----------------------------- ------- calculate fc2 ------- ----------------------------- _ _ __ | |__ ___ _ __ ___ _ __ _ _ | '_ \| '_ \ / _ \| '_ \ / _ \ | '_ \| | | | | |_) | | | | (_) | | | | (_) || |_) | |_| | | .__/|_| |_|\___/|_| |_|\___(_) .__/ \__, | |_| |_| |___/ 2.47.1 -------------------------[time 2026-01-08 06:25:49]------------------------- 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 3.842688680000000 0.000000000000000 0.000000000000000 b 0.000000000000000 3.842688680000000 0.000000000000000 c 0.000000000000000 0.000000000000000 6.748343570000000 Atomic positions (fractional): *1 F 0.50000000000000 0.50000000000000 0.00000000000000 18.998 2 F 0.00000000000000 0.00000000000000 0.00000000000000 18.998 *3 Cl 0.50000000000000 0.00000000000000 0.64299429504245 35.453 4 Cl 0.00000000000000 0.50000000000000 0.35700570495755 35.453 *5 Ca 0.00000000000000 0.50000000000000 0.80417235364950 40.078 6 Ca 0.50000000000000 0.00000000000000 0.19582764635050 40.078 -------------------------------- unit cell --------------------------------- Lattice vectors: a 3.842688680000000 0.000000000000000 0.000000000000000 b 0.000000000000000 3.842688680000000 0.000000000000000 c 0.000000000000000 0.000000000000000 6.748343570000000 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 Cl 0.50000000000000 0.00000000000000 0.64299429504245 35.453 > 3 4 Cl 0.00000000000000 0.50000000000000 0.35700570495755 35.453 > 4 *5 Ca 0.00000000000000 0.50000000000000 0.80417235364950 40.078 > 5 6 Ca 0.50000000000000 0.00000000000000 0.19582764635050 40.078 > 6 -------------------------------- super cell -------------------------------- Lattice vectors: a 11.528066040000001 0.000000000000000 0.000000000000000 b 0.000000000000000 11.528066040000001 0.000000000000000 c 0.000000000000000 0.000000000000000 13.496687140000001 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 Cl 0.16666666666667 0.00000000000000 0.32149714752123 35.453 > 3 38 Cl 0.50000000000000 0.00000000000000 0.32149714752123 35.453 > 3 39 Cl 0.83333333333333 0.00000000000000 0.32149714752123 35.453 > 3 40 Cl 0.16666666666667 0.33333333333333 0.32149714752123 35.453 > 3 41 Cl 0.50000000000000 0.33333333333333 0.32149714752123 35.453 > 3 42 Cl 0.83333333333333 0.33333333333333 0.32149714752123 35.453 > 3 43 Cl 0.16666666666667 0.66666666666667 0.32149714752123 35.453 > 3 44 Cl 0.50000000000000 0.66666666666667 0.32149714752123 35.453 > 3 45 Cl 0.83333333333333 0.66666666666667 0.32149714752123 35.453 > 3 46 Cl 0.16666666666667 0.00000000000000 0.82149714752123 35.453 > 3 47 Cl 0.50000000000000 0.00000000000000 0.82149714752123 35.453 > 3 48 Cl 0.83333333333333 0.00000000000000 0.82149714752123 35.453 > 3 49 Cl 0.16666666666667 0.33333333333333 0.82149714752123 35.453 > 3 50 Cl 0.50000000000000 0.33333333333333 0.82149714752123 35.453 > 3 51 Cl 0.83333333333333 0.33333333333333 0.82149714752123 35.453 > 3 52 Cl 0.16666666666667 0.66666666666667 0.82149714752123 35.453 > 3 53 Cl 0.50000000000000 0.66666666666667 0.82149714752123 35.453 > 3 54 Cl 0.83333333333333 0.66666666666667 0.82149714752123 35.453 > 3 55 Cl 0.00000000000000 0.16666666666667 0.17850285247877 35.453 > 4 56 Cl 0.33333333333333 0.16666666666667 0.17850285247877 35.453 > 4 57 Cl 0.66666666666667 0.16666666666667 0.17850285247877 35.453 > 4 58 Cl 0.00000000000000 0.50000000000000 0.17850285247877 35.453 > 4 59 Cl 0.33333333333333 0.50000000000000 0.17850285247877 35.453 > 4 60 Cl 0.66666666666667 0.50000000000000 0.17850285247877 35.453 > 4 61 Cl 0.00000000000000 0.83333333333333 0.17850285247877 35.453 > 4 62 Cl 0.33333333333333 0.83333333333333 0.17850285247877 35.453 > 4 63 Cl 0.66666666666667 0.83333333333333 0.17850285247877 35.453 > 4 64 Cl 0.00000000000000 0.16666666666667 0.67850285247877 35.453 > 4 65 Cl 0.33333333333333 0.16666666666667 0.67850285247877 35.453 > 4 66 Cl 0.66666666666667 0.16666666666667 0.67850285247877 35.453 > 4 67 Cl 0.00000000000000 0.50000000000000 0.67850285247877 35.453 > 4 68 Cl 0.33333333333333 0.50000000000000 0.67850285247877 35.453 > 4 69 Cl 0.66666666666667 0.50000000000000 0.67850285247877 35.453 > 4 70 Cl 0.00000000000000 0.83333333333333 0.67850285247877 35.453 > 4 71 Cl 0.33333333333333 0.83333333333333 0.67850285247877 35.453 > 4 72 Cl 0.66666666666667 0.83333333333333 0.67850285247877 35.453 > 4 *73 Ca 0.00000000000000 0.16666666666667 0.40208617682475 40.078 > 5 74 Ca 0.33333333333333 0.16666666666667 0.40208617682475 40.078 > 5 75 Ca 0.66666666666667 0.16666666666667 0.40208617682475 40.078 > 5 76 Ca 0.00000000000000 0.50000000000000 0.40208617682475 40.078 > 5 77 Ca 0.33333333333333 0.50000000000000 0.40208617682475 40.078 > 5 78 Ca 0.66666666666667 0.50000000000000 0.40208617682475 40.078 > 5 79 Ca 0.00000000000000 0.83333333333333 0.40208617682475 40.078 > 5 80 Ca 0.33333333333333 0.83333333333333 0.40208617682475 40.078 > 5 81 Ca 0.66666666666667 0.83333333333333 0.40208617682475 40.078 > 5 82 Ca 0.00000000000000 0.16666666666667 0.90208617682475 40.078 > 5 83 Ca 0.33333333333333 0.16666666666667 0.90208617682475 40.078 > 5 84 Ca 0.66666666666667 0.16666666666667 0.90208617682475 40.078 > 5 85 Ca 0.00000000000000 0.50000000000000 0.90208617682475 40.078 > 5 86 Ca 0.33333333333333 0.50000000000000 0.90208617682475 40.078 > 5 87 Ca 0.66666666666667 0.50000000000000 0.90208617682475 40.078 > 5 88 Ca 0.00000000000000 0.83333333333333 0.90208617682475 40.078 > 5 89 Ca 0.33333333333333 0.83333333333333 0.90208617682475 40.078 > 5 90 Ca 0.66666666666667 0.83333333333333 0.90208617682475 40.078 > 5 91 Ca 0.16666666666667 0.00000000000000 0.09791382317525 40.078 > 6 92 Ca 0.50000000000000 0.00000000000000 0.09791382317525 40.078 > 6 93 Ca 0.83333333333333 0.00000000000000 0.09791382317525 40.078 > 6 94 Ca 0.16666666666667 0.33333333333333 0.09791382317525 40.078 > 6 95 Ca 0.50000000000000 0.33333333333333 0.09791382317525 40.078 > 6 96 Ca 0.83333333333333 0.33333333333333 0.09791382317525 40.078 > 6 97 Ca 0.16666666666667 0.66666666666667 0.09791382317525 40.078 > 6 98 Ca 0.50000000000000 0.66666666666667 0.09791382317525 40.078 > 6 99 Ca 0.83333333333333 0.66666666666667 0.09791382317525 40.078 > 6 100 Ca 0.16666666666667 0.00000000000000 0.59791382317525 40.078 > 6 101 Ca 0.50000000000000 0.00000000000000 0.59791382317525 40.078 > 6 102 Ca 0.83333333333333 0.00000000000000 0.59791382317525 40.078 > 6 103 Ca 0.16666666666667 0.33333333333333 0.59791382317525 40.078 > 6 104 Ca 0.50000000000000 0.33333333333333 0.59791382317525 40.078 > 6 105 Ca 0.83333333333333 0.33333333333333 0.59791382317525 40.078 > 6 106 Ca 0.16666666666667 0.66666666666667 0.59791382317525 40.078 > 6 107 Ca 0.50000000000000 0.66666666666667 0.59791382317525 40.078 > 6 108 Ca 0.83333333333333 0.66666666666667 0.59791382317525 40.078 > 6 ---------------------------------------------------------------------------- NAC parameters were read from "phonopy_mlp_eval_fc2_dataset.yaml.xz". --------------------------- Dielectric constant ---------------------------- 3.2009451 0.0000000 0.0000000 0.0000000 3.2009451 0.0000000 0.0000000 0.0000000 3.0864746 -------------------------- Born effective charges -------------------------- 1 F -1.2740198 0.0000000 0.0000000 0.0000000 -1.2740198 0.0000000 0.0000000 0.0000000 -1.5413159 2 F -1.2740198 0.0000000 0.0000000 0.0000000 -1.2740198 0.0000000 0.0000000 0.0000000 -1.5413159 3 Cl -1.2655774 0.0000000 0.0000000 0.0000000 -1.2655774 0.0000000 0.0000000 0.0000000 -1.0096596 4 Cl -1.2655774 0.0000000 0.0000000 0.0000000 -1.2655774 0.0000000 0.0000000 0.0000000 -1.0096596 5 Ca 2.5395972 0.0000000 0.0000000 0.0000000 2.5395972 0.0000000 0.0000000 0.0000000 2.5509754 6 Ca 2.5395972 0.0000000 0.0000000 0.0000000 2.5395972 0.0000000 0.0000000 0.0000000 2.5509754 ---------------------------------------------------------------------------- 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): 0.004 Solver_block: 80 / 80 - Time: 0.143 Solver: Calculate X.T @ X and X.T @ y (disp @ compr @ eigvecs).T @ (disp @ compr @ eigvecs): 0.149 --------------------------------- 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 06:25:52]------------------------- _ ___ _ __ __| | / _ \ '_ \ / _` | | __/ | | | (_| | \___|_| |_|\__,_| ---------------------------- ------ calculate fc3 ------- ---------------------------- _ _____ _ __ | |__ ___ _ __ ___|___ / _ __ _ _ | '_ \| '_ \ / _ \| '_ \ / _ \ |_ \| '_ \| | | | | |_) | | | | (_) | | | | (_) |__) | |_) | |_| | | .__/|_| |_|\___/|_| |_|\___/____/| .__/ \__, | |_| |_| |___/ 3.23.0 -------------------------[time 2026-01-08 06:25:53]------------------------- 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 3.842688680000000 0.000000000000000 0.000000000000000 b 0.000000000000000 3.842688680000000 0.000000000000000 c 0.000000000000000 0.000000000000000 6.748343570000000 Atomic positions (fractional): 1 F 0.50000000000000 0.50000000000000 0.00000000000000 18.998 2 F 0.00000000000000 0.00000000000000 0.00000000000000 18.998 3 Cl 0.50000000000000 0.00000000000000 0.64299429504245 35.453 4 Cl 0.00000000000000 0.50000000000000 0.35700570495755 35.453 5 Ca 0.00000000000000 0.50000000000000 0.80417235364950 40.078 6 Ca 0.50000000000000 0.00000000000000 0.19582764635050 40.078 -------------------------------- supercell --------------------------------- Lattice vectors: a 11.528066040000001 0.000000000000000 0.000000000000000 b 0.000000000000000 11.528066040000001 0.000000000000000 c 0.000000000000000 0.000000000000000 13.496687140000001 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 Cl 0.16666666666667 0.00000000000000 0.32149714752123 35.453 > 37 38 Cl 0.50000000000000 0.00000000000000 0.32149714752123 35.453 > 37 39 Cl 0.83333333333333 0.00000000000000 0.32149714752123 35.453 > 37 40 Cl 0.16666666666667 0.33333333333333 0.32149714752123 35.453 > 37 41 Cl 0.50000000000000 0.33333333333333 0.32149714752123 35.453 > 37 42 Cl 0.83333333333333 0.33333333333333 0.32149714752123 35.453 > 37 43 Cl 0.16666666666667 0.66666666666667 0.32149714752123 35.453 > 37 44 Cl 0.50000000000000 0.66666666666667 0.32149714752123 35.453 > 37 45 Cl 0.83333333333333 0.66666666666667 0.32149714752123 35.453 > 37 46 Cl 0.16666666666667 0.00000000000000 0.82149714752123 35.453 > 37 47 Cl 0.50000000000000 0.00000000000000 0.82149714752123 35.453 > 37 48 Cl 0.83333333333333 0.00000000000000 0.82149714752123 35.453 > 37 49 Cl 0.16666666666667 0.33333333333333 0.82149714752123 35.453 > 37 50 Cl 0.50000000000000 0.33333333333333 0.82149714752123 35.453 > 37 51 Cl 0.83333333333333 0.33333333333333 0.82149714752123 35.453 > 37 52 Cl 0.16666666666667 0.66666666666667 0.82149714752123 35.453 > 37 53 Cl 0.50000000000000 0.66666666666667 0.82149714752123 35.453 > 37 54 Cl 0.83333333333333 0.66666666666667 0.82149714752123 35.453 > 37 55 Cl 0.00000000000000 0.16666666666667 0.17850285247877 35.453 > 55 56 Cl 0.33333333333333 0.16666666666667 0.17850285247877 35.453 > 55 57 Cl 0.66666666666667 0.16666666666667 0.17850285247877 35.453 > 55 58 Cl 0.00000000000000 0.50000000000000 0.17850285247877 35.453 > 55 59 Cl 0.33333333333333 0.50000000000000 0.17850285247877 35.453 > 55 60 Cl 0.66666666666667 0.50000000000000 0.17850285247877 35.453 > 55 61 Cl 0.00000000000000 0.83333333333333 0.17850285247877 35.453 > 55 62 Cl 0.33333333333333 0.83333333333333 0.17850285247877 35.453 > 55 63 Cl 0.66666666666667 0.83333333333333 0.17850285247877 35.453 > 55 64 Cl 0.00000000000000 0.16666666666667 0.67850285247877 35.453 > 55 65 Cl 0.33333333333333 0.16666666666667 0.67850285247877 35.453 > 55 66 Cl 0.66666666666667 0.16666666666667 0.67850285247877 35.453 > 55 67 Cl 0.00000000000000 0.50000000000000 0.67850285247877 35.453 > 55 68 Cl 0.33333333333333 0.50000000000000 0.67850285247877 35.453 > 55 69 Cl 0.66666666666667 0.50000000000000 0.67850285247877 35.453 > 55 70 Cl 0.00000000000000 0.83333333333333 0.67850285247877 35.453 > 55 71 Cl 0.33333333333333 0.83333333333333 0.67850285247877 35.453 > 55 72 Cl 0.66666666666667 0.83333333333333 0.67850285247877 35.453 > 55 73 Ca 0.00000000000000 0.16666666666667 0.40208617682475 40.078 > 73 74 Ca 0.33333333333333 0.16666666666667 0.40208617682475 40.078 > 73 75 Ca 0.66666666666667 0.16666666666667 0.40208617682475 40.078 > 73 76 Ca 0.00000000000000 0.50000000000000 0.40208617682475 40.078 > 73 77 Ca 0.33333333333333 0.50000000000000 0.40208617682475 40.078 > 73 78 Ca 0.66666666666667 0.50000000000000 0.40208617682475 40.078 > 73 79 Ca 0.00000000000000 0.83333333333333 0.40208617682475 40.078 > 73 80 Ca 0.33333333333333 0.83333333333333 0.40208617682475 40.078 > 73 81 Ca 0.66666666666667 0.83333333333333 0.40208617682475 40.078 > 73 82 Ca 0.00000000000000 0.16666666666667 0.90208617682475 40.078 > 73 83 Ca 0.33333333333333 0.16666666666667 0.90208617682475 40.078 > 73 84 Ca 0.66666666666667 0.16666666666667 0.90208617682475 40.078 > 73 85 Ca 0.00000000000000 0.50000000000000 0.90208617682475 40.078 > 73 86 Ca 0.33333333333333 0.50000000000000 0.90208617682475 40.078 > 73 87 Ca 0.66666666666667 0.50000000000000 0.90208617682475 40.078 > 73 88 Ca 0.00000000000000 0.83333333333333 0.90208617682475 40.078 > 73 89 Ca 0.33333333333333 0.83333333333333 0.90208617682475 40.078 > 73 90 Ca 0.66666666666667 0.83333333333333 0.90208617682475 40.078 > 73 91 Ca 0.16666666666667 0.00000000000000 0.09791382317525 40.078 > 91 92 Ca 0.50000000000000 0.00000000000000 0.09791382317525 40.078 > 91 93 Ca 0.83333333333333 0.00000000000000 0.09791382317525 40.078 > 91 94 Ca 0.16666666666667 0.33333333333333 0.09791382317525 40.078 > 91 95 Ca 0.50000000000000 0.33333333333333 0.09791382317525 40.078 > 91 96 Ca 0.83333333333333 0.33333333333333 0.09791382317525 40.078 > 91 97 Ca 0.16666666666667 0.66666666666667 0.09791382317525 40.078 > 91 98 Ca 0.50000000000000 0.66666666666667 0.09791382317525 40.078 > 91 99 Ca 0.83333333333333 0.66666666666667 0.09791382317525 40.078 > 91 100 Ca 0.16666666666667 0.00000000000000 0.59791382317525 40.078 > 91 101 Ca 0.50000000000000 0.00000000000000 0.59791382317525 40.078 > 91 102 Ca 0.83333333333333 0.00000000000000 0.59791382317525 40.078 > 91 103 Ca 0.16666666666667 0.33333333333333 0.59791382317525 40.078 > 91 104 Ca 0.50000000000000 0.33333333333333 0.59791382317525 40.078 > 91 105 Ca 0.83333333333333 0.33333333333333 0.59791382317525 40.078 > 91 106 Ca 0.16666666666667 0.66666666666667 0.59791382317525 40.078 > 91 107 Ca 0.50000000000000 0.66666666666667 0.59791382317525 40.078 > 91 108 Ca 0.83333333333333 0.66666666666667 0.59791382317525 40.078 > 91 ---------------------------------------------------------------------------- NAC parameters were read from "phono3py_mlp_eval_fc3_disp.yaml.xz". --------------------------- Dielectric constant ---------------------------- 3.2009451 0.0000000 0.0000000 0.0000000 3.2009451 0.0000000 0.0000000 0.0000000 3.0864746 -------------------------- Born effective charges -------------------------- 1 F -1.2740198 0.0000000 0.0000000 0.0000000 -1.2740198 0.0000000 0.0000000 0.0000000 -1.5413159 2 F -1.2740198 0.0000000 0.0000000 0.0000000 -1.2740198 0.0000000 0.0000000 0.0000000 -1.5413159 3 Cl -1.2655774 0.0000000 0.0000000 0.0000000 -1.2655774 0.0000000 0.0000000 0.0000000 -1.0096596 4 Cl -1.2655774 0.0000000 0.0000000 0.0000000 -1.2655774 0.0000000 0.0000000 0.0000000 -1.0096596 5 Ca 2.5395972 0.0000000 0.0000000 0.0000000 2.5395972 0.0000000 0.0000000 0.0000000 2.5509754 6 Ca 2.5395972 0.0000000 0.0000000 0.0000000 2.5395972 0.0000000 0.0000000 0.0000000 2.5509754 ---------------------------------------------------------------------------- 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 (yy) 0.00000000 (yy) fc2 was written into "fc2.hdf5". --------------------------- Calculation settings --------------------------- Non-analytical term correction (NAC): True NAC unit conversion factor: 14.39965 BZ integration: Tetrahedron-method Temperatures: 0.0 300.0 Cutoff frequency: 0.01 Frequency conversion factor to THz: 15.63330 ----------- None of ph-ph interaction calculation was performed. ----------- Summary of calculation was written in "phono3py.yaml". -------------------------[time 2026-01-08 06:25:57]------------------------- _ ___ _ __ __| | / _ \ '_ \ / _` | | __/ | | | (_| | \___|_| |_|\__,_| ---------------------------- ------ calculate LTC ------- ---------------------------- _ _____ _ __ | |__ ___ _ __ ___|___ / _ __ _ _ | '_ \| '_ \ / _ \| '_ \ / _ \ |_ \| '_ \| | | | | |_) | | | | (_) | | | | (_) |__) | |_) | |_| | | .__/|_| |_|\___/|_| |_|\___/____/| .__/ \__, | |_| |_| |___/ 3.23.0 -------------------------[time 2026-01-08 06:25:57]------------------------- Compiled with OpenMP support (max 128 threads). Running in phono3py.load mode. Python version 3.14.2 Spglib version 2.6.1 ----------------------------- General settings ----------------------------- Run mode: conductivity-RTA HDF5 data compression filter: gzip Crystal structure was read from "phono3py.yaml". Supercell (dim): [3 3 2] Primitive matrix: [1. 0. 0.] [0. 1. 0.] [0. 0. 1.] Spacegroup: P4/nmm (129) ------------------------------ primitive cell ------------------------------ Lattice vectors: a 3.842688680000000 0.000000000000000 0.000000000000000 b 0.000000000000000 3.842688680000000 0.000000000000000 c 0.000000000000000 0.000000000000000 6.748343570000000 Atomic positions (fractional): 1 F 0.50000000000000 0.50000000000000 0.00000000000000 18.998 2 F 0.00000000000000 0.00000000000000 0.00000000000000 18.998 3 Cl 0.50000000000000 0.00000000000000 0.64299429504245 35.453 4 Cl 0.00000000000000 0.50000000000000 0.35700570495755 35.453 5 Ca 0.00000000000000 0.50000000000000 0.80417235364950 40.078 6 Ca 0.50000000000000 0.00000000000000 0.19582764635050 40.078 -------------------------------- supercell --------------------------------- Lattice vectors: a 11.528066040000001 0.000000000000000 0.000000000000000 b 0.000000000000000 11.528066040000001 0.000000000000000 c 0.000000000000000 0.000000000000000 13.496687140000001 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 Cl 0.16666666666667 0.00000000000000 0.32149714752123 35.453 > 37 38 Cl 0.50000000000000 0.00000000000000 0.32149714752123 35.453 > 37 39 Cl 0.83333333333333 0.00000000000000 0.32149714752123 35.453 > 37 40 Cl 0.16666666666667 0.33333333333333 0.32149714752123 35.453 > 37 41 Cl 0.50000000000000 0.33333333333333 0.32149714752123 35.453 > 37 42 Cl 0.83333333333333 0.33333333333333 0.32149714752123 35.453 > 37 43 Cl 0.16666666666667 0.66666666666667 0.32149714752123 35.453 > 37 44 Cl 0.50000000000000 0.66666666666667 0.32149714752123 35.453 > 37 45 Cl 0.83333333333333 0.66666666666667 0.32149714752123 35.453 > 37 46 Cl 0.16666666666667 0.00000000000000 0.82149714752123 35.453 > 37 47 Cl 0.50000000000000 0.00000000000000 0.82149714752123 35.453 > 37 48 Cl 0.83333333333333 0.00000000000000 0.82149714752123 35.453 > 37 49 Cl 0.16666666666667 0.33333333333333 0.82149714752123 35.453 > 37 50 Cl 0.50000000000000 0.33333333333333 0.82149714752123 35.453 > 37 51 Cl 0.83333333333333 0.33333333333333 0.82149714752123 35.453 > 37 52 Cl 0.16666666666667 0.66666666666667 0.82149714752123 35.453 > 37 53 Cl 0.50000000000000 0.66666666666667 0.82149714752123 35.453 > 37 54 Cl 0.83333333333333 0.66666666666667 0.82149714752123 35.453 > 37 55 Cl 0.00000000000000 0.16666666666667 0.17850285247877 35.453 > 55 56 Cl 0.33333333333333 0.16666666666667 0.17850285247877 35.453 > 55 57 Cl 0.66666666666667 0.16666666666667 0.17850285247877 35.453 > 55 58 Cl 0.00000000000000 0.50000000000000 0.17850285247877 35.453 > 55 59 Cl 0.33333333333333 0.50000000000000 0.17850285247877 35.453 > 55 60 Cl 0.66666666666667 0.50000000000000 0.17850285247877 35.453 > 55 61 Cl 0.00000000000000 0.83333333333333 0.17850285247877 35.453 > 55 62 Cl 0.33333333333333 0.83333333333333 0.17850285247877 35.453 > 55 63 Cl 0.66666666666667 0.83333333333333 0.17850285247877 35.453 > 55 64 Cl 0.00000000000000 0.16666666666667 0.67850285247877 35.453 > 55 65 Cl 0.33333333333333 0.16666666666667 0.67850285247877 35.453 > 55 66 Cl 0.66666666666667 0.16666666666667 0.67850285247877 35.453 > 55 67 Cl 0.00000000000000 0.50000000000000 0.67850285247877 35.453 > 55 68 Cl 0.33333333333333 0.50000000000000 0.67850285247877 35.453 > 55 69 Cl 0.66666666666667 0.50000000000000 0.67850285247877 35.453 > 55 70 Cl 0.00000000000000 0.83333333333333 0.67850285247877 35.453 > 55 71 Cl 0.33333333333333 0.83333333333333 0.67850285247877 35.453 > 55 72 Cl 0.66666666666667 0.83333333333333 0.67850285247877 35.453 > 55 73 Ca 0.00000000000000 0.16666666666667 0.40208617682475 40.078 > 73 74 Ca 0.33333333333333 0.16666666666667 0.40208617682475 40.078 > 73 75 Ca 0.66666666666667 0.16666666666667 0.40208617682475 40.078 > 73 76 Ca 0.00000000000000 0.50000000000000 0.40208617682475 40.078 > 73 77 Ca 0.33333333333333 0.50000000000000 0.40208617682475 40.078 > 73 78 Ca 0.66666666666667 0.50000000000000 0.40208617682475 40.078 > 73 79 Ca 0.00000000000000 0.83333333333333 0.40208617682475 40.078 > 73 80 Ca 0.33333333333333 0.83333333333333 0.40208617682475 40.078 > 73 81 Ca 0.66666666666667 0.83333333333333 0.40208617682475 40.078 > 73 82 Ca 0.00000000000000 0.16666666666667 0.90208617682475 40.078 > 73 83 Ca 0.33333333333333 0.16666666666667 0.90208617682475 40.078 > 73 84 Ca 0.66666666666667 0.16666666666667 0.90208617682475 40.078 > 73 85 Ca 0.00000000000000 0.50000000000000 0.90208617682475 40.078 > 73 86 Ca 0.33333333333333 0.50000000000000 0.90208617682475 40.078 > 73 87 Ca 0.66666666666667 0.50000000000000 0.90208617682475 40.078 > 73 88 Ca 0.00000000000000 0.83333333333333 0.90208617682475 40.078 > 73 89 Ca 0.33333333333333 0.83333333333333 0.90208617682475 40.078 > 73 90 Ca 0.66666666666667 0.83333333333333 0.90208617682475 40.078 > 73 91 Ca 0.16666666666667 0.00000000000000 0.09791382317525 40.078 > 91 92 Ca 0.50000000000000 0.00000000000000 0.09791382317525 40.078 > 91 93 Ca 0.83333333333333 0.00000000000000 0.09791382317525 40.078 > 91 94 Ca 0.16666666666667 0.33333333333333 0.09791382317525 40.078 > 91 95 Ca 0.50000000000000 0.33333333333333 0.09791382317525 40.078 > 91 96 Ca 0.83333333333333 0.33333333333333 0.09791382317525 40.078 > 91 97 Ca 0.16666666666667 0.66666666666667 0.09791382317525 40.078 > 91 98 Ca 0.50000000000000 0.66666666666667 0.09791382317525 40.078 > 91 99 Ca 0.83333333333333 0.66666666666667 0.09791382317525 40.078 > 91 100 Ca 0.16666666666667 0.00000000000000 0.59791382317525 40.078 > 91 101 Ca 0.50000000000000 0.00000000000000 0.59791382317525 40.078 > 91 102 Ca 0.83333333333333 0.00000000000000 0.59791382317525 40.078 > 91 103 Ca 0.16666666666667 0.33333333333333 0.59791382317525 40.078 > 91 104 Ca 0.50000000000000 0.33333333333333 0.59791382317525 40.078 > 91 105 Ca 0.83333333333333 0.33333333333333 0.59791382317525 40.078 > 91 106 Ca 0.16666666666667 0.66666666666667 0.59791382317525 40.078 > 91 107 Ca 0.50000000000000 0.66666666666667 0.59791382317525 40.078 > 91 108 Ca 0.83333333333333 0.66666666666667 0.59791382317525 40.078 > 91 ---------------------------------------------------------------------------- NAC parameters were read from "phono3py.yaml". --------------------------- Dielectric constant ---------------------------- 3.2009451 0.0000000 0.0000000 0.0000000 3.2009451 0.0000000 0.0000000 0.0000000 3.0864746 -------------------------- Born effective charges -------------------------- 1 F -1.2740198 0.0000000 0.0000000 0.0000000 -1.2740198 0.0000000 0.0000000 0.0000000 -1.5413159 2 F -1.2740198 0.0000000 0.0000000 0.0000000 -1.2740198 0.0000000 0.0000000 0.0000000 -1.5413159 3 Cl -1.2655774 0.0000000 0.0000000 0.0000000 -1.2655774 0.0000000 0.0000000 0.0000000 -1.0096596 4 Cl -1.2655774 0.0000000 0.0000000 0.0000000 -1.2655774 0.0000000 0.0000000 0.0000000 -1.0096596 5 Ca 2.5395972 0.0000000 0.0000000 0.0000000 2.5395972 0.0000000 0.0000000 0.0000000 2.5509754 6 Ca 2.5395972 0.0000000 0.0000000 0.0000000 2.5395972 0.0000000 0.0000000 0.0000000 2.5509754 ---------------------------------------------------------------------------- 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 ... [ 13 13 7 ] 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: 0.90, Number of G-points: 297, Lambda: 0.17 Running harmonic phonon calculations... -------------------- Lattice thermal conductivity (RTA) -------------------- ======================= Grid point 0 (1/112) ======================= q-point: ( 0.00 0.00 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 5.83e-04 5.83e-04 2.98e-04 2.98e-04 Number of triplets: 112 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 4.263 ( 0.000 0.000 0.000) 0.000 4.263 ( -0.000 0.000 0.000) 0.000 4.414 ( 0.000 0.000 0.000) 0.000 4.414 ( 0.000 0.000 -0.000) 0.000 4.860 ( 0.000 0.000 -0.000) 0.000 5.587 ( -0.000 0.000 0.000) 0.000 5.587 ( 0.000 0.000 0.000) 0.000 5.756 ( -0.000 0.000 -0.000) 0.000 7.382 ( 0.000 0.000 -0.000) 0.000 7.382 ( -0.000 0.000 0.000) 0.000 7.496 ( -0.000 0.000 0.000) 0.000 7.890 ( -0.000 0.000 -0.000) 0.000 10.001 ( 0.000 0.000 0.000) 0.000 10.001 ( 0.000 -0.000 -0.000) 0.000 10.191 ( 0.000 0.000 0.000) 0.000 ======================= Grid point 1 (2/112) ======================= q-point: ( 0.08 0.00 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 5.83e-04 5.83e-04 2.98e-04 2.98e-04 Number of triplets: 196 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.667 ( 33.671 0.000 0.000) 33.671 0.687 ( 34.076 0.000 0.000) 34.076 1.166 ( 57.433 0.000 0.000) 57.433 4.287 ( 2.350 0.000 0.000) 2.350 4.421 ( 0.690 0.000 0.000) 0.690 4.454 ( 0.972 0.000 0.000) 0.972 4.916 ( -9.359 0.000 0.000) 9.359 4.956 ( 11.944 0.000 0.000) 11.944 5.546 ( -4.066 0.000 0.000) 4.066 5.632 ( 4.392 0.000 0.000) 4.392 5.864 ( 9.214 0.000 0.000) 9.214 7.416 ( 3.412 0.000 0.000) 3.412 7.511 ( 1.179 0.000 0.000) 1.179 7.788 ( -9.661 0.000 0.000) 9.661 9.936 ( -6.147 0.000 0.000) 6.147 9.966 ( -3.511 0.000 0.000) 3.511 10.179 ( -1.543 0.000 0.000) 1.543 11.304 ( -2.236 0.000 0.000) 2.236 ======================= Grid point 2 (3/112) ======================= q-point: ( 0.15 0.00 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 5.83e-04 5.83e-04 2.98e-04 2.98e-04 Number of triplets: 196 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.351 ( 34.706 0.000 0.000) 34.706 1.360 ( 33.030 0.000 0.000) 33.030 2.281 ( 53.392 0.000 0.000) 53.392 4.352 ( 3.882 0.000 0.000) 3.882 4.393 ( -6.173 0.000 0.000) 6.173 4.441 ( 1.239 0.000 0.000) 1.239 4.706 ( -10.632 0.000 0.000) 10.632 5.326 ( 20.406 0.000 0.000) 20.406 5.425 ( -8.012 0.000 0.000) 8.012 5.787 ( 13.388 0.000 0.000) 13.388 6.072 ( 10.899 0.000 0.000) 10.899 7.417 ( -16.265 0.000 0.000) 16.265 7.519 ( 6.900 0.000 0.000) 6.900 7.645 ( 1.629 0.000 0.000) 1.629 9.771 ( -10.016 0.000 0.000) 10.016 9.861 ( -6.902 0.000 0.000) 6.902 10.119 ( -4.587 0.000 0.000) 4.587 11.230 ( -5.342 0.000 0.000) 5.342 ======================= Grid point 3 (4/112) ======================= q-point: ( 0.23 0.00 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 5.83e-04 5.83e-04 2.98e-04 2.98e-04 Number of triplets: 196 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.006 ( 31.435 0.000 0.000) 31.435 2.054 ( 35.453 0.000 0.000) 35.453 3.273 ( 44.538 0.000 0.000) 44.538 4.248 ( -7.689 0.000 0.000) 7.689 4.434 ( 4.187 0.000 0.000) 4.187 4.469 ( 1.460 0.000 0.000) 1.460 4.518 ( -7.322 0.000 0.000) 7.322 5.227 ( -11.678 0.000 0.000) 11.678 5.586 ( 6.105 0.000 0.000) 6.105 6.260 ( 31.432 0.000 0.000) 31.432 6.286 ( 10.058 0.000 0.000) 10.058 6.983 ( -24.591 0.000 0.000) 24.591 7.692 ( 10.340 0.000 0.000) 10.340 7.755 ( 7.784 0.000 0.000) 7.784 9.544 ( -12.481 0.000 0.000) 12.481 9.691 ( -10.040 0.000 0.000) 10.040 9.998 ( -7.287 0.000 0.000) 7.287 11.083 ( -9.420 0.000 0.000) 9.420 ======================= Grid point 4 (5/112) ======================= q-point: ( 0.31 0.00 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 5.83e-04 5.83e-04 2.98e-04 2.98e-04 Number of triplets: 196 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.616 ( 29.429 0.000 0.000) 29.429 2.767 ( 35.643 0.000 0.000) 35.643 3.948 ( 17.298 0.000 0.000) 17.298 4.105 ( -6.224 0.000 0.000) 6.224 4.494 ( 0.796 0.000 0.000) 0.796 4.506 ( 10.937 0.000 0.000) 10.937 4.512 ( 3.416 0.000 0.000) 3.416 4.962 ( -14.546 0.000 0.000) 14.546 5.646 ( 0.738 0.000 0.000) 0.738 6.298 ( -20.598 0.000 0.000) 20.598 6.658 ( 4.987 0.000 0.000) 4.987 6.903 ( 30.405 0.000 0.000) 30.405 7.930 ( 13.356 0.000 0.000) 13.356 7.939 ( 10.357 0.000 0.000) 10.357 9.277 ( -14.124 0.000 0.000) 14.124 9.462 ( -12.768 0.000 0.000) 12.768 9.845 ( -7.200 0.000 0.000) 7.200 10.850 ( -13.855 0.000 0.000) 13.855 ======================= Grid point 5 (6/112) ======================= q-point: ( 0.38 0.00 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 5.83e-04 5.83e-04 2.98e-04 2.98e-04 Number of triplets: 196 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 3.182 ( 27.089 0.000 0.000) 27.089 3.472 ( 34.226 0.000 0.000) 34.226 4.014 ( -2.199 0.000 0.000) 2.199 4.022 ( -2.654 0.000 0.000) 2.654 4.460 ( -7.210 0.000 0.000) 7.210 4.567 ( 2.094 0.000 0.000) 2.094 4.685 ( -10.201 0.000 0.000) 10.201 4.864 ( 16.124 0.000 0.000) 16.124 5.627 ( -2.540 0.000 0.000) 2.540 5.748 ( -28.007 0.000 0.000) 28.007 6.938 ( 18.133 0.000 0.000) 18.133 7.398 ( 17.159 0.000 0.000) 17.159 8.163 ( 11.871 0.000 0.000) 11.871 8.221 ( 15.490 0.000 0.000) 15.490 8.983 ( -15.068 0.000 0.000) 15.068 9.184 ( -14.894 0.000 0.000) 14.894 9.754 ( -0.531 0.000 0.000) 0.531 10.534 ( -17.455 0.000 0.000) 17.455 ======================= Grid point 6 (7/112) ======================= q-point: ( 0.46 0.00 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 5.83e-04 5.83e-04 2.98e-04 2.98e-04 Number of triplets: 196 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 3.698 ( 24.358 0.000 0.000) 24.358 3.914 ( 3.668 0.000 0.000) 3.668 3.961 ( -2.691 0.000 0.000) 2.691 4.151 ( -20.536 0.000 0.000) 20.536 4.236 ( 30.295 0.000 0.000) 30.295 4.596 ( 0.842 0.000 0.000) 0.842 4.608 ( -0.697 0.000 0.000) 0.697 4.832 ( -23.362 0.000 0.000) 23.362 5.440 ( 1.630 0.000 0.000) 1.630 5.546 ( -5.491 0.000 0.000) 5.491 7.309 ( 17.055 0.000 0.000) 17.055 7.536 ( -3.512 0.000 0.000) 3.512 8.411 ( 12.967 0.000 0.000) 12.967 8.543 ( 16.447 0.000 0.000) 16.447 8.685 ( -14.401 0.000 0.000) 14.401 8.871 ( -16.196 0.000 0.000) 16.196 9.863 ( 11.442 0.000 0.000) 11.442 10.172 ( -17.937 0.000 0.000) 17.937 ======================= Grid point 14 (8/112) ======================= q-point: ( 0.08 0.08 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 5.83e-04 5.83e-04 2.98e-04 2.98e-04 Number of triplets: 196 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.926 ( 22.684 22.684 0.000) 32.080 0.945 ( 23.942 23.942 0.000) 33.859 1.653 ( 39.794 39.794 0.000) 56.277 4.249 ( -0.742 -0.742 0.000) 1.049 4.368 ( -3.074 -3.074 0.000) 4.348 4.598 ( 8.746 8.746 0.000) 12.368 4.933 ( -3.695 -3.695 0.000) 5.226 5.001 ( 7.079 7.079 0.000) 10.011 5.547 ( -1.839 -1.839 0.000) 2.601 5.641 ( 2.729 2.729 0.000) 3.860 5.979 ( 9.947 9.947 0.000) 14.067 7.327 ( -2.494 -2.494 0.000) 3.527 7.555 ( 2.607 2.607 0.000) 3.687 7.684 ( -9.867 -9.867 0.000) 13.954 9.839 ( -8.089 -8.089 0.000) 11.440 9.931 ( -4.243 -4.243 0.000) 6.000 10.198 ( 1.117 1.117 0.000) 1.579 11.305 ( -1.149 -1.149 0.000) 1.624 ======================= Grid point 15 (9/112) ======================= q-point: ( 0.15 0.08 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 5.83e-04 5.83e-04 2.98e-04 2.98e-04 Number of triplets: 340 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.473 ( 29.842 11.263 0.000) 31.897 1.510 ( 31.028 15.070 0.000) 34.494 2.536 ( 45.735 23.670 0.000) 51.497 4.267 ( 2.041 -4.943 0.000) 5.348 4.286 ( -5.211 -5.761 0.000) 7.768 4.680 ( 0.216 17.891 0.000) 17.893 4.787 ( -8.969 3.415 0.000) 9.597 5.307 ( 19.239 -1.542 0.000) 19.300 5.453 ( -6.774 2.416 0.000) 7.192 5.782 ( 12.806 -0.208 0.000) 12.807 6.194 ( 10.594 11.389 0.000) 15.554 7.329 ( -5.818 -8.368 0.000) 10.192 7.408 ( -8.202 -8.828 0.000) 12.050 7.650 ( 5.720 0.431 0.000) 5.736 9.639 ( -11.615 -11.650 0.000) 16.451 9.799 ( -8.770 -5.294 0.000) 10.244 10.201 ( -1.094 5.742 0.000) 5.846 11.244 ( -4.992 0.533 0.000) 5.020 ======================= Grid point 16 (10/112) ======================= q-point: ( 0.23 0.08 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 5.83e-04 5.83e-04 2.98e-04 2.98e-04 Number of triplets: 340 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.078 ( 30.086 6.857 0.000) 30.858 2.158 ( 33.331 10.097 0.000) 34.827 3.411 ( 39.854 13.535 0.000) 42.089 4.164 ( -6.632 -6.417 0.000) 9.229 4.317 ( 3.133 -6.290 0.000) 7.027 4.626 ( -6.225 4.938 0.000) 7.946 4.666 ( -0.945 17.313 0.000) 17.339 5.270 ( -10.740 3.738 0.000) 11.372 5.576 ( 6.707 -0.683 0.000) 6.742 6.234 ( 30.414 -2.514 0.000) 30.518 6.387 ( 8.307 9.741 0.000) 12.802 6.930 ( -23.660 -5.157 0.000) 24.215 7.509 ( 8.802 -13.353 0.000) 15.993 7.803 ( 9.502 1.135 0.000) 9.569 9.383 ( -13.679 -15.291 0.000) 20.516 9.585 ( -12.380 -6.297 0.000) 13.890 10.153 ( -3.614 10.558 0.000) 11.159 11.104 ( -9.014 1.531 0.000) 9.143 ======================= Grid point 17 (11/112) ======================= q-point: ( 0.31 0.08 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 5.83e-04 5.83e-04 2.98e-04 2.98e-04 Number of triplets: 340 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.665 ( 28.337 4.506 0.000) 28.693 2.833 ( 33.806 6.401 0.000) 34.407 3.987 ( 12.710 4.092 0.000) 13.353 4.036 ( -5.813 -6.015 0.000) 8.365 4.481 ( 16.982 -0.212 0.000) 16.984 4.560 ( -0.169 2.195 0.000) 2.202 4.647 ( -1.112 14.185 0.000) 14.229 5.023 ( -13.812 5.532 0.000) 14.878 5.648 ( 1.339 0.238 0.000) 1.360 6.307 ( -23.938 0.271 0.000) 23.939 6.676 ( 7.130 2.351 0.000) 7.507 6.862 ( 29.830 -4.049 0.000) 30.104 7.715 ( 11.593 -13.715 0.000) 17.959 8.022 ( 12.110 1.395 0.000) 12.190 9.098 ( -14.614 -18.938 0.000) 23.921 9.311 ( -14.726 -6.641 0.000) 16.154 10.067 ( -4.531 14.938 0.000) 15.611 10.883 ( -12.961 2.887 0.000) 13.279 ======================= Grid point 18 (12/112) ======================= q-point: ( 0.38 0.08 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 5.83e-04 5.83e-04 2.98e-04 2.98e-04 Number of triplets: 340 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 3.202 ( 24.849 1.479 0.000) 24.893 3.491 ( 30.317 1.411 0.000) 30.350 3.955 ( -0.730 -4.395 0.000) 4.455 4.049 ( -0.665 3.176 0.000) 3.244 4.571 ( 1.591 0.136 0.000) 1.596 4.598 ( -6.133 12.796 0.000) 14.190 4.743 ( -11.671 5.104 0.000) 12.738 4.873 ( 14.437 0.733 0.000) 14.456 5.643 ( -1.710 1.560 0.000) 2.315 5.771 ( -25.412 2.282 0.000) 25.514 6.928 ( 15.781 -1.012 0.000) 15.813 7.349 ( 16.935 -4.767 0.000) 17.593 7.967 ( 13.463 -13.903 0.000) 19.353 8.274 ( 12.688 0.546 0.000) 12.700 8.808 ( -14.194 -21.319 0.000) 25.612 9.011 ( -14.718 -6.276 0.000) 16.000 9.999 ( -1.292 17.418 0.000) 17.466 10.593 ( -15.616 5.422 0.000) 16.531 ======================= Grid point 19 (13/112) ======================= q-point: ( 0.46 0.08 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 5.83e-04 5.83e-04 2.98e-04 2.98e-04 Number of triplets: 340 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 3.622 ( 15.362 -6.039 0.000) 16.506 3.777 ( -1.160 -9.663 0.000) 9.732 4.080 ( 6.083 10.292 0.000) 11.955 4.257 ( 29.064 2.285 0.000) 29.154 4.329 ( -16.198 13.589 0.000) 21.143 4.606 ( 1.769 0.819 0.000) 1.949 4.642 ( -1.994 3.052 0.000) 3.646 4.816 ( -21.722 -1.405 0.000) 21.767 5.502 ( 0.651 5.897 0.000) 5.932 5.582 ( -4.295 3.475 0.000) 5.525 7.261 ( 15.943 -4.656 0.000) 16.609 7.482 ( -3.751 -5.212 0.000) 6.421 8.247 ( 14.295 -14.874 0.000) 20.630 8.518 ( 11.507 -2.534 0.000) 11.783 8.530 ( -13.822 -18.557 0.000) 23.138 8.744 ( -11.807 -5.789 0.000) 13.150 10.053 ( 7.341 15.325 0.000) 16.992 10.282 ( -14.564 9.841 0.000) 17.577 ======================= Grid point 28 (14/112) ======================= q-point: ( 0.15 0.15 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 5.83e-04 5.83e-04 2.98e-04 2.98e-04 Number of triplets: 196 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.801 ( 20.853 20.853 0.000) 29.490 1.912 ( 24.069 24.069 0.000) 34.039 3.129 ( 33.239 33.239 0.000) 47.007 4.160 ( -6.807 -6.807 0.000) 9.626 4.205 ( -1.356 -1.356 0.000) 1.918 4.774 ( -4.036 -4.036 0.000) 5.708 5.045 ( 12.304 12.304 0.000) 17.401 5.302 ( 3.299 3.299 0.000) 4.666 5.509 ( 3.273 3.273 0.000) 4.628 5.821 ( 6.648 6.648 0.000) 9.401 6.461 ( 13.028 13.028 0.000) 18.424 7.158 ( -15.376 -15.376 0.000) 21.746 7.186 ( -4.571 -4.571 0.000) 6.464 7.690 ( 3.948 3.948 0.000) 5.584 9.357 ( -15.869 -15.869 0.000) 22.442 9.653 ( -9.172 -9.172 0.000) 12.972 10.299 ( 3.735 3.735 0.000) 5.282 11.222 ( -3.046 -3.046 0.000) 4.308 ======================= Grid point 29 (15/112) ======================= q-point: ( 0.23 0.15 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 5.83e-04 5.83e-04 2.98e-04 2.98e-04 Number of triplets: 340 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.272 ( 25.239 12.501 0.000) 28.165 2.440 ( 28.025 17.473 0.000) 33.026 3.784 ( 29.457 22.484 0.000) 37.057 4.021 ( -6.809 -7.485 0.000) 10.119 4.217 ( 3.882 -3.711 0.000) 5.370 4.668 ( -5.614 -0.681 0.000) 5.655 5.075 ( -4.146 20.002 0.000) 20.427 5.340 ( -3.621 2.609 0.000) 4.463 5.598 ( 4.389 4.738 0.000) 6.459 6.169 ( 26.974 -3.331 0.000) 27.179 6.628 ( 0.019 10.474 0.000) 10.474 6.797 ( -16.139 -5.245 0.000) 16.970 7.220 ( 7.212 -14.416 0.000) 16.119 7.813 ( 8.333 0.655 0.000) 8.359 9.016 ( -17.993 -20.368 0.000) 27.177 9.438 ( -12.178 -8.775 0.000) 15.010 10.346 ( 1.002 8.363 0.000) 8.423 11.119 ( -7.096 -0.451 0.000) 7.110 ======================= Grid point 30 (16/112) ======================= q-point: ( 0.31 0.15 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 5.83e-04 5.83e-04 2.98e-04 2.98e-04 Number of triplets: 340 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.779 ( 24.632 6.685 0.000) 25.523 3.010 ( 28.236 10.807 0.000) 30.233 3.902 ( -4.488 -6.410 0.000) 7.825 4.097 ( 3.795 5.696 0.000) 6.844 4.521 ( 23.141 5.071 0.000) 23.690 4.579 ( -2.533 -0.432 0.000) 2.570 4.965 ( -6.405 12.796 0.000) 14.310 5.193 ( -10.183 13.732 0.000) 17.096 5.663 ( 2.196 1.491 0.000) 2.654 6.280 ( -23.597 -3.077 0.000) 23.797 6.750 ( 28.257 -6.717 0.000) 29.044 6.765 ( 3.984 5.685 0.000) 6.942 7.423 ( 11.835 -14.033 0.000) 18.357 8.013 ( 11.250 -1.608 0.000) 11.364 8.646 ( -18.666 -24.628 0.000) 30.902 9.175 ( -13.753 -7.693 0.000) 15.759 10.346 ( -0.716 12.491 0.000) 12.511 10.944 ( -10.235 2.665 0.000) 10.577 ======================= Grid point 31 (17/112) ======================= q-point: ( 0.38 0.15 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 5.83e-04 5.83e-04 2.98e-04 2.98e-04 Number of triplets: 340 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 3.223 ( 18.735 0.629 0.000) 18.746 3.496 ( 15.596 -1.783 0.000) 15.697 3.910 ( 9.678 1.373 0.000) 9.775 4.156 ( 4.329 7.049 0.000) 8.272 4.563 ( 1.196 -1.186 0.000) 1.685 4.825 ( -7.715 5.176 0.000) 9.291 4.890 ( 9.637 1.209 0.000) 9.712 4.954 ( -13.054 18.709 0.000) 22.813 5.688 ( 0.363 2.842 0.000) 2.865 5.837 ( -18.301 4.132 0.000) 18.762 6.894 ( 9.248 -2.838 0.000) 9.674 7.219 ( 16.636 -7.735 0.000) 18.347 7.667 ( 12.080 -14.783 0.000) 19.091 8.241 ( 11.040 -3.236 0.000) 11.504 8.290 ( -15.977 -28.112 0.000) 32.334 8.899 ( -13.541 -6.123 0.000) 14.861 10.334 ( 0.071 15.340 0.000) 15.340 10.723 ( -11.410 6.812 0.000) 13.289 ======================= Grid point 32 (18/112) ======================= q-point: ( 0.46 0.15 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 5.83e-04 5.83e-04 2.98e-04 2.98e-04 Number of triplets: 340 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 3.494 ( 8.247 -6.249 0.000) 10.347 3.586 ( -1.655 -8.931 0.000) 9.083 4.318 ( 25.000 3.518 0.000) 25.247 4.320 ( 12.153 12.285 0.000) 17.281 4.609 ( -14.114 11.130 0.000) 17.974 4.618 ( 3.789 0.175 0.000) 3.793 4.739 ( -7.226 8.853 0.000) 11.427 4.796 ( -17.431 0.205 0.000) 17.432 5.653 ( -0.853 8.503 0.000) 8.545 5.677 ( -1.440 5.665 0.000) 5.845 7.128 ( 13.201 -8.587 0.000) 15.748 7.341 ( -4.796 -8.500 0.000) 9.760 7.888 ( 9.497 -19.260 0.000) 21.475 8.049 ( -8.127 -26.732 0.000) 27.940 8.446 ( 9.583 -4.433 0.000) 10.558 8.648 ( -11.210 -4.886 0.000) 12.228 10.372 ( 4.208 15.333 0.000) 15.900 10.509 ( -9.267 11.747 0.000) 14.963 ======================= Grid point 42 (19/112) ======================= q-point: ( 0.23 0.23 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 5.83e-04 5.83e-04 2.98e-04 2.98e-04 Number of triplets: 196 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.574 ( 17.287 17.287 0.000) 24.447 2.831 ( 20.850 20.850 0.000) 29.486 3.882 ( -5.907 -5.907 0.000) 8.354 4.163 ( -0.197 -0.197 0.000) 0.279 4.266 ( 22.964 22.964 0.000) 32.476 4.617 ( -3.814 -3.814 0.000) 5.394 5.216 ( -4.263 -4.263 0.000) 6.029 5.470 ( 8.130 8.130 0.000) 11.497 5.756 ( 4.723 4.723 0.000) 6.680 6.203 ( 12.166 12.166 0.000) 17.206 6.505 ( -13.946 -13.946 0.000) 19.722 6.962 ( -6.601 -6.601 0.000) 9.336 6.987 ( 10.403 10.403 0.000) 14.712 7.857 ( 4.219 4.219 0.000) 5.966 8.587 ( -22.195 -22.195 0.000) 31.389 9.237 ( -11.106 -11.106 0.000) 15.706 10.482 ( 5.223 5.223 0.000) 7.386 11.078 ( -3.698 -3.698 0.000) 5.230 ======================= Grid point 43 (20/112) ======================= q-point: ( 0.31 0.23 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 5.83e-04 5.83e-04 2.98e-04 2.98e-04 Number of triplets: 340 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.935 ( 17.737 8.896 0.000) 19.843 3.230 ( 17.028 9.711 0.000) 19.602 3.820 ( 1.433 -0.451 0.000) 1.503 4.180 ( 2.942 2.984 0.000) 4.191 4.541 ( -3.103 -3.096 0.000) 4.383 4.698 ( 18.364 11.522 0.000) 21.680 5.077 ( -8.551 0.570 0.000) 8.570 5.540 ( -3.493 15.250 0.000) 15.645 5.722 ( -2.022 4.980 0.000) 5.375 6.198 ( -15.689 -4.804 0.000) 16.408 6.630 ( 24.818 -3.474 0.000) 25.060 6.812 ( -4.817 -3.628 0.000) 6.031 7.241 ( 11.277 -1.895 0.000) 11.435 7.986 ( 8.331 -0.477 0.000) 8.344 8.138 ( -22.314 -25.714 0.000) 34.045 9.002 ( -12.090 -9.444 0.000) 15.341 10.560 ( 2.720 8.815 0.000) 9.225 10.977 ( -6.075 0.594 0.000) 6.104 ======================= Grid point 44 (21/112) ======================= q-point: ( 0.38 0.23 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 5.83e-04 5.83e-04 2.98e-04 2.98e-04 Number of triplets: 340 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 3.238 ( 11.578 1.173 0.000) 11.637 3.425 ( 2.934 -4.364 0.000) 5.259 4.015 ( 17.131 8.180 0.000) 18.984 4.298 ( 8.905 6.495 0.000) 11.022 4.519 ( 1.694 -3.076 0.000) 3.511 4.895 ( -9.153 2.234 0.000) 9.422 4.940 ( 4.113 4.024 0.000) 5.754 5.330 ( -14.763 16.828 0.000) 22.386 5.748 ( 2.521 2.871 0.000) 3.821 5.927 ( -9.929 4.569 0.000) 10.930 6.781 ( 2.154 -9.096 0.000) 9.348 7.069 ( 16.812 -6.291 0.000) 17.951 7.435 ( 7.946 -7.332 0.000) 10.812 7.717 ( -18.630 -28.694 0.000) 34.212 8.168 ( 9.322 -3.556 0.000) 9.977 8.762 ( -11.730 -7.462 0.000) 13.903 10.601 ( 1.795 11.289 0.000) 11.431 10.847 ( -6.623 5.331 0.000) 8.502 ======================= Grid point 45 (22/112) ======================= q-point: ( 0.46 0.23 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 5.83e-04 5.83e-04 2.98e-04 2.98e-04 Number of triplets: 340 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 3.389 ( 4.066 -4.001 0.000) 5.705 3.433 ( -0.970 -6.109 0.000) 6.185 4.382 ( 16.089 2.457 0.000) 16.276 4.469 ( 5.427 0.301 0.000) 5.436 4.666 ( 13.907 6.350 0.000) 15.289 4.740 ( -4.530 5.248 0.000) 6.932 4.847 ( -11.004 5.101 0.000) 12.129 5.000 ( -17.569 13.320 0.000) 22.048 5.791 ( 1.609 5.278 0.000) 5.518 5.820 ( -1.983 7.653 0.000) 7.905 6.908 ( 10.367 -13.778 0.000) 17.243 7.149 ( -10.190 -11.426 0.000) 15.310 7.529 ( 1.307 -23.082 0.000) 23.119 7.543 ( 2.295 -13.690 0.000) 13.881 8.350 ( 9.013 -4.907 0.000) 10.263 8.540 ( -10.250 -5.796 0.000) 11.775 10.645 ( 2.909 11.758 0.000) 12.112 10.726 ( -5.177 9.550 0.000) 10.863 ======================= Grid point 56 (23/112) ======================= q-point: ( 0.31 0.31 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 5.83e-04 5.83e-04 2.98e-04 2.98e-04 Number of triplets: 196 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 3.122 ( 9.188 9.188 0.000) 12.994 3.345 ( 1.810 1.810 0.000) 2.560 3.931 ( 11.162 11.162 0.000) 15.785 4.260 ( 6.017 6.017 0.000) 8.510 4.469 ( -3.477 -3.477 0.000) 4.917 4.924 ( 9.708 9.708 0.000) 13.729 5.033 ( -4.396 -4.396 0.000) 6.217 5.711 ( 4.357 4.357 0.000) 6.162 5.778 ( -3.703 -3.703 0.000) 5.237 6.097 ( -5.148 -5.148 0.000) 7.280 6.665 ( -8.096 -8.096 0.000) 11.450 6.706 ( 11.714 11.714 0.000) 16.566 7.294 ( 4.279 4.279 0.000) 6.052 7.631 ( -24.649 -24.649 0.000) 34.859 8.015 ( 3.547 3.547 0.000) 5.017 8.805 ( -10.048 -10.048 0.000) 14.210 10.702 ( 5.513 5.513 0.000) 7.796 10.969 ( -1.317 -1.317 0.000) 1.862 ======================= Grid point 57 (24/112) ======================= q-point: ( 0.38 0.31 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 5.83e-04 5.83e-04 2.98e-04 2.98e-04 Number of triplets: 340 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 3.274 ( 5.424 2.225 0.000) 5.862 3.349 ( -0.391 -2.863 0.000) 2.889 4.199 ( 13.753 9.306 0.000) 16.606 4.396 ( 1.614 0.868 0.000) 1.833 4.477 ( 10.816 2.407 0.000) 11.081 4.925 ( -5.550 1.049 0.000) 5.649 5.043 ( 1.493 5.621 0.000) 5.816 5.559 ( -15.378 4.742 0.000) 16.093 5.797 ( 3.795 2.178 0.000) 4.376 6.005 ( -3.712 2.792 0.000) 4.644 6.549 ( -2.742 -12.697 0.000) 12.990 7.002 ( 15.088 -1.135 0.000) 15.130 7.168 ( -21.087 -24.123 0.000) 32.040 7.362 ( 2.200 -1.086 0.000) 2.453 8.119 ( 6.440 -0.972 0.000) 6.513 8.606 ( -9.674 -7.880 0.000) 12.477 10.787 ( 3.258 7.375 0.000) 8.063 10.932 ( -2.219 3.145 0.000) 3.849 ======================= Grid point 58 (25/112) ======================= q-point: ( 0.46 0.31 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 5.83e-04 5.83e-04 2.98e-04 2.98e-04 Number of triplets: 340 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 3.337 ( 1.283 -1.233 0.000) 1.780 3.345 ( -0.012 -2.698 0.000) 2.698 4.406 ( 5.119 -0.051 0.000) 5.119 4.417 ( 1.639 -3.580 0.000) 3.938 4.791 ( 17.243 5.433 0.000) 18.078 4.866 ( 1.217 7.324 0.000) 7.424 4.993 ( -4.471 8.515 0.000) 9.618 5.206 ( -18.974 6.891 0.000) 20.186 5.873 ( 3.738 2.745 0.000) 4.638 5.942 ( -3.043 4.240 0.000) 5.219 6.581 ( 6.347 -17.963 0.000) 19.051 6.800 ( -15.099 -22.649 0.000) 27.221 7.253 ( 9.241 -4.495 0.000) 10.277 7.366 ( -2.286 -4.438 0.000) 4.992 8.260 ( 7.565 -3.817 0.000) 8.474 8.422 ( -8.663 -5.821 0.000) 10.437 10.841 ( 2.305 7.829 0.000) 8.162 10.886 ( -2.269 6.411 0.000) 6.800 ======================= Grid point 70 (26/112) ======================= q-point: ( 0.38 0.38 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 5.83e-04 5.83e-04 2.98e-04 2.98e-04 Number of triplets: 196 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 3.315 ( -0.558 -0.558 0.000) 0.789 3.315 ( 1.636 1.636 0.000) 2.313 4.351 ( 5.033 5.033 0.000) 7.118 4.358 ( -1.765 -1.765 0.000) 2.495 4.637 ( 11.522 11.522 0.000) 16.294 4.954 ( 2.286 2.286 0.000) 3.232 5.135 ( 2.879 2.879 0.000) 4.072 5.516 ( -8.039 -8.039 0.000) 11.369 5.842 ( 2.324 2.324 0.000) 3.287 6.027 ( -0.560 -0.560 0.000) 0.792 6.325 ( -8.706 -8.706 0.000) 12.312 6.671 ( -20.108 -20.108 0.000) 28.436 7.116 ( 6.627 6.627 0.000) 9.372 7.353 ( -0.403 -0.403 0.000) 0.569 8.133 ( 2.315 2.315 0.000) 3.274 8.452 ( -7.410 -7.410 0.000) 10.480 10.902 ( 4.218 4.218 0.000) 5.966 10.975 ( 1.252 1.252 0.000) 1.770 ======================= Grid point 71 (27/112) ======================= q-point: ( 0.46 0.38 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 5.83e-04 5.83e-04 2.98e-04 2.98e-04 Number of triplets: 340 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 3.320 ( 0.723 -0.094 0.000) 0.729 3.331 ( -0.086 0.324 0.000) 0.335 4.355 ( 1.327 -2.396 0.000) 2.739 4.387 ( -0.911 -1.637 0.000) 1.873 4.906 ( 13.970 6.596 0.000) 15.449 5.016 ( 2.891 7.101 0.000) 7.667 5.150 ( -0.449 6.525 0.000) 6.540 5.284 ( -13.507 1.367 0.000) 13.576 5.901 ( 3.823 0.293 0.000) 3.835 5.984 ( -3.714 0.108 0.000) 3.715 6.237 ( 0.695 -15.302 0.000) 15.318 6.356 ( -10.993 -19.808 0.000) 22.654 7.249 ( 5.723 2.296 0.000) 6.167 7.329 ( -2.365 -0.198 0.000) 2.373 8.205 ( 4.632 -1.634 0.000) 4.912 8.314 ( -6.261 -4.803 0.000) 7.891 10.962 ( 1.951 4.397 0.000) 4.811 10.984 ( -0.301 3.475 0.000) 3.488 ======================= Grid point 84 (28/112) ======================= q-point: ( 0.46 0.46 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 5.83e-04 5.83e-04 2.98e-04 2.98e-04 Number of triplets: 196 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 3.329 ( 0.704 0.704 0.000) 0.996 3.337 ( 0.032 0.032 0.000) 0.045 4.330 ( -0.019 -0.019 0.000) 0.027 4.350 ( -1.777 -1.777 0.000) 2.513 5.054 ( 7.414 7.414 0.000) 10.485 5.122 ( 2.232 2.232 0.000) 3.157 5.235 ( 1.902 1.902 0.000) 2.690 5.269 ( -2.364 -2.364 0.000) 3.344 5.908 ( 1.296 1.296 0.000) 1.833 5.967 ( -1.813 -1.813 0.000) 2.563 6.008 ( -5.858 -5.858 0.000) 8.285 6.060 ( -8.945 -8.945 0.000) 12.650 7.301 ( 2.321 2.321 0.000) 3.283 7.329 ( -0.403 -0.403 0.000) 0.569 8.196 ( 0.802 0.802 0.000) 1.134 8.235 ( -3.017 -3.017 0.000) 4.266 11.021 ( 1.575 1.575 0.000) 2.227 11.028 ( 0.910 0.910 0.000) 1.287 ======================= Grid point 169 (29/112) ======================= q-point: ( 0.00 0.00 0.14) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 5.83e-04 5.83e-04 2.98e-04 2.98e-04 Number of triplets: 112 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.700 ( -0.000 -0.000 32.585) 32.585 0.700 ( 0.000 0.000 32.585) 32.585 0.996 ( 0.000 0.000 46.152) 46.152 3.918 ( -0.000 0.000 -20.687) 20.687 3.918 ( -0.000 0.000 -20.687) 20.687 4.683 ( 0.000 0.000 13.590) 13.590 4.683 ( 0.000 0.000 13.590) 13.590 5.582 ( 0.000 0.000 -0.496) 0.496 5.582 ( -0.000 -0.000 -0.496) 0.496 5.588 ( 0.000 0.000 -15.594) 15.594 6.918 ( -0.000 0.000 -7.526) 7.526 7.379 ( -0.000 -0.000 -0.255) 0.255 7.379 ( -0.000 0.000 -0.255) 0.255 7.498 ( -0.000 0.000 0.106) 0.106 8.065 ( 0.000 0.000 13.348) 13.348 10.000 ( -0.000 -0.000 -0.085) 0.085 10.000 ( 0.000 0.000 -0.085) 0.085 12.994 ( 0.000 -0.000 -0.530) 0.530 ======================= Grid point 170 (30/112) ======================= q-point: ( 0.08 0.00 0.14) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 5.83e-04 5.83e-04 2.98e-04 2.98e-04 Number of triplets: 322 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.714 ( 17.035 0.000 16.795) 23.921 0.979 ( 23.775 0.000 23.174) 33.201 1.645 ( 44.856 0.000 32.296) 55.273 3.948 ( 2.909 0.000 -20.150) 20.358 4.122 ( 13.152 0.000 -29.366) 32.177 4.662 ( -3.758 0.000 12.945) 13.480 4.685 ( 0.119 0.000 13.046) 13.046 5.421 ( -8.213 0.000 -4.257) 9.250 5.543 ( -3.856 0.000 -0.300) 3.868 5.639 ( 3.255 0.000 -1.957) 3.798 6.189 ( -12.079 0.000 26.298) 28.939 7.413 ( 3.418 0.000 -0.251) 3.427 7.504 ( -0.414 0.000 -1.954) 1.997 7.626 ( -3.225 0.000 -12.264) 12.681 9.094 ( 53.229 0.000 -29.061) 60.646 9.965 ( -3.514 0.000 -0.087) 3.515 9.971 ( -2.777 0.000 -0.162) 2.782 12.290 ( -45.644 0.000 29.786) 54.503 ======================= Grid point 171 (31/112) ======================= q-point: ( 0.15 0.00 0.14) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 5.83e-04 5.83e-04 2.98e-04 2.98e-04 Number of triplets: 322 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.237 ( 31.129 0.000 -3.991) 31.384 1.526 ( 29.212 0.000 14.608) 32.661 2.591 ( 47.868 0.000 23.261) 53.220 4.030 ( 5.146 0.000 -18.539) 19.240 4.257 ( -0.915 0.000 -27.027) 27.043 4.527 ( -7.619 0.000 7.803) 10.906 4.686 ( -0.079 0.000 11.393) 11.394 5.428 ( -7.593 0.000 0.279) 7.599 5.490 ( 12.387 0.000 2.611) 12.659 5.740 ( 7.854 0.000 -3.783) 8.718 6.209 ( 8.584 0.000 12.996) 15.575 7.354 ( -13.645 0.000 -5.789) 14.823 7.517 ( 6.920 0.000 -0.230) 6.923 7.633 ( 4.403 0.000 -0.658) 4.452 9.687 ( 7.136 0.000 -8.545) 11.133 9.860 ( -6.906 0.000 -0.093) 6.907 9.932 ( 1.628 0.000 -6.192) 6.402 11.555 ( -27.959 0.000 19.351) 34.002 ======================= Grid point 172 (32/112) ======================= q-point: ( 0.23 0.00 0.14) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 5.83e-04 5.83e-04 2.98e-04 2.98e-04 Number of triplets: 322 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.892 ( 33.682 0.000 -11.350) 35.543 2.117 ( 29.446 0.000 10.068) 31.120 3.500 ( 41.040 0.000 17.414) 44.581 4.147 ( -7.377 0.000 -17.232) 18.744 4.147 ( 6.203 0.000 -15.913) 17.079 4.406 ( -4.007 0.000 1.284) 4.208 4.677 ( -0.922 0.000 8.579) 8.629 5.242 ( -10.973 0.000 1.267) 11.046 5.656 ( 2.520 0.000 2.628) 3.641 6.006 ( 15.128 0.000 -13.270) 20.123 6.464 ( 15.398 0.000 8.060) 17.379 7.067 ( -11.218 0.000 6.484) 12.957 7.690 ( 10.370 0.000 -0.183) 10.372 7.758 ( 7.842 0.000 0.244) 7.845 9.594 ( -10.513 0.000 4.411) 11.401 9.690 ( -10.044 0.000 -0.100) 10.044 9.952 ( -2.978 0.000 -3.377) 4.502 11.115 ( -17.473 0.000 2.078) 17.597 ======================= Grid point 173 (33/112) ======================= q-point: ( 0.31 0.00 0.14) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 5.83e-04 5.83e-04 2.98e-04 2.98e-04 Number of triplets: 322 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.571 ( 33.889 0.000 -15.294) 37.180 2.694 ( 28.112 0.000 7.236) 29.029 4.007 ( -4.251 0.000 -9.908) 10.781 4.041 ( 5.255 0.000 4.062) 6.642 4.278 ( 6.590 0.000 -12.348) 13.996 4.516 ( 20.139 0.000 5.256) 20.814 4.639 ( -3.289 0.000 4.418) 5.508 4.997 ( -13.031 0.000 2.916) 13.353 5.627 ( -5.426 0.000 -4.203) 6.863 6.134 ( -5.373 0.000 -7.879) 9.537 6.670 ( 8.904 0.000 1.641) 9.054 7.167 ( 19.609 0.000 17.367) 26.195 7.929 ( 13.381 0.000 -0.132) 13.382 7.940 ( 10.194 0.000 0.108) 10.194 9.338 ( -14.579 0.000 5.710) 15.657 9.461 ( -12.769 0.000 -0.105) 12.770 9.834 ( -7.109 0.000 -0.700) 7.144 10.798 ( -15.298 0.000 -4.988) 16.091 ======================= Grid point 174 (34/112) ======================= q-point: ( 0.38 0.00 0.14) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 5.83e-04 5.83e-04 2.98e-04 2.98e-04 Number of triplets: 322 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 3.232 ( 31.355 0.000 -18.597) 36.455 3.238 ( 26.060 0.000 5.137) 26.561 3.934 ( -2.347 0.000 -7.717) 8.066 4.018 ( -2.318 0.000 -1.268) 2.642 4.404 ( 5.382 0.000 -7.251) 9.030 4.506 ( -11.044 0.000 -0.857) 11.077 4.762 ( -8.951 0.000 4.326) 9.942 4.885 ( 6.728 0.000 -2.230) 7.088 5.467 ( -5.912 0.000 -3.616) 6.930 5.934 ( -10.257 0.000 9.815) 14.197 6.971 ( 19.425 0.000 2.786) 19.624 7.544 ( 13.855 0.000 11.700) 18.134 8.161 ( 11.750 0.000 -0.096) 11.751 8.220 ( 15.500 0.000 -0.100) 15.500 9.023 ( -16.531 0.000 4.070) 17.024 9.183 ( -14.892 0.000 -0.104) 14.893 9.737 ( -0.949 0.000 -1.478) 1.756 10.478 ( -16.899 0.000 -5.290) 17.708 ======================= Grid point 175 (35/112) ======================= q-point: ( 0.46 0.00 0.14) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 5.83e-04 5.83e-04 2.98e-04 2.98e-04 Number of triplets: 322 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 3.724 ( 13.660 0.000 -16.138) 21.143 3.734 ( 23.449 0.000 3.358) 23.688 3.869 ( -4.502 0.000 -7.688) 8.909 4.143 ( 18.909 0.000 -7.381) 20.299 4.170 ( -19.754 0.000 1.709) 19.828 4.527 ( 5.415 0.000 -4.440) 7.002 4.632 ( -5.235 0.000 0.373) 5.249 4.636 ( -24.534 0.000 -15.512) 29.027 5.556 ( 10.002 0.000 11.405) 15.170 5.749 ( -9.007 0.000 13.241) 16.014 7.373 ( 18.717 0.000 5.479) 19.502 7.634 ( -5.341 0.000 8.242) 9.821 8.409 ( 13.179 0.000 -0.105) 13.179 8.542 ( 16.446 0.000 -0.093) 16.446 8.696 ( -15.599 0.000 1.317) 15.655 8.870 ( -16.192 0.000 -0.099) 16.193 9.837 ( 10.913 0.000 -2.333) 11.159 10.131 ( -17.073 0.000 -3.721) 17.474 ======================= Grid point 183 (36/112) ======================= q-point: ( 0.08 0.08 0.14) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 5.83e-04 5.83e-04 2.98e-04 2.98e-04 Number of triplets: 322 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.905 ( 18.257 18.257 5.858) 26.476 1.161 ( 18.148 18.148 19.716) 32.364 2.038 ( 33.699 33.699 27.636) 55.090 3.977 ( 2.319 2.319 -18.957) 19.239 4.196 ( 4.988 4.988 -27.740) 28.623 4.585 ( -3.294 -3.294 8.380) 9.588 4.805 ( 6.130 6.130 12.914) 15.555 5.332 ( -3.026 -3.026 -0.007) 4.279 5.575 ( -2.093 -2.093 -0.785) 3.062 5.624 ( 2.284 2.284 -1.525) 3.572 6.194 ( 2.395 2.395 18.966) 19.266 7.318 ( -2.638 -2.638 -0.830) 3.822 7.549 ( -7.087 -7.087 -11.240) 15.059 7.566 ( 2.894 2.894 0.968) 4.206 9.474 ( 24.368 24.368 -24.462) 42.261 9.838 ( -8.109 -8.109 -0.124) 11.468 10.035 ( 2.260 2.260 -0.930) 3.328 11.947 ( -26.406 -26.406 28.527) 46.993 ======================= Grid point 184 (37/112) ======================= q-point: ( 0.15 0.08 0.14) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 5.83e-04 5.83e-04 2.98e-04 2.98e-04 Number of triplets: 592 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.388 ( 28.456 14.505 -5.745) 32.452 1.631 ( 26.863 10.478 13.939) 32.027 2.817 ( 41.554 21.114 21.324) 51.256 4.041 ( 4.146 0.516 -16.532) 17.052 4.208 ( -4.152 -4.185 -18.763) 19.667 4.527 ( -3.135 1.447 -0.366) 3.472 4.859 ( -0.794 13.969 9.834) 17.102 5.428 ( 3.273 0.243 0.074) 3.283 5.490 ( 2.466 -0.509 3.312) 4.161 5.739 ( 9.354 0.420 -3.682) 10.061 6.302 ( 7.972 8.712 10.242) 15.632 7.288 ( -9.528 -6.310 -4.120) 12.148 7.382 ( 0.125 -10.068 -1.677) 10.208 7.657 ( 5.917 1.500 0.776) 6.153 9.639 ( -10.913 -11.602 0.077) 15.928 9.756 ( 1.756 0.968 -3.557) 4.083 10.090 ( 3.422 8.827 -5.413) 10.905 11.454 ( -21.049 -8.742 13.710) 26.598 ======================= Grid point 185 (38/112) ======================= q-point: ( 0.23 0.08 0.14) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 5.83e-04 5.83e-04 2.98e-04 2.98e-04 Number of triplets: 592 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.998 ( 31.763 10.402 -11.180) 35.243 2.191 ( 28.475 7.084 9.949) 30.984 3.617 ( 35.652 11.239 15.311) 40.396 4.085 ( -6.667 -4.770 -12.654) 15.077 4.145 ( 6.770 -0.914 -13.045) 14.726 4.453 ( -3.307 3.906 -2.739) 5.805 4.820 ( -2.549 13.652 7.478) 15.773 5.274 ( -10.545 2.802 0.112) 10.911 5.643 ( 3.482 -1.020 2.866) 4.624 6.038 ( 16.102 2.362 -12.171) 20.322 6.509 ( 12.412 5.083 7.025) 15.141 7.017 ( -11.114 -4.941 6.610) 13.843 7.509 ( 9.095 -13.333 -0.041) 16.139 7.807 ( 9.101 1.415 0.374) 9.217 9.392 ( -13.479 -16.601 0.496) 21.390 9.643 ( -10.953 -3.437 5.441) 12.703 10.118 ( -1.327 11.195 -2.695) 11.591 11.105 ( -14.717 -0.970 -0.404) 14.754 ======================= Grid point 186 (39/112) ======================= q-point: ( 0.31 0.08 0.14) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 5.83e-04 5.83e-04 2.98e-04 2.98e-04 Number of triplets: 592 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.635 ( 31.016 6.149 -12.840) 34.127 2.761 ( 28.610 6.289 5.782) 29.859 3.954 ( -4.023 -5.556 -8.552) 10.963 4.034 ( 2.756 1.107 0.123) 2.973 4.358 ( 6.759 5.630 -9.691) 13.088 4.536 ( 19.257 2.181 5.841) 20.242 4.759 ( -3.756 11.961 4.710) 13.393 5.039 ( -12.493 3.851 1.684) 13.181 5.637 ( -4.038 1.020 -2.977) 5.119 6.142 ( -7.278 0.632 -8.196) 10.980 6.692 ( 8.335 2.401 1.530) 8.808 7.115 ( 19.388 -5.128 16.822) 26.176 7.721 ( 11.900 -13.436 0.521) 17.956 8.017 ( 11.625 1.271 -0.488) 11.704 9.109 ( -14.544 -20.490 0.705) 25.136 9.366 ( -15.925 -4.895 5.456) 17.531 10.054 ( -4.276 14.884 -0.990) 15.517 10.827 ( -13.784 2.610 -5.326) 15.006 ======================= Grid point 187 (40/112) ======================= q-point: ( 0.38 0.08 0.14) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 5.83e-04 5.83e-04 2.98e-04 2.98e-04 Number of triplets: 592 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 3.192 ( 23.930 -0.332 -6.805) 24.881 3.355 ( 30.434 7.376 -4.459) 31.631 3.878 ( -3.414 -5.132 -5.548) 8.293 4.027 ( 0.015 1.997 -3.670) 4.178 4.456 ( 5.012 3.656 -7.107) 9.434 4.629 ( -11.136 11.639 -0.192) 16.109 4.769 ( -5.876 0.699 2.140) 6.293 4.908 ( 1.755 2.572 -0.536) 3.159 5.512 ( -4.156 4.315 -2.753) 6.593 5.933 ( -9.716 -0.002 8.824) 13.125 6.956 ( 16.945 -1.526 2.358) 17.176 7.489 ( 13.714 -5.390 11.324) 18.583 7.979 ( 13.751 -13.270 1.087) 19.140 8.260 ( 12.314 0.093 -1.250) 12.378 8.822 ( -13.762 -22.758 1.160) 26.621 9.034 ( -16.589 -4.967 2.519) 17.499 9.984 ( -1.599 17.477 -1.239) 17.593 10.539 ( -14.962 5.633 -5.072) 16.773 ======================= Grid point 188 (41/112) ======================= q-point: ( 0.46 0.08 0.14) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 5.83e-04 5.83e-04 2.98e-04 2.98e-04 Number of triplets: 592 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 3.575 ( 13.696 -6.464 -6.102) 16.328 3.752 ( -3.753 -7.421 -2.263) 8.619 3.957 ( 20.966 11.947 -7.836) 25.372 4.162 ( 16.597 2.315 -7.588) 18.396 4.328 ( -16.767 12.277 0.161) 20.781 4.557 ( 3.662 2.709 -4.011) 6.069 4.629 ( -16.710 0.260 -9.593) 19.269 4.676 ( -10.547 3.623 -3.496) 11.687 5.596 ( 8.740 3.868 9.897) 13.759 5.766 ( -7.942 1.670 11.974) 14.465 7.317 ( 17.496 -5.458 4.761) 18.936 7.573 ( -5.754 -5.964 7.631) 11.266 8.265 ( 14.561 -13.922 1.665) 20.215 8.489 ( 7.611 -5.657 -1.940) 9.679 8.564 ( -9.843 -16.131 2.468) 19.058 8.734 ( -12.726 -5.365 -0.751) 13.831 10.030 ( 6.759 15.457 -2.093) 16.999 10.244 ( -13.714 10.046 -3.483) 17.353 ======================= Grid point 197 (42/112) ======================= q-point: ( 0.15 0.15 0.14) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 5.83e-04 5.83e-04 2.98e-04 2.98e-04 Number of triplets: 322 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.780 ( 23.544 23.544 -8.673) 34.407 1.937 ( 19.545 19.545 12.175) 30.203 3.350 ( 29.878 29.878 16.652) 45.416 4.055 ( 1.337 1.337 -12.713) 12.853 4.101 ( -6.052 -6.052 -10.803) 13.783 4.547 ( -0.544 -0.544 -6.826) 6.869 5.139 ( 9.395 9.395 7.425) 15.221 5.445 ( -4.213 -4.213 -0.007) 5.958 5.487 ( 7.755 7.755 2.704) 11.295 5.796 ( 6.883 6.883 -2.209) 9.981 6.511 ( 10.596 10.596 5.000) 15.797 7.144 ( -12.014 -12.014 -1.385) 17.047 7.176 ( -4.494 -4.494 -0.941) 6.425 7.708 ( 4.008 4.008 1.585) 5.886 9.355 ( -15.883 -15.883 -0.190) 22.462 9.719 ( -5.971 -5.971 5.747) 10.214 10.245 ( 6.057 6.057 -4.124) 9.507 11.262 ( -9.626 -9.626 2.641) 13.867 ======================= Grid point 198 (43/112) ======================= q-point: ( 0.23 0.15 0.14) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 5.83e-04 5.83e-04 2.98e-04 2.98e-04 Number of triplets: 592 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.292 ( 26.577 18.300 -9.613) 33.670 2.388 ( 25.118 12.491 8.825) 29.408 3.863 ( 10.011 5.774 -1.656) 11.674 4.025 ( 3.190 4.218 -0.142) 5.291 4.136 ( 12.129 1.956 -3.645) 12.815 4.509 ( -2.196 1.060 -5.493) 6.010 5.171 ( -3.507 18.184 5.491) 19.316 5.324 ( -7.419 1.690 -2.474) 8.001 5.645 ( 4.421 2.504 3.209) 6.010 6.074 ( 17.052 1.676 -6.833) 18.446 6.677 ( 6.327 10.181 3.313) 12.436 6.877 ( -11.052 -7.952 6.287) 14.997 7.220 ( 7.769 -14.427 0.009) 16.386 7.825 ( 7.728 1.088 1.081) 7.878 9.015 ( -17.940 -20.492 -0.143) 27.236 9.525 ( -12.713 -8.550 7.938) 17.255 10.323 ( 1.925 8.879 -1.851) 9.272 11.077 ( -9.095 -1.949 -4.103) 10.166 ======================= Grid point 199 (44/112) ======================= q-point: ( 0.31 0.15 0.14) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 5.83e-04 5.83e-04 2.98e-04 2.98e-04 Number of triplets: 592 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.800 ( 23.496 9.762 -4.321) 25.808 2.932 ( 28.686 10.653 0.398) 30.602 3.833 ( -3.665 -5.773 -6.540) 9.462 4.077 ( 0.826 2.801 -3.958) 4.919 4.440 ( 3.530 1.914 -7.405) 8.424 4.609 ( 17.271 5.271 6.700) 19.260 5.060 ( -6.741 11.824 5.618) 14.724 5.162 ( -8.308 12.482 -1.858) 15.109 5.673 ( -1.299 2.712 0.209) 3.014 6.151 ( -9.695 0.492 -7.234) 12.106 6.769 ( 3.778 4.727 0.550) 6.076 6.963 ( 19.250 -9.931 14.494) 26.063 7.435 ( 12.451 -13.800 0.987) 18.613 8.011 ( 10.467 -1.219 -0.233) 10.540 8.646 ( -18.567 -24.775 -0.029) 30.960 9.237 ( -15.480 -8.173 5.768) 18.431 10.333 ( -0.585 12.502 -1.072) 12.562 10.886 ( -10.109 2.825 -5.380) 11.795 ======================= Grid point 200 (45/112) ======================= q-point: ( 0.38 0.15 0.14) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 5.83e-04 5.83e-04 2.98e-04 2.98e-04 Number of triplets: 592 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 3.211 ( 16.978 2.033 -3.249) 17.405 3.486 ( 22.931 3.802 0.524) 23.250 3.798 ( 3.106 -0.516 -7.259) 7.912 4.106 ( 3.681 5.648 -5.285) 8.566 4.509 ( 4.868 1.292 -3.748) 6.278 4.745 ( -6.716 -0.550 -5.693) 8.822 4.944 ( -6.257 11.908 2.059) 13.609 5.017 ( -7.235 12.231 3.680) 14.680 5.623 ( -0.888 6.123 -1.115) 6.286 5.938 ( -8.277 0.666 5.961) 10.222 6.908 ( 10.130 -3.620 1.227) 10.827 7.337 ( 13.897 -9.332 9.735) 19.365 7.690 ( 12.664 -14.267 2.095) 19.192 8.224 ( 9.673 -3.626 -1.474) 10.435 8.297 ( -14.530 -27.609 0.500) 31.203 8.925 ( -15.228 -6.414 2.605) 16.727 10.320 ( -0.165 15.304 -1.255) 15.357 10.675 ( -10.706 7.227 -4.396) 13.644 ======================= Grid point 201 (46/112) ======================= q-point: ( 0.46 0.15 0.14) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 5.83e-04 5.83e-04 2.98e-04 2.98e-04 Number of triplets: 592 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 3.469 ( 9.141 -4.155 -2.574) 10.366 3.602 ( -4.193 -6.905 1.278) 8.179 4.173 ( 26.113 6.466 -10.776) 28.979 4.265 ( 12.426 9.942 -4.347) 16.497 4.518 ( -13.481 2.947 -6.849) 15.406 4.630 ( 5.627 4.178 -1.106) 7.095 4.705 ( -21.441 9.176 -4.598) 23.772 4.790 ( -8.147 8.989 1.303) 12.202 5.697 ( 6.160 5.749 6.318) 10.532 5.813 ( -5.390 3.003 8.490) 10.495 7.162 ( 14.359 -9.875 2.881) 17.664 7.408 ( -7.143 -10.082 5.648) 13.585 7.921 ( 9.711 -18.571 2.977) 21.167 8.072 ( -6.900 -26.144 2.102) 27.121 8.429 ( 9.746 -4.249 -1.446) 10.730 8.645 ( -12.375 -4.710 -0.134) 13.242 10.350 ( 3.736 15.381 -1.938) 15.947 10.476 ( -8.587 11.986 -3.027) 15.052 ======================= Grid point 211 (47/112) ======================= q-point: ( 0.23 0.23 0.14) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 5.83e-04 5.83e-04 2.98e-04 2.98e-04 Number of triplets: 322 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.676 ( 16.770 16.770 9.274) 25.464 2.713 ( 22.175 22.175 -9.618) 32.803 3.811 ( -4.630 -4.630 -7.520) 9.971 4.099 ( 1.424 1.424 -5.939) 6.271 4.370 ( 12.979 12.979 2.359) 18.506 4.522 ( 3.571 3.571 1.653) 5.314 5.266 ( -3.912 -3.912 1.116) 5.644 5.460 ( 6.184 6.184 -1.085) 8.813 5.740 ( 3.289 3.289 0.367) 4.666 6.199 ( 12.605 12.605 -0.176) 17.826 6.612 ( -10.626 -10.626 7.548) 16.817 6.957 ( -6.395 -6.395 -0.412) 9.054 6.991 ( 9.461 9.461 0.793) 13.404 7.874 ( 4.129 4.129 1.470) 6.021 8.585 ( -22.189 -22.189 -0.205) 31.380 9.311 ( -12.376 -12.376 6.818) 18.783 10.467 ( 5.458 5.458 -1.236) 7.818 11.021 ( -3.736 -3.736 -5.273) 7.465 ======================= Grid point 212 (48/112) ======================= q-point: ( 0.31 0.23 0.14) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 5.83e-04 5.83e-04 2.98e-04 2.98e-04 Number of triplets: 592 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 3.007 ( 15.707 10.679 5.238) 19.702 3.172 ( 22.099 12.327 -4.088) 25.633 3.751 ( -0.273 -1.494 -5.879) 6.072 4.140 ( 2.967 3.712 -3.971) 6.193 4.437 ( 0.760 -1.707 -6.345) 6.614 4.729 ( 8.385 5.532 1.667) 10.183 5.175 ( -3.900 4.013 6.890) 8.876 5.491 ( -2.478 13.663 -3.369) 14.289 5.738 ( -1.539 2.906 1.868) 3.782 6.200 ( -13.204 5.339 -0.465) 14.250 6.739 ( 21.341 -10.990 8.559) 25.485 6.808 ( -4.414 -3.158 -0.054) 5.428 7.250 ( 12.166 -2.387 0.916) 12.432 7.993 ( 7.550 -0.018 0.697) 7.582 8.137 ( -22.159 -25.657 -0.129) 33.901 9.047 ( -13.567 -10.422 4.189) 17.613 10.546 ( 2.694 8.800 -1.095) 9.268 10.927 ( -5.548 1.086 -4.628) 7.306 ======================= Grid point 213 (49/112) ======================= q-point: ( 0.38 0.23 0.14) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 5.83e-04 5.83e-04 2.98e-04 2.98e-04 Number of triplets: 592 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 3.268 ( 9.853 3.567 1.812) 10.634 3.479 ( 5.808 -2.832 5.364) 8.398 3.896 ( 16.468 8.697 -9.454) 20.886 4.235 ( 7.227 6.798 -5.602) 11.394 4.507 ( 6.628 -1.261 -0.747) 6.788 4.734 ( -6.135 -0.081 -7.861) 9.972 5.093 ( -6.816 6.507 5.179) 10.753 5.362 ( -11.580 16.592 3.348) 20.509 5.726 ( 1.697 3.365 -0.317) 3.782 5.972 ( -7.320 2.944 2.592) 8.305 6.784 ( 2.612 -9.359 0.231) 9.720 7.145 ( 15.505 -8.821 6.511) 18.990 7.463 ( 8.824 -7.409 2.520) 11.794 7.718 ( -18.086 -28.809 0.157) 34.016 8.164 ( 8.870 -2.833 -0.331) 9.317 8.780 ( -12.870 -7.834 1.770) 15.170 10.586 ( 1.583 11.234 -1.349) 11.424 10.808 ( -6.061 5.749 -3.548) 9.076 ======================= Grid point 214 (50/112) ======================= q-point: ( 0.46 0.23 0.14) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 5.83e-04 5.83e-04 2.98e-04 2.98e-04 Number of triplets: 592 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 3.411 ( 5.094 -1.583 1.978) 5.689 3.489 ( -2.557 -4.229 4.924) 6.976 4.256 ( 15.449 3.019 -9.102) 18.183 4.437 ( 6.870 2.712 -4.392) 8.593 4.569 ( -0.092 6.883 -7.499) 10.180 4.716 ( 9.582 4.211 -0.275) 10.470 4.876 ( -12.847 8.283 -0.161) 15.287 5.044 ( -17.452 13.178 3.391) 22.130 5.803 ( 4.527 4.278 2.375) 6.666 5.880 ( -3.355 3.538 3.851) 6.214 6.919 ( 10.738 -14.631 0.901) 18.171 7.176 ( -12.226 -13.895 2.104) 18.627 7.568 ( 2.957 -21.822 3.580) 22.311 7.587 ( 2.643 -13.712 3.842) 14.484 8.342 ( 9.123 -4.301 -0.643) 10.106 8.541 ( -10.925 -5.571 0.098) 12.264 10.624 ( 2.571 11.779 -1.873) 12.201 10.697 ( -4.727 9.745 -2.601) 11.139 ======================= Grid point 225 (51/112) ======================= q-point: ( 0.31 0.31 0.14) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 5.83e-04 5.83e-04 2.98e-04 2.98e-04 Number of triplets: 322 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 3.212 ( 9.164 9.164 8.173) 15.322 3.363 ( 5.633 5.633 0.764) 8.003 3.825 ( 9.765 9.765 -8.393) 16.161 4.241 ( 6.635 6.635 -1.778) 9.550 4.400 ( -0.839 -0.839 -5.134) 5.269 4.789 ( 0.102 0.102 -6.265) 6.267 5.247 ( 2.259 2.259 12.240) 12.650 5.653 ( 3.786 3.786 -5.137) 7.420 5.751 ( -1.598 -1.598 0.026) 2.260 6.222 ( -8.312 -8.312 8.224) 14.347 6.659 ( -5.371 -5.371 -0.252) 7.599 6.718 ( 9.191 9.191 0.815) 13.024 7.304 ( 5.029 5.029 1.217) 7.215 7.628 ( -24.655 -24.655 -0.249) 34.868 8.029 ( 3.506 3.506 1.262) 5.117 8.832 ( -10.878 -10.878 2.432) 15.575 10.687 ( 5.415 5.415 -1.220) 7.754 10.928 ( -0.830 -0.830 -3.646) 3.830 ======================= Grid point 226 (52/112) ======================= q-point: ( 0.38 0.31 0.14) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 5.83e-04 5.83e-04 2.98e-04 2.98e-04 Number of triplets: 592 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 3.347 ( 4.091 3.965 6.089) 8.339 3.426 ( 1.695 -1.947 7.089) 7.545 4.084 ( 13.472 9.149 -8.382) 18.316 4.371 ( 5.435 6.086 -3.287) 8.796 4.487 ( 10.997 1.022 0.442) 11.053 4.749 ( -2.866 1.675 -9.143) 9.727 5.213 ( -6.068 4.955 8.184) 11.330 5.596 ( -12.642 5.519 3.811) 14.311 5.752 ( 4.349 0.174 -3.497) 5.583 6.030 ( -6.836 1.510 1.309) 7.122 6.551 ( -2.667 -12.584 0.194) 12.864 7.029 ( 15.936 -3.273 2.335) 16.436 7.165 ( -20.998 -24.037 -0.254) 31.918 7.392 ( 3.052 -0.943 2.742) 4.210 8.129 ( 6.115 -0.423 0.862) 6.190 8.620 ( -10.186 -8.058 1.191) 13.043 10.770 ( 3.083 7.289 -1.489) 8.053 10.900 ( -1.861 3.448 -2.853) 4.847 ======================= Grid point 227 (53/112) ======================= q-point: ( 0.46 0.31 0.14) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 5.83e-04 5.83e-04 2.98e-04 2.98e-04 Number of triplets: 592 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 3.402 ( 2.094 0.486 6.008) 6.381 3.435 ( -0.874 -1.209 7.826) 7.967 4.300 ( 8.525 1.461 -5.985) 10.518 4.430 ( -2.770 -1.185 -2.052) 3.645 4.754 ( 11.207 9.566 -5.662) 15.785 4.797 ( 11.336 4.323 -1.728) 12.255 5.047 ( -7.508 8.414 2.451) 11.540 5.247 ( -19.624 6.609 3.447) 20.992 5.855 ( 5.035 0.939 -1.277) 5.279 5.941 ( -3.658 1.997 -0.366) 4.184 6.583 ( 6.225 -18.093 0.184) 19.135 6.799 ( -14.938 -22.854 -0.104) 27.303 7.292 ( 9.572 -5.602 3.363) 11.590 7.407 ( -2.088 -4.775 3.565) 6.315 8.265 ( 7.456 -3.209 0.458) 8.131 8.428 ( -8.863 -5.498 0.545) 10.444 10.820 ( 2.085 7.824 -1.859) 8.307 10.860 ( -2.005 6.539 -2.293) 7.213 ======================= Grid point 239 (54/112) ======================= q-point: ( 0.38 0.38 0.14) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 5.83e-04 5.83e-04 2.98e-04 2.98e-04 Number of triplets: 322 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 3.405 ( 0.327 0.327 7.933) 7.946 3.415 ( 2.025 2.025 8.905) 9.354 4.230 ( 5.183 5.183 -5.390) 9.098 4.431 ( 1.018 1.018 0.967) 1.734 4.624 ( 11.283 11.283 -1.147) 15.998 4.813 ( 5.197 5.197 -8.961) 11.589 5.260 ( -0.910 -0.910 7.688) 7.795 5.563 ( -8.159 -8.159 4.439) 12.363 5.774 ( 2.298 2.298 -6.124) 6.933 6.015 ( -2.364 -2.364 -1.521) 3.673 6.328 ( -8.709 -8.709 0.268) 12.320 6.667 ( -20.274 -20.274 -0.310) 28.674 7.125 ( 6.926 6.926 0.861) 9.832 7.388 ( -0.209 -0.209 3.136) 3.150 8.149 ( 2.398 2.398 1.379) 3.660 8.463 ( -7.412 -7.412 1.012) 10.530 10.883 ( 4.106 4.106 -1.683) 6.045 10.948 ( 1.445 1.445 -2.394) 3.147 ======================= Grid point 240 (55/112) ======================= q-point: ( 0.46 0.38 0.14) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 5.83e-04 5.83e-04 2.98e-04 2.98e-04 Number of triplets: 592 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 3.419 ( 1.061 1.048 8.907) 9.031 3.435 ( -0.154 0.909 9.352) 9.397 4.321 ( 4.588 0.821 -1.770) 4.986 4.408 ( -3.395 -1.143 0.536) 3.623 4.887 ( 13.159 5.995 -1.681) 14.558 4.949 ( 6.755 8.629 -5.381) 12.209 5.192 ( -3.814 5.440 2.952) 7.270 5.317 ( -14.290 0.953 2.810) 14.595 5.850 ( 4.960 -0.984 -4.475) 6.753 5.949 ( -4.350 -1.139 -3.173) 5.503 6.238 ( 0.369 -15.355 0.042) 15.360 6.352 ( -10.906 -20.044 -0.370) 22.822 7.270 ( 6.424 1.851 1.887) 6.947 7.362 ( -2.734 -0.567 2.909) 4.032 8.220 ( 4.512 -1.268 1.311) 4.867 8.327 ( -6.155 -4.486 1.104) 7.696 10.941 ( 1.832 4.370 -1.892) 5.103 10.960 ( -0.167 3.548 -2.106) 4.129 ======================= Grid point 253 (56/112) ======================= q-point: ( 0.46 0.46 0.14) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 5.83e-04 5.83e-04 2.98e-04 2.98e-04 Number of triplets: 322 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 3.441 ( 0.985 0.985 10.058) 10.154 3.450 ( 0.240 0.240 10.114) 10.119 4.343 ( 1.520 1.520 1.371) 2.550 4.379 ( -1.810 -1.810 2.097) 3.309 5.026 ( 7.013 7.013 -2.516) 10.232 5.081 ( 3.200 3.200 -3.616) 5.793 5.251 ( 1.121 1.121 1.594) 2.248 5.295 ( -2.860 -2.860 2.208) 4.608 5.849 ( 1.782 1.782 -5.552) 6.098 5.911 ( -2.601 -2.601 -5.046) 6.244 6.009 ( -5.982 -5.982 0.061) 8.460 6.050 ( -9.175 -9.175 -0.715) 12.995 7.321 ( 2.481 2.481 1.701) 3.899 7.354 ( -0.783 -0.783 2.218) 2.479 8.216 ( 0.860 0.860 1.668) 2.064 8.253 ( -2.831 -2.831 1.548) 4.292 10.999 ( 1.541 1.541 -1.946) 2.922 11.005 ( 0.952 0.952 -2.007) 2.416 ======================= Grid point 338 (57/112) ======================= q-point: ( 0.00 0.00 0.29) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 5.83e-04 5.83e-04 2.98e-04 2.98e-04 Number of triplets: 112 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.366 ( 0.000 0.000 29.807) 29.807 1.366 ( -0.000 -0.000 29.807) 29.807 1.926 ( -0.000 -0.000 40.669) 40.669 3.455 ( 0.000 0.000 -22.593) 22.593 3.455 ( -0.000 0.000 -22.593) 22.593 4.928 ( 0.000 0.000 9.308) 9.308 4.928 ( -0.000 0.000 9.308) 9.308 5.138 ( -0.000 0.000 -25.135) 25.135 5.566 ( 0.000 0.000 -0.942) 0.942 5.566 ( 0.000 0.000 -0.942) 0.942 6.792 ( 0.000 0.000 -4.028) 4.028 7.373 ( -0.000 -0.000 -0.322) 0.322 7.373 ( 0.000 0.000 -0.322) 0.322 7.500 ( 0.000 0.000 0.132) 0.132 8.345 ( 0.000 0.000 11.555) 11.555 9.998 ( 0.000 0.000 -0.106) 0.106 9.998 ( -0.000 0.000 -0.106) 0.106 12.980 ( -0.000 0.000 -0.683) 0.683 ======================= Grid point 339 (58/112) ======================= q-point: ( 0.08 0.00 0.29) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 5.83e-04 5.83e-04 2.98e-04 2.98e-04 Number of triplets: 322 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.279 ( -3.138 0.000 31.731) 31.886 1.526 ( 15.067 0.000 26.599) 30.570 2.306 ( 31.766 0.000 26.526) 41.385 3.496 ( 4.104 0.000 -22.023) 22.402 3.578 ( 9.860 0.000 -21.331) 23.500 4.879 ( -7.136 0.000 3.160) 7.804 4.917 ( -1.076 0.000 8.751) 8.817 5.166 ( 6.408 0.000 -12.688) 14.215 5.533 ( -3.283 0.000 -0.609) 3.339 5.580 ( 1.692 0.000 -2.960) 3.410 6.592 ( -10.378 0.000 12.037) 15.893 7.307 ( -4.958 0.000 -10.376) 11.500 7.407 ( 3.430 0.000 -0.317) 3.445 7.541 ( 3.237 0.000 0.099) 3.239 8.879 ( 38.880 0.000 0.228) 38.880 9.963 ( -3.519 0.000 -0.109) 3.521 9.970 ( -2.801 0.000 0.012) 2.801 12.606 ( -33.091 0.000 6.146) 33.657 ======================= Grid point 340 (59/112) ======================= q-point: ( 0.15 0.00 0.29) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 5.83e-04 5.83e-04 2.98e-04 2.98e-04 Number of triplets: 322 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.359 ( 11.741 0.000 15.462) 19.414 1.917 ( 22.768 0.000 20.884) 30.895 3.027 ( 37.135 0.000 9.940) 38.442 3.614 ( 7.468 0.000 -20.354) 21.681 3.748 ( 6.403 0.000 -13.270) 14.734 4.696 ( -9.226 0.000 5.240) 10.610 4.883 ( -2.425 0.000 7.143) 7.544 5.399 ( 15.327 0.000 -7.174) 16.923 5.435 ( -6.509 0.000 0.320) 6.517 5.628 ( 2.274 0.000 -6.688) 7.064 6.525 ( 3.107 0.000 14.565) 14.893 7.198 ( -4.939 0.000 -8.289) 9.649 7.511 ( 6.965 0.000 -0.289) 6.971 7.629 ( 5.565 0.000 0.218) 5.569 9.547 ( 24.457 0.000 -3.028) 24.644 9.858 ( -6.915 0.000 -0.116) 6.916 9.889 ( -4.820 0.000 -0.148) 4.823 11.849 ( -38.918 0.000 8.453) 39.825 ======================= Grid point 341 (60/112) ======================= q-point: ( 0.23 0.00 0.29) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 5.83e-04 5.83e-04 2.98e-04 2.98e-04 Number of triplets: 322 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.721 ( 23.236 0.000 -2.940) 23.422 2.402 ( 25.097 0.000 15.987) 29.757 3.585 ( 11.629 0.000 -21.695) 24.615 3.787 ( 9.652 0.000 -17.712) 20.171 3.960 ( 19.335 0.000 14.283) 24.038 4.546 ( -4.228 0.000 9.128) 10.060 4.817 ( -4.311 0.000 4.690) 6.370 5.275 ( -9.426 0.000 1.663) 9.571 5.602 ( -2.335 0.000 -6.876) 7.261 5.755 ( 15.955 0.000 -10.208) 18.941 6.632 ( 4.510 0.000 7.257) 8.544 7.198 ( 7.737 0.000 5.059) 9.244 7.685 ( 10.440 0.000 -0.230) 10.442 7.763 ( 7.807 0.000 0.143) 7.808 9.688 ( -10.052 0.000 -0.125) 10.053 9.703 ( -7.228 0.000 4.793) 8.673 9.901 ( 4.330 0.000 -0.620) 4.374 11.136 ( -31.031 0.000 -0.418) 31.034 ======================= Grid point 342 (61/112) ======================= q-point: ( 0.31 0.00 0.29) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 5.83e-04 5.83e-04 2.98e-04 2.98e-04 Number of triplets: 322 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.245 ( 28.174 0.000 -13.594) 31.282 2.905 ( 24.835 0.000 12.061) 27.609 3.668 ( 1.720 0.000 -17.577) 17.661 3.992 ( 10.616 0.000 -14.304) 17.812 4.150 ( -3.870 0.000 5.605) 6.811 4.669 ( 12.141 0.000 4.172) 12.838 4.704 ( -7.226 0.000 1.962) 7.487 5.064 ( -11.345 0.000 2.964) 11.726 5.509 ( -3.542 0.000 -2.335) 4.242 6.039 ( 9.832 0.000 -3.511) 10.440 6.718 ( 7.957 0.000 2.475) 8.333 7.491 ( 17.999 0.000 12.192) 21.739 7.926 ( 13.438 0.000 -0.164) 13.439 7.941 ( 9.987 0.000 -0.162) 9.988 9.458 ( -12.773 0.000 -0.131) 12.773 9.496 ( -13.018 0.000 7.885) 15.220 9.848 ( -8.309 0.000 3.345) 8.957 10.637 ( -19.053 0.000 -10.176) 21.600 ======================= Grid point 343 (62/112) ======================= q-point: ( 0.38 0.00 0.29) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 5.83e-04 5.83e-04 2.98e-04 2.98e-04 Number of triplets: 322 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.820 ( 28.573 0.000 -18.285) 33.923 3.388 ( 23.286 0.000 8.678) 24.851 3.710 ( 2.302 0.000 -11.461) 11.690 4.011 ( -7.268 0.000 1.378) 7.398 4.206 ( 10.532 0.000 -10.428) 14.821 4.515 ( -11.919 0.000 0.885) 11.951 4.661 ( -13.314 0.000 -15.764) 20.634 4.835 ( -11.163 0.000 2.532) 11.446 5.592 ( 10.829 0.000 11.534) 15.821 6.104 ( -2.209 0.000 5.803) 6.209 7.034 ( 22.164 0.000 2.568) 22.312 7.793 ( 9.954 0.000 10.249) 14.287 8.159 ( 11.549 0.000 -0.317) 11.553 8.217 ( 15.523 0.000 -0.125) 15.523 9.166 ( -19.815 0.000 9.250) 21.868 9.180 ( -14.888 0.000 -0.130) 14.889 9.704 ( -2.872 0.000 -1.174) 3.102 10.316 ( -14.606 0.000 -9.684) 17.525 ======================= Grid point 344 (63/112) ======================= q-point: ( 0.46 0.00 0.29) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 5.83e-04 5.83e-04 2.98e-04 2.98e-04 Number of triplets: 322 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 3.348 ( 22.646 0.000 -17.121) 28.390 3.671 ( -9.112 0.000 -9.763) 13.354 3.831 ( 20.835 0.000 5.497) 21.548 3.986 ( 7.972 0.000 -6.277) 10.147 4.213 ( -16.859 0.000 1.993) 16.976 4.292 ( -20.009 0.000 -15.243) 25.154 4.421 ( 9.871 0.000 -5.181) 11.149 4.623 ( -10.181 0.000 -1.068) 10.237 5.822 ( 10.694 0.000 11.864) 15.972 6.003 ( -7.275 0.000 9.870) 12.261 7.502 ( 22.046 0.000 5.712) 22.774 7.821 ( -7.957 0.000 8.017) 11.296 8.411 ( 14.357 0.000 0.284) 14.360 8.539 ( 16.444 0.000 -0.116) 16.444 8.754 ( -19.790 0.000 4.237) 20.238 8.868 ( -16.183 0.000 -0.123) 16.184 9.775 ( 9.321 0.000 -3.133) 9.833 10.025 ( -14.292 0.000 -5.863) 15.448 ======================= Grid point 352 (64/112) ======================= q-point: ( 0.08 0.08 0.29) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 5.83e-04 5.83e-04 2.98e-04 2.98e-04 Number of triplets: 322 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.284 ( 2.045 2.045 26.584) 26.741 1.653 ( 12.911 12.911 24.799) 30.796 2.593 ( 25.509 25.509 19.654) 41.081 3.540 ( 3.870 3.870 -21.525) 22.210 3.657 ( 6.650 6.650 -19.045) 21.240 4.771 ( -6.023 -6.023 4.820) 9.787 5.056 ( 5.932 5.932 10.279) 13.268 5.166 ( 3.506 3.506 -11.589) 12.605 5.520 ( -2.209 -2.209 -2.587) 4.056 5.578 ( 1.042 1.042 -2.735) 3.106 6.557 ( -2.136 -2.136 13.361) 13.699 7.296 ( -2.958 -2.958 -1.098) 4.325 7.302 ( -3.838 -3.838 -10.458) 11.782 7.591 ( 3.509 3.509 1.227) 5.112 9.220 ( 26.738 26.738 -3.164) 37.945 9.834 ( -8.153 -8.153 -0.156) 11.531 10.032 ( 1.572 1.572 0.124) 2.227 12.308 ( -26.861 -26.861 8.562) 38.941 ======================= Grid point 353 (65/112) ======================= q-point: ( 0.15 0.08 0.29) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 5.83e-04 5.83e-04 2.98e-04 2.98e-04 Number of triplets: 592 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.435 ( 13.739 7.967 10.900) 19.262 2.009 ( 21.527 9.175 20.403) 31.046 3.185 ( 29.823 13.995 3.263) 33.105 3.647 ( 6.806 2.846 -19.811) 21.140 3.787 ( 6.690 4.151 -7.359) 10.777 4.654 ( -5.530 -2.425 6.684) 9.008 5.041 ( -3.724 13.472 5.946) 15.190 5.397 ( 10.006 -0.885 -2.979) 10.478 5.445 ( -0.281 0.643 -4.086) 4.146 5.637 ( 4.198 1.799 -5.749) 7.342 6.563 ( 3.416 3.701 12.635) 13.602 7.164 ( -5.885 -3.010 -7.023) 9.645 7.353 ( 5.398 -11.498 -1.085) 12.748 7.680 ( 5.566 2.952 1.246) 6.423 9.641 ( -10.621 -12.535 0.006) 16.430 9.700 ( 16.911 11.446 -0.910) 20.440 10.035 ( -0.588 6.480 -0.641) 6.538 11.676 ( -33.186 -15.964 6.654) 37.423 ======================= Grid point 354 (66/112) ======================= q-point: ( 0.23 0.08 0.29) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 5.83e-04 5.83e-04 2.98e-04 2.98e-04 Number of triplets: 592 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.816 ( 23.318 9.464 -4.231) 25.519 2.476 ( 24.382 7.018 16.042) 30.019 3.576 ( 7.314 -0.728 -21.884) 23.085 3.802 ( 8.468 1.232 -16.010) 18.154 4.056 ( 19.550 8.892 12.854) 25.031 4.563 ( -2.012 1.653 9.656) 10.001 4.948 ( -5.442 12.453 4.380) 14.279 5.279 ( -8.726 0.244 0.527) 8.746 5.612 ( 0.253 1.196 -5.065) 5.210 5.800 ( 13.783 4.342 -10.186) 17.680 6.659 ( 3.804 2.984 6.680) 8.246 7.145 ( 6.913 -5.333 4.582) 9.861 7.508 ( 9.784 -13.180 -0.004) 16.415 7.816 ( 8.052 2.126 0.429) 8.339 9.397 ( -13.267 -17.715 0.032) 22.132 9.798 ( -6.634 1.680 8.243) 10.713 10.066 ( 2.386 11.590 -1.755) 11.962 11.069 ( -25.977 -5.875 -3.025) 26.804 ======================= Grid point 355 (67/112) ======================= q-point: ( 0.31 0.08 0.29) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 5.83e-04 5.83e-04 2.98e-04 2.98e-04 Number of triplets: 592 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.330 ( 27.263 8.482 -13.121) 31.423 2.966 ( 24.175 5.654 11.965) 27.560 3.648 ( 2.661 -1.774 -16.222) 16.534 3.968 ( 6.684 -1.382 -9.126) 11.396 4.232 ( -1.211 6.295 0.352) 6.420 4.680 ( 7.188 1.450 2.829) 7.860 4.834 ( -4.620 12.281 3.535) 13.589 5.089 ( -9.997 2.521 2.446) 10.596 5.549 ( -2.950 4.000 -1.582) 5.216 6.037 ( 7.737 -0.222 -3.837) 8.639 6.734 ( 7.134 1.740 2.185) 7.662 7.430 ( 17.978 -6.198 11.800) 22.380 7.735 ( 12.712 -12.823 0.754) 18.072 8.002 ( 10.416 1.061 -0.910) 10.509 9.118 ( -14.304 -21.894 0.171) 26.153 9.542 ( -17.605 -2.767 10.461) 20.664 10.043 ( -4.208 14.143 0.620) 14.769 10.658 ( -15.692 2.272 -10.463) 18.997 ======================= Grid point 356 (68/112) ======================= q-point: ( 0.38 0.08 0.29) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 5.83e-04 5.83e-04 2.98e-04 2.98e-04 Number of triplets: 592 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.877 ( 26.520 5.611 -16.479) 31.723 3.432 ( 22.095 4.100 6.073) 23.279 3.718 ( 4.086 0.413 -7.487) 8.539 3.978 ( -4.235 -1.487 0.118) 4.490 4.282 ( 7.327 6.119 -8.877) 13.036 4.581 ( -11.573 2.826 -6.700) 13.668 4.727 ( -11.824 9.780 -5.771) 16.394 4.866 ( -12.070 3.101 0.943) 12.497 5.626 ( 9.803 3.183 10.355) 14.611 6.086 ( -1.980 -1.811 5.104) 5.766 7.009 ( 19.300 -2.380 2.266) 19.578 7.734 ( 9.827 -5.997 10.203) 15.383 8.011 ( 14.703 -11.879 1.758) 18.983 8.224 ( 11.348 -0.941 -2.106) 11.580 8.841 ( -12.832 -24.496 0.403) 27.657 9.141 ( -21.259 -4.281 7.650) 22.996 9.957 ( -2.817 17.571 -0.980) 17.823 10.387 ( -12.514 6.609 -8.889) 16.713 ======================= Grid point 357 (69/112) ======================= q-point: ( 0.46 0.08 0.29) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 5.83e-04 5.83e-04 2.98e-04 2.98e-04 Number of triplets: 592 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 3.350 ( 19.681 0.603 -12.960) 23.573 3.641 ( -8.498 -1.836 -7.285) 11.343 3.899 ( 19.937 3.643 0.786) 20.282 4.025 ( 11.126 6.237 -2.988) 13.100 4.286 ( -15.701 1.333 -10.927) 19.176 4.358 ( -19.396 10.504 -4.130) 22.441 4.477 ( 7.261 5.653 -3.772) 9.945 4.657 ( -9.420 3.583 -1.180) 10.147 5.834 ( 9.678 1.144 10.772) 14.526 5.997 ( -6.449 -0.645 8.982) 11.076 7.429 ( 20.551 -7.127 4.954) 22.309 7.747 ( -9.017 -7.354 7.528) 13.858 8.317 ( 15.576 -11.777 3.127) 19.776 8.442 ( 9.798 -5.627 -2.320) 11.535 8.617 ( -9.735 -19.484 1.462) 21.830 8.736 ( -17.804 -3.009 2.041) 18.172 9.975 ( 5.085 15.819 -2.758) 16.844 10.146 ( -11.109 10.748 -5.310) 16.344 ======================= Grid point 366 (70/112) ======================= q-point: ( 0.15 0.15 0.29) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 5.83e-04 5.83e-04 2.98e-04 2.98e-04 Number of triplets: 322 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.686 ( 16.982 16.982 1.430) 24.058 2.276 ( 17.025 17.025 18.763) 30.524 3.460 ( 9.793 9.793 -16.708) 21.701 3.723 ( 4.829 4.829 -17.740) 19.010 3.950 ( 13.549 13.549 10.603) 21.900 4.616 ( -1.573 -1.573 8.460) 8.748 5.303 ( 4.660 4.660 7.112) 9.696 5.359 ( -2.023 -2.023 -4.998) 5.759 5.474 ( 7.037 7.037 -5.653) 11.446 5.738 ( 8.295 8.295 -2.930) 12.091 6.659 ( 5.424 5.424 8.129) 11.177 7.093 ( -6.021 -6.021 -3.501) 9.206 7.151 ( -4.328 -4.328 -1.232) 6.243 7.747 ( 4.117 4.117 1.914) 6.129 9.350 ( -15.914 -15.914 -0.240) 22.507 9.869 ( 1.654 1.654 7.706) 8.053 10.164 ( 7.159 7.159 -3.065) 10.578 11.293 ( -19.963 -19.963 0.087) 28.233 ======================= Grid point 367 (71/112) ======================= q-point: ( 0.23 0.15 0.29) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 5.83e-04 5.83e-04 2.98e-04 2.98e-04 Number of triplets: 592 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.093 ( 22.978 17.821 -6.710) 29.843 2.667 ( 21.431 11.837 16.018) 29.257 3.558 ( 2.089 -1.019 -19.975) 20.110 3.839 ( 6.627 2.676 -13.922) 15.650 4.261 ( 12.169 9.688 7.611) 17.316 4.612 ( 3.116 3.515 12.050) 12.934 5.238 ( -5.087 10.719 -0.718) 11.887 5.286 ( -5.616 3.308 1.601) 6.711 5.663 ( 5.678 4.091 -2.064) 7.297 5.932 ( 8.861 9.666 -6.211) 14.509 6.760 ( 3.062 6.724 4.446) 8.623 6.990 ( 2.106 -9.293 3.377) 10.109 7.223 ( 8.952 -14.177 0.313) 16.769 7.853 ( 6.460 2.006 1.354) 6.898 9.010 ( -17.856 -20.648 -0.218) 27.299 9.746 ( -12.848 -7.614 11.897) 19.094 10.286 ( 3.875 9.796 -1.207) 10.604 10.947 ( -13.875 -5.329 -7.898) 16.831 ======================= Grid point 368 (72/112) ======================= q-point: ( 0.31 0.15 0.29) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 5.83e-04 5.83e-04 2.98e-04 2.98e-04 Number of triplets: 592 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.576 ( 24.464 15.738 -11.448) 31.261 3.109 ( 22.183 8.208 11.780) 26.424 3.606 ( 3.610 -2.061 -12.648) 13.313 3.965 ( 4.790 1.475 -6.988) 8.600 4.341 ( -0.041 3.781 -1.288) 3.994 4.711 ( 0.881 0.994 0.561) 1.442 5.139 ( -7.598 12.064 2.261) 14.435 5.187 ( -1.352 11.442 4.331) 12.309 5.671 ( -2.722 7.986 0.819) 8.477 6.035 ( 1.995 0.704 -4.723) 5.175 6.787 ( 3.152 3.159 1.138) 4.605 7.238 ( 17.981 -12.958 10.260) 24.423 7.460 ( 13.757 -13.310 1.260) 19.184 8.005 ( 8.661 -0.146 -0.243) 8.665 8.644 ( -18.388 -24.978 -0.126) 31.016 9.409 ( -19.421 -10.054 9.813) 23.970 10.315 ( -0.540 12.325 -0.204) 12.339 10.724 ( -9.290 3.893 -9.542) 13.874 ======================= Grid point 369 (73/112) ======================= q-point: ( 0.38 0.15 0.29) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 5.83e-04 5.83e-04 2.98e-04 2.98e-04 Number of triplets: 592 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 3.037 ( 20.685 10.121 -11.103) 25.565 3.538 ( 19.954 6.311 0.385) 20.931 3.701 ( 4.428 -2.144 1.382) 5.110 4.006 ( 1.952 4.393 -2.425) 5.384 4.402 ( 6.399 5.120 -6.428) 10.416 4.595 ( -10.147 -0.289 -8.624) 13.320 4.953 ( -11.405 6.341 -0.755) 13.071 5.056 ( -13.234 19.884 0.826) 23.900 5.707 ( 6.995 4.542 7.583) 11.272 6.037 ( -1.565 -2.827 2.968) 4.387 6.938 ( 11.690 -4.991 1.403) 12.788 7.554 ( 10.279 -11.638 9.232) 18.065 7.745 ( 14.210 -13.324 2.744) 19.671 8.188 ( 8.575 -2.633 -1.768) 9.142 8.306 ( -13.292 -27.781 0.250) 30.798 9.013 ( -19.434 -8.154 5.431) 21.764 10.292 ( -1.020 15.180 -1.035) 15.249 10.549 ( -8.461 8.695 -7.059) 14.036 ======================= Grid point 370 (74/112) ======================= q-point: ( 0.46 0.15 0.29) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 5.83e-04 5.83e-04 2.98e-04 2.98e-04 Number of triplets: 592 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 3.384 ( 14.129 2.868 -5.059) 15.279 3.616 ( -8.704 -0.591 -0.620) 8.746 3.962 ( 18.918 3.714 -7.062) 20.532 4.204 ( 16.729 8.959 -0.948) 19.001 4.312 ( -14.590 2.332 -10.634) 18.204 4.582 ( -1.334 10.734 -6.376) 12.556 4.632 ( -9.981 7.319 1.281) 12.443 4.807 ( -10.709 12.932 -0.294) 16.793 5.863 ( 7.149 1.463 7.853) 10.720 5.978 ( -4.324 -1.223 6.363) 7.790 7.229 ( 16.427 -12.445 2.980) 20.823 7.535 ( -11.541 -13.477 5.380) 18.541 8.001 ( 10.245 -17.335 4.069) 20.543 8.128 ( -3.827 -24.061 2.757) 24.519 8.393 ( 10.513 -3.725 -1.723) 11.286 8.654 ( -15.826 -4.993 1.238) 16.642 10.300 ( 2.385 15.545 -2.441) 15.915 10.393 ( -6.633 12.726 -4.379) 15.005 ======================= Grid point 380 (75/112) ======================= q-point: ( 0.23 0.23 0.29) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 5.83e-04 5.83e-04 2.98e-04 2.98e-04 Number of triplets: 322 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.502 ( 22.191 22.191 -8.778) 32.587 2.942 ( 15.433 15.433 15.209) 26.602 3.545 ( 0.165 0.165 -15.421) 15.423 3.917 ( 5.131 5.131 -11.078) 13.243 4.376 ( 1.551 1.551 2.267) 3.154 4.700 ( 3.867 3.867 7.956) 9.654 5.284 ( 2.753 2.753 3.398) 5.168 5.424 ( 2.294 2.294 -2.063) 3.844 5.749 ( 3.592 3.592 -1.315) 5.247 6.202 ( 13.335 13.335 0.508) 18.865 6.736 ( -6.206 -6.206 3.692) 9.521 6.946 ( -5.981 -5.981 -0.638) 8.483 7.033 ( 7.104 7.104 2.804) 10.430 7.910 ( 3.937 3.937 1.754) 5.838 8.580 ( -22.181 -22.181 -0.264) 31.370 9.504 ( -15.499 -15.499 10.556) 24.329 10.444 ( 5.869 5.869 -0.470) 8.314 10.864 ( -3.346 -3.346 -9.138) 10.291 ======================= Grid point 381 (76/112) ======================= q-point: ( 0.31 0.23 0.29) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 5.83e-04 5.83e-04 2.98e-04 2.98e-04 Number of triplets: 592 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.940 ( 20.177 19.987 -8.597) 29.673 3.280 ( 18.346 8.487 11.695) 23.353 3.580 ( 3.629 0.019 -9.146) 9.840 4.033 ( 5.695 5.463 -5.989) 9.907 4.375 ( 0.454 -0.282 0.548) 0.765 4.705 ( -3.540 -1.499 -3.343) 5.095 5.306 ( -5.435 8.961 2.389) 10.750 5.460 ( 5.528 9.513 3.394) 11.514 5.790 ( -0.287 1.117 2.035) 2.339 6.169 ( -12.340 14.975 -2.261) 19.535 6.800 ( -3.480 -4.118 0.110) 5.393 6.924 ( 19.329 -17.425 6.824) 26.904 7.283 ( 13.479 -2.151 2.055) 13.803 8.012 ( 6.069 0.971 0.995) 6.226 8.133 ( -21.930 -25.611 -0.225) 33.718 9.168 ( -17.293 -13.290 6.612) 22.790 10.525 ( 2.443 8.605 -0.555) 8.963 10.795 ( -3.849 2.768 -7.389) 8.779 ======================= Grid point 382 (77/112) ======================= q-point: ( 0.38 0.23 0.29) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 5.83e-04 5.83e-04 2.98e-04 2.98e-04 Number of triplets: 592 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 3.262 ( 12.058 11.703 -2.731) 17.024 3.652 ( 7.367 -1.700 9.613) 12.230 3.691 ( 16.050 8.643 -7.892) 19.864 4.128 ( 5.763 7.240 -3.071) 9.750 4.475 ( 9.059 2.133 -3.206) 9.843 4.583 ( -7.308 -0.716 -5.669) 9.277 5.107 ( -13.124 9.053 -2.661) 16.164 5.456 ( -12.275 17.912 4.352) 22.147 5.774 ( 3.465 0.596 4.434) 5.659 5.997 ( -3.527 -0.050 -0.411) 3.551 6.791 ( 3.400 -9.951 0.488) 10.527 7.295 ( 13.081 -13.230 6.515) 19.713 7.531 ( 10.618 -7.048 3.521) 13.221 7.723 ( -16.444 -29.020 0.258) 33.356 8.157 ( 7.853 -1.185 -0.244) 7.945 8.834 ( -15.724 -9.266 3.078) 18.509 10.555 ( 0.903 11.023 -1.263) 11.131 10.710 ( -4.457 7.028 -5.280) 9.855 ======================= Grid point 383 (78/112) ======================= q-point: ( 0.46 0.23 0.29) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 5.83e-04 5.83e-04 2.98e-04 2.98e-04 Number of triplets: 592 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 3.463 ( 8.778 4.795 2.696) 10.360 3.618 ( -6.160 0.802 6.473) 8.971 4.057 ( 15.901 5.607 -8.580) 18.918 4.299 ( -1.701 2.070 -8.175) 8.603 4.437 ( 7.614 8.800 -3.593) 12.179 4.727 ( 4.209 3.647 1.241) 5.706 4.818 ( -6.816 11.958 -4.694) 14.543 5.106 ( -18.599 14.373 2.023) 23.592 5.879 ( 4.894 -0.336 4.035) 6.352 5.950 ( -2.406 -1.368 2.420) 3.677 6.940 ( 11.279 -16.264 0.999) 19.817 7.218 ( -15.052 -18.268 1.645) 23.727 7.664 ( 5.159 -20.106 4.859) 21.318 7.686 ( 3.600 -13.444 4.886) 14.751 8.328 ( 9.467 -2.948 -0.578) 9.932 8.548 ( -12.677 -5.409 0.630) 13.797 10.576 ( 1.615 11.838 -2.300) 12.167 10.627 ( -3.487 10.322 -3.596) 11.473 ======================= Grid point 394 (79/112) ======================= q-point: ( 0.31 0.31 0.29) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 5.83e-04 5.83e-04 2.98e-04 2.98e-04 Number of triplets: 322 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 3.329 ( 15.636 15.636 -4.172) 22.502 3.439 ( 8.669 8.669 12.310) 17.374 3.642 ( 7.333 7.333 -7.893) 13.033 4.183 ( 8.754 8.754 -3.785) 12.945 4.349 ( -0.764 -0.764 1.467) 1.822 4.659 ( -2.963 -2.963 -5.947) 7.275 5.487 ( 2.161 2.161 9.965) 10.423 5.516 ( 2.309 2.309 -7.073) 7.790 5.787 ( 0.458 0.458 2.015) 2.117 6.357 ( -11.880 -11.880 4.057) 17.284 6.660 ( -5.222 -5.222 0.299) 7.392 6.732 ( 9.380 9.380 0.423) 13.273 7.351 ( 6.406 6.406 2.984) 9.538 7.622 ( -24.695 -24.695 -0.260) 34.925 8.060 ( 3.454 3.454 1.460) 5.098 8.900 ( -13.099 -13.099 3.653) 18.882 10.660 ( 5.037 5.037 -1.013) 7.194 10.828 ( 0.592 0.592 -5.394) 5.459 ======================= Grid point 395 (80/112) ======================= q-point: ( 0.38 0.31 0.29) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 5.83e-04 5.83e-04 2.98e-04 2.98e-04 Number of triplets: 592 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 3.478 ( 4.227 9.271 5.430) 11.546 3.628 ( 5.407 -0.243 10.711) 12.001 3.905 ( 16.494 12.120 -7.892) 21.937 4.287 ( 3.784 8.302 -3.073) 9.627 4.490 ( 14.088 0.437 -0.078) 14.095 4.587 ( -3.922 1.376 -6.112) 7.391 5.300 ( -12.931 9.621 -0.643) 16.130 5.689 ( 6.364 -1.360 1.806) 6.753 5.720 ( -10.190 1.031 3.873) 10.949 6.024 ( -11.267 0.024 -1.977) 11.439 6.556 ( -2.538 -12.518 0.243) 12.775 7.086 ( 17.483 -8.008 2.675) 19.414 7.159 ( -20.647 -23.620 -0.222) 31.373 7.469 ( 4.388 -0.485 4.114) 6.035 8.151 ( 5.488 0.644 1.086) 5.631 8.653 ( -11.482 -8.692 1.759) 14.508 10.734 ( 2.559 6.987 -1.632) 7.618 10.823 ( -0.880 4.332 -3.973) 5.943 ======================= Grid point 396 (81/112) ======================= q-point: ( 0.46 0.31 0.29) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 5.83e-04 5.83e-04 2.98e-04 2.98e-04 Number of triplets: 592 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 3.566 ( 4.576 5.236 8.757) 11.182 3.646 ( -2.634 1.871 11.135) 11.594 4.177 ( 10.648 6.094 -5.581) 13.478 4.343 ( -4.206 2.541 -5.660) 7.496 4.622 ( 11.832 9.583 -5.319) 16.128 4.783 ( 9.100 2.382 0.016) 9.407 5.052 ( -5.863 11.060 -2.079) 12.690 5.323 ( -21.827 6.626 3.146) 23.027 5.837 ( 5.633 -3.733 -0.262) 6.763 5.922 ( -3.160 -1.871 -1.332) 3.906 6.588 ( 5.995 -18.414 0.207) 19.367 6.797 ( -14.633 -23.239 -0.070) 27.463 7.376 ( 10.459 -7.948 4.019) 13.737 7.499 ( -1.973 -5.577 4.575) 7.478 8.278 ( 7.242 -1.964 0.670) 7.533 8.444 ( -9.360 -4.914 0.827) 10.603 10.772 ( 1.502 7.788 -2.310) 8.261 10.800 ( -1.319 6.920 -3.027) 7.667 ======================= Grid point 408 (82/112) ======================= q-point: ( 0.38 0.38 0.29) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 5.83e-04 5.83e-04 2.98e-04 2.98e-04 Number of triplets: 322 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 3.610 ( 3.413 3.413 10.214) 11.296 3.654 ( 2.910 2.910 12.362) 13.029 4.140 ( 9.994 9.994 -3.459) 14.550 4.401 ( 2.438 2.438 -2.829) 4.460 4.595 ( 10.821 10.821 -1.429) 15.370 4.642 ( 5.109 5.109 -6.437) 9.676 5.410 ( -3.618 -3.618 6.116) 7.974 5.605 ( 2.123 2.123 -8.972) 9.461 5.684 ( -9.548 -9.548 6.057) 14.800 5.954 ( -4.781 -4.781 -3.968) 7.840 6.334 ( -8.759 -8.759 0.205) 12.389 6.660 ( -20.568 -20.568 -0.328) 29.089 7.147 ( 7.554 7.554 1.086) 10.738 7.472 ( -0.194 -0.194 4.242) 4.251 8.183 ( 2.577 2.577 1.616) 3.987 8.490 ( -7.488 -7.488 1.332) 10.672 10.840 ( 3.780 3.780 -2.066) 5.731 10.886 ( 1.980 1.980 -3.129) 4.198 ======================= Grid point 409 (83/112) ======================= q-point: ( 0.46 0.38 0.29) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 5.83e-04 5.83e-04 2.98e-04 2.98e-04 Number of triplets: 592 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 3.660 ( 2.190 3.818 12.652) 13.396 3.688 ( -0.148 2.190 13.289) 13.469 4.293 ( 6.210 5.262 -0.978) 8.199 4.395 ( -3.282 2.229 -1.826) 4.368 4.817 ( 10.576 9.697 -6.392) 15.708 4.845 ( 10.897 4.343 -2.020) 11.903 5.245 ( -6.759 7.392 1.298) 10.100 5.379 ( -16.622 -0.116 2.575) 16.820 5.740 ( 7.347 -5.359 -5.004) 10.380 5.865 ( -4.988 -3.820 -4.166) 7.539 6.238 ( -0.111 -15.462 0.016) 15.462 6.344 ( -10.694 -20.436 -0.316) 23.067 7.318 ( 7.952 0.878 2.303) 8.326 7.436 ( -3.716 -1.515 3.618) 5.403 8.252 ( 4.296 -0.541 1.576) 4.608 8.355 ( -5.954 -3.853 1.378) 7.225 10.892 ( 1.567 4.294 -2.406) 5.165 10.906 ( 0.137 3.754 -2.672) 4.610 ======================= Grid point 422 (84/112) ======================= q-point: ( 0.46 0.46 0.29) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 5.83e-04 5.83e-04 2.98e-04 2.98e-04 Number of triplets: 322 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 3.713 ( 1.585 1.585 14.261) 14.436 3.722 ( 0.772 0.772 14.159) 14.201 4.379 ( 3.237 3.237 1.746) 4.900 4.417 ( -0.341 -0.341 1.148) 1.245 4.959 ( 5.954 5.954 -3.540) 9.135 4.982 ( 5.172 5.172 -5.308) 9.037 5.302 ( -0.284 -0.284 2.898) 2.926 5.348 ( -3.542 -3.542 2.400) 5.554 5.690 ( 2.134 2.134 -8.605) 9.119 5.777 ( -4.749 -4.749 -6.733) 9.510 6.010 ( -6.134 -6.134 0.020) 8.675 6.037 ( -8.978 -8.978 -0.450) 12.705 7.364 ( 2.819 2.819 2.063) 4.489 7.410 ( -1.634 -1.634 2.685) 3.542 8.257 ( 0.983 0.983 1.957) 2.400 8.291 ( -2.467 -2.467 1.843) 3.946 10.949 ( 1.484 1.484 -2.475) 3.245 10.953 ( 1.035 1.035 -2.521) 2.916 ======================= Grid point 507 (85/112) ======================= q-point: ( 0.00 0.00 0.43) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 5.83e-04 5.83e-04 2.98e-04 2.98e-04 Number of triplets: 112 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.907 ( 0.000 0.000 18.148) 18.148 1.907 ( -0.000 -0.000 18.148) 18.148 2.626 ( 0.000 0.000 21.326) 21.326 3.016 ( -0.000 -0.000 -15.717) 15.717 3.016 ( -0.000 -0.000 -15.717) 15.717 4.647 ( 0.000 0.000 -16.633) 16.633 5.067 ( 0.000 0.000 3.502) 3.502 5.067 ( 0.000 0.000 3.502) 3.502 5.547 ( 0.000 0.000 -0.628) 0.628 5.547 ( 0.000 0.000 -0.628) 0.628 6.740 ( 0.000 0.000 -1.078) 1.078 7.367 ( 0.000 -0.000 -0.144) 0.144 7.367 ( 0.000 0.000 -0.144) 0.144 7.502 ( 0.000 0.000 0.059) 0.059 8.518 ( 0.000 0.000 4.317) 4.317 9.996 ( 0.000 0.000 -0.047) 0.047 9.996 ( 0.000 0.000 -0.047) 0.047 12.969 ( -0.000 0.000 -0.312) 0.312 ======================= Grid point 508 (86/112) ======================= q-point: ( 0.08 0.00 0.43) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 5.83e-04 5.83e-04 2.98e-04 2.98e-04 Number of triplets: 322 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.954 ( -3.978 0.000 30.602) 30.860 2.026 ( 11.381 0.000 17.231) 20.651 2.483 ( 4.636 0.000 -14.263) 14.998 3.067 ( 5.099 0.000 -15.444) 16.264 3.395 ( 24.963 0.000 4.880) 25.436 4.637 ( -0.073 0.000 -14.188) 14.188 5.046 ( -2.025 0.000 3.213) 3.798 5.154 ( 7.806 0.000 3.487) 8.549 5.521 ( -2.650 0.000 -0.414) 2.682 5.523 ( -2.150 0.000 -1.935) 2.892 6.751 ( 1.542 0.000 3.618) 3.933 7.159 ( -13.093 0.000 -3.615) 13.583 7.402 ( 3.440 0.000 -0.142) 3.443 7.546 ( 3.324 0.000 0.205) 3.330 8.920 ( 31.418 0.000 1.753) 31.467 9.961 ( -3.524 0.000 -0.048) 3.524 9.970 ( -2.627 0.000 0.001) 2.627 12.670 ( -28.078 0.000 1.051) 28.097 ======================= Grid point 509 (87/112) ======================= q-point: ( 0.15 0.00 0.43) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 5.83e-04 5.83e-04 2.98e-04 2.98e-04 Number of triplets: 322 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.767 ( -7.934 0.000 17.658) 19.358 2.333 ( 18.468 0.000 15.190) 23.912 2.819 ( 20.634 0.000 -17.028) 26.753 3.215 ( 9.426 0.000 -14.599) 17.377 3.868 ( 21.586 0.000 12.337) 24.863 4.676 ( 3.747 0.000 -5.534) 6.683 4.985 ( -4.123 0.000 2.443) 4.793 5.330 ( 9.034 0.000 1.467) 9.152 5.440 ( -5.450 0.000 0.129) 5.452 5.481 ( -1.458 0.000 -6.200) 6.369 6.795 ( 0.205 0.000 11.021) 11.023 7.014 ( 2.516 0.000 -9.056) 9.399 7.506 ( 7.002 0.000 -0.130) 7.003 7.635 ( 5.491 0.000 0.217) 5.495 9.529 ( 26.436 0.000 0.209) 26.437 9.856 ( -6.922 0.000 -0.052) 6.922 9.891 ( -5.215 0.000 0.108) 5.217 11.950 ( -41.136 0.000 1.914) 41.181 ======================= Grid point 510 (88/112) ======================= q-point: ( 0.23 0.00 0.43) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 5.83e-04 5.83e-04 2.98e-04 2.98e-04 Number of triplets: 322 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.754 ( 7.336 0.000 3.479) 8.119 2.736 ( 21.192 0.000 12.835) 24.775 3.164 ( 13.376 0.000 -12.965) 18.628 3.436 ( 12.503 0.000 -13.089) 18.101 4.221 ( 11.624 0.000 7.170) 13.658 4.728 ( -0.246 0.000 6.129) 6.134 4.881 ( -6.344 0.000 1.446) 6.507 5.302 ( -8.304 0.000 0.756) 8.338 5.480 ( 2.029 0.000 -2.127) 2.940 5.556 ( 15.344 0.000 -7.977) 17.294 6.744 ( -2.597 0.000 2.855) 3.860 7.269 ( 19.097 0.000 1.663) 19.169 7.682 ( 10.497 0.000 -0.103) 10.497 7.764 ( 7.332 0.000 -0.028) 7.332 9.686 ( -10.059 0.000 -0.056) 10.059 9.761 ( -7.260 0.000 0.910) 7.317 9.927 ( 12.535 0.000 1.837) 12.669 11.112 ( -40.860 0.000 -1.070) 40.874 ======================= Grid point 511 (89/112) ======================= q-point: ( 0.31 0.00 0.43) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 5.83e-04 5.83e-04 2.98e-04 2.98e-04 Number of triplets: 322 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.044 ( 20.597 0.000 -4.841) 21.158 3.163 ( 21.173 0.000 10.233) 23.516 3.376 ( 8.572 0.000 -7.991) 11.719 3.706 ( 14.221 0.000 -10.800) 17.857 4.278 ( -4.861 0.000 5.451) 7.303 4.625 ( -10.488 0.000 -5.215) 11.713 4.730 ( -8.725 0.000 0.595) 8.746 5.109 ( -10.904 0.000 1.138) 10.964 5.593 ( 9.229 0.000 6.959) 11.559 5.934 ( 19.227 0.000 -5.613) 20.030 6.759 ( 6.084 0.000 1.110) 6.184 7.670 ( 18.911 0.000 4.628) 19.469 7.923 ( 13.484 0.000 -0.073) 13.484 7.929 ( 9.298 0.000 -0.742) 9.327 9.456 ( -12.775 0.000 -0.058) 12.775 9.603 ( -8.259 0.000 1.968) 8.491 10.016 ( -6.354 0.000 10.959) 12.668 10.387 ( -27.686 0.000 -12.095) 30.213 ======================= Grid point 512 (90/112) ======================= q-point: ( 0.38 0.00 0.43) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 5.83e-04 5.83e-04 2.98e-04 2.98e-04 Number of triplets: 322 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.530 ( 26.802 0.000 -7.681) 27.881 3.522 ( 5.756 0.000 -5.020) 7.638 3.573 ( 19.638 0.000 7.239) 20.930 3.997 ( 14.638 0.000 -7.739) 16.558 4.100 ( -11.563 0.000 7.252) 13.649 4.335 ( -16.759 0.000 -13.577) 21.568 4.530 ( -11.183 0.000 0.447) 11.192 4.870 ( -12.905 0.000 0.788) 12.929 5.806 ( 10.944 0.000 6.474) 12.715 6.173 ( 3.672 0.000 1.030) 3.814 7.069 ( 24.076 0.000 0.745) 24.087 7.953 ( 7.881 0.000 4.580) 9.115 8.138 ( 11.592 0.000 -1.385) 11.674 8.215 ( 15.541 0.000 -0.056) 15.541 9.178 ( -14.885 0.000 -0.058) 14.885 9.362 ( -20.826 0.000 6.795) 21.906 9.706 ( -9.955 0.000 1.408) 10.054 10.105 ( -8.418 0.000 -8.174) 11.733 ======================= Grid point 513 (91/112) ======================= q-point: ( 0.46 0.00 0.43) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 5.83e-04 5.83e-04 2.98e-04 2.98e-04 Number of triplets: 322 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 3.076 ( 26.563 0.000 -7.200) 27.522 3.510 ( -12.360 0.000 -4.427) 13.129 3.912 ( -1.728 0.000 -0.484) 1.794 3.943 ( 17.085 0.000 3.978) 17.542 4.038 ( -11.534 0.000 -7.843) 13.948 4.225 ( -4.320 0.000 -1.178) 4.478 4.343 ( 4.739 0.000 -1.401) 4.942 4.599 ( -14.001 0.000 -0.850) 14.026 6.007 ( 8.750 0.000 4.776) 9.969 6.146 ( -4.868 0.000 3.433) 5.957 7.586 ( 24.240 0.000 2.000) 24.322 7.940 ( -9.650 0.000 2.879) 10.070 8.417 ( 17.208 0.000 0.180) 17.209 8.537 ( 16.442 0.000 -0.052) 16.442 8.850 ( -25.636 0.000 3.434) 25.865 8.866 ( -16.176 0.000 -0.055) 16.176 9.722 ( 7.520 0.000 -1.500) 7.668 9.916 ( -10.404 0.000 -3.409) 10.948 ======================= Grid point 521 (92/112) ======================= q-point: ( 0.08 0.08 0.43) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 5.83e-04 5.83e-04 2.98e-04 2.98e-04 Number of triplets: 322 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.890 ( -7.344 -7.344 27.154) 29.072 2.128 ( 10.423 10.423 16.726) 22.295 2.582 ( 12.073 12.073 -17.934) 24.762 3.119 ( 4.717 4.717 -15.289) 16.681 3.603 ( 17.527 17.527 9.389) 26.506 4.647 ( 1.654 1.654 -11.355) 11.593 5.068 ( 0.719 0.719 0.989) 1.419 5.223 ( 7.340 7.340 4.840) 11.454 5.480 ( -3.203 -3.203 -1.126) 4.668 5.519 ( -1.020 -1.020 -2.251) 2.674 6.757 ( 1.042 1.042 5.411) 5.608 7.134 ( -5.642 -5.642 -4.872) 9.349 7.278 ( -3.216 -3.216 -0.507) 4.577 7.611 ( 3.978 3.978 0.549) 5.653 9.212 ( 24.263 24.263 0.653) 34.319 9.832 ( -8.189 -8.189 -0.070) 11.581 10.034 ( 1.723 1.723 0.069) 2.438 12.404 ( -25.119 -25.119 1.714) 35.564 ======================= Grid point 522 (93/112) ======================= q-point: ( 0.15 0.08 0.43) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 5.83e-04 5.83e-04 2.98e-04 2.98e-04 Number of triplets: 592 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.753 ( -3.392 -0.315 14.084) 14.490 2.421 ( 17.975 8.689 15.329) 25.171 2.896 ( 16.241 6.913 -16.313) 24.035 3.253 ( 8.656 3.495 -14.736) 17.444 3.980 ( 18.406 10.203 12.137) 24.293 4.715 ( 4.449 3.868 -1.254) 6.027 5.065 ( -0.989 7.119 -1.726) 7.392 5.380 ( 4.575 3.018 2.605) 6.068 5.408 ( -2.218 -1.716 0.356) 2.827 5.508 ( 1.309 3.557 -6.129) 7.207 6.805 ( 2.144 0.724 10.170) 10.419 7.001 ( -1.499 -0.710 -8.382) 8.545 7.337 ( 6.492 -12.193 -0.426) 13.820 7.701 ( 5.223 3.789 0.587) 6.479 9.640 ( -10.962 -13.236 -0.067) 17.187 9.705 ( 22.013 15.173 0.598) 26.742 10.033 ( -1.848 5.769 0.092) 6.058 11.755 ( -37.247 -18.458 1.484) 41.596 ======================= Grid point 523 (94/112) ======================= q-point: ( 0.23 0.08 0.43) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 5.83e-04 5.83e-04 2.98e-04 2.98e-04 Number of triplets: 592 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.816 ( 9.982 6.564 2.221) 12.152 2.814 ( 20.443 7.429 13.148) 25.416 3.176 ( 11.841 1.171 -11.770) 16.737 3.461 ( 11.932 2.131 -13.528) 18.164 4.273 ( 8.858 4.565 5.550) 11.406 4.770 ( -0.618 3.930 7.398) 8.400 5.005 ( -4.935 11.415 1.109) 12.486 5.294 ( -6.815 -0.481 0.634) 6.862 5.517 ( 5.462 2.909 -1.987) 6.499 5.603 ( 11.091 5.688 -7.489) 14.542 6.765 ( -3.056 2.276 2.772) 4.712 7.204 ( 18.112 -6.430 1.244) 19.260 7.508 ( 10.407 -12.964 -0.012) 16.625 7.823 ( 6.974 2.811 0.179) 7.521 9.397 ( -13.186 -17.981 -0.040) 22.297 9.937 ( -5.274 6.679 3.539) 9.217 10.054 ( 9.502 10.907 0.494) 14.473 11.000 ( -36.220 -10.224 -2.425) 37.714 ======================= Grid point 524 (95/112) ======================= q-point: ( 0.31 0.08 0.43) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 5.83e-04 5.83e-04 2.98e-04 2.98e-04 Number of triplets: 592 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.134 ( 20.868 8.958 -4.830) 23.217 3.203 ( 17.095 3.533 6.925) 18.780 3.406 ( 12.665 3.026 -3.069) 13.378 3.720 ( 13.663 1.187 -11.166) 17.686 4.306 ( -4.504 2.492 4.014) 6.528 4.637 ( -12.006 1.430 -3.902) 12.705 4.887 ( -7.788 14.786 0.922) 16.737 5.123 ( -10.281 1.449 0.787) 10.412 5.631 ( 8.012 3.787 6.664) 11.088 5.929 ( 16.930 -0.506 -5.707) 17.873 6.770 ( 5.428 1.270 1.004) 5.665 7.600 ( 19.162 -7.142 4.167) 20.870 7.748 ( 13.432 -12.259 0.339) 18.188 7.982 ( 8.926 1.256 -0.743) 9.045 9.119 ( -14.241 -22.204 -0.017) 26.378 9.736 ( -15.407 0.832 5.514) 16.385 10.123 ( -4.697 10.010 7.776) 13.517 10.403 ( -19.446 2.746 -12.588) 23.327 ======================= Grid point 525 (96/112) ======================= q-point: ( 0.38 0.08 0.43) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 5.83e-04 5.83e-04 2.98e-04 2.98e-04 Number of triplets: 592 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.611 ( 25.827 8.018 -7.118) 27.964 3.459 ( 9.056 -1.654 -2.427) 9.521 3.720 ( 17.640 9.125 6.225) 20.813 3.976 ( 8.581 -1.346 -3.381) 9.321 4.162 ( -5.911 5.359 1.672) 8.152 4.343 ( -16.093 1.183 -11.886) 20.042 4.682 ( -12.065 14.402 -0.281) 18.790 4.891 ( -12.660 1.991 0.707) 12.835 5.821 ( 9.911 1.396 5.987) 11.662 6.144 ( 3.706 -2.881 0.749) 4.754 7.041 ( 20.896 -2.688 0.725) 21.080 7.890 ( 7.895 -6.453 4.158) 11.012 8.041 ( 15.754 -10.405 0.799) 18.897 8.179 ( 10.625 -1.552 -1.643) 10.863 8.843 ( -12.870 -24.684 -0.076) 27.838 9.308 ( -25.283 -6.668 5.865) 26.797 9.956 ( -6.215 17.595 0.916) 18.683 10.201 ( -6.975 8.702 -6.927) 13.129 ======================= Grid point 526 (97/112) ======================= q-point: ( 0.46 0.08 0.43) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 5.83e-04 5.83e-04 2.98e-04 2.98e-04 Number of triplets: 592 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 3.130 ( 24.935 5.445 -6.084) 26.238 3.516 ( -8.601 1.296 -3.507) 9.379 3.905 ( -1.654 0.058 1.171) 2.028 4.042 ( -8.206 0.961 -7.390) 11.085 4.073 ( 12.238 10.496 3.272) 16.452 4.284 ( 4.759 4.705 -4.282) 7.945 4.450 ( -5.788 11.131 0.528) 12.557 4.627 ( -13.300 2.858 -1.149) 13.652 6.002 ( 7.906 -0.431 4.374) 9.045 6.127 ( -4.173 -1.951 3.110) 5.559 7.502 ( 22.574 -8.157 1.796) 24.069 7.859 ( -11.068 -8.152 2.750) 14.018 8.377 ( 16.835 -11.575 1.743) 20.505 8.404 ( 12.636 -3.884 -0.890) 13.249 8.615 ( -10.163 -19.579 -0.704) 22.071 8.809 ( -23.329 -4.786 2.944) 23.997 9.929 ( 3.170 16.282 -1.258) 16.635 10.049 ( -7.715 11.698 -2.961) 14.322 ======================= Grid point 535 (98/112) ======================= q-point: ( 0.15 0.15 0.43) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 5.83e-04 5.83e-04 2.98e-04 2.98e-04 Number of triplets: 322 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.806 ( 6.560 6.560 6.598) 11.385 2.669 ( 15.587 15.587 15.578) 26.992 3.052 ( 7.902 7.902 -14.110) 17.999 3.351 ( 6.509 6.509 -14.899) 17.513 4.212 ( 11.185 11.185 8.169) 17.802 4.814 ( 5.047 5.047 8.869) 11.384 5.215 ( 5.089 5.089 -8.454) 11.102 5.355 ( 0.890 0.890 -2.837) 3.104 5.415 ( -0.537 -0.537 3.029) 3.123 5.686 ( 11.750 11.750 -1.555) 16.690 6.821 ( 1.774 1.774 6.363) 6.840 7.000 ( -1.610 -1.610 -4.721) 5.241 7.131 ( -4.203 -4.203 -0.572) 5.972 7.779 ( 4.185 4.185 0.832) 5.976 9.346 ( -15.940 -15.940 -0.108) 22.543 10.012 ( 10.702 10.702 4.978) 15.932 10.111 ( 4.189 4.189 -2.195) 6.318 11.279 ( -26.894 -26.894 -0.795) 38.043 ======================= Grid point 536 (99/112) ======================= q-point: ( 0.23 0.15 0.43) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 5.83e-04 5.83e-04 2.98e-04 2.98e-04 Number of triplets: 592 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.028 ( 15.281 14.484 -0.418) 21.059 3.014 ( 17.618 12.214 14.160) 25.692 3.212 ( 9.062 2.482 -9.057) 13.050 3.519 ( 10.285 3.993 -14.501) 18.221 4.368 ( 3.648 4.184 2.487) 6.083 4.844 ( -4.005 1.797 6.786) 8.082 5.251 ( 2.687 10.174 2.739) 10.874 5.319 ( -5.518 4.432 0.686) 7.110 5.571 ( 13.162 2.764 -5.222) 14.428 5.834 ( 1.824 17.619 -2.447) 17.881 6.844 ( -3.826 5.572 2.663) 7.265 7.018 ( 12.925 -11.507 -0.003) 17.305 7.229 ( 10.108 -13.634 0.177) 16.973 7.875 ( 5.523 2.682 0.605) 6.169 9.007 ( -17.812 -20.725 -0.103) 27.328 9.962 ( -11.618 -5.772 6.410) 14.470 10.287 ( 7.452 11.130 1.145) 13.444 10.778 ( -20.514 -9.535 -6.221) 23.461 ======================= Grid point 537 (100/112) ======================= q-point: ( 0.31 0.15 0.43) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 5.83e-04 5.83e-04 2.98e-04 2.98e-04 Number of triplets: 592 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.397 ( 21.028 16.973 -4.617) 27.415 3.287 ( 9.743 4.664 0.007) 10.802 3.491 ( 18.273 4.877 7.488) 20.341 3.757 ( 13.045 3.017 -11.913) 17.922 4.364 ( -3.416 3.009 1.951) 4.953 4.665 ( -12.393 0.592 -2.686) 12.695 5.169 ( -9.371 4.454 0.614) 10.393 5.273 ( -4.268 20.460 2.435) 21.042 5.748 ( 3.601 7.686 6.077) 10.439 5.915 ( 9.498 -0.012 -6.558) 11.542 6.809 ( 2.207 2.149 0.651) 3.148 7.381 ( 19.587 -14.763 3.294) 24.748 7.481 ( 14.537 -12.780 0.566) 19.364 8.001 ( 7.108 1.004 -0.111) 7.180 8.642 ( -18.313 -25.068 -0.079) 31.045 9.596 ( -22.973 -12.938 5.935) 27.026 10.349 ( -1.169 11.144 4.098) 11.931 10.509 ( -7.229 6.945 -9.698) 13.948 ======================= Grid point 538 (101/112) ======================= q-point: ( 0.38 0.15 0.43) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 5.83e-04 5.83e-04 2.98e-04 2.98e-04 Number of triplets: 592 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.844 ( 22.975 14.937 -5.452) 27.941 3.471 ( 8.990 2.734 -2.950) 9.848 3.856 ( 16.407 2.567 8.946) 18.863 3.989 ( 7.009 4.084 -1.426) 8.236 4.285 ( -1.022 6.123 -2.447) 6.673 4.396 ( -13.085 4.333 -8.560) 16.225 4.946 ( -12.845 3.691 0.153) 13.365 5.065 ( -14.113 22.480 0.076) 26.543 5.858 ( 6.891 2.099 4.903) 8.714 6.061 ( 3.596 -5.215 -0.241) 6.339 6.960 ( 12.615 -5.656 0.578) 13.837 7.692 ( 8.472 -13.064 3.468) 15.952 7.790 ( 15.653 -12.744 1.146) 20.218 8.158 ( 8.470 -0.749 -0.795) 8.540 8.307 ( -13.204 -28.105 -0.075) 31.053 9.121 ( -23.308 -11.156 3.509) 26.078 10.290 ( -3.061 15.050 1.014) 15.391 10.407 ( -4.633 10.829 -5.232) 12.888 ======================= Grid point 539 (102/112) ======================= q-point: ( 0.46 0.15 0.43) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 5.83e-04 5.83e-04 2.98e-04 2.98e-04 Number of triplets: 592 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 3.289 ( 20.563 10.174 -2.878) 23.122 3.578 ( -3.628 4.875 -1.834) 6.347 3.920 ( -0.161 1.576 2.578) 3.026 4.065 ( -8.772 1.670 -8.736) 12.492 4.286 ( 12.752 8.196 4.920) 15.937 4.438 ( 8.014 12.074 -6.733) 15.980 4.676 ( -11.146 5.451 2.125) 12.588 4.781 ( -13.405 16.536 -1.624) 21.349 5.987 ( 5.573 -1.164 3.296) 6.578 6.068 ( -2.261 -3.819 2.119) 4.918 7.274 ( 17.632 -14.112 1.141) 22.612 7.614 ( -14.213 -16.021 1.897) 21.501 8.066 ( 10.343 -16.444 1.626) 19.494 8.174 ( -1.962 -22.157 1.331) 22.284 8.365 ( 12.509 -2.530 -0.817) 12.788 8.689 ( -19.409 -6.575 1.385) 20.540 10.262 ( 0.622 15.849 -0.908) 15.888 10.314 ( -4.161 13.529 -2.427) 14.361 ======================= Grid point 549 (103/112) ======================= q-point: ( 0.23 0.23 0.43) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 5.83e-04 5.83e-04 2.98e-04 2.98e-04 Number of triplets: 322 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.377 ( 19.787 19.787 -2.840) 28.127 3.277 ( 4.964 4.964 -7.603) 10.348 3.288 ( 13.881 13.881 16.582) 25.696 3.639 ( 8.510 8.510 -14.755) 19.041 4.424 ( 1.241 1.241 1.304) 2.187 4.799 ( -5.999 -5.999 2.048) 8.728 5.387 ( -0.363 -0.363 -1.117) 1.229 5.431 ( 8.904 8.904 8.446) 15.162 5.659 ( 6.418 6.418 -6.385) 11.097 6.215 ( 13.631 13.631 0.442) 19.282 6.783 ( -5.199 -5.199 1.052) 7.427 6.934 ( -5.691 -5.691 -0.330) 8.056 7.079 ( 6.691 6.691 1.163) 9.534 7.939 ( 3.795 3.795 0.756) 5.421 8.575 ( -22.182 -22.182 -0.121) 31.371 9.699 ( -18.767 -18.767 5.970) 27.204 10.466 ( 6.342 6.342 2.569) 9.329 10.667 ( -2.287 -2.287 -7.936) 8.570 ======================= Grid point 550 (104/112) ======================= q-point: ( 0.31 0.23 0.43) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 5.83e-04 5.83e-04 2.98e-04 2.98e-04 Number of triplets: 592 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.792 ( 20.924 21.755 -4.140) 30.467 3.390 ( 7.020 5.700 -3.500) 9.697 3.581 ( 14.575 4.166 11.281) 18.896 3.868 ( 13.873 8.462 -9.295) 18.721 4.416 ( -1.861 1.916 1.904) 3.281 4.638 ( -9.203 -3.353 -2.077) 10.013 5.285 ( -8.841 6.975 -1.466) 11.356 5.601 ( 6.129 10.031 6.035) 13.214 5.794 ( 6.013 -3.161 -1.445) 6.946 6.124 ( -15.177 21.080 -1.361) 26.010 6.805 ( -3.929 -4.137 0.226) 5.709 7.016 ( 21.182 -21.116 1.974) 29.974 7.322 ( 14.088 -1.173 1.189) 14.186 8.030 ( 5.292 1.902 0.495) 5.645 8.129 ( -22.024 -25.826 -0.139) 33.942 9.288 ( -20.908 -16.564 3.613) 26.918 10.541 ( 1.557 7.796 2.495) 8.332 10.640 ( -1.206 5.514 -6.485) 8.597 ======================= Grid point 551 (105/112) ======================= q-point: ( 0.38 0.23 0.43) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 5.83e-04 5.83e-04 2.98e-04 2.98e-04 Number of triplets: 592 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 3.191 ( 18.478 19.125 -2.587) 26.719 3.559 ( 9.552 5.841 -3.249) 11.658 3.861 ( 12.226 -0.386 7.053) 14.120 4.108 ( 6.029 6.910 0.332) 9.177 4.389 ( -0.561 4.508 -3.061) 5.478 4.489 ( -0.525 3.382 -3.407) 4.829 5.052 ( -14.090 7.317 -1.516) 15.949 5.517 ( -16.339 20.723 1.351) 26.424 5.878 ( 3.629 -2.639 4.698) 6.496 5.959 ( 0.492 -2.484 -2.918) 3.864 6.801 ( 3.789 -10.441 0.280) 11.110 7.391 ( 11.402 -15.914 2.281) 19.709 7.592 ( 11.931 -6.129 1.773) 13.530 7.727 ( -14.669 -29.267 0.102) 32.738 8.154 ( 7.075 0.165 -0.051) 7.077 8.892 ( -18.334 -11.199 1.769) 21.556 10.548 ( -0.417 10.586 0.878) 10.630 10.606 ( -2.193 8.681 -3.992) 9.804 ======================= Grid point 552 (106/112) ======================= q-point: ( 0.46 0.23 0.43) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 5.83e-04 5.83e-04 2.98e-04 2.98e-04 Number of triplets: 592 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 3.520 ( 14.110 12.205 2.295) 18.796 3.699 ( -0.190 6.835 0.023) 6.838 3.973 ( 3.200 3.981 2.607) 5.735 4.114 ( -6.188 3.417 -8.657) 11.177 4.420 ( 11.377 6.332 0.874) 13.050 4.716 ( -0.898 13.850 -3.650) 14.351 4.757 ( 2.174 3.430 1.073) 4.200 5.127 ( -20.154 15.875 0.233) 25.657 5.949 ( 2.787 -3.081 2.243) 4.722 5.978 ( -0.002 -4.842 0.209) 4.847 6.956 ( 11.494 -17.359 0.413) 20.823 7.241 ( -16.058 -20.683 0.523) 26.190 7.744 ( 6.050 -19.567 2.154) 20.594 7.765 ( 4.269 -12.878 2.114) 13.730 8.321 ( 9.923 -1.930 -0.142) 10.110 8.563 ( -14.353 -5.824 0.542) 15.499 10.542 ( 0.202 11.902 -0.655) 11.921 10.563 ( -1.804 10.957 -2.105) 11.302 ======================= Grid point 563 (107/112) ======================= q-point: ( 0.31 0.31 0.43) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 5.83e-04 5.83e-04 2.98e-04 2.98e-04 Number of triplets: 322 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 3.236 ( 21.502 21.502 -3.068) 30.562 3.520 ( 7.571 7.571 -3.160) 11.164 3.678 ( 6.295 6.295 8.274) 12.154 4.088 ( 12.898 12.898 -4.189) 18.715 4.429 ( -0.843 -0.843 4.343) 4.504 4.550 ( -4.459 -4.459 -4.063) 7.501 5.394 ( 0.724 0.724 -3.472) 3.620 5.651 ( -1.113 -1.113 4.877) 5.125 5.798 ( 3.596 3.596 -0.830) 5.153 6.407 ( -13.270 -13.270 1.057) 18.796 6.668 ( -7.090 -7.090 0.267) 10.031 6.736 ( 11.431 11.431 0.058) 16.167 7.406 ( 7.213 7.213 1.618) 10.328 7.618 ( -24.742 -24.742 -0.102) 34.990 8.084 ( 3.435 3.435 0.616) 4.897 8.965 ( -15.313 -15.313 1.895) 21.738 10.660 ( 4.151 4.151 1.261) 6.004 10.721 ( 2.559 2.559 -4.265) 5.594 ======================= Grid point 564 (108/112) ======================= q-point: ( 0.38 0.31 0.43) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 5.83e-04 5.83e-04 2.98e-04 2.98e-04 Number of triplets: 592 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 3.572 ( 10.988 16.917 3.708) 20.510 3.709 ( 10.189 9.949 -4.643) 14.979 3.870 ( 13.266 1.913 4.955) 14.290 4.264 ( -0.542 8.442 0.186) 8.461 4.471 ( 3.788 3.521 -1.693) 5.442 4.508 ( 7.693 -0.570 -1.126) 7.796 5.239 ( -13.485 10.876 -2.784) 17.546 5.725 ( 6.272 -10.245 1.477) 12.102 5.807 ( -9.795 6.574 2.401) 12.039 5.973 ( -15.288 -0.086 -1.894) 15.405 6.560 ( -2.484 -12.617 0.105) 12.860 7.128 ( 17.270 -12.834 1.088) 21.544 7.156 ( -18.963 -21.694 -0.051) 28.813 7.540 ( 5.019 -0.194 1.976) 5.397 8.169 ( 5.084 1.352 0.486) 5.283 8.684 ( -12.688 -9.487 0.902) 15.868 10.715 ( 1.650 6.293 0.122) 6.507 10.749 ( 0.450 5.605 -2.694) 6.235 ======================= Grid point 565 (109/112) ======================= q-point: ( 0.46 0.31 0.43) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 5.83e-04 5.83e-04 2.98e-04 2.98e-04 Number of triplets: 592 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 3.746 ( 7.248 9.695 7.567) 14.275 3.832 ( 0.526 5.940 3.387) 6.858 4.091 ( 7.021 7.973 -0.392) 10.631 4.208 ( -4.098 5.964 -6.605) 9.798 4.554 ( 11.544 7.181 -1.179) 13.646 4.792 ( 3.038 0.848 0.480) 3.191 4.990 ( 0.689 12.867 -2.484) 13.123 5.365 ( -24.221 7.157 0.847) 25.271 5.838 ( 4.424 -7.306 0.154) 8.542 5.897 ( -1.619 -4.004 -0.683) 4.372 6.591 ( 5.850 -18.684 0.086) 19.579 6.796 ( -14.425 -23.476 -0.016) 27.554 7.441 ( 11.304 -9.636 1.742) 14.955 7.575 ( -2.132 -6.248 2.058) 6.915 8.290 ( 7.114 -1.104 0.337) 7.207 8.458 ( -9.815 -4.625 0.432) 10.859 10.736 ( 0.683 7.592 -0.818) 7.666 10.747 ( -0.410 7.477 -1.621) 7.661 ======================= Grid point 577 (110/112) ======================= q-point: ( 0.38 0.38 0.43) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 5.83e-04 5.83e-04 2.98e-04 2.98e-04 Number of triplets: 322 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 3.794 ( 7.281 7.281 6.192) 12.015 3.871 ( 3.660 3.660 6.387) 8.221 4.057 ( 15.508 15.508 -4.014) 22.295 4.365 ( -0.387 -0.387 -0.191) 0.579 4.551 ( 4.400 4.400 -2.182) 6.594 4.571 ( 10.616 10.616 -0.646) 15.028 5.443 ( 1.735 1.735 -4.903) 5.483 5.503 ( -4.347 -4.347 2.373) 6.590 5.780 ( -12.789 -12.789 2.336) 18.237 5.879 ( -4.182 -4.182 -2.175) 6.302 6.336 ( -8.814 -8.814 0.064) 12.465 6.655 ( -20.744 -20.744 -0.129) 29.336 7.165 ( 8.023 8.023 0.485) 11.356 7.543 ( -0.455 -0.455 1.949) 2.053 8.209 ( 2.715 2.715 0.687) 3.901 8.512 ( -7.633 -7.633 0.622) 10.813 10.808 ( 3.234 3.234 -0.736) 4.632 10.831 ( 2.723 2.723 -1.619) 4.177 ======================= Grid point 578 (111/112) ======================= q-point: ( 0.46 0.38 0.43) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 5.83e-04 5.83e-04 2.98e-04 2.98e-04 Number of triplets: 592 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 3.898 ( 3.360 5.633 8.255) 10.544 3.925 ( 1.061 3.435 6.798) 7.690 4.274 ( 5.344 9.061 -0.603) 10.537 4.337 ( -1.746 6.193 -2.991) 7.096 4.712 ( 11.679 8.644 -2.835) 14.803 4.813 ( 8.277 2.136 -0.841) 8.589 5.234 ( -6.426 11.286 -1.427) 13.065 5.416 ( -18.715 -1.287 0.826) 18.777 5.668 ( 8.238 -9.596 -1.667) 12.757 5.800 ( -5.000 -5.843 -1.532) 7.842 6.238 ( -0.340 -15.539 0.002) 15.543 6.339 ( -10.524 -20.678 -0.101) 23.202 7.355 ( 9.152 0.098 1.015) 9.209 7.496 ( -4.598 -2.364 1.608) 5.414 8.278 ( 4.170 -0.043 0.683) 4.226 8.378 ( -5.833 -3.424 0.615) 6.792 10.853 ( 1.310 4.168 -1.072) 4.499 10.862 ( 0.429 4.017 -1.223) 4.221 ======================= Grid point 591 (112/112) ======================= q-point: ( 0.46 0.46 0.43) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 5.83e-04 5.83e-04 2.98e-04 2.98e-04 Number of triplets: 322 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 3.972 ( 1.741 1.741 8.037) 8.405 3.974 ( 1.403 1.403 7.584) 7.839 4.407 ( 3.714 3.714 0.727) 5.303 4.424 ( 1.926 1.926 -0.274) 2.737 4.883 ( 6.720 6.720 -3.184) 10.023 4.893 ( 4.658 4.658 -2.122) 6.921 5.352 ( -2.403 -2.403 1.283) 3.632 5.382 ( -2.257 -2.257 0.749) 3.279 5.535 ( 2.536 2.536 -4.660) 5.880 5.667 ( -7.153 -7.153 -2.834) 10.505 6.011 ( -6.190 -6.190 0.004) 8.754 6.031 ( -8.760 -8.760 -0.147) 12.390 7.397 ( 3.072 3.072 0.898) 4.436 7.453 ( -2.325 -2.325 1.172) 3.490 8.288 ( 1.076 1.076 0.833) 1.735 8.321 ( -2.225 -2.225 0.793) 3.244 10.908 ( 1.458 1.458 -1.120) 2.346 10.912 ( 1.091 1.091 -1.130) 1.912 =================== 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 3/21294 10.0 996.946 996.946 697.896 0.000 0.000 0.000 3/21294 20.0 354.707 354.707 232.367 0.000 0.000 0.000 3/21294 30.0 122.083 122.083 67.093 0.000 0.000 0.000 3/21294 40.0 58.001 58.001 31.591 0.000 0.000 0.000 3/21294 50.0 35.644 35.644 19.637 0.000 0.000 0.000 3/21294 60.0 25.484 25.484 14.106 0.000 0.000 0.000 3/21294 70.0 19.939 19.939 10.986 0.000 0.000 0.000 3/21294 80.0 16.510 16.510 8.999 0.000 0.000 0.000 3/21294 90.0 14.192 14.192 7.628 0.000 0.000 0.000 3/21294 100.0 12.520 12.520 6.627 0.000 0.000 0.000 3/21294 110.0 11.250 11.250 5.866 0.000 0.000 0.000 3/21294 120.0 10.248 10.248 5.267 0.000 0.000 0.000 3/21294 130.0 9.432 9.432 4.784 0.000 0.000 0.000 3/21294 140.0 8.751 8.751 4.386 0.000 0.000 0.000 3/21294 150.0 8.172 8.172 4.052 0.000 0.000 0.000 3/21294 160.0 7.672 7.672 3.767 0.000 0.000 0.000 3/21294 170.0 7.233 7.233 3.521 0.000 0.000 0.000 3/21294 180.0 6.846 6.846 3.307 0.000 0.000 0.000 3/21294 190.0 6.499 6.499 3.118 0.000 0.000 0.000 3/21294 200.0 6.188 6.188 2.951 0.000 0.000 0.000 3/21294 210.0 5.906 5.906 2.801 0.000 0.000 0.000 3/21294 220.0 5.649 5.649 2.666 0.000 0.000 0.000 3/21294 230.0 5.414 5.414 2.544 0.000 0.000 0.000 3/21294 240.0 5.198 5.198 2.433 0.000 0.000 0.000 3/21294 250.0 4.999 4.999 2.331 0.000 0.000 0.000 3/21294 260.0 4.815 4.815 2.238 0.000 0.000 0.000 3/21294 270.0 4.644 4.644 2.153 0.000 0.000 0.000 3/21294 280.0 4.485 4.485 2.073 0.000 0.000 0.000 3/21294 290.0 4.336 4.336 2.000 0.000 0.000 0.000 3/21294 300.0 4.197 4.197 1.931 0.000 0.000 0.000 3/21294 310.0 4.067 4.067 1.868 0.000 0.000 0.000 3/21294 320.0 3.944 3.944 1.808 0.000 0.000 0.000 3/21294 330.0 3.829 3.829 1.752 0.000 0.000 0.000 3/21294 340.0 3.720 3.720 1.700 0.000 0.000 0.000 3/21294 350.0 3.617 3.617 1.650 0.000 0.000 0.000 3/21294 360.0 3.520 3.520 1.604 0.000 0.000 0.000 3/21294 370.0 3.427 3.427 1.560 0.000 0.000 0.000 3/21294 380.0 3.340 3.340 1.518 0.000 0.000 0.000 3/21294 390.0 3.257 3.257 1.479 0.000 0.000 0.000 3/21294 400.0 3.177 3.177 1.442 0.000 0.000 0.000 3/21294 410.0 3.102 3.102 1.406 0.000 0.000 0.000 3/21294 420.0 3.030 3.030 1.372 0.000 0.000 0.000 3/21294 430.0 2.961 2.961 1.340 0.000 0.000 0.000 3/21294 440.0 2.896 2.896 1.310 0.000 0.000 0.000 3/21294 450.0 2.833 2.833 1.280 0.000 0.000 0.000 3/21294 460.0 2.773 2.773 1.252 0.000 0.000 0.000 3/21294 470.0 2.715 2.715 1.225 0.000 0.000 0.000 3/21294 480.0 2.660 2.660 1.200 0.000 0.000 0.000 3/21294 490.0 2.607 2.607 1.175 0.000 0.000 0.000 3/21294 500.0 2.556 2.556 1.152 0.000 0.000 0.000 3/21294 510.0 2.506 2.506 1.129 0.000 0.000 0.000 3/21294 520.0 2.459 2.459 1.107 0.000 0.000 0.000 3/21294 530.0 2.414 2.414 1.086 0.000 0.000 0.000 3/21294 540.0 2.370 2.370 1.066 0.000 0.000 0.000 3/21294 550.0 2.328 2.328 1.047 0.000 0.000 0.000 3/21294 560.0 2.287 2.287 1.028 0.000 0.000 0.000 3/21294 570.0 2.247 2.247 1.010 0.000 0.000 0.000 3/21294 580.0 2.209 2.209 0.992 0.000 0.000 0.000 3/21294 590.0 2.172 2.172 0.976 0.000 0.000 0.000 3/21294 600.0 2.137 2.137 0.959 0.000 0.000 0.000 3/21294 610.0 2.102 2.102 0.944 0.000 0.000 0.000 3/21294 620.0 2.069 2.069 0.928 0.000 0.000 0.000 3/21294 630.0 2.037 2.037 0.914 0.000 0.000 0.000 3/21294 640.0 2.005 2.005 0.899 0.000 0.000 0.000 3/21294 650.0 1.975 1.975 0.885 0.000 0.000 0.000 3/21294 660.0 1.945 1.945 0.872 0.000 0.000 0.000 3/21294 670.0 1.917 1.917 0.859 0.000 0.000 0.000 3/21294 680.0 1.889 1.889 0.846 0.000 0.000 0.000 3/21294 690.0 1.862 1.862 0.834 0.000 0.000 0.000 3/21294 700.0 1.836 1.836 0.822 0.000 0.000 0.000 3/21294 710.0 1.810 1.810 0.811 0.000 0.000 0.000 3/21294 720.0 1.785 1.785 0.799 0.000 0.000 0.000 3/21294 730.0 1.761 1.761 0.788 0.000 0.000 0.000 3/21294 740.0 1.738 1.738 0.778 0.000 0.000 0.000 3/21294 750.0 1.715 1.715 0.767 0.000 0.000 0.000 3/21294 760.0 1.692 1.692 0.757 0.000 0.000 0.000 3/21294 770.0 1.671 1.671 0.748 0.000 0.000 0.000 3/21294 780.0 1.650 1.650 0.738 0.000 0.000 0.000 3/21294 790.0 1.629 1.629 0.729 0.000 0.000 0.000 3/21294 800.0 1.609 1.609 0.720 0.000 0.000 0.000 3/21294 810.0 1.589 1.589 0.711 0.000 0.000 0.000 3/21294 820.0 1.570 1.570 0.702 0.000 0.000 0.000 3/21294 830.0 1.551 1.551 0.694 0.000 0.000 0.000 3/21294 840.0 1.533 1.533 0.685 0.000 0.000 0.000 3/21294 850.0 1.515 1.515 0.677 0.000 0.000 0.000 3/21294 860.0 1.498 1.498 0.669 0.000 0.000 0.000 3/21294 870.0 1.481 1.481 0.662 0.000 0.000 0.000 3/21294 880.0 1.464 1.464 0.654 0.000 0.000 0.000 3/21294 890.0 1.448 1.448 0.647 0.000 0.000 0.000 3/21294 900.0 1.432 1.432 0.640 0.000 0.000 0.000 3/21294 910.0 1.416 1.416 0.633 0.000 0.000 0.000 3/21294 920.0 1.401 1.401 0.626 0.000 0.000 0.000 3/21294 930.0 1.386 1.386 0.619 0.000 0.000 0.000 3/21294 940.0 1.371 1.371 0.613 0.000 0.000 0.000 3/21294 950.0 1.357 1.357 0.606 0.000 0.000 0.000 3/21294 960.0 1.343 1.343 0.600 0.000 0.000 0.000 3/21294 970.0 1.329 1.329 0.594 0.000 0.000 0.000 3/21294 980.0 1.316 1.316 0.588 0.000 0.000 0.000 3/21294 990.0 1.303 1.303 0.582 0.000 0.000 0.000 3/21294 1000.0 1.290 1.290 0.576 0.000 0.000 0.000 3/21294 Thermal conductivity related properties were written into "kappa-m13137.hdf5". Summary of calculation was written in "phono3py.yaml". -------------------------[time 2026-01-08 06:26:19]------------------------- _ ___ _ __ __| | / _ \ '_ \ / _` | | __/ | | | (_| | \___|_| |_|\__,_|