -3.707 -2.140 1.636) 4.583 3.501 ( 2.524 1.457 -6.808) 7.406 3.745 ( 4.429 2.557 -4.558) 6.851 3.989 ( 1.117 0.645 -0.577) 1.413 4.067 ( 3.124 1.804 4.492) 5.761 4.451 ( 0.160 0.092 -0.510) 0.543 4.612 ( -0.446 -0.257 2.964) 3.008 4.761 ( -0.234 -0.135 1.149) 1.181 5.313 ( -3.988 -2.302 -10.304) 11.286 10.146 ( -1.888 -1.090 -1.808) 2.833 12.448 ( -4.710 -2.719 9.253) 10.733 ======================= Grid point 120 (36/116) ======================= q-point: ( 0.50 0.10 0.10) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 1.64e-04 1.64e-04 1.64e-04 1.64e-04 5.98e-04 Number of triplets: 275 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.444 ( 1.970 1.137 8.760) 9.050 1.623 ( -2.352 -1.358 1.966) 3.353 1.793 ( -4.532 -2.616 4.156) 6.683 1.814 ( 8.398 4.848 4.392) 10.645 2.016 ( 10.945 6.319 -6.986) 14.440 2.585 ( -0.050 -0.029 -2.993) 2.993 2.666 ( -10.484 -6.053 -0.148) 12.107 2.720 ( 6.100 3.522 2.457) 7.460 3.008 ( -1.585 -0.915 2.556) 3.144 3.122 ( 4.389 2.534 -1.628) 5.323 3.337 ( -2.131 -1.231 -1.076) 2.686 3.528 ( 1.585 0.915 -2.245) 2.897 3.942 ( 12.110 6.992 -7.519) 15.877 4.004 ( 0.463 0.267 -0.333) 0.630 4.161 ( 2.814 1.625 5.637) 6.507 4.454 ( 0.304 0.175 -0.815) 0.888 4.547 ( -5.851 -3.378 2.423) 7.178 4.757 ( -0.443 -0.256 1.156) 1.264 5.187 ( -3.393 -1.959 -4.387) 5.882 10.110 ( -0.639 -0.369 -0.571) 0.934 12.381 ( -3.242 -1.872 5.076) 6.308 ======================= Grid point 121 (37/116) ======================= q-point: (-0.40 0.10 0.10) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 1.64e-04 1.64e-04 1.64e-04 1.64e-04 5.98e-04 Number of triplets: 280 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.462 ( -3.024 -1.746 5.809) 6.778 1.597 ( -0.978 -0.565 -0.161) 1.141 1.715 ( -1.431 -0.826 0.280) 1.675 1.900 ( -1.730 -0.999 0.868) 2.178 2.246 ( 6.056 3.497 -2.160) 7.319 2.463 ( -3.530 -2.038 0.324) 4.089 2.586 ( 1.447 0.835 -1.345) 2.145 2.771 ( -1.357 -0.783 1.882) 2.448 2.983 ( -0.689 -0.398 0.861) 1.172 3.181 ( 0.305 0.176 0.147) 0.382 3.296 ( -0.420 -0.243 -6.127) 6.146 3.582 ( 2.642 1.525 3.029) 4.299 4.012 ( 0.194 0.112 0.202) 0.301 4.057 ( -3.211 -1.854 -10.976) 11.585 4.286 ( 6.617 3.820 3.808) 8.537 4.400 ( -5.593 -3.229 3.663) 7.425 4.457 ( 0.171 0.099 -0.974) 0.993 4.752 ( -0.314 -0.181 0.992) 1.056 5.157 ( 2.157 1.245 0.525) 2.545 10.112 ( 0.659 0.381 0.850) 1.141 12.335 ( -1.777 -1.026 2.072) 2.915 ======================= Grid point 122 (38/116) ======================= q-point: (-0.30 0.10 0.10) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 1.64e-04 1.64e-04 1.64e-04 1.64e-04 5.98e-04 Number of triplets: 275 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.313 ( -10.122 -5.844 1.921) 11.845 1.606 ( 2.176 1.256 0.824) 2.645 1.739 ( 2.837 1.638 -2.173) 3.931 1.741 ( -10.971 -6.334 -1.910) 12.812 2.185 ( -7.179 -4.145 7.310) 11.052 2.578 ( 8.542 4.932 -7.297) 12.269 2.634 ( -0.362 -0.209 1.581) 1.636 2.692 ( -3.766 -2.174 -0.135) 4.351 3.006 ( 2.699 1.558 2.161) 3.792 3.108 ( -6.791 -3.921 -1.988) 8.090 3.286 ( 1.596 0.922 -2.960) 3.487 3.651 ( 1.785 1.031 2.683) 3.383 3.840 ( -8.185 -4.726 -8.764) 12.889 4.012 ( -0.345 -0.199 0.264) 0.478 4.239 ( -8.106 -4.680 8.419) 12.590 4.456 ( 0.039 0.022 -0.752) 0.753 4.466 ( 5.562 3.211 -4.934) 8.099 4.750 ( -0.118 -0.068 0.655) 0.669 5.288 ( 7.324 4.229 3.284) 9.073 10.145 ( 1.647 0.951 1.374) 2.346 12.314 ( -0.399 -0.231 0.442) 0.639 ======================= Grid point 123 (39/116) ======================= q-point: (-0.20 0.10 0.10) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 1.64e-04 1.64e-04 1.64e-04 1.64e-04 5.98e-04 Number of triplets: 280 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.035 ( -13.294 -7.675 2.339) 15.527 1.402 ( -16.153 -9.326 -2.045) 18.763 1.701 ( 5.232 3.020 -1.829) 6.312 1.806 ( 3.217 1.857 0.075) 3.715 2.021 ( -8.993 -5.192 7.403) 12.753 2.336 ( -20.997 -12.122 1.507) 24.292 2.717 ( 5.925 3.421 -9.332) 11.571 2.717 ( -3.401 -1.964 3.447) 5.225 2.920 ( -2.799 -1.616 -5.322) 6.227 3.136 ( 6.652 3.841 4.969) 9.148 3.333 ( 3.236 1.869 -5.346) 6.523 3.677 ( -3.987 -2.302 6.232) 7.748 3.686 ( 0.670 0.387 -6.865) 6.908 3.991 ( -1.508 -0.871 -0.379) 1.782 4.078 ( -6.792 -3.921 5.318) 9.475 4.455 ( 0.119 0.069 -0.214) 0.255 4.533 ( 1.687 0.974 -3.784) 4.256 4.749 ( -0.148 -0.085 0.281) 0.329 5.485 ( 7.526 4.345 2.710) 9.103 10.195 ( 2.149 1.241 0.589) 2.551 12.319 ( 0.617 0.356 0.895) 1.144 ======================= Grid point 124 (40/116) ======================= q-point: (-0.10 0.10 0.10) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 1.64e-04 1.64e-04 1.64e-04 1.64e-04 5.98e-04 Number of triplets: 275 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.723 ( -14.352 -8.286 9.928) 19.318 0.975 ( -18.985 -10.961 -0.831) 21.938 1.668 ( -26.384 -15.233 1.036) 30.484 1.759 ( -4.540 -2.621 -2.740) 5.915 1.822 ( -9.171 -5.295 3.905) 11.287 1.985 ( 7.556 4.362 1.500) 8.853 2.487 ( -11.748 -6.783 0.886) 13.594 2.806 ( 4.300 2.483 -5.968) 7.763 2.992 ( 4.982 2.876 1.528) 5.952 3.332 ( 7.735 4.466 4.634) 10.063 3.385 ( 3.607 2.082 -10.717) 11.498 3.584 ( -4.758 -2.747 3.943) 6.763 3.719 ( 2.429 1.403 -0.804) 2.918 3.933 ( -3.144 -1.815 -1.245) 3.838 3.974 ( -3.586 -2.070 4.013) 5.766 4.461 ( 0.344 0.198 0.213) 0.450 4.529 ( -0.882 -0.509 -1.473) 1.791 4.744 ( -0.361 -0.209 0.087) 0.426 5.640 ( 4.928 2.845 -2.751) 6.320 10.246 ( 2.055 1.186 -1.040) 2.590 12.353 ( 1.441 0.832 5.898) 6.128 ======================= Grid point 127 (41/116) ======================= q-point: ( 0.20 0.20 0.10) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 1.64e-04 1.64e-04 1.64e-04 1.64e-04 5.98e-04 Number of triplets: 275 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.560 ( 0.000 19.878 6.713) 20.981 0.749 ( 0.000 18.165 17.065) 24.923 1.110 ( 0.000 26.011 27.861) 38.116 1.552 ( -0.000 8.194 -7.618) 11.188 1.595 ( -0.000 9.175 -6.122) 11.030 2.217 ( 0.000 -9.018 0.778) 9.051 2.409 ( 0.000 -2.175 8.120) 8.407 2.885 ( 0.000 -5.131 2.196) 5.581 3.081 ( 0.000 4.147 2.423) 4.803 3.346 ( -0.000 -9.605 -5.888) 11.266 3.531 ( 0.000 2.333 1.505) 2.776 3.540 ( 0.000 -6.059 0.361) 6.070 3.787 ( -0.000 -3.101 -0.391) 3.125 3.822 ( -0.000 4.513 -0.606) 4.553 4.022 ( 0.000 -3.893 3.540) 5.262 4.472 ( 0.000 -0.356 0.008) 0.356 4.500 ( 0.000 1.511 0.854) 1.735 4.741 ( 0.000 0.420 0.862) 0.959 5.276 ( -0.000 20.796 -26.826) 33.943 10.279 ( 0.000 -3.485 1.054) 3.641 12.795 ( 0.000 -17.786 19.613) 26.477 ======================= Grid point 128 (42/116) ======================= q-point: ( 0.30 0.20 0.10) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 1.64e-04 1.64e-04 1.64e-04 1.64e-04 5.98e-04 Number of triplets: 500 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.931 ( 13.262 16.479 5.909) 21.963 1.042 ( 6.669 10.197 18.940) 22.521 1.586 ( 5.429 16.041 3.245) 17.243 1.630 ( 7.930 22.221 4.394) 23.999 1.794 ( 8.558 7.646 -1.745) 11.608 2.058 ( -6.367 -8.736 2.022) 10.998 2.434 ( 1.047 4.288 2.887) 5.274 2.883 ( 4.421 -5.797 0.453) 7.304 3.083 ( -2.769 -1.227 6.349) 7.035 3.200 ( -2.407 -8.359 -7.478) 11.471 3.468 ( -0.508 -3.515 -2.634) 4.422 3.553 ( -3.212 2.337 2.374) 4.628 3.721 ( -0.715 -3.251 -3.817) 5.064 3.921 ( 3.829 2.931 1.155) 4.958 4.004 ( -0.899 1.569 1.389) 2.280 4.467 ( -0.583 0.172 -0.313) 0.684 4.535 ( 2.362 0.846 1.743) 3.055 4.756 ( 0.467 0.318 1.162) 1.292 5.358 ( 1.076 6.761 -19.423) 20.594 10.225 ( -1.930 -2.943 -0.283) 3.531 12.655 ( -5.623 -9.092 15.796) 19.073 ======================= Grid point 129 (43/116) ======================= q-point: ( 0.40 0.20 0.10) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 1.64e-04 1.64e-04 1.64e-04 1.64e-04 5.98e-04 Number of triplets: 500 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.292 ( 6.492 6.431 14.397) 17.052 1.368 ( 12.992 13.248 4.427) 19.076 1.728 ( 3.998 7.690 -4.963) 9.988 1.815 ( -5.594 -3.791 4.056) 7.881 1.953 ( -1.726 3.240 5.250) 6.407 2.216 ( 16.358 21.567 5.002) 27.527 2.539 ( 3.835 2.822 -2.853) 5.551 2.902 ( 2.525 -6.777 -2.663) 7.707 3.021 ( -0.500 -2.803 2.551) 3.823 3.082 ( -3.026 -1.525 1.114) 3.567 3.423 ( 0.420 -3.151 -1.632) 3.573 3.500 ( -4.351 2.788 -2.185) 5.611 3.676 ( 1.260 -2.337 -5.529) 6.134 4.002 ( 0.830 3.991 -0.148) 4.079 4.043 ( 2.705 1.561 2.946) 4.293 4.455 ( -0.672 0.191 -0.564) 0.898 4.592 ( 2.279 -1.330 2.651) 3.741 4.771 ( 0.207 0.507 1.643) 1.732 5.310 ( -2.647 -0.165 -12.469) 12.748 10.161 ( -1.929 -1.828 -1.057) 2.860 12.539 ( -5.115 -5.060 10.772) 12.954 ======================= Grid point 130 (44/116) ======================= q-point: ( 0.50 0.20 0.10) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 1.64e-04 1.64e-04 1.64e-04 1.64e-04 5.98e-04 Number of triplets: 500 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.466 ( 2.365 3.695 7.749) 8.904 1.621 ( 0.902 -3.018 0.836) 3.259 1.769 ( 5.051 6.997 4.913) 9.930 1.868 ( 1.159 3.489 8.539) 9.297 1.981 ( -0.654 10.362 -4.675) 11.387 2.558 ( 1.240 -3.130 -4.131) 5.329 2.614 ( 3.906 4.919 3.485) 7.183 2.813 ( -0.156 3.051 -4.111) 5.122 3.017 ( -2.619 -3.876 6.749) 8.212 3.082 ( 2.019 3.067 -3.063) 4.782 3.405 ( -1.748 1.551 -0.166) 2.343 3.469 ( 1.219 -1.208 -2.672) 3.176 3.730 ( 10.005 0.832 -7.797) 12.711 4.047 ( -0.518 4.730 -0.876) 4.838 4.135 ( 3.727 1.329 4.788) 6.212 4.446 ( 0.060 -0.233 -0.740) 0.779 4.579 ( -1.734 -4.470 2.114) 5.240 4.784 ( -0.689 1.162 1.729) 2.194 5.195 ( -3.301 -3.113 -6.441) 7.879 10.118 ( -0.972 -0.701 -0.532) 1.311 12.447 ( -4.239 -3.187 6.598) 8.465 ======================= Grid point 131 (45/116) ======================= q-point: ( 0.60 0.20 0.10) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 1.64e-04 1.64e-04 1.64e-04 1.64e-04 5.98e-04 Number of triplets: 500 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.514 ( -0.959 0.419 3.483) 3.637 1.599 ( 0.099 -1.294 1.483) 1.971 1.776 ( -5.638 -1.999 5.781) 8.319 1.980 ( -2.121 7.664 2.767) 8.419 2.160 ( 8.106 9.867 -4.431) 13.516 2.488 ( -2.127 -7.209 -0.121) 7.518 2.582 ( -1.177 1.060 -0.945) 1.845 2.884 ( -3.015 4.862 2.316) 6.172 2.949 ( -3.574 -1.891 2.816) 4.927 3.144 ( 4.221 2.140 -7.983) 9.281 3.378 ( -4.528 5.608 -0.574) 7.231 3.507 ( 5.212 -2.915 1.974) 6.290 3.926 ( 10.559 1.414 -8.061) 13.359 4.055 ( -2.212 -0.083 -1.819) 2.865 4.221 ( 3.003 0.631 3.090) 4.355 4.450 ( 0.634 0.326 -0.406) 0.821 4.475 ( -4.486 -4.270 3.324) 7.029 4.782 ( -1.539 1.475 0.932) 2.327 5.117 ( 0.886 -2.876 -1.190) 3.236 10.109 ( 0.259 0.140 0.436) 0.526 12.375 ( -3.019 -1.911 3.629) 5.092 ======================= Grid point 132 (46/116) ======================= q-point: (-0.30 0.20 0.10) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 1.64e-04 1.64e-04 1.64e-04 1.64e-04 5.98e-04 Number of triplets: 500 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.453 ( -7.681 -3.057 4.321) 9.327 1.599 ( 0.210 0.680 2.070) 2.189 1.702 ( -0.325 -0.602 -0.375) 0.780 1.911 ( -11.060 1.163 -0.572) 11.136 2.305 ( -1.900 3.311 1.814) 4.227 2.452 ( 4.618 0.643 -1.192) 4.812 2.618 ( 1.961 2.583 0.283) 3.255 2.857 ( -8.699 7.558 0.016) 11.524 2.879 ( 3.481 -8.031 1.395) 8.864 3.159 ( -1.280 -0.464 -6.150) 6.299 3.374 ( -3.868 7.720 0.824) 8.674 3.584 ( 4.980 -2.269 1.552) 5.688 3.878 ( -6.939 -7.935 -7.773) 13.097 4.035 ( 0.033 1.995 -0.260) 2.012 4.305 ( 3.872 -3.141 1.084) 5.102 4.378 ( -2.398 -1.240 2.431) 3.633 4.473 ( 0.158 2.007 -0.619) 2.106 4.767 ( -1.407 0.479 0.632) 1.615 5.186 ( 7.695 0.496 1.505) 7.857 10.130 ( 1.307 0.538 0.714) 1.584 12.330 ( -1.503 -0.937 2.208) 2.830 ======================= Grid point 133 (47/116) ======================= q-point: (-0.20 0.20 0.10) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 1.64e-04 1.64e-04 1.64e-04 1.64e-04 5.98e-04 Number of triplets: 500 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.236 ( -13.262 -4.333 6.453) 15.372 1.641 ( -16.571 -2.085 -1.309) 16.753 1.648 ( 3.167 1.629 1.879) 4.027 1.739 ( 3.569 -0.158 -1.320) 3.808 2.219 ( -11.024 1.327 5.886) 12.567 2.529 ( -0.401 -1.659 -3.174) 3.604 2.687 ( 0.499 3.807 0.510) 3.873 2.691 ( -7.952 -2.562 -1.599) 8.506 2.964 ( 9.762 -2.927 2.390) 10.468 3.041 ( -8.525 0.776 -4.454) 9.650 3.393 ( -2.661 7.521 -2.031) 8.233 3.635 ( 2.462 -0.168 -3.629) 4.389 3.690 ( -1.695 -6.937 0.426) 7.154 4.022 ( -2.337 0.672 -0.638) 2.514 4.189 ( -7.614 -5.134 5.728) 10.823 4.447 ( 4.199 0.874 -1.069) 4.420 4.489 ( 0.348 1.628 -2.738) 3.204 4.754 ( -0.492 -0.252 0.716) 0.904 5.368 ( 9.659 1.545 0.785) 9.813 10.167 ( 2.014 0.551 -0.188) 2.097 12.321 ( 0.077 -0.270 2.878) 2.892 ======================= Grid point 134 (48/116) ======================= q-point: (-0.10 0.20 0.10) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 1.64e-04 1.64e-04 1.64e-04 1.64e-04 5.98e-04 Number of triplets: 500 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.975 ( -14.737 -3.507 13.052) 19.996 1.279 ( -20.819 -1.770 0.251) 20.896 1.729 ( 1.543 2.126 -2.627) 3.715 1.829 ( 7.458 -1.043 2.575) 7.959 2.008 ( -13.119 -1.673 1.595) 13.321 2.160 ( -28.622 -5.650 2.948) 29.323 2.573 ( -3.735 -4.704 -1.626) 6.222 2.812 ( 2.408 6.200 -2.264) 7.026 2.932 ( -0.509 1.886 -0.452) 2.005 3.135 ( 10.564 -1.778 -0.244) 10.716 3.423 ( -0.159 6.022 -4.452) 7.491 3.616 ( -1.457 -4.173 0.930) 4.516 3.680 ( 2.589 0.549 0.058) 2.647 3.974 ( -2.856 -0.066 -0.612) 2.922 4.042 ( -5.497 -3.122 3.754) 7.353 4.479 ( -0.979 1.506 -0.244) 1.812 4.514 ( 1.662 0.116 -1.067) 1.978 4.748 ( -0.223 -0.230 0.637) 0.713 5.531 ( 7.493 0.219 -3.936) 8.466 10.207 ( 2.342 0.307 -1.765) 2.949 12.353 ( 1.805 0.090 6.789) 7.025 ======================= Grid point 138 (49/116) ======================= q-point: ( 0.30 0.30 0.10) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 1.64e-04 1.64e-04 1.64e-04 1.64e-04 5.98e-04 Number of triplets: 275 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.011 ( 0.000 19.516 3.736) 19.870 1.161 ( 0.000 10.268 14.584) 17.836 1.697 ( 0.000 7.453 3.786) 8.359 1.786 ( -0.000 13.483 -6.851) 15.123 1.901 ( 0.000 31.846 14.951) 35.181 2.022 ( 0.000 -10.000 1.385) 10.095 2.497 ( 0.000 6.603 0.332) 6.611 2.768 ( 0.000 -7.894 2.603) 8.312 3.042 ( 0.000 -11.665 0.555) 11.678 3.161 ( -0.000 -0.177 -5.063) 5.066 3.400 ( 0.000 -7.596 0.906) 7.649 3.574 ( -0.000 -0.210 -3.849) 3.855 3.755 ( 0.000 1.441 2.029) 2.489 3.905 ( -0.000 3.876 -0.812) 3.960 4.039 ( -0.000 3.493 -0.842) 3.593 4.459 ( -0.000 -0.820 -0.361) 0.896 4.530 ( 0.000 -0.100 2.153) 2.155 4.763 ( 0.000 0.776 1.317) 1.529 5.355 ( -0.000 5.605 -16.589) 17.511 10.208 ( -0.000 -3.414 -0.167) 3.419 12.661 ( 0.000 -9.263 13.291) 16.200 ======================= Grid point 139 (50/116) ======================= q-point: ( 0.40 0.30 0.10) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 1.64e-04 1.64e-04 1.64e-04 1.64e-04 5.98e-04 Number of triplets: 500 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.305 ( 7.283 13.621 5.853) 16.517 1.338 ( 5.501 9.859 5.385) 12.508 1.789 ( -0.620 8.581 5.193) 10.049 1.854 ( -3.124 -5.330 1.399) 6.335 1.995 ( 4.315 6.885 0.508) 8.141 2.313 ( 4.987 26.278 9.951) 28.538 2.547 ( -1.194 5.331 -0.763) 5.516 2.759 ( 4.956 -4.561 -1.636) 6.931 2.929 ( 1.808 -8.799 -2.412) 9.301 3.121 ( -1.904 -2.414 1.720) 3.523 3.340 ( 1.646 -6.119 -1.771) 6.579 3.564 ( 1.658 -2.282 -4.071) 4.953 3.692 ( -7.654 2.887 -1.545) 8.325 3.986 ( 3.753 1.947 1.356) 4.440 4.077 ( -0.824 6.280 -1.477) 6.504 4.457 ( 0.351 -0.716 -0.864) 1.176 4.547 ( 1.743 -1.787 3.519) 4.314 4.778 ( 0.269 0.716 1.602) 1.775 5.315 ( -2.349 0.909 -12.124) 12.382 10.163 ( -1.086 -2.454 -0.581) 2.746 12.593 ( -2.939 -6.598 9.911) 12.264 ======================= Grid point 140 (51/116) ======================= q-point: ( 0.50 0.30 0.10) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 1.64e-04 1.64e-04 1.64e-04 1.64e-04 5.98e-04 Number of triplets: 500 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.476 ( 3.923 4.386 4.338) 7.311 1.586 ( 1.646 2.524 -0.870) 3.136 1.774 ( 3.798 4.499 4.315) 7.300 1.926 ( 1.168 5.391 10.918) 12.233 2.112 ( -1.329 9.823 -2.108) 10.134 2.497 ( -0.347 -2.672 -1.057) 2.894 2.689 ( -0.394 9.938 5.816) 11.522 2.737 ( 4.930 -0.006 -6.907) 8.486 3.019 ( 8.622 4.950 -3.925) 10.688 3.066 ( -2.432 -3.448 8.873) 9.826 3.339 ( 5.315 -3.528 -3.402) 7.230 3.526 ( -4.532 0.122 -1.606) 4.810 3.604 ( -0.123 1.544 -7.119) 7.285 4.070 ( 2.596 0.668 2.306) 3.536 4.130 ( 0.471 6.140 -0.570) 6.184 4.443 ( -0.384 -0.744 -0.632) 1.049 4.556 ( 0.242 -3.573 2.834) 4.567 4.801 ( 0.580 0.723 1.989) 2.194 5.205 ( -4.189 -2.730 -7.434) 8.959 10.124 ( -0.885 -1.129 -0.434) 1.498 12.507 ( -3.744 -4.367 6.402) 8.606 ======================= Grid point 141 (52/116) ======================= q-point: ( 0.60 0.30 0.10) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 1.64e-04 1.64e-04 1.64e-04 1.64e-04 5.98e-04 Number of triplets: 500 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.531 ( -1.556 -2.297 -1.107) 2.987 1.583 ( 2.386 1.916 2.355) 3.861 1.894 ( -4.287 0.506 9.664) 10.584 2.076 ( 5.516 8.147 5.049) 11.059 2.175 ( -1.350 10.900 -5.662) 12.357 2.427 ( -0.675 -5.596 -0.692) 5.679 2.635 ( -2.989 0.789 -0.187) 3.097 2.864 ( 1.455 -4.018 0.663) 4.324 3.046 ( 2.850 1.648 -2.508) 4.139 3.188 ( -4.076 13.898 0.910) 14.512 3.380 ( 4.268 -5.465 1.182) 7.034 3.480 ( -0.962 4.175 -0.936) 4.385 3.694 ( 11.462 2.467 -8.669) 14.581 4.068 ( -1.956 -4.315 0.628) 4.779 4.213 ( 1.714 2.846 1.994) 3.875 4.439 ( 0.677 0.583 -0.142) 0.905 4.505 ( -2.407 -3.012 1.775) 4.245 4.822 ( -0.248 1.412 1.093) 1.803 5.078 ( -2.419 -4.892 -2.769) 6.119 10.108 ( -0.062 -0.174 0.099) 0.209 12.424 ( -3.420 -2.732 3.641) 5.694 ======================= Grid point 142 (53/116) ======================= q-point: (-0.30 0.30 0.10) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 1.64e-04 1.64e-04 1.64e-04 1.64e-04 5.98e-04 Number of triplets: 500 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.500 ( -0.114 -1.568 0.009) 1.572 1.620 ( -0.635 1.190 0.453) 1.423 1.788 ( -7.904 -1.655 6.336) 10.265 2.120 ( -8.668 3.255 0.028) 9.259 2.287 ( 5.675 4.728 -3.875) 8.341 2.426 ( 2.214 1.840 3.641) 4.641 2.632 ( 0.128 2.956 1.133) 3.168 2.775 ( -1.763 -9.400 2.318) 9.841 3.111 ( 0.987 2.707 -5.482) 6.193 3.157 ( -9.036 10.967 -4.178) 14.812 3.469 ( 6.029 -0.643 5.750) 8.356 3.507 ( -1.860 5.455 -0.266) 5.769 3.862 ( -1.927 -5.966 -7.877) 10.068 3.969 ( 7.336 -2.179 -0.019) 7.652 4.227 ( -0.522 -1.338 0.012) 1.436 4.441 ( -3.315 -1.855 3.188) 4.960 4.479 ( 1.259 2.158 0.238) 2.510 4.815 ( -2.740 1.108 0.097) 2.957 5.050 ( 5.739 -3.041 0.132) 6.496 10.116 ( 0.783 0.162 0.189) 0.822 12.361 ( -2.302 -1.564 2.285) 3.600 ======================= Grid point 143 (54/116) ======================= q-point: (-0.20 0.30 0.10) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 1.64e-04 1.64e-04 1.64e-04 1.64e-04 5.98e-04 Number of triplets: 500 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.429 ( -8.187 -1.972 4.627) 9.609 1.616 ( 1.481 -0.495 -1.827) 2.403 1.704 ( -1.836 0.031 4.533) 4.891 1.929 ( -14.278 1.027 0.541) 14.325 2.418 ( 4.261 5.092 -2.825) 7.216 2.442 ( -5.065 -0.766 0.834) 5.190 2.636 ( 0.356 -3.823 2.519) 4.592 2.759 ( 7.718 -2.109 1.418) 8.126 2.999 ( -13.492 4.022 0.087) 14.079 3.164 ( -2.820 6.463 -5.069) 8.684 3.509 ( -3.786 3.613 -1.632) 5.482 3.579 ( 3.232 -0.656 6.162) 6.989 3.636 ( -3.127 -7.612 -6.135) 10.265 4.074 ( -1.183 2.630 -2.213) 3.635 4.226 ( 1.852 -4.638 1.072) 5.108 4.379 ( -0.373 -0.203 1.832) 1.880 4.508 ( -0.031 1.434 -0.649) 1.575 4.774 ( -1.864 -0.092 0.862) 2.056 5.190 ( 10.334 -0.586 -0.605) 10.368 10.137 ( 1.436 0.026 -0.618) 1.563 12.331 ( -0.650 -0.840 2.763) 2.960 ======================= Grid point 144 (55/116) ======================= q-point: (-0.10 0.30 0.10) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 1.64e-04 1.64e-04 1.64e-04 1.64e-04 5.98e-04 Number of triplets: 500 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.246 ( -12.268 -1.188 11.012) 16.528 1.613 ( -10.391 0.152 -1.528) 10.504 1.701 ( -2.318 0.044 4.546) 5.103 1.735 ( 1.591 1.045 0.889) 2.101 2.215 ( -12.754 -4.487 -3.313) 13.920 2.535 ( -1.644 3.585 -1.775) 4.325 2.593 ( -8.311 -3.449 1.675) 9.153 2.782 ( -4.004 3.431 3.185) 6.160 2.921 ( 8.931 -1.437 1.997) 9.264 3.101 ( -7.475 3.752 -2.697) 8.787 3.451 ( -1.200 0.482 -4.641) 4.818 3.564 ( 1.809 -3.690 -1.263) 4.300 3.666 ( 0.891 3.827 1.140) 4.091 4.034 ( -3.356 1.306 -0.004) 3.601 4.124 ( -5.921 -3.706 1.403) 7.124 4.452 ( 3.714 0.136 -0.851) 3.812 4.518 ( 0.329 1.725 0.946) 1.994 4.757 ( -0.652 -0.062 1.311) 1.465 5.356 ( 9.447 -1.309 -4.053) 10.362 10.161 ( 1.922 -0.305 -1.942) 2.750 12.345 ( 1.363 -0.595 5.390) 5.591 ======================= Grid point 149 (56/116) ======================= q-point: ( 0.40 0.40 0.10) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 1.64e-04 1.64e-04 1.64e-04 1.64e-04 5.98e-04 Number of triplets: 275 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.388 ( 0.000 5.684 3.668) 6.765 1.414 ( 0.000 17.250 2.693) 17.459 1.822 ( 0.000 -8.564 0.173) 8.566 1.925 ( 0.000 5.121 16.788) 17.551 2.014 ( -0.000 13.321 -8.365) 15.730 2.536 ( 0.000 13.937 3.675) 14.413 2.611 ( 0.000 -9.396 4.334) 10.347 2.729 ( 0.000 22.672 0.593) 22.680 2.806 ( -0.000 -9.313 -1.749) 9.476 3.101 ( -0.000 -3.240 -3.289) 4.617 3.249 ( 0.000 -7.592 0.848) 7.639 3.509 ( -0.000 -1.904 -2.820) 3.403 3.791 ( -0.000 0.663 -1.693) 1.818 3.967 ( -0.000 2.683 -0.579) 2.744 4.156 ( -0.000 7.614 -2.245) 7.938 4.435 ( -0.000 -1.049 -0.536) 1.178 4.528 ( 0.000 -2.057 4.773) 5.197 4.789 ( 0.000 0.650 1.201) 1.366 5.299 ( -0.000 -0.673 -9.921) 9.944 10.146 ( -0.000 -2.167 -0.512) 2.227 12.585 ( 0.000 -6.136 7.548) 9.727 ======================= Grid point 150 (57/116) ======================= q-point: ( 0.50 0.40 0.10) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 1.64e-04 1.64e-04 1.64e-04 1.64e-04 5.98e-04 Number of triplets: 500 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.469 ( 2.235 3.782 1.791) 4.744 1.617 ( -0.140 6.444 0.184) 6.448 1.746 ( 3.858 1.417 2.043) 4.590 2.025 ( -0.787 4.747 13.050) 13.909 2.166 ( 4.300 8.643 -6.236) 11.493 2.499 ( -2.779 -5.168 3.935) 7.065 2.651 ( 2.211 2.211 -6.786) 7.472 2.750 ( 2.235 -2.773 1.362) 3.813 3.000 ( 1.343 13.146 -0.843) 13.241 3.078 ( 2.482 2.215 8.551) 9.176 3.199 ( 2.601 -4.651 -3.258) 6.246 3.493 ( 1.265 -1.336 -2.791) 3.343 3.721 ( -6.493 2.199 -3.964) 7.919 4.027 ( 3.266 1.130 1.101) 3.627 4.196 ( -1.168 3.887 -2.206) 4.620 4.431 ( 0.587 -0.763 -0.614) 1.141 4.537 ( 0.132 -0.871 4.599) 4.682 4.802 ( 0.474 0.417 1.131) 1.295 5.219 ( -3.167 -2.782 -6.730) 7.942 10.121 ( -0.411 -1.197 -0.325) 1.307 12.533 ( -2.000 -4.639 4.645) 6.863 ======================= Grid point 151 (58/116) ======================= q-point: ( 0.60 0.40 0.10) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 1.64e-04 1.64e-04 1.64e-04 1.64e-04 5.98e-04 Number of triplets: 500 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.515 ( -0.632 -2.651 -0.451) 2.763 1.587 ( 0.713 2.374 0.744) 2.588 1.972 ( 4.335 6.712 5.459) 9.677 2.068 ( 0.570 1.450 5.131) 5.362 2.256 ( 1.275 3.431 -5.314) 6.453 2.432 ( -2.780 0.927 0.212) 2.938 2.659 ( 0.770 0.085 -2.712) 2.820 2.801 ( 1.966 -0.544 -0.736) 2.168 3.008 ( 0.633 -3.104 3.549) 4.757 3.196 ( 7.902 -6.401 1.865) 10.339 3.357 ( 4.897 16.983 0.605) 17.685 3.512 ( 1.981 0.867 -1.918) 2.890 3.620 ( -5.060 4.493 -6.112) 9.119 4.053 ( -1.357 -4.850 1.865) 5.370 4.208 ( 1.775 0.312 0.547) 1.884 4.440 ( 0.545 1.297 -0.485) 1.488 4.528 ( -1.936 -0.059 1.535) 2.472 4.824 ( 1.155 0.423 0.973) 1.568 5.089 ( -4.892 -4.006 -3.262) 7.115 10.108 ( -0.172 -0.328 0.040) 0.373 12.462 ( -2.795 -3.069 2.130) 4.665 ======================= Grid point 152 (59/116) ======================= q-point: ( 0.70 0.40 0.10) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 1.64e-04 1.64e-04 1.64e-04 1.64e-04 5.98e-04 Number of triplets: 500 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.479 ( 0.130 -0.959 -0.061) 0.970 1.635 ( 0.675 1.005 -0.190) 1.226 1.925 ( -6.625 -2.587 3.097) 7.757 2.215 ( 5.104 2.684 0.805) 5.823 2.239 ( -2.050 -1.052 -0.875) 2.465 2.452 ( 0.319 8.124 -1.825) 8.332 2.662 ( -0.519 0.404 0.368) 0.753 2.742 ( -3.209 -7.750 2.097) 8.646 3.057 ( 4.265 3.486 -2.605) 6.094 3.273 ( 3.782 -4.287 1.215) 5.845 3.545 ( -3.842 11.551 1.901) 12.320 3.552 ( 0.865 6.975 0.339) 7.037 3.701 ( 12.034 3.660 -6.396) 14.111 3.887 ( -6.115 -12.718 1.595) 14.202 4.234 ( -0.045 -1.271 0.768) 1.486 4.465 ( 0.075 0.421 0.969) 1.059 4.498 ( -1.294 1.055 -0.464) 1.733 4.869 ( 1.325 2.845 0.436) 3.169 4.957 ( -2.631 -4.942 -0.785) 5.654 10.108 ( 0.258 -0.006 0.121) 0.285 12.393 ( -2.505 -1.836 0.793) 3.206 ======================= Grid point 153 (60/116) ======================= q-point: (-0.20 0.40 0.10) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 1.64e-04 1.64e-04 1.64e-04 1.64e-04 5.98e-04 Number of triplets: 500 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.493 ( 0.359 0.642 1.633) 1.791 1.608 ( -2.304 -1.637 -2.865) 4.025 1.794 ( -5.597 -2.163 4.422) 7.453 2.154 ( -8.564 1.127 1.435) 8.756 2.304 ( 5.714 0.192 -2.690) 6.318 2.566 ( -4.086 2.004 -2.059) 4.995 2.583 ( 2.129 -4.642 4.106) 6.553 2.662 ( 1.181 -0.982 -0.353) 1.576 3.166 ( 0.568 4.978 1.969) 5.383 3.257 ( -2.158 2.965 -4.148) 5.536 3.549 ( -3.822 -7.351 -0.764) 8.320 3.585 ( -5.497 -7.410 -1.004) 9.281 3.668 ( -0.995 11.783 4.012) 12.487 3.984 ( 12.678 3.164 -3.508) 13.530 4.189 ( -2.598 -1.862 0.500) 3.236 4.433 ( -3.333 -0.823 2.203) 4.079 4.502 ( 0.765 -0.613 -1.282) 1.614 4.834 ( -4.333 0.381 1.037) 4.471 5.006 ( 8.430 -0.416 -1.054) 8.506 10.115 ( 0.637 -0.151 -0.400) 0.767 12.347 ( -1.317 -1.089 1.063) 2.013 ======================= Grid point 154 (61/116) ======================= q-point: (-0.10 0.40 0.10) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 1.64e-04 1.64e-04 1.64e-04 1.64e-04 5.98e-04 Number of triplets: 500 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.447 ( -7.178 -0.927 6.239) 9.556 1.576 ( 2.173 -0.508 -2.486) 3.341 1.742 ( -0.531 -0.480 4.194) 4.255 1.965 ( -13.723 0.229 3.604) 14.190 2.321 ( -7.298 -5.874 -6.405) 11.349 2.465 ( 6.491 1.196 -1.441) 6.756 2.624 ( -0.302 -0.515 1.041) 1.200 2.774 ( 7.972 2.132 3.456) 8.947 3.055 ( -14.618 -2.137 3.952) 15.293 3.217 ( -4.694 -1.026 -2.368) 5.357 3.416 ( 2.979 -0.809 -4.187) 5.202 3.520 ( -1.301 -2.355 -1.847) 3.263 3.765 ( -3.040 10.340 2.971) 11.180 4.112 ( -2.697 2.632 -2.081) 4.305 4.150 ( 0.728 -2.831 0.029) 2.923 4.402 ( 1.404 0.680 2.647) 3.072 4.504 ( 1.488 -1.139 -1.065) 2.155 4.785 ( -2.046 -0.120 1.635) 2.622 5.157 ( 9.181 -0.740 -3.109) 9.721 10.123 ( 1.006 -0.444 -1.297) 1.700 12.336 ( 0.516 -0.875 2.955) 3.125 ======================= Grid point 160 (62/116) ======================= q-point: ( 0.50 0.50 0.10) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 1.64e-04 1.64e-04 1.64e-04 1.64e-04 5.98e-04 Number of triplets: 275 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.494 ( 0.000 3.326 1.109) 3.506 1.654 ( -0.000 -6.450 -0.510) 6.470 1.765 ( 0.000 14.557 2.948) 14.853 2.117 ( 0.000 0.503 9.782) 9.795 2.143 ( -0.000 3.807 -9.113) 9.876 2.489 ( 0.000 -4.612 5.482) 7.164 2.614 ( -0.000 -2.004 -6.531) 6.832 2.726 ( 0.000 4.652 2.118) 5.112 2.987 ( -0.000 -3.369 -4.761) 5.832 3.107 ( 0.000 -6.301 0.399) 6.313 3.254 ( 0.000 17.371 7.706) 19.003 3.467 ( -0.000 -0.567 -1.435) 1.542 3.791 ( -0.000 2.585 -2.918) 3.898 4.007 ( -0.000 1.505 -0.378) 1.551 4.204 ( -0.000 -2.949 -0.920) 3.089 4.413 ( -0.000 -0.660 -0.007) 0.660 4.574 ( 0.000 3.571 3.266) 4.839 4.804 ( 0.000 0.156 0.278) 0.319 5.196 ( -0.000 -2.976 -4.691) 5.555 10.114 ( -0.000 -0.729 -0.060) 0.732 12.519 ( 0.000 -3.901 2.088) 4.424 ======================= Grid point 161 (63/116) ======================= q-point: ( 0.60 0.50 0.10) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 1.64e-04 1.64e-04 1.64e-04 1.64e-04 5.98e-04 Number of triplets: 500 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.519 ( -1.225 0.420 0.431) 1.365 1.590 ( 0.019 -1.402 0.353) 1.446 1.971 ( 5.638 10.121 2.727) 11.902 2.094 ( -2.290 -4.010 -0.884) 4.702 2.168 ( 4.459 -2.696 -4.737) 7.042 2.483 ( 0.257 1.526 0.760) 1.724 2.608 ( 2.786 -0.132 -3.196) 4.242 2.800 ( 0.234 3.128 4.662) 5.619 2.965 ( 2.959 -1.664 -0.850) 3.499 3.043 ( -0.000 -5.663 -0.468) 5.683 3.421 ( 3.052 4.661 1.406) 5.746 3.484 ( 1.104 3.977 0.428) 4.149 3.774 ( -5.024 6.468 -2.031) 8.438 4.034 ( 0.191 -2.098 1.333) 2.493 4.160 ( 1.100 -3.762 1.460) 4.183 4.426 ( 1.559 0.154 0.165) 1.575 4.592 ( -2.588 2.129 -0.427) 3.378 4.810 ( 0.694 -0.103 -0.124) 0.712 5.128 ( -3.421 -1.458 -1.816) 4.138 10.108 ( -0.127 -0.122 0.324) 0.369 12.474 ( -1.467 -2.676 -0.313) 3.068 ======================= Grid point 162 (64/116) ======================= q-point: (-0.30 -0.50 0.10) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 1.64e-04 1.64e-04 1.64e-04 1.64e-04 5.98e-04 Number of triplets: 500 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.489 ( -1.366 0.608 0.923) 1.757 1.611 ( 1.685 -0.877 -0.306) 1.924 1.972 ( -3.373 -5.222 -5.586) 8.358 2.132 ( 6.058 -3.581 -0.417) 7.050 2.218 ( 2.509 3.525 0.863) 4.412 2.519 ( 0.238 4.045 -3.171) 5.145 2.653 ( 1.863 0.631 -0.531) 2.038 2.765 ( -5.528 -3.607 2.712) 7.136 3.024 ( 3.009 2.506 1.603) 4.232 3.094 ( 10.247 -2.654 1.022) 10.635 3.506 ( 4.319 0.105 -0.206) 4.325 3.567 ( 4.642 1.849 -1.256) 5.152 3.750 ( -4.091 2.712 0.208) 4.912 3.932 ( -6.999 -1.197 2.806) 7.635 4.198 ( 2.548 -0.809 1.117) 2.897 4.462 ( 1.429 0.478 0.651) 1.642 4.532 ( -2.936 -1.216 -2.670) 4.150 4.827 ( 1.976 -0.854 -0.587) 2.231 5.042 ( -5.914 2.137 0.589) 6.316 10.108 ( -0.128 0.178 0.537) 0.580 12.416 ( -2.048 -1.538 -1.699) 3.073 ======================= Grid point 163 (65/116) ======================= q-point: (-0.20 -0.50 0.10) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 1.64e-04 1.64e-04 1.64e-04 1.64e-04 5.98e-04 Number of triplets: 500 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.500 ( 0.402 2.199 0.861) 2.396 1.599 ( -0.360 -3.572 -1.686) 3.967 1.843 ( -2.945 -4.368 -3.838) 6.518 2.175 ( 5.761 -5.646 -2.206) 8.363 2.273 ( -2.157 3.828 2.403) 5.008 2.529 ( -0.687 -6.610 3.820) 7.665 2.639 ( -2.406 1.726 -4.194) 5.134 2.662 ( -2.037 2.508 -1.179) 3.439 3.167 ( 5.856 5.173 4.177) 8.860 3.224 ( 5.707 -1.653 -0.974) 6.021 3.538 ( -7.027 -11.006 0.944) 13.092 3.571 ( -0.016 -6.144 1.381) 6.297 3.723 ( 9.755 4.156 -4.777) 11.630 3.930 ( -2.532 11.628 5.370) 13.056 4.201 ( -0.614 -1.542 -1.482) 2.224 4.460 ( 0.325 -2.491 -1.721) 3.045 4.486 ( -1.585 -0.300 0.748) 1.778 4.848 ( 2.320 -3.191 -1.273) 4.146 4.989 ( -4.271 6.407 1.681) 7.882 10.110 ( -0.128 0.111 0.392) 0.427 12.362 ( -1.649 -0.831 -1.583) 2.432 ======================= Grid point 164 (66/116) ======================= q-point: (-0.10 0.50 0.10) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 1.64e-04 1.64e-04 1.64e-04 1.64e-04 5.98e-04 Number of triplets: 255 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.524 ( -2.351 -4.071 0.000) 4.701 1.544 ( 1.305 2.261 -0.000) 2.611 1.758 ( -1.564 -2.709 -0.000) 3.128 2.124 ( -4.207 -7.287 -0.000) 8.414 2.324 ( 2.871 4.973 0.000) 5.742 2.401 ( -3.803 -6.587 -0.000) 7.606 2.618 ( -0.857 -1.485 -0.000) 1.714 2.725 ( 3.678 6.371 -0.000) 7.357 3.192 ( -9.589 -16.609 -0.000) 19.178 3.253 ( -0.210 -0.363 0.000) 0.419 3.354 ( 4.563 7.904 -0.000) 9.127 3.518 ( -2.870 -4.971 0.000) 5.740 3.921 ( 3.992 6.914 -0.000) 7.983 4.056 ( 3.900 6.754 0.000) 7.799 4.161 ( -0.761 -1.318 0.000) 1.522 4.427 ( -1.592 -2.757 0.000) 3.184 4.457 ( 0.017 0.029 -0.000) 0.034 4.819 ( -1.394 -2.414 -0.000) 2.787 5.045 ( 2.623 4.543 0.000) 5.246 10.109 ( -0.049 -0.085 -0.000) 0.098 12.333 ( -0.377 -0.653 -0.000) 0.754 ======================= Grid point 172 (67/116) ======================= q-point: (-0.40 -0.40 0.10) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 1.64e-04 1.64e-04 1.64e-04 1.64e-04 5.98e-04 Number of triplets: 275 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.547 ( 0.000 -1.107 0.299) 1.147 1.573 ( 0.000 0.948 0.762) 1.216 1.962 ( -0.000 -4.718 -1.932) 5.098 2.037 ( -0.000 -6.816 -10.485) 12.505 2.131 ( 0.000 8.227 2.830) 8.701 2.468 ( 0.000 -2.587 0.055) 2.588 2.572 ( -0.000 1.837 -1.931) 2.665 2.842 ( 0.000 -2.361 4.859) 5.402 2.936 ( 0.000 4.528 0.609) 4.569 3.024 ( -0.000 -0.768 -0.756) 1.078 3.388 ( -0.000 -2.009 -3.131) 3.720 3.513 ( 0.000 0.208 2.897) 2.905 3.865 ( 0.000 0.864 1.122) 1.416 4.023 ( -0.000 0.223 -0.225) 0.317 4.143 ( 0.000 1.412 4.850) 5.052 4.411 ( 0.000 0.145 0.850) 0.862 4.612 ( -0.000 -2.272 -3.768) 4.400 4.799 ( -0.000 -0.322 -0.892) 0.948 5.163 ( 0.000 2.752 0.477) 2.793 10.113 ( 0.000 0.320 0.778) 0.842 12.458 ( -0.000 -1.733 -2.776) 3.273 ======================= Grid point 173 (68/116) ======================= q-point: (-0.30 -0.40 0.10) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 1.64e-04 1.64e-04 1.64e-04 1.64e-04 5.98e-04 Number of triplets: 500 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.516 ( -0.162 -2.406 -0.589) 2.482 1.595 ( -1.112 2.424 1.118) 2.892 1.897 ( 0.165 -8.304 -10.472) 13.366 1.931 ( 5.476 -9.503 -4.960) 12.037 2.269 ( 1.123 9.697 3.792) 10.472 2.461 ( 3.867 -5.261 -1.049) 6.613 2.626 ( 2.515 3.413 -0.769) 4.309 2.833 ( 1.685 -3.265 3.346) 4.969 2.941 ( -3.249 0.482 -2.613) 4.197 3.044 ( 1.379 3.419 1.427) 3.954 3.396 ( 5.631 -4.632 -0.055) 7.292 3.523 ( 1.467 -1.267 3.501) 4.001 3.805 ( -4.548 -4.252 0.141) 6.228 4.027 ( -0.079 0.718 0.691) 1.000 4.205 ( -0.897 5.677 4.943) 7.581 4.437 ( 1.666 0.205 0.863) 1.887 4.528 ( -1.619 -5.504 -5.331) 7.832 4.795 ( 0.473 -0.745 -1.280) 1.555 5.181 ( -3.777 6.060 1.931) 7.398 10.120 ( -0.250 0.669 1.137) 1.342 12.421 ( -1.113 -0.716 -4.357) 4.554 ======================= Grid point 174 (69/116) ======================= q-point: (-0.20 -0.40 0.10) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 1.64e-04 1.64e-04 1.64e-04 1.64e-04 5.98e-04 Number of triplets: 500 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.488 ( 1.625 -4.187 -4.674) 6.482 1.588 ( -2.251 1.312 2.264) 3.452 1.788 ( 0.251 -4.422 -9.180) 10.193 1.948 ( 8.584 -10.788 -2.774) 14.063 2.368 ( -1.429 5.872 4.732) 7.675 2.450 ( 2.821 -7.960 0.345) 8.452 2.665 ( -1.736 0.755 -2.046) 2.788 2.783 ( -5.639 5.360 -2.515) 8.176 3.004 ( 11.094 -6.531 0.373) 12.879 3.118 ( 5.377 0.786 1.293) 5.586 3.466 ( 5.453 -5.161 5.423) 9.262 3.574 ( -0.556 -1.775 4.004) 4.415 3.646 ( -3.554 -1.033 -4.218) 5.612 4.050 ( 0.961 1.707 1.791) 2.654 4.220 ( -3.193 0.912 1.328) 3.576 4.415 ( -0.221 -2.506 -3.512) 4.320 4.500 ( 0.987 0.596 0.504) 1.258 4.790 ( 0.892 -1.348 -1.675) 2.328 5.170 ( -5.954 7.510 2.714) 9.961 10.124 ( -0.605 0.747 1.293) 1.612 12.375 ( -1.513 -0.079 -4.445) 4.696 ======================= Grid point 183 (70/116) ======================= q-point: (-0.30 -0.30 0.10) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 1.64e-04 1.64e-04 1.64e-04 1.64e-04 5.98e-04 Number of triplets: 275 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.454 ( -0.000 -6.945 -4.091) 8.060 1.669 ( 0.000 5.795 0.088) 5.796 1.725 ( -0.000 -14.186 -0.524) 14.196 1.781 ( -0.000 -5.276 -13.360) 14.364 2.331 ( -0.000 -9.484 -1.503) 9.603 2.386 ( 0.000 10.635 4.807) 11.670 2.650 ( -0.000 5.915 0.029) 5.915 2.731 ( -0.000 -8.180 -2.276) 8.491 3.033 ( 0.000 -3.344 2.313) 4.066 3.069 ( -0.000 5.670 -2.624) 6.248 3.245 ( 0.000 -8.062 3.113) 8.642 3.520 ( 0.000 0.209 5.537) 5.541 3.817 ( -0.000 -2.612 -0.913) 2.767 4.014 ( 0.000 -0.994 0.138) 1.004 4.304 ( 0.000 2.760 6.178) 6.766 4.429 ( 0.000 0.674 1.202) 1.378 4.445 ( -0.000 -5.423 -6.974) 8.835 4.780 ( -0.000 -0.557 -1.529) 1.628 5.298 ( 0.000 7.622 2.702) 8.087 10.138 ( 0.000 1.203 1.591) 1.995 12.407 ( -0.000 0.274 -6.307) 6.313 ======================= Grid point 184 (71/116) ======================= q-point: (-0.20 -0.30 0.10) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 1.64e-04 1.64e-04 1.64e-04 1.64e-04 5.98e-04 Number of triplets: 500 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.346 ( 1.752 -10.743 -10.393) 15.050 1.624 ( 4.317 -11.874 1.039) 12.677 1.702 ( 1.726 -0.835 -6.762) 7.029 1.732 ( -1.084 2.151 -1.060) 2.632 2.268 ( 4.845 -11.165 -1.784) 12.300 2.481 ( -1.886 5.939 4.017) 7.414 2.683 ( 7.646 -13.253 -1.842) 15.411 2.713 ( -1.203 4.758 -1.511) 5.135 2.989 ( 4.503 -6.429 2.242) 8.163 2.999 ( -7.239 4.356 -1.738) 8.626 3.344 ( 7.558 -0.227 6.356) 9.878 3.571 ( 1.589 2.320 4.837) 5.595 3.725 ( -6.185 -2.361 -3.088) 7.305 4.016 ( 1.471 -1.725 0.382) 2.299 4.238 ( -1.965 -8.599 -1.887) 9.020 4.433 ( -1.065 4.572 0.399) 4.711 4.470 ( 2.644 0.584 0.482) 2.750 4.767 ( -0.021 -0.694 -1.505) 1.658 5.353 ( -3.865 7.759 3.278) 9.267 10.154 ( -0.580 1.510 1.834) 2.446 12.379 ( -0.920 0.910 -6.796) 6.918 ======================= Grid point 194 (72/116) ======================= q-point: (-0.20 -0.20 0.10) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 1.64e-04 1.64e-04 1.64e-04 1.64e-04 5.98e-04 Number of triplets: 275 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.147 ( -0.000 -14.078 -14.749) 20.389 1.388 ( 0.000 -18.411 0.406) 18.416 1.690 ( -0.000 2.159 -0.911) 2.343 1.814 ( -0.000 6.590 -0.988) 6.663 2.086 ( -0.000 -11.741 -3.245) 12.181 2.375 ( -0.000 -24.315 -5.308) 24.888 2.623 ( 0.000 8.021 6.230) 10.156 2.745 ( -0.000 -6.284 -1.223) 6.402 2.862 ( 0.000 0.185 4.347) 4.351 3.189 ( -0.000 8.087 -4.080) 9.058 3.258 ( 0.000 1.436 7.576) 7.711 3.606 ( 0.000 2.551 5.943) 6.468 3.744 ( -0.000 -2.989 -4.810) 5.663 3.985 ( 0.000 -2.168 0.730) 2.288 4.141 ( -0.000 -9.139 -4.744) 10.297 4.450 ( 0.000 0.566 0.602) 0.826 4.494 ( 0.000 3.138 2.505) 4.015 4.758 ( -0.000 -0.497 -1.097) 1.204 5.480 ( 0.000 7.241 3.592) 8.082 10.186 ( 0.000 2.065 1.930) 2.826 12.373 ( -0.000 1.652 -7.905) 8.076 ======================= Grid point 229 (73/116) ======================= q-point: ( 0.20 0.20 0.20) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 1.64e-04 1.64e-04 1.64e-04 1.64e-04 5.98e-04 Number of triplets: 116 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.368 ( 0.000 -0.000 16.053) 16.053 0.368 ( 0.000 -0.000 16.053) 16.053 1.054 ( 0.000 -0.000 41.125) 41.125 1.435 ( -0.000 0.000 -9.801) 9.801 1.435 ( -0.000 0.000 -9.801) 9.801 2.323 ( -0.000 0.000 -0.240) 0.240 2.520 ( 0.000 -0.000 4.116) 4.116 2.986 ( 0.000 -0.000 4.863) 4.863 2.986 ( 0.000 -0.000 4.863) 4.863 3.451 ( 0.000 -0.000 0.772) 0.772 3.557 ( -0.000 0.000 -3.798) 3.798 3.557 ( -0.000 0.000 -3.798) 3.798 3.796 ( 0.000 -0.000 1.739) 1.739 3.796 ( 0.000 -0.000 1.739) 1.739 4.213 ( -0.000 0.000 -17.025) 17.025 4.473 ( -0.000 0.000 -0.045) 0.045 4.473 ( -0.000 0.000 -0.045) 0.045 4.742 ( 0.000 -0.000 0.933) 0.933 4.742 ( 0.000 -0.000 0.933) 0.933 10.339 ( 0.000 -0.000 2.558) 2.558 13.124 ( -0.000 0.000 -0.209) 0.209 ======================= Grid point 230 (74/116) ======================= q-point: ( 0.30 0.20 0.20) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 1.64e-04 1.64e-04 1.64e-04 1.64e-04 5.98e-04 Number of triplets: 275 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.693 ( 16.243 9.378 11.299) 21.896 0.827 ( 22.102 12.761 8.451) 26.884 1.319 ( 11.054 6.382 31.784) 34.251 1.415 ( 4.156 2.400 -11.293) 12.271 1.613 ( 13.389 7.730 -6.136) 16.633 2.214 ( -8.151 -4.706 0.847) 9.450 2.453 ( -4.062 -2.345 8.517) 9.723 2.976 ( -0.362 -0.209 0.355) 0.549 3.056 ( 1.204 0.695 6.063) 6.220 3.381 ( -8.383 -4.840 -3.670) 10.353 3.429 ( -0.289 -0.167 -1.980) 2.008 3.590 ( -2.790 -1.611 0.897) 3.344 3.756 ( -0.062 -0.036 -2.968) 2.969 3.879 ( 3.360 1.940 0.310) 3.893 4.010 ( -3.532 -2.039 -2.553) 4.812 4.463 ( -0.558 -0.322 -0.053) 0.646 4.511 ( 2.467 1.425 1.022) 3.027 4.756 ( 0.524 0.302 0.989) 1.159 5.074 ( 15.149 8.746 -18.744) 25.638 10.291 ( -3.921 -2.264 2.288) 5.073 12.910 ( -12.860 -7.425 11.257) 18.634 ======================= Grid point 231 (75/116) ======================= q-point: ( 0.40 0.20 0.20) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 1.64e-04 1.64e-04 1.64e-04 1.64e-04 5.98e-04 Number of triplets: 282 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.137 ( 17.273 9.973 7.841) 21.431 1.234 ( 9.537 5.506 11.354) 15.817 1.532 ( 8.574 4.950 -9.952) 14.038 1.816 ( 14.967 8.641 16.016) 23.562 1.900 ( 12.633 7.294 0.481) 14.596 2.011 ( -7.180 -4.145 4.492) 9.430 2.464 ( 3.526 2.036 0.512) 4.104 2.965 ( 0.517 0.298 -1.978) 2.066 3.085 ( -0.828 -0.478 2.364) 2.550 3.153 ( -9.333 -5.389 0.276) 10.781 3.432 ( 0.786 0.454 -1.703) 1.930 3.491 ( -3.982 -2.299 -1.579) 4.862 3.706 ( -2.473 -1.428 -4.753) 5.544 3.944 ( 2.197 1.268 -0.750) 2.646 4.022 ( 2.883 1.664 1.427) 3.621 4.450 ( -0.395 -0.228 -0.191) 0.494 4.594 ( 3.245 1.874 2.447) 4.475 4.770 ( 0.292 0.169 1.110) 1.160 5.220 ( 4.021 2.322 -15.750) 16.420 10.203 ( -3.582 -2.068 0.720) 4.198 12.697 ( -9.032 -5.215 11.554) 15.565 ======================= Grid point 232 (76/116) ======================= q-point: ( 0.50 0.20 0.20) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 1.64e-04 1.64e-04 1.64e-04 1.64e-04 5.98e-04 Number of triplets: 275 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.429 ( 4.565 2.636 6.327) 8.235 1.558 ( 15.585 8.998 5.823) 18.915 1.719 ( 9.437 5.448 -7.250) 13.088 1.759 ( -7.166 -4.137 3.254) 8.892 1.978 ( -4.184 -2.416 14.591) 15.370 2.412 ( 19.692 11.369 2.882) 22.921 2.544 ( 2.182 1.260 -4.794) 5.416 2.891 ( -9.784 -5.649 -5.028) 12.366 3.016 ( 3.531 2.039 -2.883) 4.993 3.089 ( -2.260 -1.305 6.651) 7.145 3.412 ( -2.265 -1.308 -1.619) 3.076 3.449 ( 1.488 0.859 -1.679) 2.402 3.675 ( 3.529 2.037 -6.300) 7.503 3.981 ( 1.227 0.708 -0.815) 1.634 4.115 ( 3.967 2.290 3.226) 5.602 4.444 ( -0.036 -0.021 -0.638) 0.639 4.643 ( -0.648 -0.374 2.182) 2.307 4.776 ( -0.186 -0.108 1.322) 1.339 5.199 ( -0.930 -0.537 -8.789) 8.854 10.136 ( -1.989 -1.148 0.117) 2.300 12.551 ( -6.598 -3.809 8.020) 11.062 ======================= Grid point 233 (77/116) ======================= q-point: ( 0.60 0.20 0.20) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 1.64e-04 1.64e-04 1.64e-04 1.64e-04 5.98e-04 Number of triplets: 282 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.513 ( 1.365 0.788 2.919) 3.317 1.643 ( -3.254 -1.879 1.109) 3.917 1.868 ( 5.961 3.441 4.386) 8.162 1.885 ( -7.475 -4.316 12.268) 15.001 1.943 ( 13.263 7.657 -4.998) 16.109 2.548 ( 0.429 0.248 -3.116) 3.156 2.647 ( -9.078 -5.241 -2.911) 10.879 2.755 ( 7.089 4.093 3.430) 8.876 3.044 ( -2.941 -1.698 3.435) 4.831 3.065 ( 3.396 1.961 -8.028) 8.935 3.336 ( -3.495 -2.018 1.834) 4.433 3.515 ( 3.759 2.170 -1.256) 4.519 3.841 ( 10.597 6.118 -8.466) 14.880 4.001 ( 0.750 0.433 -0.164) 0.881 4.219 ( 2.866 1.655 3.243) 4.634 4.442 ( 0.170 0.098 -1.207) 1.223 4.571 ( -5.157 -2.978 1.870) 6.242 4.773 ( -0.483 -0.279 1.509) 1.608 5.146 ( -1.054 -0.609 -2.471) 2.754 10.111 ( -0.311 -0.180 0.460) 0.584 12.441 ( -4.700 -2.714 5.090) 7.441 ======================= Grid point 234 (78/116) ======================= q-point: (-0.30 0.20 0.20) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 1.64e-04 1.64e-04 1.64e-04 1.64e-04 5.98e-04 Number of triplets: 275 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.528 ( -2.542 -1.468 3.975) 4.942 1.596 ( -0.339 -0.196 -0.205) 0.442 1.750 ( -5.848 -3.376 7.406) 10.022 1.914 ( -3.333 -1.924 1.651) 4.188 2.213 ( 9.403 5.429 -3.468) 11.398 2.466 ( -4.778 -2.759 0.263) 5.523 2.569 ( 2.305 1.331 -1.318) 2.970 2.802 ( -2.410 -1.391 3.392) 4.387 2.997 ( -1.106 -0.638 1.335) 1.847 3.122 ( 2.813 1.624 -9.600) 10.135 3.286 ( -1.606 -0.927 3.756) 4.189 3.594 ( 2.750 1.588 -1.397) 3.469 3.948 ( -2.243 -1.295 -7.295) 7.741 4.015 ( 0.313 0.181 0.339) 0.495 4.276 ( 4.510 2.604 -4.170) 6.671 4.442 ( 0.249 0.144 -1.495) 1.522 4.472 ( -4.982 -2.876 7.361) 9.342 4.767 ( -0.485 -0.280 1.537) 1.636 5.164 ( 3.571 2.062 0.542) 4.159 10.121 ( 0.877 0.506 0.534) 1.144 12.369 ( -2.738 -1.581 3.732) 4.891 ======================= Grid point 235 (79/116) ======================= q-point: (-0.20 0.20 0.20) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 1.64e-04 1.64e-04 1.64e-04 1.64e-04 5.98e-04 Number of triplets: 282 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.379 ( -10.366 -5.985 7.973) 14.382 1.634 ( 1.580 0.912 4.448) 4.808 1.718 ( 2.060 1.189 -0.817) 2.515 1.726 ( -11.747 -6.782 -0.673) 13.581 2.267 ( -5.749 -3.319 6.800) 9.503 2.483 ( 6.876 3.970 -8.924) 11.945 2.648 ( 3.371 1.946 0.621) 3.941 2.701 ( -6.514 -3.761 2.041) 7.794 3.037 ( 4.015 2.318 2.889) 5.462 3.072 ( -6.138 -3.544 -3.893) 8.086 3.266 ( -0.695 -0.401 -1.018) 1.296 3.608 ( 0.164 0.095 -8.347) 8.349 3.801 ( -4.604 -2.658 1.012) 5.412 4.014 ( -0.556 -0.321 0.077) 0.646 4.328 ( -8.115 -4.685 5.644) 10.939 4.407 ( 5.205 3.005 -3.797) 7.109 4.444 ( 0.356 0.206 -1.237) 1.303 4.762 ( -0.395 -0.228 1.370) 1.444 5.311 ( 7.576 4.374 0.499) 8.762 10.151 ( 1.503 0.868 -0.405) 1.782 12.343 ( -0.724 -0.418 4.431) 4.509 ======================= Grid point 240 (80/116) ======================= q-point: ( 0.30 0.30 0.20) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 1.64e-04 1.64e-04 1.64e-04 1.64e-04 5.98e-04 Number of triplets: 280 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.656 ( 0.000 15.657 9.680) 18.408 0.896 ( 0.000 23.009 10.428) 25.262 1.433 ( 0.000 12.521 4.578) 13.332 1.491 ( 0.000 13.289 17.164) 21.707 1.499 ( -0.000 10.482 -10.170) 14.605 2.224 ( 0.000 -8.269 0.517) 8.285 2.501 ( 0.000 -3.731 8.754) 9.516 2.926 ( 0.000 -5.992 4.603) 7.556 3.113 ( 0.000 3.636 2.566) 4.450 3.293 ( -0.000 -11.496 -2.964) 11.872 3.529 ( -0.000 -4.254 -2.319) 4.845 3.543 ( 0.000 1.759 0.316) 1.787 3.768 ( -0.000 -3.254 -3.117) 4.506 3.822 ( 0.000 3.407 0.689) 3.476 4.007 ( -0.000 -0.938 -5.506) 5.586 4.471 ( -0.000 -0.422 -0.178) 0.458 4.513 ( 0.000 2.244 1.172) 2.532 4.754 ( 0.000 0.514 1.140) 1.251 5.032 ( -0.000 17.914 -15.585) 23.745 10.301 ( 0.000 -4.663 2.576) 5.327 12.949 ( 0.000 -12.838 8.362) 15.321 ======================= Grid point 241 (81/116) ======================= q-point: ( 0.40 0.30 0.20) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 1.64e-04 1.64e-04 1.64e-04 1.64e-04 5.98e-04 Number of triplets: 500 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.006 ( 13.851 14.154 7.162) 21.059 1.190 ( 6.654 10.914 7.242) 14.692 1.516 ( 0.092 13.721 -7.460) 15.618 1.755 ( 12.389 15.039 -1.495) 19.542 1.843 ( 7.618 17.751 19.455) 27.416 2.081 ( -5.194 -7.983 1.806) 9.694 2.477 ( -1.717 -0.449 4.967) 5.274 2.894 ( 1.769 -6.365 1.501) 6.775 3.111 ( -2.049 -4.586 -6.237) 8.009 3.170 ( -0.887 -5.828 6.949) 9.113 3.436 ( -1.310 -2.141 -2.816) 3.772 3.581 ( -2.761 0.340 2.412) 3.682 3.652 ( -2.379 -2.678 -8.172) 8.922 3.934 ( 3.736 3.459 1.081) 5.205 3.992 ( 0.699 1.592 -2.991) 3.460 4.463 ( -0.534 -0.107 -0.326) 0.634 4.561 ( 2.573 1.555 2.594) 3.971 4.770 ( 0.498 0.538 1.199) 1.405 5.154 ( 2.425 8.962 -15.122) 17.745 10.234 ( -2.541 -4.111 1.646) 5.106 12.802 ( -5.778 -9.352 9.541) 14.556 ======================= Grid point 242 (82/116) ======================= q-point: ( 0.50 0.30 0.20) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 1.64e-04 1.64e-04 1.64e-04 1.64e-04 5.98e-04 Number of triplets: 500 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.396 ( 5.452 4.795 3.114) 7.900 1.416 ( 13.584 11.254 4.719) 18.260 1.666 ( 3.533 11.986 -4.667) 13.339 1.862 ( -5.725 -3.827 2.917) 7.479 2.071 ( 1.626 1.315 13.832) 13.989 2.280 ( 11.705 19.612 5.939) 23.599 2.508 ( 2.556 3.842 -2.188) 5.107 2.860 ( 0.650 -8.137 -4.060) 9.117 2.981 ( 0.760 -2.575 -6.269) 6.820 3.156 ( -2.597 -1.167 8.469) 8.935 3.409 ( 2.110 -3.536 -0.752) 4.186 3.478 ( -7.069 3.045 -2.932) 8.237 3.600 ( 1.698 -3.445 -6.102) 7.210 3.997 ( 0.077 4.437 -0.725) 4.496 4.066 ( 4.692 1.738 1.019) 5.107 4.448 ( -0.716 -0.081 -0.519) 0.888 4.624 ( 1.877 -1.228 2.649) 3.472 4.790 ( 0.253 0.950 1.493) 1.788 5.176 ( -0.360 2.071 -10.020) 10.238 10.160 ( -2.216 -2.353 0.672) 3.302 12.647 ( -6.105 -6.283 7.536) 11.556 ======================= Grid point 243 (83/116) ======================= q-point: ( 0.60 0.30 0.20) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 1.64e-04 1.64e-04 1.64e-04 1.64e-04 5.98e-04 Number of triplets: 500 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.509 ( 1.848 2.745 0.667) 3.376 1.629 ( 1.738 -3.932 0.182) 4.303 1.843 ( 6.349 8.460 7.600) 13.024 1.879 ( 3.582 12.371 -4.923) 13.788 2.051 ( -7.251 -1.777 14.209) 16.050 2.512 ( 2.116 -0.414 -3.571) 4.171 2.654 ( -0.740 0.288 2.748) 2.860 2.749 ( 4.691 5.541 -5.934) 9.377 3.028 ( 0.483 2.809 -4.479) 5.309 3.098 ( -4.123 -3.045 5.757) 7.708 3.404 ( -1.741 1.645 -0.207) 2.404 3.446 ( 2.892 0.197 -2.489) 3.821 3.638 ( 9.518 -0.818 -6.434) 11.518 4.041 ( -0.638 4.839 -0.194) 4.884 4.176 ( 4.512 1.432 2.147) 5.198 4.436 ( -0.080 -0.180 -0.855) 0.878 4.600 ( -2.011 -4.264 1.272) 4.884 4.801 ( -0.983 1.171 1.205) 1.947 5.134 ( -0.832 -1.690 -3.607) 4.070 10.118 ( -0.830 -0.791 0.441) 1.229 12.515 ( -5.138 -4.283 5.029) 8.368 ======================= Grid point 244 (84/116) ======================= q-point: ( 0.70 0.30 0.20) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 1.64e-04 1.64e-04 1.64e-04 1.64e-04 5.98e-04 Number of triplets: 500 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.532 ( 0.541 -0.910 0.178) 1.074 1.605 ( -0.571 -0.474 -0.457) 0.871 1.885 ( -8.038 -4.151 12.179) 15.171 2.007 ( -2.714 6.963 1.373) 7.598 2.119 ( 7.173 9.206 -2.043) 11.848 2.486 ( -0.252 -4.720 -0.091) 4.727 2.576 ( -1.509 1.990 -0.139) 2.501 2.909 ( -0.985 5.842 1.648) 6.149 2.967 ( -3.926 -3.538 -1.197) 5.419 3.051 ( 1.583 1.431 -5.864) 6.240 3.390 ( -3.471 4.709 2.056) 6.201 3.520 ( 4.967 -0.938 0.019) 5.055 3.828 ( 10.907 0.886 -7.581) 13.312 4.050 ( -2.273 0.628 0.040) 2.358 4.225 ( 0.365 -0.742 -1.898) 2.071 4.442 ( 0.389 1.075 -0.901) 1.455 4.522 ( -1.950 -3.543 4.455) 6.016 4.794 ( -1.407 0.927 1.000) 1.960 5.110 ( 2.170 -2.240 -0.152) 3.123 10.114 ( 0.411 0.082 0.289) 0.509 12.418 ( -3.466 -2.708 3.730) 5.767 ======================= Grid point 245 (85/116) ======================= q-point: (-0.20 0.30 0.20) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 1.64e-04 1.64e-04 1.64e-04 1.64e-04 5.98e-04 Number of triplets: 500 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.498 ( -4.607 -2.760 2.741) 6.030 1.610 ( 2.451 0.652 -0.865) 2.679 1.754 ( -5.725 -2.583 10.213) 11.989 1.911 ( -11.915 0.417 0.629) 11.939 2.304 ( 6.016 5.136 -1.928) 8.142 2.449 ( -3.417 0.527 0.722) 3.532 2.620 ( 2.082 3.638 0.293) 4.201 2.853 ( -7.791 3.243 -0.518) 8.455 2.908 ( 3.559 -5.876 2.916) 7.463 3.086 ( 0.678 1.198 -5.634) 5.800 3.388 ( -4.676 6.204 1.266) 7.871 3.570 ( 1.427 -0.424 -3.633) 3.926 3.816 ( -4.011 -7.265 -2.630) 8.706 4.034 ( -0.026 0.980 -0.271) 1.017 4.267 ( 6.424 0.496 -5.299) 8.342 4.434 ( -3.128 -2.306 3.380) 5.151 4.471 ( -2.214 0.100 2.158) 3.094 4.779 ( -1.166 0.064 1.290) 1.740 5.194 ( 8.006 0.358 -0.189) 8.016 10.131 ( 1.146 0.317 -0.536) 1.304 12.369 ( -1.304 -1.394 4.235) 4.645 ======================= Grid point 251 (86/116) ======================= q-point: ( 0.40 0.40 0.20) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 1.64e-04 1.64e-04 1.64e-04 1.64e-04 5.98e-04 Number of triplets: 282 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.065 ( 0.000 17.565 5.678) 18.460 1.267 ( 0.000 8.553 4.914) 9.864 1.686 ( -0.000 14.417 -10.028) 17.562 1.753 ( 0.000 16.213 5.558) 17.139 2.034 ( 0.000 -9.514 0.843) 9.551 2.095 ( 0.000 26.292 16.055) 30.806 2.511 ( 0.000 0.146 2.495) 2.499 2.815 ( 0.000 -8.327 5.277) 9.858 3.011 ( -0.000 -10.823 -4.933) 11.894 3.158 ( 0.000 -2.634 3.594) 4.455 3.397 ( -0.000 -6.519 -1.593) 6.711 3.522 ( -0.000 -0.790 -4.804) 4.869 3.759 ( -0.000 1.991 -1.879) 2.738 3.901 ( 0.000 3.518 0.037) 3.519 4.013 ( -0.000 4.464 -2.665) 5.199 4.454 ( -0.000 -0.943 -0.391) 1.021 4.564 ( 0.000 0.656 3.417) 3.479 4.778 ( 0.000 0.834 1.135) 1.409 5.178 ( -0.000 8.111 -13.393) 15.657 10.216 ( 0.000 -4.584 1.318) 4.769 12.783 ( 0.000 -9.784 7.720) 12.463 ======================= Grid point 252 (87/116) ======================= q-point: ( 0.50 0.40 0.20) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 1.64e-04 1.64e-04 1.64e-04 1.64e-04 5.98e-04 Number of triplets: 500 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.356 ( 9.059 14.897 3.951) 17.877 1.382 ( 3.107 5.653 2.447) 6.900 1.770 ( -1.800 11.627 -5.582) 13.022 1.891 ( -1.254 -2.751 1.538) 3.392 2.058 ( 7.109 6.673 9.744) 13.785 2.423 ( -0.077 15.098 6.980) 16.634 2.538 ( 2.016 12.963 -0.089) 13.119 2.754 ( 0.773 -7.684 0.897) 7.775 2.883 ( 0.282 -8.184 -4.715) 9.449 3.169 ( 2.502 -3.468 6.400) 7.697 3.325 ( 0.398 -6.237 -1.068) 6.340 3.509 ( 1.386 -1.680 -5.418) 5.840 3.659 ( -8.942 2.432 -3.799) 10.016 3.997 ( 4.993 1.943 0.117) 5.359 4.058 ( -0.714 6.570 -1.020) 6.687 4.448 ( 0.226 -0.890 -0.624) 1.111 4.593 ( 1.355 -1.207 4.125) 4.507 4.795 ( 0.581 0.773 1.192) 1.535 5.184 ( -1.289 3.371 -9.868) 10.507 10.165 ( -1.204 -3.150 0.657) 3.436 12.684 ( -3.223 -7.816 5.666) 10.178 ======================= Grid point 253 (88/116) ======================= q-point: ( 0.60 0.40 0.20) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 1.64e-04 1.64e-04 1.64e-04 1.64e-04 5.98e-04 Number of triplets: 504 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.501 ( 3.690 4.197 0.777) 5.642 1.577 ( 0.424 0.444 -0.566) 0.835 1.833 ( 6.902 6.174 5.651) 10.848 1.962 ( 0.925 12.671 -3.675) 13.225 2.175 ( -2.688 -1.965 10.738) 11.243 2.486 ( 0.279 2.848 -0.936) 3.011 2.645 ( 0.778 -5.163 -7.824) 9.406 2.761 ( -1.310 7.007 5.695) 9.124 2.972 ( 10.757 10.964 -4.083) 15.893 3.161 ( -3.480 -4.032 6.757) 8.603 3.324 ( 7.064 -4.777 1.595) 8.675 3.502 ( 0.452 1.658 -9.134) 9.294 3.512 ( -6.100 0.642 -1.757) 6.381 4.093 ( 1.353 1.447 1.482) 2.474 4.124 ( 2.916 5.731 -0.417) 6.444 4.435 ( -0.329 -0.579 -0.637) 0.922 4.588 ( -0.861 -3.671 2.245) 4.388 4.820 ( 0.574 0.613 1.222) 1.482 5.131 ( -2.401 -1.071 -4.873) 5.537 10.124 ( -0.834 -1.358 0.335) 1.629 12.565 ( -4.049 -5.651 3.465) 7.768 ======================= Grid point 254 (89/116) ======================= q-point: ( 0.70 0.40 0.20) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 1.64e-04 1.64e-04 1.64e-04 1.64e-04 5.98e-04 Number of triplets: 500 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.520 ( -1.349 -2.513 -0.749) 2.949 1.594 ( 2.141 2.031 0.095) 2.953 2.007 ( -3.905 -1.876 8.781) 9.792 2.094 ( 4.049 10.224 -3.758) 11.621 2.150 ( -0.405 6.711 3.116) 7.411 2.429 ( -0.965 -5.582 0.923) 5.740 2.629 ( -0.894 2.500 -0.692) 2.744 2.838 ( 3.970 0.240 -3.749) 5.466 3.049 ( -3.107 -3.896 1.716) 5.270 3.183 ( -6.055 13.036 -1.166) 14.420 3.418 ( 5.521 -2.193 4.826) 7.654 3.472 ( 0.225 4.554 -0.802) 4.629 3.587 ( 11.802 2.471 -8.485) 14.744 4.077 ( -2.589 -3.960 0.423) 4.750 4.224 ( 1.234 2.614 -0.004) 2.890 4.436 ( 0.981 1.118 -0.193) 1.499 4.525 ( -1.652 -3.280 1.502) 3.968 4.831 ( -0.677 1.190 0.376) 1.420 5.057 ( -0.868 -4.349 -0.761) 4.500 10.110 ( -0.010 -0.264 0.155) 0.306 12.459 ( -3.364 -3.789 2.228) 5.535 ======================= Grid point 255 (90/116) ======================= q-point: (-0.20 0.40 0.20) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 1.64e-04 1.64e-04 1.64e-04 1.64e-04 5.98e-04 Number of triplets: 504 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.498 ( 1.101 -1.035 -0.458) 1.579 1.613 ( -1.542 0.581 -0.722) 1.799 1.884 ( -6.813 -4.117 8.987) 12.006 2.124 ( -8.506 2.651 0.629) 8.932 2.243 ( 4.355 5.073 -3.326) 7.467 2.474 ( 4.088 2.247 4.349) 6.377 2.645 ( -0.137 2.758 0.953) 2.921 2.787 ( -1.601 -9.175 -0.557) 9.330 3.055 ( 2.975 3.951 -3.891) 6.293 3.115 ( -10.281 9.193 -2.773) 14.068 3.503 ( -1.228 3.939 0.194) 4.131 3.533 ( 2.920 3.165 4.419) 6.171 3.782 ( 1.814 -2.595 -5.365) 6.230 3.961 ( 3.796 -5.387 -1.707) 6.807 4.215 ( -1.542 0.334 -1.617) 2.259 4.469 ( -0.888 0.962 -0.078) 1.312 4.493 ( -0.070 -1.954 3.492) 4.002 4.820 ( -2.371 1.036 0.643) 2.666 5.049 ( 5.825 -3.279 -0.411) 6.697 10.115 ( 0.574 0.004 -0.397) 0.698 12.390 ( -1.676 -2.332 2.546) 3.838 ======================= Grid point 262 (91/116) ======================= q-point: ( 0.50 0.50 0.20) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 1.64e-04 1.64e-04 1.64e-04 1.64e-04 5.98e-04 Number of triplets: 280 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.418 ( 0.000 4.707 1.994) 5.112 1.455 ( 0.000 16.442 4.315) 16.999 1.818 ( -0.000 -9.225 -0.745) 9.255 1.905 ( -0.000 13.378 -9.953) 16.675 2.117 ( 0.000 6.953 15.639) 17.115 2.514 ( -0.000 4.514 -6.651) 8.039 2.674 ( 0.000 -9.249 6.142) 11.103 2.710 ( -0.000 13.088 -6.649) 14.680 2.821 ( 0.000 4.178 5.432) 6.853 3.116 ( 0.000 -2.717 6.498) 7.043 3.247 ( -0.000 -6.789 -1.321) 6.916 3.482 ( -0.000 -0.848 -1.930) 2.108 3.746 ( -0.000 0.573 -5.785) 5.813 3.963 ( -0.000 2.549 -0.131) 2.552 4.137 ( -0.000 6.962 -0.793) 7.007 4.431 ( -0.000 -0.977 -0.133) 0.986 4.586 ( 0.000 -1.485 4.908) 5.127 4.799 ( 0.000 0.474 0.465) 0.664 5.192 ( -0.000 1.754 -7.936) 8.127 10.146 ( 0.000 -2.619 0.373) 2.645 12.649 ( 0.000 -7.500 3.282) 8.186 ======================= Grid point 263 (92/116) ======================= q-point: ( 0.60 0.50 0.20) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 1.64e-04 1.64e-04 1.64e-04 1.64e-04 5.98e-04 Number of triplets: 500 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.486 ( 2.013 3.197 1.394) 4.027 1.620 ( -2.514 3.237 0.427) 4.121 1.776 ( 6.695 4.590 3.274) 8.753 2.034 ( 3.235 10.830 -7.800) 13.733 2.199 ( -0.304 -3.482 7.134) 7.944 2.537 ( 0.248 6.043 -2.508) 6.547 2.572 ( -2.235 -7.284 -0.622) 7.645 2.753 ( 3.432 -0.664 -1.056) 3.652 2.976 ( 4.099 8.414 -1.528) 9.483 3.177 ( 0.060 -6.623 -1.403) 6.771 3.207 ( 2.813 7.524 12.587) 14.932 3.462 ( 0.298 -0.468 -2.550) 2.609 3.663 ( -7.106 2.787 -5.486) 9.400 4.037 ( 4.420 1.461 0.549) 4.687 4.183 ( -0.889 4.133 -0.037) 4.228 4.426 ( 0.333 -0.567 -0.154) 0.675 4.582 ( -0.845 -1.886 2.984) 3.630 4.811 ( 0.871 0.077 0.359) 0.945 5.151 ( -2.439 -0.766 -4.689) 5.341 10.122 ( -0.389 -1.304 0.235) 1.381 12.567 ( -1.974 -6.031 1.061) 6.434 ======================= Grid point 264 (93/116) ======================= q-point: ( 0.70 0.50 0.20) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 1.64e-04 1.64e-04 1.64e-04 1.64e-04 5.98e-04 Number of triplets: 500 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.514 ( -1.164 -2.556 0.256) 2.821 1.592 ( 0.887 2.601 0.304) 2.764 2.030 ( 5.872 5.433 4.635) 9.246 2.088 ( -0.178 -1.498 -2.238) 2.699 2.196 ( 3.062 4.623 -4.634) 7.226 2.437 ( -4.386 -2.991 0.003) 5.309 2.630 ( 2.937 2.737 -1.463) 4.273 2.804 ( 0.438 1.802 1.632) 2.471 3.048 ( -1.242 -5.742 2.421) 6.354 3.185 ( 11.162 -2.420 -1.869) 11.573 3.413 ( 3.534 12.257 6.615) 14.370 3.487 ( 2.596 1.748 -3.095) 4.402 3.551 ( -7.436 6.893 -3.530) 10.736 4.073 ( -1.676 -4.669 1.189) 5.101 4.217 ( 2.149 1.315 0.884) 2.670 4.436 ( 0.616 1.483 -0.163) 1.614 4.536 ( -2.322 -1.616 -0.228) 2.838 4.831 ( 1.288 0.047 0.260) 1.315 5.061 ( -4.024 -2.789 -1.448) 5.106 10.110 ( -0.191 -0.272 0.201) 0.388 12.473 ( -2.433 -4.295 -0.196) 4.940 ======================= Grid point 265 (94/116) ======================= q-point: ( 0.80 0.50 0.20) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 1.64e-04 1.64e-04 1.64e-04 1.64e-04 5.98e-04 Number of triplets: 255 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.480 ( -0.183 -0.316 -0.000) 0.365 1.631 ( 0.279 0.484 -0.000) 0.559 1.945 ( -3.447 -5.971 -0.000) 6.894 2.220 ( 2.015 3.489 -0.000) 4.029 2.233 ( -0.555 -0.961 -0.000) 1.110 2.442 ( 3.809 6.598 -0.000) 7.619 2.664 ( -0.117 -0.202 -0.000) 0.234 2.753 ( -4.017 -6.958 -0.000) 8.035 3.042 ( 2.640 4.572 -0.000) 5.280 3.280 ( -0.752 -1.303 -0.000) 1.505 3.549 ( 1.373 2.378 -0.000) 2.746 3.575 ( 4.447 7.702 0.000) 8.893 3.648 ( 6.195 10.730 -0.000) 12.390 3.898 ( -6.829 -11.828 -0.000) 13.658 4.238 ( -0.725 -1.256 -0.000) 1.450 4.476 ( 1.062 1.839 -0.000) 2.124 4.490 ( -0.774 -1.340 -0.000) 1.547 4.871 ( 1.558 2.698 -0.000) 3.116 4.952 ( -2.641 -4.574 -0.000) 5.282 10.109 ( 0.035 0.060 -0.000) 0.069 12.398 ( -1.627 -2.818 -0.000) 3.254 ======================= Grid point 274 (95/116) ======================= q-point: ( 0.60 0.60 0.20) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 1.64e-04 1.64e-04 1.64e-04 1.64e-04 5.98e-04 Number of triplets: 282 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.509 ( 0.000 2.855 1.420) 3.189 1.650 ( -0.000 -5.947 -0.268) 5.953 1.806 ( 0.000 14.008 4.141) 14.607 2.043 ( -0.000 6.059 -8.129) 10.138 2.161 ( -0.000 -7.581 -3.300) 8.268 2.536 ( -0.000 1.798 -4.868) 5.189 2.550 ( 0.000 -6.424 5.015) 8.150 2.773 ( 0.000 8.289 4.601) 9.480 2.938 ( -0.000 -2.286 -2.420) 3.329 3.103 ( -0.000 -5.897 -1.172) 6.013 3.350 ( 0.000 9.515 6.996) 11.810 3.450 ( -0.000 1.153 -0.756) 1.379 3.761 ( -0.000 5.406 -1.583) 5.633 4.003 ( -0.000 1.467 -0.293) 1.496 4.212 ( 0.000 -0.969 1.791) 2.037 4.417 ( 0.000 -0.417 0.689) 0.805 4.596 ( 0.000 0.436 0.501) 0.664 4.801 ( -0.000 -0.157 -0.634) 0.653 5.152 ( -0.000 -0.810 -2.885) 2.997 10.116 ( 0.000 -0.605 0.258) 0.658 12.524 ( -0.000 -5.296 -1.260) 5.443 ======================= Grid point 275 (96/116) ======================= q-point: ( 0.70 0.60 0.20) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 1.64e-04 1.64e-04 1.64e-04 1.64e-04 5.98e-04 Number of triplets: 500 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.527 ( -1.419 0.344 0.796) 1.663 1.597 ( 0.136 -1.173 0.714) 1.380 1.999 ( 5.699 6.100 1.181) 8.431 2.026 ( -0.632 -7.840 -9.552) 12.374 2.123 ( 4.685 2.982 -2.536) 6.105 2.486 ( -1.957 -0.816 -0.122) 2.124 2.580 ( 3.230 0.749 -1.211) 3.530 2.878 ( -1.857 5.429 7.502) 9.445 2.950 ( 6.782 -3.171 -1.274) 7.594 3.034 ( -0.734 -4.610 -0.781) 4.733 3.415 ( 3.904 0.136 -1.925) 4.355 3.506 ( -0.418 5.034 2.327) 5.561 3.770 ( -5.688 8.998 2.159) 10.862 4.047 ( 1.410 -1.634 0.724) 2.276 4.191 ( 0.133 -2.431 3.376) 4.163 4.432 ( 1.234 0.540 0.793) 1.563 4.569 ( -2.498 -0.526 -3.326) 4.193 4.804 ( 1.010 -0.521 -0.772) 1.374 5.113 ( -3.195 0.445 -0.742) 3.310 10.113 ( -0.161 0.149 0.351) 0.414 12.456 ( -1.122 -3.953 -2.629) 4.878 ======================= Grid point 287 (97/116) ======================= q-point: (-0.30 -0.30 0.20) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 1.64e-04 1.64e-04 1.64e-04 1.64e-04 5.98e-04 Number of triplets: 280 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.548 ( -0.000 -2.015 -0.311) 2.039 1.586 ( 0.000 1.310 1.308) 1.851 1.886 ( -0.000 -9.691 -14.286) 17.263 1.937 ( -0.000 -5.177 -2.175) 5.615 2.170 ( 0.000 11.335 3.764) 11.944 2.468 ( 0.000 -4.665 -0.044) 4.665 2.560 ( -0.000 2.829 0.004) 2.829 2.844 ( -0.000 -4.051 -3.278) 5.211 3.004 ( 0.000 5.823 9.696) 11.310 3.012 ( -0.000 -1.259 -1.271) 1.789 3.340 ( -0.000 -2.198 -4.910) 5.379 3.557 ( 0.000 1.271 4.223) 4.410 3.889 ( 0.000 -0.286 3.256) 3.268 4.019 ( -0.000 0.361 -0.353) 0.505 4.211 ( 0.000 2.935 6.326) 6.974 4.425 ( 0.000 0.255 1.421) 1.444 4.553 ( -0.000 -4.051 -6.348) 7.531 4.785 ( -0.000 -0.536 -1.478) 1.572 5.167 ( 0.000 4.268 0.086) 4.269 10.121 ( 0.000 0.739 0.473) 0.877 12.416 ( -0.000 -2.964 -4.169) 5.115 ======================= Grid point 344 (98/116) ======================= q-point: ( 0.30 0.30 0.30) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 1.64e-04 1.64e-04 1.64e-04 1.64e-04 5.98e-04 Number of triplets: 110 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.553 ( 0.000 -0.000 15.935) 15.935 0.553 ( 0.000 -0.000 15.935) 15.935 1.305 ( -0.000 0.000 -12.556) 12.556 1.305 ( -0.000 0.000 -12.556) 12.556 1.473 ( 0.000 -0.000 30.254) 30.254 2.320 ( -0.000 0.000 -0.244) 0.244 2.602 ( 0.000 -0.000 10.774) 10.774 3.045 ( 0.000 -0.000 5.076) 5.076 3.045 ( 0.000 -0.000 5.076) 5.076 3.460 ( 0.000 -0.000 0.706) 0.706 3.512 ( -0.000 0.000 -3.834) 3.834 3.512 ( -0.000 0.000 -3.834) 3.834 3.814 ( 0.000 -0.000 1.309) 1.309 3.814 ( 0.000 -0.000 1.309) 1.309 3.979 ( -0.000 0.000 -22.996) 22.996 4.473 ( -0.000 0.000 -0.048) 0.048 4.473 ( -0.000 0.000 -0.048) 0.048 4.754 ( 0.000 -0.000 0.941) 0.941 4.754 ( 0.000 -0.000 0.941) 0.941 10.371 ( 0.000 -0.000 2.849) 2.849 13.120 ( -0.000 0.000 -0.359) 0.359 ======================= Grid point 345 (99/116) ======================= q-point: ( 0.40 0.30 0.30) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 1.64e-04 1.64e-04 1.64e-04 1.64e-04 5.98e-04 Number of triplets: 280 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.832 ( 13.715 7.918 12.273) 20.036 0.916 ( 20.127 11.620 7.512) 24.425 1.280 ( 4.905 2.832 -11.741) 13.035 1.496 ( 14.333 8.275 -6.793) 17.890 1.677 ( 9.512 5.492 21.451) 24.099 2.223 ( -7.290 -4.209 0.612) 8.441 2.570 ( -5.421 -3.130 12.403) 13.893 2.995 ( -2.856 -1.649 2.620) 4.212 3.107 ( 0.464 0.268 2.201) 2.265 3.356 ( -7.338 -4.237 -0.235) 8.477 3.405 ( -0.617 -0.356 -1.938) 2.065 3.601 ( -2.713 -1.566 0.751) 3.221 3.689 ( -1.461 -0.844 -9.662) 9.808 3.877 ( 2.789 1.610 -0.483) 3.256 3.945 ( 2.524 1.457 -6.515) 7.137 4.463 ( -0.575 -0.332 0.053) 0.666 4.522 ( 3.329 1.922 0.742) 3.915 4.766 ( 0.555 0.321 0.800) 1.025 4.921 ( 10.253 5.920 -8.465) 14.554 10.321 ( -4.402 -2.542 2.655) 5.735 12.996 ( -8.818 -5.091 4.509) 11.135 ======================= Grid point 346 (100/116) ======================= q-point: ( 0.50 0.30 0.30) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 1.64e-04 1.64e-04 1.64e-04 1.64e-04 5.98e-04 Number of triplets: 275 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.222 ( 15.314 8.841 5.551) 18.534 1.303 ( 9.687 5.593 2.168) 11.393 1.434 ( 10.326 5.962 -5.558) 13.155 1.893 ( 16.769 9.681 -1.528) 19.423 1.982 ( 0.279 0.161 8.306) 8.312 2.101 ( 6.274 3.622 12.259) 14.240 2.485 ( -3.240 -1.871 3.698) 5.261 2.938 ( -1.051 -0.607 -2.265) 2.570 3.038 ( -6.173 -3.564 -6.401) 9.580 3.223 ( -4.225 -2.439 7.635) 9.060 3.423 ( 1.042 0.601 -0.151) 1.212 3.457 ( -4.502 -2.599 -5.321) 7.439 3.648 ( -1.766 -1.020 -3.655) 4.185 3.933 ( 2.108 1.217 -1.189) 2.708 4.022 ( 4.500 2.598 -1.109) 5.313 4.449 ( -0.566 -0.327 -0.088) 0.659 4.619 ( 3.513 2.028 1.679) 4.390 4.782 ( 0.417 0.241 0.847) 0.974 5.073 ( 5.359 3.094 -9.144) 11.041 10.218 ( -4.330 -2.500 1.639) 5.261 12.800 ( -8.953 -5.169 6.333) 12.123 ======================= Grid point 347 (101/116) ======================= q-point: ( 0.60 0.30 0.30) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 1.64e-04 1.64e-04 1.64e-04 1.64e-04 5.98e-04 Number of triplets: 280 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.456 ( 4.090 2.362 -0.401) 4.740 1.578 ( 14.108 8.145 -4.123) 16.805 1.698 ( 11.087 6.401 5.326) 13.865 1.789 ( -7.703 -4.447 1.912) 9.098 2.184 ( -5.555 -3.207 19.259) 20.299 2.394 ( 14.375 8.299 -6.682) 17.893 2.536 ( 6.802 3.927 4.121) 8.870 2.823 ( -8.735 -5.043 -6.368) 11.929 2.962 ( 3.412 1.970 -5.901) 7.095 3.163 ( -3.772 -2.178 5.790) 7.245 3.357 ( 0.879 0.507 -8.304) 8.366 3.449 ( -1.082 -0.625 0.905) 1.543 3.633 ( 2.637 1.523 0.146) 3.049 3.971 ( 1.518 0.877 -0.738) 1.902 4.137 ( 5.051 2.916 0.623) 5.866 4.437 ( -0.339 -0.196 -0.569) 0.691 4.655 ( -1.175 -0.678 -0.257) 1.381 4.790 ( -0.023 -0.013 1.060) 1.060 5.126 ( 1.495 0.863 -3.360) 3.777 10.143 ( -2.245 -1.296 0.768) 2.704 12.626 ( -7.323 -4.228 4.893) 9.769 ======================= Grid point 348 (102/116) ======================= q-point: ( 0.70 0.30 0.30) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 1.64e-04 1.64e-04 1.64e-04 1.64e-04 5.98e-04 Number of triplets: 275 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.522 ( 2.010 1.161 -0.661) 2.413 1.648 ( -4.356 -2.515 0.068) 5.031 1.858 ( 10.303 5.948 -4.682) 12.785 1.958 ( 8.246 4.761 6.322) 11.430 2.049 ( -9.363 -5.406 14.126) 17.789 2.520 ( 1.761 1.017 -1.340) 2.435 2.604 ( -7.292 -4.210 -4.288) 9.450 2.791 ( 8.729 5.040 1.922) 10.261 2.967 ( -0.211 -0.122 -7.312) 7.316 3.081 ( -4.267 -2.463 2.657) 5.598 3.368 ( -1.754 -1.013 2.652) 3.337 3.481 ( 5.574 3.218 -4.628) 7.927 3.769 ( 8.224 4.748 -3.425) 10.095 4.001 ( 1.059 0.612 0.081) 1.226 4.231 ( 1.296 0.748 -0.843) 1.717 4.428 ( -0.086 -0.050 -1.146) 1.150 4.590 ( -2.812 -1.623 1.250) 3.479 4.790 ( -0.363 -0.210 1.306) 1.372 5.133 ( 0.005 0.003 0.277) 0.277 10.116 ( -0.346 -0.200 0.294) 0.496 12.493 ( -5.127 -2.960 3.762) 7.014 ======================= Grid point 355 (103/116) ======================= q-point: ( 0.40 0.40 0.30) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 1.64e-04 1.64e-04 1.64e-04 1.64e-04 5.98e-04 Number of triplets: 275 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.778 ( 0.000 11.845 11.245) 16.333 1.003 ( 0.000 19.730 7.708) 21.182 1.358 ( -0.000 17.051 -6.445) 18.228 1.368 ( -0.000 11.554 -12.325) 16.894 1.762 ( 0.000 10.809 18.204) 21.171 2.228 ( 0.000 -7.826 0.180) 7.828 2.629 ( 0.000 -6.139 13.342) 14.686 2.986 ( 0.000 -6.037 5.611) 8.242 3.122 ( -0.000 -0.671 -1.380) 1.534 3.290 ( 0.000 -8.429 2.766) 8.871 3.490 ( -0.000 -3.065 -4.274) 5.260 3.527 ( -0.000 -1.251 -4.046) 4.235 3.706 ( -0.000 0.330 -7.273) 7.280 3.835 ( 0.000 2.581 1.427) 2.949 3.932 ( -0.000 3.311 -5.607) 6.512 4.468 ( -0.000 -0.525 -0.233) 0.575 4.524 ( 0.000 3.678 0.617) 3.730 4.766 ( 0.000 0.614 0.906) 1.095 4.906 ( -0.000 11.725 -6.885) 13.598 10.331 ( 0.000 -5.077 2.349) 5.594 13.012 ( 0.000 -8.945 3.157) 9.486 ======================= Grid point 356 (104/116) ======================= q-point: ( 0.50 0.40 0.30) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 1.64e-04 1.64e-04 1.64e-04 1.64e-04 5.98e-04 Number of triplets: 500 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.092 ( 13.121 11.806 7.305) 19.103 1.228 ( 4.999 10.352 -0.088) 11.496 1.440 ( 1.267 15.278 -5.030) 16.135 1.730 ( 14.201 17.839 -1.837) 22.875 2.038 ( 5.763 15.734 11.621) 20.391 2.098 ( -2.348 -5.850 1.183) 6.414 2.555 ( -4.835 -6.220 7.920) 11.172 2.919 ( -1.743 -6.546 3.038) 7.424 3.036 ( -2.753 -7.303 -6.343) 10.057 3.263 ( 0.742 -3.394 8.850) 9.508 3.405 ( -0.863 -1.485 -2.233) 2.817 3.528 ( -0.498 -2.763 -12.169) 12.489 3.610 ( -4.733 0.587 1.634) 5.041 3.944 ( 1.610 4.550 0.279) 4.835 3.952 ( 3.747 1.967 -2.940) 5.153 4.460 ( -0.431 -0.358 -0.219) 0.602 4.588 ( 2.658 2.768 1.935) 4.298 4.782 ( 0.510 0.744 0.760) 1.179 5.020 ( 2.876 8.002 -7.879) 11.593 10.255 ( -2.832 -4.787 1.587) 5.784 12.880 ( -5.170 -8.538 4.154) 10.811 ======================= Grid point 357 (105/116) ======================= q-point: ( 0.60 0.40 0.30) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 1.64e-04 1.64e-04 1.64e-04 1.64e-04 5.98e-04 Number of triplets: 500 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.402 ( 5.435 4.976 -0.722) 7.404 1.447 ( 10.348 10.806 -0.488) 14.970 1.645 ( 6.820 12.303 1.742) 14.175 1.884 ( -5.494 -4.456 1.181) 7.172 2.193 ( 12.546 11.857 4.153) 17.755 2.360 ( -3.472 1.749 7.907) 8.811 2.505 ( 6.848 10.707 2.547) 12.963 2.815 ( -2.877 -8.998 -3.519) 10.081 2.903 ( 0.909 -2.429 -6.645) 7.133 3.249 ( -4.224 -1.235 7.037) 8.299 3.395 ( -6.408 2.409 -10.315) 12.380 3.410 ( 3.657 -3.010 0.729) 4.792 3.576 ( 1.414 -4.292 1.576) 4.786 3.989 ( 0.296 4.928 -0.396) 4.953 4.068 ( 5.393 2.468 -0.484) 5.950 4.444 ( -0.789 -0.318 -0.252) 0.887 4.645 ( 0.741 -0.730 0.566) 1.184 4.803 ( 0.220 1.230 0.676) 1.421 5.094 ( 1.874 2.655 -3.523) 4.793 10.169 ( -2.431 -2.768 0.716) 3.753 12.710 ( -6.150 -6.751 3.305) 9.712 ======================= Grid point 358 (106/116) ======================= q-point: ( 0.70 0.40 0.30) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 1.64e-04 1.64e-04 1.64e-04 1.64e-04 5.98e-04 Number of triplets: 500 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.502 ( 1.810 2.892 -1.246) 3.632 1.626 ( 2.684 -3.056 -0.486) 4.096 1.822 ( 1.960 11.054 -4.575) 12.123 1.937 ( 7.103 9.079 8.524) 14.337 2.199 ( -7.777 -5.617 8.392) 12.746 2.487 ( 4.321 4.436 0.572) 6.219 2.632 ( -3.609 -6.788 -6.222) 9.890 2.728 ( 4.131 7.884 2.374) 9.212 2.983 ( 1.482 5.316 -2.688) 6.139 3.152 ( -5.576 -3.329 3.329) 7.298 3.346 ( 3.740 4.953 -10.357) 12.074 3.437 ( 0.378 -0.194 1.592) 1.648 3.614 ( 7.546 -3.971 2.059) 8.772 4.040 ( -0.770 5.048 -0.081) 5.107 4.186 ( 4.474 1.466 -0.106) 4.709 4.428 ( -0.321 -0.142 -0.460) 0.579 4.604 ( -1.914 -3.202 -0.718) 3.798 4.811 ( -0.850 0.999 0.419) 1.377 5.118 ( 0.700 -1.490 0.818) 1.839 10.123 ( -0.890 -0.944 0.196) 1.312 12.559 ( -5.049 -4.796 2.333) 7.344 ======================= Grid point 367 (107/116) ======================= q-point: ( 0.50 0.50 0.30) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 1.64e-04 1.64e-04 1.64e-04 1.64e-04 5.98e-04 Number of triplets: 275 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.140 ( 0.000 15.577 7.093) 17.116 1.299 ( 0.000 8.342 1.460) 8.469 1.563 ( -0.000 15.218 -10.852) 18.691 1.816 ( 0.000 21.485 5.002) 22.059 2.039 ( -0.000 -8.709 -0.092) 8.710 2.222 ( 0.000 23.281 5.072) 23.828 2.554 ( 0.000 -7.226 3.469) 8.016 2.884 ( 0.000 -8.346 6.477) 10.565 2.953 ( -0.000 -8.822 -4.509) 9.908 3.227 ( 0.000 -4.680 8.350) 9.572 3.364 ( -0.000 -5.392 -4.072) 6.756 3.470 ( -0.000 0.927 -3.991) 4.098 3.711 ( -0.000 1.044 -5.751) 5.845 3.906 ( 0.000 2.999 0.821) 3.109 3.996 ( -0.000 5.766 -0.140) 5.767 4.450 ( -0.000 -0.945 -0.240) 0.975 4.602 ( 0.000 2.081 2.918) 3.584 4.787 ( 0.000 0.780 0.490) 0.921 5.057 ( -0.000 7.981 -7.251) 10.783 10.231 ( 0.000 -5.240 0.935) 5.322 12.841 ( 0.000 -9.584 2.604) 9.931 ======================= Grid point 368 (108/116) ======================= q-point: ( 0.60 0.50 0.30) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 1.64e-04 1.64e-04 1.64e-04 1.64e-04 5.98e-04 Number of triplets: 500 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.389 ( 3.565 8.613 1.618) 9.461 1.416 ( 6.380 11.221 3.730) 13.436 1.697 ( 2.222 13.498 -6.254) 15.042 1.893 ( -1.482 -5.807 -0.521) 6.016 2.166 ( 7.956 14.992 7.280) 18.468 2.433 ( -4.134 -4.571 -3.964) 7.328 2.545 ( 7.592 21.010 -1.487) 22.389 2.779 ( -3.804 -9.395 2.982) 10.566 2.851 ( -1.713 -4.376 0.782) 4.764 3.266 ( 4.273 -4.079 10.228) 11.811 3.307 ( 1.306 -5.711 -2.559) 6.393 3.446 ( -1.999 1.087 -5.017) 5.509 3.612 ( -6.883 0.242 -4.048) 7.989 3.990 ( 4.662 2.817 -0.635) 5.484 4.059 ( -0.308 6.218 0.845) 6.283 4.443 ( 0.105 -0.934 -0.197) 0.960 4.633 ( 0.391 -0.543 2.523) 2.610 4.805 ( 0.905 0.777 0.413) 1.263 5.100 ( -0.067 4.011 -4.264) 5.854 10.172 ( -1.258 -3.539 0.302) 3.768 12.723 ( -3.084 -8.416 1.075) 9.027 ======================= Grid point 369 (109/116) ======================= q-point: ( 0.70 0.50 0.30) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 1.64e-04 1.64e-04 1.64e-04 1.64e-04 5.98e-04 Number of triplets: 255 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.505 ( 2.814 4.874 -0.000) 5.628 1.574 ( -0.122 -0.211 -0.000) 0.243 1.894 ( 4.040 6.998 0.000) 8.081 1.908 ( 6.764 11.716 -0.000) 13.528 2.256 ( -4.213 -7.298 -0.000) 8.427 2.477 ( 6.506 11.269 -0.000) 13.012 2.590 ( -5.346 -9.260 0.000) 10.692 2.801 ( -0.696 -1.205 0.000) 1.391 2.941 ( 10.914 18.903 -0.000) 21.828 3.201 ( -3.739 -6.476 -0.000) 7.478 3.386 ( 0.659 1.142 0.000) 1.319 3.390 ( 0.654 1.133 -0.000) 1.309 3.505 ( -1.267 -2.195 -0.000) 2.534 4.102 ( 0.994 1.722 -0.000) 1.989 4.121 ( 3.461 5.995 -0.000) 6.922 4.431 ( -0.339 -0.587 -0.000) 0.678 4.601 ( -1.949 -3.376 -0.000) 3.898 4.828 ( 0.360 0.624 -0.000) 0.721 5.101 ( -0.582 -1.008 -0.000) 1.164 10.127 ( -0.849 -1.471 -0.000) 1.699 12.585 ( -3.663 -6.344 -0.000) 7.325 ======================= Grid point 379 (110/116) ======================= q-point: ( 0.60 0.60 0.30) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 1.64e-04 1.64e-04 1.64e-04 1.64e-04 5.98e-04 Number of triplets: 275 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.440 ( 0.000 4.621 1.868) 4.984 1.513 ( 0.000 15.705 5.722) 16.714 1.791 ( -0.000 13.656 -9.490) 16.630 1.807 ( -0.000 -9.233 -1.213) 9.312 2.276 ( 0.000 6.425 11.550) 13.217 2.393 ( -0.000 1.218 -14.148) 14.200 2.613 ( -0.000 10.013 -8.404) 13.072 2.748 ( 0.000 -9.473 6.577) 11.532 2.891 ( 0.000 5.086 6.138) 7.971 3.218 ( -0.000 -5.694 -3.655) 6.766 3.232 ( 0.000 0.592 12.006) 12.021 3.463 ( -0.000 -0.808 -1.433) 1.645 3.673 ( -0.000 1.648 -5.892) 6.118 3.965 ( 0.000 2.187 0.374) 2.219 4.136 ( 0.000 6.548 0.396) 6.560 4.432 ( 0.000 -0.735 0.288) 0.790 4.634 ( 0.000 -1.544 3.237) 3.587 4.799 ( -0.000 0.224 -0.400) 0.459 5.126 ( -0.000 2.704 -3.220) 4.204 10.149 ( -0.000 -2.771 -0.082) 2.772 12.661 ( -0.000 -8.289 -1.047) 8.355 ======================= Grid point 462 (111/116) ======================= q-point: ( 0.40 0.40 0.40) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 1.64e-04 1.64e-04 1.64e-04 1.64e-04 5.98e-04 Number of triplets: 116 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.731 ( 0.000 -0.000 14.487) 14.487 0.731 ( 0.000 -0.000 14.487) 14.487 1.154 ( -0.000 0.000 -13.025) 13.025 1.154 ( -0.000 0.000 -13.025) 13.025 1.732 ( 0.000 -0.000 14.341) 14.341 2.317 ( -0.000 0.000 -0.179) 0.179 2.771 ( 0.000 -0.000 17.159) 17.159 3.096 ( 0.000 -0.000 3.434) 3.434 3.096 ( 0.000 -0.000 3.434) 3.434 3.465 ( 0.000 -0.000 0.058) 0.058 3.473 ( -0.000 0.000 -2.638) 2.638 3.473 ( -0.000 0.000 -2.638) 2.638 3.705 ( -0.000 0.000 -22.463) 22.463 3.825 ( 0.000 -0.000 0.676) 0.676 3.825 ( 0.000 -0.000 0.676) 0.676 4.472 ( -0.000 0.000 -0.032) 0.032 4.472 ( -0.000 0.000 -0.032) 0.032 4.763 ( 0.000 -0.000 0.585) 0.585 4.763 ( 0.000 -0.000 0.585) 0.585 10.400 ( 0.000 -0.000 1.906) 1.906 13.116 ( -0.000 0.000 -0.299) 0.299 ======================= Grid point 463 (112/116) ======================= q-point: ( 0.50 0.40 0.40) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 1.64e-04 1.64e-04 1.64e-04 1.64e-04 5.98e-04 Number of triplets: 275 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.950 ( 10.355 5.979 5.453) 13.142 1.000 ( 15.682 9.054 6.636) 19.285 1.169 ( 7.703 4.447 -4.532) 9.982 1.398 ( 18.780 10.843 -8.475) 23.283 1.859 ( 7.829 4.520 8.978) 12.741 2.228 ( -6.752 -3.898 0.220) 7.800 2.726 ( -7.922 -4.574 11.991) 15.081 3.034 ( -4.673 -2.698 4.082) 6.766 3.101 ( -2.445 -1.412 -2.987) 4.110 3.380 ( -4.438 -2.562 3.986) 6.492 3.392 ( -0.177 -0.102 0.413) 0.461 3.519 ( -4.637 -2.677 -15.933) 16.808 3.621 ( 2.755 1.591 0.865) 3.297 3.868 ( 2.312 1.335 -1.119) 2.895 3.896 ( 4.518 2.608 -1.949) 5.569 4.464 ( -0.565 -0.326 0.121) 0.664 4.527 ( 4.044 2.335 0.200) 4.674 4.773 ( 0.576 0.333 0.330) 0.742 4.862 ( 6.928 4.000 -2.274) 8.316 10.346 ( -4.493 -2.594 1.394) 5.372 13.028 ( -6.721 -3.880 1.386) 7.884 ======================= Grid point 464 (113/116) ======================= q-point: ( 0.60 0.40 0.40) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 1.64e-04 1.64e-04 1.64e-04 1.64e-04 5.98e-04 Number of triplets: 282 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.219 ( 12.646 7.301 -5.600) 15.640 1.310 ( 8.338 4.814 -0.382) 9.636 1.450 ( 13.271 7.662 7.692) 17.146 1.865 ( 18.759 10.831 -3.353) 21.919 2.029 ( -5.714 -3.299 1.820) 6.844 2.218 ( 16.432 9.487 5.525) 19.762 2.545 ( -8.803 -5.082 4.991) 11.324 2.923 ( -4.416 -2.550 0.261) 5.106 2.961 ( -6.999 -4.041 -6.793) 10.558 3.304 ( -4.002 -2.310 6.222) 7.751 3.347 ( -4.805 -2.774 -11.533) 12.798 3.436 ( 2.203 1.272 1.728) 3.075 3.650 ( -0.463 -0.267 3.674) 3.712 3.918 ( 2.241 1.294 -1.231) 2.866 4.005 ( 5.274 3.045 -1.432) 6.256 4.449 ( -0.724 -0.418 0.050) 0.838 4.625 ( 3.044 1.758 -0.818) 3.609 4.789 ( 0.559 0.323 0.271) 0.700 5.017 ( 6.011 3.470 -0.554) 6.963 10.233 ( -4.638 -2.678 0.620) 5.391 12.846 ( -8.452 -4.880 1.776) 9.919 ======================= Grid point 474 (114/116) ======================= q-point: ( 0.50 0.50 0.40) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 1.64e-04 1.64e-04 1.64e-04 1.64e-04 5.98e-04 Number of triplets: 280 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.906 ( 0.000 9.273 10.057) 13.679 1.050 ( -0.000 15.037 -0.630) 15.050 1.226 ( -0.000 12.263 -11.209) 16.614 1.328 ( 0.000 23.287 2.235) 23.394 1.888 ( 0.000 9.408 3.921) 10.192 2.229 ( 0.000 -7.672 -0.021) 7.672 2.766 ( 0.000 -9.642 6.668) 11.723 3.050 ( 0.000 -5.155 5.274) 7.375 3.086 ( -0.000 -4.791 -4.450) 6.539 3.360 ( 0.000 -4.514 9.690) 10.690 3.435 ( -0.000 -3.166 -5.092) 5.996 3.443 ( -0.000 -1.535 -8.111) 8.255 3.641 ( -0.000 4.219 -3.120) 5.248 3.853 ( 0.000 2.387 1.488) 2.813 3.893 ( -0.000 4.357 -1.387) 4.572 4.466 ( -0.000 -0.609 -0.189) 0.638 4.528 ( 0.000 4.642 0.128) 4.644 4.773 ( 0.000 0.664 0.318) 0.737 4.859 ( -0.000 7.960 -1.695) 8.139 10.350 ( 0.000 -5.175 0.700) 5.222 13.032 ( 0.000 -7.365 0.594) 7.389 ======================= Grid point 475 (115/116) ======================= q-point: ( 0.60 0.50 0.40) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 1.64e-04 1.64e-04 1.64e-04 1.64e-04 5.98e-04 Number of triplets: 255 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.151 ( 7.517 13.019 -0.000) 15.033 1.210 ( 5.859 10.149 -0.000) 11.718 1.411 ( 6.891 11.936 -0.000) 13.783 1.719 ( 12.475 21.608 -0.000) 24.950 2.097 ( -4.419 -7.654 0.000) 8.838 2.111 ( 9.627 16.675 -0.000) 19.255 2.614 ( -5.494 -9.516 -0.000) 10.988 2.967 ( -3.606 -6.245 0.000) 7.212 2.967 ( -4.227 -7.321 -0.000) 8.454 3.366 ( -0.538 -0.931 -0.000) 1.075 3.385 ( -1.414 -2.448 0.000) 2.827 3.405 ( -0.466 -0.806 -0.000) 0.931 3.620 ( -0.950 -1.646 -0.000) 1.901 3.930 ( 1.695 2.935 -0.000) 3.389 3.948 ( 2.756 4.773 -0.000) 5.511 4.459 ( -0.296 -0.513 -0.000) 0.592 4.600 ( 2.174 3.766 -0.000) 4.349 4.786 ( 0.492 0.852 -0.000) 0.983 4.975 ( 3.802 6.585 -0.000) 7.604 10.265 ( -2.884 -4.996 -0.000) 5.769 12.903 ( -4.750 -8.227 -0.000) 9.499 ======================= Grid point 586 (116/116) ======================= q-point: (-0.50 -0.50 -0.50) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 1.64e-04 1.64e-04 1.64e-04 1.64e-04 5.98e-04 Number of triplets: 58 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.844 ( 0.000 -0.000 0.000) 0.000 0.844 ( 0.000 -0.000 0.000) 0.000 1.050 ( 0.000 -0.000 0.000) 0.000 1.050 ( 0.000 -0.000 0.000) 0.000 1.812 ( 0.000 -0.000 0.000) 0.000 2.316 ( 0.000 -0.000 0.000) 0.000 2.905 ( 0.000 -0.000 0.000) 0.000 3.117 ( 0.000 -0.000 0.000) 0.000 3.117 ( 0.000 -0.000 0.000) 0.000 3.457 ( 0.000 -0.000 0.000) 0.000 3.457 ( 0.000 -0.000 0.000) 0.000 3.458 ( 0.000 -0.000 0.000) 0.000 3.550 ( 0.000 -0.000 0.000) 0.000 3.829 ( 0.000 -0.000 0.000) 0.000 3.829 ( 0.000 -0.000 0.000) 0.000 4.472 ( 0.000 -0.000 0.000) 0.000 4.472 ( 0.000 -0.000 0.000) 0.000 4.766 ( 0.000 -0.000 0.000) 0.000 4.766 ( 0.000 -0.000 0.000) 0.000 10.411 ( 0.000 -0.000 0.000) 0.000 13.114 ( 0.000 -0.000 0.000) 0.000 =================== End of collection of collisions =================== ----------- Thermal conductivity (W/m-k) with tetrahedron method ----------- # T(K) xx yy zz yz xz xy #ipm 0.0 0.000 0.000 0.000 0.000 0.000 0.000 3/21000 10.0 212.855 212.855 361.109 -0.000 0.000 -0.000 3/21000 20.0 52.159 52.159 65.030 -0.000 0.000 -0.000 3/21000 30.0 21.817 21.817 23.455 -0.000 0.000 -0.000 3/21000 40.0 12.707 12.707 12.650 -0.000 0.000 -0.000 3/21000 50.0 8.794 8.794 8.380 -0.000 0.000 -0.000 3/21000 60.0 6.713 6.713 6.230 -0.000 0.000 -0.000 3/21000 70.0 5.441 5.441 4.967 -0.000 0.000 -0.000 3/21000 80.0 4.586 4.586 4.141 -0.000 0.000 -0.000 3/21000 90.0 3.973 3.973 3.561 -0.000 0.000 -0.000 3/21000 100.0 3.510 3.510 3.130 -0.000 0.000 -0.000 3/21000 110.0 3.148 3.148 2.797 -0.000 0.000 -0.000 3/21000 120.0 2.856 2.856 2.532 -0.000 0.000 -0.000 3/21000 130.0 2.616 2.616 2.315 -0.000 0.000 -0.000 3/21000 140.0 2.415 2.415 2.135 -0.000 0.000 -0.000 3/21000 150.0 2.243 2.243 1.982 -0.000 0.000 -0.000 3/21000 160.0 2.095 2.095 1.850 -0.000 0.000 -0.000 3/21000 170.0 1.966 1.966 1.736 -0.000 0.000 -0.000 3/21000 180.0 1.852 1.852 1.636 -0.000 0.000 -0.000 3/21000 190.0 1.751 1.751 1.547 -0.000 0.000 -0.000 3/21000 200.0 1.661 1.661 1.468 -0.000 0.000 -0.000 3/21000 210.0 1.580 1.580 1.396 -0.000 0.000 -0.000 3/21000 220.0 1.506 1.506 1.332 -0.000 0.000 -0.000 3/21000 230.0 1.440 1.440 1.274 -0.000 0.000 -0.000 3/21000 240.0 1.379 1.379 1.220 -0.000 0.000 -0.000 3/21000 250.0 1.323 1.323 1.171 -0.000 0.000 -0.000 3/21000 260.0 1.271 1.271 1.126 -0.000 0.000 -0.000 3/21000 270.0 1.223 1.223 1.085 -0.000 0.000 -0.000 3/21000 280.0 1.179 1.179 1.046 -0.000 0.000 -0.000 3/21000 290.0 1.138 1.138 1.010 -0.000 0.000 -0.000 3/21000 300.0 1.100 1.100 0.977 -0.000 0.000 -0.000 3/21000 310.0 1.064 1.064 0.946 -0.000 0.000 -0.000 3/21000 320.0 1.031 1.031 0.917 -0.000 0.000 -0.000 3/21000 330.0 1.000 1.000 0.889 -0.000 0.000 -0.000 3/21000 340.0 0.970 0.970 0.864 -0.000 0.000 -0.000 3/21000 350.0 0.942 0.942 0.839 -0.000 0.000 -0.000 3/21000 360.0 0.916 0.916 0.816 -0.000 0.000 -0.000 3/21000 370.0 0.891 0.891 0.795 -0.000 0.000 -0.000 3/21000 380.0 0.868 0.868 0.774 -0.000 0.000 -0.000 3/21000 390.0 0.845 0.845 0.755 -0.000 0.000 -0.000 3/21000 400.0 0.824 0.824 0.736 -0.000 0.000 -0.000 3/21000 410.0 0.804 0.804 0.719 -0.000 0.000 -0.000 3/21000 420.0 0.785 0.785 0.702 -0.000 0.000 -0.000 3/21000 430.0 0.767 0.767 0.686 -0.000 0.000 -0.000 3/21000 440.0 0.749 0.749 0.670 -0.000 0.000 -0.000 3/21000 450.0 0.733 0.733 0.656 -0.000 0.000 -0.000 3/21000 460.0 0.717 0.717 0.642 -0.000 0.000 -0.000 3/21000 470.0 0.702 0.702 0.629 -0.000 0.000 -0.000 3/21000 480.0 0.687 0.687 0.616 -0.000 0.000 -0.000 3/21000 490.0 0.673 0.673 0.604 -0.000 0.000 -0.000 3/21000 500.0 0.659 0.659 0.592 -0.000 0.000 -0.000 3/21000 510.0 0.647 0.647 0.580 -0.000 0.000 -0.000 3/21000 520.0 0.634 0.634 0.569 -0.000 0.000 -0.000 3/21000 530.0 0.622 0.622 0.559 -0.000 0.000 -0.000 3/21000 540.0 0.611 0.611 0.549 -0.000 0.000 -0.000 3/21000 550.0 0.600 0.600 0.539 -0.000 0.000 -0.000 3/21000 560.0 0.589 0.589 0.530 -0.000 0.000 -0.000 3/21000 570.0 0.579 0.579 0.521 -0.000 0.000 -0.000 3/21000 580.0 0.569 0.569 0.512 -0.000 0.000 -0.000 3/21000 590.0 0.559 0.559 0.503 -0.000 0.000 -0.000 3/21000 600.0 0.550 0.550 0.495 -0.000 0.000 -0.000 3/21000 610.0 0.541 0.541 0.487 -0.000 0.000 -0.000 3/21000 620.0 0.532 0.532 0.480 -0.000 0.000 -0.000 3/21000 630.0 0.524 0.524 0.472 -0.000 0.000 -0.000 3/21000 640.0 0.516 0.516 0.465 -0.000 0.000 -0.000 3/21000 650.0 0.508 0.508 0.458 -0.000 0.000 -0.000 3/21000 660.0 0.500 0.500 0.451 -0.000 0.000 -0.000 3/21000 670.0 0.493 0.493 0.445 -0.000 0.000 -0.000 3/21000 680.0 0.485 0.485 0.438 -0.000 0.000 -0.000 3/21000 690.0 0.478 0.478 0.432 -0.000 0.000 -0.000 3/21000 700.0 0.471 0.471 0.426 -0.000 0.000 -0.000 3/21000 710.0 0.465 0.465 0.420 -0.000 0.000 -0.000 3/21000 720.0 0.458 0.458 0.415 -0.000 0.000 -0.000 3/21000 730.0 0.452 0.452 0.409 -0.000 0.000 -0.000 3/21000 740.0 0.446 0.446 0.404 -0.000 0.000 -0.000 3/21000 750.0 0.440 0.440 0.398 -0.000 0.000 -0.000 3/21000 760.0 0.434 0.434 0.393 -0.000 0.000 -0.000 3/21000 770.0 0.429 0.429 0.388 -0.000 0.000 -0.000 3/21000 780.0 0.423 0.423 0.383 -0.000 0.000 -0.000 3/21000 790.0 0.418 0.418 0.379 -0.000 0.000 -0.000 3/21000 800.0 0.413 0.413 0.374 -0.000 0.000 -0.000 3/21000 810.0 0.408 0.408 0.370 -0.000 0.000 -0.000 3/21000 820.0 0.403 0.403 0.365 -0.000 0.000 -0.000 3/21000 830.0 0.398 0.398 0.361 -0.000 0.000 -0.000 3/21000 840.0 0.393 0.393 0.357 -0.000 0.000 -0.000 3/21000 850.0 0.389 0.389 0.353 -0.000 0.000 -0.000 3/21000 860.0 0.384 0.384 0.349 -0.000 0.000 -0.000 3/21000 870.0 0.380 0.380 0.345 -0.000 0.000 -0.000 3/21000 880.0 0.375 0.375 0.341 -0.000 0.000 -0.000 3/21000 890.0 0.371 0.371 0.337 -0.000 0.000 -0.000 3/21000 900.0 0.367 0.367 0.333 -0.000 0.000 -0.000 3/21000 910.0 0.363 0.363 0.330 -0.000 0.000 -0.000 3/21000 920.0 0.359 0.359 0.326 -0.000 0.000 -0.000 3/21000 930.0 0.355 0.355 0.323 -0.000 0.000 -0.000 3/21000 940.0 0.351 0.351 0.320 -0.000 0.000 -0.000 3/21000 950.0 0.348 0.348 0.316 -0.000 0.000 -0.000 3/21000 960.0 0.344 0.344 0.313 -0.000 0.000 -0.000 3/21000 970.0 0.341 0.341 0.310 -0.000 0.000 -0.000 3/21000 980.0 0.337 0.337 0.307 -0.000 0.000 -0.000 3/21000 990.0 0.334 0.334 0.304 -0.000 0.000 -0.000 3/21000 1000.0 0.330 0.330 0.301 -0.000 0.000 -0.000 3/21000 Thermal conductivity related properties were written into "kappa-m101010.hdf5". Summary of calculation was written in "phono3py.yaml". -------------------------[time 2026-01-07 23:57:20]------------------------- _ ___ _ __ __| | / _ \ '_ \ / _` | | __/ | | | (_| | \___|_| |_|\__,_|