----------------------------- ------- calculate fc2 ------- ----------------------------- _ _ __ | |__ ___ _ __ ___ _ __ _ _ | '_ \| '_ \ / _ \| '_ \ / _ \ | '_ \| | | | | |_) | | | | (_) | | | | (_) || |_) | |_| | | .__/|_| |_|\___/|_| |_|\___(_) .__/ \__, | |_| |_| |___/ 2.47.1 -------------------------[time 2026-01-08 05:14:18]------------------------- Compiled with OpenMP support (max 128 threads). Running in phonopy.load mode. Python version 3.14.2 Spglib version 2.6.1 Crystal structure was read from "phonopy_mlp_eval_fc2_dataset.yaml.xz". Unit of length: angstrom Settings: Supercell: [2 2 4] Primitive matrix: [1. 0. 0.] [0. 1. 0.] [0. 0. 1.] Spacegroup: P4/mmm (123) Number of symmetry operations in supercell: 256 ------------------------------ primitive cell ------------------------------ Lattice vectors: a 6.992633890000000 0.000000000000000 0.000000000000000 b 0.000000000000000 6.992633890000000 0.000000000000000 c 0.000000000000000 0.000000000000000 4.116984370000000 Atomic positions (fractional): *1 Cl 0.23180875801710 0.76819124198290 0.00000000000000 35.453 2 Cl 0.23180875801710 0.23180875801710 0.00000000000000 35.453 3 Cl 0.76819124198290 0.76819124198290 0.00000000000000 35.453 4 Cl 0.76819124198290 0.23180875801710 0.00000000000000 35.453 *5 K 0.50000000000000 0.00000000000000 0.50000000000000 39.098 6 K 0.00000000000000 0.50000000000000 0.50000000000000 39.098 *7 Pd 0.00000000000000 0.00000000000000 0.00000000000000 106.420 -------------------------------- unit cell --------------------------------- Lattice vectors: a 6.992633890000000 0.000000000000000 0.000000000000000 b 0.000000000000000 6.992633890000000 0.000000000000000 c 0.000000000000000 0.000000000000000 4.116984370000000 Atomic positions (fractional): *1 Cl 0.23180875801710 0.76819124198290 0.00000000000000 35.453 > 1 2 Cl 0.23180875801710 0.23180875801710 0.00000000000000 35.453 > 2 3 Cl 0.76819124198290 0.76819124198290 0.00000000000000 35.453 > 3 4 Cl 0.76819124198290 0.23180875801710 0.00000000000000 35.453 > 4 *5 K 0.50000000000000 0.00000000000000 0.50000000000000 39.098 > 5 6 K 0.00000000000000 0.50000000000000 0.50000000000000 39.098 > 6 *7 Pd 0.00000000000000 0.00000000000000 0.00000000000000 106.420 > 7 -------------------------------- super cell -------------------------------- Lattice vectors: a 13.985267779999999 0.000000000000000 0.000000000000000 b 0.000000000000000 13.985267779999999 0.000000000000000 c 0.000000000000000 0.000000000000000 16.467937480000000 Atomic positions (fractional): *1 Cl 0.11590437900855 0.38409562099145 0.00000000000000 35.453 > 1 2 Cl 0.61590437900855 0.38409562099145 0.00000000000000 35.453 > 1 3 Cl 0.11590437900855 0.88409562099145 0.00000000000000 35.453 > 1 4 Cl 0.61590437900855 0.88409562099145 0.00000000000000 35.453 > 1 5 Cl 0.11590437900855 0.38409562099145 0.25000000000000 35.453 > 1 6 Cl 0.61590437900855 0.38409562099145 0.25000000000000 35.453 > 1 7 Cl 0.11590437900855 0.88409562099145 0.25000000000000 35.453 > 1 8 Cl 0.61590437900855 0.88409562099145 0.25000000000000 35.453 > 1 9 Cl 0.11590437900855 0.38409562099145 0.50000000000000 35.453 > 1 10 Cl 0.61590437900855 0.38409562099145 0.50000000000000 35.453 > 1 11 Cl 0.11590437900855 0.88409562099145 0.50000000000000 35.453 > 1 12 Cl 0.61590437900855 0.88409562099145 0.50000000000000 35.453 > 1 13 Cl 0.11590437900855 0.38409562099145 0.75000000000000 35.453 > 1 14 Cl 0.61590437900855 0.38409562099145 0.75000000000000 35.453 > 1 15 Cl 0.11590437900855 0.88409562099145 0.75000000000000 35.453 > 1 16 Cl 0.61590437900855 0.88409562099145 0.75000000000000 35.453 > 1 17 Cl 0.11590437900855 0.11590437900855 0.00000000000000 35.453 > 2 18 Cl 0.61590437900855 0.11590437900855 0.00000000000000 35.453 > 2 19 Cl 0.11590437900855 0.61590437900855 0.00000000000000 35.453 > 2 20 Cl 0.61590437900855 0.61590437900855 0.00000000000000 35.453 > 2 21 Cl 0.11590437900855 0.11590437900855 0.25000000000000 35.453 > 2 22 Cl 0.61590437900855 0.11590437900855 0.25000000000000 35.453 > 2 23 Cl 0.11590437900855 0.61590437900855 0.25000000000000 35.453 > 2 24 Cl 0.61590437900855 0.61590437900855 0.25000000000000 35.453 > 2 25 Cl 0.11590437900855 0.11590437900855 0.50000000000000 35.453 > 2 26 Cl 0.61590437900855 0.11590437900855 0.50000000000000 35.453 > 2 27 Cl 0.11590437900855 0.61590437900855 0.50000000000000 35.453 > 2 28 Cl 0.61590437900855 0.61590437900855 0.50000000000000 35.453 > 2 29 Cl 0.11590437900855 0.11590437900855 0.75000000000000 35.453 > 2 30 Cl 0.61590437900855 0.11590437900855 0.75000000000000 35.453 > 2 31 Cl 0.11590437900855 0.61590437900855 0.75000000000000 35.453 > 2 32 Cl 0.61590437900855 0.61590437900855 0.75000000000000 35.453 > 2 33 Cl 0.38409562099145 0.38409562099145 0.00000000000000 35.453 > 3 34 Cl 0.88409562099145 0.38409562099145 0.00000000000000 35.453 > 3 35 Cl 0.38409562099145 0.88409562099145 0.00000000000000 35.453 > 3 36 Cl 0.88409562099145 0.88409562099145 0.00000000000000 35.453 > 3 37 Cl 0.38409562099145 0.38409562099145 0.25000000000000 35.453 > 3 38 Cl 0.88409562099145 0.38409562099145 0.25000000000000 35.453 > 3 39 Cl 0.38409562099145 0.88409562099145 0.25000000000000 35.453 > 3 40 Cl 0.88409562099145 0.88409562099145 0.25000000000000 35.453 > 3 41 Cl 0.38409562099145 0.38409562099145 0.50000000000000 35.453 > 3 42 Cl 0.88409562099145 0.38409562099145 0.50000000000000 35.453 > 3 43 Cl 0.38409562099145 0.88409562099145 0.50000000000000 35.453 > 3 44 Cl 0.88409562099145 0.88409562099145 0.50000000000000 35.453 > 3 45 Cl 0.38409562099145 0.38409562099145 0.75000000000000 35.453 > 3 46 Cl 0.88409562099145 0.38409562099145 0.75000000000000 35.453 > 3 47 Cl 0.38409562099145 0.88409562099145 0.75000000000000 35.453 > 3 48 Cl 0.88409562099145 0.88409562099145 0.75000000000000 35.453 > 3 49 Cl 0.38409562099145 0.11590437900855 0.00000000000000 35.453 > 4 50 Cl 0.88409562099145 0.11590437900855 0.00000000000000 35.453 > 4 51 Cl 0.38409562099145 0.61590437900855 0.00000000000000 35.453 > 4 52 Cl 0.88409562099145 0.61590437900855 0.00000000000000 35.453 > 4 53 Cl 0.38409562099145 0.11590437900855 0.25000000000000 35.453 > 4 54 Cl 0.88409562099145 0.11590437900855 0.25000000000000 35.453 > 4 55 Cl 0.38409562099145 0.61590437900855 0.25000000000000 35.453 > 4 56 Cl 0.88409562099145 0.61590437900855 0.25000000000000 35.453 > 4 57 Cl 0.38409562099145 0.11590437900855 0.50000000000000 35.453 > 4 58 Cl 0.88409562099145 0.11590437900855 0.50000000000000 35.453 > 4 59 Cl 0.38409562099145 0.61590437900855 0.50000000000000 35.453 > 4 60 Cl 0.88409562099145 0.61590437900855 0.50000000000000 35.453 > 4 61 Cl 0.38409562099145 0.11590437900855 0.75000000000000 35.453 > 4 62 Cl 0.88409562099145 0.11590437900855 0.75000000000000 35.453 > 4 63 Cl 0.38409562099145 0.61590437900855 0.75000000000000 35.453 > 4 64 Cl 0.88409562099145 0.61590437900855 0.75000000000000 35.453 > 4 *65 K 0.25000000000000 0.00000000000000 0.12500000000000 39.098 > 5 66 K 0.75000000000000 0.00000000000000 0.12500000000000 39.098 > 5 67 K 0.25000000000000 0.50000000000000 0.12500000000000 39.098 > 5 68 K 0.75000000000000 0.50000000000000 0.12500000000000 39.098 > 5 69 K 0.25000000000000 0.00000000000000 0.37500000000000 39.098 > 5 70 K 0.75000000000000 0.00000000000000 0.37500000000000 39.098 > 5 71 K 0.25000000000000 0.50000000000000 0.37500000000000 39.098 > 5 72 K 0.75000000000000 0.50000000000000 0.37500000000000 39.098 > 5 73 K 0.25000000000000 0.00000000000000 0.62500000000000 39.098 > 5 74 K 0.75000000000000 0.00000000000000 0.62500000000000 39.098 > 5 75 K 0.25000000000000 0.50000000000000 0.62500000000000 39.098 > 5 76 K 0.75000000000000 0.50000000000000 0.62500000000000 39.098 > 5 77 K 0.25000000000000 0.00000000000000 0.87500000000000 39.098 > 5 78 K 0.75000000000000 0.00000000000000 0.87500000000000 39.098 > 5 79 K 0.25000000000000 0.50000000000000 0.87500000000000 39.098 > 5 80 K 0.75000000000000 0.50000000000000 0.87500000000000 39.098 > 5 81 K 0.00000000000000 0.25000000000000 0.12500000000000 39.098 > 6 82 K 0.50000000000000 0.25000000000000 0.12500000000000 39.098 > 6 83 K 0.00000000000000 0.75000000000000 0.12500000000000 39.098 > 6 84 K 0.50000000000000 0.75000000000000 0.12500000000000 39.098 > 6 85 K 0.00000000000000 0.25000000000000 0.37500000000000 39.098 > 6 86 K 0.50000000000000 0.25000000000000 0.37500000000000 39.098 > 6 87 K 0.00000000000000 0.75000000000000 0.37500000000000 39.098 > 6 88 K 0.50000000000000 0.75000000000000 0.37500000000000 39.098 > 6 89 K 0.00000000000000 0.25000000000000 0.62500000000000 39.098 > 6 90 K 0.50000000000000 0.25000000000000 0.62500000000000 39.098 > 6 91 K 0.00000000000000 0.75000000000000 0.62500000000000 39.098 > 6 92 K 0.50000000000000 0.75000000000000 0.62500000000000 39.098 > 6 93 K 0.00000000000000 0.25000000000000 0.87500000000000 39.098 > 6 94 K 0.50000000000000 0.25000000000000 0.87500000000000 39.098 > 6 95 K 0.00000000000000 0.75000000000000 0.87500000000000 39.098 > 6 96 K 0.50000000000000 0.75000000000000 0.87500000000000 39.098 > 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 ---------------------------- 2.9826132 0.0000000 0.0000000 0.0000000 2.9826132 0.0000000 0.0000000 0.0000000 2.4584899 -------------------------- Born effective charges -------------------------- 1 Cl -0.7978702 0.3062701 0.0000000 0.3062701 -0.7978702 0.0000000 0.0000000 0.0000000 -0.6213781 2 Cl -0.7978702 -0.3062701 0.0000000 -0.3062701 -0.7978702 0.0000000 0.0000000 0.0000000 -0.6213781 3 Cl -0.7978702 -0.3062701 0.0000000 -0.3062701 -0.7978702 0.0000000 0.0000000 0.0000000 -0.6213781 4 Cl -0.7978702 0.3062701 0.0000000 0.3062701 -0.7978702 0.0000000 0.0000000 0.0000000 -0.6213781 5 K 1.6105248 0.0000000 0.0000000 0.0000000 0.6603692 0.0000000 0.0000000 0.0000000 1.2821838 6 K 0.6603692 0.0000000 0.0000000 0.0000000 1.6105248 0.0000000 0.0000000 0.0000000 1.2821838 7 Pd 0.9205867 0.0000000 0.0000000 0.0000000 0.9205867 0.0000000 0.0000000 0.0000000 -0.0788551 ---------------------------------------------------------------------------- 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: 0.226 Solver: Calculate X.T @ X and X.T @ y (disp @ compr @ eigvecs).T @ (disp @ compr @ eigvecs): 0.232 --------------------------------- Symfc end -------------------------------- Max drift of force constants: 0.00000000 (zz) 0.00000000 (zz) 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 (zz) 0.00000000 (zz) Force constants are written into "force_constants.hdf5". ---------------------------------------------------------------------------- One of the following run modes may be specified for phonon calculations. - Mesh sampling (MESH, --mesh) - Q-points (QPOINTS, --qpoints) - Band structure (BAND, --band) - Animation (ANIME, --anime) - Modulation (MODULATION, --modulation) - Characters of Irreps (IRREPS, --irreps) - Create displacements (CREATE_DISPLACEMENTS, -d) ---------------------------------------------------------------------------- Summary of calculation was written in "phonopy.yaml". -------------------------[time 2026-01-08 05:14:22]------------------------- _ ___ _ __ __| | / _ \ '_ \ / _` | | __/ | | | (_| | \___|_| |_|\__,_| ---------------------------- ------ calculate fc3 ------- ---------------------------- _ _____ _ __ | |__ ___ _ __ ___|___ / _ __ _ _ | '_ \| '_ \ / _ \| '_ \ / _ \ |_ \| '_ \| | | | | |_) | | | | (_) | | | | (_) |__) | |_) | |_| | | .__/|_| |_|\___/|_| |_|\___/____/| .__/ \__, | |_| |_| |___/ 3.23.0 -------------------------[time 2026-01-08 05:14:23]------------------------- 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 6.992633890000000 0.000000000000000 0.000000000000000 b 0.000000000000000 6.992633890000000 0.000000000000000 c 0.000000000000000 0.000000000000000 4.116984370000000 Atomic positions (fractional): 1 Cl 0.23180875801710 0.76819124198290 0.00000000000000 35.453 2 Cl 0.23180875801710 0.23180875801710 0.00000000000000 35.453 3 Cl 0.76819124198290 0.76819124198290 0.00000000000000 35.453 4 Cl 0.76819124198290 0.23180875801710 0.00000000000000 35.453 5 K 0.50000000000000 0.00000000000000 0.50000000000000 39.098 6 K 0.00000000000000 0.50000000000000 0.50000000000000 39.098 7 Pd 0.00000000000000 0.00000000000000 0.00000000000000 106.420 -------------------------------- supercell --------------------------------- Lattice vectors: a 13.985267779999999 0.000000000000000 0.000000000000000 b 0.000000000000000 13.985267779999999 0.000000000000000 c 0.000000000000000 0.000000000000000 16.467937480000000 Atomic positions (fractional): 1 Cl 0.11590437900855 0.38409562099145 0.00000000000000 35.453 > 1 2 Cl 0.61590437900855 0.38409562099145 0.00000000000000 35.453 > 1 3 Cl 0.11590437900855 0.88409562099145 0.00000000000000 35.453 > 1 4 Cl 0.61590437900855 0.88409562099145 0.00000000000000 35.453 > 1 5 Cl 0.11590437900855 0.38409562099145 0.25000000000000 35.453 > 1 6 Cl 0.61590437900855 0.38409562099145 0.25000000000000 35.453 > 1 7 Cl 0.11590437900855 0.88409562099145 0.25000000000000 35.453 > 1 8 Cl 0.61590437900855 0.88409562099145 0.25000000000000 35.453 > 1 9 Cl 0.11590437900855 0.38409562099145 0.50000000000000 35.453 > 1 10 Cl 0.61590437900855 0.38409562099145 0.50000000000000 35.453 > 1 11 Cl 0.11590437900855 0.88409562099145 0.50000000000000 35.453 > 1 12 Cl 0.61590437900855 0.88409562099145 0.50000000000000 35.453 > 1 13 Cl 0.11590437900855 0.38409562099145 0.75000000000000 35.453 > 1 14 Cl 0.61590437900855 0.38409562099145 0.75000000000000 35.453 > 1 15 Cl 0.11590437900855 0.88409562099145 0.75000000000000 35.453 > 1 16 Cl 0.61590437900855 0.88409562099145 0.75000000000000 35.453 > 1 17 Cl 0.11590437900855 0.11590437900855 0.00000000000000 35.453 > 17 18 Cl 0.61590437900855 0.11590437900855 0.00000000000000 35.453 > 17 19 Cl 0.11590437900855 0.61590437900855 0.00000000000000 35.453 > 17 20 Cl 0.61590437900855 0.61590437900855 0.00000000000000 35.453 > 17 21 Cl 0.11590437900855 0.11590437900855 0.25000000000000 35.453 > 17 22 Cl 0.61590437900855 0.11590437900855 0.25000000000000 35.453 > 17 23 Cl 0.11590437900855 0.61590437900855 0.25000000000000 35.453 > 17 24 Cl 0.61590437900855 0.61590437900855 0.25000000000000 35.453 > 17 25 Cl 0.11590437900855 0.11590437900855 0.50000000000000 35.453 > 17 26 Cl 0.61590437900855 0.11590437900855 0.50000000000000 35.453 > 17 27 Cl 0.11590437900855 0.61590437900855 0.50000000000000 35.453 > 17 28 Cl 0.61590437900855 0.61590437900855 0.50000000000000 35.453 > 17 29 Cl 0.11590437900855 0.11590437900855 0.75000000000000 35.453 > 17 30 Cl 0.61590437900855 0.11590437900855 0.75000000000000 35.453 > 17 31 Cl 0.11590437900855 0.61590437900855 0.75000000000000 35.453 > 17 32 Cl 0.61590437900855 0.61590437900855 0.75000000000000 35.453 > 17 33 Cl 0.38409562099145 0.38409562099145 0.00000000000000 35.453 > 33 34 Cl 0.88409562099145 0.38409562099145 0.00000000000000 35.453 > 33 35 Cl 0.38409562099145 0.88409562099145 0.00000000000000 35.453 > 33 36 Cl 0.88409562099145 0.88409562099145 0.00000000000000 35.453 > 33 37 Cl 0.38409562099145 0.38409562099145 0.25000000000000 35.453 > 33 38 Cl 0.88409562099145 0.38409562099145 0.25000000000000 35.453 > 33 39 Cl 0.38409562099145 0.88409562099145 0.25000000000000 35.453 > 33 40 Cl 0.88409562099145 0.88409562099145 0.25000000000000 35.453 > 33 41 Cl 0.38409562099145 0.38409562099145 0.50000000000000 35.453 > 33 42 Cl 0.88409562099145 0.38409562099145 0.50000000000000 35.453 > 33 43 Cl 0.38409562099145 0.88409562099145 0.50000000000000 35.453 > 33 44 Cl 0.88409562099145 0.88409562099145 0.50000000000000 35.453 > 33 45 Cl 0.38409562099145 0.38409562099145 0.75000000000000 35.453 > 33 46 Cl 0.88409562099145 0.38409562099145 0.75000000000000 35.453 > 33 47 Cl 0.38409562099145 0.88409562099145 0.75000000000000 35.453 > 33 48 Cl 0.88409562099145 0.88409562099145 0.75000000000000 35.453 > 33 49 Cl 0.38409562099145 0.11590437900855 0.00000000000000 35.453 > 49 50 Cl 0.88409562099145 0.11590437900855 0.00000000000000 35.453 > 49 51 Cl 0.38409562099145 0.61590437900855 0.00000000000000 35.453 > 49 52 Cl 0.88409562099145 0.61590437900855 0.00000000000000 35.453 > 49 53 Cl 0.38409562099145 0.11590437900855 0.25000000000000 35.453 > 49 54 Cl 0.88409562099145 0.11590437900855 0.25000000000000 35.453 > 49 55 Cl 0.38409562099145 0.61590437900855 0.25000000000000 35.453 > 49 56 Cl 0.88409562099145 0.61590437900855 0.25000000000000 35.453 > 49 57 Cl 0.38409562099145 0.11590437900855 0.50000000000000 35.453 > 49 58 Cl 0.88409562099145 0.11590437900855 0.50000000000000 35.453 > 49 59 Cl 0.38409562099145 0.61590437900855 0.50000000000000 35.453 > 49 60 Cl 0.88409562099145 0.61590437900855 0.50000000000000 35.453 > 49 61 Cl 0.38409562099145 0.11590437900855 0.75000000000000 35.453 > 49 62 Cl 0.88409562099145 0.11590437900855 0.75000000000000 35.453 > 49 63 Cl 0.38409562099145 0.61590437900855 0.75000000000000 35.453 > 49 64 Cl 0.88409562099145 0.61590437900855 0.75000000000000 35.453 > 49 65 K 0.25000000000000 0.00000000000000 0.12500000000000 39.098 > 65 66 K 0.75000000000000 0.00000000000000 0.12500000000000 39.098 > 65 67 K 0.25000000000000 0.50000000000000 0.12500000000000 39.098 > 65 68 K 0.75000000000000 0.50000000000000 0.12500000000000 39.098 > 65 69 K 0.25000000000000 0.00000000000000 0.37500000000000 39.098 > 65 70 K 0.75000000000000 0.00000000000000 0.37500000000000 39.098 > 65 71 K 0.25000000000000 0.50000000000000 0.37500000000000 39.098 > 65 72 K 0.75000000000000 0.50000000000000 0.37500000000000 39.098 > 65 73 K 0.25000000000000 0.00000000000000 0.62500000000000 39.098 > 65 74 K 0.75000000000000 0.00000000000000 0.62500000000000 39.098 > 65 75 K 0.25000000000000 0.50000000000000 0.62500000000000 39.098 > 65 76 K 0.75000000000000 0.50000000000000 0.62500000000000 39.098 > 65 77 K 0.25000000000000 0.00000000000000 0.87500000000000 39.098 > 65 78 K 0.75000000000000 0.00000000000000 0.87500000000000 39.098 > 65 79 K 0.25000000000000 0.50000000000000 0.87500000000000 39.098 > 65 80 K 0.75000000000000 0.50000000000000 0.87500000000000 39.098 > 65 81 K 0.00000000000000 0.25000000000000 0.12500000000000 39.098 > 81 82 K 0.50000000000000 0.25000000000000 0.12500000000000 39.098 > 81 83 K 0.00000000000000 0.75000000000000 0.12500000000000 39.098 > 81 84 K 0.50000000000000 0.75000000000000 0.12500000000000 39.098 > 81 85 K 0.00000000000000 0.25000000000000 0.37500000000000 39.098 > 81 86 K 0.50000000000000 0.25000000000000 0.37500000000000 39.098 > 81 87 K 0.00000000000000 0.75000000000000 0.37500000000000 39.098 > 81 88 K 0.50000000000000 0.75000000000000 0.37500000000000 39.098 > 81 89 K 0.00000000000000 0.25000000000000 0.62500000000000 39.098 > 81 90 K 0.50000000000000 0.25000000000000 0.62500000000000 39.098 > 81 91 K 0.00000000000000 0.75000000000000 0.62500000000000 39.098 > 81 92 K 0.50000000000000 0.75000000000000 0.62500000000000 39.098 > 81 93 K 0.00000000000000 0.25000000000000 0.87500000000000 39.098 > 81 94 K 0.50000000000000 0.25000000000000 0.87500000000000 39.098 > 81 95 K 0.00000000000000 0.75000000000000 0.87500000000000 39.098 > 81 96 K 0.50000000000000 0.75000000000000 0.87500000000000 39.098 > 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 ---------------------------- 2.9826132 0.0000000 0.0000000 0.0000000 2.9826132 0.0000000 0.0000000 0.0000000 2.4584899 -------------------------- Born effective charges -------------------------- 1 Cl -0.7978702 0.3062701 0.0000000 0.3062701 -0.7978702 0.0000000 0.0000000 0.0000000 -0.6213781 2 Cl -0.7978702 -0.3062701 0.0000000 -0.3062701 -0.7978702 0.0000000 0.0000000 0.0000000 -0.6213781 3 Cl -0.7978702 -0.3062701 0.0000000 -0.3062701 -0.7978702 0.0000000 0.0000000 0.0000000 -0.6213781 4 Cl -0.7978702 0.3062701 0.0000000 0.3062701 -0.7978702 0.0000000 0.0000000 0.0000000 -0.6213781 5 K 1.6105248 0.0000000 0.0000000 0.0000000 0.6603692 0.0000000 0.0000000 0.0000000 1.2821838 6 K 0.6603692 0.0000000 0.0000000 0.0000000 1.6105248 0.0000000 0.0000000 0.0000000 1.2821838 7 Pd 0.9205867 0.0000000 0.0000000 0.0000000 0.9205867 0.0000000 0.0000000 0.0000000 -0.0788551 ---------------------------------------------------------------------------- Sets of supercell forces were read from "FORCES_FC3.xz". Displacement dataset for fc3 was read from "phono3py_mlp_eval_fc3_disp.yaml.xz". ----------------------------- Force constants ------------------------------ Computing fc3[ 1, x, x ] using numpy.linalg.pinv. Displacements (in Angstrom): [ 0.0100 0.0000 0.0000] [-0.0100 0.0000 0.0000] [ 0.0000 0.0000 0.0100] [ 0.0000 0.0000 -0.0100] Computing fc3[ 65, x, x ] using numpy.linalg.pinv. Displacements (in Angstrom): [ 0.0100 0.0000 0.0000] [-0.0100 0.0000 0.0000] [ 0.0000 0.0100 0.0000] [ 0.0000 -0.0100 0.0000] [ 0.0000 0.0000 0.0100] [ 0.0000 0.0000 -0.0100] Computing fc3[ 97, x, x ] using numpy.linalg.pinv. Displacements (in Angstrom): [ 0.0100 0.0000 0.0000] [-0.0100 0.0000 0.0000] [ 0.0000 0.0000 0.0100] [ 0.0000 0.0000 -0.0100] Expanding fc3. Symmetrizing fc3 by traditional approach (N=3). Symmetrizing fc2 by traditional approach (N=3). Max drift of fc3: 0.00000002 (yxx) 0.00000002 (yxx) 0.00000002 (yxx) fc3 was written into "fc3.hdf5". Max drift of fc2: 0.00000000 (xx) 0.00000000 (xx) fc2 was written into "fc2.hdf5". --------------------------- Calculation settings --------------------------- Non-analytical term correction (NAC): True NAC unit conversion factor: 14.39965 BZ integration: Tetrahedron-method Temperatures: 0.0 300.0 Cutoff frequency: 0.01 Frequency conversion factor to THz: 15.63330 ----------- None of ph-ph interaction calculation was performed. ----------- Summary of calculation was written in "phono3py.yaml". -------------------------[time 2026-01-08 05:14:28]------------------------- _ ___ _ __ __| | / _ \ '_ \ / _` | | __/ | | | (_| | \___|_| |_|\__,_| ---------------------------- ------ calculate LTC ------- ---------------------------- _ _____ _ __ | |__ ___ _ __ ___|___ / _ __ _ _ | '_ \| '_ \ / _ \| '_ \ / _ \ |_ \| '_ \| | | | | |_) | | | | (_) | | | | (_) |__) | |_) | |_| | | .__/|_| |_|\___/|_| |_|\___/____/| .__/ \__, | |_| |_| |___/ 3.23.0 -------------------------[time 2026-01-08 05:14:28]------------------------- Compiled with OpenMP support (max 128 threads). Running in phono3py.load mode. Python version 3.14.2 Spglib version 2.6.1 ----------------------------- General settings ----------------------------- Run mode: conductivity-RTA HDF5 data compression filter: gzip Crystal structure was read from "phono3py.yaml". Supercell (dim): [2 2 4] Primitive matrix: [1. 0. 0.] [0. 1. 0.] [0. 0. 1.] Spacegroup: P4/mmm (123) ------------------------------ primitive cell ------------------------------ Lattice vectors: a 6.992633890000000 0.000000000000000 0.000000000000000 b 0.000000000000000 6.992633890000000 0.000000000000000 c 0.000000000000000 0.000000000000000 4.116984370000000 Atomic positions (fractional): 1 Cl 0.23180875801710 0.76819124198290 0.00000000000000 35.453 2 Cl 0.23180875801710 0.23180875801710 0.00000000000000 35.453 3 Cl 0.76819124198290 0.76819124198290 0.00000000000000 35.453 4 Cl 0.76819124198290 0.23180875801710 0.00000000000000 35.453 5 K 0.50000000000000 0.00000000000000 0.50000000000000 39.098 6 K 0.00000000000000 0.50000000000000 0.50000000000000 39.098 7 Pd 0.00000000000000 0.00000000000000 0.00000000000000 106.420 -------------------------------- supercell --------------------------------- Lattice vectors: a 13.985267779999999 0.000000000000000 0.000000000000000 b 0.000000000000000 13.985267779999999 0.000000000000000 c 0.000000000000000 0.000000000000000 16.467937480000000 Atomic positions (fractional): 1 Cl 0.11590437900855 0.38409562099145 0.00000000000000 35.453 > 1 2 Cl 0.61590437900855 0.38409562099145 0.00000000000000 35.453 > 1 3 Cl 0.11590437900855 0.88409562099145 0.00000000000000 35.453 > 1 4 Cl 0.61590437900855 0.88409562099145 0.00000000000000 35.453 > 1 5 Cl 0.11590437900855 0.38409562099145 0.25000000000000 35.453 > 1 6 Cl 0.61590437900855 0.38409562099145 0.25000000000000 35.453 > 1 7 Cl 0.11590437900855 0.88409562099145 0.25000000000000 35.453 > 1 8 Cl 0.61590437900855 0.88409562099145 0.25000000000000 35.453 > 1 9 Cl 0.11590437900855 0.38409562099145 0.50000000000000 35.453 > 1 10 Cl 0.61590437900855 0.38409562099145 0.50000000000000 35.453 > 1 11 Cl 0.11590437900855 0.88409562099145 0.50000000000000 35.453 > 1 12 Cl 0.61590437900855 0.88409562099145 0.50000000000000 35.453 > 1 13 Cl 0.11590437900855 0.38409562099145 0.75000000000000 35.453 > 1 14 Cl 0.61590437900855 0.38409562099145 0.75000000000000 35.453 > 1 15 Cl 0.11590437900855 0.88409562099145 0.75000000000000 35.453 > 1 16 Cl 0.61590437900855 0.88409562099145 0.75000000000000 35.453 > 1 17 Cl 0.11590437900855 0.11590437900855 0.00000000000000 35.453 > 17 18 Cl 0.61590437900855 0.11590437900855 0.00000000000000 35.453 > 17 19 Cl 0.11590437900855 0.61590437900855 0.00000000000000 35.453 > 17 20 Cl 0.61590437900855 0.61590437900855 0.00000000000000 35.453 > 17 21 Cl 0.11590437900855 0.11590437900855 0.25000000000000 35.453 > 17 22 Cl 0.61590437900855 0.11590437900855 0.25000000000000 35.453 > 17 23 Cl 0.11590437900855 0.61590437900855 0.25000000000000 35.453 > 17 24 Cl 0.61590437900855 0.61590437900855 0.25000000000000 35.453 > 17 25 Cl 0.11590437900855 0.11590437900855 0.50000000000000 35.453 > 17 26 Cl 0.61590437900855 0.11590437900855 0.50000000000000 35.453 > 17 27 Cl 0.11590437900855 0.61590437900855 0.50000000000000 35.453 > 17 28 Cl 0.61590437900855 0.61590437900855 0.50000000000000 35.453 > 17 29 Cl 0.11590437900855 0.11590437900855 0.75000000000000 35.453 > 17 30 Cl 0.61590437900855 0.11590437900855 0.75000000000000 35.453 > 17 31 Cl 0.11590437900855 0.61590437900855 0.75000000000000 35.453 > 17 32 Cl 0.61590437900855 0.61590437900855 0.75000000000000 35.453 > 17 33 Cl 0.38409562099145 0.38409562099145 0.00000000000000 35.453 > 33 34 Cl 0.88409562099145 0.38409562099145 0.00000000000000 35.453 > 33 35 Cl 0.38409562099145 0.88409562099145 0.00000000000000 35.453 > 33 36 Cl 0.88409562099145 0.88409562099145 0.00000000000000 35.453 > 33 37 Cl 0.38409562099145 0.38409562099145 0.25000000000000 35.453 > 33 38 Cl 0.88409562099145 0.38409562099145 0.25000000000000 35.453 > 33 39 Cl 0.38409562099145 0.88409562099145 0.25000000000000 35.453 > 33 40 Cl 0.88409562099145 0.88409562099145 0.25000000000000 35.453 > 33 41 Cl 0.38409562099145 0.38409562099145 0.50000000000000 35.453 > 33 42 Cl 0.88409562099145 0.38409562099145 0.50000000000000 35.453 > 33 43 Cl 0.38409562099145 0.88409562099145 0.50000000000000 35.453 > 33 44 Cl 0.88409562099145 0.88409562099145 0.50000000000000 35.453 > 33 45 Cl 0.38409562099145 0.38409562099145 0.75000000000000 35.453 > 33 46 Cl 0.88409562099145 0.38409562099145 0.75000000000000 35.453 > 33 47 Cl 0.38409562099145 0.88409562099145 0.75000000000000 35.453 > 33 48 Cl 0.88409562099145 0.88409562099145 0.75000000000000 35.453 > 33 49 Cl 0.38409562099145 0.11590437900855 0.00000000000000 35.453 > 49 50 Cl 0.88409562099145 0.11590437900855 0.00000000000000 35.453 > 49 51 Cl 0.38409562099145 0.61590437900855 0.00000000000000 35.453 > 49 52 Cl 0.88409562099145 0.61590437900855 0.00000000000000 35.453 > 49 53 Cl 0.38409562099145 0.11590437900855 0.25000000000000 35.453 > 49 54 Cl 0.88409562099145 0.11590437900855 0.25000000000000 35.453 > 49 55 Cl 0.38409562099145 0.61590437900855 0.25000000000000 35.453 > 49 56 Cl 0.88409562099145 0.61590437900855 0.25000000000000 35.453 > 49 57 Cl 0.38409562099145 0.11590437900855 0.50000000000000 35.453 > 49 58 Cl 0.88409562099145 0.11590437900855 0.50000000000000 35.453 > 49 59 Cl 0.38409562099145 0.61590437900855 0.50000000000000 35.453 > 49 60 Cl 0.88409562099145 0.61590437900855 0.50000000000000 35.453 > 49 61 Cl 0.38409562099145 0.11590437900855 0.75000000000000 35.453 > 49 62 Cl 0.88409562099145 0.11590437900855 0.75000000000000 35.453 > 49 63 Cl 0.38409562099145 0.61590437900855 0.75000000000000 35.453 > 49 64 Cl 0.88409562099145 0.61590437900855 0.75000000000000 35.453 > 49 65 K 0.25000000000000 0.00000000000000 0.12500000000000 39.098 > 65 66 K 0.75000000000000 0.00000000000000 0.12500000000000 39.098 > 65 67 K 0.25000000000000 0.50000000000000 0.12500000000000 39.098 > 65 68 K 0.75000000000000 0.50000000000000 0.12500000000000 39.098 > 65 69 K 0.25000000000000 0.00000000000000 0.37500000000000 39.098 > 65 70 K 0.75000000000000 0.00000000000000 0.37500000000000 39.098 > 65 71 K 0.25000000000000 0.50000000000000 0.37500000000000 39.098 > 65 72 K 0.75000000000000 0.50000000000000 0.37500000000000 39.098 > 65 73 K 0.25000000000000 0.00000000000000 0.62500000000000 39.098 > 65 74 K 0.75000000000000 0.00000000000000 0.62500000000000 39.098 > 65 75 K 0.25000000000000 0.50000000000000 0.62500000000000 39.098 > 65 76 K 0.75000000000000 0.50000000000000 0.62500000000000 39.098 > 65 77 K 0.25000000000000 0.00000000000000 0.87500000000000 39.098 > 65 78 K 0.75000000000000 0.00000000000000 0.87500000000000 39.098 > 65 79 K 0.25000000000000 0.50000000000000 0.87500000000000 39.098 > 65 80 K 0.75000000000000 0.50000000000000 0.87500000000000 39.098 > 65 81 K 0.00000000000000 0.25000000000000 0.12500000000000 39.098 > 81 82 K 0.50000000000000 0.25000000000000 0.12500000000000 39.098 > 81 83 K 0.00000000000000 0.75000000000000 0.12500000000000 39.098 > 81 84 K 0.50000000000000 0.75000000000000 0.12500000000000 39.098 > 81 85 K 0.00000000000000 0.25000000000000 0.37500000000000 39.098 > 81 86 K 0.50000000000000 0.25000000000000 0.37500000000000 39.098 > 81 87 K 0.00000000000000 0.75000000000000 0.37500000000000 39.098 > 81 88 K 0.50000000000000 0.75000000000000 0.37500000000000 39.098 > 81 89 K 0.00000000000000 0.25000000000000 0.62500000000000 39.098 > 81 90 K 0.50000000000000 0.25000000000000 0.62500000000000 39.098 > 81 91 K 0.00000000000000 0.75000000000000 0.62500000000000 39.098 > 81 92 K 0.50000000000000 0.75000000000000 0.62500000000000 39.098 > 81 93 K 0.00000000000000 0.25000000000000 0.87500000000000 39.098 > 81 94 K 0.50000000000000 0.25000000000000 0.87500000000000 39.098 > 81 95 K 0.00000000000000 0.75000000000000 0.87500000000000 39.098 > 81 96 K 0.50000000000000 0.75000000000000 0.87500000000000 39.098 > 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 ---------------------------- 2.9826132 0.0000000 0.0000000 0.0000000 2.9826132 0.0000000 0.0000000 0.0000000 2.4584899 -------------------------- Born effective charges -------------------------- 1 Cl -0.7978702 0.3062701 0.0000000 0.3062701 -0.7978702 0.0000000 0.0000000 0.0000000 -0.6213781 2 Cl -0.7978702 -0.3062701 0.0000000 -0.3062701 -0.7978702 0.0000000 0.0000000 0.0000000 -0.6213781 3 Cl -0.7978702 -0.3062701 0.0000000 -0.3062701 -0.7978702 0.0000000 0.0000000 0.0000000 -0.6213781 4 Cl -0.7978702 0.3062701 0.0000000 0.3062701 -0.7978702 0.0000000 0.0000000 0.0000000 -0.6213781 5 K 1.6105248 0.0000000 0.0000000 0.0000000 0.6603692 0.0000000 0.0000000 0.0000000 1.2821838 6 K 0.6603692 0.0000000 0.0000000 0.0000000 1.6105248 0.0000000 0.0000000 0.0000000 1.2821838 7 Pd 0.9205867 0.0000000 0.0000000 0.0000000 0.9205867 0.0000000 0.0000000 0.0000000 -0.0788551 ---------------------------------------------------------------------------- fc3 was read from "fc3.hdf5". fc2 was read from "fc2.hdf5". ----------------------------- Force constants ------------------------------ Max drift of fc3: 0.00000002 (yxx) 0.00000002 (yxx) 0.00000002 (yxx) Max drift of fc2: 0.00000000 (zz) 0.00000000 (zz) --------------------------- Calculation settings --------------------------- Non-analytical term correction (NAC): True NAC unit conversion factor: 14.39965 BZ integration: Tetrahedron-method Temperature: 0.0 10.0 20.0 30.0 40.0 ... 1000.0 Cutoff frequency: 0.01 Frequency conversion factor to THz: 15.63330 Length for sampling mesh generation: 50.00 Generating grid system ... [ 7 7 12 ] fc3-r2q-transformation over three atoms: True --------------------------- Phonon calculations ---------------------------- Use NAC by Gonze et al. (no real space sum in current implementation) PRB 50, 13035(R) (1994), PRB 55, 10355 (1997) G-cutoff distance: 0.71, Number of G-points: 297, Lambda: 0.12 Running harmonic phonon calculations... -------------------- Lattice thermal conductivity (RTA) -------------------- ======================= Grid point 0 (1/70) ======================= q-point: ( 0.00 0.00 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 5.83e-04 5.83e-04 5.83e-04 5.83e-04 1.64e-04 1.64e-04 3.09e-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 2.353 ( 0.000 0.000 0.000) 0.000 2.353 ( 0.000 0.000 0.000) 0.000 2.691 ( 0.000 0.000 0.000) 0.000 2.708 ( 0.000 0.000 0.000) 0.000 2.708 ( 0.000 0.000 0.000) 0.000 3.107 ( 0.000 0.000 0.000) 0.000 3.146 ( 0.000 0.000 0.000) 0.000 3.287 ( 0.000 0.000 0.000) 0.000 3.317 ( 0.000 0.000 0.000) 0.000 3.317 ( 0.000 0.000 0.000) 0.000 4.835 ( 0.000 0.000 0.000) 0.000 5.512 ( 0.000 0.000 0.000) 0.000 5.512 ( 0.000 0.000 0.000) 0.000 5.685 ( 0.000 0.000 0.000) 0.000 8.239 ( 0.000 0.000 0.000) 0.000 9.193 ( 0.000 0.000 0.000) 0.000 10.060 ( 0.000 0.000 0.000) 0.000 10.060 ( 0.000 0.000 0.000) 0.000 ======================= Grid point 1 (2/70) ======================= q-point: ( 0.14 0.00 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 5.83e-04 5.83e-04 5.83e-04 5.83e-04 1.64e-04 1.64e-04 3.09e-04 Number of triplets: 112 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.323 ( 15.856 0.000 0.000) 15.856 0.349 ( 17.135 0.000 0.000) 17.135 0.675 ( 31.756 0.000 0.000) 31.756 2.196 ( -13.252 0.000 0.000) 13.252 2.341 ( -1.094 0.000 0.000) 1.094 2.417 ( -13.704 0.000 0.000) 13.704 2.953 ( 10.210 0.000 0.000) 10.210 2.993 ( 0.821 0.000 0.000) 0.821 3.129 ( 0.207 0.000 0.000) 0.207 3.249 ( 9.838 0.000 0.000) 9.838 3.293 ( 0.541 0.000 0.000) 0.541 3.352 ( 3.895 0.000 0.000) 3.895 3.826 ( -5.794 0.000 0.000) 5.794 4.815 ( -1.872 0.000 0.000) 1.872 5.480 ( -2.967 0.000 0.000) 2.967 5.608 ( -1.340 0.000 0.000) 1.340 5.718 ( 2.312 0.000 0.000) 2.312 8.256 ( 1.633 0.000 0.000) 1.633 9.183 ( -0.869 0.000 0.000) 0.869 10.017 ( -3.998 0.000 0.000) 3.998 10.327 ( 0.382 0.000 0.000) 0.382 ======================= Grid point 2 (3/70) ======================= q-point: ( 0.29 0.00 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 5.83e-04 5.83e-04 5.83e-04 5.83e-04 1.64e-04 1.64e-04 3.09e-04 Number of triplets: 112 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.639 ( 14.556 0.000 0.000) 14.556 0.699 ( 16.977 0.000 0.000) 16.977 1.266 ( 25.139 0.000 0.000) 25.139 1.882 ( -16.521 0.000 0.000) 16.521 2.148 ( -12.311 0.000 0.000) 12.311 2.315 ( -1.336 0.000 0.000) 1.336 3.017 ( 1.407 0.000 0.000) 1.407 3.088 ( 3.311 0.000 0.000) 3.311 3.130 ( -0.027 0.000 0.000) 0.027 3.306 ( 0.641 0.000 0.000) 0.641 3.459 ( 9.495 0.000 0.000) 9.495 3.483 ( 8.011 0.000 0.000) 8.011 3.665 ( -9.364 0.000 0.000) 9.364 4.766 ( -2.717 0.000 0.000) 2.717 5.403 ( -4.109 0.000 0.000) 4.109 5.589 ( -0.495 0.000 0.000) 0.495 5.762 ( 1.783 0.000 0.000) 1.783 8.300 ( 2.403 0.000 0.000) 2.403 9.162 ( -1.073 0.000 0.000) 1.073 9.915 ( -5.363 0.000 0.000) 5.363 10.337 ( 0.462 0.000 0.000) 0.462 ======================= Grid point 3 (4/70) ======================= q-point: ( 0.43 0.00 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 5.83e-04 5.83e-04 5.83e-04 5.83e-04 1.64e-04 1.64e-04 3.09e-04 Number of triplets: 112 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.877 ( 7.204 0.000 0.000) 7.204 1.021 ( 12.809 0.000 0.000) 12.809 1.562 ( -12.853 0.000 0.000) 12.853 1.647 ( 10.532 0.000 0.000) 10.532 1.945 ( -6.226 0.000 0.000) 6.226 2.294 ( -0.586 0.000 0.000) 0.586 3.046 ( 1.195 0.000 0.000) 1.195 3.122 ( 0.557 0.000 0.000) 0.557 3.129 ( -0.019 0.000 0.000) 0.019 3.316 ( 0.275 0.000 0.000) 0.275 3.492 ( -5.821 0.000 0.000) 5.821 3.602 ( 3.873 0.000 0.000) 3.873 3.618 ( 3.973 0.000 0.000) 3.973 4.719 ( -1.407 0.000 0.000) 1.407 5.335 ( -2.031 0.000 0.000) 2.031 5.584 ( -0.047 0.000 0.000) 0.047 5.787 ( 0.644 0.000 0.000) 0.644 8.341 ( 1.240 0.000 0.000) 1.240 9.145 ( -0.474 0.000 0.000) 0.474 9.827 ( -2.561 0.000 0.000) 2.561 10.344 ( 0.201 0.000 0.000) 0.201 ======================= Grid point 8 (5/70) ======================= q-point: ( 0.14 0.14 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 5.83e-04 5.83e-04 5.83e-04 5.83e-04 1.64e-04 1.64e-04 3.09e-04 Number of triplets: 112 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.486 ( 11.532 11.532 0.000) 16.309 0.618 ( 14.063 14.063 0.000) 19.888 0.843 ( 19.572 19.572 0.000) 27.679 2.135 ( -8.846 -8.846 0.000) 12.510 2.243 ( -4.894 -4.894 0.000) 6.922 2.279 ( -10.491 -10.491 0.000) 14.837 2.958 ( -0.107 -0.107 0.000) 0.151 3.055 ( 3.330 3.330 0.000) 4.710 3.239 ( 3.946 3.946 0.000) 5.580 3.256 ( 5.587 5.587 0.000) 7.901 3.300 ( 0.641 0.641 0.000) 0.907 3.332 ( 3.980 3.980 0.000) 5.629 3.877 ( -0.166 -0.166 0.000) 0.235 4.795 ( -1.899 -1.899 0.000) 2.686 5.482 ( -1.418 -1.418 0.000) 2.006 5.606 ( -1.320 -1.320 0.000) 1.867 5.674 ( -0.760 -0.760 0.000) 1.075 8.285 ( 2.100 2.100 0.000) 2.969 9.174 ( -0.859 -0.859 0.000) 1.215 10.041 ( -0.857 -0.857 0.000) 1.212 10.261 ( -2.882 -2.882 0.000) 4.076 ======================= Grid point 9 (6/70) ======================= q-point: ( 0.29 0.14 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 5.83e-04 5.83e-04 5.83e-04 5.83e-04 1.64e-04 1.64e-04 3.09e-04 Number of triplets: 175 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.762 ( 14.741 5.996 0.000) 15.914 0.861 ( 12.125 15.254 0.000) 19.486 1.301 ( 19.671 5.514 0.000) 20.429 1.858 ( -15.721 -2.604 0.000) 15.935 2.063 ( -9.180 -7.190 0.000) 11.660 2.191 ( -1.561 -10.156 0.000) 10.276 2.936 ( -1.806 -10.634 0.000) 10.786 3.104 ( 1.825 6.798 0.000) 7.039 3.243 ( -0.122 9.216 0.000) 9.216 3.313 ( 0.631 0.653 0.000) 0.908 3.458 ( 9.388 -0.103 0.000) 9.389 3.496 ( 9.488 3.506 0.000) 10.115 3.807 ( -5.542 7.998 0.000) 9.730 4.745 ( -2.765 -1.976 0.000) 3.398 5.416 ( -4.242 0.761 0.000) 4.309 5.568 ( -1.405 -1.904 0.000) 2.367 5.698 ( 1.628 -5.283 0.000) 5.528 8.332 ( 2.310 2.643 0.000) 3.510 9.152 ( -1.091 -0.857 0.000) 1.388 9.956 ( -5.802 3.264 0.000) 6.656 10.254 ( 0.981 -7.111 0.000) 7.179 ======================= Grid point 10 (7/70) ======================= q-point: ( 0.43 0.14 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 5.83e-04 5.83e-04 5.83e-04 5.83e-04 1.64e-04 1.64e-04 3.09e-04 Number of triplets: 175 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.055 ( 12.156 3.306 0.000) 12.597 1.099 ( 9.214 17.111 0.000) 19.435 1.498 ( -0.385 -9.500 0.000) 9.508 1.548 ( -12.623 -1.243 0.000) 12.684 1.986 ( 1.490 1.247 0.000) 1.943 2.168 ( -0.598 -10.681 0.000) 10.698 2.899 ( -1.392 -14.573 0.000) 14.639 3.132 ( 0.780 7.382 0.000) 7.423 3.241 ( -0.047 9.283 0.000) 9.283 3.322 ( 0.260 0.550 0.000) 0.608 3.600 ( 3.863 -0.211 0.000) 3.869 3.649 ( 4.425 4.473 0.000) 6.292 3.701 ( -3.573 11.886 0.000) 12.411 4.697 ( -1.437 -2.065 0.000) 2.516 5.343 ( -2.202 0.700 0.000) 2.310 5.551 ( -0.334 -3.086 0.000) 3.104 5.722 ( 0.621 -5.906 0.000) 5.939 8.370 ( 1.151 2.603 0.000) 2.846 9.135 ( -0.501 -0.895 0.000) 1.026 9.859 ( -2.802 2.852 0.000) 3.998 10.271 ( 0.510 -6.605 0.000) 6.625 ======================= Grid point 16 (8/70) ======================= q-point: ( 0.29 0.29 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 5.83e-04 5.83e-04 5.83e-04 5.83e-04 1.64e-04 1.64e-04 3.09e-04 Number of triplets: 112 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.931 ( 10.189 10.189 0.000) 14.410 1.068 ( 6.086 6.086 0.000) 8.607 1.545 ( 14.017 14.017 0.000) 19.823 1.747 ( -9.154 -9.154 0.000) 12.946 1.910 ( -5.582 -5.582 0.000) 7.895 1.996 ( -6.851 -6.851 0.000) 9.688 2.745 ( -7.542 -7.542 0.000) 10.666 3.232 ( 4.833 4.833 0.000) 6.835 3.324 ( 0.715 0.715 0.000) 1.011 3.431 ( 4.672 4.672 0.000) 6.607 3.470 ( 4.363 4.363 0.000) 6.170 3.621 ( 7.728 7.728 0.000) 10.929 3.907 ( 1.848 1.848 0.000) 2.614 4.692 ( -2.903 -2.903 0.000) 4.106 5.409 ( -1.836 -1.836 0.000) 2.596 5.517 ( -2.966 -2.966 0.000) 4.195 5.603 ( -2.793 -2.793 0.000) 3.950 8.389 ( 2.695 2.695 0.000) 3.811 9.131 ( -1.084 -1.084 0.000) 1.533 10.000 ( -1.010 -1.010 0.000) 1.429 10.114 ( -3.872 -3.872 0.000) 5.476 ======================= Grid point 17 (9/70) ======================= q-point: ( 0.43 0.29 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 5.83e-04 5.83e-04 5.83e-04 5.83e-04 1.64e-04 1.64e-04 3.09e-04 Number of triplets: 175 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.156 ( 10.447 6.470 0.000) 12.288 1.179 ( 4.274 -8.143 0.000) 9.197 1.515 ( -11.168 -1.991 0.000) 11.344 1.615 ( -3.740 18.628 0.000) 19.000 1.920 ( -1.436 -12.489 0.000) 12.572 1.972 ( 7.030 -1.895 0.000) 7.281 2.630 ( -3.437 -11.095 0.000) 11.615 3.295 ( 1.464 7.222 0.000) 7.369 3.335 ( 0.320 0.685 0.000) 0.756 3.444 ( -0.072 9.378 0.000) 9.379 3.595 ( 3.829 -0.281 0.000) 3.839 3.756 ( 4.107 6.093 0.000) 7.348 3.910 ( -0.607 7.459 0.000) 7.483 4.642 ( -1.528 -3.067 0.000) 3.426 5.358 ( -2.018 0.672 0.000) 2.127 5.470 ( -1.177 -4.394 0.000) 4.548 5.580 ( -0.222 -7.032 0.000) 7.036 8.432 ( 1.196 3.011 0.000) 3.240 9.114 ( -0.504 -1.032 0.000) 1.149 9.926 ( -3.042 3.168 0.000) 4.393 10.110 ( 0.766 -8.154 0.000) 8.190 ======================= Grid point 24 (10/70) ======================= q-point: ( 0.43 0.43 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 5.83e-04 5.83e-04 5.83e-04 5.83e-04 1.64e-04 1.64e-04 3.09e-04 Number of triplets: 112 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.044 ( -3.698 -3.698 0.000) 5.229 1.309 ( 7.932 7.932 0.000) 11.218 1.459 ( -4.090 -4.090 0.000) 5.784 1.705 ( -6.918 -6.918 0.000) 9.784 1.936 ( 4.068 4.068 0.000) 5.752 1.937 ( 4.890 4.890 0.000) 6.916 2.455 ( -5.486 -5.486 0.000) 7.758 3.346 ( 0.308 0.308 0.000) 0.435 3.396 ( 2.451 2.451 0.000) 3.466 3.585 ( 2.285 2.285 0.000) 3.231 3.593 ( 1.556 1.556 0.000) 2.200 3.865 ( 3.448 3.448 0.000) 4.876 4.003 ( 1.987 1.987 0.000) 2.810 4.589 ( -1.637 -1.637 0.000) 2.316 5.367 ( 0.093 0.093 0.000) 0.132 5.396 ( -2.158 -2.158 0.000) 3.052 5.471 ( -2.950 -2.950 0.000) 4.172 8.479 ( 1.336 1.336 0.000) 1.890 9.098 ( -0.439 -0.439 0.000) 0.620 9.969 ( -0.430 -0.430 0.000) 0.608 9.985 ( -1.933 -1.933 0.000) 2.734 ======================= Grid point 49 (11/70) ======================= q-point: ( 0.00 0.00 0.08) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 5.83e-04 5.83e-04 5.83e-04 5.83e-04 1.64e-04 1.64e-04 3.09e-04 Number of triplets: 60 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.342 ( 0.000 0.000 16.619) 16.619 0.342 ( 0.000 0.000 16.619) 16.619 0.607 ( -0.000 -0.000 28.876) 28.876 2.335 ( 0.000 0.000 -2.050) 2.050 2.335 ( 0.000 0.000 -2.050) 2.050 2.685 ( 0.000 0.000 -0.547) 0.547 2.712 ( 0.000 -0.000 0.386) 0.386 2.712 ( -0.000 -0.000 0.386) 0.386 3.129 ( -0.000 0.000 2.094) 2.094 3.324 ( 0.000 0.000 3.478) 3.478 3.327 ( 0.000 0.000 1.165) 1.165 3.327 ( 0.000 0.000 1.165) 1.165 3.624 ( 0.000 0.000 2.563) 2.563 5.502 ( -0.000 0.000 -1.002) 1.002 5.502 ( 0.000 0.000 -1.002) 1.002 5.613 ( 0.000 0.000 -2.082) 2.082 5.685 ( -0.000 0.000 0.061) 0.061 8.238 ( 0.000 0.000 -0.138) 0.138 9.189 ( 0.000 0.000 -0.404) 0.404 10.054 ( 0.000 -0.000 -0.614) 0.614 10.054 ( -0.000 0.000 -0.614) 0.614 ======================= Grid point 50 (12/70) ======================= q-point: ( 0.14 0.00 0.08) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 5.83e-04 5.83e-04 5.83e-04 5.83e-04 1.64e-04 1.64e-04 3.09e-04 Number of triplets: 168 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.461 ( 10.121 0.000 11.382) 15.231 0.516 ( 12.092 0.000 12.298) 17.247 0.875 ( 22.335 0.000 17.576) 28.421 2.201 ( -11.557 0.000 -0.015) 11.557 2.293 ( -4.952 0.000 -3.660) 6.158 2.464 ( -9.080 0.000 3.233) 9.638 2.878 ( 8.114 0.000 -5.506) 9.806 2.944 ( 10.450 0.000 -0.903) 10.489 3.189 ( -0.686 0.000 3.523) 3.589 3.262 ( 4.525 0.000 0.810) 4.597 3.307 ( -0.146 0.000 1.020) 1.031 3.379 ( 3.847 0.000 3.010) 4.885 3.754 ( 4.136 0.000 -1.486) 4.395 5.128 ( -19.766 0.000 15.825) 25.321 5.470 ( -2.950 0.000 -0.984) 3.110 5.586 ( -0.666 0.000 -2.313) 2.406 5.697 ( 1.179 0.000 -1.475) 1.889 8.255 ( 1.627 0.000 -0.144) 1.633 9.174 ( -0.984 0.000 -0.683) 1.198 10.011 ( -3.952 0.000 -0.566) 3.992 10.213 ( 6.816 0.000 -6.683) 9.546 ======================= Grid point 51 (13/70) ======================= q-point: ( 0.29 0.00 0.08) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 5.83e-04 5.83e-04 5.83e-04 5.83e-04 1.64e-04 1.64e-04 3.09e-04 Number of triplets: 168 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.698 ( 11.983 0.000 5.539) 13.201 0.789 ( 14.412 0.000 7.814) 16.394 1.335 ( 19.070 0.000 6.532) 20.158 1.937 ( -12.219 0.000 4.953) 13.185 2.122 ( -10.033 0.000 -2.019) 10.234 2.354 ( -2.802 0.000 3.165) 4.227 2.983 ( 3.182 0.000 -2.868) 4.284 3.093 ( 3.955 0.000 0.427) 3.978 3.132 ( -2.490 0.000 0.313) 2.509 3.317 ( 0.889 0.000 0.547) 1.044 3.440 ( 8.412 0.000 -0.515) 8.428 3.492 ( 6.881 0.000 1.425) 7.027 3.732 ( -4.583 0.000 4.988) 6.774 4.862 ( -7.988 0.000 7.879) 11.220 5.394 ( -4.076 0.000 -0.931) 4.181 5.577 ( -0.187 0.000 -1.196) 1.211 5.722 ( 1.134 0.000 -3.437) 3.619 8.298 ( 2.390 0.000 -0.163) 2.396 9.153 ( -0.989 0.000 -0.774) 1.256 9.910 ( -5.298 0.000 -0.450) 5.317 10.294 ( 2.135 0.000 -3.627) 4.209 ======================= Grid point 52 (14/70) ======================= q-point: ( 0.43 0.00 0.08) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 5.83e-04 5.83e-04 5.83e-04 5.83e-04 1.64e-04 1.64e-04 3.09e-04 Number of triplets: 168 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.899 ( 6.131 0.000 2.158) 6.500 1.083 ( 12.957 0.000 5.357) 14.020 1.449 ( -7.794 0.000 -3.968) 8.746 1.861 ( 4.269 0.000 13.763) 14.410 1.950 ( -5.342 0.000 0.611) 5.377 2.318 ( -0.869 0.000 2.084) 2.258 3.027 ( 1.128 0.000 -1.748) 2.080 3.093 ( -1.211 0.000 -3.030) 3.263 3.133 ( 0.658 0.000 1.197) 1.366 3.332 ( 0.441 0.000 1.078) 1.165 3.525 ( -0.397 0.000 3.305) 3.329 3.612 ( 3.627 0.000 -0.202) 3.632 3.670 ( 0.083 0.000 5.567) 5.567 4.758 ( -2.474 0.000 3.567) 4.341 5.326 ( -2.009 0.000 -0.867) 2.188 5.576 ( 0.013 0.000 -0.746) 0.747 5.739 ( 0.432 0.000 -4.432) 4.453 8.339 ( 1.231 0.000 -0.187) 1.245 9.138 ( -0.424 0.000 -0.669) 0.792 9.824 ( -2.529 0.000 -0.346) 2.552 10.320 ( 0.574 0.000 -2.232) 2.304 ======================= Grid point 57 (15/70) ======================= q-point: ( 0.14 0.14 0.08) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 5.83e-04 5.83e-04 5.83e-04 5.83e-04 1.64e-04 1.64e-04 3.09e-04 Number of triplets: 168 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.588 ( 9.974 9.974 8.615) 16.528 0.701 ( 12.132 12.132 7.595) 18.763 1.011 ( 14.626 14.626 14.890) 25.486 2.104 ( -8.839 -8.839 -2.449) 12.738 2.258 ( -3.791 -3.791 0.908) 5.438 2.326 ( -9.354 -9.354 3.866) 13.781 2.963 ( 0.858 0.858 0.404) 1.279 2.973 ( 5.112 5.112 -5.334) 8.984 3.263 ( 1.689 1.689 0.463) 2.433 3.280 ( 5.655 5.655 1.986) 8.240 3.328 ( 3.126 3.126 -0.107) 4.422 3.356 ( 1.324 1.324 5.199) 5.525 3.833 ( 3.370 3.370 -1.647) 5.042 4.989 ( -9.741 -9.741 12.934) 18.896 5.473 ( -1.360 -1.360 -0.894) 2.122 5.569 ( -1.241 -1.241 -3.288) 3.727 5.668 ( -1.013 -1.013 -0.546) 1.533 8.280 ( 2.051 2.051 -0.418) 2.931 9.164 ( -0.865 -0.865 -0.801) 1.462 10.035 ( -0.868 -0.868 -0.630) 1.380 10.190 ( -0.215 -0.215 -5.153) 5.162 ======================= Grid point 58 (16/70) ======================= q-point: ( 0.29 0.14 0.08) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 5.83e-04 5.83e-04 5.83e-04 5.83e-04 1.64e-04 1.64e-04 3.09e-04 Number of triplets: 294 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.834 ( 13.275 7.091 5.805) 16.131 0.916 ( 10.320 13.045 5.444) 17.502 1.368 ( 14.647 5.031 6.442) 16.773 1.898 ( -9.254 -3.860 3.262) 10.544 2.070 ( -10.426 -4.482 1.327) 11.426 2.236 ( -2.147 -9.747 3.794) 10.677 2.951 ( -1.722 -9.617 1.548) 9.891 3.044 ( 2.334 4.312 -4.674) 6.774 3.251 ( -0.767 8.863 0.065) 8.896 3.356 ( 0.924 4.131 3.010) 5.194 3.462 ( 9.300 1.785 0.406) 9.479 3.501 ( 8.966 1.257 1.025) 9.112 3.825 ( -3.616 6.148 1.982) 7.403 4.820 ( -6.356 -3.715 6.354) 9.725 5.406 ( -4.255 0.820 -0.980) 4.443 5.551 ( -0.587 -2.485 -1.688) 3.061 5.670 ( 0.653 -4.315 -2.401) 4.981 8.327 ( 2.370 2.483 -0.394) 3.455 9.144 ( -1.004 -0.844 -0.785) 1.529 9.949 ( -5.699 3.142 -0.645) 6.540 10.221 ( 2.020 -6.325 -2.800) 7.206 ======================= Grid point 59 (17/70) ======================= q-point: ( 0.43 0.14 0.08) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 5.83e-04 5.83e-04 5.83e-04 5.83e-04 1.64e-04 1.64e-04 3.09e-04 Number of triplets: 294 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.085 ( 8.651 9.897 1.774) 13.264 1.137 ( 11.466 8.799 4.128) 15.031 1.405 ( -8.995 -1.923 -1.472) 9.316 1.767 ( -5.304 -5.504 13.314) 15.353 1.994 ( 3.298 0.913 1.264) 3.648 2.202 ( -1.092 -9.818 3.046) 10.338 2.912 ( -1.512 -13.224 1.435) 13.387 3.077 ( 0.848 4.047 -4.503) 6.113 3.239 ( -0.342 9.476 -0.580) 9.500 3.371 ( 0.403 3.753 3.653) 5.252 3.620 ( 5.799 2.744 1.138) 6.515 3.646 ( 4.169 2.352 0.197) 4.791 3.729 ( -4.815 8.159 3.150) 9.984 4.731 ( -2.270 -2.569 3.070) 4.602 5.334 ( -2.158 0.695 -0.882) 2.432 5.544 ( -0.163 -3.066 -0.724) 3.154 5.681 ( 0.342 -5.197 -3.706) 6.392 8.367 ( 1.171 2.482 -0.331) 2.764 9.128 ( -0.450 -0.889 -0.669) 1.200 9.854 ( -2.749 2.741 -0.468) 3.910 10.251 ( 0.753 -6.280 -1.889) 6.601 ======================= Grid point 65 (18/70) ======================= q-point: ( 0.29 0.29 0.08) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 5.83e-04 5.83e-04 5.83e-04 5.83e-04 1.64e-04 1.64e-04 3.09e-04 Number of triplets: 168 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.009 ( 10.039 10.039 6.451) 15.594 1.107 ( 5.536 5.536 3.846) 8.723 1.588 ( 12.227 12.227 4.277) 17.812 1.793 ( -4.641 -4.641 3.479) 7.428 1.950 ( -7.921 -7.921 4.445) 12.051 2.044 ( -6.350 -6.350 4.550) 10.067 2.772 ( -7.341 -7.341 2.662) 10.718 3.118 ( 2.680 2.680 -7.557) 8.455 3.420 ( 4.321 4.321 0.724) 6.153 3.441 ( 3.244 3.244 5.383) 7.073 3.502 ( 4.599 4.599 2.907) 7.124 3.597 ( 7.536 7.536 -2.384) 10.920 3.904 ( 1.074 1.074 0.190) 1.531 4.732 ( -4.303 -4.303 3.610) 7.076 5.403 ( -1.754 -1.754 -0.617) 2.556 5.491 ( -2.537 -2.537 -2.320) 4.272 5.589 ( -2.862 -2.862 -1.247) 4.236 8.383 ( 2.697 2.697 -0.542) 3.852 9.123 ( -1.028 -1.028 -0.742) 1.633 9.993 ( -1.042 -1.042 -0.714) 1.637 10.095 ( -3.380 -3.380 -1.756) 5.092 ======================= Grid point 66 (19/70) ======================= q-point: ( 0.43 0.29 0.08) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 5.83e-04 5.83e-04 5.83e-04 5.83e-04 1.64e-04 1.64e-04 3.09e-04 Number of triplets: 294 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.177 ( 3.953 -1.183 2.773) 4.971 1.237 ( 7.648 4.172 5.068) 10.079 1.607 ( -2.979 13.852 4.042) 14.734 1.682 ( -9.316 0.528 9.708) 13.465 1.951 ( 3.030 -8.501 2.278) 9.308 1.997 ( 2.954 -5.272 3.446) 6.956 2.658 ( -3.425 -10.821 2.796) 11.689 3.154 ( 0.890 2.968 -8.455) 9.004 3.452 ( 0.194 9.957 0.317) 9.964 3.466 ( 0.568 4.863 7.122) 8.643 3.633 ( 4.771 -0.228 3.315) 5.814 3.731 ( 4.068 5.638 -2.380) 7.349 3.886 ( -1.718 5.315 -1.723) 5.846 4.664 ( -1.912 -3.536 2.098) 4.535 5.350 ( -2.067 0.838 -0.755) 2.355 5.463 ( -0.571 -4.401 -0.695) 4.492 5.556 ( -0.592 -6.179 -2.108) 6.555 8.426 ( 1.223 2.970 -0.501) 3.251 9.107 ( -0.468 -1.019 -0.659) 1.301 9.918 ( -2.986 3.062 -0.697) 4.333 10.096 ( 0.844 -7.863 -1.267) 8.009 ======================= Grid point 73 (20/70) ======================= q-point: ( 0.43 0.43 0.08) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 5.83e-04 5.83e-04 5.83e-04 5.83e-04 1.64e-04 1.64e-04 3.09e-04 Number of triplets: 168 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.122 ( -1.726 -1.726 7.550) 7.935 1.392 ( 8.585 8.585 6.699) 13.866 1.579 ( -4.665 -4.665 10.521) 12.418 1.740 ( -7.156 -7.156 3.292) 10.642 1.945 ( 4.426 4.426 1.210) 6.375 1.955 ( 4.147 4.147 2.439) 6.351 2.485 ( -5.482 -5.482 2.916) 8.282 3.193 ( 0.945 0.945 -9.564) 9.657 3.530 ( 1.590 1.590 7.721) 8.041 3.615 ( 3.238 3.238 2.260) 5.106 3.633 ( 1.675 1.675 3.649) 4.351 3.836 ( 3.382 3.382 -2.897) 5.591 3.936 ( 0.294 0.294 -5.973) 5.988 4.607 ( -1.667 -1.667 1.700) 2.906 5.364 ( 0.165 0.165 -0.306) 0.385 5.390 ( -1.758 -1.758 -0.487) 2.533 5.458 ( -2.923 -2.923 -1.228) 4.313 8.474 ( 1.350 1.350 -0.512) 1.976 9.091 ( -0.431 -0.431 -0.645) 0.887 9.960 ( -0.450 -0.450 -0.828) 1.044 9.975 ( -1.859 -1.859 -0.915) 2.783 ======================= Grid point 98 (21/70) ======================= q-point: ( 0.00 0.00 0.17) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 5.83e-04 5.83e-04 5.83e-04 5.83e-04 1.64e-04 1.64e-04 3.09e-04 Number of triplets: 70 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.667 ( -0.000 -0.000 15.266) 15.266 0.667 ( 0.000 0.000 15.266) 15.266 1.147 ( 0.000 0.000 24.062) 24.062 2.258 ( -0.000 -0.000 -5.758) 5.758 2.258 ( 0.000 0.000 -5.758) 5.758 2.670 ( -0.000 0.000 -0.962) 0.962 2.721 ( 0.000 0.000 0.289) 0.289 2.721 ( 0.000 0.000 0.289) 0.289 3.183 ( -0.000 0.000 2.961) 2.961 3.374 ( 0.000 0.000 3.605) 3.605 3.374 ( 0.000 0.000 3.605) 3.605 3.419 ( 0.000 0.000 5.640) 5.640 3.708 ( -0.000 -0.000 5.990) 5.990 5.473 ( 0.000 0.000 -1.776) 1.776 5.473 ( 0.000 0.000 -1.776) 1.776 5.548 ( -0.000 -0.000 -4.363) 4.363 5.689 ( -0.000 0.000 0.382) 0.382 8.234 ( -0.000 -0.000 -0.243) 0.243 9.177 ( -0.000 0.000 -0.681) 0.681 10.037 ( 0.000 0.000 -1.025) 1.025 10.037 ( 0.000 0.000 -1.025) 1.025 ======================= Grid point 99 (22/70) ======================= q-point: ( 0.14 0.00 0.17) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 5.83e-04 5.83e-04 5.83e-04 5.83e-04 1.64e-04 1.64e-04 3.09e-04 Number of triplets: 172 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.717 ( 4.769 0.000 13.124) 13.964 0.778 ( 8.766 0.000 13.251) 15.888 1.270 ( 11.135 0.000 19.274) 22.259 2.177 ( -6.933 0.000 -2.717) 7.446 2.203 ( -5.036 0.000 -5.329) 7.332 2.522 ( -6.631 0.000 2.215) 6.991 2.804 ( 6.265 0.000 -2.316) 6.680 2.915 ( 10.623 0.000 -2.008) 10.811 3.267 ( 5.987 0.000 3.340) 6.856 3.288 ( -4.692 0.000 2.946) 5.540 3.339 ( -1.841 0.000 2.554) 3.148 3.473 ( 3.800 0.000 5.903) 7.021 3.789 ( 4.958 0.000 4.351) 6.596 5.315 ( -15.309 0.000 3.871) 15.791 5.442 ( -2.893 0.000 -1.736) 3.374 5.516 ( 0.336 0.000 -4.178) 4.191 5.678 ( -0.934 0.000 -0.329) 0.990 8.251 ( 1.610 0.000 -0.253) 1.630 9.160 ( -1.280 0.000 -0.674) 1.447 9.995 ( -3.828 0.000 -0.946) 3.944 10.115 ( 5.727 0.000 -3.351) 6.635 ======================= Grid point 100 (23/70) ======================= q-point: ( 0.29 0.00 0.17) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 5.83e-04 5.83e-04 5.83e-04 5.83e-04 1.64e-04 1.64e-04 3.09e-04 Number of triplets: 172 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.844 ( 6.961 0.000 8.374) 10.889 0.975 ( 10.358 0.000 10.011) 14.405 1.495 ( 6.407 0.000 7.971) 10.226 2.057 ( -1.658 0.000 6.208) 6.426 2.079 ( -6.385 0.000 -2.232) 6.764 2.414 ( -4.070 0.000 2.248) 4.650 2.917 ( 4.345 0.000 -3.349) 5.486 3.100 ( 6.622 0.000 -0.239) 6.627 3.154 ( -6.264 0.000 2.216) 6.644 3.316 ( -0.218 0.000 -0.027) 0.220 3.454 ( 9.234 0.000 1.619) 9.375 3.560 ( 4.541 0.000 5.157) 6.871 3.838 ( -0.583 0.000 5.439) 5.471 5.011 ( -12.346 0.000 5.644) 13.575 5.367 ( -3.972 0.000 -1.621) 4.291 5.535 ( 1.198 0.000 -3.015) 3.244 5.655 ( -1.221 0.000 -2.436) 2.725 8.294 ( 2.355 0.000 -0.287) 2.372 9.136 ( -0.995 0.000 -0.827) 1.294 9.898 ( -5.127 0.000 -0.756) 5.183 10.215 ( 3.618 0.000 -3.825) 5.265 ======================= Grid point 101 (24/70) ======================= q-point: ( 0.43 0.00 0.17) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 5.83e-04 5.83e-04 5.83e-04 5.83e-04 1.64e-04 1.64e-04 3.09e-04 Number of triplets: 172 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.964 ( 3.667 0.000 4.168) 5.551 1.202 ( 11.745 0.000 5.965) 13.173 1.435 ( -9.648 0.000 2.167) 9.888 1.973 ( -3.176 0.000 1.647) 3.577 2.142 ( 5.691 0.000 12.958) 14.153 2.356 ( -1.487 0.000 1.103) 1.851 2.981 ( 2.148 0.000 -2.685) 3.438 3.040 ( -4.312 0.000 -1.265) 4.493 3.176 ( 1.369 0.000 3.118) 3.405 3.326 ( 0.666 0.000 -2.265) 2.361 3.610 ( 5.187 0.000 4.568) 6.912 3.639 ( 2.432 0.000 3.322) 4.117 3.788 ( -2.977 0.000 5.554) 6.301 4.842 ( -4.162 0.000 3.968) 5.751 5.301 ( -1.943 0.000 -1.491) 2.449 5.557 ( 0.724 0.000 -1.203) 1.404 5.633 ( -0.703 0.000 -5.106) 5.154 8.334 ( 1.207 0.000 -0.330) 1.252 9.122 ( -0.369 0.000 -0.834) 0.912 9.814 ( -2.443 0.000 -0.585) 2.512 10.262 ( 1.120 0.000 -3.227) 3.416 ======================= Grid point 106 (25/70) ======================= q-point: ( 0.14 0.14 0.17) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 5.83e-04 5.83e-04 5.83e-04 5.83e-04 1.64e-04 1.64e-04 3.09e-04 Number of triplets: 172 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.793 ( 6.478 6.478 11.108) 14.398 0.893 ( 8.951 8.951 10.640) 16.536 1.353 ( 8.286 8.286 16.941) 20.598 2.047 ( -7.365 -7.365 -3.074) 10.860 2.251 ( -0.714 -0.714 -2.179) 2.401 2.410 ( -7.350 -7.350 4.053) 11.157 2.879 ( 4.327 4.327 -3.900) 7.256 2.968 ( 3.686 3.686 -0.249) 5.219 3.271 ( -1.297 -1.297 1.068) 2.123 3.307 ( 2.965 2.965 0.712) 4.253 3.360 ( 3.114 3.114 3.356) 5.537 3.482 ( 2.244 2.244 6.983) 7.670 3.851 ( 3.996 3.996 3.286) 6.537 5.181 ( -11.148 -11.148 5.456) 16.684 5.446 ( -1.269 -1.269 -1.746) 2.503 5.489 ( -0.981 -0.981 -4.150) 4.375 5.658 ( -1.566 -1.566 -0.309) 2.237 8.271 ( 1.862 1.862 -0.430) 2.668 9.147 ( -1.032 -1.032 -0.763) 1.648 10.017 ( -0.898 -0.898 -1.058) 1.653 10.099 ( 0.747 0.747 -3.648) 3.798 ======================= Grid point 107 (26/70) ======================= q-point: ( 0.29 0.14 0.17) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 5.83e-04 5.83e-04 5.83e-04 5.83e-04 1.64e-04 1.64e-04 3.09e-04 Number of triplets: 295 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.961 ( 9.244 8.179 6.645) 14.017 1.066 ( 7.978 8.610 8.665) 14.590 1.530 ( 4.146 4.616 8.252) 10.324 1.952 ( 0.818 -6.012 1.657) 6.290 2.138 ( -8.119 1.537 5.052) 9.685 2.317 ( -2.530 -8.046 3.689) 9.206 2.945 ( 2.219 1.162 -4.667) 5.296 3.000 ( -0.836 -6.876 3.010) 7.552 3.236 ( -1.688 5.580 -1.072) 5.927 3.367 ( 3.018 6.422 -1.863) 7.336 3.496 ( 8.574 2.961 2.617) 9.441 3.567 ( 5.430 0.676 5.650) 7.865 3.887 ( -1.036 3.623 4.004) 5.498 4.947 ( -10.106 -5.723 5.106) 12.687 5.377 ( -4.102 0.839 -1.740) 4.534 5.501 ( 1.224 -3.079 -2.979) 4.455 5.623 ( -1.697 -2.713 -1.699) 3.623 8.318 ( 2.415 2.152 -0.520) 3.276 9.126 ( -0.968 -0.887 -0.878) 1.580 9.931 ( -5.443 2.818 -1.035) 6.216 10.157 ( 3.102 -5.152 -3.233) 6.828 ======================= Grid point 108 (27/70) ======================= q-point: ( 0.43 0.14 0.17) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 5.83e-04 5.83e-04 5.83e-04 5.83e-04 1.64e-04 1.64e-04 3.09e-04 Number of triplets: 295 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.123 ( 5.051 11.746 2.202) 12.974 1.239 ( 9.087 3.403 5.620) 11.213 1.452 ( -8.425 3.924 4.961) 10.535 1.955 ( -3.963 -2.036 3.345) 5.571 2.121 ( 6.429 -2.049 12.249) 13.985 2.272 ( -1.946 -7.043 3.331) 8.030 2.958 ( -1.763 -8.657 2.520) 9.187 2.977 ( 0.587 -1.405 -4.395) 4.652 3.211 ( -0.669 7.128 -1.711) 7.361 3.413 ( 1.191 7.679 -0.809) 7.813 3.647 ( 4.108 1.604 3.276) 5.494 3.683 ( 6.501 3.080 2.845) 7.736 3.816 ( -5.382 3.090 4.709) 7.791 4.804 ( -3.625 -3.484 3.550) 6.155 5.309 ( -2.008 0.750 -1.437) 2.581 5.525 ( 0.822 -3.021 -1.181) 3.346 5.594 ( -0.964 -3.538 -4.125) 5.519 8.358 ( 1.197 2.215 -0.507) 2.568 9.111 ( -0.386 -0.910 -0.862) 1.312 9.841 ( -2.619 2.457 -0.776) 3.674 10.202 ( 1.113 -5.579 -2.810) 6.346 ======================= Grid point 114 (28/70) ======================= q-point: ( 0.29 0.29 0.17) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 5.83e-04 5.83e-04 5.83e-04 5.83e-04 1.64e-04 1.64e-04 3.09e-04 Number of triplets: 172 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.138 ( 9.337 9.337 5.586) 14.338 1.221 ( 5.267 5.267 7.117) 10.302 1.699 ( 7.373 7.373 5.595) 11.833 1.854 ( -0.236 -0.236 2.576) 2.598 2.095 ( -7.759 -7.759 9.102) 14.256 2.169 ( -3.232 -3.232 7.413) 8.709 2.854 ( -6.713 -6.713 5.403) 10.924 2.958 ( 0.524 0.524 -7.865) 7.900 3.359 ( 4.810 4.810 -4.965) 8.421 3.524 ( 6.930 6.930 -4.345) 10.721 3.574 ( 5.033 5.033 3.408) 7.892 3.596 ( 3.004 3.004 8.194) 9.229 3.931 ( -0.186 -0.186 2.475) 2.488 4.814 ( -6.372 -6.372 3.781) 9.772 5.382 ( -1.534 -1.534 -1.448) 2.608 5.438 ( -1.504 -1.504 -2.490) 3.275 5.561 ( -3.083 -3.083 -1.260) 4.539 8.370 ( 2.655 2.655 -0.738) 3.826 9.105 ( -0.986 -0.986 -0.929) 1.675 9.973 ( -1.121 -1.121 -1.196) 1.986 10.051 ( -2.543 -2.543 -2.412) 4.330 ======================= Grid point 115 (29/70) ======================= q-point: ( 0.43 0.29 0.17) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 5.83e-04 5.83e-04 5.83e-04 5.83e-04 1.64e-04 1.64e-04 3.09e-04 Number of triplets: 295 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.286 ( 2.933 3.042 7.420) 8.539 1.329 ( 5.902 7.363 3.421) 10.038 1.679 ( -2.768 14.996 3.597) 15.668 1.883 ( -5.582 -4.803 5.455) 9.165 2.047 ( 6.110 -5.660 9.529) 12.656 2.134 ( -0.855 -4.538 10.140) 11.142 2.744 ( -3.415 -10.255 5.718) 12.228 2.968 ( 0.361 0.121 -9.672) 9.679 3.409 ( 0.716 10.632 -4.854) 11.710 3.590 ( 0.903 8.422 1.563) 8.614 3.684 ( 4.061 2.019 1.767) 4.867 3.711 ( 6.148 0.338 3.322) 6.997 3.876 ( -4.470 1.119 1.115) 4.740 4.718 ( -2.523 -4.236 2.938) 5.740 5.330 ( -1.955 1.189 -1.212) 2.590 5.446 ( 0.986 -4.203 -0.921) 4.414 5.508 ( -1.850 -4.452 -2.276) 5.331 8.413 ( 1.262 2.860 -0.742) 3.213 9.090 ( -0.420 -1.028 -0.910) 1.435 9.899 ( -2.843 2.777 -1.148) 4.136 10.062 ( 0.957 -7.190 -2.001) 7.524 ======================= Grid point 122 (30/70) ======================= q-point: ( 0.43 0.43 0.17) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 5.83e-04 5.83e-04 5.83e-04 5.83e-04 1.64e-04 1.64e-04 3.09e-04 Number of triplets: 172 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.333 ( 1.734 1.734 12.630) 12.866 1.500 ( 7.940 7.940 2.746) 11.560 1.780 ( -5.146 -5.146 6.159) 9.534 1.799 ( -3.698 -3.698 1.263) 5.380 2.041 ( 5.132 5.132 10.495) 12.759 2.093 ( 0.677 0.677 12.083) 12.121 2.571 ( -5.773 -5.773 5.529) 9.860 2.975 ( 0.284 0.284 -11.936) 11.943 3.599 ( 6.413 6.413 -6.226) 11.001 3.694 ( 1.403 1.403 8.256) 8.491 3.721 ( 1.966 1.966 4.428) 5.229 3.749 ( 3.164 3.164 -5.589) 7.159 3.836 ( -4.395 -4.395 -1.181) 6.327 4.654 ( -1.678 -1.678 2.885) 3.736 5.352 ( 0.431 0.431 -0.940) 1.120 5.382 ( -0.935 -0.935 -0.231) 1.342 5.428 ( -2.970 -2.970 -1.405) 4.429 8.460 ( 1.368 1.368 -0.787) 2.089 9.074 ( -0.430 -0.430 -0.935) 1.115 9.937 ( -0.500 -0.500 -1.371) 1.542 9.950 ( -1.682 -1.682 -1.498) 2.811 ======================= Grid point 147 (31/70) ======================= q-point: ( 0.00 0.00 0.25) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 5.83e-04 5.83e-04 5.83e-04 5.83e-04 1.64e-04 1.64e-04 3.09e-04 Number of triplets: 60 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.954 ( 0.000 0.000 12.943) 12.943 0.954 ( -0.000 -0.000 12.943) 12.943 1.565 ( 0.000 0.000 16.917) 16.917 2.105 ( 0.000 0.000 -9.042) 9.042 2.105 ( -0.000 0.000 -9.042) 9.042 2.648 ( -0.000 0.000 -1.135) 1.135 2.720 ( 0.000 0.000 -0.377) 0.377 2.720 ( -0.000 0.000 -0.377) 0.377 3.239 ( 0.000 0.000 2.413) 2.413 3.470 ( -0.000 -0.000 5.616) 5.616 3.470 ( 0.000 0.000 5.616) 5.616 3.540 ( -0.000 0.000 5.962) 5.962 3.872 ( -0.000 0.000 10.284) 10.284 5.433 ( 0.000 0.000 -2.118) 2.118 5.433 ( 0.000 0.000 -2.118) 2.118 5.435 ( 0.000 0.000 -6.923) 6.923 5.702 ( -0.000 0.000 0.886) 0.886 8.228 ( -0.000 0.000 -0.288) 0.288 9.162 ( 0.000 0.000 -0.759) 0.759 10.015 ( 0.000 0.000 -1.125) 1.125 10.015 ( 0.000 0.000 -1.125) 1.125 ======================= Grid point 148 (32/70) ======================= q-point: ( 0.14 0.00 0.25) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 5.83e-04 5.83e-04 5.83e-04 5.83e-04 1.64e-04 1.64e-04 3.09e-04 Number of triplets: 168 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.973 ( 1.776 0.000 11.782) 11.915 1.040 ( 6.927 0.000 12.293) 14.110 1.601 ( 2.934 0.000 12.654) 12.990 2.075 ( -2.426 0.000 -7.230) 7.627 2.093 ( -0.226 0.000 -5.112) 5.117 2.551 ( -5.490 0.000 0.862) 5.557 2.769 ( 4.136 0.000 -1.359) 4.354 2.863 ( 9.423 0.000 -3.068) 9.910 3.305 ( 5.564 0.000 1.417) 5.742 3.399 ( -5.434 0.000 6.681) 8.612 3.415 ( -3.401 0.000 4.754) 5.845 3.601 ( 4.072 0.000 6.454) 7.631 3.919 ( 3.282 0.000 8.403) 9.021 5.311 ( -10.867 0.000 -4.136) 11.628 5.403 ( -2.793 0.000 -2.058) 3.470 5.444 ( 1.100 0.000 -2.309) 2.558 5.682 ( -1.891 0.000 0.621) 1.990 8.245 ( 1.586 0.000 -0.300) 1.615 9.147 ( -1.288 0.000 -0.662) 1.448 9.975 ( -3.670 0.000 -1.040) 3.815 10.062 ( 3.978 0.000 -2.093) 4.495 ======================= Grid point 149 (33/70) ======================= q-point: ( 0.29 0.00 0.25) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 5.83e-04 5.83e-04 5.83e-04 5.83e-04 1.64e-04 1.64e-04 3.09e-04 Number of triplets: 168 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.020 ( 2.586 0.000 8.650) 9.028 1.185 ( 6.980 0.000 10.647) 12.731 1.618 ( -2.840 0.000 3.736) 4.693 2.031 ( -1.506 0.000 -2.611) 3.014 2.161 ( 7.632 0.000 3.447) 8.375 2.440 ( -5.341 0.000 0.468) 5.361 2.859 ( 4.157 0.000 -2.218) 4.712 3.057 ( 8.841 0.000 -4.085) 9.739 3.235 ( -8.121 0.000 5.795) 9.976 3.352 ( -2.800 0.000 3.677) 4.622 3.490 ( 9.750 0.000 1.586) 9.878 3.682 ( 3.570 0.000 6.383) 7.313 3.955 ( -0.590 0.000 6.227) 6.255 5.064 ( -11.449 0.000 -0.552) 11.462 5.331 ( -3.799 0.000 -1.891) 4.244 5.475 ( 1.853 0.000 -2.243) 2.910 5.631 ( -2.829 0.000 -0.127) 2.832 8.287 ( 2.305 0.000 -0.341) 2.331 9.121 ( -1.076 0.000 -0.673) 1.269 9.881 ( -4.907 0.000 -0.835) 4.978 10.145 ( 3.595 0.000 -3.006) 4.686 ======================= Grid point 150 (34/70) ======================= q-point: ( 0.43 0.00 0.25) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 5.83e-04 5.83e-04 5.83e-04 5.83e-04 1.64e-04 1.64e-04 3.09e-04 Number of triplets: 168 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.063 ( 1.264 0.000 5.496) 5.640 1.330 ( 7.164 0.000 6.969) 9.995 1.501 ( -7.192 0.000 3.568) 8.028 2.017 ( -0.026 0.000 2.682) 2.682 2.336 ( 6.544 0.000 5.010) 8.242 2.350 ( -2.714 0.000 -1.641) 3.171 2.933 ( 3.139 0.000 -1.619) 3.532 3.074 ( -6.536 0.000 5.095) 8.287 3.203 ( 5.106 0.000 -4.209) 6.617 3.297 ( -2.636 0.000 3.385) 4.290 3.691 ( 9.042 0.000 3.001) 9.527 3.737 ( 1.559 0.000 5.775) 5.981 3.884 ( -5.839 0.000 3.887) 7.015 4.896 ( -4.360 0.000 1.075) 4.491 5.268 ( -1.838 0.000 -1.709) 2.510 5.518 ( 2.253 0.000 -2.223) 3.165 5.573 ( -2.689 0.000 -0.767) 2.796 8.326 ( 1.175 0.000 -0.390) 1.238 9.106 ( -0.376 0.000 -0.727) 0.818 9.801 ( -2.334 0.000 -0.652) 2.424 10.197 ( 1.306 0.000 -3.130) 3.392 ======================= Grid point 155 (35/70) ======================= q-point: ( 0.14 0.14 0.25) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 5.83e-04 5.83e-04 5.83e-04 5.83e-04 1.64e-04 1.64e-04 3.09e-04 Number of triplets: 168 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.023 ( 3.475 3.475 11.307) 12.329 1.108 ( 6.490 6.490 10.235) 13.747 1.639 ( 3.151 3.151 10.216) 11.146 1.980 ( -4.013 -4.013 -3.533) 6.685 2.168 ( 2.868 2.868 -5.351) 6.715 2.484 ( -4.989 -4.989 3.207) 7.751 2.809 ( 2.818 2.818 -3.222) 5.125 2.941 ( 6.191 6.191 -2.471) 9.097 3.328 ( -4.147 -4.147 4.626) 7.469 3.331 ( 1.619 1.619 1.586) 2.785 3.441 ( 1.273 1.273 4.463) 4.813 3.628 ( 2.943 2.943 7.211) 8.326 3.957 ( 2.626 2.626 6.933) 7.865 5.208 ( -9.070 -9.070 -2.579) 13.083 5.405 ( -1.267 -1.267 -2.176) 2.818 5.424 ( -0.409 -0.409 -1.970) 2.053 5.660 ( -2.023 -2.023 0.490) 2.902 8.263 ( 1.700 1.700 -0.382) 2.434 9.133 ( -1.117 -1.117 -0.652) 1.708 9.994 ( -0.942 -0.942 -1.170) 1.774 10.040 ( 0.347 0.347 -2.362) 2.413 ======================= Grid point 156 (36/70) ======================= q-point: ( 0.29 0.14 0.25) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 5.83e-04 5.83e-04 5.83e-04 5.83e-04 1.64e-04 1.64e-04 3.09e-04 Number of triplets: 294 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.103 ( 4.285 6.350 7.366) 10.627 1.247 ( 6.371 5.822 8.970) 12.448 1.658 ( -2.950 4.382 3.794) 6.504 1.969 ( 2.702 -4.252 0.191) 5.042 2.224 ( 3.978 4.330 2.155) 6.262 2.385 ( -4.353 -4.619 3.441) 7.220 2.862 ( 2.332 -0.592 -3.347) 4.122 3.049 ( 2.587 -1.275 0.772) 2.986 3.243 ( -3.474 0.003 2.350) 4.194 3.334 ( -0.294 1.553 -0.111) 1.584 3.543 ( 8.161 3.739 1.762) 9.148 3.703 ( 3.726 2.107 7.110) 8.299 3.981 ( -1.085 1.772 5.045) 5.456 5.000 ( -9.767 -5.752 -0.049) 11.335 5.340 ( -3.742 0.791 -1.870) 4.257 5.448 ( 1.819 -2.435 -1.878) 3.572 5.606 ( -2.969 -2.302 -0.051) 3.757 8.307 ( 2.373 1.872 -0.482) 3.061 9.110 ( -1.033 -0.967 -0.710) 1.583 9.909 ( -5.139 2.405 -1.101) 5.779 10.097 ( 3.159 -4.416 -2.686) 6.058 ======================= Grid point 157 (37/70) ======================= q-point: ( 0.43 0.14 0.25) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 5.83e-04 5.83e-04 5.83e-04 5.83e-04 1.64e-04 1.64e-04 3.09e-04 Number of triplets: 294 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.177 ( 2.260 9.006 3.209) 9.825 1.369 ( 5.350 3.677 7.148) 9.656 1.552 ( -5.652 5.760 4.059) 9.033 2.006 ( 0.525 -1.399 2.705) 3.090 2.307 ( -1.124 -3.112 2.711) 4.278 2.351 ( 4.338 0.920 5.167) 6.809 2.909 ( 2.372 -4.745 -0.917) 5.383 3.011 ( -4.352 -2.746 1.778) 5.444 3.215 ( -0.066 -1.555 2.896) 3.288 3.345 ( 0.874 7.414 -4.703) 8.823 3.728 ( 9.077 2.398 2.224) 9.648 3.762 ( 1.844 2.175 6.069) 6.705 3.900 ( -6.567 1.315 3.361) 7.494 4.856 ( -3.728 -3.568 1.381) 5.342 5.278 ( -1.826 0.903 -1.624) 2.605 5.491 ( 2.302 -2.503 -1.763) 3.831 5.546 ( -2.805 -2.538 -0.631) 3.835 8.347 ( 1.192 1.958 -0.523) 2.351 9.095 ( -0.385 -0.969 -0.759) 1.289 9.825 ( -2.465 2.106 -0.848) 3.351 10.144 ( 1.222 -4.899 -2.795) 5.771 ======================= Grid point 163 (38/70) ======================= q-point: ( 0.29 0.29 0.25) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 5.83e-04 5.83e-04 5.83e-04 5.83e-04 1.64e-04 1.64e-04 3.09e-04 Number of triplets: 168 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.236 ( 6.556 6.556 4.399) 10.262 1.376 ( 5.706 5.706 7.656) 11.124 1.766 ( 2.389 2.389 0.381) 3.399 1.911 ( 0.782 0.782 3.355) 3.532 2.286 ( -3.773 -3.773 9.353) 10.769 2.304 ( 3.212 3.212 4.247) 6.219 2.826 ( -2.257 -2.257 -4.194) 5.271 2.981 ( -4.985 -4.985 6.622) 9.673 3.260 ( 1.645 1.645 -3.589) 4.277 3.420 ( 5.228 5.228 -5.515) 9.224 3.631 ( 5.294 5.294 1.802) 7.701 3.761 ( 3.207 3.207 7.914) 9.122 3.991 ( -1.481 -1.481 3.044) 3.695 4.866 ( -6.319 -6.319 1.226) 9.021 5.345 ( -1.381 -1.381 -2.187) 2.933 5.403 ( -0.536 -0.536 -0.804) 1.105 5.546 ( -3.317 -3.317 -0.087) 4.692 8.355 ( 2.551 2.551 -0.668) 3.669 9.088 ( -1.031 -1.031 -0.786) 1.657 9.947 ( -1.217 -1.217 -1.319) 2.168 10.003 ( -2.004 -2.004 -2.248) 3.617 ======================= Grid point 164 (39/70) ======================= q-point: ( 0.43 0.29 0.25) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 5.83e-04 5.83e-04 5.83e-04 5.83e-04 1.64e-04 1.64e-04 3.09e-04 Number of triplets: 294 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.354 ( 4.020 7.979 0.421) 8.944 1.467 ( 2.796 5.765 8.629) 10.748 1.726 ( -2.787 8.505 0.444) 8.961 1.950 ( 0.209 -4.115 3.479) 5.392 2.254 ( 0.061 -0.569 9.638) 9.655 2.375 ( 3.278 1.146 10.098) 10.679 2.793 ( -0.796 -5.037 -5.589) 7.566 2.882 ( -3.586 -8.869 7.477) 12.142 3.283 ( 0.488 6.523 -6.184) 9.001 3.503 ( 2.316 7.132 -6.849) 10.155 3.763 ( 7.185 1.171 1.808) 7.501 3.815 ( 1.601 2.714 7.489) 8.125 3.912 ( -5.892 -0.874 1.683) 6.190 4.773 ( -2.379 -3.850 2.359) 5.104 5.301 ( -1.612 1.210 -1.681) 2.624 5.428 ( 2.108 -3.220 -0.654) 3.904 5.480 ( -2.987 -3.541 -0.323) 4.644 8.398 ( 1.265 2.713 -0.729) 3.081 9.072 ( -0.419 -1.086 -0.827) 1.428 9.874 ( -2.664 2.408 -1.240) 3.799 10.020 ( 0.971 -6.461 -2.093) 6.861 ======================= Grid point 171 (40/70) ======================= q-point: ( 0.43 0.43 0.25) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 5.83e-04 5.83e-04 5.83e-04 5.83e-04 1.64e-04 1.64e-04 3.09e-04 Number of triplets: 168 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.498 ( 5.115 5.115 -2.770) 7.746 1.593 ( 5.389 5.389 11.286) 13.618 1.791 ( -1.129 -1.129 -1.566) 2.236 1.851 ( -4.699 -4.699 3.860) 7.685 2.325 ( 5.239 5.239 14.983) 16.714 2.393 ( 1.011 1.011 15.249) 15.315 2.707 ( -6.881 -6.881 7.890) 12.528 2.725 ( -1.562 -1.562 -11.688) 11.895 3.402 ( 3.756 3.756 -10.825) 12.058 3.610 ( 2.845 2.845 -8.001) 8.955 3.793 ( 2.206 2.206 2.283) 3.866 3.860 ( -0.855 -0.855 5.368) 5.502 3.860 ( -1.432 -1.432 4.090) 4.564 4.718 ( -1.394 -1.394 3.251) 3.803 5.319 ( 0.286 0.286 -2.343) 2.378 5.385 ( -0.289 -0.289 0.560) 0.694 5.414 ( -2.650 -2.650 0.123) 3.750 8.443 ( 1.357 1.357 -0.814) 2.084 9.055 ( -0.451 -0.451 -0.876) 1.083 9.908 ( -0.556 -0.556 -1.483) 1.679 9.918 ( -1.486 -1.486 -1.607) 2.645 ======================= Grid point 196 (41/70) ======================= q-point: ( 0.00 0.00 0.33) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 5.83e-04 5.83e-04 5.83e-04 5.83e-04 1.64e-04 1.64e-04 3.09e-04 Number of triplets: 70 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.184 ( -0.000 -0.000 9.573) 9.573 1.184 ( 0.000 0.000 9.573) 9.573 1.831 ( 0.000 0.000 9.616) 9.616 1.911 ( 0.000 0.000 -9.536) 9.536 1.911 ( 0.000 0.000 -9.536) 9.536 2.626 ( 0.000 0.000 -1.004) 1.004 2.707 ( 0.000 0.000 -0.762) 0.762 2.707 ( -0.000 -0.000 -0.762) 0.762 3.277 ( 0.000 0.000 1.263) 1.263 3.585 ( 0.000 0.000 5.370) 5.370 3.585 ( 0.000 0.000 5.370) 5.370 3.650 ( 0.000 0.000 4.731) 4.731 4.120 ( 0.000 0.000 13.840) 13.840 5.267 ( -0.000 -0.000 -9.603) 9.603 5.391 ( 0.000 0.000 -1.899) 1.899 5.391 ( 0.000 0.000 -1.899) 1.899 5.723 ( 0.000 0.000 1.150) 1.150 8.222 ( 0.000 0.000 -0.255) 0.255 9.148 ( -0.000 0.000 -0.637) 0.637 9.993 ( 0.000 0.000 -0.925) 0.925 9.993 ( 0.000 0.000 -0.925) 0.925 ======================= Grid point 197 (42/70) ======================= q-point: ( 0.14 0.00 0.33) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 5.83e-04 5.83e-04 5.83e-04 5.83e-04 1.64e-04 1.64e-04 3.09e-04 Number of triplets: 172 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.184 ( 0.010 0.000 8.890) 8.890 1.265 ( 6.669 0.000 9.692) 11.765 1.750 ( -5.003 0.000 1.407) 5.197 1.920 ( 1.139 0.000 -7.669) 7.753 2.011 ( 7.111 0.000 -1.614) 7.291 2.567 ( -4.589 0.000 0.914) 4.679 2.747 ( 3.506 0.000 -0.836) 3.604 2.794 ( 6.879 0.000 -3.652) 7.788 3.327 ( 4.652 0.000 0.689) 4.703 3.516 ( -4.066 0.000 4.826) 6.310 3.536 ( -4.310 0.000 6.424) 7.736 3.722 ( 4.396 0.000 5.243) 6.842 4.123 ( -0.098 0.000 11.518) 11.519 5.178 ( -7.672 0.000 -8.257) 11.271 5.362 ( -2.667 0.000 -1.834) 3.237 5.412 ( 1.608 0.000 -1.300) 2.068 5.700 ( -2.210 0.000 1.081) 2.460 8.239 ( 1.561 0.000 -0.266) 1.583 9.134 ( -1.190 0.000 -0.561) 1.316 9.955 ( -3.523 0.000 -0.857) 3.626 10.027 ( 2.942 0.000 -1.405) 3.260 ======================= Grid point 198 (43/70) ======================= q-point: ( 0.29 0.00 0.33) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 5.83e-04 5.83e-04 5.83e-04 5.83e-04 1.64e-04 1.64e-04 3.09e-04 Number of triplets: 172 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.182 ( -0.185 0.000 7.140) 7.142 1.397 ( 5.409 0.000 9.959) 11.333 1.652 ( -4.508 0.000 0.151) 4.510 1.970 ( 3.946 0.000 -3.305) 5.147 2.181 ( 9.056 0.000 -1.346) 9.155 2.448 ( -6.869 0.000 0.777) 6.912 2.833 ( 4.591 0.000 -0.352) 4.605 2.951 ( 7.649 0.000 -5.864) 9.637 3.368 ( -5.251 0.000 6.455) 8.321 3.444 ( -2.941 0.000 4.765) 5.600 3.517 ( 7.282 0.000 1.431) 7.421 3.803 ( 3.315 0.000 5.312) 6.262 4.088 ( -4.085 0.000 6.689) 7.837 5.005 ( -7.998 0.000 -4.630) 9.242 5.294 ( -3.590 0.000 -1.659) 3.954 5.450 ( 2.109 0.000 -0.494) 2.166 5.641 ( -3.346 0.000 0.854) 3.453 8.280 ( 2.255 0.000 -0.303) 2.276 9.108 ( -1.123 0.000 -0.533) 1.243 9.866 ( -4.703 0.000 -0.692) 4.754 10.093 ( 3.096 0.000 -2.106) 3.744 ======================= Grid point 199 (44/70) ======================= q-point: ( 0.43 0.00 0.33) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 5.83e-04 5.83e-04 5.83e-04 5.83e-04 1.64e-04 1.64e-04 3.09e-04 Number of triplets: 172 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.178 ( -0.165 0.000 5.612) 5.615 1.486 ( 3.700 0.000 8.070) 8.878 1.566 ( -3.941 0.000 2.934) 4.913 2.072 ( 5.020 0.000 2.238) 5.496 2.305 ( -6.088 0.000 -2.171) 6.464 2.337 ( 4.757 0.000 -4.057) 6.253 2.923 ( 3.547 0.000 0.495) 3.581 3.073 ( 3.485 0.000 -7.172) 7.974 3.235 ( -5.373 0.000 9.754) 11.136 3.400 ( -1.233 0.000 5.277) 5.419 3.723 ( 11.260 0.000 0.221) 11.262 3.851 ( 1.265 0.000 5.125) 5.279 3.945 ( -9.525 0.000 2.123) 9.758 4.890 ( -2.868 0.000 -1.248) 3.128 5.235 ( -1.716 0.000 -1.476) 2.264 5.495 ( 2.108 0.000 -0.057) 2.109 5.575 ( -2.725 0.000 0.554) 2.780 8.319 ( 1.143 0.000 -0.346) 1.194 9.092 ( -0.411 0.000 -0.581) 0.712 9.789 ( -2.233 0.000 -0.545) 2.299 10.140 ( 1.228 0.000 -2.419) 2.713 ======================= Grid point 204 (45/70) ======================= q-point: ( 0.14 0.14 0.33) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 5.83e-04 5.83e-04 5.83e-04 5.83e-04 1.64e-04 1.64e-04 3.09e-04 Number of triplets: 172 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.239 ( 2.114 2.114 9.744) 10.192 1.293 ( 4.730 4.730 7.760) 10.246 1.734 ( -1.776 -1.776 -0.925) 2.677 1.908 ( 0.623 0.623 -3.460) 3.570 2.079 ( 5.363 5.363 -2.514) 7.990 2.545 ( -2.538 -2.538 3.063) 4.719 2.749 ( 1.572 1.572 -2.513) 3.356 2.873 ( 6.114 6.114 -4.016) 9.533 3.358 ( 2.731 2.731 0.926) 3.972 3.442 ( -4.748 -4.748 5.966) 8.982 3.535 ( -1.459 -1.459 4.548) 4.994 3.763 ( 3.482 3.482 5.859) 7.654 4.124 ( -0.317 -0.317 9.403) 9.414 5.104 ( -6.442 -6.442 -6.902) 11.429 5.362 ( -1.311 -1.311 -1.929) 2.676 5.400 ( 0.120 0.120 -0.766) 0.784 5.676 ( -2.229 -2.229 1.035) 3.317 8.256 ( 1.608 1.608 -0.304) 2.295 9.121 ( -1.102 -1.102 -0.530) 1.646 9.972 ( -0.989 -0.989 -0.971) 1.703 10.000 ( -0.070 -0.070 -1.539) 1.542 ======================= Grid point 205 (46/70) ======================= q-point: ( 0.29 0.14 0.33) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 5.83e-04 5.83e-04 5.83e-04 5.83e-04 1.64e-04 1.64e-04 3.09e-04 Number of triplets: 295 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.251 ( 0.108 4.989 6.965) 8.568 1.419 ( 5.738 2.622 7.741) 9.986 1.677 ( -3.488 2.362 -1.639) 4.520 1.968 ( 4.758 0.085 -0.005) 4.759 2.214 ( 7.501 2.999 -2.631) 8.496 2.458 ( -5.728 0.742 3.562) 6.786 2.812 ( 4.289 -1.403 -1.498) 4.754 3.007 ( 6.044 4.383 -4.432) 8.683 3.333 ( -5.482 -3.323 6.053) 8.817 3.383 ( -1.905 -3.523 4.097) 5.729 3.564 ( 6.183 2.945 0.333) 6.856 3.837 ( 3.310 3.038 5.902) 7.417 4.085 ( -4.180 -0.657 5.004) 6.553 4.958 ( -6.680 -4.028 -3.414) 8.515 5.303 ( -3.500 0.649 -1.707) 3.948 5.428 ( 2.025 -1.846 -0.283) 2.755 5.616 ( -3.384 -2.279 0.862) 4.170 8.299 ( 2.304 1.704 -0.374) 2.890 9.097 ( -1.093 -1.011 -0.541) 1.584 9.889 ( -4.871 2.026 -0.892) 5.351 10.050 ( 2.791 -3.996 -1.926) 5.240 ======================= Grid point 206 (47/70) ======================= q-point: ( 0.43 0.14 0.33) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 5.83e-04 5.83e-04 5.83e-04 5.83e-04 1.64e-04 1.64e-04 3.09e-04 Number of triplets: 295 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.252 ( 0.034 5.675 4.167) 7.041 1.516 ( 4.018 3.143 6.616) 8.354 1.601 ( -3.789 3.595 1.133) 5.345 2.073 ( 4.512 -0.056 3.782) 5.888 2.330 ( -3.051 2.312 -0.248) 3.836 2.352 ( 2.092 1.722 -3.702) 4.588 2.920 ( 6.047 -1.143 0.821) 6.209 3.053 ( -3.013 -1.608 0.810) 3.510 3.255 ( -0.606 2.145 0.996) 2.441 3.334 ( -2.005 -4.966 5.260) 7.506 3.743 ( 10.147 1.379 -0.613) 10.258 3.886 ( 1.223 3.016 5.531) 6.417 3.947 ( -8.882 -0.094 1.258) 8.971 4.863 ( -2.364 -2.305 -0.347) 3.320 5.245 ( -1.705 0.861 -1.548) 2.459 5.474 ( 2.219 -1.967 0.054) 2.966 5.549 ( -2.857 -2.388 0.619) 3.774 8.337 ( 1.165 1.780 -0.425) 2.170 9.081 ( -0.415 -1.010 -0.591) 1.241 9.809 ( -2.329 1.790 -0.697) 3.019 10.092 ( 1.140 -4.384 -2.190) 5.032 ======================= Grid point 212 (48/70) ======================= q-point: ( 0.29 0.29 0.33) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 5.83e-04 5.83e-04 5.83e-04 5.83e-04 1.64e-04 1.64e-04 3.09e-04 Number of triplets: 172 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.322 ( 1.982 1.982 4.008) 4.890 1.509 ( 5.398 5.398 5.181) 9.226 1.721 ( 0.771 0.771 -4.071) 4.215 1.996 ( 2.963 2.963 5.040) 6.555 2.296 ( 4.734 4.734 -4.387) 8.004 2.464 ( -0.580 -0.580 8.065) 8.107 2.793 ( 0.126 0.126 -0.258) 0.314 3.079 ( 1.041 1.041 1.239) 1.925 3.257 ( -3.392 -3.392 3.492) 5.933 3.336 ( -0.533 -0.533 -1.099) 1.333 3.641 ( 5.001 5.001 -0.852) 7.124 3.906 ( 3.222 3.222 6.219) 7.709 4.042 ( -3.890 -3.890 1.741) 5.770 4.869 ( -4.017 -4.017 -0.599) 5.712 5.300 ( -1.444 -1.444 -2.082) 2.917 5.402 ( 0.012 0.012 0.412) 0.412 5.555 ( -3.421 -3.421 0.835) 4.910 8.343 ( 2.434 2.434 -0.498) 3.478 9.074 ( -1.092 -1.092 -0.579) 1.649 9.922 ( -1.297 -1.297 -1.090) 2.134 9.962 ( -1.757 -1.757 -1.691) 3.006 ======================= Grid point 213 (49/70) ======================= q-point: ( 0.43 0.29 0.33) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 5.83e-04 5.83e-04 5.83e-04 5.83e-04 1.64e-04 1.64e-04 3.09e-04 Number of triplets: 295 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.349 ( 0.725 3.457 -0.783) 3.618 1.609 ( 3.953 5.431 4.698) 8.198 1.698 ( -2.322 4.734 -2.325) 5.763 2.061 ( 2.279 -1.252 7.494) 7.933 2.382 ( 2.919 2.529 -6.502) 7.563 2.433 ( -1.899 6.486 6.827) 9.606 2.844 ( 4.568 -5.536 7.427) 10.328 3.018 ( -5.532 -3.404 5.233) 8.341 3.219 ( -0.546 -2.480 1.174) 2.798 3.353 ( 1.156 4.618 -7.343) 8.751 3.770 ( 7.296 1.343 -1.127) 7.503 3.923 ( -6.567 -1.803 -0.340) 6.818 3.958 ( 0.853 2.929 5.930) 6.669 4.812 ( -1.394 -2.262 1.539) 3.071 5.263 ( -1.357 0.646 -1.946) 2.459 5.427 ( 1.983 -2.187 0.517) 2.997 5.487 ( -2.976 -3.306 0.772) 4.515 8.385 ( 1.234 2.568 -0.573) 2.906 9.057 ( -0.441 -1.138 -0.618) 1.368 9.851 ( -2.495 2.066 -1.006) 3.393 9.981 ( 0.903 -5.850 -1.679) 6.153 ======================= Grid point 220 (50/70) ======================= q-point: ( 0.43 0.43 0.33) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 5.83e-04 5.83e-04 5.83e-04 5.83e-04 1.64e-04 1.64e-04 3.09e-04 Number of triplets: 172 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.399 ( 1.405 1.405 -6.529) 6.824 1.712 ( 3.876 3.876 1.390) 5.655 1.753 ( 0.434 0.434 -1.835) 1.935 2.029 ( -1.350 -1.350 12.706) 12.848 2.427 ( 1.495 1.495 -10.508) 10.719 2.587 ( 6.441 6.441 10.218) 13.688 2.756 ( -1.159 -1.159 12.870) 12.974 2.891 ( -7.382 -7.382 10.138) 14.552 3.216 ( 0.715 0.715 -6.748) 6.824 3.431 ( 2.284 2.284 -9.465) 10.000 3.806 ( 2.369 2.369 -1.012) 3.499 3.866 ( -3.243 -3.243 -1.067) 4.708 4.005 ( 1.282 1.282 6.195) 6.455 4.780 ( -0.791 -0.791 2.809) 3.024 5.267 ( -0.109 -0.109 -2.527) 2.532 5.402 ( 0.014 0.014 1.059) 1.059 5.427 ( -2.254 -2.254 0.977) 3.334 8.428 ( 1.313 1.313 -0.671) 1.974 9.040 ( -0.472 -0.472 -0.643) 0.927 9.880 ( -0.600 -0.600 -1.199) 1.469 9.888 ( -1.315 -1.315 -1.296) 2.266 ======================= Grid point 245 (51/70) ======================= q-point: ( 0.00 0.00 0.42) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 5.83e-04 5.83e-04 5.83e-04 5.83e-04 1.64e-04 1.64e-04 3.09e-04 Number of triplets: 60 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.334 ( 0.000 0.000 5.156) 5.156 1.334 ( 0.000 0.000 5.156) 5.156 1.745 ( 0.000 0.000 -6.262) 6.262 1.745 ( 0.000 0.000 -6.262) 6.262 1.966 ( -0.000 -0.000 4.047) 4.047 2.609 ( 0.000 0.000 -0.589) 0.589 2.693 ( 0.000 0.000 -0.590) 0.590 2.693 ( 0.000 0.000 -0.590) 0.590 3.293 ( 0.000 0.000 0.397) 0.397 3.674 ( 0.000 0.000 3.167) 3.167 3.674 ( -0.000 0.000 3.167) 3.167 3.725 ( 0.000 0.000 2.562) 2.562 4.413 ( 0.000 0.000 14.535) 14.535 5.050 ( -0.000 -0.000 -11.597) 11.597 5.360 ( 0.000 0.000 -1.126) 1.126 5.360 ( 0.000 0.000 -1.126) 1.126 5.744 ( 0.000 0.000 0.821) 0.821 8.218 ( 0.000 0.000 -0.149) 0.149 9.138 ( 0.000 -0.000 -0.360) 0.360 9.979 ( 0.000 0.000 -0.513) 0.513 9.979 ( 0.000 0.000 -0.513) 0.513 ======================= Grid point 246 (52/70) ======================= q-point: ( 0.14 0.00 0.42) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 5.83e-04 5.83e-04 5.83e-04 5.83e-04 1.64e-04 1.64e-04 3.09e-04 Number of triplets: 168 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.325 ( -0.930 0.000 4.828) 4.917 1.421 ( 7.402 0.000 5.502) 9.223 1.706 ( -3.124 0.000 -3.438) 4.645 1.785 ( 3.956 0.000 -5.127) 6.476 2.018 ( 4.451 0.000 0.951) 4.551 2.595 ( -3.161 0.000 1.953) 3.715 2.719 ( 4.015 0.000 -3.680) 5.447 2.735 ( 3.871 0.000 -0.374) 3.889 3.334 ( 4.102 0.000 0.126) 4.104 3.597 ( -4.225 0.000 2.880) 5.113 3.642 ( -3.040 0.000 3.746) 4.824 3.806 ( 4.613 0.000 2.899) 5.448 4.367 ( -4.750 0.000 11.754) 12.678 4.994 ( -4.539 0.000 -9.400) 10.438 5.332 ( -2.559 0.000 -1.083) 2.779 5.389 ( 2.455 0.000 -0.862) 2.602 5.720 ( -2.266 0.000 0.824) 2.411 8.235 ( 1.541 0.000 -0.157) 1.549 9.125 ( -1.124 0.000 -0.328) 1.171 9.941 ( -3.422 0.000 -0.476) 3.455 10.005 ( 2.378 0.000 -0.731) 2.488 ======================= Grid point 247 (53/70) ======================= q-point: ( 0.29 0.00 0.42) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 5.83e-04 5.83e-04 5.83e-04 5.83e-04 1.64e-04 1.64e-04 3.09e-04 Number of triplets: 168 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.300 ( -1.330 0.000 4.237) 4.441 1.574 ( 5.930 0.000 7.046) 9.209 1.643 ( -2.252 0.000 -0.617) 2.335 1.905 ( 7.618 0.000 -2.806) 8.119 2.125 ( 5.522 0.000 -3.438) 6.504 2.477 ( -7.832 0.000 1.908) 8.061 2.837 ( 5.682 0.000 0.453) 5.700 2.837 ( 6.360 0.000 -4.907) 8.033 3.451 ( 5.606 0.000 1.475) 5.797 3.525 ( -2.691 0.000 2.973) 4.010 3.567 ( -2.319 0.000 3.261) 4.002 3.888 ( 3.251 0.000 2.948) 4.388 4.213 ( -10.182 0.000 5.223) 11.443 4.906 ( -3.384 0.000 -4.407) 5.557 5.267 ( -3.414 0.000 -0.969) 3.549 5.445 ( 2.870 0.000 -0.115) 2.872 5.659 ( -3.513 0.000 0.794) 3.602 8.275 ( 2.218 0.000 -0.178) 2.225 9.100 ( -1.151 0.000 -0.318) 1.194 9.854 ( -4.563 0.000 -0.386) 4.580 10.061 ( 2.662 0.000 -1.107) 2.883 ======================= Grid point 248 (54/70) ======================= q-point: ( 0.43 0.00 0.42) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 5.83e-04 5.83e-04 5.83e-04 5.83e-04 1.64e-04 1.64e-04 3.09e-04 Number of triplets: 168 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.278 ( -0.637 0.000 3.891) 3.943 1.589 ( -1.026 0.000 1.769) 2.045 1.675 ( 2.022 0.000 7.667) 7.929 2.086 ( 9.819 0.000 -0.789) 9.851 2.216 ( 2.620 0.000 -6.825) 7.311 2.292 ( -9.931 0.000 0.960) 9.978 2.940 ( 2.918 0.000 -5.405) 6.143 2.942 ( 3.606 0.000 1.063) 3.760 3.424 ( -3.335 0.000 8.058) 8.721 3.488 ( -0.906 0.000 3.194) 3.320 3.705 ( 11.641 0.000 -1.788) 11.777 3.934 ( 1.166 0.000 2.889) 3.115 3.970 ( -12.854 0.000 0.448) 12.861 4.863 ( -0.926 0.000 -1.049) 1.400 5.211 ( -1.617 0.000 -0.854) 1.828 5.503 ( 2.579 0.000 0.501) 2.627 5.588 ( -3.029 0.000 0.629) 3.094 8.313 ( 1.120 0.000 -0.203) 1.138 9.083 ( -0.444 0.000 -0.350) 0.565 9.780 ( -2.164 0.000 -0.307) 2.185 10.101 ( 1.099 0.000 -1.323) 1.720 ======================= Grid point 253 (55/70) ======================= q-point: ( 0.14 0.14 0.42) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 5.83e-04 5.83e-04 5.83e-04 5.83e-04 1.64e-04 1.64e-04 3.09e-04 Number of triplets: 168 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.405 ( 2.442 2.442 6.282) 7.169 1.415 ( 3.542 3.542 4.118) 6.484 1.658 ( -2.969 -2.969 -4.626) 6.247 1.848 ( 4.851 4.851 -2.263) 7.225 2.055 ( 3.420 3.420 -0.562) 4.869 2.612 ( -0.318 -0.318 3.622) 3.650 2.710 ( 0.920 0.920 -1.314) 1.850 2.786 ( 4.714 4.714 -4.417) 7.997 3.368 ( 3.369 3.369 0.161) 4.767 3.545 ( -3.951 -3.951 3.775) 6.744 3.613 ( -2.795 -2.795 2.843) 4.869 3.857 ( 3.853 3.853 3.238) 6.338 4.320 ( -4.706 -4.706 9.102) 11.275 4.953 ( -3.362 -3.362 -7.365) 8.767 5.331 ( -1.332 -1.332 -1.123) 2.193 5.387 ( 0.836 0.836 -0.541) 1.300 5.696 ( -2.271 -2.271 0.825) 3.315 8.251 ( 1.563 1.563 -0.172) 2.216 9.112 ( -1.075 -1.075 -0.311) 1.552 9.956 ( -1.026 -1.026 -0.543) 1.550 9.977 ( -0.326 -0.326 -0.785) 0.910 ======================= Grid point 254 (56/70) ======================= q-point: ( 0.29 0.14 0.42) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 5.83e-04 5.83e-04 5.83e-04 5.83e-04 1.64e-04 1.64e-04 3.09e-04 Number of triplets: 294 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.374 ( -1.915 5.375 4.982) 7.575 1.543 ( 3.075 -2.459 3.024) 4.965 1.626 ( 1.435 -0.055 -1.433) 2.029 1.974 ( 7.504 5.483 0.514) 9.308 2.142 ( 4.564 1.605 -3.792) 6.147 2.526 ( -6.995 4.472 3.067) 8.851 2.800 ( 6.535 -2.007 0.206) 6.840 2.903 ( 5.944 4.755 -5.126) 9.177 3.446 ( 0.079 -1.475 3.865) 4.137 3.467 ( -2.036 -4.058 3.965) 6.028 3.562 ( 0.973 -0.179 -0.269) 1.026 3.932 ( 3.162 3.591 3.307) 5.816 4.173 ( -9.489 -3.921 3.409) 10.819 4.887 ( -2.581 -1.590 -3.083) 4.324 5.275 ( -3.341 0.453 -1.033) 3.527 5.427 ( 2.582 -1.427 0.033) 2.951 5.635 ( -3.522 -2.276 0.797) 4.268 8.293 ( 2.251 1.620 -0.208) 2.781 9.088 ( -1.130 -1.018 -0.314) 1.553 9.874 ( -4.691 1.765 -0.494) 5.036 10.020 ( 2.442 -3.760 -1.019) 4.597 ======================= Grid point 255 (57/70) ======================= q-point: ( 0.43 0.14 0.42) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 5.83e-04 5.83e-04 5.83e-04 5.83e-04 1.64e-04 1.64e-04 3.09e-04 Number of triplets: 294 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.343 ( -0.919 3.934 4.606) 6.127 1.545 ( -0.579 -1.734 -2.746) 3.299 1.686 ( 2.043 0.973 6.153) 6.556 2.144 ( 8.535 4.154 2.705) 9.870 2.217 ( 2.215 0.221 -6.634) 6.998 2.359 ( -8.574 6.788 1.611) 11.054 2.934 ( 5.452 -0.134 0.568) 5.483 2.991 ( 1.766 4.071 -4.558) 6.361 3.363 ( -3.765 -5.187 6.828) 9.365 3.440 ( -1.130 -4.523 4.306) 6.346 3.710 ( 10.475 0.468 -2.320) 10.739 3.948 ( -10.954 -1.749 -0.258) 11.095 3.980 ( 0.464 3.422 2.900) 4.509 4.854 ( -0.731 -0.798 -0.376) 1.146 5.219 ( -1.630 0.651 -0.946) 1.994 5.482 ( 2.592 -1.846 0.516) 3.224 5.563 ( -3.101 -2.299 0.659) 3.916 8.331 ( 1.139 1.679 -0.240) 2.043 9.071 ( -0.444 -1.013 -0.345) 1.158 9.797 ( -2.237 1.579 -0.388) 2.765 10.057 ( 1.024 -4.060 -1.203) 4.357 ======================= Grid point 261 (58/70) ======================= q-point: ( 0.29 0.29 0.42) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 5.83e-04 5.83e-04 5.83e-04 5.83e-04 1.64e-04 1.64e-04 3.09e-04 Number of triplets: 168 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.385 ( -3.350 -3.350 1.709) 5.036 1.582 ( 4.163 4.163 2.137) 6.263 1.646 ( 2.275 2.275 -2.336) 3.976 2.099 ( 6.523 6.523 4.506) 10.266 2.185 ( 2.382 2.382 -5.228) 6.219 2.609 ( 0.788 0.788 6.070) 6.171 2.785 ( 2.989 2.989 -0.505) 4.257 3.016 ( 5.574 5.574 -5.365) 9.536 3.362 ( -4.920 -4.920 5.325) 8.762 3.390 ( -4.705 -4.705 4.654) 8.120 3.602 ( 4.306 4.306 -2.779) 6.694 4.006 ( 2.928 2.928 3.450) 5.390 4.059 ( -6.833 -6.833 0.052) 9.663 4.855 ( -1.328 -1.328 -0.609) 1.974 5.266 ( -1.575 -1.575 -1.225) 2.542 5.412 ( 0.406 0.406 0.431) 0.718 5.573 ( -3.465 -3.465 0.787) 4.962 8.336 ( 2.348 2.348 -0.270) 3.331 9.065 ( -1.123 -1.123 -0.322) 1.620 9.904 ( -1.346 -1.346 -0.608) 1.999 9.936 ( -1.658 -1.658 -0.908) 2.514 ======================= Grid point 262 (59/70) ======================= q-point: ( 0.43 0.29 0.42) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 5.83e-04 5.83e-04 5.83e-04 5.83e-04 1.64e-04 1.64e-04 3.09e-04 Number of triplets: 294 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.327 ( -1.626 -3.796 -1.203) 4.301 1.617 ( 0.346 6.533 -2.101) 6.871 1.708 ( 2.142 1.038 2.394) 3.376 2.221 ( 3.242 2.595 1.678) 4.479 2.228 ( 2.473 1.466 -1.191) 3.112 2.550 ( -3.695 10.779 4.174) 12.135 2.928 ( 8.267 -0.500 1.173) 8.365 3.083 ( -0.820 3.785 -1.229) 4.063 3.257 ( -3.644 -4.004 1.808) 5.708 3.316 ( -2.001 -7.154 4.892) 8.895 3.726 ( 7.437 1.180 -2.772) 8.024 3.894 ( -8.352 -3.272 -2.045) 9.200 4.055 ( 1.195 3.316 3.362) 4.871 4.837 ( -0.412 -0.736 0.877) 1.217 5.229 ( -1.295 0.127 -1.244) 1.800 5.441 ( 2.071 -1.799 0.640) 2.817 5.504 ( -3.045 -3.181 0.726) 4.463 8.375 ( 1.197 2.456 -0.320) 2.751 9.048 ( -0.458 -1.149 -0.339) 1.283 9.835 ( -2.373 1.835 -0.554) 3.050 9.954 ( 0.828 -5.438 -0.926) 5.578 ======================= Grid point 269 (60/70) ======================= q-point: ( 0.43 0.43 0.42) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 5.83e-04 5.83e-04 5.83e-04 5.83e-04 1.64e-04 1.64e-04 3.09e-04 Number of triplets: 168 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.263 ( -1.789 -1.789 -5.892) 6.412 1.716 ( 1.952 1.952 -0.247) 2.772 1.725 ( 1.111 1.111 -0.787) 1.757 2.236 ( 0.341 0.341 -7.233) 7.249 2.282 ( 1.857 1.857 10.861) 11.174 2.736 ( 5.153 5.153 4.710) 8.677 2.948 ( 4.421 4.421 4.114) 7.484 3.087 ( -4.712 -4.712 7.888) 10.326 3.164 ( -4.481 -4.481 2.191) 6.706 3.245 ( 0.826 0.826 -7.900) 7.986 3.763 ( 2.451 2.451 -2.769) 4.436 3.824 ( -3.374 -3.374 -2.661) 5.464 4.103 ( 1.256 1.256 3.383) 3.821 4.827 ( -0.251 -0.251 1.655) 1.692 5.224 ( -0.361 -0.361 -1.565) 1.646 5.422 ( 0.133 0.133 0.797) 0.819 5.447 ( -2.129 -2.129 0.794) 3.113 8.417 ( 1.264 1.264 -0.387) 1.829 9.030 ( -0.479 -0.479 -0.339) 0.757 9.861 ( -0.623 -0.623 -0.657) 1.099 9.867 ( -1.195 -1.195 -0.710) 1.833 ======================= Grid point 294 (61/70) ======================= q-point: ( 0.00 0.00 -0.50) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 5.83e-04 5.83e-04 5.83e-04 5.83e-04 1.64e-04 1.64e-04 3.09e-04 Number of triplets: 40 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.387 ( 0.000 0.000 0.000) 0.000 1.387 ( 0.000 0.000 0.000) 0.000 1.678 ( -0.000 0.000 0.000) 0.000 1.678 ( 0.000 0.000 0.000) 0.000 2.006 ( 0.000 0.000 0.000) 0.000 2.603 ( -0.000 0.000 0.000) 0.000 2.687 ( -0.000 -0.000 0.000) 0.000 2.687 ( 0.000 0.000 0.000) 0.000 3.296 ( 0.000 0.000 0.000) 0.000 3.707 ( 0.000 0.000 0.000) 0.000 3.707 ( 0.000 0.000 0.000) 0.000 3.751 ( 0.000 0.000 0.000) 0.000 4.628 ( -0.000 0.000 0.000) 0.000 4.867 ( 0.000 0.000 0.000) 0.000 5.348 ( -0.000 0.000 0.000) 0.000 5.348 ( -0.000 0.000 0.000) 0.000 5.753 ( 0.000 0.000 0.000) 0.000 8.217 ( -0.000 -0.000 0.000) 0.000 9.134 ( 0.000 0.000 0.000) 0.000 9.973 ( 0.000 0.000 0.000) 0.000 9.973 ( -0.000 0.000 0.000) 0.000 ======================= Grid point 296 (62/70) ======================= q-point: ( 0.14 0.00 -0.50) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 5.83e-04 5.83e-04 5.83e-04 5.83e-04 1.64e-04 1.64e-04 3.09e-04 Number of triplets: 100 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.374 ( -1.190 0.000 0.000) 1.190 1.479 ( 7.948 0.000 0.000) 7.948 1.666 ( -1.220 0.000 0.000) 1.220 1.730 ( 4.979 0.000 0.000) 4.979 2.028 ( 2.091 0.000 0.000) 2.091 2.639 ( -4.614 0.000 0.000) 4.614 2.657 ( 4.966 0.000 0.000) 4.966 2.731 ( 4.170 0.000 0.000) 4.170 3.335 ( 3.897 0.000 0.000) 3.897 3.627 ( -4.236 0.000 0.000) 4.236 3.681 ( -2.533 0.000 0.000) 2.533 3.836 ( 4.683 0.000 0.000) 4.683 4.523 ( -9.547 0.000 0.000) 9.547 4.862 ( -0.367 0.000 0.000) 0.367 5.321 ( -2.516 0.000 0.000) 2.516 5.380 ( 2.757 0.000 0.000) 2.757 5.729 ( -2.260 0.000 0.000) 2.260 8.233 ( 1.533 0.000 0.000) 1.533 9.121 ( -1.105 0.000 0.000) 1.105 9.937 ( -3.387 0.000 0.000) 3.387 9.998 ( 2.194 0.000 0.000) 2.194 ======================= Grid point 298 (63/70) ======================= q-point: ( 0.29 0.00 -0.50) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 5.83e-04 5.83e-04 5.83e-04 5.83e-04 1.64e-04 1.64e-04 3.09e-04 Number of triplets: 100 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.345 ( -1.522 0.000 0.000) 1.522 1.633 ( -1.723 0.000 0.000) 1.723 1.656 ( 8.126 0.000 0.000) 8.126 1.873 ( 8.718 0.000 0.000) 8.718 2.081 ( 2.736 0.000 0.000) 2.736 2.504 ( -8.395 0.000 0.000) 8.395 2.780 ( 6.245 0.000 0.000) 6.245 2.843 ( 6.228 0.000 0.000) 6.228 3.460 ( 8.454 0.000 0.000) 8.454 3.556 ( -2.586 0.000 0.000) 2.586 3.607 ( -4.514 0.000 0.000) 4.514 3.918 ( 3.237 0.000 0.000) 3.237 4.272 ( -14.232 0.000 0.000) 14.232 4.855 ( -0.264 0.000 0.000) 0.264 5.257 ( -3.345 0.000 0.000) 3.345 5.444 ( 3.273 0.000 0.000) 3.273 5.668 ( -3.543 0.000 0.000) 3.543 8.274 ( 2.204 0.000 0.000) 2.204 9.096 ( -1.163 0.000 0.000) 1.163 9.850 ( -4.514 0.000 0.000) 4.514 10.049 ( 2.498 0.000 0.000) 2.498 ======================= Grid point 300 (64/70) ======================= q-point: ( 0.43 0.00 -0.50) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 5.83e-04 5.83e-04 5.83e-04 5.83e-04 1.64e-04 1.64e-04 3.09e-04 Number of triplets: 100 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.320 ( -0.694 0.000 0.000) 0.694 1.605 ( -0.803 0.000 0.000) 0.803 1.775 ( 3.095 0.000 0.000) 3.095 2.071 ( 9.998 0.000 0.000) 9.998 2.125 ( 1.217 0.000 0.000) 1.217 2.310 ( -9.891 0.000 0.000) 9.891 2.880 ( 2.819 0.000 -0.000) 2.819 2.954 ( 3.652 0.000 0.000) 3.652 3.520 ( -2.988 0.000 -0.000) 2.988 3.522 ( -0.827 0.000 0.000) 0.827 3.675 ( 12.063 0.000 0.000) 12.063 3.964 ( 1.141 0.000 0.000) 1.141 3.972 ( -14.288 0.000 0.000) 14.288 4.852 ( -0.051 0.000 0.000) 0.051 5.202 ( -1.578 0.000 0.000) 1.578 5.509 ( 2.871 0.000 0.000) 2.871 5.595 ( -3.188 0.000 0.000) 3.188 8.311 ( 1.112 0.000 0.000) 1.112 9.079 ( -0.457 0.000 0.000) 0.457 9.777 ( -2.139 0.000 0.000) 2.139 10.088 ( 1.043 0.000 0.000) 1.043 ======================= Grid point 310 (65/70) ======================= q-point: ( 0.14 0.14 -0.50) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 5.83e-04 5.83e-04 5.83e-04 5.83e-04 1.64e-04 1.64e-04 3.09e-04 Number of triplets: 100 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.457 ( 3.093 3.093 0.000) 4.375 1.475 ( 3.696 3.696 -0.000) 5.227 1.601 ( -3.744 -3.744 0.000) 5.295 1.824 ( 6.586 6.586 0.000) 9.314 2.049 ( 1.888 1.888 0.000) 2.670 2.680 ( -0.236 -0.236 0.000) 0.334 2.697 ( 0.769 0.769 0.000) 1.088 2.710 ( 4.835 4.835 -0.000) 6.837 3.369 ( 3.481 3.481 0.000) 4.924 3.584 ( -3.478 -3.478 0.000) 4.919 3.642 ( -3.130 -3.130 0.000) 4.426 3.890 ( 3.982 3.982 0.000) 5.632 4.433 ( -8.385 -8.385 0.000) 11.858 4.859 ( -0.312 -0.312 0.000) 0.441 5.319 ( -1.334 -1.334 0.000) 1.887 5.381 ( 1.125 1.125 0.000) 1.590 5.705 ( -2.268 -2.268 0.000) 3.207 8.250 ( 1.548 1.548 0.000) 2.190 9.109 ( -1.066 -1.066 0.000) 1.508 9.951 ( -1.040 -1.040 0.000) 1.471 9.969 ( -0.412 -0.412 0.000) 0.583 ======================= Grid point 312 (66/70) ======================= q-point: ( 0.29 0.14 -0.50) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 5.83e-04 5.83e-04 5.83e-04 5.83e-04 1.64e-04 1.64e-04 3.09e-04 Number of triplets: 172 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.436 ( -1.451 7.953 -0.000) 8.084 1.533 ( -2.869 -7.132 0.000) 7.687 1.644 ( 8.120 -1.057 0.000) 8.189 1.981 ( 8.698 7.883 0.000) 11.739 2.095 ( 2.375 1.272 0.000) 2.694 2.564 ( -7.703 5.677 0.000) 9.569 2.817 ( 7.199 -2.462 0.000) 7.608 2.830 ( 6.103 4.566 -0.000) 7.621 3.482 ( 7.614 2.212 0.000) 7.929 3.514 ( -3.146 -3.923 0.000) 5.029 3.559 ( -4.762 -3.905 0.000) 6.159 3.966 ( 3.146 3.794 0.000) 4.929 4.210 ( -12.718 -5.805 0.000) 13.980 4.853 ( -0.224 -0.223 0.000) 0.316 5.264 ( -3.287 0.375 0.000) 3.308 5.428 ( 2.894 -1.261 0.000) 3.157 5.643 ( -3.550 -2.275 0.000) 4.216 8.290 ( 2.232 1.593 0.000) 2.742 9.085 ( -1.143 -1.016 0.000) 1.530 9.869 ( -4.627 1.672 0.000) 4.919 10.009 ( 2.306 -3.681 0.000) 4.343 ======================= Grid point 314 (67/70) ======================= q-point: ( 0.43 0.14 -0.50) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 5.83e-04 5.83e-04 5.83e-04 5.83e-04 1.64e-04 1.64e-04 3.09e-04 Number of triplets: 172 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.413 ( -0.662 8.066 -0.000) 8.093 1.490 ( -1.122 -8.834 0.000) 8.905 1.763 ( 3.094 -1.068 0.000) 3.273 2.132 ( 1.157 0.733 0.000) 1.369 2.175 ( 9.830 7.164 0.000) 12.164 2.382 ( -9.728 7.430 0.000) 12.240 2.928 ( 2.765 4.380 -0.000) 5.179 2.950 ( 4.523 -0.443 0.000) 4.545 3.445 ( -3.192 -6.190 -0.000) 6.965 3.488 ( -1.422 -3.540 0.000) 3.815 3.676 ( 11.026 0.211 0.000) 11.028 3.940 ( -12.986 -2.928 0.000) 13.312 4.011 ( 1.139 3.823 0.000) 3.989 4.850 ( -0.043 -0.189 0.000) 0.194 5.209 ( -1.603 0.549 0.000) 1.695 5.488 ( 2.828 -1.824 0.000) 3.365 5.571 ( -3.233 -2.274 0.000) 3.952 8.328 ( 1.129 1.645 0.000) 1.996 9.068 ( -0.456 -1.007 0.000) 1.105 9.793 ( -2.204 1.506 0.000) 2.669 10.045 ( 0.975 -3.947 0.000) 4.066 ======================= Grid point 326 (68/70) ======================= q-point: ( 0.29 0.29 -0.50) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 5.83e-04 5.83e-04 5.83e-04 5.83e-04 1.64e-04 1.64e-04 3.09e-04 Number of triplets: 100 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.396 ( -5.746 -5.746 0.000) 8.126 1.603 ( 3.559 3.559 0.000) 5.034 1.629 ( 3.281 3.281 0.000) 4.640 2.125 ( 1.459 1.459 0.000) 2.063 2.150 ( 8.387 8.387 0.000) 11.861 2.683 ( 0.734 0.734 0.000) 1.038 2.779 ( 3.484 3.484 0.000) 4.927 2.944 ( 5.810 5.810 -0.000) 8.216 3.422 ( -4.564 -4.564 0.000) 6.455 3.458 ( -5.759 -5.759 -0.000) 8.145 3.556 ( 5.091 5.091 0.000) 7.199 4.043 ( 3.247 3.247 0.000) 4.592 4.054 ( -8.861 -8.861 0.000) 12.531 4.848 ( -0.172 -0.172 0.000) 0.244 5.253 ( -1.634 -1.634 0.000) 2.311 5.416 ( 0.582 0.582 0.000) 0.823 5.582 ( -3.480 -3.480 0.000) 4.922 8.333 ( 2.316 2.316 0.000) 3.275 9.061 ( -1.130 -1.130 0.000) 1.598 9.898 ( -1.362 -1.362 0.000) 1.927 9.926 ( -1.631 -1.631 0.000) 2.306 ======================= Grid point 328 (69/70) ======================= q-point: ( 0.43 0.29 -0.50) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 5.83e-04 5.83e-04 5.83e-04 5.83e-04 1.64e-04 1.64e-04 3.09e-04 Number of triplets: 172 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.312 ( -2.181 -7.743 0.000) 8.044 1.593 ( -0.578 8.311 0.000) 8.331 1.737 ( 3.084 -1.324 0.000) 3.356 2.148 ( 0.607 0.755 0.000) 0.969 2.308 ( 6.064 5.889 0.000) 8.453 2.594 ( -5.006 11.857 0.000) 12.871 2.938 ( 7.140 -0.537 0.000) 7.160 3.037 ( 2.655 5.607 -0.000) 6.204 3.306 ( -5.711 -6.573 0.000) 8.708 3.378 ( -1.652 -7.126 -0.000) 7.315 3.689 ( 7.736 1.144 0.000) 7.820 3.867 ( -9.146 -3.944 0.000) 9.960 4.089 ( 1.197 3.365 0.000) 3.572 4.846 ( -0.041 -0.169 0.000) 0.174 5.216 ( -1.294 -0.069 0.000) 1.295 5.448 ( 2.164 -1.712 0.000) 2.759 5.512 ( -3.103 -3.148 0.000) 4.420 8.372 ( 1.182 2.413 0.000) 2.687 9.044 ( -0.464 -1.145 0.000) 1.236 9.829 ( -2.327 1.754 0.000) 2.914 9.944 ( 0.797 -5.290 0.000) 5.350 ======================= Grid point 342 (70/70) ======================= q-point: ( 0.43 0.43 -0.50) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 5.83e-04 5.83e-04 5.83e-04 5.83e-04 1.64e-04 1.64e-04 3.09e-04 Number of triplets: 100 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.198 ( -3.029 -3.029 0.000) 4.284 1.713 ( 1.526 1.526 0.000) 2.158 1.718 ( 1.043 1.043 0.000) 1.475 2.159 ( 0.316 0.316 0.000) 0.446 2.407 ( 3.119 3.119 0.000) 4.411 2.784 ( 4.142 4.142 0.000) 5.858 2.970 ( 5.383 5.383 0.000) 7.613 3.127 ( 2.579 2.579 -0.000) 3.647 3.200 ( -5.927 -5.927 0.000) 8.382 3.214 ( -5.420 -5.420 0.000) 7.664 3.726 ( 2.523 2.523 0.000) 3.569 3.789 ( -3.520 -3.520 0.000) 4.978 4.138 ( 1.248 1.248 0.000) 1.765 4.844 ( -0.053 -0.053 0.000) 0.075 5.208 ( -0.457 -0.457 0.000) 0.646 5.431 ( 0.169 0.169 0.000) 0.239 5.455 ( -2.109 -2.109 0.000) 2.982 8.413 ( 1.242 1.242 0.000) 1.757 9.026 ( -0.478 -0.478 0.000) 0.676 9.854 ( -0.629 -0.629 0.000) 0.890 9.860 ( -1.151 -1.151 0.000) 1.628 =================== 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 10.0 103.026 103.026 98.248 -0.000 -0.000 0.000 3/12348 20.0 27.381 27.381 26.331 -0.000 -0.000 0.000 3/12348 30.0 11.231 11.231 11.186 -0.000 -0.000 0.000 3/12348 40.0 6.395 6.395 6.457 -0.000 -0.000 0.000 3/12348 50.0 4.371 4.371 4.437 -0.000 -0.000 0.000 3/12348 60.0 3.314 3.314 3.369 -0.000 -0.000 0.000 3/12348 70.0 2.675 2.675 2.720 -0.000 -0.000 0.000 3/12348 80.0 2.250 2.250 2.286 -0.000 -0.000 0.000 3/12348 90.0 1.947 1.947 1.975 -0.000 -0.000 0.000 3/12348 100.0 1.720 1.720 1.742 -0.000 -0.000 0.000 3/12348 110.0 1.544 1.544 1.561 -0.000 -0.000 0.000 3/12348 120.0 1.403 1.403 1.415 -0.000 -0.000 0.000 3/12348 130.0 1.286 1.286 1.296 -0.000 -0.000 0.000 3/12348 140.0 1.189 1.189 1.195 -0.000 -0.000 0.000 3/12348 150.0 1.107 1.107 1.110 -0.000 -0.000 0.000 3/12348 160.0 1.036 1.036 1.037 -0.000 -0.000 0.000 3/12348 170.0 0.974 0.974 0.973 -0.000 -0.000 0.000 3/12348 180.0 0.920 0.920 0.917 -0.000 -0.000 0.000 3/12348 190.0 0.871 0.871 0.867 -0.000 -0.000 0.000 3/12348 200.0 0.828 0.828 0.823 -0.000 -0.000 0.000 3/12348 210.0 0.789 0.789 0.783 -0.000 -0.000 0.000 3/12348 220.0 0.754 0.754 0.746 -0.000 -0.000 0.000 3/12348 230.0 0.722 0.722 0.713 -0.000 -0.000 0.000 3/12348 240.0 0.693 0.693 0.683 -0.000 -0.000 0.000 3/12348 250.0 0.666 0.666 0.656 -0.000 -0.000 0.000 3/12348 260.0 0.641 0.641 0.631 -0.000 -0.000 0.000 3/12348 270.0 0.618 0.618 0.607 -0.000 -0.000 0.000 3/12348 280.0 0.597 0.597 0.585 -0.000 -0.000 0.000 3/12348 290.0 0.577 0.577 0.565 -0.000 -0.000 0.000 3/12348 300.0 0.559 0.559 0.547 -0.000 -0.000 0.000 3/12348 310.0 0.542 0.542 0.529 -0.000 -0.000 0.000 3/12348 320.0 0.526 0.526 0.513 -0.000 -0.000 0.000 3/12348 330.0 0.511 0.511 0.497 -0.000 -0.000 0.000 3/12348 340.0 0.496 0.496 0.483 -0.000 -0.000 0.000 3/12348 350.0 0.483 0.483 0.469 -0.000 -0.000 0.000 3/12348 360.0 0.470 0.470 0.456 -0.000 -0.000 0.000 3/12348 370.0 0.458 0.458 0.444 -0.000 -0.000 0.000 3/12348 380.0 0.447 0.447 0.432 -0.000 -0.000 0.000 3/12348 390.0 0.436 0.436 0.421 -0.000 -0.000 0.000 3/12348 400.0 0.426 0.426 0.411 -0.000 -0.000 0.000 3/12348 410.0 0.416 0.416 0.401 -0.000 -0.000 0.000 3/12348 420.0 0.407 0.407 0.392 -0.000 -0.000 0.000 3/12348 430.0 0.398 0.398 0.383 -0.000 -0.000 0.000 3/12348 440.0 0.389 0.389 0.374 -0.000 -0.000 0.000 3/12348 450.0 0.381 0.381 0.366 -0.000 -0.000 0.000 3/12348 460.0 0.373 0.373 0.358 -0.000 -0.000 0.000 3/12348 470.0 0.366 0.366 0.351 -0.000 -0.000 0.000 3/12348 480.0 0.359 0.359 0.343 -0.000 -0.000 0.000 3/12348 490.0 0.352 0.352 0.336 -0.000 -0.000 0.000 3/12348 500.0 0.345 0.345 0.330 -0.000 -0.000 0.000 3/12348 510.0 0.339 0.339 0.324 -0.000 -0.000 0.000 3/12348 520.0 0.333 0.333 0.317 -0.000 -0.000 0.000 3/12348 530.0 0.327 0.327 0.312 -0.000 -0.000 0.000 3/12348 540.0 0.321 0.321 0.306 -0.000 -0.000 0.000 3/12348 550.0 0.316 0.316 0.300 -0.000 -0.000 0.000 3/12348 560.0 0.311 0.311 0.295 -0.000 -0.000 0.000 3/12348 570.0 0.306 0.306 0.290 -0.000 -0.000 0.000 3/12348 580.0 0.301 0.301 0.285 -0.000 -0.000 0.000 3/12348 590.0 0.296 0.296 0.280 -0.000 -0.000 0.000 3/12348 600.0 0.291 0.291 0.276 -0.000 -0.000 0.000 3/12348 610.0 0.287 0.287 0.271 -0.000 -0.000 0.000 3/12348 620.0 0.283 0.283 0.267 -0.000 -0.000 0.000 3/12348 630.0 0.279 0.279 0.263 -0.000 -0.000 0.000 3/12348 640.0 0.274 0.274 0.259 -0.000 -0.000 0.000 3/12348 650.0 0.271 0.271 0.255 -0.000 -0.000 0.000 3/12348 660.0 0.267 0.267 0.251 -0.000 -0.000 0.000 3/12348 670.0 0.263 0.263 0.247 -0.000 -0.000 0.000 3/12348 680.0 0.259 0.259 0.244 -0.000 -0.000 0.000 3/12348 690.0 0.256 0.256 0.240 -0.000 -0.000 0.000 3/12348 700.0 0.253 0.253 0.237 -0.000 -0.000 0.000 3/12348 710.0 0.249 0.249 0.234 -0.000 -0.000 0.000 3/12348 720.0 0.246 0.246 0.231 -0.000 -0.000 0.000 3/12348 730.0 0.243 0.243 0.228 -0.000 -0.000 0.000 3/12348 740.0 0.240 0.240 0.225 -0.000 -0.000 0.000 3/12348 750.0 0.237 0.237 0.222 -0.000 -0.000 0.000 3/12348 760.0 0.234 0.234 0.219 -0.000 -0.000 0.000 3/12348 770.0 0.231 0.231 0.216 -0.000 -0.000 0.000 3/12348 780.0 0.229 0.229 0.213 -0.000 -0.000 0.000 3/12348 790.0 0.226 0.226 0.211 -0.000 -0.000 0.000 3/12348 800.0 0.223 0.223 0.208 -0.000 -0.000 0.000 3/12348 810.0 0.221 0.221 0.205 -0.000 -0.000 0.000 3/12348 820.0 0.218 0.218 0.203 -0.000 -0.000 0.000 3/12348 830.0 0.216 0.216 0.201 -0.000 -0.000 0.000 3/12348 840.0 0.213 0.213 0.198 -0.000 -0.000 0.000 3/12348 850.0 0.211 0.211 0.196 -0.000 -0.000 0.000 3/12348 860.0 0.209 0.209 0.194 -0.000 -0.000 0.000 3/12348 870.0 0.207 0.207 0.192 -0.000 -0.000 0.000 3/12348 880.0 0.204 0.204 0.189 -0.000 -0.000 0.000 3/12348 890.0 0.202 0.202 0.187 -0.000 -0.000 0.000 3/12348 900.0 0.200 0.200 0.185 -0.000 -0.000 0.000 3/12348 910.0 0.198 0.198 0.183 -0.000 -0.000 0.000 3/12348 920.0 0.196 0.196 0.181 -0.000 -0.000 0.000 3/12348 930.0 0.194 0.194 0.179 -0.000 -0.000 0.000 3/12348 940.0 0.192 0.192 0.178 -0.000 -0.000 0.000 3/12348 950.0 0.191 0.191 0.176 -0.000 -0.000 0.000 3/12348 960.0 0.189 0.189 0.174 -0.000 -0.000 0.000 3/12348 970.0 0.187 0.187 0.172 -0.000 -0.000 0.000 3/12348 980.0 0.185 0.185 0.171 -0.000 -0.000 0.000 3/12348 990.0 0.183 0.183 0.169 -0.000 -0.000 0.000 3/12348 1000.0 0.182 0.182 0.167 -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 05:15:02]------------------------- _ ___ _ __ __| | / _ \ '_ \ / _` | | __/ | | | (_| | \___|_| |_|\__,_|