----------------------------- ------- calculate fc2 ------- ----------------------------- _ _ __ | |__ ___ _ __ ___ _ __ _ _ | '_ \| '_ \ / _ \| '_ \ / _ \ | '_ \| | | | | |_) | | | | (_) | | | | (_) || |_) | |_| | | .__/|_| |_|\___/|_| |_|\___(_) .__/ \__, | |_| |_| |___/ 2.47.1 -------------------------[time 2026-01-08 23:11:19]------------------------- 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 1] Primitive matrix: [1. 0. 0.] [0. 1. 0.] [0. 0. 1.] Spacegroup: P4_2/nmc (137) Number of symmetry operations in supercell: 144 ------------------------------ primitive cell ------------------------------ Lattice vectors: a 3.708353310000000 0.000000000000000 0.000000000000000 b 0.000000000000000 3.708353310000000 0.000000000000000 c 0.000000000000000 0.000000000000000 11.961684350000001 Atomic positions (fractional): *1 Li 0.00000000000000 0.00000000000000 0.50000000000000 6.941 2 Li 0.50000000000000 0.50000000000000 0.00000000000000 6.941 *3 Li 0.50000000000000 0.00000000000000 0.17539427106130 6.941 4 Li 0.00000000000000 0.50000000000000 0.32460572893870 6.941 5 Li 0.00000000000000 0.50000000000000 0.82460572893870 6.941 6 Li 0.50000000000000 0.00000000000000 0.67539427106130 6.941 *7 Cu 0.00000000000000 0.00000000000000 0.00000000000000 63.546 8 Cu 0.50000000000000 0.50000000000000 0.50000000000000 63.546 *9 S 0.00000000000000 0.50000000000000 0.12173868086420 32.065 10 S 0.50000000000000 0.00000000000000 0.37826131913580 32.065 11 S 0.00000000000000 0.50000000000000 0.62173868086420 32.065 12 S 0.50000000000000 0.00000000000000 0.87826131913580 32.065 -------------------------------- unit cell --------------------------------- Lattice vectors: a 3.708353310000000 0.000000000000000 0.000000000000000 b 0.000000000000000 3.708353310000000 0.000000000000000 c 0.000000000000000 0.000000000000000 11.961684350000001 Atomic positions (fractional): *1 Li 0.00000000000000 0.00000000000000 0.50000000000000 6.941 > 1 2 Li 0.50000000000000 0.50000000000000 0.00000000000000 6.941 > 2 *3 Li 0.50000000000000 0.00000000000000 0.17539427106130 6.941 > 3 4 Li 0.00000000000000 0.50000000000000 0.32460572893870 6.941 > 4 5 Li 0.00000000000000 0.50000000000000 0.82460572893870 6.941 > 5 6 Li 0.50000000000000 0.00000000000000 0.67539427106130 6.941 > 6 *7 Cu 0.00000000000000 0.00000000000000 0.00000000000000 63.546 > 7 8 Cu 0.50000000000000 0.50000000000000 0.50000000000000 63.546 > 8 *9 S 0.00000000000000 0.50000000000000 0.12173868086420 32.065 > 9 10 S 0.50000000000000 0.00000000000000 0.37826131913580 32.065 > 10 11 S 0.00000000000000 0.50000000000000 0.62173868086420 32.065 > 11 12 S 0.50000000000000 0.00000000000000 0.87826131913580 32.065 > 12 -------------------------------- super cell -------------------------------- Lattice vectors: a 11.125059930000001 0.000000000000000 0.000000000000000 b 0.000000000000000 11.125059930000001 0.000000000000000 c 0.000000000000000 0.000000000000000 11.961684350000001 Atomic positions (fractional): *1 Li 0.00000000000000 0.00000000000000 0.50000000000000 6.941 > 1 2 Li 0.33333333333333 0.00000000000000 0.50000000000000 6.941 > 1 3 Li 0.66666666666667 0.00000000000000 0.50000000000000 6.941 > 1 4 Li 0.00000000000000 0.33333333333333 0.50000000000000 6.941 > 1 5 Li 0.33333333333333 0.33333333333333 0.50000000000000 6.941 > 1 6 Li 0.66666666666667 0.33333333333333 0.50000000000000 6.941 > 1 7 Li 0.00000000000000 0.66666666666667 0.50000000000000 6.941 > 1 8 Li 0.33333333333333 0.66666666666667 0.50000000000000 6.941 > 1 9 Li 0.66666666666667 0.66666666666667 0.50000000000000 6.941 > 1 10 Li 0.16666666666667 0.16666666666667 0.00000000000000 6.941 > 2 11 Li 0.50000000000000 0.16666666666667 0.00000000000000 6.941 > 2 12 Li 0.83333333333333 0.16666666666667 0.00000000000000 6.941 > 2 13 Li 0.16666666666667 0.50000000000000 0.00000000000000 6.941 > 2 14 Li 0.50000000000000 0.50000000000000 0.00000000000000 6.941 > 2 15 Li 0.83333333333333 0.50000000000000 0.00000000000000 6.941 > 2 16 Li 0.16666666666667 0.83333333333333 0.00000000000000 6.941 > 2 17 Li 0.50000000000000 0.83333333333333 0.00000000000000 6.941 > 2 18 Li 0.83333333333333 0.83333333333333 0.00000000000000 6.941 > 2 *19 Li 0.16666666666667 0.00000000000000 0.17539427106130 6.941 > 3 20 Li 0.50000000000000 0.00000000000000 0.17539427106130 6.941 > 3 21 Li 0.83333333333333 0.00000000000000 0.17539427106130 6.941 > 3 22 Li 0.16666666666667 0.33333333333333 0.17539427106130 6.941 > 3 23 Li 0.50000000000000 0.33333333333333 0.17539427106130 6.941 > 3 24 Li 0.83333333333333 0.33333333333333 0.17539427106130 6.941 > 3 25 Li 0.16666666666667 0.66666666666667 0.17539427106130 6.941 > 3 26 Li 0.50000000000000 0.66666666666667 0.17539427106130 6.941 > 3 27 Li 0.83333333333333 0.66666666666667 0.17539427106130 6.941 > 3 28 Li 0.00000000000000 0.16666666666667 0.32460572893870 6.941 > 4 29 Li 0.33333333333333 0.16666666666667 0.32460572893870 6.941 > 4 30 Li 0.66666666666667 0.16666666666667 0.32460572893870 6.941 > 4 31 Li 0.00000000000000 0.50000000000000 0.32460572893870 6.941 > 4 32 Li 0.33333333333333 0.50000000000000 0.32460572893870 6.941 > 4 33 Li 0.66666666666667 0.50000000000000 0.32460572893870 6.941 > 4 34 Li 0.00000000000000 0.83333333333333 0.32460572893870 6.941 > 4 35 Li 0.33333333333333 0.83333333333333 0.32460572893870 6.941 > 4 36 Li 0.66666666666667 0.83333333333333 0.32460572893870 6.941 > 4 37 Li 0.00000000000000 0.16666666666667 0.82460572893870 6.941 > 5 38 Li 0.33333333333333 0.16666666666667 0.82460572893870 6.941 > 5 39 Li 0.66666666666667 0.16666666666667 0.82460572893870 6.941 > 5 40 Li 0.00000000000000 0.50000000000000 0.82460572893870 6.941 > 5 41 Li 0.33333333333333 0.50000000000000 0.82460572893870 6.941 > 5 42 Li 0.66666666666667 0.50000000000000 0.82460572893870 6.941 > 5 43 Li 0.00000000000000 0.83333333333333 0.82460572893870 6.941 > 5 44 Li 0.33333333333333 0.83333333333333 0.82460572893870 6.941 > 5 45 Li 0.66666666666667 0.83333333333333 0.82460572893870 6.941 > 5 46 Li 0.16666666666667 0.00000000000000 0.67539427106130 6.941 > 6 47 Li 0.50000000000000 0.00000000000000 0.67539427106130 6.941 > 6 48 Li 0.83333333333333 0.00000000000000 0.67539427106130 6.941 > 6 49 Li 0.16666666666667 0.33333333333333 0.67539427106130 6.941 > 6 50 Li 0.50000000000000 0.33333333333333 0.67539427106130 6.941 > 6 51 Li 0.83333333333333 0.33333333333333 0.67539427106130 6.941 > 6 52 Li 0.16666666666667 0.66666666666667 0.67539427106130 6.941 > 6 53 Li 0.50000000000000 0.66666666666667 0.67539427106130 6.941 > 6 54 Li 0.83333333333333 0.66666666666667 0.67539427106130 6.941 > 6 *55 Cu 0.00000000000000 0.00000000000000 0.00000000000000 63.546 > 7 56 Cu 0.33333333333333 0.00000000000000 0.00000000000000 63.546 > 7 57 Cu 0.66666666666667 0.00000000000000 0.00000000000000 63.546 > 7 58 Cu 0.00000000000000 0.33333333333333 0.00000000000000 63.546 > 7 59 Cu 0.33333333333333 0.33333333333333 0.00000000000000 63.546 > 7 60 Cu 0.66666666666667 0.33333333333333 0.00000000000000 63.546 > 7 61 Cu 0.00000000000000 0.66666666666667 0.00000000000000 63.546 > 7 62 Cu 0.33333333333333 0.66666666666667 0.00000000000000 63.546 > 7 63 Cu 0.66666666666667 0.66666666666667 0.00000000000000 63.546 > 7 64 Cu 0.16666666666667 0.16666666666667 0.50000000000000 63.546 > 8 65 Cu 0.50000000000000 0.16666666666667 0.50000000000000 63.546 > 8 66 Cu 0.83333333333333 0.16666666666667 0.50000000000000 63.546 > 8 67 Cu 0.16666666666667 0.50000000000000 0.50000000000000 63.546 > 8 68 Cu 0.50000000000000 0.50000000000000 0.50000000000000 63.546 > 8 69 Cu 0.83333333333333 0.50000000000000 0.50000000000000 63.546 > 8 70 Cu 0.16666666666667 0.83333333333333 0.50000000000000 63.546 > 8 71 Cu 0.50000000000000 0.83333333333333 0.50000000000000 63.546 > 8 72 Cu 0.83333333333333 0.83333333333333 0.50000000000000 63.546 > 8 *73 S 0.00000000000000 0.16666666666667 0.12173868086420 32.065 > 9 74 S 0.33333333333333 0.16666666666667 0.12173868086420 32.065 > 9 75 S 0.66666666666667 0.16666666666667 0.12173868086420 32.065 > 9 76 S 0.00000000000000 0.50000000000000 0.12173868086420 32.065 > 9 77 S 0.33333333333333 0.50000000000000 0.12173868086420 32.065 > 9 78 S 0.66666666666667 0.50000000000000 0.12173868086420 32.065 > 9 79 S 0.00000000000000 0.83333333333333 0.12173868086420 32.065 > 9 80 S 0.33333333333333 0.83333333333333 0.12173868086420 32.065 > 9 81 S 0.66666666666667 0.83333333333333 0.12173868086420 32.065 > 9 82 S 0.16666666666667 0.00000000000000 0.37826131913580 32.065 > 10 83 S 0.50000000000000 0.00000000000000 0.37826131913580 32.065 > 10 84 S 0.83333333333333 0.00000000000000 0.37826131913580 32.065 > 10 85 S 0.16666666666667 0.33333333333333 0.37826131913580 32.065 > 10 86 S 0.50000000000000 0.33333333333333 0.37826131913580 32.065 > 10 87 S 0.83333333333333 0.33333333333333 0.37826131913580 32.065 > 10 88 S 0.16666666666667 0.66666666666667 0.37826131913580 32.065 > 10 89 S 0.50000000000000 0.66666666666667 0.37826131913580 32.065 > 10 90 S 0.83333333333333 0.66666666666667 0.37826131913580 32.065 > 10 91 S 0.00000000000000 0.16666666666667 0.62173868086420 32.065 > 11 92 S 0.33333333333333 0.16666666666667 0.62173868086420 32.065 > 11 93 S 0.66666666666667 0.16666666666667 0.62173868086420 32.065 > 11 94 S 0.00000000000000 0.50000000000000 0.62173868086420 32.065 > 11 95 S 0.33333333333333 0.50000000000000 0.62173868086420 32.065 > 11 96 S 0.66666666666667 0.50000000000000 0.62173868086420 32.065 > 11 97 S 0.00000000000000 0.83333333333333 0.62173868086420 32.065 > 11 98 S 0.33333333333333 0.83333333333333 0.62173868086420 32.065 > 11 99 S 0.66666666666667 0.83333333333333 0.62173868086420 32.065 > 11 100 S 0.16666666666667 0.00000000000000 0.87826131913580 32.065 > 12 101 S 0.50000000000000 0.00000000000000 0.87826131913580 32.065 > 12 102 S 0.83333333333333 0.00000000000000 0.87826131913580 32.065 > 12 103 S 0.16666666666667 0.33333333333333 0.87826131913580 32.065 > 12 104 S 0.50000000000000 0.33333333333333 0.87826131913580 32.065 > 12 105 S 0.83333333333333 0.33333333333333 0.87826131913580 32.065 > 12 106 S 0.16666666666667 0.66666666666667 0.87826131913580 32.065 > 12 107 S 0.50000000000000 0.66666666666667 0.87826131913580 32.065 > 12 108 S 0.83333333333333 0.66666666666667 0.87826131913580 32.065 > 12 ---------------------------------------------------------------------------- NAC parameters were read from "phonopy_mlp_eval_fc2_dataset.yaml.xz". --------------------------- Dielectric constant ---------------------------- 6.6801912 0.0000000 0.0000000 0.0000000 6.6801912 0.0000000 0.0000000 0.0000000 5.6107720 -------------------------- Born effective charges -------------------------- 1 Li 0.9791299 0.0000000 0.0000000 0.0000000 0.9791299 0.0000000 0.0000000 0.0000000 0.5372030 2 Li 0.9791299 0.0000000 0.0000000 0.0000000 0.9791299 0.0000000 0.0000000 0.0000000 0.5372030 3 Li 1.2820610 0.0000000 0.0000000 0.0000000 1.2266562 0.0000000 0.0000000 0.0000000 1.3145446 4 Li 1.2820610 0.0000000 0.0000000 0.0000000 1.2266562 0.0000000 0.0000000 0.0000000 1.3145446 5 Li 1.2266562 0.0000000 0.0000000 0.0000000 1.2820610 0.0000000 0.0000000 0.0000000 1.3145446 6 Li 1.2266562 0.0000000 0.0000000 0.0000000 1.2820610 0.0000000 0.0000000 0.0000000 1.3145446 7 Cu 0.7995240 0.0000000 0.0000000 0.0000000 0.7995240 0.0000000 0.0000000 0.0000000 0.6566681 8 Cu 0.7995240 0.0000000 0.0000000 0.0000000 0.7995240 0.0000000 0.0000000 0.0000000 0.6566681 9 S -1.7874761 0.0000000 0.0000000 0.0000000 -2.4998950 0.0000000 0.0000000 0.0000000 -1.9114802 10 S -1.7874761 0.0000000 0.0000000 0.0000000 -2.4998950 0.0000000 0.0000000 0.0000000 -1.9114802 11 S -2.4998950 0.0000000 0.0000000 0.0000000 -1.7874761 0.0000000 0.0000000 0.0000000 -1.9114802 12 S -2.4998950 0.0000000 0.0000000 0.0000000 -1.7874761 0.0000000 0.0000000 0.0000000 -1.9114802 ---------------------------------------------------------------------------- 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: 6246/6246 Construct permutation basis matrix. Finding block diagonal structure in projector. Using scipy connected_components. Rank of projector: 448 Number of blocks in projector: 454 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: 168 Use standard eigh solver. --- Eigsh_solver_block: 2 / 4 --- Block_size: 144 Use standard eigh solver. --- Eigsh_solver_block: 3 / 4 --- Block_size: 94 Use standard eigh solver. --- Eigsh_solver_block: 4 / 4 --- Block_size: 42 Use standard eigh solver. Tree of FC basis block matrices: - (448, 438), data: False |-- (42, 42), data: True |-- (94, 90), data: True |-- (144, 144), data: True |-- (168, 162), data: True ----- Solver_atoms: 1 -- 108 / 108 Time (Solver_compr_matrix_reshape): 0.004 Solver_block: 100 / 160 - Time: 0.338 Solver_block: 160 / 160 - Time: 0.247 Solver: Calculate X.T @ X and X.T @ y (disp @ compr @ eigvecs).T @ (disp @ compr @ eigvecs): 0.595 --------------------------------- Symfc end -------------------------------- Max drift of force constants: 0.00000000 (zz) 0.00000000 (zz) Permutation basis: 324/324 Permutation basis: 6246/6246 Construct permutation basis matrix. Finding block diagonal structure in projector. Using scipy connected_components. Rank of projector: 448 Number of blocks in projector: 454 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: 168 Use standard eigh solver. --- Eigsh_solver_block: 2 / 4 --- Block_size: 144 Use standard eigh solver. --- Eigsh_solver_block: 3 / 4 --- Block_size: 94 Use standard eigh solver. --- Eigsh_solver_block: 4 / 4 --- Block_size: 42 Use standard eigh solver. Tree of FC basis block matrices: - (448, 438), data: False |-- (42, 42), data: True |-- (94, 90), data: True |-- (144, 144), data: True |-- (168, 162), data: True Max drift after symmetrization by symfc projector: 0.00000000 (zz) 0.00000000 (zz) Force constants are written into "force_constants.hdf5". ---------------------------------------------------------------------------- One of the following run modes may be specified for phonon calculations. - Mesh sampling (MESH, --mesh) - Q-points (QPOINTS, --qpoints) - Band structure (BAND, --band) - Animation (ANIME, --anime) - Modulation (MODULATION, --modulation) - Characters of Irreps (IRREPS, --irreps) - Create displacements (CREATE_DISPLACEMENTS, -d) ---------------------------------------------------------------------------- Summary of calculation was written in "phonopy.yaml". -------------------------[time 2026-01-08 23:11:26]------------------------- _ ___ _ __ __| | / _ \ '_ \ / _` | | __/ | | | (_| | \___|_| |_|\__,_| ---------------------------- ------ calculate fc3 ------- ---------------------------- _ _____ _ __ | |__ ___ _ __ ___|___ / _ __ _ _ | '_ \| '_ \ / _ \| '_ \ / _ \ |_ \| '_ \| | | | | |_) | | | | (_) | | | | (_) |__) | |_) | |_| | | .__/|_| |_|\___/|_| |_|\___/____/| .__/ \__, | |_| |_| |___/ 3.23.0 -------------------------[time 2026-01-08 23:11:27]------------------------- 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 1] Primitive matrix: [1. 0. 0.] [0. 1. 0.] [0. 0. 1.] Spacegroup: P4_2/nmc (137) ------------------------------ primitive cell ------------------------------ Lattice vectors: a 3.708353310000000 0.000000000000000 0.000000000000000 b 0.000000000000000 3.708353310000000 0.000000000000000 c 0.000000000000000 0.000000000000000 11.961684350000001 Atomic positions (fractional): 1 Li 0.00000000000000 0.00000000000000 0.50000000000000 6.941 2 Li 0.50000000000000 0.50000000000000 0.00000000000000 6.941 3 Li 0.50000000000000 0.00000000000000 0.17539427106130 6.941 4 Li 0.00000000000000 0.50000000000000 0.32460572893870 6.941 5 Li 0.00000000000000 0.50000000000000 0.82460572893870 6.941 6 Li 0.50000000000000 0.00000000000000 0.67539427106130 6.941 7 Cu 0.00000000000000 0.00000000000000 0.00000000000000 63.546 8 Cu 0.50000000000000 0.50000000000000 0.50000000000000 63.546 9 S 0.00000000000000 0.50000000000000 0.12173868086420 32.065 10 S 0.50000000000000 0.00000000000000 0.37826131913580 32.065 11 S 0.00000000000000 0.50000000000000 0.62173868086420 32.065 12 S 0.50000000000000 0.00000000000000 0.87826131913580 32.065 -------------------------------- supercell --------------------------------- Lattice vectors: a 11.125059930000001 0.000000000000000 0.000000000000000 b 0.000000000000000 11.125059930000001 0.000000000000000 c 0.000000000000000 0.000000000000000 11.961684350000001 Atomic positions (fractional): 1 Li 0.00000000000000 0.00000000000000 0.50000000000000 6.941 > 1 2 Li 0.33333333333333 0.00000000000000 0.50000000000000 6.941 > 1 3 Li 0.66666666666667 0.00000000000000 0.50000000000000 6.941 > 1 4 Li 0.00000000000000 0.33333333333333 0.50000000000000 6.941 > 1 5 Li 0.33333333333333 0.33333333333333 0.50000000000000 6.941 > 1 6 Li 0.66666666666667 0.33333333333333 0.50000000000000 6.941 > 1 7 Li 0.00000000000000 0.66666666666667 0.50000000000000 6.941 > 1 8 Li 0.33333333333333 0.66666666666667 0.50000000000000 6.941 > 1 9 Li 0.66666666666667 0.66666666666667 0.50000000000000 6.941 > 1 10 Li 0.16666666666667 0.16666666666667 0.00000000000000 6.941 > 10 11 Li 0.50000000000000 0.16666666666667 0.00000000000000 6.941 > 10 12 Li 0.83333333333333 0.16666666666667 0.00000000000000 6.941 > 10 13 Li 0.16666666666667 0.50000000000000 0.00000000000000 6.941 > 10 14 Li 0.50000000000000 0.50000000000000 0.00000000000000 6.941 > 10 15 Li 0.83333333333333 0.50000000000000 0.00000000000000 6.941 > 10 16 Li 0.16666666666667 0.83333333333333 0.00000000000000 6.941 > 10 17 Li 0.50000000000000 0.83333333333333 0.00000000000000 6.941 > 10 18 Li 0.83333333333333 0.83333333333333 0.00000000000000 6.941 > 10 19 Li 0.16666666666667 0.00000000000000 0.17539427106130 6.941 > 19 20 Li 0.50000000000000 0.00000000000000 0.17539427106130 6.941 > 19 21 Li 0.83333333333333 0.00000000000000 0.17539427106130 6.941 > 19 22 Li 0.16666666666667 0.33333333333333 0.17539427106130 6.941 > 19 23 Li 0.50000000000000 0.33333333333333 0.17539427106130 6.941 > 19 24 Li 0.83333333333333 0.33333333333333 0.17539427106130 6.941 > 19 25 Li 0.16666666666667 0.66666666666667 0.17539427106130 6.941 > 19 26 Li 0.50000000000000 0.66666666666667 0.17539427106130 6.941 > 19 27 Li 0.83333333333333 0.66666666666667 0.17539427106130 6.941 > 19 28 Li 0.00000000000000 0.16666666666667 0.32460572893870 6.941 > 28 29 Li 0.33333333333333 0.16666666666667 0.32460572893870 6.941 > 28 30 Li 0.66666666666667 0.16666666666667 0.32460572893870 6.941 > 28 31 Li 0.00000000000000 0.50000000000000 0.32460572893870 6.941 > 28 32 Li 0.33333333333333 0.50000000000000 0.32460572893870 6.941 > 28 33 Li 0.66666666666667 0.50000000000000 0.32460572893870 6.941 > 28 34 Li 0.00000000000000 0.83333333333333 0.32460572893870 6.941 > 28 35 Li 0.33333333333333 0.83333333333333 0.32460572893870 6.941 > 28 36 Li 0.66666666666667 0.83333333333333 0.32460572893870 6.941 > 28 37 Li 0.00000000000000 0.16666666666667 0.82460572893870 6.941 > 37 38 Li 0.33333333333333 0.16666666666667 0.82460572893870 6.941 > 37 39 Li 0.66666666666667 0.16666666666667 0.82460572893870 6.941 > 37 40 Li 0.00000000000000 0.50000000000000 0.82460572893870 6.941 > 37 41 Li 0.33333333333333 0.50000000000000 0.82460572893870 6.941 > 37 42 Li 0.66666666666667 0.50000000000000 0.82460572893870 6.941 > 37 43 Li 0.00000000000000 0.83333333333333 0.82460572893870 6.941 > 37 44 Li 0.33333333333333 0.83333333333333 0.82460572893870 6.941 > 37 45 Li 0.66666666666667 0.83333333333333 0.82460572893870 6.941 > 37 46 Li 0.16666666666667 0.00000000000000 0.67539427106130 6.941 > 46 47 Li 0.50000000000000 0.00000000000000 0.67539427106130 6.941 > 46 48 Li 0.83333333333333 0.00000000000000 0.67539427106130 6.941 > 46 49 Li 0.16666666666667 0.33333333333333 0.67539427106130 6.941 > 46 50 Li 0.50000000000000 0.33333333333333 0.67539427106130 6.941 > 46 51 Li 0.83333333333333 0.33333333333333 0.67539427106130 6.941 > 46 52 Li 0.16666666666667 0.66666666666667 0.67539427106130 6.941 > 46 53 Li 0.50000000000000 0.66666666666667 0.67539427106130 6.941 > 46 54 Li 0.83333333333333 0.66666666666667 0.67539427106130 6.941 > 46 55 Cu 0.00000000000000 0.00000000000000 0.00000000000000 63.546 > 55 56 Cu 0.33333333333333 0.00000000000000 0.00000000000000 63.546 > 55 57 Cu 0.66666666666667 0.00000000000000 0.00000000000000 63.546 > 55 58 Cu 0.00000000000000 0.33333333333333 0.00000000000000 63.546 > 55 59 Cu 0.33333333333333 0.33333333333333 0.00000000000000 63.546 > 55 60 Cu 0.66666666666667 0.33333333333333 0.00000000000000 63.546 > 55 61 Cu 0.00000000000000 0.66666666666667 0.00000000000000 63.546 > 55 62 Cu 0.33333333333333 0.66666666666667 0.00000000000000 63.546 > 55 63 Cu 0.66666666666667 0.66666666666667 0.00000000000000 63.546 > 55 64 Cu 0.16666666666667 0.16666666666667 0.50000000000000 63.546 > 64 65 Cu 0.50000000000000 0.16666666666667 0.50000000000000 63.546 > 64 66 Cu 0.83333333333333 0.16666666666667 0.50000000000000 63.546 > 64 67 Cu 0.16666666666667 0.50000000000000 0.50000000000000 63.546 > 64 68 Cu 0.50000000000000 0.50000000000000 0.50000000000000 63.546 > 64 69 Cu 0.83333333333333 0.50000000000000 0.50000000000000 63.546 > 64 70 Cu 0.16666666666667 0.83333333333333 0.50000000000000 63.546 > 64 71 Cu 0.50000000000000 0.83333333333333 0.50000000000000 63.546 > 64 72 Cu 0.83333333333333 0.83333333333333 0.50000000000000 63.546 > 64 73 S 0.00000000000000 0.16666666666667 0.12173868086420 32.065 > 73 74 S 0.33333333333333 0.16666666666667 0.12173868086420 32.065 > 73 75 S 0.66666666666667 0.16666666666667 0.12173868086420 32.065 > 73 76 S 0.00000000000000 0.50000000000000 0.12173868086420 32.065 > 73 77 S 0.33333333333333 0.50000000000000 0.12173868086420 32.065 > 73 78 S 0.66666666666667 0.50000000000000 0.12173868086420 32.065 > 73 79 S 0.00000000000000 0.83333333333333 0.12173868086420 32.065 > 73 80 S 0.33333333333333 0.83333333333333 0.12173868086420 32.065 > 73 81 S 0.66666666666667 0.83333333333333 0.12173868086420 32.065 > 73 82 S 0.16666666666667 0.00000000000000 0.37826131913580 32.065 > 82 83 S 0.50000000000000 0.00000000000000 0.37826131913580 32.065 > 82 84 S 0.83333333333333 0.00000000000000 0.37826131913580 32.065 > 82 85 S 0.16666666666667 0.33333333333333 0.37826131913580 32.065 > 82 86 S 0.50000000000000 0.33333333333333 0.37826131913580 32.065 > 82 87 S 0.83333333333333 0.33333333333333 0.37826131913580 32.065 > 82 88 S 0.16666666666667 0.66666666666667 0.37826131913580 32.065 > 82 89 S 0.50000000000000 0.66666666666667 0.37826131913580 32.065 > 82 90 S 0.83333333333333 0.66666666666667 0.37826131913580 32.065 > 82 91 S 0.00000000000000 0.16666666666667 0.62173868086420 32.065 > 91 92 S 0.33333333333333 0.16666666666667 0.62173868086420 32.065 > 91 93 S 0.66666666666667 0.16666666666667 0.62173868086420 32.065 > 91 94 S 0.00000000000000 0.50000000000000 0.62173868086420 32.065 > 91 95 S 0.33333333333333 0.50000000000000 0.62173868086420 32.065 > 91 96 S 0.66666666666667 0.50000000000000 0.62173868086420 32.065 > 91 97 S 0.00000000000000 0.83333333333333 0.62173868086420 32.065 > 91 98 S 0.33333333333333 0.83333333333333 0.62173868086420 32.065 > 91 99 S 0.66666666666667 0.83333333333333 0.62173868086420 32.065 > 91 100 S 0.16666666666667 0.00000000000000 0.87826131913580 32.065 > 100 101 S 0.50000000000000 0.00000000000000 0.87826131913580 32.065 > 100 102 S 0.83333333333333 0.00000000000000 0.87826131913580 32.065 > 100 103 S 0.16666666666667 0.33333333333333 0.87826131913580 32.065 > 100 104 S 0.50000000000000 0.33333333333333 0.87826131913580 32.065 > 100 105 S 0.83333333333333 0.33333333333333 0.87826131913580 32.065 > 100 106 S 0.16666666666667 0.66666666666667 0.87826131913580 32.065 > 100 107 S 0.50000000000000 0.66666666666667 0.87826131913580 32.065 > 100 108 S 0.83333333333333 0.66666666666667 0.87826131913580 32.065 > 100 ---------------------------------------------------------------------------- NAC parameters were read from "phono3py_mlp_eval_fc3_disp.yaml.xz". --------------------------- Dielectric constant ---------------------------- 6.6801912 0.0000000 0.0000000 0.0000000 6.6801912 0.0000000 0.0000000 0.0000000 5.6107720 -------------------------- Born effective charges -------------------------- 1 Li 0.9791299 0.0000000 0.0000000 0.0000000 0.9791299 0.0000000 0.0000000 0.0000000 0.5372030 2 Li 0.9791299 0.0000000 0.0000000 0.0000000 0.9791299 0.0000000 0.0000000 0.0000000 0.5372030 3 Li 1.2820610 0.0000000 0.0000000 0.0000000 1.2266562 0.0000000 0.0000000 0.0000000 1.3145446 4 Li 1.2820610 0.0000000 0.0000000 0.0000000 1.2266562 0.0000000 0.0000000 0.0000000 1.3145446 5 Li 1.2266562 0.0000000 0.0000000 0.0000000 1.2820610 0.0000000 0.0000000 0.0000000 1.3145446 6 Li 1.2266562 0.0000000 0.0000000 0.0000000 1.2820610 0.0000000 0.0000000 0.0000000 1.3145446 7 Cu 0.7995240 0.0000000 0.0000000 0.0000000 0.7995240 0.0000000 0.0000000 0.0000000 0.6566681 8 Cu 0.7995240 0.0000000 0.0000000 0.0000000 0.7995240 0.0000000 0.0000000 0.0000000 0.6566681 9 S -1.7874761 0.0000000 0.0000000 0.0000000 -2.4998950 0.0000000 0.0000000 0.0000000 -1.9114802 10 S -1.7874761 0.0000000 0.0000000 0.0000000 -2.4998950 0.0000000 0.0000000 0.0000000 -1.9114802 11 S -2.4998950 0.0000000 0.0000000 0.0000000 -1.7874761 0.0000000 0.0000000 0.0000000 -1.9114802 12 S -2.4998950 0.0000000 0.0000000 0.0000000 -1.7874761 0.0000000 0.0000000 0.0000000 -1.9114802 ---------------------------------------------------------------------------- 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[ 19, x, x ] using numpy.linalg.pinv. Displacements (in Angstrom): [ 0.0100 0.0000 0.0000] [-0.0100 0.0000 0.0000] [ 0.0000 0.0100 0.0000] [ 0.0000 -0.0100 0.0000] [ 0.0000 0.0000 0.0100] [ 0.0000 0.0000 -0.0100] Computing fc3[ 55, 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 0.0100 0.0000] [ 0.0000 -0.0100 0.0000] [ 0.0000 0.0000 0.0100] [ 0.0000 0.0000 -0.0100] Expanding fc3. Symmetrizing fc3 by traditional approach (N=3). Symmetrizing fc2 by traditional approach (N=3). Max drift of fc3: 0.00000000 (zzz) 0.00000000 (zzz) 0.00000000 (zzz) fc3 was written into "fc3.hdf5". Max drift of fc2: -0.00000000 (zz) -0.00000000 (zz) fc2 was written into "fc2.hdf5". --------------------------- Calculation settings --------------------------- Non-analytical term correction (NAC): True NAC unit conversion factor: 14.39965 BZ integration: Tetrahedron-method Temperatures: 0.0 300.0 Cutoff frequency: 0.01 Frequency conversion factor to THz: 15.63330 ----------- None of ph-ph interaction calculation was performed. ----------- Summary of calculation was written in "phono3py.yaml". -------------------------[time 2026-01-08 23:11:35]------------------------- _ ___ _ __ __| | / _ \ '_ \ / _` | | __/ | | | (_| | \___|_| |_|\__,_| ---------------------------- ------ calculate LTC ------- ---------------------------- _ _____ _ __ | |__ ___ _ __ ___|___ / _ __ _ _ | '_ \| '_ \ / _ \| '_ \ / _ \ |_ \| '_ \| | | | | |_) | | | | (_) | | | | (_) |__) | |_) | |_| | | .__/|_| |_|\___/|_| |_|\___/____/| .__/ \__, | |_| |_| |___/ 3.23.0 -------------------------[time 2026-01-08 23:11:35]------------------------- 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 1] Primitive matrix: [1. 0. 0.] [0. 1. 0.] [0. 0. 1.] Spacegroup: P4_2/nmc (137) ------------------------------ primitive cell ------------------------------ Lattice vectors: a 3.708353310000000 0.000000000000000 0.000000000000000 b 0.000000000000000 3.708353310000000 0.000000000000000 c 0.000000000000000 0.000000000000000 11.961684350000001 Atomic positions (fractional): 1 Li 0.00000000000000 0.00000000000000 0.50000000000000 6.941 2 Li 0.50000000000000 0.50000000000000 0.00000000000000 6.941 3 Li 0.50000000000000 0.00000000000000 0.17539427106130 6.941 4 Li 0.00000000000000 0.50000000000000 0.32460572893870 6.941 5 Li 0.00000000000000 0.50000000000000 0.82460572893870 6.941 6 Li 0.50000000000000 0.00000000000000 0.67539427106130 6.941 7 Cu 0.00000000000000 0.00000000000000 0.00000000000000 63.546 8 Cu 0.50000000000000 0.50000000000000 0.50000000000000 63.546 9 S 0.00000000000000 0.50000000000000 0.12173868086420 32.065 10 S 0.50000000000000 0.00000000000000 0.37826131913580 32.065 11 S 0.00000000000000 0.50000000000000 0.62173868086420 32.065 12 S 0.50000000000000 0.00000000000000 0.87826131913580 32.065 -------------------------------- supercell --------------------------------- Lattice vectors: a 11.125059930000001 0.000000000000000 0.000000000000000 b 0.000000000000000 11.125059930000001 0.000000000000000 c 0.000000000000000 0.000000000000000 11.961684350000001 Atomic positions (fractional): 1 Li 0.00000000000000 0.00000000000000 0.50000000000000 6.941 > 1 2 Li 0.33333333333333 0.00000000000000 0.50000000000000 6.941 > 1 3 Li 0.66666666666667 0.00000000000000 0.50000000000000 6.941 > 1 4 Li 0.00000000000000 0.33333333333333 0.50000000000000 6.941 > 1 5 Li 0.33333333333333 0.33333333333333 0.50000000000000 6.941 > 1 6 Li 0.66666666666667 0.33333333333333 0.50000000000000 6.941 > 1 7 Li 0.00000000000000 0.66666666666667 0.50000000000000 6.941 > 1 8 Li 0.33333333333333 0.66666666666667 0.50000000000000 6.941 > 1 9 Li 0.66666666666667 0.66666666666667 0.50000000000000 6.941 > 1 10 Li 0.16666666666667 0.16666666666667 0.00000000000000 6.941 > 10 11 Li 0.50000000000000 0.16666666666667 0.00000000000000 6.941 > 10 12 Li 0.83333333333333 0.16666666666667 0.00000000000000 6.941 > 10 13 Li 0.16666666666667 0.50000000000000 0.00000000000000 6.941 > 10 14 Li 0.50000000000000 0.50000000000000 0.00000000000000 6.941 > 10 15 Li 0.83333333333333 0.50000000000000 0.00000000000000 6.941 > 10 16 Li 0.16666666666667 0.83333333333333 0.00000000000000 6.941 > 10 17 Li 0.50000000000000 0.83333333333333 0.00000000000000 6.941 > 10 18 Li 0.83333333333333 0.83333333333333 0.00000000000000 6.941 > 10 19 Li 0.16666666666667 0.00000000000000 0.17539427106130 6.941 > 19 20 Li 0.50000000000000 0.00000000000000 0.17539427106130 6.941 > 19 21 Li 0.83333333333333 0.00000000000000 0.17539427106130 6.941 > 19 22 Li 0.16666666666667 0.33333333333333 0.17539427106130 6.941 > 19 23 Li 0.50000000000000 0.33333333333333 0.17539427106130 6.941 > 19 24 Li 0.83333333333333 0.33333333333333 0.17539427106130 6.941 > 19 25 Li 0.16666666666667 0.66666666666667 0.17539427106130 6.941 > 19 26 Li 0.50000000000000 0.66666666666667 0.17539427106130 6.941 > 19 27 Li 0.83333333333333 0.66666666666667 0.17539427106130 6.941 > 19 28 Li 0.00000000000000 0.16666666666667 0.32460572893870 6.941 > 28 29 Li 0.33333333333333 0.16666666666667 0.32460572893870 6.941 > 28 30 Li 0.66666666666667 0.16666666666667 0.32460572893870 6.941 > 28 31 Li 0.00000000000000 0.50000000000000 0.32460572893870 6.941 > 28 32 Li 0.33333333333333 0.50000000000000 0.32460572893870 6.941 > 28 33 Li 0.66666666666667 0.50000000000000 0.32460572893870 6.941 > 28 34 Li 0.00000000000000 0.83333333333333 0.32460572893870 6.941 > 28 35 Li 0.33333333333333 0.83333333333333 0.32460572893870 6.941 > 28 36 Li 0.66666666666667 0.83333333333333 0.32460572893870 6.941 > 28 37 Li 0.00000000000000 0.16666666666667 0.82460572893870 6.941 > 37 38 Li 0.33333333333333 0.16666666666667 0.82460572893870 6.941 > 37 39 Li 0.66666666666667 0.16666666666667 0.82460572893870 6.941 > 37 40 Li 0.00000000000000 0.50000000000000 0.82460572893870 6.941 > 37 41 Li 0.33333333333333 0.50000000000000 0.82460572893870 6.941 > 37 42 Li 0.66666666666667 0.50000000000000 0.82460572893870 6.941 > 37 43 Li 0.00000000000000 0.83333333333333 0.82460572893870 6.941 > 37 44 Li 0.33333333333333 0.83333333333333 0.82460572893870 6.941 > 37 45 Li 0.66666666666667 0.83333333333333 0.82460572893870 6.941 > 37 46 Li 0.16666666666667 0.00000000000000 0.67539427106130 6.941 > 46 47 Li 0.50000000000000 0.00000000000000 0.67539427106130 6.941 > 46 48 Li 0.83333333333333 0.00000000000000 0.67539427106130 6.941 > 46 49 Li 0.16666666666667 0.33333333333333 0.67539427106130 6.941 > 46 50 Li 0.50000000000000 0.33333333333333 0.67539427106130 6.941 > 46 51 Li 0.83333333333333 0.33333333333333 0.67539427106130 6.941 > 46 52 Li 0.16666666666667 0.66666666666667 0.67539427106130 6.941 > 46 53 Li 0.50000000000000 0.66666666666667 0.67539427106130 6.941 > 46 54 Li 0.83333333333333 0.66666666666667 0.67539427106130 6.941 > 46 55 Cu 0.00000000000000 0.00000000000000 0.00000000000000 63.546 > 55 56 Cu 0.33333333333333 0.00000000000000 0.00000000000000 63.546 > 55 57 Cu 0.66666666666667 0.00000000000000 0.00000000000000 63.546 > 55 58 Cu 0.00000000000000 0.33333333333333 0.00000000000000 63.546 > 55 59 Cu 0.33333333333333 0.33333333333333 0.00000000000000 63.546 > 55 60 Cu 0.66666666666667 0.33333333333333 0.00000000000000 63.546 > 55 61 Cu 0.00000000000000 0.66666666666667 0.00000000000000 63.546 > 55 62 Cu 0.33333333333333 0.66666666666667 0.00000000000000 63.546 > 55 63 Cu 0.66666666666667 0.66666666666667 0.00000000000000 63.546 > 55 64 Cu 0.16666666666667 0.16666666666667 0.50000000000000 63.546 > 64 65 Cu 0.50000000000000 0.16666666666667 0.50000000000000 63.546 > 64 66 Cu 0.83333333333333 0.16666666666667 0.50000000000000 63.546 > 64 67 Cu 0.16666666666667 0.50000000000000 0.50000000000000 63.546 > 64 68 Cu 0.50000000000000 0.50000000000000 0.50000000000000 63.546 > 64 69 Cu 0.83333333333333 0.50000000000000 0.50000000000000 63.546 > 64 70 Cu 0.16666666666667 0.83333333333333 0.50000000000000 63.546 > 64 71 Cu 0.50000000000000 0.83333333333333 0.50000000000000 63.546 > 64 72 Cu 0.83333333333333 0.83333333333333 0.50000000000000 63.546 > 64 73 S 0.00000000000000 0.16666666666667 0.12173868086420 32.065 > 73 74 S 0.33333333333333 0.16666666666667 0.12173868086420 32.065 > 73 75 S 0.66666666666667 0.16666666666667 0.12173868086420 32.065 > 73 76 S 0.00000000000000 0.50000000000000 0.12173868086420 32.065 > 73 77 S 0.33333333333333 0.50000000000000 0.12173868086420 32.065 > 73 78 S 0.66666666666667 0.50000000000000 0.12173868086420 32.065 > 73 79 S 0.00000000000000 0.83333333333333 0.12173868086420 32.065 > 73 80 S 0.33333333333333 0.83333333333333 0.12173868086420 32.065 > 73 81 S 0.66666666666667 0.83333333333333 0.12173868086420 32.065 > 73 82 S 0.16666666666667 0.00000000000000 0.37826131913580 32.065 > 82 83 S 0.50000000000000 0.00000000000000 0.37826131913580 32.065 > 82 84 S 0.83333333333333 0.00000000000000 0.37826131913580 32.065 > 82 85 S 0.16666666666667 0.33333333333333 0.37826131913580 32.065 > 82 86 S 0.50000000000000 0.33333333333333 0.37826131913580 32.065 > 82 87 S 0.83333333333333 0.33333333333333 0.37826131913580 32.065 > 82 88 S 0.16666666666667 0.66666666666667 0.37826131913580 32.065 > 82 89 S 0.50000000000000 0.66666666666667 0.37826131913580 32.065 > 82 90 S 0.83333333333333 0.66666666666667 0.37826131913580 32.065 > 82 91 S 0.00000000000000 0.16666666666667 0.62173868086420 32.065 > 91 92 S 0.33333333333333 0.16666666666667 0.62173868086420 32.065 > 91 93 S 0.66666666666667 0.16666666666667 0.62173868086420 32.065 > 91 94 S 0.00000000000000 0.50000000000000 0.62173868086420 32.065 > 91 95 S 0.33333333333333 0.50000000000000 0.62173868086420 32.065 > 91 96 S 0.66666666666667 0.50000000000000 0.62173868086420 32.065 > 91 97 S 0.00000000000000 0.83333333333333 0.62173868086420 32.065 > 91 98 S 0.33333333333333 0.83333333333333 0.62173868086420 32.065 > 91 99 S 0.66666666666667 0.83333333333333 0.62173868086420 32.065 > 91 100 S 0.16666666666667 0.00000000000000 0.87826131913580 32.065 > 100 101 S 0.50000000000000 0.00000000000000 0.87826131913580 32.065 > 100 102 S 0.83333333333333 0.00000000000000 0.87826131913580 32.065 > 100 103 S 0.16666666666667 0.33333333333333 0.87826131913580 32.065 > 100 104 S 0.50000000000000 0.33333333333333 0.87826131913580 32.065 > 100 105 S 0.83333333333333 0.33333333333333 0.87826131913580 32.065 > 100 106 S 0.16666666666667 0.66666666666667 0.87826131913580 32.065 > 100 107 S 0.50000000000000 0.66666666666667 0.87826131913580 32.065 > 100 108 S 0.83333333333333 0.66666666666667 0.87826131913580 32.065 > 100 ---------------------------------------------------------------------------- NAC parameters were read from "phono3py.yaml". --------------------------- Dielectric constant ---------------------------- 6.6801912 0.0000000 0.0000000 0.0000000 6.6801912 0.0000000 0.0000000 0.0000000 5.6107720 -------------------------- Born effective charges -------------------------- 1 Li 0.9791299 0.0000000 0.0000000 0.0000000 0.9791299 0.0000000 0.0000000 0.0000000 0.5372030 2 Li 0.9791299 0.0000000 0.0000000 0.0000000 0.9791299 0.0000000 0.0000000 0.0000000 0.5372030 3 Li 1.2820610 0.0000000 0.0000000 0.0000000 1.2266562 0.0000000 0.0000000 0.0000000 1.3145446 4 Li 1.2820610 0.0000000 0.0000000 0.0000000 1.2266562 0.0000000 0.0000000 0.0000000 1.3145446 5 Li 1.2266562 0.0000000 0.0000000 0.0000000 1.2820610 0.0000000 0.0000000 0.0000000 1.3145446 6 Li 1.2266562 0.0000000 0.0000000 0.0000000 1.2820610 0.0000000 0.0000000 0.0000000 1.3145446 7 Cu 0.7995240 0.0000000 0.0000000 0.0000000 0.7995240 0.0000000 0.0000000 0.0000000 0.6566681 8 Cu 0.7995240 0.0000000 0.0000000 0.0000000 0.7995240 0.0000000 0.0000000 0.0000000 0.6566681 9 S -1.7874761 0.0000000 0.0000000 0.0000000 -2.4998950 0.0000000 0.0000000 0.0000000 -1.9114802 10 S -1.7874761 0.0000000 0.0000000 0.0000000 -2.4998950 0.0000000 0.0000000 0.0000000 -1.9114802 11 S -2.4998950 0.0000000 0.0000000 0.0000000 -1.7874761 0.0000000 0.0000000 0.0000000 -1.9114802 12 S -2.4998950 0.0000000 0.0000000 0.0000000 -1.7874761 0.0000000 0.0000000 0.0000000 -1.9114802 ---------------------------------------------------------------------------- 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 (zz) 0.00000000 (zz) --------------------------- Calculation settings --------------------------- Non-analytical term correction (NAC): True NAC unit conversion factor: 14.39965 BZ integration: Tetrahedron-method Temperature: 0.0 10.0 20.0 30.0 40.0 ... 1000.0 Cutoff frequency: 0.01 Frequency conversion factor to THz: 15.63330 Length for sampling mesh generation: 50.00 Generating grid system ... [ 13 13 4 ] 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: 0.76, Number of G-points: 287, Lambda: 0.20 Running harmonic phonon calculations... -------------------- Lattice thermal conductivity (RTA) -------------------- ======================= Grid point 0 (1/84) ======================= q-point: ( 0.00 0.00 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.46e-03 1.46e-03 1.46e-03 1.46e-03 1.46e-03 1.46e-03 2.11e-04 2.11e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 Number of triplets: 84 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| -0.000 ( 0.000 0.000 0.000) 0.000 -0.000 ( 0.000 0.000 0.000) 0.000 0.000 ( 0.000 0.000 0.000) 0.000 1.782 ( 0.000 0.000 0.000) 0.000 1.782 ( -0.000 0.000 0.000) 0.000 3.158 ( 0.000 0.000 0.000) 0.000 4.121 ( 0.000 0.000 -0.000) 0.000 4.121 ( -0.000 0.000 0.000) 0.000 4.575 ( 0.000 0.000 -0.000) 0.000 4.575 ( -0.000 0.000 0.000) 0.000 4.871 ( -0.000 0.000 -0.000) 0.000 4.871 ( -0.000 0.000 -0.000) 0.000 5.063 ( 0.000 -0.000 0.000) 0.000 5.311 ( 0.000 0.000 0.000) 0.000 5.311 ( 0.000 -0.000 0.000) 0.000 5.912 ( -0.000 0.000 -0.000) 0.000 5.912 ( 0.000 0.000 -0.000) 0.000 6.154 ( 0.000 0.000 0.000) 0.000 6.154 ( -0.000 0.000 0.000) 0.000 6.195 ( 0.000 0.000 -0.000) 0.000 6.195 ( 0.000 0.000 0.000) 0.000 6.751 ( -0.000 0.000 0.000) 0.000 6.754 ( 0.000 0.000 -0.000) 0.000 6.754 ( -0.000 0.000 0.000) 0.000 6.881 ( 0.000 0.000 0.000) 0.000 8.654 ( 0.000 -0.000 0.000) 0.000 10.590 ( -0.000 0.000 -0.000) 0.000 10.757 ( 0.000 -0.000 0.000) 0.000 11.089 ( 0.000 0.000 0.000) 0.000 13.498 ( 0.000 0.000 -0.000) 0.000 13.498 ( -0.000 0.000 0.000) 0.000 13.501 ( -0.000 0.000 0.000) 0.000 13.501 ( -0.000 0.000 0.000) 0.000 13.550 ( -0.000 0.000 -0.000) 0.000 13.755 ( 0.000 -0.000 0.000) 0.000 14.079 ( 0.000 0.000 0.000) 0.000 ======================= Grid point 1 (2/84) ======================= q-point: ( 0.08 0.00 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.46e-03 1.46e-03 1.46e-03 1.46e-03 1.46e-03 1.46e-03 2.11e-04 2.11e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 Number of triplets: 147 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.534 ( 25.569 0.000 0.000) 25.569 0.649 ( 31.958 0.000 0.000) 31.958 1.199 ( 54.993 0.000 0.000) 54.993 1.829 ( 4.406 0.000 0.000) 4.406 1.994 ( 18.349 0.000 0.000) 18.349 3.064 ( -7.641 0.000 0.000) 7.641 4.144 ( 2.034 0.000 0.000) 2.034 4.363 ( 13.032 0.000 0.000) 13.032 4.614 ( 3.677 0.000 0.000) 3.677 4.695 ( 10.271 0.000 0.000) 10.271 4.856 ( -1.552 0.000 0.000) 1.552 4.879 ( -1.626 0.000 0.000) 1.626 5.116 ( 7.910 0.000 0.000) 7.910 5.320 ( 0.961 0.000 0.000) 0.961 5.898 ( -1.265 0.000 0.000) 1.265 5.905 ( -8.484 0.000 0.000) 8.484 5.975 ( 4.648 0.000 0.000) 4.648 6.141 ( -1.151 0.000 0.000) 1.151 6.192 ( -0.277 0.000 0.000) 0.277 6.366 ( 16.244 0.000 0.000) 16.244 6.733 ( -1.987 0.000 0.000) 1.987 6.745 ( 1.729 0.000 0.000) 1.729 7.020 ( 20.691 0.000 0.000) 20.691 7.044 ( 12.809 0.000 0.000) 12.809 8.616 ( -3.604 0.000 0.000) 3.604 8.876 ( -5.032 0.000 0.000) 5.032 10.590 ( -0.030 0.000 0.000) 0.030 10.781 ( 2.051 0.000 0.000) 2.051 11.099 ( 0.860 0.000 0.000) 0.860 13.085 ( -21.251 0.000 0.000) 21.251 13.499 ( 0.166 0.000 0.000) 0.166 13.502 ( 0.096 0.000 0.000) 0.096 13.735 ( -1.846 0.000 0.000) 1.846 13.898 ( 15.185 0.000 0.000) 15.185 14.044 ( -3.303 0.000 0.000) 3.303 14.290 ( 3.157 0.000 0.000) 3.157 ======================= Grid point 2 (3/84) ======================= q-point: ( 0.15 0.00 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.46e-03 1.46e-03 1.46e-03 1.46e-03 1.46e-03 1.46e-03 2.11e-04 2.11e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 Number of triplets: 147 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.057 ( 24.798 0.000 0.000) 24.798 1.317 ( 31.813 0.000 0.000) 31.813 1.959 ( 8.000 0.000 0.000) 8.000 2.205 ( 39.148 0.000 0.000) 39.148 2.438 ( 22.463 0.000 0.000) 22.463 2.923 ( -3.356 0.000 0.000) 3.356 4.193 ( 2.214 0.000 0.000) 2.214 4.721 ( 6.459 0.000 0.000) 6.459 4.731 ( 21.657 0.000 0.000) 21.657 4.803 ( -3.671 0.000 0.000) 3.671 4.829 ( -1.479 0.000 0.000) 1.479 4.976 ( 16.531 0.000 0.000) 16.531 5.356 ( 2.675 0.000 0.000) 2.675 5.367 ( 14.021 0.000 0.000) 14.021 5.789 ( -2.080 0.000 0.000) 2.080 5.859 ( -2.508 0.000 0.000) 2.508 6.076 ( 5.295 0.000 0.000) 5.295 6.111 ( -1.622 0.000 0.000) 1.622 6.183 ( -0.634 0.000 0.000) 0.634 6.675 ( -3.517 0.000 0.000) 3.517 6.805 ( 21.948 0.000 0.000) 21.948 6.873 ( 13.229 0.000 0.000) 13.229 7.354 ( 16.093 0.000 0.000) 16.093 7.463 ( 20.039 0.000 0.000) 20.039 8.509 ( -6.573 0.000 0.000) 6.573 8.749 ( -6.505 0.000 0.000) 6.505 10.592 ( 0.344 0.000 0.000) 0.344 10.835 ( 3.173 0.000 0.000) 3.173 11.120 ( 1.044 0.000 0.000) 1.044 12.677 ( -17.495 0.000 0.000) 17.495 13.504 ( 0.299 0.000 0.000) 0.299 13.505 ( 0.194 0.000 0.000) 0.194 13.684 ( -2.956 0.000 0.000) 2.956 13.949 ( -5.636 0.000 0.000) 5.636 14.158 ( 10.181 0.000 0.000) 10.181 14.376 ( 4.735 0.000 0.000) 4.735 ======================= Grid point 3 (4/84) ======================= q-point: ( 0.23 0.00 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.46e-03 1.46e-03 1.46e-03 1.46e-03 1.46e-03 1.46e-03 2.11e-04 2.11e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 Number of triplets: 147 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.558 ( 23.358 0.000 0.000) 23.358 1.930 ( 26.224 0.000 0.000) 26.224 2.151 ( 10.262 0.000 0.000) 10.262 2.621 ( 3.232 0.000 0.000) 3.232 2.878 ( 19.407 0.000 0.000) 19.407 3.116 ( 19.649 0.000 0.000) 19.649 4.217 ( -0.161 0.000 0.000) 0.161 4.699 ( -6.456 0.000 0.000) 6.456 4.862 ( 5.298 0.000 0.000) 5.298 4.873 ( 8.066 0.000 0.000) 8.066 5.221 ( 24.204 0.000 0.000) 24.204 5.365 ( 19.849 0.000 0.000) 19.849 5.437 ( 5.248 0.000 0.000) 5.248 5.627 ( 10.229 0.000 0.000) 10.229 5.796 ( -3.532 0.000 0.000) 3.532 5.832 ( 7.024 0.000 0.000) 7.024 6.081 ( -1.089 0.000 0.000) 1.089 6.165 ( -1.182 0.000 0.000) 1.182 6.215 ( 8.390 0.000 0.000) 8.390 6.591 ( -4.493 0.000 0.000) 4.493 7.125 ( 15.836 0.000 0.000) 15.836 7.363 ( 24.832 0.000 0.000) 24.832 7.678 ( 14.738 0.000 0.000) 14.738 7.803 ( 12.134 0.000 0.000) 12.134 8.344 ( -9.330 0.000 0.000) 9.330 8.636 ( -3.825 0.000 0.000) 3.825 10.608 ( 1.332 0.000 0.000) 1.332 10.919 ( 5.037 0.000 0.000) 5.037 11.134 ( 0.143 0.000 0.000) 0.143 12.366 ( -12.753 0.000 0.000) 12.753 13.510 ( 0.278 0.000 0.000) 0.278 13.511 ( 0.365 0.000 0.000) 0.365 13.621 ( -2.930 0.000 0.000) 2.930 13.823 ( -6.249 0.000 0.000) 6.249 14.332 ( 6.768 0.000 0.000) 6.768 14.473 ( 4.391 0.000 0.000) 4.391 ======================= Grid point 4 (5/84) ======================= q-point: ( 0.31 0.00 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.46e-03 1.46e-03 1.46e-03 1.46e-03 1.46e-03 1.46e-03 2.11e-04 2.11e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 Number of triplets: 147 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.019 ( 20.835 0.000 0.000) 20.835 2.373 ( 10.805 0.000 0.000) 10.805 2.374 ( 16.311 0.000 0.000) 16.311 2.648 ( 1.378 0.000 0.000) 1.378 3.232 ( 14.522 0.000 0.000) 14.522 3.451 ( 11.479 0.000 0.000) 11.479 4.181 ( -3.224 0.000 0.000) 3.224 4.535 ( -9.167 0.000 0.000) 9.167 5.048 ( 8.604 0.000 0.000) 8.604 5.061 ( 13.760 0.000 0.000) 13.760 5.571 ( 7.376 0.000 0.000) 7.376 5.628 ( 10.913 0.000 0.000) 10.913 5.715 ( -4.225 0.000 0.000) 4.225 5.740 ( 18.679 0.000 0.000) 18.679 5.795 ( 6.655 0.000 0.000) 6.655 6.071 ( 0.287 0.000 0.000) 0.287 6.132 ( -2.011 0.000 0.000) 2.011 6.141 ( 21.493 0.000 0.000) 21.493 6.410 ( 9.708 0.000 0.000) 9.708 6.491 ( -5.152 0.000 0.000) 5.152 7.464 ( 15.728 0.000 0.000) 15.728 7.789 ( 14.439 0.000 0.000) 14.439 7.963 ( 3.899 0.000 0.000) 3.899 7.979 ( 15.303 0.000 0.000) 15.303 8.132 ( -10.593 0.000 0.000) 10.593 8.600 ( 0.110 0.000 0.000) 0.110 10.650 ( 2.744 0.000 0.000) 2.744 11.038 ( 5.168 0.000 0.000) 5.168 11.130 ( 0.620 0.000 0.000) 0.620 12.131 ( -10.325 0.000 0.000) 10.325 13.517 ( 0.312 0.000 0.000) 0.312 13.519 ( 0.341 0.000 0.000) 0.341 13.569 ( -1.934 0.000 0.000) 1.934 13.702 ( -5.111 0.000 0.000) 5.111 14.447 ( 4.505 0.000 0.000) 4.505 14.549 ( 2.791 0.000 0.000) 2.791 ======================= Grid point 5 (6/84) ======================= q-point: ( 0.38 0.00 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.46e-03 1.46e-03 1.46e-03 1.46e-03 1.46e-03 1.46e-03 2.11e-04 2.11e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 Number of triplets: 147 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.408 ( 16.151 0.000 0.000) 16.151 2.582 ( 8.832 0.000 0.000) 8.832 2.615 ( 7.548 0.000 0.000) 7.548 2.687 ( 2.106 0.000 0.000) 2.106 3.476 ( 8.969 0.000 0.000) 8.969 3.609 ( 4.418 0.000 0.000) 4.418 4.101 ( -3.773 0.000 0.000) 3.773 4.330 ( -10.172 0.000 0.000) 10.172 5.223 ( 8.127 0.000 0.000) 8.127 5.397 ( 17.045 0.000 0.000) 17.045 5.621 ( -4.843 0.000 0.000) 4.843 5.731 ( 7.803 0.000 0.000) 7.803 5.757 ( 3.496 0.000 0.000) 3.496 5.931 ( 7.018 0.000 0.000) 7.018 6.079 ( -3.152 0.000 0.000) 3.152 6.089 ( 12.905 0.000 0.000) 12.905 6.096 ( 2.143 0.000 0.000) 2.143 6.378 ( -5.603 0.000 0.000) 5.603 6.555 ( 15.243 0.000 0.000) 15.243 6.591 ( 7.271 0.000 0.000) 7.271 7.732 ( 9.149 0.000 0.000) 9.149 7.935 ( -7.154 0.000 0.000) 7.154 7.980 ( 5.658 0.000 0.000) 5.658 8.007 ( 1.115 0.000 0.000) 1.115 8.287 ( 12.940 0.000 0.000) 12.940 8.613 ( 0.422 0.000 0.000) 0.422 10.722 ( 4.179 0.000 0.000) 4.179 11.031 ( -3.751 0.000 0.000) 3.751 11.257 ( 9.453 0.000 0.000) 9.453 11.921 ( -10.268 0.000 0.000) 10.268 13.523 ( 0.264 0.000 0.000) 0.264 13.525 ( 0.227 0.000 0.000) 0.227 13.543 ( -0.568 0.000 0.000) 0.568 13.616 ( -3.195 0.000 0.000) 3.195 14.522 ( 2.822 0.000 0.000) 2.822 14.587 ( 0.910 0.000 0.000) 0.910 ======================= Grid point 6 (7/84) ======================= q-point: ( 0.46 0.00 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.46e-03 1.46e-03 1.46e-03 1.46e-03 1.46e-03 1.46e-03 2.11e-04 2.11e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 Number of triplets: 147 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.662 ( 7.629 0.000 0.000) 7.629 2.710 ( 2.644 0.000 0.000) 2.644 2.711 ( 2.155 0.000 0.000) 2.155 2.721 ( 0.870 0.000 0.000) 0.870 3.610 ( 4.128 0.000 0.000) 4.128 3.652 ( -0.059 0.000 0.000) 0.059 4.059 ( 0.507 0.000 0.000) 0.507 4.141 ( -7.230 0.000 0.000) 7.230 5.381 ( 6.974 0.000 0.000) 6.974 5.512 ( -5.745 0.000 0.000) 5.745 5.687 ( 9.389 0.000 0.000) 9.389 5.786 ( -1.014 0.000 0.000) 1.014 5.882 ( 6.555 0.000 0.000) 6.555 5.999 ( -4.676 0.000 0.000) 4.676 6.102 ( 9.078 0.000 0.000) 9.078 6.161 ( 4.119 0.000 0.000) 4.119 6.226 ( -0.425 0.000 0.000) 0.425 6.262 ( -5.441 0.000 0.000) 5.441 6.703 ( 3.427 0.000 0.000) 3.427 6.725 ( 2.064 0.000 0.000) 2.064 7.838 ( 1.820 0.000 0.000) 1.820 7.854 ( -1.113 0.000 0.000) 1.113 8.037 ( 1.718 0.000 0.000) 1.718 8.051 ( 1.127 0.000 0.000) 1.127 8.496 ( 7.250 0.000 0.000) 7.250 8.595 ( -2.545 0.000 0.000) 2.545 10.821 ( 5.239 0.000 0.000) 5.239 10.933 ( -5.333 0.000 0.000) 5.333 11.472 ( 10.922 0.000 0.000) 10.922 11.700 ( -10.953 0.000 0.000) 10.953 13.527 ( 0.131 0.000 0.000) 0.131 13.528 ( 0.052 0.000 0.000) 0.052 13.544 ( 0.594 0.000 0.000) 0.594 13.567 ( -1.649 0.000 0.000) 1.649 14.568 ( 1.602 0.000 0.000) 1.602 14.590 ( -0.544 0.000 0.000) 0.544 ======================= Grid point 14 (8/84) ======================= q-point: ( 0.08 0.08 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.46e-03 1.46e-03 1.46e-03 1.46e-03 1.46e-03 1.46e-03 2.11e-04 2.11e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 Number of triplets: 147 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.892 ( 20.748 20.748 0.000) 29.342 1.069 ( 23.792 23.792 0.000) 33.647 1.493 ( 33.902 33.902 0.000) 47.944 2.017 ( 9.909 9.909 0.000) 14.013 2.045 ( 11.221 11.221 0.000) 15.869 2.935 ( -8.068 -8.068 0.000) 11.409 4.265 ( 2.148 2.148 0.000) 3.037 4.336 ( 8.532 8.532 0.000) 12.066 4.675 ( 4.613 4.613 0.000) 6.523 4.762 ( 5.186 5.186 0.000) 7.335 4.791 ( -4.348 -4.348 0.000) 6.148 4.941 ( 2.811 2.811 0.000) 3.975 5.169 ( 6.568 6.568 0.000) 9.288 5.220 ( -1.594 -1.594 0.000) 2.255 5.946 ( 0.965 0.965 0.000) 1.365 5.988 ( 3.588 3.588 0.000) 5.074 6.073 ( 1.716 1.716 0.000) 2.427 6.143 ( 4.944 4.944 0.000) 6.992 6.347 ( 6.820 6.820 0.000) 9.644 6.367 ( 8.058 8.058 0.000) 11.395 6.663 ( -0.663 -0.663 0.000) 0.937 6.902 ( 6.338 6.338 0.000) 8.963 7.078 ( 5.825 5.825 0.000) 8.238 7.168 ( 13.112 13.112 0.000) 18.544 8.577 ( -3.685 -3.685 0.000) 5.211 8.867 ( -3.104 -3.104 0.000) 4.390 10.589 ( -0.076 -0.076 0.000) 0.107 10.742 ( -0.501 -0.501 0.000) 0.709 11.106 ( 0.623 0.623 0.000) 0.881 12.893 ( -14.961 -14.961 0.000) 21.158 13.534 ( 1.506 1.506 0.000) 2.129 13.591 ( 3.855 3.855 0.000) 5.452 13.714 ( -2.005 -2.005 0.000) 2.836 13.991 ( 7.548 7.548 0.000) 10.675 14.012 ( -3.044 -3.044 0.000) 4.305 14.239 ( -0.842 -0.842 0.000) 1.191 ======================= Grid point 15 (9/84) ======================= q-point: ( 0.15 0.08 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.46e-03 1.46e-03 1.46e-03 1.46e-03 1.46e-03 1.46e-03 2.11e-04 2.11e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 Number of triplets: 255 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.403 ( 26.577 8.520 0.000) 27.909 1.442 ( 16.861 27.435 0.000) 32.202 2.139 ( 7.130 15.668 0.000) 17.214 2.303 ( 33.776 11.120 0.000) 35.559 2.463 ( 21.860 2.515 0.000) 22.004 2.822 ( 0.014 -7.260 0.000) 7.260 4.279 ( 1.489 6.807 0.000) 6.968 4.632 ( 14.687 -1.750 0.000) 14.791 4.710 ( -2.796 -4.315 0.000) 5.141 4.817 ( 9.858 0.457 0.000) 9.868 4.886 ( 8.104 -6.772 0.000) 10.561 4.956 ( -0.662 6.888 0.000) 6.920 5.299 ( 8.619 5.793 0.000) 10.385 5.382 ( 11.850 2.550 0.000) 12.121 5.933 ( -1.379 4.618 0.000) 4.820 6.084 ( 1.701 15.658 0.000) 15.750 6.097 ( 5.951 3.599 0.000) 6.955 6.216 ( 1.203 9.932 0.000) 10.005 6.337 ( -0.951 14.206 0.000) 14.238 6.689 ( 3.176 0.946 0.000) 3.314 6.794 ( 22.247 -0.986 0.000) 22.268 6.967 ( 4.679 8.912 0.000) 10.065 7.326 ( 15.279 -2.490 0.000) 15.481 7.491 ( 16.246 2.888 0.000) 16.500 8.469 ( -6.495 -3.846 0.000) 7.548 8.751 ( -7.056 -0.875 0.000) 7.110 10.589 ( 0.230 -0.234 0.000) 0.328 10.779 ( 3.465 -3.609 0.000) 5.004 11.120 ( 0.648 -0.003 0.000) 0.648 12.567 ( -15.265 -9.613 0.000) 18.040 13.550 ( 0.238 3.445 0.000) 3.453 13.611 ( -0.997 7.734 0.000) 7.798 13.658 ( -3.165 -2.361 0.000) 3.948 13.922 ( -5.447 -2.073 0.000) 5.828 14.154 ( 7.424 -0.253 0.000) 7.428 14.293 ( 4.861 -6.559 0.000) 8.164 ======================= Grid point 16 (10/84) ======================= q-point: ( 0.23 0.08 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.46e-03 1.46e-03 1.46e-03 1.46e-03 1.46e-03 1.46e-03 2.11e-04 2.11e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 Number of triplets: 255 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.802 ( 17.622 19.002 0.000) 25.915 1.926 ( 22.370 1.072 0.000) 22.396 2.323 ( 10.543 14.313 0.000) 17.777 2.602 ( 2.117 -0.080 0.000) 2.119 2.891 ( 18.856 1.423 0.000) 18.910 3.118 ( 20.975 1.175 0.000) 21.008 4.310 ( 0.874 7.805 0.000) 7.854 4.675 ( -1.402 -1.443 0.000) 2.012 4.819 ( 5.541 -4.066 0.000) 6.873 4.954 ( 1.781 7.283 0.000) 7.498 5.046 ( 11.528 -18.124 0.000) 21.480 5.251 ( 25.168 1.391 0.000) 25.206 5.537 ( 13.144 9.444 0.000) 16.185 5.588 ( 7.223 -1.077 0.000) 7.303 5.894 ( -2.125 5.844 0.000) 6.218 6.153 ( 4.739 17.848 0.000) 18.466 6.218 ( 3.630 6.856 0.000) 7.757 6.221 ( 0.174 14.102 0.000) 14.103 6.341 ( 3.326 11.216 0.000) 11.699 6.682 ( -3.496 7.789 0.000) 8.538 7.109 ( 13.848 -1.295 0.000) 13.908 7.347 ( 23.844 -1.539 0.000) 23.893 7.645 ( 14.865 -3.199 0.000) 15.205 7.783 ( 10.988 -1.791 0.000) 11.133 8.311 ( -8.764 -3.334 0.000) 9.377 8.616 ( -5.093 -2.091 0.000) 5.505 10.602 ( 1.134 -0.547 0.000) 1.259 10.874 ( 5.647 -3.474 0.000) 6.630 11.126 ( -0.303 -0.834 0.000) 0.888 12.282 ( -12.122 -7.606 0.000) 14.311 13.544 ( -1.146 1.685 0.000) 2.038 13.579 ( -1.801 4.670 0.000) 5.005 13.598 ( -2.131 -1.041 0.000) 2.372 13.801 ( -5.819 -1.008 0.000) 5.906 14.290 ( 5.655 -3.760 0.000) 6.791 14.401 ( 4.982 -6.464 0.000) 8.161 ======================= Grid point 17 (11/84) ======================= q-point: ( 0.31 0.08 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.46e-03 1.46e-03 1.46e-03 1.46e-03 1.46e-03 1.46e-03 2.11e-04 2.11e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 Number of triplets: 255 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.155 ( 15.872 10.165 0.000) 18.848 2.294 ( 13.221 -2.033 0.000) 13.377 2.566 ( 12.065 12.326 0.000) 17.248 2.652 ( 3.666 2.331 0.000) 4.345 3.232 ( 13.803 0.201 0.000) 13.805 3.448 ( 10.659 0.125 0.000) 10.660 4.302 ( -1.608 10.633 0.000) 10.753 4.606 ( -5.595 5.943 0.000) 8.163 4.939 ( 6.427 -10.177 0.000) 12.037 5.078 ( 10.051 1.796 0.000) 10.210 5.302 ( 12.750 -13.054 0.000) 18.247 5.678 ( 1.709 -1.492 0.000) 2.269 5.754 ( 15.753 5.783 0.000) 16.781 5.808 ( 16.723 3.578 0.000) 17.101 5.873 ( 1.022 4.718 0.000) 4.828 6.198 ( 0.306 12.286 0.000) 12.290 6.206 ( -2.928 8.221 0.000) 8.727 6.343 ( 11.573 15.167 0.000) 19.078 6.488 ( 7.905 7.353 0.000) 10.796 6.582 ( -5.087 7.975 0.000) 9.459 7.428 ( 15.417 -3.509 0.000) 15.812 7.753 ( 13.608 -3.678 0.000) 14.096 7.932 ( 3.664 -2.975 0.000) 4.720 7.958 ( 16.071 -1.907 0.000) 16.184 8.111 ( -10.017 -2.034 0.000) 10.222 8.561 ( -0.310 -3.780 0.000) 3.793 10.639 ( 2.485 -1.010 0.000) 2.682 11.005 ( 5.992 -2.878 0.000) 6.648 11.110 ( -0.384 -1.826 0.000) 1.866 12.055 ( -10.093 -7.046 0.000) 12.309 13.503 ( -2.188 -3.102 0.000) 3.796 13.539 ( -2.005 -0.086 0.000) 2.006 13.579 ( -0.105 2.580 0.000) 2.582 13.695 ( -4.105 1.024 0.000) 4.231 14.390 ( 4.080 -5.212 0.000) 6.619 14.486 ( 3.113 -5.756 0.000) 6.544 ======================= Grid point 18 (12/84) ======================= q-point: ( 0.38 0.08 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.46e-03 1.46e-03 1.46e-03 1.46e-03 1.46e-03 1.46e-03 2.11e-04 2.11e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 Number of triplets: 255 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.433 ( 10.198 1.023 0.000) 10.249 2.499 ( 6.899 -3.066 0.000) 7.550 2.760 ( 6.470 7.854 0.000) 10.176 2.785 ( 8.527 10.770 0.000) 13.737 3.461 ( 8.316 -1.076 0.000) 8.386 3.589 ( 3.628 -1.424 0.000) 3.897 4.257 ( -2.166 13.759 0.000) 13.928 4.460 ( -7.892 11.672 0.000) 14.089 5.083 ( 7.120 -12.376 0.000) 14.279 5.293 ( 7.467 -7.373 0.000) 10.494 5.561 ( 11.987 -8.440 0.000) 14.660 5.717 ( 4.214 5.675 0.000) 7.069 5.901 ( 3.178 7.400 0.000) 8.054 5.942 ( 5.216 1.015 0.000) 5.314 6.124 ( -4.749 4.991 0.000) 6.890 6.141 ( 9.609 3.567 0.000) 10.250 6.230 ( 3.864 11.461 0.000) 12.094 6.452 ( -5.695 7.449 0.000) 9.377 6.608 ( 11.310 5.228 0.000) 12.460 6.652 ( 5.956 5.296 0.000) 7.971 7.695 ( 9.364 -3.579 0.000) 10.025 7.917 ( -6.426 -1.939 0.000) 6.712 7.940 ( 5.886 -3.968 0.000) 7.098 7.980 ( 0.600 -2.425 0.000) 2.498 8.271 ( 12.864 -1.456 0.000) 12.946 8.575 ( 0.797 -3.647 0.000) 3.733 10.706 ( 3.921 -1.539 0.000) 4.212 11.009 ( -3.828 -2.109 0.000) 4.371 11.219 ( 9.078 -3.400 0.000) 9.693 11.851 ( -9.893 -6.515 0.000) 11.845 13.468 ( -1.108 -4.762 0.000) 4.889 13.498 ( -1.843 -3.959 0.000) 4.367 13.582 ( 0.313 3.122 0.000) 3.137 13.633 ( -1.962 2.901 0.000) 3.502 14.460 ( 2.759 -5.682 0.000) 6.317 14.528 ( 0.988 -5.447 0.000) 5.536 ======================= Grid point 19 (13/84) ======================= q-point: ( 0.46 0.08 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.46e-03 1.46e-03 1.46e-03 1.46e-03 1.46e-03 1.46e-03 2.11e-04 2.11e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 Number of triplets: 255 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.571 ( 3.429 -3.704 0.000) 5.047 2.587 ( 1.724 -4.002 0.000) 4.357 2.886 ( 4.414 10.476 0.000) 11.368 2.906 ( 2.712 10.474 0.000) 10.819 3.582 ( 3.590 -2.098 0.000) 4.158 3.620 ( -0.248 -2.325 0.000) 2.338 4.238 ( 0.943 15.835 0.000) 15.863 4.309 ( -5.852 15.137 0.000) 16.229 5.223 ( 6.206 -12.831 0.000) 14.253 5.325 ( -2.972 -12.489 0.000) 12.838 5.789 ( 9.647 -2.747 0.000) 10.030 5.844 ( 5.283 9.590 0.000) 10.948 5.921 ( -0.837 5.208 0.000) 5.275 5.975 ( -6.142 -2.647 0.000) 6.689 6.130 ( 8.916 2.131 0.000) 9.167 6.240 ( 2.494 4.909 0.000) 5.507 6.291 ( -1.007 7.845 0.000) 7.909 6.342 ( -4.729 8.383 0.000) 9.625 6.739 ( 2.276 3.253 0.000) 3.970 6.744 ( 2.155 2.002 0.000) 2.941 7.809 ( 2.341 -2.867 0.000) 3.701 7.836 ( -1.525 -1.815 0.000) 2.371 8.008 ( 1.601 -2.879 0.000) 3.294 8.017 ( 1.437 -3.346 0.000) 3.641 8.476 ( 6.919 -1.843 0.000) 7.160 8.566 ( -2.056 -2.678 0.000) 3.376 10.800 ( 5.064 -1.988 0.000) 5.440 10.910 ( -5.310 -2.200 0.000) 5.747 11.424 ( 10.362 -4.369 0.000) 11.246 11.640 ( -10.383 -5.551 0.000) 11.774 13.457 ( 0.042 -5.493 0.000) 5.494 13.468 ( -1.000 -5.426 0.000) 5.518 13.591 ( 0.539 3.218 0.000) 3.263 13.605 ( -0.922 3.295 0.000) 3.422 14.506 ( 1.698 -5.648 0.000) 5.898 14.531 ( -0.616 -5.474 0.000) 5.509 ======================= Grid point 28 (14/84) ======================= q-point: ( 0.15 0.15 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.46e-03 1.46e-03 1.46e-03 1.46e-03 1.46e-03 1.46e-03 2.11e-04 2.11e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 Number of triplets: 147 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.662 ( 15.612 15.612 0.000) 22.079 1.887 ( 14.390 14.390 0.000) 20.351 2.486 ( 11.699 11.699 0.000) 16.544 2.587 ( 13.794 13.794 0.000) 19.507 2.704 ( -0.948 -0.948 0.000) 1.340 2.718 ( 23.997 23.997 0.000) 33.937 4.417 ( 5.331 5.331 0.000) 7.539 4.618 ( -1.527 -1.527 0.000) 2.159 4.649 ( -1.173 -1.173 0.000) 1.659 4.752 ( 3.577 3.577 0.000) 5.058 4.970 ( 9.808 9.808 0.000) 13.870 5.055 ( 2.497 2.497 0.000) 3.531 5.495 ( 7.099 7.099 0.000) 10.039 5.507 ( 11.820 11.820 0.000) 16.716 6.003 ( 2.548 2.548 0.000) 3.603 6.228 ( 7.981 7.981 0.000) 11.287 6.325 ( 9.092 9.092 0.000) 12.857 6.442 ( 9.149 9.149 0.000) 12.938 6.694 ( 9.223 9.223 0.000) 13.044 6.723 ( 4.905 4.905 0.000) 6.937 6.812 ( 9.989 9.989 0.000) 14.127 7.177 ( 5.681 5.681 0.000) 8.034 7.295 ( 4.619 4.619 0.000) 6.533 7.588 ( 6.398 6.398 0.000) 9.048 8.356 ( -6.749 -6.749 0.000) 9.545 8.681 ( -5.789 -5.789 0.000) 8.186 10.585 ( -0.129 -0.129 0.000) 0.182 10.748 ( 1.152 1.152 0.000) 1.629 11.117 ( -0.410 -0.410 0.000) 0.580 12.328 ( -12.439 -12.439 0.000) 17.591 13.577 ( -3.440 -3.440 0.000) 4.865 13.628 ( 1.691 1.691 0.000) 2.391 13.683 ( -2.477 -2.477 0.000) 3.503 13.912 ( 0.759 0.759 0.000) 1.074 14.159 ( 1.000 1.000 0.000) 1.414 14.184 ( -1.829 -1.829 0.000) 2.586 ======================= Grid point 29 (15/84) ======================= q-point: ( 0.23 0.15 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.46e-03 1.46e-03 1.46e-03 1.46e-03 1.46e-03 1.46e-03 2.11e-04 2.11e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 Number of triplets: 255 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.001 ( 15.891 6.215 0.000) 17.063 2.120 ( 9.442 8.988 0.000) 13.036 2.659 ( 8.380 16.178 0.000) 18.219 2.706 ( 3.080 9.796 0.000) 10.269 2.951 ( 17.089 4.844 0.000) 17.762 3.209 ( 18.758 8.300 0.000) 20.512 4.478 ( 1.908 5.504 0.000) 5.825 4.640 ( 2.998 -9.616 0.000) 10.073 4.668 ( 2.806 1.220 0.000) 3.060 4.902 ( 9.302 4.199 0.000) 10.206 5.090 ( 1.544 4.822 0.000) 5.063 5.307 ( 22.279 4.592 0.000) 22.747 5.611 ( 3.673 2.158 0.000) 4.260 5.747 ( 10.788 9.704 0.000) 14.510 6.024 ( -0.853 8.364 0.000) 8.408 6.404 ( 7.929 9.281 0.000) 12.207 6.480 ( 5.746 14.975 0.000) 16.040 6.570 ( 3.797 16.208 0.000) 16.647 6.673 ( -2.486 19.390 0.000) 19.549 6.849 ( 3.911 6.551 0.000) 7.630 7.103 ( 5.788 1.745 0.000) 6.045 7.305 ( 17.532 -1.943 0.000) 17.639 7.555 ( 15.478 -4.828 0.000) 16.214 7.738 ( 7.198 -2.101 0.000) 7.498 8.204 ( -7.596 -6.737 0.000) 10.153 8.539 ( -6.837 -5.440 0.000) 8.738 10.588 ( 0.544 -0.768 0.000) 0.941 10.818 ( 5.138 -1.132 0.000) 5.262 11.099 ( -1.495 -1.826 0.000) 2.359 12.077 ( -11.405 -11.449 0.000) 16.160 13.486 ( -4.661 -5.221 0.000) 6.999 13.577 ( -6.230 -5.206 0.000) 8.118 13.655 ( 0.652 4.214 0.000) 4.264 13.871 ( -4.007 7.364 0.000) 8.383 14.196 ( 2.428 -4.623 0.000) 5.222 14.238 ( 5.036 -8.420 0.000) 9.811 ======================= Grid point 30 (16/84) ======================= q-point: ( 0.31 0.15 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.46e-03 1.46e-03 1.46e-03 1.46e-03 1.46e-03 1.46e-03 2.11e-04 2.11e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 Number of triplets: 255 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.287 ( 11.244 1.419 0.000) 11.333 2.298 ( 7.835 3.303 0.000) 8.503 2.819 ( 7.360 12.446 0.000) 14.459 2.845 ( 9.104 13.267 0.000) 16.091 3.255 ( 12.047 2.428 0.000) 12.289 3.478 ( 7.862 3.188 0.000) 8.484 4.535 ( 3.352 4.629 0.000) 5.716 4.705 ( 3.433 -5.107 0.000) 6.154 4.737 ( 2.792 5.900 0.000) 6.527 5.125 ( 12.014 -3.592 0.000) 12.539 5.133 ( 2.375 3.186 0.000) 3.973 5.667 ( 2.764 -0.540 0.000) 2.816 5.810 ( 23.683 1.956 0.000) 23.763 5.938 ( 7.333 6.582 0.000) 9.854 5.990 ( -1.443 8.659 0.000) 8.779 6.449 ( -4.881 12.266 0.000) 13.201 6.543 ( 0.537 19.782 0.000) 19.789 6.654 ( 4.984 13.730 0.000) 14.607 6.689 ( 4.577 11.087 0.000) 11.995 6.808 ( -5.372 14.311 0.000) 15.286 7.324 ( 14.043 -6.297 0.000) 15.390 7.629 ( 11.586 -8.326 0.000) 14.267 7.844 ( 2.429 -5.231 0.000) 5.768 7.907 ( 17.661 -2.732 0.000) 17.871 8.046 ( -7.625 -4.246 0.000) 8.727 8.446 ( -1.307 -7.152 0.000) 7.270 10.611 ( 1.728 -1.662 0.000) 2.397 10.942 ( 5.940 -2.514 0.000) 6.450 11.058 ( -1.837 -3.206 0.000) 3.695 11.859 ( -9.698 -11.246 0.000) 14.850 13.396 ( -3.812 -6.639 0.000) 7.656 13.453 ( -5.362 -7.211 0.000) 8.986 13.660 ( 0.031 4.570 0.000) 4.571 13.788 ( -3.598 6.523 0.000) 7.450 14.252 ( 2.779 -7.467 0.000) 7.967 14.332 ( 3.530 -8.500 0.000) 9.204 ======================= Grid point 31 (17/84) ======================= q-point: ( 0.38 0.15 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.46e-03 1.46e-03 1.46e-03 1.46e-03 1.46e-03 1.46e-03 2.11e-04 2.11e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 Number of triplets: 255 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.441 ( 5.740 0.532 0.000) 5.765 2.465 ( 6.037 -0.138 0.000) 6.038 2.984 ( 7.760 11.943 0.000) 14.243 3.017 ( 7.088 10.719 0.000) 12.851 3.449 ( 6.699 0.263 0.000) 6.704 3.570 ( 1.768 -0.078 0.000) 1.770 4.596 ( 2.412 14.336 0.000) 14.538 4.756 ( -1.065 14.745 0.000) 14.784 4.800 ( 5.781 -10.497 0.000) 11.984 5.147 ( -1.867 -5.627 0.000) 5.929 5.388 ( 12.921 -7.984 0.000) 15.189 5.769 ( 6.655 -1.505 0.000) 6.823 5.995 ( 2.605 5.755 0.000) 6.317 6.044 ( 2.981 5.334 0.000) 6.111 6.198 ( 12.144 1.785 0.000) 12.274 6.284 ( -9.389 8.380 0.000) 12.585 6.547 ( 0.529 18.971 0.000) 18.979 6.696 ( -4.769 15.535 0.000) 16.250 6.755 ( 4.153 8.160 0.000) 9.156 6.785 ( 3.497 7.521 0.000) 8.294 7.584 ( 9.677 -7.041 0.000) 11.968 7.811 ( 6.689 -8.491 0.000) 10.809 7.845 ( -2.547 -5.008 0.000) 5.618 7.916 ( -3.057 -3.733 0.000) 4.825 8.231 ( 12.773 -2.226 0.000) 12.965 8.468 ( 2.198 -6.312 0.000) 6.684 10.661 ( 3.157 -2.672 0.000) 4.136 10.946 ( -4.211 -3.787 0.000) 5.663 11.134 ( 7.811 -4.344 0.000) 8.938 11.669 ( -8.822 -10.407 0.000) 13.643 13.333 ( -2.196 -7.941 0.000) 8.240 13.362 ( -3.350 -8.504 0.000) 9.140 13.662 ( 0.164 4.258 0.000) 4.261 13.726 ( -2.335 5.257 0.000) 5.752 14.307 ( 2.433 -8.534 0.000) 8.874 14.379 ( 1.030 -8.438 0.000) 8.500 ======================= Grid point 32 (18/84) ======================= q-point: ( 0.46 0.15 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.46e-03 1.46e-03 1.46e-03 1.46e-03 1.46e-03 1.46e-03 2.11e-04 2.11e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 Number of triplets: 255 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.529 ( 2.565 -0.363 0.000) 2.591 2.542 ( 1.439 -0.511 0.000) 1.527 3.110 ( 3.743 10.526 0.000) 11.171 3.122 ( 2.576 9.876 0.000) 10.207 3.542 ( 2.671 -1.491 0.000) 3.059 3.576 ( -0.808 -1.754 0.000) 1.932 4.646 ( 2.621 21.202 0.000) 21.364 4.707 ( -3.089 21.461 0.000) 21.682 4.932 ( 6.615 -13.675 0.000) 15.191 5.063 ( -5.651 -12.336 0.000) 13.569 5.646 ( 11.577 -9.297 0.000) 14.847 5.825 ( -3.675 -7.604 0.000) 8.445 6.072 ( 0.304 6.383 0.000) 6.391 6.092 ( -0.473 9.292 0.000) 9.304 6.163 ( 5.563 1.458 0.000) 5.751 6.297 ( -2.198 1.652 0.000) 2.750 6.567 ( 1.257 17.327 0.000) 17.373 6.612 ( -3.205 16.967 0.000) 17.267 6.813 ( 1.618 4.763 0.000) 5.030 6.826 ( 0.532 5.095 0.000) 5.122 7.715 ( 3.665 -6.321 0.000) 7.307 7.775 ( -2.921 -4.286 0.000) 5.187 7.910 ( 2.479 -6.911 0.000) 7.342 7.916 ( 1.147 -5.906 0.000) 6.016 8.427 ( 6.101 -2.658 0.000) 6.655 8.493 ( -0.564 -4.105 0.000) 4.143 10.741 ( 4.523 -3.560 0.000) 5.756 10.844 ( -5.208 -4.020 0.000) 6.579 11.308 ( 8.651 -6.332 0.000) 10.720 11.488 ( -8.698 -8.590 0.000) 12.225 13.305 ( -0.455 -8.825 0.000) 8.836 13.314 ( -1.309 -9.045 0.000) 9.139 13.669 ( 0.623 4.097 0.000) 4.145 13.689 ( -1.324 4.405 0.000) 4.600 14.351 ( 1.822 -8.743 0.000) 8.931 14.380 ( -0.796 -8.597 0.000) 8.634 ======================= Grid point 42 (19/84) ======================= q-point: ( 0.23 0.23 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.46e-03 1.46e-03 1.46e-03 1.46e-03 1.46e-03 1.46e-03 2.11e-04 2.11e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 Number of triplets: 147 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.167 ( 9.070 9.070 0.000) 12.826 2.244 ( 5.105 5.105 0.000) 7.219 2.901 ( 8.148 8.148 0.000) 11.523 2.921 ( 8.718 8.718 0.000) 12.329 3.122 ( 11.257 11.257 0.000) 15.920 3.430 ( 10.648 10.648 0.000) 15.059 4.395 ( -5.777 -5.777 0.000) 8.170 4.669 ( 5.734 5.734 0.000) 8.108 4.730 ( 4.511 4.511 0.000) 6.379 5.071 ( 8.750 8.750 0.000) 12.374 5.164 ( 2.929 2.929 0.000) 4.142 5.492 ( 14.730 14.730 0.000) 20.831 5.630 ( -0.373 -0.373 0.000) 0.527 5.923 ( 7.245 7.245 0.000) 10.245 6.216 ( 7.072 7.072 0.000) 10.002 6.578 ( 7.202 7.202 0.000) 10.185 6.740 ( 9.859 9.859 0.000) 13.943 6.852 ( 9.664 9.664 0.000) 13.667 6.912 ( 3.972 3.972 0.000) 5.617 7.065 ( 7.767 7.767 0.000) 10.984 7.112 ( 2.336 2.336 0.000) 3.304 7.321 ( 1.707 1.707 0.000) 2.414 7.541 ( 8.532 8.532 0.000) 12.066 7.722 ( 0.964 0.964 0.000) 1.363 8.053 ( -7.045 -7.045 0.000) 9.964 8.397 ( -7.649 -7.649 0.000) 10.818 10.575 ( -0.411 -0.411 0.000) 0.581 10.837 ( 2.809 2.809 0.000) 3.973 11.048 ( -3.084 -3.084 0.000) 4.361 11.834 ( -11.456 -11.456 0.000) 16.202 13.365 ( -6.115 -6.115 0.000) 8.648 13.433 ( -7.692 -7.692 0.000) 10.877 13.727 ( 2.358 2.358 0.000) 3.334 14.005 ( 1.780 1.780 0.000) 2.517 14.093 ( -2.418 -2.418 0.000) 3.419 14.120 ( -2.325 -2.325 0.000) 3.289 ======================= Grid point 43 (20/84) ======================= q-point: ( 0.31 0.23 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.46e-03 1.46e-03 1.46e-03 1.46e-03 1.46e-03 1.46e-03 2.11e-04 2.11e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 Number of triplets: 255 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.351 ( 8.181 4.521 0.000) 9.347 2.359 ( 5.852 3.515 0.000) 6.826 3.058 ( 7.264 9.437 0.000) 11.909 3.072 ( 6.660 8.293 0.000) 10.636 3.344 ( 9.046 6.028 0.000) 10.871 3.580 ( 3.485 6.077 0.000) 7.005 4.352 ( 1.771 -11.333 0.000) 11.471 4.799 ( 6.784 2.394 0.000) 7.194 4.836 ( 5.107 3.501 0.000) 6.192 5.207 ( 5.090 11.109 0.000) 12.219 5.207 ( 0.336 3.871 0.000) 3.886 5.627 ( 1.169 -2.928 0.000) 3.153 5.882 ( 19.978 5.683 0.000) 20.770 6.047 ( 4.770 4.012 0.000) 6.233 6.252 ( -2.346 14.783 0.000) 14.969 6.627 ( -5.430 4.366 0.000) 6.968 6.891 ( 4.198 10.263 0.000) 11.089 6.905 ( -2.763 8.963 0.000) 9.380 6.951 ( 1.404 16.007 0.000) 16.068 7.148 ( 6.871 8.255 0.000) 10.741 7.205 ( 2.606 2.921 0.000) 3.915 7.420 ( 8.608 -9.968 0.000) 13.171 7.746 ( -0.130 -2.920 0.000) 2.923 7.863 ( 17.827 -0.796 0.000) 17.845 7.940 ( -4.430 -5.773 0.000) 7.276 8.276 ( -1.963 -8.688 0.000) 8.907 10.575 ( 0.559 -1.647 0.000) 1.739 10.915 ( 3.212 -0.060 0.000) 3.213 10.978 ( -2.435 -4.376 0.000) 5.008 11.617 ( -9.343 -11.467 0.000) 14.792 13.244 ( -5.271 -7.646 0.000) 9.287 13.281 ( -6.597 -8.787 0.000) 10.988 13.751 ( 0.151 3.822 0.000) 3.824 13.918 ( -5.190 5.480 0.000) 7.548 14.104 ( 0.536 -6.359 0.000) 6.381 14.155 ( 3.439 -8.142 0.000) 8.839 ======================= Grid point 44 (21/84) ======================= q-point: ( 0.38 0.23 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.46e-03 1.46e-03 1.46e-03 1.46e-03 1.46e-03 1.46e-03 2.11e-04 2.11e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 Number of triplets: 255 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.474 ( 4.925 2.775 0.000) 5.653 2.491 ( 5.146 2.538 0.000) 5.738 3.203 ( 6.419 8.645 0.000) 10.767 3.203 ( 5.783 6.966 0.000) 9.053 3.481 ( 4.169 2.841 0.000) 5.045 3.594 ( -1.348 2.471 0.000) 2.815 4.450 ( 7.060 -13.617 0.000) 15.339 4.907 ( 0.470 -2.336 0.000) 2.382 4.943 ( 6.741 4.012 0.000) 7.845 5.161 ( -3.694 7.382 0.000) 8.255 5.316 ( 6.126 5.734 0.000) 8.391 5.687 ( 2.988 -4.956 0.000) 5.787 6.114 ( 2.376 1.885 0.000) 3.033 6.193 ( -1.672 12.603 0.000) 12.713 6.227 ( 10.969 1.245 0.000) 11.039 6.406 ( -12.183 2.770 0.000) 12.494 6.893 ( 0.100 5.407 0.000) 5.408 6.894 ( -1.741 8.842 0.000) 9.012 6.994 ( 2.046 18.149 0.000) 18.264 7.115 ( -3.180 20.106 0.000) 20.356 7.406 ( 8.774 -10.077 0.000) 13.362 7.605 ( 8.822 -9.972 0.000) 13.314 7.733 ( -0.589 -4.679 0.000) 4.716 7.817 ( -6.437 -6.080 0.000) 8.854 8.189 ( 12.788 -1.483 0.000) 12.874 8.332 ( 5.203 -6.112 0.000) 8.026 10.601 ( 1.973 -3.003 0.000) 3.593 10.857 ( -5.132 -4.715 0.000) 6.969 11.053 ( 5.915 -3.239 0.000) 6.744 11.446 ( -7.290 -10.468 0.000) 12.756 13.153 ( -3.359 -8.980 0.000) 9.588 13.168 ( -4.129 -9.671 0.000) 10.515 13.747 ( -0.211 3.767 0.000) 3.773 13.828 ( -3.442 4.225 0.000) 5.449 14.130 ( 1.668 -8.123 0.000) 8.292 14.199 ( 0.803 -8.518 0.000) 8.556 ======================= Grid point 45 (22/84) ======================= q-point: ( 0.46 0.23 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.46e-03 1.46e-03 1.46e-03 1.46e-03 1.46e-03 1.46e-03 2.11e-04 2.11e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 Number of triplets: 255 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.551 ( 2.210 2.288 0.000) 3.181 2.560 ( 1.416 2.076 0.000) 2.513 3.300 ( 3.076 7.118 0.000) 7.754 3.305 ( 2.815 8.049 0.000) 8.527 3.529 ( 1.004 0.335 0.000) 1.058 3.554 ( -1.875 -0.161 0.000) 1.881 4.625 ( 9.380 -13.238 0.000) 16.225 4.817 ( -8.252 -11.089 0.000) 13.823 5.059 ( 4.037 10.760 0.000) 11.493 5.111 ( -1.479 13.939 0.000) 14.018 5.475 ( 9.032 -3.233 0.000) 9.593 5.655 ( -6.647 -6.950 0.000) 9.617 6.148 ( 1.508 1.553 0.000) 2.165 6.206 ( -3.546 2.496 0.000) 4.337 6.239 ( 2.907 5.444 0.000) 6.171 6.322 ( -1.312 0.809 0.000) 1.541 6.873 ( -0.023 7.230 0.000) 7.230 6.885 ( -0.783 5.324 0.000) 5.381 7.026 ( 1.300 18.691 0.000) 18.737 7.059 ( -2.087 19.547 0.000) 19.658 7.540 ( 5.114 -10.599 0.000) 11.768 7.649 ( -5.754 -8.114 0.000) 9.948 7.750 ( 4.308 -7.340 0.000) 8.510 7.780 ( 0.670 -6.124 0.000) 6.160 8.378 ( 5.303 -1.725 0.000) 5.577 8.413 ( 1.613 -3.078 0.000) 3.475 10.659 ( 3.639 -4.218 0.000) 5.571 10.750 ( -4.984 -4.923 0.000) 7.006 11.179 ( 6.130 -5.780 0.000) 8.426 11.307 ( -6.307 -8.392 0.000) 10.498 13.107 ( -1.048 -9.851 0.000) 9.907 13.111 ( -1.429 -10.085 0.000) 10.185 13.750 ( 0.577 3.433 0.000) 3.481 13.774 ( -1.843 3.543 0.000) 3.994 14.166 ( 1.702 -8.714 0.000) 8.878 14.195 ( -0.970 -8.779 0.000) 8.833 ======================= Grid point 56 (23/84) ======================= q-point: ( 0.31 0.31 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.46e-03 1.46e-03 1.46e-03 1.46e-03 1.46e-03 1.46e-03 2.11e-04 2.11e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 Number of triplets: 147 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.450 ( 4.943 4.943 0.000) 6.990 2.459 ( 5.430 5.430 0.000) 7.680 3.208 ( 5.525 5.525 0.000) 7.813 3.219 ( 6.640 6.640 0.000) 9.391 3.472 ( 5.437 5.437 0.000) 7.689 3.684 ( 2.632 2.632 0.000) 3.723 4.176 ( -4.585 -4.585 0.000) 6.484 4.813 ( 0.705 0.705 0.000) 0.996 4.874 ( -0.336 -0.336 0.000) 0.475 5.266 ( 0.789 0.789 0.000) 1.115 5.429 ( 8.047 8.047 0.000) 11.380 5.586 ( 0.158 0.158 0.000) 0.223 6.061 ( 10.737 10.737 0.000) 15.184 6.110 ( 2.172 2.172 0.000) 3.071 6.490 ( 5.351 5.351 0.000) 7.567 6.605 ( -7.148 -7.148 0.000) 10.108 6.999 ( -0.017 -0.017 0.000) 0.024 7.052 ( 4.338 4.338 0.000) 6.135 7.152 ( 4.584 4.584 0.000) 6.483 7.154 ( -2.737 -2.737 0.000) 3.871 7.200 ( 4.377 4.377 0.000) 6.191 7.512 ( 7.381 7.381 0.000) 10.438 7.755 ( 1.579 1.579 0.000) 2.233 7.813 ( -6.519 -6.519 0.000) 9.219 7.939 ( 9.690 9.690 0.000) 13.704 8.144 ( -1.248 -1.248 0.000) 1.765 10.548 ( -0.875 -0.875 0.000) 1.237 10.868 ( -5.297 -5.297 0.000) 7.492 10.947 ( 2.133 2.133 0.000) 3.016 11.404 ( -8.782 -8.782 0.000) 12.420 13.092 ( -6.686 -6.686 0.000) 9.455 13.108 ( -7.538 -7.538 0.000) 10.660 13.808 ( 1.466 1.466 0.000) 2.074 13.994 ( -2.251 -2.251 0.000) 3.184 14.004 ( -2.958 -2.958 0.000) 4.183 14.015 ( -1.273 -1.273 0.000) 1.800 ======================= Grid point 57 (24/84) ======================= q-point: ( 0.38 0.31 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.46e-03 1.46e-03 1.46e-03 1.46e-03 1.46e-03 1.46e-03 2.11e-04 2.11e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 Number of triplets: 255 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.549 ( 4.217 4.050 0.000) 5.847 2.560 ( 4.054 3.787 0.000) 5.548 3.318 ( 5.160 4.645 0.000) 6.943 3.346 ( 5.622 5.575 0.000) 7.917 3.549 ( 1.819 3.117 0.000) 3.609 3.664 ( -3.815 3.823 0.000) 5.401 4.190 ( 5.395 -10.984 0.000) 12.238 4.797 ( -7.368 -7.159 0.000) 10.273 4.858 ( 3.910 -7.247 0.000) 8.235 5.237 ( -2.943 -2.640 0.000) 3.954 5.544 ( 3.863 10.625 0.000) 11.306 5.629 ( 2.442 0.643 0.000) 2.525 6.140 ( 1.009 0.697 0.000) 1.226 6.261 ( 6.997 2.318 0.000) 7.371 6.386 ( -11.010 -4.457 0.000) 11.878 6.466 ( -5.153 11.991 0.000) 13.052 6.974 ( -1.231 1.648 0.000) 2.057 7.044 ( -2.909 6.098 0.000) 6.756 7.172 ( 4.428 -11.386 0.000) 12.216 7.263 ( 5.631 5.575 0.000) 7.924 7.357 ( 5.631 0.419 0.000) 5.647 7.598 ( 3.996 12.252 0.000) 12.887 7.633 ( -9.783 -9.464 0.000) 13.611 7.754 ( -0.974 5.436 0.000) 5.523 8.192 ( 11.806 2.490 0.000) 12.066 8.251 ( 8.266 -0.711 0.000) 8.296 10.543 ( 0.533 -2.407 0.000) 2.465 10.753 ( -5.548 -5.293 0.000) 7.668 11.006 ( 3.246 -1.236 0.000) 3.474 11.254 ( -5.805 -7.749 0.000) 9.682 12.976 ( -4.400 -7.804 0.000) 8.959 12.979 ( -4.756 -8.255 0.000) 9.527 13.813 ( -0.536 2.518 0.000) 2.574 13.894 ( -4.114 2.058 0.000) 4.600 13.982 ( 0.439 -5.907 0.000) 5.923 14.038 ( 0.340 -6.834 0.000) 6.842 ======================= Grid point 58 (25/84) ======================= q-point: ( 0.46 0.31 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.46e-03 1.46e-03 1.46e-03 1.46e-03 1.46e-03 1.46e-03 2.11e-04 2.11e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 Number of triplets: 255 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.613 ( 1.767 3.370 0.000) 3.805 2.618 ( 1.322 3.194 0.000) 3.457 3.420 ( 4.330 4.731 0.000) 6.413 3.443 ( 3.011 5.264 0.000) 6.064 3.553 ( -0.931 1.763 0.000) 1.994 3.573 ( -3.893 2.026 0.000) 4.389 4.359 ( 10.262 -12.231 0.000) 15.966 4.591 ( -11.428 -10.954 0.000) 15.830 4.978 ( 7.463 -12.249 0.000) 14.344 5.138 ( -6.866 -10.110 0.000) 12.221 5.609 ( 2.535 9.591 0.000) 9.920 5.646 ( -0.780 4.839 0.000) 4.902 6.162 ( 1.585 -0.020 0.000) 1.585 6.223 ( -4.734 -1.240 0.000) 4.893 6.341 ( 1.477 1.559 0.000) 2.148 6.372 ( -2.763 7.439 0.000) 7.935 6.966 ( 0.383 3.044 0.000) 3.068 6.990 ( -1.945 4.806 0.000) 5.184 7.282 ( 6.124 -13.578 0.000) 14.895 7.354 ( 2.971 9.167 0.000) 9.636 7.394 ( -0.777 8.560 0.000) 8.595 7.435 ( -8.623 -12.096 0.000) 14.855 7.701 ( 4.316 5.636 0.000) 7.099 7.746 ( -0.432 5.027 0.000) 5.046 8.369 ( 4.763 1.305 0.000) 4.939 8.383 ( 3.326 0.556 0.000) 3.373 10.574 ( 2.488 -3.830 0.000) 4.568 10.647 ( -4.470 -4.861 0.000) 6.604 11.077 ( 3.525 -3.964 0.000) 5.304 11.154 ( -4.090 -6.145 0.000) 7.382 12.913 ( -1.539 -8.603 0.000) 8.739 12.914 ( -1.543 -8.463 0.000) 8.603 13.807 ( 0.268 2.034 0.000) 2.052 13.830 ( -2.064 1.822 0.000) 2.754 14.003 ( 1.301 -6.753 0.000) 6.877 14.029 ( -1.003 -7.037 0.000) 7.109 ======================= Grid point 70 (26/84) ======================= q-point: ( 0.38 0.38 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.46e-03 1.46e-03 1.46e-03 1.46e-03 1.46e-03 1.46e-03 2.11e-04 2.11e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 Number of triplets: 147 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.629 ( 3.360 3.360 0.000) 4.751 2.635 ( 3.130 3.130 0.000) 4.426 3.412 ( 4.597 4.597 0.000) 6.501 3.448 ( 4.392 4.392 0.000) 6.211 3.593 ( 0.914 0.914 0.000) 1.293 3.714 ( -0.558 -0.558 0.000) 0.789 4.038 ( -1.870 -1.870 0.000) 2.645 4.609 ( -11.065 -11.065 0.000) 15.648 4.730 ( -4.095 -4.095 0.000) 5.791 5.082 ( -10.420 -10.420 0.000) 14.736 5.684 ( 3.225 3.225 0.000) 4.561 5.693 ( 4.254 4.254 0.000) 6.016 6.146 ( 0.037 0.037 0.000) 0.052 6.262 ( -5.925 -5.925 0.000) 8.380 6.321 ( 3.266 3.266 0.000) 4.620 6.623 ( 1.000 1.000 0.000) 1.414 6.912 ( -3.659 -3.659 0.000) 5.175 7.044 ( -1.321 -1.321 0.000) 1.868 7.101 ( -1.034 -1.034 0.000) 1.462 7.353 ( 5.538 5.538 0.000) 7.832 7.402 ( -11.697 -11.697 0.000) 16.542 7.411 ( 4.854 4.854 0.000) 6.864 7.805 ( 6.159 6.159 0.000) 8.711 7.875 ( 3.650 3.650 0.000) 5.162 8.307 ( 7.654 7.654 0.000) 10.825 8.323 ( 6.616 6.616 0.000) 9.357 10.506 ( -1.036 -1.036 0.000) 1.466 10.644 ( -5.030 -5.030 0.000) 7.113 10.998 ( 0.313 0.313 0.000) 0.442 11.127 ( -4.660 -4.660 0.000) 6.591 12.837 ( -5.228 -5.228 0.000) 7.394 12.840 ( -5.129 -5.129 0.000) 7.254 13.848 ( 0.534 0.534 0.000) 0.755 13.892 ( -2.298 -2.298 0.000) 3.249 13.913 ( -1.599 -1.599 0.000) 2.261 13.923 ( -2.726 -2.726 0.000) 3.855 ======================= Grid point 71 (27/84) ======================= q-point: ( 0.46 0.38 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.46e-03 1.46e-03 1.46e-03 1.46e-03 1.46e-03 1.46e-03 2.11e-04 2.11e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 Number of triplets: 255 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.679 ( 1.325 2.738 0.000) 3.041 2.681 ( 1.121 2.648 0.000) 2.876 3.512 ( 4.979 4.458 0.000) 6.684 3.528 ( 3.163 3.098 0.000) 4.427 3.587 ( -1.260 1.195 0.000) 1.736 3.635 ( -5.460 3.568 0.000) 6.522 4.127 ( 8.864 -9.695 0.000) 13.136 4.356 ( -12.452 -11.659 0.000) 17.058 4.717 ( 3.207 -11.306 0.000) 11.752 4.860 ( -9.879 -14.250 0.000) 17.339 5.736 ( 1.631 3.171 0.000) 3.566 5.744 ( 0.942 3.654 0.000) 3.774 6.150 ( 0.614 -0.873 0.000) 1.068 6.178 ( -2.280 -2.388 0.000) 3.302 6.397 ( 4.411 3.767 0.000) 5.801 6.520 ( -7.256 6.506 0.000) 9.746 6.963 ( 6.150 -9.184 0.000) 11.053 7.043 ( 1.372 -3.012 0.000) 3.310 7.054 ( -2.617 0.991 0.000) 2.799 7.166 ( -10.099 -13.141 0.000) 16.573 7.466 ( 3.778 4.566 0.000) 5.926 7.489 ( 1.622 3.934 0.000) 4.255 7.886 ( 2.404 7.930 0.000) 8.287 7.910 ( 0.167 7.070 0.000) 7.072 8.440 ( 3.890 5.155 0.000) 6.458 8.444 ( 3.505 4.910 0.000) 6.033 10.506 ( 1.087 -2.613 0.000) 2.830 10.553 ( -3.472 -3.998 0.000) 5.295 11.015 ( 1.318 -2.011 0.000) 2.404 11.054 ( -2.542 -3.567 0.000) 4.380 12.765 ( -1.667 -5.491 0.000) 5.739 12.767 ( -1.830 -5.481 0.000) 5.779 13.834 ( -0.454 0.595 0.000) 0.748 13.850 ( -2.023 0.069 0.000) 2.024 13.892 ( 0.910 -3.811 0.000) 3.918 13.910 ( -0.741 -4.206 0.000) 4.271 ======================= Grid point 84 (28/84) ======================= q-point: ( 0.46 0.46 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.46e-03 1.46e-03 1.46e-03 1.46e-03 1.46e-03 1.46e-03 2.11e-04 2.11e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 Number of triplets: 147 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.719 ( 1.034 1.034 0.000) 1.462 2.719 ( 0.972 0.972 0.000) 1.374 3.577 ( 1.671 1.671 0.000) 2.364 3.597 ( -0.228 -0.228 0.000) 0.322 3.610 ( 4.815 4.815 0.000) 6.810 3.682 ( -0.601 -0.601 0.000) 0.849 4.007 ( -0.058 -0.058 0.000) 0.082 4.125 ( -9.750 -9.750 0.000) 13.789 4.560 ( -2.863 -2.863 0.000) 4.049 4.616 ( -8.015 -8.015 0.000) 11.335 5.780 ( 1.200 1.200 0.000) 1.696 5.786 ( 0.705 0.705 0.000) 0.997 6.137 ( -0.266 -0.266 0.000) 0.376 6.143 ( -0.899 -0.899 0.000) 1.272 6.500 ( 6.323 6.323 0.000) 8.942 6.620 ( -0.377 -0.377 0.000) 0.533 6.768 ( -2.330 -2.330 0.000) 3.295 6.908 ( -10.944 -10.944 0.000) 15.477 7.041 ( 0.406 0.406 0.000) 0.574 7.053 ( -0.715 -0.715 0.000) 1.011 7.552 ( 2.838 2.838 0.000) 4.014 7.561 ( 2.026 2.026 0.000) 2.865 7.990 ( 2.442 2.442 0.000) 3.453 7.998 ( 1.720 1.720 0.000) 2.433 8.538 ( 3.066 3.066 0.000) 4.335 8.539 ( 2.977 2.977 0.000) 4.211 10.472 ( -0.497 -0.497 0.000) 0.703 10.488 ( -2.083 -2.083 0.000) 2.945 10.991 ( -0.299 -0.299 0.000) 0.423 11.003 ( -1.447 -1.447 0.000) 2.047 12.689 ( -1.806 -1.806 0.000) 2.554 12.690 ( -1.894 -1.894 0.000) 2.679 13.824 ( -0.888 -0.888 0.000) 1.255 13.829 ( -1.364 -1.364 0.000) 1.929 13.859 ( 0.078 0.078 0.000) 0.110 13.866 ( -0.597 -0.597 0.000) 0.844 ======================= Grid point 169 (29/84) ======================= q-point: ( 0.00 0.00 0.25) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.46e-03 1.46e-03 1.46e-03 1.46e-03 1.46e-03 1.46e-03 2.11e-04 2.11e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 Number of triplets: 56 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.661 ( 0.000 0.000 30.207) 30.207 0.661 ( 0.000 0.000 30.207) 30.207 1.230 ( 0.000 0.000 56.065) 56.065 1.638 ( 0.000 0.000 -13.487) 13.487 1.638 ( 0.000 0.000 -13.487) 13.487 2.944 ( -0.000 -0.000 -20.914) 20.914 4.130 ( 0.000 0.000 0.691) 0.691 4.130 ( 0.000 0.000 0.691) 0.691 4.535 ( -0.000 -0.000 -2.597) 2.597 4.535 ( 0.000 0.000 -2.597) 2.597 4.946 ( 0.000 0.000 5.643) 5.643 4.946 ( 0.000 0.000 5.643) 5.643 5.223 ( -0.000 0.000 7.502) 7.502 5.282 ( 0.000 0.000 -2.637) 2.637 5.282 ( 0.000 0.000 -2.637) 2.637 5.912 ( -0.000 0.000 0.069) 0.069 5.912 ( 0.000 0.000 0.069) 0.069 6.017 ( 0.000 0.000 -5.732) 5.732 6.017 ( 0.000 0.000 -5.732) 5.732 6.038 ( 0.000 0.000 -32.938) 32.938 6.349 ( 0.000 0.000 7.335) 7.335 6.349 ( 0.000 0.000 7.335) 7.335 6.727 ( 0.000 0.000 -2.290) 2.290 6.727 ( 0.000 0.000 -2.290) 2.290 7.607 ( 0.000 -0.000 34.430) 34.430 8.552 ( -0.000 0.000 -10.070) 10.070 10.784 ( 0.000 0.000 2.714) 2.714 11.017 ( -0.000 -0.000 -6.195) 6.195 13.496 ( 0.000 0.000 -0.114) 0.114 13.496 ( 0.000 0.000 -0.114) 0.114 13.503 ( 0.000 -0.000 0.113) 0.113 13.503 ( 0.000 0.000 0.113) 0.113 13.559 ( 0.000 0.000 0.786) 0.786 13.598 ( 0.000 0.000 -0.617) 0.617 13.823 ( 0.000 0.000 4.632) 4.632 14.040 ( -0.000 0.000 -3.617) 3.617 ======================= Grid point 170 (30/84) ======================= q-point: ( 0.08 0.00 0.25) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.46e-03 1.46e-03 1.46e-03 1.46e-03 1.46e-03 1.46e-03 2.11e-04 2.11e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 Number of triplets: 182 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.841 ( 15.372 0.000 22.923) 27.600 0.968 ( 20.682 0.000 23.215) 31.091 1.622 ( 33.779 0.000 32.720) 47.028 1.694 ( 5.294 0.000 -12.544) 13.615 1.863 ( 18.866 0.000 -11.290) 21.986 2.892 ( -3.075 0.000 -16.397) 16.683 4.154 ( 2.174 0.000 0.802) 2.317 4.372 ( 15.147 0.000 0.869) 15.172 4.562 ( 2.309 0.000 -3.268) 4.001 4.661 ( 10.839 0.000 -2.316) 11.084 4.925 ( -2.747 0.000 4.287) 5.092 4.942 ( -0.318 0.000 6.251) 6.259 5.167 ( 7.929 0.000 3.615) 8.714 5.289 ( 0.795 0.000 -2.821) 2.931 5.647 ( -6.417 0.000 -18.969) 20.025 5.899 ( -1.269 0.000 0.064) 1.270 6.013 ( -0.359 0.000 -5.492) 5.504 6.029 ( 8.600 0.000 1.029) 8.662 6.331 ( 21.790 0.000 -11.208) 24.503 6.339 ( -0.929 0.000 7.230) 7.290 6.483 ( 12.507 0.000 0.229) 12.509 6.706 ( -2.013 0.000 -2.324) 3.075 6.855 ( 24.446 0.000 -15.167) 28.769 7.046 ( 55.574 0.000 -53.377) 77.055 7.649 ( 4.331 0.000 30.337) 30.645 8.535 ( -1.742 0.000 -10.177) 10.325 10.782 ( -0.175 0.000 3.404) 3.408 11.028 ( 1.083 0.000 -5.941) 6.039 12.128 ( -54.058 0.000 52.224) 75.164 13.050 ( -23.825 0.000 -3.570) 24.091 13.497 ( 0.147 0.000 -0.119) 0.189 13.505 ( 0.115 0.000 0.118) 0.164 13.786 ( -1.817 0.000 4.421) 4.780 13.884 ( 12.605 0.000 -1.055) 12.649 14.006 ( -3.056 0.000 -3.526) 4.666 14.210 ( 13.598 0.000 -4.776) 14.412 ======================= Grid point 171 (31/84) ======================= q-point: ( 0.15 0.00 0.25) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.46e-03 1.46e-03 1.46e-03 1.46e-03 1.46e-03 1.46e-03 2.11e-04 2.11e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 Number of triplets: 182 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.223 ( 20.308 0.000 14.104) 24.725 1.439 ( 24.364 0.000 11.520) 26.950 1.849 ( 9.397 0.000 -10.185) 13.858 2.265 ( 17.253 0.000 -14.496) 22.535 2.352 ( 30.628 0.000 11.062) 32.564 2.914 ( 7.934 0.000 -1.503) 8.075 4.208 ( 2.559 0.000 1.229) 2.839 4.611 ( 1.642 0.000 -5.285) 5.534 4.753 ( 21.464 0.000 1.870) 21.546 4.854 ( 1.795 0.000 1.639) 2.431 4.941 ( 0.631 0.000 7.765) 7.791 4.990 ( 15.360 0.000 2.233) 15.521 5.322 ( 2.626 0.000 -3.064) 4.036 5.344 ( 5.382 0.000 -2.583) 5.970 5.614 ( 7.061 0.000 -11.316) 13.339 5.859 ( -2.537 0.000 0.023) 2.537 6.004 ( -0.504 0.000 -4.826) 4.852 6.213 ( 8.687 0.000 7.421) 11.425 6.313 ( -1.557 0.000 6.901) 7.074 6.647 ( -3.543 0.000 -2.404) 4.282 6.761 ( 14.958 0.000 -3.097) 15.275 6.858 ( 26.573 0.000 3.006) 26.743 7.250 ( 18.613 0.000 -4.300) 19.103 7.754 ( 9.886 0.000 6.692) 11.938 7.876 ( 18.653 0.000 -36.056) 40.595 8.482 ( -3.003 0.000 -10.016) 10.456 10.782 ( 0.395 0.000 5.044) 5.059 11.055 ( 1.233 0.000 -4.978) 5.129 11.416 ( -19.260 0.000 41.654) 45.891 12.597 ( -19.016 0.000 -8.000) 20.630 13.502 ( 0.270 0.000 -0.122) 0.296 13.508 ( 0.222 0.000 0.121) 0.253 13.730 ( -3.320 0.000 4.088) 5.266 13.916 ( -5.346 0.000 -3.001) 6.131 14.092 ( 8.131 0.000 -4.445) 9.267 14.411 ( 7.366 0.000 2.031) 7.641 ======================= Grid point 172 (32/84) ======================= q-point: ( 0.23 0.00 0.25) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.46e-03 1.46e-03 1.46e-03 1.46e-03 1.46e-03 1.46e-03 2.11e-04 2.11e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 Number of triplets: 182 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.654 ( 20.846 0.000 8.517) 22.518 1.934 ( 22.164 0.000 1.113) 22.192 2.072 ( 11.757 0.000 -7.304) 13.842 2.495 ( 6.984 0.000 -10.232) 12.389 2.866 ( 20.247 0.000 0.699) 20.259 3.210 ( 16.206 0.000 5.413) 17.086 4.241 ( 0.221 0.000 1.981) 1.993 4.596 ( -3.412 0.000 -6.050) 6.945 4.913 ( 5.494 0.000 4.696) 7.228 4.988 ( 4.162 0.000 7.147) 8.270 5.214 ( 18.805 0.000 -2.233) 18.937 5.372 ( 17.595 0.000 0.969) 17.622 5.406 ( 5.575 0.000 -2.737) 6.211 5.469 ( 14.452 0.000 -7.346) 16.212 5.795 ( -3.573 0.000 -0.053) 3.574 5.874 ( 14.461 0.000 -1.279) 14.517 5.995 ( -0.260 0.000 -3.994) 4.002 6.276 ( -1.934 0.000 6.363) 6.650 6.376 ( 7.016 0.000 13.193) 14.942 6.563 ( -4.463 0.000 -2.450) 5.092 7.091 ( 16.848 0.000 -1.911) 16.956 7.384 ( 22.699 0.000 1.785) 22.769 7.605 ( 15.229 0.000 -4.995) 16.027 7.930 ( 7.457 0.000 8.149) 11.046 8.081 ( 2.416 0.000 -22.350) 22.480 8.443 ( 0.270 0.000 -9.333) 9.337 10.808 ( 2.106 0.000 7.400) 7.694 11.070 ( 0.124 0.000 -2.169) 2.173 11.185 ( -4.958 0.000 23.903) 24.412 12.269 ( -12.830 0.000 -9.493) 15.961 13.508 ( 0.347 0.000 -0.103) 0.362 13.514 ( 0.296 0.000 0.101) 0.313 13.657 ( -3.563 0.000 3.105) 4.726 13.795 ( -6.050 0.000 -2.355) 6.493 14.242 ( 6.527 0.000 -5.396) 8.469 14.535 ( 4.728 0.000 3.204) 5.711 ======================= Grid point 173 (33/84) ======================= q-point: ( 0.31 0.00 0.25) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.46e-03 1.46e-03 1.46e-03 1.46e-03 1.46e-03 1.46e-03 2.11e-04 2.11e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 Number of triplets: 182 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.073 ( 19.205 0.000 4.869) 19.813 2.321 ( 14.874 0.000 -3.814) 15.355 2.323 ( 12.143 0.000 -4.559) 12.970 2.620 ( 5.415 0.000 -2.130) 5.819 3.230 ( 14.960 0.000 -0.015) 14.960 3.479 ( 9.497 0.000 1.883) 9.682 4.209 ( -3.193 0.000 2.483) 4.045 4.476 ( -7.745 0.000 -4.598) 9.007 5.096 ( 12.051 0.000 3.405) 12.523 5.104 ( 6.598 0.000 4.153) 7.796 5.429 ( 6.894 0.000 -11.741) 13.616 5.549 ( 7.893 0.000 -1.835) 8.103 5.714 ( -4.232 0.000 -0.108) 4.233 5.764 ( 19.485 0.000 2.352) 19.626 5.903 ( 18.503 0.000 3.780) 18.885 5.995 ( 0.290 0.000 -3.370) 3.382 6.168 ( 14.808 0.000 0.155) 14.808 6.233 ( -2.182 0.000 5.707) 6.110 6.465 ( -5.005 0.000 -2.341) 5.526 6.522 ( 7.476 0.000 10.866) 13.189 7.437 ( 15.617 0.000 -2.128) 15.762 7.739 ( 10.439 0.000 -4.333) 11.302 7.865 ( 8.563 0.000 -9.610) 12.871 8.037 ( 0.760 0.000 2.010) 2.149 8.110 ( 6.636 0.000 2.630) 7.138 8.491 ( 3.412 0.000 -7.312) 8.069 10.857 ( 2.212 0.000 11.429) 11.641 11.065 ( -0.704 0.000 -1.452) 1.613 11.162 ( 2.249 0.000 10.927) 11.155 12.043 ( -9.586 0.000 -8.758) 12.984 13.515 ( 0.358 0.000 -0.063) 0.363 13.520 ( 0.296 0.000 0.062) 0.302 13.590 ( -2.770 0.000 1.660) 3.230 13.677 ( -5.110 0.000 -1.939) 5.466 14.366 ( 5.452 0.000 -4.640) 7.159 14.608 ( 2.344 0.000 2.934) 3.755 ======================= Grid point 174 (34/84) ======================= q-point: ( 0.38 0.00 0.25) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.46e-03 1.46e-03 1.46e-03 1.46e-03 1.46e-03 1.46e-03 2.11e-04 2.11e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 Number of triplets: 182 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.434 ( 15.043 0.000 2.355) 15.227 2.557 ( 9.879 0.000 -2.281) 10.139 2.559 ( 8.479 0.000 -3.338) 9.112 2.710 ( 2.908 0.000 0.836) 3.026 3.482 ( 9.285 0.000 0.469) 9.297 3.617 ( 4.137 0.000 0.543) 4.173 4.125 ( -4.234 0.000 2.132) 4.740 4.295 ( -9.092 0.000 -2.915) 9.548 5.249 ( 7.079 0.000 1.935) 7.338 5.387 ( 14.829 0.000 -0.291) 14.832 5.572 ( 6.781 0.000 -9.882) 11.985 5.620 ( -4.748 0.000 -0.100) 4.749 5.720 ( 8.222 0.000 -0.911) 8.273 6.003 ( 0.182 0.000 -2.908) 2.913 6.096 ( 9.772 0.000 3.563) 10.401 6.138 ( 8.131 0.000 8.553) 11.801 6.191 ( -1.663 0.000 4.723) 5.008 6.357 ( -5.250 0.000 -1.940) 5.597 6.483 ( 13.055 0.000 -3.332) 13.473 6.672 ( 5.815 0.000 3.433) 6.753 7.697 ( 8.722 0.000 -1.790) 8.903 7.837 ( 1.399 0.000 -4.199) 4.426 7.992 ( 5.502 0.000 -2.962) 6.249 8.045 ( 0.832 0.000 1.247) 1.499 8.312 ( 9.748 0.000 3.952) 10.519 8.552 ( 1.876 0.000 -4.806) 5.159 10.896 ( 1.702 0.000 12.381) 12.497 11.033 ( -2.185 0.000 -0.048) 2.186 11.268 ( 7.432 0.000 2.988) 8.010 11.851 ( -9.268 0.000 -6.907) 11.558 13.522 ( 0.287 0.000 -0.027) 0.288 13.525 ( 0.204 0.000 0.027) 0.206 13.546 ( -1.446 0.000 0.110) 1.450 13.590 ( -3.231 0.000 -1.871) 3.733 14.468 ( 4.454 0.000 -2.916) 5.324 14.632 ( -0.042 0.000 2.218) 2.218 ======================= Grid point 175 (35/84) ======================= q-point: ( 0.46 0.00 0.25) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.46e-03 1.46e-03 1.46e-03 1.46e-03 1.46e-03 1.46e-03 2.11e-04 2.11e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 Number of triplets: 182 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.669 ( 6.902 0.000 0.660) 6.933 2.688 ( 4.109 0.000 -1.155) 4.268 2.704 ( 3.369 0.000 -0.622) 3.426 2.735 ( -0.518 0.000 0.444) 0.682 3.619 ( 4.112 0.000 0.708) 4.172 3.660 ( 0.080 0.000 0.544) 0.550 4.068 ( -0.411 0.000 0.846) 0.940 4.129 ( -6.136 0.000 -1.051) 6.225 5.390 ( 6.442 0.000 0.717) 6.482 5.514 ( -5.510 0.000 0.129) 5.512 5.640 ( 7.732 0.000 -3.480) 8.479 5.683 ( 2.826 0.000 -6.509) 7.096 5.877 ( 6.577 0.000 -0.401) 6.589 5.980 ( -3.000 0.000 -1.286) 3.264 6.185 ( 1.607 0.000 1.878) 2.472 6.201 ( 4.089 0.000 6.374) 7.573 6.253 ( -4.520 0.000 -0.852) 4.599 6.258 ( 0.644 0.000 2.781) 2.854 6.672 ( 5.486 0.000 -1.869) 5.796 6.728 ( -0.199 0.000 -1.150) 1.167 7.814 ( 3.356 0.000 0.439) 3.385 7.851 ( -0.320 0.000 0.032) 0.322 8.070 ( 1.907 0.000 1.816) 2.633 8.081 ( 1.640 0.000 -0.059) 1.641 8.474 ( 5.821 0.000 -0.803) 5.876 8.554 ( -1.846 0.000 -3.120) 3.625 10.934 ( 2.083 0.000 8.806) 9.049 10.983 ( -2.532 0.000 3.965) 4.705 11.448 ( 9.565 0.000 -1.520) 9.685 11.652 ( -9.864 0.000 -4.514) 10.848 13.527 ( 0.141 0.000 -0.006) 0.141 13.528 ( 0.042 0.000 0.006) 0.042 13.530 ( -0.096 0.000 -1.127) 1.131 13.543 ( -1.369 0.000 -1.774) 2.241 14.551 ( 3.452 0.000 -0.833) 3.551 14.609 ( -2.066 0.000 0.989) 2.291 ======================= Grid point 183 (36/84) ======================= q-point: ( 0.08 0.08 0.25) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.46e-03 1.46e-03 1.46e-03 1.46e-03 1.46e-03 1.46e-03 2.11e-04 2.11e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 Number of triplets: 182 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.047 ( 14.975 14.975 16.109) 26.608 1.239 ( 19.498 19.498 14.331) 31.076 1.814 ( 18.402 18.402 13.256) 29.205 1.890 ( 10.249 10.249 -14.030) 20.172 1.954 ( 16.423 16.423 4.751) 23.706 2.830 ( -3.179 -3.179 -10.787) 11.687 4.283 ( 2.463 2.463 1.629) 3.846 4.339 ( 7.521 7.521 0.014) 10.636 4.653 ( 5.000 5.000 -1.464) 7.221 4.689 ( 4.011 4.011 -4.140) 7.022 4.817 ( -4.361 -4.361 2.583) 6.687 5.048 ( 3.208 3.208 6.481) 7.911 5.108 ( -1.955 -1.955 -7.986) 8.451 5.212 ( 5.643 5.643 2.765) 8.446 5.931 ( 2.299 2.299 -1.249) 3.482 5.988 ( 5.355 5.355 -0.008) 7.573 6.070 ( 7.245 7.245 -4.099) 11.036 6.080 ( 4.921 4.921 -0.886) 7.016 6.375 ( 10.226 10.226 -4.443) 15.128 6.435 ( 5.095 5.095 5.585) 9.116 6.498 ( 4.825 4.825 -2.084) 7.135 6.854 ( 6.792 6.792 -5.281) 10.961 6.889 ( 7.591 7.591 -3.934) 11.434 7.458 ( 29.008 29.008 -64.947) 76.819 7.680 ( 3.212 3.212 27.518) 27.890 8.523 ( -1.207 -1.207 -10.711) 10.846 10.783 ( 0.013 0.013 3.874) 3.874 11.037 ( 0.794 0.794 -5.784) 5.892 11.720 ( -27.226 -27.226 53.372) 65.810 12.800 ( -17.088 -17.088 -9.178) 25.851 13.541 ( 1.778 1.778 0.620) 2.590 13.579 ( 3.357 3.357 -0.975) 4.847 13.764 ( -2.176 -2.176 4.351) 5.329 13.965 ( -1.494 -1.494 -3.211) 3.844 14.032 ( 5.791 5.791 2.564) 8.582 14.191 ( 2.132 2.132 -3.881) 4.914 ======================= Grid point 184 (37/84) ======================= q-point: ( 0.15 0.08 0.25) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.46e-03 1.46e-03 1.46e-03 1.46e-03 1.46e-03 1.46e-03 2.11e-04 2.11e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 Number of triplets: 338 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.436 ( 21.245 11.100 6.845) 24.928 1.589 ( 15.684 17.561 10.187) 25.655 2.018 ( 8.445 14.267 -10.540) 19.646 2.289 ( 17.518 2.782 -12.739) 21.838 2.455 ( 25.209 11.316 10.900) 29.705 2.872 ( 10.035 -2.580 1.994) 10.551 4.282 ( 1.114 5.861 0.278) 5.972 4.635 ( 13.106 -1.521 0.364) 13.199 4.671 ( 0.517 -4.138 -4.129) 5.869 4.773 ( 3.275 -6.663 -1.010) 7.493 4.889 ( 12.276 0.710 2.526) 12.553 5.068 ( 0.559 3.306 3.795) 5.064 5.218 ( 9.949 7.393 -3.574) 12.899 5.395 ( 10.355 1.339 0.121) 10.442 5.909 ( -2.540 10.154 -2.735) 10.818 6.038 ( 3.556 18.279 -0.315) 18.624 6.157 ( 1.116 11.812 -1.211) 11.926 6.232 ( 8.269 2.524 5.039) 10.007 6.429 ( -0.967 11.322 5.747) 12.734 6.640 ( 7.142 0.046 -2.511) 7.571 6.804 ( 15.640 1.215 0.620) 15.700 6.916 ( 12.760 7.951 -0.747) 15.053 7.227 ( 17.778 -2.041 -4.352) 18.416 7.776 ( 6.438 1.572 15.467) 16.827 7.911 ( 13.014 2.968 -41.416) 43.514 8.483 ( -2.505 -0.110 -11.431) 11.703 10.786 ( 0.503 0.411 5.040) 5.082 11.056 ( 0.833 0.101 -4.795) 4.868 11.283 ( -13.947 -10.668 40.250) 43.914 12.449 ( -15.755 -11.863 -11.457) 22.808 13.558 ( 0.167 4.000 0.629) 4.052 13.604 ( -0.743 6.720 -0.512) 6.780 13.704 ( -3.287 -2.358 4.023) 5.705 13.890 ( -4.939 -2.165 -2.956) 6.150 14.108 ( 3.801 1.848 -2.854) 5.100 14.327 ( 7.548 -6.957 1.986) 10.456 ======================= Grid point 185 (38/84) ======================= q-point: ( 0.23 0.08 0.25) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.46e-03 1.46e-03 1.46e-03 1.46e-03 1.46e-03 1.46e-03 2.11e-04 2.11e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 Number of triplets: 338 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.856 ( 17.909 14.321 4.569) 23.381 1.935 ( 17.623 2.531 1.473) 17.865 2.227 ( 11.629 12.400 -8.010) 18.793 2.520 ( 7.226 4.262 -6.565) 10.652 2.899 ( 18.708 3.561 1.586) 19.109 3.202 ( 16.625 -0.110 5.078) 17.384 4.317 ( 1.454 6.004 0.669) 6.213 4.618 ( -2.637 0.638 -4.790) 5.506 4.796 ( 4.711 -5.804 1.078) 7.552 5.006 ( 13.396 -15.297 -2.278) 20.461 5.091 ( 2.355 5.497 7.338) 9.466 5.267 ( 22.898 2.996 0.834) 23.108 5.450 ( 10.898 5.704 -2.459) 12.544 5.614 ( 10.590 -0.045 -1.684) 10.723 5.860 ( -1.023 10.308 -2.980) 10.779 6.149 ( 4.116 18.001 -1.065) 18.496 6.167 ( 2.424 15.078 -0.376) 15.277 6.382 ( 4.551 2.626 10.649) 11.874 6.411 ( 0.906 11.101 4.983) 12.202 6.660 ( -2.783 8.030 -1.869) 8.702 7.072 ( 15.211 -1.532 -1.952) 15.412 7.367 ( 21.602 -1.641 1.845) 21.742 7.575 ( 15.389 -2.780 -4.725) 16.337 7.915 ( 6.345 -1.410 8.587) 10.770 8.052 ( 1.903 -2.661 -20.881) 21.136 8.440 ( -0.862 -0.630 -10.008) 10.064 10.810 ( 1.779 0.265 7.378) 7.594 11.059 ( -0.763 -1.493 2.733) 3.206 11.116 ( -2.930 -5.490 18.529) 19.546 12.165 ( -11.661 -9.127 -11.348) 18.657 13.549 ( -1.412 2.214 0.493) 2.672 13.572 ( -1.589 3.955 -0.420) 4.283 13.638 ( -2.836 -0.857 3.339) 4.464 13.778 ( -5.450 -0.490 -2.067) 5.849 14.208 ( 5.378 -3.019 -4.802) 7.816 14.458 ( 5.073 -6.832 2.937) 9.002 ======================= Grid point 186 (39/84) ======================= q-point: ( 0.31 0.08 0.25) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.46e-03 1.46e-03 1.46e-03 1.46e-03 1.46e-03 1.46e-03 2.11e-04 2.11e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 Number of triplets: 338 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.185 ( 13.989 7.376 2.313) 15.983 2.266 ( 13.527 -0.689 -1.978) 13.689 2.486 ( 12.650 10.827 -5.183) 17.439 2.662 ( 6.879 5.852 -0.326) 9.037 3.240 ( 14.000 1.174 0.705) 14.067 3.468 ( 9.022 -0.620 1.390) 9.150 4.320 ( -1.272 9.568 1.674) 9.797 4.545 ( -4.708 5.528 -4.679) 8.638 4.921 ( 7.126 -10.420 -0.281) 12.627 5.181 ( 6.983 1.150 5.619) 9.036 5.282 ( 12.856 -8.180 -0.063) 15.238 5.588 ( 6.985 3.571 -6.178) 9.985 5.691 ( 2.421 -0.648 -3.310) 4.152 5.808 ( 17.482 2.094 1.105) 17.641 5.975 ( 10.196 6.120 3.321) 12.347 6.152 ( -0.214 13.957 -1.210) 14.011 6.269 ( 2.025 10.979 2.106) 11.361 6.400 ( 3.048 9.435 4.154) 10.750 6.516 ( 3.566 7.784 1.144) 8.638 6.607 ( 0.513 7.029 4.825) 8.541 7.403 ( 15.438 -3.294 -1.930) 15.903 7.703 ( 10.073 -3.478 -3.850) 11.331 7.838 ( 8.079 -2.454 -9.974) 13.068 8.020 ( 1.551 -1.803 3.807) 4.489 8.083 ( 6.763 -2.390 1.257) 7.282 8.463 ( 2.676 -2.804 -6.880) 7.897 10.848 ( 1.613 -0.817 11.941) 12.078 11.049 ( -0.563 -1.705 0.421) 1.844 11.112 ( 2.480 -4.146 8.134) 9.460 11.954 ( -9.113 -8.076 -9.860) 15.669 13.501 ( -2.523 -2.798 -0.267) 3.777 13.542 ( -1.946 0.019 0.252) 1.963 13.596 ( -1.082 1.650 1.560) 2.515 13.680 ( -3.686 2.204 -1.220) 4.465 14.318 ( 5.055 -4.413 -4.201) 7.917 14.537 ( 2.539 -6.474 2.574) 7.415 ======================= Grid point 187 (40/84) ======================= q-point: ( 0.38 0.08 0.25) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.46e-03 1.46e-03 1.46e-03 1.46e-03 1.46e-03 1.46e-03 2.11e-04 2.11e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 Number of triplets: 338 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.426 ( 9.015 -1.089 -0.710) 9.109 2.493 ( 8.126 -1.538 -0.225) 8.273 2.725 ( 9.984 10.668 -1.762) 14.717 2.802 ( 6.418 8.743 0.422) 10.854 3.473 ( 8.401 -0.578 0.914) 8.471 3.593 ( 3.492 -1.693 0.329) 3.895 4.276 ( -2.417 13.348 1.694) 13.670 4.424 ( -6.541 11.413 -2.893) 13.469 5.075 ( 7.395 -12.783 -0.620) 14.781 5.332 ( 4.920 -6.276 2.766) 8.441 5.539 ( 11.591 -3.995 -0.916) 12.295 5.679 ( 4.050 4.150 -3.279) 6.662 5.748 ( 5.236 3.302 -5.993) 8.616 6.099 ( 0.432 6.742 2.894) 7.349 6.122 ( 10.065 0.984 -0.856) 10.149 6.161 ( 1.074 4.538 4.523) 6.496 6.248 ( -1.139 7.615 3.019) 8.271 6.442 ( -1.945 7.551 -1.322) 7.908 6.597 ( 7.501 9.299 0.121) 11.947 6.706 ( 4.982 3.250 2.752) 6.555 7.666 ( 9.173 -3.059 -1.504) 9.786 7.803 ( 1.454 -3.224 -4.743) 5.917 7.957 ( 5.483 -3.363 -3.023) 7.108 8.025 ( 0.296 -2.078 2.155) 3.008 8.296 ( 10.090 -1.457 3.490) 10.775 8.520 ( 2.142 -3.028 -4.349) 5.716 10.878 ( 1.445 -1.708 12.609) 12.806 11.016 ( -2.317 -1.700 0.407) 2.902 11.220 ( 7.248 -4.225 1.979) 8.620 11.771 ( -8.795 -7.317 -7.705) 13.793 13.459 ( -1.435 -4.932 -0.878) 5.211 13.493 ( -2.384 -4.131 -0.182) 4.773 13.587 ( 0.018 3.199 0.432) 3.228 13.627 ( -1.658 3.908 -0.480) 4.272 14.414 ( 4.206 -5.028 -2.639) 7.067 14.564 ( 0.117 -6.196 1.863) 6.471 ======================= Grid point 188 (41/84) ======================= q-point: ( 0.46 0.08 0.25) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.46e-03 1.46e-03 1.46e-03 1.46e-03 1.46e-03 1.46e-03 2.11e-04 2.11e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 Number of triplets: 338 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.561 ( 4.040 -3.896 -0.627) 5.648 2.590 ( 1.370 -3.957 0.112) 4.189 2.884 ( 4.757 10.767 -0.129) 11.772 2.905 ( 2.599 10.249 -0.114) 10.574 3.593 ( 3.396 -1.945 0.812) 3.997 3.626 ( -0.050 -2.398 0.460) 2.442 4.247 ( 0.255 15.823 0.776) 15.844 4.300 ( -4.753 15.259 -0.823) 16.004 5.220 ( 6.438 -12.924 -0.295) 14.442 5.331 ( -3.755 -12.056 0.411) 12.634 5.740 ( 7.011 3.133 -2.251) 8.002 5.789 ( 2.884 7.543 -5.405) 9.718 5.872 ( 7.157 -0.993 -1.550) 7.390 6.022 ( -6.491 1.147 0.406) 6.604 6.176 ( 1.730 1.438 3.982) 4.574 6.225 ( -1.246 2.588 -0.254) 2.884 6.280 ( 5.266 7.954 0.948) 9.586 6.388 ( -3.784 8.061 1.779) 9.081 6.721 ( 3.777 4.308 -0.730) 5.775 6.757 ( 0.139 2.704 -0.518) 2.757 7.788 ( 3.225 -2.683 0.160) 4.198 7.819 ( -0.057 -3.056 -0.552) 3.106 8.042 ( 1.696 -2.719 2.026) 3.792 8.047 ( 1.769 -3.260 0.131) 3.711 8.459 ( 5.602 -1.355 -0.548) 5.789 8.531 ( -1.342 -2.131 -2.695) 3.688 10.914 ( 2.056 -1.957 9.015) 9.452 10.963 ( -2.608 -1.903 4.328) 5.399 11.392 ( 9.006 -5.068 -2.287) 10.585 11.584 ( -9.258 -6.268 -5.234) 12.345 13.443 ( -0.100 -5.568 -1.176) 5.691 13.454 ( -1.223 -5.359 -0.915) 5.573 13.592 ( 0.373 3.530 0.075) 3.550 13.603 ( -0.766 3.841 -0.146) 3.920 14.491 ( 3.229 -5.487 -0.816) 6.419 14.545 ( -1.872 -5.883 0.764) 6.221 ======================= Grid point 197 (42/84) ======================= q-point: ( 0.15 0.15 0.25) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.46e-03 1.46e-03 1.46e-03 1.46e-03 1.46e-03 1.46e-03 2.11e-04 2.11e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 Number of triplets: 182 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.683 ( 14.091 14.091 3.162) 20.178 1.915 ( 10.968 10.968 0.843) 15.534 2.358 ( 12.319 12.319 -10.971) 20.588 2.413 ( 13.343 13.343 -5.599) 19.683 2.823 ( 19.167 19.167 7.243) 28.057 2.872 ( 5.957 5.957 6.905) 10.892 4.379 ( 1.921 1.921 -1.897) 3.314 4.512 ( -2.464 -2.464 -7.550) 8.315 4.705 ( 2.090 2.090 3.446) 4.541 4.748 ( 5.490 5.490 0.115) 7.765 5.011 ( 10.532 10.532 4.150) 15.462 5.148 ( 2.816 2.816 5.258) 6.596 5.426 ( 11.742 11.742 -5.632) 17.535 5.471 ( 5.574 5.574 -2.405) 8.242 6.058 ( 4.136 4.136 5.393) 7.956 6.307 ( 6.093 6.093 2.474) 8.965 6.339 ( 10.325 10.325 2.279) 14.779 6.422 ( 9.659 9.659 -1.643) 13.759 6.684 ( 5.439 5.439 -2.215) 8.005 6.718 ( 8.052 8.052 1.750) 11.520 6.850 ( 10.090 10.090 5.574) 15.320 7.130 ( 5.638 5.638 -4.209) 9.016 7.215 ( 7.359 7.359 -2.397) 10.679 7.815 ( 2.475 2.475 16.163) 16.537 7.962 ( 1.381 1.381 -33.021) 33.078 8.464 ( -2.081 -2.081 -12.799) 13.132 10.800 ( 1.018 1.018 4.732) 4.946 11.049 ( -3.101 -3.101 11.268) 12.092 11.077 ( -5.506 -5.506 18.304) 19.891 12.182 ( -12.895 -12.895 -14.023) 23.004 13.601 ( -2.566 -2.566 1.828) 4.064 13.663 ( 0.784 0.784 3.371) 3.548 13.669 ( -2.002 -2.002 -1.174) 3.065 13.863 ( 0.175 0.175 -4.220) 4.228 14.174 ( 0.667 0.667 1.012) 1.383 14.187 ( -1.434 -1.434 0.236) 2.042 ======================= Grid point 198 (43/84) ======================= q-point: ( 0.23 0.15 0.25) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.46e-03 1.46e-03 1.46e-03 1.46e-03 1.46e-03 1.46e-03 2.11e-04 2.11e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 Number of triplets: 338 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.996 ( 14.937 6.171 0.129) 16.162 2.107 ( 8.804 6.204 -1.864) 10.931 2.552 ( 9.887 17.918 -4.953) 21.056 2.698 ( 9.856 10.434 -2.361) 14.546 3.031 ( 12.405 8.900 5.302) 16.162 3.242 ( 15.833 5.094 2.281) 16.788 4.408 ( 2.624 1.413 -4.197) 5.147 4.530 ( 2.788 -8.392 -5.699) 10.521 4.774 ( 2.983 5.472 4.991) 7.984 4.898 ( 8.594 4.654 -0.298) 9.778 5.200 ( 3.051 3.352 7.721) 8.953 5.346 ( 20.635 4.626 3.427) 21.423 5.564 ( 4.411 4.935 -3.542) 7.507 5.686 ( 10.714 7.938 -4.672) 14.129 6.084 ( -0.117 10.709 3.246) 11.191 6.439 ( 5.426 6.061 3.703) 8.938 6.506 ( 4.712 14.776 1.510) 15.583 6.550 ( 4.656 17.125 -0.577) 17.757 6.721 ( -1.590 17.229 2.776) 17.523 6.830 ( 4.266 6.128 -1.329) 7.584 7.062 ( 6.660 2.037 -2.213) 7.308 7.314 ( 16.062 -3.463 0.847) 16.453 7.508 ( 16.016 -2.635 -2.607) 16.440 7.876 ( 2.946 -2.005 9.094) 9.767 7.977 ( 0.756 -4.356 -16.851) 17.421 8.402 ( -3.192 -3.320 -10.090) 11.092 10.823 ( 0.702 1.085 7.312) 7.425 10.954 ( -1.730 -6.798 22.359) 23.433 11.053 ( -0.821 -1.617 -3.911) 4.311 11.936 ( -10.644 -12.027 -13.430) 20.935 13.505 ( -5.357 -5.085 1.546) 7.546 13.572 ( -5.879 -5.272 -0.387) 7.906 13.681 ( 0.191 4.718 2.248) 5.229 13.849 ( -2.370 6.220 -2.029) 6.959 14.137 ( 1.381 -3.074 -2.901) 4.447 14.285 ( 4.783 -8.989 2.069) 10.391 ======================= Grid point 199 (44/84) ======================= q-point: ( 0.31 0.15 0.25) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.46e-03 1.46e-03 1.46e-03 1.46e-03 1.46e-03 1.46e-03 2.11e-04 2.11e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 Number of triplets: 338 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.254 ( 9.476 2.214 -2.006) 9.936 2.303 ( 9.953 2.206 -0.159) 10.196 2.771 ( 10.798 15.400 -2.068) 18.922 2.867 ( 7.482 11.431 0.186) 13.663 3.290 ( 11.165 3.875 2.742) 12.132 3.477 ( 7.260 2.076 -0.180) 7.553 4.494 ( 5.107 0.958 -2.785) 5.895 4.604 ( 3.987 -1.305 -4.759) 6.344 4.819 ( 1.547 6.206 3.523) 7.302 5.081 ( 8.194 -2.416 -1.537) 8.679 5.287 ( 5.308 1.826 10.460) 11.871 5.624 ( 4.411 -0.268 -3.544) 5.665 5.772 ( 9.233 8.375 -6.649) 14.128 5.859 ( 12.633 3.520 1.696) 13.223 6.125 ( 4.333 7.919 3.941) 9.850 6.460 ( -5.077 8.634 2.320) 10.282 6.542 ( 0.251 18.758 -0.030) 18.759 6.636 ( 4.323 14.590 0.097) 15.218 6.734 ( 2.767 10.363 2.525) 11.019 6.818 ( -2.386 13.700 0.679) 13.923 7.304 ( 14.235 -5.914 -1.392) 15.478 7.588 ( 9.517 -7.725 -2.793) 12.572 7.772 ( 5.822 -3.510 -9.802) 11.929 7.954 ( 3.693 -4.340 6.799) 8.871 8.024 ( 6.997 -3.170 -0.800) 7.723 8.373 ( 1.156 -5.837 -5.695) 8.237 10.821 ( -0.311 -1.899 14.211) 14.341 10.982 ( 2.594 -4.219 5.771) 7.605 11.032 ( -0.213 -3.165 -1.234) 3.404 11.739 ( -8.518 -11.795 -11.385) 18.474 13.399 ( -4.569 -6.487 0.140) 7.935 13.454 ( -5.249 -7.140 0.196) 8.863 13.677 ( -0.361 5.000 1.278) 5.174 13.785 ( -3.215 6.399 -0.294) 7.168 14.200 ( 3.783 -6.425 -3.155) 8.096 14.364 ( 2.721 -9.483 1.645) 10.002 ======================= Grid point 200 (45/84) ======================= q-point: ( 0.38 0.15 0.25) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.46e-03 1.46e-03 1.46e-03 1.46e-03 1.46e-03 1.46e-03 2.11e-04 2.11e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 Number of triplets: 338 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.417 ( 6.451 0.730 -1.462) 6.655 2.473 ( 5.891 -0.139 0.230) 5.897 2.978 ( 8.656 12.565 -0.236) 15.260 3.016 ( 6.613 10.395 -0.272) 12.323 3.472 ( 6.266 0.755 1.852) 6.577 3.568 ( 2.018 -0.411 -0.269) 2.077 4.592 ( 3.859 10.979 -0.371) 11.643 4.679 ( 2.682 8.246 -3.691) 9.424 4.854 ( 2.471 -0.959 1.938) 3.283 5.167 ( -1.324 -7.138 0.944) 7.321 5.433 ( 9.459 -5.477 4.951) 12.000 5.747 ( 7.694 0.504 -2.605) 8.139 5.838 ( 2.543 6.072 -6.916) 9.548 6.123 ( 5.647 0.695 -4.881) 7.497 6.211 ( 2.998 4.569 7.015) 8.892 6.309 ( -5.808 7.055 2.315) 9.427 6.545 ( 0.280 19.049 -0.165) 19.052 6.675 ( -1.605 14.338 -1.271) 14.483 6.778 ( 2.312 6.107 1.545) 6.710 6.830 ( 2.399 10.524 2.765) 11.142 7.564 ( 9.594 -6.815 -1.125) 11.822 7.705 ( 2.244 -6.217 -5.519) 8.611 7.854 ( 4.815 -6.459 -2.517) 8.441 7.954 ( -0.884 -4.758 3.044) 5.717 8.258 ( 10.789 -2.103 2.568) 11.288 8.432 ( 3.324 -5.270 -3.018) 6.923 10.825 ( 0.773 -3.325 12.981) 13.422 10.963 ( -2.656 -3.370 1.516) 4.550 11.116 ( 6.321 -5.181 -0.585) 8.193 11.573 ( -7.672 -10.982 -9.023) 16.152 13.324 ( -2.528 -7.809 -0.721) 8.240 13.361 ( -3.564 -8.127 0.077) 8.875 13.671 ( -0.096 4.504 0.714) 4.562 13.728 ( -2.227 5.238 0.079) 5.692 14.277 ( 3.461 -7.696 -1.913) 8.653 14.396 ( 0.389 -9.380 0.959) 9.437 ======================= Grid point 201 (46/84) ======================= q-point: ( 0.46 0.15 0.25) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.46e-03 1.46e-03 1.46e-03 1.46e-03 1.46e-03 1.46e-03 2.11e-04 2.11e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 Number of triplets: 338 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.519 ( 3.218 -0.229 -0.636) 3.289 2.543 ( 0.984 -0.612 0.016) 1.159 3.111 ( 3.668 10.504 0.068) 11.126 3.120 ( 2.748 9.972 -0.222) 10.347 3.556 ( 2.220 -1.352 1.120) 2.830 3.581 ( -0.382 -1.779 0.346) 1.852 4.655 ( 2.453 21.160 0.730) 21.315 4.694 ( -1.051 20.501 -0.930) 20.549 4.941 ( 5.738 -12.275 0.454) 13.558 5.071 ( -6.308 -12.338 0.774) 13.879 5.654 ( 10.781 -8.910 0.988) 14.021 5.820 ( -3.130 -5.873 -0.596) 6.681 5.938 ( 6.083 5.097 -6.728) 10.404 6.048 ( -6.179 3.563 -5.284) 8.877 6.258 ( 2.438 3.679 5.255) 6.863 6.298 ( -0.285 4.811 1.372) 5.011 6.561 ( 1.767 17.383 -0.585) 17.482 6.621 ( -3.249 14.584 0.421) 14.947 6.823 ( 1.810 5.308 0.445) 5.626 6.849 ( -0.486 6.852 1.105) 6.958 7.691 ( 3.249 -6.848 -0.764) 7.618 7.724 ( -0.188 -6.067 -2.480) 6.557 7.944 ( 2.662 -6.547 0.908) 7.125 7.956 ( 0.753 -5.743 2.400) 6.270 8.423 ( 5.095 -1.965 0.084) 5.462 8.473 ( 0.111 -3.209 -1.535) 3.559 10.854 ( 1.952 -3.749 9.363) 10.273 10.904 ( -2.789 -3.715 5.168) 6.950 11.260 ( 7.334 -7.060 -4.003) 10.939 11.416 ( -7.583 -9.250 -6.654) 13.687 13.295 ( -0.372 -8.543 -0.839) 8.592 13.308 ( -1.608 -8.602 -0.450) 8.762 13.675 ( 0.462 4.224 0.397) 4.268 13.692 ( -1.229 4.446 0.218) 4.618 14.341 ( 2.654 -8.515 -0.708) 8.947 14.384 ( -1.455 -9.069 0.228) 9.188 ======================= Grid point 211 (47/84) ======================= q-point: ( 0.23 0.23 0.25) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.46e-03 1.46e-03 1.46e-03 1.46e-03 1.46e-03 1.46e-03 2.11e-04 2.11e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 Number of triplets: 182 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.159 ( 8.966 8.966 -0.339) 12.684 2.218 ( 5.711 5.711 -2.283) 8.393 2.863 ( 10.660 10.660 -1.663) 15.168 2.901 ( 9.583 9.583 -1.741) 13.664 3.218 ( 8.976 8.976 6.895) 14.446 3.417 ( 9.659 9.659 -1.520) 13.744 4.358 ( -3.794 -3.794 -2.363) 5.863 4.470 ( 2.725 2.725 -8.992) 9.783 4.919 ( 6.635 6.635 8.169) 12.441 5.068 ( 8.555 8.555 -0.476) 12.108 5.249 ( 2.358 2.358 6.768) 7.545 5.481 ( 7.653 7.653 -1.992) 11.005 5.667 ( 7.294 7.294 3.915) 11.033 5.887 ( 9.130 9.130 -3.511) 13.381 6.267 ( 5.479 5.479 5.105) 9.278 6.543 ( 4.331 4.331 -3.501) 7.054 6.770 ( 9.470 9.470 2.113) 13.559 6.840 ( 9.672 9.672 -1.126) 13.725 6.911 ( 4.922 4.922 0.120) 6.962 7.045 ( 6.623 6.623 -2.197) 9.621 7.102 ( 2.244 2.244 1.096) 3.358 7.277 ( 1.749 1.749 -4.045) 4.741 7.553 ( 9.113 9.113 1.847) 13.020 7.852 ( -0.544 -0.544 10.434) 10.462 7.891 ( -2.566 -2.566 -12.833) 13.336 8.304 ( -5.540 -5.540 -8.008) 11.203 10.828 ( -3.934 -3.934 21.069) 21.791 10.865 ( 1.866 1.866 2.554) 3.673 11.013 ( -2.269 -2.269 -3.029) 4.413 11.695 ( -10.814 -10.814 -13.111) 20.144 13.381 ( -6.475 -6.475 1.420) 9.267 13.430 ( -7.547 -7.547 -0.375) 10.680 13.761 ( 2.374 2.374 3.082) 4.558 13.946 ( 1.757 1.757 -4.567) 5.199 14.102 ( -2.458 -2.458 0.826) 3.573 14.132 ( -2.195 -2.195 0.323) 3.122 ======================= Grid point 212 (48/84) ======================= q-point: ( 0.31 0.23 0.25) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.46e-03 1.46e-03 1.46e-03 1.46e-03 1.46e-03 1.46e-03 2.11e-04 2.11e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 Number of triplets: 338 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.332 ( 7.083 5.127 -1.174) 8.822 2.359 ( 7.641 3.632 -0.272) 8.464 3.048 ( 8.211 10.419 -0.422) 13.272 3.070 ( 6.828 8.009 -0.374) 10.531 3.397 ( 7.491 5.997 4.317) 10.522 3.563 ( 3.773 5.666 -1.783) 7.037 4.346 ( 2.808 -9.084 -0.002) 9.508 4.576 ( 7.139 -2.336 -10.161) 12.636 5.030 ( 3.894 8.569 7.772) 12.206 5.187 ( 3.239 11.376 -1.101) 11.879 5.305 ( 2.162 0.698 7.551) 7.885 5.586 ( 3.909 -3.159 -3.649) 6.211 5.934 ( 15.325 7.169 3.654) 17.309 6.010 ( 2.504 9.269 -2.147) 9.839 6.303 ( -0.387 9.388 3.020) 9.869 6.566 ( -4.146 2.332 -3.984) 6.205 6.891 ( 0.070 9.321 1.381) 9.423 6.933 ( 0.419 12.580 0.793) 12.612 6.945 ( 0.984 12.544 -0.382) 12.588 7.117 ( 6.767 8.123 -2.824) 10.943 7.202 ( 4.815 1.102 -0.261) 4.947 7.396 ( 8.406 -9.186 -1.577) 12.551 7.724 ( 0.221 0.291 -5.696) 5.707 7.871 ( 2.659 -2.597 5.512) 6.648 7.950 ( 10.211 -3.784 0.441) 10.898 8.228 ( 0.244 -7.665 -4.198) 8.743 10.764 ( -1.957 -3.478 15.692) 16.192 10.922 ( 2.198 -1.174 1.022) 2.693 10.964 ( -1.493 -3.563 -1.093) 4.014 11.496 ( -8.273 -10.996 -11.254) 17.777 13.249 ( -5.929 -7.590 0.407) 9.640 13.282 ( -6.329 -8.828 0.121) 10.863 13.776 ( -0.508 4.177 2.097) 4.701 13.908 ( -4.151 4.949 -1.021) 6.539 14.071 ( 1.325 -5.486 -1.930) 5.965 14.170 ( 2.341 -8.757 0.643) 9.087 ======================= Grid point 213 (49/84) ======================= q-point: ( 0.38 0.23 0.25) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.46e-03 1.46e-03 1.46e-03 1.46e-03 1.46e-03 1.46e-03 2.11e-04 2.11e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 Number of triplets: 338 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.461 ( 5.327 3.437 -0.808) 6.391 2.496 ( 5.059 2.332 0.153) 5.572 3.196 ( 5.768 7.475 -0.255) 9.445 3.209 ( 6.666 8.511 0.247) 10.814 3.509 ( 3.259 2.754 2.318) 4.855 3.587 ( -0.726 2.379 -0.739) 2.595 4.458 ( 7.442 -11.898 0.905) 14.063 4.738 ( 7.296 -6.069 -8.097) 12.475 5.081 ( 0.982 10.470 5.259) 11.757 5.191 ( -3.484 8.348 1.714) 9.207 5.345 ( 3.699 -0.420 3.353) 5.010 5.682 ( 3.772 -5.267 -0.747) 6.521 6.018 ( -0.238 9.862 -4.847) 10.991 6.161 ( 3.917 2.956 -4.730) 6.816 6.304 ( 0.434 4.864 5.810) 7.590 6.413 ( -6.137 2.635 0.403) 6.691 6.859 ( -1.473 6.745 -0.689) 6.938 6.916 ( -1.997 7.898 -0.551) 8.165 7.002 ( 2.779 18.187 0.571) 18.407 7.139 ( -0.798 17.020 1.969) 17.152 7.390 ( 8.222 -9.584 -0.714) 12.648 7.554 ( 5.460 -7.085 -4.158) 9.864 7.711 ( 1.184 -6.364 -2.550) 6.957 7.834 ( -2.919 -6.235 2.293) 7.257 8.217 ( 11.535 -1.602 2.084) 11.831 8.317 ( 6.131 -5.160 -1.305) 8.119 10.745 ( 0.053 -4.227 12.257) 12.966 10.882 ( -3.375 -4.286 2.358) 5.943 11.023 ( 4.461 -3.657 -2.501) 6.287 11.347 ( -6.324 -10.234 -9.228) 15.162 13.148 ( -3.629 -8.824 -0.338) 9.548 13.173 ( -4.152 -9.576 0.309) 10.442 13.761 ( -0.657 3.865 1.049) 4.059 13.827 ( -3.254 4.061 -0.136) 5.205 14.115 ( 2.326 -7.504 -1.035) 7.924 14.200 ( 0.459 -9.082 0.020) 9.094 ======================= Grid point 214 (50/84) ======================= q-point: ( 0.46 0.23 0.25) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.46e-03 1.46e-03 1.46e-03 1.46e-03 1.46e-03 1.46e-03 2.11e-04 2.11e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 Number of triplets: 338 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.545 ( 2.549 2.541 -0.381) 3.619 2.561 ( 1.147 2.084 0.000) 2.379 3.296 ( 3.402 7.315 -0.202) 8.070 3.310 ( 2.434 8.113 0.288) 8.475 3.542 ( 0.532 0.019 1.007) 1.140 3.560 ( -1.358 -0.065 0.415) 1.422 4.637 ( 9.301 -12.679 1.074) 15.762 4.796 ( -3.711 -11.825 -1.820) 12.526 5.080 ( 0.626 12.031 1.854) 12.190 5.119 ( -2.318 13.721 0.512) 13.925 5.475 ( 8.345 -4.913 0.032) 9.683 5.651 ( -6.876 -7.686 -0.347) 10.319 6.045 ( 2.827 5.660 -5.393) 8.314 6.119 ( -4.144 3.092 -5.942) 7.877 6.325 ( 2.496 2.858 4.601) 5.964 6.375 ( -1.246 2.250 3.216) 4.118 6.842 ( 0.244 6.665 -1.826) 6.915 6.869 ( -2.104 7.075 -1.811) 7.600 7.054 ( 2.417 18.282 1.816) 18.530 7.106 ( -2.381 17.621 3.376) 18.099 7.508 ( 3.919 -10.368 -1.788) 11.228 7.573 ( -2.256 -7.730 -4.612) 9.280 7.783 ( 3.535 -8.501 1.116) 9.274 7.812 ( 0.099 -7.329 2.120) 7.630 8.387 ( 4.677 -1.286 0.780) 4.913 8.412 ( 2.113 -2.338 -0.170) 3.156 10.763 ( 1.721 -4.753 9.125) 10.431 10.814 ( -3.005 -4.820 5.747) 8.080 11.121 ( 4.926 -6.022 -5.207) 9.361 11.227 ( -5.355 -8.418 -7.352) 12.393 13.102 ( -0.836 -9.647 -0.343) 9.689 13.112 ( -1.743 -9.869 -0.003) 10.022 13.756 ( 0.309 3.400 0.487) 3.448 13.776 ( -1.667 3.439 0.141) 3.824 14.160 ( 1.936 -8.472 -0.433) 8.701 14.192 ( -1.090 -8.978 -0.229) 9.046 ======================= Grid point 225 (51/84) ======================= q-point: ( 0.31 0.31 0.25) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.46e-03 1.46e-03 1.46e-03 1.46e-03 1.46e-03 1.46e-03 2.11e-04 2.11e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 Number of triplets: 182 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.448 ( 5.255 5.255 -0.123) 7.433 2.455 ( 5.593 5.593 -0.337) 7.917 3.211 ( 5.822 5.822 0.198) 8.236 3.217 ( 6.739 6.739 -0.130) 9.531 3.515 ( 4.726 4.726 3.667) 7.624 3.664 ( 2.800 2.800 -1.978) 4.426 4.204 ( -3.559 -3.559 3.005) 5.862 4.544 ( -0.184 -0.184 -13.109) 13.111 5.129 ( 1.101 1.101 11.927) 12.028 5.316 ( -0.262 -0.262 4.282) 4.298 5.413 ( 7.501 7.501 -1.843) 10.767 5.532 ( 0.141 0.141 -4.397) 4.402 6.115 ( 9.347 9.347 4.069) 13.830 6.138 ( 3.100 3.100 2.402) 4.999 6.464 ( 3.566 3.566 -1.935) 5.401 6.541 ( -4.917 -4.917 -5.199) 8.682 6.996 ( 0.437 0.437 0.775) 0.991 7.087 ( 3.678 3.678 2.422) 5.738 7.097 ( -0.055 -0.055 -3.103) 3.104 7.174 ( 2.729 2.729 0.005) 3.859 7.207 ( 4.084 4.084 0.900) 5.846 7.405 ( 4.098 4.098 -8.320) 10.139 7.799 ( 0.463 0.463 3.135) 3.202 7.830 ( -2.072 -2.072 1.037) 3.108 7.959 ( 8.830 8.830 2.241) 12.687 8.117 ( 0.126 0.126 -2.651) 2.657 10.697 ( -2.587 -2.587 12.899) 13.408 10.877 ( -4.114 -4.114 0.962) 5.897 10.931 ( 1.084 1.084 -1.408) 2.082 11.299 ( -7.944 -7.944 -9.784) 14.897 13.097 ( -6.892 -6.892 0.371) 9.754 13.108 ( -7.508 -7.508 -0.019) 10.618 13.835 ( 1.124 1.124 2.412) 2.888 13.961 ( -1.020 -1.020 -2.817) 3.165 13.998 ( -2.407 -2.407 0.423) 3.430 14.025 ( -2.679 -2.679 -0.138) 3.791 ======================= Grid point 226 (52/84) ======================= q-point: ( 0.38 0.31 0.25) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.46e-03 1.46e-03 1.46e-03 1.46e-03 1.46e-03 1.46e-03 2.11e-04 2.11e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 Number of triplets: 338 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.547 ( 4.204 4.478 -0.080) 6.143 2.562 ( 4.210 3.713 0.082) 5.614 3.321 ( 5.052 5.087 0.251) 7.174 3.348 ( 5.871 5.243 0.158) 7.872 3.574 ( 0.868 3.041 2.133) 3.814 3.655 ( -3.048 3.623 -0.894) 4.818 4.223 ( 4.980 -10.156 3.284) 11.779 4.566 ( 1.522 -8.557 -11.484) 14.402 5.083 ( -4.728 -6.510 10.970) 13.604 5.259 ( -4.226 -3.515 1.658) 5.741 5.499 ( 2.893 9.372 -3.759) 10.504 5.612 ( 4.076 0.273 -1.551) 4.370 6.164 ( 0.011 3.334 1.936) 3.855 6.245 ( 0.896 4.709 -1.202) 4.942 6.409 ( -4.535 -2.982 1.475) 5.624 6.444 ( -3.288 8.020 -1.549) 8.805 6.963 ( -1.761 2.962 -0.488) 3.480 7.049 ( -3.034 4.957 -0.267) 5.818 7.151 ( 3.232 -8.640 -0.453) 9.236 7.288 ( 5.894 3.370 0.357) 6.799 7.312 ( 2.345 0.689 -3.039) 3.900 7.499 ( 6.543 -4.044 -4.372) 8.848 7.694 ( -6.297 8.160 1.843) 10.471 7.778 ( -2.735 3.634 1.933) 4.941 8.209 ( 11.574 1.653 1.351) 11.769 8.250 ( 8.981 -0.320 -0.221) 8.989 10.662 ( -0.730 -3.463 10.390) 10.976 10.789 ( -4.111 -4.546 3.422) 7.020 10.967 ( 2.116 -1.787 -3.549) 4.502 11.165 ( -5.131 -7.190 -8.285) 12.110 12.973 ( -4.649 -7.707 -0.108) 9.002 12.983 ( -4.626 -8.374 0.211) 9.569 13.826 ( -1.175 2.429 1.112) 2.918 13.890 ( -3.887 1.953 -0.397) 4.368 13.977 ( 0.932 -5.567 -0.356) 5.656 14.032 ( 0.272 -6.950 -0.442) 6.969 ======================= Grid point 227 (53/84) ======================= q-point: ( 0.46 0.31 0.25) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.46e-03 1.46e-03 1.46e-03 1.46e-03 1.46e-03 1.46e-03 2.11e-04 2.11e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 Number of triplets: 338 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.612 ( 1.860 3.609 -0.022) 4.060 2.619 ( 1.238 3.268 0.116) 3.496 3.421 ( 4.313 5.004 0.099) 6.607 3.449 ( 3.015 5.231 0.466) 6.056 3.558 ( -1.647 1.591 0.307) 2.310 3.580 ( -3.281 1.847 0.579) 3.809 4.376 ( 8.894 -12.353 1.551) 15.301 4.542 ( -5.342 -12.519 -3.867) 14.150 5.030 ( 1.965 -11.171 4.051) 12.044 5.144 ( -6.833 -10.311 0.298) 12.374 5.568 ( 3.722 8.176 -3.025) 9.479 5.633 ( -1.797 4.759 -1.297) 5.249 6.160 ( 0.136 4.199 -0.221) 4.207 6.190 ( -2.931 3.477 -1.603) 4.822 6.381 ( 0.471 1.914 1.843) 2.698 6.404 ( -1.167 2.048 2.890) 3.729 6.949 ( 0.550 4.334 -1.209) 4.533 6.985 ( -2.703 4.961 -0.758) 5.700 7.220 ( 3.233 -10.535 -2.939) 11.405 7.282 ( -2.539 -5.208 -5.480) 7.975 7.418 ( 5.057 5.320 3.443) 8.107 7.521 ( -4.912 -0.308 3.446) 6.008 7.683 ( 4.529 6.230 -1.388) 7.826 7.743 ( -1.366 4.173 -0.242) 4.398 8.381 ( 4.555 1.088 0.872) 4.763 8.391 ( 3.561 0.678 0.539) 3.664 10.667 ( 1.250 -4.261 8.301) 9.414 10.713 ( -3.074 -4.667 6.001) 8.201 11.016 ( 2.630 -4.081 -5.540) 7.367 11.078 ( -3.436 -5.900 -7.031) 9.800 12.911 ( -1.343 -8.392 -0.095) 8.499 12.916 ( -1.768 -8.609 0.088) 8.789 13.811 ( -0.034 1.895 0.355) 1.928 13.830 ( -1.867 1.708 -0.058) 2.531 14.002 ( 1.250 -6.535 -0.066) 6.654 14.025 ( -0.845 -6.966 -0.304) 7.023 ======================= Grid point 239 (54/84) ======================= q-point: ( 0.38 0.38 0.25) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.46e-03 1.46e-03 1.46e-03 1.46e-03 1.46e-03 1.46e-03 2.11e-04 2.11e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 Number of triplets: 182 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.632 ( 3.399 3.399 0.273) 4.814 2.637 ( 3.229 3.229 0.112) 4.569 3.419 ( 4.543 4.543 0.666) 6.459 3.446 ( 4.437 4.437 -0.245) 6.280 3.615 ( 0.604 0.604 1.958) 2.136 3.701 ( -0.433 -0.433 -1.274) 1.413 4.078 ( -2.402 -2.402 3.914) 5.183 4.411 ( -6.279 -6.279 -11.094) 14.210 4.912 ( -8.926 -8.926 9.476) 15.784 5.087 ( -10.842 -10.842 0.064) 15.333 5.643 ( 3.547 3.547 -2.892) 5.790 5.660 ( 4.062 4.062 -2.762) 6.374 6.190 ( 0.200 0.200 4.298) 4.307 6.309 ( -4.139 -4.139 4.041) 7.112 6.339 ( 2.646 2.646 0.698) 3.806 6.549 ( 0.550 0.550 -6.278) 6.326 6.932 ( -3.261 -3.261 1.726) 4.924 7.024 ( -1.431 -1.431 -1.793) 2.704 7.112 ( -1.330 -1.330 1.312) 2.293 7.304 ( -6.776 -6.776 -7.174) 11.971 7.362 ( 3.542 3.542 0.492) 5.033 7.398 ( 4.486 4.486 -1.036) 6.428 7.845 ( 4.098 4.098 2.683) 6.386 7.885 ( 3.294 3.294 0.587) 4.695 8.312 ( 7.504 7.504 0.488) 10.623 8.326 ( 6.723 6.723 0.148) 9.509 10.608 ( -1.724 -1.724 8.913) 9.240 10.698 ( -4.116 -4.116 4.961) 7.648 10.946 ( -0.331 -0.331 -4.761) 4.784 11.047 ( -4.273 -4.273 -7.329) 9.499 12.838 ( -5.235 -5.235 0.058) 7.403 12.840 ( -5.160 -5.160 -0.023) 7.297 13.858 ( 0.096 0.096 0.861) 0.871 13.890 ( -1.899 -1.899 -0.242) 2.696 13.911 ( -1.724 -1.724 -0.160) 2.443 13.917 ( -2.521 -2.521 -0.481) 3.597 ======================= Grid point 240 (55/84) ======================= q-point: ( 0.46 0.38 0.25) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.46e-03 1.46e-03 1.46e-03 1.46e-03 1.46e-03 1.46e-03 2.11e-04 2.11e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 Number of triplets: 338 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.682 ( 1.321 2.849 0.248) 3.150 2.684 ( 1.140 2.712 0.240) 2.952 3.515 ( 4.656 4.304 0.246) 6.346 3.532 ( 3.813 3.118 0.338) 4.937 3.597 ( -2.126 1.596 0.827) 2.784 3.632 ( -4.913 3.038 -0.233) 5.781 4.135 ( 6.512 -10.323 1.000) 12.246 4.285 ( -6.776 -11.852 -5.267) 14.633 4.784 ( -1.501 -11.211 4.720) 12.256 4.870 ( -8.733 -13.565 0.692) 16.148 5.694 ( 2.105 4.065 -2.889) 5.413 5.716 ( 0.558 2.727 -2.381) 3.663 6.197 ( 0.747 0.116 4.325) 4.390 6.229 ( -2.587 -0.127 4.383) 5.091 6.403 ( 3.253 1.958 -0.192) 3.802 6.486 ( -4.660 4.208 -3.395) 7.138 6.945 ( 3.689 -9.311 -0.957) 10.061 7.009 ( -0.905 -4.896 -2.693) 5.661 7.066 ( -1.400 1.754 0.600) 2.323 7.126 ( -7.261 -6.216 -2.637) 9.916 7.467 ( 3.916 2.507 0.158) 4.653 7.489 ( 2.088 1.185 -0.225) 2.411 7.894 ( 1.476 8.187 0.658) 8.345 7.911 ( -0.031 7.369 0.092) 7.369 8.445 ( 3.905 4.857 0.368) 6.243 8.449 ( 3.534 4.649 0.336) 5.849 10.593 ( 0.428 -2.764 7.806) 8.292 10.626 ( -2.647 -3.618 6.527) 7.918 10.951 ( 0.824 -2.231 -5.886) 6.348 10.981 ( -2.208 -3.458 -6.663) 7.825 12.765 ( -1.679 -5.455 0.008) 5.708 12.767 ( -1.821 -5.528 -0.000) 5.821 13.836 ( -0.612 0.564 0.159) 0.848 13.849 ( -1.837 0.167 -0.133) 1.849 13.894 ( 0.735 -3.816 0.166) 3.889 13.908 ( -0.576 -4.195 -0.165) 4.238 ======================= Grid point 253 (56/84) ======================= q-point: ( 0.46 0.46 0.25) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.46e-03 1.46e-03 1.46e-03 1.46e-03 1.46e-03 1.46e-03 2.11e-04 2.11e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 Number of triplets: 182 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.723 ( 1.045 1.045 0.330) 1.515 2.724 ( 0.997 0.997 0.315) 1.444 3.585 ( 2.082 2.082 0.693) 3.024 3.607 ( 4.371 4.371 -0.266) 6.188 3.612 ( -0.308 -0.308 1.297) 1.368 3.671 ( -0.570 -0.570 -0.964) 1.256 3.995 ( -1.622 -1.622 -0.624) 2.378 4.073 ( -7.918 -7.918 -3.877) 11.850 4.614 ( -4.033 -4.033 3.814) 6.862 4.645 ( -6.968 -6.968 2.133) 10.082 5.748 ( 1.339 1.339 -2.371) 3.034 5.754 ( 0.828 0.828 -2.461) 2.725 6.195 ( 0.115 0.115 5.508) 5.510 6.208 ( -1.125 -1.125 5.844) 6.057 6.471 ( 4.292 4.292 -3.462) 6.988 6.541 ( -0.387 -0.387 -7.014) 7.035 6.782 ( -2.690 -2.690 1.118) 3.965 6.858 ( -7.680 -7.680 -3.265) 11.341 7.074 ( -0.333 -0.333 1.693) 1.757 7.074 ( -0.581 -0.581 2.132) 2.285 7.533 ( 2.520 2.520 -1.484) 3.861 7.539 ( 1.934 1.934 -1.703) 3.222 7.995 ( 2.167 2.167 0.381) 3.089 8.000 ( 1.669 1.669 0.180) 2.368 8.540 ( 3.008 3.008 0.106) 4.255 8.541 ( 2.908 2.908 0.097) 4.114 10.557 ( -0.653 -0.653 7.581) 7.637 10.569 ( -1.760 -1.760 7.173) 7.592 10.923 ( -0.470 -0.470 -6.289) 6.323 10.932 ( -1.372 -1.372 -6.514) 6.797 12.689 ( -1.818 -1.818 0.014) 2.571 12.690 ( -1.881 -1.881 -0.013) 2.660 13.830 ( -0.807 -0.807 0.564) 1.272 13.834 ( -1.174 -1.174 0.461) 1.723 13.855 ( -0.113 -0.113 -0.387) 0.419 13.860 ( -0.644 -0.644 -0.520) 1.049 ======================= Grid point 338 (57/84) ======================= q-point: ( 0.00 0.00 -0.50) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.46e-03 1.46e-03 1.46e-03 1.46e-03 1.46e-03 1.46e-03 2.11e-04 2.11e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 Number of triplets: 56 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.199 ( 0.000 0.000 -0.000) 0.000 1.199 ( -0.000 -0.000 -0.000) 0.000 1.275 ( 0.000 0.000 0.000) 0.000 1.275 ( 0.000 0.000 0.000) 0.000 2.277 ( 0.000 0.000 -42.369) 42.369 2.277 ( 0.000 0.000 42.369) 42.369 4.140 ( 0.000 0.000 0.000) 0.000 4.140 ( 0.000 0.000 0.000) 0.000 4.504 ( 0.000 0.000 0.000) 0.000 4.504 ( 0.000 0.000 0.000) 0.000 5.029 ( -0.000 -0.000 0.000) 0.000 5.029 ( 0.000 0.000 0.000) 0.000 5.235 ( 0.000 0.000 0.000) 0.000 5.235 ( -0.000 0.000 0.000) 0.000 5.491 ( 0.000 0.000 -19.014) 19.014 5.491 ( 0.000 -0.000 19.014) 19.014 5.915 ( 0.000 0.000 0.000) 0.000 5.915 ( 0.000 0.000 0.000) 0.000 5.953 ( 0.000 0.000 0.000) 0.000 5.953 ( 0.000 0.000 0.000) 0.000 6.440 ( 0.000 0.000 -0.000) 0.000 6.440 ( 0.000 -0.000 -0.000) 0.000 6.690 ( 0.000 -0.000 0.000) 0.000 6.690 ( 0.000 -0.000 0.000) 0.000 8.212 ( -0.000 -0.000 -22.800) 22.800 8.212 ( 0.000 0.000 22.800) 22.800 10.877 ( 0.000 -0.000 -6.111) 6.111 10.877 ( 0.000 0.000 6.111) 6.111 13.494 ( 0.000 -0.000 0.000) 0.000 13.494 ( -0.000 -0.000 0.000) 0.000 13.505 ( -0.000 -0.000 0.000) 0.000 13.505 ( 0.000 0.000 0.000) 0.000 13.579 ( -0.000 -0.000 -1.036) 1.036 13.579 ( 0.000 0.000 1.036) 1.036 13.938 ( 0.000 -0.000 -5.756) 5.756 13.938 ( 0.000 0.000 5.756) 5.756 ======================= Grid point 340 (58/84) ======================= q-point: ( 0.08 0.00 -0.50) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.46e-03 1.46e-03 1.46e-03 1.46e-03 1.46e-03 1.46e-03 2.11e-04 2.11e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 Number of triplets: 140 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.294 ( 8.811 0.000 -0.000) 8.811 1.360 ( 7.842 0.000 0.000) 7.842 1.394 ( 14.082 0.000 -0.000) 14.082 1.544 ( 21.652 0.000 0.000) 21.652 2.308 ( 4.362 0.000 -0.000) 4.362 2.439 ( 16.145 0.000 0.000) 16.145 4.165 ( 2.348 0.000 0.000) 2.348 4.386 ( 17.475 0.000 0.000) 17.475 4.522 ( 1.575 0.000 0.000) 1.575 4.632 ( 10.929 0.000 0.000) 10.929 5.027 ( -5.006 0.000 0.000) 5.006 5.033 ( 0.367 0.000 0.000) 0.367 5.170 ( 12.215 0.000 -0.000) 12.215 5.239 ( 0.502 0.000 0.000) 0.502 5.394 ( -7.402 0.000 0.000) 7.402 5.901 ( -1.322 0.000 0.000) 1.322 5.952 ( -0.051 0.000 0.000) 0.051 6.010 ( 11.541 0.000 0.000) 11.541 6.244 ( 44.874 0.000 0.000) 44.874 6.351 ( 31.898 0.000 -0.000) 31.898 6.430 ( -0.981 0.000 -0.000) 0.981 6.543 ( 10.007 0.000 0.000) 10.007 6.668 ( -2.096 0.000 0.000) 2.096 6.866 ( 14.968 0.000 0.000) 14.968 8.181 ( -2.767 0.000 -0.000) 2.767 8.226 ( 1.214 0.000 0.000) 1.214 10.874 ( -0.262 0.000 0.000) 0.262 10.903 ( 2.214 0.000 -0.000) 2.214 12.656 ( -40.724 0.000 0.000) 40.724 12.968 ( -29.900 0.000 0.000) 29.900 13.496 ( 0.144 0.000 0.000) 0.144 13.506 ( 0.118 0.000 0.000) 0.118 13.856 ( 8.237 0.000 0.000) 8.237 13.901 ( -1.815 0.000 -0.000) 1.815 13.916 ( -0.833 0.000 0.000) 0.833 14.158 ( 19.122 0.000 0.000) 19.122 ======================= Grid point 342 (59/84) ======================= q-point: ( 0.15 0.00 -0.50) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.46e-03 1.46e-03 1.46e-03 1.46e-03 1.46e-03 1.46e-03 2.11e-04 2.11e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 Number of triplets: 140 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.540 ( 14.231 0.000 -0.000) 14.231 1.582 ( 13.028 0.000 0.000) 13.028 1.672 ( 13.146 0.000 -0.000) 13.146 1.997 ( 19.630 0.000 0.000) 19.630 2.513 ( 15.423 0.000 -0.000) 15.423 2.877 ( 22.560 0.000 0.000) 22.560 4.226 ( 3.049 0.000 0.000) 3.049 4.550 ( 0.465 0.000 0.000) 0.465 4.782 ( 21.342 0.000 0.000) 21.342 4.865 ( 8.705 0.000 -0.000) 8.705 5.046 ( 1.043 0.000 0.000) 1.043 5.068 ( 10.300 0.000 0.000) 10.300 5.258 ( -3.959 0.000 0.000) 3.959 5.268 ( 2.677 0.000 0.000) 2.677 5.481 ( 16.650 0.000 -0.000) 16.650 5.860 ( -2.608 0.000 0.000) 2.608 5.951 ( -0.029 0.000 0.000) 0.029 6.285 ( 14.647 0.000 0.000) 14.647 6.402 ( -1.678 0.000 -0.000) 1.678 6.607 ( -3.681 0.000 0.000) 3.681 6.779 ( 14.432 0.000 0.000) 14.432 6.986 ( 25.972 0.000 0.000) 25.972 7.145 ( 36.027 0.000 0.000) 36.027 7.217 ( 16.926 0.000 -0.000) 16.926 8.117 ( -2.856 0.000 -0.000) 2.856 8.260 ( 2.020 0.000 0.000) 2.020 10.873 ( 0.416 0.000 0.000) 0.416 10.954 ( 2.427 0.000 0.000) 2.427 11.974 ( -24.468 0.000 0.000) 24.468 12.416 ( -21.969 0.000 0.000) 21.969 13.500 ( 0.274 0.000 0.000) 0.274 13.509 ( 0.219 0.000 0.000) 0.219 13.825 ( -4.641 0.000 -0.000) 4.641 13.837 ( -3.959 0.000 0.000) 3.959 14.036 ( 6.945 0.000 0.000) 6.945 14.433 ( 8.927 0.000 0.000) 8.927 ======================= Grid point 344 (60/84) ======================= q-point: ( 0.23 0.00 -0.50) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.46e-03 1.46e-03 1.46e-03 1.46e-03 1.46e-03 1.46e-03 2.11e-04 2.11e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 Number of triplets: 140 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.861 ( 16.316 0.000 -0.000) 16.316 1.880 ( 15.334 0.000 0.000) 15.334 1.965 ( 15.011 0.000 -0.000) 15.011 2.347 ( 14.472 0.000 0.000) 14.472 2.881 ( 18.282 0.000 0.000) 18.282 3.271 ( 14.760 0.000 0.000) 14.760 4.272 ( 0.944 0.000 0.000) 0.944 4.521 ( -3.520 0.000 0.000) 3.520 5.010 ( 7.235 0.000 -0.000) 7.235 5.083 ( 2.639 0.000 0.000) 2.639 5.129 ( 5.717 0.000 0.000) 5.717 5.361 ( 6.333 0.000 0.000) 6.333 5.400 ( 19.011 0.000 0.000) 19.011 5.404 ( 23.585 0.000 0.000) 23.585 5.795 ( -3.629 0.000 0.000) 3.629 5.833 ( 16.662 0.000 -0.000) 16.662 5.952 ( 0.175 0.000 0.000) 0.175 6.362 ( -2.134 0.000 -0.000) 2.134 6.520 ( -4.574 0.000 0.000) 4.574 6.564 ( 10.775 0.000 -0.000) 10.775 7.086 ( 15.129 0.000 0.000) 15.129 7.403 ( 14.409 0.000 0.000) 14.409 7.530 ( 13.360 0.000 0.000) 13.360 7.749 ( 22.483 0.000 0.000) 22.483 8.088 ( 0.664 0.000 -0.000) 0.664 8.310 ( 2.941 0.000 0.000) 2.941 10.900 ( 2.338 0.000 0.000) 2.338 10.995 ( 1.436 0.000 0.000) 1.436 11.610 ( -11.859 0.000 0.000) 11.859 12.062 ( -12.778 0.000 0.000) 12.778 13.507 ( 0.363 0.000 0.000) 0.363 13.515 ( 0.280 0.000 0.000) 0.280 13.718 ( -5.338 0.000 -0.000) 5.338 13.745 ( -4.714 0.000 0.000) 4.714 14.176 ( 6.629 0.000 0.000) 6.629 14.570 ( 4.753 0.000 0.000) 4.753 ======================= Grid point 346 (61/84) ======================= q-point: ( 0.31 0.00 -0.50) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.46e-03 1.46e-03 1.46e-03 1.46e-03 1.46e-03 1.46e-03 2.11e-04 2.11e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 Number of triplets: 140 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.199 ( 15.834 0.000 -0.000) 15.834 2.201 ( 15.227 0.000 0.000) 15.227 2.272 ( 13.866 0.000 0.000) 13.866 2.591 ( 8.881 0.000 0.000) 8.881 3.231 ( 14.987 0.000 0.000) 14.987 3.502 ( 8.080 0.000 0.000) 8.080 4.252 ( -2.901 0.000 0.000) 2.901 4.407 ( -7.094 0.000 0.000) 7.094 5.160 ( 4.815 0.000 0.000) 4.815 5.191 ( 10.216 0.000 -0.000) 10.216 5.241 ( 7.127 0.000 0.000) 7.127 5.521 ( 8.706 0.000 0.000) 8.706 5.712 ( -4.252 0.000 0.000) 4.252 5.799 ( 18.530 0.000 0.000) 18.530 5.939 ( 23.387 0.000 0.000) 23.387 5.959 ( 0.554 0.000 0.000) 0.554 6.154 ( 14.187 0.000 0.000) 14.187 6.314 ( -2.484 0.000 -0.000) 2.484 6.420 ( -4.983 0.000 0.000) 4.983 6.697 ( 2.306 0.000 0.000) 2.306 7.408 ( 15.611 0.000 0.000) 15.611 7.623 ( 8.375 0.000 0.000) 8.375 7.767 ( 9.138 0.000 0.000) 9.138 8.028 ( 3.889 0.000 0.000) 3.889 8.210 ( 11.531 0.000 0.000) 11.531 8.381 ( 3.730 0.000 -0.000) 3.730 10.967 ( 3.791 0.000 0.000) 3.791 11.015 ( 0.578 0.000 0.000) 0.578 11.441 ( -5.088 0.000 0.000) 5.088 11.854 ( -7.971 0.000 0.000) 7.971 13.515 ( 0.379 0.000 0.000) 0.379 13.521 ( 0.274 0.000 0.000) 0.274 13.615 ( -4.382 0.000 0.000) 4.382 13.649 ( -4.400 0.000 0.000) 4.400 14.311 ( 6.283 0.000 0.000) 6.283 14.640 ( 2.072 0.000 0.000) 2.072 ======================= Grid point 348 (62/84) ======================= q-point: ( 0.38 0.00 -0.50) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.46e-03 1.46e-03 1.46e-03 1.46e-03 1.46e-03 1.46e-03 2.11e-04 2.11e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 Number of triplets: 140 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.493 ( 12.353 0.000 -0.000) 12.353 2.499 ( 12.510 0.000 0.000) 12.510 2.520 ( 9.765 0.000 0.000) 9.765 2.716 ( 3.351 0.000 0.000) 3.351 3.488 ( 9.585 0.000 0.000) 9.585 3.624 ( 3.895 0.000 0.000) 3.895 4.165 ( -4.878 0.000 -0.000) 4.878 4.246 ( -7.890 0.000 0.000) 7.890 5.275 ( 5.988 0.000 0.000) 5.988 5.420 ( 11.094 0.000 -0.000) 11.094 5.423 ( 9.695 0.000 0.000) 9.695 5.619 ( -4.665 0.000 0.000) 4.665 5.707 ( 8.765 0.000 0.000) 8.765 5.973 ( 0.527 0.000 0.000) 0.527 6.125 ( 11.830 0.000 0.000) 11.830 6.261 ( 0.768 0.000 -0.000) 0.768 6.261 ( 4.001 0.000 0.000) 4.001 6.316 ( -4.894 0.000 0.000) 4.894 6.444 ( 13.291 0.000 0.000) 13.291 6.701 ( -0.697 0.000 0.000) 0.697 7.700 ( 11.490 0.000 -0.000) 11.490 7.782 ( 6.492 0.000 0.000) 6.492 7.917 ( 6.271 0.000 0.000) 6.271 8.060 ( 0.792 0.000 0.000) 0.792 8.414 ( 6.917 0.000 0.000) 6.917 8.453 ( 2.903 0.000 -0.000) 2.903 11.024 ( 0.481 0.000 0.000) 0.481 11.038 ( 2.483 0.000 0.000) 2.483 11.388 ( 0.078 0.000 0.000) 0.078 11.706 ( -6.776 0.000 0.000) 6.776 13.522 ( 0.303 0.000 0.000) 0.303 13.526 ( 0.188 0.000 0.000) 0.188 13.543 ( -2.491 0.000 0.000) 2.491 13.569 ( -3.165 0.000 0.000) 3.165 14.435 ( 5.625 0.000 0.000) 5.625 14.656 ( -0.515 0.000 0.000) 0.515 ======================= Grid point 350 (63/84) ======================= q-point: ( 0.46 0.00 -0.50) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.46e-03 1.46e-03 1.46e-03 1.46e-03 1.46e-03 1.46e-03 2.11e-04 2.11e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 Number of triplets: 140 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.674 ( 5.203 0.000 0.000) 5.203 2.684 ( 5.297 0.000 -0.000) 5.297 2.689 ( 4.972 0.000 0.000) 4.972 2.739 ( -1.045 0.000 0.000) 1.045 3.628 ( 4.110 0.000 0.000) 4.110 3.667 ( 0.221 0.000 0.000) 0.221 4.084 ( -1.949 0.000 -0.000) 1.949 4.110 ( -4.426 0.000 0.000) 4.426 5.400 ( 5.884 0.000 0.000) 5.884 5.516 ( -5.269 0.000 0.000) 5.269 5.596 ( 5.576 0.000 0.000) 5.576 5.603 ( 5.165 0.000 0.000) 5.165 5.872 ( 6.675 0.000 0.000) 6.675 5.964 ( -2.010 0.000 0.000) 2.010 6.219 ( -1.187 0.000 -0.000) 1.187 6.232 ( -2.681 0.000 0.000) 2.681 6.272 ( 3.190 0.000 -0.000) 3.190 6.311 ( -0.796 0.000 0.000) 0.796 6.647 ( 5.840 0.000 -0.000) 5.840 6.698 ( -0.065 0.000 0.000) 0.065 7.848 ( 2.843 0.000 -0.000) 2.843 7.859 ( 1.239 0.000 0.000) 1.239 8.047 ( 5.040 0.000 0.000) 5.040 8.085 ( 0.963 0.000 0.000) 0.963 8.494 ( 1.025 0.000 0.000) 1.025 8.495 ( 1.318 0.000 -0.000) 1.318 11.039 ( 0.954 0.000 0.000) 0.954 11.057 ( -0.404 0.000 0.000) 0.404 11.443 ( 4.844 0.000 0.000) 4.844 11.566 ( -6.594 0.000 0.000) 6.594 13.512 ( -0.506 0.000 0.000) 0.506 13.521 ( -1.392 0.000 0.000) 1.392 13.527 ( 0.149 0.000 0.000) 0.149 13.528 ( 0.033 0.000 0.000) 0.033 14.542 ( 4.573 0.000 0.000) 4.573 14.620 ( -2.869 0.000 0.000) 2.869 ======================= Grid point 366 (64/84) ======================= q-point: ( 0.08 0.08 -0.50) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.46e-03 1.46e-03 1.46e-03 1.46e-03 1.46e-03 1.46e-03 2.11e-04 2.11e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 Number of triplets: 140 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.449 ( 8.806 8.806 -14.145) 18.846 1.449 ( 8.806 8.806 14.145) 18.846 1.632 ( 14.732 14.732 -8.455) 22.484 1.632 ( 14.732 14.732 8.455) 22.484 2.458 ( 9.056 9.056 -24.324) 27.489 2.458 ( 9.056 9.056 24.324) 27.489 4.322 ( 4.471 4.471 -0.855) 6.380 4.322 ( 4.471 4.471 0.855) 6.380 4.639 ( 4.562 4.562 -0.212) 6.456 4.639 ( 4.562 4.562 0.212) 6.456 4.914 ( -4.030 -4.030 -7.137) 9.133 4.914 ( -4.030 -4.030 7.137) 9.133 5.203 ( 4.639 4.639 -4.577) 7.999 5.203 ( 4.639 4.639 4.577) 7.999 5.949 ( 8.277 8.277 -2.959) 12.073 5.949 ( 8.277 8.277 2.959) 12.073 6.022 ( 5.752 5.752 -0.029) 8.135 6.022 ( 5.752 5.752 0.029) 8.135 6.457 ( 14.295 14.295 -11.205) 23.114 6.457 ( 14.295 14.295 11.205) 23.114 6.555 ( 9.994 9.994 -6.953) 15.752 6.555 ( 9.994 9.994 6.953) 15.752 6.869 ( 8.808 8.808 -2.583) 12.722 6.869 ( 8.808 8.808 2.583) 12.722 8.195 ( -0.714 -0.714 -20.662) 20.687 8.195 ( -0.714 -0.714 20.662) 20.687 10.897 ( 0.791 0.791 -6.711) 6.803 10.897 ( 0.791 0.791 6.711) 6.803 12.479 ( -23.309 -23.309 -22.865) 40.118 12.479 ( -23.309 -23.309 22.865) 40.118 13.558 ( 2.466 2.466 -0.912) 3.605 13.558 ( 2.466 2.466 0.912) 3.605 13.872 ( -2.399 -2.399 -5.345) 6.331 13.872 ( -2.399 -2.399 5.345) 6.331 14.104 ( 5.502 5.502 -3.265) 8.438 14.104 ( 5.502 5.502 3.265) 8.438 ======================= Grid point 368 (65/84) ======================= q-point: ( 0.15 0.08 -0.50) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.46e-03 1.46e-03 1.46e-03 1.46e-03 1.46e-03 1.46e-03 2.11e-04 2.11e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 Number of triplets: 254 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.652 ( 12.707 7.895 -0.000) 14.960 1.691 ( 12.688 3.509 0.000) 13.164 1.829 ( 10.563 19.983 0.000) 22.603 2.093 ( 20.085 8.862 0.000) 21.953 2.606 ( 11.992 10.155 -0.000) 15.714 2.878 ( 21.803 0.622 0.000) 21.812 4.287 ( 0.726 5.062 0.000) 5.114 4.612 ( -1.187 -2.391 0.000) 2.669 4.644 ( 15.861 -7.162 0.000) 17.403 4.765 ( 2.868 -5.775 -0.000) 6.448 4.976 ( 8.529 2.328 -0.000) 8.842 5.004 ( 11.406 2.561 0.000) 11.690 5.243 ( 4.757 8.688 0.000) 9.905 5.386 ( 8.070 -1.382 -0.000) 8.187 5.862 ( -3.277 19.951 0.000) 20.219 6.048 ( 2.810 17.827 0.000) 18.047 6.143 ( 1.475 13.613 0.000) 13.693 6.274 ( 14.963 -1.212 0.000) 15.012 6.499 ( -1.056 8.831 0.000) 8.894 6.650 ( 2.576 4.629 0.000) 5.297 6.808 ( 9.568 3.584 0.000) 10.217 7.011 ( 22.750 2.066 0.000) 22.844 7.210 ( 27.902 5.720 0.000) 28.482 7.214 ( 15.863 0.869 -0.000) 15.886 8.130 ( -2.988 1.246 -0.000) 3.237 8.231 ( 2.096 -2.613 0.000) 3.350 10.890 ( -0.031 1.507 0.000) 1.508 10.946 ( 2.369 -0.742 0.000) 2.483 11.901 ( -22.136 -6.412 0.000) 23.046 12.160 ( -14.558 -20.013 0.000) 24.748 13.568 ( -0.021 4.909 0.000) 4.909 13.596 ( -0.259 5.476 0.000) 5.482 13.804 ( -4.111 -3.018 -0.000) 5.100 13.805 ( -3.693 -1.875 0.000) 4.142 14.074 ( 1.354 3.897 0.000) 4.126 14.349 ( 8.929 -7.187 0.000) 11.462 ======================= Grid point 370 (66/84) ======================= q-point: ( 0.23 0.08 -0.50) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.46e-03 1.46e-03 1.46e-03 1.46e-03 1.46e-03 1.46e-03 2.11e-04 2.11e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 Number of triplets: 254 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.949 ( 15.205 5.826 -0.000) 16.283 1.962 ( 12.626 1.211 0.000) 12.684 2.090 ( 14.848 17.233 0.000) 22.747 2.429 ( 12.932 8.722 0.000) 15.598 2.924 ( 16.826 4.604 0.000) 17.445 3.261 ( 14.394 -0.563 0.000) 14.405 4.328 ( 2.378 4.079 0.000) 4.722 4.554 ( -3.255 0.986 0.000) 3.401 4.826 ( 3.547 -7.668 -0.000) 8.449 4.962 ( 12.882 -13.169 0.000) 18.422 5.203 ( 7.333 4.997 -0.000) 8.874 5.250 ( 14.892 7.315 0.000) 16.592 5.469 ( 16.287 5.879 0.000) 17.316 5.555 ( 9.454 -4.599 -0.000) 10.513 5.817 ( -0.136 12.885 0.000) 12.886 6.148 ( -0.289 15.935 0.000) 15.938 6.153 ( 6.741 19.961 0.000) 21.068 6.482 ( -0.208 10.521 -0.000) 10.523 6.525 ( 3.982 0.593 0.000) 4.026 6.634 ( 2.126 6.460 0.000) 6.801 7.069 ( 14.001 -1.434 0.000) 14.074 7.397 ( 13.924 -0.859 0.000) 13.951 7.501 ( 12.194 -2.319 0.000) 12.412 7.731 ( 21.134 -1.653 0.000) 21.199 8.093 ( -0.220 0.353 -0.000) 0.415 8.283 ( 2.987 -2.615 0.000) 3.970 10.905 ( 1.652 0.455 0.000) 1.713 10.987 ( 1.499 -0.755 0.000) 1.678 11.559 ( -11.515 -4.528 0.000) 12.373 11.906 ( -9.868 -13.322 0.000) 16.578 13.559 ( -2.776 2.382 0.000) 3.658 13.563 ( -0.396 4.013 0.000) 4.032 13.710 ( -4.671 -3.004 -0.000) 5.554 13.724 ( -3.790 1.870 0.000) 4.227 14.150 ( 5.215 -2.277 0.000) 5.691 14.490 ( 5.029 -7.141 0.000) 8.734 ======================= Grid point 372 (67/84) ======================= q-point: ( 0.31 0.08 -0.50) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.46e-03 1.46e-03 1.46e-03 1.46e-03 1.46e-03 1.46e-03 2.11e-04 2.11e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 Number of triplets: 254 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.207 ( 11.078 0.056 0.000) 11.078 2.255 ( 13.710 3.302 0.000) 14.102 2.416 ( 15.603 13.543 0.000) 20.661 2.652 ( 8.795 7.014 0.000) 11.249 3.250 ( 13.954 2.040 0.000) 14.102 3.485 ( 7.722 -1.218 0.000) 7.817 4.351 ( -0.639 8.315 0.000) 8.340 4.477 ( -4.306 5.457 0.000) 6.952 4.924 ( 5.978 -11.070 0.000) 12.581 5.198 ( 10.176 -6.679 0.000) 12.172 5.365 ( 8.872 7.205 -0.000) 11.429 5.477 ( 8.323 2.521 0.000) 8.696 5.652 ( -1.206 -4.859 0.000) 5.006 5.827 ( 16.698 2.449 0.000) 16.877 6.001 ( 15.022 4.674 0.000) 15.732 6.143 ( -0.179 15.601 0.000) 15.602 6.286 ( 5.755 13.842 0.000) 14.991 6.451 ( -6.002 3.002 0.000) 6.711 6.510 ( 3.224 13.946 -0.000) 14.313 6.724 ( 2.084 2.505 0.000) 3.259 7.376 ( 15.255 -3.033 0.000) 15.554 7.605 ( 7.673 -1.724 0.000) 7.864 7.729 ( 9.286 -3.595 0.000) 9.958 8.022 ( 4.378 -0.597 0.000) 4.419 8.176 ( 10.429 -3.224 0.000) 10.916 8.356 ( 3.944 -2.450 -0.000) 4.643 10.957 ( 3.177 -0.857 0.000) 3.290 11.008 ( 0.615 -0.661 0.000) 0.902 11.392 ( -5.190 -4.428 0.000) 6.822 11.738 ( -6.784 -10.418 0.000) 12.432 13.497 ( -2.992 -2.746 0.000) 4.061 13.546 ( -1.662 0.516 0.000) 1.740 13.625 ( -3.021 -0.646 -0.000) 3.089 13.658 ( -2.460 4.598 0.000) 5.215 14.268 ( 5.803 -3.965 0.000) 7.028 14.565 ( 2.247 -6.838 0.000) 7.198 ======================= Grid point 374 (68/84) ======================= q-point: ( 0.38 0.08 -0.50) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.46e-03 1.46e-03 1.46e-03 1.46e-03 1.46e-03 1.46e-03 2.11e-04 2.11e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 Number of triplets: 254 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.414 ( 8.620 -2.420 0.000) 8.953 2.492 ( 8.487 -0.978 0.000) 8.543 2.705 ( 11.718 12.118 0.000) 16.858 2.804 ( 6.168 8.269 0.000) 10.316 3.485 ( 8.500 -0.029 0.000) 8.500 3.597 ( 3.360 -2.007 0.000) 3.914 4.308 ( -2.929 12.780 -0.000) 13.111 4.377 ( -5.066 11.421 0.000) 12.494 5.066 ( 7.378 -12.978 0.000) 14.928 5.359 ( 3.709 -6.806 0.000) 7.751 5.563 ( 9.541 8.005 0.000) 12.455 5.638 ( 2.089 1.437 -0.000) 2.536 5.650 ( 8.569 -3.822 0.000) 9.383 6.099 ( 5.015 0.607 0.000) 5.052 6.146 ( 3.553 11.634 0.000) 12.164 6.187 ( 2.844 1.474 -0.000) 3.203 6.331 ( -4.798 2.028 -0.000) 5.209 6.411 ( 4.496 8.942 0.000) 10.008 6.605 ( 5.626 11.780 0.000) 13.055 6.729 ( -0.331 2.508 0.000) 2.529 7.665 ( 11.446 -3.480 -0.000) 11.963 7.748 ( 5.697 -3.358 0.000) 6.613 7.890 ( 6.952 -2.657 0.000) 7.442 8.047 ( 0.215 -1.400 0.000) 1.417 8.383 ( 7.530 -2.850 0.000) 8.051 8.434 ( 3.239 -1.858 -0.000) 3.734 11.017 ( 0.393 -0.708 0.000) 0.810 11.020 ( 2.371 -1.640 0.000) 2.883 11.333 ( -0.409 -4.958 0.000) 4.975 11.608 ( -6.036 -8.905 0.000) 10.758 13.445 ( -1.772 -5.042 0.000) 5.344 13.492 ( -2.903 -4.110 0.000) 5.032 13.594 ( -0.429 3.095 0.000) 3.125 13.620 ( -1.275 4.850 0.000) 5.014 14.383 ( 5.248 -4.767 0.000) 7.090 14.585 ( -0.328 -6.554 0.000) 6.562 ======================= Grid point 376 (69/84) ======================= q-point: ( 0.46 0.08 -0.50) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.46e-03 1.46e-03 1.46e-03 1.46e-03 1.46e-03 1.46e-03 2.11e-04 2.11e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 Number of triplets: 254 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.553 ( 4.514 -4.004 0.000) 6.034 2.591 ( 1.156 -3.991 0.000) 4.155 2.883 ( 4.929 11.016 0.000) 12.069 2.903 ( 2.655 10.064 0.000) 10.408 3.604 ( 3.189 -1.764 0.000) 3.645 3.632 ( 0.164 -2.504 0.000) 2.510 4.261 ( -0.892 15.717 -0.000) 15.742 4.285 ( -3.197 15.489 0.000) 15.816 5.216 ( 6.750 -12.925 0.000) 14.581 5.336 ( -4.446 -11.531 0.000) 12.358 5.720 ( 4.519 7.418 0.000) 8.686 5.726 ( 3.648 6.878 0.000) 7.786 5.837 ( 9.445 -4.498 0.000) 10.461 6.021 ( -7.534 0.638 -0.000) 7.561 6.214 ( 1.182 2.687 0.000) 2.935 6.253 ( -1.587 4.990 0.000) 5.236 6.293 ( 5.261 3.131 0.000) 6.122 6.406 ( -4.078 7.535 0.000) 8.568 6.712 ( 3.492 5.528 0.000) 6.538 6.736 ( 0.548 3.311 0.000) 3.356 7.813 ( 2.813 -3.539 -0.000) 4.521 7.820 ( 1.473 -3.807 0.000) 4.082 8.022 ( 4.814 -2.391 0.000) 5.375 8.060 ( 0.614 -2.358 0.000) 2.437 8.477 ( 1.854 -1.623 0.000) 2.464 8.480 ( 1.143 -1.270 -0.000) 1.709 11.029 ( 0.737 -1.007 0.000) 1.248 11.042 ( -0.173 -1.460 0.000) 1.471 11.375 ( 4.114 -6.199 0.000) 7.440 11.483 ( -5.875 -7.594 0.000) 9.601 13.426 ( -0.050 -5.524 0.000) 5.524 13.443 ( -1.653 -5.234 0.000) 5.488 13.593 ( 0.218 3.789 0.000) 3.795 13.601 ( -0.626 4.276 0.000) 4.322 14.482 ( 4.211 -5.492 0.000) 6.920 14.554 ( -2.583 -6.122 0.000) 6.645 ======================= Grid point 394 (70/84) ======================= q-point: ( 0.15 0.15 -0.50) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.46e-03 1.46e-03 1.46e-03 1.46e-03 1.46e-03 1.46e-03 2.11e-04 2.11e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 Number of triplets: 140 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.819 ( 8.961 8.961 -8.689) 15.366 1.819 ( 8.961 8.961 8.689) 15.366 2.295 ( 15.789 15.789 -3.734) 22.640 2.295 ( 15.789 15.789 3.734) 22.640 2.929 ( 11.711 11.711 -0.972) 16.590 2.929 ( 11.711 11.711 0.972) 16.590 4.388 ( -1.147 -1.147 -2.979) 3.392 4.388 ( -1.147 -1.147 2.979) 3.392 4.747 ( 4.865 4.865 -0.610) 6.908 4.747 ( 4.865 4.865 0.610) 6.908 5.134 ( 9.771 9.771 -6.205) 15.148 5.134 ( 9.771 9.771 6.205) 15.148 5.401 ( 5.429 5.429 -3.335) 8.371 5.401 ( 5.429 5.429 3.335) 8.371 6.216 ( 5.982 5.982 -7.971) 11.623 6.216 ( 5.982 5.982 7.971) 11.623 6.384 ( 10.159 10.159 -1.809) 14.480 6.384 ( 10.159 10.159 1.809) 14.480 6.723 ( 6.119 6.119 -1.985) 8.878 6.723 ( 6.119 6.119 1.985) 8.878 7.013 ( 6.500 6.500 -6.778) 11.420 7.013 ( 6.500 6.500 6.778) 11.420 7.350 ( 10.097 10.097 -19.420) 24.104 7.350 ( 10.097 10.097 19.420) 24.104 8.163 ( -0.907 -0.907 -16.064) 16.115 8.163 ( -0.907 -0.907 16.064) 16.115 10.928 ( 0.570 0.570 -6.857) 6.904 10.928 ( 0.570 0.570 6.857) 6.904 11.744 ( -13.021 -13.021 -27.618) 33.194 11.744 ( -13.021 -13.021 27.618) 33.194 13.639 ( -1.558 -1.558 -1.690) 2.777 13.639 ( -1.558 -1.558 1.690) 2.777 13.758 ( -0.295 -0.295 -5.258) 5.275 13.758 ( -0.295 -0.295 5.258) 5.275 14.188 ( -0.375 -0.375 -0.026) 0.531 14.188 ( -0.375 -0.375 0.026) 0.531 ======================= Grid point 396 (71/84) ======================= q-point: ( 0.23 0.15 -0.50) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.46e-03 1.46e-03 1.46e-03 1.46e-03 1.46e-03 1.46e-03 2.11e-04 2.11e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 Number of triplets: 254 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.022 ( 10.358 5.138 -0.000) 11.562 2.051 ( 12.418 4.778 0.000) 13.305 2.508 ( 11.126 20.428 0.000) 23.261 2.660 ( 12.868 11.096 0.000) 16.991 3.096 ( 10.799 11.813 0.000) 16.006 3.270 ( 13.187 1.886 -0.000) 13.321 4.360 ( 2.632 -1.261 0.000) 2.918 4.462 ( 3.725 -7.721 0.000) 8.572 4.831 ( 2.621 8.080 -0.000) 8.495 4.894 ( 8.143 4.796 0.000) 9.451 5.296 ( 7.277 4.440 0.000) 8.524 5.411 ( 13.517 0.526 -0.000) 13.528 5.519 ( 6.315 8.846 0.000) 10.869 5.606 ( 13.757 7.121 0.000) 15.491 6.116 ( -3.988 15.189 -0.000) 15.704 6.498 ( 5.184 10.555 0.000) 11.759 6.521 ( 7.268 4.034 0.000) 8.312 6.553 ( 6.255 16.635 0.000) 17.772 6.743 ( 1.550 13.403 0.000) 13.492 6.824 ( -2.223 10.392 0.000) 10.627 7.050 ( 8.457 0.825 0.000) 8.497 7.328 ( 13.615 -6.289 0.000) 14.998 7.492 ( 6.568 2.920 0.000) 7.188 7.687 ( 17.619 -2.337 -0.000) 17.773 8.096 ( -2.681 -0.183 -0.000) 2.687 8.205 ( 2.558 -4.724 0.000) 5.372 10.918 ( 0.078 0.793 0.000) 0.797 10.965 ( 1.470 -1.319 0.000) 1.975 11.441 ( -11.036 -6.352 -0.000) 12.733 11.591 ( -6.557 -15.391 0.000) 16.730 13.528 ( -6.631 -4.441 0.000) 7.981 13.565 ( -4.884 -5.759 0.000) 7.551 13.721 ( -1.503 5.602 0.000) 5.801 13.811 ( 0.648 4.341 0.000) 4.389 14.105 ( -0.140 -1.200 0.000) 1.209 14.307 ( 4.811 -9.651 0.000) 10.784 ======================= Grid point 398 (72/84) ======================= q-point: ( 0.31 0.15 -0.50) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.46e-03 1.46e-03 1.46e-03 1.46e-03 1.46e-03 1.46e-03 2.11e-04 2.11e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 Number of triplets: 254 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.229 ( 9.288 2.561 0.000) 9.635 2.299 ( 10.694 1.722 0.000) 10.832 2.751 ( 11.909 16.694 0.000) 20.506 2.863 ( 7.874 11.197 0.000) 13.689 3.329 ( 10.388 5.754 0.000) 11.875 3.472 ( 6.674 0.455 0.000) 6.689 4.460 ( 6.182 -1.820 0.000) 6.444 4.550 ( 4.571 -0.716 0.000) 4.627 4.859 ( 0.418 8.306 -0.000) 8.317 5.063 ( 7.852 -1.968 0.000) 8.095 5.476 ( 10.030 3.159 0.000) 10.516 5.543 ( 1.396 -5.050 -0.000) 5.240 5.665 ( 3.655 13.354 0.000) 13.845 5.893 ( 12.522 4.048 0.000) 13.160 6.142 ( 7.054 8.367 0.000) 10.944 6.511 ( -5.454 9.690 0.000) 11.119 6.545 ( -1.104 13.815 0.000) 13.859 6.633 ( 2.064 17.437 0.000) 17.559 6.802 ( 3.663 13.798 -0.000) 14.276 6.803 ( 0.135 5.376 0.000) 5.377 7.288 ( 13.469 -5.093 0.000) 14.400 7.540 ( 6.607 -5.332 0.000) 8.490 7.638 ( 8.030 -3.784 0.000) 8.877 7.999 ( 5.935 -1.779 0.000) 6.196 8.083 ( 7.120 -5.313 0.000) 8.884 8.278 ( 4.464 -5.060 -0.000) 6.748 10.935 ( 1.523 -1.162 0.000) 1.916 10.987 ( 0.628 -1.440 0.000) 1.571 11.274 ( -5.496 -6.483 -0.000) 8.499 11.471 ( -5.128 -13.999 0.000) 14.909 13.400 ( -5.364 -6.185 0.000) 8.187 13.458 ( -5.096 -7.267 0.000) 8.876 13.695 ( -0.989 5.485 0.000) 5.574 13.780 ( -2.606 6.213 0.000) 6.738 14.162 ( 4.322 -5.761 0.000) 7.202 14.382 ( 2.394 -10.069 0.000) 10.350 ======================= Grid point 400 (73/84) ======================= q-point: ( 0.38 0.15 -0.50) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.46e-03 1.46e-03 1.46e-03 1.46e-03 1.46e-03 1.46e-03 2.11e-04 2.11e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 Number of triplets: 254 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.399 ( 6.960 0.964 0.000) 7.026 2.474 ( 5.961 -0.159 0.000) 5.963 2.977 ( 9.291 13.058 0.000) 16.026 3.010 ( 6.373 10.205 0.000) 12.032 3.499 ( 5.815 1.594 0.000) 6.029 3.562 ( 2.298 -1.096 0.000) 2.546 4.587 ( 5.411 6.621 0.000) 8.551 4.637 ( 3.459 10.435 0.000) 10.993 4.872 ( 1.552 0.871 0.000) 1.780 5.173 ( 0.610 -7.901 0.000) 7.925 5.541 ( 1.940 -5.677 0.000) 5.999 5.688 ( 9.454 2.933 -0.000) 9.898 5.742 ( 4.917 7.913 0.000) 9.316 6.068 ( 2.281 -1.090 0.000) 2.528 6.282 ( 4.369 5.845 0.000) 7.298 6.352 ( -5.688 3.734 0.000) 6.804 6.542 ( -0.433 19.592 0.000) 19.597 6.659 ( 0.279 13.897 0.000) 13.899 6.797 ( 0.163 4.212 0.000) 4.215 6.859 ( 1.204 13.009 -0.000) 13.065 7.555 ( 10.818 -7.017 0.000) 12.894 7.642 ( 3.829 -6.779 0.000) 7.786 7.806 ( 7.809 -5.354 0.000) 9.469 7.991 ( -1.280 -4.389 0.000) 4.572 8.311 ( 9.250 -3.610 0.000) 9.930 8.377 ( 4.482 -3.621 -0.000) 5.762 10.974 ( 1.871 -2.698 0.000) 3.283 10.994 ( 0.159 -1.598 0.000) 1.606 11.202 ( -1.579 -7.222 0.000) 7.393 11.372 ( -4.608 -12.827 0.000) 13.630 13.314 ( -2.795 -7.499 0.000) 8.003 13.363 ( -3.878 -7.968 0.000) 8.862 13.681 ( -0.373 4.765 0.000) 4.780 13.729 ( -2.105 5.230 0.000) 5.638 14.254 ( 4.224 -7.245 0.000) 8.386 14.407 ( 0.031 -9.939 0.000) 9.939 ======================= Grid point 402 (74/84) ======================= q-point: ( 0.46 0.15 -0.50) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.46e-03 1.46e-03 1.46e-03 1.46e-03 1.46e-03 1.46e-03 2.11e-04 2.11e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 Number of triplets: 254 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.511 ( 3.653 -0.150 0.000) 3.656 2.543 ( 0.745 -0.654 0.000) 0.992 3.114 ( 3.432 10.764 -0.000) 11.298 3.114 ( 3.077 9.790 0.000) 10.262 3.573 ( 1.615 -1.050 -0.000) 1.926 3.584 ( 0.199 -1.971 0.000) 1.981 4.666 ( 2.169 20.734 -0.000) 20.847 4.681 ( 0.688 20.433 0.000) 20.444 4.945 ( 5.502 -11.690 0.000) 12.920 5.083 ( -7.039 -11.980 0.000) 13.895 5.677 ( 9.158 -9.719 0.000) 13.354 5.806 ( -0.057 -2.795 0.000) 2.795 5.855 ( 5.420 5.466 0.000) 7.698 5.975 ( -7.322 0.038 0.000) 7.322 6.324 ( 0.439 2.812 -0.000) 2.846 6.325 ( 0.506 5.927 0.000) 5.948 6.550 ( 2.281 17.477 0.000) 17.625 6.626 ( -3.581 13.105 0.000) 13.585 6.824 ( 1.909 5.638 0.000) 5.953 6.856 ( -1.026 9.006 -0.000) 9.064 7.695 ( 2.650 -7.808 -0.000) 8.245 7.699 ( 1.544 -7.849 0.000) 7.999 7.942 ( 4.485 -5.551 0.000) 7.137 7.982 ( -0.056 -5.417 0.000) 5.417 8.436 ( 2.941 -2.034 0.000) 3.576 8.445 ( 1.747 -2.013 -0.000) 2.665 10.997 ( 0.213 -2.038 0.000) 2.049 10.998 ( 0.372 -2.671 -0.000) 2.697 11.209 ( 2.226 -9.098 0.000) 9.366 11.280 ( -4.164 -11.202 0.000) 11.951 13.283 ( -0.247 -8.165 0.000) 8.169 13.302 ( -1.971 -8.270 0.000) 8.502 13.680 ( 0.321 4.363 0.000) 4.374 13.695 ( -1.147 4.499 0.000) 4.643 14.332 ( 3.270 -8.438 0.000) 9.049 14.386 ( -1.898 -9.395 0.000) 9.585 ======================= Grid point 422 (75/84) ======================= q-point: ( 0.23 0.23 -0.50) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.46e-03 1.46e-03 1.46e-03 1.46e-03 1.46e-03 1.46e-03 2.11e-04 2.11e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 Number of triplets: 140 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.171 ( 7.696 7.696 -1.608) 11.002 2.171 ( 7.696 7.696 1.608) 11.002 2.863 ( 11.026 11.026 -1.271) 15.645 2.863 ( 11.026 11.026 1.271) 15.645 3.350 ( 8.365 8.365 -4.969) 12.831 3.350 ( 8.365 8.365 4.969) 12.831 4.348 ( -0.451 -0.451 -2.265) 2.353 4.348 ( -0.451 -0.451 2.265) 2.353 5.035 ( 7.840 7.840 -3.126) 11.520 5.035 ( 7.840 7.840 3.126) 11.520 5.392 ( 2.754 2.754 -6.088) 7.228 5.392 ( 2.754 2.754 6.088) 7.228 5.782 ( 11.540 11.540 -6.092) 17.420 5.782 ( 11.540 11.540 6.092) 17.420 6.416 ( 3.022 3.022 -7.483) 8.617 6.416 ( 3.022 3.022 7.483) 8.617 6.808 ( 9.586 9.586 -1.692) 13.661 6.808 ( 9.586 9.586 1.692) 13.661 6.967 ( 4.928 4.928 -4.658) 8.382 6.967 ( 4.928 4.928 4.658) 8.382 7.174 ( 1.838 1.838 -4.351) 5.069 7.174 ( 1.838 1.838 4.351) 5.069 7.650 ( 5.801 5.801 -7.961) 11.432 7.650 ( 5.801 5.801 7.961) 11.432 8.093 ( -2.735 -2.735 -11.548) 12.178 8.093 ( -2.735 -2.735 11.548) 12.178 10.935 ( -0.314 -0.314 -3.877) 3.903 10.935 ( -0.314 -0.314 3.877) 3.903 11.312 ( -8.443 -8.443 -22.437) 25.416 11.312 ( -8.443 -8.443 22.437) 25.416 13.412 ( -7.130 -7.130 -1.259) 10.161 13.412 ( -7.130 -7.130 1.259) 10.161 13.845 ( 2.191 2.191 -4.573) 5.524 13.845 ( 2.191 2.191 4.573) 5.524 14.123 ( -2.400 -2.400 -0.509) 3.433 14.123 ( -2.400 -2.400 0.509) 3.433 ======================= Grid point 424 (76/84) ======================= q-point: ( 0.31 0.23 -0.50) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.46e-03 1.46e-03 1.46e-03 1.46e-03 1.46e-03 1.46e-03 2.11e-04 2.11e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 Number of triplets: 254 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.318 ( 7.084 5.724 0.000) 9.107 2.354 ( 8.352 3.773 0.000) 9.165 3.046 ( 8.622 10.986 0.000) 13.965 3.063 ( 7.247 8.072 0.000) 10.848 3.476 ( 5.446 7.590 0.000) 9.341 3.516 ( 4.823 3.720 0.000) 6.092 4.363 ( 3.482 -4.643 0.000) 5.804 4.444 ( 7.595 -7.297 0.000) 10.532 5.131 ( 1.898 13.379 -0.000) 13.513 5.156 ( 3.764 8.992 0.000) 9.748 5.452 ( 0.324 -3.710 0.000) 3.724 5.493 ( 8.292 -1.382 -0.000) 8.406 5.960 ( 3.928 13.540 0.000) 14.098 6.010 ( 8.367 7.517 0.000) 11.248 6.323 ( -0.139 8.533 -0.000) 8.534 6.532 ( -2.721 -2.410 0.000) 3.635 6.925 ( 1.141 10.039 0.000) 10.103 6.934 ( 3.833 13.741 0.000) 14.265 6.940 ( -3.982 9.529 0.000) 10.327 7.066 ( 5.665 9.211 0.000) 10.814 7.198 ( 7.755 -2.248 0.000) 8.074 7.377 ( 8.478 -8.966 0.000) 12.340 7.641 ( -0.302 5.528 0.000) 5.536 7.942 ( 5.321 -3.909 0.000) 6.603 7.988 ( 4.626 -2.500 0.000) 5.258 8.150 ( 5.459 -7.020 -0.000) 8.892 10.913 ( -0.590 -0.944 0.000) 1.113 10.948 ( 0.341 -2.303 0.000) 2.328 11.139 ( -5.893 -6.219 -0.000) 8.568 11.202 ( -4.676 -11.170 0.000) 12.109 13.255 ( -6.753 -7.442 0.000) 10.049 13.284 ( -5.893 -8.999 0.000) 10.756 13.809 ( -1.976 5.130 0.000) 5.497 13.888 ( -1.939 3.622 0.000) 4.108 14.049 ( 0.975 -4.484 0.000) 4.589 14.176 ( 2.027 -9.279 0.000) 9.498 ======================= Grid point 426 (77/84) ======================= q-point: ( 0.38 0.23 -0.50) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.46e-03 1.46e-03 1.46e-03 1.46e-03 1.46e-03 1.46e-03 2.11e-04 2.11e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 Number of triplets: 254 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.452 ( 5.586 3.890 0.000) 6.807 2.497 ( 5.112 2.330 0.000) 5.618 3.194 ( 5.656 7.336 0.000) 9.264 3.212 ( 6.978 9.015 0.000) 11.400 3.554 ( 1.996 3.591 -0.000) 4.108 3.563 ( 0.256 1.397 0.000) 1.420 4.479 ( 7.434 -9.152 0.000) 11.791 4.635 ( 9.589 -9.729 0.000) 13.661 5.138 ( -0.655 14.603 0.000) 14.617 5.203 ( -0.456 9.505 0.000) 9.516 5.412 ( -1.943 -6.579 0.000) 6.860 5.662 ( 5.700 -4.694 -0.000) 7.384 5.960 ( -0.689 12.296 0.000) 12.316 6.098 ( -0.497 4.356 0.000) 4.385 6.388 ( 3.474 4.032 -0.000) 5.323 6.404 ( -5.290 1.337 0.000) 5.456 6.856 ( -3.310 6.344 0.000) 7.156 6.899 ( -2.689 8.529 0.000) 8.943 7.009 ( 3.100 18.185 0.000) 18.447 7.165 ( 2.479 13.380 -0.000) 13.607 7.391 ( 8.628 -7.906 0.000) 11.702 7.490 ( 1.868 -5.508 0.000) 5.816 7.675 ( 4.891 -6.636 0.000) 8.243 7.867 ( -3.077 -6.597 0.000) 7.280 8.250 ( 10.869 -2.077 0.000) 11.065 8.293 ( 7.142 -4.007 -0.000) 8.189 10.915 ( 0.714 -2.866 -0.000) 2.953 10.949 ( -0.153 -2.741 -0.000) 2.745 11.053 ( -2.683 -6.748 -0.000) 7.262 11.117 ( -3.611 -10.942 0.000) 11.523 13.144 ( -3.810 -8.607 0.000) 9.413 13.177 ( -4.270 -9.569 0.000) 10.479 13.775 ( -1.190 4.073 0.000) 4.244 13.825 ( -2.995 3.815 0.000) 4.850 14.102 ( 2.878 -7.025 0.000) 7.592 14.199 ( 0.245 -9.520 0.000) 9.523 ======================= Grid point 428 (78/84) ======================= q-point: ( 0.46 0.23 -0.50) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.46e-03 1.46e-03 1.46e-03 1.46e-03 1.46e-03 1.46e-03 2.11e-04 2.11e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 Number of triplets: 254 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.540 ( 2.783 2.742 0.000) 3.906 2.560 ( 0.982 2.140 0.000) 2.355 3.294 ( 3.570 7.373 0.000) 8.192 3.314 ( 2.201 8.306 0.000) 8.593 3.556 ( -0.196 -0.658 -0.000) 0.686 3.565 ( -0.587 0.407 0.000) 0.714 4.655 ( 8.832 -11.917 0.000) 14.833 4.768 ( 0.781 -12.569 0.000) 12.593 5.113 ( -1.571 14.656 -0.000) 14.740 5.119 ( -3.944 12.276 0.000) 12.894 5.476 ( 7.301 -7.278 0.000) 10.309 5.646 ( -6.936 -8.436 0.000) 10.921 5.982 ( 2.600 7.393 0.000) 7.837 6.044 ( -2.971 5.052 0.000) 5.860 6.379 ( 1.711 2.119 0.000) 2.724 6.417 ( -0.761 2.822 0.000) 2.923 6.818 ( -0.212 6.580 0.000) 6.583 6.842 ( -2.291 6.964 0.000) 7.331 7.075 ( 3.413 18.427 0.000) 18.740 7.149 ( -3.201 17.548 0.000) 17.838 7.501 ( 1.974 -10.123 0.000) 10.314 7.507 ( 0.568 -9.347 -0.000) 9.364 7.791 ( 4.463 -8.731 0.000) 9.805 7.837 ( -0.646 -7.915 0.000) 7.942 8.402 ( 3.654 -1.110 0.000) 3.819 8.405 ( 3.047 -1.536 -0.000) 3.412 10.934 ( 0.847 -3.448 0.000) 3.550 10.944 ( -0.282 -3.056 -0.000) 3.069 11.024 ( 0.015 -8.205 0.000) 8.205 11.053 ( -2.444 -9.980 0.000) 10.275 13.098 ( -0.713 -9.398 0.000) 9.425 13.111 ( -1.973 -9.706 0.000) 9.904 13.763 ( 0.027 3.400 0.000) 3.400 13.778 ( -1.475 3.311 0.000) 3.624 14.154 ( 2.131 -8.261 0.000) 8.531 14.189 ( -1.170 -9.149 0.000) 9.223 ======================= Grid point 450 (79/84) ======================= q-point: ( 0.31 0.31 -0.50) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.46e-03 1.46e-03 1.46e-03 1.46e-03 1.46e-03 1.46e-03 2.11e-04 2.11e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 Number of triplets: 140 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.448 ( 5.660 5.660 -0.130) 8.006 2.448 ( 5.660 5.660 0.130) 8.006 3.215 ( 6.447 6.447 -0.087) 9.118 3.215 ( 6.447 6.447 0.087) 9.118 3.601 ( 3.518 3.518 -3.942) 6.348 3.601 ( 3.518 3.518 3.942) 6.348 4.318 ( -1.533 -1.533 -8.138) 8.422 4.318 ( -1.533 -1.533 8.138) 8.422 5.324 ( 3.161 3.161 -6.376) 7.787 5.324 ( 3.161 3.161 6.376) 7.787 5.428 ( 0.649 0.649 -4.969) 5.053 5.428 ( 0.649 0.649 4.969) 5.053 6.173 ( 6.229 6.229 -0.322) 8.816 6.173 ( 6.229 6.229 0.322) 8.816 6.451 ( -0.780 -0.780 -1.689) 2.017 6.451 ( -0.780 -0.780 1.689) 2.017 7.035 ( 0.009 0.009 -2.520) 2.520 7.035 ( 0.009 0.009 2.520) 2.520 7.147 ( 4.273 4.273 -2.740) 6.635 7.147 ( 4.273 4.273 2.740) 6.635 7.255 ( 2.715 2.715 -4.249) 5.728 7.255 ( 2.715 2.715 4.249) 5.728 7.839 ( 0.658 0.658 -0.102) 0.936 7.839 ( 0.658 0.658 0.102) 0.936 8.037 ( 4.073 4.073 -4.419) 7.260 8.037 ( 4.073 4.073 4.419) 7.260 10.895 ( -1.623 -1.623 -1.991) 3.038 10.895 ( -1.623 -1.623 1.991) 3.038 11.024 ( -5.484 -5.484 -15.292) 17.147 11.024 ( -5.484 -5.484 15.292) 17.147 13.105 ( -7.289 -7.289 -0.271) 10.312 13.105 ( -7.289 -7.289 0.271) 10.312 13.897 ( 0.267 0.267 -3.064) 3.088 13.897 ( 0.267 0.267 3.064) 3.088 14.012 ( -2.740 -2.740 -0.520) 3.909 14.012 ( -2.740 -2.740 0.520) 3.909 ======================= Grid point 452 (80/84) ======================= q-point: ( 0.38 0.31 -0.50) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.46e-03 1.46e-03 1.46e-03 1.46e-03 1.46e-03 1.46e-03 2.11e-04 2.11e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 Number of triplets: 254 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.546 ( 4.203 4.847 0.000) 6.415 2.563 ( 4.354 3.694 0.000) 5.709 3.325 ( 4.933 5.623 -0.000) 7.481 3.350 ( 6.122 4.802 0.000) 7.780 3.616 ( -1.741 3.180 -0.000) 3.626 3.631 ( -0.632 3.197 0.000) 3.259 4.305 ( 2.722 -7.075 0.000) 7.580 4.393 ( 5.530 -11.587 0.000) 12.839 5.244 ( -8.954 -7.919 -0.000) 11.953 5.265 ( -4.918 -4.479 0.000) 6.652 5.438 ( 3.570 9.898 -0.000) 10.522 5.585 ( 5.570 -0.361 -0.000) 5.582 6.194 ( -2.395 8.734 0.000) 9.057 6.227 ( -1.055 6.610 -0.000) 6.694 6.409 ( -3.129 -0.503 -0.000) 3.169 6.441 ( 1.301 0.775 0.000) 1.514 6.961 ( -2.774 3.519 0.000) 4.481 7.037 ( -2.379 3.809 0.000) 4.491 7.168 ( 0.825 -5.698 0.000) 5.757 7.223 ( -0.043 -0.868 0.000) 0.869 7.318 ( 8.001 2.262 -0.000) 8.314 7.453 ( 10.046 -6.009 0.000) 11.705 7.710 ( -6.148 11.975 0.000) 13.461 7.804 ( -4.195 2.524 0.000) 4.895 8.234 ( 11.180 1.146 0.000) 11.238 8.240 ( 9.906 -0.083 -0.000) 9.906 10.859 ( -0.860 -2.468 -0.000) 2.614 10.879 ( -0.774 -3.857 0.000) 3.934 10.930 ( -3.243 -4.985 -0.000) 5.948 10.940 ( -3.218 -5.946 0.000) 6.761 12.972 ( -4.757 -7.618 0.000) 8.982 12.985 ( -4.636 -8.488 0.000) 9.671 13.843 ( -2.125 2.461 0.000) 3.251 13.883 ( -3.399 1.744 0.000) 3.820 13.973 ( 1.448 -5.240 0.000) 5.436 14.026 ( 0.231 -7.068 0.000) 7.071 ======================= Grid point 454 (81/84) ======================= q-point: ( 0.46 0.31 -0.50) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.46e-03 1.46e-03 1.46e-03 1.46e-03 1.46e-03 1.46e-03 2.11e-04 2.11e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 Number of triplets: 254 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.612 ( 1.930 3.821 0.000) 4.280 2.621 ( 1.178 3.366 0.000) 3.566 3.423 ( 4.304 5.230 0.000) 6.773 3.455 ( 2.978 5.261 0.000) 6.045 3.562 ( -2.088 1.374 0.000) 2.499 3.588 ( -2.927 1.708 0.000) 3.389 4.408 ( 6.055 -11.826 0.000) 13.286 4.480 ( 0.873 -14.367 -0.000) 14.394 5.092 ( -3.172 -10.680 -0.000) 11.141 5.142 ( -6.099 -10.544 0.000) 12.181 5.527 ( 4.764 7.743 -0.000) 9.091 5.612 ( -2.479 4.009 -0.000) 4.714 6.156 ( -0.575 8.248 0.000) 8.268 6.176 ( -2.338 7.105 0.000) 7.480 6.401 ( 1.858 -0.049 0.000) 1.858 6.443 ( -1.320 -0.210 0.000) 1.336 6.933 ( 0.203 5.274 0.000) 5.278 6.969 ( -3.093 6.041 0.000) 6.787 7.194 ( 1.279 -11.266 0.000) 11.338 7.215 ( -0.714 -9.018 0.000) 9.046 7.459 ( 5.405 5.249 -0.000) 7.534 7.557 ( -3.487 0.573 0.000) 3.534 7.663 ( 4.513 7.780 0.000) 8.994 7.740 ( -2.529 3.115 0.000) 4.012 8.393 ( 4.179 0.751 0.000) 4.246 8.397 ( 3.978 0.914 -0.000) 4.082 10.859 ( 0.747 -3.650 -0.000) 3.726 10.868 ( -0.147 -4.633 0.000) 4.635 10.882 ( -1.428 -5.430 -0.000) 5.615 10.888 ( -1.869 -5.301 0.000) 5.621 12.910 ( -1.269 -8.310 0.000) 8.406 12.917 ( -1.871 -8.627 0.000) 8.828 13.816 ( -0.405 1.770 0.000) 1.815 13.829 ( -1.605 1.574 0.000) 2.248 14.002 ( 1.165 -6.294 0.000) 6.401 14.021 ( -0.648 -6.911 0.000) 6.941 ======================= Grid point 478 (82/84) ======================= q-point: ( 0.38 0.38 -0.50) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.46e-03 1.46e-03 1.46e-03 1.46e-03 1.46e-03 1.46e-03 2.11e-04 2.11e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 Number of triplets: 140 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.637 ( 3.385 3.385 -0.127) 4.788 2.637 ( 3.385 3.385 0.127) 4.788 3.435 ( 4.481 4.481 -0.709) 6.377 3.435 ( 4.481 4.481 0.709) 6.377 3.663 ( -0.013 -0.013 -2.247) 2.248 3.663 ( -0.013 -0.013 2.247) 2.248 4.205 ( -3.889 -3.889 -8.199) 9.873 4.205 ( -3.889 -3.889 8.199) 9.873 5.056 ( -11.013 -11.013 -3.815) 16.036 5.056 ( -11.013 -11.013 3.815) 16.036 5.613 ( 4.085 4.085 -0.539) 5.802 5.613 ( 4.085 4.085 0.539) 5.802 6.301 ( 1.140 1.140 -4.796) 5.060 6.301 ( 1.140 1.140 4.796) 5.060 6.411 ( -1.086 -1.086 -5.763) 5.964 6.411 ( -1.086 -1.086 5.763) 5.964 6.977 ( -2.366 -2.366 -2.401) 4.118 6.977 ( -2.366 -2.366 2.401) 4.118 7.171 ( -3.237 -3.237 -4.628) 6.510 7.171 ( -3.237 -3.237 4.628) 6.510 7.376 ( 3.958 3.958 -0.738) 5.646 7.376 ( 3.958 3.958 0.738) 5.646 7.884 ( 2.998 2.998 -0.862) 4.326 7.884 ( 2.998 2.998 0.862) 4.326 8.323 ( 7.091 7.091 -0.429) 10.038 8.323 ( 7.091 7.091 0.429) 10.038 10.812 ( -2.065 -2.065 -8.062) 8.575 10.812 ( -2.065 -2.065 8.062) 8.575 10.848 ( -3.166 -3.166 -10.150) 11.094 10.848 ( -3.166 -3.166 10.150) 11.094 12.839 ( -5.216 -5.216 -0.035) 7.376 12.839 ( -5.216 -5.216 0.035) 7.376 13.878 ( -0.899 -0.899 -0.743) 1.473 13.878 ( -0.899 -0.899 0.743) 1.473 13.909 ( -2.104 -2.104 -0.017) 2.975 13.909 ( -2.104 -2.104 0.017) 2.975 ======================= Grid point 480 (83/84) ======================= q-point: ( 0.46 0.38 -0.50) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.46e-03 1.46e-03 1.46e-03 1.46e-03 1.46e-03 1.46e-03 2.11e-04 2.11e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 Number of triplets: 254 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.685 ( 1.307 2.967 -0.000) 3.242 2.687 ( 1.172 2.773 0.000) 3.010 3.519 ( 4.218 4.187 -0.000) 5.943 3.537 ( 4.568 3.073 0.000) 5.505 3.610 ( -3.839 2.740 -0.000) 4.717 3.628 ( -3.483 1.784 0.000) 3.913 4.172 ( 1.330 -10.480 0.000) 10.564 4.195 ( -0.041 -12.391 -0.000) 12.391 4.851 ( -5.464 -11.235 -0.000) 12.493 4.872 ( -6.624 -12.963 0.000) 14.557 5.657 ( 2.217 4.583 -0.000) 5.091 5.683 ( 0.535 2.394 0.000) 2.453 6.286 ( -0.517 4.218 0.000) 4.250 6.299 ( -1.551 4.155 0.000) 4.435 6.383 ( 0.993 -1.301 0.000) 1.637 6.412 ( -1.017 -2.422 -0.000) 2.627 6.944 ( 0.219 -6.904 0.000) 6.908 6.961 ( -0.747 -9.961 0.000) 9.989 7.077 ( -2.522 3.224 0.000) 4.093 7.092 ( -3.448 0.387 -0.000) 3.470 7.470 ( 3.769 0.637 -0.000) 3.823 7.483 ( 2.802 -0.882 0.000) 2.937 7.905 ( 0.404 8.395 -0.000) 8.405 7.911 ( 0.031 7.595 0.000) 7.595 8.450 ( 3.824 4.582 0.000) 5.968 8.453 ( 3.656 4.401 -0.000) 5.721 10.783 ( -0.584 -2.830 -0.000) 2.890 10.790 ( -0.397 -2.737 -0.000) 2.765 10.796 ( -1.287 -3.081 -0.000) 3.339 10.806 ( -1.326 -3.310 0.000) 3.566 12.766 ( -1.690 -5.414 0.000) 5.672 12.767 ( -1.812 -5.581 0.000) 5.868 13.839 ( -0.838 0.518 0.000) 0.985 13.846 ( -1.588 0.283 0.000) 1.613 13.896 ( 0.501 -3.814 0.000) 3.847 13.905 ( -0.347 -4.191 0.000) 4.206 ======================= Grid point 506 (84/84) ======================= q-point: ( 0.46 0.46 -0.50) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.46e-03 1.46e-03 1.46e-03 1.46e-03 1.46e-03 1.46e-03 2.11e-04 2.11e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 Number of triplets: 140 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.728 ( 1.041 1.041 -0.015) 1.472 2.728 ( 1.041 1.041 0.015) 1.472 3.599 ( 3.222 3.222 -0.534) 4.588 3.599 ( 3.222 3.222 0.534) 4.588 3.644 ( -0.465 -0.465 -1.583) 1.714 3.644 ( -0.465 -0.465 1.583) 1.714 4.006 ( -4.773 -4.773 -2.000) 7.040 4.006 ( -4.773 -4.773 2.000) 7.040 4.668 ( -5.444 -5.444 -0.681) 7.728 4.668 ( -5.444 -5.444 0.681) 7.728 5.718 ( 1.204 1.204 -0.198) 1.715 5.718 ( 1.204 1.204 0.198) 1.715 6.345 ( 1.052 1.052 -7.806) 7.946 6.345 ( 1.052 1.052 7.806) 7.946 6.366 ( -0.743 -0.743 -8.677) 8.740 6.366 ( -0.743 -0.743 8.677) 8.740 6.808 ( -4.106 -4.106 -1.499) 5.997 6.808 ( -4.106 -4.106 1.499) 5.997 7.099 ( -0.135 -0.135 -0.121) 0.226 7.099 ( -0.135 -0.135 0.121) 0.226 7.514 ( 1.974 1.974 -0.173) 2.797 7.514 ( 1.974 1.974 0.173) 2.797 8.001 ( 1.762 1.762 -0.137) 2.496 8.001 ( 1.762 1.762 0.137) 2.496 8.542 ( 2.900 2.900 -0.037) 4.102 8.542 ( 2.900 2.900 0.037) 4.102 10.749 ( -0.824 -0.824 -9.668) 9.738 10.749 ( -0.824 -0.824 9.668) 9.738 10.754 ( -1.270 -1.270 -9.640) 9.805 10.754 ( -1.270 -1.270 9.640) 9.805 12.690 ( -1.849 -1.849 -0.019) 2.615 12.690 ( -1.849 -1.849 0.019) 2.615 13.844 ( -0.540 -0.540 -0.620) 0.983 13.844 ( -0.540 -0.540 0.620) 0.983 13.847 ( -0.813 -0.813 -0.683) 1.337 13.847 ( -0.813 -0.813 0.683) 1.337 =================== 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 3/24336 10.0 820.858 820.858 688.426 -0.000 -0.000 0.000 3/24336 20.0 309.982 309.982 220.984 -0.000 -0.000 0.000 3/24336 30.0 115.159 115.159 79.218 -0.000 -0.000 0.000 3/24336 40.0 47.303 47.303 34.207 -0.000 -0.000 0.000 3/24336 50.0 24.523 24.523 17.946 -0.000 -0.000 0.000 3/24336 60.0 15.315 15.315 11.045 -0.000 -0.000 0.000 3/24336 70.0 10.836 10.836 7.629 -0.000 -0.000 0.000 3/24336 80.0 8.323 8.323 5.715 -0.000 -0.000 0.000 3/24336 90.0 6.756 6.756 4.535 -0.000 -0.000 0.000 3/24336 100.0 5.697 5.697 3.751 -0.000 -0.000 0.000 3/24336 110.0 4.938 4.938 3.199 -0.000 -0.000 0.000 3/24336 120.0 4.367 4.367 2.792 -0.000 -0.000 0.000 3/24336 130.0 3.922 3.922 2.481 -0.000 -0.000 0.000 3/24336 140.0 3.565 3.565 2.235 -0.000 -0.000 0.000 3/24336 150.0 3.271 3.271 2.036 -0.000 -0.000 0.000 3/24336 160.0 3.026 3.026 1.871 -0.000 -0.000 0.000 3/24336 170.0 2.817 2.817 1.733 -0.000 -0.000 0.000 3/24336 180.0 2.638 2.638 1.615 -0.000 -0.000 0.000 3/24336 190.0 2.481 2.481 1.512 -0.000 -0.000 0.000 3/24336 200.0 2.343 2.343 1.423 -0.000 -0.000 0.000 3/24336 210.0 2.220 2.220 1.345 -0.000 -0.000 0.000 3/24336 220.0 2.111 2.111 1.275 -0.000 -0.000 0.000 3/24336 230.0 2.012 2.012 1.212 -0.000 -0.000 0.000 3/24336 240.0 1.922 1.922 1.156 -0.000 -0.000 0.000 3/24336 250.0 1.841 1.841 1.104 -0.000 -0.000 0.000 3/24336 260.0 1.767 1.767 1.058 -0.000 -0.000 0.000 3/24336 270.0 1.698 1.698 1.015 -0.000 -0.000 0.000 3/24336 280.0 1.635 1.635 0.976 -0.000 -0.000 0.000 3/24336 290.0 1.577 1.577 0.940 -0.000 -0.000 0.000 3/24336 300.0 1.522 1.522 0.906 -0.000 -0.000 0.000 3/24336 310.0 1.472 1.472 0.875 -0.000 -0.000 0.000 3/24336 320.0 1.425 1.425 0.846 -0.000 -0.000 0.000 3/24336 330.0 1.381 1.381 0.819 -0.000 -0.000 0.000 3/24336 340.0 1.339 1.339 0.794 -0.000 -0.000 0.000 3/24336 350.0 1.301 1.301 0.770 -0.000 -0.000 0.000 3/24336 360.0 1.264 1.264 0.747 -0.000 -0.000 0.000 3/24336 370.0 1.229 1.229 0.726 -0.000 -0.000 0.000 3/24336 380.0 1.197 1.197 0.707 -0.000 -0.000 0.000 3/24336 390.0 1.166 1.166 0.688 -0.000 -0.000 0.000 3/24336 400.0 1.136 1.136 0.670 -0.000 -0.000 0.000 3/24336 410.0 1.109 1.109 0.653 -0.000 -0.000 0.000 3/24336 420.0 1.082 1.082 0.637 -0.000 -0.000 0.000 3/24336 430.0 1.057 1.057 0.622 -0.000 -0.000 0.000 3/24336 440.0 1.033 1.033 0.607 -0.000 -0.000 0.000 3/24336 450.0 1.010 1.010 0.593 -0.000 -0.000 0.000 3/24336 460.0 0.988 0.988 0.580 -0.000 -0.000 0.000 3/24336 470.0 0.967 0.967 0.568 -0.000 -0.000 0.000 3/24336 480.0 0.947 0.947 0.555 -0.000 -0.000 0.000 3/24336 490.0 0.927 0.927 0.544 -0.000 -0.000 0.000 3/24336 500.0 0.909 0.909 0.533 -0.000 -0.000 0.000 3/24336 510.0 0.891 0.891 0.522 -0.000 -0.000 0.000 3/24336 520.0 0.874 0.874 0.512 -0.000 -0.000 0.000 3/24336 530.0 0.858 0.858 0.502 -0.000 -0.000 0.000 3/24336 540.0 0.842 0.842 0.493 -0.000 -0.000 0.000 3/24336 550.0 0.827 0.827 0.484 -0.000 -0.000 0.000 3/24336 560.0 0.812 0.812 0.475 -0.000 -0.000 0.000 3/24336 570.0 0.798 0.798 0.466 -0.000 -0.000 0.000 3/24336 580.0 0.784 0.784 0.458 -0.000 -0.000 0.000 3/24336 590.0 0.771 0.771 0.450 -0.000 -0.000 0.000 3/24336 600.0 0.758 0.758 0.443 -0.000 -0.000 0.000 3/24336 610.0 0.746 0.746 0.435 -0.000 -0.000 0.000 3/24336 620.0 0.734 0.734 0.428 -0.000 -0.000 0.000 3/24336 630.0 0.722 0.722 0.421 -0.000 -0.000 0.000 3/24336 640.0 0.711 0.711 0.415 -0.000 -0.000 0.000 3/24336 650.0 0.700 0.700 0.408 -0.000 -0.000 0.000 3/24336 660.0 0.690 0.690 0.402 -0.000 -0.000 0.000 3/24336 670.0 0.680 0.680 0.396 -0.000 -0.000 0.000 3/24336 680.0 0.670 0.670 0.390 -0.000 -0.000 0.000 3/24336 690.0 0.660 0.660 0.385 -0.000 -0.000 0.000 3/24336 700.0 0.651 0.651 0.379 -0.000 -0.000 0.000 3/24336 710.0 0.642 0.642 0.374 -0.000 -0.000 0.000 3/24336 720.0 0.633 0.633 0.368 -0.000 -0.000 0.000 3/24336 730.0 0.624 0.624 0.363 -0.000 -0.000 0.000 3/24336 740.0 0.616 0.616 0.358 -0.000 -0.000 0.000 3/24336 750.0 0.608 0.608 0.354 -0.000 -0.000 0.000 3/24336 760.0 0.600 0.600 0.349 -0.000 -0.000 0.000 3/24336 770.0 0.592 0.592 0.344 -0.000 -0.000 0.000 3/24336 780.0 0.585 0.585 0.340 -0.000 -0.000 0.000 3/24336 790.0 0.577 0.577 0.336 -0.000 -0.000 0.000 3/24336 800.0 0.570 0.570 0.331 -0.000 -0.000 0.000 3/24336 810.0 0.563 0.563 0.327 -0.000 -0.000 0.000 3/24336 820.0 0.556 0.556 0.323 -0.000 -0.000 0.000 3/24336 830.0 0.550 0.550 0.319 -0.000 -0.000 0.000 3/24336 840.0 0.543 0.543 0.315 -0.000 -0.000 0.000 3/24336 850.0 0.537 0.537 0.312 -0.000 -0.000 0.000 3/24336 860.0 0.531 0.531 0.308 -0.000 -0.000 0.000 3/24336 870.0 0.525 0.525 0.305 -0.000 -0.000 0.000 3/24336 880.0 0.519 0.519 0.301 -0.000 -0.000 0.000 3/24336 890.0 0.513 0.513 0.298 -0.000 -0.000 0.000 3/24336 900.0 0.507 0.507 0.294 -0.000 -0.000 0.000 3/24336 910.0 0.502 0.502 0.291 -0.000 -0.000 0.000 3/24336 920.0 0.496 0.496 0.288 -0.000 -0.000 0.000 3/24336 930.0 0.491 0.491 0.285 -0.000 -0.000 0.000 3/24336 940.0 0.486 0.486 0.282 -0.000 -0.000 0.000 3/24336 950.0 0.481 0.481 0.279 -0.000 -0.000 0.000 3/24336 960.0 0.476 0.476 0.276 -0.000 -0.000 0.000 3/24336 970.0 0.471 0.471 0.273 -0.000 -0.000 0.000 3/24336 980.0 0.466 0.466 0.270 -0.000 -0.000 0.000 3/24336 990.0 0.462 0.462 0.268 -0.000 -0.000 0.000 3/24336 1000.0 0.457 0.457 0.265 -0.000 -0.000 0.000 3/24336 Thermal conductivity related properties were written into "kappa-m13134.hdf5". Summary of calculation was written in "phono3py.yaml". -------------------------[time 2026-01-08 23:12:12]------------------------- _ ___ _ __ __| | / _ \ '_ \ / _` | | __/ | | | (_| | \___|_| |_|\__,_|