----------------------------- ------- calculate fc2 ------- ----------------------------- _ _ __ | |__ ___ _ __ ___ _ __ _ _ | '_ \| '_ \ / _ \| '_ \ / _ \ | '_ \| | | | | |_) | | | | (_) | | | | (_) || |_) | |_| | | .__/|_| |_|\___/|_| |_|\___(_) .__/ \__, | |_| |_| |___/ 2.47.1 -------------------------[time 2026-01-08 00:22:04]------------------------- Compiled with OpenMP support (max 128 threads). Running in phonopy.load mode. Python version 3.14.2 Spglib version 2.6.1 Crystal structure was read from "phonopy_mlp_eval_fc2_dataset.yaml.xz". Unit of length: angstrom Settings: Supercell: [3 3 2] Primitive matrix: [ 1. -0. 0.] [0. 1. 0.] [0. 0. 1.] Spacegroup: P-3m1 (164) Number of symmetry operations in supercell: 216 ------------------------------ primitive cell ------------------------------ Lattice vectors: a 3.902605831363772 0.000000000000000 0.000000000000000 b -1.951302915681886 3.379755790918316 0.000000000000000 c 0.000000000000000 0.000000000000000 6.886322810000000 Atomic positions (fractional): *1 O 0.33333333333333 0.66666666666667 0.62594124402477 15.999 2 O 0.66666666666667 0.33333333333333 0.37405875597523 15.999 *3 Se 0.00000000000000 0.00000000000000 0.00000000000000 78.960 *4 Sm 0.33333333333333 0.66666666666667 0.28899578158974 150.360 5 Sm 0.66666666666667 0.33333333333333 0.71100421841026 150.360 -------------------------------- unit cell --------------------------------- Lattice vectors: a 3.902605831363772 0.000000000000000 0.000000000000000 b -1.951302915681886 3.379755790918316 0.000000000000000 c 0.000000000000000 0.000000000000000 6.886322810000000 Atomic positions (fractional): *1 O 0.33333333333333 0.66666666666667 0.62594124402477 15.999 > 1 2 O 0.66666666666667 0.33333333333333 0.37405875597523 15.999 > 2 *3 Se 0.00000000000000 0.00000000000000 0.00000000000000 78.960 > 3 *4 Sm 0.33333333333333 0.66666666666667 0.28899578158974 150.360 > 4 5 Sm 0.66666666666667 0.33333333333333 0.71100421841026 150.360 > 5 -------------------------------- super cell -------------------------------- Lattice vectors: a 11.707817494091316 0.000000000000000 0.000000000000000 b -5.853908747045658 10.139267372754947 0.000000000000000 c 0.000000000000000 0.000000000000000 13.772645620000000 Atomic positions (fractional): *1 O 0.11111111111111 0.22222222222222 0.31297062201239 15.999 > 1 2 O 0.44444444444444 0.22222222222222 0.31297062201239 15.999 > 1 3 O 0.77777777777778 0.22222222222222 0.31297062201239 15.999 > 1 4 O 0.11111111111111 0.55555555555556 0.31297062201239 15.999 > 1 5 O 0.44444444444444 0.55555555555556 0.31297062201239 15.999 > 1 6 O 0.77777777777778 0.55555555555556 0.31297062201239 15.999 > 1 7 O 0.11111111111111 0.88888888888889 0.31297062201239 15.999 > 1 8 O 0.44444444444444 0.88888888888889 0.31297062201239 15.999 > 1 9 O 0.77777777777778 0.88888888888889 0.31297062201239 15.999 > 1 10 O 0.11111111111111 0.22222222222222 0.81297062201239 15.999 > 1 11 O 0.44444444444444 0.22222222222222 0.81297062201239 15.999 > 1 12 O 0.77777777777778 0.22222222222222 0.81297062201239 15.999 > 1 13 O 0.11111111111111 0.55555555555556 0.81297062201239 15.999 > 1 14 O 0.44444444444444 0.55555555555556 0.81297062201239 15.999 > 1 15 O 0.77777777777778 0.55555555555556 0.81297062201239 15.999 > 1 16 O 0.11111111111111 0.88888888888889 0.81297062201239 15.999 > 1 17 O 0.44444444444444 0.88888888888889 0.81297062201239 15.999 > 1 18 O 0.77777777777778 0.88888888888889 0.81297062201239 15.999 > 1 19 O 0.22222222222222 0.11111111111111 0.18702937798761 15.999 > 2 20 O 0.55555555555556 0.11111111111111 0.18702937798761 15.999 > 2 21 O 0.88888888888889 0.11111111111111 0.18702937798761 15.999 > 2 22 O 0.22222222222222 0.44444444444444 0.18702937798761 15.999 > 2 23 O 0.55555555555556 0.44444444444444 0.18702937798761 15.999 > 2 24 O 0.88888888888889 0.44444444444444 0.18702937798761 15.999 > 2 25 O 0.22222222222222 0.77777777777778 0.18702937798761 15.999 > 2 26 O 0.55555555555556 0.77777777777778 0.18702937798761 15.999 > 2 27 O 0.88888888888889 0.77777777777778 0.18702937798761 15.999 > 2 28 O 0.22222222222222 0.11111111111111 0.68702937798761 15.999 > 2 29 O 0.55555555555556 0.11111111111111 0.68702937798761 15.999 > 2 30 O 0.88888888888889 0.11111111111111 0.68702937798761 15.999 > 2 31 O 0.22222222222222 0.44444444444444 0.68702937798761 15.999 > 2 32 O 0.55555555555556 0.44444444444444 0.68702937798761 15.999 > 2 33 O 0.88888888888889 0.44444444444444 0.68702937798761 15.999 > 2 34 O 0.22222222222222 0.77777777777778 0.68702937798761 15.999 > 2 35 O 0.55555555555556 0.77777777777778 0.68702937798761 15.999 > 2 36 O 0.88888888888889 0.77777777777778 0.68702937798761 15.999 > 2 *37 Se 0.00000000000000 0.00000000000000 0.00000000000000 78.960 > 3 38 Se 0.33333333333333 0.00000000000000 0.00000000000000 78.960 > 3 39 Se 0.66666666666667 0.00000000000000 0.00000000000000 78.960 > 3 40 Se 0.00000000000000 0.33333333333333 0.00000000000000 78.960 > 3 41 Se 0.33333333333333 0.33333333333333 0.00000000000000 78.960 > 3 42 Se 0.66666666666667 0.33333333333333 0.00000000000000 78.960 > 3 43 Se 0.00000000000000 0.66666666666667 0.00000000000000 78.960 > 3 44 Se 0.33333333333333 0.66666666666667 0.00000000000000 78.960 > 3 45 Se 0.66666666666667 0.66666666666667 0.00000000000000 78.960 > 3 46 Se 0.00000000000000 0.00000000000000 0.50000000000000 78.960 > 3 47 Se 0.33333333333333 0.00000000000000 0.50000000000000 78.960 > 3 48 Se 0.66666666666667 0.00000000000000 0.50000000000000 78.960 > 3 49 Se 0.00000000000000 0.33333333333333 0.50000000000000 78.960 > 3 50 Se 0.33333333333333 0.33333333333333 0.50000000000000 78.960 > 3 51 Se 0.66666666666667 0.33333333333333 0.50000000000000 78.960 > 3 52 Se 0.00000000000000 0.66666666666667 0.50000000000000 78.960 > 3 53 Se 0.33333333333333 0.66666666666667 0.50000000000000 78.960 > 3 54 Se 0.66666666666667 0.66666666666667 0.50000000000000 78.960 > 3 *55 Sm 0.11111111111111 0.22222222222222 0.14449789079487 150.360 > 4 56 Sm 0.44444444444444 0.22222222222222 0.14449789079487 150.360 > 4 57 Sm 0.77777777777778 0.22222222222222 0.14449789079487 150.360 > 4 58 Sm 0.11111111111111 0.55555555555556 0.14449789079487 150.360 > 4 59 Sm 0.44444444444444 0.55555555555556 0.14449789079487 150.360 > 4 60 Sm 0.77777777777778 0.55555555555556 0.14449789079487 150.360 > 4 61 Sm 0.11111111111111 0.88888888888889 0.14449789079487 150.360 > 4 62 Sm 0.44444444444444 0.88888888888889 0.14449789079487 150.360 > 4 63 Sm 0.77777777777778 0.88888888888889 0.14449789079487 150.360 > 4 64 Sm 0.11111111111111 0.22222222222222 0.64449789079487 150.360 > 4 65 Sm 0.44444444444444 0.22222222222222 0.64449789079487 150.360 > 4 66 Sm 0.77777777777778 0.22222222222222 0.64449789079487 150.360 > 4 67 Sm 0.11111111111111 0.55555555555556 0.64449789079487 150.360 > 4 68 Sm 0.44444444444444 0.55555555555556 0.64449789079487 150.360 > 4 69 Sm 0.77777777777778 0.55555555555556 0.64449789079487 150.360 > 4 70 Sm 0.11111111111111 0.88888888888889 0.64449789079487 150.360 > 4 71 Sm 0.44444444444444 0.88888888888889 0.64449789079487 150.360 > 4 72 Sm 0.77777777777778 0.88888888888889 0.64449789079487 150.360 > 4 73 Sm 0.22222222222222 0.11111111111111 0.35550210920513 150.360 > 5 74 Sm 0.55555555555556 0.11111111111111 0.35550210920513 150.360 > 5 75 Sm 0.88888888888889 0.11111111111111 0.35550210920513 150.360 > 5 76 Sm 0.22222222222222 0.44444444444444 0.35550210920513 150.360 > 5 77 Sm 0.55555555555556 0.44444444444444 0.35550210920513 150.360 > 5 78 Sm 0.88888888888889 0.44444444444444 0.35550210920513 150.360 > 5 79 Sm 0.22222222222222 0.77777777777778 0.35550210920513 150.360 > 5 80 Sm 0.55555555555556 0.77777777777778 0.35550210920513 150.360 > 5 81 Sm 0.88888888888889 0.77777777777778 0.35550210920513 150.360 > 5 82 Sm 0.22222222222222 0.11111111111111 0.85550210920513 150.360 > 5 83 Sm 0.55555555555556 0.11111111111111 0.85550210920513 150.360 > 5 84 Sm 0.88888888888889 0.11111111111111 0.85550210920513 150.360 > 5 85 Sm 0.22222222222222 0.44444444444444 0.85550210920513 150.360 > 5 86 Sm 0.55555555555556 0.44444444444444 0.85550210920513 150.360 > 5 87 Sm 0.88888888888889 0.44444444444444 0.85550210920513 150.360 > 5 88 Sm 0.22222222222222 0.77777777777778 0.85550210920513 150.360 > 5 89 Sm 0.55555555555556 0.77777777777778 0.85550210920513 150.360 > 5 90 Sm 0.88888888888889 0.77777777777778 0.85550210920513 150.360 > 5 ---------------------------------------------------------------------------- NAC parameters were read from "phonopy_mlp_eval_fc2_dataset.yaml.xz". --------------------------- Dielectric constant ---------------------------- 5.8314539 -0.0000000 0.0000000 0.0000000 5.8314539 0.0000000 0.0000000 0.0000000 5.7447093 -------------------------- Born effective charges -------------------------- 1 O -2.7435912 0.0000000 0.0000000 0.0000000 -2.7435912 0.0000000 0.0000000 0.0000000 -2.9701394 2 O -2.7435912 0.0000000 0.0000000 0.0000000 -2.7435912 0.0000000 0.0000000 0.0000000 -2.9701394 3 Se -2.1161808 0.0000000 0.0000000 0.0000000 -2.1161808 0.0000000 0.0000000 0.0000000 -2.3354448 4 Sm 3.8016816 -0.0000000 0.0000000 0.0000000 3.8016816 0.0000000 0.0000000 0.0000000 4.1378619 5 Sm 3.8016816 -0.0000000 0.0000000 0.0000000 3.8016816 0.0000000 0.0000000 0.0000000 4.1378619 ---------------------------------------------------------------------------- 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: 270/270 Permutation basis: 2400/2400 Construct permutation basis matrix. Finding block diagonal structure in projector. Using scipy connected_components. Rank of projector: 224 Number of blocks in projector: 172 Finding block diagonal structure in projector. Using scipy connected_components. Number of blocks in projector (Sum rule): 3 --- Eigsh_solver_block: 1 / 3 --- Block_size: 102 Use standard eigh solver. --- Eigsh_solver_block: 2 / 3 --- Block_size: 66 Use standard eigh solver. --- Eigsh_solver_block: 3 / 3 --- Block_size: 56 Use standard eigh solver. Tree of FC basis block matrices: - (224, 218), data: False |-- (56, 53), data: True |-- (66, 66), data: True |-- (102, 99), data: True ----- Solver_atoms: 1 -- 90 / 90 Time (Solver_compr_matrix_reshape): 0.005 Solver_block: 80 / 80 - Time: 0.107 Solver: Calculate X.T @ X and X.T @ y (disp @ compr @ eigvecs).T @ (disp @ compr @ eigvecs): 0.112 --------------------------------- Symfc end -------------------------------- Max drift of force constants: 0.00000000 (xx) 0.00000000 (xx) Permutation basis: 270/270 Permutation basis: 2400/2400 Construct permutation basis matrix. Finding block diagonal structure in projector. Using scipy connected_components. Rank of projector: 224 Number of blocks in projector: 172 Finding block diagonal structure in projector. Using scipy connected_components. Number of blocks in projector (Sum rule): 3 --- Eigsh_solver_block: 1 / 3 --- Block_size: 102 Use standard eigh solver. --- Eigsh_solver_block: 2 / 3 --- Block_size: 66 Use standard eigh solver. --- Eigsh_solver_block: 3 / 3 --- Block_size: 56 Use standard eigh solver. Tree of FC basis block matrices: - (224, 218), data: False |-- (56, 53), data: True |-- (66, 66), data: True |-- (102, 99), data: True Max drift after symmetrization by symfc projector: 0.00000000 (xx) 0.00000000 (xx) Force constants are written into "force_constants.hdf5". ---------------------------------------------------------------------------- One of the following run modes may be specified for phonon calculations. - Mesh sampling (MESH, --mesh) - Q-points (QPOINTS, --qpoints) - Band structure (BAND, --band) - Animation (ANIME, --anime) - Modulation (MODULATION, --modulation) - Characters of Irreps (IRREPS, --irreps) - Create displacements (CREATE_DISPLACEMENTS, -d) ---------------------------------------------------------------------------- Summary of calculation was written in "phonopy.yaml". -------------------------[time 2026-01-08 00:22:07]------------------------- _ ___ _ __ __| | / _ \ '_ \ / _` | | __/ | | | (_| | \___|_| |_|\__,_| ---------------------------- ------ calculate fc3 ------- ---------------------------- _ _____ _ __ | |__ ___ _ __ ___|___ / _ __ _ _ | '_ \| '_ \ / _ \| '_ \ / _ \ |_ \| '_ \| | | | | |_) | | | | (_) | | | | (_) |__) | |_) | |_| | | .__/|_| |_|\___/|_| |_|\___/____/| .__/ \__, | |_| |_| |___/ 3.23.0 -------------------------[time 2026-01-08 00:22:07]------------------------- Compiled with OpenMP support (max 128 threads). Running in phono3py.load mode. Python version 3.14.2 Spglib version 2.6.1 ----------------------------- General settings ----------------------------- Run mode: force constants HDF5 data compression filter: gzip Crystal structure was read from "phono3py_mlp_eval_fc3_disp.yaml.xz". Supercell (dim): [3 3 2] Primitive matrix: [ 1. -0. 0.] [0. 1. 0.] [0. 0. 1.] Spacegroup: P-3m1 (164) ------------------------------ primitive cell ------------------------------ Lattice vectors: a 3.902605831363772 0.000000000000000 0.000000000000000 b -1.951302915681886 3.379755790918316 0.000000000000000 c 0.000000000000000 0.000000000000000 6.886322810000000 Atomic positions (fractional): 1 O 0.33333333333333 0.66666666666667 0.62594124402477 15.999 2 O 0.66666666666667 0.33333333333333 0.37405875597523 15.999 3 Se 0.00000000000000 0.00000000000000 0.00000000000000 78.960 4 Sm 0.33333333333333 0.66666666666667 0.28899578158974 150.360 5 Sm 0.66666666666667 0.33333333333333 0.71100421841026 150.360 -------------------------------- supercell --------------------------------- Lattice vectors: a 11.707817494091316 0.000000000000000 0.000000000000000 b -5.853908747045658 10.139267372754947 0.000000000000000 c 0.000000000000000 0.000000000000000 13.772645620000000 Atomic positions (fractional): 1 O 0.11111111111111 0.22222222222222 0.31297062201239 15.999 > 1 2 O 0.44444444444444 0.22222222222222 0.31297062201239 15.999 > 1 3 O 0.77777777777778 0.22222222222222 0.31297062201239 15.999 > 1 4 O 0.11111111111111 0.55555555555556 0.31297062201239 15.999 > 1 5 O 0.44444444444444 0.55555555555556 0.31297062201239 15.999 > 1 6 O 0.77777777777778 0.55555555555556 0.31297062201239 15.999 > 1 7 O 0.11111111111111 0.88888888888889 0.31297062201239 15.999 > 1 8 O 0.44444444444444 0.88888888888889 0.31297062201239 15.999 > 1 9 O 0.77777777777778 0.88888888888889 0.31297062201239 15.999 > 1 10 O 0.11111111111111 0.22222222222222 0.81297062201239 15.999 > 1 11 O 0.44444444444444 0.22222222222222 0.81297062201239 15.999 > 1 12 O 0.77777777777778 0.22222222222222 0.81297062201239 15.999 > 1 13 O 0.11111111111111 0.55555555555556 0.81297062201239 15.999 > 1 14 O 0.44444444444444 0.55555555555556 0.81297062201239 15.999 > 1 15 O 0.77777777777778 0.55555555555556 0.81297062201239 15.999 > 1 16 O 0.11111111111111 0.88888888888889 0.81297062201239 15.999 > 1 17 O 0.44444444444444 0.88888888888889 0.81297062201239 15.999 > 1 18 O 0.77777777777778 0.88888888888889 0.81297062201239 15.999 > 1 19 O 0.22222222222222 0.11111111111111 0.18702937798761 15.999 > 19 20 O 0.55555555555556 0.11111111111111 0.18702937798761 15.999 > 19 21 O 0.88888888888889 0.11111111111111 0.18702937798761 15.999 > 19 22 O 0.22222222222222 0.44444444444444 0.18702937798761 15.999 > 19 23 O 0.55555555555556 0.44444444444444 0.18702937798761 15.999 > 19 24 O 0.88888888888889 0.44444444444444 0.18702937798761 15.999 > 19 25 O 0.22222222222222 0.77777777777778 0.18702937798761 15.999 > 19 26 O 0.55555555555556 0.77777777777778 0.18702937798761 15.999 > 19 27 O 0.88888888888889 0.77777777777778 0.18702937798761 15.999 > 19 28 O 0.22222222222222 0.11111111111111 0.68702937798761 15.999 > 19 29 O 0.55555555555556 0.11111111111111 0.68702937798761 15.999 > 19 30 O 0.88888888888889 0.11111111111111 0.68702937798761 15.999 > 19 31 O 0.22222222222222 0.44444444444444 0.68702937798761 15.999 > 19 32 O 0.55555555555556 0.44444444444444 0.68702937798761 15.999 > 19 33 O 0.88888888888889 0.44444444444444 0.68702937798761 15.999 > 19 34 O 0.22222222222222 0.77777777777778 0.68702937798761 15.999 > 19 35 O 0.55555555555556 0.77777777777778 0.68702937798761 15.999 > 19 36 O 0.88888888888889 0.77777777777778 0.68702937798761 15.999 > 19 37 Se 0.00000000000000 0.00000000000000 0.00000000000000 78.960 > 37 38 Se 0.33333333333333 0.00000000000000 0.00000000000000 78.960 > 37 39 Se 0.66666666666667 0.00000000000000 0.00000000000000 78.960 > 37 40 Se 0.00000000000000 0.33333333333333 0.00000000000000 78.960 > 37 41 Se 0.33333333333333 0.33333333333333 0.00000000000000 78.960 > 37 42 Se 0.66666666666667 0.33333333333333 0.00000000000000 78.960 > 37 43 Se 0.00000000000000 0.66666666666667 0.00000000000000 78.960 > 37 44 Se 0.33333333333333 0.66666666666667 0.00000000000000 78.960 > 37 45 Se 0.66666666666667 0.66666666666667 0.00000000000000 78.960 > 37 46 Se 0.00000000000000 0.00000000000000 0.50000000000000 78.960 > 37 47 Se 0.33333333333333 0.00000000000000 0.50000000000000 78.960 > 37 48 Se 0.66666666666667 0.00000000000000 0.50000000000000 78.960 > 37 49 Se 0.00000000000000 0.33333333333333 0.50000000000000 78.960 > 37 50 Se 0.33333333333333 0.33333333333333 0.50000000000000 78.960 > 37 51 Se 0.66666666666667 0.33333333333333 0.50000000000000 78.960 > 37 52 Se 0.00000000000000 0.66666666666667 0.50000000000000 78.960 > 37 53 Se 0.33333333333333 0.66666666666667 0.50000000000000 78.960 > 37 54 Se 0.66666666666667 0.66666666666667 0.50000000000000 78.960 > 37 55 Sm 0.11111111111111 0.22222222222222 0.14449789079487 150.360 > 55 56 Sm 0.44444444444444 0.22222222222222 0.14449789079487 150.360 > 55 57 Sm 0.77777777777778 0.22222222222222 0.14449789079487 150.360 > 55 58 Sm 0.11111111111111 0.55555555555556 0.14449789079487 150.360 > 55 59 Sm 0.44444444444444 0.55555555555556 0.14449789079487 150.360 > 55 60 Sm 0.77777777777778 0.55555555555556 0.14449789079487 150.360 > 55 61 Sm 0.11111111111111 0.88888888888889 0.14449789079487 150.360 > 55 62 Sm 0.44444444444444 0.88888888888889 0.14449789079487 150.360 > 55 63 Sm 0.77777777777778 0.88888888888889 0.14449789079487 150.360 > 55 64 Sm 0.11111111111111 0.22222222222222 0.64449789079487 150.360 > 55 65 Sm 0.44444444444444 0.22222222222222 0.64449789079487 150.360 > 55 66 Sm 0.77777777777778 0.22222222222222 0.64449789079487 150.360 > 55 67 Sm 0.11111111111111 0.55555555555556 0.64449789079487 150.360 > 55 68 Sm 0.44444444444444 0.55555555555556 0.64449789079487 150.360 > 55 69 Sm 0.77777777777778 0.55555555555556 0.64449789079487 150.360 > 55 70 Sm 0.11111111111111 0.88888888888889 0.64449789079487 150.360 > 55 71 Sm 0.44444444444444 0.88888888888889 0.64449789079487 150.360 > 55 72 Sm 0.77777777777778 0.88888888888889 0.64449789079487 150.360 > 55 73 Sm 0.22222222222222 0.11111111111111 0.35550210920513 150.360 > 73 74 Sm 0.55555555555556 0.11111111111111 0.35550210920513 150.360 > 73 75 Sm 0.88888888888889 0.11111111111111 0.35550210920513 150.360 > 73 76 Sm 0.22222222222222 0.44444444444444 0.35550210920513 150.360 > 73 77 Sm 0.55555555555556 0.44444444444444 0.35550210920513 150.360 > 73 78 Sm 0.88888888888889 0.44444444444444 0.35550210920513 150.360 > 73 79 Sm 0.22222222222222 0.77777777777778 0.35550210920513 150.360 > 73 80 Sm 0.55555555555556 0.77777777777778 0.35550210920513 150.360 > 73 81 Sm 0.88888888888889 0.77777777777778 0.35550210920513 150.360 > 73 82 Sm 0.22222222222222 0.11111111111111 0.85550210920513 150.360 > 73 83 Sm 0.55555555555556 0.11111111111111 0.85550210920513 150.360 > 73 84 Sm 0.88888888888889 0.11111111111111 0.85550210920513 150.360 > 73 85 Sm 0.22222222222222 0.44444444444444 0.85550210920513 150.360 > 73 86 Sm 0.55555555555556 0.44444444444444 0.85550210920513 150.360 > 73 87 Sm 0.88888888888889 0.44444444444444 0.85550210920513 150.360 > 73 88 Sm 0.22222222222222 0.77777777777778 0.85550210920513 150.360 > 73 89 Sm 0.55555555555556 0.77777777777778 0.85550210920513 150.360 > 73 90 Sm 0.88888888888889 0.77777777777778 0.85550210920513 150.360 > 73 ---------------------------------------------------------------------------- NAC parameters were read from "phono3py_mlp_eval_fc3_disp.yaml.xz". --------------------------- Dielectric constant ---------------------------- 5.8314539 -0.0000000 0.0000000 0.0000000 5.8314539 0.0000000 0.0000000 0.0000000 5.7447093 -------------------------- Born effective charges -------------------------- 1 O -2.7435912 0.0000000 0.0000000 0.0000000 -2.7435912 0.0000000 0.0000000 0.0000000 -2.9701394 2 O -2.7435912 0.0000000 0.0000000 0.0000000 -2.7435912 0.0000000 0.0000000 0.0000000 -2.9701394 3 Se -2.1161808 0.0000000 0.0000000 0.0000000 -2.1161808 0.0000000 0.0000000 0.0000000 -2.3354448 4 Sm 3.8016816 -0.0000000 0.0000000 0.0000000 3.8016816 0.0000000 0.0000000 0.0000000 4.1378619 5 Sm 3.8016816 -0.0000000 0.0000000 0.0000000 3.8016816 0.0000000 0.0000000 0.0000000 4.1378619 ---------------------------------------------------------------------------- Sets of supercell forces were read from "FORCES_FC3.xz". Displacement dataset for fc3 was read from "phono3py_mlp_eval_fc3_disp.yaml.xz". ----------------------------- Force constants ------------------------------ Computing fc3[ 1, x, x ] using numpy.linalg.pinv. Displacements (in Angstrom): [ 0.0100 0.0000 0.0000] [-0.0100 0.0000 0.0000] [ 0.0000 0.0000 0.0100] [ 0.0000 0.0000 -0.0100] Computing fc3[ 37, x, x ] using numpy.linalg.pinv. Displacements (in Angstrom): [ 0.0100 0.0000 0.0000] [-0.0100 0.0000 0.0000] [ 0.0000 0.0000 0.0100] [ 0.0000 0.0000 -0.0100] Computing fc3[ 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] 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 00:22:11]------------------------- _ ___ _ __ __| | / _ \ '_ \ / _` | | __/ | | | (_| | \___|_| |_|\__,_| ---------------------------- ------ calculate LTC ------- ---------------------------- _ _____ _ __ | |__ ___ _ __ ___|___ / _ __ _ _ | '_ \| '_ \ / _ \| '_ \ / _ \ |_ \| '_ \| | | | | |_) | | | | (_) | | | | (_) |__) | |_) | |_| | | .__/|_| |_|\___/|_| |_|\___/____/| .__/ \__, | |_| |_| |___/ 3.23.0 -------------------------[time 2026-01-08 00:22:11]------------------------- Compiled with OpenMP support (max 128 threads). Running in phono3py.load mode. Python version 3.14.2 Spglib version 2.6.1 ----------------------------- General settings ----------------------------- Run mode: conductivity-RTA HDF5 data compression filter: gzip Crystal structure was read from "phono3py.yaml". Supercell (dim): [3 3 2] Primitive matrix: [ 1. -0. 0.] [0. 1. 0.] [0. 0. 1.] Spacegroup: P-3m1 (164) ------------------------------ primitive cell ------------------------------ Lattice vectors: a 3.902605831363772 0.000000000000000 0.000000000000000 b -1.951302915681886 3.379755790918316 0.000000000000000 c 0.000000000000000 0.000000000000000 6.886322810000000 Atomic positions (fractional): 1 O 0.33333333333333 0.66666666666667 0.62594124402477 15.999 2 O 0.66666666666667 0.33333333333333 0.37405875597523 15.999 3 Se 0.00000000000000 0.00000000000000 0.00000000000000 78.960 4 Sm 0.33333333333333 0.66666666666667 0.28899578158974 150.360 5 Sm 0.66666666666667 0.33333333333333 0.71100421841026 150.360 -------------------------------- supercell --------------------------------- Lattice vectors: a 11.707817494091316 0.000000000000000 0.000000000000000 b -5.853908747045658 10.139267372754947 0.000000000000000 c 0.000000000000000 0.000000000000000 13.772645620000000 Atomic positions (fractional): 1 O 0.11111111111111 0.22222222222222 0.31297062201239 15.999 > 1 2 O 0.44444444444444 0.22222222222222 0.31297062201239 15.999 > 1 3 O 0.77777777777778 0.22222222222222 0.31297062201239 15.999 > 1 4 O 0.11111111111111 0.55555555555556 0.31297062201239 15.999 > 1 5 O 0.44444444444444 0.55555555555556 0.31297062201239 15.999 > 1 6 O 0.77777777777778 0.55555555555556 0.31297062201239 15.999 > 1 7 O 0.11111111111111 0.88888888888889 0.31297062201239 15.999 > 1 8 O 0.44444444444444 0.88888888888889 0.31297062201239 15.999 > 1 9 O 0.77777777777778 0.88888888888889 0.31297062201239 15.999 > 1 10 O 0.11111111111111 0.22222222222222 0.81297062201239 15.999 > 1 11 O 0.44444444444444 0.22222222222222 0.81297062201239 15.999 > 1 12 O 0.77777777777778 0.22222222222222 0.81297062201239 15.999 > 1 13 O 0.11111111111111 0.55555555555556 0.81297062201239 15.999 > 1 14 O 0.44444444444444 0.55555555555556 0.81297062201239 15.999 > 1 15 O 0.77777777777778 0.55555555555556 0.81297062201239 15.999 > 1 16 O 0.11111111111111 0.88888888888889 0.81297062201239 15.999 > 1 17 O 0.44444444444444 0.88888888888889 0.81297062201239 15.999 > 1 18 O 0.77777777777778 0.88888888888889 0.81297062201239 15.999 > 1 19 O 0.22222222222222 0.11111111111111 0.18702937798761 15.999 > 19 20 O 0.55555555555556 0.11111111111111 0.18702937798761 15.999 > 19 21 O 0.88888888888889 0.11111111111111 0.18702937798761 15.999 > 19 22 O 0.22222222222222 0.44444444444444 0.18702937798761 15.999 > 19 23 O 0.55555555555556 0.44444444444444 0.18702937798761 15.999 > 19 24 O 0.88888888888889 0.44444444444444 0.18702937798761 15.999 > 19 25 O 0.22222222222222 0.77777777777778 0.18702937798761 15.999 > 19 26 O 0.55555555555556 0.77777777777778 0.18702937798761 15.999 > 19 27 O 0.88888888888889 0.77777777777778 0.18702937798761 15.999 > 19 28 O 0.22222222222222 0.11111111111111 0.68702937798761 15.999 > 19 29 O 0.55555555555556 0.11111111111111 0.68702937798761 15.999 > 19 30 O 0.88888888888889 0.11111111111111 0.68702937798761 15.999 > 19 31 O 0.22222222222222 0.44444444444444 0.68702937798761 15.999 > 19 32 O 0.55555555555556 0.44444444444444 0.68702937798761 15.999 > 19 33 O 0.88888888888889 0.44444444444444 0.68702937798761 15.999 > 19 34 O 0.22222222222222 0.77777777777778 0.68702937798761 15.999 > 19 35 O 0.55555555555556 0.77777777777778 0.68702937798761 15.999 > 19 36 O 0.88888888888889 0.77777777777778 0.68702937798761 15.999 > 19 37 Se 0.00000000000000 0.00000000000000 0.00000000000000 78.960 > 37 38 Se 0.33333333333333 0.00000000000000 0.00000000000000 78.960 > 37 39 Se 0.66666666666667 0.00000000000000 0.00000000000000 78.960 > 37 40 Se 0.00000000000000 0.33333333333333 0.00000000000000 78.960 > 37 41 Se 0.33333333333333 0.33333333333333 0.00000000000000 78.960 > 37 42 Se 0.66666666666667 0.33333333333333 0.00000000000000 78.960 > 37 43 Se 0.00000000000000 0.66666666666667 0.00000000000000 78.960 > 37 44 Se 0.33333333333333 0.66666666666667 0.00000000000000 78.960 > 37 45 Se 0.66666666666667 0.66666666666667 0.00000000000000 78.960 > 37 46 Se 0.00000000000000 0.00000000000000 0.50000000000000 78.960 > 37 47 Se 0.33333333333333 0.00000000000000 0.50000000000000 78.960 > 37 48 Se 0.66666666666667 0.00000000000000 0.50000000000000 78.960 > 37 49 Se 0.00000000000000 0.33333333333333 0.50000000000000 78.960 > 37 50 Se 0.33333333333333 0.33333333333333 0.50000000000000 78.960 > 37 51 Se 0.66666666666667 0.33333333333333 0.50000000000000 78.960 > 37 52 Se 0.00000000000000 0.66666666666667 0.50000000000000 78.960 > 37 53 Se 0.33333333333333 0.66666666666667 0.50000000000000 78.960 > 37 54 Se 0.66666666666667 0.66666666666667 0.50000000000000 78.960 > 37 55 Sm 0.11111111111111 0.22222222222222 0.14449789079487 150.360 > 55 56 Sm 0.44444444444444 0.22222222222222 0.14449789079487 150.360 > 55 57 Sm 0.77777777777778 0.22222222222222 0.14449789079487 150.360 > 55 58 Sm 0.11111111111111 0.55555555555556 0.14449789079487 150.360 > 55 59 Sm 0.44444444444444 0.55555555555556 0.14449789079487 150.360 > 55 60 Sm 0.77777777777778 0.55555555555556 0.14449789079487 150.360 > 55 61 Sm 0.11111111111111 0.88888888888889 0.14449789079487 150.360 > 55 62 Sm 0.44444444444444 0.88888888888889 0.14449789079487 150.360 > 55 63 Sm 0.77777777777778 0.88888888888889 0.14449789079487 150.360 > 55 64 Sm 0.11111111111111 0.22222222222222 0.64449789079487 150.360 > 55 65 Sm 0.44444444444444 0.22222222222222 0.64449789079487 150.360 > 55 66 Sm 0.77777777777778 0.22222222222222 0.64449789079487 150.360 > 55 67 Sm 0.11111111111111 0.55555555555556 0.64449789079487 150.360 > 55 68 Sm 0.44444444444444 0.55555555555556 0.64449789079487 150.360 > 55 69 Sm 0.77777777777778 0.55555555555556 0.64449789079487 150.360 > 55 70 Sm 0.11111111111111 0.88888888888889 0.64449789079487 150.360 > 55 71 Sm 0.44444444444444 0.88888888888889 0.64449789079487 150.360 > 55 72 Sm 0.77777777777778 0.88888888888889 0.64449789079487 150.360 > 55 73 Sm 0.22222222222222 0.11111111111111 0.35550210920513 150.360 > 73 74 Sm 0.55555555555556 0.11111111111111 0.35550210920513 150.360 > 73 75 Sm 0.88888888888889 0.11111111111111 0.35550210920513 150.360 > 73 76 Sm 0.22222222222222 0.44444444444444 0.35550210920513 150.360 > 73 77 Sm 0.55555555555556 0.44444444444444 0.35550210920513 150.360 > 73 78 Sm 0.88888888888889 0.44444444444444 0.35550210920513 150.360 > 73 79 Sm 0.22222222222222 0.77777777777778 0.35550210920513 150.360 > 73 80 Sm 0.55555555555556 0.77777777777778 0.35550210920513 150.360 > 73 81 Sm 0.88888888888889 0.77777777777778 0.35550210920513 150.360 > 73 82 Sm 0.22222222222222 0.11111111111111 0.85550210920513 150.360 > 73 83 Sm 0.55555555555556 0.11111111111111 0.85550210920513 150.360 > 73 84 Sm 0.88888888888889 0.11111111111111 0.85550210920513 150.360 > 73 85 Sm 0.22222222222222 0.44444444444444 0.85550210920513 150.360 > 73 86 Sm 0.55555555555556 0.44444444444444 0.85550210920513 150.360 > 73 87 Sm 0.88888888888889 0.44444444444444 0.85550210920513 150.360 > 73 88 Sm 0.22222222222222 0.77777777777778 0.85550210920513 150.360 > 73 89 Sm 0.55555555555556 0.77777777777778 0.85550210920513 150.360 > 73 90 Sm 0.88888888888889 0.77777777777778 0.85550210920513 150.360 > 73 ---------------------------------------------------------------------------- NAC parameters were read from "phono3py.yaml". --------------------------- Dielectric constant ---------------------------- 5.8314539 -0.0000000 0.0000000 0.0000000 5.8314539 0.0000000 0.0000000 0.0000000 5.7447093 -------------------------- Born effective charges -------------------------- 1 O -2.7435912 0.0000000 0.0000000 0.0000000 -2.7435912 0.0000000 0.0000000 0.0000000 -2.9701394 2 O -2.7435912 0.0000000 0.0000000 0.0000000 -2.7435912 0.0000000 0.0000000 0.0000000 -2.9701394 3 Se -2.1161808 0.0000000 0.0000000 0.0000000 -2.1161808 0.0000000 0.0000000 0.0000000 -2.3354448 4 Sm 3.8016816 -0.0000000 0.0000000 0.0000000 3.8016816 0.0000000 0.0000000 0.0000000 4.1378619 5 Sm 3.8016816 -0.0000000 0.0000000 0.0000000 3.8016816 0.0000000 0.0000000 0.0000000 4.1378619 ---------------------------------------------------------------------------- fc3 was read from "fc3.hdf5". fc2 was read from "fc2.hdf5". ----------------------------- Force constants ------------------------------ Max drift of fc3: 0.00000000 (zzz) 0.00000000 (zzz) 0.00000000 (zzz) Max drift of fc2: 0.00000000 (xx) 0.00000000 (xx) --------------------------- Calculation settings --------------------------- Non-analytical term correction (NAC): True NAC unit conversion factor: 14.39965 BZ integration: Tetrahedron-method Temperature: 0.0 10.0 20.0 30.0 40.0 ... 1000.0 Cutoff frequency: 0.01 Frequency conversion factor to THz: 15.63330 Length for sampling mesh generation: 50.00 Generating grid system ... [ 15 15 7 ] fc3-r2q-transformation over three atoms: True --------------------------- Phonon calculations ---------------------------- Use NAC by Gonze et al. (no real space sum in current implementation) PRB 50, 13035(R) (1994), PRB 55, 10355 (1997) G-cutoff distance: 0.92, Number of G-points: 313, Lambda: 0.23 Running harmonic phonon calculations... -------------------- Lattice thermal conductivity (RTA) -------------------- ======================= Grid point 0 (1/165) ======================= q-point: ( 0.00 0.00 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 4.63e-04 3.35e-04 3.35e-04 Number of triplets: 165 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 3.171 ( 0.000 0.000 0.000) 0.000 3.171 ( 0.000 0.000 0.000) 0.000 4.072 ( 0.000 0.000 0.000) 0.000 4.072 ( 0.000 0.000 0.000) 0.000 5.250 ( 0.000 0.000 0.000) 0.000 5.907 ( 0.000 0.000 0.000) 0.000 10.327 ( 0.000 0.000 0.000) 0.000 10.327 ( 0.000 0.000 0.000) 0.000 12.220 ( 0.000 0.000 0.000) 0.000 12.220 ( 0.000 0.000 0.000) 0.000 12.238 ( 0.000 0.000 0.000) 0.000 13.031 ( 0.000 0.000 0.000) 0.000 ======================= Grid point 1 (2/165) ======================= q-point: ( 0.07 0.00 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 4.63e-04 3.35e-04 3.35e-04 Number of triplets: 424 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.444 ( 19.768 11.413 6.007) 23.603 0.622 ( 26.934 15.550 3.756) 31.326 0.978 ( 42.615 24.604 -5.187) 49.480 3.189 ( 1.472 0.850 -2.031) 2.648 3.281 ( 9.264 5.348 1.904) 10.865 4.080 ( 0.754 0.435 0.852) 1.218 4.601 ( 0.600 0.347 -0.734) 1.009 5.227 ( -1.951 -1.126 -0.830) 2.401 5.867 ( -3.357 -1.938 -0.046) 3.877 10.303 ( -2.205 -1.273 -1.428) 2.920 11.696 ( -23.103 -13.338 5.665) 27.272 12.203 ( -1.352 -0.781 1.233) 1.990 12.719 ( 17.436 10.067 -34.909) 40.299 12.903 ( -8.271 -4.775 17.760) 20.165 14.279 ( 6.447 3.722 10.721) 13.052 ======================= Grid point 2 (3/165) ======================= q-point: ( 0.13 0.00 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 4.63e-04 3.35e-04 3.35e-04 Number of triplets: 424 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.904 ( 20.562 11.872 5.668) 24.410 1.219 ( 25.274 14.592 3.418) 29.383 1.932 ( 40.932 23.632 -4.758) 47.503 3.235 ( 2.433 1.405 -4.240) 5.086 3.567 ( 15.079 8.706 4.405) 17.961 4.109 ( 1.813 1.047 1.868) 2.806 4.613 ( 0.305 0.176 -2.473) 2.498 5.166 ( -3.280 -1.894 -1.871) 4.224 5.764 ( -5.405 -3.121 -0.281) 6.248 10.221 ( -5.221 -3.014 -2.320) 6.459 11.198 ( -20.194 -11.659 1.965) 23.400 12.168 ( -1.439 -0.831 2.024) 2.619 12.550 ( -16.452 -9.499 -19.040) 26.896 13.162 ( 15.742 9.088 0.852) 18.197 14.444 ( 7.370 4.255 15.075) 17.312 ======================= Grid point 3 (4/165) ======================= q-point: ( 0.20 0.00 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 4.63e-04 3.35e-04 3.35e-04 Number of triplets: 424 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.378 ( 20.938 12.089 5.631) 24.824 1.768 ( 22.840 13.186 3.107) 26.555 2.829 ( 37.449 21.621 -3.376) 43.374 3.293 ( 2.554 1.474 -6.586) 7.216 3.922 ( 14.760 8.522 9.008) 19.278 4.165 ( 3.138 1.812 2.935) 4.663 4.612 ( -0.149 -0.086 -8.379) 8.381 5.089 ( -3.012 -1.739 -2.357) 4.202 5.639 ( -5.089 -2.938 -0.555) 5.902 10.059 ( -9.025 -5.211 -2.317) 10.676 10.789 ( -15.541 -8.973 -0.742) 17.961 12.147 ( -18.503 -10.683 -11.839) 24.426 12.150 ( 0.126 0.073 2.058) 2.064 13.466 ( 10.892 6.288 -4.291) 13.289 14.596 ( 5.786 3.341 15.902) 17.248 ======================= Grid point 4 (5/165) ======================= q-point: ( 0.27 0.00 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 4.63e-04 3.35e-04 3.35e-04 Number of triplets: 424 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.848 ( 20.112 11.612 6.133) 24.020 2.256 ( 20.006 11.550 3.261) 23.330 3.345 ( 1.865 1.077 -8.652) 8.916 3.613 ( 30.394 17.548 0.752) 35.105 4.154 ( 3.970 2.292 12.925) 13.714 4.250 ( 4.180 2.413 3.607) 6.026 4.644 ( 3.693 2.132 -18.779) 19.258 5.060 ( 1.516 0.875 -1.165) 2.103 5.548 ( -2.709 -1.564 -0.446) 3.159 9.814 ( -12.159 -7.020 -1.609) 14.131 10.495 ( -10.262 -5.925 -2.300) 12.071 11.720 ( -18.743 -10.821 -7.264) 22.829 12.178 ( 2.262 1.306 1.483) 3.003 13.662 ( 6.546 3.779 -5.869) 9.569 14.704 ( 3.755 2.168 15.048) 15.660 ======================= Grid point 5 (6/165) ======================= q-point: ( 0.33 0.00 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 4.63e-04 3.35e-04 3.35e-04 Number of triplets: 424 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.281 ( 17.611 10.167 6.952) 21.490 2.678 ( 17.059 9.849 4.275) 20.156 3.374 ( 0.593 0.343 -9.830) 9.854 4.015 ( -2.590 -1.495 13.722) 14.044 4.286 ( 16.416 9.478 -5.468) 19.728 4.348 ( 4.268 2.464 3.475) 6.031 4.725 ( 2.106 1.216 -12.670) 12.902 5.203 ( 10.638 6.142 -4.071) 12.941 5.520 ( 0.237 0.137 0.676) 0.730 9.525 ( -12.693 -7.328 -0.800) 14.678 10.323 ( -4.798 -2.770 -2.846) 6.229 11.302 ( -17.811 -10.283 -3.660) 20.890 12.246 ( 3.422 1.976 0.801) 4.031 13.773 ( 3.367 1.944 -5.989) 7.141 14.770 ( 2.088 1.206 12.691) 12.918 ======================= Grid point 6 (7/165) ======================= q-point: ( 0.40 0.00 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 4.63e-04 3.35e-04 3.35e-04 Number of triplets: 424 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.636 ( 13.122 7.576 7.153) 16.755 3.033 ( 14.131 8.158 5.884) 17.345 3.369 ( -0.949 -0.548 -9.314) 9.378 3.842 ( -9.567 -5.523 1.898) 11.209 4.435 ( 3.175 1.833 2.496) 4.435 4.600 ( 8.910 5.144 -1.568) 10.407 4.753 ( 1.044 0.603 -4.709) 4.861 5.466 ( 10.399 6.004 -8.756) 14.862 5.556 ( 3.043 1.757 4.664) 5.839 9.263 ( -9.686 -5.592 -0.285) 11.188 10.278 ( 0.868 0.501 -2.685) 2.866 10.919 ( -15.535 -8.969 -0.978) 17.964 12.321 ( 2.948 1.702 0.333) 3.420 13.825 ( 1.393 0.804 -4.536) 4.813 14.804 ( 0.983 0.567 8.605) 8.680 ======================= Grid point 7 (8/165) ======================= q-point: ( 0.47 0.00 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 4.63e-04 3.35e-04 3.35e-04 Number of triplets: 424 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.856 ( 5.506 3.179 3.962) 7.491 3.319 ( 10.406 6.008 5.966) 13.415 3.339 ( -1.203 -0.694 -4.751) 4.950 3.621 ( -9.088 -5.247 -3.810) 11.164 4.486 ( 1.171 0.676 0.907) 1.628 4.703 ( 1.348 0.779 -0.860) 1.779 4.783 ( 1.143 0.660 -0.655) 1.474 5.582 ( 1.551 0.896 -2.219) 2.852 5.675 ( 4.282 2.472 0.642) 4.986 9.107 ( -3.635 -2.098 -0.060) 4.197 10.357 ( 5.546 3.202 -1.855) 6.667 10.611 ( -10.671 -6.161 0.688) 12.341 12.370 ( 1.147 0.662 0.084) 1.328 13.843 ( 0.345 0.199 -1.697) 1.743 14.818 ( 0.282 0.163 3.058) 3.076 ======================= Grid point 16 (9/165) ======================= q-point: ( 0.07 0.07 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 4.63e-04 3.35e-04 3.35e-04 Number of triplets: 424 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.776 ( 11.897 20.606 0.000) 23.793 1.075 ( 15.111 26.173 0.000) 30.222 1.674 ( 23.746 41.130 0.000) 47.493 3.228 ( 1.708 2.957 0.000) 3.415 3.469 ( 7.594 13.152 0.000) 15.187 4.103 ( 1.153 1.997 0.000) 2.306 4.609 ( 0.165 0.286 0.000) 0.330 5.185 ( -1.764 -3.055 0.000) 3.527 5.796 ( -2.927 -5.070 0.000) 5.854 10.253 ( -2.276 -3.942 0.000) 4.552 11.330 ( -12.214 -21.155 0.000) 24.428 12.118 ( -3.213 -5.565 0.000) 6.426 12.697 ( -7.322 -12.683 0.000) 14.645 13.073 ( 10.906 18.890 0.000) 21.812 14.386 ( 3.736 6.471 0.000) 7.472 ======================= Grid point 17 (10/165) ======================= q-point: ( 0.13 0.07 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 4.63e-04 3.35e-04 3.35e-04 Number of triplets: 788 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.214 ( 15.926 18.904 2.901) 24.888 1.594 ( 17.387 21.712 1.879) 27.879 2.508 ( 29.782 32.929 -2.240) 44.456 3.296 ( 1.588 4.628 -3.440) 5.981 3.764 ( 12.029 10.141 3.961) 16.224 4.168 ( 2.412 5.607 1.685) 6.332 4.605 ( -0.148 -1.166 -3.107) 3.321 5.114 ( -2.578 -3.114 -1.283) 4.241 5.681 ( -4.172 -4.911 -0.256) 6.449 10.139 ( -5.948 -5.420 -1.310) 8.153 10.924 ( -13.408 -15.220 0.083) 20.283 11.991 ( -1.384 -14.016 -1.781) 14.197 12.431 ( -11.970 -4.256 -4.326) 13.421 13.414 ( 8.613 15.059 -2.490) 17.526 14.513 ( 5.551 2.528 9.076) 10.935 ======================= Grid point 18 (11/165) ======================= q-point: ( 0.20 0.07 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 4.63e-04 3.35e-04 3.35e-04 Number of triplets: 788 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.677 ( 16.822 17.746 4.230) 24.816 2.084 ( 16.879 18.022 2.459) 24.814 3.301 ( 25.800 23.075 -1.596) 34.650 3.371 ( 3.469 8.124 -5.997) 10.677 4.020 ( 9.731 1.878 7.716) 12.560 4.296 ( 1.635 10.430 7.135) 12.743 4.598 ( 2.272 -1.047 -13.632) 13.859 5.053 ( -0.998 -1.739 -1.275) 2.376 5.574 ( -3.130 -3.440 -0.407) 4.669 9.940 ( -10.091 -6.957 -1.416) 12.338 10.591 ( -10.334 -10.597 -1.353) 14.863 11.756 ( -6.544 -20.081 -4.952) 21.693 12.268 ( -6.458 3.987 -0.244) 7.594 13.656 ( 4.016 12.141 -5.352) 13.863 14.619 ( 5.903 -1.044 12.702) 14.046 ======================= Grid point 19 (12/165) ======================= q-point: ( 0.27 0.07 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 4.63e-04 3.35e-04 3.35e-04 Number of triplets: 788 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.126 ( 15.757 16.001 5.441) 23.106 2.522 ( 15.255 14.871 3.102) 21.529 3.404 ( -1.046 4.438 -8.413) 9.569 3.949 ( 16.626 13.990 9.115) 23.563 4.144 ( 7.165 1.805 0.726) 7.424 4.362 ( -1.269 5.863 5.352) 8.039 4.690 ( 4.566 2.685 -16.229) 17.072 5.093 ( 6.794 2.629 -1.659) 7.471 5.516 ( -0.653 -1.605 0.107) 1.736 9.669 ( -12.514 -7.772 -0.867) 14.757 10.366 ( -5.855 -6.846 -2.302) 9.297 11.405 ( -11.156 -18.490 -4.116) 21.984 12.263 ( -0.627 5.520 0.852) 5.620 13.796 ( 0.331 9.114 -6.570) 11.240 14.695 ( 5.371 -2.995 12.947) 14.333 ======================= Grid point 20 (13/165) ======================= q-point: ( 0.33 0.07 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 4.63e-04 3.35e-04 3.35e-04 Number of triplets: 788 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.517 ( 12.793 13.307 6.564) 19.591 2.896 ( 13.050 11.868 3.993) 18.086 3.409 ( -2.328 2.528 -8.511) 9.179 3.966 ( -8.194 -1.476 6.229) 10.399 4.414 ( 3.405 4.543 3.566) 6.704 4.488 ( 11.669 9.323 -2.758) 15.189 4.747 ( 0.731 1.142 -7.382) 7.505 5.318 ( 12.652 5.119 -6.384) 15.068 5.521 ( 2.110 -0.003 2.251) 3.085 9.384 ( -11.495 -6.991 -0.341) 13.458 10.258 ( -0.641 -3.684 -2.538) 4.519 11.035 ( -12.042 -15.590 -1.917) 19.792 12.328 ( 1.023 5.880 0.601) 5.999 13.857 ( -1.562 6.041 -5.873) 8.569 14.746 ( 4.294 -3.411 10.430) 11.784 ======================= Grid point 21 (14/165) ======================= q-point: ( 0.40 0.07 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 4.63e-04 3.35e-04 3.35e-04 Number of triplets: 788 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.809 ( 7.489 9.691 6.253) 13.751 3.191 ( 9.743 6.691 2.584) 12.099 3.383 ( -2.223 1.538 -4.326) 5.101 3.790 ( -11.400 1.657 -1.774) 11.655 4.490 ( 1.027 3.782 1.891) 4.351 4.683 ( 3.658 3.327 -1.046) 5.054 4.767 ( 1.045 0.639 -2.067) 2.403 5.531 ( 5.813 0.524 -7.466) 9.476 5.597 ( 6.489 2.034 4.517) 8.164 9.166 ( -6.825 -4.325 -0.084) 8.080 10.272 ( 4.951 -1.152 -2.173) 5.529 10.703 ( -10.197 -12.090 -0.015) 15.816 12.396 ( -0.161 5.667 0.274) 5.675 13.873 ( -1.886 3.716 -3.436) 5.401 14.775 ( 3.032 -3.233 5.776) 7.280 ======================= Grid point 22 (15/165) ======================= q-point: ( 0.47 0.07 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 4.63e-04 3.35e-04 3.35e-04 Number of triplets: 424 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.931 ( -2.421 4.193 -0.000) 4.842 3.291 ( 1.622 -2.810 0.000) 3.245 3.410 ( -0.874 1.515 0.000) 1.749 3.669 ( -5.913 10.241 0.000) 11.825 4.518 ( -1.506 2.608 -0.000) 3.012 4.720 ( -0.562 0.974 -0.000) 1.124 4.785 ( 0.291 -0.504 0.000) 0.582 5.572 ( 1.052 -1.821 -0.000) 2.103 5.681 ( 1.135 -1.965 0.000) 2.269 9.084 ( 0.184 -0.319 0.000) 0.368 10.360 ( 2.422 -4.196 0.000) 4.845 10.504 ( 1.778 -3.080 -0.000) 3.556 12.424 ( -2.641 4.575 -0.000) 5.283 13.874 ( -1.678 2.906 0.000) 3.356 14.785 ( 1.962 -3.399 0.000) 3.924 ======================= Grid point 33 (16/165) ======================= q-point: ( 0.13 0.13 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 4.63e-04 3.35e-04 3.35e-04 Number of triplets: 424 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.622 ( 12.591 21.808 0.000) 25.182 2.032 ( 12.746 22.076 0.000) 25.491 3.179 ( 19.515 33.801 0.000) 39.030 3.399 ( 3.141 5.440 0.000) 6.282 3.934 ( 4.079 7.065 0.000) 8.158 4.343 ( 6.616 11.460 0.000) 13.233 4.565 ( -1.499 -2.597 0.000) 2.999 5.053 ( -1.542 -2.670 0.000) 3.084 5.584 ( -2.642 -4.577 0.000) 5.285 9.997 ( -5.292 -9.167 0.000) 10.585 10.629 ( -8.084 -14.002 0.000) 16.168 11.693 ( -9.083 -15.733 0.000) 18.167 12.355 ( -1.761 -3.050 0.000) 3.522 13.701 ( 7.547 13.072 0.000) 15.094 14.546 ( 0.563 0.975 0.000) 1.126 ======================= Grid point 34 (17/165) ======================= q-point: ( 0.20 0.13 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 4.63e-04 3.35e-04 3.35e-04 Number of triplets: 788 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.053 ( 13.463 19.760 2.011) 23.995 2.451 ( 12.620 18.733 1.208) 22.619 3.469 ( -0.036 4.888 -3.832) 6.211 3.821 ( 18.917 24.836 2.010) 31.284 4.056 ( 4.956 2.607 2.192) 6.013 4.473 ( -4.370 4.621 10.013) 11.862 4.613 ( 8.415 4.673 -14.274) 17.216 5.034 ( 1.820 0.267 -0.302) 1.864 5.512 ( -1.405 -2.662 0.002) 3.010 9.776 ( -9.349 -9.786 -0.361) 13.539 10.388 ( -6.205 -9.622 -0.888) 11.484 11.373 ( -8.540 -18.637 -1.773) 20.577 12.330 ( -0.901 2.984 0.315) 3.133 13.907 ( 1.450 12.490 -4.522) 13.362 14.563 ( 3.728 -4.273 7.149) 9.125 ======================= Grid point 35 (18/165) ======================= q-point: ( 0.27 0.13 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 4.63e-04 3.35e-04 3.35e-04 Number of triplets: 788 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.455 ( 12.045 16.778 3.881) 21.015 2.827 ( 11.210 15.728 1.825) 19.400 3.480 ( -2.558 2.026 -5.284) 6.210 4.072 ( -2.753 3.683 7.112) 8.469 4.340 ( 13.873 12.927 -0.313) 18.965 4.472 ( 0.264 6.071 1.335) 6.221 4.744 ( 2.028 2.478 -7.796) 8.428 5.160 ( 10.125 3.859 -3.451) 11.371 5.489 ( 0.885 -1.043 1.072) 1.737 9.502 ( -11.021 -9.223 -0.167) 14.371 10.234 ( -2.488 -6.324 -1.579) 6.977 11.040 ( -8.984 -18.053 -1.682) 20.235 12.379 ( 0.866 6.348 0.611) 6.436 13.994 ( -4.170 10.323 -6.965) 13.132 14.598 ( 6.536 -6.499 9.951) 13.564 ======================= Grid point 36 (19/165) ======================= q-point: ( 0.33 0.13 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 4.63e-04 3.35e-04 3.35e-04 Number of triplets: 788 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.784 ( 8.864 13.106 5.766) 16.840 3.131 ( 7.840 11.436 0.044) 13.865 3.434 ( -2.856 -0.451 -2.991) 4.160 4.012 ( -8.912 6.519 0.320) 11.047 4.521 ( 1.419 6.528 3.326) 7.463 4.641 ( 6.231 5.876 -1.125) 8.638 4.770 ( -0.172 1.127 -3.218) 3.414 5.388 ( 11.101 1.637 -7.576) 13.539 5.522 ( 3.576 0.059 4.060) 5.410 9.246 ( -8.736 -7.001 0.002) 11.195 10.182 ( 2.329 -3.914 -1.746) 4.878 10.723 ( -8.354 -15.421 -0.599) 17.549 12.466 ( 0.491 7.892 0.512) 7.924 13.989 ( -5.569 6.824 -5.384) 10.323 14.649 ( 6.321 -5.986 7.499) 11.490 ======================= Grid point 37 (20/165) ======================= q-point: ( 0.40 0.13 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 4.63e-04 3.35e-04 3.35e-04 Number of triplets: 788 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 3.003 ( 2.768 9.528 5.099) 11.156 3.252 ( -0.257 -0.485 -5.912) 5.937 3.434 ( 1.082 3.817 3.252) 5.130 3.930 ( -10.116 11.600 -1.716) 15.487 4.587 ( -1.369 6.062 1.216) 6.333 4.734 ( 1.158 1.681 -0.288) 2.061 4.773 ( 0.025 0.150 -0.747) 0.762 5.510 ( 3.944 -2.237 -3.348) 5.636 5.604 ( 5.115 -1.690 1.914) 5.717 9.091 ( -2.951 -3.280 0.018) 4.412 10.230 ( 6.456 -3.180 -1.183) 7.293 10.473 ( -4.614 -10.601 0.357) 11.567 12.532 ( -2.225 7.641 0.203) 7.961 13.961 ( -4.026 5.095 -1.930) 6.774 14.685 ( 4.457 -5.730 2.666) 7.733 ======================= Grid point 49 (21/165) ======================= q-point: ( 0.20 0.20 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 4.63e-04 3.35e-04 3.35e-04 Number of triplets: 424 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.435 ( 10.637 18.423 0.000) 21.273 2.811 ( 10.114 17.518 0.000) 20.228 3.515 ( -0.294 -0.510 0.000) 0.588 4.123 ( 2.420 4.192 0.000) 4.840 4.270 ( 11.093 19.214 0.000) 22.187 4.516 ( 1.479 2.562 0.000) 2.958 4.732 ( 2.728 4.724 0.000) 5.455 5.086 ( 3.113 5.392 0.000) 6.226 5.475 ( -0.546 -0.945 0.000) 1.092 9.555 ( -7.133 -12.355 0.000) 14.266 10.223 ( -3.946 -6.835 0.000) 7.892 11.021 ( -9.812 -16.996 0.000) 19.625 12.405 ( 2.800 4.850 0.000) 5.600 14.120 ( 4.747 8.222 0.000) 9.494 14.472 ( -2.375 -4.113 0.000) 4.750 ======================= Grid point 50 (22/165) ======================= q-point: ( 0.27 0.20 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 4.63e-04 3.35e-04 3.35e-04 Number of triplets: 788 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.765 ( 8.902 14.260 2.258) 16.962 3.131 ( 8.043 14.780 -0.335) 16.830 3.464 ( -2.662 -3.189 -0.969) 4.266 4.183 ( -2.055 6.886 0.421) 7.198 4.550 ( 5.018 8.917 2.959) 10.651 4.614 ( 3.772 7.257 -1.092) 8.251 4.784 ( 0.385 1.696 -1.888) 2.567 5.233 ( 8.083 3.378 -3.277) 9.353 5.477 ( 1.359 -0.173 1.342) 1.917 9.309 ( -7.956 -10.057 0.038) 12.823 10.126 ( -0.804 -4.411 -0.678) 4.535 10.705 ( -8.165 -15.691 -0.370) 17.692 12.517 ( 2.748 7.585 0.288) 8.073 14.184 ( -7.172 8.592 -6.409) 12.897 14.454 ( 7.597 -7.662 7.235) 12.991 ======================= Grid point 51 (23/165) ======================= q-point: ( 0.33 0.20 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 4.63e-04 3.35e-04 3.35e-04 Number of triplets: 788 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 3.016 ( 6.357 10.091 4.899) 12.894 3.301 ( -3.037 3.233 -8.587) 9.665 3.436 ( 3.284 3.486 5.371) 7.196 4.194 ( -6.471 10.728 -1.276) 12.593 4.675 ( 0.578 8.170 3.657) 8.970 4.713 ( 1.688 2.172 -1.779) 3.275 4.795 ( -0.766 1.555 -0.629) 1.844 5.389 ( 7.696 -1.007 -5.406) 9.458 5.508 ( 3.113 -1.956 3.264) 4.917 9.113 ( -4.858 -6.321 0.054) 7.973 10.112 ( 3.327 -2.889 -0.859) 4.489 10.444 ( -5.636 -12.581 0.034) 13.785 12.629 ( 0.520 8.208 0.295) 8.230 14.114 ( -7.451 5.697 -3.745) 10.100 14.523 ( 7.264 -6.500 4.331) 10.666 ======================= Grid point 52 (24/165) ======================= q-point: ( 0.40 0.20 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 4.63e-04 3.35e-04 3.35e-04 Number of triplets: 424 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 3.166 ( -3.267 5.659 -0.000) 6.534 3.223 ( 0.321 -0.557 0.000) 0.643 3.508 ( -1.796 3.111 -0.000) 3.593 4.189 ( -7.618 13.195 -0.000) 15.236 4.727 ( 1.173 -2.031 0.000) 2.345 4.729 ( -4.748 8.224 -0.000) 9.496 4.795 ( -1.009 1.748 0.000) 2.018 5.451 ( 2.095 -3.628 -0.000) 4.189 5.530 ( 3.158 -5.469 0.000) 6.316 9.037 ( 1.223 -2.119 0.000) 2.446 10.150 ( 2.594 -4.494 0.000) 5.189 10.308 ( 3.395 -5.880 -0.000) 6.790 12.677 ( -3.758 6.510 -0.000) 7.517 14.075 ( -3.731 6.463 0.000) 7.462 14.554 ( 4.272 -7.399 0.000) 8.543 ======================= Grid point 66 (25/165) ======================= q-point: ( 0.27 0.27 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 4.63e-04 3.35e-04 3.35e-04 Number of triplets: 424 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 3.008 ( 5.940 10.289 0.000) 11.881 3.381 ( -2.588 -4.483 0.000) 5.177 3.392 ( 6.298 10.908 0.000) 12.596 4.311 ( 3.292 5.701 0.000) 6.583 4.678 ( 1.250 2.165 0.000) 2.500 4.753 ( 4.757 8.240 0.000) 9.514 4.811 ( 0.574 0.994 0.000) 1.148 5.297 ( 1.928 3.339 0.000) 3.855 5.471 ( -0.492 -0.853 0.000) 0.985 9.124 ( -4.694 -8.130 0.000) 9.388 10.068 ( -0.712 -1.234 0.000) 1.425 10.428 ( -7.057 -12.223 0.000) 14.114 12.666 ( 4.028 6.977 0.000) 8.056 14.299 ( -1.939 -3.358 0.000) 3.877 14.336 ( 1.404 2.431 0.000) 2.807 ======================= Grid point 67 (26/165) ======================= q-point: ( 0.33 0.27 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 4.63e-04 3.35e-04 3.35e-04 Number of triplets: 788 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 3.173 ( 4.274 5.779 2.449) 7.594 3.287 ( -4.427 -2.006 -3.123) 5.778 3.548 ( 1.904 5.121 0.955) 5.546 4.399 ( -2.348 9.649 -0.433) 9.940 4.675 ( 0.850 -3.664 0.308) 3.773 4.823 ( -0.338 1.151 -0.343) 1.248 4.888 ( -1.243 10.301 0.776) 10.405 5.365 ( 4.496 -1.126 -2.454) 5.245 5.436 ( 0.011 -5.088 1.801) 5.397 9.009 ( -1.392 -3.864 0.011) 4.107 10.079 ( 2.336 -0.203 -0.208) 2.354 10.235 ( -2.859 -8.444 0.094) 8.915 12.769 ( 0.254 5.488 0.060) 5.494 14.214 ( -5.619 4.537 -1.307) 7.340 14.402 ( 5.420 -5.663 1.365) 7.957 ======================= Grid point 82 (27/165) ======================= q-point: ( 0.33 0.33 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 4.63e-04 3.35e-04 3.35e-04 Number of triplets: 165 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 3.248 ( -1.131 -1.959 0.000) 2.262 3.248 ( 1.131 1.959 0.000) 2.262 3.600 ( -0.000 -0.000 0.000) 0.000 4.566 ( -3.568 -6.179 0.000) 7.135 4.566 ( 3.568 6.179 0.000) 7.135 4.835 ( -0.000 -0.000 0.000) 0.000 5.018 ( -0.000 -0.000 0.000) 0.000 5.357 ( -0.532 -0.922 0.000) 1.065 5.357 ( 0.532 0.922 0.000) 1.065 8.970 ( -0.000 -0.000 0.000) 0.000 10.113 ( -1.932 -3.346 0.000) 3.864 10.113 ( 1.932 3.346 0.000) 3.864 12.826 ( -0.000 -0.000 0.000) 0.000 14.301 ( -2.294 -3.973 0.000) 4.587 14.301 ( 2.294 3.973 0.000) 4.587 ======================= Grid point 241 (28/165) ======================= q-point: ( 0.00 0.00 0.14) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 4.63e-04 3.35e-04 3.35e-04 Number of triplets: 165 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.639 ( 0.000 0.000 30.271) 30.271 0.639 ( 0.000 0.000 30.271) 30.271 1.036 ( -0.000 0.000 49.376) 49.376 3.068 ( 0.000 -0.000 -9.546) 9.546 3.068 ( -0.000 0.000 -9.546) 9.546 4.099 ( 0.000 -0.000 2.204) 2.204 4.099 ( -0.000 0.000 2.204) 2.204 5.532 ( 0.000 0.000 -27.410) 27.410 6.608 ( 0.000 -0.000 14.563) 14.563 10.367 ( 0.000 -0.000 3.655) 3.655 10.367 ( 0.000 0.000 3.655) 3.655 12.188 ( 0.000 -0.000 -2.856) 2.856 12.188 ( -0.000 0.000 -2.856) 2.856 13.025 ( -0.000 0.000 -0.585) 0.585 15.993 ( 0.000 0.000 1.075) 1.075 ======================= Grid point 242 (29/165) ======================= q-point: ( 0.07 0.00 0.14) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 4.63e-04 3.35e-04 3.35e-04 Number of triplets: 424 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.734 ( 17.068 9.854 16.599) 25.767 0.846 ( 13.062 7.541 25.894) 29.967 1.454 ( 28.048 16.194 36.195) 48.570 3.051 ( 0.035 0.020 -10.766) 10.766 3.219 ( 11.036 6.372 -8.158) 15.131 4.119 ( 1.260 0.728 2.427) 2.830 4.274 ( 10.585 6.111 -8.146) 14.688 5.389 ( -11.243 -6.491 -16.332) 20.863 6.101 ( -20.956 -12.099 24.072) 34.132 10.313 ( -3.517 -2.031 2.327) 4.681 11.071 ( 25.451 14.694 -28.242) 40.758 12.080 ( -6.944 -4.009 -6.976) 10.628 12.198 ( -0.194 -0.112 -1.679) 1.694 13.159 ( 9.665 5.580 1.618) 11.277 15.325 ( -31.858 -18.393 35.678) 51.246 ======================= Grid point 243 (30/165) ======================= q-point: ( 0.13 0.00 0.14) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 4.63e-04 3.35e-04 3.35e-04 Number of triplets: 424 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.195 ( 17.082 9.862 20.016) 28.102 1.249 ( 24.816 14.327 3.204) 28.833 2.164 ( 33.176 19.154 22.730) 44.544 3.065 ( 1.161 0.670 -11.494) 11.572 3.542 ( 16.607 9.588 -7.190) 20.480 4.159 ( 2.258 1.303 2.461) 3.585 4.458 ( 5.025 2.901 -7.123) 9.187 5.142 ( -8.659 -5.000 -6.956) 12.181 5.793 ( -9.361 -5.405 5.485) 12.121 10.205 ( -6.068 -3.503 0.885) 7.062 11.157 ( -11.437 -6.603 -3.997) 13.798 11.938 ( -6.631 -3.829 -23.455) 24.673 12.186 ( -0.647 -0.373 -0.362) 0.830 13.380 ( 9.013 5.204 8.383) 13.364 14.936 ( -5.327 -3.076 24.434) 25.196 ======================= Grid point 244 (31/165) ======================= q-point: ( 0.20 0.00 0.14) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 4.63e-04 3.35e-04 3.35e-04 Number of triplets: 424 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.608 ( 18.921 10.924 15.494) 26.784 1.801 ( 23.153 13.368 1.095) 26.758 2.932 ( 33.605 19.402 11.797) 40.557 3.098 ( 1.611 0.930 -11.647) 11.794 3.935 ( 16.857 9.732 -9.342) 21.590 4.222 ( 3.308 1.910 2.208) 4.411 4.495 ( -1.628 -0.940 -0.255) 1.897 5.019 ( -2.281 -1.317 -4.803) 5.478 5.613 ( -6.553 -3.783 -1.370) 7.689 10.033 ( -9.066 -5.234 -0.045) 10.468 10.808 ( -16.310 -9.416 3.272) 19.115 11.738 ( -10.777 -6.222 -21.792) 25.095 12.179 ( 0.248 0.143 0.556) 0.625 13.558 ( 6.529 3.770 8.238) 11.167 14.923 ( 1.875 1.082 13.715) 13.885 ======================= Grid point 245 (32/165) ======================= q-point: ( 0.27 0.00 0.14) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 4.63e-04 3.35e-04 3.35e-04 Number of triplets: 424 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.042 ( 18.810 10.860 11.869) 24.751 2.296 ( 20.339 11.743 0.913) 23.503 3.136 ( 1.656 0.956 -10.928) 11.094 3.666 ( 30.187 17.428 4.098) 35.097 4.216 ( 3.181 1.837 -20.631) 20.955 4.305 ( 3.834 2.213 1.537) 4.686 4.450 ( 1.780 1.028 13.937) 14.087 5.026 ( 2.880 1.663 -1.835) 3.798 5.512 ( -1.896 -1.095 -2.569) 3.375 9.795 ( -11.583 -6.688 -0.115) 13.376 10.477 ( -12.117 -6.996 0.953) 14.024 11.465 ( -12.884 -7.439 -14.744) 20.946 12.203 ( 1.865 1.077 0.771) 2.287 13.678 ( 4.115 2.376 5.359) 7.162 14.964 ( 1.226 0.708 9.067) 9.177 ======================= Grid point 246 (33/165) ======================= q-point: ( 0.33 0.00 0.14) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 4.63e-04 3.35e-04 3.35e-04 Number of triplets: 424 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.444 ( 15.861 9.157 7.742) 19.884 2.729 ( 17.731 10.237 0.531) 20.480 3.176 ( 2.039 1.177 -8.257) 8.587 4.071 ( -10.956 -6.326 -10.226) 16.268 4.271 ( 21.572 12.455 0.578) 24.916 4.389 ( 3.352 1.935 0.424) 3.893 4.574 ( 5.220 3.013 3.847) 7.150 5.153 ( 7.883 4.551 -0.656) 9.126 5.535 ( 3.905 2.254 1.117) 4.645 9.521 ( -12.003 -6.930 0.457) 13.867 10.270 ( -5.961 -3.441 -1.937) 7.150 11.161 ( -13.526 -7.809 -8.653) 17.855 12.260 ( 2.919 1.685 0.460) 3.401 13.754 ( 2.736 1.579 3.336) 4.594 14.967 ( -1.040 -0.601 5.697) 5.822 ======================= Grid point 247 (34/165) ======================= q-point: ( 0.40 0.00 0.14) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 4.63e-04 3.35e-04 3.35e-04 Number of triplets: 424 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.729 ( 8.285 4.783 0.044) 9.567 3.103 ( 15.038 8.682 -0.369) 17.368 3.245 ( 4.502 2.599 -0.823) 5.264 3.785 ( -13.418 -7.747 -5.103) 16.313 4.450 ( 1.791 1.034 -1.064) 2.325 4.630 ( 9.125 5.268 -4.516) 11.463 4.667 ( 4.166 2.405 3.984) 6.246 5.344 ( 7.805 4.506 -2.276) 9.295 5.674 ( 7.497 4.329 6.485) 10.816 9.273 ( -9.210 -5.318 1.166) 10.699 10.208 ( 0.476 0.275 -3.637) 3.678 10.860 ( -12.565 -7.254 -4.231) 15.113 12.325 ( 2.591 1.496 0.025) 2.991 13.811 ( 2.450 1.414 2.895) 4.047 14.918 ( -3.171 -1.831 2.026) 4.184 ======================= Grid point 248 (35/165) ======================= q-point: ( 0.47 0.00 0.14) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 4.63e-04 3.35e-04 3.35e-04 Number of triplets: 424 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.805 ( -1.148 -0.663 -7.637) 7.751 3.381 ( 6.701 3.869 7.619) 10.859 3.388 ( 5.430 3.135 -10.471) 12.205 3.499 ( -7.038 -4.064 4.618) 9.348 4.465 ( -0.472 -0.273 -2.808) 2.860 4.712 ( 2.070 1.195 -1.219) 2.683 4.783 ( 3.039 1.755 2.077) 4.078 5.475 ( 3.425 1.978 -3.393) 5.211 5.825 ( 4.633 2.675 9.292) 10.722 9.125 ( -3.435 -1.983 1.627) 4.287 10.281 ( 5.210 3.008 -5.023) 7.837 10.613 ( -8.197 -4.733 -0.498) 9.478 12.368 ( 0.963 0.556 -0.273) 1.145 13.869 ( 2.668 1.541 3.890) 4.962 14.828 ( -4.599 -2.655 -2.071) 5.701 ======================= Grid point 249 (36/165) ======================= q-point: (-0.47 0.00 0.14) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 4.63e-04 3.35e-04 3.35e-04 Number of triplets: 424 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.705 ( -7.238 -4.179 -8.696) 12.061 3.169 ( -12.471 -7.200 -9.703) 17.364 3.514 ( 4.482 2.588 10.234) 11.468 3.640 ( 6.941 4.007 1.045) 8.082 4.428 ( -2.699 -1.558 -4.526) 5.495 4.757 ( 2.092 1.208 0.795) 2.544 4.802 ( -1.319 -0.762 3.126) 3.478 5.500 ( -0.994 -0.574 -4.113) 4.271 5.848 ( -2.936 -1.695 10.853) 11.370 9.127 ( 3.656 2.111 1.705) 4.552 10.333 ( -2.097 -1.211 -4.339) 4.969 10.605 ( 9.044 5.222 0.607) 10.461 12.365 ( -1.252 -0.723 -0.379) 1.495 13.931 ( 2.628 1.517 6.047) 6.766 14.715 ( -5.216 -3.011 -6.237) 8.671 ======================= Grid point 250 (37/165) ======================= q-point: (-0.40 0.00 0.14) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 4.63e-04 3.35e-04 3.35e-04 Number of triplets: 424 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.487 ( -11.726 -6.770 -6.462) 15.003 2.883 ( -12.932 -7.466 -8.363) 17.114 3.575 ( 0.856 0.494 9.734) 9.784 3.739 ( 1.696 0.979 -5.547) 5.883 4.349 ( -4.049 -2.338 -5.565) 7.269 4.705 ( -7.518 -4.340 6.356) 10.759 4.821 ( 3.524 2.035 1.980) 4.525 5.443 ( -3.947 -2.279 -4.834) 6.644 5.703 ( -8.843 -5.105 11.703) 15.531 9.284 ( 9.759 5.634 1.528) 11.372 10.301 ( 0.542 0.313 -0.775) 0.996 10.904 ( 15.675 9.050 -1.979) 18.208 12.313 ( -3.134 -1.810 -0.396) 3.641 13.982 ( 1.671 0.965 9.447) 9.642 14.596 ( -5.164 -2.982 -10.180) 11.798 ======================= Grid point 251 (38/165) ======================= q-point: (-0.33 0.00 0.14) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 4.63e-04 3.35e-04 3.35e-04 Number of triplets: 424 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.178 ( -15.228 -8.792 -2.745) 17.796 2.566 ( -15.159 -8.752 -5.840) 18.453 3.555 ( -2.506 -1.447 6.975) 7.551 3.716 ( -3.890 -2.246 -13.369) 14.103 4.254 ( -4.033 -2.328 -5.061) 6.878 4.440 ( -15.655 -9.038 8.499) 19.975 4.913 ( 4.115 2.376 4.434) 6.499 5.291 ( -10.200 -5.889 1.742) 11.906 5.534 ( -3.787 -2.186 4.092) 5.988 9.550 ( 13.100 7.563 1.464) 15.197 10.372 ( 5.671 3.274 1.545) 6.728 11.291 ( 17.916 10.344 -4.455) 21.162 12.231 ( -3.870 -2.234 -0.549) 4.502 13.997 ( -0.619 -0.357 14.399) 14.416 14.483 ( -4.609 -2.661 -13.576) 14.582 ======================= Grid point 252 (39/165) ======================= q-point: (-0.27 0.00 0.14) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 4.63e-04 3.35e-04 3.35e-04 Number of triplets: 424 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.803 ( -17.474 -10.089 1.762) 20.254 2.182 ( -18.654 -10.770 -2.679) 21.705 3.469 ( -4.838 -2.793 2.550) 6.141 3.524 ( -14.663 -8.466 -10.556) 19.953 4.034 ( -18.047 -10.420 3.655) 21.157 4.174 ( -2.946 -1.701 -3.020) 4.548 4.953 ( -4.643 -2.681 9.246) 10.688 5.067 ( -4.100 -2.367 0.101) 4.735 5.532 ( 2.818 1.627 -1.343) 3.520 9.854 ( 12.963 7.484 1.921) 15.091 10.552 ( 9.932 5.734 2.784) 11.802 11.706 ( 18.159 10.484 -7.959) 22.428 12.149 ( -3.009 -1.737 -1.110) 3.648 13.942 ( -4.407 -2.545 19.245) 19.906 14.392 ( -3.144 -1.815 -13.647) 14.122 ======================= Grid point 253 (40/165) ======================= q-point: (-0.20 0.00 0.14) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 4.63e-04 3.35e-04 3.35e-04 Number of triplets: 424 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.395 ( -17.985 -10.384 6.979) 21.908 1.719 ( -21.789 -12.580 0.709) 25.169 3.009 ( -29.225 -16.873 9.700) 35.112 3.347 ( -5.623 -3.247 -1.923) 6.772 3.678 ( -13.862 -8.003 -10.987) 19.414 4.122 ( -1.624 -0.937 -0.736) 2.014 4.759 ( -8.739 -5.046 5.193) 11.349 5.085 ( 2.527 1.459 -4.099) 5.032 5.641 ( 6.375 3.680 0.352) 7.369 10.118 ( 9.810 5.664 2.959) 11.708 10.810 ( 12.271 7.084 0.978) 14.202 12.091 ( 14.675 8.473 -13.468) 21.645 12.104 ( -0.834 -0.482 -2.126) 2.334 13.783 ( -9.881 -5.705 17.939) 21.260 14.368 ( 2.124 1.226 -1.953) 3.135 ======================= Grid point 254 (41/165) ======================= q-point: (-0.13 0.00 0.14) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 4.63e-04 3.35e-04 3.35e-04 Number of triplets: 424 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.002 ( -15.950 -9.209 13.831) 23.032 1.209 ( -22.294 -12.871 6.881) 26.647 2.273 ( -34.040 -19.653 23.038) 45.560 3.224 ( -4.982 -2.876 -5.373) 7.872 3.376 ( -12.400 -7.159 -13.053) 19.375 4.097 ( -0.604 -0.349 0.855) 1.103 4.561 ( -9.346 -5.396 -3.320) 11.291 5.185 ( 6.849 3.954 -6.951) 10.529 5.811 ( 8.774 5.066 6.635) 12.111 10.291 ( 5.350 3.089 4.016) 7.368 11.072 ( 8.893 5.134 -8.331) 13.223 12.111 ( 1.314 0.759 -3.124) 3.473 12.309 ( 2.815 1.625 -19.816) 20.081 13.492 ( -14.996 -8.658 9.298) 19.654 14.565 ( 17.304 9.990 24.110) 31.313 ======================= Grid point 255 (42/165) ======================= q-point: (-0.07 0.00 0.14) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 4.63e-04 3.35e-04 3.35e-04 Number of triplets: 424 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.704 ( -9.113 -5.261 23.758) 25.984 0.771 ( -13.580 -7.840 22.210) 27.188 1.510 ( -31.466 -18.167 34.936) 50.405 3.126 ( -3.466 -2.001 -7.809) 8.775 3.142 ( -7.453 -4.303 -11.308) 14.210 4.092 ( 0.054 0.031 1.745) 1.746 4.309 ( -12.675 -7.318 -7.059) 16.249 5.396 ( 10.298 5.946 -16.485) 20.327 6.106 ( 20.438 11.800 24.161) 33.774 10.366 ( 1.494 0.862 4.321) 4.652 11.014 ( -21.731 -12.546 -28.670) 38.100 12.152 ( 1.962 1.133 -3.429) 4.110 12.228 ( -5.568 -3.215 -9.514) 11.483 13.168 ( -11.574 -6.682 1.121) 13.412 15.235 ( 41.550 23.989 38.630) 61.597 ======================= Grid point 257 (43/165) ======================= q-point: ( 0.07 0.07 0.14) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 4.63e-04 3.35e-04 3.35e-04 Number of triplets: 788 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.005 ( 16.690 12.921 17.271) 27.272 1.087 ( 13.665 21.504 8.859) 26.975 2.015 ( 15.223 35.234 26.159) 46.449 3.114 ( -2.880 5.728 -10.237) 12.079 3.387 ( 12.543 10.541 -8.397) 18.411 4.118 ( 2.594 0.050 1.386) 2.942 4.464 ( 1.979 10.326 -6.472) 12.346 5.216 ( -6.582 -8.636 -8.045) 13.514 5.861 ( -6.571 -10.123 9.556) 15.393 10.283 ( -5.580 -2.616 2.619) 6.696 11.162 ( 0.704 -7.251 -11.921) 13.970 12.015 ( -9.772 -4.014 -9.684) 14.331 12.278 ( -2.880 5.508 -11.941) 13.461 13.360 ( 4.209 14.020 6.833) 16.154 14.842 ( 1.604 -22.895 29.959) 37.740 ======================= Grid point 258 (44/165) ======================= q-point: ( 0.13 0.07 0.14) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 4.63e-04 3.35e-04 3.35e-04 Number of triplets: 788 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.425 ( 17.045 14.035 16.037) 27.289 1.597 ( 19.488 19.955 0.657) 27.900 2.674 ( 23.397 29.899 15.518) 41.014 3.137 ( -1.633 6.223 -11.002) 12.745 3.744 ( 16.147 10.331 -7.139) 20.455 4.175 ( 3.509 0.756 0.047) 3.590 4.551 ( -1.523 6.005 -0.800) 6.246 5.059 ( -4.442 -2.940 -5.608) 7.735 5.675 ( -6.138 -6.248 0.561) 8.776 10.135 ( -7.869 -4.342 0.843) 9.027 10.939 ( -11.275 -13.726 2.053) 17.881 11.788 ( -8.392 -9.929 -16.340) 20.881 12.253 ( -4.044 3.613 -6.034) 8.113 13.550 ( 3.084 11.426 8.809) 14.753 14.798 ( 8.217 -8.916 15.641) 19.790 ======================= Grid point 259 (45/165) ======================= q-point: ( 0.20 0.07 0.14) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 4.63e-04 3.35e-04 3.35e-04 Number of triplets: 788 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.862 ( 17.209 14.822 12.823) 26.082 2.104 ( 18.331 16.794 0.173) 24.862 3.173 ( -1.400 6.412 -11.091) 12.887 3.374 ( 26.474 23.854 6.321) 36.192 4.097 ( 14.026 6.450 -7.265) 17.062 4.237 ( 2.464 -0.622 -4.864) 5.488 4.548 ( -4.635 6.954 8.192) 11.703 5.010 ( 0.072 0.233 -2.868) 2.878 5.537 ( -3.651 -3.614 -2.691) 5.799 9.926 ( -10.580 -6.045 0.043) 12.185 10.601 ( -12.280 -10.964 2.645) 16.673 11.532 ( -8.354 -12.954 -14.519) 21.175 12.237 ( -1.869 3.951 -1.664) 4.677 13.687 ( 1.205 8.790 5.818) 10.610 14.867 ( 7.224 -5.878 10.058) 13.708 ======================= Grid point 260 (46/165) ======================= q-point: ( 0.27 0.07 0.14) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 4.63e-04 3.35e-04 3.35e-04 Number of triplets: 788 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.291 ( 15.711 14.163 9.843) 23.330 2.550 ( 16.284 13.408 -0.272) 21.095 3.213 ( -1.327 6.600 -9.270) 11.456 4.014 ( 23.569 16.502 -1.328) 28.802 4.180 ( -6.367 -4.317 -9.332) 12.094 4.323 ( 7.352 3.152 -0.692) 8.029 4.591 ( -0.429 9.167 8.609) 12.583 5.071 ( 5.633 2.771 -0.482) 6.296 5.497 ( 1.531 -0.322 -1.422) 2.114 9.662 ( -12.244 -7.036 0.207) 14.123 10.336 ( -7.828 -7.101 -0.358) 10.575 11.250 ( -9.436 -13.264 -9.604) 18.900 12.269 ( 0.333 4.865 -0.151) 4.878 13.769 ( -0.129 6.486 3.027) 7.159 14.910 ( 4.260 -5.675 7.083) 10.026 ======================= Grid point 261 (47/165) ======================= q-point: ( 0.33 0.07 0.14) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 4.63e-04 3.35e-04 3.35e-04 Number of triplets: 788 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.653 ( 10.584 11.922 5.156) 16.755 2.919 ( 14.147 8.225 -1.845) 16.468 3.273 ( 0.461 8.515 -3.541) 9.234 3.956 ( -12.889 -4.442 -6.350) 15.039 4.421 ( 5.784 3.166 -3.047) 7.264 4.502 ( 12.199 9.287 0.245) 15.333 4.662 ( 0.461 5.076 2.739) 5.786 5.239 ( 8.898 3.881 -0.859) 9.746 5.581 ( 6.718 2.134 3.528) 7.883 9.390 ( -11.088 -6.556 0.817) 12.907 10.201 ( -1.753 -3.448 -2.605) 4.663 10.956 ( -9.901 -12.269 -5.137) 16.582 12.334 ( 0.893 5.578 -0.001) 5.650 13.820 ( -0.191 4.777 1.925) 5.153 14.899 ( 1.180 -5.850 3.912) 7.136 ======================= Grid point 262 (48/165) ======================= q-point: ( 0.40 0.07 0.14) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 4.63e-04 3.35e-04 3.35e-04 Number of triplets: 788 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.843 ( 0.326 6.622 -4.227) 7.863 3.189 ( 11.731 2.273 -0.049) 11.949 3.424 ( 4.808 11.979 4.863) 13.794 3.679 ( -15.087 -1.748 -5.701) 16.223 4.486 ( -0.165 2.817 -2.044) 3.484 4.698 ( 2.361 2.618 -3.773) 5.163 4.736 ( 4.389 3.320 3.714) 6.639 5.408 ( 6.600 1.920 -2.693) 7.383 5.736 ( 7.825 1.581 7.607) 11.027 9.180 ( -6.542 -4.209 1.360) 7.897 10.206 ( 4.358 -0.537 -3.775) 5.791 10.685 ( -8.352 -9.939 -1.669) 13.089 12.396 ( -0.425 5.477 -0.255) 5.500 13.865 ( 0.699 3.854 2.496) 4.645 14.839 ( -1.361 -5.908 0.107) 6.064 ======================= Grid point 263 (49/165) ======================= q-point: ( 0.47 0.07 0.14) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 4.63e-04 3.35e-04 3.35e-04 Number of triplets: 788 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.819 ( -7.032 1.986 -8.098) 10.908 3.314 ( -5.194 -2.236 -5.259) 7.722 3.459 ( -0.523 0.637 6.651) 6.702 3.638 ( 2.909 12.828 1.363) 13.224 4.477 ( -3.173 1.381 -3.755) 5.106 4.743 ( 1.292 1.825 -0.808) 2.377 4.800 ( 0.969 0.140 3.022) 3.176 5.487 ( 1.971 -0.582 -3.525) 4.081 5.829 ( 2.559 -2.499 9.463) 10.116 9.101 ( 0.315 -0.445 1.579) 1.671 10.299 ( 4.424 -1.769 -5.130) 7.001 10.525 ( 0.928 -3.276 1.652) 3.785 12.418 ( -2.760 4.330 -0.464) 5.156 13.922 ( 1.534 3.911 4.255) 5.979 14.742 ( -3.004 -5.950 -3.954) 7.750 ======================= Grid point 265 (50/165) ======================= q-point: (-0.47 0.07 0.14) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 4.63e-04 3.35e-04 3.35e-04 Number of triplets: 788 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.664 ( -12.053 0.070 -6.566) 13.726 3.072 ( -14.977 -2.595 -8.011) 17.182 3.540 ( 3.986 0.456 8.106) 9.044 3.770 ( -0.217 8.461 -0.909) 8.513 4.410 ( -4.917 -0.464 -5.454) 7.358 4.770 ( -3.708 -2.302 4.439) 6.225 4.790 ( 2.243 2.045 1.308) 3.305 5.472 ( -1.849 -1.998 -4.457) 5.222 5.761 ( -4.725 -7.030 10.964) 13.855 9.183 ( 7.258 3.481 1.458) 8.181 10.278 ( 0.194 -3.843 -1.953) 4.315 10.697 ( 14.935 3.433 -0.248) 15.326 12.387 ( -4.858 2.646 -0.523) 5.557 13.990 ( 1.154 4.834 6.960) 8.552 14.624 ( -3.581 -6.176 -7.827) 10.594 ======================= Grid point 266 (51/165) ======================= q-point: (-0.40 0.07 0.14) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 4.63e-04 3.35e-04 3.35e-04 Number of triplets: 788 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.413 ( -16.827 -0.778 -3.044) 17.118 2.776 ( -16.425 -3.393 -7.052) 18.194 3.573 ( -0.080 -0.758 5.525) 5.577 3.792 ( -4.568 4.340 -7.055) 9.459 4.311 ( -5.099 -1.755 -5.952) 8.031 4.607 ( -11.501 -5.283 6.967) 14.448 4.864 ( 3.837 2.096 3.386) 5.530 5.385 ( -6.365 -3.777 -2.671) 7.868 5.573 ( -5.960 -7.391 8.938) 13.040 9.402 ( 12.146 6.162 1.230) 13.675 10.292 ( 4.729 -1.095 0.458) 4.876 11.029 ( 19.204 3.222 -2.325) 19.611 12.313 ( -5.794 1.590 -0.656) 6.044 14.046 ( -1.279 5.793 11.135) 12.617 14.504 ( -3.016 -6.193 -11.478) 13.387 ======================= Grid point 267 (52/165) ======================= q-point: (-0.33 0.07 0.14) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 4.63e-04 3.35e-04 3.35e-04 Number of triplets: 788 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.081 ( -20.582 -1.243 1.244) 20.657 2.434 ( -19.303 -4.449 -4.550) 20.325 3.523 ( -3.917 -2.376 0.723) 4.638 3.692 ( -10.683 0.066 -11.286) 15.541 4.203 ( -6.545 -3.780 -0.656) 7.586 4.289 ( -16.233 -4.647 3.914) 17.332 4.944 ( 2.887 0.332 5.613) 6.321 5.157 ( -10.862 -7.273 4.737) 13.904 5.496 ( 1.277 -1.511 -0.833) 2.146 9.694 ( 13.809 6.627 1.291) 15.371 10.417 ( 9.636 1.291 2.280) 9.986 11.394 ( 21.097 -0.097 -5.015) 21.685 12.237 ( -5.019 2.594 -1.387) 5.817 14.039 ( -5.767 3.653 15.618) 17.045 14.415 ( -1.550 -2.907 -12.885) 13.300 ======================= Grid point 268 (53/165) ======================= q-point: (-0.27 0.07 0.14) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 4.63e-04 3.35e-04 3.35e-04 Number of triplets: 788 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.699 ( -22.534 -0.697 6.019) 23.335 2.025 ( -23.237 -4.770 -1.789) 23.789 3.349 ( -22.531 -7.918 -3.280) 24.106 3.412 ( -8.517 -4.155 -0.014) 9.477 3.895 ( -16.529 -2.654 -1.398) 16.799 4.165 ( -3.371 0.698 -3.767) 5.103 4.848 ( -8.458 -6.848 9.103) 14.188 5.047 ( 1.755 -0.792 -2.317) 3.012 5.556 ( 5.681 0.751 -1.583) 5.945 9.977 ( 12.239 4.519 1.861) 13.179 10.639 ( 13.485 2.948 2.843) 14.093 11.718 ( 19.731 -6.854 -7.850) 22.314 12.217 ( -1.585 6.034 -4.055) 7.440 13.908 ( -9.772 -2.946 14.661) 17.863 14.408 ( -0.730 5.739 -4.961) 7.621 ======================= Grid point 269 (54/165) ======================= q-point: (-0.20 0.07 0.14) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 4.63e-04 3.35e-04 3.35e-04 Number of triplets: 788 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.317 ( -22.289 2.049 11.697) 25.255 1.556 ( -26.446 -3.312 1.349) 26.686 2.730 ( -35.437 -9.945 15.398) 39.897 3.253 ( -5.449 -6.274 -7.346) 11.091 3.622 ( -16.330 2.533 -9.045) 18.838 4.130 ( -2.255 1.603 -0.705) 2.855 4.652 ( -7.323 -5.576 1.708) 9.362 5.093 ( 4.832 -0.752 -5.322) 7.228 5.689 ( 8.455 0.915 1.428) 8.623 10.183 ( 8.692 0.455 2.574) 9.077 10.920 ( 14.666 3.906 -0.163) 15.178 11.913 ( 13.281 -9.648 -8.624) 18.543 12.289 ( 2.459 3.310 -10.856) 11.612 13.659 ( -13.146 -6.885 11.368) 18.694 14.520 ( 3.682 13.682 10.901) 17.877 ======================= Grid point 274 (55/165) ======================= q-point: ( 0.13 0.13 0.14) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 4.63e-04 3.35e-04 3.35e-04 Number of triplets: 788 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.744 ( 15.449 17.820 11.171) 26.096 2.004 ( 14.783 20.676 -1.424) 25.457 3.253 ( 11.471 22.478 -1.498) 25.280 3.303 ( 1.912 14.583 -1.825) 14.821 3.937 ( 12.598 9.485 -2.140) 15.914 4.194 ( 3.052 1.268 -6.051) 6.895 4.702 ( -3.474 9.579 7.830) 12.850 5.025 ( -1.927 -0.821 -3.113) 3.752 5.558 ( -3.731 -5.305 -2.088) 6.814 10.009 ( -6.871 -8.732 0.915) 11.149 10.663 ( -8.761 -13.523 3.285) 16.444 11.577 ( -12.582 -11.452 -10.273) 19.874 12.284 ( 0.194 0.164 -4.856) 4.863 13.798 ( -0.682 12.834 6.672) 14.480 14.625 ( 11.279 -8.329 7.171) 15.749 ======================= Grid point 275 (56/165) ======================= q-point: ( 0.20 0.13 0.14) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 4.63e-04 3.35e-04 3.35e-04 Number of triplets: 788 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.180 ( 15.217 16.886 9.741) 24.731 2.441 ( 14.210 16.985 -1.759) 22.215 3.328 ( -2.680 8.413 -9.073) 12.660 3.814 ( 19.637 19.244 -2.572) 27.614 4.179 ( 4.235 0.367 5.458) 6.918 4.259 ( 4.454 6.458 -12.004) 14.340 4.736 ( -4.143 10.356 10.836) 15.551 5.025 ( 2.117 1.766 -0.428) 2.790 5.478 ( -0.741 -2.298 -2.955) 3.815 9.777 ( -9.729 -9.301 0.254) 13.462 10.393 ( -8.396 -9.722 1.548) 12.939 11.265 ( -9.526 -13.744 -7.817) 18.460 12.310 ( 0.784 3.593 -1.752) 4.073 13.883 ( -2.812 10.619 1.826) 11.136 14.717 ( 9.207 -8.858 6.772) 14.460 ======================= Grid point 276 (57/165) ======================= q-point: ( 0.27 0.13 0.14) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 4.63e-04 3.35e-04 3.35e-04 Number of triplets: 788 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.584 ( 13.282 14.983 8.106) 21.602 2.808 ( 10.982 12.653 -3.584) 17.133 3.369 ( -1.494 8.208 -4.619) 9.536 4.110 ( -7.748 -1.290 -4.816) 9.214 4.275 ( 16.064 9.183 -8.278) 20.271 4.451 ( 6.088 9.379 2.540) 11.467 4.752 ( -3.616 6.683 6.135) 9.766 5.138 ( 6.705 4.224 1.274) 8.026 5.497 ( 4.181 0.109 0.012) 4.182 9.507 ( -10.821 -8.899 0.478) 14.019 10.205 ( -4.230 -5.943 -0.958) 7.358 10.975 ( -8.435 -14.117 -4.231) 16.980 12.379 ( 1.430 6.271 -0.457) 6.449 13.917 ( -3.703 8.151 -0.442) 8.964 14.761 ( 6.215 -8.925 5.282) 12.090 ======================= Grid point 277 (58/165) ======================= q-point: ( 0.33 0.13 0.14) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 4.63e-04 3.35e-04 3.35e-04 Number of triplets: 788 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.902 ( 5.774 12.890 3.676) 14.594 3.046 ( 7.763 4.906 -5.204) 10.556 3.465 ( 2.822 9.038 4.480) 10.475 3.935 ( -12.859 3.396 -6.559) 14.829 4.505 ( 3.825 5.515 -3.858) 7.741 4.642 ( 6.490 4.688 -1.749) 8.194 4.760 ( -1.666 4.632 3.393) 5.979 5.300 ( 7.641 2.352 -0.581) 8.016 5.608 ( 7.689 0.291 4.413) 8.871 9.257 ( -8.482 -6.942 0.933) 11.000 10.137 ( 1.380 -2.938 -2.235) 3.941 10.704 ( -7.398 -12.764 -1.210) 14.803 12.468 ( 0.361 7.720 -0.278) 7.734 13.930 ( -2.706 6.164 -0.174) 6.734 14.754 ( 2.985 -8.502 2.233) 9.283 ======================= Grid point 278 (59/165) ======================= q-point: ( 0.40 0.13 0.14) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 4.63e-04 3.35e-04 3.35e-04 Number of triplets: 788 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.972 ( -6.082 5.814 -6.585) 10.684 3.248 ( 9.296 4.132 3.918) 10.902 3.550 ( -3.855 1.041 6.978) 8.040 3.816 ( -7.412 14.415 -7.103) 17.697 4.560 ( -2.805 4.556 -2.964) 6.116 4.734 ( 2.201 0.776 -3.127) 3.902 4.791 ( 0.539 2.565 3.882) 4.684 5.422 ( 4.967 -0.334 -2.424) 5.537 5.723 ( 6.134 -3.099 6.925) 9.756 9.105 ( -2.793 -3.452 1.208) 4.602 10.184 ( 5.834 -1.734 -2.870) 6.729 10.492 ( -3.600 -9.124 1.261) 9.889 12.527 ( -2.532 7.403 -0.533) 7.842 13.958 ( -0.480 5.578 1.616) 5.827 14.697 ( 0.099 -8.142 -1.519) 8.283 ======================= Grid point 279 (60/165) ======================= q-point: (-0.53 0.13 0.14) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 4.63e-04 3.35e-04 3.35e-04 Number of triplets: 788 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.873 ( -10.064 3.219 -5.699) 12.005 3.320 ( -11.926 2.645 -2.236) 12.419 3.463 ( 3.613 -0.406 6.138) 7.134 3.906 ( -2.444 13.966 -1.433) 14.250 4.511 ( -6.140 1.761 -5.302) 8.301 4.767 ( 1.128 -0.236 -1.042) 1.553 4.807 ( -0.805 1.423 4.590) 4.872 5.461 ( 1.063 -1.735 -3.348) 3.918 5.726 ( 0.130 -7.784 8.518) 11.540 9.104 ( 4.374 0.593 1.176) 4.568 10.219 ( 1.227 -5.358 -2.225) 5.930 10.488 ( 10.181 -1.077 1.888) 10.410 12.521 ( -5.665 5.527 -0.692) 7.944 14.027 ( 1.323 6.799 3.911) 7.954 14.600 ( -1.946 -8.295 -5.024) 9.892 ======================= Grid point 280 (61/165) ======================= q-point: (-0.47 0.13 0.14) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 4.63e-04 3.35e-04 3.35e-04 Number of triplets: 788 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.696 ( -14.233 2.791 -2.198) 14.669 3.061 ( -17.917 1.015 -5.352) 18.727 3.535 ( 3.207 -0.892 4.373) 5.496 3.958 ( -5.750 10.252 -2.489) 12.015 4.399 ( -7.003 -0.946 -7.286) 10.150 4.716 ( -5.765 -2.915 4.048) 7.624 4.834 ( 1.872 2.220 2.987) 4.166 5.433 ( -2.468 -1.701 -4.032) 5.024 5.582 ( -5.198 -10.547 9.787) 15.299 9.257 ( 10.526 3.683 0.899) 11.188 10.198 ( 3.101 -3.894 -0.299) 4.987 10.732 ( 16.925 0.191 0.240) 16.928 12.451 ( -7.240 3.427 -0.712) 8.042 14.129 ( 0.822 9.189 7.022) 11.595 14.473 ( -2.491 -8.977 -8.206) 12.415 ======================= Grid point 281 (62/165) ======================= q-point: (-0.40 0.13 0.14) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 4.63e-04 3.35e-04 3.35e-04 Number of triplets: 788 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.438 ( -19.173 2.679 2.397) 19.507 2.747 ( -19.502 0.246 -5.310) 20.213 3.539 ( -0.920 -2.706 -1.019) 3.035 3.910 ( -10.270 7.478 -6.136) 14.108 4.271 ( -5.611 -2.512 -6.393) 8.869 4.513 ( -13.685 -3.819 5.850) 15.365 4.895 ( 2.948 0.730 4.466) 5.401 5.271 ( -10.825 -7.895 5.436) 14.459 5.460 ( 0.211 -3.014 -0.350) 3.042 9.512 ( 13.858 4.536 0.655) 14.596 10.263 ( 7.732 -1.753 1.065) 7.999 11.037 ( 19.046 -1.787 -2.036) 19.237 12.359 ( -6.450 2.469 -1.074) 6.990 14.184 ( -5.616 4.711 10.154) 12.524 14.384 ( 1.744 -2.611 -9.394) 9.905 ======================= Grid point 282 (63/165) ======================= q-point: (-0.33 0.13 0.14) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 4.63e-04 3.35e-04 3.35e-04 Number of triplets: 788 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.104 ( -22.588 2.899 6.764) 23.757 2.396 ( -22.098 0.500 -3.486) 22.377 3.447 ( -5.080 -5.166 -6.911) 10.013 3.721 ( -19.678 2.719 -5.663) 20.656 4.138 ( -10.718 -0.830 7.044) 12.853 4.256 ( -8.746 -0.148 -7.232) 11.349 4.896 ( -3.781 -6.077 10.018) 12.312 5.041 ( -4.558 -3.172 1.087) 5.658 5.477 ( 3.318 -0.450 -2.996) 4.493 9.790 ( 13.750 2.514 0.710) 13.996 10.424 ( 12.317 -0.614 2.453) 12.574 11.329 ( 18.600 -4.652 -5.644) 19.987 12.296 ( -3.396 2.418 -2.359) 4.790 14.034 ( -9.047 -5.657 5.452) 11.982 14.474 ( 2.170 9.928 0.139) 10.164 ======================= Grid point 290 (64/165) ======================= q-point: ( 0.20 0.20 0.14) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 4.63e-04 3.35e-04 3.35e-04 Number of triplets: 788 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.504 ( 13.270 15.256 6.385) 21.204 2.768 ( 11.087 16.205 -3.656) 19.972 3.468 ( -2.169 5.023 -4.316) 6.968 4.077 ( 14.263 6.784 -4.552) 16.437 4.212 ( -0.611 5.443 -7.896) 9.610 4.461 ( 5.142 12.037 3.044) 13.439 4.871 ( -3.308 2.192 6.625) 7.723 5.131 ( 0.958 9.762 4.871) 10.952 5.447 ( 0.917 -0.829 -2.451) 2.745 9.560 ( -7.246 -12.334 0.310) 14.308 10.229 ( -5.727 -6.754 0.574) 8.874 10.993 ( -10.206 -13.949 -2.714) 17.496 12.393 ( 3.679 5.048 -0.974) 6.322 14.090 ( -4.968 10.078 -1.918) 11.399 14.532 ( 8.756 -9.631 4.635) 13.817 ======================= Grid point 291 (65/165) ======================= q-point: ( 0.27 0.20 0.14) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 4.63e-04 3.35e-04 3.35e-04 Number of triplets: 788 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.851 ( 11.966 11.292 5.388) 17.312 3.054 ( 4.157 12.481 -5.434) 14.233 3.496 ( 1.210 4.151 2.998) 5.261 4.147 ( -5.770 4.882 -3.836) 8.476 4.430 ( 11.369 7.490 -10.485) 17.184 4.624 ( 2.658 6.961 1.719) 7.647 4.846 ( -2.521 2.884 4.356) 5.801 5.239 ( 2.460 5.851 3.563) 7.279 5.495 ( 4.999 -0.461 0.578) 5.053 9.316 ( -7.750 -10.090 0.506) 12.733 10.109 ( -2.003 -3.599 -0.719) 4.181 10.703 ( -7.944 -13.329 -0.047) 15.517 12.516 ( 3.116 7.413 -0.372) 8.049 14.077 ( -6.167 7.774 -3.437) 10.502 14.575 ( 7.079 -9.524 4.029) 12.532 ======================= Grid point 292 (66/165) ======================= q-point: ( 0.33 0.20 0.14) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 4.63e-04 3.35e-04 3.35e-04 Number of triplets: 788 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 3.125 ( 3.574 3.358 -4.479) 6.642 3.139 ( 1.712 10.341 3.329) 10.997 3.586 ( 2.235 3.791 8.569) 9.633 4.097 ( -8.311 11.643 -7.336) 16.076 4.635 ( 3.467 7.155 -4.959) 9.371 4.689 ( 1.268 0.324 -1.941) 2.341 4.840 ( -1.932 3.554 3.163) 5.134 5.334 ( 4.472 1.134 0.288) 4.623 5.580 ( 6.161 -3.315 3.556) 7.848 9.122 ( -4.690 -6.486 0.756) 8.040 10.092 ( 2.697 -1.481 -0.888) 3.203 10.465 ( -5.235 -11.209 1.753) 12.494 12.627 ( 0.382 7.944 -0.452) 7.966 14.055 ( -3.980 6.413 -1.597) 7.715 14.578 ( 3.806 -8.960 0.765) 9.765 ======================= Grid point 293 (67/165) ======================= q-point: ( 0.40 0.20 0.14) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 4.63e-04 3.35e-04 3.35e-04 Number of triplets: 788 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 3.064 ( -7.991 3.769 -4.763) 10.038 3.339 ( 7.470 3.741 6.273) 10.447 3.565 ( -8.116 1.516 4.660) 9.481 4.118 ( -5.143 14.797 -5.313) 16.542 4.643 ( -5.482 2.184 -4.766) 7.585 4.738 ( 2.005 0.937 -1.967) 2.961 4.844 ( -1.465 2.847 3.336) 4.623 5.405 ( 3.587 -0.919 -1.729) 4.086 5.613 ( 3.549 -7.765 5.337) 10.069 9.046 ( 1.292 -2.362 0.818) 2.814 10.140 ( 2.939 -2.606 -0.856) 4.021 10.341 ( 2.958 -5.806 2.913) 7.138 12.668 ( -4.023 6.360 -0.711) 7.559 14.084 ( -0.204 7.053 0.802) 7.102 14.527 ( 0.510 -8.869 -2.464) 9.219 ======================= Grid point 295 (68/165) ======================= q-point: (-0.53 0.20 0.14) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 4.63e-04 3.35e-04 3.35e-04 Number of triplets: 788 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.942 ( -10.701 3.755 -2.114) 11.536 3.364 ( -13.787 -0.952 -0.794) 13.843 3.468 ( 2.985 2.788 6.061) 7.308 4.164 ( -5.394 11.142 -2.633) 12.656 4.534 ( -8.524 0.438 -8.456) 12.015 4.748 ( -1.049 -1.111 0.629) 1.653 4.848 ( -0.699 2.232 3.598) 4.291 5.436 ( 0.845 -0.284 -2.336) 2.500 5.538 ( -1.772 -10.561 6.913) 12.746 9.120 ( 7.884 0.828 0.674) 7.956 10.121 ( 1.025 -4.128 -0.071) 4.254 10.468 ( 13.180 -0.974 2.199) 13.398 12.617 ( -7.478 3.812 -0.689) 8.422 14.187 ( 2.830 8.921 2.425) 9.668 14.423 ( -2.219 -9.127 -4.297) 10.329 ======================= Grid point 296 (69/165) ======================= q-point: (-0.47 0.20 0.14) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 4.63e-04 3.35e-04 3.35e-04 Number of triplets: 788 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.764 ( -14.928 3.947 1.859) 15.553 3.082 ( -17.996 0.245 -3.363) 18.309 3.514 ( 0.892 -1.007 2.176) 2.558 4.149 ( -6.852 7.548 -1.743) 10.342 4.371 ( -9.623 -1.208 -11.475) 15.025 4.663 ( -7.209 -2.415 3.097) 8.209 4.869 ( 0.923 0.906 3.848) 4.060 5.353 ( -7.600 -9.025 6.875) 13.655 5.441 ( -0.262 0.272 -1.621) 1.664 9.314 ( 12.690 1.768 0.437) 12.820 10.134 ( 4.569 -2.427 0.127) 5.175 10.718 ( 16.470 -1.123 0.605) 16.520 12.506 ( -8.155 1.844 -0.619) 8.384 14.274 ( -4.324 -9.550 -4.262) 11.317 14.346 ( 4.014 11.015 3.552) 12.250 ======================= Grid point 307 (70/165) ======================= q-point: ( 0.27 0.27 0.14) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 4.63e-04 3.35e-04 3.35e-04 Number of triplets: 788 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 3.025 ( 9.365 6.761 0.935) 11.588 3.280 ( -2.180 8.942 -2.079) 9.436 3.548 ( 5.508 2.219 7.729) 9.747 4.268 ( 0.666 6.247 -3.524) 7.203 4.566 ( 7.658 5.320 -9.907) 13.605 4.722 ( 0.060 3.724 -0.127) 3.727 4.879 ( 0.917 1.049 3.162) 3.456 5.354 ( -4.056 5.399 4.615) 8.179 5.470 ( 3.015 -2.279 -0.008) 3.779 9.130 ( -4.619 -8.163 0.490) 9.392 10.069 ( -1.161 -0.338 0.216) 1.228 10.456 ( -6.789 -11.476 2.309) 13.532 12.660 ( 4.273 6.734 -0.498) 7.991 14.211 ( -6.675 5.208 -4.614) 9.642 14.404 ( 6.379 -7.055 2.881) 9.938 ======================= Grid point 308 (71/165) ======================= q-point: ( 0.33 0.27 0.14) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 4.63e-04 3.35e-04 3.35e-04 Number of triplets: 788 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 3.189 ( 0.763 3.355 -1.859) 3.910 3.277 ( 0.311 3.066 3.499) 4.663 3.651 ( 0.719 3.185 8.252) 8.874 4.332 ( -3.131 11.226 -5.493) 12.883 4.640 ( 1.714 -4.306 -3.607) 5.873 4.780 ( 0.011 5.412 -3.347) 6.363 4.913 ( -0.979 4.473 0.966) 4.680 5.352 ( 0.847 0.931 1.182) 1.726 5.479 ( 2.980 -6.474 2.182) 7.454 9.015 ( -1.336 -3.982 0.526) 4.233 10.086 ( 2.090 1.097 0.950) 2.545 10.270 ( -2.707 -8.408 2.959) 9.315 12.762 ( 0.187 5.303 -0.667) 5.348 14.179 ( -3.183 5.987 -1.779) 7.010 14.412 ( 3.038 -7.661 -0.509) 8.257 ======================= Grid point 309 (72/165) ======================= q-point: (-0.60 0.27 0.14) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 4.63e-04 3.35e-04 3.35e-04 Number of triplets: 788 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 3.135 ( -7.537 3.668 -1.036) 8.446 3.348 ( 3.638 -2.716 3.006) 5.444 3.621 ( -6.879 3.293 7.147) 10.452 4.354 ( -6.175 7.375 -4.090) 10.452 4.618 ( 0.197 -2.364 -5.368) 5.868 4.787 ( -3.454 1.963 -2.739) 4.825 4.905 ( -3.685 3.095 1.526) 5.048 5.406 ( 3.208 1.495 -0.259) 3.548 5.442 ( 1.318 -8.358 3.683) 9.229 9.015 ( 4.065 -0.807 0.511) 4.176 10.093 ( -1.428 -1.736 1.104) 2.504 10.268 ( 8.639 -1.710 2.986) 9.299 12.760 ( -4.914 2.619 -0.716) 5.614 14.221 ( 0.779 5.430 -0.729) 5.534 14.366 ( 0.388 -5.938 -1.684) 6.185 ======================= Grid point 323 (73/165) ======================= q-point: ( 0.33 0.33 0.14) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 4.63e-04 3.35e-04 3.35e-04 Number of triplets: 270 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 3.262 ( -1.834 -3.668 1.293) 4.300 3.262 ( 1.834 3.668 1.293) 4.300 3.692 ( -0.000 -0.000 8.542) 8.542 4.520 ( -3.390 -6.779 -4.183) 8.657 4.520 ( 3.390 6.779 -4.183) 8.657 4.828 ( -0.000 -0.000 -1.163) 1.163 4.986 ( -0.000 -0.000 -2.654) 2.654 5.376 ( -0.748 -1.496 1.691) 2.378 5.376 ( 0.748 1.496 1.691) 2.378 8.974 ( -0.000 -0.000 0.429) 0.429 10.141 ( -2.035 -4.070 2.472) 5.179 10.141 ( 2.035 4.070 2.472) 5.179 12.818 ( -0.000 -0.000 -0.762) 0.762 14.287 ( -2.159 -4.317 -1.324) 5.005 14.287 ( 2.159 4.317 -1.324) 5.005 ======================= Grid point 482 (74/165) ======================= q-point: ( 0.00 0.00 0.29) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 4.63e-04 3.35e-04 3.35e-04 Number of triplets: 165 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.244 ( 0.000 -0.000 27.628) 27.628 1.244 ( 0.000 0.000 27.628) 27.628 2.033 ( -0.000 -0.000 46.116) 46.116 2.799 ( 0.000 -0.000 -15.780) 15.780 2.799 ( 0.000 0.000 -15.780) 15.780 4.147 ( -0.000 -0.000 2.091) 2.091 4.147 ( 0.000 0.000 2.091) 2.091 4.891 ( -0.000 0.000 -33.501) 33.501 6.862 ( -0.000 0.000 9.448) 9.448 10.463 ( 0.000 -0.000 4.966) 4.966 10.463 ( 0.000 -0.000 4.966) 4.966 12.113 ( 0.000 -0.000 -3.972) 3.972 12.113 ( 0.000 0.000 -3.972) 3.972 13.010 ( 0.000 -0.000 -0.719) 0.719 16.020 ( 0.000 0.000 1.327) 1.327 ======================= Grid point 483 (75/165) ======================= q-point: ( 0.07 0.00 0.29) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 4.63e-04 3.35e-04 3.35e-04 Number of triplets: 424 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.222 ( 4.201 2.425 26.661) 27.098 1.396 ( 9.268 5.351 25.905) 28.029 2.239 ( 15.722 9.077 36.590) 40.846 2.766 ( -0.328 -0.189 -16.035) 16.039 2.972 ( 12.183 7.034 -13.683) 19.624 4.165 ( 1.089 0.629 1.760) 2.163 4.227 ( 6.728 3.884 0.859) 7.816 4.867 ( -1.855 -1.071 -29.892) 29.969 6.490 ( -25.139 -14.514 13.020) 31.814 10.390 ( -4.638 -2.678 4.627) 7.078 10.808 ( 19.993 11.543 -3.335) 23.325 11.976 ( -11.054 -6.382 -3.918) 13.352 12.140 ( 0.837 0.483 -3.624) 3.751 13.162 ( 12.336 7.122 -0.505) 14.253 15.723 ( -20.803 -12.011 9.116) 25.693 ======================= Grid point 484 (76/165) ======================= q-point: ( 0.13 0.00 0.29) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 4.63e-04 3.35e-04 3.35e-04 Number of triplets: 424 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.465 ( 16.086 9.287 17.275) 25.366 1.651 ( 12.843 7.415 22.379) 26.847 2.664 ( 20.456 11.810 19.280) 30.490 2.781 ( 1.565 0.904 -15.248) 15.355 3.318 ( 17.173 9.915 -9.303) 21.903 4.198 ( 1.846 1.066 1.194) 2.443 4.406 ( 8.105 4.679 1.104) 9.424 4.830 ( -0.691 -0.399 -20.614) 20.629 5.961 ( -19.583 -11.306 8.348) 24.104 10.253 ( -7.320 -4.226 3.506) 9.151 11.105 ( 4.082 2.357 -1.073) 4.834 11.631 ( -17.263 -9.967 -7.804) 21.407 12.154 ( 0.532 0.307 -2.558) 2.631 13.478 ( 13.102 7.565 2.088) 15.273 15.303 ( -13.438 -7.759 10.886) 18.955 ======================= Grid point 485 (77/165) ======================= q-point: ( 0.20 0.00 0.29) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 4.63e-04 3.35e-04 3.35e-04 Number of triplets: 424 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.889 ( 19.830 11.449 8.559) 24.445 1.967 ( 14.580 8.418 17.520) 24.298 2.835 ( 3.121 1.802 -12.835) 13.331 3.135 ( 20.237 11.684 -1.038) 23.390 3.707 ( 16.050 9.266 -2.682) 18.726 4.249 ( 2.575 1.487 0.309) 2.989 4.577 ( 6.921 3.996 6.146) 10.081 4.861 ( 3.436 1.984 -10.543) 11.265 5.611 ( -11.096 -6.406 1.420) 12.891 10.057 ( -9.851 -5.688 2.229) 11.591 10.936 ( -17.024 -9.829 8.872) 21.567 11.347 ( -7.039 -4.064 -15.549) 17.545 12.171 ( 1.056 0.610 -1.334) 1.808 13.706 ( 6.852 3.956 5.376) 9.566 15.119 ( -3.967 -2.291 4.904) 6.711 ======================= Grid point 486 (78/165) ======================= q-point: ( 0.27 0.00 0.29) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 4.63e-04 3.35e-04 3.35e-04 Number of triplets: 424 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.292 ( 13.216 7.630 10.049) 18.272 2.327 ( 18.145 10.476 2.790) 21.137 2.929 ( 5.446 3.145 -7.209) 9.567 3.544 ( 14.457 8.347 -19.805) 25.902 4.038 ( 13.539 7.817 7.580) 17.374 4.311 ( 2.770 1.599 -0.902) 3.323 4.704 ( 3.012 1.739 10.260) 10.833 4.975 ( 6.729 3.885 -3.762) 8.632 5.477 ( -0.078 -0.045 0.101) 0.135 9.810 ( -11.629 -6.714 1.436) 13.505 10.534 ( -15.978 -9.225 4.050) 18.889 11.193 ( -7.560 -4.365 -10.137) 13.378 12.206 ( 2.075 1.198 -0.496) 2.447 13.811 ( 2.964 1.712 6.290) 7.161 15.062 ( -2.055 -1.186 0.346) 2.398 ======================= Grid point 487 (79/165) ======================= q-point: ( 0.33 0.00 0.29) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 4.63e-04 3.35e-04 3.35e-04 Number of triplets: 424 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.533 ( 7.403 4.274 -0.946) 8.600 2.703 ( 14.709 8.492 -2.935) 17.237 3.099 ( 9.648 5.570 2.624) 11.446 3.747 ( 3.159 1.824 -17.150) 17.534 4.335 ( 11.900 6.870 6.546) 15.220 4.368 ( 2.022 1.167 -2.358) 3.318 4.717 ( -0.036 -0.021 6.106) 6.107 5.161 ( 8.766 5.061 0.283) 10.126 5.595 ( 9.191 5.306 5.195) 11.816 9.541 ( -11.540 -6.663 1.360) 13.395 10.251 ( -8.580 -4.954 0.195) 9.910 10.996 ( -9.574 -5.528 -6.299) 12.724 12.262 ( 2.726 1.574 -0.223) 3.155 13.863 ( 2.002 1.156 6.084) 6.508 14.999 ( -3.759 -2.170 -2.467) 4.993 ======================= Grid point 488 (80/165) ======================= q-point: ( 0.40 0.00 0.29) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 4.63e-04 3.35e-04 3.35e-04 Number of triplets: 424 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.631 ( 1.670 0.964 -7.638) 7.878 2.982 ( 9.115 5.262 -10.392) 14.791 3.346 ( 11.211 6.473 8.950) 15.738 3.726 ( -3.300 -1.905 -0.486) 3.842 4.396 ( 0.276 0.159 -3.953) 3.966 4.544 ( 6.308 3.642 -1.620) 7.462 4.758 ( 3.533 2.040 3.496) 5.372 5.344 ( 6.841 3.950 0.915) 7.952 5.831 ( 10.295 5.944 8.442) 14.581 9.305 ( -8.691 -5.018 1.729) 10.183 10.142 ( -1.257 -0.726 -2.406) 2.810 10.774 ( -9.337 -5.391 -3.302) 11.276 12.322 ( 2.325 1.342 -0.307) 2.702 13.913 ( 2.490 1.437 5.927) 6.588 14.889 ( -5.786 -3.341 -4.503) 8.057 ======================= Grid point 489 (81/165) ======================= q-point: ( 0.47 0.00 0.29) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 4.63e-04 3.35e-04 3.35e-04 Number of triplets: 424 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.625 ( -2.086 -1.204 -8.453) 8.790 3.071 ( -1.954 -1.128 -15.581) 15.744 3.578 ( 8.643 4.990 10.316) 14.353 3.682 ( 0.540 0.312 9.352) 9.373 4.376 ( -2.019 -1.165 -5.552) 6.021 4.647 ( 3.328 1.921 -3.760) 5.376 4.840 ( 2.956 1.707 2.499) 4.230 5.454 ( 2.512 1.450 0.498) 2.943 6.018 ( 5.395 3.115 8.677) 10.681 9.166 ( -3.208 -1.852 2.073) 4.245 10.168 ( 2.582 1.491 -5.274) 6.058 10.605 ( -4.359 -2.517 0.094) 5.034 12.360 ( 0.836 0.482 -0.433) 1.057 13.978 ( 3.259 1.881 5.851) 6.956 14.744 ( -6.725 -3.883 -5.556) 9.548 ======================= Grid point 490 (82/165) ======================= q-point: (-0.47 0.00 0.29) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 4.63e-04 3.35e-04 3.35e-04 Number of triplets: 424 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.541 ( -5.241 -3.026 -6.474) 8.862 2.932 ( -8.721 -5.035 -11.362) 15.183 3.716 ( 0.739 0.427 5.586) 5.651 3.724 ( 3.872 2.235 9.409) 10.417 4.309 ( -3.668 -2.117 -6.588) 7.832 4.715 ( 3.011 1.738 -3.513) 4.943 4.879 ( 0.316 0.182 2.600) 2.625 5.454 ( -2.412 -1.393 -0.547) 2.838 6.056 ( -2.268 -1.309 8.431) 8.829 9.169 ( 3.487 2.013 2.048) 4.517 10.209 ( 0.834 0.481 -6.487) 6.558 10.628 ( 6.444 3.720 1.045) 7.514 12.356 ( -1.199 -0.692 -0.397) 1.440 14.057 ( 3.569 2.060 5.244) 6.670 14.593 ( -6.272 -3.621 -4.579) 8.569 ======================= Grid point 491 (83/165) ======================= q-point: (-0.40 0.00 0.29) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 4.63e-04 3.35e-04 3.35e-04 Number of triplets: 424 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.388 ( -8.135 -4.697 -2.753) 9.789 2.714 ( -10.092 -5.827 -6.779) 13.481 3.668 ( -5.227 -3.018 -1.103) 6.136 3.743 ( -2.375 -1.371 5.357) 6.018 4.227 ( -3.068 -1.771 -5.124) 6.229 4.773 ( -0.388 -0.224 -0.825) 0.939 4.863 ( 0.209 0.121 2.139) 2.152 5.357 ( -5.577 -3.220 -2.949) 7.083 5.922 ( -8.968 -5.178 8.581) 13.448 9.319 ( 9.378 5.415 1.608) 10.948 10.247 ( 3.329 1.922 -3.997) 5.546 10.851 ( 12.103 6.988 -2.971) 14.288 12.307 ( -3.007 -1.736 -0.164) 3.476 14.136 ( 3.173 1.832 2.725) 4.566 14.464 ( -4.978 -2.874 0.115) 5.749 ======================= Grid point 492 (84/165) ======================= q-point: (-0.33 0.00 0.29) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 4.63e-04 3.35e-04 3.35e-04 Number of triplets: 424 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.173 ( -10.600 -6.120 2.301) 12.454 2.474 ( -11.153 -6.439 -2.103) 13.049 3.488 ( -10.076 -5.817 -8.398) 14.349 3.624 ( -7.573 -4.372 -1.412) 8.857 4.177 ( -1.461 -0.844 -1.299) 2.129 4.607 ( -12.764 -7.369 6.688) 16.185 4.935 ( 3.546 2.047 -1.293) 4.293 5.227 ( -5.423 -3.131 -6.084) 8.731 5.684 ( -10.651 -6.149 7.627) 14.471 9.578 ( 12.915 7.456 1.012) 14.947 10.376 ( 8.008 4.624 -1.180) 9.322 11.150 ( 13.727 7.926 -8.141) 17.819 12.226 ( -3.919 -2.263 0.125) 4.527 14.190 ( 0.935 0.540 -5.404) 5.510 14.374 ( -2.386 -1.378 12.090) 12.400 ======================= Grid point 493 (85/165) ======================= q-point: (-0.27 0.00 0.29) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 4.63e-04 3.35e-04 3.35e-04 Number of triplets: 424 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.911 ( -12.174 -7.029 8.280) 16.314 2.195 ( -13.573 -7.837 4.639) 16.345 3.237 ( -11.428 -6.598 -14.765) 19.802 3.424 ( -9.433 -5.446 -6.918) 12.904 4.153 ( -0.769 -0.444 1.174) 1.472 4.219 ( -20.833 -12.028 11.270) 26.565 4.951 ( -2.611 -1.508 -6.004) 6.719 5.091 ( -7.861 -4.539 -1.132) 9.147 5.534 ( -0.218 -0.126 1.806) 1.823 9.883 ( 13.391 7.732 0.743) 15.481 10.597 ( 10.829 6.252 1.482) 12.591 11.466 ( 13.860 8.002 -13.281) 20.797 12.138 ( -3.544 -2.046 0.141) 4.094 14.125 ( -6.767 -3.907 -7.409) 10.767 14.406 ( 5.437 3.139 19.092) 20.098 ======================= Grid point 494 (86/165) ======================= q-point: (-0.20 0.00 0.29) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 4.63e-04 3.35e-04 3.35e-04 Number of triplets: 424 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.632 ( -12.024 -6.942 14.734) 20.245 1.861 ( -15.306 -8.837 13.235) 22.080 2.974 ( -11.865 -6.850 -14.128) 19.680 3.212 ( -8.950 -5.167 -10.636) 14.830 3.692 ( -24.441 -14.111 12.896) 31.029 4.139 ( -0.394 -0.227 2.112) 2.161 4.805 ( -11.079 -6.397 -2.909) 13.120 4.914 ( -4.741 -2.737 -9.592) 11.044 5.666 ( 10.417 6.015 1.609) 12.136 10.165 ( 10.912 6.300 1.292) 12.666 10.834 ( 8.944 5.164 1.754) 10.476 11.765 ( 11.906 6.874 -15.892) 21.013 12.074 ( -1.920 -1.108 -0.512) 2.275 13.898 ( -13.169 -7.603 -2.663) 15.437 14.620 ( 13.897 8.023 19.358) 25.144 ======================= Grid point 495 (87/165) ======================= q-point: (-0.13 0.00 0.29) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 4.63e-04 3.35e-04 3.35e-04 Number of triplets: 424 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.384 ( -9.158 -5.287 21.103) 23.604 1.534 ( -12.338 -7.124 22.684) 26.787 2.667 ( -16.010 -9.244 4.663) 19.066 3.026 ( -7.239 -4.180 -13.132) 15.567 3.169 ( -19.556 -11.291 2.670) 22.738 4.135 ( -0.040 -0.023 2.333) 2.334 4.522 ( -12.633 -7.293 -1.132) 14.631 4.859 ( -0.564 -0.325 -21.518) 21.528 5.989 ( 18.241 10.531 8.125) 22.576 10.366 ( 6.528 3.769 2.701) 8.007 10.945 ( -0.843 -0.487 -2.635) 2.809 11.983 ( 6.847 3.953 -12.520) 14.808 12.055 ( 0.196 0.113 -1.885) 1.899 13.536 ( -17.750 -10.248 -1.051) 20.523 15.063 ( 24.929 14.393 19.339) 34.679 ======================= Grid point 496 (88/165) ======================= q-point: (-0.07 0.00 0.29) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 4.63e-04 3.35e-04 3.35e-04 Number of triplets: 424 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.238 ( -3.291 -1.900 26.044) 26.320 1.333 ( -5.279 -3.048 28.601) 29.244 2.260 ( -17.309 -9.994 33.822) 39.286 2.858 ( -7.840 -4.526 -13.298) 16.087 2.886 ( -4.999 -2.886 -14.788) 15.874 4.137 ( 0.262 0.152 2.276) 2.296 4.264 ( -9.157 -5.287 0.154) 10.575 4.872 ( 1.213 0.700 -30.009) 30.041 6.495 ( 24.540 14.168 12.932) 31.147 10.461 ( 1.970 1.137 4.228) 4.801 10.735 ( -16.719 -9.653 -3.282) 19.583 12.077 ( 1.513 0.873 -3.312) 3.744 12.088 ( 2.898 1.673 -5.836) 6.728 13.164 ( -12.910 -7.454 -0.716) 14.925 15.682 ( 25.823 14.909 10.865) 31.735 ======================= Grid point 498 (89/165) ======================= q-point: ( 0.07 0.07 0.29) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 4.63e-04 3.35e-04 3.35e-04 Number of triplets: 788 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.358 ( 8.186 10.799 20.778) 24.806 1.518 ( 10.558 8.349 24.837) 28.250 2.550 ( 9.537 18.652 17.687) 27.417 2.855 ( -3.860 9.094 -11.646) 15.271 3.163 ( 13.919 12.995 -8.681) 20.928 4.156 ( 2.216 -0.536 1.951) 3.001 4.407 ( 2.748 12.419 -0.288) 12.723 4.847 ( -1.356 -0.439 -23.814) 23.857 6.097 ( -13.068 -20.832 10.218) 26.630 10.348 ( -7.261 -3.308 3.342) 8.651 10.995 ( 9.172 3.956 -3.635) 10.630 11.840 ( -16.202 -7.201 -6.216) 18.788 12.140 ( 2.348 -0.138 -4.497) 5.075 13.412 ( 7.984 16.806 0.242) 18.608 15.310 ( -5.990 -25.535 14.771) 30.102 ======================= Grid point 499 (90/165) ======================= q-point: ( 0.13 0.07 0.29) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 4.63e-04 3.35e-04 3.35e-04 Number of triplets: 788 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.707 ( 16.214 14.517 11.090) 24.426 1.821 ( 13.467 10.475 20.308) 26.524 2.833 ( 3.692 6.926 -12.777) 14.995 2.995 ( 9.784 16.538 2.597) 19.390 3.562 ( 15.003 15.303 -2.350) 21.559 4.197 ( 3.231 -0.591 1.436) 3.585 4.577 ( 2.847 11.603 2.689) 12.246 4.844 ( 0.827 2.061 -14.464) 14.634 5.722 ( -11.425 -11.731 3.400) 16.725 10.167 ( -8.989 -5.258 2.114) 10.627 11.024 ( -3.916 -10.148 5.839) 12.345 11.466 ( -15.063 -6.975 -12.863) 21.000 12.171 ( 0.867 1.300 -3.133) 3.501 13.677 ( 5.174 11.644 3.573) 13.233 15.069 ( 0.624 -14.088 9.342) 16.915 ======================= Grid point 500 (91/165) ======================= q-point: ( 0.20 0.07 0.29) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 4.63e-04 3.35e-04 3.35e-04 Number of triplets: 788 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.139 ( 16.952 13.382 4.080) 21.979 2.166 ( 13.465 12.012 15.062) 23.505 2.931 ( 1.398 7.949 -11.086) 13.713 3.375 ( 15.538 11.633 -12.771) 23.235 3.933 ( 10.965 13.412 3.700) 17.715 4.257 ( 4.315 0.129 1.319) 4.514 4.726 ( 1.407 10.031 8.188) 13.025 4.918 ( 4.187 3.647 -6.485) 8.538 5.493 ( -4.659 -5.196 -0.897) 7.037 9.938 ( -10.788 -6.724 1.082) 12.758 10.702 ( -15.467 -12.898 6.613) 21.197 11.243 ( -6.038 -6.759 -11.988) 15.029 12.205 ( 0.983 2.756 -1.598) 3.334 13.815 ( 1.073 6.612 5.564) 8.708 15.006 ( 3.272 -8.315 3.074) 9.450 ======================= Grid point 501 (92/165) ======================= q-point: ( 0.27 0.07 0.29) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 4.63e-04 3.35e-04 3.35e-04 Number of triplets: 788 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.476 ( 8.727 11.037 3.903) 14.602 2.537 ( 15.155 10.569 1.674) 18.552 3.065 ( 4.221 10.395 -3.243) 11.679 3.691 ( 8.844 6.913 -21.395) 24.161 4.192 ( 8.970 5.106 6.833) 12.378 4.359 ( 4.622 5.500 1.513) 7.342 4.775 ( -3.896 4.609 7.182) 9.381 5.068 ( 7.744 5.592 -0.405) 9.561 5.491 ( 6.403 1.264 1.658) 6.734 9.674 ( -11.697 -7.248 0.820) 13.785 10.355 ( -11.316 -8.618 2.096) 14.378 11.063 ( -6.688 -8.348 -7.279) 12.938 12.260 ( 1.396 4.217 -0.659) 4.491 13.870 ( -0.137 3.932 5.563) 6.814 14.976 ( 1.339 -6.968 -0.654) 7.126 ======================= Grid point 502 (93/165) ======================= q-point: ( 0.33 0.07 0.29) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 4.63e-04 3.35e-04 3.35e-04 Number of triplets: 788 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.655 ( 1.404 8.076 -4.981) 9.592 2.866 ( 12.124 8.300 -3.312) 15.061 3.284 ( 7.464 12.505 4.774) 15.326 3.777 ( -2.758 1.363 -9.454) 9.942 4.354 ( 6.412 0.821 -2.261) 6.848 4.504 ( 3.863 7.031 1.270) 8.122 4.756 ( -1.072 3.362 3.978) 5.318 5.256 ( 7.754 4.370 1.151) 8.975 5.684 ( 11.716 3.370 6.619) 13.872 9.413 ( -10.338 -6.511 1.239) 12.280 10.162 ( -3.994 -3.930 -0.913) 5.677 10.853 ( -7.816 -8.471 -4.048) 12.216 12.330 ( 1.028 5.186 -0.393) 5.302 13.904 ( 0.632 2.811 5.279) 6.014 14.904 ( -1.728 -6.947 -3.159) 7.825 ======================= Grid point 503 (94/165) ======================= q-point: ( 0.40 0.07 0.29) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 4.63e-04 3.35e-04 3.35e-04 Number of triplets: 788 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.703 ( -3.509 6.166 -7.144) 10.069 3.087 ( 3.999 6.003 -10.982) 13.139 3.527 ( 5.967 11.079 7.242) 14.519 3.701 ( -3.305 -0.666 5.556) 6.499 4.414 ( -1.098 2.106 -4.708) 5.273 4.612 ( 3.356 2.872 -3.324) 5.528 4.809 ( 2.597 2.655 2.829) 4.669 5.401 ( 5.228 1.765 0.920) 5.594 5.903 ( 10.062 1.017 8.076) 12.942 9.215 ( -5.988 -4.245 1.775) 7.551 10.130 ( 2.042 -0.506 -3.229) 3.854 10.651 ( -6.065 -6.694 -1.089) 9.098 12.388 ( -0.495 5.195 -0.457) 5.238 13.953 ( 2.064 2.605 5.239) 6.204 14.785 ( -4.056 -6.854 -4.876) 9.338 ======================= Grid point 504 (95/165) ======================= q-point: ( 0.47 0.07 0.29) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 4.63e-04 3.35e-04 3.35e-04 Number of triplets: 788 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.668 ( -7.143 5.321 -5.604) 10.523 3.077 ( -9.356 2.459 -13.647) 16.728 3.642 ( 3.224 -0.222 9.364) 9.906 3.756 ( 2.407 8.060 7.831) 11.493 4.373 ( -4.780 0.611 -6.007) 7.701 4.685 ( 2.745 1.906 -3.880) 5.121 4.867 ( 1.617 0.995 2.435) 3.088 5.457 ( 0.705 -1.024 0.120) 1.249 6.016 ( 3.991 -3.429 7.911) 9.501 9.141 ( 0.489 -0.733 1.993) 2.180 10.179 ( 2.616 -0.467 -5.740) 6.325 10.562 ( 2.136 -1.744 1.713) 3.246 12.408 ( -2.688 4.170 -0.478) 4.984 14.026 ( 3.072 2.956 4.988) 6.561 14.641 ( -4.881 -6.276 -5.108) 9.450 ======================= Grid point 506 (96/165) ======================= q-point: (-0.47 0.07 0.29) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 4.63e-04 3.35e-04 3.35e-04 Number of triplets: 788 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.567 ( -10.820 5.344 -2.392) 12.302 2.879 ( -13.569 -0.255 -9.472) 16.550 3.666 ( 0.488 -3.489 4.415) 5.649 3.825 ( -3.209 5.902 5.033) 8.394 4.281 ( -5.065 -1.018 -6.301) 8.148 4.751 ( 2.716 1.531 -2.868) 4.237 4.876 ( -0.884 -0.118 2.846) 2.982 5.409 ( -3.711 -2.805 -1.496) 4.887 5.965 ( -3.363 -7.747 8.001) 11.633 9.219 ( 7.103 2.935 1.726) 7.877 10.202 ( 2.278 -1.081 -4.661) 5.299 10.695 ( 11.283 2.751 -0.227) 11.616 12.378 ( -4.681 2.592 -0.303) 5.360 14.111 ( 3.032 3.557 3.379) 5.767 14.504 ( -4.297 -5.247 -2.369) 7.184 ======================= Grid point 507 (97/165) ======================= q-point: (-0.40 0.07 0.29) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 4.63e-04 3.35e-04 3.35e-04 Number of triplets: 788 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.401 ( -15.001 5.577 1.785) 16.103 2.635 ( -13.277 -2.279 -5.458) 14.535 3.568 ( -6.202 -6.068 -3.201) 9.249 3.755 ( -9.142 1.712 -0.260) 9.305 4.202 ( -2.664 -0.969 -3.144) 4.233 4.724 ( -6.901 -4.021 3.362) 8.665 4.895 ( 3.062 2.445 -0.008) 3.918 5.296 ( -5.687 -2.518 -4.472) 7.660 5.768 ( -8.310 -10.133 8.084) 15.398 9.428 ( 11.991 5.471 1.084) 13.224 10.273 ( 6.811 0.734 -2.139) 7.177 10.952 ( 14.660 2.877 -4.633) 15.642 12.305 ( -5.765 1.303 -0.087) 5.911 14.190 ( 1.580 3.330 -2.530) 4.470 14.399 ( -2.750 -3.081 6.391) 7.609 ======================= Grid point 508 (98/165) ======================= q-point: (-0.33 0.07 0.29) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 4.63e-04 3.35e-04 3.35e-04 Number of triplets: 788 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.166 ( -18.142 4.686 6.150) 19.721 2.378 ( -14.041 -3.232 0.407) 14.413 3.357 ( -10.172 -6.863 -10.995) 16.476 3.569 ( -11.895 -1.638 -6.048) 13.444 4.166 ( -1.155 -0.253 0.234) 1.206 4.457 ( -17.235 -7.255 8.677) 20.614 4.958 ( 0.925 0.051 -2.372) 2.547 5.178 ( -6.392 -1.932 -3.935) 7.751 5.541 ( -4.943 -7.730 4.654) 10.288 9.714 ( 14.145 5.957 0.463) 15.355 10.450 ( 11.508 2.800 0.723) 11.866 11.232 ( 16.016 0.051 -9.393) 18.567 12.218 ( -5.565 1.236 -0.297) 5.709 14.182 ( -3.724 -2.968 -7.961) 9.276 14.394 ( 1.797 5.352 16.040) 17.004 ======================= Grid point 509 (99/165) ======================= q-point: (-0.27 0.07 0.29) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 4.63e-04 3.35e-04 3.35e-04 Number of triplets: 788 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.888 ( -18.890 3.753 10.610) 21.988 2.080 ( -16.908 -3.426 8.652) 19.300 3.110 ( -10.984 -5.939 -15.729) 20.082 3.338 ( -11.817 -3.637 -9.051) 15.322 4.015 ( -24.006 -7.826 10.926) 27.512 4.155 ( -1.306 0.767 2.258) 2.719 4.907 ( -5.498 -2.708 -6.973) 9.284 4.990 ( -9.532 -5.573 0.491) 11.053 5.534 ( 7.766 -0.110 -0.333) 7.774 10.004 ( 13.402 3.958 0.483) 13.983 10.701 ( 12.817 4.472 3.200) 13.947 11.488 ( 16.710 -5.474 -12.715) 21.700 12.153 ( -4.082 2.820 -1.743) 5.259 14.026 ( -8.991 -6.097 -2.170) 11.078 14.546 ( 6.436 10.968 14.996) 19.662 ======================= Grid point 510 (100/165) ======================= q-point: (-0.20 0.07 0.29) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 4.63e-04 3.35e-04 3.35e-04 Number of triplets: 788 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.608 ( -17.702 3.253 14.805) 23.305 1.756 ( -17.175 -1.108 18.169) 25.027 2.863 ( -12.985 -3.802 -10.462) 17.103 3.092 ( -10.915 -7.159 -7.016) 14.819 3.521 ( -25.414 -2.451 6.295) 26.296 4.150 ( -0.788 1.432 2.082) 2.647 4.677 ( -12.871 -6.189 0.200) 14.283 4.868 ( -2.231 -1.917 -15.074) 15.358 5.747 ( 15.640 1.654 3.392) 16.088 10.229 ( 10.404 -0.230 1.585) 10.526 10.934 ( 7.176 5.467 1.958) 9.232 11.688 ( 16.157 -10.789 -11.311) 22.480 12.136 ( -2.104 3.872 -4.336) 6.182 13.755 ( -15.356 -6.156 0.267) 16.547 14.846 ( 15.136 13.374 16.053) 25.801 ======================= Grid point 515 (101/165) ======================= q-point: ( 0.13 0.13 0.29) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 4.63e-04 3.35e-04 3.35e-04 Number of triplets: 788 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.004 ( 16.363 15.157 7.270) 23.459 2.072 ( 11.606 14.478 14.490) 23.543 3.008 ( 0.833 10.501 -14.574) 17.982 3.293 ( 8.082 13.617 -9.475) 18.453 3.922 ( 9.583 20.068 6.352) 23.128 4.189 ( 3.275 0.172 2.672) 4.230 4.828 ( 0.712 12.509 3.461) 12.999 4.911 ( 1.239 5.078 -7.187) 8.887 5.522 ( -6.120 -8.217 -1.012) 10.295 10.024 ( -7.844 -9.540 0.345) 12.355 10.764 ( -7.438 -14.746 6.253) 17.660 11.332 ( -13.097 -7.163 -11.937) 19.114 12.201 ( 2.679 1.903 -2.973) 4.431 13.901 ( -0.829 10.407 2.978) 10.857 14.799 ( 7.837 -12.650 8.216) 16.999 ======================= Grid point 516 (102/165) ======================= q-point: ( 0.20 0.13 0.29) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 4.63e-04 3.35e-04 3.35e-04 Number of triplets: 788 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.403 ( 12.900 12.893 -0.865) 18.259 2.431 ( 13.126 14.655 12.998) 23.580 3.131 ( 1.516 11.622 -8.764) 14.635 3.595 ( 11.518 11.219 -17.633) 23.863 4.149 ( 2.372 4.598 3.181) 6.073 4.328 ( 7.163 10.077 5.935) 13.714 4.901 ( -2.991 5.089 3.055) 6.646 5.033 ( 3.846 9.836 2.426) 10.837 5.415 ( 1.210 -2.619 -2.323) 3.704 9.778 ( -9.585 -9.666 -0.215) 13.615 10.452 ( -11.158 -11.915 3.862) 16.774 11.092 ( -7.473 -8.251 -7.841) 13.616 12.274 ( 2.430 4.256 -1.479) 5.119 13.948 ( -2.782 6.556 3.632) 7.995 14.819 ( 6.684 -10.155 2.733) 12.461 ======================= Grid point 517 (103/165) ======================= q-point: ( 0.27 0.13 0.29) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 4.63e-04 3.35e-04 3.35e-04 Number of triplets: 788 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.698 ( 7.075 10.063 -6.086) 13.724 2.765 ( 9.999 13.666 8.154) 18.795 3.310 ( 5.260 13.440 -0.505) 14.441 3.830 ( 2.311 7.268 -17.363) 18.964 4.234 ( 7.033 1.242 1.811) 7.368 4.522 ( 3.494 8.708 3.476) 10.006 4.858 ( -5.376 3.424 3.221) 7.141 5.194 ( 4.754 6.959 2.733) 8.860 5.516 ( 10.008 0.983 2.564) 10.378 9.515 ( -10.010 -8.958 0.241) 13.435 10.202 ( -6.658 -6.641 0.743) 9.433 10.885 ( -6.826 -9.403 -3.873) 12.248 12.366 ( 2.010 6.405 -0.662) 6.745 13.955 ( -2.373 4.531 3.299) 6.087 14.808 ( 3.263 -9.556 -0.640) 10.118 ======================= Grid point 518 (104/165) ======================= q-point: ( 0.33 0.13 0.29) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 4.63e-04 3.35e-04 3.35e-04 Number of triplets: 788 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.834 ( -1.554 9.311 -6.094) 11.236 3.049 ( 8.791 10.630 1.142) 13.841 3.560 ( 6.822 14.444 4.451) 16.582 3.804 ( -8.272 1.826 -5.165) 9.921 4.404 ( 7.025 4.161 -4.750) 9.446 4.611 ( 0.135 3.718 -0.593) 3.767 4.828 ( -1.654 3.533 2.531) 4.650 5.328 ( 5.121 2.898 1.857) 6.170 5.714 ( 11.581 -0.590 5.810) 12.970 9.279 ( -7.705 -7.063 1.054) 10.506 10.100 ( -0.397 -2.213 -1.109) 2.507 10.678 ( -6.272 -8.957 -1.003) 10.980 12.459 ( 0.315 7.589 -0.514) 7.613 13.969 ( -0.488 3.665 3.296) 4.953 14.742 ( -0.126 -9.151 -3.090) 9.660 ======================= Grid point 519 (105/165) ======================= q-point: ( 0.40 0.13 0.29) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 4.63e-04 3.35e-04 3.35e-04 Number of triplets: 788 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.852 ( -5.935 8.118 -3.742) 10.730 3.243 ( 0.167 10.095 -6.431) 11.971 3.655 ( -7.328 -0.709 3.616) 8.202 3.798 ( 4.510 12.497 6.240) 14.678 4.477 ( -4.075 3.900 -4.975) 7.521 4.650 ( 3.120 0.947 -4.314) 5.407 4.857 ( 0.884 2.205 2.363) 3.351 5.414 ( 3.130 -0.327 0.905) 3.275 5.864 ( 8.400 -4.949 6.287) 11.601 9.135 ( -2.329 -3.826 1.565) 4.745 10.122 ( 3.138 -0.256 -2.820) 4.226 10.522 ( -1.972 -6.241 1.613) 6.741 12.515 ( -2.581 7.218 -0.583) 7.688 14.015 ( 1.726 3.753 3.414) 5.359 14.631 ( -2.371 -8.401 -4.406) 9.778 ======================= Grid point 520 (106/165) ======================= q-point: (-0.53 0.13 0.29) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 4.63e-04 3.35e-04 3.35e-04 Number of triplets: 788 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.801 ( -8.618 7.129 -0.755) 11.210 3.189 ( -16.555 9.046 -9.356) 21.058 3.603 ( 2.385 -3.307 6.801) 7.930 3.944 ( -1.004 10.256 4.605) 11.287 4.384 ( -7.633 -0.011 -6.478) 10.011 4.719 ( 2.974 1.358 -3.465) 4.764 4.884 ( 0.244 0.973 2.351) 2.556 5.423 ( -0.673 -1.973 -0.398) 2.123 5.887 ( 2.335 -9.357 6.435) 11.594 9.134 ( 4.440 -0.035 1.560) 4.706 10.153 ( 1.446 -1.905 -3.556) 4.285 10.536 ( 7.990 -1.034 2.196) 8.350 12.508 ( -5.484 5.494 -0.447) 7.775 14.098 ( 3.033 4.432 2.399) 5.882 14.506 ( -3.014 -7.098 -3.278) 8.379 ======================= Grid point 521 (107/165) ======================= q-point: (-0.47 0.13 0.29) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 4.63e-04 3.35e-04 3.35e-04 Number of triplets: 788 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.701 ( -10.964 6.516 2.536) 13.004 2.937 ( -20.520 6.360 -5.985) 22.301 3.583 ( -1.650 -4.579 1.099) 4.990 3.951 ( -8.350 6.722 0.193) 10.721 4.253 ( -5.270 -2.215 -5.425) 7.881 4.756 ( -0.341 -1.185 -0.330) 1.276 4.891 ( 0.123 1.684 1.914) 2.552 5.363 ( -4.045 -1.251 -2.365) 4.850 5.763 ( -3.963 -12.173 7.015) 14.597 9.278 ( 10.307 2.895 1.029) 10.755 10.172 ( 4.025 -1.807 -2.002) 4.846 10.727 ( 13.232 0.473 -0.796) 13.265 12.441 ( -7.185 3.422 -0.187) 7.960 14.191 ( 2.319 3.396 -2.688) 4.913 14.405 ( -1.780 -3.442 3.430) 5.175 ======================= Grid point 522 (108/165) ======================= q-point: (-0.40 0.13 0.29) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 4.63e-04 3.35e-04 3.35e-04 Number of triplets: 788 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.550 ( -14.690 6.725 7.614) 17.860 2.636 ( -19.983 3.564 -4.194) 20.727 3.447 ( -7.727 -5.772 -5.774) 11.241 3.795 ( -13.994 2.072 -7.428) 15.978 4.183 ( -1.415 -0.923 -0.552) 1.777 4.638 ( -10.128 -4.391 5.021) 12.127 4.935 ( 2.016 1.231 -0.016) 2.362 5.277 ( -5.777 0.931 -3.350) 6.743 5.541 ( -6.309 -12.126 6.090) 14.964 9.522 ( 13.737 3.731 0.187) 14.236 10.275 ( 9.570 -0.587 0.061) 9.588 10.963 ( 14.264 -1.486 -4.643) 15.074 12.343 ( -7.093 2.115 -0.324) 7.409 14.190 ( -1.776 -4.589 -6.120) 7.853 14.428 ( 2.111 7.366 9.947) 12.556 ======================= Grid point 523 (109/165) ======================= q-point: (-0.33 0.13 0.29) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 4.63e-04 3.35e-04 3.35e-04 Number of triplets: 788 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.306 ( -21.960 7.741 8.244) 24.701 2.352 ( -15.969 0.852 3.755) 16.427 3.231 ( -10.166 -5.724 -11.844) 16.625 3.552 ( -15.016 0.150 -11.559) 18.950 4.162 ( -1.354 -0.410 0.971) 1.716 4.345 ( -18.093 -3.458 8.954) 20.482 4.946 ( -1.385 -0.957 -3.106) 3.533 5.122 ( -11.400 -4.621 3.941) 12.917 5.419 ( 3.027 -3.428 -1.666) 4.867 9.795 ( 14.220 1.862 -0.340) 14.346 10.484 ( 14.661 0.406 3.110) 14.993 11.171 ( 13.635 -4.946 -8.578) 16.850 12.255 ( -5.297 1.870 -1.385) 5.786 14.077 ( -4.636 -6.703 -0.508) 8.166 14.580 ( 3.950 12.131 8.221) 15.177 ======================= Grid point 531 (110/165) ======================= q-point: ( 0.20 0.20 0.29) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 4.63e-04 3.35e-04 3.35e-04 Number of triplets: 788 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.630 ( 9.893 10.034 -0.250) 14.093 2.742 ( 13.698 16.535 7.351) 22.695 3.358 ( 2.528 10.582 -5.499) 12.191 3.830 ( 8.722 12.545 -15.925) 22.069 4.175 ( 0.916 0.337 2.408) 2.598 4.563 ( 2.800 10.833 4.992) 12.252 4.938 ( -1.497 -0.077 0.468) 1.571 5.269 ( -0.239 12.230 6.928) 14.059 5.390 ( 2.875 0.212 -2.566) 3.859 9.561 ( -7.128 -12.073 -0.349) 14.025 10.249 ( -7.108 -8.291 1.345) 11.004 10.918 ( -8.143 -9.453 -4.011) 13.105 12.374 ( 4.223 5.833 -0.664) 7.232 14.067 ( -4.522 5.502 -0.162) 7.123 14.621 ( 6.777 -9.595 3.414) 12.233 ======================= Grid point 532 (111/165) ======================= q-point: ( 0.27 0.20 0.29) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 4.63e-04 3.35e-04 3.35e-04 Number of triplets: 788 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.872 ( 7.320 7.990 -4.452) 11.715 3.061 ( 5.123 15.469 7.637) 17.996 3.549 ( 8.146 9.612 1.904) 12.742 3.986 ( -5.184 8.901 -12.405) 16.124 4.279 ( 10.517 3.455 -2.296) 11.306 4.660 ( -0.348 4.985 1.609) 5.250 4.905 ( -2.679 1.483 1.474) 3.398 5.332 ( -1.531 6.710 3.815) 7.869 5.519 ( 9.785 -0.835 2.233) 10.072 9.325 ( -7.177 -9.979 0.315) 12.296 10.103 ( -3.010 -3.175 0.224) 4.381 10.696 ( -6.792 -9.711 -0.570) 11.864 12.506 ( 3.163 7.524 -0.411) 8.172 14.045 ( -3.534 4.643 0.143) 5.837 14.615 ( 3.627 -9.712 -0.079) 10.368 ======================= Grid point 533 (112/165) ======================= q-point: ( 0.33 0.20 0.29) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 4.63e-04 3.35e-04 3.35e-04 Number of triplets: 788 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 3.005 ( -1.365 8.053 -4.068) 9.125 3.267 ( 5.438 10.007 5.834) 12.796 3.761 ( 2.950 4.539 7.260) 9.056 3.932 ( -7.693 12.829 -7.344) 16.664 4.503 ( 8.508 5.170 -6.663) 11.980 4.651 ( -3.843 0.603 -1.642) 4.222 4.888 ( -1.496 2.542 1.568) 3.341 5.371 ( 1.278 1.546 2.269) 3.029 5.656 ( 9.177 -5.232 3.725) 11.201 9.140 ( -4.177 -6.738 0.907) 7.980 10.081 ( 1.481 0.326 -0.142) 1.523 10.504 ( -4.514 -8.680 1.763) 9.941 12.614 ( 0.171 7.767 -0.585) 7.791 14.050 ( -1.057 4.573 0.865) 4.772 14.557 ( 0.714 -9.332 -2.574) 9.707 ======================= Grid point 534 (113/165) ======================= q-point: ( 0.40 0.20 0.29) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 4.63e-04 3.35e-04 3.35e-04 Number of triplets: 788 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 3.003 ( -6.884 7.115 -0.927) 9.943 3.442 ( 4.831 6.446 2.593) 8.462 3.646 ( -14.542 2.731 2.363) 14.984 4.056 ( 0.925 12.882 1.098) 12.962 4.532 ( -8.822 0.087 -5.649) 10.476 4.664 ( 5.173 1.636 -4.804) 7.247 4.898 ( -0.349 1.961 1.753) 2.653 5.400 ( 1.406 -0.671 0.803) 1.753 5.715 ( 6.067 -9.678 4.185) 12.165 9.068 ( 1.562 -2.876 1.119) 3.459 10.121 ( 1.195 0.078 -0.901) 1.499 10.411 ( 3.081 -4.879 3.317) 6.656 12.653 ( -3.962 6.271 -0.658) 7.447 14.103 ( 1.610 4.981 0.871) 5.306 14.465 ( -0.969 -8.135 -3.138) 8.773 ======================= Grid point 536 (114/165) ======================= q-point: (-0.53 0.20 0.29) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 4.63e-04 3.35e-04 3.35e-04 Number of triplets: 788 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.926 ( -9.211 5.529 0.367) 10.749 3.382 ( -20.444 6.019 1.855) 21.392 3.544 ( 2.076 0.611 1.803) 2.817 4.146 ( -3.876 9.814 1.095) 10.608 4.348 ( -9.752 -4.076 -8.720) 13.702 4.735 ( 1.888 0.212 -1.778) 2.602 4.909 ( -0.282 1.371 1.772) 2.258 5.403 ( -0.968 0.737 -0.611) 1.361 5.667 ( 0.880 -12.165 4.997) 13.180 9.137 ( 7.803 0.272 0.921) 7.862 10.112 ( 0.457 -2.068 -0.633) 2.210 10.517 ( 10.973 -0.848 2.094) 11.203 12.605 ( -7.220 3.894 -0.384) 8.212 14.181 ( 1.834 2.316 -2.606) 3.939 14.389 ( 0.054 -3.063 0.926) 3.201 ======================= Grid point 537 (115/165) ======================= q-point: (-0.47 0.20 0.29) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 4.63e-04 3.35e-04 3.35e-04 Number of triplets: 788 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.801 ( -11.009 4.172 0.251) 11.776 3.071 ( -21.529 4.251 4.135) 22.331 3.518 ( -5.263 -0.816 -1.573) 5.553 4.072 ( -14.332 3.536 -10.764) 18.269 4.194 ( -1.746 -2.001 -0.059) 2.656 4.715 ( -3.420 -2.653 1.632) 4.626 4.922 ( 0.685 0.893 1.252) 1.684 5.386 ( -3.702 4.068 -1.331) 5.659 5.512 ( -4.379 -12.269 5.783) 14.253 9.323 ( 12.326 1.388 0.327) 12.408 10.134 ( 4.924 -1.902 -0.059) 5.278 10.719 ( 12.845 -1.067 -0.620) 12.904 12.497 ( -8.307 1.871 -0.222) 8.518 14.162 ( -1.222 -5.554 -4.298) 7.128 14.452 ( 3.842 7.374 4.551) 9.479 ======================= Grid point 548 (116/165) ======================= q-point: ( 0.27 0.27 0.29) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 4.63e-04 3.35e-04 3.35e-04 Number of triplets: 788 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 3.017 ( 7.555 6.678 -1.470) 10.190 3.333 ( -0.469 10.564 6.780) 12.562 3.679 ( 11.379 4.756 4.373) 13.085 4.180 ( -5.907 9.701 -6.070) 12.878 4.357 ( 12.172 4.138 -7.622) 14.945 4.718 ( -1.940 1.105 -0.568) 2.304 4.924 ( -0.082 0.532 1.134) 1.256 5.444 ( -5.160 3.949 2.736) 7.050 5.482 ( 4.198 -2.286 1.919) 5.151 9.142 ( -4.525 -8.057 0.577) 9.259 10.080 ( -0.683 0.759 0.763) 1.275 10.504 ( -5.995 -9.555 1.993) 11.455 12.649 ( 4.125 6.483 -0.453) 7.697 14.136 ( -3.231 4.358 -2.468) 5.960 14.438 ( 2.404 -7.877 0.452) 8.248 ======================= Grid point 549 (117/165) ======================= q-point: ( 0.33 0.27 0.29) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 4.63e-04 3.35e-04 3.35e-04 Number of triplets: 788 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 3.157 ( -0.875 7.430 -0.772) 7.521 3.375 ( 2.330 0.175 5.219) 5.719 3.855 ( -0.409 5.711 10.381) 11.855 4.203 ( -3.352 12.997 -6.198) 14.784 4.536 ( 5.762 -3.334 -5.697) 8.762 4.688 ( -2.936 4.116 -5.453) 7.436 4.929 ( -0.624 1.582 0.668) 1.827 5.394 ( -1.966 0.892 2.218) 3.095 5.523 ( 5.398 -7.504 1.935) 9.444 9.028 ( -1.176 -4.216 0.676) 4.429 10.115 ( 1.495 3.130 1.613) 3.825 10.339 ( -2.271 -7.842 3.294) 8.804 12.746 ( 0.072 5.074 -0.797) 5.137 14.148 ( -0.864 5.339 -1.024) 5.505 14.384 ( 0.745 -7.956 -1.967) 8.229 ======================= Grid point 550 (118/165) ======================= q-point: (-0.60 0.27 0.29) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 4.63e-04 3.35e-04 3.35e-04 Number of triplets: 788 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 3.130 ( -8.176 5.359 0.420) 9.785 3.424 ( 3.736 -4.706 4.142) 7.298 3.793 ( -11.973 7.876 8.168) 16.495 4.275 ( -2.724 7.118 -2.155) 7.920 4.469 ( -5.960 -3.829 -8.273) 10.892 4.714 ( 0.461 1.811 -4.594) 4.959 4.930 ( -0.803 1.114 0.846) 1.613 5.412 ( 1.708 2.644 0.847) 3.260 5.514 ( 3.392 -9.482 2.880) 10.474 9.028 ( 4.172 -1.054 0.681) 4.357 10.121 ( -2.828 -0.153 1.469) 3.190 10.340 ( 8.123 -2.001 3.423) 9.039 12.744 ( -4.655 2.601 -0.756) 5.386 14.189 ( -0.681 1.951 -2.026) 2.894 14.339 ( 2.420 -2.819 -0.980) 3.842 ======================= Grid point 564 (119/165) ======================= q-point: ( 0.33 0.33 0.29) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 4.63e-04 3.35e-04 3.35e-04 Number of triplets: 270 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 3.299 ( -3.089 -6.177 2.110) 7.221 3.299 ( 3.089 6.177 2.110) 7.221 3.931 ( -0.000 -0.000 13.748) 13.748 4.414 ( -3.482 -6.964 -5.400) 9.475 4.414 ( 3.482 6.964 -5.400) 9.475 4.744 ( 0.000 -0.000 -7.586) 7.586 4.948 ( -0.000 -0.000 -0.444) 0.444 5.416 ( -0.876 -1.753 1.838) 2.686 5.416 ( 0.876 1.753 1.838) 2.686 8.985 ( -0.000 -0.000 0.539) 0.539 10.203 ( -2.572 -5.144 3.114) 6.541 10.203 ( 2.572 5.144 3.114) 6.541 12.799 ( -0.000 -0.000 -0.956) 0.956 14.253 ( -2.259 -4.519 -1.696) 5.329 14.253 ( 2.259 4.519 -1.696) 5.329 ======================= Grid point 723 (120/165) ======================= q-point: ( 0.00 0.00 0.43) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 4.63e-04 3.35e-04 3.35e-04 Number of triplets: 165 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.751 ( 0.000 -0.000 18.907) 18.907 1.751 ( 0.000 -0.000 18.907) 18.907 2.454 ( 0.000 -0.000 -15.027) 15.027 2.454 ( 0.000 0.000 -15.027) 15.027 2.888 ( 0.000 0.000 31.916) 31.916 4.177 ( 0.000 -0.000 0.780) 0.780 4.177 ( 0.000 0.000 0.780) 0.780 4.210 ( 0.000 -0.000 -27.730) 27.730 6.993 ( -0.000 -0.000 3.180) 3.180 10.546 ( 0.000 -0.000 2.405) 2.405 10.546 ( 0.000 -0.000 2.405) 2.405 12.046 ( 0.000 0.000 -1.963) 1.963 12.046 ( 0.000 0.000 -1.963) 1.963 12.999 ( 0.000 0.000 -0.316) 0.316 16.041 ( -0.000 -0.000 0.586) 0.586 ======================= Grid point 724 (121/165) ======================= q-point: ( 0.07 0.00 0.43) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 4.63e-04 3.35e-04 3.35e-04 Number of triplets: 424 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.755 ( 3.299 1.905 22.963) 23.277 1.857 ( 6.313 3.645 14.582) 16.302 2.440 ( 1.162 0.671 -11.582) 11.660 2.492 ( 2.412 1.392 -15.372) 15.622 3.083 ( 15.068 8.700 24.705) 30.217 4.186 ( 0.593 0.342 0.250) 0.729 4.240 ( 4.004 2.312 -13.934) 14.681 4.266 ( 6.354 3.668 -9.954) 12.366 6.664 ( -24.285 -14.021 4.068) 28.335 10.482 ( -4.745 -2.740 3.601) 6.557 10.782 ( 15.168 8.758 -0.985) 17.543 11.930 ( -9.798 -5.657 -0.036) 11.314 12.066 ( 0.986 0.569 -2.999) 3.208 13.151 ( 12.695 7.329 -0.363) 14.663 15.826 ( -16.691 -9.637 1.816) 19.359 ======================= Grid point 725 (122/165) ======================= q-point: ( 0.13 0.00 0.43) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 4.63e-04 3.35e-04 3.35e-04 Number of triplets: 424 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.903 ( 9.381 5.416 23.276) 25.673 2.023 ( 7.859 4.538 7.453) 11.744 2.511 ( 5.283 3.050 -4.994) 7.883 2.596 ( 6.712 3.875 -20.819) 22.215 3.492 ( 19.543 11.283 18.601) 29.245 4.206 ( 1.096 0.633 -0.480) 1.354 4.367 ( 7.636 4.409 -16.135) 18.387 4.473 ( 10.873 6.278 0.262) 12.558 6.090 ( -23.453 -13.540 3.636) 27.324 10.333 ( -8.179 -4.722 3.710) 10.147 11.058 ( 7.604 4.390 -4.135) 9.705 11.597 ( -18.942 -10.936 4.121) 22.257 12.092 ( 1.355 0.782 -3.051) 3.429 13.498 ( 15.517 8.959 0.455) 17.923 15.417 ( -16.592 -9.579 0.703) 19.172 ======================= Grid point 726 (123/165) ======================= q-point: ( 0.20 0.00 0.43) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 4.63e-04 3.35e-04 3.35e-04 Number of triplets: 424 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.155 ( 11.838 6.835 15.933) 20.994 2.195 ( 6.920 3.996 -1.446) 8.121 2.685 ( 9.904 5.718 3.944) 12.097 2.800 ( 11.370 6.564 -23.269) 26.717 3.927 ( 17.826 10.292 15.216) 25.597 4.236 ( 1.536 0.887 -1.494) 2.320 4.588 ( 11.427 6.597 -10.779) 17.038 4.728 ( 10.537 6.083 4.842) 13.095 5.656 ( -13.849 -7.996 2.240) 16.148 10.114 ( -10.881 -6.282 2.949) 12.905 11.059 ( -15.883 -9.170 -7.818) 19.937 11.185 ( -7.003 -4.043 10.032) 12.885 12.130 ( 2.033 1.174 -2.344) 3.317 13.784 ( 8.968 5.178 2.614) 10.680 15.129 ( -8.683 -5.013 -3.792) 10.720 ======================= Grid point 727 (124/165) ======================= q-point: ( 0.27 0.00 0.43) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 4.63e-04 3.35e-04 3.35e-04 Number of triplets: 424 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.331 ( 4.963 2.865 -6.817) 8.906 2.408 ( 10.058 5.807 3.514) 12.134 2.952 ( 13.161 7.599 9.692) 18.025 3.111 ( 15.429 8.908 -17.370) 24.883 4.272 ( 1.506 0.870 -2.758) 3.261 4.282 ( 13.124 7.577 12.305) 19.521 4.852 ( 7.301 4.215 -4.131) 9.389 4.889 ( 5.848 3.376 4.789) 8.278 5.519 ( 3.071 1.773 3.096) 4.707 9.848 ( -12.277 -7.088 1.947) 14.310 10.609 ( -18.284 -10.556 2.224) 21.229 11.086 ( -5.542 -3.200 0.603) 6.428 12.185 ( 2.749 1.587 -1.429) 3.481 13.918 ( 3.531 2.039 4.156) 5.822 14.988 ( -4.715 -2.722 -7.281) 9.091 ======================= Grid point 728 (125/165) ======================= q-point: ( 0.33 0.00 0.43) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 4.63e-04 3.35e-04 3.35e-04 Number of triplets: 424 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.423 ( 3.159 1.824 -7.747) 8.563 2.611 ( 7.831 4.521 -5.663) 10.669 3.263 ( 13.708 7.914 11.116) 19.342 3.459 ( 14.048 8.111 -9.239) 18.668 4.298 ( 0.658 0.380 -4.134) 4.203 4.514 ( 6.835 3.946 9.541) 12.382 4.816 ( -2.772 -1.600 3.968) 5.098 5.136 ( 10.748 6.206 -2.215) 12.607 5.724 ( 12.087 6.978 5.734) 15.088 9.571 ( -11.654 -6.729 1.253) 13.515 10.277 ( -10.654 -6.151 2.177) 12.493 10.927 ( -8.012 -4.626 -0.013) 9.252 12.251 ( 2.987 1.725 -0.751) 3.530 13.976 ( 2.040 1.178 4.599) 5.167 14.881 ( -5.030 -2.904 -8.449) 10.252 ======================= Grid point 729 (126/165) ======================= q-point: ( 0.40 0.00 0.43) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 4.63e-04 3.35e-04 3.35e-04 Number of triplets: 424 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.475 ( 1.418 0.819 -6.558) 6.759 2.758 ( 4.741 2.737 -9.323) 10.812 3.557 ( 11.744 6.780 10.475) 17.136 3.715 ( 8.039 4.641 -1.306) 9.374 4.295 ( -1.030 -0.595 -5.399) 5.528 4.584 ( 0.463 0.268 4.953) 4.981 4.820 ( 2.683 1.549 2.730) 4.129 5.348 ( 7.498 4.329 -0.626) 8.680 5.988 ( 10.130 5.849 5.645) 12.988 9.336 ( -8.523 -4.921 1.001) 9.892 10.120 ( -3.543 -2.045 0.468) 4.117 10.744 ( -7.466 -4.310 0.501) 8.635 12.314 ( 2.352 1.358 -0.411) 2.747 14.025 ( 2.399 1.385 4.557) 5.333 14.754 ( -5.947 -3.434 -7.869) 10.444 ======================= Grid point 730 (127/165) ======================= q-point: ( 0.47 0.00 0.43) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 4.63e-04 3.35e-04 3.35e-04 Number of triplets: 424 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.487 ( -0.418 -0.241 -4.363) 4.390 2.815 ( 0.123 0.071 -7.967) 7.969 3.781 ( 7.413 4.280 8.461) 12.035 3.829 ( 2.306 1.332 3.750) 4.600 4.251 ( -2.728 -1.575 -5.872) 6.663 4.596 ( 1.062 0.613 -0.388) 1.286 4.881 ( 2.022 1.168 1.547) 2.801 5.465 ( 2.560 1.478 0.193) 2.962 6.157 ( 4.306 2.486 4.130) 6.464 9.200 ( -3.128 -1.806 0.968) 3.740 10.088 ( 0.079 0.046 -1.883) 1.886 10.619 ( -2.803 -1.618 1.006) 3.389 12.352 ( 0.862 0.498 -0.264) 1.030 14.083 ( 2.419 1.397 3.710) 4.644 14.625 ( -4.910 -2.835 -5.164) 7.669 ======================= Grid point 731 (128/165) ======================= q-point: (-0.47 0.00 0.43) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 4.63e-04 3.35e-04 3.35e-04 Number of triplets: 424 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.455 ( -2.323 -1.341 -1.431) 3.041 2.767 ( -4.057 -2.342 -3.414) 5.796 3.824 ( -2.976 -1.718 3.705) 5.053 3.864 ( -0.902 -0.521 2.257) 2.486 4.196 ( -1.276 -0.737 -2.357) 2.780 4.635 ( 2.406 1.389 -3.577) 4.529 4.901 ( -0.363 -0.209 -0.190) 0.460 5.459 ( -3.046 -1.759 0.586) 3.566 6.174 ( -2.873 -1.659 2.612) 4.223 9.201 ( 3.254 1.879 0.855) 3.854 10.102 ( 1.182 0.683 -3.221) 3.498 10.636 ( 4.183 2.415 -0.349) 4.843 12.350 ( -1.025 -0.592 -0.111) 1.189 14.119 ( 0.452 0.261 0.461) 0.697 14.555 ( -0.889 -0.513 1.085) 1.494 ======================= Grid point 732 (129/165) ======================= q-point: (-0.40 0.00 0.43) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 4.63e-04 3.35e-04 3.35e-04 Number of triplets: 424 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.381 ( -4.164 -2.404 2.199) 5.288 2.646 ( -6.213 -3.587 0.923) 7.233 3.679 ( -9.909 -5.721 1.639) 11.558 3.741 ( -8.965 -5.176 -5.814) 11.873 4.198 ( 0.813 0.469 2.798) 2.951 4.703 ( 2.799 1.616 -5.322) 6.227 4.869 ( -1.926 -1.112 -1.545) 2.708 5.332 ( -7.882 -4.550 0.321) 9.107 6.033 ( -9.192 -5.307 1.673) 10.745 9.342 ( 8.830 5.098 0.476) 10.207 10.162 ( 4.671 2.697 -3.488) 6.423 10.786 ( 8.362 4.828 -3.061) 10.130 12.307 ( -2.657 -1.534 0.199) 3.075 14.104 ( -1.411 -0.815 -3.339) 3.715 14.582 ( 2.759 1.593 8.334) 8.922 ======================= Grid point 733 (130/165) ======================= q-point: (-0.33 0.00 0.43) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 4.63e-04 3.35e-04 3.35e-04 Number of triplets: 424 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.267 ( -5.784 -3.340 6.486) 9.310 2.498 ( -6.535 -3.773 4.152) 8.613 3.381 ( -15.770 -9.105 -1.325) 18.258 3.494 ( -12.113 -6.994 -9.948) 17.164 4.211 ( 0.151 0.087 3.765) 3.769 4.662 ( -7.262 -4.193 -2.765) 8.830 4.888 ( 3.179 1.835 -2.924) 4.693 5.121 ( -9.672 -5.584 -2.283) 11.399 5.781 ( -12.113 -6.993 0.976) 14.021 9.587 ( 12.268 7.083 -0.206) 14.167 10.332 ( 10.290 5.941 -2.776) 12.202 10.993 ( 9.512 5.492 -6.030) 12.530 12.235 ( -3.520 -2.032 0.712) 4.127 14.066 ( -1.965 -1.135 -4.759) 5.273 14.660 ( 3.869 2.234 12.751) 13.511 ======================= Grid point 734 (131/165) ======================= q-point: (-0.27 0.00 0.43) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 4.63e-04 3.35e-04 3.35e-04 Number of triplets: 424 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.121 ( -6.901 -3.984 11.237) 13.775 2.356 ( -5.805 -3.352 8.609) 10.911 2.990 ( -17.802 -10.278 -6.355) 21.516 3.209 ( -12.573 -7.259 -12.773) 19.338 4.206 ( -0.506 -0.292 3.331) 3.382 4.406 ( -14.940 -8.625 3.574) 17.617 4.808 ( -10.163 -5.868 -4.611) 12.609 5.014 ( -2.350 -1.357 -5.369) 6.016 5.561 ( -3.987 -2.302 -0.258) 4.610 9.880 ( 13.076 7.549 -1.005) 15.132 10.619 ( 14.126 8.155 0.659) 16.324 11.211 ( 9.662 5.578 -10.295) 15.181 12.154 ( -3.417 -1.973 1.297) 4.153 14.001 ( -4.388 -2.534 -4.419) 6.724 14.764 ( 5.841 3.373 14.248) 15.763 ======================= Grid point 735 (132/165) ======================= q-point: (-0.20 0.00 0.43) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 4.63e-04 3.35e-04 3.35e-04 Number of triplets: 424 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.961 ( -6.926 -3.999 15.892) 17.791 2.228 ( -5.847 -3.376 19.036) 20.198 2.613 ( -14.187 -8.191 -16.156) 23.008 2.936 ( -11.177 -6.453 -14.970) 19.765 3.997 ( -20.369 -11.760 11.454) 26.161 4.192 ( -0.613 -0.354 2.580) 2.676 4.569 ( -9.978 -5.761 -12.019) 16.650 4.823 ( -12.758 -7.366 -3.455) 15.132 5.684 ( 13.286 7.671 -0.225) 15.343 10.163 ( 11.404 6.584 -1.435) 13.246 10.905 ( 8.913 5.146 5.437) 11.639 11.454 ( 12.279 7.089 -14.168) 20.044 12.086 ( -2.468 -1.425 1.575) 3.256 13.834 ( -10.775 -6.221 -2.655) 12.721 14.962 ( 12.352 7.132 12.432) 18.921 ======================= Grid point 736 (133/165) ======================= q-point: (-0.13 0.00 0.43) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 4.63e-04 3.35e-04 3.35e-04 Number of triplets: 424 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.819 ( -5.193 -2.998 19.411) 20.316 2.062 ( -8.818 -5.091 25.779) 27.717 2.398 ( -4.267 -2.464 -20.580) 21.162 2.709 ( -8.647 -4.992 -16.312) 19.125 3.514 ( -21.121 -12.194 18.254) 30.463 4.180 ( -0.371 -0.214 1.854) 1.903 4.370 ( -7.265 -4.195 -18.014) 19.872 4.519 ( -12.817 -7.400 -3.134) 15.129 6.103 ( 22.764 13.143 2.482) 26.403 10.386 ( 7.882 4.550 -0.937) 9.149 10.964 ( -4.013 -2.317 3.742) 5.956 11.753 ( 12.637 7.296 -9.799) 17.577 12.045 ( -1.086 -0.627 1.062) 1.643 13.511 ( -16.714 -9.650 -0.955) 19.323 15.342 ( 20.462 11.814 8.079) 24.970 ======================= Grid point 737 (134/165) ======================= q-point: (-0.07 0.00 0.43) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 4.63e-04 3.35e-04 3.35e-04 Number of triplets: 424 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.739 ( -1.643 -0.949 20.602) 20.689 1.868 ( -7.294 -4.211 19.263) 21.023 2.385 ( 2.260 1.305 -13.004) 13.263 2.546 ( -5.620 -3.245 -16.432) 17.667 3.084 ( -15.382 -8.881 25.430) 31.019 4.175 ( -0.061 -0.035 1.268) 1.270 4.245 ( -3.773 -2.178 -19.541) 20.021 4.276 ( -7.688 -4.439 -5.882) 10.649 6.666 ( 24.043 13.881 3.908) 28.036 10.516 ( 3.503 2.022 0.578) 4.086 10.744 ( -13.392 -7.732 2.248) 15.626 11.978 ( 6.572 3.795 -4.304) 8.724 12.035 ( 0.114 0.066 -0.327) 0.353 13.151 ( -12.768 -7.371 -0.359) 14.747 15.814 ( 18.175 10.493 3.000) 21.200 ======================= Grid point 739 (135/165) ======================= q-point: ( 0.07 0.07 0.43) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 4.63e-04 3.35e-04 3.35e-04 Number of triplets: 788 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.817 ( 5.605 4.692 20.898) 22.139 1.999 ( 4.219 9.942 17.784) 20.806 2.415 ( 4.850 0.382 -14.159) 14.971 2.621 ( 0.702 8.846 -16.201) 18.472 3.381 ( 10.876 20.037 19.936) 30.286 4.181 ( 0.885 -0.077 -0.440) 0.992 4.347 ( 4.322 6.787 -19.527) 21.120 4.413 ( 4.466 11.636 0.217) 12.466 6.242 ( -14.669 -24.625 3.545) 28.882 10.406 ( -5.881 -5.826 1.714) 8.454 10.968 ( 8.112 7.441 -0.100) 11.009 11.756 ( -13.019 -12.268 -1.931) 17.992 12.068 ( 2.212 0.275 -2.103) 3.065 13.408 ( 9.468 16.986 -0.292) 19.449 15.496 ( -9.457 -21.018 4.046) 23.400 ======================= Grid point 740 (136/165) ======================= q-point: ( 0.13 0.07 0.43) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 4.63e-04 3.35e-04 3.35e-04 Number of triplets: 788 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.012 ( 10.083 6.066 14.883) 18.973 2.192 ( 5.312 11.734 11.757) 17.439 2.560 ( 9.574 4.227 -8.899) 13.738 2.756 ( 4.165 10.371 -17.608) 20.855 3.791 ( 13.707 17.926 15.778) 27.535 4.207 ( 2.085 0.137 -0.928) 2.286 4.519 ( 6.653 9.321 -13.586) 17.768 4.642 ( 8.327 11.176 2.761) 14.208 5.785 ( -13.919 -15.671 2.164) 21.071 10.214 ( -8.607 -7.684 2.093) 11.727 11.103 ( 3.555 -0.596 -1.832) 4.044 11.323 ( -19.757 -16.229 1.962) 25.643 12.112 ( 1.994 1.568 -2.312) 3.433 13.721 ( 8.271 12.211 1.143) 14.793 15.173 ( -6.872 -13.618 0.706) 15.270 ======================= Grid point 741 (137/165) ======================= q-point: ( 0.20 0.07 0.43) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 4.63e-04 3.35e-04 3.35e-04 Number of triplets: 788 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.240 ( 9.102 5.367 1.659) 10.695 2.398 ( 4.218 12.989 5.943) 14.894 2.821 ( 12.741 8.703 2.890) 15.698 2.980 ( 10.099 11.049 -18.214) 23.576 4.155 ( 10.311 10.205 11.651) 18.607 4.260 ( 3.458 3.531 -0.561) 4.975 4.749 ( 9.369 8.095 -8.382) 14.952 4.876 ( 5.122 9.555 6.130) 12.455 5.503 ( -4.101 -6.826 1.417) 8.089 9.967 ( -10.564 -8.702 1.562) 13.775 10.819 ( -19.807 -14.102 2.014) 24.397 11.094 ( -0.920 -5.482 -0.060) 5.558 12.170 ( 2.126 3.014 -1.695) 4.059 13.905 ( 2.880 6.371 3.221) 7.698 14.994 ( -2.397 -8.114 -4.155) 9.426 ======================= Grid point 742 (138/165) ======================= q-point: ( 0.27 0.07 0.43) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 4.63e-04 3.35e-04 3.35e-04 Number of triplets: 788 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.417 ( 4.610 6.758 -5.688) 9.964 2.586 ( 3.535 11.606 -1.103) 12.183 3.138 ( 12.427 11.112 9.407) 19.142 3.304 ( 14.076 10.333 -13.641) 22.158 4.268 ( 2.701 -0.486 -1.031) 2.932 4.457 ( 6.764 8.779 8.296) 13.844 4.876 ( -3.042 0.713 2.568) 4.044 5.038 ( 7.660 8.974 -1.521) 11.896 5.563 ( 11.574 2.302 4.107) 12.495 9.693 ( -11.162 -8.444 0.972) 14.030 10.408 ( -13.698 -9.760 2.546) 17.010 10.980 ( -4.841 -6.884 -0.290) 8.421 12.243 ( 2.047 4.356 -0.991) 4.914 13.973 ( 0.563 3.071 4.218) 5.248 14.894 ( -1.851 -6.453 -6.977) 9.682 ======================= Grid point 743 (139/165) ======================= q-point: ( 0.33 0.07 0.43) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 4.63e-04 3.35e-04 3.35e-04 Number of triplets: 788 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.533 ( -0.222 9.342 -5.195) 10.692 2.744 ( 2.761 9.072 -7.788) 12.271 3.451 ( 11.032 10.932 10.167) 18.563 3.610 ( 10.558 6.756 -6.022) 13.906 4.298 ( 1.136 0.120 -3.718) 3.889 4.588 ( 1.103 3.209 6.467) 7.303 4.822 ( -1.593 1.898 2.713) 3.675 5.255 ( 8.337 5.528 -1.038) 10.057 5.823 ( 13.678 2.749 5.476) 14.988 9.435 ( -9.680 -6.969 0.766) 11.952 10.168 ( -6.136 -4.759 1.472) 7.904 10.810 ( -6.514 -6.769 0.177) 9.395 12.320 ( 1.234 5.187 -0.542) 5.359 14.008 ( 1.158 1.813 4.386) 4.886 14.787 ( -3.376 -6.297 -7.642) 10.462 ======================= Grid point 744 (140/165) ======================= q-point: ( 0.40 0.07 0.43) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 4.63e-04 3.35e-04 3.35e-04 Number of triplets: 788 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.595 ( -4.279 11.029 -2.862) 12.171 2.844 ( -0.426 6.233 -10.143) 11.913 3.709 ( 7.550 7.315 8.805) 13.713 3.786 ( 5.151 3.362 1.711) 6.384 4.302 ( -2.193 1.681 -5.722) 6.354 4.594 ( -0.485 0.551 1.944) 2.078 4.859 ( 1.994 1.971 2.099) 3.502 5.413 ( 5.287 2.127 -0.057) 5.699 6.042 ( 9.931 -0.587 4.584) 10.954 9.244 ( -5.538 -4.386 0.848) 7.115 10.088 ( -0.755 -1.114 -0.520) 1.443 10.650 ( -4.534 -4.948 0.931) 6.776 12.379 ( -0.440 5.154 -0.336) 5.184 14.054 ( 2.298 1.426 4.056) 4.875 14.661 ( -4.023 -5.758 -6.440) 9.530 ======================= Grid point 745 (141/165) ======================= q-point: ( 0.47 0.07 0.43) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 4.63e-04 3.35e-04 3.35e-04 Number of triplets: 788 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.605 ( -7.702 11.802 -0.591) 14.105 2.842 ( -4.973 2.827 -7.323) 9.292 3.805 ( 1.917 -2.439 5.117) 5.984 3.897 ( 0.788 6.023 4.541) 7.584 4.253 ( -4.688 1.576 -4.404) 6.622 4.613 ( 1.752 0.995 -2.304) 3.060 4.898 ( 0.802 0.491 0.685) 1.164 5.467 ( 0.378 -1.148 0.450) 1.289 6.134 ( 3.696 -4.807 3.065) 6.794 9.173 ( 0.555 -0.919 0.905) 1.404 10.089 ( 0.755 0.044 -2.455) 2.569 10.589 ( 1.703 -1.345 0.763) 2.300 12.401 ( -2.561 4.238 -0.187) 4.955 14.104 ( 1.793 0.775 2.140) 2.898 14.557 ( -1.834 -3.833 -2.356) 4.858 ======================= Grid point 747 (142/165) ======================= q-point: (-0.47 0.07 0.43) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 4.63e-04 3.35e-04 3.35e-04 Number of triplets: 788 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.563 ( -10.916 11.729 1.228) 16.070 2.743 ( -7.529 -0.217 -1.801) 7.744 3.748 ( -4.398 -5.457 3.226) 7.715 3.866 ( -8.319 0.412 -3.162) 8.909 4.212 ( -1.551 1.707 1.267) 2.632 4.671 ( 2.981 2.173 -4.475) 5.799 4.893 ( -1.363 -0.412 -0.858) 1.663 5.403 ( -4.959 -3.560 0.520) 6.127 6.071 ( -3.184 -8.520 1.955) 9.304 9.246 ( 6.765 2.532 0.713) 7.258 10.115 ( 2.628 0.650 -3.084) 4.104 10.678 ( 7.699 1.724 -1.366) 8.007 12.375 ( -4.441 2.800 0.053) 5.251 14.117 ( -0.538 -0.311 -1.957) 2.054 14.539 ( 2.426 -0.986 4.738) 5.413 ======================= Grid point 748 (143/165) ======================= q-point: (-0.40 0.07 0.43) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 4.63e-04 3.35e-04 3.35e-04 Number of triplets: 788 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.458 ( -13.276 8.721 2.752) 16.120 2.605 ( -7.916 0.024 3.634) 8.710 3.538 ( -12.149 -8.156 0.805) 14.655 3.658 ( -13.124 -3.476 -8.616) 16.080 4.214 ( -0.213 0.802 3.496) 3.593 4.716 ( -1.511 -0.716 -4.235) 4.553 4.873 ( 0.345 1.907 -2.000) 2.785 5.240 ( -9.155 -4.020 -0.485) 10.011 5.871 ( -8.496 -10.786 1.359) 13.798 9.442 ( 11.418 4.800 0.167) 12.387 10.217 ( 7.906 2.721 -2.902) 8.850 10.857 ( 10.259 2.170 -3.967) 11.212 12.309 ( -5.477 1.382 0.408) 5.663 14.093 ( -1.638 -0.183 -4.329) 4.632 14.601 ( 4.476 0.531 10.070) 11.033 ======================= Grid point 749 (144/165) ======================= q-point: (-0.33 0.07 0.43) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 4.63e-04 3.35e-04 3.35e-04 Number of triplets: 788 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.292 ( -12.827 3.683 5.844) 14.569 2.478 ( -8.773 2.930 7.751) 12.067 3.194 ( -17.084 -9.537 -3.061) 19.803 3.376 ( -14.296 -5.256 -11.592) 19.141 4.212 ( -0.487 -0.033 3.284) 3.320 4.571 ( -11.302 -4.558 0.169) 12.188 4.898 ( -3.579 -1.905 -1.797) 4.434 5.071 ( -5.573 1.790 -4.579) 7.431 5.607 ( -8.125 -10.122 0.612) 12.994 9.711 ( 13.789 5.219 -0.622) 14.757 10.447 ( 13.979 5.598 -1.021) 15.093 11.053 ( 10.919 0.256 -6.879) 12.908 12.223 ( -5.406 0.522 0.735) 5.480 14.056 ( -3.070 0.065 -4.403) 5.368 14.694 ( 5.312 1.582 12.229) 13.427 ======================= Grid point 750 (145/165) ======================= q-point: (-0.27 0.07 0.43) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 4.63e-04 3.35e-04 3.35e-04 Number of triplets: 788 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.108 ( -11.383 1.448 10.561) 15.595 2.357 ( -9.308 3.440 13.976) 17.141 2.803 ( -17.129 -8.096 -10.258) 21.544 3.083 ( -13.237 -5.612 -13.921) 20.013 4.195 ( -2.135 -1.390 3.745) 4.529 4.259 ( -17.697 -5.212 6.139) 19.443 4.715 ( -11.061 -2.902 -7.511) 13.682 4.972 ( -10.915 -3.096 -2.890) 11.708 5.529 ( 7.992 -0.971 -0.664) 8.078 9.996 ( 13.797 3.885 -1.074) 14.374 10.774 ( 14.824 7.721 3.813) 17.144 11.236 ( 12.881 -3.316 -10.912) 17.205 12.143 ( -4.402 0.533 0.633) 4.479 13.964 ( -7.878 -1.373 -2.859) 8.492 14.834 ( 8.802 4.000 11.249) 14.833 ======================= Grid point 751 (146/165) ======================= q-point: (-0.20 0.07 0.43) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 4.63e-04 3.35e-04 3.35e-04 Number of triplets: 788 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.940 ( -9.644 1.492 15.983) 18.727 2.207 ( -11.130 0.043 23.274) 25.799 2.505 ( -10.403 -1.723 -19.730) 22.370 2.825 ( -10.830 -4.818 -15.704) 19.676 3.819 ( -23.448 -5.640 14.548) 28.165 4.187 ( -0.840 0.127 0.828) 1.186 4.508 ( -10.717 -0.547 -13.428) 17.189 4.690 ( -14.611 -5.581 -1.761) 15.740 5.798 ( 20.328 3.029 1.057) 20.580 10.242 ( 11.622 1.161 -0.419) 11.687 11.006 ( 2.378 5.389 4.820) 7.611 11.472 ( 19.815 -4.711 -9.507) 22.476 12.089 ( -2.896 1.209 -0.368) 3.159 13.741 ( -15.602 -2.991 -0.981) 15.916 15.099 ( 16.613 6.098 7.893) 19.377 ======================= Grid point 756 (147/165) ======================= q-point: ( 0.13 0.13 0.43) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 4.63e-04 3.35e-04 3.35e-04 Number of triplets: 788 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.155 ( 8.756 8.490 7.058) 14.091 2.434 ( 8.219 11.389 16.655) 21.786 2.716 ( 8.309 12.205 -11.744) 18.865 2.991 ( 3.862 13.464 -14.896) 20.447 4.140 ( 5.274 13.334 10.263) 17.634 4.233 ( 4.346 5.526 0.803) 7.076 4.699 ( 6.288 8.765 -8.362) 13.649 4.907 ( 5.214 14.724 1.464) 15.688 5.514 ( -7.179 -11.065 0.009) 13.190 10.026 ( -7.542 -11.255 -0.008) 13.548 10.906 ( -6.387 -18.864 6.852) 21.062 11.114 ( -10.197 -4.300 -8.548) 13.983 12.159 ( 2.821 3.279 -1.040) 4.449 13.934 ( 2.955 8.659 0.588) 9.169 14.923 ( -1.061 -11.136 3.213) 11.639 ======================= Grid point 757 (148/165) ======================= q-point: ( 0.20 0.13 0.43) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 4.63e-04 3.35e-04 3.35e-04 Number of triplets: 788 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.383 ( 7.656 8.904 -1.229) 11.807 2.678 ( 4.246 15.125 7.857) 17.565 3.025 ( 13.437 11.691 -0.602) 17.821 3.228 ( 7.945 13.935 -13.699) 21.094 4.222 ( 1.996 0.436 1.776) 2.707 4.454 ( 5.534 11.604 5.925) 14.155 4.869 ( 4.695 4.198 -3.520) 7.215 5.109 ( -0.304 13.266 3.178) 13.644 5.399 ( 5.575 -3.615 0.537) 6.666 9.773 ( -8.985 -10.773 -0.050) 14.028 10.529 ( -13.176 -14.556 2.649) 19.812 10.979 ( -3.744 -6.068 -2.240) 7.474 12.250 ( 2.896 5.085 -0.852) 5.914 14.013 ( -0.523 4.324 2.478) 5.011 14.827 ( 0.413 -8.526 -1.934) 8.752 ======================= Grid point 758 (149/165) ======================= q-point: ( 0.27 0.13 0.43) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 4.63e-04 3.35e-04 3.35e-04 Number of triplets: 788 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.588 ( 5.216 9.970 -3.778) 11.869 2.867 ( -0.570 16.880 0.207) 16.891 3.375 ( 12.917 12.354 6.602) 19.054 3.508 ( 9.437 10.172 -11.448) 17.988 4.260 ( 2.638 -0.039 -0.216) 2.647 4.608 ( 1.979 6.232 4.875) 8.156 4.896 ( -3.247 1.233 0.904) 3.589 5.215 ( 2.590 8.734 -0.206) 9.112 5.594 ( 14.400 0.548 3.769) 14.896 9.517 ( -9.035 -9.351 0.049) 13.003 10.231 ( -8.153 -7.840 1.780) 11.450 10.836 ( -5.059 -7.450 -0.460) 9.017 12.354 ( 2.207 6.771 -0.545) 7.143 14.028 ( -0.970 2.345 3.340) 4.195 14.747 ( -0.546 -8.089 -4.906) 9.476 ======================= Grid point 759 (150/165) ======================= q-point: ( 0.33 0.13 0.43) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 4.63e-04 3.35e-04 3.35e-04 Number of triplets: 788 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.749 ( 1.166 11.109 -1.600) 11.283 2.995 ( -4.043 16.847 -5.821) 18.277 3.674 ( 5.645 9.341 4.411) 11.772 3.720 ( 8.676 6.278 -0.883) 10.745 4.320 ( 2.831 2.361 -3.830) 5.316 4.634 ( -2.876 1.361 2.978) 4.359 4.870 ( -0.956 2.465 1.671) 3.128 5.347 ( 4.725 3.754 0.016) 6.035 5.825 ( 12.905 -2.645 4.009) 13.770 9.295 ( -6.850 -7.206 0.395) 9.950 10.096 ( -2.255 -2.333 0.716) 3.322 10.673 ( -5.043 -6.994 0.612) 8.644 12.449 ( 0.307 7.645 -0.384) 7.660 14.043 ( 0.619 1.710 3.468) 3.916 14.645 ( -2.028 -7.788 -5.674) 9.847 ======================= Grid point 760 (151/165) ======================= q-point: ( 0.40 0.13 0.43) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 4.63e-04 3.35e-04 3.35e-04 Number of triplets: 788 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.839 ( -3.391 10.847 2.427) 11.621 3.049 ( -9.219 16.339 -9.671) 21.106 3.742 ( 1.851 -2.205 2.911) 4.094 3.940 ( 4.183 10.317 6.184) 12.735 4.362 ( -3.460 4.080 -5.664) 7.791 4.594 ( 0.020 -0.860 -0.329) 0.921 4.893 ( 0.597 1.487 1.199) 2.001 5.431 ( 2.639 -0.133 0.411) 2.674 5.965 ( 8.728 -7.082 2.988) 11.630 9.161 ( -1.865 -4.077 0.708) 4.539 10.080 ( 0.416 0.473 -0.899) 1.097 10.554 ( -1.121 -4.772 1.266) 5.062 12.506 ( -2.483 7.222 -0.269) 7.642 14.082 ( 1.818 1.457 2.623) 3.508 14.538 ( -1.740 -6.491 -4.051) 7.847 ======================= Grid point 761 (152/165) ======================= q-point: (-0.53 0.13 0.43) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 4.63e-04 3.35e-04 3.35e-04 Number of triplets: 788 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.846 ( -6.318 7.227 4.323) 10.527 2.996 ( -15.772 16.843 -7.298) 24.201 3.726 ( 0.311 -5.204 4.202) 6.696 4.020 ( -5.401 5.776 0.201) 7.911 4.289 ( -5.740 1.329 -0.663) 5.929 4.637 ( 3.556 1.627 -3.787) 5.444 4.906 ( -0.314 0.537 0.020) 0.622 5.429 ( -1.495 -2.312 0.499) 2.798 5.977 ( 2.890 -10.767 1.952) 11.318 9.160 ( 4.433 -0.491 0.763) 4.525 10.092 ( 0.476 0.296 -1.991) 2.068 10.565 ( 5.739 -1.183 0.414) 5.874 12.503 ( -5.214 5.634 -0.042) 7.676 14.116 ( 0.599 0.536 -0.586) 0.995 14.482 ( 1.613 -3.595 0.993) 4.064 ======================= Grid point 762 (153/165) ======================= q-point: (-0.47 0.13 0.43) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 4.63e-04 3.35e-04 3.35e-04 Number of triplets: 788 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.753 ( -9.789 1.223 -0.044) 9.865 2.876 ( -17.601 18.491 2.825) 25.684 3.622 ( -6.170 -7.050 3.033) 9.847 3.868 ( -13.542 -0.711 -7.922) 15.705 4.239 ( -1.851 0.692 3.284) 3.833 4.712 ( 2.015 1.650 -3.578) 4.425 4.899 ( -0.957 1.219 -0.931) 1.808 5.342 ( -5.911 -1.791 0.103) 6.178 5.854 ( -3.270 -12.929 1.499) 13.420 9.294 ( 9.823 2.226 0.455) 10.082 10.127 ( 4.086 0.466 -2.073) 4.605 10.700 ( 9.492 0.432 -1.645) 9.643 12.443 ( -6.975 3.528 0.235) 7.820 14.112 ( -0.835 -0.172 -3.564) 3.665 14.521 ( 4.788 -0.630 6.179) 7.843 ======================= Grid point 763 (154/165) ======================= q-point: (-0.40 0.13 0.43) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 4.63e-04 3.35e-04 3.35e-04 Number of triplets: 788 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.559 ( -13.300 1.152 -1.061) 13.392 2.759 ( -15.425 14.135 9.280) 22.887 3.372 ( -13.685 -8.244 -0.122) 15.976 3.591 ( -15.653 -3.607 -11.008) 19.473 4.222 ( -0.741 0.090 2.858) 2.954 4.685 ( -5.538 -1.982 -1.133) 5.991 4.915 ( 0.147 1.190 -1.251) 1.733 5.220 ( -7.734 3.202 -1.364) 8.481 5.626 ( -7.427 -13.503 1.314) 15.467 9.521 ( 13.077 2.957 -0.239) 13.409 10.264 ( 11.018 1.791 -1.140) 11.221 10.870 ( 10.006 -0.589 -3.568) 10.640 12.344 ( -7.250 1.751 0.343) 7.466 14.094 ( -1.255 -0.102 -3.433) 3.657 14.615 ( 5.579 1.310 7.765) 9.651 ======================= Grid point 764 (155/165) ======================= q-point: (-0.33 0.13 0.43) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 4.63e-04 3.35e-04 3.35e-04 Number of triplets: 788 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.344 ( -13.183 1.858 2.010) 13.464 2.620 ( -14.252 8.864 12.907) 21.173 3.027 ( -17.075 -6.282 -5.723) 19.073 3.281 ( -15.573 -4.293 -12.783) 20.599 4.210 ( -0.901 -0.029 2.336) 2.504 4.494 ( -13.442 -3.082 3.725) 14.285 4.856 ( -6.966 -1.043 -3.499) 7.865 5.149 ( -9.589 3.968 -0.695) 10.401 5.410 ( 0.204 -8.340 -0.088) 8.343 9.781 ( 14.280 1.656 -0.742) 14.395 10.538 ( 17.964 2.948 1.603) 18.275 11.016 ( 8.875 -3.044 -5.445) 10.848 12.241 ( -6.124 0.892 -0.023) 6.189 14.053 ( -3.600 -0.953 -1.475) 4.005 14.740 ( 6.673 3.506 6.306) 9.828 ======================= Grid point 772 (156/165) ======================= q-point: ( 0.20 0.20 0.43) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 4.63e-04 3.35e-04 3.35e-04 Number of triplets: 788 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.578 ( 7.153 10.468 -1.860) 12.815 2.975 ( 11.515 14.361 10.639) 21.261 3.268 ( 8.437 12.503 -2.831) 15.347 3.519 ( 5.187 15.235 -11.731) 19.916 4.228 ( 1.159 0.412 1.735) 2.127 4.644 ( 1.704 7.168 2.416) 7.754 4.921 ( 0.693 1.190 -1.234) 1.849 5.355 ( 1.453 2.470 -0.730) 2.957 5.375 ( 3.956 9.745 2.778) 10.878 9.550 ( -6.795 -11.618 -0.415) 13.465 10.275 ( -7.097 -10.496 0.834) 12.698 10.850 ( -5.277 -7.113 -1.979) 9.075 12.366 ( 4.122 6.525 -0.146) 7.719 14.073 ( -1.262 1.935 0.365) 2.339 14.667 ( 0.098 -7.599 1.036) 7.670 ======================= Grid point 773 (157/165) ======================= q-point: ( 0.27 0.20 0.43) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 4.63e-04 3.35e-04 3.35e-04 Number of triplets: 788 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.792 ( 5.504 10.416 -2.385) 12.020 3.231 ( -0.608 18.755 6.476) 19.851 3.584 ( 15.363 7.820 -0.369) 17.243 3.720 ( 1.721 12.072 -8.244) 14.719 4.273 ( 3.711 1.414 -0.049) 3.972 4.695 ( -1.462 2.514 1.833) 3.437 4.919 ( -1.496 0.976 0.171) 1.795 5.372 ( -2.249 6.849 0.469) 7.224 5.579 ( 11.824 -2.070 2.561) 12.274 9.328 ( -6.562 -9.644 -0.002) 11.665 10.116 ( -3.235 -3.549 0.788) 4.867 10.687 ( -5.170 -7.726 -0.078) 9.297 12.500 ( 2.949 7.728 -0.207) 8.274 14.067 ( -1.149 1.826 1.529) 2.645 14.586 ( -0.633 -8.089 -2.353) 8.448 ======================= Grid point 774 (158/165) ======================= q-point: ( 0.33 0.20 0.43) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 4.63e-04 3.35e-04 3.35e-04 Number of triplets: 788 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.956 ( 1.218 10.079 -1.052) 10.207 3.358 ( -3.995 16.463 2.784) 17.168 3.749 ( -3.129 4.272 -6.691) 8.533 3.937 ( 9.288 11.818 6.537) 16.391 4.384 ( 5.561 3.572 -5.023) 8.301 4.636 ( -5.890 -1.429 0.696) 6.101 4.912 ( -0.730 1.802 0.808) 2.105 5.403 ( 0.499 1.927 0.686) 2.106 5.722 ( 10.243 -7.490 2.208) 12.880 9.154 ( -3.638 -6.840 0.358) 7.756 10.085 ( 0.155 1.246 0.451) 1.334 10.534 ( -3.451 -7.137 1.073) 8.000 12.605 ( 0.039 7.692 -0.299) 7.698 14.080 ( 0.385 2.286 1.857) 2.971 14.490 ( -1.087 -7.814 -3.410) 8.594 ======================= Grid point 775 (159/165) ======================= q-point: ( 0.40 0.20 0.43) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 4.63e-04 3.35e-04 3.35e-04 Number of triplets: 788 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 3.013 ( -5.058 7.692 1.034) 9.264 3.427 ( -7.797 16.999 -2.254) 18.838 3.692 ( -4.862 0.155 1.903) 5.223 4.138 ( 0.916 9.207 4.281) 10.194 4.428 ( -8.900 0.542 -3.555) 9.599 4.567 ( 5.561 -0.514 -3.451) 6.565 4.920 ( -0.374 1.339 0.515) 1.482 5.418 ( 0.465 -0.720 0.616) 1.056 5.777 ( 6.943 -11.351 1.572) 13.399 9.086 ( 1.857 -3.299 0.538) 3.824 10.106 ( -0.701 1.985 -0.411) 2.145 10.463 ( 2.823 -4.358 1.430) 5.386 12.644 ( -3.715 6.216 -0.217) 7.245 14.116 ( 0.653 2.061 0.352) 2.191 14.414 ( 0.894 -5.802 -1.427) 6.041 ======================= Grid point 777 (160/165) ======================= q-point: (-0.53 0.20 0.43) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 4.63e-04 3.35e-04 3.35e-04 Number of triplets: 788 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.941 ( -9.457 3.744 0.733) 10.198 3.395 ( -18.140 20.487 -0.924) 27.379 3.613 ( -1.321 -5.913 5.613) 8.259 4.094 ( -12.687 0.382 -7.642) 14.815 4.285 ( -3.412 -1.093 3.733) 5.175 4.681 ( 4.262 2.451 -3.055) 5.789 4.923 ( -0.624 1.022 -0.132) 1.204 5.404 ( -2.023 0.762 0.323) 2.186 5.734 ( 2.035 -12.996 1.302) 13.219 9.153 ( 7.680 -0.251 0.481) 7.699 10.097 ( -0.463 0.147 -0.734) 0.880 10.543 ( 8.492 -0.915 0.330) 8.547 12.602 ( -6.834 3.870 0.033) 7.854 14.124 ( -0.879 -0.024 -2.432) 2.586 14.428 ( 4.849 -1.473 2.476) 5.640 ======================= Grid point 778 (161/165) ======================= q-point: (-0.47 0.20 0.43) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 4.63e-04 3.35e-04 3.35e-04 Number of triplets: 788 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.780 ( -11.828 1.302 -1.000) 11.941 3.227 ( -20.842 14.191 7.625) 26.342 3.490 ( -7.683 -4.823 0.827) 9.109 3.820 ( -14.975 -4.345 -11.271) 19.239 4.244 ( -1.828 0.432 2.679) 3.272 4.725 ( -0.789 -0.419 -0.668) 1.116 4.925 ( -0.127 0.847 -0.496) 0.989 5.373 ( -4.793 5.295 -0.039) 7.142 5.593 ( -3.744 -12.355 1.612) 13.010 9.327 ( 11.684 0.940 0.093) 11.722 10.130 ( 5.020 -0.275 -0.453) 5.048 10.698 ( 9.669 -0.447 -1.050) 9.736 12.497 ( -8.258 1.635 0.139) 8.419 14.101 ( -0.706 -1.198 -1.939) 2.386 14.529 ( 6.264 1.751 3.055) 7.186 ======================= Grid point 789 (162/165) ======================= q-point: ( 0.27 0.27 0.43) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 4.63e-04 3.35e-04 3.35e-04 Number of triplets: 788 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.990 ( 6.193 9.386 -0.807) 11.274 3.500 ( -2.973 5.190 6.994) 9.203 3.736 ( 19.604 10.077 1.842) 22.119 3.990 ( -1.844 15.291 -9.150) 17.915 4.307 ( 4.701 1.424 0.452) 4.933 4.701 ( -2.585 -2.128 -0.731) 3.427 4.934 ( 0.061 0.582 0.083) 0.591 5.467 ( 0.612 1.367 0.385) 1.547 5.531 ( -1.008 -1.071 1.545) 2.133 9.151 ( -4.463 -7.831 0.249) 9.017 10.095 ( 0.246 1.249 0.461) 1.354 10.531 ( -4.879 -7.915 0.612) 9.318 12.643 ( 3.778 6.296 -0.131) 7.344 14.107 ( -0.381 2.368 -0.520) 2.454 14.435 ( -1.664 -6.984 -0.328) 7.187 ======================= Grid point 790 (163/165) ======================= q-point: ( 0.33 0.27 0.43) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 4.63e-04 3.35e-04 3.35e-04 Number of triplets: 788 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 3.152 ( 0.288 9.760 -0.062) 9.765 3.471 ( 0.415 -3.517 3.408) 4.915 3.994 ( -9.442 17.805 -0.528) 20.161 4.149 ( 8.602 9.391 4.293) 13.439 4.431 ( 8.474 -0.113 -4.782) 9.731 4.578 ( -8.286 -3.874 -3.396) 9.757 4.940 ( -0.267 1.032 0.372) 1.129 5.428 ( -2.710 0.727 0.884) 2.942 5.554 ( 6.295 -8.502 0.908) 10.618 9.039 ( -1.017 -4.406 0.304) 4.532 10.143 ( 0.796 4.488 0.847) 4.636 10.391 ( -1.631 -7.271 1.439) 7.589 12.733 ( 0.004 4.853 -0.346) 4.865 14.139 ( 0.248 3.718 0.111) 3.727 14.343 ( -0.442 -6.863 -1.570) 7.054 ======================= Grid point 791 (164/165) ======================= q-point: (-0.60 0.27 0.43) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 4.63e-04 3.35e-04 3.35e-04 Number of triplets: 788 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 3.144 ( -9.080 4.891 0.687) 10.337 3.493 ( 5.457 -3.656 1.560) 6.751 3.922 ( -17.279 15.781 4.511) 23.832 4.289 ( -6.171 3.901 -4.809) 8.742 4.318 ( -5.898 -8.219 2.148) 10.342 4.606 ( 7.151 2.148 -4.907) 8.934 4.942 ( -0.585 0.632 0.260) 0.900 5.430 ( 0.859 2.769 0.567) 2.954 5.554 ( 4.401 -9.926 0.939) 10.898 9.039 ( 4.294 -1.306 0.324) 4.500 10.145 ( -4.031 1.406 0.630) 4.315 10.392 ( 7.270 -2.310 1.376) 7.751 12.733 ( -4.289 2.471 -0.278) 4.958 14.153 ( -2.262 0.965 -1.243) 2.756 14.327 ( 4.772 -2.190 -0.016) 5.250 ======================= Grid point 805 (165/165) ======================= q-point: ( 0.33 0.33 0.43) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 4.63e-04 3.35e-04 3.35e-04 Number of triplets: 270 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 3.337 ( -3.969 -7.938 1.181) 8.954 3.337 ( 3.969 7.938 1.181) 8.954 4.232 ( -0.000 -0.000 14.479) 14.479 4.325 ( -3.273 -6.547 -2.560) 7.754 4.325 ( 3.273 6.547 -2.560) 7.754 4.530 ( 0.000 -0.000 -12.267) 12.267 4.951 ( -0.000 -0.000 0.276) 0.276 5.444 ( -0.839 -1.679 0.747) 2.020 5.444 ( 0.839 1.679 0.747) 2.020 8.994 ( -0.000 -0.000 0.241) 0.241 10.253 ( -2.911 -5.822 1.399) 6.657 10.253 ( 2.911 5.822 1.399) 6.657 12.783 ( -0.000 -0.000 -0.427) 0.427 14.225 ( -2.209 -4.418 -0.772) 5.000 14.225 ( 2.209 4.418 -0.772) 5.000 =================== 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 3/23625 10.0 1071.132 1071.132 651.491 0.000 -0.000 0.000 3/23625 20.0 499.533 499.533 552.981 -0.000 -0.000 0.000 3/23625 30.0 256.190 256.190 248.816 -0.000 -0.000 0.000 3/23625 40.0 153.114 153.114 136.222 -0.000 -0.000 0.000 3/23625 50.0 108.559 108.559 91.094 -0.000 -0.000 0.000 3/23625 60.0 85.677 85.677 68.973 -0.000 -0.000 0.000 3/23625 70.0 71.749 71.749 56.096 -0.000 -0.000 0.000 3/23625 80.0 62.096 62.096 47.559 -0.000 -0.000 0.000 3/23625 90.0 54.797 54.797 41.361 -0.000 -0.000 0.000 3/23625 100.0 48.979 48.979 36.585 -0.000 -0.000 0.000 3/23625 110.0 44.196 44.196 32.766 -0.000 -0.000 0.000 3/23625 120.0 40.189 40.189 29.635 -0.000 -0.000 0.000 3/23625 130.0 36.792 36.792 27.026 -0.000 -0.000 0.000 3/23625 140.0 33.884 33.884 24.821 -0.000 -0.000 0.000 3/23625 150.0 31.375 31.375 22.939 -0.000 -0.000 0.000 3/23625 160.0 29.195 29.195 21.316 -0.000 -0.000 0.000 3/23625 170.0 27.288 27.288 19.905 -0.000 -0.000 0.000 3/23625 180.0 25.610 25.610 18.668 -0.000 -0.000 0.000 3/23625 190.0 24.123 24.123 17.577 -0.000 -0.000 0.000 3/23625 200.0 22.798 22.798 16.607 -0.000 -0.000 0.000 3/23625 210.0 21.611 21.611 15.740 -0.000 -0.000 0.000 3/23625 220.0 20.543 20.543 14.961 -0.000 -0.000 0.000 3/23625 230.0 19.577 19.577 14.257 -0.000 -0.000 0.000 3/23625 240.0 18.699 18.699 13.618 -0.000 -0.000 0.000 3/23625 250.0 17.897 17.897 13.036 -0.000 -0.000 0.000 3/23625 260.0 17.164 17.164 12.502 -0.000 -0.000 0.000 3/23625 270.0 16.489 16.489 12.012 -0.000 -0.000 0.000 3/23625 280.0 15.867 15.867 11.560 -0.000 -0.000 0.000 3/23625 290.0 15.291 15.291 11.142 -0.000 -0.000 0.000 3/23625 300.0 14.757 14.757 10.754 -0.000 -0.000 0.000 3/23625 310.0 14.260 14.260 10.393 -0.000 -0.000 0.000 3/23625 320.0 13.796 13.796 10.056 -0.000 -0.000 0.000 3/23625 330.0 13.363 13.363 9.741 -0.000 -0.000 0.000 3/23625 340.0 12.957 12.957 9.445 -0.000 -0.000 0.000 3/23625 350.0 12.575 12.575 9.168 -0.000 -0.000 0.000 3/23625 360.0 12.216 12.216 8.907 -0.000 -0.000 0.000 3/23625 370.0 11.877 11.877 8.661 -0.000 -0.000 0.000 3/23625 380.0 11.557 11.557 8.428 -0.000 -0.000 0.000 3/23625 390.0 11.255 11.255 8.208 -0.000 -0.000 0.000 3/23625 400.0 10.968 10.968 8.000 -0.000 -0.000 0.000 3/23625 410.0 10.696 10.696 7.802 -0.000 -0.000 0.000 3/23625 420.0 10.438 10.438 7.614 -0.000 -0.000 0.000 3/23625 430.0 10.192 10.192 7.435 -0.000 -0.000 0.000 3/23625 440.0 9.957 9.957 7.264 -0.000 -0.000 0.000 3/23625 450.0 9.734 9.734 7.102 -0.000 -0.000 0.000 3/23625 460.0 9.520 9.520 6.946 -0.000 -0.000 0.000 3/23625 470.0 9.316 9.316 6.798 -0.000 -0.000 0.000 3/23625 480.0 9.121 9.121 6.656 -0.000 -0.000 0.000 3/23625 490.0 8.934 8.934 6.519 -0.000 -0.000 0.000 3/23625 500.0 8.755 8.755 6.389 -0.000 -0.000 0.000 3/23625 510.0 8.582 8.582 6.263 -0.000 -0.000 0.000 3/23625 520.0 8.417 8.417 6.143 -0.000 -0.000 0.000 3/23625 530.0 8.258 8.258 6.027 -0.000 -0.000 0.000 3/23625 540.0 8.105 8.105 5.916 -0.000 -0.000 0.000 3/23625 550.0 7.958 7.958 5.808 -0.000 -0.000 0.000 3/23625 560.0 7.816 7.816 5.705 -0.000 -0.000 0.000 3/23625 570.0 7.679 7.679 5.605 -0.000 -0.000 0.000 3/23625 580.0 7.547 7.547 5.509 -0.000 -0.000 0.000 3/23625 590.0 7.419 7.419 5.416 -0.000 -0.000 0.000 3/23625 600.0 7.296 7.296 5.326 -0.000 -0.000 0.000 3/23625 610.0 7.177 7.177 5.239 -0.000 -0.000 0.000 3/23625 620.0 7.062 7.062 5.155 -0.000 -0.000 0.000 3/23625 630.0 6.950 6.950 5.074 -0.000 -0.000 0.000 3/23625 640.0 6.842 6.842 4.995 -0.000 -0.000 0.000 3/23625 650.0 6.738 6.738 4.919 -0.000 -0.000 0.000 3/23625 660.0 6.636 6.636 4.845 -0.000 -0.000 0.000 3/23625 670.0 6.538 6.538 4.774 -0.000 -0.000 0.000 3/23625 680.0 6.443 6.443 4.704 -0.000 -0.000 0.000 3/23625 690.0 6.350 6.350 4.636 -0.000 -0.000 0.000 3/23625 700.0 6.260 6.260 4.571 -0.000 -0.000 0.000 3/23625 710.0 6.173 6.173 4.507 -0.000 -0.000 0.000 3/23625 720.0 6.088 6.088 4.445 -0.000 -0.000 0.000 3/23625 730.0 6.005 6.005 4.385 -0.000 -0.000 0.000 3/23625 740.0 5.925 5.925 4.326 -0.000 -0.000 0.000 3/23625 750.0 5.846 5.846 4.269 -0.000 -0.000 0.000 3/23625 760.0 5.770 5.770 4.213 -0.000 -0.000 0.000 3/23625 770.0 5.696 5.696 4.159 -0.000 -0.000 0.000 3/23625 780.0 5.624 5.624 4.106 -0.000 -0.000 0.000 3/23625 790.0 5.553 5.553 4.055 -0.000 -0.000 0.000 3/23625 800.0 5.484 5.484 4.005 -0.000 -0.000 0.000 3/23625 810.0 5.417 5.417 3.956 -0.000 -0.000 0.000 3/23625 820.0 5.352 5.352 3.908 -0.000 -0.000 0.000 3/23625 830.0 5.288 5.288 3.862 -0.000 -0.000 0.000 3/23625 840.0 5.226 5.226 3.816 -0.000 -0.000 0.000 3/23625 850.0 5.165 5.165 3.772 -0.000 -0.000 0.000 3/23625 860.0 5.106 5.106 3.729 -0.000 -0.000 0.000 3/23625 870.0 5.048 5.048 3.686 -0.000 -0.000 0.000 3/23625 880.0 4.991 4.991 3.645 -0.000 -0.000 0.000 3/23625 890.0 4.936 4.936 3.604 -0.000 -0.000 0.000 3/23625 900.0 4.881 4.881 3.565 -0.000 -0.000 0.000 3/23625 910.0 4.828 4.828 3.526 -0.000 -0.000 0.000 3/23625 920.0 4.777 4.777 3.488 -0.000 -0.000 0.000 3/23625 930.0 4.726 4.726 3.451 -0.000 -0.000 0.000 3/23625 940.0 4.676 4.676 3.415 -0.000 -0.000 0.000 3/23625 950.0 4.628 4.628 3.380 -0.000 -0.000 0.000 3/23625 960.0 4.580 4.580 3.345 -0.000 -0.000 0.000 3/23625 970.0 4.533 4.533 3.311 -0.000 -0.000 0.000 3/23625 980.0 4.488 4.488 3.277 -0.000 -0.000 0.000 3/23625 990.0 4.443 4.443 3.245 -0.000 -0.000 0.000 3/23625 1000.0 4.399 4.399 3.213 -0.000 -0.000 0.000 3/23625 Thermal conductivity related properties were written into "kappa-m15157.hdf5". Summary of calculation was written in "phono3py.yaml". -------------------------[time 2026-01-08 00:22:28]------------------------- _ ___ _ __ __| | / _ \ '_ \ / _` | | __/ | | | (_| | \___|_| |_|\__,_|