----------------------------- ------- calculate fc2 ------- ----------------------------- _ _ __ | |__ ___ _ __ ___ _ __ _ _ | '_ \| '_ \ / _ \| '_ \ / _ \ | '_ \| | | | | |_) | | | | (_) | | | | (_) || |_) | |_| | | .__/|_| |_|\___/|_| |_|\___(_) .__/ \__, | |_| |_| |___/ 2.47.1 -------------------------[time 2026-01-08 05:13:33]------------------------- 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 4] Primitive matrix: [1. 0. 0.] [0. 1. 0.] [0. 0. 1.] Spacegroup: P4/mmm (123) Number of symmetry operations in supercell: 256 ------------------------------ primitive cell ------------------------------ Lattice vectors: a 6.967945220000000 0.000000000000000 0.000000000000000 b 0.000000000000000 6.967945220000000 0.000000000000000 c 0.000000000000000 0.000000000000000 4.168507950000000 Atomic positions (fractional): *1 Cl 0.23280790006009 0.76719209993991 0.00000000000000 35.453 2 Cl 0.23280790006009 0.23280790006009 0.00000000000000 35.453 3 Cl 0.76719209993991 0.76719209993991 0.00000000000000 35.453 4 Cl 0.76719209993991 0.23280790006009 0.00000000000000 35.453 *5 K 0.00000000000000 0.50000000000000 0.50000000000000 39.098 6 K 0.50000000000000 0.00000000000000 0.50000000000000 39.098 *7 Pt 0.00000000000000 0.00000000000000 0.00000000000000 195.084 -------------------------------- unit cell --------------------------------- Lattice vectors: a 6.967945220000000 0.000000000000000 0.000000000000000 b 0.000000000000000 6.967945220000000 0.000000000000000 c 0.000000000000000 0.000000000000000 4.168507950000000 Atomic positions (fractional): *1 Cl 0.23280790006009 0.76719209993991 0.00000000000000 35.453 > 1 2 Cl 0.23280790006009 0.23280790006009 0.00000000000000 35.453 > 2 3 Cl 0.76719209993991 0.76719209993991 0.00000000000000 35.453 > 3 4 Cl 0.76719209993991 0.23280790006009 0.00000000000000 35.453 > 4 *5 K 0.00000000000000 0.50000000000000 0.50000000000000 39.098 > 5 6 K 0.50000000000000 0.00000000000000 0.50000000000000 39.098 > 6 *7 Pt 0.00000000000000 0.00000000000000 0.00000000000000 195.084 > 7 -------------------------------- super cell -------------------------------- Lattice vectors: a 13.935890440000000 0.000000000000000 0.000000000000000 b 0.000000000000000 13.935890440000000 0.000000000000000 c 0.000000000000000 0.000000000000000 16.674031800000002 Atomic positions (fractional): *1 Cl 0.11640395003004 0.38359604996996 0.00000000000000 35.453 > 1 2 Cl 0.61640395003004 0.38359604996996 0.00000000000000 35.453 > 1 3 Cl 0.11640395003004 0.88359604996996 0.00000000000000 35.453 > 1 4 Cl 0.61640395003004 0.88359604996996 0.00000000000000 35.453 > 1 5 Cl 0.11640395003004 0.38359604996996 0.25000000000000 35.453 > 1 6 Cl 0.61640395003004 0.38359604996996 0.25000000000000 35.453 > 1 7 Cl 0.11640395003004 0.88359604996996 0.25000000000000 35.453 > 1 8 Cl 0.61640395003004 0.88359604996996 0.25000000000000 35.453 > 1 9 Cl 0.11640395003004 0.38359604996996 0.50000000000000 35.453 > 1 10 Cl 0.61640395003004 0.38359604996996 0.50000000000000 35.453 > 1 11 Cl 0.11640395003004 0.88359604996996 0.50000000000000 35.453 > 1 12 Cl 0.61640395003004 0.88359604996996 0.50000000000000 35.453 > 1 13 Cl 0.11640395003004 0.38359604996996 0.75000000000000 35.453 > 1 14 Cl 0.61640395003004 0.38359604996996 0.75000000000000 35.453 > 1 15 Cl 0.11640395003004 0.88359604996996 0.75000000000000 35.453 > 1 16 Cl 0.61640395003004 0.88359604996996 0.75000000000000 35.453 > 1 17 Cl 0.11640395003004 0.11640395003004 0.00000000000000 35.453 > 2 18 Cl 0.61640395003004 0.11640395003004 0.00000000000000 35.453 > 2 19 Cl 0.11640395003004 0.61640395003004 0.00000000000000 35.453 > 2 20 Cl 0.61640395003004 0.61640395003004 0.00000000000000 35.453 > 2 21 Cl 0.11640395003004 0.11640395003004 0.25000000000000 35.453 > 2 22 Cl 0.61640395003004 0.11640395003004 0.25000000000000 35.453 > 2 23 Cl 0.11640395003004 0.61640395003004 0.25000000000000 35.453 > 2 24 Cl 0.61640395003004 0.61640395003004 0.25000000000000 35.453 > 2 25 Cl 0.11640395003004 0.11640395003004 0.50000000000000 35.453 > 2 26 Cl 0.61640395003004 0.11640395003004 0.50000000000000 35.453 > 2 27 Cl 0.11640395003004 0.61640395003004 0.50000000000000 35.453 > 2 28 Cl 0.61640395003004 0.61640395003004 0.50000000000000 35.453 > 2 29 Cl 0.11640395003004 0.11640395003004 0.75000000000000 35.453 > 2 30 Cl 0.61640395003004 0.11640395003004 0.75000000000000 35.453 > 2 31 Cl 0.11640395003004 0.61640395003004 0.75000000000000 35.453 > 2 32 Cl 0.61640395003004 0.61640395003004 0.75000000000000 35.453 > 2 33 Cl 0.38359604996996 0.38359604996996 0.00000000000000 35.453 > 3 34 Cl 0.88359604996996 0.38359604996996 0.00000000000000 35.453 > 3 35 Cl 0.38359604996996 0.88359604996996 0.00000000000000 35.453 > 3 36 Cl 0.88359604996996 0.88359604996996 0.00000000000000 35.453 > 3 37 Cl 0.38359604996996 0.38359604996996 0.25000000000000 35.453 > 3 38 Cl 0.88359604996996 0.38359604996996 0.25000000000000 35.453 > 3 39 Cl 0.38359604996996 0.88359604996996 0.25000000000000 35.453 > 3 40 Cl 0.88359604996996 0.88359604996996 0.25000000000000 35.453 > 3 41 Cl 0.38359604996996 0.38359604996996 0.50000000000000 35.453 > 3 42 Cl 0.88359604996996 0.38359604996996 0.50000000000000 35.453 > 3 43 Cl 0.38359604996996 0.88359604996996 0.50000000000000 35.453 > 3 44 Cl 0.88359604996996 0.88359604996996 0.50000000000000 35.453 > 3 45 Cl 0.38359604996996 0.38359604996996 0.75000000000000 35.453 > 3 46 Cl 0.88359604996996 0.38359604996996 0.75000000000000 35.453 > 3 47 Cl 0.38359604996996 0.88359604996996 0.75000000000000 35.453 > 3 48 Cl 0.88359604996996 0.88359604996996 0.75000000000000 35.453 > 3 49 Cl 0.38359604996996 0.11640395003004 0.00000000000000 35.453 > 4 50 Cl 0.88359604996996 0.11640395003004 0.00000000000000 35.453 > 4 51 Cl 0.38359604996996 0.61640395003004 0.00000000000000 35.453 > 4 52 Cl 0.88359604996996 0.61640395003004 0.00000000000000 35.453 > 4 53 Cl 0.38359604996996 0.11640395003004 0.25000000000000 35.453 > 4 54 Cl 0.88359604996996 0.11640395003004 0.25000000000000 35.453 > 4 55 Cl 0.38359604996996 0.61640395003004 0.25000000000000 35.453 > 4 56 Cl 0.88359604996996 0.61640395003004 0.25000000000000 35.453 > 4 57 Cl 0.38359604996996 0.11640395003004 0.50000000000000 35.453 > 4 58 Cl 0.88359604996996 0.11640395003004 0.50000000000000 35.453 > 4 59 Cl 0.38359604996996 0.61640395003004 0.50000000000000 35.453 > 4 60 Cl 0.88359604996996 0.61640395003004 0.50000000000000 35.453 > 4 61 Cl 0.38359604996996 0.11640395003004 0.75000000000000 35.453 > 4 62 Cl 0.88359604996996 0.11640395003004 0.75000000000000 35.453 > 4 63 Cl 0.38359604996996 0.61640395003004 0.75000000000000 35.453 > 4 64 Cl 0.88359604996996 0.61640395003004 0.75000000000000 35.453 > 4 *65 K 0.00000000000000 0.25000000000000 0.12500000000000 39.098 > 5 66 K 0.50000000000000 0.25000000000000 0.12500000000000 39.098 > 5 67 K 0.00000000000000 0.75000000000000 0.12500000000000 39.098 > 5 68 K 0.50000000000000 0.75000000000000 0.12500000000000 39.098 > 5 69 K 0.00000000000000 0.25000000000000 0.37500000000000 39.098 > 5 70 K 0.50000000000000 0.25000000000000 0.37500000000000 39.098 > 5 71 K 0.00000000000000 0.75000000000000 0.37500000000000 39.098 > 5 72 K 0.50000000000000 0.75000000000000 0.37500000000000 39.098 > 5 73 K 0.00000000000000 0.25000000000000 0.62500000000000 39.098 > 5 74 K 0.50000000000000 0.25000000000000 0.62500000000000 39.098 > 5 75 K 0.00000000000000 0.75000000000000 0.62500000000000 39.098 > 5 76 K 0.50000000000000 0.75000000000000 0.62500000000000 39.098 > 5 77 K 0.00000000000000 0.25000000000000 0.87500000000000 39.098 > 5 78 K 0.50000000000000 0.25000000000000 0.87500000000000 39.098 > 5 79 K 0.00000000000000 0.75000000000000 0.87500000000000 39.098 > 5 80 K 0.50000000000000 0.75000000000000 0.87500000000000 39.098 > 5 81 K 0.25000000000000 0.00000000000000 0.12500000000000 39.098 > 6 82 K 0.75000000000000 0.00000000000000 0.12500000000000 39.098 > 6 83 K 0.25000000000000 0.50000000000000 0.12500000000000 39.098 > 6 84 K 0.75000000000000 0.50000000000000 0.12500000000000 39.098 > 6 85 K 0.25000000000000 0.00000000000000 0.37500000000000 39.098 > 6 86 K 0.75000000000000 0.00000000000000 0.37500000000000 39.098 > 6 87 K 0.25000000000000 0.50000000000000 0.37500000000000 39.098 > 6 88 K 0.75000000000000 0.50000000000000 0.37500000000000 39.098 > 6 89 K 0.25000000000000 0.00000000000000 0.62500000000000 39.098 > 6 90 K 0.75000000000000 0.00000000000000 0.62500000000000 39.098 > 6 91 K 0.25000000000000 0.50000000000000 0.62500000000000 39.098 > 6 92 K 0.75000000000000 0.50000000000000 0.62500000000000 39.098 > 6 93 K 0.25000000000000 0.00000000000000 0.87500000000000 39.098 > 6 94 K 0.75000000000000 0.00000000000000 0.87500000000000 39.098 > 6 95 K 0.25000000000000 0.50000000000000 0.87500000000000 39.098 > 6 96 K 0.75000000000000 0.50000000000000 0.87500000000000 39.098 > 6 *97 Pt 0.00000000000000 0.00000000000000 0.00000000000000 195.084 > 7 98 Pt 0.50000000000000 0.00000000000000 0.00000000000000 195.084 > 7 99 Pt 0.00000000000000 0.50000000000000 0.00000000000000 195.084 > 7 100 Pt 0.50000000000000 0.50000000000000 0.00000000000000 195.084 > 7 101 Pt 0.00000000000000 0.00000000000000 0.25000000000000 195.084 > 7 102 Pt 0.50000000000000 0.00000000000000 0.25000000000000 195.084 > 7 103 Pt 0.00000000000000 0.50000000000000 0.25000000000000 195.084 > 7 104 Pt 0.50000000000000 0.50000000000000 0.25000000000000 195.084 > 7 105 Pt 0.00000000000000 0.00000000000000 0.50000000000000 195.084 > 7 106 Pt 0.50000000000000 0.00000000000000 0.50000000000000 195.084 > 7 107 Pt 0.00000000000000 0.50000000000000 0.50000000000000 195.084 > 7 108 Pt 0.50000000000000 0.50000000000000 0.50000000000000 195.084 > 7 109 Pt 0.00000000000000 0.00000000000000 0.75000000000000 195.084 > 7 110 Pt 0.50000000000000 0.00000000000000 0.75000000000000 195.084 > 7 111 Pt 0.00000000000000 0.50000000000000 0.75000000000000 195.084 > 7 112 Pt 0.50000000000000 0.50000000000000 0.75000000000000 195.084 > 7 ---------------------------------------------------------------------------- NAC parameters were read from "phonopy_mlp_eval_fc2_dataset.yaml.xz". --------------------------- Dielectric constant ---------------------------- 2.9396097 0.0000000 0.0000000 0.0000000 2.9396097 0.0000000 0.0000000 0.0000000 2.5260174 -------------------------- Born effective charges -------------------------- 1 Cl -0.7791058 0.2916169 0.0000000 0.2916169 -0.7791058 0.0000000 0.0000000 0.0000000 -0.5503315 2 Cl -0.7791058 -0.2916169 0.0000000 -0.2916169 -0.7791058 0.0000000 0.0000000 0.0000000 -0.5503315 3 Cl -0.7791058 -0.2916169 0.0000000 -0.2916169 -0.7791058 0.0000000 0.0000000 0.0000000 -0.5503315 4 Cl -0.7791058 0.2916169 0.0000000 0.2916169 -0.7791058 0.0000000 0.0000000 0.0000000 -0.5503315 5 K 0.6737927 0.0000000 0.0000000 0.0000000 1.6158045 0.0000000 0.0000000 0.0000000 1.2917779 6 K 1.6158045 0.0000000 0.0000000 0.0000000 0.6737927 0.0000000 0.0000000 0.0000000 1.2917779 7 Pt 0.8268261 0.0000000 0.0000000 0.0000000 0.8268261 0.0000000 0.0000000 0.0000000 -0.3822299 ---------------------------------------------------------------------------- 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: 336/336 Permutation basis: 3990/3990 Construct permutation basis matrix. Finding block diagonal structure in projector. Using scipy connected_components. Rank of projector: 328 Number of blocks in projector: 338 Finding block diagonal structure in projector. Using scipy connected_components. Number of blocks in projector (Sum rule): 4 --- Eigsh_solver_block: 1 / 4 --- Block_size: 123 Use standard eigh solver. --- Eigsh_solver_block: 2 / 4 --- Block_size: 75 Use standard eigh solver. --- Eigsh_solver_block: 3 / 4 --- Block_size: 66 Use standard eigh solver. --- Eigsh_solver_block: 4 / 4 --- Block_size: 64 Use standard eigh solver. Tree of FC basis block matrices: - (328, 320), data: False |-- (64, 63), data: True |-- (66, 66), data: True |-- (75, 72), data: True |-- (123, 119), data: True ----- Solver_atoms: 1 -- 112 / 112 Time (Solver_compr_matrix_reshape): 0.004 Solver_block: 80 / 80 - Time: 0.202 Solver: Calculate X.T @ X and X.T @ y (disp @ compr @ eigvecs).T @ (disp @ compr @ eigvecs): 0.213 --------------------------------- Symfc end -------------------------------- Max drift of force constants: -0.00000000 (xx) -0.00000000 (xx) Permutation basis: 336/336 Permutation basis: 3990/3990 Construct permutation basis matrix. Finding block diagonal structure in projector. Using scipy connected_components. Rank of projector: 328 Number of blocks in projector: 338 Finding block diagonal structure in projector. Using scipy connected_components. Number of blocks in projector (Sum rule): 4 --- Eigsh_solver_block: 1 / 4 --- Block_size: 123 Use standard eigh solver. --- Eigsh_solver_block: 2 / 4 --- Block_size: 75 Use standard eigh solver. --- Eigsh_solver_block: 3 / 4 --- Block_size: 66 Use standard eigh solver. --- Eigsh_solver_block: 4 / 4 --- Block_size: 64 Use standard eigh solver. Tree of FC basis block matrices: - (328, 320), data: False |-- (64, 63), data: True |-- (66, 66), data: True |-- (75, 72), data: True |-- (123, 119), data: True Max drift after symmetrization by symfc projector: 0.00000000 (yy) 0.00000000 (yy) Force constants are written into "force_constants.hdf5". ---------------------------------------------------------------------------- One of the following run modes may be specified for phonon calculations. - Mesh sampling (MESH, --mesh) - Q-points (QPOINTS, --qpoints) - Band structure (BAND, --band) - Animation (ANIME, --anime) - Modulation (MODULATION, --modulation) - Characters of Irreps (IRREPS, --irreps) - Create displacements (CREATE_DISPLACEMENTS, -d) ---------------------------------------------------------------------------- Summary of calculation was written in "phonopy.yaml". -------------------------[time 2026-01-08 05:13:38]------------------------- _ ___ _ __ __| | / _ \ '_ \ / _` | | __/ | | | (_| | \___|_| |_|\__,_| ---------------------------- ------ calculate fc3 ------- ---------------------------- _ _____ _ __ | |__ ___ _ __ ___|___ / _ __ _ _ | '_ \| '_ \ / _ \| '_ \ / _ \ |_ \| '_ \| | | | | |_) | | | | (_) | | | | (_) |__) | |_) | |_| | | .__/|_| |_|\___/|_| |_|\___/____/| .__/ \__, | |_| |_| |___/ 3.23.0 -------------------------[time 2026-01-08 05:13:38]------------------------- 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 4] Primitive matrix: [1. 0. 0.] [0. 1. 0.] [0. 0. 1.] Spacegroup: P4/mmm (123) ------------------------------ primitive cell ------------------------------ Lattice vectors: a 6.967945220000000 0.000000000000000 0.000000000000000 b 0.000000000000000 6.967945220000000 0.000000000000000 c 0.000000000000000 0.000000000000000 4.168507950000000 Atomic positions (fractional): 1 Cl 0.23280790006009 0.76719209993991 0.00000000000000 35.453 2 Cl 0.23280790006009 0.23280790006009 0.00000000000000 35.453 3 Cl 0.76719209993991 0.76719209993991 0.00000000000000 35.453 4 Cl 0.76719209993991 0.23280790006009 0.00000000000000 35.453 5 K 0.00000000000000 0.50000000000000 0.50000000000000 39.098 6 K 0.50000000000000 0.00000000000000 0.50000000000000 39.098 7 Pt 0.00000000000000 0.00000000000000 0.00000000000000 195.084 -------------------------------- supercell --------------------------------- Lattice vectors: a 13.935890440000000 0.000000000000000 0.000000000000000 b 0.000000000000000 13.935890440000000 0.000000000000000 c 0.000000000000000 0.000000000000000 16.674031800000002 Atomic positions (fractional): 1 Cl 0.11640395003004 0.38359604996996 0.00000000000000 35.453 > 1 2 Cl 0.61640395003004 0.38359604996996 0.00000000000000 35.453 > 1 3 Cl 0.11640395003004 0.88359604996996 0.00000000000000 35.453 > 1 4 Cl 0.61640395003004 0.88359604996996 0.00000000000000 35.453 > 1 5 Cl 0.11640395003004 0.38359604996996 0.25000000000000 35.453 > 1 6 Cl 0.61640395003004 0.38359604996996 0.25000000000000 35.453 > 1 7 Cl 0.11640395003004 0.88359604996996 0.25000000000000 35.453 > 1 8 Cl 0.61640395003004 0.88359604996996 0.25000000000000 35.453 > 1 9 Cl 0.11640395003004 0.38359604996996 0.50000000000000 35.453 > 1 10 Cl 0.61640395003004 0.38359604996996 0.50000000000000 35.453 > 1 11 Cl 0.11640395003004 0.88359604996996 0.50000000000000 35.453 > 1 12 Cl 0.61640395003004 0.88359604996996 0.50000000000000 35.453 > 1 13 Cl 0.11640395003004 0.38359604996996 0.75000000000000 35.453 > 1 14 Cl 0.61640395003004 0.38359604996996 0.75000000000000 35.453 > 1 15 Cl 0.11640395003004 0.88359604996996 0.75000000000000 35.453 > 1 16 Cl 0.61640395003004 0.88359604996996 0.75000000000000 35.453 > 1 17 Cl 0.11640395003004 0.11640395003004 0.00000000000000 35.453 > 17 18 Cl 0.61640395003004 0.11640395003004 0.00000000000000 35.453 > 17 19 Cl 0.11640395003004 0.61640395003004 0.00000000000000 35.453 > 17 20 Cl 0.61640395003004 0.61640395003004 0.00000000000000 35.453 > 17 21 Cl 0.11640395003004 0.11640395003004 0.25000000000000 35.453 > 17 22 Cl 0.61640395003004 0.11640395003004 0.25000000000000 35.453 > 17 23 Cl 0.11640395003004 0.61640395003004 0.25000000000000 35.453 > 17 24 Cl 0.61640395003004 0.61640395003004 0.25000000000000 35.453 > 17 25 Cl 0.11640395003004 0.11640395003004 0.50000000000000 35.453 > 17 26 Cl 0.61640395003004 0.11640395003004 0.50000000000000 35.453 > 17 27 Cl 0.11640395003004 0.61640395003004 0.50000000000000 35.453 > 17 28 Cl 0.61640395003004 0.61640395003004 0.50000000000000 35.453 > 17 29 Cl 0.11640395003004 0.11640395003004 0.75000000000000 35.453 > 17 30 Cl 0.61640395003004 0.11640395003004 0.75000000000000 35.453 > 17 31 Cl 0.11640395003004 0.61640395003004 0.75000000000000 35.453 > 17 32 Cl 0.61640395003004 0.61640395003004 0.75000000000000 35.453 > 17 33 Cl 0.38359604996996 0.38359604996996 0.00000000000000 35.453 > 33 34 Cl 0.88359604996996 0.38359604996996 0.00000000000000 35.453 > 33 35 Cl 0.38359604996996 0.88359604996996 0.00000000000000 35.453 > 33 36 Cl 0.88359604996996 0.88359604996996 0.00000000000000 35.453 > 33 37 Cl 0.38359604996996 0.38359604996996 0.25000000000000 35.453 > 33 38 Cl 0.88359604996996 0.38359604996996 0.25000000000000 35.453 > 33 39 Cl 0.38359604996996 0.88359604996996 0.25000000000000 35.453 > 33 40 Cl 0.88359604996996 0.88359604996996 0.25000000000000 35.453 > 33 41 Cl 0.38359604996996 0.38359604996996 0.50000000000000 35.453 > 33 42 Cl 0.88359604996996 0.38359604996996 0.50000000000000 35.453 > 33 43 Cl 0.38359604996996 0.88359604996996 0.50000000000000 35.453 > 33 44 Cl 0.88359604996996 0.88359604996996 0.50000000000000 35.453 > 33 45 Cl 0.38359604996996 0.38359604996996 0.75000000000000 35.453 > 33 46 Cl 0.88359604996996 0.38359604996996 0.75000000000000 35.453 > 33 47 Cl 0.38359604996996 0.88359604996996 0.75000000000000 35.453 > 33 48 Cl 0.88359604996996 0.88359604996996 0.75000000000000 35.453 > 33 49 Cl 0.38359604996996 0.11640395003004 0.00000000000000 35.453 > 49 50 Cl 0.88359604996996 0.11640395003004 0.00000000000000 35.453 > 49 51 Cl 0.38359604996996 0.61640395003004 0.00000000000000 35.453 > 49 52 Cl 0.88359604996996 0.61640395003004 0.00000000000000 35.453 > 49 53 Cl 0.38359604996996 0.11640395003004 0.25000000000000 35.453 > 49 54 Cl 0.88359604996996 0.11640395003004 0.25000000000000 35.453 > 49 55 Cl 0.38359604996996 0.61640395003004 0.25000000000000 35.453 > 49 56 Cl 0.88359604996996 0.61640395003004 0.25000000000000 35.453 > 49 57 Cl 0.38359604996996 0.11640395003004 0.50000000000000 35.453 > 49 58 Cl 0.88359604996996 0.11640395003004 0.50000000000000 35.453 > 49 59 Cl 0.38359604996996 0.61640395003004 0.50000000000000 35.453 > 49 60 Cl 0.88359604996996 0.61640395003004 0.50000000000000 35.453 > 49 61 Cl 0.38359604996996 0.11640395003004 0.75000000000000 35.453 > 49 62 Cl 0.88359604996996 0.11640395003004 0.75000000000000 35.453 > 49 63 Cl 0.38359604996996 0.61640395003004 0.75000000000000 35.453 > 49 64 Cl 0.88359604996996 0.61640395003004 0.75000000000000 35.453 > 49 65 K 0.00000000000000 0.25000000000000 0.12500000000000 39.098 > 65 66 K 0.50000000000000 0.25000000000000 0.12500000000000 39.098 > 65 67 K 0.00000000000000 0.75000000000000 0.12500000000000 39.098 > 65 68 K 0.50000000000000 0.75000000000000 0.12500000000000 39.098 > 65 69 K 0.00000000000000 0.25000000000000 0.37500000000000 39.098 > 65 70 K 0.50000000000000 0.25000000000000 0.37500000000000 39.098 > 65 71 K 0.00000000000000 0.75000000000000 0.37500000000000 39.098 > 65 72 K 0.50000000000000 0.75000000000000 0.37500000000000 39.098 > 65 73 K 0.00000000000000 0.25000000000000 0.62500000000000 39.098 > 65 74 K 0.50000000000000 0.25000000000000 0.62500000000000 39.098 > 65 75 K 0.00000000000000 0.75000000000000 0.62500000000000 39.098 > 65 76 K 0.50000000000000 0.75000000000000 0.62500000000000 39.098 > 65 77 K 0.00000000000000 0.25000000000000 0.87500000000000 39.098 > 65 78 K 0.50000000000000 0.25000000000000 0.87500000000000 39.098 > 65 79 K 0.00000000000000 0.75000000000000 0.87500000000000 39.098 > 65 80 K 0.50000000000000 0.75000000000000 0.87500000000000 39.098 > 65 81 K 0.25000000000000 0.00000000000000 0.12500000000000 39.098 > 81 82 K 0.75000000000000 0.00000000000000 0.12500000000000 39.098 > 81 83 K 0.25000000000000 0.50000000000000 0.12500000000000 39.098 > 81 84 K 0.75000000000000 0.50000000000000 0.12500000000000 39.098 > 81 85 K 0.25000000000000 0.00000000000000 0.37500000000000 39.098 > 81 86 K 0.75000000000000 0.00000000000000 0.37500000000000 39.098 > 81 87 K 0.25000000000000 0.50000000000000 0.37500000000000 39.098 > 81 88 K 0.75000000000000 0.50000000000000 0.37500000000000 39.098 > 81 89 K 0.25000000000000 0.00000000000000 0.62500000000000 39.098 > 81 90 K 0.75000000000000 0.00000000000000 0.62500000000000 39.098 > 81 91 K 0.25000000000000 0.50000000000000 0.62500000000000 39.098 > 81 92 K 0.75000000000000 0.50000000000000 0.62500000000000 39.098 > 81 93 K 0.25000000000000 0.00000000000000 0.87500000000000 39.098 > 81 94 K 0.75000000000000 0.00000000000000 0.87500000000000 39.098 > 81 95 K 0.25000000000000 0.50000000000000 0.87500000000000 39.098 > 81 96 K 0.75000000000000 0.50000000000000 0.87500000000000 39.098 > 81 97 Pt 0.00000000000000 0.00000000000000 0.00000000000000 195.084 > 97 98 Pt 0.50000000000000 0.00000000000000 0.00000000000000 195.084 > 97 99 Pt 0.00000000000000 0.50000000000000 0.00000000000000 195.084 > 97 100 Pt 0.50000000000000 0.50000000000000 0.00000000000000 195.084 > 97 101 Pt 0.00000000000000 0.00000000000000 0.25000000000000 195.084 > 97 102 Pt 0.50000000000000 0.00000000000000 0.25000000000000 195.084 > 97 103 Pt 0.00000000000000 0.50000000000000 0.25000000000000 195.084 > 97 104 Pt 0.50000000000000 0.50000000000000 0.25000000000000 195.084 > 97 105 Pt 0.00000000000000 0.00000000000000 0.50000000000000 195.084 > 97 106 Pt 0.50000000000000 0.00000000000000 0.50000000000000 195.084 > 97 107 Pt 0.00000000000000 0.50000000000000 0.50000000000000 195.084 > 97 108 Pt 0.50000000000000 0.50000000000000 0.50000000000000 195.084 > 97 109 Pt 0.00000000000000 0.00000000000000 0.75000000000000 195.084 > 97 110 Pt 0.50000000000000 0.00000000000000 0.75000000000000 195.084 > 97 111 Pt 0.00000000000000 0.50000000000000 0.75000000000000 195.084 > 97 112 Pt 0.50000000000000 0.50000000000000 0.75000000000000 195.084 > 97 ---------------------------------------------------------------------------- NAC parameters were read from "phono3py_mlp_eval_fc3_disp.yaml.xz". --------------------------- Dielectric constant ---------------------------- 2.9396097 0.0000000 0.0000000 0.0000000 2.9396097 0.0000000 0.0000000 0.0000000 2.5260174 -------------------------- Born effective charges -------------------------- 1 Cl -0.7791058 0.2916169 0.0000000 0.2916169 -0.7791058 0.0000000 0.0000000 0.0000000 -0.5503315 2 Cl -0.7791058 -0.2916169 0.0000000 -0.2916169 -0.7791058 0.0000000 0.0000000 0.0000000 -0.5503315 3 Cl -0.7791058 -0.2916169 0.0000000 -0.2916169 -0.7791058 0.0000000 0.0000000 0.0000000 -0.5503315 4 Cl -0.7791058 0.2916169 0.0000000 0.2916169 -0.7791058 0.0000000 0.0000000 0.0000000 -0.5503315 5 K 0.6737927 0.0000000 0.0000000 0.0000000 1.6158045 0.0000000 0.0000000 0.0000000 1.2917779 6 K 1.6158045 0.0000000 0.0000000 0.0000000 0.6737927 0.0000000 0.0000000 0.0000000 1.2917779 7 Pt 0.8268261 0.0000000 0.0000000 0.0000000 0.8268261 0.0000000 0.0000000 0.0000000 -0.3822299 ---------------------------------------------------------------------------- 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[ 65, x, x ] using numpy.linalg.pinv. Displacements (in Angstrom): [ 0.0100 0.0000 0.0000] [-0.0100 0.0000 0.0000] [ 0.0000 0.0100 0.0000] [ 0.0000 -0.0100 0.0000] [ 0.0000 0.0000 0.0100] [ 0.0000 0.0000 -0.0100] Computing fc3[ 97, x, x ] using numpy.linalg.pinv. Displacements (in Angstrom): [ 0.0100 0.0000 0.0000] [-0.0100 0.0000 0.0000] [ 0.0000 0.0000 0.0100] [ 0.0000 0.0000 -0.0100] Expanding fc3. Symmetrizing fc3 by traditional approach (N=3). Symmetrizing fc2 by traditional approach (N=3). Max drift of fc3: 0.00000002 (yyx) 0.00000002 (yyx) 0.00000002 (yxy) fc3 was written into "fc3.hdf5". Max drift of fc2: -0.00000000 (xx) -0.00000000 (xx) fc2 was written into "fc2.hdf5". --------------------------- Calculation settings --------------------------- Non-analytical term correction (NAC): True NAC unit conversion factor: 14.39965 BZ integration: Tetrahedron-method Temperatures: 0.0 300.0 Cutoff frequency: 0.01 Frequency conversion factor to THz: 15.63330 ----------- None of ph-ph interaction calculation was performed. ----------- Summary of calculation was written in "phono3py.yaml". -------------------------[time 2026-01-08 05:13:43]------------------------- _ ___ _ __ __| | / _ \ '_ \ / _` | | __/ | | | (_| | \___|_| |_|\__,_| ---------------------------- ------ calculate LTC ------- ---------------------------- _ _____ _ __ | |__ ___ _ __ ___|___ / _ __ _ _ | '_ \| '_ \ / _ \| '_ \ / _ \ |_ \| '_ \| | | | | |_) | | | | (_) | | | | (_) |__) | |_) | |_| | | .__/|_| |_|\___/|_| |_|\___/____/| .__/ \__, | |_| |_| |___/ 3.23.0 -------------------------[time 2026-01-08 05:13:44]------------------------- 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 4] Primitive matrix: [1. 0. 0.] [0. 1. 0.] [0. 0. 1.] Spacegroup: P4/mmm (123) ------------------------------ primitive cell ------------------------------ Lattice vectors: a 6.967945220000000 0.000000000000000 0.000000000000000 b 0.000000000000000 6.967945220000000 0.000000000000000 c 0.000000000000000 0.000000000000000 4.168507950000000 Atomic positions (fractional): 1 Cl 0.23280790006009 0.76719209993991 0.00000000000000 35.453 2 Cl 0.23280790006009 0.23280790006009 0.00000000000000 35.453 3 Cl 0.76719209993991 0.76719209993991 0.00000000000000 35.453 4 Cl 0.76719209993991 0.23280790006009 0.00000000000000 35.453 5 K 0.00000000000000 0.50000000000000 0.50000000000000 39.098 6 K 0.50000000000000 0.00000000000000 0.50000000000000 39.098 7 Pt 0.00000000000000 0.00000000000000 0.00000000000000 195.084 -------------------------------- supercell --------------------------------- Lattice vectors: a 13.935890440000000 0.000000000000000 0.000000000000000 b 0.000000000000000 13.935890440000000 0.000000000000000 c 0.000000000000000 0.000000000000000 16.674031800000002 Atomic positions (fractional): 1 Cl 0.11640395003004 0.38359604996996 0.00000000000000 35.453 > 1 2 Cl 0.61640395003004 0.38359604996996 0.00000000000000 35.453 > 1 3 Cl 0.11640395003004 0.88359604996996 0.00000000000000 35.453 > 1 4 Cl 0.61640395003004 0.88359604996996 0.00000000000000 35.453 > 1 5 Cl 0.11640395003004 0.38359604996996 0.25000000000000 35.453 > 1 6 Cl 0.61640395003004 0.38359604996996 0.25000000000000 35.453 > 1 7 Cl 0.11640395003004 0.88359604996996 0.25000000000000 35.453 > 1 8 Cl 0.61640395003004 0.88359604996996 0.25000000000000 35.453 > 1 9 Cl 0.11640395003004 0.38359604996996 0.50000000000000 35.453 > 1 10 Cl 0.61640395003004 0.38359604996996 0.50000000000000 35.453 > 1 11 Cl 0.11640395003004 0.88359604996996 0.50000000000000 35.453 > 1 12 Cl 0.61640395003004 0.88359604996996 0.50000000000000 35.453 > 1 13 Cl 0.11640395003004 0.38359604996996 0.75000000000000 35.453 > 1 14 Cl 0.61640395003004 0.38359604996996 0.75000000000000 35.453 > 1 15 Cl 0.11640395003004 0.88359604996996 0.75000000000000 35.453 > 1 16 Cl 0.61640395003004 0.88359604996996 0.75000000000000 35.453 > 1 17 Cl 0.11640395003004 0.11640395003004 0.00000000000000 35.453 > 17 18 Cl 0.61640395003004 0.11640395003004 0.00000000000000 35.453 > 17 19 Cl 0.11640395003004 0.61640395003004 0.00000000000000 35.453 > 17 20 Cl 0.61640395003004 0.61640395003004 0.00000000000000 35.453 > 17 21 Cl 0.11640395003004 0.11640395003004 0.25000000000000 35.453 > 17 22 Cl 0.61640395003004 0.11640395003004 0.25000000000000 35.453 > 17 23 Cl 0.11640395003004 0.61640395003004 0.25000000000000 35.453 > 17 24 Cl 0.61640395003004 0.61640395003004 0.25000000000000 35.453 > 17 25 Cl 0.11640395003004 0.11640395003004 0.50000000000000 35.453 > 17 26 Cl 0.61640395003004 0.11640395003004 0.50000000000000 35.453 > 17 27 Cl 0.11640395003004 0.61640395003004 0.50000000000000 35.453 > 17 28 Cl 0.61640395003004 0.61640395003004 0.50000000000000 35.453 > 17 29 Cl 0.11640395003004 0.11640395003004 0.75000000000000 35.453 > 17 30 Cl 0.61640395003004 0.11640395003004 0.75000000000000 35.453 > 17 31 Cl 0.11640395003004 0.61640395003004 0.75000000000000 35.453 > 17 32 Cl 0.61640395003004 0.61640395003004 0.75000000000000 35.453 > 17 33 Cl 0.38359604996996 0.38359604996996 0.00000000000000 35.453 > 33 34 Cl 0.88359604996996 0.38359604996996 0.00000000000000 35.453 > 33 35 Cl 0.38359604996996 0.88359604996996 0.00000000000000 35.453 > 33 36 Cl 0.88359604996996 0.88359604996996 0.00000000000000 35.453 > 33 37 Cl 0.38359604996996 0.38359604996996 0.25000000000000 35.453 > 33 38 Cl 0.88359604996996 0.38359604996996 0.25000000000000 35.453 > 33 39 Cl 0.38359604996996 0.88359604996996 0.25000000000000 35.453 > 33 40 Cl 0.88359604996996 0.88359604996996 0.25000000000000 35.453 > 33 41 Cl 0.38359604996996 0.38359604996996 0.50000000000000 35.453 > 33 42 Cl 0.88359604996996 0.38359604996996 0.50000000000000 35.453 > 33 43 Cl 0.38359604996996 0.88359604996996 0.50000000000000 35.453 > 33 44 Cl 0.88359604996996 0.88359604996996 0.50000000000000 35.453 > 33 45 Cl 0.38359604996996 0.38359604996996 0.75000000000000 35.453 > 33 46 Cl 0.88359604996996 0.38359604996996 0.75000000000000 35.453 > 33 47 Cl 0.38359604996996 0.88359604996996 0.75000000000000 35.453 > 33 48 Cl 0.88359604996996 0.88359604996996 0.75000000000000 35.453 > 33 49 Cl 0.38359604996996 0.11640395003004 0.00000000000000 35.453 > 49 50 Cl 0.88359604996996 0.11640395003004 0.00000000000000 35.453 > 49 51 Cl 0.38359604996996 0.61640395003004 0.00000000000000 35.453 > 49 52 Cl 0.88359604996996 0.61640395003004 0.00000000000000 35.453 > 49 53 Cl 0.38359604996996 0.11640395003004 0.25000000000000 35.453 > 49 54 Cl 0.88359604996996 0.11640395003004 0.25000000000000 35.453 > 49 55 Cl 0.38359604996996 0.61640395003004 0.25000000000000 35.453 > 49 56 Cl 0.88359604996996 0.61640395003004 0.25000000000000 35.453 > 49 57 Cl 0.38359604996996 0.11640395003004 0.50000000000000 35.453 > 49 58 Cl 0.88359604996996 0.11640395003004 0.50000000000000 35.453 > 49 59 Cl 0.38359604996996 0.61640395003004 0.50000000000000 35.453 > 49 60 Cl 0.88359604996996 0.61640395003004 0.50000000000000 35.453 > 49 61 Cl 0.38359604996996 0.11640395003004 0.75000000000000 35.453 > 49 62 Cl 0.88359604996996 0.11640395003004 0.75000000000000 35.453 > 49 63 Cl 0.38359604996996 0.61640395003004 0.75000000000000 35.453 > 49 64 Cl 0.88359604996996 0.61640395003004 0.75000000000000 35.453 > 49 65 K 0.00000000000000 0.25000000000000 0.12500000000000 39.098 > 65 66 K 0.50000000000000 0.25000000000000 0.12500000000000 39.098 > 65 67 K 0.00000000000000 0.75000000000000 0.12500000000000 39.098 > 65 68 K 0.50000000000000 0.75000000000000 0.12500000000000 39.098 > 65 69 K 0.00000000000000 0.25000000000000 0.37500000000000 39.098 > 65 70 K 0.50000000000000 0.25000000000000 0.37500000000000 39.098 > 65 71 K 0.00000000000000 0.75000000000000 0.37500000000000 39.098 > 65 72 K 0.50000000000000 0.75000000000000 0.37500000000000 39.098 > 65 73 K 0.00000000000000 0.25000000000000 0.62500000000000 39.098 > 65 74 K 0.50000000000000 0.25000000000000 0.62500000000000 39.098 > 65 75 K 0.00000000000000 0.75000000000000 0.62500000000000 39.098 > 65 76 K 0.50000000000000 0.75000000000000 0.62500000000000 39.098 > 65 77 K 0.00000000000000 0.25000000000000 0.87500000000000 39.098 > 65 78 K 0.50000000000000 0.25000000000000 0.87500000000000 39.098 > 65 79 K 0.00000000000000 0.75000000000000 0.87500000000000 39.098 > 65 80 K 0.50000000000000 0.75000000000000 0.87500000000000 39.098 > 65 81 K 0.25000000000000 0.00000000000000 0.12500000000000 39.098 > 81 82 K 0.75000000000000 0.00000000000000 0.12500000000000 39.098 > 81 83 K 0.25000000000000 0.50000000000000 0.12500000000000 39.098 > 81 84 K 0.75000000000000 0.50000000000000 0.12500000000000 39.098 > 81 85 K 0.25000000000000 0.00000000000000 0.37500000000000 39.098 > 81 86 K 0.75000000000000 0.00000000000000 0.37500000000000 39.098 > 81 87 K 0.25000000000000 0.50000000000000 0.37500000000000 39.098 > 81 88 K 0.75000000000000 0.50000000000000 0.37500000000000 39.098 > 81 89 K 0.25000000000000 0.00000000000000 0.62500000000000 39.098 > 81 90 K 0.75000000000000 0.00000000000000 0.62500000000000 39.098 > 81 91 K 0.25000000000000 0.50000000000000 0.62500000000000 39.098 > 81 92 K 0.75000000000000 0.50000000000000 0.62500000000000 39.098 > 81 93 K 0.25000000000000 0.00000000000000 0.87500000000000 39.098 > 81 94 K 0.75000000000000 0.00000000000000 0.87500000000000 39.098 > 81 95 K 0.25000000000000 0.50000000000000 0.87500000000000 39.098 > 81 96 K 0.75000000000000 0.50000000000000 0.87500000000000 39.098 > 81 97 Pt 0.00000000000000 0.00000000000000 0.00000000000000 195.084 > 97 98 Pt 0.50000000000000 0.00000000000000 0.00000000000000 195.084 > 97 99 Pt 0.00000000000000 0.50000000000000 0.00000000000000 195.084 > 97 100 Pt 0.50000000000000 0.50000000000000 0.00000000000000 195.084 > 97 101 Pt 0.00000000000000 0.00000000000000 0.25000000000000 195.084 > 97 102 Pt 0.50000000000000 0.00000000000000 0.25000000000000 195.084 > 97 103 Pt 0.00000000000000 0.50000000000000 0.25000000000000 195.084 > 97 104 Pt 0.50000000000000 0.50000000000000 0.25000000000000 195.084 > 97 105 Pt 0.00000000000000 0.00000000000000 0.50000000000000 195.084 > 97 106 Pt 0.50000000000000 0.00000000000000 0.50000000000000 195.084 > 97 107 Pt 0.00000000000000 0.50000000000000 0.50000000000000 195.084 > 97 108 Pt 0.50000000000000 0.50000000000000 0.50000000000000 195.084 > 97 109 Pt 0.00000000000000 0.00000000000000 0.75000000000000 195.084 > 97 110 Pt 0.50000000000000 0.00000000000000 0.75000000000000 195.084 > 97 111 Pt 0.00000000000000 0.50000000000000 0.75000000000000 195.084 > 97 112 Pt 0.50000000000000 0.50000000000000 0.75000000000000 195.084 > 97 ---------------------------------------------------------------------------- NAC parameters were read from "phono3py.yaml". --------------------------- Dielectric constant ---------------------------- 2.9396097 0.0000000 0.0000000 0.0000000 2.9396097 0.0000000 0.0000000 0.0000000 2.5260174 -------------------------- Born effective charges -------------------------- 1 Cl -0.7791058 0.2916169 0.0000000 0.2916169 -0.7791058 0.0000000 0.0000000 0.0000000 -0.5503315 2 Cl -0.7791058 -0.2916169 0.0000000 -0.2916169 -0.7791058 0.0000000 0.0000000 0.0000000 -0.5503315 3 Cl -0.7791058 -0.2916169 0.0000000 -0.2916169 -0.7791058 0.0000000 0.0000000 0.0000000 -0.5503315 4 Cl -0.7791058 0.2916169 0.0000000 0.2916169 -0.7791058 0.0000000 0.0000000 0.0000000 -0.5503315 5 K 0.6737927 0.0000000 0.0000000 0.0000000 1.6158045 0.0000000 0.0000000 0.0000000 1.2917779 6 K 1.6158045 0.0000000 0.0000000 0.0000000 0.6737927 0.0000000 0.0000000 0.0000000 1.2917779 7 Pt 0.8268261 0.0000000 0.0000000 0.0000000 0.8268261 0.0000000 0.0000000 0.0000000 -0.3822299 ---------------------------------------------------------------------------- fc3 was read from "fc3.hdf5". fc2 was read from "fc2.hdf5". ----------------------------- Force constants ------------------------------ Max drift of fc3: 0.00000002 (yyx) 0.00000002 (yyx) 0.00000002 (yxy) Max drift of fc2: 0.00000000 (yy) 0.00000000 (yy) --------------------------- 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 ... [ 7 7 12 ] fc3-r2q-transformation over three atoms: True --------------------------- Phonon calculations ---------------------------- Use NAC by Gonze et al. (no real space sum in current implementation) PRB 50, 13035(R) (1994), PRB 55, 10355 (1997) G-cutoff distance: 0.71, Number of G-points: 297, Lambda: 0.12 Running harmonic phonon calculations... -------------------- Lattice thermal conductivity (RTA) -------------------- ======================= Grid point 0 (1/70) ======================= q-point: ( 0.00 0.00 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 5.83e-04 5.83e-04 5.83e-04 5.83e-04 1.64e-04 1.64e-04 3.39e-05 Number of triplets: 70 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 2.359 ( 0.000 0.000 0.000) 0.000 2.359 ( 0.000 0.000 0.000) 0.000 2.505 ( 0.000 0.000 0.000) 0.000 2.505 ( 0.000 0.000 0.000) 0.000 2.574 ( 0.000 0.000 0.000) 0.000 2.886 ( 0.000 0.000 0.000) 0.000 3.092 ( 0.000 0.000 0.000) 0.000 3.184 ( 0.000 0.000 0.000) 0.000 3.184 ( 0.000 0.000 0.000) 0.000 3.574 ( 0.000 0.000 0.000) 0.000 4.838 ( 0.000 0.000 0.000) 0.000 5.517 ( 0.000 0.000 0.000) 0.000 5.517 ( 0.000 0.000 0.000) 0.000 5.629 ( 0.000 0.000 0.000) 0.000 9.325 ( 0.000 0.000 0.000) 0.000 9.770 ( 0.000 0.000 0.000) 0.000 9.770 ( 0.000 0.000 0.000) 0.000 10.042 ( 0.000 0.000 0.000) 0.000 ======================= Grid point 1 (2/70) ======================= q-point: ( 0.14 0.00 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 5.83e-04 5.83e-04 5.83e-04 5.83e-04 1.64e-04 1.64e-04 3.39e-05 Number of triplets: 112 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.287 ( 13.899 0.000 0.000) 13.899 0.306 ( 14.985 0.000 0.000) 14.985 0.593 ( 27.717 0.000 0.000) 27.717 2.170 ( -14.939 0.000 0.000) 14.939 2.299 ( -11.101 0.000 0.000) 11.101 2.346 ( -1.192 0.000 0.000) 1.192 2.748 ( 7.491 0.000 0.000) 7.491 2.916 ( 0.541 0.000 0.000) 0.541 2.939 ( 2.152 0.000 0.000) 2.152 3.203 ( 10.339 0.000 0.000) 10.339 3.242 ( 5.893 0.000 0.000) 5.893 3.580 ( 0.529 0.000 0.000) 0.529 3.580 ( -4.220 0.000 0.000) 4.220 4.815 ( -2.220 0.000 0.000) 2.220 5.486 ( -2.826 0.000 0.000) 2.826 5.625 ( -0.229 0.000 0.000) 0.229 5.683 ( 0.713 0.000 0.000) 0.713 9.331 ( 0.587 0.000 0.000) 0.587 9.737 ( -3.097 0.000 0.000) 3.097 10.011 ( -0.652 0.000 0.000) 0.652 10.047 ( 0.417 0.000 0.000) 0.417 ======================= Grid point 2 (3/70) ======================= q-point: ( 0.29 0.00 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 5.83e-04 5.83e-04 5.83e-04 5.83e-04 1.64e-04 1.64e-04 3.39e-05 Number of triplets: 112 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.558 ( 12.005 0.000 0.000) 12.005 0.613 ( 14.785 0.000 0.000) 14.785 1.107 ( 21.469 0.000 0.000) 21.469 1.836 ( -16.564 0.000 0.000) 16.564 2.089 ( -9.006 0.000 0.000) 9.006 2.317 ( -1.467 0.000 0.000) 1.467 2.842 ( 2.183 0.000 0.000) 2.183 2.930 ( 0.679 0.000 0.000) 0.679 2.961 ( 0.406 0.000 0.000) 0.406 3.408 ( 9.016 0.000 0.000) 9.016 3.436 ( 10.770 0.000 0.000) 10.770 3.465 ( -6.460 0.000 0.000) 6.460 3.593 ( 0.633 0.000 0.000) 0.633 4.755 ( -3.304 0.000 0.000) 3.304 5.412 ( -3.967 0.000 0.000) 3.967 5.623 ( 0.116 0.000 0.000) 0.116 5.696 ( 0.531 0.000 0.000) 0.531 9.353 ( 1.651 0.000 0.000) 1.651 9.653 ( -4.789 0.000 0.000) 4.789 9.998 ( -0.587 0.000 0.000) 0.587 10.055 ( 0.298 0.000 0.000) 0.298 ======================= Grid point 3 (4/70) ======================= q-point: ( 0.43 0.00 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 5.83e-04 5.83e-04 5.83e-04 5.83e-04 1.64e-04 1.64e-04 3.39e-05 Number of triplets: 112 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.746 ( 5.305 0.000 0.000) 5.305 0.884 ( 9.794 0.000 0.000) 9.794 1.429 ( 8.693 0.000 0.000) 8.693 1.537 ( -10.575 0.000 0.000) 10.575 1.949 ( -3.977 0.000 0.000) 3.977 2.293 ( -0.647 0.000 0.000) 0.647 2.863 ( 0.321 0.000 0.000) 0.321 2.941 ( 0.314 0.000 0.000) 0.314 2.965 ( 0.071 0.000 0.000) 0.071 3.351 ( -3.561 0.000 0.000) 3.561 3.555 ( 4.208 0.000 0.000) 4.208 3.601 ( 4.499 0.000 0.000) 4.499 3.603 ( 0.273 0.000 0.000) 0.273 4.697 ( -1.768 0.000 0.000) 1.768 5.346 ( -1.981 0.000 0.000) 1.981 5.627 ( 0.149 0.000 0.000) 0.149 5.703 ( 0.153 0.000 0.000) 0.153 9.395 ( 1.953 0.000 0.000) 1.953 9.561 ( -3.353 0.000 0.000) 3.353 9.989 ( -0.230 0.000 0.000) 0.230 10.059 ( 0.103 0.000 0.000) 0.103 ======================= Grid point 8 (5/70) ======================= q-point: ( 0.14 0.14 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 5.83e-04 5.83e-04 5.83e-04 5.83e-04 1.64e-04 1.64e-04 3.39e-05 Number of triplets: 112 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.425 ( 10.117 10.117 0.000) 14.308 0.538 ( 12.415 12.415 0.000) 17.558 0.743 ( 16.786 16.786 0.000) 23.739 2.133 ( -9.030 -9.030 0.000) 12.770 2.163 ( -9.514 -9.514 0.000) 13.454 2.183 ( -6.887 -6.887 0.000) 9.739 2.727 ( -1.436 -1.436 0.000) 2.030 2.999 ( 4.239 4.239 0.000) 5.995 3.058 ( 6.635 6.635 0.000) 9.383 3.244 ( 4.995 4.995 0.000) 7.065 3.248 ( 5.756 5.756 0.000) 8.141 3.586 ( 0.535 0.535 0.000) 0.757 3.645 ( 1.176 1.176 0.000) 1.663 4.791 ( -2.267 -2.267 0.000) 3.205 5.479 ( -1.752 -1.752 0.000) 2.477 5.621 ( -0.596 -0.596 0.000) 0.842 5.648 ( -1.332 -1.332 0.000) 1.884 9.337 ( 0.661 0.661 0.000) 0.935 9.758 ( -0.568 -0.568 0.000) 0.803 9.970 ( -2.021 -2.021 0.000) 2.858 10.034 ( -0.698 -0.698 0.000) 0.987 ======================= Grid point 9 (6/70) ======================= q-point: ( 0.29 0.14 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 5.83e-04 5.83e-04 5.83e-04 5.83e-04 1.64e-04 1.64e-04 3.39e-05 Number of triplets: 175 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.669 ( 12.924 5.382 0.000) 14.000 0.756 ( 10.437 14.036 0.000) 17.492 1.136 ( 17.222 4.360 0.000) 17.765 1.820 ( -16.367 -1.597 0.000) 16.444 1.976 ( -7.935 -9.091 0.000) 12.067 2.138 ( -1.393 -13.965 0.000) 14.034 2.692 ( -1.864 -10.605 0.000) 10.768 3.053 ( 1.655 9.693 0.000) 9.833 3.121 ( 0.885 12.195 0.000) 12.227 3.422 ( 9.886 3.508 0.000) 10.490 3.437 ( 10.212 0.182 0.000) 10.213 3.599 ( 0.657 0.550 0.000) 0.857 3.614 ( -3.105 8.580 0.000) 9.125 4.729 ( -3.391 -2.405 0.000) 4.157 5.413 ( -3.999 -0.210 0.000) 4.004 5.603 ( -0.711 -1.843 0.000) 1.975 5.645 ( 0.297 -4.244 0.000) 4.255 9.361 ( 1.701 0.789 0.000) 1.875 9.690 ( -5.036 2.930 0.000) 5.826 9.962 ( 0.615 -4.266 0.000) 4.310 10.019 ( -0.754 -1.959 0.000) 2.099 ======================= Grid point 10 (7/70) ======================= q-point: ( 0.43 0.14 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 5.83e-04 5.83e-04 5.83e-04 5.83e-04 1.64e-04 1.64e-04 3.39e-05 Number of triplets: 175 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.917 ( 9.337 3.298 0.000) 9.902 0.945 ( 6.322 15.857 0.000) 17.071 1.358 ( 3.967 -5.412 0.000) 6.710 1.523 ( -10.588 -1.244 0.000) 10.661 1.874 ( -1.656 -6.202 0.000) 6.419 2.116 ( -0.594 -14.057 0.000) 14.069 2.659 ( -1.031 -14.149 0.000) 14.187 3.076 ( 0.594 11.304 0.000) 11.319 3.129 ( 0.092 12.735 0.000) 12.735 3.538 ( -1.004 12.230 0.000) 12.271 3.594 ( 3.436 -0.310 0.000) 3.450 3.595 ( 3.433 4.102 0.000) 5.349 3.613 ( 1.315 0.586 0.000) 1.440 4.670 ( -1.828 -2.575 0.000) 3.158 5.344 ( -2.075 -0.159 0.000) 2.081 5.595 ( -0.140 -3.004 0.000) 3.007 5.649 ( 0.086 -4.836 0.000) 4.837 9.403 ( 1.931 0.828 0.000) 2.101 9.592 ( -3.551 2.736 0.000) 4.483 9.976 ( 0.587 -1.826 0.000) 1.918 10.005 ( -0.530 -4.290 0.000) 4.323 ======================= Grid point 16 (8/70) ======================= q-point: ( 0.29 0.29 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 5.83e-04 5.83e-04 5.83e-04 5.83e-04 1.64e-04 1.64e-04 3.39e-05 Number of triplets: 112 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.823 ( 9.247 9.247 0.000) 13.077 0.977 ( 8.110 8.110 0.000) 11.469 1.324 ( 11.026 11.026 0.000) 15.593 1.738 ( -9.270 -9.270 0.000) 13.109 1.786 ( -7.935 -7.935 0.000) 11.222 1.870 ( -8.033 -8.033 0.000) 11.361 2.501 ( -7.402 -7.402 0.000) 10.468 3.232 ( 6.476 6.476 0.000) 9.158 3.346 ( 6.860 6.860 0.000) 9.702 3.467 ( 4.450 4.450 0.000) 6.293 3.547 ( 7.981 7.981 0.000) 11.286 3.612 ( 0.654 0.654 0.000) 0.926 3.737 ( 3.316 3.316 0.000) 4.690 4.664 ( -3.656 -3.656 0.000) 5.170 5.389 ( -2.285 -2.285 0.000) 3.231 5.559 ( -2.910 -2.910 0.000) 4.115 5.561 ( -2.409 -2.409 0.000) 3.407 9.387 ( 1.808 1.808 0.000) 2.557 9.730 ( -0.705 -0.705 0.000) 0.996 9.861 ( -3.190 -3.190 0.000) 4.511 9.989 ( -1.335 -1.335 0.000) 1.887 ======================= Grid point 17 (9/70) ======================= q-point: ( 0.43 0.29 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 5.83e-04 5.83e-04 5.83e-04 5.83e-04 1.64e-04 1.64e-04 3.39e-05 Number of triplets: 175 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.020 ( 8.314 6.735 0.000) 10.699 1.147 ( 8.105 -1.294 0.000) 8.207 1.391 ( -4.840 12.891 0.000) 13.769 1.491 ( -10.265 -1.718 0.000) 10.408 1.738 ( 2.415 -6.328 0.000) 6.774 1.805 ( -0.981 -15.253 0.000) 15.285 2.395 ( -2.817 -10.798 0.000) 11.159 3.314 ( 1.836 10.098 0.000) 10.263 3.394 ( 0.383 11.938 0.000) 11.944 3.589 ( 3.944 -0.129 0.000) 3.946 3.625 ( 0.688 0.495 0.000) 0.847 3.691 ( 4.464 6.010 0.000) 7.486 3.768 ( 0.241 8.226 0.000) 8.229 4.599 ( -2.017 -3.997 0.000) 4.477 5.338 ( -1.824 -0.445 0.000) 1.878 5.516 ( -1.019 -4.304 0.000) 4.423 5.533 ( -0.640 -5.645 0.000) 5.681 9.430 ( 1.886 1.848 0.000) 2.641 9.658 ( -3.574 3.377 0.000) 4.917 9.858 ( 0.985 -7.368 0.000) 7.434 9.964 ( -0.875 -1.240 0.000) 1.518 ======================= Grid point 24 (10/70) ======================= q-point: ( 0.43 0.43 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 5.83e-04 5.83e-04 5.83e-04 5.83e-04 1.64e-04 1.64e-04 3.39e-05 Number of triplets: 112 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.102 ( -1.261 -1.261 0.000) 1.783 1.184 ( 8.348 8.348 0.000) 11.806 1.446 ( -4.141 -4.141 0.000) 5.856 1.538 ( -8.061 -8.061 0.000) 11.399 1.626 ( 3.648 3.648 0.000) 5.159 1.646 ( 0.962 0.962 0.000) 1.360 2.234 ( -4.487 -4.487 0.000) 6.345 3.452 ( 3.239 3.239 0.000) 4.581 3.572 ( 3.440 3.440 0.000) 4.865 3.593 ( 1.583 1.583 0.000) 2.239 3.632 ( 0.257 0.257 0.000) 0.363 3.801 ( 3.593 3.593 0.000) 5.081 3.877 ( 2.532 2.532 0.000) 3.581 4.528 ( -2.277 -2.277 0.000) 3.220 5.328 ( -0.419 -0.419 0.000) 0.593 5.442 ( -2.062 -2.062 0.000) 2.916 5.448 ( -2.395 -2.395 0.000) 3.387 9.475 ( 1.968 1.968 0.000) 2.783 9.707 ( -0.315 -0.315 0.000) 0.446 9.733 ( -2.492 -2.492 0.000) 3.524 9.942 ( -0.724 -0.724 0.000) 1.024 ======================= Grid point 49 (11/70) ======================= q-point: ( 0.00 0.00 0.08) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 5.83e-04 5.83e-04 5.83e-04 5.83e-04 1.64e-04 1.64e-04 3.39e-05 Number of triplets: 60 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.292 ( 0.000 0.000 14.292) 14.292 0.292 ( 0.000 0.000 14.292) 14.292 0.521 ( -0.000 -0.000 24.850) 24.850 2.323 ( 0.000 0.000 -3.698) 3.698 2.323 ( 0.000 0.000 -3.698) 3.698 2.508 ( -0.000 -0.000 0.324) 0.324 2.508 ( -0.000 -0.000 0.324) 0.324 2.569 ( -0.000 -0.000 -0.540) 0.540 3.110 ( 0.000 0.000 1.740) 1.740 3.207 ( 0.000 0.000 2.409) 2.409 3.207 ( 0.000 0.000 2.409) 2.409 3.393 ( -0.000 -0.000 3.992) 3.992 3.602 ( 0.000 0.000 2.680) 2.680 5.507 ( -0.000 0.000 -0.959) 0.959 5.507 ( 0.000 0.000 -0.959) 0.959 5.540 ( 0.000 0.000 -1.894) 1.894 5.629 ( -0.000 -0.000 0.110) 0.110 9.325 ( 0.000 0.000 -0.094) 0.094 9.764 ( 0.000 0.000 -0.546) 0.546 9.764 ( 0.000 0.000 -0.546) 0.546 10.039 ( -0.000 0.000 -0.235) 0.235 ======================= Grid point 50 (12/70) ======================= q-point: ( 0.14 0.00 0.08) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 5.83e-04 5.83e-04 5.83e-04 5.83e-04 1.64e-04 1.64e-04 3.39e-05 Number of triplets: 168 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.400 ( 9.013 0.000 9.490) 13.087 0.452 ( 10.587 0.000 10.818) 15.136 0.755 ( 19.567 0.000 14.414) 24.303 2.173 ( -12.903 0.000 -0.578) 12.916 2.259 ( -7.741 0.000 -3.616) 8.544 2.356 ( -4.098 0.000 0.663) 4.151 2.710 ( 10.519 0.000 -8.004) 13.218 2.757 ( 8.674 0.000 0.721) 8.704 3.065 ( -5.731 0.000 4.527) 7.303 3.202 ( 8.176 0.000 0.540) 8.194 3.245 ( 4.013 0.000 0.525) 4.048 3.564 ( 5.604 0.000 1.294) 5.752 3.612 ( 0.994 0.000 3.106) 3.261 5.087 ( -18.008 0.000 14.546) 23.149 5.477 ( -2.803 0.000 -0.934) 2.954 5.616 ( 0.232 0.000 -2.260) 2.272 5.635 ( 0.815 0.000 -2.446) 2.579 9.330 ( 0.586 0.000 -0.095) 0.594 9.732 ( -3.059 0.000 -0.506) 3.100 9.905 ( 5.908 0.000 -6.476) 8.766 10.037 ( -0.096 0.000 -0.339) 0.352 ======================= Grid point 51 (13/70) ======================= q-point: ( 0.29 0.00 0.08) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 5.83e-04 5.83e-04 5.83e-04 5.83e-04 1.64e-04 1.64e-04 3.39e-05 Number of triplets: 168 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.605 ( 9.863 0.000 4.386) 10.795 0.690 ( 12.455 0.000 6.842) 14.210 1.156 ( 16.628 0.000 4.744) 17.291 1.886 ( -13.236 0.000 4.355) 13.934 2.082 ( -8.022 0.000 -0.757) 8.058 2.307 ( -1.772 0.000 -0.985) 2.027 2.848 ( 3.877 0.000 -5.756) 6.940 2.873 ( 2.814 0.000 2.916) 4.053 2.984 ( -2.828 0.000 1.185) 3.066 3.369 ( 7.098 0.000 -3.274) 7.816 3.376 ( 6.369 0.000 -0.743) 6.412 3.601 ( 0.576 0.000 7.433) 7.455 3.640 ( 1.677 0.000 4.179) 4.503 4.840 ( -7.847 0.000 7.049) 10.548 5.403 ( -3.926 0.000 -0.864) 4.020 5.616 ( 0.007 0.000 -0.866) 0.866 5.649 ( 0.479 0.000 -4.159) 4.186 9.352 ( 1.645 0.000 -0.101) 1.648 9.649 ( -4.737 0.000 -0.411) 4.755 9.970 ( 1.321 0.000 -2.808) 3.103 10.038 ( 0.108 0.000 -1.078) 1.084 ======================= Grid point 52 (14/70) ======================= q-point: ( 0.43 0.00 0.08) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 5.83e-04 5.83e-04 5.83e-04 5.83e-04 1.64e-04 1.64e-04 3.39e-05 Number of triplets: 168 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.762 ( 4.506 0.000 1.621) 4.788 0.936 ( 9.761 0.000 4.656) 10.815 1.315 ( -1.848 0.000 -5.009) 5.339 1.728 ( -1.004 0.000 12.542) 12.582 1.958 ( -3.465 0.000 0.931) 3.588 2.280 ( -0.733 0.000 -1.439) 1.615 2.896 ( 1.067 0.000 -5.028) 5.140 2.900 ( 0.400 0.000 3.610) 3.632 2.940 ( -1.302 0.000 -0.729) 1.492 3.412 ( -0.875 0.000 5.228) 5.301 3.481 ( 2.960 0.000 -5.050) 5.854 3.653 ( 2.829 0.000 4.546) 5.354 3.675 ( 1.338 0.000 4.893) 5.072 4.731 ( -2.769 0.000 3.097) 4.155 5.337 ( -1.955 0.000 -0.786) 2.107 5.617 ( 0.064 0.000 -0.916) 0.918 5.655 ( 0.134 0.000 -4.484) 4.486 9.394 ( 1.950 0.000 -0.114) 1.953 9.558 ( -3.329 0.000 -0.325) 3.344 9.982 ( 0.200 0.000 -0.635) 0.666 10.040 ( 0.092 0.000 -1.740) 1.742 ======================= Grid point 57 (15/70) ======================= q-point: ( 0.14 0.14 0.08) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 5.83e-04 5.83e-04 5.83e-04 5.83e-04 1.64e-04 1.64e-04 3.39e-05 Number of triplets: 168 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.519 ( 8.599 8.599 7.728) 14.409 0.609 ( 10.809 10.809 6.526) 16.621 0.873 ( 12.638 12.638 11.770) 21.400 2.074 ( -9.349 -9.349 -3.800) 13.757 2.207 ( -5.506 -5.506 1.374) 7.906 2.212 ( -8.075 -8.075 2.863) 11.773 2.752 ( -0.398 -0.398 2.253) 2.323 2.860 ( 8.643 8.643 -7.982) 14.598 3.105 ( 1.704 1.704 1.166) 2.677 3.235 ( 4.481 4.481 -0.494) 6.356 3.271 ( 5.366 5.366 1.971) 7.841 3.610 ( 1.273 1.273 2.520) 3.097 3.662 ( 3.850 3.850 2.471) 5.979 4.959 ( -9.024 -9.024 11.686) 17.304 5.468 ( -1.781 -1.781 -1.069) 2.736 5.603 ( -0.911 -0.911 -4.000) 4.203 5.618 ( -0.764 -0.764 -0.284) 1.116 9.336 ( 0.648 0.648 -0.121) 0.924 9.752 ( -0.573 -0.573 -0.551) 0.980 9.898 ( 0.420 0.420 -5.314) 5.347 10.031 ( -0.592 -0.592 -0.276) 0.881 ======================= Grid point 58 (16/70) ======================= q-point: ( 0.29 0.14 0.08) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 5.83e-04 5.83e-04 5.83e-04 5.83e-04 1.64e-04 1.64e-04 3.39e-05 Number of triplets: 294 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.730 ( 11.263 6.248 4.952) 13.799 0.802 ( 9.021 12.314 4.667) 15.963 1.185 ( 13.383 4.005 4.664) 14.727 1.847 ( -10.946 -3.993 1.844) 11.797 1.998 ( -9.024 -6.479 2.727) 11.439 2.157 ( -2.134 -11.507 1.651) 11.819 2.730 ( -1.558 -10.040 3.673) 10.804 2.984 ( 3.805 9.388 -5.606) 11.577 3.108 ( -0.718 10.095 -1.787) 10.277 3.388 ( 8.495 4.145 -2.497) 9.777 3.438 ( 8.878 2.316 0.091) 9.176 3.637 ( 1.373 1.473 4.341) 4.785 3.690 ( -0.646 5.237 5.354) 7.517 4.796 ( -6.507 -3.922 5.685) 9.489 5.403 ( -3.916 -0.295 -0.997) 4.052 5.591 ( -0.389 -2.442 -1.820) 3.070 5.609 ( -0.124 -3.062 -2.534) 3.976 9.360 ( 1.692 0.755 -0.142) 1.858 9.684 ( -4.974 2.833 -0.602) 5.756 9.930 ( 1.942 -4.022 -2.823) 5.283 10.015 ( -0.897 -1.503 -0.350) 1.785 ======================= Grid point 59 (17/70) ======================= q-point: ( 0.43 0.14 0.08) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 5.83e-04 5.83e-04 5.83e-04 5.83e-04 1.64e-04 1.64e-04 3.39e-05 Number of triplets: 294 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.931 ( 6.085 9.864 0.965) 11.630 0.989 ( 8.793 8.451 4.347) 12.948 1.281 ( -3.791 -2.059 -3.109) 5.318 1.705 ( -2.719 -2.137 13.183) 13.629 1.882 ( -1.697 -6.417 0.901) 6.699 2.123 ( -1.014 -12.271 0.589) 12.327 2.700 ( -1.022 -13.614 3.918) 14.203 3.037 ( 1.571 9.607 -3.658) 10.399 3.088 ( -0.950 12.513 -3.734) 13.092 3.519 ( 3.425 4.315 -3.760) 6.670 3.561 ( 2.122 8.422 1.659) 8.843 3.659 ( 0.791 1.432 5.054) 5.312 3.689 ( 1.091 1.333 4.929) 5.221 4.699 ( -2.602 -2.985 2.682) 4.782 5.336 ( -2.018 -0.195 -0.825) 2.189 5.586 ( -0.136 -2.956 -0.887) 3.089 5.609 ( 0.009 -4.111 -3.718) 5.543 9.402 ( 1.922 0.785 -0.162) 2.082 9.587 ( -3.494 2.633 -0.446) 4.397 9.965 ( 1.459 -2.754 -1.203) 3.341 9.995 ( -1.096 -3.063 -0.858) 3.364 ======================= Grid point 65 (18/70) ======================= q-point: ( 0.29 0.29 0.08) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 5.83e-04 5.83e-04 5.83e-04 5.83e-04 1.64e-04 1.64e-04 3.39e-05 Number of triplets: 168 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.884 ( 8.779 8.779 5.143) 13.439 1.011 ( 7.589 7.589 3.295) 11.227 1.353 ( 9.573 9.573 2.789) 13.823 1.726 ( -6.027 -6.027 -0.035) 8.524 1.861 ( -8.818 -8.818 5.956) 13.820 1.933 ( -7.271 -7.271 5.995) 11.903 2.543 ( -7.432 -7.432 4.186) 11.313 3.148 ( 5.853 5.853 -6.973) 10.823 3.304 ( 6.706 6.706 -5.013) 10.727 3.492 ( 4.708 4.708 2.223) 7.019 3.524 ( 7.759 7.759 -2.259) 11.203 3.666 ( 1.650 1.650 5.065) 5.577 3.775 ( 2.051 2.051 3.448) 4.506 4.700 ( -4.841 -4.841 3.270) 7.587 5.378 ( -2.265 -2.265 -1.098) 3.386 5.531 ( -2.408 -2.408 -2.538) 4.247 5.552 ( -2.434 -2.434 -0.727) 3.519 9.385 ( 1.786 1.786 -0.198) 2.533 9.723 ( -0.730 -0.730 -0.612) 1.200 9.840 ( -2.588 -2.588 -1.922) 4.133 9.986 ( -1.372 -1.372 -0.243) 1.955 ======================= Grid point 66 (19/70) ======================= q-point: ( 0.43 0.29 0.08) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 5.83e-04 5.83e-04 5.83e-04 5.83e-04 1.64e-04 1.64e-04 3.39e-05 Number of triplets: 294 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.062 ( 7.322 6.867 3.568) 10.654 1.152 ( 5.151 1.026 1.400) 5.436 1.389 ( -4.196 13.565 0.775) 14.221 1.642 ( -7.186 -4.176 12.243) 14.798 1.744 ( 3.658 -5.984 1.039) 7.090 1.857 ( -1.992 -12.566 4.984) 13.664 2.436 ( -2.854 -11.111 4.099) 12.182 3.225 ( 1.833 7.426 -7.651) 10.819 3.363 ( 0.599 13.033 -3.903) 13.618 3.620 ( 5.459 0.418 2.352) 5.959 3.639 ( 2.440 6.484 -1.314) 7.051 3.714 ( 2.615 1.781 4.430) 5.444 3.771 ( -1.827 5.118 0.955) 5.518 4.621 ( -2.303 -4.203 2.035) 5.207 5.328 ( -1.750 -0.523 -0.947) 2.057 5.505 ( -0.355 -4.510 -1.462) 4.755 5.514 ( -1.170 -4.367 -1.254) 4.692 9.428 ( 1.877 1.830 -0.228) 2.632 9.652 ( -3.522 3.306 -0.632) 4.871 9.846 ( 1.168 -7.084 -1.159) 7.272 9.961 ( -0.914 -1.249 -0.324) 1.581 ======================= Grid point 73 (20/70) ======================= q-point: ( 0.43 0.43 0.08) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 5.83e-04 5.83e-04 5.83e-04 5.83e-04 1.64e-04 1.64e-04 3.39e-05 Number of triplets: 168 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.164 ( 0.891 0.891 6.133) 6.261 1.224 ( 7.473 7.473 3.040) 10.996 1.538 ( -5.583 -5.583 6.626) 10.308 1.549 ( -3.041 -3.041 0.289) 4.310 1.677 ( 2.144 2.144 4.879) 5.744 1.701 ( -0.753 -0.753 8.431) 8.498 2.267 ( -4.752 -4.752 3.368) 7.517 3.323 ( 2.284 2.284 -10.008) 10.516 3.577 ( 5.527 5.527 -1.197) 7.907 3.626 ( 1.710 1.710 3.026) 3.873 3.730 ( 1.068 1.068 7.026) 7.187 3.773 ( 3.530 3.530 -2.805) 5.726 3.813 ( -0.664 -0.664 -4.879) 4.969 4.551 ( -2.044 -2.044 2.173) 3.616 5.316 ( -0.503 -0.503 -1.153) 1.355 5.435 ( -1.667 -1.667 -0.590) 2.431 5.443 ( -2.227 -2.227 -0.412) 3.176 9.472 ( 1.982 1.982 -0.226) 2.813 9.700 ( -0.333 -0.333 -0.709) 0.851 9.724 ( -2.399 -2.399 -0.796) 3.485 9.938 ( -0.733 -0.733 -0.349) 1.094 ======================= Grid point 98 (21/70) ======================= q-point: ( 0.00 0.00 0.17) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 5.83e-04 5.83e-04 5.83e-04 5.83e-04 1.64e-04 1.64e-04 3.39e-05 Number of triplets: 70 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.565 ( 0.000 0.000 12.830) 12.830 0.565 ( -0.000 -0.000 12.830) 12.830 0.972 ( 0.000 0.000 19.808) 19.808 2.207 ( 0.000 0.000 -7.918) 7.918 2.207 ( 0.000 0.000 -7.918) 7.918 2.517 ( -0.000 -0.000 0.626) 0.626 2.517 ( 0.000 0.000 0.626) 0.626 2.554 ( -0.000 0.000 -0.941) 0.941 3.154 ( 0.000 0.000 2.434) 2.434 3.281 ( 0.000 0.000 4.892) 4.892 3.281 ( -0.000 -0.000 4.892) 4.892 3.518 ( 0.000 0.000 8.587) 8.587 3.675 ( 0.000 0.000 4.390) 4.390 5.480 ( 0.000 0.000 -1.699) 1.699 5.480 ( 0.000 0.000 -1.699) 1.699 5.481 ( -0.000 -0.000 -4.079) 4.079 5.635 ( 0.000 0.000 0.444) 0.444 9.322 ( -0.000 0.000 -0.163) 0.163 9.749 ( 0.000 0.000 -0.921) 0.921 9.749 ( 0.000 0.000 -0.921) 0.921 10.033 ( 0.000 0.000 -0.382) 0.382 ======================= Grid point 99 (22/70) ======================= q-point: ( 0.14 0.00 0.17) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 5.83e-04 5.83e-04 5.83e-04 5.83e-04 1.64e-04 1.64e-04 3.39e-05 Number of triplets: 172 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.611 ( 4.211 0.000 10.819) 11.610 0.675 ( 8.302 0.000 11.195) 13.937 1.072 ( 9.304 0.000 15.428) 18.016 2.124 ( -7.275 0.000 -4.424) 8.515 2.156 ( -4.567 0.000 -6.712) 8.118 2.370 ( -5.679 0.000 0.804) 5.736 2.612 ( 7.193 0.000 -2.643) 7.663 2.764 ( 10.939 0.000 -0.420) 10.947 3.159 ( -7.094 0.000 5.196) 8.793 3.231 ( 6.296 0.000 2.281) 6.697 3.277 ( -0.049 0.000 2.901) 2.902 3.643 ( 7.304 0.000 6.309) 9.651 3.695 ( 1.862 0.000 4.928) 5.268 5.260 ( -14.767 0.000 3.634) 15.208 5.450 ( -2.730 0.000 -1.648) 3.189 5.525 ( 0.890 0.000 -4.878) 4.959 5.626 ( -0.719 0.000 0.147) 0.734 9.327 ( 0.583 0.000 -0.164) 0.606 9.718 ( -2.958 0.000 -0.854) 3.078 9.814 ( 4.848 0.000 -3.039) 5.722 10.030 ( -0.272 0.000 -0.416) 0.497 ======================= Grid point 100 (23/70) ======================= q-point: ( 0.29 0.00 0.17) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 5.83e-04 5.83e-04 5.83e-04 5.83e-04 1.64e-04 1.64e-04 3.39e-05 Number of triplets: 172 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.718 ( 5.603 0.000 6.544) 8.615 0.852 ( 8.951 0.000 8.830) 12.573 1.272 ( 6.921 0.000 5.978) 9.145 1.978 ( -4.747 0.000 4.088) 6.264 2.054 ( -4.590 0.000 -2.277) 5.123 2.283 ( -3.256 0.000 -1.097) 3.436 2.738 ( 4.322 0.000 -4.780) 6.444 2.942 ( 5.652 0.000 3.261) 6.525 3.025 ( -5.564 0.000 3.405) 6.523 3.301 ( 2.766 0.000 -2.799) 3.935 3.395 ( 8.358 0.000 1.897) 8.570 3.741 ( 2.091 0.000 6.728) 7.046 3.742 ( 2.453 0.000 5.712) 6.216 4.972 ( -11.903 0.000 4.972) 12.900 5.379 ( -3.800 0.000 -1.507) 4.088 5.539 ( 0.551 0.000 -5.261) 5.290 5.610 ( -0.809 0.000 -0.522) 0.963 9.349 ( 1.631 0.000 -0.174) 1.640 9.637 ( -4.597 0.000 -0.694) 4.649 9.904 ( 3.595 0.000 -3.253) 4.848 10.021 ( -0.666 0.000 -0.690) 0.958 ======================= Grid point 101 (24/70) ======================= q-point: ( 0.43 0.00 0.17) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 5.83e-04 5.83e-04 5.83e-04 5.83e-04 1.64e-04 1.64e-04 3.39e-05 Number of triplets: 172 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.810 ( 2.644 0.000 3.071) 4.053 1.044 ( 9.147 0.000 5.720) 10.788 1.268 ( -5.987 0.000 0.107) 5.987 1.973 ( 2.312 0.000 11.077) 11.316 1.987 ( -1.763 0.000 1.875) 2.574 2.234 ( -1.326 0.000 -3.081) 3.354 2.783 ( 0.424 0.000 -5.502) 5.519 2.943 ( -1.995 0.000 1.454) 2.469 3.001 ( 0.907 0.000 6.178) 6.245 3.365 ( 2.218 0.000 -6.564) 6.928 3.529 ( 3.805 0.000 5.877) 7.001 3.752 ( -0.207 0.000 4.778) 4.783 3.784 ( 1.286 0.000 5.857) 5.996 4.801 ( -4.385 0.000 3.244) 5.455 5.316 ( -1.879 0.000 -1.354) 2.316 5.547 ( 0.195 0.000 -5.476) 5.479 5.597 ( -0.316 0.000 -1.007) 1.056 9.391 ( 1.940 0.000 -0.194) 1.950 9.549 ( -3.263 0.000 -0.551) 3.309 9.962 ( 2.034 0.000 -1.605) 2.591 10.002 ( -1.129 0.000 -1.681) 2.024 ======================= Grid point 106 (25/70) ======================= q-point: ( 0.14 0.14 0.17) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 5.83e-04 5.83e-04 5.83e-04 5.83e-04 1.64e-04 1.64e-04 3.39e-05 Number of triplets: 172 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.693 ( 5.907 5.907 9.238) 12.455 0.770 ( 8.164 8.164 8.875) 14.562 1.140 ( 6.829 6.829 13.208) 16.362 1.991 ( -7.698 -7.698 -4.495) 11.778 2.198 ( -1.137 -1.137 -2.886) 3.304 2.268 ( -6.351 -6.351 2.819) 9.414 2.729 ( 7.469 7.469 -5.181) 11.765 2.799 ( 2.820 2.820 1.932) 4.432 3.133 ( -2.814 -2.814 2.643) 4.777 3.232 ( 2.069 2.069 0.539) 2.975 3.322 ( 4.681 4.681 2.941) 7.244 3.690 ( 2.710 2.710 5.381) 6.607 3.744 ( 4.239 4.239 5.386) 8.059 5.133 ( -10.572 -10.572 4.979) 15.759 5.438 ( -1.895 -1.895 -1.901) 3.286 5.512 ( -0.477 -0.477 -4.516) 4.566 5.614 ( -1.119 -1.119 -0.029) 1.582 9.333 ( 0.618 0.618 -0.183) 0.893 9.737 ( -0.590 -0.590 -0.936) 1.254 9.808 ( 1.122 1.122 -3.492) 3.835 10.024 ( -0.572 -0.572 -0.397) 0.902 ======================= Grid point 107 (26/70) ======================= q-point: ( 0.29 0.14 0.17) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 5.83e-04 5.83e-04 5.83e-04 5.83e-04 1.64e-04 1.64e-04 3.39e-05 Number of triplets: 295 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.833 ( 7.339 7.760 5.307) 11.926 0.931 ( 7.368 8.077 7.522) 13.270 1.300 ( 5.459 3.479 6.020) 8.840 1.869 ( -2.474 -7.123 0.439) 7.553 2.086 ( -6.864 -0.376 5.191) 8.614 2.191 ( -2.797 -6.528 1.422) 7.243 2.813 ( 0.169 -2.635 1.601) 3.088 2.874 ( 4.459 2.477 -2.485) 5.674 3.068 ( -3.104 3.512 -1.120) 4.820 3.324 ( 5.875 4.260 -3.545) 8.077 3.460 ( 8.135 3.912 1.797) 9.204 3.746 ( 2.746 1.522 6.182) 6.934 3.803 ( 0.712 3.930 5.832) 7.068 4.908 ( -9.938 -5.694 4.483) 12.300 5.375 ( -3.657 -0.604 -1.760) 4.103 5.513 ( 0.306 -2.135 -4.369) 4.872 5.588 ( -1.261 -2.004 -0.516) 2.423 9.356 ( 1.665 0.685 -0.214) 1.813 9.667 ( -4.792 2.564 -0.962) 5.519 9.868 ( 3.391 -3.416 -3.019) 5.682 10.007 ( -1.093 -1.145 -0.462) 1.649 ======================= Grid point 108 (27/70) ======================= q-point: ( 0.43 0.14 0.17) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 5.83e-04 5.83e-04 5.83e-04 5.83e-04 1.64e-04 1.64e-04 3.39e-05 Number of triplets: 295 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.956 ( 3.556 10.697 1.538) 11.377 1.093 ( 8.544 5.354 5.566) 11.517 1.274 ( -6.686 1.763 1.975) 7.191 1.899 ( 2.102 -5.405 2.552) 6.336 1.991 ( -1.122 -1.295 12.697) 12.812 2.136 ( -2.174 -7.402 0.607) 7.738 2.794 ( -1.086 -8.637 3.805) 9.500 2.950 ( 2.996 5.052 -3.768) 6.978 3.008 ( -2.749 6.118 -3.077) 7.379 3.423 ( 2.812 5.606 -5.607) 8.413 3.619 ( 6.329 5.340 3.409) 8.955 3.765 ( -2.629 1.665 5.021) 5.908 3.802 ( 1.098 1.604 6.185) 6.483 4.761 ( -3.857 -3.624 2.998) 6.082 5.312 ( -1.859 -0.332 -1.462) 2.388 5.518 ( 0.148 -2.515 -4.481) 5.141 5.568 ( -0.509 -2.698 -0.883) 2.884 9.397 ( 1.899 0.696 -0.249) 2.038 9.575 ( -3.358 2.380 -0.726) 4.179 9.929 ( 2.385 -3.800 -2.285) 5.034 9.979 ( -1.563 -1.408 -0.649) 2.201 ======================= Grid point 114 (28/70) ======================= q-point: ( 0.29 0.29 0.17) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 5.83e-04 5.83e-04 5.83e-04 5.83e-04 1.64e-04 1.64e-04 3.39e-05 Number of triplets: 172 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.987 ( 7.637 7.637 4.582) 11.732 1.101 ( 6.892 6.892 5.434) 11.160 1.423 ( 5.868 5.868 3.559) 9.029 1.746 ( -3.059 -3.059 2.047) 4.787 2.001 ( -6.364 -6.364 7.732) 11.865 2.088 ( -3.881 -3.881 8.688) 10.276 2.664 ( -7.158 -7.158 7.618) 12.669 2.988 ( 4.246 4.246 -8.547) 10.445 3.161 ( 4.668 4.668 -8.191) 10.520 3.456 ( 7.170 7.170 -4.338) 11.029 3.546 ( 5.101 5.101 2.649) 7.685 3.790 ( 2.524 2.524 6.836) 7.711 3.859 ( 0.645 0.645 4.567) 4.658 4.773 ( -6.530 -6.530 3.402) 9.841 5.346 ( -2.248 -2.248 -2.095) 3.807 5.474 ( -1.282 -1.282 -2.779) 3.318 5.538 ( -2.499 -2.499 -0.566) 3.579 9.380 ( 1.732 1.732 -0.283) 2.466 9.706 ( -0.792 -0.792 -1.035) 1.525 9.794 ( -1.613 -1.613 -2.418) 3.325 9.980 ( -1.428 -1.428 -0.378) 2.055 ======================= Grid point 115 (29/70) ======================= q-point: ( 0.43 0.29 0.17) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 5.83e-04 5.83e-04 5.83e-04 5.83e-04 1.64e-04 1.64e-04 3.39e-05 Number of triplets: 295 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.129 ( 5.120 7.229 2.392) 9.176 1.218 ( 4.082 5.011 4.999) 8.171 1.420 ( -3.717 11.048 1.958) 11.820 1.764 ( 0.656 -7.435 2.649) 7.920 1.927 ( 1.659 -4.466 12.358) 13.245 2.007 ( -4.153 -4.102 11.120) 12.559 2.556 ( -2.968 -11.590 7.709) 14.233 3.043 ( 1.272 3.380 -10.019) 10.650 3.224 ( 1.342 12.116 -9.558) 15.491 3.569 ( 3.074 7.614 -4.972) 9.599 3.676 ( 6.920 0.912 2.772) 7.510 3.811 ( -3.986 1.323 3.140) 5.244 3.841 ( 0.954 2.000 6.825) 7.176 4.673 ( -2.689 -4.325 2.888) 5.854 5.300 ( -1.514 -0.851 -1.847) 2.535 5.461 ( -0.175 -2.629 -2.201) 3.433 5.498 ( -1.138 -3.744 -0.561) 3.953 9.422 ( 1.856 1.787 -0.329) 2.598 9.635 ( -3.387 3.109 -1.023) 4.710 9.816 ( 1.465 -6.453 -1.790) 6.855 9.953 ( -0.981 -1.276 -0.443) 1.670 ======================= Grid point 122 (30/70) ======================= q-point: ( 0.43 0.43 0.17) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 5.83e-04 5.83e-04 5.83e-04 5.83e-04 1.64e-04 1.64e-04 3.39e-05 Number of triplets: 172 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.270 ( 5.361 5.361 1.030) 7.651 1.327 ( 4.997 4.997 8.920) 11.380 1.543 ( -0.334 -0.334 -0.803) 0.931 1.618 ( -5.713 -5.713 3.298) 8.726 1.898 ( 2.505 2.505 14.920) 15.335 1.953 ( -1.760 -1.760 15.740) 15.935 2.366 ( -5.840 -5.840 6.494) 10.507 3.091 ( 1.222 1.222 -12.912) 13.028 3.435 ( 6.862 6.862 -12.675) 15.963 3.690 ( 3.338 3.338 -5.404) 7.175 3.697 ( 1.998 1.998 3.518) 4.512 3.779 ( -3.988 -3.988 1.536) 5.845 3.877 ( 1.205 1.205 7.504) 7.695 4.608 ( -1.666 -1.666 3.355) 4.100 5.282 ( -0.657 -0.657 -2.198) 2.387 5.424 ( -0.852 -0.852 -0.440) 1.283 5.435 ( -1.890 -1.890 -0.214) 2.682 9.466 ( 2.012 2.012 -0.339) 2.865 9.680 ( -0.374 -0.374 -1.176) 1.290 9.703 ( -2.194 -2.194 -1.293) 3.361 9.930 ( -0.757 -0.757 -0.485) 1.176 ======================= Grid point 147 (31/70) ======================= q-point: ( 0.00 0.00 0.25) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 5.83e-04 5.83e-04 5.83e-04 5.83e-04 1.64e-04 1.64e-04 3.39e-05 Number of triplets: 60 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.799 ( 0.000 0.000 10.468) 10.468 0.799 ( 0.000 0.000 10.468) 10.468 1.302 ( 0.000 0.000 13.172) 13.172 2.015 ( 0.000 0.000 -10.946) 10.946 2.015 ( -0.000 -0.000 -10.946) 10.946 2.532 ( -0.000 0.000 0.835) 0.835 2.532 ( 0.000 0.000 0.835) 0.835 2.533 ( 0.000 0.000 -1.096) 1.096 3.199 ( 0.000 0.000 1.940) 1.940 3.394 ( 0.000 0.000 6.052) 6.052 3.394 ( 0.000 0.000 6.052) 6.052 3.737 ( 0.000 0.000 13.134) 13.134 3.768 ( 0.000 0.000 4.697) 4.697 5.374 ( 0.000 0.000 -6.680) 6.680 5.442 ( 0.000 0.000 -2.028) 2.028 5.442 ( 0.000 0.000 -2.028) 2.028 5.648 ( 0.000 -0.000 0.916) 0.916 9.318 ( -0.000 -0.000 -0.189) 0.189 9.729 ( 0.000 0.000 -1.026) 1.026 9.729 ( 0.000 0.000 -1.026) 1.026 10.025 ( 0.000 0.000 -0.406) 0.406 ======================= Grid point 148 (32/70) ======================= q-point: ( 0.14 0.00 0.25) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 5.83e-04 5.83e-04 5.83e-04 5.83e-04 1.64e-04 1.64e-04 3.39e-05 Number of triplets: 168 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.815 ( 1.472 0.000 9.377) 9.492 0.889 ( 7.127 0.000 9.961) 12.248 1.330 ( 2.502 0.000 9.925) 10.235 1.995 ( -1.406 0.000 -9.187) 9.294 2.003 ( -0.641 0.000 -7.272) 7.300 2.391 ( -5.795 0.000 1.410) 5.965 2.582 ( 4.104 0.000 -0.711) 4.165 2.736 ( 11.113 0.000 -2.194) 11.327 3.243 ( 1.544 0.000 2.313) 2.781 3.316 ( -3.189 0.000 6.655) 7.379 3.359 ( -2.974 0.000 4.991) 5.810 3.799 ( 2.662 0.000 5.207) 5.848 3.810 ( 5.044 0.000 10.273) 11.445 5.254 ( -10.419 0.000 -3.941) 11.139 5.414 ( -2.610 0.000 -1.956) 3.262 5.447 ( 0.374 0.000 -2.617) 2.644 5.635 ( -1.204 0.000 0.696) 1.391 9.324 ( 0.580 0.000 -0.189) 0.610 9.699 ( -2.824 0.000 -0.952) 2.981 9.768 ( 3.367 0.000 -1.784) 3.810 10.021 ( -0.357 0.000 -0.444) 0.569 ======================= Grid point 149 (33/70) ======================= q-point: ( 0.29 0.00 0.25) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 5.83e-04 5.83e-04 5.83e-04 5.83e-04 1.64e-04 1.64e-04 3.39e-05 Number of triplets: 168 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.852 ( 1.882 0.000 6.587) 6.851 1.032 ( 6.399 0.000 9.013) 11.053 1.367 ( -0.362 0.000 3.108) 3.129 1.983 ( 0.688 0.000 -4.849) 4.897 2.029 ( 4.004 0.000 0.840) 4.091 2.278 ( -5.519 0.000 0.858) 5.586 2.663 ( 3.079 0.000 -2.697) 4.094 2.961 ( 10.017 0.000 -2.079) 10.231 3.130 ( -7.150 0.000 6.968) 9.984 3.292 ( -3.208 0.000 2.279) 3.935 3.432 ( 9.265 0.000 1.565) 9.396 3.859 ( 2.825 0.000 5.768) 6.423 3.879 ( 0.868 0.000 7.264) 7.315 5.014 ( -11.372 0.000 -0.876) 11.406 5.346 ( -3.600 0.000 -1.760) 4.008 5.455 ( 0.374 0.000 -2.762) 2.787 5.606 ( -1.452 0.000 0.141) 1.459 9.345 ( 1.613 0.000 -0.198) 1.625 9.622 ( -4.413 0.000 -0.775) 4.481 9.847 ( 3.924 0.000 -2.441) 4.621 10.008 ( -0.986 0.000 -0.585) 1.147 ======================= Grid point 150 (34/70) ======================= q-point: ( 0.43 0.00 0.25) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 5.83e-04 5.83e-04 5.83e-04 5.83e-04 1.64e-04 1.64e-04 3.39e-05 Number of triplets: 168 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.882 ( 0.814 0.000 4.025) 4.107 1.160 ( 6.237 0.000 5.950) 8.619 1.298 ( -5.525 0.000 2.350) 6.004 2.024 ( 2.780 0.000 1.205) 3.030 2.138 ( 4.517 0.000 4.880) 6.650 2.169 ( -4.438 0.000 -2.551) 5.119 2.693 ( 0.062 0.000 -3.299) 3.299 3.017 ( -3.141 0.000 6.113) 6.873 3.119 ( 4.799 0.000 3.322) 5.837 3.236 ( -2.052 0.000 -4.229) 4.701 3.627 ( 8.529 0.000 3.572) 9.246 3.835 ( -4.616 0.000 3.503) 5.795 3.903 ( 1.222 0.000 5.849) 5.975 4.842 ( -4.571 0.000 0.619) 4.613 5.286 ( -1.762 0.000 -1.556) 2.351 5.461 ( 0.144 0.000 -2.750) 2.754 5.583 ( -0.620 0.000 -0.378) 0.726 9.386 ( 1.930 0.000 -0.219) 1.942 9.537 ( -3.177 0.000 -0.617) 3.236 9.919 ( 2.812 0.000 -2.436) 3.720 9.980 ( -1.692 0.000 -0.690) 1.827 ======================= Grid point 155 (35/70) ======================= q-point: ( 0.14 0.14 0.25) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 5.83e-04 5.83e-04 5.83e-04 5.83e-04 1.64e-04 1.64e-04 3.39e-05 Number of triplets: 168 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.878 ( 3.529 3.529 9.005) 10.296 0.944 ( 6.086 6.086 8.132) 11.841 1.357 ( 2.466 2.466 7.911) 8.646 1.895 ( -3.970 -3.970 -4.998) 7.517 2.090 ( 3.248 3.248 -7.386) 8.698 2.329 ( -4.507 -4.507 3.323) 7.188 2.645 ( 4.463 4.463 -3.347) 7.144 2.809 ( 6.212 6.212 -1.101) 8.854 3.226 ( -5.809 -5.809 6.458) 10.450 3.260 ( 0.463 0.463 2.005) 2.109 3.386 ( 2.381 2.381 3.515) 4.868 3.814 ( 2.366 2.366 6.494) 7.306 3.873 ( 3.821 3.821 7.737) 9.437 5.155 ( -8.747 -8.747 -2.511) 12.622 5.396 ( -2.044 -2.044 -2.151) 3.603 5.441 ( -0.106 -0.106 -2.328) 2.333 5.619 ( -1.439 -1.439 0.561) 2.112 9.329 ( 0.597 0.597 -0.196) 0.867 9.716 ( -0.616 -0.616 -1.055) 1.368 9.754 ( 0.660 0.660 -2.054) 2.256 10.015 ( -0.573 -0.573 -0.443) 0.923 ======================= Grid point 156 (36/70) ======================= q-point: ( 0.29 0.14 0.25) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 5.83e-04 5.83e-04 5.83e-04 5.83e-04 1.64e-04 1.64e-04 3.39e-05 Number of triplets: 294 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.943 ( 3.084 6.702 5.562) 9.239 1.082 ( 6.309 5.053 7.338) 10.917 1.394 ( -0.322 2.922 2.918) 4.142 1.873 ( 2.297 -5.334 -0.032) 5.808 2.143 ( 2.617 5.635 -1.054) 6.301 2.233 ( -4.790 -3.538 3.918) 7.128 2.727 ( 3.037 5.012 -5.333) 7.924 2.930 ( 3.964 -3.259 2.461) 5.691 3.102 ( -5.347 -3.380 4.673) 7.865 3.269 ( 0.871 1.413 -1.164) 2.027 3.493 ( 7.804 4.020 1.177) 8.857 3.874 ( 2.773 1.924 6.394) 7.230 3.921 ( 0.157 2.637 5.893) 6.458 4.951 ( -9.737 -5.607 -0.301) 11.240 5.336 ( -3.365 -1.093 -2.044) 4.086 5.445 ( 0.300 -0.773 -2.168) 2.321 5.584 ( -1.749 -1.993 0.170) 2.657 9.351 ( 1.632 0.633 -0.218) 1.764 9.647 ( -4.548 2.223 -1.005) 5.161 9.814 ( 3.639 -3.051 -2.305) 5.278 9.997 ( -1.204 -0.969 -0.489) 1.621 ======================= Grid point 157 (37/70) ======================= q-point: ( 0.43 0.14 0.25) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 5.83e-04 5.83e-04 5.83e-04 5.83e-04 1.64e-04 1.64e-04 3.39e-05 Number of triplets: 294 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.993 ( 1.465 8.652 2.245) 9.058 1.205 ( 6.014 4.495 5.526) 9.322 1.328 ( -5.392 3.406 2.732) 6.938 1.952 ( 3.711 -4.888 3.064) 6.859 2.138 ( -3.699 -2.183 0.500) 4.325 2.208 ( 2.777 4.241 6.727) 8.423 2.759 ( 0.215 4.780 -4.980) 6.906 2.944 ( -1.169 -5.448 1.706) 5.827 3.042 ( -0.741 -6.368 6.511) 9.137 3.302 ( 1.524 6.354 -6.122) 8.954 3.675 ( 9.084 2.978 1.811) 9.729 3.849 ( -5.806 1.288 3.319) 6.811 3.928 ( 1.158 2.215 6.226) 6.709 4.804 ( -3.877 -3.339 1.125) 5.239 5.279 ( -1.683 -0.701 -1.819) 2.575 5.450 ( 0.131 -0.916 -2.070) 2.267 5.556 ( -0.750 -2.454 -0.252) 2.579 9.392 ( 1.874 0.621 -0.253) 1.990 9.559 ( -3.210 2.090 -0.777) 3.908 9.881 ( 2.384 -3.681 -2.387) 4.993 9.968 ( -1.402 -0.974 -0.470) 1.770 ======================= Grid point 163 (38/70) ======================= q-point: ( 0.29 0.29 0.25) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 5.83e-04 5.83e-04 5.83e-04 5.83e-04 1.64e-04 1.64e-04 3.39e-05 Number of triplets: 168 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.065 ( 5.209 5.209 3.376) 8.103 1.211 ( 6.275 6.275 5.122) 10.246 1.468 ( 2.393 2.393 0.520) 3.424 1.809 ( -0.023 -0.023 4.239) 4.239 2.161 ( -3.094 -3.094 8.154) 9.253 2.228 ( 2.761 2.761 3.765) 5.424 2.818 ( 2.759 2.759 -8.294) 9.166 2.831 ( -5.501 -5.501 8.527) 11.543 3.039 ( -1.606 -1.606 -2.239) 3.189 3.355 ( 5.541 5.541 -5.434) 9.535 3.585 ( 5.341 5.341 1.011) 7.620 3.921 ( 1.422 1.422 5.472) 5.830 3.952 ( 0.459 0.459 5.023) 5.064 4.819 ( -6.214 -6.214 1.126) 8.859 5.299 ( -2.328 -2.328 -2.444) 4.100 5.433 ( -0.281 -0.281 -1.160) 1.226 5.534 ( -2.555 -2.555 0.182) 3.618 9.375 ( 1.676 1.676 -0.264) 2.385 9.684 ( -0.862 -0.862 -1.157) 1.681 9.749 ( -1.063 -1.063 -2.045) 2.538 9.972 ( -1.442 -1.442 -0.422) 2.083 ======================= Grid point 164 (39/70) ======================= q-point: ( 0.43 0.29 0.25) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 5.83e-04 5.83e-04 5.83e-04 5.83e-04 1.64e-04 1.64e-04 3.39e-05 Number of triplets: 294 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.152 ( 2.678 6.381 0.078) 6.920 1.324 ( 4.622 6.336 4.776) 9.182 1.446 ( -3.346 6.712 0.324) 7.507 1.850 ( 2.035 -4.984 6.262) 8.258 2.117 ( -1.110 1.093 8.061) 8.211 2.272 ( 1.560 1.657 11.727) 11.946 2.725 ( -3.456 -9.223 8.013) 12.697 2.852 ( 0.575 -2.300 -7.679) 8.037 3.030 ( 0.133 5.690 -7.826) 9.677 3.448 ( 2.682 6.995 -6.977) 10.237 3.717 ( 7.297 1.389 1.079) 7.506 3.863 ( -5.869 -0.689 1.774) 6.170 3.981 ( 1.231 2.656 6.816) 7.418 4.728 ( -2.341 -3.460 2.481) 4.859 5.257 ( -1.313 -1.372 -2.401) 3.061 5.431 ( -0.004 -0.739 -0.659) 0.990 5.493 ( -1.151 -3.364 0.085) 3.556 9.415 ( 1.828 1.736 -0.313) 2.540 9.613 ( -3.221 2.840 -1.083) 4.429 9.778 ( 1.566 -5.800 -1.856) 6.287 9.944 ( -0.993 -1.306 -0.415) 1.692 ======================= Grid point 171 (40/70) ======================= q-point: ( 0.43 0.43 0.25) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 5.83e-04 5.83e-04 5.83e-04 5.83e-04 1.64e-04 1.64e-04 3.39e-05 Number of triplets: 168 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.256 ( 3.265 3.265 -2.503) 5.253 1.451 ( 5.237 5.237 2.718) 7.889 1.520 ( 0.130 0.130 -1.432) 1.444 1.756 ( -3.520 -3.520 11.103) 12.167 2.196 ( 5.119 5.119 13.722) 15.515 2.285 ( 0.287 0.287 16.279) 16.284 2.529 ( -7.818 -7.818 9.824) 14.791 2.823 ( -0.592 -0.592 -13.140) 13.167 3.149 ( 3.882 3.882 -14.348) 15.363 3.557 ( 3.017 3.017 -7.751) 8.848 3.751 ( 2.271 2.271 1.468) 3.532 3.815 ( -3.457 -3.457 1.191) 5.032 4.024 ( 1.215 1.215 6.981) 7.189 4.679 ( -1.180 -1.180 3.599) 3.968 5.232 ( -0.783 -0.783 -2.731) 2.947 5.422 ( -0.202 -0.202 0.272) 0.394 5.437 ( -1.635 -1.635 0.410) 2.348 9.459 ( 2.022 2.022 -0.349) 2.881 9.655 ( -0.418 -0.418 -1.277) 1.407 9.675 ( -1.988 -1.988 -1.383) 3.134 9.920 ( -0.776 -0.776 -0.435) 1.180 ======================= Grid point 196 (41/70) ======================= q-point: ( 0.00 0.00 0.33) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 5.83e-04 5.83e-04 5.83e-04 5.83e-04 1.64e-04 1.64e-04 3.39e-05 Number of triplets: 70 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.979 ( -0.000 -0.000 7.369) 7.369 0.979 ( 0.000 0.000 7.369) 7.369 1.504 ( 0.000 0.000 7.240) 7.240 1.789 ( -0.000 -0.000 -11.016) 11.016 1.789 ( 0.000 0.000 -11.016) 11.016 2.512 ( 0.000 0.000 -0.957) 0.957 2.550 ( 0.000 0.000 0.840) 0.840 2.550 ( -0.000 -0.000 0.840) 0.840 3.228 ( 0.000 0.000 0.967) 0.967 3.510 ( 0.000 0.000 5.276) 5.276 3.510 ( 0.000 0.000 5.276) 5.276 3.854 ( -0.000 0.000 3.769) 3.769 4.031 ( 0.000 0.000 15.947) 15.947 5.212 ( -0.000 -0.000 -9.546) 9.546 5.402 ( 0.000 0.000 -1.819) 1.819 5.402 ( -0.000 -0.000 -1.819) 1.819 5.670 ( 0.000 0.000 1.136) 1.136 9.315 ( 0.000 0.000 -0.164) 0.164 9.710 ( 0.000 0.000 -0.857) 0.857 9.710 ( -0.000 -0.000 -0.857) 0.857 10.017 ( 0.000 0.000 -0.324) 0.324 ======================= Grid point 197 (42/70) ======================= q-point: ( 0.14 0.00 0.33) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 5.83e-04 5.83e-04 5.83e-04 5.83e-04 1.64e-04 1.64e-04 3.39e-05 Number of triplets: 172 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.978 ( -0.112 0.000 6.752) 6.753 1.065 ( 7.068 0.000 7.410) 10.240 1.461 ( -3.259 0.000 3.192) 4.562 1.804 ( 1.724 0.000 -9.357) 9.514 1.860 ( 6.116 0.000 -6.255) 8.748 2.428 ( -4.690 0.000 2.228) 5.192 2.577 ( 2.397 0.000 0.142) 2.401 2.682 ( 8.801 0.000 -3.132) 9.341 3.271 ( 3.794 0.000 0.752) 3.868 3.455 ( -4.504 0.000 6.497) 7.906 3.461 ( -4.122 0.000 4.803) 6.329 3.895 ( 3.307 0.000 4.189) 5.337 4.047 ( 0.856 0.000 13.116) 13.143 5.126 ( -7.546 0.000 -8.278) 11.201 5.376 ( -2.466 0.000 -1.745) 3.021 5.411 ( 0.681 0.000 -1.307) 1.474 5.653 ( -1.529 0.000 1.019) 1.837 9.320 ( 0.579 0.000 -0.163) 0.602 9.682 ( -2.697 0.000 -0.796) 2.812 9.739 ( 2.610 0.000 -1.187) 2.868 10.013 ( -0.439 0.000 -0.369) 0.573 ======================= Grid point 198 (43/70) ======================= q-point: ( 0.29 0.00 0.33) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 5.83e-04 5.83e-04 5.83e-04 5.83e-04 1.64e-04 1.64e-04 3.39e-05 Number of triplets: 172 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.973 ( -0.384 0.000 5.285) 5.299 1.203 ( 5.281 0.000 7.800) 9.419 1.397 ( -2.648 0.000 0.248) 2.660 1.871 ( 4.838 0.000 -5.950) 7.668 2.016 ( 8.541 0.000 -1.855) 8.740 2.318 ( -6.167 0.000 3.024) 6.869 2.629 ( 2.186 0.000 -0.801) 2.328 2.876 ( 9.316 0.000 -5.628) 10.884 3.281 ( -5.205 0.000 7.232) 8.911 3.369 ( -4.378 0.000 4.480) 6.264 3.455 ( 7.508 0.000 0.984) 7.572 3.964 ( 3.066 0.000 4.586) 5.517 4.029 ( -3.407 0.000 7.568) 8.299 4.951 ( -8.175 0.000 -4.723) 9.441 5.312 ( -3.368 0.000 -1.547) 3.707 5.426 ( 0.668 0.000 -0.548) 0.864 5.614 ( -1.978 0.000 0.667) 2.088 9.342 ( 1.596 0.000 -0.170) 1.605 9.608 ( -4.236 0.000 -0.649) 4.286 9.806 ( 3.599 0.000 -1.697) 3.979 9.997 ( -1.113 0.000 -0.468) 1.207 ======================= Grid point 199 (44/70) ======================= q-point: ( 0.43 0.00 0.33) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 5.83e-04 5.83e-04 5.83e-04 5.83e-04 1.64e-04 1.64e-04 3.39e-05 Number of triplets: 172 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.965 ( -0.259 0.000 4.109) 4.117 1.270 ( 1.493 0.000 4.273) 4.526 1.358 ( -1.071 0.000 4.151) 4.287 1.993 ( 6.406 0.000 -3.891) 7.495 2.169 ( 4.933 0.000 -1.309) 5.104 2.180 ( -6.707 0.000 3.343) 7.494 2.655 ( 0.364 0.000 -0.609) 0.709 3.029 ( 4.652 0.000 -7.780) 9.064 3.176 ( -3.325 0.000 9.122) 9.708 3.295 ( -2.410 0.000 5.480) 5.987 3.664 ( 11.489 0.000 0.141) 11.489 3.892 ( -9.643 0.000 2.175) 9.885 4.010 ( 1.199 0.000 4.652) 4.804 4.832 ( -2.958 0.000 -1.117) 3.162 5.256 ( -1.630 0.000 -1.346) 2.114 5.436 ( 0.305 0.000 -0.027) 0.306 5.582 ( -0.924 0.000 0.247) 0.956 9.382 ( 1.921 0.000 -0.186) 1.930 9.525 ( -3.095 0.000 -0.518) 3.138 9.872 ( 2.403 0.000 -2.070) 3.172 9.969 ( -1.360 0.000 -0.408) 1.420 ======================= Grid point 204 (45/70) ======================= q-point: ( 0.14 0.14 0.33) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 5.83e-04 5.83e-04 5.83e-04 5.83e-04 1.64e-04 1.64e-04 3.39e-05 Number of triplets: 172 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.044 ( 2.439 2.439 7.370) 8.137 1.085 ( 4.573 4.573 5.816) 8.698 1.444 ( -1.466 -1.466 0.777) 2.214 1.797 ( 1.038 1.038 -4.668) 4.894 1.940 ( 6.046 6.046 -6.589) 10.795 2.403 ( -2.503 -2.503 4.073) 5.397 2.591 ( 1.714 1.714 -2.082) 3.196 2.762 ( 6.771 6.771 -3.378) 10.154 3.296 ( 1.917 1.917 1.258) 2.988 3.367 ( -5.903 -5.903 6.881) 10.819 3.461 ( -1.074 -1.074 3.874) 4.161 3.929 ( 2.917 2.917 4.768) 6.305 4.059 ( 0.508 0.508 10.545) 10.570 5.054 ( -6.356 -6.356 -6.948) 11.361 5.356 ( -2.111 -2.111 -1.806) 3.490 5.412 ( 0.319 0.319 -0.906) 1.012 5.635 ( -1.644 -1.644 0.950) 2.512 9.326 ( 0.590 0.590 -0.163) 0.850 9.696 ( -0.649 -0.649 -0.892) 1.279 9.721 ( 0.308 0.308 -1.279) 1.351 10.007 ( -0.597 -0.597 -0.386) 0.929 ======================= Grid point 205 (46/70) ======================= q-point: ( 0.29 0.14 0.33) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 5.83e-04 5.83e-04 5.83e-04 5.83e-04 1.64e-04 1.64e-04 3.39e-05 Number of triplets: 295 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.050 ( -0.235 5.740 5.012) 7.624 1.215 ( 5.535 1.735 5.721) 8.147 1.411 ( -1.635 1.297 -1.119) 2.368 1.866 ( 5.600 0.347 -0.598) 5.643 2.081 ( 7.202 5.639 -3.895) 9.941 2.326 ( -4.817 0.479 4.895) 6.884 2.639 ( 2.481 0.941 -3.260) 4.203 2.917 ( 7.191 3.412 -3.577) 8.726 3.232 ( -6.075 -5.224 7.462) 10.949 3.300 ( -2.667 -3.633 3.731) 5.850 3.502 ( 6.316 3.038 -0.217) 7.012 3.992 ( 2.593 2.372 5.215) 6.288 4.035 ( -3.284 0.121 5.430) 6.347 4.908 ( -6.767 -3.803 -3.452) 8.495 5.297 ( -3.192 -1.502 -1.732) 3.930 5.423 ( 0.616 -0.117 -0.316) 0.702 5.593 ( -2.152 -1.936 0.705) 2.979 9.347 ( 1.606 0.611 -0.174) 1.727 9.629 ( -4.325 1.925 -0.806) 4.802 9.775 ( 3.361 -2.840 -1.607) 4.685 9.988 ( -1.248 -0.882 -0.428) 1.586 ======================= Grid point 206 (47/70) ======================= q-point: ( 0.43 0.14 0.33) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 5.83e-04 5.83e-04 5.83e-04 5.83e-04 1.64e-04 1.64e-04 3.39e-05 Number of triplets: 295 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.046 ( -0.150 6.088 2.951) 6.767 1.290 ( 1.888 2.500 1.866) 3.646 1.382 ( -0.990 2.247 3.420) 4.210 2.007 ( 7.582 0.560 1.793) 7.811 2.149 ( -4.231 1.906 0.864) 4.720 2.264 ( 1.440 4.956 -0.048) 5.162 2.679 ( 1.155 2.134 -2.470) 3.463 2.997 ( 0.064 -3.863 0.876) 3.962 3.171 ( 1.342 -2.711 4.506) 5.427 3.232 ( -3.421 -1.989 2.376) 4.616 3.684 ( 10.423 1.442 -0.883) 10.560 3.894 ( -9.198 -0.079 1.149) 9.270 4.042 ( 1.174 2.764 4.965) 5.803 4.811 ( -2.386 -1.873 -0.163) 3.038 5.244 ( -1.565 -1.200 -1.600) 2.540 5.434 ( 0.325 -0.179 0.163) 0.405 5.558 ( -1.026 -2.234 0.347) 2.482 9.388 ( 1.854 0.582 -0.199) 1.953 9.545 ( -3.087 1.850 -0.630) 3.653 9.837 ( 2.107 -3.369 -1.928) 4.417 9.960 ( -1.193 -0.871 -0.360) 1.521 ======================= Grid point 212 (48/70) ======================= q-point: ( 0.29 0.29 0.33) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 5.83e-04 5.83e-04 5.83e-04 5.83e-04 1.64e-04 1.64e-04 3.39e-05 Number of triplets: 172 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.124 ( 1.394 1.394 2.473) 3.163 1.295 ( 5.134 5.134 3.159) 7.918 1.441 ( 1.143 1.143 -2.831) 3.260 1.910 ( 4.057 4.057 5.542) 7.977 2.219 ( 6.976 6.976 -3.723) 10.544 2.323 ( -0.900 -0.900 7.903) 8.005 2.666 ( 1.743 1.743 -6.541) 6.990 2.968 ( 0.046 0.046 3.723) 3.724 3.096 ( -6.583 -6.583 6.759) 11.505 3.265 ( 0.492 0.492 -2.317) 2.419 3.581 ( 5.042 5.042 -1.341) 7.255 3.992 ( -3.602 -3.602 2.050) 5.491 4.061 ( 2.721 2.721 5.163) 6.439 4.823 ( -3.769 -3.769 -0.485) 5.353 5.253 ( -2.505 -2.505 -2.011) 4.074 5.425 ( 0.275 0.275 0.122) 0.408 5.544 ( -2.589 -2.589 0.739) 3.736 9.370 ( 1.634 1.634 -0.194) 2.319 9.662 ( -0.916 -0.916 -0.972) 1.619 9.714 ( -0.872 -0.872 -1.460) 1.911 9.964 ( -1.417 -1.417 -0.382) 2.040 ======================= Grid point 213 (49/70) ======================= q-point: ( 0.43 0.29 0.33) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 5.83e-04 5.83e-04 5.83e-04 5.83e-04 1.64e-04 1.64e-04 3.39e-05 Number of triplets: 295 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.138 ( 0.268 2.562 -1.380) 2.923 1.382 ( 2.926 5.430 0.241) 6.173 1.443 ( -0.825 3.286 0.401) 3.412 2.008 ( 4.165 0.047 8.975) 9.894 2.256 ( -2.388 7.788 5.285) 9.710 2.368 ( 3.941 5.001 -1.983) 6.669 2.719 ( 3.478 0.587 -4.433) 5.665 2.884 ( -6.192 -5.973 7.189) 11.212 3.020 ( -1.175 -8.378 6.515) 10.678 3.299 ( 1.612 5.139 -7.511) 9.242 3.712 ( 7.476 1.396 -1.578) 7.767 3.873 ( -7.373 -2.164 -0.779) 7.724 4.105 ( 1.202 2.949 5.342) 6.219 4.770 ( -1.262 -1.734 1.787) 2.792 5.210 ( -1.290 -1.874 -2.118) 3.108 5.432 ( 0.290 0.007 0.527) 0.602 5.501 ( -1.304 -3.023 0.608) 3.348 9.410 ( 1.796 1.684 -0.236) 2.473 9.593 ( -3.064 2.578 -0.867) 4.097 9.744 ( 1.488 -5.257 -1.507) 5.667 9.936 ( -0.947 -1.311 -0.332) 1.651 ======================= Grid point 220 (50/70) ======================= q-point: ( 0.43 0.43 0.33) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 5.83e-04 5.83e-04 5.83e-04 5.83e-04 1.64e-04 1.64e-04 3.39e-05 Number of triplets: 172 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.169 ( 0.721 0.721 -5.967) 6.054 1.469 ( 2.740 2.740 -0.060) 3.875 1.490 ( 0.782 0.782 -1.359) 1.752 2.015 ( 0.415 0.415 13.664) 13.677 2.420 ( 5.926 5.926 8.579) 11.993 2.470 ( 4.942 4.942 -4.725) 8.437 2.676 ( -2.342 -2.342 3.896) 5.113 2.753 ( -7.551 -7.551 12.022) 16.080 2.918 ( -1.048 -1.048 -6.625) 6.789 3.386 ( 2.537 2.537 -9.188) 9.864 3.750 ( 2.423 2.423 -1.554) 3.763 3.812 ( -3.412 -3.412 -1.519) 5.058 4.149 ( 1.206 1.206 5.416) 5.678 4.747 ( -0.558 -0.558 3.042) 3.143 5.178 ( -0.948 -0.948 -2.483) 2.822 5.433 ( 0.115 0.115 0.785) 0.802 5.450 ( -1.503 -1.503 0.836) 2.284 9.453 ( 1.992 1.992 -0.296) 2.833 9.632 ( -0.446 -0.446 -1.037) 1.214 9.650 ( -1.821 -1.821 -1.125) 2.810 9.913 ( -0.768 -0.768 -0.313) 1.131 ======================= Grid point 245 (51/70) ======================= q-point: ( 0.00 0.00 0.42) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 5.83e-04 5.83e-04 5.83e-04 5.83e-04 1.64e-04 1.64e-04 3.39e-05 Number of triplets: 60 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.091 ( -0.000 -0.000 3.792) 3.792 1.091 ( -0.000 -0.000 3.792) 3.792 1.601 ( 0.000 0.000 -7.163) 7.163 1.601 ( 0.000 0.000 -7.163) 7.163 1.604 ( 0.000 0.000 3.040) 3.040 2.496 ( 0.000 0.000 -0.556) 0.556 2.564 ( 0.000 0.000 0.542) 0.542 2.564 ( -0.000 -0.000 0.542) 0.542 3.240 ( 0.000 0.000 0.273) 0.273 3.595 ( -0.000 0.000 3.012) 3.012 3.595 ( 0.000 -0.000 3.012) 3.012 3.913 ( -0.000 -0.000 2.056) 2.056 4.355 ( 0.000 0.000 15.865) 15.865 4.995 ( 0.000 0.000 -11.942) 11.942 5.373 ( 0.000 0.000 -1.079) 1.079 5.373 ( -0.000 -0.000 -1.079) 1.079 5.690 ( 0.000 0.000 0.795) 0.795 9.312 ( 0.000 0.000 -0.095) 0.095 9.697 ( 0.000 0.000 -0.482) 0.482 9.697 ( -0.000 0.000 -0.482) 0.482 10.012 ( 0.000 0.000 -0.176) 0.176 ======================= Grid point 246 (52/70) ======================= q-point: ( 0.14 0.00 0.42) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 5.83e-04 5.83e-04 5.83e-04 5.83e-04 1.64e-04 1.64e-04 3.39e-05 Number of triplets: 168 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.081 ( -0.896 0.000 3.525) 3.637 1.179 ( 7.546 0.000 3.941) 8.513 1.470 ( -5.359 0.000 -1.419) 5.544 1.644 ( 4.145 0.000 -6.122) 7.393 1.776 ( 9.292 0.000 -2.117) 9.530 2.480 ( -2.616 0.000 2.949) 3.942 2.583 ( 1.715 0.000 0.322) 1.745 2.615 ( 5.568 0.000 -3.439) 6.545 3.278 ( 3.788 0.000 0.137) 3.790 3.539 ( -4.485 0.000 2.820) 5.298 3.559 ( -3.338 0.000 3.646) 4.944 3.961 ( 3.743 0.000 2.303) 4.395 4.315 ( -4.223 0.000 12.926) 13.598 4.940 ( -4.504 0.000 -9.835) 10.817 5.347 ( -2.345 0.000 -1.031) 2.562 5.390 ( 1.433 0.000 -0.781) 1.632 5.672 ( -1.679 0.000 0.758) 1.842 9.317 ( 0.579 0.000 -0.094) 0.587 9.669 ( -2.607 0.000 -0.448) 2.645 9.721 ( 2.228 0.000 -0.625) 2.315 10.007 ( -0.514 0.000 -0.210) 0.555 ======================= Grid point 247 (53/70) ======================= q-point: ( 0.29 0.00 0.42) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 5.83e-04 5.83e-04 5.83e-04 5.83e-04 1.64e-04 1.64e-04 3.39e-05 Number of triplets: 168 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.058 ( -1.254 0.000 3.070) 3.317 1.332 ( 4.387 0.000 4.714) 6.439 1.392 ( -0.561 0.000 -0.394) 0.686 1.764 ( 7.280 0.000 -4.203) 8.406 1.970 ( 9.077 0.000 -2.259) 9.354 2.389 ( -5.915 0.000 3.708) 6.981 2.625 ( 2.109 0.000 0.168) 2.116 2.761 ( 7.543 0.000 -5.243) 9.186 3.382 ( 4.062 0.000 2.453) 4.745 3.446 ( -4.071 0.000 2.862) 4.977 3.487 ( -0.860 0.000 2.287) 2.444 4.036 ( 3.217 0.000 2.516) 4.084 4.168 ( -10.139 0.000 5.770) 11.666 4.852 ( -3.311 0.000 -4.491) 5.579 5.287 ( -3.178 0.000 -0.905) 3.304 5.421 ( 1.443 0.000 -0.064) 1.445 5.628 ( -2.300 0.000 0.614) 2.380 9.339 ( 1.586 0.000 -0.097) 1.589 9.597 ( -4.112 0.000 -0.365) 4.128 9.780 ( 3.245 0.000 -0.907) 3.369 9.990 ( -1.172 0.000 -0.272) 1.204 ======================= Grid point 248 (54/70) ======================= q-point: ( 0.43 0.00 0.42) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 5.83e-04 5.83e-04 5.83e-04 5.83e-04 1.64e-04 1.64e-04 3.39e-05 Number of triplets: 168 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.037 ( -0.596 0.000 2.825) 2.887 1.321 ( -1.093 0.000 1.307) 1.704 1.458 ( 2.481 0.000 4.836) 5.435 1.913 ( 5.848 0.000 -3.388) 6.758 2.115 ( 4.188 0.000 -3.174) 5.254 2.261 ( -5.274 0.000 4.003) 6.621 2.659 ( 0.963 0.000 0.642) 1.158 2.883 ( 3.457 0.000 -6.126) 7.034 3.350 ( -2.548 0.000 7.473) 7.895 3.386 ( -1.583 0.000 3.274) 3.636 3.643 ( 11.801 0.000 -1.905) 11.953 3.919 ( -13.237 0.000 0.575) 13.250 4.083 ( 1.194 0.000 2.554) 2.819 4.812 ( -0.829 0.000 -0.759) 1.124 5.234 ( -1.524 0.000 -0.779) 1.712 5.444 ( 0.696 0.000 0.547) 0.885 5.589 ( -1.184 0.000 0.365) 1.239 9.379 ( 1.915 0.000 -0.106) 1.918 9.517 ( -3.039 0.000 -0.292) 3.053 9.839 ( 2.063 0.000 -1.175) 2.374 9.963 ( -1.161 0.000 -0.236) 1.184 ======================= Grid point 253 (55/70) ======================= q-point: ( 0.14 0.14 0.42) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 5.83e-04 5.83e-04 5.83e-04 5.83e-04 1.64e-04 1.64e-04 3.39e-05 Number of triplets: 168 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.164 ( 2.684 2.684 4.512) 5.897 1.173 ( 3.575 3.575 2.937) 5.847 1.409 ( -3.915 -3.915 -3.204) 6.397 1.718 ( 5.496 5.496 -2.931) 8.307 1.849 ( 6.734 6.734 -2.553) 9.859 2.489 ( -0.547 -0.547 4.450) 4.517 2.561 ( -0.129 -0.129 -0.982) 0.999 2.684 ( 5.604 5.604 -4.175) 8.957 3.310 ( 3.069 3.069 0.303) 4.351 3.480 ( -4.805 -4.805 4.054) 7.913 3.529 ( -2.930 -2.930 2.546) 4.863 4.002 ( 3.409 3.409 2.549) 5.453 4.273 ( -4.314 -4.314 10.061) 11.766 4.900 ( -3.275 -3.275 -7.771) 9.046 5.327 ( -2.101 -2.101 -1.031) 3.145 5.398 ( 0.899 0.899 -0.513) 1.370 5.653 ( -1.736 -1.736 0.737) 2.563 9.323 ( 0.590 0.590 -0.092) 0.839 9.682 ( -0.676 -0.676 -0.506) 1.081 9.702 ( 0.124 0.124 -0.650) 0.673 10.001 ( -0.634 -0.634 -0.228) 0.925 ======================= Grid point 254 (56/70) ======================= q-point: ( 0.29 0.14 0.42) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 5.83e-04 5.83e-04 5.83e-04 5.83e-04 1.64e-04 1.64e-04 3.39e-05 Number of triplets: 294 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.137 ( -1.663 5.971 3.589) 7.163 1.293 ( 1.136 -2.727 1.111) 3.157 1.378 ( 3.447 -0.432 -0.780) 3.561 1.853 ( 7.697 7.131 -0.554) 10.507 2.013 ( 8.166 4.276 -2.637) 9.587 2.418 ( -5.673 2.637 3.924) 7.384 2.601 ( 3.064 -2.012 -0.442) 3.692 2.821 ( 6.946 5.290 -5.063) 10.093 3.365 ( -2.914 -3.425 5.146) 6.834 3.381 ( -2.024 -4.096 3.789) 5.936 3.487 ( 2.488 0.437 -1.167) 2.782 4.074 ( 3.021 3.084 2.792) 5.141 4.130 ( -9.496 -3.748 3.734) 10.871 4.836 ( -2.415 -1.295 -3.117) 4.150 5.269 ( -3.090 -1.710 -0.976) 3.664 5.422 ( 1.241 0.176 0.053) 1.254 5.608 ( -2.400 -1.888 0.635) 3.119 9.345 ( 1.591 0.608 -0.095) 1.706 9.616 ( -4.170 1.728 -0.445) 4.536 9.751 ( 3.050 -2.705 -0.856) 4.166 9.981 ( -1.266 -0.845 -0.259) 1.544 ======================= Grid point 255 (57/70) ======================= q-point: ( 0.43 0.14 0.42) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 5.83e-04 5.83e-04 5.83e-04 5.83e-04 1.64e-04 1.64e-04 3.39e-05 Number of triplets: 294 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.110 ( -0.799 4.768 3.374) 5.895 1.276 ( -0.803 -1.951 -2.422) 3.213 1.462 ( 2.529 0.281 3.713) 4.501 2.018 ( 7.264 8.591 -0.255) 11.254 2.140 ( 3.098 2.731 -2.162) 4.661 2.286 ( -5.893 2.387 2.919) 6.996 2.659 ( 1.925 -0.006 0.071) 1.926 2.931 ( 2.947 4.236 -5.023) 7.201 3.286 ( -2.472 -5.632 6.422) 8.893 3.329 ( -2.068 -5.191 4.501) 7.176 3.648 ( 10.676 0.459 -2.413) 10.955 3.898 ( -12.099 -2.001 -0.487) 12.273 4.120 ( 1.179 3.132 2.735) 4.321 4.807 ( -0.614 -0.402 -0.126) 0.745 5.218 ( -1.497 -1.547 -0.907) 2.336 5.443 ( 0.691 -0.040 0.564) 0.893 5.567 ( -1.273 -2.085 0.419) 2.479 9.384 ( 1.840 0.568 -0.109) 1.929 9.535 ( -3.004 1.699 -0.349) 3.469 9.806 ( 1.857 -3.129 -1.085) 3.797 9.954 ( -1.063 -0.835 -0.219) 1.369 ======================= Grid point 261 (58/70) ======================= q-point: ( 0.29 0.29 0.42) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 5.83e-04 5.83e-04 5.83e-04 5.83e-04 1.64e-04 1.64e-04 3.39e-05 Number of triplets: 168 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.155 ( -3.184 -3.184 0.378) 4.519 1.339 ( 3.999 3.999 1.325) 5.809 1.385 ( 2.454 2.454 -2.017) 4.013 2.012 ( 8.047 8.047 4.119) 12.103 2.133 ( 6.504 6.504 -3.827) 9.963 2.469 ( -0.072 -0.072 6.369) 6.369 2.567 ( 0.863 0.863 -3.284) 3.504 2.948 ( 6.077 6.077 -4.211) 9.570 3.241 ( -6.490 -6.490 6.372) 11.173 3.296 ( -5.066 -5.066 4.170) 8.290 3.536 ( 4.465 4.465 -2.892) 6.945 4.012 ( -7.412 -7.412 0.134) 10.483 4.143 ( 3.057 3.057 2.883) 5.196 4.811 ( -0.969 -0.969 -0.506) 1.461 5.221 ( -2.674 -2.674 -1.116) 3.943 5.430 ( 0.628 0.628 0.310) 0.941 5.559 ( -2.617 -2.617 0.650) 3.757 9.367 ( 1.609 1.609 -0.102) 2.277 9.647 ( -0.944 -0.944 -0.548) 1.443 9.691 ( -0.828 -0.828 -0.776) 1.404 9.957 ( -1.383 -1.383 -0.235) 1.970 ======================= Grid point 262 (59/70) ======================= q-point: ( 0.43 0.29 0.42) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 5.83e-04 5.83e-04 5.83e-04 5.83e-04 1.64e-04 1.64e-04 3.39e-05 Number of triplets: 294 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.101 ( -1.482 -3.614 -2.010) 4.393 1.356 ( -0.071 7.074 -1.540) 7.240 1.467 ( 2.663 0.141 1.260) 2.949 2.173 ( 6.501 5.599 6.268) 10.625 2.243 ( 4.461 5.619 -4.292) 8.361 2.377 ( -6.872 7.747 3.105) 10.812 2.657 ( 4.783 -0.191 -1.376) 4.981 3.013 ( -0.836 1.699 2.099) 2.827 3.155 ( -0.168 -6.955 4.309) 8.183 3.202 ( -3.570 -4.817 1.245) 6.123 3.663 ( 7.581 1.139 -2.900) 8.196 3.840 ( -8.825 -3.552 -2.162) 9.756 4.188 ( 1.188 3.095 2.923) 4.420 4.799 ( -0.252 -0.281 1.050) 1.116 5.176 ( -1.341 -2.296 -1.214) 2.923 5.444 ( 0.589 0.146 0.596) 0.850 5.513 ( -1.480 -2.803 0.554) 3.218 9.406 ( 1.766 1.640 -0.128) 2.413 9.580 ( -2.946 2.395 -0.474) 3.826 9.720 ( 1.376 -4.884 -0.848) 5.145 9.931 ( -0.894 -1.288 -0.195) 1.580 ======================= Grid point 269 (60/70) ======================= q-point: ( 0.43 0.43 0.42) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 5.83e-04 5.83e-04 5.83e-04 5.83e-04 1.64e-04 1.64e-04 3.39e-05 Number of triplets: 168 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.042 ( -1.634 -1.634 -5.795) 6.238 1.464 ( 1.749 1.749 -0.277) 2.488 1.470 ( 1.183 1.183 -0.630) 1.787 2.266 ( 2.797 2.797 10.471) 11.193 2.311 ( 1.802 1.802 -6.953) 7.406 2.547 ( 4.343 4.343 4.306) 7.501 2.680 ( 4.428 4.428 -3.215) 7.039 2.973 ( -5.324 -5.324 9.072) 11.789 2.978 ( -5.778 -5.778 7.920) 11.380 3.205 ( 1.786 1.786 -8.180) 8.561 3.699 ( 2.463 2.463 -2.978) 4.583 3.763 ( -3.641 -3.641 -2.864) 5.893 4.234 ( 1.203 1.203 2.957) 3.412 4.796 ( -0.062 -0.062 1.769) 1.771 5.138 ( -1.137 -1.137 -1.484) 2.189 5.448 ( 0.235 0.235 0.639) 0.720 5.466 ( -1.455 -1.455 0.660) 2.161 9.448 ( 1.941 1.941 -0.177) 2.750 9.615 ( -0.457 -0.457 -0.569) 0.861 9.632 ( -1.698 -1.698 -0.626) 2.482 9.908 ( -0.744 -0.744 -0.166) 1.065 ======================= Grid point 294 (61/70) ======================= q-point: ( 0.00 0.00 -0.50) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 5.83e-04 5.83e-04 5.83e-04 5.83e-04 1.64e-04 1.64e-04 3.39e-05 Number of triplets: 40 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.129 ( -0.000 -0.000 0.000) 0.000 1.129 ( 0.000 0.000 0.000) 0.000 1.526 ( 0.000 0.000 0.000) 0.000 1.526 ( 0.000 -0.000 0.000) 0.000 1.633 ( 0.000 0.000 0.000) 0.000 2.491 ( 0.000 -0.000 0.000) 0.000 2.570 ( 0.000 -0.000 0.000) 0.000 2.570 ( 0.000 0.000 0.000) 0.000 3.242 ( 0.000 0.000 0.000) 0.000 3.625 ( 0.000 0.000 0.000) 0.000 3.625 ( -0.000 0.000 0.000) 0.000 3.934 ( 0.000 0.000 0.000) 0.000 4.590 ( -0.000 0.000 0.000) 0.000 4.800 ( 0.000 0.000 0.000) 0.000 5.361 ( -0.000 0.000 0.000) 0.000 5.361 ( 0.000 0.000 0.000) 0.000 5.698 ( -0.000 -0.000 0.000) 0.000 9.311 ( 0.000 -0.000 0.000) 0.000 9.692 ( 0.000 -0.000 0.000) 0.000 9.692 ( 0.000 0.000 0.000) 0.000 10.010 ( 0.000 0.000 0.000) 0.000 ======================= Grid point 296 (62/70) ======================= q-point: ( 0.14 0.00 -0.50) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 5.83e-04 5.83e-04 5.83e-04 5.83e-04 1.64e-04 1.64e-04 3.39e-05 Number of triplets: 100 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.117 ( -1.096 0.000 0.000) 1.096 1.219 ( 7.829 0.000 0.000) 7.829 1.449 ( -4.368 0.000 0.000) 4.368 1.579 ( 5.065 0.000 0.000) 5.065 1.758 ( 8.779 0.000 0.000) 8.779 2.536 ( -3.314 0.000 0.000) 3.314 2.555 ( 5.830 0.000 -0.000) 5.830 2.587 ( 1.574 0.000 0.000) 1.574 3.279 ( 3.717 0.000 0.000) 3.717 3.568 ( -4.566 0.000 0.000) 4.566 3.596 ( -2.835 0.000 0.000) 2.835 3.984 ( 3.900 0.000 0.000) 3.900 4.487 ( -9.481 0.000 0.000) 9.481 4.800 ( -0.017 0.000 0.000) 0.017 5.337 ( -2.298 0.000 0.000) 2.298 5.382 ( 1.726 0.000 0.000) 1.726 5.680 ( -1.714 0.000 0.000) 1.714 9.316 ( 0.579 0.000 0.000) 0.579 9.664 ( -2.575 0.000 0.000) 2.575 9.714 ( 2.105 0.000 0.000) 2.105 10.005 ( -0.546 0.000 0.000) 0.546 ======================= Grid point 298 (63/70) ======================= q-point: ( 0.29 0.00 -0.50) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 5.83e-04 5.83e-04 5.83e-04 5.83e-04 1.64e-04 1.64e-04 3.39e-05 Number of triplets: 100 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.089 ( -1.391 0.000 0.000) 1.391 1.374 ( -2.870 0.000 0.000) 2.870 1.395 ( 8.029 0.000 0.000) 8.029 1.720 ( 8.098 0.000 0.000) 8.098 1.944 ( 8.567 0.000 0.000) 8.567 2.436 ( -6.159 0.000 0.000) 6.159 2.628 ( 2.243 0.000 0.000) 2.243 2.699 ( 7.261 0.000 -0.000) 7.261 3.400 ( 8.211 0.000 0.000) 8.211 3.475 ( -3.925 0.000 0.000) 3.925 3.517 ( -4.487 0.000 0.000) 4.487 4.062 ( 3.269 0.000 0.000) 3.269 4.232 ( -14.581 0.000 0.000) 14.581 4.801 ( 0.142 0.000 0.000) 0.142 5.278 ( -3.103 0.000 0.000) 3.103 5.421 ( 1.840 0.000 0.000) 1.840 5.635 ( -2.402 0.000 0.000) 2.402 9.338 ( 1.582 0.000 0.000) 1.582 9.594 ( -4.067 0.000 0.000) 4.067 9.770 ( 3.102 0.000 0.000) 3.102 9.987 ( -1.194 0.000 0.000) 1.194 ======================= Grid point 300 (64/70) ======================= q-point: ( 0.43 0.00 -0.50) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 5.83e-04 5.83e-04 5.83e-04 5.83e-04 1.64e-04 1.64e-04 3.39e-05 Number of triplets: 100 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.067 ( -0.632 0.000 0.000) 0.632 1.333 ( -1.030 0.000 0.000) 1.030 1.513 ( 3.101 0.000 0.000) 3.101 1.877 ( 5.749 0.000 0.000) 5.749 2.077 ( 3.674 0.000 0.000) 3.674 2.308 ( -4.974 0.000 0.000) 4.974 2.667 ( 1.241 0.000 0.000) 1.241 2.814 ( 3.257 0.000 -0.000) 3.257 3.419 ( -1.419 0.000 0.000) 1.419 3.437 ( -2.504 0.000 -0.000) 2.504 3.613 ( 11.993 0.000 0.000) 11.993 3.923 ( -14.603 0.000 0.000) 14.603 4.109 ( 1.193 0.000 0.000) 1.193 4.804 ( 0.116 0.000 0.000) 0.116 5.226 ( -1.484 0.000 0.000) 1.484 5.451 ( 0.917 0.000 0.000) 0.917 5.593 ( -1.298 0.000 0.000) 1.298 9.378 ( 1.914 0.000 0.000) 1.914 9.514 ( -3.019 0.000 0.000) 3.019 9.827 ( 1.941 0.000 0.000) 1.941 9.960 ( -1.103 0.000 0.000) 1.103 ======================= Grid point 310 (65/70) ======================= q-point: ( 0.14 0.14 -0.50) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 5.83e-04 5.83e-04 5.83e-04 5.83e-04 1.64e-04 1.64e-04 3.39e-05 Number of triplets: 100 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.202 ( 3.215 3.215 0.000) 4.546 1.213 ( 3.581 3.581 -0.000) 5.064 1.366 ( -4.938 -4.938 0.000) 6.983 1.688 ( 7.303 7.303 0.000) 10.328 1.826 ( 6.353 6.353 0.000) 8.985 2.551 ( -0.770 -0.770 0.000) 1.089 2.559 ( -0.428 -0.428 0.000) 0.605 2.617 ( 5.648 5.648 -0.000) 7.987 3.313 ( 3.338 3.338 0.000) 4.721 3.521 ( -4.255 -4.255 0.000) 6.017 3.555 ( -3.381 -3.381 0.000) 4.781 4.028 ( 3.563 3.563 0.000) 5.038 4.397 ( -8.371 -8.371 0.000) 11.838 4.800 ( 0.037 0.037 0.000) 0.052 5.316 ( -2.087 -2.087 0.000) 2.951 5.393 ( 1.146 1.146 0.000) 1.621 5.661 ( -1.757 -1.757 0.000) 2.485 9.322 ( 0.591 0.591 0.000) 0.836 9.677 ( -0.686 -0.686 0.000) 0.971 9.695 ( 0.066 0.066 0.000) 0.094 9.998 ( -0.651 -0.651 0.000) 0.921 ======================= Grid point 312 (66/70) ======================= q-point: ( 0.29 0.14 -0.50) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 5.83e-04 5.83e-04 5.83e-04 5.83e-04 1.64e-04 1.64e-04 3.39e-05 Number of triplets: 172 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.181 ( -1.325 7.917 -0.000) 8.027 1.280 ( -3.323 -6.709 0.000) 7.487 1.384 ( 8.059 -0.962 0.000) 8.116 1.848 ( 8.322 9.857 0.000) 12.900 1.985 ( 7.967 3.894 0.000) 8.868 2.461 ( -5.984 2.449 0.000) 6.466 2.607 ( 2.974 -2.044 0.000) 3.609 2.757 ( 7.064 5.276 -0.000) 8.817 3.422 ( 7.411 2.148 0.000) 7.716 3.426 ( -4.295 -4.654 0.000) 6.333 3.467 ( -4.949 -4.279 0.000) 6.542 4.102 ( 3.168 3.311 0.000) 4.582 4.170 ( -13.098 -5.837 0.000) 14.340 4.802 ( 0.180 0.120 0.000) 0.217 5.259 ( -3.052 -1.769 0.000) 3.528 5.423 ( 1.557 0.285 0.000) 1.583 5.615 ( -2.481 -1.872 0.000) 3.107 9.344 ( 1.587 0.609 0.000) 1.700 9.612 ( -4.114 1.659 0.000) 4.436 9.742 ( 2.925 -2.656 0.000) 3.951 9.978 ( -1.273 -0.835 0.000) 1.522 ======================= Grid point 314 (67/70) ======================= q-point: ( 0.43 0.14 -0.50) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 5.83e-04 5.83e-04 5.83e-04 5.83e-04 1.64e-04 1.64e-04 3.39e-05 Number of triplets: 172 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.160 ( -0.600 8.018 -0.000) 8.040 1.233 ( -1.188 -7.717 0.000) 7.808 1.503 ( 3.116 -0.918 0.000) 3.248 2.013 ( 6.611 11.094 0.000) 12.915 2.109 ( 3.421 3.019 0.000) 4.562 2.328 ( -5.803 2.045 0.000) 6.153 2.663 ( 1.877 -0.406 0.000) 1.920 2.870 ( 3.181 5.019 -0.000) 5.942 3.360 ( -1.965 -6.144 -0.000) 6.451 3.380 ( -2.545 -4.498 -0.000) 5.168 3.614 ( 10.992 0.208 0.000) 10.994 3.890 ( -13.340 -3.000 0.000) 13.673 4.148 ( 1.179 3.261 0.000) 3.468 4.806 ( 0.124 0.153 0.000) 0.197 5.209 ( -1.474 -1.667 0.000) 2.225 5.450 ( 0.887 -0.034 0.000) 0.888 5.571 ( -1.383 -2.035 0.000) 2.460 9.383 ( 1.836 0.564 0.000) 1.920 9.532 ( -2.975 1.648 0.000) 3.401 9.795 ( 1.762 -3.040 0.000) 3.514 9.952 ( -1.021 -0.823 0.000) 1.311 ======================= Grid point 326 (68/70) ======================= q-point: ( 0.29 0.29 -0.50) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 5.83e-04 5.83e-04 5.83e-04 5.83e-04 1.64e-04 1.64e-04 3.39e-05 Number of triplets: 100 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.153 ( -5.250 -5.250 0.000) 7.424 1.351 ( 3.567 3.567 0.000) 5.044 1.367 ( 3.385 3.385 0.000) 4.787 2.056 ( 9.752 9.752 0.000) 13.791 2.091 ( 5.855 5.855 0.000) 8.280 2.535 ( 0.602 0.602 0.000) 0.851 2.544 ( -0.111 -0.111 0.000) 0.157 2.888 ( 6.660 6.660 -0.000) 9.418 3.311 ( -5.828 -5.828 0.000) 8.243 3.357 ( -6.132 -6.132 -0.000) 8.672 3.494 ( 4.967 4.967 0.000) 7.024 4.010 ( -9.234 -9.234 0.000) 13.058 4.172 ( 3.120 3.120 0.000) 4.412 4.806 ( 0.228 0.228 0.000) 0.323 5.210 ( -2.742 -2.742 0.000) 3.878 5.434 ( 0.777 0.777 0.000) 1.098 5.566 ( -2.630 -2.630 0.000) 3.719 9.366 ( 1.600 1.600 0.000) 2.263 9.641 ( -0.952 -0.952 0.000) 1.347 9.683 ( -0.822 -0.822 0.000) 1.163 9.955 ( -1.368 -1.368 0.000) 1.934 ======================= Grid point 328 (69/70) ======================= q-point: ( 0.43 0.29 -0.50) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 5.83e-04 5.83e-04 5.83e-04 5.83e-04 1.64e-04 1.64e-04 3.39e-05 Number of triplets: 172 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.077 ( -1.944 -6.763 0.000) 7.037 1.340 ( -0.530 8.269 0.000) 8.286 1.481 ( 3.146 -1.139 0.000) 3.346 2.185 ( 2.538 3.741 0.000) 4.521 2.246 ( 8.882 9.566 0.000) 13.053 2.416 ( -7.385 7.637 0.000) 10.624 2.649 ( 4.216 -0.979 0.000) 4.328 2.995 ( 3.027 6.377 -0.000) 7.059 3.206 ( -3.807 -7.932 0.000) 8.798 3.252 ( -2.887 -7.873 -0.000) 8.386 3.626 ( 7.778 1.049 0.000) 7.849 3.812 ( -9.552 -4.260 0.000) 10.459 4.218 ( 1.185 3.142 0.000) 3.358 4.810 ( 0.127 0.232 0.000) 0.264 5.164 ( -1.370 -2.466 0.000) 2.821 5.451 ( 0.724 0.154 0.000) 0.740 5.519 ( -1.560 -2.731 0.000) 3.145 9.405 ( 1.753 1.622 0.000) 2.388 9.575 ( -2.901 2.329 0.000) 3.720 9.712 ( 1.328 -4.749 0.000) 4.932 9.929 ( -0.872 -1.273 0.000) 1.543 ======================= Grid point 342 (70/70) ======================= q-point: ( 0.43 0.43 -0.50) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 5.83e-04 5.83e-04 5.83e-04 5.83e-04 1.64e-04 1.64e-04 3.39e-05 Number of triplets: 100 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.977 ( -2.632 -2.632 0.000) 3.722 1.461 ( 1.489 1.489 0.000) 2.106 1.464 ( 1.205 1.205 0.000) 1.703 2.238 ( 1.278 1.278 0.000) 1.808 2.383 ( 4.167 4.167 0.000) 5.893 2.592 ( 3.216 3.216 0.000) 4.549 2.644 ( 3.885 3.885 0.000) 5.494 3.071 ( -4.968 -4.968 0.000) 7.025 3.085 ( -6.021 -6.021 -0.000) 8.516 3.097 ( 2.918 2.918 0.000) 4.127 3.662 ( 2.494 2.494 0.000) 3.526 3.727 ( -3.814 -3.814 0.000) 5.393 4.264 ( 1.203 1.203 0.000) 1.702 4.814 ( 0.116 0.116 0.000) 0.164 5.122 ( -1.224 -1.224 0.000) 1.730 5.455 ( 0.267 0.267 0.000) 0.378 5.473 ( -1.447 -1.447 0.000) 2.046 9.446 ( 1.914 1.914 0.000) 2.707 9.610 ( -0.458 -0.458 0.000) 0.648 9.626 ( -1.651 -1.651 0.000) 2.335 9.906 ( -0.731 -0.731 0.000) 1.034 =================== 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 3/12348 10.0 111.866 111.866 94.180 -0.000 -0.000 0.000 3/12348 20.0 29.118 29.118 23.783 -0.000 -0.000 0.000 3/12348 30.0 11.466 11.466 9.693 -0.000 -0.000 0.000 3/12348 40.0 6.379 6.379 5.516 -0.000 -0.000 0.000 3/12348 50.0 4.304 4.304 3.775 -0.000 -0.000 0.000 3/12348 60.0 3.237 3.237 2.865 -0.000 -0.000 0.000 3/12348 70.0 2.600 2.600 2.314 -0.000 -0.000 0.000 3/12348 80.0 2.179 2.179 1.946 -0.000 -0.000 0.000 3/12348 90.0 1.880 1.880 1.683 -0.000 -0.000 0.000 3/12348 100.0 1.658 1.658 1.485 -0.000 -0.000 0.000 3/12348 110.0 1.486 1.486 1.330 -0.000 -0.000 0.000 3/12348 120.0 1.348 1.348 1.207 -0.000 -0.000 0.000 3/12348 130.0 1.235 1.235 1.105 -0.000 -0.000 0.000 3/12348 140.0 1.141 1.141 1.019 -0.000 -0.000 0.000 3/12348 150.0 1.061 1.061 0.947 -0.000 -0.000 0.000 3/12348 160.0 0.993 0.993 0.884 -0.000 -0.000 0.000 3/12348 170.0 0.933 0.933 0.830 -0.000 -0.000 0.000 3/12348 180.0 0.880 0.880 0.782 -0.000 -0.000 0.000 3/12348 190.0 0.834 0.834 0.739 -0.000 -0.000 0.000 3/12348 200.0 0.792 0.792 0.701 -0.000 -0.000 0.000 3/12348 210.0 0.755 0.755 0.667 -0.000 -0.000 0.000 3/12348 220.0 0.721 0.721 0.636 -0.000 -0.000 0.000 3/12348 230.0 0.691 0.691 0.608 -0.000 -0.000 0.000 3/12348 240.0 0.663 0.663 0.583 -0.000 -0.000 0.000 3/12348 250.0 0.637 0.637 0.559 -0.000 -0.000 0.000 3/12348 260.0 0.613 0.613 0.538 -0.000 -0.000 0.000 3/12348 270.0 0.591 0.591 0.518 -0.000 -0.000 0.000 3/12348 280.0 0.571 0.571 0.499 -0.000 -0.000 0.000 3/12348 290.0 0.552 0.552 0.482 -0.000 -0.000 0.000 3/12348 300.0 0.535 0.535 0.466 -0.000 -0.000 0.000 3/12348 310.0 0.519 0.519 0.451 -0.000 -0.000 0.000 3/12348 320.0 0.503 0.503 0.437 -0.000 -0.000 0.000 3/12348 330.0 0.489 0.489 0.424 -0.000 -0.000 0.000 3/12348 340.0 0.475 0.475 0.412 -0.000 -0.000 0.000 3/12348 350.0 0.462 0.462 0.400 -0.000 -0.000 0.000 3/12348 360.0 0.450 0.450 0.389 -0.000 -0.000 0.000 3/12348 370.0 0.439 0.439 0.379 -0.000 -0.000 0.000 3/12348 380.0 0.428 0.428 0.369 -0.000 -0.000 0.000 3/12348 390.0 0.418 0.418 0.360 -0.000 -0.000 0.000 3/12348 400.0 0.408 0.408 0.351 -0.000 -0.000 0.000 3/12348 410.0 0.399 0.399 0.343 -0.000 -0.000 0.000 3/12348 420.0 0.390 0.390 0.335 -0.000 -0.000 0.000 3/12348 430.0 0.382 0.382 0.327 -0.000 -0.000 0.000 3/12348 440.0 0.374 0.374 0.320 -0.000 -0.000 0.000 3/12348 450.0 0.366 0.366 0.313 -0.000 -0.000 0.000 3/12348 460.0 0.359 0.359 0.306 -0.000 -0.000 0.000 3/12348 470.0 0.352 0.352 0.300 -0.000 -0.000 0.000 3/12348 480.0 0.345 0.345 0.294 -0.000 -0.000 0.000 3/12348 490.0 0.339 0.339 0.288 -0.000 -0.000 0.000 3/12348 500.0 0.333 0.333 0.282 -0.000 -0.000 0.000 3/12348 510.0 0.327 0.327 0.277 -0.000 -0.000 0.000 3/12348 520.0 0.321 0.321 0.272 -0.000 -0.000 0.000 3/12348 530.0 0.316 0.316 0.267 -0.000 -0.000 0.000 3/12348 540.0 0.310 0.310 0.262 -0.000 -0.000 0.000 3/12348 550.0 0.305 0.305 0.257 -0.000 -0.000 0.000 3/12348 560.0 0.300 0.300 0.253 -0.000 -0.000 0.000 3/12348 570.0 0.295 0.295 0.249 -0.000 -0.000 0.000 3/12348 580.0 0.291 0.291 0.245 -0.000 -0.000 0.000 3/12348 590.0 0.286 0.286 0.241 -0.000 -0.000 0.000 3/12348 600.0 0.282 0.282 0.237 -0.000 -0.000 0.000 3/12348 610.0 0.278 0.278 0.233 -0.000 -0.000 0.000 3/12348 620.0 0.274 0.274 0.229 -0.000 -0.000 0.000 3/12348 630.0 0.270 0.270 0.226 -0.000 -0.000 0.000 3/12348 640.0 0.266 0.266 0.222 -0.000 -0.000 0.000 3/12348 650.0 0.263 0.263 0.219 -0.000 -0.000 0.000 3/12348 660.0 0.259 0.259 0.216 -0.000 -0.000 0.000 3/12348 670.0 0.256 0.256 0.213 -0.000 -0.000 0.000 3/12348 680.0 0.252 0.252 0.210 -0.000 -0.000 0.000 3/12348 690.0 0.249 0.249 0.207 -0.000 -0.000 0.000 3/12348 700.0 0.246 0.246 0.204 -0.000 -0.000 0.000 3/12348 710.0 0.243 0.243 0.201 -0.000 -0.000 0.000 3/12348 720.0 0.240 0.240 0.199 -0.000 -0.000 0.000 3/12348 730.0 0.237 0.237 0.196 -0.000 -0.000 0.000 3/12348 740.0 0.234 0.234 0.194 -0.000 -0.000 0.000 3/12348 750.0 0.231 0.231 0.191 -0.000 -0.000 0.000 3/12348 760.0 0.229 0.229 0.189 -0.000 -0.000 0.000 3/12348 770.0 0.226 0.226 0.186 -0.000 -0.000 0.000 3/12348 780.0 0.224 0.224 0.184 -0.000 -0.000 0.000 3/12348 790.0 0.221 0.221 0.182 -0.000 -0.000 0.000 3/12348 800.0 0.219 0.219 0.180 -0.000 -0.000 0.000 3/12348 810.0 0.216 0.216 0.178 -0.000 -0.000 0.000 3/12348 820.0 0.214 0.214 0.175 -0.000 -0.000 0.000 3/12348 830.0 0.212 0.212 0.173 -0.000 -0.000 0.000 3/12348 840.0 0.210 0.210 0.171 -0.000 -0.000 0.000 3/12348 850.0 0.207 0.207 0.170 -0.000 -0.000 0.000 3/12348 860.0 0.205 0.205 0.168 -0.000 -0.000 0.000 3/12348 870.0 0.203 0.203 0.166 -0.000 -0.000 0.000 3/12348 880.0 0.201 0.201 0.164 -0.000 -0.000 0.000 3/12348 890.0 0.199 0.199 0.162 -0.000 -0.000 0.000 3/12348 900.0 0.197 0.197 0.161 -0.000 -0.000 0.000 3/12348 910.0 0.196 0.196 0.159 -0.000 -0.000 0.000 3/12348 920.0 0.194 0.194 0.157 -0.000 -0.000 0.000 3/12348 930.0 0.192 0.192 0.156 -0.000 -0.000 0.000 3/12348 940.0 0.190 0.190 0.154 -0.000 -0.000 0.000 3/12348 950.0 0.188 0.188 0.153 -0.000 -0.000 0.000 3/12348 960.0 0.187 0.187 0.151 -0.000 -0.000 0.000 3/12348 970.0 0.185 0.185 0.150 -0.000 -0.000 0.000 3/12348 980.0 0.183 0.183 0.148 -0.000 -0.000 0.000 3/12348 990.0 0.182 0.182 0.147 -0.000 -0.000 0.000 3/12348 1000.0 0.180 0.180 0.145 -0.000 -0.000 0.000 3/12348 Thermal conductivity related properties were written into "kappa-m7712.hdf5". Summary of calculation was written in "phono3py.yaml". -------------------------[time 2026-01-08 05:14:21]------------------------- _ ___ _ __ __| | / _ \ '_ \ / _` | | __/ | | | (_| | \___|_| |_|\__,_|