----------------------------- ------- calculate fc2 ------- ----------------------------- _ _ __ | |__ ___ _ __ ___ _ __ _ _ | '_ \| '_ \ / _ \| '_ \ / _ \ | '_ \| | | | | |_) | | | | (_) | | | | (_) || |_) | |_| | | .__/|_| |_|\___/|_| |_|\___(_) .__/ \__, | |_| |_| |___/ 2.47.1 -------------------------[time 2026-01-08 05:14:04]------------------------- 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: [3 3 2] Primitive matrix: [1. 0. 0.] [0. 1. 0.] [0. 0. 1.] Spacegroup: P4/nmm (129) Number of symmetry operations in supercell: 288 ------------------------------ primitive cell ------------------------------ Lattice vectors: a 4.626254399999999 0.000000000000000 0.000000000000000 b 0.000000000000000 4.626254399999999 0.000000000000000 c 0.000000000000000 0.000000000000000 7.896122980000000 Atomic positions (fractional): *1 F 0.50000000000000 0.50000000000000 0.00000000000000 18.998 2 F 0.00000000000000 0.00000000000000 0.00000000000000 18.998 *3 I 0.50000000000000 0.00000000000000 0.64857529437477 126.904 4 I 0.00000000000000 0.50000000000000 0.35142470562523 126.904 *5 Ba 0.00000000000000 0.50000000000000 0.82790169261761 137.327 6 Ba 0.50000000000000 0.00000000000000 0.17209830738239 137.327 -------------------------------- unit cell --------------------------------- Lattice vectors: a 4.626254399999999 0.000000000000000 0.000000000000000 b 0.000000000000000 4.626254399999999 0.000000000000000 c 0.000000000000000 0.000000000000000 7.896122980000000 Atomic positions (fractional): *1 F 0.50000000000000 0.50000000000000 0.00000000000000 18.998 > 1 2 F 0.00000000000000 0.00000000000000 0.00000000000000 18.998 > 2 *3 I 0.50000000000000 0.00000000000000 0.64857529437477 126.904 > 3 4 I 0.00000000000000 0.50000000000000 0.35142470562523 126.904 > 4 *5 Ba 0.00000000000000 0.50000000000000 0.82790169261761 137.327 > 5 6 Ba 0.50000000000000 0.00000000000000 0.17209830738239 137.327 > 6 -------------------------------- super cell -------------------------------- Lattice vectors: a 13.878763199999996 0.000000000000000 0.000000000000000 b 0.000000000000000 13.878763199999996 0.000000000000000 c 0.000000000000000 0.000000000000000 15.792245960000001 Atomic positions (fractional): *1 F 0.16666666666667 0.16666666666667 0.00000000000000 18.998 > 1 2 F 0.50000000000000 0.16666666666667 0.00000000000000 18.998 > 1 3 F 0.83333333333333 0.16666666666667 0.00000000000000 18.998 > 1 4 F 0.16666666666667 0.50000000000000 0.00000000000000 18.998 > 1 5 F 0.50000000000000 0.50000000000000 0.00000000000000 18.998 > 1 6 F 0.83333333333333 0.50000000000000 0.00000000000000 18.998 > 1 7 F 0.16666666666667 0.83333333333333 0.00000000000000 18.998 > 1 8 F 0.50000000000000 0.83333333333333 0.00000000000000 18.998 > 1 9 F 0.83333333333333 0.83333333333333 0.00000000000000 18.998 > 1 10 F 0.16666666666667 0.16666666666667 0.50000000000000 18.998 > 1 11 F 0.50000000000000 0.16666666666667 0.50000000000000 18.998 > 1 12 F 0.83333333333333 0.16666666666667 0.50000000000000 18.998 > 1 13 F 0.16666666666667 0.50000000000000 0.50000000000000 18.998 > 1 14 F 0.50000000000000 0.50000000000000 0.50000000000000 18.998 > 1 15 F 0.83333333333333 0.50000000000000 0.50000000000000 18.998 > 1 16 F 0.16666666666667 0.83333333333333 0.50000000000000 18.998 > 1 17 F 0.50000000000000 0.83333333333333 0.50000000000000 18.998 > 1 18 F 0.83333333333333 0.83333333333333 0.50000000000000 18.998 > 1 19 F 0.00000000000000 0.00000000000000 0.00000000000000 18.998 > 2 20 F 0.33333333333333 0.00000000000000 0.00000000000000 18.998 > 2 21 F 0.66666666666667 0.00000000000000 0.00000000000000 18.998 > 2 22 F 0.00000000000000 0.33333333333333 0.00000000000000 18.998 > 2 23 F 0.33333333333333 0.33333333333333 0.00000000000000 18.998 > 2 24 F 0.66666666666667 0.33333333333333 0.00000000000000 18.998 > 2 25 F 0.00000000000000 0.66666666666667 0.00000000000000 18.998 > 2 26 F 0.33333333333333 0.66666666666667 0.00000000000000 18.998 > 2 27 F 0.66666666666667 0.66666666666667 0.00000000000000 18.998 > 2 28 F 0.00000000000000 0.00000000000000 0.50000000000000 18.998 > 2 29 F 0.33333333333333 0.00000000000000 0.50000000000000 18.998 > 2 30 F 0.66666666666667 0.00000000000000 0.50000000000000 18.998 > 2 31 F 0.00000000000000 0.33333333333333 0.50000000000000 18.998 > 2 32 F 0.33333333333333 0.33333333333333 0.50000000000000 18.998 > 2 33 F 0.66666666666667 0.33333333333333 0.50000000000000 18.998 > 2 34 F 0.00000000000000 0.66666666666667 0.50000000000000 18.998 > 2 35 F 0.33333333333333 0.66666666666667 0.50000000000000 18.998 > 2 36 F 0.66666666666667 0.66666666666667 0.50000000000000 18.998 > 2 *37 I 0.16666666666667 0.00000000000000 0.32428764718739 126.904 > 3 38 I 0.50000000000000 0.00000000000000 0.32428764718739 126.904 > 3 39 I 0.83333333333333 0.00000000000000 0.32428764718739 126.904 > 3 40 I 0.16666666666667 0.33333333333333 0.32428764718739 126.904 > 3 41 I 0.50000000000000 0.33333333333333 0.32428764718739 126.904 > 3 42 I 0.83333333333333 0.33333333333333 0.32428764718739 126.904 > 3 43 I 0.16666666666667 0.66666666666667 0.32428764718739 126.904 > 3 44 I 0.50000000000000 0.66666666666667 0.32428764718739 126.904 > 3 45 I 0.83333333333333 0.66666666666667 0.32428764718739 126.904 > 3 46 I 0.16666666666667 0.00000000000000 0.82428764718739 126.904 > 3 47 I 0.50000000000000 0.00000000000000 0.82428764718739 126.904 > 3 48 I 0.83333333333333 0.00000000000000 0.82428764718739 126.904 > 3 49 I 0.16666666666667 0.33333333333333 0.82428764718739 126.904 > 3 50 I 0.50000000000000 0.33333333333333 0.82428764718739 126.904 > 3 51 I 0.83333333333333 0.33333333333333 0.82428764718739 126.904 > 3 52 I 0.16666666666667 0.66666666666667 0.82428764718739 126.904 > 3 53 I 0.50000000000000 0.66666666666667 0.82428764718739 126.904 > 3 54 I 0.83333333333333 0.66666666666667 0.82428764718739 126.904 > 3 55 I 0.00000000000000 0.16666666666667 0.17571235281261 126.904 > 4 56 I 0.33333333333333 0.16666666666667 0.17571235281261 126.904 > 4 57 I 0.66666666666667 0.16666666666667 0.17571235281261 126.904 > 4 58 I 0.00000000000000 0.50000000000000 0.17571235281261 126.904 > 4 59 I 0.33333333333333 0.50000000000000 0.17571235281261 126.904 > 4 60 I 0.66666666666667 0.50000000000000 0.17571235281261 126.904 > 4 61 I 0.00000000000000 0.83333333333333 0.17571235281261 126.904 > 4 62 I 0.33333333333333 0.83333333333333 0.17571235281261 126.904 > 4 63 I 0.66666666666667 0.83333333333333 0.17571235281261 126.904 > 4 64 I 0.00000000000000 0.16666666666667 0.67571235281261 126.904 > 4 65 I 0.33333333333333 0.16666666666667 0.67571235281261 126.904 > 4 66 I 0.66666666666667 0.16666666666667 0.67571235281261 126.904 > 4 67 I 0.00000000000000 0.50000000000000 0.67571235281261 126.904 > 4 68 I 0.33333333333333 0.50000000000000 0.67571235281261 126.904 > 4 69 I 0.66666666666667 0.50000000000000 0.67571235281261 126.904 > 4 70 I 0.00000000000000 0.83333333333333 0.67571235281261 126.904 > 4 71 I 0.33333333333333 0.83333333333333 0.67571235281261 126.904 > 4 72 I 0.66666666666667 0.83333333333333 0.67571235281261 126.904 > 4 *73 Ba 0.00000000000000 0.16666666666667 0.41395084630881 137.327 > 5 74 Ba 0.33333333333333 0.16666666666667 0.41395084630881 137.327 > 5 75 Ba 0.66666666666667 0.16666666666667 0.41395084630881 137.327 > 5 76 Ba 0.00000000000000 0.50000000000000 0.41395084630881 137.327 > 5 77 Ba 0.33333333333333 0.50000000000000 0.41395084630881 137.327 > 5 78 Ba 0.66666666666667 0.50000000000000 0.41395084630881 137.327 > 5 79 Ba 0.00000000000000 0.83333333333333 0.41395084630881 137.327 > 5 80 Ba 0.33333333333333 0.83333333333333 0.41395084630881 137.327 > 5 81 Ba 0.66666666666667 0.83333333333333 0.41395084630881 137.327 > 5 82 Ba 0.00000000000000 0.16666666666667 0.91395084630881 137.327 > 5 83 Ba 0.33333333333333 0.16666666666667 0.91395084630881 137.327 > 5 84 Ba 0.66666666666667 0.16666666666667 0.91395084630881 137.327 > 5 85 Ba 0.00000000000000 0.50000000000000 0.91395084630881 137.327 > 5 86 Ba 0.33333333333333 0.50000000000000 0.91395084630881 137.327 > 5 87 Ba 0.66666666666667 0.50000000000000 0.91395084630881 137.327 > 5 88 Ba 0.00000000000000 0.83333333333333 0.91395084630881 137.327 > 5 89 Ba 0.33333333333333 0.83333333333333 0.91395084630881 137.327 > 5 90 Ba 0.66666666666667 0.83333333333333 0.91395084630881 137.327 > 5 91 Ba 0.16666666666667 0.00000000000000 0.08604915369119 137.327 > 6 92 Ba 0.50000000000000 0.00000000000000 0.08604915369119 137.327 > 6 93 Ba 0.83333333333333 0.00000000000000 0.08604915369119 137.327 > 6 94 Ba 0.16666666666667 0.33333333333333 0.08604915369119 137.327 > 6 95 Ba 0.50000000000000 0.33333333333333 0.08604915369119 137.327 > 6 96 Ba 0.83333333333333 0.33333333333333 0.08604915369119 137.327 > 6 97 Ba 0.16666666666667 0.66666666666667 0.08604915369119 137.327 > 6 98 Ba 0.50000000000000 0.66666666666667 0.08604915369119 137.327 > 6 99 Ba 0.83333333333333 0.66666666666667 0.08604915369119 137.327 > 6 100 Ba 0.16666666666667 0.00000000000000 0.58604915369119 137.327 > 6 101 Ba 0.50000000000000 0.00000000000000 0.58604915369119 137.327 > 6 102 Ba 0.83333333333333 0.00000000000000 0.58604915369119 137.327 > 6 103 Ba 0.16666666666667 0.33333333333333 0.58604915369119 137.327 > 6 104 Ba 0.50000000000000 0.33333333333333 0.58604915369119 137.327 > 6 105 Ba 0.83333333333333 0.33333333333333 0.58604915369119 137.327 > 6 106 Ba 0.16666666666667 0.66666666666667 0.58604915369119 137.327 > 6 107 Ba 0.50000000000000 0.66666666666667 0.58604915369119 137.327 > 6 108 Ba 0.83333333333333 0.66666666666667 0.58604915369119 137.327 > 6 ---------------------------------------------------------------------------- NAC parameters were read from "phonopy_mlp_eval_fc2_dataset.yaml.xz". --------------------------- Dielectric constant ---------------------------- 3.9473426 0.0000000 0.0000000 0.0000000 3.9473426 0.0000000 0.0000000 0.0000000 3.7470863 -------------------------- Born effective charges -------------------------- 1 F -1.4962552 0.0000000 0.0000000 0.0000000 -1.4962552 0.0000000 0.0000000 0.0000000 -1.7674989 2 F -1.4962552 0.0000000 0.0000000 0.0000000 -1.4962552 0.0000000 0.0000000 0.0000000 -1.7674989 3 I -1.2595827 0.0000000 0.0000000 0.0000000 -1.2595827 0.0000000 0.0000000 0.0000000 -1.0863983 4 I -1.2595827 0.0000000 0.0000000 0.0000000 -1.2595827 0.0000000 0.0000000 0.0000000 -1.0863983 5 Ba 2.7558379 0.0000000 0.0000000 0.0000000 2.7558379 0.0000000 0.0000000 0.0000000 2.8538972 6 Ba 2.7558379 0.0000000 0.0000000 0.0000000 2.7558379 0.0000000 0.0000000 0.0000000 2.8538972 ---------------------------------------------------------------------------- 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: 324/324 Permutation basis: 3366/3366 Construct permutation basis matrix. Finding block diagonal structure in projector. Using scipy connected_components. Rank of projector: 256 Number of blocks in projector: 262 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: 96 Use standard eigh solver. --- Eigsh_solver_block: 2 / 4 --- Block_size: 72 Use standard eigh solver. --- Eigsh_solver_block: 3 / 4 --- Block_size: 64 Use standard eigh solver. --- Eigsh_solver_block: 4 / 4 --- Block_size: 24 Use standard eigh solver. Tree of FC basis block matrices: - (256, 250), data: False |-- (24, 24), data: True |-- (64, 61), data: True |-- (72, 72), data: True |-- (96, 93), data: True ----- Solver_atoms: 1 -- 108 / 108 Time (Solver_compr_matrix_reshape): 0.008 Solver_block: 80 / 80 - Time: 0.200 Solver: Calculate X.T @ X and X.T @ y (disp @ compr @ eigvecs).T @ (disp @ compr @ eigvecs): 0.214 --------------------------------- Symfc end -------------------------------- Max drift of force constants: 0.00000000 (yy) 0.00000000 (yy) Permutation basis: 324/324 Permutation basis: 3366/3366 Construct permutation basis matrix. Finding block diagonal structure in projector. Using scipy connected_components. Rank of projector: 256 Number of blocks in projector: 262 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: 96 Use standard eigh solver. --- Eigsh_solver_block: 2 / 4 --- Block_size: 72 Use standard eigh solver. --- Eigsh_solver_block: 3 / 4 --- Block_size: 64 Use standard eigh solver. --- Eigsh_solver_block: 4 / 4 --- Block_size: 24 Use standard eigh solver. Tree of FC basis block matrices: - (256, 250), data: False |-- (24, 24), data: True |-- (64, 61), data: True |-- (72, 72), data: True |-- (96, 93), data: True Max drift after symmetrization by symfc projector: 0.00000000 (xx) 0.00000000 (xx) 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 05:14:08]------------------------- _ ___ _ __ __| | / _ \ '_ \ / _` | | __/ | | | (_| | \___|_| |_|\__,_| ---------------------------- ------ calculate fc3 ------- ---------------------------- _ _____ _ __ | |__ ___ _ __ ___|___ / _ __ _ _ | '_ \| '_ \ / _ \| '_ \ / _ \ |_ \| '_ \| | | | | |_) | | | | (_) | | | | (_) |__) | |_) | |_| | | .__/|_| |_|\___/|_| |_|\___/____/| .__/ \__, | |_| |_| |___/ 3.23.0 -------------------------[time 2026-01-08 05:14:08]------------------------- 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): [3 3 2] Primitive matrix: [1. 0. 0.] [0. 1. 0.] [0. 0. 1.] Spacegroup: P4/nmm (129) ------------------------------ primitive cell ------------------------------ Lattice vectors: a 4.626254399999999 0.000000000000000 0.000000000000000 b 0.000000000000000 4.626254399999999 0.000000000000000 c 0.000000000000000 0.000000000000000 7.896122980000000 Atomic positions (fractional): 1 F 0.50000000000000 0.50000000000000 0.00000000000000 18.998 2 F 0.00000000000000 0.00000000000000 0.00000000000000 18.998 3 I 0.50000000000000 0.00000000000000 0.64857529437477 126.904 4 I 0.00000000000000 0.50000000000000 0.35142470562523 126.904 5 Ba 0.00000000000000 0.50000000000000 0.82790169261761 137.327 6 Ba 0.50000000000000 0.00000000000000 0.17209830738239 137.327 -------------------------------- supercell --------------------------------- Lattice vectors: a 13.878763199999996 0.000000000000000 0.000000000000000 b 0.000000000000000 13.878763199999996 0.000000000000000 c 0.000000000000000 0.000000000000000 15.792245960000001 Atomic positions (fractional): 1 F 0.16666666666667 0.16666666666667 0.00000000000000 18.998 > 1 2 F 0.50000000000000 0.16666666666667 0.00000000000000 18.998 > 1 3 F 0.83333333333333 0.16666666666667 0.00000000000000 18.998 > 1 4 F 0.16666666666667 0.50000000000000 0.00000000000000 18.998 > 1 5 F 0.50000000000000 0.50000000000000 0.00000000000000 18.998 > 1 6 F 0.83333333333333 0.50000000000000 0.00000000000000 18.998 > 1 7 F 0.16666666666667 0.83333333333333 0.00000000000000 18.998 > 1 8 F 0.50000000000000 0.83333333333333 0.00000000000000 18.998 > 1 9 F 0.83333333333333 0.83333333333333 0.00000000000000 18.998 > 1 10 F 0.16666666666667 0.16666666666667 0.50000000000000 18.998 > 1 11 F 0.50000000000000 0.16666666666667 0.50000000000000 18.998 > 1 12 F 0.83333333333333 0.16666666666667 0.50000000000000 18.998 > 1 13 F 0.16666666666667 0.50000000000000 0.50000000000000 18.998 > 1 14 F 0.50000000000000 0.50000000000000 0.50000000000000 18.998 > 1 15 F 0.83333333333333 0.50000000000000 0.50000000000000 18.998 > 1 16 F 0.16666666666667 0.83333333333333 0.50000000000000 18.998 > 1 17 F 0.50000000000000 0.83333333333333 0.50000000000000 18.998 > 1 18 F 0.83333333333333 0.83333333333333 0.50000000000000 18.998 > 1 19 F 0.00000000000000 0.00000000000000 0.00000000000000 18.998 > 19 20 F 0.33333333333333 0.00000000000000 0.00000000000000 18.998 > 19 21 F 0.66666666666667 0.00000000000000 0.00000000000000 18.998 > 19 22 F 0.00000000000000 0.33333333333333 0.00000000000000 18.998 > 19 23 F 0.33333333333333 0.33333333333333 0.00000000000000 18.998 > 19 24 F 0.66666666666667 0.33333333333333 0.00000000000000 18.998 > 19 25 F 0.00000000000000 0.66666666666667 0.00000000000000 18.998 > 19 26 F 0.33333333333333 0.66666666666667 0.00000000000000 18.998 > 19 27 F 0.66666666666667 0.66666666666667 0.00000000000000 18.998 > 19 28 F 0.00000000000000 0.00000000000000 0.50000000000000 18.998 > 19 29 F 0.33333333333333 0.00000000000000 0.50000000000000 18.998 > 19 30 F 0.66666666666667 0.00000000000000 0.50000000000000 18.998 > 19 31 F 0.00000000000000 0.33333333333333 0.50000000000000 18.998 > 19 32 F 0.33333333333333 0.33333333333333 0.50000000000000 18.998 > 19 33 F 0.66666666666667 0.33333333333333 0.50000000000000 18.998 > 19 34 F 0.00000000000000 0.66666666666667 0.50000000000000 18.998 > 19 35 F 0.33333333333333 0.66666666666667 0.50000000000000 18.998 > 19 36 F 0.66666666666667 0.66666666666667 0.50000000000000 18.998 > 19 37 I 0.16666666666667 0.00000000000000 0.32428764718739 126.904 > 37 38 I 0.50000000000000 0.00000000000000 0.32428764718739 126.904 > 37 39 I 0.83333333333333 0.00000000000000 0.32428764718739 126.904 > 37 40 I 0.16666666666667 0.33333333333333 0.32428764718739 126.904 > 37 41 I 0.50000000000000 0.33333333333333 0.32428764718739 126.904 > 37 42 I 0.83333333333333 0.33333333333333 0.32428764718739 126.904 > 37 43 I 0.16666666666667 0.66666666666667 0.32428764718739 126.904 > 37 44 I 0.50000000000000 0.66666666666667 0.32428764718739 126.904 > 37 45 I 0.83333333333333 0.66666666666667 0.32428764718739 126.904 > 37 46 I 0.16666666666667 0.00000000000000 0.82428764718739 126.904 > 37 47 I 0.50000000000000 0.00000000000000 0.82428764718739 126.904 > 37 48 I 0.83333333333333 0.00000000000000 0.82428764718739 126.904 > 37 49 I 0.16666666666667 0.33333333333333 0.82428764718739 126.904 > 37 50 I 0.50000000000000 0.33333333333333 0.82428764718739 126.904 > 37 51 I 0.83333333333333 0.33333333333333 0.82428764718739 126.904 > 37 52 I 0.16666666666667 0.66666666666667 0.82428764718739 126.904 > 37 53 I 0.50000000000000 0.66666666666667 0.82428764718739 126.904 > 37 54 I 0.83333333333333 0.66666666666667 0.82428764718739 126.904 > 37 55 I 0.00000000000000 0.16666666666667 0.17571235281261 126.904 > 55 56 I 0.33333333333333 0.16666666666667 0.17571235281261 126.904 > 55 57 I 0.66666666666667 0.16666666666667 0.17571235281261 126.904 > 55 58 I 0.00000000000000 0.50000000000000 0.17571235281261 126.904 > 55 59 I 0.33333333333333 0.50000000000000 0.17571235281261 126.904 > 55 60 I 0.66666666666667 0.50000000000000 0.17571235281261 126.904 > 55 61 I 0.00000000000000 0.83333333333333 0.17571235281261 126.904 > 55 62 I 0.33333333333333 0.83333333333333 0.17571235281261 126.904 > 55 63 I 0.66666666666667 0.83333333333333 0.17571235281261 126.904 > 55 64 I 0.00000000000000 0.16666666666667 0.67571235281261 126.904 > 55 65 I 0.33333333333333 0.16666666666667 0.67571235281261 126.904 > 55 66 I 0.66666666666667 0.16666666666667 0.67571235281261 126.904 > 55 67 I 0.00000000000000 0.50000000000000 0.67571235281261 126.904 > 55 68 I 0.33333333333333 0.50000000000000 0.67571235281261 126.904 > 55 69 I 0.66666666666667 0.50000000000000 0.67571235281261 126.904 > 55 70 I 0.00000000000000 0.83333333333333 0.67571235281261 126.904 > 55 71 I 0.33333333333333 0.83333333333333 0.67571235281261 126.904 > 55 72 I 0.66666666666667 0.83333333333333 0.67571235281261 126.904 > 55 73 Ba 0.00000000000000 0.16666666666667 0.41395084630881 137.327 > 73 74 Ba 0.33333333333333 0.16666666666667 0.41395084630881 137.327 > 73 75 Ba 0.66666666666667 0.16666666666667 0.41395084630881 137.327 > 73 76 Ba 0.00000000000000 0.50000000000000 0.41395084630881 137.327 > 73 77 Ba 0.33333333333333 0.50000000000000 0.41395084630881 137.327 > 73 78 Ba 0.66666666666667 0.50000000000000 0.41395084630881 137.327 > 73 79 Ba 0.00000000000000 0.83333333333333 0.41395084630881 137.327 > 73 80 Ba 0.33333333333333 0.83333333333333 0.41395084630881 137.327 > 73 81 Ba 0.66666666666667 0.83333333333333 0.41395084630881 137.327 > 73 82 Ba 0.00000000000000 0.16666666666667 0.91395084630881 137.327 > 73 83 Ba 0.33333333333333 0.16666666666667 0.91395084630881 137.327 > 73 84 Ba 0.66666666666667 0.16666666666667 0.91395084630881 137.327 > 73 85 Ba 0.00000000000000 0.50000000000000 0.91395084630881 137.327 > 73 86 Ba 0.33333333333333 0.50000000000000 0.91395084630881 137.327 > 73 87 Ba 0.66666666666667 0.50000000000000 0.91395084630881 137.327 > 73 88 Ba 0.00000000000000 0.83333333333333 0.91395084630881 137.327 > 73 89 Ba 0.33333333333333 0.83333333333333 0.91395084630881 137.327 > 73 90 Ba 0.66666666666667 0.83333333333333 0.91395084630881 137.327 > 73 91 Ba 0.16666666666667 0.00000000000000 0.08604915369119 137.327 > 91 92 Ba 0.50000000000000 0.00000000000000 0.08604915369119 137.327 > 91 93 Ba 0.83333333333333 0.00000000000000 0.08604915369119 137.327 > 91 94 Ba 0.16666666666667 0.33333333333333 0.08604915369119 137.327 > 91 95 Ba 0.50000000000000 0.33333333333333 0.08604915369119 137.327 > 91 96 Ba 0.83333333333333 0.33333333333333 0.08604915369119 137.327 > 91 97 Ba 0.16666666666667 0.66666666666667 0.08604915369119 137.327 > 91 98 Ba 0.50000000000000 0.66666666666667 0.08604915369119 137.327 > 91 99 Ba 0.83333333333333 0.66666666666667 0.08604915369119 137.327 > 91 100 Ba 0.16666666666667 0.00000000000000 0.58604915369119 137.327 > 91 101 Ba 0.50000000000000 0.00000000000000 0.58604915369119 137.327 > 91 102 Ba 0.83333333333333 0.00000000000000 0.58604915369119 137.327 > 91 103 Ba 0.16666666666667 0.33333333333333 0.58604915369119 137.327 > 91 104 Ba 0.50000000000000 0.33333333333333 0.58604915369119 137.327 > 91 105 Ba 0.83333333333333 0.33333333333333 0.58604915369119 137.327 > 91 106 Ba 0.16666666666667 0.66666666666667 0.58604915369119 137.327 > 91 107 Ba 0.50000000000000 0.66666666666667 0.58604915369119 137.327 > 91 108 Ba 0.83333333333333 0.66666666666667 0.58604915369119 137.327 > 91 ---------------------------------------------------------------------------- NAC parameters were read from "phono3py_mlp_eval_fc3_disp.yaml.xz". --------------------------- Dielectric constant ---------------------------- 3.9473426 0.0000000 0.0000000 0.0000000 3.9473426 0.0000000 0.0000000 0.0000000 3.7470863 -------------------------- Born effective charges -------------------------- 1 F -1.4962552 0.0000000 0.0000000 0.0000000 -1.4962552 0.0000000 0.0000000 0.0000000 -1.7674989 2 F -1.4962552 0.0000000 0.0000000 0.0000000 -1.4962552 0.0000000 0.0000000 0.0000000 -1.7674989 3 I -1.2595827 0.0000000 0.0000000 0.0000000 -1.2595827 0.0000000 0.0000000 0.0000000 -1.0863983 4 I -1.2595827 0.0000000 0.0000000 0.0000000 -1.2595827 0.0000000 0.0000000 0.0000000 -1.0863983 5 Ba 2.7558379 0.0000000 0.0000000 0.0000000 2.7558379 0.0000000 0.0000000 0.0000000 2.8538972 6 Ba 2.7558379 0.0000000 0.0000000 0.0000000 2.7558379 0.0000000 0.0000000 0.0000000 2.8538972 ---------------------------------------------------------------------------- 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[ 37, x, x ] using numpy.linalg.pinv. Displacements (in Angstrom): [ 0.0100 0.0000 0.0000] [-0.0100 0.0000 0.0000] [ 0.0000 0.0000 0.0100] [ 0.0000 0.0000 -0.0100] Computing fc3[ 73, x, x ] using numpy.linalg.pinv. Displacements (in Angstrom): [ 0.0100 0.0000 0.0000] [-0.0100 0.0000 0.0000] [ 0.0000 0.0000 0.0100] [ 0.0000 0.0000 -0.0100] Expanding fc3. Symmetrizing fc3 by traditional approach (N=3). Symmetrizing fc2 by traditional approach (N=3). Max drift of fc3: -0.00000000 (zzz) -0.00000000 (zzz) -0.00000000 (zzz) fc3 was written into "fc3.hdf5". Max drift of fc2: -0.00000000 (zz) -0.00000000 (zz) fc2 was written into "fc2.hdf5". --------------------------- Calculation settings --------------------------- Non-analytical term correction (NAC): True NAC unit conversion factor: 14.39965 BZ integration: Tetrahedron-method Temperatures: 0.0 300.0 Cutoff frequency: 0.01 Frequency conversion factor to THz: 15.63330 ----------- None of ph-ph interaction calculation was performed. ----------- Summary of calculation was written in "phono3py.yaml". -------------------------[time 2026-01-08 05:14:13]------------------------- _ ___ _ __ __| | / _ \ '_ \ / _` | | __/ | | | (_| | \___|_| |_|\__,_| ---------------------------- ------ calculate LTC ------- ---------------------------- _ _____ _ __ | |__ ___ _ __ ___|___ / _ __ _ _ | '_ \| '_ \ / _ \| '_ \ / _ \ |_ \| '_ \| | | | | |_) | | | | (_) | | | | (_) |__) | |_) | |_| | | .__/|_| |_|\___/|_| |_|\___/____/| .__/ \__, | |_| |_| |___/ 3.23.0 -------------------------[time 2026-01-08 05:14:13]------------------------- 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): [3 3 2] Primitive matrix: [1. 0. 0.] [0. 1. 0.] [0. 0. 1.] Spacegroup: P4/nmm (129) ------------------------------ primitive cell ------------------------------ Lattice vectors: a 4.626254399999999 0.000000000000000 0.000000000000000 b 0.000000000000000 4.626254399999999 0.000000000000000 c 0.000000000000000 0.000000000000000 7.896122980000000 Atomic positions (fractional): 1 F 0.50000000000000 0.50000000000000 0.00000000000000 18.998 2 F 0.00000000000000 0.00000000000000 0.00000000000000 18.998 3 I 0.50000000000000 0.00000000000000 0.64857529437477 126.904 4 I 0.00000000000000 0.50000000000000 0.35142470562523 126.904 5 Ba 0.00000000000000 0.50000000000000 0.82790169261761 137.327 6 Ba 0.50000000000000 0.00000000000000 0.17209830738239 137.327 -------------------------------- supercell --------------------------------- Lattice vectors: a 13.878763199999996 0.000000000000000 0.000000000000000 b 0.000000000000000 13.878763199999996 0.000000000000000 c 0.000000000000000 0.000000000000000 15.792245960000001 Atomic positions (fractional): 1 F 0.16666666666667 0.16666666666667 0.00000000000000 18.998 > 1 2 F 0.50000000000000 0.16666666666667 0.00000000000000 18.998 > 1 3 F 0.83333333333333 0.16666666666667 0.00000000000000 18.998 > 1 4 F 0.16666666666667 0.50000000000000 0.00000000000000 18.998 > 1 5 F 0.50000000000000 0.50000000000000 0.00000000000000 18.998 > 1 6 F 0.83333333333333 0.50000000000000 0.00000000000000 18.998 > 1 7 F 0.16666666666667 0.83333333333333 0.00000000000000 18.998 > 1 8 F 0.50000000000000 0.83333333333333 0.00000000000000 18.998 > 1 9 F 0.83333333333333 0.83333333333333 0.00000000000000 18.998 > 1 10 F 0.16666666666667 0.16666666666667 0.50000000000000 18.998 > 1 11 F 0.50000000000000 0.16666666666667 0.50000000000000 18.998 > 1 12 F 0.83333333333333 0.16666666666667 0.50000000000000 18.998 > 1 13 F 0.16666666666667 0.50000000000000 0.50000000000000 18.998 > 1 14 F 0.50000000000000 0.50000000000000 0.50000000000000 18.998 > 1 15 F 0.83333333333333 0.50000000000000 0.50000000000000 18.998 > 1 16 F 0.16666666666667 0.83333333333333 0.50000000000000 18.998 > 1 17 F 0.50000000000000 0.83333333333333 0.50000000000000 18.998 > 1 18 F 0.83333333333333 0.83333333333333 0.50000000000000 18.998 > 1 19 F 0.00000000000000 0.00000000000000 0.00000000000000 18.998 > 19 20 F 0.33333333333333 0.00000000000000 0.00000000000000 18.998 > 19 21 F 0.66666666666667 0.00000000000000 0.00000000000000 18.998 > 19 22 F 0.00000000000000 0.33333333333333 0.00000000000000 18.998 > 19 23 F 0.33333333333333 0.33333333333333 0.00000000000000 18.998 > 19 24 F 0.66666666666667 0.33333333333333 0.00000000000000 18.998 > 19 25 F 0.00000000000000 0.66666666666667 0.00000000000000 18.998 > 19 26 F 0.33333333333333 0.66666666666667 0.00000000000000 18.998 > 19 27 F 0.66666666666667 0.66666666666667 0.00000000000000 18.998 > 19 28 F 0.00000000000000 0.00000000000000 0.50000000000000 18.998 > 19 29 F 0.33333333333333 0.00000000000000 0.50000000000000 18.998 > 19 30 F 0.66666666666667 0.00000000000000 0.50000000000000 18.998 > 19 31 F 0.00000000000000 0.33333333333333 0.50000000000000 18.998 > 19 32 F 0.33333333333333 0.33333333333333 0.50000000000000 18.998 > 19 33 F 0.66666666666667 0.33333333333333 0.50000000000000 18.998 > 19 34 F 0.00000000000000 0.66666666666667 0.50000000000000 18.998 > 19 35 F 0.33333333333333 0.66666666666667 0.50000000000000 18.998 > 19 36 F 0.66666666666667 0.66666666666667 0.50000000000000 18.998 > 19 37 I 0.16666666666667 0.00000000000000 0.32428764718739 126.904 > 37 38 I 0.50000000000000 0.00000000000000 0.32428764718739 126.904 > 37 39 I 0.83333333333333 0.00000000000000 0.32428764718739 126.904 > 37 40 I 0.16666666666667 0.33333333333333 0.32428764718739 126.904 > 37 41 I 0.50000000000000 0.33333333333333 0.32428764718739 126.904 > 37 42 I 0.83333333333333 0.33333333333333 0.32428764718739 126.904 > 37 43 I 0.16666666666667 0.66666666666667 0.32428764718739 126.904 > 37 44 I 0.50000000000000 0.66666666666667 0.32428764718739 126.904 > 37 45 I 0.83333333333333 0.66666666666667 0.32428764718739 126.904 > 37 46 I 0.16666666666667 0.00000000000000 0.82428764718739 126.904 > 37 47 I 0.50000000000000 0.00000000000000 0.82428764718739 126.904 > 37 48 I 0.83333333333333 0.00000000000000 0.82428764718739 126.904 > 37 49 I 0.16666666666667 0.33333333333333 0.82428764718739 126.904 > 37 50 I 0.50000000000000 0.33333333333333 0.82428764718739 126.904 > 37 51 I 0.83333333333333 0.33333333333333 0.82428764718739 126.904 > 37 52 I 0.16666666666667 0.66666666666667 0.82428764718739 126.904 > 37 53 I 0.50000000000000 0.66666666666667 0.82428764718739 126.904 > 37 54 I 0.83333333333333 0.66666666666667 0.82428764718739 126.904 > 37 55 I 0.00000000000000 0.16666666666667 0.17571235281261 126.904 > 55 56 I 0.33333333333333 0.16666666666667 0.17571235281261 126.904 > 55 57 I 0.66666666666667 0.16666666666667 0.17571235281261 126.904 > 55 58 I 0.00000000000000 0.50000000000000 0.17571235281261 126.904 > 55 59 I 0.33333333333333 0.50000000000000 0.17571235281261 126.904 > 55 60 I 0.66666666666667 0.50000000000000 0.17571235281261 126.904 > 55 61 I 0.00000000000000 0.83333333333333 0.17571235281261 126.904 > 55 62 I 0.33333333333333 0.83333333333333 0.17571235281261 126.904 > 55 63 I 0.66666666666667 0.83333333333333 0.17571235281261 126.904 > 55 64 I 0.00000000000000 0.16666666666667 0.67571235281261 126.904 > 55 65 I 0.33333333333333 0.16666666666667 0.67571235281261 126.904 > 55 66 I 0.66666666666667 0.16666666666667 0.67571235281261 126.904 > 55 67 I 0.00000000000000 0.50000000000000 0.67571235281261 126.904 > 55 68 I 0.33333333333333 0.50000000000000 0.67571235281261 126.904 > 55 69 I 0.66666666666667 0.50000000000000 0.67571235281261 126.904 > 55 70 I 0.00000000000000 0.83333333333333 0.67571235281261 126.904 > 55 71 I 0.33333333333333 0.83333333333333 0.67571235281261 126.904 > 55 72 I 0.66666666666667 0.83333333333333 0.67571235281261 126.904 > 55 73 Ba 0.00000000000000 0.16666666666667 0.41395084630881 137.327 > 73 74 Ba 0.33333333333333 0.16666666666667 0.41395084630881 137.327 > 73 75 Ba 0.66666666666667 0.16666666666667 0.41395084630881 137.327 > 73 76 Ba 0.00000000000000 0.50000000000000 0.41395084630881 137.327 > 73 77 Ba 0.33333333333333 0.50000000000000 0.41395084630881 137.327 > 73 78 Ba 0.66666666666667 0.50000000000000 0.41395084630881 137.327 > 73 79 Ba 0.00000000000000 0.83333333333333 0.41395084630881 137.327 > 73 80 Ba 0.33333333333333 0.83333333333333 0.41395084630881 137.327 > 73 81 Ba 0.66666666666667 0.83333333333333 0.41395084630881 137.327 > 73 82 Ba 0.00000000000000 0.16666666666667 0.91395084630881 137.327 > 73 83 Ba 0.33333333333333 0.16666666666667 0.91395084630881 137.327 > 73 84 Ba 0.66666666666667 0.16666666666667 0.91395084630881 137.327 > 73 85 Ba 0.00000000000000 0.50000000000000 0.91395084630881 137.327 > 73 86 Ba 0.33333333333333 0.50000000000000 0.91395084630881 137.327 > 73 87 Ba 0.66666666666667 0.50000000000000 0.91395084630881 137.327 > 73 88 Ba 0.00000000000000 0.83333333333333 0.91395084630881 137.327 > 73 89 Ba 0.33333333333333 0.83333333333333 0.91395084630881 137.327 > 73 90 Ba 0.66666666666667 0.83333333333333 0.91395084630881 137.327 > 73 91 Ba 0.16666666666667 0.00000000000000 0.08604915369119 137.327 > 91 92 Ba 0.50000000000000 0.00000000000000 0.08604915369119 137.327 > 91 93 Ba 0.83333333333333 0.00000000000000 0.08604915369119 137.327 > 91 94 Ba 0.16666666666667 0.33333333333333 0.08604915369119 137.327 > 91 95 Ba 0.50000000000000 0.33333333333333 0.08604915369119 137.327 > 91 96 Ba 0.83333333333333 0.33333333333333 0.08604915369119 137.327 > 91 97 Ba 0.16666666666667 0.66666666666667 0.08604915369119 137.327 > 91 98 Ba 0.50000000000000 0.66666666666667 0.08604915369119 137.327 > 91 99 Ba 0.83333333333333 0.66666666666667 0.08604915369119 137.327 > 91 100 Ba 0.16666666666667 0.00000000000000 0.58604915369119 137.327 > 91 101 Ba 0.50000000000000 0.00000000000000 0.58604915369119 137.327 > 91 102 Ba 0.83333333333333 0.00000000000000 0.58604915369119 137.327 > 91 103 Ba 0.16666666666667 0.33333333333333 0.58604915369119 137.327 > 91 104 Ba 0.50000000000000 0.33333333333333 0.58604915369119 137.327 > 91 105 Ba 0.83333333333333 0.33333333333333 0.58604915369119 137.327 > 91 106 Ba 0.16666666666667 0.66666666666667 0.58604915369119 137.327 > 91 107 Ba 0.50000000000000 0.66666666666667 0.58604915369119 137.327 > 91 108 Ba 0.83333333333333 0.66666666666667 0.58604915369119 137.327 > 91 ---------------------------------------------------------------------------- NAC parameters were read from "phono3py.yaml". --------------------------- Dielectric constant ---------------------------- 3.9473426 0.0000000 0.0000000 0.0000000 3.9473426 0.0000000 0.0000000 0.0000000 3.7470863 -------------------------- Born effective charges -------------------------- 1 F -1.4962552 0.0000000 0.0000000 0.0000000 -1.4962552 0.0000000 0.0000000 0.0000000 -1.7674989 2 F -1.4962552 0.0000000 0.0000000 0.0000000 -1.4962552 0.0000000 0.0000000 0.0000000 -1.7674989 3 I -1.2595827 0.0000000 0.0000000 0.0000000 -1.2595827 0.0000000 0.0000000 0.0000000 -1.0863983 4 I -1.2595827 0.0000000 0.0000000 0.0000000 -1.2595827 0.0000000 0.0000000 0.0000000 -1.0863983 5 Ba 2.7558379 0.0000000 0.0000000 0.0000000 2.7558379 0.0000000 0.0000000 0.0000000 2.8538972 6 Ba 2.7558379 0.0000000 0.0000000 0.0000000 2.7558379 0.0000000 0.0000000 0.0000000 2.8538972 ---------------------------------------------------------------------------- fc3 was read from "fc3.hdf5". fc2 was read from "fc2.hdf5". ----------------------------- Force constants ------------------------------ Max drift of fc3: -0.00000000 (zzz) -0.00000000 (zzz) -0.00000000 (zzz) Max drift of fc2: 0.00000000 (xx) 0.00000000 (xx) --------------------------- 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 ... [ 11 11 6 ] 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: 0.75, Number of G-points: 295, Lambda: 0.15 Running harmonic phonon calculations... -------------------- Lattice thermal conductivity (RTA) -------------------- ======================= Grid point 0 (1/84) ======================= q-point: ( 0.00 0.00 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 6.24e-05 6.24e-05 Number of triplets: 84 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| -0.000 ( 0.000 0.000 0.000) 0.000 0.000 ( 0.000 0.000 0.000) 0.000 0.000 ( 0.000 0.000 0.000) 0.000 1.957 ( 0.000 0.000 0.000) 0.000 1.957 ( 0.000 0.000 0.000) 0.000 2.134 ( 0.000 0.000 -0.000) 0.000 2.248 ( -0.000 0.000 0.000) 0.000 2.469 ( 0.000 0.000 0.000) 0.000 2.469 ( 0.000 0.000 0.000) 0.000 3.019 ( -0.000 0.000 -0.000) 0.000 3.019 ( 0.000 -0.000 0.000) 0.000 3.327 ( -0.000 0.000 0.000) 0.000 5.733 ( 0.000 -0.000 0.000) 0.000 5.733 ( -0.000 0.000 0.000) 0.000 6.011 ( 0.000 0.000 0.000) 0.000 6.597 ( 0.000 0.000 -0.000) 0.000 6.597 ( 0.000 -0.000 0.000) 0.000 7.330 ( 0.000 0.000 -0.000) 0.000 ======================= Grid point 1 (2/84) ======================= q-point: ( 0.09 0.00 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 6.24e-05 6.24e-05 Number of triplets: 144 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.377 ( 19.235 0.000 0.000) 19.235 0.417 ( 21.094 0.000 0.000) 21.094 0.635 ( 31.590 0.000 0.000) 31.590 1.868 ( -6.185 0.000 0.000) 6.185 1.972 ( 1.535 0.000 0.000) 1.535 2.166 ( -7.512 0.000 0.000) 7.512 2.262 ( 9.660 0.000 0.000) 9.660 2.469 ( -0.103 0.000 0.000) 0.103 2.880 ( 3.255 0.000 0.000) 3.255 2.989 ( -3.032 0.000 0.000) 3.032 3.056 ( 3.966 0.000 0.000) 3.966 3.307 ( -1.431 0.000 0.000) 1.431 5.750 ( 1.708 0.000 0.000) 1.708 6.009 ( -0.128 0.000 0.000) 0.128 6.580 ( -1.747 0.000 0.000) 1.747 6.589 ( -1.018 0.000 0.000) 1.018 7.296 ( -3.279 0.000 0.000) 3.279 7.434 ( -1.870 0.000 0.000) 1.870 ======================= Grid point 2 (3/84) ======================= q-point: ( 0.18 0.00 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 6.24e-05 6.24e-05 Number of triplets: 144 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.753 ( 18.911 0.000 0.000) 18.911 0.827 ( 20.557 0.000 0.000) 20.557 1.226 ( 28.199 0.000 0.000) 28.199 1.747 ( -5.917 0.000 0.000) 5.917 1.986 ( -10.182 0.000 0.000) 10.182 2.015 ( 2.789 0.000 0.000) 2.789 2.446 ( 8.057 0.000 0.000) 8.057 2.463 ( -0.488 0.000 0.000) 0.488 2.894 ( -3.225 0.000 0.000) 3.225 2.900 ( -5.990 0.000 0.000) 5.990 3.183 ( 9.039 0.000 0.000) 9.039 3.318 ( 3.722 0.000 0.000) 3.722 5.799 ( 3.334 0.000 0.000) 3.334 6.009 ( 0.180 0.000 0.000) 0.180 6.530 ( -3.363 0.000 0.000) 3.363 6.550 ( -3.045 0.000 0.000) 3.045 7.215 ( -4.640 0.000 0.000) 4.640 7.378 ( -3.862 0.000 0.000) 3.862 ======================= Grid point 3 (4/84) ======================= q-point: ( 0.27 0.00 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 6.24e-05 6.24e-05 Number of triplets: 144 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.107 ( 16.379 0.000 0.000) 16.379 1.222 ( 19.581 0.000 0.000) 19.581 1.650 ( -3.212 0.000 0.000) 3.212 1.708 ( 13.873 0.000 0.000) 13.873 1.802 ( -1.589 0.000 0.000) 1.589 2.078 ( 3.460 0.000 0.000) 3.460 2.447 ( -1.210 0.000 0.000) 1.210 2.558 ( 3.217 0.000 0.000) 3.217 2.755 ( -8.711 0.000 0.000) 8.711 2.755 ( -9.953 0.000 0.000) 9.953 3.398 ( 12.077 0.000 0.000) 12.077 3.448 ( 8.542 0.000 0.000) 8.542 5.879 ( 4.745 0.000 0.000) 4.745 6.020 ( 1.154 0.000 0.000) 1.154 6.450 ( -4.725 0.000 0.000) 4.725 6.467 ( -5.355 0.000 0.000) 5.355 7.128 ( -3.992 0.000 0.000) 3.992 7.285 ( -5.419 0.000 0.000) 5.419 ======================= Grid point 4 (5/84) ======================= q-point: ( 0.36 0.00 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 6.24e-05 6.24e-05 Number of triplets: 144 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.336 ( 5.316 0.000 0.000) 5.316 1.583 ( -8.506 0.000 0.000) 8.506 1.592 ( 18.010 0.000 0.000) 18.010 1.689 ( 8.985 0.000 0.000) 8.985 2.115 ( 15.434 0.000 0.000) 15.434 2.143 ( 2.792 0.000 0.000) 2.792 2.415 ( -1.991 0.000 0.000) 1.991 2.529 ( -12.605 0.000 0.000) 12.605 2.563 ( -10.474 0.000 0.000) 10.474 2.578 ( -0.995 0.000 0.000) 0.995 3.621 ( 8.951 0.000 0.000) 8.951 3.621 ( 9.089 0.000 0.000) 9.089 5.983 ( 5.778 0.000 0.000) 5.778 6.058 ( 2.711 0.000 0.000) 2.711 6.346 ( -5.726 0.000 0.000) 5.726 6.349 ( -6.291 0.000 0.000) 6.291 7.064 ( -2.327 0.000 0.000) 2.327 7.175 ( -5.519 0.000 0.000) 5.519 ======================= Grid point 5 (6/84) ======================= q-point: ( 0.45 0.00 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 6.24e-05 6.24e-05 Number of triplets: 144 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.381 ( 1.731 0.000 0.000) 1.731 1.446 ( -5.186 0.000 0.000) 5.186 1.922 ( 15.141 0.000 0.000) 15.141 1.947 ( 14.988 0.000 0.000) 14.988 2.143 ( -5.211 0.000 0.000) 5.211 2.230 ( -11.905 0.000 0.000) 11.905 2.374 ( -1.869 0.000 0.000) 1.869 2.385 ( -5.201 0.000 0.000) 5.201 2.390 ( 7.017 0.000 0.000) 7.017 2.521 ( -4.867 0.000 0.000) 4.867 3.747 ( 3.822 0.000 0.000) 3.822 3.753 ( 3.337 0.000 0.000) 3.337 6.103 ( 6.303 0.000 0.000) 6.303 6.128 ( 4.426 0.000 0.000) 4.426 6.228 ( -6.276 0.000 0.000) 6.276 6.229 ( -5.761 0.000 0.000) 5.761 7.043 ( 0.375 0.000 0.000) 0.375 7.082 ( -3.567 0.000 0.000) 3.567 ======================= Grid point 12 (7/84) ======================= q-point: ( 0.09 0.09 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 6.24e-05 6.24e-05 Number of triplets: 144 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.469 ( 11.693 11.693 0.000) 16.536 0.532 ( 13.481 13.481 0.000) 19.065 0.951 ( 22.984 22.984 0.000) 32.504 1.810 ( -4.228 -4.228 0.000) 5.979 2.019 ( 2.983 2.983 0.000) 4.218 2.103 ( -5.970 -5.970 0.000) 8.443 2.323 ( 5.743 5.743 0.000) 8.122 2.486 ( 0.771 0.771 0.000) 1.091 2.901 ( 1.002 1.002 0.000) 1.417 2.978 ( -1.693 -1.693 0.000) 2.395 3.078 ( 3.008 3.008 0.000) 4.254 3.299 ( -0.217 -0.217 0.000) 0.307 5.683 ( -2.255 -2.255 0.000) 3.188 6.007 ( -0.175 -0.175 0.000) 0.247 6.523 ( -3.806 -3.806 0.000) 5.383 6.612 ( 0.361 0.361 0.000) 0.511 7.269 ( -2.586 -2.586 0.000) 3.657 7.477 ( 1.212 1.212 0.000) 1.714 ======================= Grid point 13 (8/84) ======================= q-point: ( 0.18 0.09 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 6.24e-05 6.24e-05 Number of triplets: 244 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.795 ( 19.028 0.510 0.000) 19.035 0.837 ( 16.607 8.061 0.000) 18.460 1.417 ( 23.150 15.388 0.000) 27.798 1.723 ( -4.430 -1.965 0.000) 4.846 1.956 ( -8.329 -2.843 0.000) 8.801 2.071 ( 2.482 4.749 0.000) 5.359 2.447 ( 5.621 0.061 0.000) 5.621 2.490 ( -0.309 2.080 0.000) 2.103 2.872 ( -4.604 -2.457 0.000) 5.218 2.916 ( -4.391 1.520 0.000) 4.647 3.191 ( 8.458 1.098 0.000) 8.529 3.332 ( 4.176 1.597 0.000) 4.471 5.692 ( 2.502 -7.738 0.000) 8.132 6.005 ( 0.095 -0.330 0.000) 0.344 6.435 ( -5.175 -6.236 0.000) 8.104 6.592 ( -2.529 0.823 0.000) 2.660 7.208 ( -3.167 -0.432 0.000) 3.197 7.460 ( -2.514 5.971 0.000) 6.478 ======================= Grid point 14 (9/84) ======================= q-point: ( 0.27 0.09 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 6.24e-05 6.24e-05 Number of triplets: 244 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.155 ( 14.772 4.692 0.000) 15.499 1.171 ( 18.593 -3.117 0.000) 18.852 1.650 ( -2.168 0.160 0.000) 2.174 1.723 ( -2.350 -0.770 0.000) 2.473 1.904 ( 13.487 10.571 0.000) 17.136 2.122 ( 2.615 4.039 0.000) 4.812 2.475 ( -1.186 2.523 0.000) 2.788 2.509 ( 0.197 -4.108 0.000) 4.113 2.726 ( -9.675 -2.912 0.000) 10.103 2.816 ( -5.469 5.172 0.000) 7.528 3.395 ( 11.501 -0.179 0.000) 11.502 3.456 ( 7.786 0.836 0.000) 7.830 5.764 ( 4.526 -9.421 0.000) 10.452 6.016 ( 1.108 -0.579 0.000) 1.250 6.323 ( -6.153 -8.215 0.000) 10.264 6.512 ( -5.449 0.151 0.000) 5.451 7.156 ( -1.968 2.891 0.000) 3.497 7.389 ( -4.533 8.616 0.000) 9.736 ======================= Grid point 15 (10/84) ======================= q-point: ( 0.36 0.09 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 6.24e-05 6.24e-05 Number of triplets: 244 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.352 ( 4.057 1.708 0.000) 4.402 1.468 ( 6.106 -5.823 0.000) 8.437 1.647 ( 3.995 0.997 0.000) 4.117 1.706 ( 9.289 1.823 0.000) 9.466 2.166 ( 1.337 1.972 0.000) 2.383 2.209 ( 13.499 8.165 0.000) 15.776 2.446 ( -1.513 3.031 0.000) 3.387 2.453 ( -5.228 -5.119 0.000) 7.317 2.509 ( -12.072 -1.951 0.000) 12.229 2.714 ( -4.883 7.609 0.000) 9.042 3.607 ( 9.267 -1.223 0.000) 9.348 3.614 ( 7.635 -0.623 0.000) 7.661 5.862 ( 5.289 -9.982 0.000) 11.297 6.054 ( 2.932 -0.872 0.000) 3.059 6.198 ( -6.329 -9.464 0.000) 11.385 6.388 ( -6.883 -0.797 0.000) 6.929 7.134 ( -0.328 6.398 0.000) 6.406 7.292 ( -5.045 10.141 0.000) 11.327 ======================= Grid point 16 (11/84) ======================= q-point: ( 0.45 0.09 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 6.24e-05 6.24e-05 Number of triplets: 244 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.381 ( 0.995 0.335 0.000) 1.050 1.426 ( -3.688 -1.440 0.000) 3.959 1.888 ( 13.767 -2.767 0.000) 14.042 1.954 ( 13.463 0.715 0.000) 13.482 2.124 ( -6.614 -1.938 0.000) 6.892 2.242 ( -13.011 0.454 0.000) 13.019 2.368 ( -1.499 -0.269 0.000) 1.523 2.376 ( -0.316 1.255 0.000) 1.295 2.478 ( 6.990 7.187 0.000) 10.025 2.612 ( -5.867 7.298 0.000) 9.364 3.729 ( 3.490 -1.610 0.000) 3.844 3.734 ( 3.226 -1.798 0.000) 3.693 5.968 ( 5.477 -10.229 0.000) 11.603 6.078 ( -5.856 -10.069 0.000) 11.648 6.134 ( 5.169 -1.203 0.000) 5.307 6.252 ( -6.713 -1.315 0.000) 6.841 7.146 ( 1.711 9.157 0.000) 9.315 7.202 ( -3.879 10.452 0.000) 11.149 ======================= Grid point 24 (12/84) ======================= q-point: ( 0.18 0.18 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 6.24e-05 6.24e-05 Number of triplets: 144 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.908 ( 10.465 10.465 0.000) 14.800 1.043 ( 12.065 12.065 0.000) 17.062 1.683 ( -1.917 -1.917 0.000) 2.711 1.699 ( 8.487 8.487 0.000) 12.002 1.922 ( 3.442 3.442 0.000) 4.867 2.162 ( 3.839 3.839 0.000) 5.429 2.444 ( -0.626 -0.626 0.000) 0.885 2.524 ( 1.097 1.097 0.000) 1.552 2.790 ( -5.903 -5.903 0.000) 8.349 2.942 ( 0.456 0.456 0.000) 0.644 3.250 ( 5.551 5.551 0.000) 7.850 3.386 ( 3.849 3.849 0.000) 5.444 5.588 ( -2.193 -2.193 0.000) 3.102 5.998 ( -0.257 -0.257 0.000) 0.364 6.299 ( -7.460 -7.460 0.000) 10.550 6.567 ( -3.364 -3.364 0.000) 4.758 7.208 ( 0.624 0.624 0.000) 0.883 7.546 ( 2.284 2.284 0.000) 3.230 ======================= Grid point 25 (13/84) ======================= q-point: ( 0.27 0.18 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 6.24e-05 6.24e-05 Number of triplets: 244 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.162 ( 14.132 2.819 0.000) 14.410 1.278 ( 10.636 7.262 0.000) 12.879 1.663 ( 0.718 1.380 0.000) 1.556 1.685 ( -4.476 -2.640 0.000) 5.197 2.144 ( 13.802 12.436 0.000) 18.578 2.213 ( 1.264 4.694 0.000) 4.862 2.415 ( -2.253 -5.261 0.000) 5.723 2.530 ( -0.328 2.727 0.000) 2.747 2.645 ( -8.601 -5.184 0.000) 10.042 2.921 ( -2.492 4.600 0.000) 5.231 3.406 ( 9.571 1.966 0.000) 9.771 3.483 ( 5.882 1.986 0.000) 6.208 5.596 ( 2.480 -6.382 0.000) 6.847 6.000 ( 0.573 -0.888 0.000) 1.057 6.148 ( -7.762 -9.275 0.000) 12.095 6.469 ( -6.347 -4.303 0.000) 7.668 7.235 ( 2.013 4.847 0.000) 5.248 7.553 ( -1.376 7.005 0.000) 7.139 ======================= Grid point 26 (14/84) ======================= q-point: ( 0.36 0.18 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 6.24e-05 6.24e-05 Number of triplets: 244 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.395 ( 6.673 -1.035 0.000) 6.753 1.404 ( 1.991 3.516 0.000) 4.040 1.646 ( 3.665 -0.611 0.000) 3.716 1.762 ( 9.504 3.803 0.000) 10.236 2.196 ( -3.686 0.372 0.000) 3.704 2.372 ( 7.908 7.254 0.000) 10.732 2.375 ( -1.020 -2.632 0.000) 2.823 2.456 ( -10.343 -3.196 0.000) 10.825 2.529 ( 1.262 4.945 0.000) 5.103 2.853 ( -4.292 5.882 0.000) 7.281 3.587 ( 8.011 -0.224 0.000) 8.014 3.604 ( 6.022 -0.033 0.000) 6.022 5.667 ( 4.379 -8.655 0.000) 9.700 6.000 ( -7.141 -10.233 0.000) 12.478 6.026 ( 2.239 -1.771 0.000) 2.855 6.333 ( -7.158 -4.439 0.000) 8.423 7.284 ( 2.946 8.299 0.000) 8.806 7.503 ( -3.445 10.108 0.000) 10.679 ======================= Grid point 27 (15/84) ======================= q-point: ( 0.45 0.18 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 6.24e-05 6.24e-05 Number of triplets: 244 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.410 ( -0.159 2.878 0.000) 2.882 1.419 ( -0.993 1.248 0.000) 1.595 1.833 ( 11.797 -2.622 0.000) 12.085 1.974 ( 8.228 1.168 0.000) 8.311 2.075 ( -5.384 -2.654 0.000) 6.003 2.238 ( -11.607 -0.681 0.000) 11.627 2.384 ( 1.536 1.445 0.000) 2.109 2.417 ( -1.232 2.583 0.000) 2.862 2.629 ( 6.940 6.954 0.000) 9.824 2.755 ( -5.717 6.214 0.000) 8.444 3.696 ( 2.782 -1.264 0.000) 3.055 3.698 ( 2.848 -1.335 0.000) 3.146 5.761 ( 5.149 -9.836 0.000) 11.102 5.870 ( -6.047 -10.362 0.000) 11.997 6.091 ( 4.415 -2.833 0.000) 5.246 6.198 ( -6.313 -3.847 0.000) 7.393 7.350 ( 3.688 10.610 0.000) 11.233 7.427 ( -4.061 11.320 0.000) 12.026 ======================= Grid point 36 (16/84) ======================= q-point: ( 0.27 0.27 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 6.24e-05 6.24e-05 Number of triplets: 144 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.276 ( 8.074 8.074 0.000) 11.418 1.413 ( 5.770 5.770 0.000) 8.160 1.634 ( -2.078 -2.078 0.000) 2.939 1.719 ( 4.730 4.730 0.000) 6.690 2.293 ( 2.608 2.608 0.000) 3.688 2.303 ( -5.493 -5.493 0.000) 7.769 2.363 ( 9.310 9.310 0.000) 13.167 2.528 ( -6.551 -6.551 0.000) 9.264 2.571 ( 1.361 1.361 0.000) 1.925 2.965 ( -0.360 -0.360 0.000) 0.510 3.488 ( 6.126 6.126 0.000) 8.663 3.539 ( 3.798 3.798 0.000) 5.371 5.526 ( -0.990 -0.990 0.000) 1.400 5.968 ( -8.751 -8.751 0.000) 12.375 5.986 ( -0.380 -0.380 0.000) 0.537 6.359 ( -6.431 -6.431 0.000) 9.095 7.338 ( 5.433 5.433 0.000) 7.683 7.649 ( 2.741 2.741 0.000) 3.877 ======================= Grid point 37 (17/84) ======================= q-point: ( 0.36 0.27 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 6.24e-05 6.24e-05 Number of triplets: 244 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.430 ( 5.793 4.237 0.000) 7.177 1.486 ( 1.742 4.596 0.000) 4.915 1.638 ( 3.923 0.080 0.000) 3.924 1.854 ( 8.534 5.442 0.000) 10.122 2.164 ( -7.719 -3.444 0.000) 8.452 2.353 ( 2.751 0.036 0.000) 2.752 2.385 ( -7.580 -3.809 0.000) 8.483 2.487 ( 1.744 4.554 0.000) 4.877 2.609 ( 3.915 2.374 0.000) 4.579 2.919 ( -3.899 0.490 0.000) 3.930 3.616 ( 6.056 3.266 0.000) 6.880 3.625 ( 4.573 2.332 0.000) 5.133 5.541 ( 2.156 -4.093 0.000) 4.626 5.811 ( -7.166 -8.763 0.000) 11.320 5.991 ( 1.036 -1.646 0.000) 1.945 6.229 ( -6.493 -5.734 0.000) 8.663 7.444 ( 5.275 7.702 0.000) 9.335 7.665 ( -0.883 6.180 0.000) 6.243 ======================= Grid point 38 (18/84) ======================= q-point: ( 0.45 0.27 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 6.24e-05 6.24e-05 Number of triplets: 244 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.484 ( 1.017 5.167 0.000) 5.266 1.497 ( -0.289 5.706 0.000) 5.713 1.791 ( 9.946 -1.363 0.000) 10.039 1.976 ( -6.166 -1.488 0.000) 6.343 2.053 ( 6.202 1.218 0.000) 6.320 2.224 ( -8.726 -0.664 0.000) 8.751 2.408 ( 2.911 0.656 0.000) 2.984 2.465 ( -2.636 2.042 0.000) 3.334 2.715 ( 5.854 1.448 0.000) 6.030 2.826 ( -5.323 0.708 0.000) 5.370 3.698 ( 2.289 1.625 0.000) 2.807 3.701 ( 2.150 1.843 0.000) 2.832 5.600 ( 3.749 -6.348 0.000) 7.373 5.689 ( -5.292 -7.899 0.000) 9.508 6.031 ( 3.103 -3.099 0.000) 4.385 6.113 ( -5.169 -4.543 0.000) 6.882 7.542 ( 4.652 8.697 0.000) 9.863 7.622 ( -3.311 8.225 0.000) 8.866 ======================= Grid point 48 (19/84) ======================= q-point: ( 0.36 0.36 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 6.24e-05 6.24e-05 Number of triplets: 144 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.531 ( 4.873 4.873 0.000) 6.891 1.570 ( 3.509 3.509 0.000) 4.962 1.670 ( 3.916 3.916 0.000) 5.538 1.969 ( 5.949 5.949 0.000) 8.413 2.077 ( -5.057 -5.057 0.000) 7.152 2.305 ( -4.311 -4.311 0.000) 6.097 2.363 ( 1.032 1.032 0.000) 1.459 2.543 ( -0.113 -0.113 0.000) 0.160 2.632 ( 1.654 1.654 0.000) 2.340 2.882 ( -3.693 -3.693 0.000) 5.223 3.690 ( 3.790 3.790 0.000) 5.360 3.698 ( 4.243 4.243 0.000) 6.000 5.498 ( -0.580 -0.580 0.000) 0.821 5.662 ( -6.304 -6.304 0.000) 8.915 5.969 ( -0.478 -0.478 0.000) 0.677 6.119 ( -5.300 -5.300 0.000) 7.496 7.581 ( 6.234 6.234 0.000) 8.816 7.744 ( 1.910 1.910 0.000) 2.701 ======================= Grid point 49 (20/84) ======================= q-point: ( 0.45 0.36 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 6.24e-05 6.24e-05 Number of triplets: 244 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.595 ( 1.905 5.087 0.000) 5.432 1.611 ( 0.521 5.027 0.000) 5.054 1.795 ( 7.858 2.299 0.000) 8.187 1.946 ( -7.018 -0.823 0.000) 7.066 2.100 ( 6.014 2.947 0.000) 6.697 2.212 ( -5.232 -0.570 0.000) 5.263 2.403 ( 3.203 -1.111 0.000) 3.390 2.483 ( -4.477 -0.667 0.000) 4.527 2.700 ( 4.500 -1.852 0.000) 4.866 2.794 ( -4.861 -3.226 0.000) 5.834 3.752 ( 2.049 3.362 0.000) 3.937 3.758 ( 1.523 3.385 0.000) 3.712 5.510 ( 1.677 -2.982 0.000) 3.421 5.563 ( -3.797 -4.864 0.000) 6.171 5.978 ( 1.501 -2.148 0.000) 2.620 6.029 ( -3.678 -3.807 0.000) 5.293 7.686 ( 4.276 5.844 0.000) 7.241 7.745 ( -1.633 4.298 0.000) 4.598 ======================= Grid point 60 (21/84) ======================= q-point: ( 0.45 0.45 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 6.24e-05 6.24e-05 Number of triplets: 144 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.658 ( 1.586 1.586 0.000) 2.243 1.668 ( 0.794 0.794 0.000) 1.123 1.879 ( 5.029 5.029 0.000) 7.113 1.940 ( -0.809 -0.809 0.000) 1.145 2.158 ( 2.669 2.669 0.000) 3.774 2.196 ( -1.236 -1.236 0.000) 1.748 2.384 ( 0.185 0.185 0.000) 0.262 2.431 ( -3.850 -3.850 0.000) 5.445 2.687 ( 0.871 0.871 0.000) 1.231 2.728 ( -3.035 -3.035 0.000) 4.293 3.807 ( 1.717 1.717 0.000) 2.429 3.810 ( 1.425 1.425 0.000) 2.016 5.478 ( -0.338 -0.338 0.000) 0.477 5.496 ( -2.107 -2.107 0.000) 2.980 5.953 ( -0.241 -0.241 0.000) 0.341 5.970 ( -2.004 -2.004 0.000) 2.834 7.770 ( 2.754 2.754 0.000) 3.894 7.792 ( 0.578 0.578 0.000) 0.818 ======================= Grid point 121 (22/84) ======================= q-point: ( 0.00 0.00 0.17) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 6.24e-05 6.24e-05 Number of triplets: 63 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.405 ( 0.000 0.000 18.651) 18.651 0.405 ( 0.000 0.000 18.651) 18.651 0.535 ( -0.000 0.000 24.790) 24.790 1.851 ( 0.000 0.000 -8.778) 8.778 1.851 ( 0.000 0.000 -8.778) 8.778 2.181 ( 0.000 0.000 -6.639) 6.639 2.539 ( -0.000 0.000 5.469) 5.469 2.539 ( -0.000 0.000 5.469) 5.469 2.846 ( -0.000 0.000 -5.948) 5.948 3.004 ( 0.000 0.000 -1.356) 1.356 3.004 ( -0.000 0.000 -1.356) 1.356 3.418 ( -0.000 0.000 6.462) 6.462 5.733 ( 0.000 0.000 -0.028) 0.028 5.733 ( -0.000 -0.000 -0.028) 0.028 6.011 ( 0.000 0.000 0.040) 0.040 6.596 ( 0.000 0.000 -0.111) 0.111 6.596 ( 0.000 0.000 -0.111) 0.111 9.072 ( -0.000 0.000 0.290) 0.290 ======================= Grid point 122 (23/84) ======================= q-point: ( 0.09 0.00 0.17) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 6.24e-05 6.24e-05 Number of triplets: 198 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.352 ( 9.047 0.000 8.124) 12.159 0.578 ( 14.922 0.000 12.810) 19.667 0.913 ( 24.342 0.000 17.508) 29.984 1.845 ( -3.835 0.000 -9.789) 10.513 1.872 ( 2.051 0.000 -8.358) 8.606 2.176 ( -3.151 0.000 1.695) 3.578 2.312 ( -5.564 0.000 4.388) 7.086 2.535 ( -0.492 0.000 5.173) 5.197 2.844 ( -1.213 0.000 -4.509) 4.670 2.975 ( -2.929 0.000 -1.262) 3.189 3.102 ( 7.605 0.000 2.452) 7.991 3.361 ( -2.190 0.000 5.246) 5.685 5.749 ( 1.693 0.000 -0.041) 1.694 6.011 ( 0.048 0.000 0.150) 0.158 6.298 ( 31.968 0.000 -22.322) 38.990 6.579 ( -1.748 0.000 -0.111) 1.752 6.613 ( 2.687 0.000 -1.180) 2.934 8.464 ( -40.792 0.000 25.444) 48.077 ======================= Grid point 123 (24/84) ======================= q-point: ( 0.18 0.00 0.17) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 6.24e-05 6.24e-05 Number of triplets: 198 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.655 ( 18.296 0.000 -4.537) 18.850 0.913 ( 18.220 0.000 7.612) 19.746 1.381 ( 20.824 0.000 8.920) 22.654 1.729 ( -4.367 0.000 -4.194) 6.055 1.929 ( 3.688 0.000 -7.208) 8.097 2.014 ( -9.170 0.000 6.530) 11.258 2.420 ( 8.648 0.000 -3.064) 9.174 2.519 ( -1.189 0.000 4.339) 4.499 2.785 ( -4.827 0.000 -7.626) 9.025 2.889 ( -5.788 0.000 -0.984) 5.871 3.283 ( 10.315 0.000 6.373) 12.125 3.363 ( 2.676 0.000 3.718) 4.581 5.799 ( 3.312 0.000 -0.073) 3.313 6.014 ( 0.250 0.000 0.407) 0.478 6.528 ( -3.364 0.000 -0.113) 3.366 6.541 ( -0.277 0.000 -1.150) 1.183 6.828 ( 13.016 0.000 -15.453) 20.204 7.798 ( -26.782 0.000 17.977) 32.255 ======================= Grid point 124 (25/84) ======================= q-point: ( 0.27 0.00 0.17) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 6.24e-05 6.24e-05 Number of triplets: 198 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.015 ( 17.606 0.000 -6.684) 18.832 1.275 ( 18.305 0.000 4.794) 18.923 1.512 ( -3.170 0.000 -9.009) 9.550 1.835 ( -7.990 0.000 5.017) 9.435 1.910 ( 17.612 0.000 11.628) 21.105 2.012 ( 4.573 0.000 -5.577) 7.213 2.486 ( -2.114 0.000 3.097) 3.750 2.526 ( -0.699 0.000 -3.701) 3.766 2.682 ( -3.388 0.000 -5.314) 6.302 2.749 ( -8.417 0.000 -0.534) 8.434 3.445 ( 7.283 0.000 2.892) 7.837 3.514 ( 10.903 0.000 6.031) 12.460 5.878 ( 4.726 0.000 -0.108) 4.728 6.024 ( 0.857 0.000 0.237) 0.889 6.448 ( -4.728 0.000 -0.117) 4.729 6.483 ( -5.116 0.000 1.583) 5.355 6.984 ( 3.652 0.000 -8.760) 9.491 7.387 ( -15.660 0.000 4.846) 16.393 ======================= Grid point 125 (26/84) ======================= q-point: ( 0.36 0.00 0.17) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 6.24e-05 6.24e-05 Number of triplets: 198 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.293 ( 8.260 0.000 -4.032) 9.191 1.491 ( 2.424 0.000 -7.590) 7.968 1.625 ( 17.110 0.000 2.954) 17.363 1.697 ( -3.371 0.000 2.574) 4.241 2.100 ( 4.066 0.000 -3.670) 5.478 2.229 ( 12.020 0.000 7.592) 14.217 2.386 ( -9.106 0.000 -7.481) 11.785 2.436 ( -3.028 0.000 1.586) 3.419 2.564 ( -10.131 0.000 0.055) 10.131 2.667 ( -0.739 0.000 3.277) 3.359 3.609 ( 8.742 0.000 0.859) 8.784 3.706 ( 7.780 0.000 5.350) 9.442 5.982 ( 5.768 0.000 -0.133) 5.770 6.051 ( 2.111 0.000 -0.560) 2.184 6.345 ( -5.732 0.000 -0.125) 5.733 6.355 ( -7.392 0.000 0.639) 7.420 7.011 ( -0.029 0.000 -4.288) 4.288 7.160 ( -8.022 0.000 -1.729) 8.206 ======================= Grid point 126 (27/84) ======================= q-point: ( 0.45 0.00 0.17) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 6.24e-05 6.24e-05 Number of triplets: 198 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.375 ( 3.297 0.000 -0.406) 3.322 1.460 ( -4.933 0.000 1.281) 5.097 1.833 ( 13.603 0.000 -8.114) 15.839 1.937 ( 14.231 0.000 1.411) 14.301 2.110 ( -13.638 0.000 -8.987) 16.333 2.132 ( -3.289 0.000 -1.096) 3.466 2.372 ( -2.935 0.000 -0.058) 2.936 2.391 ( -5.238 0.000 0.338) 5.249 2.483 ( 8.884 0.000 7.011) 11.317 2.616 ( -4.650 0.000 5.881) 7.497 3.756 ( 5.391 0.000 1.407) 5.571 3.798 ( 1.322 0.000 3.322) 3.576 6.101 ( 6.303 0.000 -0.140) 6.305 6.112 ( 4.109 0.000 -1.419) 4.347 6.215 ( -6.395 0.000 -1.135) 6.495 6.226 ( -6.281 0.000 -0.135) 6.283 7.011 ( 0.633 0.000 -2.780) 2.852 7.050 ( -3.559 0.000 -2.826) 4.545 ======================= Grid point 133 (28/84) ======================= q-point: ( 0.09 0.09 0.17) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 6.24e-05 6.24e-05 Number of triplets: 198 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.494 ( 11.262 11.262 1.959) 16.047 0.621 ( 8.926 8.926 12.365) 17.671 1.143 ( 18.346 18.346 13.263) 29.139 1.797 ( -4.116 -4.116 -7.367) 9.390 1.910 ( 2.777 2.777 -9.011) 9.829 2.115 ( -6.187 -6.187 6.036) 10.630 2.315 ( 3.690 3.690 -1.923) 5.562 2.558 ( 0.861 0.861 5.479) 5.613 2.802 ( -3.350 -3.350 -6.201) 7.803 3.066 ( 3.151 3.151 -1.073) 4.583 3.074 ( 1.768 1.768 4.549) 5.191 3.350 ( -0.472 -0.472 4.459) 4.509 5.685 ( -2.169 -2.169 0.132) 3.070 6.011 ( -0.038 -0.038 0.379) 0.383 6.521 ( -3.871 -3.871 -0.253) 5.480 6.540 ( 10.600 10.600 -11.327) 18.789 6.710 ( 11.334 11.334 -10.185) 18.991 8.164 ( -23.935 -23.935 24.377) 41.714 ======================= Grid point 134 (29/84) ======================= q-point: ( 0.18 0.09 0.17) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 6.24e-05 6.24e-05 Number of triplets: 363 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.755 ( 15.312 9.568 -3.237) 18.343 0.906 ( 17.374 1.091 8.065) 19.186 1.488 ( 11.579 7.188 1.157) 13.678 1.744 ( 3.346 3.515 2.025) 5.258 1.966 ( -0.225 1.409 -4.154) 4.392 1.980 ( -3.865 -1.310 1.035) 4.210 2.430 ( 5.857 0.834 -2.197) 6.311 2.556 ( -0.878 2.861 4.907) 5.748 2.722 ( -4.488 -4.048 -8.179) 10.170 2.984 ( -5.939 7.162 1.302) 9.395 3.254 ( 10.408 -2.676 4.896) 11.809 3.370 ( 3.146 0.938 3.180) 4.571 5.692 ( 2.379 -7.465 0.045) 7.835 6.011 ( 0.127 -0.280 0.546) 0.626 6.432 ( -5.054 -6.391 -0.230) 8.151 6.602 ( -0.829 2.482 0.828) 2.745 6.963 ( 9.939 10.383 -12.647) 19.145 7.714 ( -19.837 -7.328 12.842) 24.742 ======================= Grid point 135 (30/84) ======================= q-point: ( 0.27 0.09 0.17) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 6.24e-05 6.24e-05 Number of triplets: 363 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.069 ( 15.709 5.232 -5.034) 17.305 1.255 ( 17.539 -0.846 5.668) 18.451 1.511 ( -2.738 0.000 -8.734) 9.153 1.827 ( -7.065 -1.185 5.340) 8.935 2.004 ( 16.001 8.635 8.173) 19.935 2.047 ( 4.709 3.366 -5.538) 8.011 2.458 ( -4.016 -4.834 -4.078) 7.492 2.528 ( -2.312 2.979 3.192) 4.941 2.662 ( -0.936 -1.214 -3.722) 4.025 2.841 ( -8.212 7.176 0.757) 10.932 3.443 ( 8.200 -0.344 3.309) 8.849 3.498 ( 9.749 -1.236 4.103) 10.650 5.762 ( 4.444 -9.275 -0.127) 10.286 6.020 ( 0.835 -0.569 0.348) 1.069 6.323 ( -6.059 -8.447 -0.031) 10.395 6.537 ( -5.718 1.064 2.205) 6.220 7.081 ( 2.753 7.676 -5.881) 10.054 7.410 ( -11.266 2.656 0.927) 11.612 ======================= Grid point 136 (31/84) ======================= q-point: ( 0.36 0.09 0.17) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 6.24e-05 6.24e-05 Number of triplets: 363 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.313 ( 6.792 1.987 -2.934) 7.661 1.487 ( 2.772 -0.413 -4.392) 5.210 1.577 ( 11.151 -2.107 2.195) 11.558 1.748 ( 3.311 2.918 2.042) 4.863 2.118 ( 2.885 1.592 -4.054) 5.224 2.282 ( 3.720 2.983 0.911) 4.855 2.332 ( -0.622 -1.957 -2.077) 2.921 2.472 ( -3.003 3.393 1.790) 4.872 2.590 ( -8.220 -0.074 3.175) 8.813 2.719 ( -3.061 6.109 0.391) 6.844 3.606 ( 8.213 -0.227 1.047) 8.282 3.681 ( 7.692 -2.329 4.600) 9.260 5.859 ( 5.258 -9.898 -0.222) 11.210 6.050 ( 2.417 -0.801 -0.358) 2.572 6.198 ( -6.431 -9.550 -0.008) 11.513 6.395 ( -8.031 -0.533 0.699) 8.079 7.104 ( 0.426 7.819 -2.637) 8.263 7.249 ( -5.787 8.371 -3.680) 10.821 ======================= Grid point 137 (32/84) ======================= q-point: ( 0.45 0.09 0.17) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 6.24e-05 6.24e-05 Number of triplets: 363 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.381 ( 2.868 0.815 0.238) 2.991 1.455 ( -4.331 -0.161 2.265) 4.890 1.803 ( 12.922 -1.997 -6.078) 14.419 1.964 ( 11.280 1.384 0.394) 11.371 2.060 ( -8.331 -2.275 -5.710) 10.353 2.180 ( -4.956 2.529 -3.250) 6.444 2.393 ( -2.580 1.496 0.704) 3.064 2.407 ( -4.511 1.300 1.753) 5.011 2.537 ( 6.885 5.142 4.947) 9.916 2.654 ( -4.452 4.113 3.381) 6.940 3.741 ( 4.821 -1.356 1.536) 5.238 3.775 ( 1.582 -2.171 3.098) 4.101 5.964 ( 5.453 -10.066 -0.278) 11.452 6.075 ( -5.890 -9.839 -0.246) 11.470 6.121 ( 4.859 -1.159 -1.048) 5.104 6.242 ( -7.207 -1.262 -0.868) 7.368 7.118 ( 1.316 9.314 -2.443) 9.718 7.163 ( -3.257 9.993 -3.391) 11.044 ======================= Grid point 145 (33/84) ======================= q-point: ( 0.18 0.18 0.17) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 6.24e-05 6.24e-05 Number of triplets: 198 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.997 ( 12.930 12.930 -3.099) 18.547 0.998 ( 9.588 9.588 8.060) 15.774 1.542 ( -0.819 -0.819 -8.197) 8.278 1.876 ( -1.618 -1.618 8.516) 8.818 1.949 ( 10.649 10.649 4.879) 15.830 2.045 ( 3.733 3.733 -9.334) 10.723 2.429 ( -1.833 -1.833 -2.155) 3.372 2.599 ( 1.121 1.121 5.309) 5.540 2.660 ( -1.917 -1.917 -7.097) 7.597 3.083 ( -1.205 -1.205 8.078) 8.255 3.244 ( 5.689 5.689 -0.469) 8.059 3.408 ( 3.083 3.083 1.928) 4.767 5.592 ( -2.176 -2.176 0.347) 3.096 6.004 ( -0.326 -0.326 0.542) 0.712 6.295 ( -7.451 -7.451 -0.378) 10.543 6.605 ( -2.591 -2.591 3.211) 4.872 7.137 ( 6.379 6.379 -5.812) 10.732 7.572 ( -5.969 -5.969 1.654) 8.602 ======================= Grid point 146 (34/84) ======================= q-point: ( 0.27 0.18 0.17) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 6.24e-05 6.24e-05 Number of triplets: 363 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.199 ( 11.164 7.184 1.780) 13.395 1.289 ( 14.499 5.122 2.420) 15.566 1.514 ( -1.047 0.360 -7.566) 7.647 1.797 ( -3.673 -1.482 5.051) 6.419 2.113 ( 3.196 3.701 -8.082) 9.447 2.211 ( 12.794 10.632 5.713) 17.589 2.349 ( -5.759 -5.929 -5.379) 9.861 2.595 ( -1.686 2.963 3.768) 5.081 2.632 ( -1.644 -1.847 0.091) 2.474 2.981 ( -6.662 5.842 3.994) 9.719 3.428 ( 10.406 -0.268 2.083) 10.616 3.497 ( 5.959 1.482 1.238) 6.264 5.598 ( 2.333 -6.241 0.202) 6.666 6.003 ( 0.334 -0.975 0.276) 1.067 6.145 ( -7.653 -9.319 -0.256) 12.062 6.502 ( -7.358 -4.375 3.001) 9.071 7.220 ( 2.793 6.148 -1.494) 6.916 7.491 ( -2.788 4.948 -5.247) 7.732 ======================= Grid point 147 (35/84) ======================= q-point: ( 0.36 0.18 0.17) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 6.24e-05 6.24e-05 Number of triplets: 363 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.372 ( 4.569 4.026 0.322) 6.098 1.490 ( 3.195 1.336 2.004) 4.001 1.567 ( 8.340 0.746 -1.716) 8.547 1.801 ( 6.437 2.826 1.844) 7.268 2.140 ( -3.038 -0.391 -4.703) 5.613 2.246 ( -2.136 -1.715 -7.781) 8.249 2.413 ( 6.505 5.388 3.286) 9.063 2.524 ( -5.799 -0.990 2.378) 6.345 2.593 ( -0.799 3.308 5.333) 6.327 2.859 ( -5.468 6.604 0.363) 8.582 3.606 ( 7.245 0.309 1.626) 7.432 3.632 ( 7.000 -1.792 2.410) 7.618 5.667 ( 4.303 -8.544 0.006) 9.566 5.999 ( -7.023 -10.180 -0.118) 12.368 6.024 ( 1.833 -1.763 -0.233) 2.554 6.342 ( -8.328 -4.388 0.899) 9.457 7.269 ( 2.466 8.446 -1.328) 8.898 7.439 ( -2.778 9.650 -5.523) 11.460 ======================= Grid point 148 (36/84) ======================= q-point: ( 0.45 0.18 0.17) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 6.24e-05 6.24e-05 Number of triplets: 363 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.421 ( 2.095 3.479 1.748) 4.421 1.472 ( -2.845 2.209 3.693) 5.159 1.772 ( 11.136 -1.111 -3.927) 11.860 1.962 ( -3.450 -1.435 -2.950) 4.761 2.045 ( 6.198 0.761 -0.640) 6.277 2.224 ( -4.979 1.896 -1.932) 5.667 2.408 ( -2.531 -0.441 1.604) 3.029 2.433 ( -2.609 1.609 1.053) 3.241 2.657 ( 5.533 6.047 2.604) 8.600 2.761 ( -4.921 5.616 0.595) 7.491 3.714 ( 3.458 -0.998 1.762) 4.008 3.728 ( 2.194 -2.074 2.401) 3.857 5.760 ( 5.142 -9.763 -0.056) 11.035 5.870 ( -6.040 -10.314 -0.060) 11.953 6.083 ( 4.252 -2.531 -0.723) 5.001 6.192 ( -6.747 -3.510 -0.530) 7.624 7.321 ( 2.854 10.440 -2.460) 11.099 7.380 ( -3.105 11.040 -4.019) 12.152 ======================= Grid point 157 (37/84) ======================= q-point: ( 0.27 0.27 0.17) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 6.24e-05 6.24e-05 Number of triplets: 198 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.341 ( 7.569 7.569 5.973) 12.258 1.437 ( 8.169 8.169 0.980) 11.594 1.528 ( 1.238 1.238 -5.574) 5.843 1.786 ( 1.064 1.064 3.478) 3.790 2.180 ( 2.978 2.978 -8.735) 9.697 2.227 ( -6.126 -6.126 -5.517) 10.271 2.401 ( 7.974 7.974 2.821) 11.625 2.569 ( -3.966 -3.966 2.944) 6.335 2.643 ( 1.169 1.169 4.896) 5.168 3.018 ( -2.247 -2.247 4.318) 5.362 3.485 ( 6.140 6.140 -0.235) 8.686 3.553 ( 4.054 4.054 1.255) 5.869 5.529 ( -1.077 -1.077 0.222) 1.539 5.966 ( -8.624 -8.624 -0.212) 12.198 5.987 ( -0.543 -0.543 0.110) 0.775 6.383 ( -7.181 -7.181 2.121) 10.375 7.330 ( 5.188 5.188 -0.710) 7.371 7.573 ( 2.895 2.895 -6.591) 7.759 ======================= Grid point 158 (38/84) ======================= q-point: ( 0.36 0.27 0.17) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 6.24e-05 6.24e-05 Number of triplets: 363 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.470 ( 4.132 5.756 3.586) 7.941 1.544 ( 2.070 3.720 3.049) 5.237 1.594 ( 6.560 1.979 -1.104) 6.940 1.873 ( 7.840 4.727 1.046) 9.214 2.092 ( -6.950 -3.651 -4.989) 9.302 2.247 ( 3.169 0.974 -7.424) 8.131 2.463 ( -5.552 -3.690 3.709) 7.629 2.505 ( 0.606 3.416 1.939) 3.974 2.666 ( 2.282 2.480 4.265) 5.436 2.935 ( -5.188 0.600 1.392) 5.405 3.622 ( 6.589 2.325 0.541) 7.008 3.644 ( 4.728 2.523 1.634) 5.602 5.542 ( 2.066 -4.140 0.048) 4.627 5.810 ( -7.111 -8.740 -0.088) 11.268 5.990 ( 0.955 -1.509 -0.065) 1.787 6.239 ( -7.099 -5.738 0.875) 9.170 7.426 ( 4.596 7.360 -1.524) 8.810 7.599 ( -0.183 6.284 -5.739) 8.513 ======================= Grid point 159 (39/84) ======================= q-point: ( 0.45 0.27 0.17) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 6.24e-05 6.24e-05 Number of triplets: 363 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.518 ( 1.717 6.102 3.059) 7.038 1.547 ( -1.069 5.197 3.972) 6.628 1.758 ( 9.034 -0.255 -1.971) 9.250 1.927 ( -7.511 -1.922 -3.582) 8.541 2.079 ( 9.580 2.544 1.845) 10.082 2.253 ( -5.854 1.040 0.294) 5.953 2.386 ( 1.383 -1.636 -0.640) 2.236 2.460 ( -4.219 0.852 -0.726) 4.365 2.741 ( 4.596 2.015 2.235) 5.493 2.834 ( -4.915 1.346 0.800) 5.159 3.715 ( 2.477 1.107 1.257) 2.990 3.717 ( 2.164 1.413 1.641) 3.061 5.600 ( 3.735 -6.386 -0.037) 7.398 5.688 ( -5.287 -7.916 -0.041) 9.519 6.030 ( 3.135 -2.707 -0.119) 4.144 6.114 ( -5.440 -4.126 0.123) 6.829 7.509 ( 3.788 8.407 -2.860) 9.655 7.571 ( -2.445 8.091 -4.362) 9.512 ======================= Grid point 169 (40/84) ======================= q-point: ( 0.36 0.36 0.17) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 6.24e-05 6.24e-05 Number of triplets: 198 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.580 ( 4.526 4.526 4.452) 7.797 1.612 ( 3.150 3.150 1.883) 4.837 1.657 ( 4.714 4.714 0.944) 6.733 1.971 ( 2.000 2.000 -1.398) 3.155 2.028 ( 0.266 0.266 -1.532) 1.578 2.271 ( 1.631 1.631 -7.187) 7.549 2.381 ( -4.440 -4.440 4.749) 7.873 2.537 ( -1.266 -1.266 -0.287) 1.813 2.691 ( 1.244 1.244 4.154) 4.511 2.897 ( -3.549 -3.549 1.528) 5.246 3.696 ( 4.298 4.298 -0.151) 6.080 3.709 ( 3.581 3.581 1.611) 5.314 5.497 ( -0.648 -0.648 -0.070) 0.919 5.661 ( -6.306 -6.306 -0.064) 8.919 5.971 ( -0.293 -0.293 0.215) 0.467 6.128 ( -5.319 -5.319 0.846) 7.570 7.554 ( 5.660 5.660 -2.321) 8.334 7.683 ( 2.293 2.293 -5.292) 6.207 ======================= Grid point 170 (41/84) ======================= q-point: ( 0.45 0.36 0.17) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 6.24e-05 6.24e-05 Number of triplets: 363 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.637 ( 1.889 5.167 3.633) 6.593 1.654 ( 0.511 4.765 3.644) 6.020 1.774 ( 6.555 2.394 -1.230) 7.086 1.897 ( -5.704 -0.824 -3.301) 6.641 2.143 ( 7.049 3.901 3.140) 8.647 2.267 ( -4.960 0.456 2.228) 5.457 2.345 ( 3.783 -2.409 -3.324) 5.582 2.453 ( -6.044 -1.887 -2.276) 6.729 2.742 ( 3.564 -1.128 3.142) 4.883 2.819 ( -4.133 -2.314 2.095) 5.179 3.762 ( 1.923 3.056 0.327) 3.626 3.764 ( 1.619 2.935 1.016) 3.503 5.509 ( 1.676 -3.037 -0.130) 3.472 5.562 ( -3.827 -4.907 -0.097) 6.224 5.984 ( 1.671 -1.799 0.525) 2.511 6.038 ( -3.771 -3.500 0.753) 5.200 7.646 ( 3.622 5.523 -3.387) 7.423 7.693 ( -1.058 4.315 -4.457) 6.293 ======================= Grid point 181 (42/84) ======================= q-point: ( 0.45 0.45 0.17) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 6.24e-05 6.24e-05 Number of triplets: 198 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.697 ( 1.465 1.465 3.575) 4.132 1.708 ( 0.674 0.674 3.564) 3.690 1.849 ( 4.074 4.074 -2.054) 6.117 1.894 ( -0.329 -0.329 -3.192) 3.225 2.224 ( 3.761 3.761 4.775) 7.148 2.269 ( -0.775 -0.775 4.703) 4.829 2.311 ( 0.450 0.450 -5.912) 5.946 2.382 ( -4.921 -4.921 -2.960) 7.563 2.732 ( 0.648 0.648 3.331) 3.455 2.767 ( -2.574 -2.574 2.957) 4.690 3.811 ( 1.480 1.480 0.083) 2.095 3.811 ( 1.417 1.417 0.403) 2.044 5.476 ( -0.348 -0.348 -0.190) 0.528 5.494 ( -2.141 -2.141 -0.167) 3.032 5.965 ( -0.063 -0.063 0.984) 0.988 5.983 ( -1.933 -1.933 1.080) 2.940 7.725 ( 2.475 2.475 -3.908) 5.246 7.742 ( 0.745 0.745 -4.296) 4.423 ======================= Grid point 242 (43/84) ======================= q-point: ( 0.00 0.00 0.33) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 6.24e-05 6.24e-05 Number of triplets: 84 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.770 ( 0.000 0.000 15.265) 15.265 0.770 ( -0.000 0.000 15.265) 15.265 1.031 ( 0.000 0.000 21.544) 21.544 1.634 ( -0.000 0.000 -10.774) 10.774 1.634 ( 0.000 0.000 -10.774) 10.774 1.967 ( 0.000 0.000 -12.987) 12.987 2.657 ( 0.000 0.000 4.953) 4.953 2.657 ( -0.000 -0.000 4.953) 4.953 2.748 ( 0.000 0.000 -2.931) 2.931 2.965 ( -0.000 -0.000 -2.090) 2.090 2.965 ( -0.000 0.000 -2.090) 2.090 3.539 ( -0.000 -0.000 4.332) 4.332 5.732 ( -0.000 -0.000 -0.028) 0.028 5.732 ( 0.000 0.000 -0.028) 0.028 6.012 ( 0.000 0.000 0.040) 0.040 6.593 ( 0.000 -0.000 -0.111) 0.111 6.593 ( 0.000 -0.000 -0.111) 0.111 9.078 ( -0.000 0.000 0.290) 0.290 ======================= Grid point 243 (44/84) ======================= q-point: ( 0.09 0.00 0.33) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 6.24e-05 6.24e-05 Number of triplets: 204 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.666 ( -4.511 0.000 17.975) 18.532 0.870 ( 9.450 0.000 13.282) 16.301 1.215 ( 11.576 0.000 6.234) 13.148 1.636 ( 1.849 0.000 -4.326) 4.705 1.665 ( 3.062 0.000 -10.272) 10.719 2.062 ( 9.089 0.000 -10.128) 13.608 2.459 ( -12.784 0.000 6.968) 14.559 2.646 ( -1.126 0.000 4.683) 4.817 2.734 ( -3.700 0.000 -5.074) 6.280 2.939 ( -2.659 0.000 -1.946) 3.295 3.130 ( 12.600 0.000 0.589) 12.614 3.475 ( -3.898 0.000 4.383) 5.866 5.748 ( 1.664 0.000 -0.041) 1.665 6.005 ( 4.635 0.000 -1.373) 4.834 6.060 ( 21.207 0.000 -3.675) 21.523 6.576 ( -1.749 0.000 -0.112) 1.753 6.604 ( 1.023 0.000 -0.148) 1.033 8.734 ( -30.961 0.000 5.313) 31.414 ======================= Grid point 244 (45/84) ======================= q-point: ( 0.18 0.00 0.33) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 6.24e-05 6.24e-05 Number of triplets: 204 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.691 ( 7.245 0.000 8.377) 11.075 1.109 ( 14.186 0.000 9.802) 17.243 1.312 ( -0.936 0.000 -13.570) 13.602 1.750 ( 5.449 0.000 -8.915) 10.449 1.817 ( 15.599 0.000 11.941) 19.644 2.194 ( -7.184 0.000 7.365) 10.289 2.310 ( 7.815 0.000 -6.300) 10.038 2.612 ( -2.365 0.000 3.907) 4.567 2.623 ( -7.026 0.000 -7.365) 10.179 2.861 ( -5.261 0.000 -1.519) 5.476 3.391 ( 13.266 0.000 3.555) 13.734 3.444 ( 1.041 0.000 3.296) 3.456 5.797 ( 3.269 0.000 -0.073) 3.270 6.021 ( 0.406 0.000 0.233) 0.468 6.489 ( 13.906 0.000 -3.242) 14.279 6.526 ( -3.367 0.000 -0.113) 3.369 6.643 ( 4.917 0.000 -3.292) 5.917 8.047 ( -35.264 0.000 6.427) 35.844 ======================= Grid point 245 (46/84) ======================= q-point: ( 0.27 0.00 0.33) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 6.24e-05 6.24e-05 Number of triplets: 204 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.912 ( 13.940 0.000 -1.731) 14.047 1.287 ( -0.131 0.000 -11.095) 11.095 1.405 ( 15.531 0.000 6.843) 16.972 1.872 ( 6.756 0.000 -7.022) 9.744 1.985 ( -9.065 0.000 8.310) 12.298 2.156 ( 14.374 0.000 10.659) 17.895 2.396 ( -6.762 0.000 -7.661) 10.218 2.553 ( -3.686 0.000 2.717) 4.579 2.571 ( 6.620 0.000 -5.383) 8.532 2.734 ( -7.660 0.000 -0.835) 7.705 3.503 ( 5.170 0.000 2.343) 5.676 3.641 ( 11.334 0.000 4.836) 12.323 5.876 ( 4.689 0.000 -0.108) 4.690 6.027 ( 0.276 0.000 0.090) 0.290 6.446 ( -4.735 0.000 -0.117) 4.736 6.533 ( -4.366 0.000 2.943) 5.265 6.819 ( 7.805 0.000 -6.459) 10.131 7.444 ( -24.551 0.000 0.926) 24.569 ======================= Grid point 246 (47/84) ======================= q-point: ( 0.36 0.00 0.33) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 6.24e-05 6.24e-05 Number of triplets: 204 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.189 ( 12.665 0.000 -4.767) 13.532 1.339 ( 6.206 0.000 -5.763) 8.469 1.707 ( 14.933 0.000 4.465) 15.586 1.796 ( -9.145 0.000 6.210) 11.055 2.006 ( 6.564 0.000 -4.835) 8.153 2.174 ( -12.128 0.000 -8.451) 14.782 2.435 ( 11.243 0.000 7.163) 13.331 2.468 ( -4.805 0.000 1.273) 4.971 2.565 ( -9.298 0.000 0.012) 9.298 2.695 ( 3.912 0.000 -0.470) 3.940 3.639 ( 8.196 0.000 1.526) 8.337 3.818 ( 6.230 0.000 4.498) 7.684 5.979 ( 5.749 0.000 -0.133) 5.751 6.037 ( 0.977 0.000 -0.652) 1.174 6.342 ( -5.743 0.000 -0.125) 5.744 6.381 ( -10.070 0.000 1.694) 10.211 6.913 ( 2.444 0.000 -4.324) 4.967 7.107 ( -10.417 0.000 -2.727) 10.768 ======================= Grid point 247 (48/84) ======================= q-point: ( 0.45 0.00 0.33) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 6.24e-05 6.24e-05 Number of triplets: 204 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.375 ( 7.605 0.000 0.731) 7.640 1.480 ( 1.111 0.000 -0.610) 1.268 1.696 ( 4.116 0.000 -2.935) 5.056 1.916 ( -13.569 0.000 -8.721) 16.130 1.977 ( 11.775 0.000 2.155) 11.971 2.099 ( 1.025 0.000 -1.866) 2.129 2.373 ( -3.945 0.000 0.149) 3.948 2.396 ( -6.264 0.000 0.156) 6.266 2.617 ( 7.118 0.000 4.949) 8.669 2.710 ( -2.213 0.000 2.784) 3.556 3.795 ( 6.717 0.000 1.854) 6.969 3.873 ( -0.753 0.000 3.163) 3.251 6.079 ( 3.624 0.000 -1.386) 3.880 6.098 ( 6.303 0.000 -0.140) 6.305 6.192 ( -8.046 0.000 -0.812) 8.087 6.223 ( -6.292 0.000 -0.135) 6.293 6.943 ( 1.228 0.000 -3.126) 3.358 6.983 ( -3.391 0.000 -2.894) 4.458 ======================= Grid point 254 (49/84) ======================= q-point: ( 0.09 0.09 0.33) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 6.24e-05 6.24e-05 Number of triplets: 204 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.686 ( 1.730 1.730 14.432) 14.638 0.909 ( 6.441 6.441 13.436) 16.233 1.299 ( 4.582 4.582 -4.903) 8.126 1.686 ( 6.571 6.571 4.495) 10.323 1.689 ( 2.613 2.613 -10.912) 11.521 2.137 ( 6.669 6.669 -7.407) 11.992 2.345 ( -8.185 -8.185 6.385) 13.219 2.670 ( -5.081 -5.081 -5.926) 9.314 2.670 ( 0.592 0.592 4.438) 4.516 3.037 ( 3.603 3.603 -1.455) 5.299 3.137 ( 4.576 4.576 1.718) 6.696 3.448 ( -1.752 -1.752 3.921) 4.639 5.687 ( -2.028 -2.028 0.062) 2.868 6.021 ( 0.260 0.260 0.442) 0.575 6.321 ( 20.082 20.082 -6.368) 29.105 6.515 ( -4.001 -4.001 -0.254) 5.664 6.657 ( 3.193 3.193 -0.304) 4.526 8.464 ( -24.785 -24.785 6.855) 35.716 ======================= Grid point 255 (50/84) ======================= q-point: ( 0.18 0.09 0.33) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 6.24e-05 6.24e-05 Number of triplets: 364 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.776 ( 8.172 8.043 6.093) 12.985 1.118 ( 13.511 1.808 10.829) 17.409 1.319 ( -1.337 0.432 -13.458) 13.531 1.765 ( 5.071 1.732 -10.071) 11.408 1.913 ( 14.574 8.785 11.175) 20.359 2.140 ( -7.656 -4.765 8.246) 12.220 2.336 ( 7.259 2.442 -6.588) 10.103 2.558 ( -5.216 -4.206 -6.975) 9.672 2.656 ( -1.920 3.040 3.844) 5.263 2.984 ( -5.847 10.601 -0.738) 12.129 3.348 ( 12.881 -4.305 3.392) 13.999 3.441 ( 1.460 -0.147 2.868) 3.222 5.693 ( 2.196 -7.002 0.021) 7.338 6.024 ( 0.141 -0.079 0.571) 0.594 6.427 ( -4.911 -6.746 -0.243) 8.348 6.621 ( 5.403 7.398 0.857) 9.201 6.763 ( 10.266 10.822 -6.321) 16.200 7.901 ( -29.273 -13.591 5.033) 32.665 ======================= Grid point 256 (51/84) ======================= q-point: ( 0.27 0.09 0.33) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 6.24e-05 6.24e-05 Number of triplets: 364 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.993 ( 13.043 7.831 -1.098) 15.253 1.297 ( 0.392 1.159 -9.534) 9.612 1.410 ( 15.249 0.727 7.286) 16.916 1.881 ( 6.477 1.040 -7.984) 10.333 1.964 ( -8.306 -2.109 7.101) 11.129 2.212 ( 12.807 5.236 8.703) 16.345 2.334 ( -6.883 -4.954 -6.407) 10.629 2.576 ( 3.149 1.221 -2.712) 4.331 2.607 ( -0.387 4.122 1.570) 4.427 2.839 ( -8.529 9.295 -0.590) 12.629 3.503 ( 5.364 0.073 2.211) 5.802 3.598 ( 11.405 -4.171 4.216) 12.855 5.759 ( 4.292 -8.981 -0.108) 9.954 6.027 ( 0.259 -0.469 0.323) 0.626 6.321 ( -5.860 -8.843 -0.114) 10.609 6.599 ( -5.909 2.578 3.393) 7.285 6.951 ( 6.773 10.981 -5.741) 14.121 7.410 ( -19.039 -2.772 -0.691) 19.252 ======================= Grid point 257 (52/84) ======================= q-point: ( 0.36 0.09 0.33) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 6.24e-05 6.24e-05 Number of triplets: 364 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.245 ( 10.824 5.521 -3.046) 12.527 1.354 ( 6.487 1.590 -5.370) 8.571 1.697 ( 11.074 -0.707 6.561) 12.891 1.810 ( -4.028 1.221 4.212) 5.955 2.014 ( 6.097 0.715 -5.403) 8.178 2.138 ( -10.298 -3.013 -7.843) 13.291 2.445 ( 7.456 1.284 5.353) 9.268 2.510 ( -3.938 3.428 1.437) 5.415 2.633 ( -6.712 4.503 1.460) 8.213 2.719 ( 0.879 3.842 -0.732) 4.008 3.638 ( 7.857 -0.038 1.540) 8.007 3.780 ( 6.614 -3.675 4.059) 8.586 5.854 ( 5.171 -9.697 -0.205) 10.992 6.041 ( 1.425 -0.627 -0.379) 1.602 6.198 ( -6.529 -9.802 -0.010) 11.777 6.419 ( -10.894 -0.263 1.480) 10.997 7.032 ( 2.103 10.073 -3.783) 10.964 7.166 ( -6.914 5.662 -3.400) 9.561 ======================= Grid point 258 (53/84) ======================= q-point: ( 0.45 0.09 0.33) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 6.24e-05 6.24e-05 Number of triplets: 364 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.398 ( 6.601 2.397 1.512) 7.184 1.491 ( 0.772 1.303 0.014) 1.514 1.702 ( 4.406 0.732 -1.814) 4.821 1.898 ( -11.121 -1.293 -6.643) 13.019 2.003 ( 11.030 2.172 1.188) 11.304 2.119 ( 1.362 1.789 -2.715) 3.525 2.401 ( -4.003 2.155 0.162) 4.549 2.426 ( -6.598 2.172 0.240) 6.951 2.641 ( 5.530 2.756 4.080) 7.404 2.719 ( -2.006 1.268 2.210) 3.243 3.782 ( 5.959 -1.189 1.904) 6.368 3.845 ( -0.084 -2.629 2.993) 3.985 5.958 ( 5.379 -9.637 -0.296) 11.040 6.070 ( -6.022 -9.374 -0.192) 11.143 6.097 ( 4.322 -1.199 -1.024) 4.600 6.224 ( -8.377 -1.275 -0.686) 8.501 7.057 ( 0.951 9.809 -2.967) 10.292 7.085 ( -2.245 9.015 -3.176) 9.819 ======================= Grid point 266 (54/84) ======================= q-point: ( 0.18 0.18 0.33) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 6.24e-05 6.24e-05 Number of triplets: 204 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.974 ( 11.184 11.184 1.907) 15.932 1.214 ( 8.282 8.282 11.386) 16.334 1.327 ( 0.600 0.600 -11.327) 11.358 1.819 ( 3.747 3.747 -11.347) 12.523 2.023 ( -4.945 -4.945 6.795) 9.751 2.133 ( 10.711 10.711 9.439) 17.847 2.340 ( -3.755 -3.755 -5.721) 7.806 2.534 ( 2.889 2.889 -5.269) 6.668 2.698 ( 0.811 0.811 3.593) 3.772 3.221 ( -0.526 -0.526 4.661) 4.720 3.233 ( 6.016 6.016 -0.504) 8.523 3.453 ( 1.844 1.844 1.979) 3.274 5.600 ( -2.114 -2.114 0.284) 3.003 6.018 ( -0.488 -0.488 0.600) 0.915 6.286 ( -7.433 -7.433 -0.381) 10.518 6.685 ( -0.903 -0.903 3.911) 4.114 7.002 ( 11.196 11.196 -6.148) 16.986 7.595 ( -15.162 -15.162 0.498) 21.448 ======================= Grid point 267 (55/84) ======================= q-point: ( 0.27 0.18 0.33) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 6.24e-05 6.24e-05 Number of triplets: 364 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.195 ( 11.195 11.712 -0.444) 16.208 1.341 ( 1.811 3.776 -5.441) 6.865 1.442 ( 13.294 2.621 7.487) 15.481 1.909 ( -0.622 -0.299 -1.165) 1.354 1.916 ( 0.778 -0.311 -3.213) 3.321 2.220 ( -7.155 -5.516 -6.230) 10.974 2.344 ( 9.359 6.573 5.840) 12.841 2.606 ( 2.042 1.601 -1.084) 2.812 2.691 ( -0.761 3.559 3.058) 4.754 3.043 ( -10.102 9.774 1.662) 14.154 3.485 ( 11.612 -4.562 2.734) 12.772 3.526 ( 5.862 0.904 1.243) 6.060 5.603 ( 2.085 -5.987 0.192) 6.342 6.010 ( -0.177 -1.146 0.296) 1.197 6.139 ( -7.451 -9.364 -0.276) 11.970 6.580 ( -9.341 -4.720 3.797) 11.133 7.166 ( 5.495 9.675 -3.492) 11.661 7.377 ( -6.496 0.200 -4.328) 7.808 ======================= Grid point 268 (56/84) ======================= q-point: ( 0.36 0.18 0.33) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 6.24e-05 6.24e-05 Number of triplets: 364 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.388 ( 3.842 6.897 -0.158) 7.896 1.411 ( 9.664 5.846 -3.246) 11.752 1.690 ( 7.566 0.165 8.144) 11.118 1.838 ( 1.939 1.584 2.096) 3.265 2.026 ( 1.759 0.025 -5.737) 6.000 2.080 ( -3.166 -2.216 -7.576) 8.505 2.479 ( 3.205 1.759 2.448) 4.400 2.560 ( -5.395 1.095 1.035) 5.602 2.698 ( 0.377 3.315 4.129) 5.309 2.859 ( -7.268 8.143 -0.408) 10.922 3.644 ( 6.842 0.917 1.682) 7.106 3.691 ( 7.656 -4.608 2.630) 9.315 5.667 ( 4.151 -8.340 0.021) 9.316 5.996 ( -6.887 -10.186 -0.109) 12.296 6.018 ( 1.131 -1.620 -0.263) 1.993 6.367 ( -10.962 -4.540 1.269) 11.932 7.234 ( 1.984 9.388 -1.900) 9.782 7.309 ( -1.573 8.322 -5.440) 10.065 ======================= Grid point 269 (57/84) ======================= q-point: ( 0.45 0.18 0.33) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 6.24e-05 6.24e-05 Number of triplets: 364 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.470 ( 4.623 4.747 2.357) 7.033 1.537 ( 0.163 3.476 1.576) 3.820 1.727 ( 4.585 1.683 0.450) 4.905 1.878 ( -8.383 -0.689 -4.012) 9.319 2.049 ( 11.371 2.391 0.616) 11.636 2.160 ( 2.427 2.135 -3.684) 4.901 2.432 ( -5.477 0.346 0.643) 5.525 2.443 ( -5.093 -0.326 -0.086) 5.104 2.723 ( 2.579 4.705 3.088) 6.191 2.776 ( -2.637 4.363 0.541) 5.126 3.757 ( 4.029 -0.969 1.951) 4.580 3.784 ( 1.636 -3.112 2.416) 4.266 5.759 ( 5.122 -9.625 -0.047) 10.903 5.868 ( -6.024 -10.234 -0.056) 11.875 6.066 ( 3.960 -1.932 -0.722) 4.465 6.180 ( -7.732 -2.898 -0.444) 8.269 7.263 ( 1.208 10.217 -2.560) 10.602 7.286 ( -1.112 10.431 -4.106) 11.265 ======================= Grid point 278 (58/84) ======================= q-point: ( 0.27 0.27 0.33) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 6.24e-05 6.24e-05 Number of triplets: 204 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.376 ( 6.052 6.052 -4.206) 9.537 1.498 ( 9.867 9.867 0.347) 13.959 1.511 ( 6.449 6.449 9.719) 13.328 1.864 ( -1.921 -1.921 4.123) 4.938 1.970 ( 3.772 3.772 -10.800) 12.046 2.108 ( -5.679 -5.679 -5.267) 9.604 2.458 ( 4.332 4.332 2.077) 6.469 2.625 ( -0.272 -0.272 1.990) 2.026 2.732 ( 0.908 0.908 3.112) 3.366 3.112 ( -4.489 -4.489 3.782) 7.390 3.480 ( 6.164 6.164 -0.238) 8.720 3.584 ( 4.466 4.466 1.472) 6.484 5.534 ( -1.236 -1.236 0.214) 1.762 5.961 ( -8.504 -8.504 -0.199) 12.029 5.990 ( -0.747 -0.747 0.105) 1.062 6.436 ( -8.910 -8.910 2.498) 12.846 7.311 ( 5.234 5.234 -1.043) 7.475 7.416 ( 2.967 2.967 -6.833) 8.018 ======================= Grid point 279 (59/84) ======================= q-point: ( 0.36 0.27 0.33) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 6.24e-05 6.24e-05 Number of triplets: 364 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.485 ( 5.225 5.168 -2.563) 7.783 1.587 ( 4.014 8.786 5.106) 10.926 1.708 ( 4.995 1.658 7.420) 9.097 1.884 ( 6.423 3.649 0.167) 7.389 1.994 ( -5.000 -2.541 -3.902) 6.832 2.071 ( 5.976 0.732 -8.839) 10.694 2.489 ( -1.840 -1.333 -0.073) 2.273 2.573 ( -5.062 0.604 2.884) 5.857 2.752 ( 1.555 1.584 3.267) 3.949 2.968 ( -7.583 1.849 1.465) 7.941 3.636 ( 7.663 0.210 0.669) 7.695 3.683 ( 4.951 2.810 1.730) 5.950 5.543 ( 1.887 -4.238 0.051) 4.640 5.808 ( -7.004 -8.689 -0.089) 11.161 5.989 ( 0.793 -1.230 -0.069) 1.465 6.261 ( -8.420 -5.863 0.994) 10.308 7.391 ( 3.230 6.712 -1.449) 7.588 7.462 ( 1.379 6.571 -6.068) 9.050 ======================= Grid point 280 (60/84) ======================= q-point: ( 0.45 0.27 0.33) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 6.24e-05 6.24e-05 Number of triplets: 364 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.576 ( 3.904 5.816 1.232) 7.113 1.629 ( -0.833 5.652 3.340) 6.618 1.762 ( 4.048 1.728 2.766) 5.198 1.868 ( -5.864 -0.456 -1.508) 6.072 2.102 ( 10.728 3.205 0.071) 11.197 2.194 ( 4.335 1.183 -4.334) 6.243 2.396 ( -5.057 -2.980 0.012) 5.870 2.445 ( -7.143 0.071 0.044) 7.143 2.794 ( 2.586 2.103 2.341) 4.073 2.855 ( -3.979 2.676 0.949) 4.888 3.745 ( 3.093 -0.345 1.352) 3.394 3.755 ( 1.917 0.910 1.700) 2.719 5.599 ( 3.703 -6.466 -0.038) 7.451 5.687 ( -5.279 -7.949 -0.044) 9.542 6.027 ( 3.210 -1.922 -0.119) 3.744 6.118 ( -6.019 -3.324 0.151) 6.877 7.442 ( 2.003 7.829 -2.864) 8.574 7.468 ( -0.613 7.846 -4.490) 9.060 ======================= Grid point 290 (61/84) ======================= q-point: ( 0.36 0.36 0.33) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 6.24e-05 6.24e-05 Number of triplets: 204 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.594 ( 5.629 5.629 -1.391) 8.081 1.707 ( 3.526 3.526 7.130) 8.700 1.751 ( 2.179 2.179 4.848) 5.745 1.921 ( -2.707 -2.707 -1.659) 4.172 2.026 ( 8.277 8.277 -0.101) 11.706 2.100 ( 2.688 2.688 -8.474) 9.288 2.428 ( -4.595 -4.595 -0.460) 6.514 2.559 ( -3.012 -3.012 2.291) 4.836 2.768 ( 0.876 0.876 2.722) 2.991 2.940 ( -3.514 -3.514 2.097) 5.394 3.692 ( 4.412 4.412 -0.155) 6.241 3.746 ( 3.158 3.158 1.626) 4.752 5.496 ( -0.784 -0.784 -0.072) 1.112 5.660 ( -6.311 -6.311 -0.063) 8.926 5.976 ( 0.079 0.079 0.215) 0.242 6.148 ( -5.393 -5.393 0.870) 7.677 7.501 ( 4.481 4.481 -2.275) 6.733 7.557 ( 3.136 3.136 -5.491) 7.058 ======================= Grid point 291 (62/84) ======================= q-point: ( 0.45 0.36 0.33) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 6.24e-05 6.24e-05 Number of triplets: 364 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.692 ( 4.016 5.792 0.262) 7.053 1.739 ( -0.535 4.935 3.462) 6.052 1.792 ( 2.698 1.458 3.414) 4.589 1.856 ( -3.500 -0.795 0.475) 3.620 2.162 ( 5.378 1.569 -4.242) 7.027 2.216 ( 5.644 2.098 -1.300) 6.160 2.333 ( -2.273 -2.884 -1.026) 3.813 2.446 ( -7.839 -0.085 2.018) 8.095 2.804 ( 2.666 -0.652 2.350) 3.613 2.866 ( -3.586 -1.265 1.995) 4.295 3.769 ( 2.750 2.315 0.344) 3.611 3.789 ( 0.784 2.101 1.076) 2.487 5.505 ( 1.674 -3.149 -0.133) 3.569 5.560 ( -3.888 -4.992 -0.098) 6.328 5.996 ( 2.010 -1.104 0.525) 2.353 6.055 ( -3.963 -2.898 0.754) 4.967 7.567 ( 2.271 4.867 -3.408) 6.361 7.589 ( 0.150 4.367 -4.553) 6.311 ======================= Grid point 302 (63/84) ======================= q-point: ( 0.45 0.45 0.33) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 6.24e-05 6.24e-05 Number of triplets: 204 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.786 ( 3.006 3.006 1.535) 4.520 1.796 ( 1.097 1.097 5.323) 5.544 1.828 ( 1.451 1.451 0.540) 2.122 1.840 ( -0.485 -0.485 -0.227) 0.722 2.171 ( 0.891 0.891 -6.660) 6.778 2.216 ( -2.925 -2.925 -4.990) 6.481 2.350 ( 4.371 4.371 4.053) 7.392 2.425 ( -2.495 -2.495 4.350) 5.602 2.796 ( 0.415 0.415 2.286) 2.360 2.826 ( -2.313 -2.313 2.251) 3.971 3.813 ( 1.591 1.591 0.085) 2.251 3.821 ( 0.795 0.795 0.424) 1.201 5.472 ( -0.367 -0.367 -0.191) 0.553 5.490 ( -2.208 -2.208 -0.167) 3.127 5.987 ( 0.290 0.290 0.982) 1.065 6.008 ( -1.792 -1.792 1.076) 2.753 7.633 ( 1.901 1.901 -3.954) 4.781 7.642 ( 1.095 1.095 -4.366) 4.633 ======================= Grid point 363 (64/84) ======================= q-point: ( 0.00 0.00 -0.50) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 6.24e-05 6.24e-05 Number of triplets: 42 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.969 ( -0.000 0.000 0.000) 0.000 0.969 ( 0.000 0.000 0.000) 0.000 1.338 ( 0.000 0.000 0.000) 0.000 1.483 ( -0.000 -0.000 0.000) 0.000 1.483 ( -0.000 0.000 0.000) 0.000 1.748 ( -0.000 0.000 0.000) 0.000 2.717 ( -0.000 0.000 0.000) 0.000 2.717 ( 0.000 0.000 0.000) 0.000 2.719 ( 0.000 0.000 0.000) 0.000 2.936 ( -0.000 0.000 0.000) 0.000 2.936 ( 0.000 0.000 0.000) 0.000 3.586 ( -0.000 -0.000 0.000) 0.000 5.732 ( -0.000 0.000 0.000) 0.000 5.732 ( -0.000 -0.000 0.000) 0.000 6.012 ( 0.000 0.000 0.000) 0.000 6.592 ( 0.000 -0.000 0.000) 0.000 6.592 ( -0.000 0.000 0.000) 0.000 9.082 ( 0.000 0.000 0.000) 0.000 ======================= Grid point 365 (65/84) ======================= q-point: ( 0.09 0.00 -0.50) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 6.24e-05 6.24e-05 Number of triplets: 132 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.996 ( 2.110 0.000 0.000) 2.110 1.047 ( 7.576 0.000 0.000) 7.576 1.094 ( -13.300 0.000 -0.000) 13.300 1.520 ( 3.751 0.000 0.000) 3.751 1.754 ( 16.354 0.000 0.000) 16.354 1.841 ( 9.514 0.000 0.000) 9.514 2.556 ( -10.914 0.000 0.000) 10.914 2.658 ( -5.729 0.000 -0.000) 5.729 2.703 ( -1.469 0.000 0.000) 1.469 2.912 ( -2.450 0.000 0.000) 2.450 3.136 ( 14.362 0.000 0.000) 14.362 3.523 ( -4.189 0.000 0.000) 4.189 5.748 ( 1.650 0.000 0.000) 1.650 5.979 ( 13.803 0.000 0.000) 13.803 6.039 ( 9.462 0.000 0.000) 9.462 6.575 ( -1.749 0.000 0.000) 1.749 6.603 ( 0.929 0.000 0.000) 0.929 8.783 ( -28.137 0.000 0.000) 28.137 ======================= Grid point 367 (66/84) ======================= q-point: ( 0.18 0.00 -0.50) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 6.24e-05 6.24e-05 Number of triplets: 132 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.904 ( -4.908 0.000 0.000) 4.908 1.043 ( 3.118 0.000 -0.000) 3.118 1.246 ( 12.116 0.000 0.000) 12.116 1.624 ( 6.618 0.000 0.000) 6.618 2.059 ( 14.461 0.000 -0.000) 14.461 2.098 ( 15.142 0.000 0.000) 15.142 2.342 ( -10.861 0.000 0.000) 10.861 2.514 ( -8.161 0.000 -0.000) 8.161 2.659 ( -3.011 0.000 0.000) 3.011 2.840 ( -4.856 0.000 0.000) 4.856 3.429 ( 14.796 0.000 0.000) 14.796 3.481 ( 0.250 0.000 0.000) 0.250 5.796 ( 3.247 0.000 0.000) 3.247 6.023 ( 0.527 0.000 0.000) 0.527 6.450 ( 19.584 0.000 0.000) 19.584 6.524 ( -3.369 0.000 0.000) 3.369 6.617 ( 0.060 0.000 0.000) 0.060 8.109 ( -36.909 0.000 0.000) 36.909 ======================= Grid point 369 (67/84) ======================= q-point: ( 0.27 0.00 -0.50) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 6.24e-05 6.24e-05 Number of triplets: 132 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.924 ( 6.697 0.000 0.000) 6.697 1.132 ( 6.009 0.000 -0.000) 6.009 1.504 ( 13.778 0.000 0.000) 13.778 1.772 ( 8.171 0.000 0.000) 8.171 2.122 ( -10.972 0.000 0.000) 10.972 2.251 ( -6.619 0.000 -0.000) 6.619 2.322 ( 11.734 0.000 -0.000) 11.734 2.479 ( 10.280 0.000 0.000) 10.280 2.585 ( -4.554 0.000 0.000) 4.554 2.722 ( -7.098 0.000 0.000) 7.098 3.530 ( 4.595 0.000 0.000) 4.595 3.694 ( 11.678 0.000 0.000) 11.678 5.874 ( 4.670 0.000 0.000) 4.670 6.028 ( 0.005 0.000 0.000) 0.005 6.444 ( -4.738 0.000 0.000) 4.738 6.579 ( -4.845 0.000 0.000) 4.845 6.737 ( 9.786 0.000 0.000) 9.786 7.449 ( -27.792 0.000 0.000) 27.792 ======================= Grid point 371 (68/84) ======================= q-point: ( 0.36 0.00 -0.50) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 6.24e-05 6.24e-05 Number of triplets: 132 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.133 ( 13.437 0.000 0.000) 13.437 1.274 ( 8.176 0.000 0.000) 8.176 1.774 ( 13.382 0.000 0.000) 13.382 1.906 ( -10.834 0.000 0.000) 10.834 1.935 ( 8.168 0.000 0.000) 8.168 2.040 ( -12.589 0.000 -0.000) 12.589 2.483 ( -5.698 0.000 0.000) 5.698 2.527 ( 9.037 0.000 -0.000) 9.037 2.565 ( -8.761 0.000 0.000) 8.761 2.676 ( 7.029 0.000 0.000) 7.029 3.657 ( 8.017 0.000 0.000) 8.017 3.869 ( 5.714 0.000 0.000) 5.714 5.977 ( 5.740 0.000 0.000) 5.740 6.030 ( 0.453 0.000 0.000) 0.453 6.340 ( -5.748 0.000 0.000) 5.748 6.405 ( -11.961 0.000 0.000) 11.961 6.860 ( 3.516 0.000 0.000) 3.516 7.074 ( -10.908 0.000 0.000) 10.908 ======================= Grid point 373 (69/84) ======================= q-point: ( 0.45 0.00 -0.50) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 6.24e-05 6.24e-05 Number of triplets: 132 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.405 ( 12.339 0.000 -0.000) 12.339 1.437 ( 7.427 0.000 0.000) 7.427 1.714 ( -7.344 0.000 0.000) 7.344 1.783 ( -12.522 0.000 -0.000) 12.522 2.010 ( 9.588 0.000 0.000) 9.588 2.069 ( 4.054 0.000 0.000) 4.054 2.376 ( -4.212 0.000 0.000) 4.212 2.398 ( -6.927 0.000 0.000) 6.927 2.673 ( 5.610 0.000 -0.000) 5.610 2.737 ( -0.513 0.000 0.000) 0.513 3.817 ( 7.262 0.000 0.000) 7.262 3.910 ( -1.593 0.000 0.000) 1.593 6.063 ( 3.458 0.000 0.000) 3.458 6.097 ( 6.304 0.000 0.000) 6.304 6.184 ( -9.120 0.000 0.000) 9.120 6.221 ( -6.297 0.000 0.000) 6.297 6.905 ( 1.739 0.000 0.000) 1.739 6.950 ( -3.352 0.000 0.000) 3.352 ======================= Grid point 387 (70/84) ======================= q-point: ( 0.09 0.09 -0.50) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 6.24e-05 6.24e-05 Number of triplets: 132 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.021 ( -5.645 -5.645 0.000) 7.984 1.031 ( 2.020 2.020 -0.000) 2.857 1.093 ( 5.963 5.963 0.000) 8.433 1.534 ( 2.337 2.337 0.000) 3.305 1.890 ( 11.234 11.234 0.000) 15.887 1.935 ( 9.242 9.242 0.000) 13.071 2.444 ( -8.614 -8.614 0.000) 12.182 2.583 ( -5.857 -5.857 -0.000) 8.283 2.721 ( 0.233 0.233 0.000) 0.329 3.018 ( 4.010 4.010 0.000) 5.671 3.154 ( 5.638 5.638 0.000) 7.973 3.492 ( -2.205 -2.205 0.000) 3.118 5.688 ( -1.971 -1.971 0.000) 2.787 6.026 ( 0.421 0.421 0.000) 0.596 6.257 ( 19.773 19.773 0.000) 27.963 6.512 ( -4.067 -4.067 0.000) 5.751 6.655 ( 2.850 2.850 0.000) 4.030 8.528 ( -24.062 -24.062 0.000) 34.029 ======================= Grid point 389 (71/84) ======================= q-point: ( 0.18 0.09 -0.50) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 6.24e-05 6.24e-05 Number of triplets: 242 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.945 ( -0.791 4.153 0.000) 4.228 1.071 ( 2.811 2.531 -0.000) 3.783 1.274 ( 11.637 3.368 0.000) 12.115 1.618 ( 6.039 -0.114 0.000) 6.040 2.126 ( 11.859 6.027 -0.000) 13.303 2.164 ( 11.964 5.780 0.000) 13.287 2.268 ( -8.951 -5.988 0.000) 10.769 2.458 ( -5.654 -3.876 -0.000) 6.855 2.701 ( -2.287 2.805 0.000) 3.619 2.973 ( -5.739 11.709 0.000) 13.040 3.385 ( 14.047 -4.430 0.000) 14.729 3.473 ( 0.761 -0.564 0.000) 0.947 5.693 ( 2.130 -6.801 0.000) 7.127 6.031 ( 0.121 0.086 0.000) 0.149 6.424 ( -4.881 -6.956 0.000) 8.498 6.633 ( 16.514 14.938 0.000) 22.268 6.694 ( 0.594 4.385 0.000) 4.425 7.950 ( -31.645 -15.026 0.000) 35.032 ======================= Grid point 391 (72/84) ======================= q-point: ( 0.27 0.09 -0.50) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 6.24e-05 6.24e-05 Number of triplets: 242 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.011 ( 7.324 8.436 0.000) 11.172 1.156 ( 5.827 2.391 -0.000) 6.298 1.526 ( 13.576 2.337 0.000) 13.776 1.761 ( 8.209 -1.010 0.000) 8.271 2.081 ( -9.437 -3.534 0.000) 10.077 2.209 ( -7.525 -3.700 -0.000) 8.386 2.351 ( 10.155 2.734 -0.000) 10.517 2.510 ( 9.507 3.089 0.000) 9.996 2.637 ( -3.695 4.471 0.000) 5.800 2.830 ( -8.450 9.933 0.000) 13.042 3.528 ( 4.810 -0.062 0.000) 4.810 3.646 ( 11.777 -4.826 0.000) 12.727 5.758 ( 4.226 -8.834 0.000) 9.793 6.031 ( -0.042 -0.370 0.000) 0.373 6.319 ( -5.768 -9.014 0.000) 10.701 6.648 ( -6.375 2.926 0.000) 7.014 6.877 ( 8.363 11.787 0.000) 14.452 7.399 ( -21.890 -4.287 0.000) 22.306 ======================= Grid point 393 (73/84) ======================= q-point: ( 0.36 0.09 -0.50) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 6.24e-05 6.24e-05 Number of triplets: 242 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.209 ( 12.002 7.405 0.000) 14.103 1.294 ( 7.943 2.031 0.000) 8.199 1.793 ( 13.219 1.825 0.000) 13.344 1.893 ( -9.293 -1.091 0.000) 9.357 1.931 ( 8.451 -0.515 0.000) 8.467 2.017 ( -10.977 -1.944 -0.000) 11.147 2.512 ( 4.497 -0.456 -0.000) 4.520 2.517 ( -5.818 2.833 0.000) 6.471 2.663 ( -6.615 8.272 -0.000) 10.592 2.695 ( 5.447 1.997 0.000) 5.802 3.656 ( 7.783 -0.026 0.000) 7.783 3.826 ( 6.204 -4.157 0.000) 7.469 5.852 ( 5.120 -9.580 0.000) 10.863 6.037 ( 0.953 -0.526 0.000) 1.089 6.198 ( -6.525 -9.948 0.000) 11.897 6.440 ( -12.897 -0.371 0.000) 12.902 6.982 ( 3.009 10.523 0.000) 10.944 7.128 ( -7.008 5.201 0.000) 8.727 ======================= Grid point 395 (74/84) ======================= q-point: ( 0.45 0.09 -0.50) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 6.24e-05 6.24e-05 Number of triplets: 242 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.443 ( 10.015 3.816 -0.000) 10.717 1.451 ( 7.188 1.513 0.000) 7.345 1.725 ( -6.169 1.118 0.000) 6.269 1.791 ( -10.767 0.882 -0.000) 10.803 2.030 ( 9.375 1.862 0.000) 9.558 2.077 ( 4.900 0.794 -0.000) 4.964 2.402 ( -4.549 2.225 0.000) 5.064 2.427 ( -7.176 2.122 0.000) 7.483 2.688 ( 4.326 2.014 -0.000) 4.772 2.741 ( -0.566 0.693 0.000) 0.895 3.804 ( 6.438 -1.150 0.000) 6.540 3.880 ( -0.773 -2.831 0.000) 2.934 5.954 ( 5.332 -9.357 0.000) 10.769 6.068 ( -6.398 -9.397 0.000) 11.369 6.085 ( 4.372 -1.059 0.000) 4.498 6.216 ( -9.091 -1.331 0.000) 9.188 7.019 ( 1.318 9.902 0.000) 9.990 7.050 ( -2.158 8.753 0.000) 9.015 ======================= Grid point 411 (75/84) ======================= q-point: ( 0.18 0.18 -0.50) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 6.24e-05 6.24e-05 Number of triplets: 132 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.064 ( 7.669 7.669 0.000) 10.846 1.132 ( 3.690 3.690 -0.000) 5.219 1.393 ( 8.662 8.662 0.000) 12.250 1.641 ( 2.875 2.875 0.000) 4.065 2.135 ( -6.495 -6.495 0.000) 9.185 2.229 ( -2.114 -2.114 -0.000) 2.989 2.273 ( 7.639 7.639 0.000) 10.803 2.453 ( 5.366 5.366 0.000) 7.589 2.738 ( 0.595 0.595 0.000) 0.841 3.227 ( 6.214 6.214 0.000) 8.788 3.271 ( -0.070 -0.070 0.000) 0.099 3.476 ( 1.362 1.362 0.000) 1.926 5.603 ( -2.070 -2.070 0.000) 2.928 6.025 ( -0.580 -0.580 0.000) 0.820 6.281 ( -7.424 -7.424 0.000) 10.499 6.740 ( -0.686 -0.686 0.000) 0.971 6.921 ( 12.834 12.834 0.000) 18.150 7.599 ( -18.111 -18.111 0.000) 25.613 ======================= Grid point 413 (76/84) ======================= q-point: ( 0.27 0.18 -0.50) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 6.24e-05 6.24e-05 Number of triplets: 242 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.224 ( 5.750 4.466 0.000) 7.280 1.231 ( 8.977 13.269 -0.000) 16.020 1.598 ( 11.740 5.036 0.000) 12.775 1.740 ( 7.190 -0.804 0.000) 7.235 2.006 ( -6.675 -3.912 0.000) 7.737 2.124 ( -6.961 -4.612 -0.000) 8.350 2.417 ( 6.512 3.654 -0.000) 7.467 2.585 ( 5.162 4.035 0.000) 6.552 2.725 ( -1.153 3.693 0.000) 3.868 3.059 ( -10.976 11.637 0.000) 15.997 3.518 ( 12.617 -7.216 0.000) 14.535 3.540 ( 5.119 1.644 0.000) 5.376 5.605 ( 1.982 -5.867 0.000) 6.193 6.013 ( -0.449 -1.226 0.000) 1.306 6.135 ( -7.357 -9.373 0.000) 11.915 6.629 ( -10.617 -5.233 0.000) 11.836 7.114 ( 6.847 11.121 0.000) 13.059 7.332 ( -7.939 -1.487 0.000) 8.077 ======================= Grid point 415 (77/84) ======================= q-point: ( 0.36 0.18 -0.50) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 6.24e-05 6.24e-05 Number of triplets: 242 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.355 ( 7.325 4.130 0.000) 8.408 1.405 ( 8.549 12.049 0.000) 14.774 1.838 ( 12.027 2.521 0.000) 12.289 1.870 ( -6.103 -1.141 0.000) 6.208 1.916 ( 9.303 -0.829 0.000) 9.340 1.978 ( -7.504 -1.870 -0.000) 7.734 2.506 ( 1.454 -0.425 -0.000) 1.514 2.570 ( -5.569 2.302 0.000) 6.026 2.748 ( 2.450 2.925 0.000) 3.816 2.850 ( -8.885 9.592 0.000) 13.074 3.664 ( 6.872 1.064 0.000) 6.954 3.722 ( 7.707 -5.737 0.000) 9.608 5.667 ( 4.077 -8.245 0.000) 9.198 5.995 ( -6.883 -10.272 0.000) 12.365 6.015 ( 0.846 -1.457 0.000) 1.685 6.384 ( -12.545 -4.816 0.000) 13.438 7.202 ( 2.545 10.787 0.000) 11.083 7.254 ( -1.478 6.917 0.000) 7.073 ======================= Grid point 417 (78/84) ======================= q-point: ( 0.45 0.18 -0.50) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 6.24e-05 6.24e-05 Number of triplets: 242 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.498 ( 6.669 3.292 -0.000) 7.438 1.546 ( 4.046 6.213 0.000) 7.414 1.759 ( -3.066 2.317 0.000) 3.843 1.819 ( -7.066 1.859 -0.000) 7.306 2.071 ( 9.360 1.881 0.000) 9.547 2.099 ( 7.027 1.384 -0.000) 7.162 2.438 ( -6.190 1.092 0.000) 6.285 2.440 ( -6.161 -1.247 -0.000) 6.286 2.767 ( -0.224 5.587 -0.000) 5.592 2.774 ( 0.066 2.553 0.000) 2.554 3.780 ( 4.284 -1.007 0.000) 4.400 3.812 ( 1.379 -3.598 0.000) 3.854 5.759 ( 5.109 -9.561 0.000) 10.841 5.868 ( -6.014 -10.202 0.000) 11.843 6.058 ( 3.833 -1.635 0.000) 4.167 6.175 ( -8.302 -2.628 0.000) 8.707 7.231 ( 0.696 10.609 0.000) 10.632 7.239 ( -0.361 9.665 0.000) 9.672 ======================= Grid point 435 (79/84) ======================= q-point: ( 0.27 0.27 -0.50) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 6.24e-05 6.24e-05 Number of triplets: 132 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.328 ( 6.010 6.010 0.000) 8.499 1.499 ( 12.741 12.741 0.000) 18.019 1.723 ( 7.610 7.610 -0.000) 10.763 1.747 ( 2.445 2.445 0.000) 3.457 1.931 ( -3.684 -3.684 0.000) 5.210 2.033 ( -4.678 -4.678 -0.000) 6.615 2.480 ( 2.290 2.290 0.000) 3.238 2.646 ( 1.354 1.354 0.000) 1.915 2.766 ( 0.809 0.809 0.000) 1.145 3.155 ( -5.139 -5.139 0.000) 7.267 3.477 ( 6.174 6.174 0.000) 8.731 3.602 ( 4.619 4.619 0.000) 6.533 5.536 ( -1.309 -1.309 0.000) 1.851 5.959 ( -8.462 -8.462 0.000) 11.966 5.991 ( -0.839 -0.839 0.000) 1.187 6.467 ( -10.022 -10.022 0.000) 14.173 7.291 ( 6.715 6.715 0.000) 9.496 7.342 ( 1.826 1.826 -0.000) 2.582 ======================= Grid point 437 (80/84) ======================= q-point: ( 0.36 0.27 -0.50) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 6.24e-05 6.24e-05 Number of triplets: 242 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.454 ( 6.659 5.904 0.000) 8.899 1.656 ( 3.216 12.423 0.000) 12.832 1.846 ( -1.286 -1.396 0.000) 1.898 1.890 ( 8.365 2.901 -0.000) 8.854 1.911 ( 10.086 1.032 0.000) 10.139 1.946 ( -3.235 -1.434 -0.000) 3.538 2.485 ( -2.407 -2.032 0.000) 3.150 2.604 ( -5.643 0.987 0.000) 5.729 2.788 ( 1.656 0.912 0.000) 1.890 2.985 ( -8.747 2.936 0.000) 9.227 3.645 ( 8.202 -0.928 0.000) 8.254 3.703 ( 5.029 2.883 0.000) 5.797 5.544 ( 1.799 -4.290 0.000) 4.652 5.807 ( -6.953 -8.662 0.000) 11.107 5.988 ( 0.710 -1.087 0.000) 1.298 6.273 ( -9.166 -6.011 0.000) 10.961 7.382 ( 1.917 5.816 0.000) 6.124 7.383 ( 2.898 7.368 -0.000) 7.917 ======================= Grid point 439 (81/84) ======================= q-point: ( 0.45 0.27 -0.50) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 6.24e-05 6.24e-05 Number of triplets: 242 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.581 ( 5.910 5.021 0.000) 7.755 1.668 ( -2.213 5.754 0.000) 6.165 1.812 ( 0.265 2.936 0.000) 2.948 1.858 ( -3.585 1.851 -0.000) 4.035 2.093 ( 9.505 0.189 0.000) 9.507 2.138 ( 8.702 2.813 -0.000) 9.145 2.387 ( -5.298 -3.716 0.000) 6.472 2.452 ( -8.776 0.784 0.000) 8.810 2.822 ( 1.698 1.700 0.000) 2.403 2.866 ( -3.455 3.524 0.000) 4.935 3.761 ( 3.377 -1.072 0.000) 3.543 3.775 ( 1.802 0.635 0.000) 1.911 5.599 ( 3.685 -6.508 0.000) 7.479 5.687 ( -5.274 -7.966 0.000) 9.553 6.026 ( 3.254 -1.529 0.000) 3.596 6.119 ( -6.333 -2.944 0.000) 6.983 7.410 ( 0.901 7.449 0.000) 7.503 7.415 ( 0.539 7.829 0.000) 7.848 ======================= Grid point 459 (82/84) ======================= q-point: ( 0.36 0.36 -0.50) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 6.24e-05 6.24e-05 Number of triplets: 132 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.578 ( 6.330 6.330 0.000) 8.952 1.803 ( -0.376 -0.376 0.000) 0.532 1.829 ( 1.685 1.685 -0.000) 2.383 1.914 ( -1.383 -1.383 -0.000) 1.956 1.964 ( 4.500 4.500 0.000) 6.363 2.019 ( 10.456 10.456 0.000) 14.787 2.414 ( -5.332 -5.332 0.000) 7.541 2.589 ( -3.118 -3.118 0.000) 4.410 2.798 ( 0.753 0.753 0.000) 1.065 2.966 ( -3.620 -3.620 0.000) 5.120 3.691 ( 4.471 4.471 0.000) 6.322 3.765 ( 2.946 2.946 0.000) 4.166 5.495 ( -0.854 -0.854 0.000) 1.208 5.659 ( -6.314 -6.314 0.000) 8.930 5.979 ( 0.266 0.266 0.000) 0.376 6.159 ( -5.455 -5.455 0.000) 7.715 7.476 ( 3.738 3.738 0.000) 5.287 7.491 ( 3.740 3.740 0.000) 5.290 ======================= Grid point 461 (83/84) ======================= q-point: ( 0.45 0.36 -0.50) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 6.24e-05 6.24e-05 Number of triplets: 242 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.689 ( 4.707 5.697 0.000) 7.390 1.762 ( -2.862 3.781 0.000) 4.742 1.859 ( 1.262 1.502 0.000) 1.962 1.885 ( -1.458 0.886 -0.000) 1.706 2.081 ( 7.252 -0.997 0.000) 7.321 2.199 ( 1.023 1.423 0.000) 1.753 2.322 ( 2.025 -0.787 0.000) 2.173 2.475 ( -8.078 1.255 0.000) 8.175 2.830 ( 2.438 -0.625 0.000) 2.516 2.890 ( -3.584 -0.926 0.000) 3.701 3.773 ( 3.179 1.913 0.000) 3.710 3.801 ( 0.377 1.678 0.000) 1.720 5.504 ( 1.673 -3.205 0.000) 3.615 5.559 ( -3.919 -5.034 0.000) 6.380 6.002 ( 2.179 -0.757 0.000) 2.307 6.064 ( -4.062 -2.604 0.000) 4.825 7.528 ( 1.515 4.504 0.000) 4.752 7.535 ( 0.841 4.430 0.000) 4.510 ======================= Grid point 483 (84/84) ======================= q-point: ( 0.45 0.45 -0.50) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 6.24e-05 6.24e-05 Number of triplets: 132 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.787 ( 3.670 3.670 0.000) 5.190 1.814 ( 1.068 1.068 0.000) 1.510 1.876 ( 0.618 0.618 -0.000) 0.874 1.890 ( -0.460 -0.460 -0.000) 0.651 2.078 ( 1.372 1.372 0.000) 1.940 2.143 ( -4.624 -4.624 0.000) 6.539 2.397 ( 5.561 5.561 0.000) 7.864 2.476 ( -1.888 -1.888 0.000) 2.670 2.820 ( 0.332 0.332 0.000) 0.469 2.851 ( -2.364 -2.364 0.000) 3.343 3.814 ( 1.646 1.646 0.000) 2.328 3.826 ( 0.471 0.471 0.000) 0.666 5.469 ( -0.376 -0.376 0.000) 0.531 5.488 ( -2.242 -2.242 0.000) 3.171 5.999 ( 0.466 0.466 0.000) 0.658 6.021 ( -1.721 -1.721 0.000) 2.434 7.587 ( 1.591 1.591 0.000) 2.250 7.591 ( 1.294 1.294 0.000) 1.829 =================== 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 3/13068 10.0 347.973 347.973 159.920 0.000 -0.000 0.000 3/13068 20.0 61.990 61.990 27.041 -0.000 0.000 0.000 3/13068 30.0 30.871 30.871 14.183 0.000 0.000 0.000 3/13068 40.0 20.601 20.601 9.695 0.000 0.000 0.000 3/13068 50.0 15.368 15.368 7.298 0.000 0.000 0.000 3/13068 60.0 12.182 12.182 5.804 0.000 0.000 0.000 3/13068 70.0 10.059 10.059 4.795 0.000 0.000 0.000 3/13068 80.0 8.559 8.559 4.077 0.000 0.000 0.000 3/13068 90.0 7.449 7.449 3.544 0.000 0.000 0.000 3/13068 100.0 6.597 6.597 3.135 0.000 0.000 0.000 3/13068 110.0 5.924 5.924 2.811 0.000 0.000 0.000 3/13068 120.0 5.379 5.379 2.548 0.000 0.000 0.000 3/13068 130.0 4.928 4.928 2.332 0.000 0.000 0.000 3/13068 140.0 4.549 4.549 2.149 0.000 0.000 0.000 3/13068 150.0 4.225 4.225 1.994 0.000 0.000 0.000 3/13068 160.0 3.945 3.945 1.861 0.000 0.000 0.000 3/13068 170.0 3.701 3.701 1.744 0.000 0.000 0.000 3/13068 180.0 3.486 3.486 1.641 0.000 0.000 0.000 3/13068 190.0 3.295 3.295 1.550 0.000 0.000 0.000 3/13068 200.0 3.124 3.124 1.469 0.000 0.000 0.000 3/13068 210.0 2.971 2.971 1.396 0.000 0.000 0.000 3/13068 220.0 2.832 2.832 1.330 0.000 0.000 0.000 3/13068 230.0 2.705 2.705 1.270 0.000 0.000 0.000 3/13068 240.0 2.590 2.590 1.215 0.000 0.000 0.000 3/13068 250.0 2.484 2.484 1.165 0.000 0.000 0.000 3/13068 260.0 2.386 2.386 1.119 0.000 0.000 0.000 3/13068 270.0 2.296 2.296 1.077 0.000 0.000 0.000 3/13068 280.0 2.213 2.213 1.037 0.000 0.000 0.000 3/13068 290.0 2.135 2.135 1.001 0.000 0.000 0.000 3/13068 300.0 2.063 2.063 0.967 0.000 0.000 0.000 3/13068 310.0 1.995 1.995 0.935 0.000 0.000 0.000 3/13068 320.0 1.932 1.932 0.905 0.000 0.000 0.000 3/13068 330.0 1.873 1.873 0.877 0.000 0.000 0.000 3/13068 340.0 1.817 1.817 0.851 0.000 0.000 0.000 3/13068 350.0 1.765 1.765 0.826 0.000 0.000 0.000 3/13068 360.0 1.715 1.715 0.803 0.000 0.000 0.000 3/13068 370.0 1.668 1.668 0.781 0.000 0.000 0.000 3/13068 380.0 1.624 1.624 0.760 0.000 0.000 0.000 3/13068 390.0 1.582 1.582 0.740 0.000 0.000 0.000 3/13068 400.0 1.542 1.542 0.722 0.000 0.000 0.000 3/13068 410.0 1.504 1.504 0.704 0.000 0.000 0.000 3/13068 420.0 1.468 1.468 0.687 0.000 0.000 0.000 3/13068 430.0 1.434 1.434 0.671 0.000 0.000 0.000 3/13068 440.0 1.401 1.401 0.655 0.000 0.000 0.000 3/13068 450.0 1.370 1.370 0.641 0.000 0.000 0.000 3/13068 460.0 1.340 1.340 0.627 0.000 0.000 0.000 3/13068 470.0 1.311 1.311 0.613 0.000 0.000 0.000 3/13068 480.0 1.284 1.284 0.600 0.000 0.000 0.000 3/13068 490.0 1.257 1.257 0.588 0.000 0.000 0.000 3/13068 500.0 1.232 1.232 0.576 0.000 0.000 0.000 3/13068 510.0 1.208 1.208 0.565 0.000 0.000 0.000 3/13068 520.0 1.185 1.185 0.554 0.000 0.000 0.000 3/13068 530.0 1.162 1.162 0.543 0.000 0.000 0.000 3/13068 540.0 1.140 1.140 0.533 0.000 0.000 0.000 3/13068 550.0 1.120 1.120 0.523 0.000 0.000 0.000 3/13068 560.0 1.100 1.100 0.514 0.000 0.000 0.000 3/13068 570.0 1.080 1.080 0.505 0.000 0.000 0.000 3/13068 580.0 1.062 1.062 0.496 0.000 0.000 0.000 3/13068 590.0 1.043 1.043 0.488 0.000 0.000 0.000 3/13068 600.0 1.026 1.026 0.480 0.000 0.000 0.000 3/13068 610.0 1.009 1.009 0.472 0.000 0.000 0.000 3/13068 620.0 0.993 0.993 0.464 0.000 0.000 0.000 3/13068 630.0 0.977 0.977 0.457 0.000 0.000 0.000 3/13068 640.0 0.962 0.962 0.449 0.000 0.000 0.000 3/13068 650.0 0.947 0.947 0.443 0.000 0.000 0.000 3/13068 660.0 0.932 0.932 0.436 0.000 0.000 0.000 3/13068 670.0 0.919 0.919 0.429 0.000 0.000 0.000 3/13068 680.0 0.905 0.905 0.423 0.000 0.000 0.000 3/13068 690.0 0.892 0.892 0.417 0.000 0.000 0.000 3/13068 700.0 0.879 0.879 0.411 0.000 0.000 0.000 3/13068 710.0 0.867 0.867 0.405 0.000 0.000 0.000 3/13068 720.0 0.855 0.855 0.399 0.000 0.000 0.000 3/13068 730.0 0.843 0.843 0.394 0.000 0.000 0.000 3/13068 740.0 0.831 0.831 0.389 0.000 0.000 0.000 3/13068 750.0 0.820 0.820 0.383 0.000 0.000 0.000 3/13068 760.0 0.810 0.810 0.378 0.000 0.000 0.000 3/13068 770.0 0.799 0.799 0.373 0.000 0.000 0.000 3/13068 780.0 0.789 0.789 0.369 0.000 0.000 0.000 3/13068 790.0 0.779 0.779 0.364 0.000 0.000 0.000 3/13068 800.0 0.769 0.769 0.359 0.000 0.000 0.000 3/13068 810.0 0.759 0.759 0.355 0.000 0.000 0.000 3/13068 820.0 0.750 0.750 0.350 0.000 0.000 0.000 3/13068 830.0 0.741 0.741 0.346 0.000 0.000 0.000 3/13068 840.0 0.732 0.732 0.342 0.000 0.000 0.000 3/13068 850.0 0.724 0.724 0.338 0.000 0.000 0.000 3/13068 860.0 0.715 0.715 0.334 0.000 0.000 0.000 3/13068 870.0 0.707 0.707 0.330 0.000 0.000 0.000 3/13068 880.0 0.699 0.699 0.327 0.000 0.000 0.000 3/13068 890.0 0.691 0.691 0.323 0.000 0.000 0.000 3/13068 900.0 0.683 0.683 0.319 0.000 0.000 0.000 3/13068 910.0 0.676 0.676 0.316 0.000 0.000 0.000 3/13068 920.0 0.669 0.669 0.312 0.000 0.000 0.000 3/13068 930.0 0.661 0.661 0.309 0.000 0.000 0.000 3/13068 940.0 0.654 0.654 0.306 0.000 0.000 0.000 3/13068 950.0 0.647 0.647 0.302 0.000 0.000 0.000 3/13068 960.0 0.641 0.641 0.299 0.000 0.000 0.000 3/13068 970.0 0.634 0.634 0.296 0.000 0.000 0.000 3/13068 980.0 0.628 0.628 0.293 0.000 0.000 0.000 3/13068 990.0 0.621 0.621 0.290 0.000 0.000 0.000 3/13068 1000.0 0.615 0.615 0.287 0.000 0.000 0.000 3/13068 Thermal conductivity related properties were written into "kappa-m11116.hdf5". Summary of calculation was written in "phono3py.yaml". -------------------------[time 2026-01-08 05:14:44]------------------------- _ ___ _ __ __| | / _ \ '_ \ / _` | | __/ | | | (_| | \___|_| |_|\__,_|