----------------------------- ------- calculate fc2 ------- ----------------------------- _ _ __ | |__ ___ _ __ ___ _ __ _ _ | '_ \| '_ \ / _ \| '_ \ / _ \ | '_ \| | | | | |_) | | | | (_) | | | | (_) || |_) | |_| | | .__/|_| |_|\___/|_| |_|\___(_) .__/ \__, | |_| |_| |___/ 2.47.1 -------------------------[time 2026-01-08 05:40:19]------------------------- Compiled with OpenMP support (max 128 threads). Running in phonopy.load mode. Python version 3.14.2 Spglib version 2.6.1 Crystal structure was read from "phonopy_mlp_eval_fc2_dataset.yaml.xz". Unit of length: angstrom Settings: Supercell: [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 3.770331180000000 0.000000000000000 0.000000000000000 b 0.000000000000000 3.770331180000000 0.000000000000000 c 0.000000000000000 0.000000000000000 6.720143500000000 Atomic positions (fractional): *1 H 0.50000000000000 0.50000000000000 0.00000000000000 1.008 2 H 0.00000000000000 0.00000000000000 0.00000000000000 1.008 *3 Cl 0.50000000000000 0.00000000000000 0.65129513368234 35.453 4 Cl 0.00000000000000 0.50000000000000 0.34870486631766 35.453 *5 Ca 0.00000000000000 0.50000000000000 0.80557564653505 40.078 6 Ca 0.50000000000000 0.00000000000000 0.19442435346495 40.078 -------------------------------- unit cell --------------------------------- Lattice vectors: a 3.770331180000000 0.000000000000000 0.000000000000000 b 0.000000000000000 3.770331180000000 0.000000000000000 c 0.000000000000000 0.000000000000000 6.720143500000000 Atomic positions (fractional): *1 H 0.50000000000000 0.50000000000000 0.00000000000000 1.008 > 1 2 H 0.00000000000000 0.00000000000000 0.00000000000000 1.008 > 2 *3 Cl 0.50000000000000 0.00000000000000 0.65129513368234 35.453 > 3 4 Cl 0.00000000000000 0.50000000000000 0.34870486631766 35.453 > 4 *5 Ca 0.00000000000000 0.50000000000000 0.80557564653505 40.078 > 5 6 Ca 0.50000000000000 0.00000000000000 0.19442435346495 40.078 > 6 -------------------------------- super cell -------------------------------- Lattice vectors: a 11.310993540000000 0.000000000000000 0.000000000000000 b 0.000000000000000 11.310993540000000 0.000000000000000 c 0.000000000000000 0.000000000000000 13.440287000000000 Atomic positions (fractional): *1 H 0.16666666666667 0.16666666666667 0.00000000000000 1.008 > 1 2 H 0.50000000000000 0.16666666666667 0.00000000000000 1.008 > 1 3 H 0.83333333333333 0.16666666666667 0.00000000000000 1.008 > 1 4 H 0.16666666666667 0.50000000000000 0.00000000000000 1.008 > 1 5 H 0.50000000000000 0.50000000000000 0.00000000000000 1.008 > 1 6 H 0.83333333333333 0.50000000000000 0.00000000000000 1.008 > 1 7 H 0.16666666666667 0.83333333333333 0.00000000000000 1.008 > 1 8 H 0.50000000000000 0.83333333333333 0.00000000000000 1.008 > 1 9 H 0.83333333333333 0.83333333333333 0.00000000000000 1.008 > 1 10 H 0.16666666666667 0.16666666666667 0.50000000000000 1.008 > 1 11 H 0.50000000000000 0.16666666666667 0.50000000000000 1.008 > 1 12 H 0.83333333333333 0.16666666666667 0.50000000000000 1.008 > 1 13 H 0.16666666666667 0.50000000000000 0.50000000000000 1.008 > 1 14 H 0.50000000000000 0.50000000000000 0.50000000000000 1.008 > 1 15 H 0.83333333333333 0.50000000000000 0.50000000000000 1.008 > 1 16 H 0.16666666666667 0.83333333333333 0.50000000000000 1.008 > 1 17 H 0.50000000000000 0.83333333333333 0.50000000000000 1.008 > 1 18 H 0.83333333333333 0.83333333333333 0.50000000000000 1.008 > 1 19 H 0.00000000000000 0.00000000000000 0.00000000000000 1.008 > 2 20 H 0.33333333333333 0.00000000000000 0.00000000000000 1.008 > 2 21 H 0.66666666666667 0.00000000000000 0.00000000000000 1.008 > 2 22 H 0.00000000000000 0.33333333333333 0.00000000000000 1.008 > 2 23 H 0.33333333333333 0.33333333333333 0.00000000000000 1.008 > 2 24 H 0.66666666666667 0.33333333333333 0.00000000000000 1.008 > 2 25 H 0.00000000000000 0.66666666666667 0.00000000000000 1.008 > 2 26 H 0.33333333333333 0.66666666666667 0.00000000000000 1.008 > 2 27 H 0.66666666666667 0.66666666666667 0.00000000000000 1.008 > 2 28 H 0.00000000000000 0.00000000000000 0.50000000000000 1.008 > 2 29 H 0.33333333333333 0.00000000000000 0.50000000000000 1.008 > 2 30 H 0.66666666666667 0.00000000000000 0.50000000000000 1.008 > 2 31 H 0.00000000000000 0.33333333333333 0.50000000000000 1.008 > 2 32 H 0.33333333333333 0.33333333333333 0.50000000000000 1.008 > 2 33 H 0.66666666666667 0.33333333333333 0.50000000000000 1.008 > 2 34 H 0.00000000000000 0.66666666666667 0.50000000000000 1.008 > 2 35 H 0.33333333333333 0.66666666666667 0.50000000000000 1.008 > 2 36 H 0.66666666666667 0.66666666666667 0.50000000000000 1.008 > 2 *37 Cl 0.16666666666667 0.00000000000000 0.32564756684117 35.453 > 3 38 Cl 0.50000000000000 0.00000000000000 0.32564756684117 35.453 > 3 39 Cl 0.83333333333333 0.00000000000000 0.32564756684117 35.453 > 3 40 Cl 0.16666666666667 0.33333333333333 0.32564756684117 35.453 > 3 41 Cl 0.50000000000000 0.33333333333333 0.32564756684117 35.453 > 3 42 Cl 0.83333333333333 0.33333333333333 0.32564756684117 35.453 > 3 43 Cl 0.16666666666667 0.66666666666667 0.32564756684117 35.453 > 3 44 Cl 0.50000000000000 0.66666666666667 0.32564756684117 35.453 > 3 45 Cl 0.83333333333333 0.66666666666667 0.32564756684117 35.453 > 3 46 Cl 0.16666666666667 0.00000000000000 0.82564756684117 35.453 > 3 47 Cl 0.50000000000000 0.00000000000000 0.82564756684117 35.453 > 3 48 Cl 0.83333333333333 0.00000000000000 0.82564756684117 35.453 > 3 49 Cl 0.16666666666667 0.33333333333333 0.82564756684117 35.453 > 3 50 Cl 0.50000000000000 0.33333333333333 0.82564756684117 35.453 > 3 51 Cl 0.83333333333333 0.33333333333333 0.82564756684117 35.453 > 3 52 Cl 0.16666666666667 0.66666666666667 0.82564756684117 35.453 > 3 53 Cl 0.50000000000000 0.66666666666667 0.82564756684117 35.453 > 3 54 Cl 0.83333333333333 0.66666666666667 0.82564756684117 35.453 > 3 55 Cl 0.00000000000000 0.16666666666667 0.17435243315883 35.453 > 4 56 Cl 0.33333333333333 0.16666666666667 0.17435243315883 35.453 > 4 57 Cl 0.66666666666667 0.16666666666667 0.17435243315883 35.453 > 4 58 Cl 0.00000000000000 0.50000000000000 0.17435243315883 35.453 > 4 59 Cl 0.33333333333333 0.50000000000000 0.17435243315883 35.453 > 4 60 Cl 0.66666666666667 0.50000000000000 0.17435243315883 35.453 > 4 61 Cl 0.00000000000000 0.83333333333333 0.17435243315883 35.453 > 4 62 Cl 0.33333333333333 0.83333333333333 0.17435243315883 35.453 > 4 63 Cl 0.66666666666667 0.83333333333333 0.17435243315883 35.453 > 4 64 Cl 0.00000000000000 0.16666666666667 0.67435243315883 35.453 > 4 65 Cl 0.33333333333333 0.16666666666667 0.67435243315883 35.453 > 4 66 Cl 0.66666666666667 0.16666666666667 0.67435243315883 35.453 > 4 67 Cl 0.00000000000000 0.50000000000000 0.67435243315883 35.453 > 4 68 Cl 0.33333333333333 0.50000000000000 0.67435243315883 35.453 > 4 69 Cl 0.66666666666667 0.50000000000000 0.67435243315883 35.453 > 4 70 Cl 0.00000000000000 0.83333333333333 0.67435243315883 35.453 > 4 71 Cl 0.33333333333333 0.83333333333333 0.67435243315883 35.453 > 4 72 Cl 0.66666666666667 0.83333333333333 0.67435243315883 35.453 > 4 *73 Ca 0.00000000000000 0.16666666666667 0.40278782326752 40.078 > 5 74 Ca 0.33333333333333 0.16666666666667 0.40278782326752 40.078 > 5 75 Ca 0.66666666666667 0.16666666666667 0.40278782326752 40.078 > 5 76 Ca 0.00000000000000 0.50000000000000 0.40278782326752 40.078 > 5 77 Ca 0.33333333333333 0.50000000000000 0.40278782326752 40.078 > 5 78 Ca 0.66666666666667 0.50000000000000 0.40278782326752 40.078 > 5 79 Ca 0.00000000000000 0.83333333333333 0.40278782326752 40.078 > 5 80 Ca 0.33333333333333 0.83333333333333 0.40278782326752 40.078 > 5 81 Ca 0.66666666666667 0.83333333333333 0.40278782326752 40.078 > 5 82 Ca 0.00000000000000 0.16666666666667 0.90278782326752 40.078 > 5 83 Ca 0.33333333333333 0.16666666666667 0.90278782326752 40.078 > 5 84 Ca 0.66666666666667 0.16666666666667 0.90278782326752 40.078 > 5 85 Ca 0.00000000000000 0.50000000000000 0.90278782326752 40.078 > 5 86 Ca 0.33333333333333 0.50000000000000 0.90278782326752 40.078 > 5 87 Ca 0.66666666666667 0.50000000000000 0.90278782326752 40.078 > 5 88 Ca 0.00000000000000 0.83333333333333 0.90278782326752 40.078 > 5 89 Ca 0.33333333333333 0.83333333333333 0.90278782326752 40.078 > 5 90 Ca 0.66666666666667 0.83333333333333 0.90278782326752 40.078 > 5 91 Ca 0.16666666666667 0.00000000000000 0.09721217673248 40.078 > 6 92 Ca 0.50000000000000 0.00000000000000 0.09721217673248 40.078 > 6 93 Ca 0.83333333333333 0.00000000000000 0.09721217673248 40.078 > 6 94 Ca 0.16666666666667 0.33333333333333 0.09721217673248 40.078 > 6 95 Ca 0.50000000000000 0.33333333333333 0.09721217673248 40.078 > 6 96 Ca 0.83333333333333 0.33333333333333 0.09721217673248 40.078 > 6 97 Ca 0.16666666666667 0.66666666666667 0.09721217673248 40.078 > 6 98 Ca 0.50000000000000 0.66666666666667 0.09721217673248 40.078 > 6 99 Ca 0.83333333333333 0.66666666666667 0.09721217673248 40.078 > 6 100 Ca 0.16666666666667 0.00000000000000 0.59721217673248 40.078 > 6 101 Ca 0.50000000000000 0.00000000000000 0.59721217673248 40.078 > 6 102 Ca 0.83333333333333 0.00000000000000 0.59721217673248 40.078 > 6 103 Ca 0.16666666666667 0.33333333333333 0.59721217673248 40.078 > 6 104 Ca 0.50000000000000 0.33333333333333 0.59721217673248 40.078 > 6 105 Ca 0.83333333333333 0.33333333333333 0.59721217673248 40.078 > 6 106 Ca 0.16666666666667 0.66666666666667 0.59721217673248 40.078 > 6 107 Ca 0.50000000000000 0.66666666666667 0.59721217673248 40.078 > 6 108 Ca 0.83333333333333 0.66666666666667 0.59721217673248 40.078 > 6 ---------------------------------------------------------------------------- NAC parameters were read from "phonopy_mlp_eval_fc2_dataset.yaml.xz". --------------------------- Dielectric constant ---------------------------- 4.0095003 0.0000000 0.0000000 0.0000000 4.0095003 0.0000000 0.0000000 0.0000000 4.0163731 -------------------------- Born effective charges -------------------------- 1 H -0.9134309 0.0000000 0.0000000 0.0000000 -0.9134309 0.0000000 0.0000000 0.0000000 -0.8788350 2 H -0.9134309 0.0000000 0.0000000 0.0000000 -0.9134309 0.0000000 0.0000000 0.0000000 -0.8788350 3 Cl -1.3310515 0.0000000 0.0000000 0.0000000 -1.3310515 0.0000000 0.0000000 0.0000000 -1.2833966 4 Cl -1.3310515 0.0000000 0.0000000 0.0000000 -1.3310515 0.0000000 0.0000000 0.0000000 -1.2833966 5 Ca 2.2444823 0.0000000 0.0000000 0.0000000 2.2444823 0.0000000 0.0000000 0.0000000 2.1622316 6 Ca 2.2444823 0.0000000 0.0000000 0.0000000 2.2444823 0.0000000 0.0000000 0.0000000 2.1622316 ---------------------------------------------------------------------------- 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: 0.207 Solver: Calculate X.T @ X and X.T @ y (disp @ compr @ eigvecs).T @ (disp @ compr @ eigvecs): 0.247 --------------------------------- Symfc end -------------------------------- Max drift of force constants: 0.00000000 (xx) 0.00000000 (xx) Permutation basis: 324/324 Permutation basis: 3366/3366 Construct permutation basis matrix. Finding block diagonal structure in projector. Using scipy connected_components. Rank of projector: 256 Number of blocks in projector: 262 Finding block diagonal structure in projector. Using scipy connected_components. Number of blocks in projector (Sum rule): 4 --- Eigsh_solver_block: 1 / 4 --- Block_size: 96 Use standard eigh solver. --- Eigsh_solver_block: 2 / 4 --- Block_size: 72 Use standard eigh solver. --- Eigsh_solver_block: 3 / 4 --- Block_size: 64 Use standard eigh solver. --- Eigsh_solver_block: 4 / 4 --- Block_size: 24 Use standard eigh solver. Tree of FC basis block matrices: - (256, 250), data: False |-- (24, 24), data: True |-- (64, 61), data: True |-- (72, 72), data: True |-- (96, 93), data: True Max drift after symmetrization by symfc projector: 0.00000000 (xx) 0.00000000 (xx) Force constants are written into "force_constants.hdf5". ---------------------------------------------------------------------------- One of the following run modes may be specified for phonon calculations. - Mesh sampling (MESH, --mesh) - Q-points (QPOINTS, --qpoints) - Band structure (BAND, --band) - Animation (ANIME, --anime) - Modulation (MODULATION, --modulation) - Characters of Irreps (IRREPS, --irreps) - Create displacements (CREATE_DISPLACEMENTS, -d) ---------------------------------------------------------------------------- Summary of calculation was written in "phonopy.yaml". -------------------------[time 2026-01-08 05:40:23]------------------------- _ ___ _ __ __| | / _ \ '_ \ / _` | | __/ | | | (_| | \___|_| |_|\__,_| ---------------------------- ------ calculate fc3 ------- ---------------------------- _ _____ _ __ | |__ ___ _ __ ___|___ / _ __ _ _ | '_ \| '_ \ / _ \| '_ \ / _ \ |_ \| '_ \| | | | | |_) | | | | (_) | | | | (_) |__) | |_) | |_| | | .__/|_| |_|\___/|_| |_|\___/____/| .__/ \__, | |_| |_| |___/ 3.23.0 -------------------------[time 2026-01-08 05:40:24]------------------------- 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 3.770331180000000 0.000000000000000 0.000000000000000 b 0.000000000000000 3.770331180000000 0.000000000000000 c 0.000000000000000 0.000000000000000 6.720143500000000 Atomic positions (fractional): 1 H 0.50000000000000 0.50000000000000 0.00000000000000 1.008 2 H 0.00000000000000 0.00000000000000 0.00000000000000 1.008 3 Cl 0.50000000000000 0.00000000000000 0.65129513368234 35.453 4 Cl 0.00000000000000 0.50000000000000 0.34870486631766 35.453 5 Ca 0.00000000000000 0.50000000000000 0.80557564653505 40.078 6 Ca 0.50000000000000 0.00000000000000 0.19442435346495 40.078 -------------------------------- supercell --------------------------------- Lattice vectors: a 11.310993540000000 0.000000000000000 0.000000000000000 b 0.000000000000000 11.310993540000000 0.000000000000000 c 0.000000000000000 0.000000000000000 13.440287000000000 Atomic positions (fractional): 1 H 0.16666666666667 0.16666666666667 0.00000000000000 1.008 > 1 2 H 0.50000000000000 0.16666666666667 0.00000000000000 1.008 > 1 3 H 0.83333333333333 0.16666666666667 0.00000000000000 1.008 > 1 4 H 0.16666666666667 0.50000000000000 0.00000000000000 1.008 > 1 5 H 0.50000000000000 0.50000000000000 0.00000000000000 1.008 > 1 6 H 0.83333333333333 0.50000000000000 0.00000000000000 1.008 > 1 7 H 0.16666666666667 0.83333333333333 0.00000000000000 1.008 > 1 8 H 0.50000000000000 0.83333333333333 0.00000000000000 1.008 > 1 9 H 0.83333333333333 0.83333333333333 0.00000000000000 1.008 > 1 10 H 0.16666666666667 0.16666666666667 0.50000000000000 1.008 > 1 11 H 0.50000000000000 0.16666666666667 0.50000000000000 1.008 > 1 12 H 0.83333333333333 0.16666666666667 0.50000000000000 1.008 > 1 13 H 0.16666666666667 0.50000000000000 0.50000000000000 1.008 > 1 14 H 0.50000000000000 0.50000000000000 0.50000000000000 1.008 > 1 15 H 0.83333333333333 0.50000000000000 0.50000000000000 1.008 > 1 16 H 0.16666666666667 0.83333333333333 0.50000000000000 1.008 > 1 17 H 0.50000000000000 0.83333333333333 0.50000000000000 1.008 > 1 18 H 0.83333333333333 0.83333333333333 0.50000000000000 1.008 > 1 19 H 0.00000000000000 0.00000000000000 0.00000000000000 1.008 > 19 20 H 0.33333333333333 0.00000000000000 0.00000000000000 1.008 > 19 21 H 0.66666666666667 0.00000000000000 0.00000000000000 1.008 > 19 22 H 0.00000000000000 0.33333333333333 0.00000000000000 1.008 > 19 23 H 0.33333333333333 0.33333333333333 0.00000000000000 1.008 > 19 24 H 0.66666666666667 0.33333333333333 0.00000000000000 1.008 > 19 25 H 0.00000000000000 0.66666666666667 0.00000000000000 1.008 > 19 26 H 0.33333333333333 0.66666666666667 0.00000000000000 1.008 > 19 27 H 0.66666666666667 0.66666666666667 0.00000000000000 1.008 > 19 28 H 0.00000000000000 0.00000000000000 0.50000000000000 1.008 > 19 29 H 0.33333333333333 0.00000000000000 0.50000000000000 1.008 > 19 30 H 0.66666666666667 0.00000000000000 0.50000000000000 1.008 > 19 31 H 0.00000000000000 0.33333333333333 0.50000000000000 1.008 > 19 32 H 0.33333333333333 0.33333333333333 0.50000000000000 1.008 > 19 33 H 0.66666666666667 0.33333333333333 0.50000000000000 1.008 > 19 34 H 0.00000000000000 0.66666666666667 0.50000000000000 1.008 > 19 35 H 0.33333333333333 0.66666666666667 0.50000000000000 1.008 > 19 36 H 0.66666666666667 0.66666666666667 0.50000000000000 1.008 > 19 37 Cl 0.16666666666667 0.00000000000000 0.32564756684117 35.453 > 37 38 Cl 0.50000000000000 0.00000000000000 0.32564756684117 35.453 > 37 39 Cl 0.83333333333333 0.00000000000000 0.32564756684117 35.453 > 37 40 Cl 0.16666666666667 0.33333333333333 0.32564756684117 35.453 > 37 41 Cl 0.50000000000000 0.33333333333333 0.32564756684117 35.453 > 37 42 Cl 0.83333333333333 0.33333333333333 0.32564756684117 35.453 > 37 43 Cl 0.16666666666667 0.66666666666667 0.32564756684117 35.453 > 37 44 Cl 0.50000000000000 0.66666666666667 0.32564756684117 35.453 > 37 45 Cl 0.83333333333333 0.66666666666667 0.32564756684117 35.453 > 37 46 Cl 0.16666666666667 0.00000000000000 0.82564756684117 35.453 > 37 47 Cl 0.50000000000000 0.00000000000000 0.82564756684117 35.453 > 37 48 Cl 0.83333333333333 0.00000000000000 0.82564756684117 35.453 > 37 49 Cl 0.16666666666667 0.33333333333333 0.82564756684117 35.453 > 37 50 Cl 0.50000000000000 0.33333333333333 0.82564756684117 35.453 > 37 51 Cl 0.83333333333333 0.33333333333333 0.82564756684117 35.453 > 37 52 Cl 0.16666666666667 0.66666666666667 0.82564756684117 35.453 > 37 53 Cl 0.50000000000000 0.66666666666667 0.82564756684117 35.453 > 37 54 Cl 0.83333333333333 0.66666666666667 0.82564756684117 35.453 > 37 55 Cl 0.00000000000000 0.16666666666667 0.17435243315883 35.453 > 55 56 Cl 0.33333333333333 0.16666666666667 0.17435243315883 35.453 > 55 57 Cl 0.66666666666667 0.16666666666667 0.17435243315883 35.453 > 55 58 Cl 0.00000000000000 0.50000000000000 0.17435243315883 35.453 > 55 59 Cl 0.33333333333333 0.50000000000000 0.17435243315883 35.453 > 55 60 Cl 0.66666666666667 0.50000000000000 0.17435243315883 35.453 > 55 61 Cl 0.00000000000000 0.83333333333333 0.17435243315883 35.453 > 55 62 Cl 0.33333333333333 0.83333333333333 0.17435243315883 35.453 > 55 63 Cl 0.66666666666667 0.83333333333333 0.17435243315883 35.453 > 55 64 Cl 0.00000000000000 0.16666666666667 0.67435243315883 35.453 > 55 65 Cl 0.33333333333333 0.16666666666667 0.67435243315883 35.453 > 55 66 Cl 0.66666666666667 0.16666666666667 0.67435243315883 35.453 > 55 67 Cl 0.00000000000000 0.50000000000000 0.67435243315883 35.453 > 55 68 Cl 0.33333333333333 0.50000000000000 0.67435243315883 35.453 > 55 69 Cl 0.66666666666667 0.50000000000000 0.67435243315883 35.453 > 55 70 Cl 0.00000000000000 0.83333333333333 0.67435243315883 35.453 > 55 71 Cl 0.33333333333333 0.83333333333333 0.67435243315883 35.453 > 55 72 Cl 0.66666666666667 0.83333333333333 0.67435243315883 35.453 > 55 73 Ca 0.00000000000000 0.16666666666667 0.40278782326752 40.078 > 73 74 Ca 0.33333333333333 0.16666666666667 0.40278782326752 40.078 > 73 75 Ca 0.66666666666667 0.16666666666667 0.40278782326752 40.078 > 73 76 Ca 0.00000000000000 0.50000000000000 0.40278782326752 40.078 > 73 77 Ca 0.33333333333333 0.50000000000000 0.40278782326752 40.078 > 73 78 Ca 0.66666666666667 0.50000000000000 0.40278782326752 40.078 > 73 79 Ca 0.00000000000000 0.83333333333333 0.40278782326752 40.078 > 73 80 Ca 0.33333333333333 0.83333333333333 0.40278782326752 40.078 > 73 81 Ca 0.66666666666667 0.83333333333333 0.40278782326752 40.078 > 73 82 Ca 0.00000000000000 0.16666666666667 0.90278782326752 40.078 > 73 83 Ca 0.33333333333333 0.16666666666667 0.90278782326752 40.078 > 73 84 Ca 0.66666666666667 0.16666666666667 0.90278782326752 40.078 > 73 85 Ca 0.00000000000000 0.50000000000000 0.90278782326752 40.078 > 73 86 Ca 0.33333333333333 0.50000000000000 0.90278782326752 40.078 > 73 87 Ca 0.66666666666667 0.50000000000000 0.90278782326752 40.078 > 73 88 Ca 0.00000000000000 0.83333333333333 0.90278782326752 40.078 > 73 89 Ca 0.33333333333333 0.83333333333333 0.90278782326752 40.078 > 73 90 Ca 0.66666666666667 0.83333333333333 0.90278782326752 40.078 > 73 91 Ca 0.16666666666667 0.00000000000000 0.09721217673248 40.078 > 91 92 Ca 0.50000000000000 0.00000000000000 0.09721217673248 40.078 > 91 93 Ca 0.83333333333333 0.00000000000000 0.09721217673248 40.078 > 91 94 Ca 0.16666666666667 0.33333333333333 0.09721217673248 40.078 > 91 95 Ca 0.50000000000000 0.33333333333333 0.09721217673248 40.078 > 91 96 Ca 0.83333333333333 0.33333333333333 0.09721217673248 40.078 > 91 97 Ca 0.16666666666667 0.66666666666667 0.09721217673248 40.078 > 91 98 Ca 0.50000000000000 0.66666666666667 0.09721217673248 40.078 > 91 99 Ca 0.83333333333333 0.66666666666667 0.09721217673248 40.078 > 91 100 Ca 0.16666666666667 0.00000000000000 0.59721217673248 40.078 > 91 101 Ca 0.50000000000000 0.00000000000000 0.59721217673248 40.078 > 91 102 Ca 0.83333333333333 0.00000000000000 0.59721217673248 40.078 > 91 103 Ca 0.16666666666667 0.33333333333333 0.59721217673248 40.078 > 91 104 Ca 0.50000000000000 0.33333333333333 0.59721217673248 40.078 > 91 105 Ca 0.83333333333333 0.33333333333333 0.59721217673248 40.078 > 91 106 Ca 0.16666666666667 0.66666666666667 0.59721217673248 40.078 > 91 107 Ca 0.50000000000000 0.66666666666667 0.59721217673248 40.078 > 91 108 Ca 0.83333333333333 0.66666666666667 0.59721217673248 40.078 > 91 ---------------------------------------------------------------------------- NAC parameters were read from "phono3py_mlp_eval_fc3_disp.yaml.xz". --------------------------- Dielectric constant ---------------------------- 4.0095003 0.0000000 0.0000000 0.0000000 4.0095003 0.0000000 0.0000000 0.0000000 4.0163731 -------------------------- Born effective charges -------------------------- 1 H -0.9134309 0.0000000 0.0000000 0.0000000 -0.9134309 0.0000000 0.0000000 0.0000000 -0.8788350 2 H -0.9134309 0.0000000 0.0000000 0.0000000 -0.9134309 0.0000000 0.0000000 0.0000000 -0.8788350 3 Cl -1.3310515 0.0000000 0.0000000 0.0000000 -1.3310515 0.0000000 0.0000000 0.0000000 -1.2833966 4 Cl -1.3310515 0.0000000 0.0000000 0.0000000 -1.3310515 0.0000000 0.0000000 0.0000000 -1.2833966 5 Ca 2.2444823 0.0000000 0.0000000 0.0000000 2.2444823 0.0000000 0.0000000 0.0000000 2.1622316 6 Ca 2.2444823 0.0000000 0.0000000 0.0000000 2.2444823 0.0000000 0.0000000 0.0000000 2.1622316 ---------------------------------------------------------------------------- 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 05:40:29]------------------------- _ ___ _ __ __| | / _ \ '_ \ / _` | | __/ | | | (_| | \___|_| |_|\__,_| ---------------------------- ------ calculate LTC ------- ---------------------------- _ _____ _ __ | |__ ___ _ __ ___|___ / _ __ _ _ | '_ \| '_ \ / _ \| '_ \ / _ \ |_ \| '_ \| | | | | |_) | | | | (_) | | | | (_) |__) | |_) | |_| | | .__/|_| |_|\___/|_| |_|\___/____/| .__/ \__, | |_| |_| |___/ 3.23.0 -------------------------[time 2026-01-08 05:40:29]------------------------- Compiled with OpenMP support (max 128 threads). Running in phono3py.load mode. Python version 3.14.2 Spglib version 2.6.1 ----------------------------- General settings ----------------------------- Run mode: conductivity-RTA HDF5 data compression filter: gzip Crystal structure was read from "phono3py.yaml". Supercell (dim): [3 3 2] Primitive matrix: [1. 0. 0.] [0. 1. 0.] [0. 0. 1.] Spacegroup: P4/nmm (129) ------------------------------ primitive cell ------------------------------ Lattice vectors: a 3.770331180000000 0.000000000000000 0.000000000000000 b 0.000000000000000 3.770331180000000 0.000000000000000 c 0.000000000000000 0.000000000000000 6.720143500000000 Atomic positions (fractional): 1 H 0.50000000000000 0.50000000000000 0.00000000000000 1.008 2 H 0.00000000000000 0.00000000000000 0.00000000000000 1.008 3 Cl 0.50000000000000 0.00000000000000 0.65129513368234 35.453 4 Cl 0.00000000000000 0.50000000000000 0.34870486631766 35.453 5 Ca 0.00000000000000 0.50000000000000 0.80557564653505 40.078 6 Ca 0.50000000000000 0.00000000000000 0.19442435346495 40.078 -------------------------------- supercell --------------------------------- Lattice vectors: a 11.310993540000000 0.000000000000000 0.000000000000000 b 0.000000000000000 11.310993540000000 0.000000000000000 c 0.000000000000000 0.000000000000000 13.440287000000000 Atomic positions (fractional): 1 H 0.16666666666667 0.16666666666667 0.00000000000000 1.008 > 1 2 H 0.50000000000000 0.16666666666667 0.00000000000000 1.008 > 1 3 H 0.83333333333333 0.16666666666667 0.00000000000000 1.008 > 1 4 H 0.16666666666667 0.50000000000000 0.00000000000000 1.008 > 1 5 H 0.50000000000000 0.50000000000000 0.00000000000000 1.008 > 1 6 H 0.83333333333333 0.50000000000000 0.00000000000000 1.008 > 1 7 H 0.16666666666667 0.83333333333333 0.00000000000000 1.008 > 1 8 H 0.50000000000000 0.83333333333333 0.00000000000000 1.008 > 1 9 H 0.83333333333333 0.83333333333333 0.00000000000000 1.008 > 1 10 H 0.16666666666667 0.16666666666667 0.50000000000000 1.008 > 1 11 H 0.50000000000000 0.16666666666667 0.50000000000000 1.008 > 1 12 H 0.83333333333333 0.16666666666667 0.50000000000000 1.008 > 1 13 H 0.16666666666667 0.50000000000000 0.50000000000000 1.008 > 1 14 H 0.50000000000000 0.50000000000000 0.50000000000000 1.008 > 1 15 H 0.83333333333333 0.50000000000000 0.50000000000000 1.008 > 1 16 H 0.16666666666667 0.83333333333333 0.50000000000000 1.008 > 1 17 H 0.50000000000000 0.83333333333333 0.50000000000000 1.008 > 1 18 H 0.83333333333333 0.83333333333333 0.50000000000000 1.008 > 1 19 H 0.00000000000000 0.00000000000000 0.00000000000000 1.008 > 19 20 H 0.33333333333333 0.00000000000000 0.00000000000000 1.008 > 19 21 H 0.66666666666667 0.00000000000000 0.00000000000000 1.008 > 19 22 H 0.00000000000000 0.33333333333333 0.00000000000000 1.008 > 19 23 H 0.33333333333333 0.33333333333333 0.00000000000000 1.008 > 19 24 H 0.66666666666667 0.33333333333333 0.00000000000000 1.008 > 19 25 H 0.00000000000000 0.66666666666667 0.00000000000000 1.008 > 19 26 H 0.33333333333333 0.66666666666667 0.00000000000000 1.008 > 19 27 H 0.66666666666667 0.66666666666667 0.00000000000000 1.008 > 19 28 H 0.00000000000000 0.00000000000000 0.50000000000000 1.008 > 19 29 H 0.33333333333333 0.00000000000000 0.50000000000000 1.008 > 19 30 H 0.66666666666667 0.00000000000000 0.50000000000000 1.008 > 19 31 H 0.00000000000000 0.33333333333333 0.50000000000000 1.008 > 19 32 H 0.33333333333333 0.33333333333333 0.50000000000000 1.008 > 19 33 H 0.66666666666667 0.33333333333333 0.50000000000000 1.008 > 19 34 H 0.00000000000000 0.66666666666667 0.50000000000000 1.008 > 19 35 H 0.33333333333333 0.66666666666667 0.50000000000000 1.008 > 19 36 H 0.66666666666667 0.66666666666667 0.50000000000000 1.008 > 19 37 Cl 0.16666666666667 0.00000000000000 0.32564756684117 35.453 > 37 38 Cl 0.50000000000000 0.00000000000000 0.32564756684117 35.453 > 37 39 Cl 0.83333333333333 0.00000000000000 0.32564756684117 35.453 > 37 40 Cl 0.16666666666667 0.33333333333333 0.32564756684117 35.453 > 37 41 Cl 0.50000000000000 0.33333333333333 0.32564756684117 35.453 > 37 42 Cl 0.83333333333333 0.33333333333333 0.32564756684117 35.453 > 37 43 Cl 0.16666666666667 0.66666666666667 0.32564756684117 35.453 > 37 44 Cl 0.50000000000000 0.66666666666667 0.32564756684117 35.453 > 37 45 Cl 0.83333333333333 0.66666666666667 0.32564756684117 35.453 > 37 46 Cl 0.16666666666667 0.00000000000000 0.82564756684117 35.453 > 37 47 Cl 0.50000000000000 0.00000000000000 0.82564756684117 35.453 > 37 48 Cl 0.83333333333333 0.00000000000000 0.82564756684117 35.453 > 37 49 Cl 0.16666666666667 0.33333333333333 0.82564756684117 35.453 > 37 50 Cl 0.50000000000000 0.33333333333333 0.82564756684117 35.453 > 37 51 Cl 0.83333333333333 0.33333333333333 0.82564756684117 35.453 > 37 52 Cl 0.16666666666667 0.66666666666667 0.82564756684117 35.453 > 37 53 Cl 0.50000000000000 0.66666666666667 0.82564756684117 35.453 > 37 54 Cl 0.83333333333333 0.66666666666667 0.82564756684117 35.453 > 37 55 Cl 0.00000000000000 0.16666666666667 0.17435243315883 35.453 > 55 56 Cl 0.33333333333333 0.16666666666667 0.17435243315883 35.453 > 55 57 Cl 0.66666666666667 0.16666666666667 0.17435243315883 35.453 > 55 58 Cl 0.00000000000000 0.50000000000000 0.17435243315883 35.453 > 55 59 Cl 0.33333333333333 0.50000000000000 0.17435243315883 35.453 > 55 60 Cl 0.66666666666667 0.50000000000000 0.17435243315883 35.453 > 55 61 Cl 0.00000000000000 0.83333333333333 0.17435243315883 35.453 > 55 62 Cl 0.33333333333333 0.83333333333333 0.17435243315883 35.453 > 55 63 Cl 0.66666666666667 0.83333333333333 0.17435243315883 35.453 > 55 64 Cl 0.00000000000000 0.16666666666667 0.67435243315883 35.453 > 55 65 Cl 0.33333333333333 0.16666666666667 0.67435243315883 35.453 > 55 66 Cl 0.66666666666667 0.16666666666667 0.67435243315883 35.453 > 55 67 Cl 0.00000000000000 0.50000000000000 0.67435243315883 35.453 > 55 68 Cl 0.33333333333333 0.50000000000000 0.67435243315883 35.453 > 55 69 Cl 0.66666666666667 0.50000000000000 0.67435243315883 35.453 > 55 70 Cl 0.00000000000000 0.83333333333333 0.67435243315883 35.453 > 55 71 Cl 0.33333333333333 0.83333333333333 0.67435243315883 35.453 > 55 72 Cl 0.66666666666667 0.83333333333333 0.67435243315883 35.453 > 55 73 Ca 0.00000000000000 0.16666666666667 0.40278782326752 40.078 > 73 74 Ca 0.33333333333333 0.16666666666667 0.40278782326752 40.078 > 73 75 Ca 0.66666666666667 0.16666666666667 0.40278782326752 40.078 > 73 76 Ca 0.00000000000000 0.50000000000000 0.40278782326752 40.078 > 73 77 Ca 0.33333333333333 0.50000000000000 0.40278782326752 40.078 > 73 78 Ca 0.66666666666667 0.50000000000000 0.40278782326752 40.078 > 73 79 Ca 0.00000000000000 0.83333333333333 0.40278782326752 40.078 > 73 80 Ca 0.33333333333333 0.83333333333333 0.40278782326752 40.078 > 73 81 Ca 0.66666666666667 0.83333333333333 0.40278782326752 40.078 > 73 82 Ca 0.00000000000000 0.16666666666667 0.90278782326752 40.078 > 73 83 Ca 0.33333333333333 0.16666666666667 0.90278782326752 40.078 > 73 84 Ca 0.66666666666667 0.16666666666667 0.90278782326752 40.078 > 73 85 Ca 0.00000000000000 0.50000000000000 0.90278782326752 40.078 > 73 86 Ca 0.33333333333333 0.50000000000000 0.90278782326752 40.078 > 73 87 Ca 0.66666666666667 0.50000000000000 0.90278782326752 40.078 > 73 88 Ca 0.00000000000000 0.83333333333333 0.90278782326752 40.078 > 73 89 Ca 0.33333333333333 0.83333333333333 0.90278782326752 40.078 > 73 90 Ca 0.66666666666667 0.83333333333333 0.90278782326752 40.078 > 73 91 Ca 0.16666666666667 0.00000000000000 0.09721217673248 40.078 > 91 92 Ca 0.50000000000000 0.00000000000000 0.09721217673248 40.078 > 91 93 Ca 0.83333333333333 0.00000000000000 0.09721217673248 40.078 > 91 94 Ca 0.16666666666667 0.33333333333333 0.09721217673248 40.078 > 91 95 Ca 0.50000000000000 0.33333333333333 0.09721217673248 40.078 > 91 96 Ca 0.83333333333333 0.33333333333333 0.09721217673248 40.078 > 91 97 Ca 0.16666666666667 0.66666666666667 0.09721217673248 40.078 > 91 98 Ca 0.50000000000000 0.66666666666667 0.09721217673248 40.078 > 91 99 Ca 0.83333333333333 0.66666666666667 0.09721217673248 40.078 > 91 100 Ca 0.16666666666667 0.00000000000000 0.59721217673248 40.078 > 91 101 Ca 0.50000000000000 0.00000000000000 0.59721217673248 40.078 > 91 102 Ca 0.83333333333333 0.00000000000000 0.59721217673248 40.078 > 91 103 Ca 0.16666666666667 0.33333333333333 0.59721217673248 40.078 > 91 104 Ca 0.50000000000000 0.33333333333333 0.59721217673248 40.078 > 91 105 Ca 0.83333333333333 0.33333333333333 0.59721217673248 40.078 > 91 106 Ca 0.16666666666667 0.66666666666667 0.59721217673248 40.078 > 91 107 Ca 0.50000000000000 0.66666666666667 0.59721217673248 40.078 > 91 108 Ca 0.83333333333333 0.66666666666667 0.59721217673248 40.078 > 91 ---------------------------------------------------------------------------- NAC parameters were read from "phono3py.yaml". --------------------------- Dielectric constant ---------------------------- 4.0095003 0.0000000 0.0000000 0.0000000 4.0095003 0.0000000 0.0000000 0.0000000 4.0163731 -------------------------- Born effective charges -------------------------- 1 H -0.9134309 0.0000000 0.0000000 0.0000000 -0.9134309 0.0000000 0.0000000 0.0000000 -0.8788350 2 H -0.9134309 0.0000000 0.0000000 0.0000000 -0.9134309 0.0000000 0.0000000 0.0000000 -0.8788350 3 Cl -1.3310515 0.0000000 0.0000000 0.0000000 -1.3310515 0.0000000 0.0000000 0.0000000 -1.2833966 4 Cl -1.3310515 0.0000000 0.0000000 0.0000000 -1.3310515 0.0000000 0.0000000 0.0000000 -1.2833966 5 Ca 2.2444823 0.0000000 0.0000000 0.0000000 2.2444823 0.0000000 0.0000000 0.0000000 2.1622316 6 Ca 2.2444823 0.0000000 0.0000000 0.0000000 2.2444823 0.0000000 0.0000000 0.0000000 2.1622316 ---------------------------------------------------------------------------- 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: 0.91, Number of G-points: 297, Lambda: 0.19 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: 1.15e-04 1.15e-04 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 4.219 ( 0.000 0.000 0.000) 0.000 4.219 ( 0.000 0.000 0.000) 0.000 4.533 ( 0.000 0.000 0.000) 0.000 4.926 ( 0.000 0.000 0.000) 0.000 5.289 ( 0.000 0.000 -0.000) 0.000 5.289 ( 0.000 0.000 0.000) 0.000 6.269 ( 0.000 0.000 0.000) 0.000 6.269 ( 0.000 0.000 0.000) 0.000 7.305 ( 0.000 -0.000 -0.000) 0.000 25.180 ( -0.000 0.000 -0.000) 0.000 25.180 ( 0.000 0.000 0.000) 0.000 28.294 ( -0.000 0.000 -0.000) 0.000 28.783 ( -0.000 0.000 0.000) 0.000 28.783 ( 0.000 -0.000 0.000) 0.000 30.832 ( -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: 1.15e-04 1.15e-04 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| 0.744 ( 36.750 0.000 0.000) 36.750 0.770 ( 37.546 0.000 0.000) 37.546 1.251 ( 60.173 0.000 0.000) 60.173 4.084 ( -8.843 0.000 0.000) 8.843 4.243 ( 2.352 0.000 0.000) 2.352 4.789 ( 20.128 0.000 0.000) 20.128 4.844 ( -7.653 0.000 0.000) 7.653 5.286 ( -0.322 0.000 0.000) 0.322 6.225 ( -4.309 0.000 0.000) 4.309 6.307 ( 3.613 0.000 0.000) 3.613 6.970 ( 6.368 0.000 0.000) 6.368 7.233 ( -6.780 0.000 0.000) 6.780 25.241 ( 5.888 0.000 0.000) 5.888 28.290 ( -0.336 0.000 0.000) 0.336 28.738 ( -4.392 0.000 0.000) 4.392 28.784 ( 0.027 0.000 0.000) 0.027 29.090 ( 0.069 0.000 0.000) 0.069 30.749 ( -7.959 0.000 0.000) 7.959 ======================= Grid point 2 (3/112) ======================= q-point: ( 0.15 0.00 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.15e-04 1.15e-04 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| 1.500 ( 37.204 0.000 0.000) 37.204 1.528 ( 36.616 0.000 0.000) 36.616 2.431 ( 54.774 0.000 0.000) 54.774 3.909 ( -8.171 0.000 0.000) 8.171 4.313 ( 4.468 0.000 0.000) 4.468 4.641 ( -11.485 0.000 0.000) 11.485 5.263 ( 24.923 0.000 0.000) 24.923 5.274 ( -0.918 0.000 0.000) 0.918 6.094 ( -8.579 0.000 0.000) 8.579 6.416 ( 7.145 0.000 0.000) 7.145 6.991 ( -11.974 0.000 0.000) 11.974 7.178 ( 8.639 0.000 0.000) 8.639 25.417 ( 11.296 0.000 0.000) 11.296 28.285 ( -0.119 0.000 0.000) 0.119 28.605 ( -8.634 0.000 0.000) 8.634 28.780 ( -0.546 0.000 0.000) 0.546 29.088 ( -0.331 0.000 0.000) 0.331 30.522 ( -13.837 0.000 0.000) 13.837 ======================= Grid point 3 (4/112) ======================= q-point: ( 0.23 0.00 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.15e-04 1.15e-04 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| 2.253 ( 36.320 0.000 0.000) 36.320 2.260 ( 35.109 0.000 0.000) 35.109 3.442 ( 42.086 0.000 0.000) 42.086 3.757 ( -6.373 0.000 0.000) 6.373 4.421 ( -7.688 0.000 0.000) 7.688 4.422 ( 6.133 0.000 0.000) 6.133 5.246 ( -1.926 0.000 0.000) 1.926 5.739 ( 19.876 0.000 0.000) 19.876 5.876 ( -12.765 0.000 0.000) 12.765 6.612 ( 12.717 0.000 0.000) 12.717 6.663 ( -19.050 0.000 0.000) 19.050 7.390 ( 10.728 0.000 0.000) 10.728 25.695 ( 15.801 0.000 0.000) 15.801 28.291 ( 0.843 0.000 0.000) 0.843 28.388 ( -12.571 0.000 0.000) 12.571 28.756 ( -1.823 0.000 0.000) 1.823 29.075 ( -0.867 0.000 0.000) 0.867 30.206 ( -16.546 0.000 0.000) 16.546 ======================= Grid point 4 (5/112) ======================= q-point: ( 0.31 0.00 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.15e-04 1.15e-04 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| 2.953 ( 30.614 0.000 0.000) 30.614 2.957 ( 33.073 0.000 0.000) 33.073 3.679 ( 0.403 0.000 0.000) 0.403 3.876 ( -1.993 0.000 0.000) 1.993 4.559 ( 7.180 0.000 0.000) 7.180 4.599 ( 27.606 0.000 0.000) 27.606 5.193 ( -3.290 0.000 0.000) 3.290 5.574 ( -16.820 0.000 0.000) 16.820 6.021 ( 7.660 0.000 0.000) 7.660 6.229 ( -23.314 0.000 0.000) 23.314 6.942 ( 18.735 0.000 0.000) 18.735 7.592 ( 8.622 0.000 0.000) 8.622 26.053 ( 19.089 0.000 0.000) 19.089 28.095 ( -16.029 0.000 0.000) 16.029 28.322 ( 2.273 0.000 0.000) 2.273 28.704 ( -3.247 0.000 0.000) 3.247 29.058 ( -0.525 0.000 0.000) 0.525 29.867 ( -16.291 0.000 0.000) 16.291 ======================= Grid point 5 (6/112) ======================= q-point: ( 0.38 0.00 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.15e-04 1.15e-04 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| 3.350 ( 7.230 0.000 0.000) 7.230 3.607 ( 30.559 0.000 0.000) 30.559 3.718 ( -9.394 0.000 0.000) 9.394 3.931 ( 25.388 0.000 0.000) 25.388 4.710 ( 7.514 0.000 0.000) 7.514 5.111 ( -4.801 0.000 0.000) 4.801 5.191 ( -20.684 0.000 0.000) 20.684 5.195 ( 26.772 0.000 0.000) 26.772 5.719 ( -26.334 0.000 0.000) 26.334 6.074 ( -1.961 0.000 0.000) 1.961 7.320 ( 17.124 0.000 0.000) 17.124 7.725 ( 4.035 0.000 0.000) 4.035 26.465 ( 20.994 0.000 0.000) 20.994 27.738 ( -18.813 0.000 0.000) 18.813 28.382 ( 3.497 0.000 0.000) 3.497 28.628 ( -4.065 0.000 0.000) 4.065 29.066 ( 1.682 0.000 0.000) 1.682 29.555 ( -13.992 0.000 0.000) 13.992 ======================= Grid point 6 (7/112) ======================= q-point: ( 0.46 0.00 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.15e-04 1.15e-04 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| 3.435 ( 3.923 0.000 0.000) 3.923 3.546 ( -7.046 0.000 0.000) 7.046 4.201 ( 27.618 0.000 0.000) 27.618 4.530 ( 30.667 0.000 0.000) 30.667 4.731 ( -24.239 0.000 0.000) 24.239 4.862 ( 7.079 0.000 0.000) 7.079 4.998 ( -6.176 0.000 0.000) 6.176 5.143 ( -28.941 0.000 0.000) 28.941 5.666 ( 18.107 0.000 0.000) 18.107 5.952 ( -9.926 0.000 0.000) 9.926 7.607 ( 10.507 0.000 0.000) 10.507 7.741 ( -2.716 0.000 0.000) 2.716 26.901 ( 21.498 0.000 0.000) 21.498 27.333 ( -20.709 0.000 0.000) 20.709 28.460 ( 4.013 0.000 0.000) 4.013 28.543 ( -4.160 0.000 0.000) 4.160 29.140 ( 5.779 0.000 0.000) 5.779 29.305 ( -10.330 0.000 0.000) 10.330 ======================= Grid point 14 (8/112) ======================= q-point: ( 0.08 0.08 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.15e-04 1.15e-04 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| 1.051 ( 25.790 25.790 0.000) 36.472 1.059 ( 25.280 25.280 0.000) 35.752 1.768 ( 41.903 41.903 0.000) 59.260 3.972 ( -6.875 -6.875 0.000) 9.723 4.368 ( 7.035 7.035 0.000) 9.949 4.771 ( -6.801 -6.801 0.000) 9.618 4.915 ( 12.880 12.880 0.000) 18.214 5.323 ( 1.571 1.571 0.000) 2.222 6.219 ( -2.396 -2.396 0.000) 3.388 6.308 ( 1.905 1.905 0.000) 2.694 7.008 ( 3.698 3.698 0.000) 5.230 7.167 ( -5.859 -5.859 0.000) 8.286 25.150 ( -1.364 -1.364 0.000) 1.929 28.288 ( -0.329 -0.329 0.000) 0.466 28.614 ( -8.255 -8.255 0.000) 11.674 28.861 ( 3.637 3.637 0.000) 5.144 29.214 ( 5.945 5.945 0.000) 8.407 30.670 ( -7.512 -7.512 0.000) 10.623 ======================= Grid point 15 (9/112) ======================= q-point: ( 0.15 0.08 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.15e-04 1.15e-04 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| 1.665 ( 32.161 13.182 0.000) 34.758 1.666 ( 32.898 15.502 0.000) 36.368 2.714 ( 47.694 25.621 0.000) 54.140 3.839 ( -6.086 -4.932 0.000) 7.834 4.479 ( 4.420 13.426 0.000) 14.135 4.588 ( -10.425 -4.939 0.000) 11.536 5.288 ( 21.753 2.842 0.000) 21.938 5.332 ( -0.554 4.374 0.000) 4.408 6.108 ( -7.893 0.943 0.000) 7.949 6.404 ( 6.955 -0.742 0.000) 6.995 6.929 ( -12.593 -6.142 0.000) 14.011 7.180 ( 7.948 0.702 0.000) 7.978 25.237 ( 8.838 -12.204 0.000) 15.068 28.280 ( -0.276 -0.471 0.000) 0.546 28.416 ( -11.155 -13.235 0.000) 17.309 28.913 ( 1.406 7.791 0.000) 7.917 29.284 ( 1.576 14.558 0.000) 14.643 30.457 ( -12.888 -6.112 0.000) 14.264 ======================= Grid point 16 (10/112) ======================= q-point: ( 0.23 0.08 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.15e-04 1.15e-04 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| 2.331 ( 32.584 6.917 0.000) 33.310 2.353 ( 33.731 9.514 0.000) 35.048 3.620 ( 37.874 16.468 0.000) 41.299 3.727 ( -4.640 -2.337 0.000) 5.195 4.393 ( -6.034 -2.600 0.000) 6.571 4.570 ( 4.709 13.266 0.000) 14.077 5.306 ( -1.929 5.199 0.000) 5.546 5.701 ( 14.028 -3.266 0.000) 14.403 5.924 ( -7.466 4.096 0.000) 8.515 6.596 ( 12.303 -1.484 0.000) 12.392 6.606 ( -18.507 -5.482 0.000) 19.302 7.365 ( 9.383 -2.237 0.000) 9.646 25.481 ( 14.646 -17.114 0.000) 22.526 28.158 ( -14.080 -17.196 0.000) 22.225 28.282 ( 0.571 -0.862 0.000) 1.034 28.914 ( -1.421 10.034 0.000) 10.134 29.297 ( -0.035 18.273 0.000) 18.273 30.168 ( -14.883 -3.461 0.000) 15.281 ======================= Grid point 17 (11/112) ======================= q-point: ( 0.31 0.08 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.15e-04 1.15e-04 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| 2.978 ( 30.419 2.372 0.000) 30.511 3.002 ( 27.912 4.645 0.000) 28.296 3.683 ( 2.285 0.664 0.000) 2.379 3.944 ( -4.253 5.379 0.000) 6.857 4.647 ( 29.090 5.463 0.000) 29.599 4.675 ( 5.631 10.786 0.000) 12.167 5.255 ( -2.848 5.609 0.000) 6.291 5.577 ( -15.640 -0.025 0.000) 15.640 6.031 ( 7.209 1.168 0.000) 7.303 6.186 ( -22.526 -4.134 0.000) 22.902 6.910 ( 17.806 -2.953 0.000) 18.050 7.543 ( 7.667 -4.616 0.000) 8.949 25.821 ( 18.345 -19.591 0.000) 26.839 27.843 ( -16.761 -19.923 0.000) 26.035 28.308 ( 2.076 -1.360 0.000) 2.482 28.854 ( -4.494 9.521 0.000) 10.528 29.292 ( -0.236 19.860 0.000) 19.862 29.873 ( -13.594 1.050 0.000) 13.635 ======================= Grid point 18 (12/112) ======================= q-point: ( 0.38 0.08 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.15e-04 1.15e-04 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| 3.351 ( 6.406 0.255 0.000) 6.411 3.503 ( 15.064 -4.843 0.000) 15.824 3.867 ( 5.210 8.924 0.000) 10.334 3.962 ( 25.045 3.099 0.000) 25.236 4.796 ( 6.052 7.814 0.000) 9.883 5.117 ( 3.185 2.544 0.000) 4.076 5.212 ( -19.840 1.986 0.000) 19.940 5.291 ( 17.143 7.261 0.000) 18.617 5.698 ( -24.584 -1.840 0.000) 24.653 6.087 ( -1.411 1.413 0.000) 1.997 7.271 ( 16.322 -4.741 0.000) 16.997 7.662 ( 3.560 -6.067 0.000) 7.035 26.219 ( 20.458 -21.035 0.000) 29.343 27.478 ( -18.991 -21.465 0.000) 28.660 28.369 ( 3.907 -1.521 0.000) 4.192 28.737 ( -6.624 6.282 0.000) 9.129 29.298 ( 1.046 19.981 0.000) 20.008 29.626 ( -10.410 7.398 0.000) 12.771 ======================= Grid point 19 (13/112) ======================= q-point: ( 0.46 0.08 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.15e-04 1.15e-04 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| 3.429 ( 3.455 -0.379 0.000) 3.476 3.517 ( -4.878 -2.056 0.000) 5.293 4.262 ( 24.910 4.898 0.000) 25.387 4.539 ( 28.667 0.954 0.000) 28.682 4.760 ( -21.397 1.538 0.000) 21.452 4.934 ( 5.007 7.697 0.000) 9.182 5.046 ( -5.685 4.723 0.000) 7.391 5.132 ( -27.214 -0.888 0.000) 27.228 5.717 ( 16.614 4.881 0.000) 17.316 5.980 ( -9.064 2.767 0.000) 9.477 7.544 ( 10.046 -6.016 0.000) 11.710 7.674 ( -2.693 -6.514 0.000) 7.049 26.646 ( 21.136 -21.833 0.000) 30.387 27.073 ( -20.553 -22.022 0.000) 30.123 28.467 ( 5.673 -0.541 0.000) 5.698 28.597 ( -6.865 2.231 0.000) 7.218 29.344 ( 3.616 18.133 0.000) 18.490 29.450 ( -6.881 13.764 0.000) 15.388 ======================= Grid point 28 (14/112) ======================= q-point: ( 0.15 0.15 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.15e-04 1.15e-04 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| 2.039 ( 22.476 22.476 0.000) 31.786 2.086 ( 24.490 24.490 0.000) 34.635 3.364 ( 35.549 35.549 0.000) 50.274 3.747 ( -3.903 -3.903 0.000) 5.519 4.454 ( -7.702 -7.702 0.000) 10.893 4.752 ( 11.099 11.099 0.000) 15.696 5.405 ( 2.302 2.302 0.000) 3.256 5.408 ( 9.500 9.500 0.000) 13.435 6.097 ( -2.779 -2.779 0.000) 3.930 6.423 ( 3.656 3.656 0.000) 5.170 6.741 ( -12.108 -12.108 0.000) 17.123 7.222 ( 3.407 3.407 0.000) 4.819 25.083 ( -1.712 -1.712 0.000) 2.421 28.116 ( -15.948 -15.948 0.000) 22.554 28.267 ( -0.676 -0.676 0.000) 0.955 29.040 ( 4.164 4.164 0.000) 5.889 29.541 ( 9.566 9.566 0.000) 13.528 30.289 ( -9.733 -9.733 0.000) 13.764 ======================= Grid point 29 (15/112) ======================= q-point: ( 0.23 0.15 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.15e-04 1.15e-04 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| 2.542 ( 26.053 13.687 0.000) 29.429 2.622 ( 27.035 16.195 0.000) 31.515 3.687 ( -1.576 -1.105 0.000) 1.925 4.027 ( 19.970 18.404 0.000) 27.157 4.355 ( 6.629 2.626 0.000) 7.130 4.901 ( 4.224 17.576 0.000) 18.076 5.421 ( -0.567 5.348 0.000) 5.378 5.616 ( 6.680 -4.860 0.000) 8.261 6.022 ( -2.040 5.067 0.000) 5.462 6.444 ( -16.790 -10.250 0.000) 19.672 6.566 ( 10.283 -0.777 0.000) 10.313 7.311 ( 5.052 -2.700 0.000) 5.728 25.158 ( 8.406 -12.102 0.000) 14.734 27.770 ( -17.927 -20.331 0.000) 27.105 28.258 ( -0.081 -1.359 0.000) 1.361 29.068 ( -1.693 4.031 0.000) 4.372 29.678 ( 4.318 16.949 0.000) 17.490 30.090 ( -9.123 -3.392 0.000) 9.733 ======================= Grid point 30 (16/112) ======================= q-point: ( 0.31 0.15 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.15e-04 1.15e-04 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| 3.068 ( 24.492 6.745 0.000) 25.404 3.130 ( 20.217 7.378 0.000) 21.521 3.723 ( 7.252 3.714 0.000) 8.148 4.027 ( -5.737 1.712 0.000) 5.987 4.856 ( 28.088 15.016 0.000) 31.850 4.959 ( 1.962 15.765 0.000) 15.887 5.393 ( -1.681 7.221 0.000) 7.414 5.552 ( -10.905 -2.819 0.000) 11.263 6.067 ( -19.896 -7.254 0.000) 21.177 6.079 ( 4.917 3.609 0.000) 6.099 6.832 ( 15.052 -4.303 0.000) 15.655 7.414 ( 4.693 -7.650 0.000) 8.975 25.400 ( 14.738 -19.052 0.000) 24.087 27.388 ( -19.413 -23.684 0.000) 30.624 28.270 ( 1.367 -2.271 0.000) 2.650 28.968 ( -7.748 0.676 0.000) 7.777 29.735 ( 1.679 21.287 0.000) 21.353 29.938 ( -5.568 5.802 0.000) 8.041 ======================= Grid point 31 (17/112) ======================= q-point: ( 0.38 0.15 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.15e-04 1.15e-04 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| 3.368 ( 4.939 1.591 0.000) 5.189 3.457 ( 10.137 0.522 0.000) 10.151 4.013 ( 8.182 4.827 0.000) 9.499 4.056 ( 23.458 5.964 0.000) 24.204 4.976 ( -1.604 7.719 0.000) 7.884 5.235 ( 3.205 8.388 0.000) 8.980 5.281 ( -13.245 5.640 0.000) 14.396 5.430 ( 4.281 4.550 0.000) 6.247 5.680 ( -11.497 2.000 0.000) 11.669 6.133 ( -0.265 2.941 0.000) 2.953 7.138 ( 13.958 -7.797 0.000) 15.988 7.488 ( 2.140 -10.594 0.000) 10.808 25.742 ( 18.421 -23.293 0.000) 29.697 26.981 ( -20.398 -25.745 0.000) 32.846 28.319 ( 3.588 -3.204 0.000) 4.811 28.778 ( -10.177 -2.455 0.000) 10.469 29.759 ( 0.886 22.995 0.000) 23.012 29.855 ( -2.949 14.051 0.000) 14.357 ======================= Grid point 32 (18/112) ======================= q-point: ( 0.46 0.15 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.15e-04 1.15e-04 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| 3.435 ( 2.842 1.309 0.000) 3.129 3.495 ( -2.540 0.427 0.000) 2.575 4.350 ( 20.821 2.860 0.000) 21.017 4.572 ( 25.523 2.265 0.000) 25.624 4.767 ( -17.776 -0.811 0.000) 17.794 5.084 ( -22.573 -1.994 0.000) 22.661 5.160 ( 0.847 13.317 0.000) 13.344 5.217 ( -4.673 10.018 0.000) 11.054 5.856 ( 13.180 8.382 0.000) 15.620 6.062 ( -6.769 5.001 0.000) 8.416 7.373 ( 8.660 -10.336 0.000) 13.485 7.486 ( -2.594 -11.407 0.000) 11.698 26.139 ( 20.264 -25.622 0.000) 32.667 26.560 ( -20.781 -26.405 0.000) 33.602 28.420 ( 6.351 -3.832 0.000) 7.418 28.578 ( -9.021 -3.765 0.000) 9.775 29.778 ( 1.134 22.385 0.000) 22.414 29.808 ( -1.801 19.481 0.000) 19.564 ======================= Grid point 42 (19/112) ======================= q-point: ( 0.23 0.23 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.15e-04 1.15e-04 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| 2.874 ( 18.250 18.250 0.000) 25.809 2.979 ( 17.655 17.655 0.000) 24.968 3.700 ( 2.966 2.966 0.000) 4.195 4.108 ( -4.342 -4.342 0.000) 6.140 4.716 ( 25.741 25.741 0.000) 36.404 5.213 ( 10.821 10.821 0.000) 15.303 5.503 ( 2.490 2.490 0.000) 3.522 5.513 ( -4.566 -4.566 0.000) 6.457 6.108 ( 3.047 3.047 0.000) 4.310 6.198 ( -13.622 -13.622 0.000) 19.265 6.600 ( 4.857 4.857 0.000) 6.869 7.266 ( -1.573 -1.573 0.000) 2.224 25.025 ( -1.037 -1.037 0.000) 1.466 27.341 ( -21.489 -21.489 0.000) 30.390 28.232 ( -1.069 -1.069 0.000) 1.511 29.057 ( -5.071 -5.071 0.000) 7.172 29.957 ( 10.382 10.382 0.000) 14.682 30.058 ( 0.479 0.479 0.000) 0.678 ======================= Grid point 43 (20/112) ======================= q-point: ( 0.31 0.23 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.15e-04 1.15e-04 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| 3.255 ( 17.972 11.371 0.000) 21.267 3.282 ( 10.701 7.137 0.000) 12.862 3.851 ( 12.790 9.012 0.000) 15.646 4.017 ( -3.094 -2.048 0.000) 3.711 5.207 ( 19.923 17.193 0.000) 26.316 5.248 ( -6.554 9.079 0.000) 11.198 5.481 ( 0.403 -1.539 0.000) 1.591 5.527 ( 0.205 5.483 0.000) 5.487 5.909 ( -13.516 -7.301 0.000) 15.362 6.157 ( 2.104 3.011 0.000) 3.673 6.764 ( 10.415 -1.376 0.000) 10.506 7.249 ( -0.176 -8.067 0.000) 8.069 25.100 ( 7.934 -9.805 0.000) 12.613 26.899 ( -21.684 -23.875 0.000) 32.253 28.221 ( 0.171 -2.354 0.000) 2.361 28.889 ( -10.390 -7.520 0.000) 12.826 30.096 ( 2.769 8.913 0.000) 9.334 30.112 ( 5.237 15.281 0.000) 16.153 ======================= Grid point 44 (21/112) ======================= q-point: ( 0.38 0.23 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.15e-04 1.15e-04 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| 3.423 ( 4.311 3.891 0.000) 5.807 3.526 ( 6.419 6.211 0.000) 8.932 4.062 ( 9.557 0.242 0.000) 9.560 4.201 ( 20.052 8.109 0.000) 21.630 5.041 ( -12.947 -1.203 0.000) 13.003 5.357 ( -8.072 -0.981 0.000) 8.132 5.464 ( -1.736 11.221 0.000) 11.354 5.494 ( -4.053 6.527 0.000) 7.683 5.825 ( 8.854 10.676 0.000) 13.870 6.190 ( 0.635 1.761 0.000) 1.872 6.982 ( 10.084 -6.420 0.000) 11.954 7.250 ( -0.007 -12.028 0.000) 12.028 25.328 ( 13.959 -16.521 0.000) 21.629 26.461 ( -21.159 -24.710 0.000) 32.531 28.245 ( 2.381 -3.822 0.000) 4.503 28.666 ( -10.810 -7.650 0.000) 13.243 30.153 ( 2.484 14.285 0.000) 14.499 30.184 ( 2.056 18.077 0.000) 18.194 ======================= Grid point 45 (22/112) ======================= q-point: ( 0.46 0.23 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.15e-04 1.15e-04 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| 3.493 ( 3.007 4.546 0.000) 5.451 3.548 ( -2.001 4.864 0.000) 5.260 4.368 ( 17.880 -0.972 0.000) 17.906 4.621 ( 19.296 1.807 0.000) 19.381 4.737 ( -15.307 -1.434 0.000) 15.374 5.039 ( -19.081 -2.011 0.000) 19.187 5.436 ( -0.580 13.014 0.000) 13.027 5.445 ( -1.352 11.265 0.000) 11.346 6.037 ( 8.972 8.600 0.000) 12.428 6.164 ( -3.510 4.116 0.000) 5.409 7.151 ( 6.156 -10.364 0.000) 12.054 7.233 ( -2.096 -12.582 0.000) 12.755 25.655 ( 17.717 -21.134 0.000) 27.578 26.041 ( -19.932 -23.825 0.000) 31.063 28.324 ( 5.370 -5.318 0.000) 7.558 28.466 ( -8.555 -6.683 0.000) 10.856 30.192 ( 1.307 17.445 0.000) 17.494 30.205 ( 0.118 18.740 0.000) 18.740 ======================= Grid point 56 (23/112) ======================= q-point: ( 0.31 0.31 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.15e-04 1.15e-04 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| 3.414 ( 5.885 5.885 0.000) 8.323 3.512 ( 12.894 12.894 0.000) 18.235 3.973 ( -1.275 -1.275 0.000) 1.803 4.084 ( 13.427 13.427 0.000) 18.989 5.197 ( -9.544 -9.544 0.000) 13.497 5.417 ( -0.382 -0.382 0.000) 0.540 5.594 ( 7.599 7.599 0.000) 10.747 5.612 ( 2.879 2.879 0.000) 4.072 5.862 ( 5.531 5.531 0.000) 7.822 6.177 ( -0.731 -0.731 0.000) 1.034 6.801 ( 4.741 4.741 0.000) 6.705 7.105 ( -5.586 -5.586 0.000) 7.899 25.001 ( -0.148 -0.148 0.000) 0.210 26.424 ( -22.519 -22.519 0.000) 31.847 28.181 ( -1.392 -1.392 0.000) 1.968 28.700 ( -10.297 -10.297 0.000) 14.562 30.274 ( 8.093 8.093 0.000) 11.446 30.358 ( 8.958 8.958 0.000) 12.668 ======================= Grid point 57 (24/112) ======================= q-point: ( 0.38 0.31 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.15e-04 1.15e-04 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| 3.525 ( 5.046 6.044 0.000) 7.873 3.701 ( 3.375 10.531 0.000) 11.059 4.040 ( 9.800 -1.977 0.000) 9.997 4.377 ( 14.741 8.861 0.000) 17.199 4.961 ( -12.876 -5.936 0.000) 14.178 5.265 ( -11.321 -6.023 0.000) 12.823 5.642 ( 0.466 6.212 0.000) 6.230 5.684 ( 1.061 9.511 0.000) 9.570 6.043 ( 8.579 9.056 0.000) 12.475 6.166 ( 0.314 -4.397 0.000) 4.408 6.917 ( 5.591 0.354 0.000) 5.603 7.032 ( -1.605 -8.316 0.000) 8.469 25.080 ( 7.512 -7.768 0.000) 10.806 25.987 ( -20.217 -21.553 0.000) 29.551 28.172 ( 0.672 -3.189 0.000) 3.259 28.493 ( -9.556 -8.875 0.000) 13.041 30.416 ( 5.670 11.262 0.000) 12.609 30.487 ( 4.016 11.708 0.000) 12.377 ======================= Grid point 58 (25/112) ======================= q-point: ( 0.46 0.31 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.15e-04 1.15e-04 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| 3.619 ( 4.106 7.640 0.000) 8.673 3.690 ( -2.666 8.862 0.000) 9.254 4.320 ( 15.463 -3.479 0.000) 15.850 4.593 ( -4.524 -4.324 0.000) 6.259 4.761 ( 4.156 3.578 0.000) 5.484 5.008 ( -13.466 -1.115 0.000) 13.512 5.648 ( 0.479 8.284 0.000) 8.298 5.669 ( -1.454 9.574 0.000) 9.683 6.161 ( 3.000 2.144 0.000) 3.688 6.181 ( 0.490 -3.422 0.000) 3.457 7.002 ( 2.459 -3.211 0.000) 4.044 7.023 ( -0.034 -6.619 0.000) 6.619 25.294 ( 13.097 -14.068 0.000) 19.221 25.604 ( -17.152 -18.714 0.000) 25.385 28.215 ( 3.638 -5.099 0.000) 6.264 28.322 ( -6.924 -7.033 0.000) 9.869 30.503 ( 2.824 12.872 0.000) 13.178 30.530 ( 0.279 13.034 0.000) 13.037 ======================= Grid point 70 (26/112) ======================= q-point: ( 0.38 0.38 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.15e-04 1.15e-04 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| 3.660 ( 6.870 6.870 0.000) 9.716 3.922 ( 7.220 7.220 0.000) 10.210 4.011 ( 2.754 2.754 0.000) 3.894 4.536 ( 5.079 5.079 0.000) 7.183 4.829 ( -5.438 -5.438 0.000) 7.691 5.133 ( -6.772 -6.772 0.000) 9.578 5.734 ( 2.909 2.909 0.000) 4.114 5.830 ( 4.055 4.055 0.000) 5.734 6.052 ( -4.729 -4.729 0.000) 6.687 6.145 ( 0.774 0.774 0.000) 1.095 6.946 ( -0.093 -0.093 0.000) 0.131 6.965 ( 3.122 3.122 0.000) 4.416 25.006 ( 0.276 0.276 0.000) 0.391 25.589 ( -17.359 -17.359 0.000) 24.549 28.124 ( -1.298 -1.298 0.000) 1.835 28.321 ( -7.623 -7.623 0.000) 10.781 30.606 ( 7.336 7.336 0.000) 10.375 30.666 ( 5.958 5.958 0.000) 8.425 ======================= Grid point 71 (27/112) ======================= q-point: ( 0.46 0.38 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.15e-04 1.15e-04 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| 3.794 ( 5.948 9.075 0.000) 10.851 3.897 ( -4.079 10.989 0.000) 11.721 4.234 ( 13.041 -4.789 0.000) 13.893 4.478 ( -9.751 -6.685 0.000) 11.823 4.846 ( 6.121 4.250 0.000) 7.452 4.990 ( -7.270 -0.766 0.000) 7.310 5.776 ( 1.761 4.205 0.000) 4.559 5.824 ( -2.877 5.645 0.000) 6.336 6.042 ( 2.803 -8.454 0.000) 8.907 6.109 ( -3.190 -5.875 0.000) 6.686 6.984 ( 2.427 1.852 0.000) 3.053 7.007 ( 0.530 2.382 0.000) 2.440 25.082 ( 6.970 -6.709 0.000) 9.674 25.283 ( -12.534 -12.745 0.000) 17.875 28.126 ( 1.598 -3.381 0.000) 3.740 28.192 ( -4.875 -5.509 0.000) 7.356 30.714 ( 3.224 7.831 0.000) 8.469 30.737 ( 1.091 7.323 0.000) 7.404 ======================= Grid point 84 (28/112) ======================= q-point: ( 0.46 0.46 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.15e-04 1.15e-04 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| 3.974 ( 8.237 8.237 0.000) 11.649 4.112 ( 2.247 2.247 0.000) 3.177 4.133 ( 2.178 2.178 0.000) 3.079 4.322 ( -8.690 -8.690 0.000) 12.290 4.923 ( 3.107 3.107 0.000) 4.394 4.969 ( -1.483 -1.483 0.000) 2.097 5.826 ( 1.301 1.301 0.000) 1.840 5.871 ( -2.984 -2.984 0.000) 4.220 5.936 ( 1.233 1.233 0.000) 1.744 5.995 ( -4.230 -4.230 0.000) 5.983 7.037 ( 2.172 2.172 0.000) 3.072 7.050 ( 1.019 1.019 0.000) 1.441 25.016 ( 0.163 0.163 0.000) 0.231 25.086 ( -6.561 -6.561 0.000) 9.278 28.084 ( -0.545 -0.545 0.000) 0.771 28.106 ( -2.714 -2.714 0.000) 3.838 30.823 ( 2.877 2.877 0.000) 4.068 30.832 ( 2.074 2.074 0.000) 2.933 ======================= Grid point 169 (29/112) ======================= q-point: ( 0.00 0.00 0.14) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.15e-04 1.15e-04 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| 0.794 ( -0.000 -0.000 36.844) 36.844 0.794 ( -0.000 0.000 36.844) 36.844 0.966 ( 0.000 0.000 44.732) 44.732 4.035 ( 0.000 0.000 -15.710) 15.710 4.035 ( -0.000 0.000 -15.710) 15.710 4.777 ( 0.000 0.000 -13.706) 13.706 5.405 ( 0.000 0.000 9.308) 9.308 5.405 ( 0.000 0.000 9.308) 9.308 6.247 ( 0.000 0.000 -2.101) 2.101 6.247 ( 0.000 0.000 -2.101) 2.101 6.785 ( 0.000 0.000 -7.421) 7.421 7.454 ( 0.000 0.000 10.678) 10.678 25.176 ( 0.000 0.000 -0.373) 0.373 25.176 ( 0.000 0.000 -0.373) 0.373 28.295 ( -0.000 -0.000 0.044) 0.044 28.778 ( -0.000 0.000 -0.387) 0.387 28.778 ( -0.000 -0.000 -0.387) 0.387 33.735 ( 0.000 0.000 0.267) 0.267 ======================= Grid point 170 (30/112) ======================= q-point: ( 0.08 0.00 0.14) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.15e-04 1.15e-04 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| 0.772 ( 19.901 0.000 15.990) 25.530 1.102 ( 25.809 0.000 26.145) 36.737 1.740 ( 48.527 0.000 32.854) 58.603 4.066 ( 2.985 0.000 -15.161) 15.452 4.141 ( 0.153 0.000 -13.865) 13.865 4.765 ( 4.682 0.000 -9.523) 10.612 4.933 ( -20.122 0.000 19.203) 27.814 5.397 ( -0.797 0.000 8.918) 8.954 6.204 ( -4.184 0.000 -1.981) 4.629 6.265 ( 1.780 0.000 -3.629) 4.042 6.994 ( 11.777 0.000 -4.603) 12.644 7.321 ( -8.964 0.000 11.808) 14.825 25.236 ( 5.894 0.000 -0.368) 5.905 26.707 ( 88.319 0.000 -73.851) 115.127 28.293 ( -0.203 0.000 0.080) 0.218 28.733 ( -4.388 0.000 -0.384) 4.405 28.788 ( 0.918 0.000 -0.431) 1.014 32.636 ( -71.432 0.000 51.426) 88.018 ======================= Grid point 171 (31/112) ======================= q-point: ( 0.15 0.00 0.14) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.15e-04 1.15e-04 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| 1.370 ( 34.030 0.000 -5.297) 34.440 1.710 ( 32.126 0.000 16.032) 35.904 2.762 ( 49.889 0.000 25.148) 55.869 3.949 ( -12.669 0.000 -5.230) 13.706 4.154 ( 5.609 0.000 -13.622) 14.732 4.637 ( -11.293 0.000 6.204) 12.884 5.141 ( 25.171 0.000 -10.152) 27.141 5.371 ( -1.800 0.000 7.797) 8.003 6.077 ( -8.326 0.000 -1.621) 8.482 6.300 ( 0.904 0.000 -9.495) 9.538 7.107 ( -7.072 0.000 7.030) 9.972 7.250 ( 9.259 0.000 7.194) 11.725 25.413 ( 11.305 0.000 -0.355) 11.311 27.970 ( 39.202 0.000 -57.525) 69.613 28.289 ( 0.005 0.000 -0.126) 0.126 28.600 ( -8.628 0.000 -0.375) 8.636 28.812 ( 1.344 0.000 -1.025) 1.690 31.422 ( -47.801 0.000 45.205) 65.791 ======================= Grid point 172 (32/112) ======================= q-point: ( 0.23 0.00 0.14) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.15e-04 1.15e-04 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| 2.083 ( 35.018 0.000 -11.941) 36.998 2.377 ( 32.739 0.000 10.523) 34.388 3.697 ( 34.198 0.000 18.408) 38.838 3.731 ( -3.904 0.000 -3.990) 5.582 4.290 ( 7.595 0.000 -11.364) 13.668 4.437 ( -5.744 0.000 4.620) 7.372 5.321 ( -3.125 0.000 6.065) 6.822 5.641 ( 20.772 0.000 -8.404) 22.408 5.865 ( -12.369 0.000 -1.007) 12.410 6.268 ( -4.378 0.000 -17.759) 18.290 6.982 ( -2.321 0.000 15.371) 15.545 7.469 ( 10.784 0.000 6.128) 12.404 25.691 ( 15.811 0.000 -0.337) 15.815 28.293 ( 0.705 0.000 0.183) 0.729 28.383 ( -12.562 0.000 -0.361) 12.567 28.489 ( 14.325 0.000 -28.767) 32.136 28.844 ( 1.910 0.000 -4.294) 4.700 30.610 ( -33.315 0.000 25.053) 41.684 ======================= Grid point 173 (33/112) ======================= q-point: ( 0.31 0.00 0.14) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.15e-04 1.15e-04 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| 2.766 ( 30.732 0.000 -14.505) 33.984 3.034 ( 31.532 0.000 7.096) 32.321 3.628 ( -0.333 0.000 -5.861) 5.871 3.987 ( -7.107 0.000 9.320) 11.721 4.459 ( 8.790 0.000 -8.699) 12.367 4.739 ( 31.549 0.000 12.663) 33.995 5.241 ( -4.808 0.000 3.796) 6.126 5.573 ( -16.175 0.000 -0.056) 16.175 5.800 ( -8.797 0.000 -16.045) 18.299 6.218 ( 2.380 0.000 -3.873) 4.546 7.067 ( 10.540 0.000 10.253) 14.704 7.668 ( 8.313 0.000 6.306) 10.434 26.050 ( 19.098 0.000 -0.320) 19.100 28.091 ( -16.019 0.000 -0.344) 16.022 28.318 ( 1.800 0.000 -0.567) 1.887 28.635 ( 1.563 0.000 -7.496) 7.657 28.900 ( 3.544 0.000 -9.132) 9.796 30.026 ( -24.384 0.000 10.893) 26.707 ======================= Grid point 174 (34/112) ======================= q-point: ( 0.38 0.00 0.14) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.15e-04 1.15e-04 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| 3.235 ( 13.134 0.000 -10.048) 16.537 3.657 ( 29.413 0.000 4.650) 29.778 3.772 ( -6.241 0.000 3.422) 7.118 3.820 ( 15.639 0.000 -6.949) 17.113 4.643 ( 9.158 0.000 -5.889) 10.888 5.113 ( -9.219 0.000 0.276) 9.223 5.217 ( -17.130 0.000 2.105) 17.259 5.339 ( 18.469 0.000 7.267) 19.847 5.458 ( -14.335 0.000 -13.142) 19.447 6.239 ( -2.338 0.000 8.398) 8.717 7.352 ( 15.384 0.000 3.195) 15.712 7.790 ( 3.234 0.000 5.547) 6.421 26.461 ( 20.998 0.000 -0.309) 21.000 27.734 ( -18.804 0.000 -0.326) 18.807 28.368 ( 3.021 0.000 -1.444) 3.349 28.608 ( -3.251 0.000 -1.515) 3.587 28.983 ( 4.730 0.000 -6.505) 8.043 29.601 ( -17.512 0.000 3.165) 17.795 ======================= Grid point 175 (35/112) ======================= q-point: ( 0.46 0.00 0.14) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.15e-04 1.15e-04 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| 3.409 ( 7.028 0.000 -2.257) 7.382 3.571 ( -9.144 0.000 2.505) 9.481 4.230 ( 26.659 0.000 2.701) 26.796 4.346 ( 28.596 0.000 -14.615) 32.114 4.740 ( -22.757 0.000 0.599) 22.765 4.829 ( 8.399 0.000 -2.630) 8.801 4.920 ( -27.066 0.000 -17.156) 32.046 5.001 ( -8.125 0.000 0.065) 8.125 5.823 ( 18.173 0.000 12.147) 21.859 6.111 ( -10.167 0.000 11.162) 15.098 7.632 ( 11.147 0.000 2.376) 11.397 7.787 ( -3.833 0.000 3.932) 5.491 26.897 ( 21.497 0.000 -0.306) 21.499 27.330 ( -20.703 0.000 -0.312) 20.705 28.440 ( 3.990 0.000 -1.801) 4.377 28.527 ( -4.388 0.000 -1.358) 4.593 29.105 ( 7.587 0.000 -2.955) 8.142 29.303 ( -11.979 0.000 -0.440) 11.987 ======================= Grid point 183 (36/112) ======================= q-point: ( 0.08 0.08 0.14) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.15e-04 1.15e-04 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| 0.998 ( 21.040 21.040 4.674) 30.119 1.323 ( 20.212 20.212 22.063) 36.109 2.161 ( 35.744 35.744 28.419) 57.991 4.039 ( -7.953 -7.953 -7.730) 13.647 4.176 ( 6.647 6.647 -16.097) 18.641 4.767 ( -6.868 -6.868 5.814) 11.320 4.851 ( 6.854 6.854 -4.079) 10.516 5.449 ( 2.076 2.076 9.955) 10.379 6.165 ( -3.791 -3.791 -4.614) 7.074 6.285 ( 1.867 1.867 -2.201) 3.437 7.059 ( 5.295 5.295 -2.931) 8.041 7.241 ( -6.353 -6.353 11.904) 14.914 25.148 ( -1.252 -1.252 -0.144) 1.776 27.478 ( 51.538 51.538 -72.742) 102.974 28.289 ( -0.295 -0.295 0.128) 0.437 28.609 ( -8.284 -8.284 -0.454) 11.725 28.877 ( 4.735 4.735 -0.493) 6.714 32.081 ( -42.918 -42.918 53.842) 81.136 ======================= Grid point 184 (37/112) ======================= q-point: ( 0.15 0.08 0.14) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.15e-04 1.15e-04 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| 1.545 ( 30.647 16.197 -5.960) 35.172 1.841 ( 28.905 12.338 15.399) 34.998 3.004 ( 43.880 22.302 22.585) 54.157 3.849 ( -9.220 -6.930 -5.308) 12.696 4.301 ( 5.605 11.346 -15.100) 19.702 4.582 ( -9.640 -4.915 4.543) 11.736 5.184 ( 21.447 4.668 -8.590) 23.570 5.456 ( -0.861 6.382 9.445) 11.432 6.049 ( -7.523 -2.820 -5.597) 9.791 6.326 ( 1.360 2.638 -5.754) 6.474 7.044 ( -7.835 -6.007 7.876) 12.630 7.242 ( 7.990 -0.293 5.676) 9.806 25.235 ( 8.759 -11.891 -0.189) 14.770 28.281 ( 1.139 1.006 -1.789) 2.347 28.321 ( 26.177 23.891 -45.298) 57.515 28.416 ( -8.974 -11.860 -2.743) 15.124 28.964 ( 3.885 9.969 -1.684) 10.831 31.221 ( -38.629 -17.956 39.818) 58.310 ======================= Grid point 185 (38/112) ======================= q-point: ( 0.23 0.08 0.14) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.15e-04 1.15e-04 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| 2.195 ( 32.155 10.752 -10.528) 35.502 2.460 ( 31.131 7.779 10.578) 33.787 3.689 ( -5.752 -3.057 -6.228) 9.012 3.843 ( 33.287 13.311 17.939) 40.088 4.413 ( -2.806 -1.755 4.500) 5.586 4.423 ( 6.263 11.548 -12.208) 17.933 5.394 ( -2.733 6.359 6.774) 9.685 5.616 ( 12.761 -2.242 -7.222) 14.834 5.887 ( -5.065 1.732 -3.760) 6.542 6.291 ( -5.940 2.400 -13.515) 14.956 6.926 ( -1.327 -5.413 15.002) 16.004 7.428 ( 9.429 -3.755 4.935) 11.285 25.478 ( 14.607 -16.938 -0.295) 22.368 28.153 ( -14.000 -17.174 -0.479) 22.163 28.284 ( 0.456 -0.903 0.138) 1.021 28.723 ( 10.468 17.384 -22.290) 30.144 29.044 ( 4.153 15.543 -6.935) 17.519 30.528 ( -29.464 -7.536 21.995) 37.533 ======================= Grid point 186 (39/112) ======================= q-point: ( 0.31 0.08 0.14) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.15e-04 1.15e-04 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| 2.818 ( 27.543 5.188 -11.968) 30.476 3.095 ( 30.708 5.486 7.302) 32.038 3.631 ( 1.319 0.437 -5.665) 5.833 4.013 ( -7.886 2.184 6.773) 10.622 4.560 ( 7.673 9.286 -9.329) 15.236 4.797 ( 30.692 6.201 12.557) 33.737 5.316 ( -4.532 6.809 4.742) 9.455 5.514 ( -14.362 -4.750 -6.584) 16.498 5.885 ( -9.841 7.200 -8.693) 14.975 6.184 ( 1.520 -3.254 -2.907) 4.621 7.030 ( 10.881 -3.523 9.859) 15.100 7.606 ( 7.566 -5.951 5.219) 10.950 25.817 ( 18.335 -19.521 -0.338) 26.784 27.839 ( -16.733 -19.944 -0.391) 26.037 28.306 ( 1.778 -1.267 -0.283) 2.201 28.806 ( -0.943 11.707 -4.889) 12.722 29.132 ( 4.179 19.539 -10.180) 22.424 30.013 ( -21.113 -0.827 9.243) 23.063 ======================= Grid point 187 (40/112) ======================= q-point: ( 0.38 0.08 0.14) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.15e-04 1.15e-04 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| 3.236 ( 12.302 0.651 -8.345) 14.880 3.628 ( 12.732 -1.435 8.984) 15.648 3.841 ( 20.385 2.553 -9.468) 22.621 3.882 ( 5.046 8.018 1.919) 9.666 4.720 ( 7.835 6.989 -6.471) 12.333 5.152 ( -14.315 2.073 -2.847) 14.742 5.184 ( -8.096 -0.321 0.344) 8.109 5.395 ( 12.263 4.745 6.545) 14.688 5.537 ( -12.564 6.882 -6.153) 15.590 6.218 ( -1.264 -1.851 7.188) 7.530 7.308 ( 14.610 -4.199 3.581) 15.617 7.718 ( 3.048 -6.918 4.860) 8.988 26.215 ( 20.459 -21.018 -0.346) 29.333 27.473 ( -18.979 -21.474 -0.359) 28.661 28.360 ( 3.607 -1.206 -0.850) 3.897 28.727 ( -6.049 7.188 -0.752) 9.425 29.211 ( 3.848 19.787 -6.823) 21.281 29.660 ( -13.666 6.330 2.169) 15.216 ======================= Grid point 188 (41/112) ======================= q-point: ( 0.46 0.08 0.14) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.15e-04 1.15e-04 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| 3.407 ( 6.940 0.160 -1.527) 7.107 3.559 ( -7.972 -0.745 3.614) 8.785 4.252 ( 23.542 1.382 -3.311) 23.814 4.407 ( 28.592 5.859 -7.790) 30.208 4.719 ( -19.967 -1.847 -5.030) 20.674 4.904 ( 5.517 6.525 -3.511) 9.238 4.973 ( -23.782 5.500 -8.573) 25.872 5.062 ( -9.658 5.691 -0.163) 11.211 5.851 ( 16.709 2.781 10.602) 19.983 6.113 ( -9.003 0.312 9.607) 13.170 7.572 ( 10.434 -5.744 2.589) 12.189 7.716 ( -3.512 -6.786 3.716) 8.496 26.642 ( 21.138 -21.834 -0.343) 30.392 27.069 ( -20.550 -22.026 -0.345) 30.126 28.454 ( 5.656 -0.077 -1.121) 5.767 28.587 ( -7.088 2.765 -0.783) 7.648 29.302 ( 5.311 17.691 -3.531) 18.806 29.439 ( -8.436 13.135 -1.116) 15.651 ======================= Grid point 197 (42/112) ======================= q-point: ( 0.15 0.15 0.14) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.15e-04 1.15e-04 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| 1.977 ( 24.779 24.779 -7.236) 35.782 2.188 ( 20.965 20.965 13.388) 32.532 3.579 ( 30.033 30.033 15.744) 45.298 3.725 ( -3.023 -3.023 -3.694) 5.650 4.457 ( -6.743 -6.743 3.652) 10.211 4.536 ( 10.280 10.280 -17.078) 22.428 5.345 ( 10.598 10.598 -5.905) 16.109 5.562 ( 3.287 3.287 11.487) 12.392 5.964 ( -5.026 -5.026 -10.458) 12.645 6.399 ( 3.671 3.671 -2.270) 5.666 6.878 ( -9.407 -9.407 10.226) 16.779 7.260 ( 2.379 2.379 3.242) 4.673 25.086 ( -1.641 -1.641 0.233) 2.332 28.110 ( -15.944 -15.944 -0.524) 22.555 28.269 ( -0.688 -0.688 0.193) 0.993 28.811 ( 17.501 17.501 -27.685) 37.136 29.177 ( 11.232 11.232 -8.041) 17.804 30.782 ( -23.026 -23.026 27.358) 42.531 ======================= Grid point 198 (43/112) ======================= q-point: ( 0.23 0.15 0.14) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.15e-04 1.15e-04 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| 2.503 ( 25.591 18.786 -7.349) 32.586 2.676 ( 26.507 13.024 10.037) 31.193 3.636 ( -1.900 -1.665 -6.352) 6.836 4.137 ( 7.479 8.865 8.752) 14.530 4.437 ( 17.143 9.869 9.463) 21.928 4.704 ( 6.720 14.348 -15.286) 22.016 5.503 ( 1.108 -0.424 -2.649) 2.903 5.593 ( -1.288 3.902 4.891) 6.388 5.915 ( 3.788 0.727 -7.584) 8.509 6.378 ( -9.035 6.369 -3.629) 11.635 6.765 ( 1.950 -10.237 13.384) 16.962 7.337 ( 4.831 -4.554 2.074) 6.956 25.160 ( 8.282 -11.902 0.143) 14.500 27.764 ( -17.885 -20.326 -0.480) 27.079 28.260 ( -0.157 -1.381 0.119) 1.395 29.008 ( 2.945 8.591 -6.718) 11.296 29.410 ( 10.412 18.861 -14.304) 25.860 30.341 ( -19.218 -9.579 14.382) 25.844 ======================= Grid point 199 (44/112) ======================= q-point: ( 0.31 0.15 0.14) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.15e-04 1.15e-04 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| 2.981 ( 20.259 10.715 -6.363) 23.785 3.236 ( 26.836 7.859 8.045) 29.097 3.657 ( 5.279 2.560 -5.968) 8.369 4.049 ( -6.798 0.823 3.475) 7.679 4.803 ( 5.773 13.742 -10.911) 18.472 5.001 ( 25.646 13.051 10.267) 30.553 5.401 ( -10.076 -5.525 -10.249) 15.398 5.493 ( -5.213 9.570 5.842) 12.365 6.062 ( -11.574 9.532 -0.800) 15.016 6.089 ( 0.982 -5.839 -0.352) 5.931 6.928 ( 11.788 -6.284 8.296) 15.725 7.442 ( 4.994 -9.562 2.360) 11.043 25.399 ( 14.625 -18.903 -0.080) 23.900 27.383 ( -19.372 -23.673 -0.403) 30.592 28.269 ( 1.209 -2.227 -0.107) 2.536 28.967 ( -6.331 2.604 -0.029) 6.846 29.577 ( 6.047 21.885 -10.920) 25.194 30.027 ( -11.248 3.085 4.834) 12.626 ======================= Grid point 200 (45/112) ======================= q-point: ( 0.38 0.15 0.14) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.15e-04 1.15e-04 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| 3.285 ( 9.585 4.469 -4.213) 11.384 3.617 ( 5.424 0.484 11.027) 12.298 3.908 ( 16.137 3.859 -8.794) 18.778 4.054 ( 15.419 8.048 0.532) 17.401 4.887 ( 0.935 7.481 -7.402) 10.565 5.111 ( -11.345 -1.202 -11.091) 15.912 5.335 ( -3.727 11.361 4.873) 12.912 5.500 ( 1.085 4.770 5.154) 7.106 5.706 ( -5.867 8.897 2.511) 10.949 6.181 ( 1.176 -1.085 3.408) 3.764 7.188 ( 12.599 -7.332 4.416) 15.232 7.521 ( 2.367 -11.878 2.997) 12.477 25.739 ( 18.362 -23.224 -0.234) 29.607 26.977 ( -20.376 -25.729 -0.346) 32.822 28.315 ( 3.446 -3.043 -0.400) 4.615 28.785 ( -10.447 -1.859 0.742) 10.637 29.670 ( 3.397 22.924 -6.972) 24.200 29.867 ( -5.258 13.157 0.106) 14.169 ======================= Grid point 201 (46/112) ======================= q-point: ( 0.46 0.15 0.14) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.15e-04 1.15e-04 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| 3.433 ( 6.246 2.753 0.590) 6.851 3.561 ( -6.121 1.274 5.364) 8.238 4.277 ( 19.866 1.065 -7.281) 21.185 4.545 ( 25.643 6.530 -0.990) 26.480 4.676 ( -17.156 -2.327 -8.205) 19.159 5.015 ( -10.043 4.199 -4.728) 11.868 5.170 ( -9.816 11.992 0.180) 15.498 5.224 ( -6.236 10.378 0.398) 12.114 5.937 ( 12.887 5.517 6.635) 15.510 6.131 ( -6.046 1.621 5.428) 8.285 7.408 ( 8.466 -9.922 3.173) 13.423 7.522 ( -2.626 -11.780 3.160) 12.475 26.136 ( 20.245 -25.598 -0.301) 32.638 26.556 ( -20.773 -26.390 -0.321) 33.587 28.414 ( 6.411 -3.580 -0.493) 7.359 28.577 ( -9.401 -3.474 -0.063) 10.023 29.729 ( 2.657 22.074 -4.153) 22.618 29.786 ( -3.101 19.057 -2.116) 19.423 ======================= Grid point 211 (47/112) ======================= q-point: ( 0.23 0.23 0.14) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.15e-04 1.15e-04 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| 2.922 ( 20.202 20.202 -4.958) 28.997 2.981 ( 17.548 17.548 9.795) 26.679 3.636 ( 2.112 2.112 -6.345) 7.012 4.132 ( -4.428 -4.428 3.729) 7.289 4.844 ( 23.908 23.908 10.786) 35.489 4.958 ( 9.776 9.776 -17.297) 22.143 5.408 ( -6.592 -6.592 -9.386) 13.229 5.708 ( 3.800 3.800 12.493) 13.599 5.926 ( 1.168 1.168 -6.830) 7.026 6.490 ( -8.192 -8.192 16.138) 19.866 6.578 ( 4.939 4.939 -2.049) 7.280 7.263 ( -2.339 -2.339 -0.282) 3.320 25.028 ( -1.104 -1.104 0.245) 1.580 27.336 ( -21.449 -21.449 -0.435) 30.336 28.233 ( -1.110 -1.110 0.071) 1.571 29.062 ( -3.128 -3.128 0.473) 4.449 29.750 ( 13.816 13.816 -12.629) 23.264 30.185 ( -4.857 -4.857 5.725) 8.942 ======================= Grid point 212 (48/112) ======================= q-point: ( 0.31 0.23 0.14) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.15e-04 1.15e-04 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| 3.239 ( 11.941 13.887 -0.272) 18.317 3.399 ( 19.629 7.945 8.796) 22.930 3.751 ( 9.822 6.709 -7.791) 14.219 4.049 ( -1.953 -0.248 3.145) 3.710 5.076 ( 0.793 10.963 -13.106) 17.105 5.196 ( -0.282 -0.536 -7.383) 7.408 5.377 ( 14.536 9.425 2.490) 17.503 5.692 ( -4.588 9.404 8.247) 13.323 5.953 ( -1.767 -6.872 3.093) 7.741 6.247 ( -8.878 7.217 6.146) 12.987 6.796 ( 11.987 -5.468 3.442) 13.618 7.244 ( 0.342 -8.995 -0.395) 9.010 25.101 ( 7.786 -9.838 0.026) 12.546 26.895 ( -21.650 -23.848 -0.362) 32.211 28.221 ( 0.108 -2.322 -0.030) 2.325 28.911 ( -10.478 -7.186 2.002) 12.862 29.971 ( 8.061 16.162 -8.738) 20.063 30.142 ( -0.072 7.475 0.212) 7.478 ======================= Grid point 213 (49/112) ======================= q-point: ( 0.38 0.23 0.14) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.15e-04 1.15e-04 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| 3.418 ( 6.286 8.312 0.874) 10.458 3.655 ( 3.366 3.544 10.157) 11.271 3.983 ( 12.607 2.953 -6.365) 14.428 4.207 ( 18.779 7.363 0.526) 20.177 4.920 ( -12.672 -3.292 -9.491) 16.171 5.200 ( 0.790 8.358 -10.390) 13.358 5.534 ( -8.785 0.422 4.583) 9.917 5.613 ( -3.258 12.170 7.499) 14.661 5.881 ( 4.858 8.229 4.171) 10.426 6.196 ( 0.440 2.177 0.462) 2.268 7.027 ( 10.121 -7.669 4.079) 13.337 7.263 ( 0.962 -12.554 1.117) 12.641 25.326 ( 13.861 -16.561 -0.204) 21.597 26.457 ( -21.152 -24.707 -0.324) 32.526 28.244 ( 2.344 -3.688 -0.134) 4.372 28.679 ( -11.371 -7.611 1.169) 13.733 30.092 ( 4.103 17.740 -5.858) 19.127 30.155 ( 0.853 14.268 -2.071) 14.442 ======================= Grid point 214 (50/112) ======================= q-point: ( 0.46 0.23 0.14) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.15e-04 1.15e-04 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| 3.527 ( 4.823 6.480 3.371) 8.753 3.620 ( -4.126 4.695 6.251) 8.840 4.294 ( 16.565 0.533 -6.055) 17.645 4.620 ( -8.859 -2.941 -5.914) 11.050 4.660 ( 15.842 4.615 -0.148) 16.501 5.074 ( -16.340 1.369 1.521) 16.468 5.394 ( 0.238 9.809 -2.010) 10.016 5.476 ( -6.289 12.740 1.060) 14.247 6.063 ( 8.263 6.299 2.210) 10.623 6.177 ( -2.973 2.470 1.192) 4.045 7.192 ( 5.786 -10.447 3.616) 12.478 7.263 ( -1.385 -12.633 2.678) 12.988 25.651 ( 17.689 -21.177 -0.314) 27.595 26.037 ( -19.937 -23.850 -0.328) 31.088 28.322 ( 5.464 -5.119 -0.101) 7.488 28.469 ( -8.900 -6.527 0.289) 11.041 30.149 ( 1.633 18.304 -4.179) 18.846 30.164 ( -0.032 17.386 -3.147) 17.669 ======================= Grid point 225 (51/112) ======================= q-point: ( 0.31 0.31 0.14) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.15e-04 1.15e-04 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| 3.478 ( 7.700 7.700 5.209) 12.071 3.597 ( 12.483 12.483 7.759) 19.284 3.888 ( 4.578 4.578 -6.315) 9.045 4.104 ( 8.200 8.200 1.263) 11.665 5.031 ( -8.923 -8.923 -11.138) 16.831 5.302 ( 7.004 7.004 -14.901) 17.893 5.550 ( 0.810 0.810 8.269) 8.348 5.865 ( 3.763 3.763 11.217) 12.415 5.869 ( 4.835 4.835 1.025) 6.914 6.281 ( -4.062 -4.062 8.263) 10.063 6.783 ( 4.866 4.866 -1.637) 7.073 7.101 ( -4.735 -4.735 -0.271) 6.702 25.000 ( -0.275 -0.275 -0.141) 0.414 26.420 ( -22.513 -22.513 -0.327) 31.840 28.181 ( -1.356 -1.356 0.032) 1.917 28.719 ( -10.649 -10.649 1.765) 15.164 30.232 ( 9.714 9.714 -4.944) 14.601 30.301 ( 7.480 7.480 -3.740) 11.220 ======================= Grid point 226 (52/112) ======================= q-point: ( 0.38 0.31 0.14) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.15e-04 1.15e-04 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| 3.598 ( 4.905 8.448 6.227) 11.584 3.776 ( 2.047 8.692 6.695) 11.160 4.017 ( 11.503 0.390 -1.641) 11.626 4.369 ( 15.684 8.486 -0.725) 17.847 4.828 ( -10.598 -5.123 -9.288) 14.995 5.338 ( -7.725 2.276 -0.991) 8.115 5.482 ( 0.456 -1.966 -2.580) 3.276 5.849 ( -5.091 9.634 7.741) 13.366 6.044 ( 7.888 7.380 0.314) 10.807 6.198 ( -1.686 -4.093 2.277) 4.978 6.921 ( 6.856 -1.575 0.414) 7.047 7.051 ( -0.459 -7.255 1.826) 7.495 25.076 ( 7.422 -7.872 -0.348) 10.825 25.983 ( -20.244 -21.583 -0.347) 29.594 28.173 ( 0.726 -3.055 0.109) 3.142 28.504 ( -9.912 -8.971 1.047) 13.410 30.384 ( 5.495 11.358 -3.179) 13.012 30.425 ( 4.367 11.461 -5.136) 13.297 ======================= Grid point 227 (53/112) ======================= q-point: ( 0.46 0.31 0.14) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.15e-04 1.15e-04 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| 3.687 ( 3.872 8.809 6.004) 11.342 3.755 ( -2.615 8.456 5.787) 10.575 4.292 ( 13.881 -0.920 -2.298) 14.099 4.550 ( -9.292 -3.784 -4.259) 10.900 4.751 ( 13.847 4.393 0.483) 14.535 5.075 ( -15.483 -1.011 4.741) 16.224 5.559 ( 5.479 5.984 -5.678) 9.903 5.698 ( -7.965 8.393 0.122) 11.572 6.160 ( 3.414 2.239 0.042) 4.083 6.193 ( -0.183 -1.982 1.004) 2.230 7.027 ( 3.207 -4.644 2.178) 6.049 7.055 ( 0.040 -6.579 2.862) 7.175 25.289 ( 13.086 -14.154 -0.438) 19.281 25.600 ( -17.186 -18.776 -0.409) 25.458 28.217 ( 3.744 -4.915 0.245) 6.184 28.328 ( -7.137 -6.913 0.524) 9.950 30.463 ( 2.284 12.681 -3.585) 13.375 30.478 ( 0.881 12.862 -4.497) 13.654 ======================= Grid point 239 (54/112) ======================= q-point: ( 0.38 0.38 0.14) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.15e-04 1.15e-04 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| 3.750 ( 6.617 6.617 7.939) 12.272 3.995 ( 7.042 7.042 6.621) 11.959 4.010 ( 3.929 3.929 -0.051) 5.557 4.525 ( 4.578 4.578 -1.165) 6.579 4.739 ( -1.638 -1.638 -6.175) 6.595 5.238 ( -8.769 -8.769 7.505) 14.495 5.533 ( 4.344 4.344 -11.756) 13.264 6.000 ( 2.697 2.697 8.817) 9.607 6.028 ( -8.036 -8.036 -2.420) 11.619 6.151 ( 2.503 2.503 0.826) 3.635 6.954 ( 3.308 3.308 -1.030) 4.790 6.980 ( -0.129 -0.129 2.982) 2.988 25.000 ( 0.203 0.203 -0.518) 0.593 25.584 ( -17.416 -17.416 -0.428) 24.634 28.128 ( -1.174 -1.174 0.343) 1.695 28.331 ( -7.715 -7.715 0.862) 10.944 30.570 ( 6.963 6.963 -3.241) 10.367 30.605 ( 6.241 6.241 -5.272) 10.281 ======================= Grid point 240 (55/112) ======================= q-point: ( 0.46 0.38 0.14) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.15e-04 1.15e-04 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| 3.871 ( 5.168 8.945 6.839) 12.389 3.957 ( -3.203 10.824 5.209) 12.432 4.254 ( 11.801 -2.839 1.841) 12.277 4.464 ( -8.279 -4.767 -1.221) 9.631 4.841 ( 9.146 4.373 0.019) 10.137 5.042 ( -10.032 -2.072 4.186) 11.066 5.633 ( 6.021 1.590 -9.205) 11.114 5.795 ( -9.939 0.375 -4.836) 11.060 6.103 ( 3.656 -4.270 4.924) 7.473 6.157 ( -1.505 -2.162 3.216) 4.157 7.004 ( 1.531 1.143 1.414) 2.377 7.009 ( 1.297 1.395 0.481) 1.964 25.075 ( 6.970 -6.777 -0.584) 9.739 25.277 ( -12.585 -12.814 -0.532) 17.968 28.132 ( 1.698 -3.238 0.544) 3.696 28.200 ( -4.959 -5.428 0.706) 7.386 30.670 ( 2.788 7.591 -3.940) 8.996 30.683 ( 1.493 7.325 -4.683) 8.822 ======================= Grid point 253 (56/112) ======================= q-point: ( 0.46 0.46 0.14) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.15e-04 1.15e-04 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| 4.043 ( 7.606 7.606 6.031) 12.332 4.165 ( 2.537 2.537 2.780) 4.539 4.181 ( 2.211 2.211 6.224) 6.966 4.346 ( -7.009 -7.009 2.158) 10.144 4.926 ( 3.778 3.778 0.394) 5.357 4.992 ( -2.794 -2.794 2.062) 4.457 5.654 ( 1.537 1.537 -10.381) 10.607 5.725 ( -5.106 -5.106 -9.283) 11.761 6.076 ( 0.961 0.961 7.455) 7.578 6.109 ( -2.078 -2.078 6.314) 6.964 7.040 ( 1.527 1.527 0.290) 2.179 7.045 ( 1.127 1.127 -0.414) 1.646 25.009 ( 0.149 0.149 -0.661) 0.693 25.078 ( -6.601 -6.601 -0.635) 9.356 28.093 ( -0.473 -0.473 0.741) 0.998 28.115 ( -2.701 -2.701 0.793) 3.902 30.774 ( 2.686 2.686 -4.326) 5.757 30.779 ( 2.180 2.180 -4.592) 5.531 ======================= Grid point 338 (57/112) ======================= q-point: ( 0.00 0.00 0.29) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.15e-04 1.15e-04 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| 1.554 ( -0.000 -0.000 34.178) 34.178 1.554 ( 0.000 0.000 34.178) 34.178 1.883 ( 0.000 0.000 40.866) 40.866 3.615 ( 0.000 0.000 -22.741) 22.741 3.615 ( 0.000 0.000 -22.741) 22.741 4.372 ( 0.000 0.000 -23.460) 23.460 5.623 ( 0.000 0.000 10.318) 10.318 5.623 ( 0.000 0.000 10.318) 10.318 6.181 ( 0.000 0.000 -4.059) 4.059 6.181 ( -0.000 0.000 -4.059) 4.059 6.649 ( 0.000 0.000 -4.947) 4.947 7.671 ( 0.000 0.000 8.764) 8.764 25.166 ( 0.000 0.000 -0.465) 0.465 25.166 ( -0.000 0.000 -0.465) 0.465 28.296 ( 0.000 0.000 0.055) 0.055 28.768 ( -0.000 -0.000 -0.483) 0.483 28.768 ( 0.000 -0.000 -0.483) 0.483 33.742 ( 0.000 -0.000 0.332) 0.332 ======================= Grid point 339 (58/112) ======================= q-point: ( 0.08 0.00 0.29) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.15e-04 1.15e-04 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| 1.351 ( -5.363 0.000 33.307) 33.735 1.723 ( 15.717 0.000 30.342) 34.171 2.437 ( 39.266 0.000 30.214) 49.546 3.660 ( 4.380 0.000 -21.955) 22.387 3.682 ( 2.085 0.000 -24.067) 24.157 4.452 ( 11.119 0.000 -19.122) 22.119 5.333 ( -20.780 0.000 16.238) 26.372 5.606 ( -1.694 0.000 9.869) 10.013 6.142 ( -3.814 0.000 -3.826) 5.402 6.156 ( -2.666 0.000 -6.487) 7.013 6.883 ( 16.991 0.000 -4.153) 17.491 7.573 ( -7.690 0.000 10.024) 12.634 25.227 ( 5.906 0.000 -0.459) 5.923 25.868 ( 57.516 0.000 -18.447) 60.402 28.295 ( -0.098 0.000 0.124) 0.158 28.724 ( -4.381 0.000 -0.479) 4.407 28.778 ( 0.837 0.000 -0.505) 0.977 33.191 ( -47.697 0.000 11.500) 49.064 ======================= Grid point 340 (59/112) ======================= q-point: ( 0.15 0.00 0.29) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.15e-04 1.15e-04 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| 1.455 ( 14.918 0.000 13.496) 20.117 2.144 ( 24.313 0.000 23.216) 33.617 3.291 ( 39.501 0.000 15.064) 42.276 3.629 ( -2.329 0.000 -12.065) 12.288 3.789 ( 8.127 0.000 -19.761) 21.367 4.865 ( 26.180 0.000 -15.671) 30.511 4.944 ( -16.132 0.000 17.952) 24.135 5.553 ( -3.509 0.000 8.555) 9.247 6.026 ( -7.583 0.000 -3.124) 8.201 6.060 ( -7.010 0.000 -12.402) 14.246 7.207 ( 12.384 0.000 2.972) 12.735 7.444 ( -2.382 0.000 8.903) 9.216 25.404 ( 11.326 0.000 -0.443) 11.334 27.054 ( 52.295 0.000 -28.605) 59.607 28.293 ( 0.026 0.000 0.273) 0.274 28.591 ( -8.613 0.000 -0.468) 8.626 28.797 ( 0.818 0.000 -0.617) 1.025 32.085 ( -55.558 0.000 18.994) 58.715 ======================= Grid point 341 (60/112) ======================= q-point: ( 0.23 0.00 0.29) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.15e-04 1.15e-04 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| 1.891 ( 26.010 0.000 -4.377) 26.376 2.678 ( 27.403 0.000 16.937) 32.214 3.447 ( -3.812 0.000 -17.971) 18.371 3.985 ( 10.830 0.000 -16.567) 19.792 4.184 ( 32.357 0.000 23.305) 39.876 4.671 ( -6.299 0.000 15.582) 16.807 5.413 ( 22.554 0.000 -12.540) 25.806 5.461 ( -5.537 0.000 6.455) 8.504 5.833 ( -11.215 0.000 -1.941) 11.382 5.887 ( -7.273 0.000 -17.961) 19.377 7.279 ( -0.825 0.000 12.081) 12.109 7.591 ( 12.160 0.000 4.428) 12.941 25.683 ( 15.834 0.000 -0.421) 15.840 27.908 ( 31.271 0.000 -21.923) 38.190 28.302 ( 1.275 0.000 0.415) 1.341 28.374 ( -12.541 0.000 -0.450) 12.550 28.803 ( -0.331 0.000 -1.047) 1.098 31.037 ( -46.084 0.000 14.235) 48.232 ======================= Grid point 342 (61/112) ======================= q-point: ( 0.31 0.00 0.29) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.15e-04 1.15e-04 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| 2.454 ( 27.973 0.000 -13.034) 30.860 3.243 ( 27.635 0.000 11.997) 30.127 3.433 ( 3.160 0.000 -10.979) 11.424 4.223 ( 12.358 0.000 -12.822) 17.808 4.246 ( -12.674 0.000 14.471) 19.237 5.075 ( 30.669 0.000 16.846) 34.991 5.325 ( -7.982 0.000 3.607) 8.759 5.432 ( -14.856 0.000 -17.310) 22.811 5.571 ( -14.388 0.000 -0.190) 14.389 6.068 ( 18.562 0.000 -9.445) 20.827 7.298 ( 3.604 0.000 10.015) 10.643 7.812 ( 8.664 0.000 6.241) 10.678 26.042 ( 19.117 0.000 -0.400) 19.121 28.082 ( -15.996 0.000 -0.429) 16.002 28.266 ( 3.988 0.000 -5.736) 6.986 28.449 ( 13.619 0.000 -5.744) 14.781 28.784 ( -1.026 0.000 -2.871) 3.049 30.223 ( -33.715 0.000 6.788) 34.391 ======================= Grid point 343 (62/112) ======================= q-point: ( 0.38 0.00 0.29) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.15e-04 1.15e-04 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| 2.981 ( 22.435 0.000 -12.142) 25.510 3.604 ( 14.279 0.000 -9.032) 16.896 3.795 ( 26.325 0.000 8.009) 27.516 3.961 ( -14.375 0.000 11.015) 18.110 4.481 ( 12.758 0.000 -8.891) 15.550 5.012 ( -22.188 0.000 -19.686) 29.662 5.121 ( -12.854 0.000 0.395) 12.860 5.263 ( -14.814 0.000 1.898) 14.936 5.672 ( 24.256 0.000 14.115) 28.064 6.336 ( 6.023 0.000 0.771) 6.072 7.449 ( 11.058 0.000 5.249) 12.241 7.924 ( 2.036 0.000 6.212) 6.537 26.453 ( 21.008 0.000 -0.385) 21.011 27.726 ( -18.783 0.000 -0.406) 18.788 28.319 ( 2.738 0.000 -2.882) 3.975 28.587 ( -1.417 0.000 0.040) 1.418 28.839 ( 7.749 0.000 -6.419) 10.062 29.653 ( -22.458 0.000 1.470) 22.506 ======================= Grid point 344 (63/112) ======================= q-point: ( 0.46 0.00 0.29) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.15e-04 1.15e-04 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| 3.359 ( 15.591 0.000 -1.943) 15.712 3.659 ( -14.307 0.000 5.880) 15.468 4.016 ( 23.756 0.000 -14.579) 27.873 4.310 ( 23.935 0.000 4.566) 24.366 4.525 ( -25.039 0.000 -18.720) 31.264 4.716 ( 1.341 0.000 -3.754) 3.986 4.797 ( -9.311 0.000 0.634) 9.332 4.996 ( -12.026 0.000 -0.532) 12.038 6.084 ( 15.965 0.000 10.951) 19.360 6.319 ( -6.828 0.000 7.401) 10.070 7.700 ( 11.892 0.000 3.580) 12.419 7.887 ( -5.773 0.000 4.854) 7.543 26.889 ( 21.495 0.000 -0.381) 21.498 27.322 ( -20.690 0.000 -0.389) 20.693 28.392 ( 4.475 0.000 -2.351) 5.055 28.498 ( -5.563 0.000 -1.116) 5.674 29.033 ( 10.607 0.000 -3.419) 11.144 29.283 ( -14.526 0.000 -1.271) 14.582 ======================= Grid point 352 (64/112) ======================= q-point: ( 0.08 0.08 0.29) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.15e-04 1.15e-04 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| 1.358 ( 3.586 3.586 26.120) 26.607 1.880 ( 14.293 14.293 28.441) 34.892 2.769 ( 29.063 29.063 24.960) 48.086 3.649 ( -2.340 -2.340 -21.052) 21.310 3.754 ( 6.531 6.531 -22.610) 24.423 4.561 ( 11.911 11.911 -16.587) 23.640 5.123 ( -14.513 -14.513 16.368) 26.252 5.679 ( 2.583 2.583 10.808) 11.409 6.035 ( -6.686 -6.686 -7.399) 12.006 6.215 ( 1.725 1.725 -4.347) 4.985 6.981 ( 8.593 8.593 -3.027) 12.524 7.499 ( -6.063 -6.063 10.298) 13.400 25.145 ( -1.008 -1.008 -0.195) 1.439 26.503 ( 48.432 48.432 -25.571) 73.110 28.293 ( -0.211 -0.211 0.174) 0.345 28.597 ( -8.351 -8.351 -0.567) 11.824 28.867 ( 4.659 4.659 -0.433) 6.604 32.756 ( -38.539 -38.539 16.350) 56.902 ======================= Grid point 353 (65/112) ======================= q-point: ( 0.15 0.08 0.29) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.15e-04 1.15e-04 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| 1.570 ( 17.150 11.214 9.168) 22.449 2.265 ( 22.466 11.159 23.052) 34.068 3.401 ( 17.967 5.813 -6.716) 20.042 3.652 ( 15.446 7.933 10.084) 20.080 3.903 ( 8.185 9.250 -21.213) 24.547 4.837 ( -12.623 -8.319 15.924) 21.957 4.941 ( 23.147 7.577 -14.121) 28.153 5.672 ( -2.969 8.609 9.970) 13.504 5.878 ( -8.476 -8.142 -9.866) 15.345 6.201 ( -3.670 7.401 -5.913) 10.159 7.172 ( 7.676 -3.256 3.926) 9.216 7.399 ( -1.099 -3.708 7.776) 8.684 25.230 ( 8.605 -11.221 -0.220) 14.142 27.492 ( 44.067 35.079 -27.390) 62.631 28.288 ( -0.165 -0.520 0.279) 0.612 28.399 ( -11.062 -13.468 -0.615) 17.439 28.947 ( 3.008 9.367 -0.526) 9.852 31.829 ( -48.067 -23.469 18.230) 56.511 ======================= Grid point 354 (66/112) ======================= q-point: ( 0.23 0.08 0.29) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.15e-04 1.15e-04 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| 2.016 ( 25.285 11.937 -4.664) 28.348 2.765 ( 25.970 8.040 17.286) 32.217 3.424 ( -1.654 -1.673 -16.524) 16.691 4.079 ( 10.221 8.698 -16.315) 21.126 4.287 ( 23.952 8.665 19.331) 31.976 4.640 ( 0.451 -1.604 15.125) 15.217 5.391 ( 13.906 -1.700 -10.737) 17.650 5.564 ( -7.537 6.930 4.644) 11.243 5.745 ( 0.590 -1.263 -8.776) 8.886 6.056 ( -10.211 10.536 -8.166) 16.792 7.219 ( -0.094 -5.776 12.053) 13.366 7.527 ( 10.444 -5.896 3.619) 12.528 25.470 ( 14.518 -16.530 -0.339) 22.003 28.138 ( -11.799 -14.916 -1.364) 19.067 28.215 ( 19.057 18.765 -16.117) 31.225 28.307 ( 6.898 3.860 -2.374) 8.253 28.985 ( 0.664 12.628 -1.151) 12.698 30.903 ( -41.299 -12.416 12.570) 44.920 ======================= Grid point 355 (67/112) ======================= q-point: ( 0.31 0.08 0.29) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.15e-04 1.15e-04 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| 2.552 ( 26.140 9.425 -11.371) 30.023 3.299 ( 25.116 5.012 10.197) 27.566 3.455 ( 6.357 2.328 -8.100) 10.557 4.224 ( -8.910 -0.452 9.885) 13.315 4.318 ( 8.160 7.212 -10.352) 15.026 5.115 ( 26.913 4.130 14.765) 30.973 5.285 ( -13.266 -7.243 -12.184) 19.414 5.432 ( -6.366 8.023 4.935) 11.369 5.751 ( -14.898 12.299 -4.108) 19.751 6.059 ( 16.514 -0.811 -8.189) 18.450 7.255 ( 4.314 -4.178 9.804) 11.497 7.727 ( 8.201 -8.107 5.395) 12.732 25.808 ( 18.305 -19.347 -0.397) 26.637 27.829 ( -16.682 -20.005 -0.485) 26.053 28.290 ( 1.314 -0.063 -1.299) 1.849 28.656 ( 12.660 18.324 -7.467) 23.491 28.980 ( -0.272 15.065 -4.131) 15.624 30.175 ( -29.721 -4.100 5.471) 30.497 ======================= Grid point 356 (68/112) ======================= q-point: ( 0.38 0.08 0.29) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.15e-04 1.15e-04 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| 3.036 ( 20.313 5.412 -9.548) 23.088 3.628 ( 15.177 2.425 -9.171) 17.898 3.844 ( 18.830 3.389 10.647) 21.895 3.986 ( -6.497 3.197 8.228) 10.960 4.546 ( 11.665 6.008 -9.418) 16.152 4.921 ( -19.116 -5.568 -15.514) 25.241 5.220 ( -10.810 7.900 1.178) 13.441 5.378 ( -17.967 9.238 -1.019) 20.228 5.705 ( 21.607 3.341 12.460) 25.165 6.305 ( 5.786 -2.918 0.828) 6.533 7.410 ( 10.650 -3.740 5.304) 12.472 7.838 ( 2.313 -8.272 5.683) 10.299 26.206 ( 20.455 -20.967 -0.415) 29.295 27.464 ( -18.951 -21.497 -0.449) 28.661 28.334 ( 3.131 -0.062 -1.501) 3.473 28.721 ( -4.941 8.942 0.627) 10.235 29.053 ( 7.205 18.745 -7.488) 21.432 29.691 ( -18.110 4.340 0.589) 18.632 ======================= Grid point 357 (69/112) ======================= q-point: ( 0.46 0.08 0.29) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.15e-04 1.15e-04 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| 3.383 ( 14.696 2.537 -0.425) 14.919 3.669 ( -13.649 1.064 6.792) 15.283 4.026 ( 22.111 1.138 -13.359) 25.858 4.394 ( 23.821 7.347 3.383) 25.157 4.486 ( -21.150 -2.403 -15.138) 26.120 4.776 ( 3.811 5.093 -5.564) 8.452 4.913 ( -13.749 10.350 -0.111) 17.210 5.060 ( -12.328 6.037 -0.328) 13.731 6.082 ( 14.681 -0.026 9.836) 17.672 6.296 ( -5.980 -2.134 6.612) 9.167 7.644 ( 10.868 -5.338 3.734) 12.670 7.812 ( -4.989 -7.189 4.700) 9.933 26.633 ( 21.138 -21.829 -0.419) 30.389 27.060 ( -20.538 -22.032 -0.427) 30.124 28.425 ( 5.887 1.035 -1.486) 6.160 28.571 ( -8.121 3.748 -0.538) 8.961 29.214 ( 8.335 16.641 -4.225) 19.085 29.404 ( -10.893 11.911 -1.926) 16.256 ======================= Grid point 366 (70/112) ======================= q-point: ( 0.15 0.15 0.29) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.15e-04 1.15e-04 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| 1.897 ( 20.100 20.100 1.037) 28.444 2.568 ( 17.993 17.993 21.378) 33.234 3.411 ( -1.608 -1.608 -18.754) 18.891 4.050 ( 26.074 26.074 22.023) 42.950 4.110 ( 10.398 10.398 -22.077) 26.526 4.665 ( -7.685 -7.685 13.949) 17.683 5.164 ( 13.015 13.015 -10.914) 21.398 5.710 ( -7.211 -7.211 -12.863) 16.415 5.812 ( 3.622 3.622 11.358) 12.459 6.326 ( 3.754 3.754 -4.531) 6.979 7.088 ( -4.310 -4.310 8.313) 10.308 7.339 ( -1.022 -1.022 3.750) 4.019 25.091 ( -1.479 -1.479 0.261) 2.108 28.097 ( -15.941 -15.941 -0.650) 22.553 28.226 ( 33.291 33.291 -22.328) 52.107 28.275 ( -0.714 -0.714 0.263) 1.043 29.118 ( 7.127 7.127 -0.935) 10.122 31.229 ( -32.707 -32.707 14.468) 48.465 ======================= Grid point 367 (71/112) ======================= q-point: ( 0.23 0.15 0.29) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.15e-04 1.15e-04 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| 2.353 ( 23.729 20.299 -5.135) 31.647 2.980 ( 22.021 12.575 17.564) 30.848 3.404 ( 1.696 0.173 -13.612) 13.719 4.303 ( 7.590 11.645 -15.338) 20.699 4.393 ( -1.835 -0.534 8.935) 9.137 4.744 ( 24.106 14.197 16.945) 32.708 5.313 ( -3.325 -6.125 -11.514) 13.459 5.674 ( 4.958 5.345 -6.520) 9.781 5.840 ( 1.859 7.587 6.110) 9.917 6.291 ( -8.018 12.324 -4.724) 15.443 7.047 ( 1.194 -10.969 12.226) 16.469 7.378 ( 4.605 -7.814 1.231) 9.153 25.164 ( 8.027 -11.482 0.177) 14.011 27.752 ( -17.797 -20.317 -0.599) 27.016 28.262 ( -0.377 -1.307 0.082) 1.363 28.779 ( 19.796 23.965 -12.255) 33.412 29.232 ( 4.280 11.355 -3.632) 12.666 30.583 ( -28.973 -17.295 8.085) 34.698 ======================= Grid point 368 (72/112) ======================= q-point: ( 0.31 0.15 0.29) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.15e-04 1.15e-04 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| 2.825 ( 21.575 16.876 -7.328) 28.355 3.421 ( 16.761 6.534 2.095) 18.111 3.531 ( 15.188 4.997 2.294) 16.153 4.206 ( -9.635 -1.279 10.658) 14.424 4.516 ( 9.489 11.519 -15.168) 21.280 5.100 ( -10.728 -7.049 -11.753) 17.405 5.298 ( 22.172 9.864 11.265) 26.755 5.637 ( -6.939 10.854 6.509) 14.433 6.025 ( -16.615 13.593 -3.025) 21.679 6.039 ( 12.747 -0.303 -3.782) 13.299 7.131 ( 6.616 -7.905 9.477) 14.002 7.499 ( 6.313 -13.532 2.570) 15.152 25.397 ( 14.377 -18.587 -0.081) 23.499 27.373 ( -19.282 -23.645 -0.507) 30.515 28.265 ( 0.830 -1.998 -0.243) 2.177 28.974 ( -1.393 8.254 0.916) 8.421 29.342 ( 7.558 20.471 -10.447) 24.193 30.101 ( -17.555 -1.787 2.081) 17.768 ======================= Grid point 369 (73/112) ======================= q-point: ( 0.38 0.15 0.29) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.15e-04 1.15e-04 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| 3.202 ( 15.140 10.672 -3.683) 18.886 3.704 ( 15.786 4.963 -9.080) 18.875 3.887 ( 1.539 1.217 14.027) 14.163 4.105 ( 12.890 7.346 4.648) 15.547 4.694 ( 4.171 6.414 -10.259) 12.798 4.834 ( -10.071 -1.310 -14.182) 17.443 5.432 ( -9.750 12.313 3.960) 16.197 5.572 ( -14.967 8.701 0.818) 17.332 5.813 ( 11.703 7.163 7.291) 15.538 6.231 ( 5.131 -3.649 0.799) 6.347 7.302 ( 9.632 -6.684 5.575) 12.982 7.601 ( 3.056 -14.452 3.997) 15.303 25.733 ( 18.225 -23.078 -0.273) 29.408 26.968 ( -20.325 -25.692 -0.435) 32.763 28.304 ( 3.146 -2.587 -0.604) 4.117 28.812 ( -11.593 -0.919 1.822) 11.771 29.500 ( 7.034 22.975 -8.237) 25.400 29.853 ( -7.939 11.220 -1.126) 13.790 ======================= Grid point 370 (74/112) ======================= q-point: ( 0.46 0.15 0.29) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.15e-04 1.15e-04 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| 3.470 ( 12.003 6.119 2.900) 13.781 3.708 ( -11.378 2.900 8.386) 14.429 4.067 ( 18.808 2.921 -11.065) 22.016 4.444 ( -17.475 -1.068 -12.100) 21.283 4.571 ( 24.238 8.294 2.707) 25.761 4.907 ( 1.942 7.435 -5.459) 9.426 5.170 ( -14.903 13.279 0.024) 19.961 5.226 ( -10.577 10.147 -0.206) 14.659 6.088 ( 11.177 0.743 6.640) 13.022 6.243 ( -3.767 -2.684 4.300) 6.316 7.492 ( 8.093 -9.222 4.167) 12.958 7.606 ( -2.743 -12.483 4.243) 13.467 26.128 ( 20.197 -25.546 -0.365) 32.568 26.548 ( -20.751 -26.358 -0.399) 33.549 28.401 ( 6.625 -2.995 -0.651) 7.300 28.577 ( -10.507 -2.951 0.109) 10.914 29.624 ( 5.342 21.490 -5.078) 22.719 29.728 ( -5.117 18.090 -2.916) 19.025 ======================= Grid point 380 (75/112) ======================= q-point: ( 0.23 0.23 0.29) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.15e-04 1.15e-04 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| 2.804 ( 22.614 22.614 -5.203) 32.401 3.269 ( 15.759 15.759 16.704) 27.852 3.443 ( 3.998 3.998 -10.456) 11.887 4.296 ( -5.696 -5.696 11.049) 13.674 4.558 ( 11.030 11.030 -19.891) 25.278 5.092 ( 9.238 9.238 5.332) 14.110 5.185 ( 2.409 2.409 -4.363) 5.536 5.805 ( 6.270 6.270 -5.834) 10.614 5.955 ( 3.269 3.269 10.403) 11.384 6.515 ( 5.285 5.285 -3.730) 8.353 6.812 ( -7.797 -7.797 13.450) 17.392 7.250 ( -3.880 -3.880 -1.096) 5.595 25.034 ( -1.247 -1.247 0.292) 1.787 27.325 ( -21.358 -21.358 -0.542) 30.210 28.235 ( -1.209 -1.209 0.099) 1.713 29.078 ( 3.364 3.364 1.125) 4.888 29.484 ( 14.022 14.022 -11.593) 22.970 30.271 ( -11.602 -11.602 2.541) 16.603 ======================= Grid point 381 (76/112) ======================= q-point: ( 0.31 0.23 0.29) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.15e-04 1.15e-04 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| 3.214 ( 16.073 20.247 -2.358) 25.958 3.566 ( 10.657 7.772 -6.210) 14.579 3.650 ( 19.122 6.680 12.078) 23.583 4.176 ( -5.275 -1.462 8.994) 10.528 4.758 ( 8.162 11.451 -16.279) 21.512 4.949 ( -9.507 -7.401 -12.844) 17.610 5.536 ( 17.632 12.160 9.077) 23.262 5.827 ( -5.086 6.329 3.602) 8.883 6.026 ( 3.293 0.629 4.000) 5.219 6.326 ( -15.502 14.322 0.621) 21.114 6.920 ( 11.437 -13.170 7.700) 19.067 7.231 ( 1.715 -10.740 -0.976) 10.920 25.101 ( 7.462 -9.917 0.033) 12.411 26.886 ( -21.573 -23.785 -0.452) 32.114 28.220 ( -0.053 -2.228 -0.048) 2.229 28.972 ( -11.097 -6.826 3.606) 13.518 29.753 ( 11.226 18.307 -10.898) 24.081 30.132 ( -2.874 4.415 -0.839) 5.334 ======================= Grid point 382 (77/112) ======================= q-point: ( 0.38 0.23 0.29) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.15e-04 1.15e-04 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| 3.458 ( 9.248 14.004 2.410) 16.955 3.820 ( 12.345 5.803 -6.198) 14.983 3.925 ( 1.393 3.248 12.438) 12.930 4.244 ( 18.430 6.005 3.625) 19.719 4.696 ( -11.669 -3.197 -10.978) 16.337 4.957 ( 7.761 9.651 -12.220) 17.398 5.626 ( -11.640 2.915 3.714) 12.561 5.763 ( -8.035 12.240 5.989) 15.819 5.959 ( 2.617 5.555 2.762) 6.734 6.202 ( 1.468 1.813 -0.073) 2.334 7.139 ( 9.308 -9.671 5.848) 14.642 7.292 ( 3.314 -13.888 1.349) 14.342 25.321 ( 13.640 -16.656 -0.248) 21.530 26.449 ( -21.136 -24.699 -0.406) 32.511 28.240 ( 2.256 -3.362 -0.196) 4.053 28.712 ( -12.915 -7.753 1.801) 15.170 29.934 ( 6.713 18.862 -7.966) 21.547 30.106 ( -0.540 12.541 -2.266) 12.755 ======================= Grid point 383 (78/112) ======================= q-point: ( 0.46 0.23 0.29) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.15e-04 1.15e-04 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| 3.631 ( 8.059 9.481 6.058) 13.840 3.790 ( -7.283 5.052 9.087) 12.694 4.143 ( 14.617 4.403 -7.580) 17.044 4.434 ( -13.631 -0.050 -9.476) 16.601 4.709 ( 23.269 5.138 3.323) 24.060 5.059 ( -3.860 6.714 -3.071) 8.331 5.368 ( -7.089 6.414 -0.227) 9.563 5.481 ( -12.297 12.558 -0.559) 17.585 6.117 ( 6.993 2.044 2.483) 7.697 6.207 ( -1.840 -0.431 1.343) 2.318 7.286 ( 4.857 -10.548 4.655) 12.511 7.333 ( 0.167 -13.084 3.463) 13.536 25.643 ( 17.624 -21.276 -0.388) 27.630 26.029 ( -19.946 -23.908 -0.409) 31.139 28.320 ( 5.698 -4.662 -0.144) 7.363 28.477 ( -9.769 -6.231 0.420) 11.594 30.037 ( 3.596 18.251 -5.535) 19.407 30.088 ( -1.528 16.368 -3.673) 16.844 ======================= Grid point 394 (79/112) ======================= q-point: ( 0.31 0.31 0.29) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.15e-04 1.15e-04 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| 3.579 ( 12.786 12.786 3.113) 18.349 3.751 ( 10.597 10.597 -5.883) 16.099 3.823 ( 11.218 11.218 12.852) 20.418 4.166 ( 1.691 1.691 5.561) 6.054 4.790 ( -7.589 -7.589 -11.147) 15.474 4.975 ( 9.062 9.062 -15.636) 20.216 5.710 ( 0.879 0.879 6.343) 6.464 5.901 ( 5.011 5.011 1.524) 7.249 6.075 ( 2.575 2.575 8.350) 9.109 6.460 ( -10.213 -10.213 7.421) 16.238 6.736 ( 5.278 5.278 -2.612) 7.908 7.102 ( -2.278 -2.278 0.520) 3.263 24.996 ( -0.559 -0.559 -0.176) 0.811 26.412 ( -22.498 -22.498 -0.408) 31.820 28.182 ( -1.275 -1.275 0.040) 1.804 28.768 ( -11.718 -11.718 2.599) 16.774 30.065 ( 12.225 12.225 -9.112) 19.543 30.242 ( 5.560 5.560 -2.151) 8.152 ======================= Grid point 395 (80/112) ======================= q-point: ( 0.38 0.31 0.29) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.15e-04 1.15e-04 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| 3.747 ( 5.723 13.447 6.457) 15.977 3.916 ( 3.561 3.974 2.932) 6.089 4.040 ( 8.823 7.309 7.056) 13.455 4.360 ( 17.499 5.933 0.550) 18.486 4.631 ( -7.643 -2.828 -8.827) 12.014 5.141 ( 7.143 7.894 -12.033) 16.067 5.575 ( -11.015 -6.557 5.613) 13.994 5.992 ( -13.804 7.135 5.141) 16.367 6.052 ( 7.094 5.690 0.707) 9.122 6.237 ( -3.345 -1.950 1.078) 4.019 6.935 ( 9.573 -6.724 0.785) 11.725 7.105 ( 1.610 -4.988 2.948) 6.013 25.067 ( 7.221 -8.108 -0.434) 10.866 25.974 ( -20.306 -21.650 -0.433) 29.686 28.176 ( 0.844 -2.745 0.130) 2.875 28.532 ( -10.811 -9.277 1.405) 14.315 30.258 ( 6.899 12.839 -7.349) 16.324 30.337 ( 3.467 9.719 -3.154) 10.790 ======================= Grid point 396 (81/112) ======================= q-point: ( 0.46 0.31 0.29) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.15e-04 1.15e-04 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| 3.845 ( 4.090 11.125 8.016) 14.309 3.913 ( -2.352 6.944 8.251) 11.038 4.238 ( 10.123 4.604 -2.399) 11.377 4.436 ( -8.916 0.113 -5.813) 10.645 4.790 ( 20.179 3.176 2.860) 20.626 5.153 ( -12.051 2.072 1.539) 12.324 5.439 ( 4.895 0.870 -4.493) 6.701 5.668 ( -14.911 4.792 -2.654) 15.885 6.168 ( 3.938 2.676 0.718) 4.815 6.216 ( -1.020 0.497 0.988) 1.505 7.083 ( 4.731 -7.664 2.742) 9.415 7.129 ( -0.045 -6.707 3.617) 7.620 25.277 ( 13.060 -14.348 -0.546) 19.409 25.589 ( -17.264 -18.917 -0.511) 25.615 28.224 ( 3.984 -4.497 0.296) 6.015 28.342 ( -7.644 -6.661 0.663) 10.161 30.355 ( 2.826 12.838 -5.767) 14.355 30.378 ( 0.504 11.897 -4.351) 12.677 ======================= Grid point 408 (82/112) ======================= q-point: ( 0.38 0.38 0.29) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.15e-04 1.15e-04 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| 3.962 ( 6.444 6.444 10.824) 14.149 4.011 ( 5.736 5.736 0.407) 8.122 4.182 ( 6.417 6.417 10.255) 13.694 4.477 ( 2.380 2.380 -3.491) 4.849 4.624 ( 5.567 5.567 -4.137) 8.894 5.278 ( 5.662 5.662 -11.814) 14.271 5.396 ( -10.192 -10.192 6.752) 15.917 5.950 ( -11.939 -11.939 -4.506) 17.475 6.163 ( 1.679 1.679 6.246) 6.682 6.183 ( 2.924 2.924 1.922) 4.559 6.926 ( 3.817 3.817 -1.460) 5.592 7.056 ( -0.485 -0.485 3.657) 3.721 24.987 ( 0.039 0.039 -0.647) 0.649 25.573 ( -17.545 -17.545 -0.534) 24.819 28.137 ( -0.896 -0.896 0.427) 1.337 28.353 ( -7.946 -7.946 1.091) 11.291 30.462 ( 7.288 7.288 -6.620) 12.249 30.495 ( 5.740 5.740 -4.056) 9.075 ======================= Grid point 409 (83/112) ======================= q-point: ( 0.46 0.38 0.29) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.15e-04 1.15e-04 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| 4.050 ( 3.069 8.015 8.885) 12.354 4.082 ( 0.475 9.743 5.524) 11.210 4.317 ( 6.616 2.720 4.168) 8.278 4.433 ( -4.542 -0.489 -1.450) 4.793 4.855 ( 13.989 3.533 1.280) 14.485 5.140 ( -13.311 -3.073 4.448) 14.367 5.431 ( 8.724 -0.963 -9.209) 12.721 5.662 ( -13.736 -4.933 -6.900) 16.144 6.202 ( 1.758 0.341 3.755) 4.161 6.220 ( 0.226 0.426 2.620) 2.664 7.011 ( 3.496 -0.034 0.198) 3.501 7.052 ( -0.649 -1.206 2.307) 2.683 25.060 ( 6.970 -6.931 -0.730) 9.857 25.263 ( -12.701 -12.969 -0.664) 18.165 28.146 ( 1.921 -2.912 0.675) 3.553 28.218 ( -5.151 -5.248 0.877) 7.406 30.561 ( 2.586 7.413 -5.827) 9.778 30.570 ( 1.625 6.964 -4.964) 8.705 ======================= Grid point 422 (84/112) ======================= q-point: ( 0.46 0.46 0.29) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.15e-04 1.15e-04 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| 4.191 ( 5.484 5.484 6.466) 10.097 4.234 ( 3.030 3.030 3.333) 5.429 4.353 ( 2.062 2.062 9.212) 9.663 4.409 ( -2.142 -2.142 3.840) 4.892 4.942 ( 4.928 4.928 1.030) 7.045 5.049 ( -5.291 -5.291 3.042) 8.078 5.432 ( 1.879 1.879 -10.083) 10.428 5.524 ( -6.809 -6.809 -9.137) 13.275 6.209 ( 0.577 0.577 4.877) 4.944 6.221 ( -0.410 -0.410 4.004) 4.046 7.035 ( 1.399 1.399 -0.498) 2.040 7.048 ( 0.021 0.021 0.466) 0.466 24.992 ( 0.118 0.118 -0.825) 0.841 25.062 ( -6.691 -6.691 -0.792) 9.496 28.112 ( -0.312 -0.312 0.923) 1.023 28.136 ( -2.672 -2.672 0.986) 3.905 30.661 ( 2.467 2.467 -5.724) 6.704 30.664 ( 2.206 2.206 -5.439) 6.270 ======================= Grid point 507 (85/112) ======================= q-point: ( 0.00 0.00 0.43) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.15e-04 1.15e-04 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| 2.205 ( 0.000 0.000 24.155) 24.155 2.205 ( -0.000 -0.000 24.155) 24.155 2.641 ( 0.000 0.000 26.483) 26.483 3.123 ( -0.000 0.000 -20.426) 20.426 3.123 ( 0.000 0.000 -20.426) 20.426 3.856 ( 0.000 0.000 -20.902) 20.902 5.812 ( 0.000 0.000 6.392) 6.392 5.812 ( 0.000 0.000 6.392) 6.392 6.085 ( 0.000 0.000 -4.094) 4.094 6.085 ( 0.000 0.000 -4.094) 4.094 6.579 ( 0.000 0.000 -1.635) 1.635 7.802 ( 0.000 0.000 3.242) 3.242 25.159 ( 0.000 0.000 -0.207) 0.207 25.159 ( 0.000 0.000 -0.207) 0.207 28.297 ( 0.000 0.000 0.025) 0.025 28.760 ( -0.000 0.000 -0.215) 0.215 28.760 ( -0.000 -0.000 -0.215) 0.215 33.747 ( 0.000 0.000 0.148) 0.148 ======================= Grid point 508 (86/112) ======================= q-point: ( 0.08 0.00 0.43) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.15e-04 1.15e-04 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| 2.064 ( -14.389 0.000 31.324) 34.471 2.320 ( 10.941 0.000 22.710) 25.208 2.725 ( 14.668 0.000 -13.098) 19.665 3.186 ( 6.028 0.000 -19.732) 20.633 3.446 ( 21.857 0.000 12.058) 24.962 3.987 ( 15.241 0.000 -22.966) 27.564 5.606 ( -15.556 0.000 8.551) 17.751 5.786 ( -2.578 0.000 6.026) 6.554 6.012 ( -7.046 0.000 -5.731) 9.083 6.052 ( -3.236 0.000 -3.804) 4.995 6.829 ( 19.449 0.000 -1.172) 19.485 7.720 ( -6.855 0.000 3.560) 7.724 25.219 ( 5.915 0.000 -0.204) 5.919 25.655 ( 43.792 0.000 -4.082) 43.982 28.297 ( 0.011 0.000 0.059) 0.060 28.716 ( -4.375 0.000 -0.213) 4.380 28.769 ( 0.799 0.000 -0.224) 0.830 33.321 ( -39.019 0.000 2.413) 39.093 ======================= Grid point 509 (87/112) ======================= q-point: ( 0.15 0.00 0.43) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.15e-04 1.15e-04 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| 1.827 ( -5.581 0.000 16.054) 16.997 2.627 ( 18.433 0.000 19.318) 26.701 2.993 ( 7.956 0.000 -18.339) 19.991 3.363 ( 11.070 0.000 -17.803) 20.965 3.983 ( 32.600 0.000 24.832) 40.980 4.475 ( 29.490 0.000 -20.943) 36.170 5.284 ( -14.959 0.000 11.951) 19.147 5.706 ( -5.214 0.000 4.965) 7.200 5.806 ( -12.898 0.000 -9.837) 16.221 5.954 ( -6.443 0.000 -2.961) 7.091 7.248 ( 20.168 0.000 0.942) 20.190 7.580 ( -5.878 0.000 3.389) 6.785 25.397 ( 11.342 0.000 -0.197) 11.344 26.682 ( 51.172 0.000 -7.991) 51.793 28.298 ( 0.169 0.000 0.137) 0.217 28.583 ( -8.601 0.000 -0.208) 8.604 28.787 ( 0.683 0.000 -0.263) 0.732 32.322 ( -54.672 0.000 4.830) 54.885 ======================= Grid point 510 (88/112) ======================= q-point: ( 0.23 0.00 0.43) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.15e-04 1.15e-04 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 ( 11.639 0.000 2.246) 11.854 3.046 ( 22.086 0.000 15.353) 26.899 3.104 ( 4.999 0.000 -10.836) 11.933 3.627 ( 14.582 0.000 -14.969) 20.897 4.642 ( 21.914 0.000 18.312) 28.558 4.995 ( 7.220 0.000 8.126) 10.870 5.146 ( 18.601 0.000 -6.946) 19.856 5.519 ( -11.892 0.000 -15.485) 19.525 5.572 ( -7.956 0.000 3.336) 8.627 5.790 ( -9.539 0.000 -1.659) 9.683 7.472 ( -2.096 0.000 5.390) 5.783 7.642 ( 15.443 0.000 0.596) 15.455 25.676 ( 15.852 0.000 -0.187) 15.853 27.597 ( 36.891 0.000 -7.273) 37.601 28.310 ( 1.327 0.000 0.222) 1.345 28.367 ( -12.525 0.000 -0.201) 12.527 28.788 ( -0.817 0.000 -0.387) 0.904 31.226 ( -50.573 0.000 4.106) 50.739 ======================= Grid point 511 (89/112) ======================= q-point: ( 0.31 0.00 0.43) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.15e-04 1.15e-04 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| 2.259 ( 23.121 0.000 -4.804) 23.615 3.240 ( 8.754 0.000 -5.466) 10.320 3.510 ( 23.023 0.000 11.394) 25.688 3.947 ( 16.500 0.000 -11.548) 20.140 4.566 ( -14.364 0.000 13.909) 19.995 5.048 ( -19.518 0.000 -14.405) 24.258 5.381 ( -10.858 0.000 1.448) 10.954 5.442 ( 26.198 0.000 13.127) 29.302 5.566 ( -12.334 0.000 -0.164) 12.335 5.844 ( 28.390 0.000 -10.422) 30.243 7.452 ( 0.933 0.000 3.893) 4.003 7.907 ( 9.714 0.000 2.406) 10.007 26.035 ( 19.132 0.000 -0.178) 19.133 28.075 ( -15.977 0.000 -0.191) 15.979 28.134 ( 13.806 0.000 -4.028) 14.381 28.405 ( 10.766 0.000 -0.277) 10.769 28.745 ( -3.416 0.000 -0.911) 3.536 30.313 ( -38.315 0.000 1.941) 38.364 ======================= Grid point 512 (90/112) ======================= q-point: ( 0.38 0.00 0.43) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.15e-04 1.15e-04 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| 2.783 ( 27.287 0.000 -5.296) 27.796 3.462 ( 12.887 0.000 -3.670) 13.399 3.974 ( 22.222 0.000 7.531) 23.464 4.239 ( -17.412 0.000 14.573) 22.706 4.291 ( 17.002 0.000 -7.790) 18.702 4.611 ( -22.486 0.000 -17.503) 28.495 5.128 ( -13.967 0.000 0.182) 13.969 5.291 ( -14.473 0.000 0.701) 14.490 5.917 ( 19.992 0.000 7.449) 21.335 6.304 ( 14.486 0.000 -2.442) 14.691 7.539 ( 8.133 0.000 2.460) 8.497 8.024 ( 1.511 0.000 2.622) 3.026 26.447 ( 21.016 0.000 -0.171) 21.016 27.719 ( -18.767 0.000 -0.181) 18.768 28.266 ( 3.711 0.000 -1.567) 4.028 28.615 ( -2.905 0.000 2.239) 3.668 28.722 ( 10.584 0.000 -4.296) 11.423 29.668 ( -25.147 0.000 0.178) 25.147 ======================= Grid point 513 (91/112) ======================= q-point: ( 0.46 0.00 0.43) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.15e-04 1.15e-04 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| 3.338 ( 26.313 0.000 -0.106) 26.313 3.742 ( 8.137 0.000 -3.761) 8.964 3.867 ( -13.093 0.000 7.133) 14.910 4.160 ( -20.856 0.000 -14.750) 25.545 4.408 ( 19.996 0.000 3.783) 20.351 4.624 ( 13.521 0.000 -3.734) 14.027 4.820 ( -14.212 0.000 0.835) 14.237 4.983 ( -15.554 0.000 -0.478) 15.561 6.253 ( 12.697 0.000 4.378) 13.431 6.416 ( -2.472 0.000 1.958) 3.154 7.762 ( 12.091 0.000 1.746) 12.217 7.967 ( -6.961 0.000 2.177) 7.293 26.883 ( 21.493 0.000 -0.170) 21.494 27.315 ( -20.679 0.000 -0.173) 20.680 28.353 ( 5.264 0.000 -1.042) 5.366 28.483 ( -7.168 0.000 -0.310) 7.175 28.976 ( 12.655 0.000 -1.538) 12.748 29.259 ( -15.947 0.000 -0.735) 15.964 ======================= Grid point 521 (92/112) ======================= q-point: ( 0.08 0.08 0.43) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.15e-04 1.15e-04 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| 1.955 ( -8.085 -8.085 25.492) 27.939 2.459 ( 11.631 11.631 23.081) 28.343 2.822 ( 9.203 9.203 -18.400) 22.538 3.264 ( 6.553 6.553 -20.841) 22.809 3.634 ( 17.147 17.147 20.950) 32.046 4.139 ( 15.441 15.441 -22.522) 31.370 5.406 ( -13.089 -13.089 8.875) 20.529 5.877 ( -9.222 -9.222 -6.020) 14.365 5.883 ( 3.244 3.244 7.554) 8.838 6.107 ( 1.162 1.162 -5.217) 5.470 6.941 ( 10.649 10.649 -0.871) 15.085 7.650 ( -5.998 -5.998 3.660) 9.238 25.141 ( -0.821 -0.821 -0.093) 1.165 26.191 ( 42.096 42.096 -6.288) 59.863 28.296 ( -0.134 -0.134 0.083) 0.207 28.588 ( -8.405 -8.405 -0.253) 11.890 28.860 ( 4.686 4.686 -0.189) 6.630 32.948 ( -34.317 -34.317 3.714) 48.674 ======================= Grid point 522 (93/112) ======================= q-point: ( 0.15 0.08 0.43) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.15e-04 1.15e-04 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| 1.852 ( 0.194 3.325 12.688) 13.118 2.757 ( 17.117 11.679 20.351) 29.045 2.998 ( 6.683 0.869 -15.819) 17.195 3.440 ( 10.636 6.935 -20.105) 23.779 4.126 ( 30.099 13.623 23.536) 40.565 4.585 ( 26.243 10.596 -19.292) 34.251 5.146 ( -11.796 -9.738 10.888) 18.776 5.655 ( -12.353 -9.995 -8.476) 18.010 5.872 ( -3.868 11.043 7.423) 13.857 6.073 ( -4.628 7.456 -5.828) 10.534 7.224 ( 15.706 -1.903 1.139) 15.862 7.522 ( -5.498 -5.141 3.177) 8.170 25.226 ( 8.502 -10.715 -0.095) 13.679 27.126 ( 45.527 35.923 -8.080) 58.553 28.293 ( -0.060 -0.517 0.138) 0.539 28.389 ( -11.089 -13.558 -0.272) 17.518 28.939 ( 2.862 9.389 -0.204) 9.818 32.061 ( -49.028 -24.292 4.829) 54.929 ======================= Grid point 523 (94/112) ======================= q-point: ( 0.23 0.08 0.43) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.15e-04 1.15e-04 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 ( 13.807 10.450 1.375) 17.370 3.081 ( 9.133 2.033 -3.508) 9.993 3.183 ( 17.691 8.627 11.128) 22.610 3.693 ( 13.966 6.209 -17.338) 23.113 4.684 ( 11.042 2.677 15.478) 19.201 4.976 ( 10.527 -0.060 13.401) 17.041 5.140 ( 15.537 -0.210 -10.141) 18.555 5.420 ( -3.549 -4.668 -13.231) 14.472 5.747 ( -7.779 13.341 4.843) 16.185 5.923 ( -9.824 10.279 -4.710) 14.978 7.416 ( -1.428 -5.372 5.706) 7.966 7.565 ( 13.468 -7.348 0.056) 15.342 25.465 ( 14.449 -16.197 -0.143) 21.706 27.936 ( 31.948 27.937 -6.636) 42.955 28.134 ( -13.906 -17.436 -0.295) 22.304 28.303 ( 1.988 -0.385 0.140) 2.030 28.970 ( -0.037 12.364 -0.356) 12.369 31.070 ( -45.886 -14.478 3.661) 48.255 ======================= Grid point 524 (95/112) ======================= q-point: ( 0.31 0.08 0.43) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.15e-04 1.15e-04 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| 2.380 ( 22.537 11.552 -4.280) 25.684 3.252 ( 9.624 1.564 -4.813) 10.873 3.609 ( 21.989 8.657 12.932) 26.939 4.001 ( 16.007 5.230 -13.442) 21.547 4.538 ( -13.339 -2.454 13.223) 18.942 4.965 ( -17.723 -6.698 -13.355) 23.180 5.415 ( 12.413 3.899 7.794) 15.167 5.552 ( 0.712 9.319 7.550) 12.015 5.685 ( -12.093 10.067 -2.714) 15.968 5.864 ( 24.890 2.239 -8.888) 26.524 7.406 ( 1.469 -4.355 3.850) 5.995 7.811 ( 9.448 -9.357 2.123) 13.466 25.802 ( 18.277 -19.191 -0.169) 26.502 27.821 ( -16.656 -20.073 -0.215) 26.084 28.256 ( 2.832 3.882 -1.368) 4.996 28.550 ( 19.264 18.368 -2.272) 26.714 28.928 ( -4.195 12.815 -1.123) 13.531 30.246 ( -34.061 -5.866 1.517) 34.595 ======================= Grid point 525 (96/112) ======================= q-point: ( 0.38 0.08 0.43) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.15e-04 1.15e-04 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| 2.878 ( 25.506 9.085 -4.284) 27.413 3.486 ( 13.241 2.390 -3.633) 13.936 4.058 ( 21.658 7.503 8.848) 24.569 4.229 ( -15.335 -0.654 13.511) 20.448 4.342 ( 15.594 4.646 -8.608) 18.408 4.573 ( -20.031 -2.969 -16.143) 25.897 5.233 ( -14.408 9.845 0.238) 17.452 5.376 ( -15.523 7.591 0.227) 17.282 5.925 ( 18.334 0.825 6.712) 19.542 6.279 ( 13.202 -2.337 -2.100) 13.571 7.499 ( 8.013 -3.753 2.426) 9.175 7.931 ( 2.040 -9.014 2.453) 9.562 26.199 ( 20.446 -20.913 -0.179) 29.248 27.457 ( -18.926 -21.518 -0.200) 28.657 28.306 ( 3.105 1.321 -0.837) 3.477 28.758 ( -6.826 9.566 2.359) 11.986 28.914 ( 11.103 17.725 -4.860) 21.473 29.693 ( -20.511 3.211 -0.112) 20.761 ======================= Grid point 526 (97/112) ======================= q-point: ( 0.46 0.08 0.43) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.15e-04 1.15e-04 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| 3.393 ( 24.322 5.269 0.964) 24.905 3.775 ( 9.838 3.147 -4.364) 11.213 3.873 ( -13.712 0.720 7.640) 15.713 4.163 ( -19.338 0.422 -13.647) 23.673 4.486 ( 19.701 7.161 4.063) 21.352 4.666 ( 13.024 4.042 -4.355) 14.315 4.920 ( -14.031 9.439 0.412) 16.915 5.051 ( -15.903 6.356 -0.351) 17.129 6.235 ( 11.696 -1.672 3.944) 12.455 6.383 ( -2.109 -3.091 1.774) 4.141 7.708 ( 10.969 -5.141 1.790) 12.245 7.890 ( -5.919 -7.396 2.130) 9.709 26.626 ( 21.133 -21.818 -0.183) 30.376 27.053 ( -20.525 -22.036 -0.189) 30.115 28.400 ( 6.335 1.950 -0.683) 6.664 28.566 ( -9.635 4.371 -0.057) 10.580 29.144 ( 10.681 15.719 -1.931) 19.102 29.370 ( -12.371 11.134 -0.968) 16.671 ======================= Grid point 535 (98/112) ======================= q-point: ( 0.15 0.15 0.43) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.15e-04 1.15e-04 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| 1.997 ( 11.225 11.225 5.648) 16.850 3.039 ( 3.649 3.649 -12.354) 13.389 3.053 ( 16.049 16.049 22.758) 32.141 3.624 ( 10.749 10.749 -22.620) 27.253 4.500 ( 20.833 20.833 19.671) 35.426 4.868 ( 12.749 12.749 -12.697) 22.052 4.978 ( -2.543 -2.543 9.033) 9.722 5.443 ( -9.831 -9.831 -10.720) 17.556 6.031 ( 3.236 3.236 9.075) 10.163 6.206 ( 4.168 4.168 -6.698) 8.922 7.206 ( 1.207 1.207 2.709) 3.202 7.403 ( -5.493 -5.493 1.830) 7.981 25.096 ( -1.349 -1.349 0.106) 1.910 27.910 ( 37.497 37.497 -7.396) 53.542 28.086 ( -15.941 -15.941 -0.289) 22.546 28.279 ( -0.732 -0.732 0.125) 1.043 29.107 ( 6.645 6.645 -0.249) 9.401 31.420 ( -35.952 -35.952 4.131) 51.011 ======================= Grid point 536 (99/112) ======================= q-point: ( 0.23 0.15 0.43) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.15e-04 1.15e-04 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| 2.302 ( 18.143 18.753 -0.319) 26.095 3.141 ( 6.731 4.232 -7.181) 10.714 3.409 ( 18.473 12.205 20.407) 30.111 3.870 ( 13.308 10.993 -21.311) 27.425 4.667 ( -6.485 -4.237 11.559) 13.915 5.064 ( -4.813 -6.175 -10.184) 12.846 5.102 ( 19.424 10.792 15.210) 26.928 5.448 ( 16.149 7.460 -12.459) 21.718 6.009 ( -4.802 10.109 7.551) 13.500 6.176 ( -7.323 14.551 -5.892) 17.322 7.260 ( 1.166 -9.944 7.459) 12.485 7.369 ( 5.049 -10.412 -2.319) 11.802 25.167 ( 7.845 -11.171 0.077) 13.651 27.742 ( -17.730 -20.313 -0.266) 26.963 28.262 ( -0.509 -0.715 -0.064) 0.880 28.585 ( 27.646 29.821 -4.891) 40.957 29.192 ( 1.249 8.422 -0.730) 8.546 30.691 ( -33.474 -20.913 2.370) 39.541 ======================= Grid point 537 (100/112) ======================= q-point: ( 0.31 0.15 0.43) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.15e-04 1.15e-04 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| 2.709 ( 21.029 19.980 -3.043) 29.166 3.316 ( 10.444 4.817 -3.997) 12.176 3.805 ( 20.275 9.126 16.159) 27.486 4.160 ( 14.765 10.324 -16.636) 24.522 4.478 ( -10.813 -3.184 12.236) 16.637 4.819 ( -14.286 -7.163 -12.773) 20.459 5.536 ( 17.978 7.647 8.411) 21.271 5.743 ( -0.826 7.047 2.530) 7.533 5.929 ( -5.072 12.195 -3.907) 13.774 5.972 ( 1.446 10.600 -2.522) 10.991 7.285 ( 2.892 -7.212 4.121) 8.796 7.537 ( 8.570 -17.047 0.869) 19.099 25.396 ( 14.185 -18.352 -0.031) 23.194 27.365 ( -19.211 -23.621 -0.227) 30.447 28.260 ( 0.529 -1.601 -0.168) 1.695 29.014 ( 9.911 18.821 2.689) 21.441 29.157 ( -0.438 11.652 -6.359) 13.281 30.125 ( -20.857 -4.327 0.435) 21.305 ======================= Grid point 538 (101/112) ======================= q-point: ( 0.38 0.15 0.43) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.15e-04 1.15e-04 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| 3.139 ( 20.796 16.012 -1.756) 26.304 3.562 ( 13.545 5.119 -3.636) 14.930 4.198 ( -1.038 1.577 14.824) 14.944 4.252 ( 8.889 6.219 8.807) 13.973 4.468 ( 7.326 5.727 -10.623) 14.118 4.525 ( -7.626 0.642 -14.709) 16.581 5.498 ( -14.689 14.796 2.074) 20.952 5.562 ( -16.559 9.950 -0.993) 19.344 5.953 ( 13.450 2.005 4.432) 14.303 6.221 ( 9.507 -2.816 -1.099) 9.976 7.393 ( 7.535 -6.373 2.425) 10.163 7.668 ( 3.753 -16.216 1.868) 16.749 25.729 ( 18.111 -22.969 -0.116) 29.251 26.961 ( -20.282 -25.662 -0.194) 32.710 28.293 ( 2.936 -2.111 -0.313) 3.630 28.853 ( -14.023 -1.096 1.504) 14.146 29.357 ( 10.724 23.238 -4.177) 25.932 29.831 ( -9.402 10.246 -0.643) 13.921 ======================= Grid point 539 (102/112) ======================= q-point: ( 0.46 0.15 0.43) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.15e-04 1.15e-04 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| 3.546 ( 18.961 9.538 3.476) 21.508 3.861 ( 15.449 4.495 -6.883) 17.500 3.909 ( -16.462 3.576 9.906) 19.543 4.184 ( -15.981 1.709 -11.470) 19.745 4.660 ( 19.322 8.510 5.249) 21.756 4.784 ( 11.859 7.600 -5.964) 15.295 5.173 ( -14.902 14.180 0.171) 20.571 5.219 ( -15.192 9.401 -0.319) 17.868 6.192 ( 8.997 -2.281 2.680) 9.661 6.301 ( -1.270 -4.476 1.247) 4.817 7.562 ( 7.895 -8.871 1.909) 12.028 7.678 ( -2.881 -12.933 1.977) 13.397 26.122 ( 20.152 -25.509 -0.159) 32.509 26.541 ( -20.728 -26.335 -0.177) 33.514 28.390 ( 6.888 -2.506 -0.304) 7.336 28.580 ( -11.730 -2.687 0.135) 12.035 29.540 ( 7.536 21.005 -2.309) 22.435 29.679 ( -6.530 17.462 -1.330) 18.691 ======================= Grid point 549 (103/112) ======================= q-point: ( 0.23 0.23 0.43) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.15e-04 1.15e-04 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| 2.729 ( 22.089 22.089 -1.663) 31.282 3.261 ( 7.553 7.553 -5.238) 11.897 3.663 ( 12.954 12.954 19.349) 26.645 4.126 ( 13.569 13.569 -20.096) 27.786 4.554 ( -6.455 -6.455 11.712) 14.849 4.884 ( -9.721 -9.721 -11.438) 17.884 5.398 ( 15.900 15.900 10.828) 24.957 5.656 ( 11.393 11.393 -7.808) 17.905 6.133 ( 2.024 2.024 5.482) 6.185 6.432 ( 6.287 6.287 -3.241) 9.464 7.041 ( -7.897 -7.897 7.435) 13.416 7.208 ( -4.595 -4.595 -2.757) 7.059 25.038 ( -1.354 -1.354 0.125) 1.919 27.316 ( -21.285 -21.285 -0.241) 30.103 28.236 ( -1.294 -1.294 0.048) 1.831 29.111 ( 17.372 17.372 1.778) 24.632 29.289 ( 3.250 3.250 -5.917) 7.492 30.303 ( -14.997 -14.997 0.640) 21.219 ======================= Grid point 550 (104/112) ======================= q-point: ( 0.31 0.23 0.43) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.15e-04 1.15e-04 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| 3.163 ( 19.572 23.719 -1.618) 30.794 3.447 ( 10.715 7.950 -3.190) 13.718 3.959 ( 16.530 6.360 14.318) 22.775 4.392 ( 2.284 5.443 -0.993) 5.986 4.425 ( 3.825 4.136 -2.248) 6.065 4.681 ( -10.078 -6.315 -12.239) 17.066 5.709 ( 13.532 8.672 6.434) 17.312 5.834 ( 3.022 2.867 -2.319) 4.768 6.119 ( -1.127 7.158 3.764) 8.166 6.297 ( -16.142 17.831 -2.239) 24.156 7.077 ( 8.565 -18.425 5.993) 21.184 7.194 ( 3.134 -9.780 -2.565) 10.585 25.102 ( 7.210 -9.986 0.014) 12.317 26.878 ( -21.512 -23.732 -0.201) 32.032 28.219 ( -0.201 -2.125 -0.027) 2.135 29.048 ( -13.432 -8.145 2.793) 15.955 29.558 ( 14.684 20.349 -5.961) 25.792 30.116 ( -4.220 3.184 -0.447) 5.305 ======================= Grid point 551 (105/112) ======================= q-point: ( 0.38 0.23 0.43) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.15e-04 1.15e-04 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| 3.507 ( 14.270 19.236 1.820) 24.021 3.694 ( 13.140 7.870 -4.055) 15.844 4.207 ( -6.705 0.673 12.680) 14.359 4.366 ( 17.082 3.622 6.252) 18.547 4.466 ( -9.347 -0.857 -9.984) 13.704 4.702 ( 13.878 10.957 -10.455) 20.542 5.682 ( -13.313 3.239 1.437) 13.777 5.847 ( -16.951 15.741 1.805) 23.203 6.001 ( 6.566 2.333 1.269) 7.083 6.194 ( 3.526 0.931 -0.407) 3.669 7.248 ( 7.209 -9.261 3.703) 12.307 7.305 ( 6.172 -16.452 -0.321) 17.575 25.317 ( 13.464 -16.740 -0.108) 21.483 26.442 ( -21.124 -24.692 -0.181) 32.495 28.237 ( 2.180 -3.069 -0.100) 3.765 28.746 ( -14.650 -8.238 0.998) 16.837 29.799 ( 9.188 19.343 -3.759) 21.741 30.069 ( -1.541 11.904 -0.991) 12.044 ======================= Grid point 552 (106/112) ======================= q-point: ( 0.46 0.23 0.43) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.15e-04 1.15e-04 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| 3.767 ( 11.689 11.656 6.060) 17.585 3.941 ( 5.105 4.169 -1.007) 6.668 4.036 ( -2.700 8.012 3.675) 9.219 4.234 ( -11.659 3.231 -9.002) 15.080 4.794 ( 20.001 4.696 4.096) 20.950 4.965 ( 8.887 9.122 -4.599) 13.540 5.376 ( -12.868 5.472 0.534) 13.993 5.462 ( -16.592 11.960 -0.838) 20.470 6.157 ( 5.940 -0.628 1.069) 6.068 6.227 ( -0.854 -2.042 0.489) 2.267 7.364 ( 3.859 -10.073 2.184) 11.006 7.390 ( 1.542 -14.208 1.501) 14.370 25.637 ( 17.568 -21.360 -0.171) 27.657 26.022 ( -19.952 -23.955 -0.182) 31.176 28.317 ( 5.911 -4.287 -0.072) 7.302 28.485 ( -10.585 -6.058 0.214) 12.198 29.945 ( 5.390 17.979 -2.502) 18.936 30.027 ( -2.853 15.831 -1.627) 16.168 ======================= Grid point 563 (107/112) ======================= q-point: ( 0.31 0.31 0.43) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.15e-04 1.15e-04 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| 3.612 ( 14.341 14.341 0.848) 20.300 3.654 ( 16.283 16.283 -3.107) 23.237 4.099 ( 8.682 8.682 10.892) 16.413 4.339 ( -3.182 -3.182 9.893) 10.868 4.560 ( -5.493 -5.493 -10.546) 13.098 4.666 ( 12.005 12.005 -11.512) 20.512 5.806 ( -1.836 -1.836 2.441) 3.564 5.922 ( 7.251 7.251 0.422) 10.264 6.206 ( 1.548 1.548 3.490) 4.120 6.569 ( -14.542 -14.542 2.604) 20.730 6.686 ( 5.922 5.922 -1.585) 8.524 7.118 ( 0.108 0.108 0.633) 0.651 24.993 ( -0.786 -0.786 -0.079) 1.114 26.405 ( -22.487 -22.487 -0.181) 31.802 28.183 ( -1.212 -1.212 0.018) 1.715 28.815 ( -13.094 -13.094 1.406) 18.570 29.908 ( 13.954 13.954 -4.404) 20.219 30.209 ( 4.815 4.815 -0.870) 6.864 ======================= Grid point 564 (108/112) ======================= q-point: ( 0.38 0.31 0.43) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.15e-04 1.15e-04 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| 3.830 ( 9.703 10.176 1.403) 14.130 3.941 ( 8.832 17.098 0.700) 19.257 4.241 ( -1.641 3.319 9.341) 10.048 4.394 ( 7.683 -0.336 -1.344) 7.807 4.477 ( 4.935 1.820 -2.584) 5.860 4.906 ( 11.732 8.685 -8.288) 16.786 5.661 ( -11.650 -4.765 2.218) 12.781 6.018 ( -10.576 -1.208 -0.574) 10.660 6.118 ( -5.760 8.973 3.165) 11.122 6.239 ( -1.121 1.790 -0.586) 2.192 6.949 ( 11.603 -11.134 0.436) 16.087 7.158 ( 2.691 -3.673 1.507) 4.797 25.060 ( 7.059 -8.299 -0.193) 10.897 25.967 ( -20.357 -21.703 -0.193) 29.757 28.178 ( 0.933 -2.487 0.055) 2.657 28.556 ( -11.677 -9.646 0.676) 15.161 30.134 ( 8.369 13.415 -3.415) 16.176 30.287 ( 2.552 9.044 -1.323) 9.490 ======================= Grid point 565 (109/112) ======================= q-point: ( 0.46 0.31 0.43) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.15e-04 1.15e-04 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| 3.994 ( 5.918 9.543 5.180) 12.366 4.052 ( 1.453 7.144 2.952) 7.865 4.215 ( 1.659 9.366 1.502) 9.629 4.314 ( -6.115 4.584 -5.497) 9.414 4.860 ( 20.606 1.940 2.969) 20.909 5.121 ( 4.250 5.608 -3.106) 7.691 5.402 ( -7.554 -2.750 0.285) 8.044 5.608 ( -19.177 1.429 -2.161) 19.351 6.184 ( 3.512 3.183 0.577) 4.775 6.230 ( -1.031 1.753 0.281) 2.053 7.128 ( 5.833 -9.782 1.238) 11.456 7.189 ( -0.301 -7.081 1.621) 7.270 25.268 ( 13.038 -14.505 -0.243) 19.505 25.581 ( -17.326 -19.029 -0.228) 25.736 28.228 ( 4.179 -4.155 0.128) 5.895 28.353 ( -8.085 -6.480 0.300) 10.366 30.259 ( 4.128 12.711 -2.608) 13.617 30.307 ( -0.630 11.385 -1.910) 11.561 ======================= Grid point 577 (110/112) ======================= q-point: ( 0.38 0.38 0.43) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.15e-04 1.15e-04 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| 4.013 ( 8.189 8.189 0.151) 11.582 4.179 ( 4.540 4.540 7.943) 10.214 4.382 ( 5.240 5.240 6.762) 10.032 4.384 ( 1.672 1.672 -4.734) 5.292 4.567 ( 10.382 10.382 -1.300) 14.740 5.062 ( 7.223 7.223 -6.949) 12.355 5.506 ( -10.196 -10.196 3.133) 14.755 5.863 ( -14.164 -14.164 -2.840) 20.232 6.218 ( 2.061 2.061 1.010) 3.085 6.256 ( 0.889 0.889 2.335) 2.652 6.900 ( 4.367 4.367 -0.739) 6.221 7.116 ( -0.948 -0.948 1.610) 2.095 24.976 ( -0.092 -0.092 -0.288) 0.317 25.564 ( -17.649 -17.649 -0.238) 24.960 28.144 ( -0.673 -0.673 0.190) 0.970 28.371 ( -8.167 -8.167 0.494) 11.560 30.350 ( 7.950 7.950 -3.049) 11.649 30.430 ( 4.971 4.971 -1.727) 7.239 ======================= Grid point 578 (111/112) ======================= q-point: ( 0.46 0.38 0.43) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.15e-04 1.15e-04 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| 4.151 ( 4.937 6.754 1.533) 8.506 4.209 ( -0.789 6.714 4.428) 8.081 4.395 ( 1.448 6.955 0.731) 7.141 4.425 ( -0.779 6.578 1.890) 6.889 4.890 ( 17.489 1.643 1.536) 17.633 5.186 ( -3.836 0.747 -1.289) 4.115 5.299 ( -0.362 -6.074 -1.347) 6.232 5.534 ( -15.838 -7.448 -4.088) 17.973 6.250 ( 1.238 2.440 0.990) 2.910 6.265 ( -0.171 1.241 1.259) 1.776 7.015 ( 5.285 -1.562 0.128) 5.512 7.091 ( -2.141 -2.705 1.044) 3.604 25.048 ( 6.970 -7.055 -0.325) 9.922 25.252 ( -12.795 -13.093 -0.296) 18.309 28.157 ( 2.098 -2.647 0.299) 3.391 28.232 ( -5.309 -5.107 0.389) 7.377 30.464 ( 3.341 7.437 -2.635) 8.568 30.489 ( 0.821 6.506 -2.181) 6.911 ======================= Grid point 591 (112/112) ======================= q-point: ( 0.46 0.46 0.43) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.15e-04 1.15e-04 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| 4.268 ( 4.117 4.117 1.359) 5.978 4.297 ( 1.545 1.545 1.719) 2.780 4.500 ( 3.650 3.650 3.402) 6.183 4.526 ( 1.769 1.769 5.464) 6.010 4.961 ( 5.855 5.855 0.594) 8.301 5.108 ( -7.462 -7.462 2.006) 10.743 5.255 ( 2.297 2.297 -5.384) 6.288 5.363 ( -7.882 -7.882 -4.957) 12.199 6.277 ( 0.493 0.493 1.317) 1.490 6.279 ( 0.262 0.262 1.663) 1.704 7.027 ( 1.651 1.651 -0.213) 2.345 7.057 ( -1.233 -1.233 0.247) 1.761 24.978 ( 0.093 0.093 -0.367) 0.390 25.049 ( -6.764 -6.764 -0.353) 9.572 28.127 ( -0.183 -0.183 0.410) 0.485 28.152 ( -2.646 -2.646 0.438) 3.768 30.566 ( 2.657 2.657 -2.571) 4.553 30.574 ( 1.859 1.859 -2.413) 3.568 =================== 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 10.0 694.352 694.352 507.340 -0.000 -0.000 0.000 3/21294 20.0 369.183 369.183 241.799 -0.000 -0.000 0.000 3/21294 30.0 148.970 148.970 80.539 -0.000 -0.000 0.000 3/21294 40.0 75.445 75.445 39.592 -0.000 -0.000 0.000 3/21294 50.0 48.898 48.898 26.337 -0.000 -0.000 0.000 3/21294 60.0 37.068 37.068 20.681 -0.000 -0.000 0.000 3/21294 70.0 30.718 30.718 17.641 -0.000 -0.000 0.000 3/21294 80.0 26.767 26.767 15.695 -0.000 -0.000 0.000 3/21294 90.0 24.018 24.018 14.288 -0.000 -0.000 0.000 3/21294 100.0 21.945 21.945 13.186 -0.000 -0.000 0.000 3/21294 110.0 20.290 20.290 12.277 -0.000 -0.000 0.000 3/21294 120.0 18.916 18.916 11.502 -0.000 -0.000 0.000 3/21294 130.0 17.741 17.741 10.826 -0.000 -0.000 0.000 3/21294 140.0 16.716 16.716 10.227 -0.000 -0.000 0.000 3/21294 150.0 15.809 15.809 9.691 -0.000 -0.000 0.000 3/21294 160.0 14.997 14.997 9.205 -0.000 -0.000 0.000 3/21294 170.0 14.262 14.262 8.762 -0.000 -0.000 0.000 3/21294 180.0 13.593 13.593 8.356 -0.000 -0.000 0.000 3/21294 190.0 12.980 12.980 7.982 -0.000 -0.000 0.000 3/21294 200.0 12.417 12.417 7.636 -0.000 -0.000 0.000 3/21294 210.0 11.896 11.896 7.315 -0.000 -0.000 0.000 3/21294 220.0 11.413 11.413 7.016 -0.000 -0.000 0.000 3/21294 230.0 10.965 10.965 6.738 -0.000 -0.000 0.000 3/21294 240.0 10.547 10.547 6.478 -0.000 -0.000 0.000 3/21294 250.0 10.157 10.157 6.235 -0.000 -0.000 0.000 3/21294 260.0 9.793 9.793 6.007 -0.000 -0.000 0.000 3/21294 270.0 9.451 9.451 5.793 -0.000 -0.000 0.000 3/21294 280.0 9.131 9.131 5.592 -0.000 -0.000 0.000 3/21294 290.0 8.830 8.830 5.403 -0.000 -0.000 0.000 3/21294 300.0 8.548 8.548 5.226 -0.000 -0.000 0.000 3/21294 310.0 8.281 8.281 5.058 -0.000 -0.000 0.000 3/21294 320.0 8.030 8.030 4.901 -0.000 -0.000 0.000 3/21294 330.0 7.793 7.793 4.752 -0.000 -0.000 0.000 3/21294 340.0 7.568 7.568 4.611 -0.000 -0.000 0.000 3/21294 350.0 7.356 7.356 4.477 -0.000 -0.000 0.000 3/21294 360.0 7.155 7.155 4.351 -0.000 -0.000 0.000 3/21294 370.0 6.964 6.964 4.232 -0.000 -0.000 0.000 3/21294 380.0 6.783 6.783 4.118 -0.000 -0.000 0.000 3/21294 390.0 6.611 6.611 4.010 -0.000 -0.000 0.000 3/21294 400.0 6.447 6.447 3.907 -0.000 -0.000 0.000 3/21294 410.0 6.291 6.291 3.810 -0.000 -0.000 0.000 3/21294 420.0 6.142 6.142 3.717 -0.000 -0.000 0.000 3/21294 430.0 6.000 6.000 3.628 -0.000 -0.000 0.000 3/21294 440.0 5.865 5.865 3.544 -0.000 -0.000 0.000 3/21294 450.0 5.735 5.735 3.463 -0.000 -0.000 0.000 3/21294 460.0 5.611 5.611 3.385 -0.000 -0.000 0.000 3/21294 470.0 5.492 5.492 3.311 -0.000 -0.000 0.000 3/21294 480.0 5.378 5.378 3.241 -0.000 -0.000 0.000 3/21294 490.0 5.269 5.269 3.173 -0.000 -0.000 0.000 3/21294 500.0 5.164 5.164 3.108 -0.000 -0.000 0.000 3/21294 510.0 5.063 5.063 3.045 -0.000 -0.000 0.000 3/21294 520.0 4.966 4.966 2.985 -0.000 -0.000 0.000 3/21294 530.0 4.872 4.872 2.927 -0.000 -0.000 0.000 3/21294 540.0 4.783 4.783 2.872 -0.000 -0.000 0.000 3/21294 550.0 4.696 4.696 2.818 -0.000 -0.000 0.000 3/21294 560.0 4.612 4.612 2.767 -0.000 -0.000 0.000 3/21294 570.0 4.532 4.532 2.717 -0.000 -0.000 0.000 3/21294 580.0 4.454 4.454 2.669 -0.000 -0.000 0.000 3/21294 590.0 4.379 4.379 2.623 -0.000 -0.000 0.000 3/21294 600.0 4.306 4.306 2.578 -0.000 -0.000 0.000 3/21294 610.0 4.236 4.236 2.535 -0.000 -0.000 0.000 3/21294 620.0 4.168 4.168 2.493 -0.000 -0.000 0.000 3/21294 630.0 4.102 4.102 2.453 -0.000 -0.000 0.000 3/21294 640.0 4.039 4.039 2.414 -0.000 -0.000 0.000 3/21294 650.0 3.977 3.977 2.376 -0.000 -0.000 0.000 3/21294 660.0 3.917 3.917 2.340 -0.000 -0.000 0.000 3/21294 670.0 3.859 3.859 2.304 -0.000 -0.000 0.000 3/21294 680.0 3.802 3.802 2.270 -0.000 -0.000 0.000 3/21294 690.0 3.748 3.748 2.236 -0.000 -0.000 0.000 3/21294 700.0 3.694 3.694 2.204 -0.000 -0.000 0.000 3/21294 710.0 3.643 3.643 2.172 -0.000 -0.000 0.000 3/21294 720.0 3.593 3.593 2.142 -0.000 -0.000 0.000 3/21294 730.0 3.544 3.544 2.112 -0.000 -0.000 0.000 3/21294 740.0 3.496 3.496 2.083 -0.000 -0.000 0.000 3/21294 750.0 3.450 3.450 2.055 -0.000 -0.000 0.000 3/21294 760.0 3.405 3.405 2.028 -0.000 -0.000 0.000 3/21294 770.0 3.361 3.361 2.001 -0.000 -0.000 0.000 3/21294 780.0 3.318 3.318 1.975 -0.000 -0.000 0.000 3/21294 790.0 3.277 3.277 1.950 -0.000 -0.000 0.000 3/21294 800.0 3.236 3.236 1.925 -0.000 -0.000 0.000 3/21294 810.0 3.196 3.196 1.901 -0.000 -0.000 0.000 3/21294 820.0 3.158 3.158 1.878 -0.000 -0.000 0.000 3/21294 830.0 3.120 3.120 1.855 -0.000 -0.000 0.000 3/21294 840.0 3.083 3.083 1.833 -0.000 -0.000 0.000 3/21294 850.0 3.047 3.047 1.811 -0.000 -0.000 0.000 3/21294 860.0 3.012 3.012 1.790 -0.000 -0.000 0.000 3/21294 870.0 2.978 2.978 1.769 -0.000 -0.000 0.000 3/21294 880.0 2.944 2.944 1.749 -0.000 -0.000 0.000 3/21294 890.0 2.912 2.912 1.729 -0.000 -0.000 0.000 3/21294 900.0 2.880 2.880 1.710 -0.000 -0.000 0.000 3/21294 910.0 2.848 2.848 1.691 -0.000 -0.000 0.000 3/21294 920.0 2.818 2.818 1.672 -0.000 -0.000 0.000 3/21294 930.0 2.788 2.788 1.654 -0.000 -0.000 0.000 3/21294 940.0 2.758 2.758 1.637 -0.000 -0.000 0.000 3/21294 950.0 2.730 2.730 1.619 -0.000 -0.000 0.000 3/21294 960.0 2.701 2.701 1.602 -0.000 -0.000 0.000 3/21294 970.0 2.674 2.674 1.586 -0.000 -0.000 0.000 3/21294 980.0 2.647 2.647 1.570 -0.000 -0.000 0.000 3/21294 990.0 2.620 2.620 1.554 -0.000 -0.000 0.000 3/21294 1000.0 2.594 2.594 1.538 -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 05:41:35]------------------------- _ ___ _ __ __| | / _ \ '_ \ / _` | | __/ | | | (_| | \___|_| |_|\__,_|