----------------------------- ------- calculate fc2 ------- ----------------------------- _ _ __ | |__ ___ _ __ ___ _ __ _ _ | '_ \| '_ \ / _ \| '_ \ / _ \ | '_ \| | | | | |_) | | | | (_) | | | | (_) || |_) | |_| | | .__/|_| |_|\___/|_| |_|\___(_) .__/ \__, | |_| |_| |___/ 2.47.1 -------------------------[time 2026-01-08 05:59:19]------------------------- 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 7.343228150000000 0.000000000000000 0.000000000000000 b 0.000000000000000 7.343228150000000 0.000000000000000 c 0.000000000000000 0.000000000000000 4.319435080000000 Atomic positions (fractional): *1 K 0.00000000000000 0.50000000000000 0.50000000000000 39.098 2 K 0.50000000000000 0.00000000000000 0.50000000000000 39.098 *3 Br 0.76574899663697 0.76574899663697 0.00000000000000 79.904 4 Br 0.23425100336303 0.23425100336303 0.00000000000000 79.904 5 Br 0.76574899663697 0.23425100336303 0.00000000000000 79.904 6 Br 0.23425100336303 0.76574899663697 0.00000000000000 79.904 *7 Pd 0.00000000000000 0.00000000000000 0.00000000000000 106.420 -------------------------------- unit cell --------------------------------- Lattice vectors: a 7.343228150000000 0.000000000000000 0.000000000000000 b 0.000000000000000 7.343228150000000 0.000000000000000 c 0.000000000000000 0.000000000000000 4.319435080000000 Atomic positions (fractional): *1 K 0.00000000000000 0.50000000000000 0.50000000000000 39.098 > 1 2 K 0.50000000000000 0.00000000000000 0.50000000000000 39.098 > 2 *3 Br 0.76574899663697 0.76574899663697 0.00000000000000 79.904 > 3 4 Br 0.23425100336303 0.23425100336303 0.00000000000000 79.904 > 4 5 Br 0.76574899663697 0.23425100336303 0.00000000000000 79.904 > 5 6 Br 0.23425100336303 0.76574899663697 0.00000000000000 79.904 > 6 *7 Pd 0.00000000000000 0.00000000000000 0.00000000000000 106.420 > 7 -------------------------------- super cell -------------------------------- Lattice vectors: a 14.686456300000000 0.000000000000000 0.000000000000000 b 0.000000000000000 14.686456300000000 0.000000000000000 c 0.000000000000000 0.000000000000000 17.277740319999999 Atomic positions (fractional): *1 K 0.00000000000000 0.25000000000000 0.12500000000000 39.098 > 1 2 K 0.50000000000000 0.25000000000000 0.12500000000000 39.098 > 1 3 K 0.00000000000000 0.75000000000000 0.12500000000000 39.098 > 1 4 K 0.50000000000000 0.75000000000000 0.12500000000000 39.098 > 1 5 K 0.00000000000000 0.25000000000000 0.37500000000000 39.098 > 1 6 K 0.50000000000000 0.25000000000000 0.37500000000000 39.098 > 1 7 K 0.00000000000000 0.75000000000000 0.37500000000000 39.098 > 1 8 K 0.50000000000000 0.75000000000000 0.37500000000000 39.098 > 1 9 K 0.00000000000000 0.25000000000000 0.62500000000000 39.098 > 1 10 K 0.50000000000000 0.25000000000000 0.62500000000000 39.098 > 1 11 K 0.00000000000000 0.75000000000000 0.62500000000000 39.098 > 1 12 K 0.50000000000000 0.75000000000000 0.62500000000000 39.098 > 1 13 K 0.00000000000000 0.25000000000000 0.87500000000000 39.098 > 1 14 K 0.50000000000000 0.25000000000000 0.87500000000000 39.098 > 1 15 K 0.00000000000000 0.75000000000000 0.87500000000000 39.098 > 1 16 K 0.50000000000000 0.75000000000000 0.87500000000000 39.098 > 1 17 K 0.25000000000000 0.00000000000000 0.12500000000000 39.098 > 2 18 K 0.75000000000000 0.00000000000000 0.12500000000000 39.098 > 2 19 K 0.25000000000000 0.50000000000000 0.12500000000000 39.098 > 2 20 K 0.75000000000000 0.50000000000000 0.12500000000000 39.098 > 2 21 K 0.25000000000000 0.00000000000000 0.37500000000000 39.098 > 2 22 K 0.75000000000000 0.00000000000000 0.37500000000000 39.098 > 2 23 K 0.25000000000000 0.50000000000000 0.37500000000000 39.098 > 2 24 K 0.75000000000000 0.50000000000000 0.37500000000000 39.098 > 2 25 K 0.25000000000000 0.00000000000000 0.62500000000000 39.098 > 2 26 K 0.75000000000000 0.00000000000000 0.62500000000000 39.098 > 2 27 K 0.25000000000000 0.50000000000000 0.62500000000000 39.098 > 2 28 K 0.75000000000000 0.50000000000000 0.62500000000000 39.098 > 2 29 K 0.25000000000000 0.00000000000000 0.87500000000000 39.098 > 2 30 K 0.75000000000000 0.00000000000000 0.87500000000000 39.098 > 2 31 K 0.25000000000000 0.50000000000000 0.87500000000000 39.098 > 2 32 K 0.75000000000000 0.50000000000000 0.87500000000000 39.098 > 2 *33 Br 0.38287449831849 0.38287449831849 0.00000000000000 79.904 > 3 34 Br 0.88287449831849 0.38287449831849 0.00000000000000 79.904 > 3 35 Br 0.38287449831849 0.88287449831849 0.00000000000000 79.904 > 3 36 Br 0.88287449831849 0.88287449831849 0.00000000000000 79.904 > 3 37 Br 0.38287449831849 0.38287449831849 0.25000000000000 79.904 > 3 38 Br 0.88287449831849 0.38287449831849 0.25000000000000 79.904 > 3 39 Br 0.38287449831849 0.88287449831849 0.25000000000000 79.904 > 3 40 Br 0.88287449831849 0.88287449831849 0.25000000000000 79.904 > 3 41 Br 0.38287449831849 0.38287449831849 0.50000000000000 79.904 > 3 42 Br 0.88287449831849 0.38287449831849 0.50000000000000 79.904 > 3 43 Br 0.38287449831849 0.88287449831849 0.50000000000000 79.904 > 3 44 Br 0.88287449831849 0.88287449831849 0.50000000000000 79.904 > 3 45 Br 0.38287449831849 0.38287449831849 0.75000000000000 79.904 > 3 46 Br 0.88287449831849 0.38287449831849 0.75000000000000 79.904 > 3 47 Br 0.38287449831849 0.88287449831849 0.75000000000000 79.904 > 3 48 Br 0.88287449831849 0.88287449831849 0.75000000000000 79.904 > 3 49 Br 0.11712550168151 0.11712550168151 0.00000000000000 79.904 > 4 50 Br 0.61712550168151 0.11712550168151 0.00000000000000 79.904 > 4 51 Br 0.11712550168151 0.61712550168151 0.00000000000000 79.904 > 4 52 Br 0.61712550168151 0.61712550168151 0.00000000000000 79.904 > 4 53 Br 0.11712550168151 0.11712550168151 0.25000000000000 79.904 > 4 54 Br 0.61712550168151 0.11712550168151 0.25000000000000 79.904 > 4 55 Br 0.11712550168151 0.61712550168151 0.25000000000000 79.904 > 4 56 Br 0.61712550168151 0.61712550168151 0.25000000000000 79.904 > 4 57 Br 0.11712550168151 0.11712550168151 0.50000000000000 79.904 > 4 58 Br 0.61712550168151 0.11712550168151 0.50000000000000 79.904 > 4 59 Br 0.11712550168151 0.61712550168151 0.50000000000000 79.904 > 4 60 Br 0.61712550168151 0.61712550168151 0.50000000000000 79.904 > 4 61 Br 0.11712550168151 0.11712550168151 0.75000000000000 79.904 > 4 62 Br 0.61712550168151 0.11712550168151 0.75000000000000 79.904 > 4 63 Br 0.11712550168151 0.61712550168151 0.75000000000000 79.904 > 4 64 Br 0.61712550168151 0.61712550168151 0.75000000000000 79.904 > 4 65 Br 0.38287449831849 0.11712550168151 0.00000000000000 79.904 > 5 66 Br 0.88287449831849 0.11712550168151 0.00000000000000 79.904 > 5 67 Br 0.38287449831849 0.61712550168151 0.00000000000000 79.904 > 5 68 Br 0.88287449831849 0.61712550168151 0.00000000000000 79.904 > 5 69 Br 0.38287449831849 0.11712550168151 0.25000000000000 79.904 > 5 70 Br 0.88287449831849 0.11712550168151 0.25000000000000 79.904 > 5 71 Br 0.38287449831849 0.61712550168151 0.25000000000000 79.904 > 5 72 Br 0.88287449831849 0.61712550168151 0.25000000000000 79.904 > 5 73 Br 0.38287449831849 0.11712550168151 0.50000000000000 79.904 > 5 74 Br 0.88287449831849 0.11712550168151 0.50000000000000 79.904 > 5 75 Br 0.38287449831849 0.61712550168151 0.50000000000000 79.904 > 5 76 Br 0.88287449831849 0.61712550168151 0.50000000000000 79.904 > 5 77 Br 0.38287449831849 0.11712550168151 0.75000000000000 79.904 > 5 78 Br 0.88287449831849 0.11712550168151 0.75000000000000 79.904 > 5 79 Br 0.38287449831849 0.61712550168151 0.75000000000000 79.904 > 5 80 Br 0.88287449831849 0.61712550168151 0.75000000000000 79.904 > 5 81 Br 0.11712550168151 0.38287449831849 0.00000000000000 79.904 > 6 82 Br 0.61712550168151 0.38287449831849 0.00000000000000 79.904 > 6 83 Br 0.11712550168151 0.88287449831849 0.00000000000000 79.904 > 6 84 Br 0.61712550168151 0.88287449831849 0.00000000000000 79.904 > 6 85 Br 0.11712550168151 0.38287449831849 0.25000000000000 79.904 > 6 86 Br 0.61712550168151 0.38287449831849 0.25000000000000 79.904 > 6 87 Br 0.11712550168151 0.88287449831849 0.25000000000000 79.904 > 6 88 Br 0.61712550168151 0.88287449831849 0.25000000000000 79.904 > 6 89 Br 0.11712550168151 0.38287449831849 0.50000000000000 79.904 > 6 90 Br 0.61712550168151 0.38287449831849 0.50000000000000 79.904 > 6 91 Br 0.11712550168151 0.88287449831849 0.50000000000000 79.904 > 6 92 Br 0.61712550168151 0.88287449831849 0.50000000000000 79.904 > 6 93 Br 0.11712550168151 0.38287449831849 0.75000000000000 79.904 > 6 94 Br 0.61712550168151 0.38287449831849 0.75000000000000 79.904 > 6 95 Br 0.11712550168151 0.88287449831849 0.75000000000000 79.904 > 6 96 Br 0.61712550168151 0.88287449831849 0.75000000000000 79.904 > 6 *97 Pd 0.00000000000000 0.00000000000000 0.00000000000000 106.420 > 7 98 Pd 0.50000000000000 0.00000000000000 0.00000000000000 106.420 > 7 99 Pd 0.00000000000000 0.50000000000000 0.00000000000000 106.420 > 7 100 Pd 0.50000000000000 0.50000000000000 0.00000000000000 106.420 > 7 101 Pd 0.00000000000000 0.00000000000000 0.25000000000000 106.420 > 7 102 Pd 0.50000000000000 0.00000000000000 0.25000000000000 106.420 > 7 103 Pd 0.00000000000000 0.50000000000000 0.25000000000000 106.420 > 7 104 Pd 0.50000000000000 0.50000000000000 0.25000000000000 106.420 > 7 105 Pd 0.00000000000000 0.00000000000000 0.50000000000000 106.420 > 7 106 Pd 0.50000000000000 0.00000000000000 0.50000000000000 106.420 > 7 107 Pd 0.00000000000000 0.50000000000000 0.50000000000000 106.420 > 7 108 Pd 0.50000000000000 0.50000000000000 0.50000000000000 106.420 > 7 109 Pd 0.00000000000000 0.00000000000000 0.75000000000000 106.420 > 7 110 Pd 0.50000000000000 0.00000000000000 0.75000000000000 106.420 > 7 111 Pd 0.00000000000000 0.50000000000000 0.75000000000000 106.420 > 7 112 Pd 0.50000000000000 0.50000000000000 0.75000000000000 106.420 > 7 ---------------------------------------------------------------------------- NAC parameters were read from "phonopy_mlp_eval_fc2_dataset.yaml.xz". --------------------------- Dielectric constant ---------------------------- 3.4720652 0.0000000 0.0000000 0.0000000 3.4720652 0.0000000 0.0000000 0.0000000 2.6281798 -------------------------- Born effective charges -------------------------- 1 K 0.6267702 0.0000000 0.0000000 0.0000000 1.6407140 0.0000000 0.0000000 0.0000000 1.3035597 2 K 1.6407140 0.0000000 0.0000000 0.0000000 0.6267702 0.0000000 0.0000000 0.0000000 1.3035597 3 Br -0.7478010 -0.3593859 0.0000000 -0.3593859 -0.7478010 0.0000000 0.0000000 0.0000000 -0.6107978 4 Br -0.7478010 -0.3593859 0.0000000 -0.3593859 -0.7478010 0.0000000 0.0000000 0.0000000 -0.6107978 5 Br -0.7478010 0.3593859 0.0000000 0.3593859 -0.7478010 0.0000000 0.0000000 0.0000000 -0.6107978 6 Br -0.7478010 0.3593859 0.0000000 0.3593859 -0.7478010 0.0000000 0.0000000 0.0000000 -0.6107978 7 Pd 0.7237196 0.0000000 0.0000000 0.0000000 0.7237196 0.0000000 0.0000000 0.0000000 -0.1639281 ---------------------------------------------------------------------------- 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: 0.212 Solver: Calculate X.T @ X and X.T @ y (disp @ compr @ eigvecs).T @ (disp @ compr @ eigvecs): 0.218 --------------------------------- Symfc end -------------------------------- Max drift of force constants: 0.00000000 (yy) 0.00000000 (yy) 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 05:59:23]------------------------- _ ___ _ __ __| | / _ \ '_ \ / _` | | __/ | | | (_| | \___|_| |_|\__,_| ---------------------------- ------ calculate fc3 ------- ---------------------------- _ _____ _ __ | |__ ___ _ __ ___|___ / _ __ _ _ | '_ \| '_ \ / _ \| '_ \ / _ \ |_ \| '_ \| | | | | |_) | | | | (_) | | | | (_) |__) | |_) | |_| | | .__/|_| |_|\___/|_| |_|\___/____/| .__/ \__, | |_| |_| |___/ 3.23.0 -------------------------[time 2026-01-08 05:59:23]------------------------- 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 7.343228150000000 0.000000000000000 0.000000000000000 b 0.000000000000000 7.343228150000000 0.000000000000000 c 0.000000000000000 0.000000000000000 4.319435080000000 Atomic positions (fractional): 1 K 0.00000000000000 0.50000000000000 0.50000000000000 39.098 2 K 0.50000000000000 0.00000000000000 0.50000000000000 39.098 3 Br 0.76574899663697 0.76574899663697 0.00000000000000 79.904 4 Br 0.23425100336303 0.23425100336303 0.00000000000000 79.904 5 Br 0.76574899663697 0.23425100336303 0.00000000000000 79.904 6 Br 0.23425100336303 0.76574899663697 0.00000000000000 79.904 7 Pd 0.00000000000000 0.00000000000000 0.00000000000000 106.420 -------------------------------- supercell --------------------------------- Lattice vectors: a 14.686456300000000 0.000000000000000 0.000000000000000 b 0.000000000000000 14.686456300000000 0.000000000000000 c 0.000000000000000 0.000000000000000 17.277740319999999 Atomic positions (fractional): 1 K 0.00000000000000 0.25000000000000 0.12500000000000 39.098 > 1 2 K 0.50000000000000 0.25000000000000 0.12500000000000 39.098 > 1 3 K 0.00000000000000 0.75000000000000 0.12500000000000 39.098 > 1 4 K 0.50000000000000 0.75000000000000 0.12500000000000 39.098 > 1 5 K 0.00000000000000 0.25000000000000 0.37500000000000 39.098 > 1 6 K 0.50000000000000 0.25000000000000 0.37500000000000 39.098 > 1 7 K 0.00000000000000 0.75000000000000 0.37500000000000 39.098 > 1 8 K 0.50000000000000 0.75000000000000 0.37500000000000 39.098 > 1 9 K 0.00000000000000 0.25000000000000 0.62500000000000 39.098 > 1 10 K 0.50000000000000 0.25000000000000 0.62500000000000 39.098 > 1 11 K 0.00000000000000 0.75000000000000 0.62500000000000 39.098 > 1 12 K 0.50000000000000 0.75000000000000 0.62500000000000 39.098 > 1 13 K 0.00000000000000 0.25000000000000 0.87500000000000 39.098 > 1 14 K 0.50000000000000 0.25000000000000 0.87500000000000 39.098 > 1 15 K 0.00000000000000 0.75000000000000 0.87500000000000 39.098 > 1 16 K 0.50000000000000 0.75000000000000 0.87500000000000 39.098 > 1 17 K 0.25000000000000 0.00000000000000 0.12500000000000 39.098 > 17 18 K 0.75000000000000 0.00000000000000 0.12500000000000 39.098 > 17 19 K 0.25000000000000 0.50000000000000 0.12500000000000 39.098 > 17 20 K 0.75000000000000 0.50000000000000 0.12500000000000 39.098 > 17 21 K 0.25000000000000 0.00000000000000 0.37500000000000 39.098 > 17 22 K 0.75000000000000 0.00000000000000 0.37500000000000 39.098 > 17 23 K 0.25000000000000 0.50000000000000 0.37500000000000 39.098 > 17 24 K 0.75000000000000 0.50000000000000 0.37500000000000 39.098 > 17 25 K 0.25000000000000 0.00000000000000 0.62500000000000 39.098 > 17 26 K 0.75000000000000 0.00000000000000 0.62500000000000 39.098 > 17 27 K 0.25000000000000 0.50000000000000 0.62500000000000 39.098 > 17 28 K 0.75000000000000 0.50000000000000 0.62500000000000 39.098 > 17 29 K 0.25000000000000 0.00000000000000 0.87500000000000 39.098 > 17 30 K 0.75000000000000 0.00000000000000 0.87500000000000 39.098 > 17 31 K 0.25000000000000 0.50000000000000 0.87500000000000 39.098 > 17 32 K 0.75000000000000 0.50000000000000 0.87500000000000 39.098 > 17 33 Br 0.38287449831849 0.38287449831849 0.00000000000000 79.904 > 33 34 Br 0.88287449831849 0.38287449831849 0.00000000000000 79.904 > 33 35 Br 0.38287449831849 0.88287449831849 0.00000000000000 79.904 > 33 36 Br 0.88287449831849 0.88287449831849 0.00000000000000 79.904 > 33 37 Br 0.38287449831849 0.38287449831849 0.25000000000000 79.904 > 33 38 Br 0.88287449831849 0.38287449831849 0.25000000000000 79.904 > 33 39 Br 0.38287449831849 0.88287449831849 0.25000000000000 79.904 > 33 40 Br 0.88287449831849 0.88287449831849 0.25000000000000 79.904 > 33 41 Br 0.38287449831849 0.38287449831849 0.50000000000000 79.904 > 33 42 Br 0.88287449831849 0.38287449831849 0.50000000000000 79.904 > 33 43 Br 0.38287449831849 0.88287449831849 0.50000000000000 79.904 > 33 44 Br 0.88287449831849 0.88287449831849 0.50000000000000 79.904 > 33 45 Br 0.38287449831849 0.38287449831849 0.75000000000000 79.904 > 33 46 Br 0.88287449831849 0.38287449831849 0.75000000000000 79.904 > 33 47 Br 0.38287449831849 0.88287449831849 0.75000000000000 79.904 > 33 48 Br 0.88287449831849 0.88287449831849 0.75000000000000 79.904 > 33 49 Br 0.11712550168151 0.11712550168151 0.00000000000000 79.904 > 49 50 Br 0.61712550168151 0.11712550168151 0.00000000000000 79.904 > 49 51 Br 0.11712550168151 0.61712550168151 0.00000000000000 79.904 > 49 52 Br 0.61712550168151 0.61712550168151 0.00000000000000 79.904 > 49 53 Br 0.11712550168151 0.11712550168151 0.25000000000000 79.904 > 49 54 Br 0.61712550168151 0.11712550168151 0.25000000000000 79.904 > 49 55 Br 0.11712550168151 0.61712550168151 0.25000000000000 79.904 > 49 56 Br 0.61712550168151 0.61712550168151 0.25000000000000 79.904 > 49 57 Br 0.11712550168151 0.11712550168151 0.50000000000000 79.904 > 49 58 Br 0.61712550168151 0.11712550168151 0.50000000000000 79.904 > 49 59 Br 0.11712550168151 0.61712550168151 0.50000000000000 79.904 > 49 60 Br 0.61712550168151 0.61712550168151 0.50000000000000 79.904 > 49 61 Br 0.11712550168151 0.11712550168151 0.75000000000000 79.904 > 49 62 Br 0.61712550168151 0.11712550168151 0.75000000000000 79.904 > 49 63 Br 0.11712550168151 0.61712550168151 0.75000000000000 79.904 > 49 64 Br 0.61712550168151 0.61712550168151 0.75000000000000 79.904 > 49 65 Br 0.38287449831849 0.11712550168151 0.00000000000000 79.904 > 65 66 Br 0.88287449831849 0.11712550168151 0.00000000000000 79.904 > 65 67 Br 0.38287449831849 0.61712550168151 0.00000000000000 79.904 > 65 68 Br 0.88287449831849 0.61712550168151 0.00000000000000 79.904 > 65 69 Br 0.38287449831849 0.11712550168151 0.25000000000000 79.904 > 65 70 Br 0.88287449831849 0.11712550168151 0.25000000000000 79.904 > 65 71 Br 0.38287449831849 0.61712550168151 0.25000000000000 79.904 > 65 72 Br 0.88287449831849 0.61712550168151 0.25000000000000 79.904 > 65 73 Br 0.38287449831849 0.11712550168151 0.50000000000000 79.904 > 65 74 Br 0.88287449831849 0.11712550168151 0.50000000000000 79.904 > 65 75 Br 0.38287449831849 0.61712550168151 0.50000000000000 79.904 > 65 76 Br 0.88287449831849 0.61712550168151 0.50000000000000 79.904 > 65 77 Br 0.38287449831849 0.11712550168151 0.75000000000000 79.904 > 65 78 Br 0.88287449831849 0.11712550168151 0.75000000000000 79.904 > 65 79 Br 0.38287449831849 0.61712550168151 0.75000000000000 79.904 > 65 80 Br 0.88287449831849 0.61712550168151 0.75000000000000 79.904 > 65 81 Br 0.11712550168151 0.38287449831849 0.00000000000000 79.904 > 81 82 Br 0.61712550168151 0.38287449831849 0.00000000000000 79.904 > 81 83 Br 0.11712550168151 0.88287449831849 0.00000000000000 79.904 > 81 84 Br 0.61712550168151 0.88287449831849 0.00000000000000 79.904 > 81 85 Br 0.11712550168151 0.38287449831849 0.25000000000000 79.904 > 81 86 Br 0.61712550168151 0.38287449831849 0.25000000000000 79.904 > 81 87 Br 0.11712550168151 0.88287449831849 0.25000000000000 79.904 > 81 88 Br 0.61712550168151 0.88287449831849 0.25000000000000 79.904 > 81 89 Br 0.11712550168151 0.38287449831849 0.50000000000000 79.904 > 81 90 Br 0.61712550168151 0.38287449831849 0.50000000000000 79.904 > 81 91 Br 0.11712550168151 0.88287449831849 0.50000000000000 79.904 > 81 92 Br 0.61712550168151 0.88287449831849 0.50000000000000 79.904 > 81 93 Br 0.11712550168151 0.38287449831849 0.75000000000000 79.904 > 81 94 Br 0.61712550168151 0.38287449831849 0.75000000000000 79.904 > 81 95 Br 0.11712550168151 0.88287449831849 0.75000000000000 79.904 > 81 96 Br 0.61712550168151 0.88287449831849 0.75000000000000 79.904 > 81 97 Pd 0.00000000000000 0.00000000000000 0.00000000000000 106.420 > 97 98 Pd 0.50000000000000 0.00000000000000 0.00000000000000 106.420 > 97 99 Pd 0.00000000000000 0.50000000000000 0.00000000000000 106.420 > 97 100 Pd 0.50000000000000 0.50000000000000 0.00000000000000 106.420 > 97 101 Pd 0.00000000000000 0.00000000000000 0.25000000000000 106.420 > 97 102 Pd 0.50000000000000 0.00000000000000 0.25000000000000 106.420 > 97 103 Pd 0.00000000000000 0.50000000000000 0.25000000000000 106.420 > 97 104 Pd 0.50000000000000 0.50000000000000 0.25000000000000 106.420 > 97 105 Pd 0.00000000000000 0.00000000000000 0.50000000000000 106.420 > 97 106 Pd 0.50000000000000 0.00000000000000 0.50000000000000 106.420 > 97 107 Pd 0.00000000000000 0.50000000000000 0.50000000000000 106.420 > 97 108 Pd 0.50000000000000 0.50000000000000 0.50000000000000 106.420 > 97 109 Pd 0.00000000000000 0.00000000000000 0.75000000000000 106.420 > 97 110 Pd 0.50000000000000 0.00000000000000 0.75000000000000 106.420 > 97 111 Pd 0.00000000000000 0.50000000000000 0.75000000000000 106.420 > 97 112 Pd 0.50000000000000 0.50000000000000 0.75000000000000 106.420 > 97 ---------------------------------------------------------------------------- NAC parameters were read from "phono3py_mlp_eval_fc3_disp.yaml.xz". --------------------------- Dielectric constant ---------------------------- 3.4720652 0.0000000 0.0000000 0.0000000 3.4720652 0.0000000 0.0000000 0.0000000 2.6281798 -------------------------- Born effective charges -------------------------- 1 K 0.6267702 0.0000000 0.0000000 0.0000000 1.6407140 0.0000000 0.0000000 0.0000000 1.3035597 2 K 1.6407140 0.0000000 0.0000000 0.0000000 0.6267702 0.0000000 0.0000000 0.0000000 1.3035597 3 Br -0.7478010 -0.3593859 0.0000000 -0.3593859 -0.7478010 0.0000000 0.0000000 0.0000000 -0.6107978 4 Br -0.7478010 -0.3593859 0.0000000 -0.3593859 -0.7478010 0.0000000 0.0000000 0.0000000 -0.6107978 5 Br -0.7478010 0.3593859 0.0000000 0.3593859 -0.7478010 0.0000000 0.0000000 0.0000000 -0.6107978 6 Br -0.7478010 0.3593859 0.0000000 0.3593859 -0.7478010 0.0000000 0.0000000 0.0000000 -0.6107978 7 Pd 0.7237196 0.0000000 0.0000000 0.0000000 0.7237196 0.0000000 0.0000000 0.0000000 -0.1639281 ---------------------------------------------------------------------------- Sets of supercell forces were read from "FORCES_FC3.xz". Displacement dataset for fc3 was read from "phono3py_mlp_eval_fc3_disp.yaml.xz". ----------------------------- Force constants ------------------------------ Computing fc3[ 1, x, x ] using numpy.linalg.pinv. Displacements (in Angstrom): [ 0.0100 0.0000 0.0000] [-0.0100 0.0000 0.0000] [ 0.0000 0.0100 0.0000] [ 0.0000 -0.0100 0.0000] [ 0.0000 0.0000 0.0100] [ 0.0000 0.0000 -0.0100] Computing fc3[ 33, x, x ] using numpy.linalg.pinv. Displacements (in Angstrom): [ 0.0100 0.0000 0.0000] [-0.0100 0.0000 0.0000] [ 0.0000 0.0000 0.0100] [ 0.0000 0.0000 -0.0100] Computing fc3[ 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: 0.00000004 (yyz) 0.00000004 (yyz) 0.00000004 (yzy) fc3 was written into "fc3.hdf5". Max drift of fc2: 0.00000000 (yy) 0.00000000 (yy) 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 05:59:28]------------------------- _ ___ _ __ __| | / _ \ '_ \ / _` | | __/ | | | (_| | \___|_| |_|\__,_| ---------------------------- ------ calculate LTC ------- ---------------------------- _ _____ _ __ | |__ ___ _ __ ___|___ / _ __ _ _ | '_ \| '_ \ / _ \| '_ \ / _ \ |_ \| '_ \| | | | | |_) | | | | (_) | | | | (_) |__) | |_) | |_| | | .__/|_| |_|\___/|_| |_|\___/____/| .__/ \__, | |_| |_| |___/ 3.23.0 -------------------------[time 2026-01-08 05:59:29]------------------------- 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 7.343228150000000 0.000000000000000 0.000000000000000 b 0.000000000000000 7.343228150000000 0.000000000000000 c 0.000000000000000 0.000000000000000 4.319435080000000 Atomic positions (fractional): 1 K 0.00000000000000 0.50000000000000 0.50000000000000 39.098 2 K 0.50000000000000 0.00000000000000 0.50000000000000 39.098 3 Br 0.76574899663697 0.76574899663697 0.00000000000000 79.904 4 Br 0.23425100336303 0.23425100336303 0.00000000000000 79.904 5 Br 0.76574899663697 0.23425100336303 0.00000000000000 79.904 6 Br 0.23425100336303 0.76574899663697 0.00000000000000 79.904 7 Pd 0.00000000000000 0.00000000000000 0.00000000000000 106.420 -------------------------------- supercell --------------------------------- Lattice vectors: a 14.686456300000000 0.000000000000000 0.000000000000000 b 0.000000000000000 14.686456300000000 0.000000000000000 c 0.000000000000000 0.000000000000000 17.277740319999999 Atomic positions (fractional): 1 K 0.00000000000000 0.25000000000000 0.12500000000000 39.098 > 1 2 K 0.50000000000000 0.25000000000000 0.12500000000000 39.098 > 1 3 K 0.00000000000000 0.75000000000000 0.12500000000000 39.098 > 1 4 K 0.50000000000000 0.75000000000000 0.12500000000000 39.098 > 1 5 K 0.00000000000000 0.25000000000000 0.37500000000000 39.098 > 1 6 K 0.50000000000000 0.25000000000000 0.37500000000000 39.098 > 1 7 K 0.00000000000000 0.75000000000000 0.37500000000000 39.098 > 1 8 K 0.50000000000000 0.75000000000000 0.37500000000000 39.098 > 1 9 K 0.00000000000000 0.25000000000000 0.62500000000000 39.098 > 1 10 K 0.50000000000000 0.25000000000000 0.62500000000000 39.098 > 1 11 K 0.00000000000000 0.75000000000000 0.62500000000000 39.098 > 1 12 K 0.50000000000000 0.75000000000000 0.62500000000000 39.098 > 1 13 K 0.00000000000000 0.25000000000000 0.87500000000000 39.098 > 1 14 K 0.50000000000000 0.25000000000000 0.87500000000000 39.098 > 1 15 K 0.00000000000000 0.75000000000000 0.87500000000000 39.098 > 1 16 K 0.50000000000000 0.75000000000000 0.87500000000000 39.098 > 1 17 K 0.25000000000000 0.00000000000000 0.12500000000000 39.098 > 17 18 K 0.75000000000000 0.00000000000000 0.12500000000000 39.098 > 17 19 K 0.25000000000000 0.50000000000000 0.12500000000000 39.098 > 17 20 K 0.75000000000000 0.50000000000000 0.12500000000000 39.098 > 17 21 K 0.25000000000000 0.00000000000000 0.37500000000000 39.098 > 17 22 K 0.75000000000000 0.00000000000000 0.37500000000000 39.098 > 17 23 K 0.25000000000000 0.50000000000000 0.37500000000000 39.098 > 17 24 K 0.75000000000000 0.50000000000000 0.37500000000000 39.098 > 17 25 K 0.25000000000000 0.00000000000000 0.62500000000000 39.098 > 17 26 K 0.75000000000000 0.00000000000000 0.62500000000000 39.098 > 17 27 K 0.25000000000000 0.50000000000000 0.62500000000000 39.098 > 17 28 K 0.75000000000000 0.50000000000000 0.62500000000000 39.098 > 17 29 K 0.25000000000000 0.00000000000000 0.87500000000000 39.098 > 17 30 K 0.75000000000000 0.00000000000000 0.87500000000000 39.098 > 17 31 K 0.25000000000000 0.50000000000000 0.87500000000000 39.098 > 17 32 K 0.75000000000000 0.50000000000000 0.87500000000000 39.098 > 17 33 Br 0.38287449831849 0.38287449831849 0.00000000000000 79.904 > 33 34 Br 0.88287449831849 0.38287449831849 0.00000000000000 79.904 > 33 35 Br 0.38287449831849 0.88287449831849 0.00000000000000 79.904 > 33 36 Br 0.88287449831849 0.88287449831849 0.00000000000000 79.904 > 33 37 Br 0.38287449831849 0.38287449831849 0.25000000000000 79.904 > 33 38 Br 0.88287449831849 0.38287449831849 0.25000000000000 79.904 > 33 39 Br 0.38287449831849 0.88287449831849 0.25000000000000 79.904 > 33 40 Br 0.88287449831849 0.88287449831849 0.25000000000000 79.904 > 33 41 Br 0.38287449831849 0.38287449831849 0.50000000000000 79.904 > 33 42 Br 0.88287449831849 0.38287449831849 0.50000000000000 79.904 > 33 43 Br 0.38287449831849 0.88287449831849 0.50000000000000 79.904 > 33 44 Br 0.88287449831849 0.88287449831849 0.50000000000000 79.904 > 33 45 Br 0.38287449831849 0.38287449831849 0.75000000000000 79.904 > 33 46 Br 0.88287449831849 0.38287449831849 0.75000000000000 79.904 > 33 47 Br 0.38287449831849 0.88287449831849 0.75000000000000 79.904 > 33 48 Br 0.88287449831849 0.88287449831849 0.75000000000000 79.904 > 33 49 Br 0.11712550168151 0.11712550168151 0.00000000000000 79.904 > 49 50 Br 0.61712550168151 0.11712550168151 0.00000000000000 79.904 > 49 51 Br 0.11712550168151 0.61712550168151 0.00000000000000 79.904 > 49 52 Br 0.61712550168151 0.61712550168151 0.00000000000000 79.904 > 49 53 Br 0.11712550168151 0.11712550168151 0.25000000000000 79.904 > 49 54 Br 0.61712550168151 0.11712550168151 0.25000000000000 79.904 > 49 55 Br 0.11712550168151 0.61712550168151 0.25000000000000 79.904 > 49 56 Br 0.61712550168151 0.61712550168151 0.25000000000000 79.904 > 49 57 Br 0.11712550168151 0.11712550168151 0.50000000000000 79.904 > 49 58 Br 0.61712550168151 0.11712550168151 0.50000000000000 79.904 > 49 59 Br 0.11712550168151 0.61712550168151 0.50000000000000 79.904 > 49 60 Br 0.61712550168151 0.61712550168151 0.50000000000000 79.904 > 49 61 Br 0.11712550168151 0.11712550168151 0.75000000000000 79.904 > 49 62 Br 0.61712550168151 0.11712550168151 0.75000000000000 79.904 > 49 63 Br 0.11712550168151 0.61712550168151 0.75000000000000 79.904 > 49 64 Br 0.61712550168151 0.61712550168151 0.75000000000000 79.904 > 49 65 Br 0.38287449831849 0.11712550168151 0.00000000000000 79.904 > 65 66 Br 0.88287449831849 0.11712550168151 0.00000000000000 79.904 > 65 67 Br 0.38287449831849 0.61712550168151 0.00000000000000 79.904 > 65 68 Br 0.88287449831849 0.61712550168151 0.00000000000000 79.904 > 65 69 Br 0.38287449831849 0.11712550168151 0.25000000000000 79.904 > 65 70 Br 0.88287449831849 0.11712550168151 0.25000000000000 79.904 > 65 71 Br 0.38287449831849 0.61712550168151 0.25000000000000 79.904 > 65 72 Br 0.88287449831849 0.61712550168151 0.25000000000000 79.904 > 65 73 Br 0.38287449831849 0.11712550168151 0.50000000000000 79.904 > 65 74 Br 0.88287449831849 0.11712550168151 0.50000000000000 79.904 > 65 75 Br 0.38287449831849 0.61712550168151 0.50000000000000 79.904 > 65 76 Br 0.88287449831849 0.61712550168151 0.50000000000000 79.904 > 65 77 Br 0.38287449831849 0.11712550168151 0.75000000000000 79.904 > 65 78 Br 0.88287449831849 0.11712550168151 0.75000000000000 79.904 > 65 79 Br 0.38287449831849 0.61712550168151 0.75000000000000 79.904 > 65 80 Br 0.88287449831849 0.61712550168151 0.75000000000000 79.904 > 65 81 Br 0.11712550168151 0.38287449831849 0.00000000000000 79.904 > 81 82 Br 0.61712550168151 0.38287449831849 0.00000000000000 79.904 > 81 83 Br 0.11712550168151 0.88287449831849 0.00000000000000 79.904 > 81 84 Br 0.61712550168151 0.88287449831849 0.00000000000000 79.904 > 81 85 Br 0.11712550168151 0.38287449831849 0.25000000000000 79.904 > 81 86 Br 0.61712550168151 0.38287449831849 0.25000000000000 79.904 > 81 87 Br 0.11712550168151 0.88287449831849 0.25000000000000 79.904 > 81 88 Br 0.61712550168151 0.88287449831849 0.25000000000000 79.904 > 81 89 Br 0.11712550168151 0.38287449831849 0.50000000000000 79.904 > 81 90 Br 0.61712550168151 0.38287449831849 0.50000000000000 79.904 > 81 91 Br 0.11712550168151 0.88287449831849 0.50000000000000 79.904 > 81 92 Br 0.61712550168151 0.88287449831849 0.50000000000000 79.904 > 81 93 Br 0.11712550168151 0.38287449831849 0.75000000000000 79.904 > 81 94 Br 0.61712550168151 0.38287449831849 0.75000000000000 79.904 > 81 95 Br 0.11712550168151 0.88287449831849 0.75000000000000 79.904 > 81 96 Br 0.61712550168151 0.88287449831849 0.75000000000000 79.904 > 81 97 Pd 0.00000000000000 0.00000000000000 0.00000000000000 106.420 > 97 98 Pd 0.50000000000000 0.00000000000000 0.00000000000000 106.420 > 97 99 Pd 0.00000000000000 0.50000000000000 0.00000000000000 106.420 > 97 100 Pd 0.50000000000000 0.50000000000000 0.00000000000000 106.420 > 97 101 Pd 0.00000000000000 0.00000000000000 0.25000000000000 106.420 > 97 102 Pd 0.50000000000000 0.00000000000000 0.25000000000000 106.420 > 97 103 Pd 0.00000000000000 0.50000000000000 0.25000000000000 106.420 > 97 104 Pd 0.50000000000000 0.50000000000000 0.25000000000000 106.420 > 97 105 Pd 0.00000000000000 0.00000000000000 0.50000000000000 106.420 > 97 106 Pd 0.50000000000000 0.00000000000000 0.50000000000000 106.420 > 97 107 Pd 0.00000000000000 0.50000000000000 0.50000000000000 106.420 > 97 108 Pd 0.50000000000000 0.50000000000000 0.50000000000000 106.420 > 97 109 Pd 0.00000000000000 0.00000000000000 0.75000000000000 106.420 > 97 110 Pd 0.50000000000000 0.00000000000000 0.75000000000000 106.420 > 97 111 Pd 0.00000000000000 0.50000000000000 0.75000000000000 106.420 > 97 112 Pd 0.50000000000000 0.50000000000000 0.75000000000000 106.420 > 97 ---------------------------------------------------------------------------- NAC parameters were read from "phono3py.yaml". --------------------------- Dielectric constant ---------------------------- 3.4720652 0.0000000 0.0000000 0.0000000 3.4720652 0.0000000 0.0000000 0.0000000 2.6281798 -------------------------- Born effective charges -------------------------- 1 K 0.6267702 0.0000000 0.0000000 0.0000000 1.6407140 0.0000000 0.0000000 0.0000000 1.3035597 2 K 1.6407140 0.0000000 0.0000000 0.0000000 0.6267702 0.0000000 0.0000000 0.0000000 1.3035597 3 Br -0.7478010 -0.3593859 0.0000000 -0.3593859 -0.7478010 0.0000000 0.0000000 0.0000000 -0.6107978 4 Br -0.7478010 -0.3593859 0.0000000 -0.3593859 -0.7478010 0.0000000 0.0000000 0.0000000 -0.6107978 5 Br -0.7478010 0.3593859 0.0000000 0.3593859 -0.7478010 0.0000000 0.0000000 0.0000000 -0.6107978 6 Br -0.7478010 0.3593859 0.0000000 0.3593859 -0.7478010 0.0000000 0.0000000 0.0000000 -0.6107978 7 Pd 0.7237196 0.0000000 0.0000000 0.0000000 0.7237196 0.0000000 0.0000000 0.0000000 -0.1639281 ---------------------------------------------------------------------------- fc3 was read from "fc3.hdf5". fc2 was read from "fc2.hdf5". ----------------------------- Force constants ------------------------------ Max drift of fc3: 0.00000004 (yyz) 0.00000004 (yyz) 0.00000004 (yzy) 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: 0.67, Number of G-points: 297, Lambda: 0.13 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: 1.64e-04 1.64e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 3.09e-04 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 1.449 ( 0.000 0.000 0.000) 0.000 1.449 ( 0.000 0.000 0.000) 0.000 1.643 ( 0.000 0.000 0.000) 0.000 1.949 ( 0.000 0.000 0.000) 0.000 2.312 ( 0.000 0.000 0.000) 0.000 2.312 ( 0.000 0.000 0.000) 0.000 2.853 ( 0.000 0.000 0.000) 0.000 2.926 ( 0.000 0.000 0.000) 0.000 3.022 ( 0.000 0.000 0.000) 0.000 3.022 ( 0.000 0.000 0.000) 0.000 3.602 ( 0.000 0.000 0.000) 0.000 3.658 ( 0.000 0.000 0.000) 0.000 3.717 ( 0.000 0.000 0.000) 0.000 3.717 ( 0.000 0.000 0.000) 0.000 5.075 ( 0.000 0.000 0.000) 0.000 5.697 ( 0.000 0.000 0.000) 0.000 7.746 ( 0.000 0.000 0.000) 0.000 7.746 ( 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: 1.64e-04 1.64e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 3.09e-04 Number of triplets: 112 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.233 ( 12.081 0.000 0.000) 12.081 0.261 ( 13.383 0.000 0.000) 13.383 0.523 ( 25.854 0.000 0.000) 25.854 1.394 ( -5.445 0.000 0.000) 5.445 1.438 ( -0.975 0.000 0.000) 0.975 1.600 ( -4.158 0.000 0.000) 4.158 1.954 ( 0.481 0.000 0.000) 0.481 2.368 ( 5.251 0.000 0.000) 5.251 2.695 ( 0.638 0.000 0.000) 0.638 2.863 ( 0.670 0.000 0.000) 0.670 2.953 ( 2.964 0.000 0.000) 2.964 3.020 ( -0.139 0.000 0.000) 0.139 3.152 ( -6.879 0.000 0.000) 6.879 3.621 ( 1.608 0.000 0.000) 1.608 3.639 ( -1.851 0.000 0.000) 1.851 3.693 ( -2.383 0.000 0.000) 2.383 3.970 ( 1.516 0.000 0.000) 1.516 5.087 ( 1.258 0.000 0.000) 1.258 5.689 ( -0.762 0.000 0.000) 0.762 7.708 ( -3.705 0.000 0.000) 3.705 7.845 ( 0.124 0.000 0.000) 0.124 ======================= Grid point 2 (3/70) ======================= q-point: ( 0.29 0.00 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.64e-04 1.64e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 3.09e-04 Number of triplets: 112 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.463 ( 11.106 0.000 0.000) 11.106 0.519 ( 13.017 0.000 0.000) 13.017 0.982 ( 20.574 0.000 0.000) 20.574 1.249 ( -9.105 0.000 0.000) 9.105 1.416 ( -1.176 0.000 0.000) 1.176 1.496 ( -6.067 0.000 0.000) 6.067 1.965 ( 0.554 0.000 0.000) 0.554 2.487 ( 6.147 0.000 0.000) 6.147 2.710 ( 0.792 0.000 0.000) 0.792 2.871 ( 0.153 0.000 0.000) 0.153 2.986 ( -9.300 0.000 0.000) 9.300 3.020 ( 0.135 0.000 0.000) 0.135 3.034 ( 4.777 0.000 0.000) 4.777 3.590 ( -2.929 0.000 0.000) 2.929 3.634 ( -3.408 0.000 0.000) 3.408 3.654 ( 1.616 0.000 0.000) 1.616 4.002 ( 1.568 0.000 0.000) 1.568 5.119 ( 1.749 0.000 0.000) 1.749 5.671 ( -0.960 0.000 0.000) 0.960 7.619 ( -4.822 0.000 0.000) 4.822 7.848 ( 0.153 0.000 0.000) 0.153 ======================= Grid point 3 (4/70) ======================= q-point: ( 0.43 0.00 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.64e-04 1.64e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 3.09e-04 Number of triplets: 112 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.635 ( 5.384 0.000 0.000) 5.384 0.756 ( 10.365 0.000 0.000) 10.365 1.060 ( -9.203 0.000 0.000) 9.203 1.280 ( 8.697 0.000 0.000) 8.697 1.391 ( -3.586 0.000 0.000) 3.586 1.398 ( -0.511 0.000 0.000) 0.511 1.973 ( 0.232 0.000 0.000) 0.232 2.578 ( 2.644 0.000 0.000) 2.644 2.722 ( 0.393 0.000 0.000) 0.393 2.833 ( -4.974 0.000 0.000) 4.974 2.872 ( 0.011 0.000 0.000) 0.011 3.025 ( 0.286 0.000 0.000) 0.286 3.113 ( 2.565 0.000 0.000) 2.565 3.540 ( -1.748 0.000 0.000) 1.748 3.578 ( -1.769 0.000 0.000) 1.769 3.677 ( 0.666 0.000 0.000) 0.666 4.024 ( 0.613 0.000 0.000) 0.613 5.146 ( 0.854 0.000 0.000) 0.854 5.656 ( -0.431 0.000 0.000) 0.431 7.545 ( -2.228 0.000 0.000) 2.228 7.850 ( 0.068 0.000 0.000) 0.068 ======================= Grid point 8 (5/70) ======================= q-point: ( 0.14 0.14 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.64e-04 1.64e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 3.09e-04 Number of triplets: 112 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.361 ( 8.861 8.861 0.000) 12.532 0.475 ( 11.432 11.432 0.000) 16.167 0.641 ( 15.487 15.487 0.000) 21.902 1.355 ( -4.451 -4.451 0.000) 6.295 1.415 ( -1.687 -1.687 0.000) 2.385 1.561 ( -3.747 -3.747 0.000) 5.299 1.960 ( 0.477 0.477 0.000) 0.674 2.355 ( 0.961 0.961 0.000) 1.359 2.743 ( 2.847 2.847 0.000) 4.026 2.884 ( 1.609 1.609 0.000) 2.276 2.904 ( -4.109 -4.109 0.000) 5.811 2.969 ( 1.975 1.975 0.000) 2.793 3.232 ( 0.630 0.630 0.000) 0.891 3.612 ( -0.539 -0.539 0.000) 0.762 3.620 ( -1.879 -1.879 0.000) 2.658 3.730 ( 0.705 0.705 0.000) 0.997 3.923 ( -1.630 -1.630 0.000) 2.305 5.110 ( 1.613 1.613 0.000) 2.281 5.681 ( -0.746 -0.746 0.000) 1.054 7.715 ( -1.488 -1.488 0.000) 2.104 7.797 ( -2.254 -2.254 0.000) 3.188 ======================= Grid point 9 (6/70) ======================= q-point: ( 0.29 0.14 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.64e-04 1.64e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 3.09e-04 Number of triplets: 175 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.562 ( 11.113 4.257 0.000) 11.900 0.650 ( 8.980 13.802 0.000) 16.466 0.997 ( 16.201 3.238 0.000) 16.521 1.225 ( -8.499 -2.552 0.000) 8.874 1.385 ( -1.324 -2.850 0.000) 3.142 1.474 ( -4.157 -2.379 0.000) 4.789 1.970 ( 0.554 0.474 0.000) 0.729 2.390 ( 1.385 -7.345 0.000) 7.474 2.770 ( 0.083 5.058 0.000) 5.058 2.894 ( 2.710 -2.052 0.000) 3.400 2.905 ( 0.496 3.258 0.000) 3.295 3.036 ( 4.428 0.280 0.000) 4.437 3.181 ( -4.794 7.989 0.000) 9.317 3.571 ( -2.997 -1.978 0.000) 3.590 3.610 ( 0.138 -2.945 0.000) 2.948 3.689 ( -3.445 3.479 0.000) 4.896 3.937 ( 1.812 -5.935 0.000) 6.205 5.142 ( 1.567 1.951 0.000) 2.502 5.663 ( -0.956 -0.725 0.000) 1.200 7.634 ( -5.170 1.219 0.000) 5.312 7.791 ( 0.464 -5.199 0.000) 5.220 ======================= Grid point 10 (7/70) ======================= q-point: ( 0.43 0.14 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.64e-04 1.64e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 3.09e-04 Number of triplets: 175 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.773 ( 9.640 1.772 0.000) 9.802 0.815 ( 6.398 14.930 0.000) 16.243 1.046 ( -8.827 -1.329 0.000) 8.927 1.152 ( -0.035 -7.533 0.000) 7.533 1.366 ( -0.544 -3.149 0.000) 3.196 1.466 ( 2.893 3.031 0.000) 4.190 1.978 ( 0.234 0.478 0.000) 0.532 2.391 ( -0.679 -12.774 0.000) 12.792 2.770 ( 0.060 4.844 0.000) 4.844 2.910 ( 0.072 3.678 0.000) 3.679 2.970 ( 4.095 7.104 0.000) 8.200 3.082 ( -4.530 6.522 0.000) 7.941 3.112 ( 2.545 -0.069 0.000) 2.546 3.519 ( -1.817 -2.142 0.000) 2.809 3.597 ( -1.257 1.196 0.000) 1.735 3.649 ( -0.394 -2.416 0.000) 2.448 3.964 ( 0.774 -5.852 0.000) 5.903 5.166 ( 0.734 1.790 0.000) 1.935 5.649 ( -0.437 -0.730 0.000) 0.851 7.554 ( -2.362 0.891 0.000) 2.525 7.798 ( 0.200 -4.944 0.000) 4.948 ======================= Grid point 16 (8/70) ======================= q-point: ( 0.29 0.29 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.64e-04 1.64e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 3.09e-04 Number of triplets: 112 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.675 ( 7.105 7.105 0.000) 10.048 0.838 ( 6.008 6.008 0.000) 8.497 1.145 ( -5.726 -5.726 0.000) 8.097 1.164 ( 10.913 10.913 0.000) 15.433 1.325 ( -2.788 -2.788 0.000) 3.943 1.413 ( -2.445 -2.445 0.000) 3.457 1.981 ( 0.561 0.561 0.000) 0.793 2.256 ( -6.022 -6.022 0.000) 8.517 2.878 ( 3.158 3.158 0.000) 4.467 2.910 ( 5.638 5.638 0.000) 7.973 2.975 ( 2.944 2.944 0.000) 4.164 3.054 ( 2.076 2.076 0.000) 2.936 3.285 ( 2.029 2.029 0.000) 2.869 3.518 ( -3.234 -3.234 0.000) 4.573 3.544 ( -2.714 -2.714 0.000) 3.839 3.740 ( -0.481 -0.481 0.000) 0.681 3.819 ( -3.785 -3.785 0.000) 5.353 5.180 ( 1.740 1.740 0.000) 2.461 5.646 ( -0.945 -0.945 0.000) 1.337 7.644 ( -1.905 -1.905 0.000) 2.694 7.687 ( -3.033 -3.033 0.000) 4.289 ======================= Grid point 17 (9/70) ======================= q-point: ( 0.43 0.29 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.64e-04 1.64e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 3.09e-04 Number of triplets: 175 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.824 ( 7.545 3.375 0.000) 8.265 0.944 ( 4.538 -3.740 0.000) 5.880 1.012 ( -7.189 -2.081 0.000) 7.484 1.213 ( -3.385 14.646 0.000) 15.032 1.288 ( -0.974 -4.467 0.000) 4.572 1.482 ( 5.841 -0.893 0.000) 5.909 1.989 ( 0.240 0.573 0.000) 0.621 2.164 ( -2.995 -10.076 0.000) 10.512 2.905 ( 0.664 8.385 0.000) 8.411 3.003 ( 0.396 5.417 0.000) 5.432 3.061 ( 7.471 3.481 0.000) 8.242 3.110 ( 2.426 -0.060 0.000) 2.427 3.243 ( -5.083 8.350 0.000) 9.775 3.460 ( -2.074 -3.661 0.000) 4.208 3.541 ( 1.847 -5.931 0.000) 6.212 3.656 ( -4.535 1.805 0.000) 4.881 3.819 ( 0.782 -8.339 0.000) 8.376 5.204 ( 0.702 1.904 0.000) 2.029 5.632 ( -0.439 -0.933 0.000) 1.031 7.574 ( -2.532 0.994 0.000) 2.720 7.683 ( 0.297 -6.129 0.000) 6.136 ======================= Grid point 24 (10/70) ======================= q-point: ( 0.43 0.43 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.64e-04 1.64e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 3.09e-04 Number of triplets: 112 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.882 ( -1.707 -1.707 0.000) 2.414 0.897 ( 3.831 3.831 0.000) 5.417 0.966 ( -2.766 -2.766 0.000) 3.912 1.214 ( -2.415 -2.415 0.000) 3.415 1.457 ( 3.870 3.870 0.000) 5.473 1.459 ( 3.131 3.131 0.000) 4.428 1.998 ( 0.247 0.247 0.000) 0.349 2.013 ( -4.749 -4.749 0.000) 6.716 3.040 ( 3.613 3.613 0.000) 5.109 3.093 ( 2.538 2.538 0.000) 3.589 3.113 ( 0.827 0.827 0.000) 1.170 3.137 ( 4.673 4.673 0.000) 6.608 3.370 ( 2.056 2.056 0.000) 2.908 3.391 ( -2.650 -2.650 0.000) 3.748 3.426 ( -2.675 -2.675 0.000) 3.784 3.643 ( -4.458 -4.458 0.000) 6.304 3.708 ( -0.743 -0.743 0.000) 1.051 5.232 ( 0.780 0.780 0.000) 1.103 5.617 ( -0.425 -0.425 0.000) 0.601 7.586 ( -0.867 -0.867 0.000) 1.226 7.592 ( -1.463 -1.463 0.000) 2.069 ======================= Grid point 49 (11/70) ======================= q-point: ( 0.00 0.00 0.08) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.64e-04 1.64e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 3.09e-04 Number of triplets: 60 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.256 ( 0.000 0.000 12.949) 12.949 0.256 ( -0.000 -0.000 12.949) 12.949 0.460 ( 0.000 0.000 23.073) 23.073 1.454 ( 0.000 0.000 0.390) 0.390 1.454 ( 0.000 0.000 0.390) 0.390 1.639 ( 0.000 0.000 -0.404) 0.404 1.976 ( 0.000 0.000 2.702) 2.702 2.321 ( 0.000 0.000 0.911) 0.911 2.321 ( 0.000 0.000 0.911) 0.911 2.902 ( -0.000 -0.000 -2.321) 2.321 3.007 ( 0.000 0.000 -1.452) 1.452 3.007 ( -0.000 0.000 -1.452) 1.452 3.132 ( 0.000 0.000 1.107) 1.107 3.644 ( 0.000 -0.000 4.142) 4.142 3.701 ( -0.000 -0.000 -1.706) 1.706 3.701 ( -0.000 -0.000 -1.706) 1.706 4.402 ( 0.000 0.000 -0.465) 0.465 5.074 ( -0.000 0.000 -0.091) 0.091 5.695 ( 0.000 0.000 -0.188) 0.188 7.742 ( 0.000 0.000 -0.442) 0.442 7.742 ( -0.000 0.000 -0.442) 0.442 ======================= Grid point 50 (12/70) ======================= q-point: ( 0.14 0.00 0.08) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.64e-04 1.64e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 3.09e-04 Number of triplets: 168 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.337 ( 7.380 0.000 8.884) 11.550 0.397 ( 9.532 0.000 10.192) 13.955 0.666 ( 18.393 0.000 13.539) 22.839 1.406 ( -4.865 0.000 0.952) 4.957 1.440 ( -1.314 0.000 -0.000) 1.314 1.606 ( -3.268 0.000 0.693) 3.341 1.978 ( 0.233 0.000 2.264) 2.276 2.377 ( 5.222 0.000 0.910) 5.301 2.504 ( 9.894 0.000 -7.704) 12.540 2.880 ( -3.467 0.000 -2.465) 4.254 2.983 ( 1.884 0.000 1.613) 2.480 3.005 ( -0.188 0.000 -1.501) 1.513 3.164 ( -0.499 0.000 1.050) 1.162 3.649 ( 0.537 0.000 2.855) 2.905 3.676 ( -2.395 0.000 -1.716) 2.947 3.715 ( 0.145 0.000 1.360) 1.368 4.092 ( -14.934 0.000 8.798) 17.333 5.086 ( 1.251 0.000 -0.097) 1.255 5.685 ( -0.807 0.000 -0.286) 0.856 7.704 ( -3.668 0.000 -0.404) 3.690 7.802 ( 2.574 0.000 -2.818) 3.817 ======================= Grid point 51 (13/70) ======================= q-point: ( 0.29 0.00 0.08) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.64e-04 1.64e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 3.09e-04 Number of triplets: 168 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.504 ( 8.932 0.000 4.038) 9.803 0.596 ( 10.831 0.000 6.958) 12.873 1.028 ( 15.289 0.000 4.647) 15.980 1.288 ( -5.508 0.000 3.719) 6.646 1.411 ( -1.521 0.000 -0.477) 1.594 1.520 ( -5.145 0.000 2.349) 5.655 1.986 ( 0.584 0.000 2.014) 2.097 2.495 ( 6.144 0.000 0.862) 6.204 2.631 ( 3.846 0.000 -5.852) 7.003 2.796 ( -4.734 0.000 -3.659) 5.983 3.002 ( 0.020 0.000 -1.680) 1.680 3.059 ( 4.557 0.000 1.830) 4.910 3.109 ( -3.525 0.000 6.832) 7.688 3.616 ( -3.424 0.000 -1.741) 3.841 3.663 ( -1.815 0.000 3.542) 3.980 3.664 ( -2.156 0.000 4.103) 4.635 3.957 ( -1.326 0.000 -4.049) 4.260 5.117 ( 1.739 0.000 -0.114) 1.743 5.667 ( -0.931 0.000 -0.323) 0.985 7.616 ( -4.771 0.000 -0.313) 4.782 7.830 ( 0.757 0.000 -1.624) 1.791 ======================= Grid point 52 (14/70) ======================= q-point: ( 0.43 0.00 0.08) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.64e-04 1.64e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 3.09e-04 Number of triplets: 168 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.646 ( 4.482 0.000 1.190) 4.638 0.808 ( 10.216 0.000 4.707) 11.248 1.044 ( -8.343 0.000 -0.444) 8.355 1.361 ( 6.931 0.000 7.055) 9.890 1.386 ( -0.914 0.000 0.242) 0.945 1.434 ( -2.744 0.000 2.743) 3.880 1.996 ( 0.285 0.000 2.127) 2.146 2.587 ( 2.677 0.000 0.919) 2.830 2.671 ( 0.265 0.000 -6.269) 6.275 2.715 ( -2.401 0.000 -2.705) 3.617 3.005 ( 0.204 0.000 -1.932) 1.942 3.042 ( -1.673 0.000 9.162) 9.313 3.153 ( 2.998 0.000 3.261) 4.430 3.561 ( -1.776 0.000 -1.758) 2.499 3.577 ( -2.974 0.000 3.894) 4.900 3.677 ( 0.417 0.000 0.262) 0.492 3.957 ( 0.337 0.000 -6.631) 6.640 5.145 ( 0.849 0.000 -0.131) 0.859 5.653 ( -0.412 0.000 -0.285) 0.501 7.543 ( -2.204 0.000 -0.234) 2.217 7.839 ( 0.199 0.000 -1.118) 1.136 ======================= Grid point 57 (15/70) ======================= q-point: ( 0.14 0.14 0.08) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.64e-04 1.64e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 3.09e-04 Number of triplets: 168 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.448 ( 7.746 7.746 7.263) 13.144 0.536 ( 9.965 9.965 5.860) 15.262 0.761 ( 11.483 11.483 11.465) 19.879 1.359 ( -4.298 -4.298 0.193) 6.082 1.430 ( -1.312 -1.312 1.314) 2.273 1.575 ( -3.143 -3.143 1.421) 4.666 1.979 ( 0.185 0.185 1.900) 1.918 2.362 ( 1.015 1.015 0.709) 1.601 2.612 ( 6.793 6.793 -6.447) 11.569 2.862 ( -2.755 -2.755 -2.949) 4.886 2.967 ( 0.159 0.159 2.594) 2.604 2.992 ( 1.231 1.231 0.944) 1.981 3.217 ( 1.890 1.890 -0.602) 2.740 3.633 ( -1.075 -1.075 1.954) 2.476 3.681 ( -1.549 -1.549 2.118) 3.047 3.716 ( 0.680 0.680 -1.105) 1.465 3.971 ( -8.180 -8.180 5.148) 12.662 5.106 ( 1.577 1.577 -0.328) 2.254 5.677 ( -0.750 -0.750 -0.327) 1.110 7.711 ( -1.484 -1.484 -0.434) 2.143 7.770 ( -1.250 -1.250 -2.148) 2.782 ======================= Grid point 58 (16/70) ======================= q-point: ( 0.29 0.14 0.08) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.64e-04 1.64e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 3.09e-04 Number of triplets: 294 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.625 ( 9.973 5.550 5.203) 12.543 0.691 ( 7.401 11.867 4.404) 14.663 1.039 ( 11.421 2.655 4.337) 12.501 1.262 ( -3.846 -2.545 3.490) 5.784 1.397 ( -1.707 -1.589 1.052) 2.559 1.496 ( -4.211 -2.528 2.295) 5.421 1.986 ( 0.487 0.022 1.478) 1.556 2.397 ( 1.364 -6.720 0.780) 6.902 2.717 ( 3.641 6.115 -3.919) 8.125 2.813 ( -1.135 1.634 -3.301) 3.855 2.982 ( 1.093 0.659 1.559) 2.015 3.060 ( 5.023 -0.094 1.647) 5.286 3.201 ( -3.104 6.111 2.177) 7.191 3.608 ( -2.025 -1.681 0.833) 2.760 3.635 ( -2.501 -2.857 4.327) 5.757 3.680 ( -3.851 2.186 -0.000) 4.428 3.890 ( -0.222 -6.136 -4.338) 7.518 5.139 ( 1.625 1.836 -0.289) 2.469 5.660 ( -0.927 -0.722 -0.327) 1.219 7.629 ( -5.078 1.156 -0.411) 5.224 7.778 ( 0.803 -4.857 -1.246) 5.078 ======================= Grid point 59 (17/70) ======================= q-point: ( 0.43 0.14 0.08) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.64e-04 1.64e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 3.09e-04 Number of triplets: 294 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.805 ( 6.517 8.825 1.526) 11.076 0.839 ( 8.126 7.137 3.635) 11.410 1.023 ( -7.930 -0.946 0.187) 7.989 1.260 ( -1.136 -5.300 8.376) 9.977 1.391 ( 0.154 -2.696 2.364) 3.589 1.473 ( 2.640 2.317 0.895) 3.625 1.995 ( 0.280 -0.081 1.487) 1.515 2.397 ( -0.758 -11.708 0.702) 11.753 2.750 ( 0.426 4.917 -1.660) 5.207 2.821 ( 0.866 7.369 -4.872) 8.876 3.017 ( 2.186 1.749 -0.627) 2.869 3.129 ( -3.278 7.057 5.779) 9.692 3.150 ( 3.181 -0.222 2.996) 4.375 3.552 ( -2.731 -2.460 3.423) 5.023 3.579 ( -1.978 1.327 -1.854) 3.018 3.648 ( -0.131 -2.737 0.301) 2.756 3.902 ( 0.570 -5.365 -6.113) 8.153 5.164 ( 0.756 1.717 -0.221) 1.889 5.646 ( -0.419 -0.730 -0.287) 0.889 7.552 ( -2.326 0.850 -0.280) 2.492 7.789 ( 0.280 -4.783 -0.947) 4.884 ======================= Grid point 65 (18/70) ======================= q-point: ( 0.29 0.29 0.08) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.64e-04 1.64e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 3.09e-04 Number of triplets: 168 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.746 ( 7.060 7.060 6.229) 11.768 0.864 ( 5.192 5.192 2.783) 7.852 1.191 ( 9.642 9.642 2.962) 13.953 1.195 ( -3.030 -3.030 4.561) 6.259 1.353 ( -2.641 -2.641 2.619) 4.561 1.429 ( -3.180 -3.180 1.870) 4.870 1.989 ( 0.288 0.288 0.658) 0.774 2.275 ( -5.599 -5.599 1.974) 8.161 2.844 ( 5.813 5.813 -3.834) 9.071 2.854 ( 3.128 3.128 -2.210) 4.945 3.030 ( 2.825 2.825 2.048) 4.490 3.069 ( 2.066 2.066 0.983) 3.082 3.288 ( 2.122 2.122 0.650) 3.071 3.559 ( -2.546 -2.546 1.672) 3.970 3.563 ( -4.197 -4.197 4.578) 7.495 3.721 ( -0.584 -0.584 -1.800) 1.981 3.763 ( -4.178 -4.178 -5.526) 8.090 5.176 ( 1.762 1.762 -0.371) 2.519 5.643 ( -0.928 -0.928 -0.317) 1.350 7.640 ( -1.900 -1.900 -0.416) 2.719 7.679 ( -2.837 -2.837 -0.810) 4.094 ======================= Grid point 66 (19/70) ======================= q-point: ( 0.43 0.29 0.08) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.64e-04 1.64e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 3.09e-04 Number of triplets: 294 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.879 ( 5.893 3.748 4.733) 8.437 0.938 ( 1.476 -0.423 2.221) 2.700 1.130 ( -0.843 1.140 8.220) 8.342 1.230 ( -5.110 10.040 2.801) 11.609 1.318 ( -0.834 -4.390 2.789) 5.267 1.482 ( 5.619 -0.991 0.188) 5.709 1.995 ( 0.205 0.137 0.372) 0.447 2.187 ( -2.890 -9.424 2.462) 10.160 2.881 ( 0.879 7.999 -2.069) 8.309 2.955 ( 3.106 6.381 -3.459) 7.895 3.065 ( 1.769 3.041 -0.877) 3.626 3.144 ( 3.540 -0.330 2.347) 4.260 3.274 ( -2.443 7.212 3.056) 8.205 3.483 ( -3.045 -4.467 2.267) 5.863 3.549 ( 1.382 -4.968 1.075) 5.268 3.626 ( -4.516 0.755 -2.867) 5.402 3.771 ( 0.821 -7.165 -4.394) 8.445 5.201 ( 0.729 1.890 -0.311) 2.049 5.629 ( -0.427 -0.933 -0.292) 1.067 7.571 ( -2.488 0.958 -0.361) 2.691 7.676 ( 0.317 -5.977 -0.628) 6.018 ======================= Grid point 73 (20/70) ======================= q-point: ( 0.43 0.43 0.08) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.64e-04 1.64e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 3.09e-04 Number of triplets: 168 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.925 ( 0.534 0.534 5.147) 5.202 0.975 ( 4.310 4.310 7.178) 9.417 1.071 ( -3.820 -3.820 9.377) 10.822 1.236 ( -2.881 -2.881 2.191) 4.626 1.458 ( 3.135 3.135 -0.042) 4.434 1.458 ( 3.627 3.627 0.243) 5.135 1.998 ( 0.139 0.139 -0.158) 0.253 2.045 ( -4.523 -4.523 3.253) 7.176 3.013 ( 3.656 3.656 -2.592) 5.784 3.062 ( 4.772 4.772 -2.381) 7.157 3.121 ( 0.289 0.289 0.259) 0.484 3.147 ( 2.051 2.051 -0.282) 2.914 3.380 ( 0.115 0.115 0.330) 0.368 3.402 ( -0.790 -0.790 1.491) 1.864 3.457 ( -2.083 -2.083 3.376) 4.481 3.591 ( -4.446 -4.446 -4.389) 7.669 3.688 ( -0.716 -0.716 -2.012) 2.253 5.229 ( 0.793 0.793 -0.300) 1.162 5.614 ( -0.424 -0.424 -0.294) 0.669 7.582 ( -0.865 -0.865 -0.400) 1.286 7.588 ( -1.424 -1.424 -0.435) 2.060 ======================= Grid point 98 (21/70) ======================= q-point: ( 0.00 0.00 0.17) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.64e-04 1.64e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 3.09e-04 Number of triplets: 70 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.494 ( -0.000 -0.000 11.516) 11.516 0.494 ( 0.000 0.000 11.516) 11.516 0.876 ( 0.000 0.000 19.659) 19.659 1.451 ( 0.000 0.000 -1.106) 1.106 1.451 ( -0.000 -0.000 -1.106) 1.106 1.628 ( -0.000 -0.000 -0.706) 0.706 2.046 ( -0.000 0.000 4.318) 4.318 2.347 ( 0.000 0.000 1.856) 1.856 2.347 ( 0.000 0.000 1.856) 1.856 2.844 ( 0.000 0.000 -3.537) 3.537 2.975 ( 0.000 0.000 -1.572) 1.572 2.975 ( 0.000 0.000 -1.572) 1.572 3.166 ( 0.000 0.000 2.433) 2.433 3.653 ( 0.000 0.000 -3.159) 3.159 3.653 ( 0.000 0.000 -3.159) 3.159 3.750 ( 0.000 0.000 6.504) 6.504 4.388 ( 0.000 0.000 -1.028) 1.028 5.071 ( -0.000 -0.000 -0.167) 0.167 5.690 ( 0.000 0.000 -0.324) 0.324 7.730 ( 0.000 0.000 -0.722) 0.722 7.730 ( -0.000 0.000 -0.722) 0.722 ======================= Grid point 99 (22/70) ======================= q-point: ( 0.14 0.00 0.17) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.64e-04 1.64e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 3.09e-04 Number of triplets: 172 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.524 ( 3.087 0.000 9.846) 10.319 0.596 ( 8.007 0.000 10.182) 12.953 0.965 ( 8.894 0.000 15.775) 18.109 1.417 ( -3.172 0.000 -0.064) 3.173 1.429 ( -1.802 0.000 -1.348) 2.251 1.624 ( -0.970 0.000 0.972) 1.373 2.033 ( -0.768 0.000 3.247) 3.337 2.405 ( 5.228 0.000 2.016) 5.604 2.430 ( 6.586 0.000 -1.151) 6.685 2.827 ( -2.580 0.000 -2.557) 3.632 2.971 ( -0.362 0.000 -1.684) 1.722 2.981 ( 2.130 0.000 -1.474) 2.590 3.194 ( 1.819 0.000 2.194) 2.850 3.629 ( -2.410 0.000 -3.161) 3.975 3.670 ( 1.411 0.000 -2.849) 3.179 3.749 ( 0.065 0.000 5.165) 5.165 4.209 ( -15.123 0.000 3.453) 15.513 5.084 ( 1.235 0.000 -0.177) 1.248 5.680 ( -0.906 0.000 -0.310) 0.957 7.693 ( -3.571 0.000 -0.660) 3.631 7.759 ( 2.189 0.000 -1.692) 2.766 ======================= Grid point 100 (23/70) ======================= q-point: ( 0.29 0.00 0.17) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.64e-04 1.64e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 3.09e-04 Number of triplets: 172 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.605 ( 4.713 0.000 5.956) 7.595 0.750 ( 7.819 0.000 8.493) 11.544 1.139 ( 4.025 0.000 5.873) 7.119 1.378 ( 2.597 0.000 5.426) 6.016 1.399 ( -0.906 0.000 -0.706) 1.148 1.575 ( -3.928 0.000 3.035) 4.964 2.031 ( 0.500 0.000 2.256) 2.311 2.522 ( 6.137 0.000 1.987) 6.450 2.540 ( 3.862 0.000 -3.248) 5.047 2.748 ( -4.658 0.000 -1.309) 4.839 2.963 ( -0.403 0.000 -2.105) 2.143 3.069 ( 6.176 0.000 -1.273) 6.306 3.211 ( -0.102 0.000 4.149) 4.150 3.568 ( -3.433 0.000 -3.154) 4.662 3.691 ( 0.502 0.000 -0.119) 0.516 3.759 ( 0.572 0.000 2.005) 2.085 3.914 ( -13.322 0.000 2.330) 13.524 5.114 ( 1.714 0.000 -0.202) 1.726 5.661 ( -0.936 0.000 -0.357) 1.001 7.608 ( -4.640 0.000 -0.512) 4.668 7.794 ( 1.318 0.000 -1.886) 2.301 ======================= Grid point 101 (24/70) ======================= q-point: ( 0.43 0.00 0.17) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.64e-04 1.64e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 3.09e-04 Number of triplets: 172 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.681 ( 2.443 0.000 2.471) 3.475 0.908 ( 8.398 0.000 5.242) 9.900 1.070 ( -7.543 0.000 3.089) 8.151 1.402 ( 1.075 0.000 1.381) 1.750 1.493 ( -3.626 0.000 3.026) 4.723 1.510 ( 5.834 0.000 7.543) 9.536 2.043 ( 0.420 0.000 2.311) 2.349 2.566 ( -0.684 0.000 -3.895) 3.955 2.616 ( 2.811 0.000 2.123) 3.523 2.685 ( -1.168 0.000 -0.611) 1.318 2.958 ( -0.138 0.000 -2.776) 2.779 3.181 ( 3.223 0.000 3.002) 4.404 3.207 ( 0.871 0.000 3.671) 3.773 3.513 ( -1.769 0.000 -3.121) 3.587 3.669 ( -4.767 0.000 2.714) 5.485 3.708 ( -1.361 0.000 4.077) 4.298 3.800 ( 0.042 0.000 -7.351) 7.351 5.141 ( 0.835 0.000 -0.227) 0.865 5.647 ( -0.392 0.000 -0.361) 0.533 7.536 ( -2.142 0.000 -0.385) 2.176 7.811 ( 0.397 0.000 -1.661) 1.708 ======================= Grid point 106 (25/70) ======================= q-point: ( 0.14 0.14 0.17) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.64e-04 1.64e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 3.09e-04 Number of triplets: 172 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.603 ( 5.503 5.503 8.513) 11.534 0.675 ( 7.569 7.569 7.961) 13.340 1.021 ( 6.225 6.225 14.012) 16.548 1.357 ( -3.574 -3.574 -0.475) 5.077 1.449 ( -0.257 -0.257 0.254) 0.443 1.611 ( -1.516 -1.516 2.133) 3.025 2.024 ( -0.766 -0.766 2.453) 2.681 2.382 ( 1.147 1.147 1.411) 2.150 2.541 ( 6.850 6.850 -1.245) 9.766 2.813 ( -1.925 -1.925 -1.974) 3.362 2.971 ( 0.324 0.324 -1.236) 1.319 2.985 ( 1.437 1.437 -1.696) 2.647 3.227 ( 2.298 2.298 1.582) 3.614 3.636 ( -0.882 -0.882 -2.585) 2.870 3.657 ( 0.050 0.050 -3.633) 3.634 3.741 ( -0.586 -0.586 4.569) 4.643 4.079 ( -11.494 -11.494 4.893) 16.976 5.100 ( 1.436 1.436 -0.337) 2.058 5.671 ( -0.807 -0.807 -0.335) 1.190 7.699 ( -1.474 -1.474 -0.709) 2.201 7.731 ( -0.815 -0.815 -1.760) 2.104 ======================= Grid point 107 (26/70) ======================= q-point: ( 0.29 0.14 0.17) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.64e-04 1.64e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 3.09e-04 Number of triplets: 295 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.722 ( 6.538 8.417 4.916) 11.737 0.811 ( 6.086 6.788 7.283) 11.669 1.149 ( 1.683 2.231 6.117) 6.725 1.339 ( 5.174 -2.624 3.842) 6.958 1.425 ( -1.636 0.824 2.154) 2.828 1.557 ( -3.907 -1.932 3.796) 5.780 2.017 ( 0.154 -1.278 1.371) 1.881 2.421 ( 1.583 -4.890 1.683) 5.408 2.661 ( 5.033 6.682 -1.642) 8.525 2.763 ( -2.323 1.543 -1.812) 3.326 2.971 ( 0.037 1.475 -1.810) 2.335 3.066 ( 6.047 -0.334 -1.388) 6.213 3.253 ( 0.215 3.534 2.936) 4.599 3.584 ( -3.395 1.228 -3.176) 4.809 3.671 ( 0.175 -1.925 -0.946) 2.152 3.739 ( 0.218 -1.926 2.016) 2.796 3.839 ( -11.419 -7.069 2.953) 13.750 5.132 ( 1.693 1.600 -0.379) 2.360 5.653 ( -0.920 -0.739 -0.374) 1.238 7.619 ( -4.861 0.997 -0.644) 5.004 7.749 ( 1.153 -4.283 -1.571) 4.706 ======================= Grid point 108 (27/70) ======================= q-point: ( 0.43 0.14 0.17) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.64e-04 1.64e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 3.09e-04 Number of triplets: 295 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.828 ( 3.325 11.796 1.263) 12.321 0.931 ( 6.252 2.588 5.231) 8.553 1.078 ( -5.847 2.228 4.909) 7.954 1.401 ( -0.197 -0.574 4.097) 4.141 1.460 ( -0.839 -2.740 5.444) 6.153 1.514 ( 3.605 -0.087 3.954) 5.351 2.024 ( 0.330 -1.705 1.178) 2.098 2.423 ( -0.791 -8.731 2.040) 9.001 2.721 ( 0.870 4.797 -1.016) 4.980 2.746 ( 0.609 6.685 -2.857) 7.296 2.977 ( 0.399 1.889 -2.658) 3.285 3.185 ( 4.866 -0.546 0.100) 4.898 3.244 ( -0.714 4.181 5.165) 6.683 3.523 ( -2.407 0.645 -3.852) 4.588 3.631 ( -4.831 -3.793 1.796) 6.399 3.682 ( -0.966 -2.501 3.996) 4.812 3.765 ( 0.425 -3.233 -5.303) 6.226 5.158 ( 0.790 1.556 -0.340) 1.778 5.639 ( -0.398 -0.744 -0.374) 0.923 7.544 ( -2.236 0.747 -0.454) 2.401 7.765 ( 0.400 -4.419 -1.437) 4.664 ======================= Grid point 114 (28/70) ======================= q-point: ( 0.29 0.29 0.17) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.64e-04 1.64e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 3.09e-04 Number of triplets: 172 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.866 ( 7.076 7.076 5.370) 11.357 0.944 ( 4.713 4.713 5.283) 8.504 1.276 ( 5.944 5.944 4.972) 9.767 1.288 ( 1.551 1.551 4.407) 4.923 1.418 ( -1.317 -1.317 4.203) 4.598 1.496 ( -4.180 -4.180 5.220) 7.886 1.996 ( -0.622 -0.622 -0.285) 0.925 2.332 ( -4.376 -4.376 3.841) 7.283 2.786 ( 5.811 5.811 -2.193) 8.505 2.804 ( 2.581 2.581 -2.759) 4.576 3.023 ( 2.301 2.301 -2.151) 3.901 3.068 ( 2.141 2.141 -1.405) 3.338 3.316 ( 2.407 2.407 2.094) 3.996 3.590 ( -1.331 -1.331 -0.157) 1.888 3.623 ( -4.044 -4.044 -8.159) 9.964 3.684 ( -6.507 -6.507 7.192) 11.680 3.698 ( -1.598 -1.598 1.128) 2.526 5.167 ( 1.777 1.777 -0.505) 2.563 5.635 ( -0.923 -0.923 -0.399) 1.364 7.629 ( -1.887 -1.887 -0.679) 2.753 7.659 ( -2.474 -2.474 -1.163) 3.686 ======================= Grid point 115 (29/70) ======================= q-point: ( 0.43 0.29 0.17) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.64e-04 1.64e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 3.09e-04 Number of triplets: 295 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.982 ( 3.617 5.017 5.760) 8.451 1.014 ( 2.768 4.613 4.142) 6.790 1.239 ( -1.104 12.704 4.108) 13.398 1.368 ( -3.235 -2.421 7.703) 8.699 1.390 ( -1.021 -4.566 6.197) 7.765 1.500 ( 5.200 -1.302 2.323) 5.842 1.992 ( 0.042 -1.232 -1.020) 1.600 2.258 ( -2.560 -7.833 4.836) 9.555 2.836 ( 1.022 6.663 -2.630) 7.236 2.885 ( 3.076 7.163 -3.757) 8.653 3.027 ( -0.420 3.278 -2.539) 4.167 3.162 ( 4.867 -1.760 -0.819) 5.240 3.339 ( 0.190 4.962 3.167) 5.890 3.482 ( -6.166 -6.494 -5.789) 10.663 3.570 ( -0.743 -0.911 1.185) 1.669 3.623 ( -1.510 -3.047 4.423) 5.579 3.691 ( 0.242 -3.937 -1.840) 4.352 5.193 ( 0.780 1.849 -0.466) 2.060 5.622 ( -0.415 -0.949 -0.402) 1.111 7.561 ( -2.378 0.861 -0.585) 2.595 7.660 ( 0.344 -5.609 -0.993) 5.707 ======================= Grid point 122 (30/70) ======================= q-point: ( 0.43 0.43 0.17) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.64e-04 1.64e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 3.09e-04 Number of triplets: 172 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.072 ( 3.483 3.483 9.360) 10.577 1.114 ( 5.529 5.529 5.341) 9.469 1.278 ( -5.016 -5.016 10.893) 12.999 1.294 ( -3.554 -3.554 3.451) 6.097 1.468 ( 3.679 3.679 1.823) 5.513 1.482 ( 2.610 2.610 3.071) 4.802 1.979 ( -0.223 -0.223 -2.244) 2.266 2.136 ( -4.000 -4.000 6.005) 8.250 2.944 ( 3.238 3.238 -4.533) 6.443 3.012 ( 5.836 5.836 -2.817) 8.721 3.110 ( -0.165 -0.165 -1.465) 1.483 3.112 ( 1.412 1.412 -2.997) 3.601 3.331 ( -6.850 -6.850 -6.597) 11.721 3.422 ( 2.599 2.599 0.513) 3.711 3.550 ( -0.523 -0.523 5.283) 5.334 3.576 ( -2.380 -2.380 4.563) 5.670 3.636 ( -1.175 -1.175 -2.674) 3.148 5.221 ( 0.818 0.818 -0.466) 1.247 5.607 ( -0.430 -0.430 -0.423) 0.741 7.572 ( -0.858 -0.858 -0.652) 1.378 7.577 ( -1.326 -1.326 -0.704) 2.004 ======================= Grid point 147 (31/70) ======================= q-point: ( 0.00 0.00 0.25) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.64e-04 1.64e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 3.09e-04 Number of triplets: 60 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.695 ( 0.000 0.000 9.232) 9.232 0.695 ( 0.000 0.000 9.232) 9.232 1.208 ( 0.000 0.000 14.612) 14.612 1.401 ( 0.000 -0.000 -4.188) 4.188 1.401 ( 0.000 0.000 -4.188) 4.188 1.613 ( 0.000 -0.000 -0.825) 0.825 2.134 ( 0.000 0.000 4.478) 4.478 2.392 ( 0.000 -0.000 2.710) 2.710 2.392 ( -0.000 -0.000 2.710) 2.710 2.773 ( 0.000 0.000 -3.711) 3.711 2.956 ( 0.000 0.000 -0.295) 0.295 2.956 ( 0.000 0.000 -0.295) 0.295 3.227 ( 0.000 0.000 3.838) 3.838 3.582 ( 0.000 0.000 -4.081) 4.081 3.582 ( 0.000 0.000 -4.081) 4.081 3.882 ( 0.000 0.000 6.859) 6.859 4.362 ( 0.000 0.000 -1.647) 1.647 5.067 ( -0.000 -0.000 -0.209) 0.209 5.683 ( 0.000 0.000 -0.373) 0.373 7.715 ( 0.000 0.000 -0.767) 0.767 7.715 ( 0.000 0.000 -0.767) 0.767 ======================= Grid point 148 (32/70) ======================= q-point: ( 0.14 0.00 0.25) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.64e-04 1.64e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 3.09e-04 Number of triplets: 168 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.702 ( 0.729 0.000 8.349) 8.380 0.782 ( 7.259 0.000 8.894) 11.480 1.230 ( 1.662 0.000 10.423) 10.555 1.384 ( -1.068 0.000 -3.345) 3.511 1.401 ( 0.829 0.000 -0.947) 1.258 1.637 ( 1.454 0.000 0.266) 1.478 2.093 ( -2.879 0.000 2.806) 4.020 2.435 ( 3.792 0.000 1.354) 4.026 2.455 ( 5.452 0.000 3.165) 6.304 2.782 ( 0.143 0.000 -2.262) 2.267 2.946 ( 0.253 0.000 -1.490) 1.511 2.949 ( -0.632 0.000 -0.422) 0.760 3.249 ( 1.900 0.000 3.499) 3.982 3.558 ( -2.387 0.000 -4.057) 4.707 3.592 ( 0.805 0.000 -4.717) 4.785 3.868 ( -1.332 0.000 6.550) 6.684 4.245 ( -10.911 0.000 0.709) 10.934 5.080 ( 1.217 0.000 -0.217) 1.237 5.673 ( -0.889 0.000 -0.328) 0.947 7.680 ( -3.448 0.000 -0.701) 3.518 7.732 ( 1.455 0.000 -1.175) 1.870 ======================= Grid point 149 (33/70) ======================= q-point: ( 0.29 0.00 0.25) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.64e-04 1.64e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 3.09e-04 Number of triplets: 168 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.721 ( 1.133 0.000 5.879) 5.988 0.915 ( 5.818 0.000 8.477) 10.281 1.222 ( -2.984 0.000 2.420) 3.842 1.382 ( 1.232 0.000 -1.133) 1.674 1.485 ( 7.714 0.000 5.173) 9.288 1.629 ( -2.721 0.000 2.467) 3.673 2.060 ( -0.285 0.000 0.463) 0.543 2.506 ( 2.705 0.000 -0.352) 2.728 2.573 ( 6.087 0.000 3.205) 6.879 2.745 ( -3.405 0.000 0.914) 3.525 2.932 ( -1.125 0.000 -0.920) 1.453 3.013 ( 6.477 0.000 -4.040) 7.634 3.283 ( 1.300 0.000 3.573) 3.803 3.499 ( -3.360 0.000 -3.968) 5.199 3.600 ( -0.511 0.000 -6.998) 7.017 3.836 ( -1.814 0.000 5.598) 5.885 4.001 ( -12.278 0.000 4.698) 13.146 5.110 ( 1.685 0.000 -0.240) 1.702 5.654 ( -0.960 0.000 -0.316) 1.011 7.597 ( -4.475 0.000 -0.547) 4.508 7.761 ( 1.299 0.000 -1.563) 2.032 ======================= Grid point 150 (34/70) ======================= q-point: ( 0.43 0.00 0.25) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.64e-04 1.64e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 3.09e-04 Number of triplets: 168 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.739 ( 0.531 0.000 3.409) 3.450 1.013 ( 4.294 0.000 5.961) 7.346 1.141 ( -4.325 0.000 3.748) 5.723 1.436 ( 3.998 0.000 1.864) 4.411 1.544 ( -5.131 0.000 2.383) 5.658 1.628 ( 4.935 0.000 4.294) 6.542 2.068 ( 0.539 0.000 -0.055) 0.542 2.525 ( -0.332 0.000 -0.352) 0.484 2.669 ( 3.107 0.000 3.369) 4.583 2.693 ( -1.306 0.000 1.411) 1.923 2.910 ( -0.885 0.000 -1.899) 2.095 3.158 ( 6.693 0.000 -3.337) 7.479 3.294 ( -0.321 0.000 3.758) 3.772 3.445 ( -1.700 0.000 -3.829) 4.190 3.548 ( -4.140 0.000 -10.095) 10.911 3.797 ( -1.957 0.000 5.091) 5.454 3.847 ( -2.692 0.000 6.895) 7.402 5.137 ( 0.819 0.000 -0.264) 0.860 5.640 ( -0.397 0.000 -0.335) 0.519 7.528 ( -2.063 0.000 -0.413) 2.104 7.778 ( 0.466 0.000 -1.618) 1.684 ======================= Grid point 155 (35/70) ======================= q-point: ( 0.14 0.14 0.25) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.64e-04 1.64e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 3.09e-04 Number of triplets: 168 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.767 ( 3.489 3.489 8.193) 9.565 0.825 ( 5.748 5.748 7.214) 10.868 1.253 ( 2.016 2.016 8.496) 8.962 1.340 ( -1.703 -1.703 -1.270) 2.723 1.437 ( 1.763 1.763 -0.660) 2.579 1.648 ( 0.689 0.689 1.552) 1.833 2.067 ( -2.335 -2.335 1.916) 3.817 2.415 ( 1.082 1.082 1.946) 2.475 2.549 ( 5.847 5.847 1.755) 8.453 2.785 ( -0.468 -0.468 -1.158) 1.334 2.940 ( 0.407 0.407 -2.407) 2.475 2.949 ( -0.030 -0.030 -0.664) 0.665 3.273 ( 2.044 2.044 3.103) 4.241 3.566 ( -0.775 -0.775 -4.207) 4.348 3.568 ( -0.946 -0.946 -5.214) 5.383 3.853 ( -1.425 -1.425 6.375) 6.686 4.148 ( -9.159 -9.159 2.353) 13.164 5.094 ( 1.309 1.309 -0.290) 1.874 5.665 ( -0.826 -0.826 -0.317) 1.210 7.685 ( -1.461 -1.461 -0.753) 2.199 7.703 ( -0.938 -0.938 -1.250) 1.823 ======================= Grid point 156 (36/70) ======================= q-point: ( 0.29 0.14 0.25) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.64e-04 1.64e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 3.09e-04 Number of triplets: 294 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.819 ( 2.504 7.816 5.034) 9.629 0.952 ( 5.658 3.935 7.035) 9.848 1.241 ( -3.018 2.705 3.040) 5.066 1.377 ( 3.807 -0.852 0.033) 3.901 1.496 ( 5.540 0.967 4.673) 7.312 1.634 ( -2.757 0.267 3.928) 4.806 2.031 ( -0.792 -2.747 0.079) 2.860 2.458 ( 2.226 -2.441 1.998) 3.861 2.653 ( 4.440 5.474 0.696) 7.083 2.747 ( -2.718 0.057 0.223) 2.727 2.938 ( -0.352 1.206 -1.207) 1.742 3.011 ( 6.158 -0.236 -3.824) 7.253 3.311 ( 1.474 2.437 3.027) 4.157 3.504 ( -3.765 0.207 -4.854) 6.146 3.572 ( -0.692 -2.655 -6.639) 7.183 3.819 ( -1.938 -1.649 5.737) 6.276 3.943 ( -10.167 -5.469 5.447) 12.765 5.125 ( 1.696 1.401 -0.347) 2.227 5.646 ( -0.945 -0.768 -0.329) 1.261 7.606 ( -4.621 0.809 -0.661) 4.738 7.721 ( 1.137 -3.861 -1.369) 4.251 ======================= Grid point 157 (37/70) ======================= q-point: ( 0.43 0.14 0.25) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.64e-04 1.64e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 3.09e-04 Number of triplets: 294 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.858 ( 1.211 10.080 1.923) 10.333 1.040 ( 3.451 2.898 6.105) 7.589 1.173 ( -3.295 3.749 4.085) 6.449 1.448 ( 4.143 0.747 1.916) 4.625 1.546 ( -5.194 0.125 3.699) 6.378 1.621 ( 4.591 -0.577 5.166) 6.935 2.031 ( 0.307 -3.542 -0.457) 3.584 2.474 ( -0.313 -4.570 3.095) 5.528 2.710 ( 0.322 2.774 -1.075) 2.993 2.716 ( 0.652 3.298 0.548) 3.406 2.934 ( -0.039 2.354 -1.323) 2.701 3.149 ( 6.450 -0.976 -3.409) 7.360 3.324 ( -0.187 2.766 2.939) 4.040 3.430 ( -3.347 -2.158 -5.594) 6.867 3.528 ( -2.778 -1.251 -7.693) 8.275 3.778 ( -1.879 -1.794 5.486) 6.071 3.821 ( -2.035 -2.585 6.681) 7.447 5.151 ( 0.805 1.398 -0.349) 1.651 5.632 ( -0.402 -0.772 -0.349) 0.938 7.535 ( -2.130 0.623 -0.481) 2.271 7.736 ( 0.433 -4.039 -1.427) 4.306 ======================= Grid point 163 (38/70) ======================= q-point: ( 0.29 0.29 0.25) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.64e-04 1.64e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 3.09e-04 Number of triplets: 168 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.950 ( 5.534 5.534 3.685) 8.650 1.052 ( 5.123 5.123 5.398) 9.035 1.328 ( 1.341 1.341 -0.275) 1.917 1.362 ( 3.360 3.360 3.737) 6.045 1.524 ( 2.416 2.416 6.168) 7.051 1.621 ( -2.100 -2.100 7.178) 7.768 1.975 ( -2.305 -2.305 -1.632) 3.646 2.416 ( -2.310 -2.310 4.513) 5.571 2.752 ( 0.709 0.709 -2.475) 2.671 2.754 ( 4.507 4.507 -1.261) 6.497 2.984 ( 1.931 1.931 -1.208) 2.986 3.017 ( 2.428 2.428 -3.704) 5.051 3.360 ( 2.147 2.147 2.085) 3.684 3.463 ( -5.184 -5.184 -7.709) 10.639 3.534 ( -0.631 -0.631 -4.452) 4.540 3.780 ( -2.189 -2.189 5.946) 6.703 3.823 ( -5.740 -5.740 6.716) 10.536 5.157 ( 1.748 1.748 -0.457) 2.514 5.628 ( -0.948 -0.948 -0.359) 1.388 7.616 ( -1.869 -1.869 -0.720) 2.740 7.637 ( -2.198 -2.198 -1.102) 3.299 ======================= Grid point 164 (39/70) ======================= q-point: ( 0.43 0.29 0.25) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.64e-04 1.64e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 3.09e-04 Number of triplets: 294 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.038 ( 2.967 7.372 0.658) 7.974 1.126 ( 2.205 5.659 6.503) 8.898 1.293 ( -1.783 6.753 0.697) 7.019 1.455 ( 3.919 0.599 4.265) 5.823 1.541 ( -4.373 -0.578 7.165) 8.414 1.611 ( 3.624 -0.604 7.818) 8.638 1.952 ( -0.322 -3.826 -2.751) 4.723 2.368 ( -1.917 -5.837 6.331) 8.822 2.771 ( 0.862 3.795 -4.206) 5.730 2.815 ( 1.541 6.120 -3.398) 7.167 2.991 ( 0.056 3.301 -0.701) 3.375 3.119 ( 5.895 -2.193 -3.315) 7.110 3.330 ( -6.051 -6.101 -7.958) 11.712 3.396 ( 0.386 2.597 2.328) 3.509 3.522 ( -0.555 0.365 -4.823) 4.869 3.736 ( -1.745 -2.246 6.391) 6.996 3.758 ( -1.109 -3.469 6.441) 7.399 5.184 ( 0.807 1.788 -0.462) 2.016 5.614 ( -0.421 -0.981 -0.381) 1.133 7.549 ( -2.245 0.735 -0.615) 2.441 7.640 ( 0.338 -5.193 -1.024) 5.303 ======================= Grid point 171 (40/70) ======================= q-point: ( 0.43 0.43 0.25) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.64e-04 1.64e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 3.09e-04 Number of triplets: 168 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.151 ( 4.052 4.052 -1.095) 5.834 1.241 ( 4.925 4.925 6.342) 9.420 1.332 ( -1.089 -1.089 0.069) 1.542 1.442 ( -3.151 -3.151 7.265) 8.523 1.583 ( 2.489 2.489 9.815) 10.427 1.601 ( 1.237 1.237 8.480) 8.659 1.904 ( -1.081 -1.081 -5.415) 5.626 2.270 ( -3.386 -3.386 7.673) 9.044 2.837 ( 2.188 2.188 -6.613) 7.302 2.935 ( 5.282 5.282 -5.748) 9.426 3.061 ( 1.345 1.345 -1.392) 2.357 3.070 ( 0.231 0.231 -2.515) 2.536 3.190 ( -7.219 -7.219 -6.461) 12.082 3.441 ( 1.389 1.389 1.382) 2.402 3.531 ( 0.337 0.337 -4.942) 4.965 3.702 ( -1.382 -1.382 7.167) 7.429 3.703 ( -1.403 -1.403 6.929) 7.208 5.212 ( 0.829 0.829 -0.487) 1.270 5.599 ( -0.444 -0.444 -0.405) 0.747 7.559 ( -0.849 -0.849 -0.690) 1.385 7.562 ( -1.214 -1.214 -0.740) 1.870 ======================= Grid point 196 (41/70) ======================= q-point: ( 0.00 0.00 0.33) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.64e-04 1.64e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 3.09e-04 Number of triplets: 70 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.846 ( -0.000 -0.000 6.345) 6.345 0.846 ( -0.000 -0.000 6.345) 6.345 1.296 ( 0.000 0.000 -6.223) 6.223 1.296 ( 0.000 0.000 -6.223) 6.223 1.437 ( 0.000 0.000 9.070) 9.070 1.597 ( -0.000 -0.000 -0.724) 0.724 2.212 ( -0.000 -0.000 3.487) 3.487 2.449 ( 0.000 0.000 3.029) 3.029 2.449 ( 0.000 0.000 3.029) 3.029 2.706 ( -0.000 0.000 -3.059) 3.059 2.963 ( 0.000 0.000 0.928) 0.928 2.963 ( 0.000 0.000 0.928) 0.928 3.309 ( 0.000 0.000 4.483) 4.483 3.502 ( 0.000 0.000 -4.092) 4.092 3.502 ( 0.000 0.000 -4.092) 4.092 4.004 ( -0.000 0.000 5.561) 5.561 4.326 ( 0.000 0.000 -2.008) 2.008 5.063 ( 0.000 0.000 -0.195) 0.195 5.676 ( 0.000 0.000 -0.324) 0.324 7.702 ( 0.000 0.000 -0.608) 0.608 7.702 ( 0.000 0.000 -0.608) 0.608 ======================= Grid point 197 (42/70) ======================= q-point: ( 0.14 0.00 0.33) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.64e-04 1.64e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 3.09e-04 Number of triplets: 172 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.840 ( -0.601 0.000 5.856) 5.887 0.932 ( 7.420 0.000 6.432) 9.820 1.278 ( -1.677 0.000 -3.539) 3.916 1.303 ( 1.105 0.000 -4.767) 4.893 1.468 ( 3.210 0.000 6.356) 7.121 1.636 ( 3.150 0.000 -0.262) 3.161 2.138 ( -5.669 0.000 1.829) 5.957 2.474 ( 2.308 0.000 2.450) 3.366 2.522 ( 5.865 0.000 3.555) 6.858 2.734 ( 2.693 0.000 -2.665) 3.789 2.937 ( -2.198 0.000 0.485) 2.251 2.955 ( -0.853 0.000 0.856) 1.208 3.324 ( 1.329 0.000 4.037) 4.251 3.478 ( -2.316 0.000 -4.053) 4.668 3.499 ( -0.448 0.000 -4.621) 4.643 3.987 ( -1.660 0.000 5.504) 5.749 4.245 ( -7.643 0.000 -0.517) 7.660 5.076 ( 1.205 0.000 -0.199) 1.221 5.667 ( -0.839 0.000 -0.292) 0.889 7.667 ( -3.336 0.000 -0.557) 3.382 7.713 ( 1.020 0.000 -0.804) 1.299 ======================= Grid point 198 (43/70) ======================= q-point: ( 0.29 0.00 0.33) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.64e-04 1.64e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 3.09e-04 Number of triplets: 172 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.824 ( -0.968 0.000 4.608) 4.708 1.069 ( 5.559 0.000 7.239) 9.127 1.240 ( -2.042 0.000 -0.154) 2.048 1.353 ( 4.104 0.000 -1.937) 4.538 1.560 ( 5.993 0.000 2.401) 6.456 1.672 ( -0.661 0.000 2.150) 2.249 2.047 ( -2.725 0.000 -1.636) 3.178 2.522 ( 2.153 0.000 1.782) 2.795 2.641 ( 5.979 0.000 3.649) 7.004 2.772 ( -0.577 0.000 1.396) 1.510 2.930 ( -1.754 0.000 0.574) 1.846 2.933 ( 4.023 0.000 -3.716) 5.477 3.348 ( 0.652 0.000 2.788) 2.863 3.421 ( -3.196 0.000 -3.922) 5.059 3.470 ( -2.875 0.000 -5.781) 6.456 3.945 ( -2.513 0.000 5.242) 5.813 4.075 ( -8.400 0.000 2.851) 8.870 5.106 ( 1.663 0.000 -0.213) 1.676 5.648 ( -0.971 0.000 -0.273) 1.008 7.587 ( -4.325 0.000 -0.435) 4.347 7.735 ( 1.089 0.000 -1.094) 1.544 ======================= Grid point 199 (44/70) ======================= q-point: ( 0.43 0.00 0.33) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.64e-04 1.64e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 3.09e-04 Number of triplets: 172 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.808 ( -0.512 0.000 3.563) 3.600 1.140 ( 1.943 0.000 6.974) 7.240 1.204 ( -1.409 0.000 2.728) 3.070 1.458 ( 6.201 0.000 0.065) 6.201 1.599 ( -5.829 0.000 3.799) 6.958 1.666 ( 3.548 0.000 -0.407) 3.571 2.033 ( 0.335 0.000 -3.549) 3.564 2.548 ( 0.508 0.000 2.433) 2.486 2.735 ( -1.607 0.000 2.693) 3.136 2.740 ( 3.607 0.000 3.779) 5.224 2.890 ( -1.914 0.000 -0.167) 1.921 3.077 ( 8.614 0.000 -4.702) 9.814 3.305 ( -5.980 0.000 -5.108) 7.865 3.370 ( -1.573 0.000 -3.742) 4.059 3.415 ( -1.145 0.000 -0.566) 1.277 3.898 ( -1.732 0.000 4.992) 5.284 3.967 ( -2.381 0.000 5.242) 5.757 5.132 ( 0.805 0.000 -0.229) 0.838 5.634 ( -0.412 0.000 -0.290) 0.504 7.521 ( -1.991 0.000 -0.331) 2.019 7.751 ( 0.434 0.000 -1.221) 1.296 ======================= Grid point 204 (45/70) ======================= q-point: ( 0.14 0.14 0.33) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.64e-04 1.64e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 3.09e-04 Number of triplets: 172 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.911 ( 2.730 2.730 6.529) 7.586 0.944 ( 4.463 4.463 5.026) 8.068 1.276 ( -0.573 -0.573 -4.353) 4.428 1.311 ( 1.470 1.470 -1.633) 2.643 1.492 ( 2.521 2.521 4.977) 6.122 1.669 ( 2.788 2.788 0.570) 3.984 2.098 ( -3.857 -3.857 1.301) 5.607 2.456 ( 0.516 0.516 2.197) 2.315 2.598 ( 5.002 5.002 2.970) 7.672 2.754 ( 1.865 1.865 -2.130) 3.391 2.914 ( -1.984 -1.984 -0.076) 2.807 2.951 ( -0.266 -0.266 0.789) 0.875 3.340 ( 1.353 1.353 3.489) 3.979 3.468 ( -1.888 -1.888 -4.846) 5.533 3.483 ( -0.899 -0.899 -4.179) 4.368 3.971 ( -1.605 -1.605 5.487) 5.938 4.175 ( -6.607 -6.607 0.698) 9.370 5.089 ( 1.241 1.241 -0.229) 1.769 5.659 ( -0.811 -0.811 -0.278) 1.180 7.672 ( -1.449 -1.449 -0.598) 2.135 7.683 ( -1.080 -1.080 -0.834) 1.740 ======================= Grid point 205 (46/70) ======================= q-point: ( 0.29 0.14 0.33) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.64e-04 1.64e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 3.09e-04 Number of triplets: 295 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.911 ( -0.549 7.268 4.375) 8.501 1.077 ( 5.972 1.093 5.811) 8.404 1.252 ( -1.709 1.309 -2.159) 3.049 1.375 ( 4.936 2.215 0.682) 5.453 1.569 ( 5.185 1.007 2.334) 5.775 1.703 ( -0.535 2.782 3.188) 4.265 2.023 ( -2.638 -2.625 -0.813) 3.809 2.494 ( 2.756 -1.485 1.775) 3.599 2.680 ( 2.908 3.022 1.898) 4.604 2.769 ( -1.414 -1.032 1.734) 2.464 2.911 ( 2.528 -0.134 -2.789) 3.766 2.954 ( 1.616 1.165 -0.562) 2.070 3.358 ( -0.561 0.273 0.272) 0.681 3.412 ( -2.771 -0.831 -3.035) 4.193 3.459 ( -2.011 -0.827 -4.783) 5.254 3.930 ( -2.433 -1.452 5.329) 6.036 4.029 ( -7.112 -4.292 3.431) 8.988 5.119 ( 1.672 1.282 -0.266) 2.124 5.640 ( -0.964 -0.784 -0.276) 1.273 7.594 ( -4.422 0.650 -0.515) 4.499 7.698 ( 0.972 -3.593 -0.979) 3.849 ======================= Grid point 206 (47/70) ======================= q-point: ( 0.43 0.14 0.33) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.64e-04 1.64e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 3.09e-04 Number of triplets: 295 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.902 ( -0.283 8.017 2.608) 8.435 1.159 ( 2.744 2.020 5.824) 6.748 1.216 ( -1.835 1.578 0.392) 2.451 1.490 ( 6.570 3.049 2.565) 7.684 1.624 ( -5.283 2.172 4.533) 7.292 1.669 ( 2.519 0.718 -0.271) 2.633 2.008 ( 0.348 -2.655 -1.903) 3.285 2.536 ( 1.103 -1.348 3.224) 3.664 2.696 ( -0.607 -1.576 -0.317) 1.718 2.747 ( -0.075 -0.450 2.547) 2.588 2.932 ( 0.144 3.512 0.884) 3.625 3.070 ( 7.961 -0.784 -4.544) 9.200 3.274 ( -6.712 -3.225 -6.944) 10.182 3.385 ( -1.085 1.593 -1.740) 2.596 3.426 ( -0.529 0.886 -0.778) 1.292 3.885 ( -1.684 -1.324 5.144) 5.572 3.940 ( -1.940 -2.637 5.304) 6.233 5.145 ( 0.802 1.287 -0.281) 1.542 5.626 ( -0.416 -0.790 -0.295) 0.941 7.527 ( -2.038 0.516 -0.381) 2.137 7.712 ( 0.398 -3.743 -1.089) 3.918 ======================= Grid point 212 (48/70) ======================= q-point: ( 0.29 0.29 0.33) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.64e-04 1.64e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 3.09e-04 Number of triplets: 172 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.015 ( 2.398 2.398 3.070) 4.574 1.136 ( 4.894 4.894 3.146) 7.603 1.279 ( 0.761 0.761 -4.040) 4.181 1.445 ( 5.145 5.145 4.856) 8.747 1.608 ( 3.166 3.166 1.731) 4.801 1.753 ( 1.154 1.154 6.060) 6.276 1.953 ( -3.563 -3.563 -0.030) 5.040 2.487 ( 0.427 0.427 2.193) 2.275 2.722 ( -2.791 -2.791 -0.173) 3.951 2.737 ( 2.072 2.072 -0.368) 2.953 2.938 ( 2.824 2.824 -4.120) 5.737 2.985 ( 2.129 2.129 1.143) 3.221 3.309 ( -5.029 -5.029 -6.195) 9.431 3.421 ( 1.336 1.336 2.219) 2.914 3.443 ( -0.932 -0.932 -4.670) 4.853 3.894 ( -2.081 -2.081 5.489) 6.228 3.934 ( -4.618 -4.618 4.639) 8.011 5.150 ( 1.699 1.699 -0.339) 2.427 5.622 ( -0.973 -0.973 -0.290) 1.407 7.603 ( -1.852 -1.852 -0.571) 2.680 7.618 ( -2.043 -2.043 -0.818) 3.003 ======================= Grid point 213 (49/70) ======================= q-point: ( 0.43 0.29 0.33) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.64e-04 1.64e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 3.09e-04 Number of triplets: 295 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.037 ( 0.434 4.588 -0.475) 4.633 1.221 ( 3.361 4.239 2.513) 5.965 1.270 ( -1.468 3.454 -1.776) 4.152 1.561 ( 6.315 3.824 6.724) 9.986 1.667 ( 0.531 2.460 2.853) 3.804 1.711 ( -3.512 3.453 3.863) 6.260 1.928 ( 0.441 -5.443 1.344) 5.624 2.490 ( -0.273 -3.416 5.708) 6.658 2.681 ( -0.885 -0.023 -4.733) 4.815 2.761 ( 0.352 2.270 -1.875) 2.965 2.996 ( 1.647 2.430 0.335) 2.954 3.052 ( 5.481 -0.601 -2.845) 6.205 3.190 ( -6.680 -5.010 -6.210) 10.406 3.417 ( -0.910 1.161 -4.142) 4.397 3.446 ( 0.639 1.308 1.233) 1.908 3.854 ( -1.540 -1.626 5.499) 5.937 3.878 ( -1.142 -3.267 5.504) 6.502 5.176 ( 0.807 1.722 -0.364) 1.936 5.607 ( -0.433 -1.003 -0.306) 1.134 7.538 ( -2.127 0.621 -0.483) 2.268 7.622 ( 0.307 -4.842 -0.797) 4.916 ======================= Grid point 220 (50/70) ======================= q-point: ( 0.43 0.43 0.33) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.64e-04 1.64e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 3.09e-04 Number of triplets: 172 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.088 ( 1.139 1.139 -5.060) 5.310 1.296 ( 2.708 2.708 0.558) 3.871 1.316 ( 0.748 0.748 -1.155) 1.566 1.627 ( 2.637 2.637 11.048) 11.661 1.719 ( 2.391 2.391 -1.486) 3.693 1.776 ( 0.702 0.702 9.338) 9.391 1.825 ( -2.823 -2.823 2.168) 4.543 2.421 ( -2.622 -2.622 7.687) 8.535 2.692 ( 0.711 0.711 -8.212) 8.273 2.813 ( 2.082 2.082 -5.874) 6.570 3.019 ( 0.941 0.941 -2.579) 2.902 3.054 ( -0.330 -0.330 -0.454) 0.651 3.101 ( -3.052 -3.052 -2.308) 4.894 3.425 ( -0.013 -0.013 -5.638) 5.638 3.471 ( 0.819 0.819 1.585) 1.963 3.829 ( -1.015 -1.015 5.803) 5.978 3.830 ( -1.121 -1.121 5.779) 5.992 5.203 ( 0.821 0.821 -0.402) 1.228 5.592 ( -0.453 -0.453 -0.314) 0.713 7.546 ( -0.840 -0.840 -0.542) 1.306 7.549 ( -1.118 -1.118 -0.581) 1.684 ======================= Grid point 245 (51/70) ======================= q-point: ( 0.00 0.00 0.42) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.64e-04 1.64e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 3.09e-04 Number of triplets: 60 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.938 ( -0.000 -0.000 3.192) 3.192 0.938 ( 0.000 0.000 3.192) 3.192 1.184 ( 0.000 0.000 -4.775) 4.775 1.184 ( -0.000 -0.000 -4.775) 4.775 1.563 ( 0.000 0.000 4.148) 4.148 1.586 ( 0.000 0.000 -0.422) 0.422 2.264 ( 0.000 0.000 1.861) 1.861 2.501 ( 0.000 0.000 2.156) 2.156 2.501 ( 0.000 0.000 2.156) 2.156 2.659 ( 0.000 0.000 -1.733) 1.733 2.983 ( 0.000 0.000 0.962) 0.962 2.983 ( 0.000 0.000 0.962) 0.962 3.387 ( -0.000 -0.000 3.223) 3.223 3.433 ( 0.000 0.000 -2.728) 2.728 3.433 ( -0.000 -0.000 -2.728) 2.728 4.089 ( 0.000 0.000 3.088) 3.088 4.290 ( 0.000 0.000 -1.535) 1.535 5.060 ( 0.000 -0.000 -0.118) 0.118 5.671 ( 0.000 0.000 -0.187) 0.187 7.693 ( 0.000 0.000 -0.328) 0.328 7.693 ( 0.000 0.000 -0.328) 0.328 ======================= Grid point 246 (52/70) ======================= q-point: ( 0.14 0.00 0.42) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.64e-04 1.64e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 3.09e-04 Number of triplets: 168 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.926 ( -1.236 0.000 2.990) 3.235 1.026 ( 7.896 0.000 3.317) 8.564 1.200 ( 1.461 0.000 -3.579) 3.866 1.216 ( 3.368 0.000 -3.756) 5.045 1.563 ( 0.243 0.000 3.251) 3.260 1.631 ( 4.138 0.000 -0.197) 4.143 2.164 ( -7.981 0.000 0.893) 8.030 2.520 ( 1.820 0.000 2.041) 2.735 2.582 ( 6.221 0.000 2.454) 6.687 2.688 ( 3.101 0.000 -1.863) 3.617 2.954 ( -2.821 0.000 0.973) 2.984 2.974 ( -0.940 0.000 0.946) 1.334 3.391 ( -0.093 0.000 2.109) 2.111 3.410 ( -2.251 0.000 -2.709) 3.522 3.426 ( -0.603 0.000 -2.270) 2.349 4.072 ( -1.715 0.000 3.091) 3.535 4.232 ( -5.469 0.000 -0.705) 5.514 5.073 ( 1.198 0.000 -0.120) 1.204 5.663 ( -0.811 0.000 -0.176) 0.830 7.659 ( -3.261 0.000 -0.301) 3.275 7.701 ( 0.793 0.000 -0.413) 0.894 ======================= Grid point 247 (53/70) ======================= q-point: ( 0.29 0.00 0.42) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.64e-04 1.64e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 3.09e-04 Number of triplets: 168 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.895 ( -1.697 0.000 2.663) 3.157 1.184 ( 6.851 0.000 4.334) 8.107 1.230 ( 1.456 0.000 -0.547) 1.555 1.313 ( 6.336 0.000 -1.936) 6.625 1.582 ( 1.848 0.000 0.154) 1.855 1.713 ( 2.955 0.000 1.921) 3.524 2.008 ( -7.006 0.000 -2.074) 7.306 2.564 ( 2.467 0.000 2.223) 3.321 2.703 ( 5.874 0.000 2.526) 6.394 2.778 ( 5.335 0.000 -0.895) 5.410 2.891 ( -2.366 0.000 -0.497) 2.418 2.946 ( -1.986 0.000 0.903) 2.181 3.343 ( -5.270 0.000 -2.996) 6.062 3.355 ( -3.057 0.000 -2.647) 4.044 3.430 ( 0.871 0.000 1.326) 1.587 4.026 ( -2.808 0.000 2.979) 4.094 4.114 ( -5.527 0.000 1.292) 5.676 5.102 ( 1.650 0.000 -0.126) 1.655 5.644 ( -0.978 0.000 -0.171) 0.993 7.581 ( -4.224 0.000 -0.236) 4.231 7.719 ( 0.914 0.000 -0.562) 1.073 ======================= Grid point 248 (54/70) ======================= q-point: ( 0.43 0.00 0.42) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.64e-04 1.64e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 3.09e-04 Number of triplets: 168 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.869 ( -0.800 0.000 2.491) 2.616 1.246 ( 0.487 0.000 1.560) 1.635 1.272 ( 1.948 0.000 6.295) 6.589 1.443 ( 5.828 0.000 -1.180) 5.946 1.624 ( 1.661 0.000 -3.378) 3.764 1.694 ( -3.969 0.000 5.806) 7.033 1.939 ( -0.426 0.000 -5.928) 5.943 2.607 ( 1.576 0.000 3.244) 3.607 2.786 ( -2.091 0.000 2.263) 3.081 2.804 ( 4.207 0.000 2.521) 4.905 2.898 ( -2.815 0.000 0.716) 2.904 2.986 ( 9.918 0.000 -4.437) 10.866 3.191 ( -9.894 0.000 -4.659) 10.936 3.307 ( -1.475 0.000 -2.569) 2.962 3.445 ( 0.448 0.000 1.756) 1.812 3.977 ( -1.639 0.000 2.933) 3.360 4.045 ( -1.622 0.000 2.699) 3.149 5.128 ( 0.798 0.000 -0.133) 0.809 5.629 ( -0.426 0.000 -0.184) 0.464 7.516 ( -1.944 0.000 -0.180) 1.952 7.732 ( 0.383 0.000 -0.647) 0.752 ======================= Grid point 253 (55/70) ======================= q-point: ( 0.14 0.14 0.42) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.64e-04 1.64e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 3.09e-04 Number of triplets: 168 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.011 ( 3.026 3.026 3.764) 5.699 1.017 ( 3.609 3.609 2.454) 5.664 1.179 ( -0.343 -0.343 -4.581) 4.606 1.282 ( 4.896 4.896 -1.210) 7.029 1.565 ( 0.336 0.336 2.392) 2.439 1.674 ( 4.008 4.008 0.060) 5.669 2.117 ( -4.712 -4.712 0.731) 6.703 2.495 ( -0.193 -0.193 1.701) 1.723 2.652 ( 4.553 4.553 2.313) 6.841 2.712 ( 2.600 2.600 -1.861) 4.121 2.926 ( -2.827 -2.827 0.942) 4.108 2.970 ( -0.275 -0.275 0.974) 1.049 3.370 ( -2.479 -2.479 -1.955) 4.014 3.414 ( -0.983 -0.983 -2.765) 3.095 3.418 ( 0.641 0.641 1.269) 1.560 4.056 ( -1.609 -1.609 3.111) 3.854 4.181 ( -4.822 -4.822 -0.023) 6.819 5.085 ( 1.211 1.211 -0.130) 1.718 5.654 ( -0.798 -0.798 -0.170) 1.142 7.663 ( -1.442 -1.442 -0.323) 2.064 7.670 ( -1.163 -1.163 -0.422) 1.698 ======================= Grid point 254 (56/70) ======================= q-point: ( 0.29 0.14 0.42) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.64e-04 1.64e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 3.09e-04 Number of triplets: 294 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.982 ( -1.740 7.494 2.878) 8.214 1.161 ( 3.899 -3.099 0.807) 5.046 1.196 ( 3.755 -0.012 -0.713) 3.823 1.399 ( 6.971 6.380 1.256) 9.533 1.584 ( 1.677 0.263 -0.361) 1.735 1.755 ( 2.974 3.963 2.067) 5.369 2.004 ( -5.716 -0.612 -0.959) 5.828 2.525 ( 2.934 -2.768 1.365) 4.258 2.719 ( 1.796 1.276 1.973) 2.957 2.791 ( 4.357 0.520 -0.193) 4.392 2.865 ( -1.650 -2.196 -0.857) 2.878 2.966 ( -0.084 1.999 0.940) 2.211 3.295 ( -5.280 -3.593 -3.606) 7.334 3.374 ( -2.872 0.445 -2.786) 4.026 3.439 ( 1.147 0.881 1.697) 2.230 4.013 ( -2.680 -1.320 3.033) 4.257 4.077 ( -4.768 -3.459 1.614) 6.108 5.115 ( 1.652 1.224 -0.147) 2.061 5.636 ( -0.976 -0.786 -0.170) 1.265 7.587 ( -4.294 0.548 -0.276) 4.338 7.683 ( 0.828 -3.441 -0.507) 3.576 ======================= Grid point 255 (57/70) ======================= q-point: ( 0.43 0.14 0.42) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.64e-04 1.64e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 3.09e-04 Number of triplets: 294 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.956 ( -0.794 7.299 2.727) 7.832 1.180 ( 0.164 -4.168 -2.337) 4.781 1.277 ( 2.341 0.608 4.974) 5.530 1.539 ( 6.628 7.453 2.103) 10.193 1.620 ( 1.407 -0.224 -3.592) 3.864 1.730 ( -4.784 3.635 5.997) 8.488 1.951 ( 0.022 1.091 -4.143) 4.285 2.593 ( 3.430 -1.770 2.398) 4.544 2.701 ( -2.979 -4.260 0.845) 5.266 2.800 ( -0.158 -2.474 2.538) 3.548 2.952 ( 2.843 3.117 0.379) 4.236 2.986 ( 6.304 0.936 -3.259) 7.158 3.159 ( -8.644 -2.833 -4.326) 10.073 3.322 ( -1.757 1.039 -2.887) 3.535 3.456 ( 0.488 1.027 1.674) 2.023 3.965 ( -1.588 -1.154 2.978) 3.566 4.019 ( -1.353 -2.478 2.777) 3.960 5.141 ( 0.796 1.223 -0.157) 1.467 5.621 ( -0.429 -0.792 -0.182) 0.919 7.521 ( -1.978 0.448 -0.206) 2.039 7.695 ( 0.352 -3.558 -0.580) 3.622 ======================= Grid point 261 (58/70) ======================= q-point: ( 0.29 0.29 0.42) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.64e-04 1.64e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 3.09e-04 Number of triplets: 168 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.057 ( -1.593 -1.593 0.725) 2.367 1.175 ( 4.032 4.032 1.107) 5.808 1.211 ( 2.580 2.580 -2.038) 4.180 1.537 ( 7.677 7.677 4.143) 11.620 1.596 ( 0.999 0.999 -2.047) 2.487 1.842 ( 3.940 3.940 3.053) 6.354 1.972 ( -2.525 -2.525 1.387) 3.831 2.496 ( 0.348 0.348 -0.589) 0.768 2.740 ( 0.052 0.052 0.544) 0.548 2.748 ( -4.246 -4.246 2.346) 6.447 2.867 ( 3.050 3.050 -3.081) 5.300 3.013 ( 2.395 2.395 1.357) 3.649 3.208 ( -5.241 -5.241 -3.910) 8.380 3.365 ( -1.352 -1.352 -3.154) 3.689 3.461 ( 1.221 1.221 1.654) 2.391 3.980 ( -2.033 -2.033 3.150) 4.265 4.001 ( -3.581 -3.581 2.313) 5.567 5.145 ( 1.659 1.659 -0.182) 2.354 5.617 ( -0.984 -0.984 -0.173) 1.402 7.594 ( -1.838 -1.838 -0.307) 2.618 7.606 ( -1.967 -1.967 -0.429) 2.814 ======================= Grid point 262 (59/70) ======================= q-point: ( 0.43 0.29 0.42) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.64e-04 1.64e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 3.09e-04 Number of triplets: 294 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.023 ( -1.074 -1.808 -0.924) 2.297 1.195 ( 0.072 6.173 -2.425) 6.633 1.290 ( 2.626 0.582 1.933) 3.312 1.616 ( 0.832 0.045 -4.227) 4.308 1.689 ( 7.643 7.407 5.541) 11.999 1.826 ( -5.564 5.810 6.086) 10.087 1.965 ( 1.494 -0.245 0.904) 1.764 2.540 ( 3.832 -2.690 -1.531) 4.926 2.639 ( -5.566 -3.111 1.658) 6.588 2.746 ( -0.042 -2.145 0.137) 2.150 2.962 ( 6.095 -0.087 -2.791) 6.704 3.045 ( 0.361 2.609 1.012) 2.821 3.097 ( -5.626 -2.826 -3.295) 7.106 3.334 ( -1.259 0.024 -3.528) 3.746 3.479 ( 0.524 1.229 1.390) 1.928 3.938 ( -1.434 -1.407 3.078) 3.675 3.961 ( -0.861 -2.998 2.976) 4.312 5.171 ( 0.797 1.668 -0.202) 1.860 5.602 ( -0.440 -1.004 -0.178) 1.110 7.531 ( -2.047 0.545 -0.259) 2.134 7.610 ( 0.276 -4.612 -0.427) 4.640 ======================= Grid point 269 (60/70) ======================= q-point: ( 0.43 0.43 0.42) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.64e-04 1.64e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 3.09e-04 Number of triplets: 168 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.982 ( -1.336 -1.336 -4.997) 5.342 1.295 ( 1.759 1.759 -0.256) 2.501 1.299 ( 1.375 1.375 -0.504) 2.009 1.619 ( 0.131 0.131 -5.134) 5.138 1.821 ( 5.948 5.948 7.898) 11.539 1.920 ( -0.413 -0.413 4.294) 4.334 1.934 ( 0.273 0.273 7.194) 7.204 2.517 ( 0.430 0.430 -5.199) 5.235 2.566 ( -3.578 -3.578 2.673) 5.723 2.728 ( -0.158 -0.158 -2.829) 2.838 2.976 ( 1.610 1.610 -1.772) 2.885 3.021 ( -2.852 -2.852 -1.846) 4.436 3.102 ( 1.080 1.080 0.944) 1.796 3.326 ( -0.480 -0.480 -4.228) 4.282 3.498 ( 0.529 0.529 1.079) 1.313 3.917 ( -0.934 -0.934 3.132) 3.399 3.917 ( -0.944 -0.944 3.191) 3.459 5.197 ( 0.804 0.804 -0.231) 1.160 5.587 ( -0.453 -0.453 -0.174) 0.664 7.538 ( -0.832 -0.832 -0.290) 1.212 7.541 ( -1.054 -1.054 -0.311) 1.522 ======================= Grid point 294 (61/70) ======================= q-point: ( 0.00 0.00 -0.50) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.64e-04 1.64e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 3.09e-04 Number of triplets: 40 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.969 ( 0.000 -0.000 0.000) 0.000 0.969 ( -0.000 -0.000 0.000) 0.000 1.134 ( 0.000 0.000 0.000) 0.000 1.134 ( -0.000 -0.000 0.000) 0.000 1.582 ( 0.000 0.000 0.000) 0.000 1.602 ( -0.000 0.000 0.000) 0.000 2.282 ( -0.000 0.000 0.000) 0.000 2.523 ( 0.000 0.000 0.000) 0.000 2.523 ( 0.000 0.000 0.000) 0.000 2.642 ( 0.000 0.000 0.000) 0.000 2.994 ( 0.000 0.000 0.000) 0.000 2.994 ( -0.000 0.000 0.000) 0.000 3.406 ( -0.000 0.000 0.000) 0.000 3.406 ( 0.000 0.000 0.000) 0.000 3.421 ( -0.000 0.000 -0.000) 0.000 4.119 ( 0.000 0.000 0.000) 0.000 4.274 ( 0.000 0.000 0.000) 0.000 5.059 ( 0.000 0.000 0.000) 0.000 5.669 ( 0.000 0.000 0.000) 0.000 7.689 ( 0.000 0.000 0.000) 0.000 7.689 ( 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: 1.64e-04 1.64e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 3.09e-04 Number of triplets: 100 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.955 ( -1.375 0.000 0.000) 1.375 1.059 ( 8.156 0.000 0.000) 8.156 1.162 ( 2.622 0.000 0.000) 2.622 1.177 ( 4.272 0.000 0.000) 4.272 1.594 ( -0.693 0.000 0.000) 0.693 1.629 ( 4.498 0.000 0.000) 4.498 2.173 ( -8.864 0.000 0.000) 8.864 2.542 ( 1.829 0.000 0.000) 1.829 2.607 ( 6.355 0.000 0.000) 6.355 2.669 ( 2.926 0.000 0.000) 2.926 2.965 ( -2.835 0.000 0.000) 2.835 2.985 ( -0.949 0.000 0.000) 0.949 3.383 ( -2.235 0.000 0.000) 2.235 3.387 ( -2.158 0.000 0.000) 2.158 3.429 ( 0.810 0.000 0.000) 0.810 4.102 ( -1.722 0.000 0.000) 1.722 4.224 ( -4.655 0.000 0.000) 4.655 5.071 ( 1.197 0.000 0.000) 1.197 5.661 ( -0.804 0.000 0.000) 0.804 7.656 ( -3.235 0.000 0.000) 3.235 7.697 ( 0.721 0.000 0.000) 0.721 ======================= Grid point 298 (63/70) ======================= q-point: ( 0.29 0.00 -0.50) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.64e-04 1.64e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 3.09e-04 Number of triplets: 100 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.922 ( -1.781 0.000 0.000) 1.781 1.221 ( 2.919 0.000 0.000) 2.919 1.231 ( 8.279 0.000 0.000) 8.279 1.291 ( 7.134 0.000 0.000) 7.134 1.581 ( -0.520 0.000 0.000) 0.520 1.735 ( 5.657 0.000 0.000) 5.657 1.984 ( -10.009 0.000 0.000) 10.009 2.589 ( 2.914 0.000 0.000) 2.914 2.729 ( 5.823 0.000 0.000) 5.823 2.763 ( 6.883 0.000 0.000) 6.883 2.892 ( -4.413 0.000 -0.000) 4.413 2.956 ( -1.983 0.000 0.000) 1.983 3.309 ( -6.195 0.000 0.000) 6.195 3.328 ( -3.026 0.000 0.000) 3.026 3.448 ( 1.009 0.000 0.000) 1.009 4.056 ( -2.924 0.000 0.000) 2.924 4.126 ( -4.431 0.000 0.000) 4.431 5.101 ( 1.647 0.000 0.000) 1.647 5.642 ( -0.983 0.000 0.000) 0.983 7.579 ( -4.189 0.000 0.000) 4.189 7.713 ( 0.849 0.000 0.000) 0.849 ======================= Grid point 300 (64/70) ======================= q-point: ( 0.43 0.00 -0.50) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.64e-04 1.64e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 3.09e-04 Number of triplets: 100 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.894 ( -0.823 0.000 0.000) 0.823 1.261 ( 1.099 0.000 0.000) 1.099 1.347 ( 3.155 0.000 -0.000) 3.155 1.429 ( 5.614 0.000 0.000) 5.614 1.576 ( -0.019 0.000 0.000) 0.019 1.810 ( -6.532 0.000 0.000) 6.532 1.821 ( 2.571 0.000 -0.000) 2.571 2.645 ( 2.318 0.000 0.000) 2.318 2.811 ( -3.079 0.000 0.000) 3.079 2.829 ( 4.382 0.000 0.000) 4.382 2.907 ( -3.050 0.000 0.000) 3.050 2.933 ( 10.189 0.000 0.000) 10.189 3.145 ( -10.101 0.000 0.000) 10.101 3.281 ( -1.457 0.000 0.000) 1.457 3.463 ( 0.447 0.000 0.000) 0.447 4.006 ( -1.559 0.000 0.000) 1.559 4.071 ( -1.347 0.000 0.000) 1.347 5.127 ( 0.795 0.000 0.000) 0.795 5.627 ( -0.432 0.000 0.000) 0.432 7.514 ( -1.927 0.000 0.000) 1.927 7.726 ( 0.362 0.000 0.000) 0.362 ======================= Grid point 310 (65/70) ======================= q-point: ( 0.14 0.14 -0.50) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.64e-04 1.64e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 3.09e-04 Number of triplets: 100 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.040 ( 3.295 3.295 0.000) 4.659 1.050 ( 3.632 3.632 -0.000) 5.136 1.129 ( -0.619 -0.619 0.000) 0.876 1.269 ( 6.437 6.437 0.000) 9.104 1.587 ( -0.608 -0.608 0.000) 0.859 1.674 ( 4.330 4.330 -0.000) 6.123 2.125 ( -4.945 -4.945 0.000) 6.994 2.513 ( -0.487 -0.487 0.000) 0.689 2.676 ( 4.458 4.458 0.000) 6.304 2.693 ( 2.600 2.600 0.000) 3.676 2.937 ( -2.859 -2.859 0.000) 4.043 2.981 ( -0.257 -0.257 0.000) 0.363 3.343 ( -3.222 -3.222 0.000) 4.557 3.385 ( -1.016 -1.016 0.000) 1.437 3.438 ( 0.851 0.851 0.000) 1.204 4.086 ( -1.595 -1.595 0.000) 2.256 4.180 ( -4.161 -4.161 0.000) 5.885 5.084 ( 1.203 1.203 0.000) 1.701 5.653 ( -0.795 -0.795 0.000) 1.124 7.660 ( -1.439 -1.439 0.000) 2.035 7.666 ( -1.190 -1.190 0.000) 1.683 ======================= Grid point 312 (66/70) ======================= q-point: ( 0.29 0.14 -0.50) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.64e-04 1.64e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 3.09e-04 Number of triplets: 172 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.014 ( -1.648 8.389 -0.000) 8.549 1.134 ( 0.776 -4.873 0.000) 4.934 1.219 ( 8.353 -1.120 0.000) 8.428 1.412 ( 7.949 8.256 0.000) 11.461 1.576 ( -0.413 -0.400 0.000) 0.575 1.776 ( 5.476 3.987 -0.000) 6.774 1.993 ( -7.990 0.645 0.000) 8.016 2.540 ( 2.999 -3.751 0.000) 4.803 2.744 ( 1.920 0.791 0.000) 2.077 2.777 ( 6.151 1.543 0.000) 6.341 2.865 ( -3.897 -2.998 -0.000) 4.917 2.977 ( -0.128 2.201 0.000) 2.204 3.258 ( -5.685 -3.852 0.000) 6.867 3.345 ( -2.972 0.321 0.000) 2.989 3.458 ( 1.029 0.904 0.000) 1.370 4.043 ( -2.807 -1.265 0.000) 3.079 4.093 ( -3.841 -3.161 0.000) 4.974 5.113 ( 1.645 1.206 0.000) 2.040 5.634 ( -0.981 -0.786 0.000) 1.257 7.584 ( -4.250 0.513 0.000) 4.281 7.678 ( 0.774 -3.391 0.000) 3.478 ======================= Grid point 314 (67/70) ======================= q-point: ( 0.43 0.14 -0.50) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.64e-04 1.64e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 3.09e-04 Number of triplets: 172 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.989 ( -0.755 8.581 -0.000) 8.614 1.148 ( 0.434 -7.689 0.000) 7.701 1.336 ( 3.190 -1.008 0.000) 3.346 1.560 ( 6.156 9.293 0.000) 11.147 1.573 ( 0.088 -0.095 0.000) 0.129 1.841 ( -6.442 2.989 0.000) 7.102 1.860 ( 2.501 3.748 -0.000) 4.506 2.617 ( 4.615 -3.583 0.000) 5.843 2.716 ( -4.314 -4.171 0.000) 6.001 2.828 ( -0.076 -2.893 0.000) 2.894 2.928 ( 8.967 -0.337 0.000) 8.973 2.976 ( 0.016 5.130 0.000) 5.130 3.117 ( -8.608 -2.573 0.000) 8.984 3.292 ( -1.753 0.767 0.000) 1.914 3.473 ( 0.448 0.915 0.000) 1.019 3.994 ( -1.511 -1.119 0.000) 1.880 4.046 ( -1.139 -2.396 0.000) 2.653 5.139 ( 0.793 1.202 0.000) 1.440 5.619 ( -0.434 -0.789 0.000) 0.901 7.519 ( -1.957 0.424 0.000) 2.003 7.690 ( 0.333 -3.496 0.000) 3.511 ======================= Grid point 326 (68/70) ======================= q-point: ( 0.29 0.29 -0.50) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.64e-04 1.64e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 3.09e-04 Number of triplets: 100 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.055 ( -3.222 -3.222 0.000) 4.557 1.185 ( 3.659 3.659 0.000) 5.174 1.199 ( 3.491 3.491 0.000) 4.937 1.569 ( -0.233 -0.233 0.000) 0.329 1.581 ( 8.902 8.902 0.000) 12.590 1.871 ( 5.103 5.103 -0.000) 7.216 1.988 ( -1.842 -1.842 0.000) 2.606 2.488 ( -0.862 -0.862 0.000) 1.219 2.748 ( -0.693 -0.693 0.000) 0.980 2.782 ( -4.833 -4.833 0.000) 6.835 2.829 ( 3.992 3.992 0.000) 5.646 3.028 ( 2.557 2.557 0.000) 3.616 3.168 ( -5.218 -5.218 0.000) 7.379 3.332 ( -1.567 -1.567 0.000) 2.216 3.478 ( 1.047 1.047 0.000) 1.481 4.011 ( -2.026 -2.026 0.000) 2.865 4.023 ( -3.172 -3.172 0.000) 4.485 5.143 ( 1.644 1.644 0.000) 2.325 5.616 ( -0.986 -0.986 0.000) 1.395 7.591 ( -1.833 -1.833 0.000) 2.593 7.602 ( -1.944 -1.944 0.000) 2.749 ======================= Grid point 328 (69/70) ======================= q-point: ( 0.43 0.29 -0.50) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.64e-04 1.64e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 3.09e-04 Number of triplets: 172 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.011 ( -1.173 -5.953 0.000) 6.067 1.171 ( -0.627 8.762 0.000) 8.784 1.313 ( 3.273 -1.246 0.000) 3.502 1.567 ( -0.017 -0.201 0.000) 0.202 1.746 ( 7.420 9.090 0.000) 11.734 1.914 ( -5.185 3.972 0.000) 6.532 1.949 ( 2.356 4.839 -0.000) 5.382 2.513 ( 2.660 -5.846 0.000) 6.423 2.667 ( -4.668 -1.948 0.000) 5.059 2.751 ( -0.182 -4.133 0.000) 4.137 2.930 ( 5.920 0.687 0.000) 5.959 3.058 ( -5.917 -3.154 0.000) 6.705 3.064 ( 1.015 3.646 -0.000) 3.785 3.297 ( -1.417 -0.396 -0.000) 1.471 3.493 ( 0.443 1.039 0.000) 1.129 3.968 ( -1.362 -1.365 0.000) 1.928 3.990 ( -0.772 -2.877 0.000) 2.978 5.169 ( 0.792 1.647 0.000) 1.827 5.601 ( -0.442 -1.001 0.000) 1.094 7.529 ( -2.019 0.519 0.000) 2.085 7.606 ( 0.264 -4.532 0.000) 4.540 ======================= Grid point 342 (70/70) ======================= q-point: ( 0.43 0.43 -0.50) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.64e-04 1.64e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 3.09e-04 Number of triplets: 100 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.928 ( -2.285 -2.285 0.000) 3.232 1.292 ( 1.539 1.539 0.000) 2.176 1.295 ( 1.275 1.275 0.000) 1.804 1.565 ( -0.049 -0.049 0.000) 0.069 1.898 ( 6.070 6.070 0.000) 8.584 1.963 ( 0.032 0.032 0.000) 0.046 2.023 ( 2.253 2.253 -0.000) 3.187 2.428 ( -2.247 -2.247 0.000) 3.177 2.616 ( -2.536 -2.536 0.000) 3.587 2.701 ( -0.932 -0.932 0.000) 1.319 2.957 ( 1.967 1.967 0.000) 2.781 3.002 ( -2.549 -2.549 0.000) 3.605 3.113 ( 1.281 1.281 0.000) 1.812 3.281 ( -0.792 -0.792 -0.000) 1.119 3.509 ( 0.433 0.433 0.000) 0.612 3.947 ( -0.859 -0.859 0.000) 1.214 3.949 ( -0.940 -0.940 0.000) 1.330 5.194 ( 0.796 0.796 0.000) 1.125 5.585 ( -0.451 -0.451 0.000) 0.639 7.536 ( -0.830 -0.830 0.000) 1.173 7.538 ( -1.031 -1.031 0.000) 1.458 =================== 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 50.759 50.759 49.654 -0.000 0.000 0.000 3/12348 20.0 15.088 15.088 14.603 -0.000 0.000 0.000 3/12348 30.0 6.882 6.882 6.698 -0.000 0.000 0.000 3/12348 40.0 4.095 4.095 3.983 -0.000 0.000 0.000 3/12348 50.0 2.867 2.867 2.784 -0.000 0.000 0.000 3/12348 60.0 2.207 2.207 2.139 -0.000 0.000 0.000 3/12348 70.0 1.802 1.802 1.743 -0.000 0.000 0.000 3/12348 80.0 1.527 1.527 1.475 -0.000 0.000 0.000 3/12348 90.0 1.330 1.330 1.281 -0.000 0.000 0.000 3/12348 100.0 1.180 1.180 1.134 -0.000 0.000 0.000 3/12348 110.0 1.062 1.062 1.019 -0.000 0.000 0.000 3/12348 120.0 0.967 0.967 0.926 -0.000 0.000 0.000 3/12348 130.0 0.889 0.889 0.849 -0.000 0.000 0.000 3/12348 140.0 0.823 0.823 0.784 -0.000 0.000 0.000 3/12348 150.0 0.766 0.766 0.728 -0.000 0.000 0.000 3/12348 160.0 0.717 0.717 0.681 -0.000 0.000 0.000 3/12348 170.0 0.675 0.675 0.639 -0.000 0.000 0.000 3/12348 180.0 0.637 0.637 0.602 -0.000 0.000 0.000 3/12348 190.0 0.604 0.604 0.569 -0.000 0.000 0.000 3/12348 200.0 0.574 0.574 0.540 -0.000 0.000 0.000 3/12348 210.0 0.547 0.547 0.514 -0.000 0.000 0.000 3/12348 220.0 0.522 0.522 0.490 -0.000 0.000 0.000 3/12348 230.0 0.500 0.500 0.468 -0.000 0.000 0.000 3/12348 240.0 0.479 0.479 0.448 -0.000 0.000 0.000 3/12348 250.0 0.461 0.461 0.430 -0.000 0.000 0.000 3/12348 260.0 0.443 0.443 0.413 -0.000 0.000 0.000 3/12348 270.0 0.427 0.427 0.398 -0.000 0.000 0.000 3/12348 280.0 0.413 0.413 0.383 -0.000 0.000 0.000 3/12348 290.0 0.399 0.399 0.370 -0.000 0.000 0.000 3/12348 300.0 0.386 0.386 0.358 -0.000 0.000 0.000 3/12348 310.0 0.374 0.374 0.346 -0.000 0.000 0.000 3/12348 320.0 0.363 0.363 0.335 -0.000 0.000 0.000 3/12348 330.0 0.352 0.352 0.325 -0.000 0.000 0.000 3/12348 340.0 0.342 0.342 0.315 -0.000 0.000 0.000 3/12348 350.0 0.333 0.333 0.306 -0.000 0.000 0.000 3/12348 360.0 0.324 0.324 0.298 -0.000 0.000 0.000 3/12348 370.0 0.315 0.315 0.290 -0.000 0.000 0.000 3/12348 380.0 0.307 0.307 0.282 -0.000 0.000 0.000 3/12348 390.0 0.300 0.300 0.275 -0.000 0.000 0.000 3/12348 400.0 0.293 0.293 0.268 -0.000 0.000 0.000 3/12348 410.0 0.286 0.286 0.262 -0.000 0.000 0.000 3/12348 420.0 0.279 0.279 0.255 -0.000 0.000 0.000 3/12348 430.0 0.273 0.273 0.249 -0.000 0.000 0.000 3/12348 440.0 0.267 0.267 0.244 -0.000 0.000 0.000 3/12348 450.0 0.262 0.262 0.238 -0.000 0.000 0.000 3/12348 460.0 0.256 0.256 0.233 -0.000 0.000 0.000 3/12348 470.0 0.251 0.251 0.228 -0.000 0.000 0.000 3/12348 480.0 0.246 0.246 0.223 -0.000 0.000 0.000 3/12348 490.0 0.241 0.241 0.219 -0.000 0.000 0.000 3/12348 500.0 0.237 0.237 0.215 -0.000 0.000 0.000 3/12348 510.0 0.232 0.232 0.210 -0.000 0.000 0.000 3/12348 520.0 0.228 0.228 0.206 -0.000 0.000 0.000 3/12348 530.0 0.224 0.224 0.202 -0.000 0.000 0.000 3/12348 540.0 0.220 0.220 0.199 -0.000 0.000 0.000 3/12348 550.0 0.216 0.216 0.195 -0.000 0.000 0.000 3/12348 560.0 0.212 0.212 0.192 -0.000 0.000 0.000 3/12348 570.0 0.209 0.209 0.188 -0.000 0.000 0.000 3/12348 580.0 0.205 0.205 0.185 -0.000 0.000 0.000 3/12348 590.0 0.202 0.202 0.182 -0.000 0.000 0.000 3/12348 600.0 0.199 0.199 0.179 -0.000 0.000 0.000 3/12348 610.0 0.196 0.196 0.176 -0.000 0.000 0.000 3/12348 620.0 0.193 0.193 0.173 -0.000 0.000 0.000 3/12348 630.0 0.190 0.190 0.170 -0.000 0.000 0.000 3/12348 640.0 0.187 0.187 0.168 -0.000 0.000 0.000 3/12348 650.0 0.184 0.184 0.165 -0.000 0.000 0.000 3/12348 660.0 0.182 0.182 0.163 -0.000 0.000 0.000 3/12348 670.0 0.179 0.179 0.160 -0.000 0.000 0.000 3/12348 680.0 0.177 0.177 0.158 -0.000 0.000 0.000 3/12348 690.0 0.174 0.174 0.156 -0.000 0.000 0.000 3/12348 700.0 0.172 0.172 0.154 -0.000 0.000 0.000 3/12348 710.0 0.170 0.170 0.151 -0.000 0.000 0.000 3/12348 720.0 0.167 0.167 0.149 -0.000 0.000 0.000 3/12348 730.0 0.165 0.165 0.147 -0.000 0.000 0.000 3/12348 740.0 0.163 0.163 0.145 -0.000 0.000 0.000 3/12348 750.0 0.161 0.161 0.143 -0.000 0.000 0.000 3/12348 760.0 0.159 0.159 0.141 -0.000 0.000 0.000 3/12348 770.0 0.157 0.157 0.140 -0.000 0.000 0.000 3/12348 780.0 0.155 0.155 0.138 -0.000 0.000 0.000 3/12348 790.0 0.153 0.153 0.136 -0.000 0.000 0.000 3/12348 800.0 0.151 0.151 0.134 -0.000 0.000 0.000 3/12348 810.0 0.150 0.150 0.133 -0.000 0.000 0.000 3/12348 820.0 0.148 0.148 0.131 -0.000 0.000 0.000 3/12348 830.0 0.146 0.146 0.130 -0.000 0.000 0.000 3/12348 840.0 0.145 0.145 0.128 -0.000 0.000 0.000 3/12348 850.0 0.143 0.143 0.127 -0.000 0.000 0.000 3/12348 860.0 0.141 0.141 0.125 -0.000 0.000 0.000 3/12348 870.0 0.140 0.140 0.124 -0.000 0.000 0.000 3/12348 880.0 0.138 0.138 0.122 -0.000 0.000 0.000 3/12348 890.0 0.137 0.137 0.121 -0.000 0.000 0.000 3/12348 900.0 0.135 0.135 0.120 -0.000 0.000 0.000 3/12348 910.0 0.134 0.134 0.118 -0.000 0.000 0.000 3/12348 920.0 0.133 0.133 0.117 -0.000 0.000 0.000 3/12348 930.0 0.131 0.131 0.116 -0.000 0.000 0.000 3/12348 940.0 0.130 0.130 0.115 -0.000 0.000 0.000 3/12348 950.0 0.129 0.129 0.113 -0.000 0.000 0.000 3/12348 960.0 0.127 0.127 0.112 -0.000 0.000 0.000 3/12348 970.0 0.126 0.126 0.111 -0.000 0.000 0.000 3/12348 980.0 0.125 0.125 0.110 -0.000 0.000 0.000 3/12348 990.0 0.124 0.124 0.109 -0.000 0.000 0.000 3/12348 1000.0 0.123 0.123 0.108 -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 05:59:44]------------------------- _ ___ _ __ __| | / _ \ '_ \ / _` | | __/ | | | (_| | \___|_| |_|\__,_|