----------------------------- ------- calculate fc2 ------- ----------------------------- _ _ __ | |__ ___ _ __ ___ _ __ _ _ | '_ \| '_ \ / _ \| '_ \ / _ \ | '_ \| | | | | |_) | | | | (_) | | | | (_) || |_) | |_| | | .__/|_| |_|\___/|_| |_|\___(_) .__/ \__, | |_| |_| |___/ 2.47.1 -------------------------[time 2026-01-07 23:01:49]------------------------- Compiled with OpenMP support (max 128 threads). Running in phonopy.load mode. Python version 3.14.2 Spglib version 2.6.1 Crystal structure was read from "phonopy_mlp_eval_fc2_dataset.yaml.xz". Unit of length: angstrom Settings: Supercell: [3 3 1] Primitive matrix: [-0.5 0.5 0.5] [ 0.5 -0.5 0.5] [ 0.5 0.5 -0.5] Spacegroup: I4/mmm (139) Number of symmetry operations in supercell: 288 ------------------------------ primitive cell ------------------------------ Lattice vectors: a -1.773366385000000 1.773366385000000 6.221046190000000 b 1.773366385000000 -1.773366385000000 6.221046190000000 c 1.773366385000000 1.773366385000000 -6.221046190000000 Atomic positions (fractional): *1 N 0.85343966708333 0.85343966708333 0.00000000000000 14.007 2 N 0.14656033291667 0.14656033291667 0.00000000000000 14.007 *3 Ca 0.66312571917108 0.66312571917108 0.00000000000000 40.078 4 Ca 0.33687428082892 0.33687428082892 0.00000000000000 40.078 *5 Zn 0.00000000000000 0.00000000000000 0.00000000000000 65.380 -------------------------------- unit cell --------------------------------- Lattice vectors: a 3.546732770000000 0.000000000000000 0.000000000000000 b 0.000000000000000 3.546732770000000 0.000000000000000 c 0.000000000000000 0.000000000000000 12.442092380000000 Atomic positions (fractional): *1 N 0.50000000000000 0.50000000000000 0.35343966708333 14.007 > 1 2 N 0.00000000000000 0.00000000000000 0.14656033291667 14.007 > 2 3 N 0.00000000000000 0.00000000000000 0.85343966708333 14.007 > 1 4 N 0.50000000000000 0.50000000000000 0.64656033291667 14.007 > 2 *5 Ca 0.50000000000000 0.50000000000000 0.16312571917108 40.078 > 3 6 Ca 0.00000000000000 0.00000000000000 0.33687428082892 40.078 > 4 7 Ca 0.00000000000000 0.00000000000000 0.66312571917108 40.078 > 3 8 Ca 0.50000000000000 0.50000000000000 0.83687428082892 40.078 > 4 *9 Zn 0.00000000000000 0.00000000000000 0.00000000000000 65.380 > 5 10 Zn 0.50000000000000 0.50000000000000 0.50000000000000 65.380 > 5 -------------------------------- super cell -------------------------------- Lattice vectors: a 10.640198310000001 0.000000000000000 0.000000000000000 b 0.000000000000000 10.640198310000001 0.000000000000000 c 0.000000000000000 0.000000000000000 12.442092380000000 Atomic positions (fractional): *1 N 0.16666666666667 0.16666666666667 0.35343966708333 14.007 > 1 2 N 0.50000000000000 0.16666666666667 0.35343966708333 14.007 > 1 3 N 0.83333333333333 0.16666666666667 0.35343966708333 14.007 > 1 4 N 0.16666666666667 0.50000000000000 0.35343966708333 14.007 > 1 5 N 0.50000000000000 0.50000000000000 0.35343966708333 14.007 > 1 6 N 0.83333333333333 0.50000000000000 0.35343966708333 14.007 > 1 7 N 0.16666666666667 0.83333333333333 0.35343966708333 14.007 > 1 8 N 0.50000000000000 0.83333333333333 0.35343966708333 14.007 > 1 9 N 0.83333333333333 0.83333333333333 0.35343966708333 14.007 > 1 10 N 0.00000000000000 0.00000000000000 0.14656033291667 14.007 > 2 11 N 0.33333333333333 0.00000000000000 0.14656033291667 14.007 > 2 12 N 0.66666666666667 0.00000000000000 0.14656033291667 14.007 > 2 13 N 0.00000000000000 0.33333333333333 0.14656033291667 14.007 > 2 14 N 0.33333333333333 0.33333333333333 0.14656033291667 14.007 > 2 15 N 0.66666666666667 0.33333333333333 0.14656033291667 14.007 > 2 16 N 0.00000000000000 0.66666666666667 0.14656033291667 14.007 > 2 17 N 0.33333333333333 0.66666666666667 0.14656033291667 14.007 > 2 18 N 0.66666666666667 0.66666666666667 0.14656033291667 14.007 > 2 19 N 0.00000000000000 0.00000000000000 0.85343966708333 14.007 > 1 20 N 0.33333333333333 0.00000000000000 0.85343966708333 14.007 > 1 21 N 0.66666666666667 0.00000000000000 0.85343966708333 14.007 > 1 22 N 0.00000000000000 0.33333333333333 0.85343966708333 14.007 > 1 23 N 0.33333333333333 0.33333333333333 0.85343966708333 14.007 > 1 24 N 0.66666666666667 0.33333333333333 0.85343966708333 14.007 > 1 25 N 0.00000000000000 0.66666666666667 0.85343966708333 14.007 > 1 26 N 0.33333333333333 0.66666666666667 0.85343966708333 14.007 > 1 27 N 0.66666666666667 0.66666666666667 0.85343966708333 14.007 > 1 28 N 0.16666666666667 0.16666666666667 0.64656033291667 14.007 > 2 29 N 0.50000000000000 0.16666666666667 0.64656033291667 14.007 > 2 30 N 0.83333333333333 0.16666666666667 0.64656033291667 14.007 > 2 31 N 0.16666666666667 0.50000000000000 0.64656033291667 14.007 > 2 32 N 0.50000000000000 0.50000000000000 0.64656033291667 14.007 > 2 33 N 0.83333333333333 0.50000000000000 0.64656033291667 14.007 > 2 34 N 0.16666666666667 0.83333333333333 0.64656033291667 14.007 > 2 35 N 0.50000000000000 0.83333333333333 0.64656033291667 14.007 > 2 36 N 0.83333333333333 0.83333333333333 0.64656033291667 14.007 > 2 *37 Ca 0.16666666666667 0.16666666666667 0.16312571917108 40.078 > 3 38 Ca 0.50000000000000 0.16666666666667 0.16312571917108 40.078 > 3 39 Ca 0.83333333333333 0.16666666666667 0.16312571917108 40.078 > 3 40 Ca 0.16666666666667 0.50000000000000 0.16312571917108 40.078 > 3 41 Ca 0.50000000000000 0.50000000000000 0.16312571917108 40.078 > 3 42 Ca 0.83333333333333 0.50000000000000 0.16312571917108 40.078 > 3 43 Ca 0.16666666666667 0.83333333333333 0.16312571917108 40.078 > 3 44 Ca 0.50000000000000 0.83333333333333 0.16312571917108 40.078 > 3 45 Ca 0.83333333333333 0.83333333333333 0.16312571917108 40.078 > 3 46 Ca 0.00000000000000 0.00000000000000 0.33687428082892 40.078 > 4 47 Ca 0.33333333333333 0.00000000000000 0.33687428082892 40.078 > 4 48 Ca 0.66666666666667 0.00000000000000 0.33687428082892 40.078 > 4 49 Ca 0.00000000000000 0.33333333333333 0.33687428082892 40.078 > 4 50 Ca 0.33333333333333 0.33333333333333 0.33687428082892 40.078 > 4 51 Ca 0.66666666666667 0.33333333333333 0.33687428082892 40.078 > 4 52 Ca 0.00000000000000 0.66666666666667 0.33687428082892 40.078 > 4 53 Ca 0.33333333333333 0.66666666666667 0.33687428082892 40.078 > 4 54 Ca 0.66666666666667 0.66666666666667 0.33687428082892 40.078 > 4 55 Ca 0.00000000000000 0.00000000000000 0.66312571917108 40.078 > 3 56 Ca 0.33333333333333 0.00000000000000 0.66312571917108 40.078 > 3 57 Ca 0.66666666666667 0.00000000000000 0.66312571917108 40.078 > 3 58 Ca 0.00000000000000 0.33333333333333 0.66312571917108 40.078 > 3 59 Ca 0.33333333333333 0.33333333333333 0.66312571917108 40.078 > 3 60 Ca 0.66666666666667 0.33333333333333 0.66312571917108 40.078 > 3 61 Ca 0.00000000000000 0.66666666666667 0.66312571917108 40.078 > 3 62 Ca 0.33333333333333 0.66666666666667 0.66312571917108 40.078 > 3 63 Ca 0.66666666666667 0.66666666666667 0.66312571917108 40.078 > 3 64 Ca 0.16666666666667 0.16666666666667 0.83687428082892 40.078 > 4 65 Ca 0.50000000000000 0.16666666666667 0.83687428082892 40.078 > 4 66 Ca 0.83333333333333 0.16666666666667 0.83687428082892 40.078 > 4 67 Ca 0.16666666666667 0.50000000000000 0.83687428082892 40.078 > 4 68 Ca 0.50000000000000 0.50000000000000 0.83687428082892 40.078 > 4 69 Ca 0.83333333333333 0.50000000000000 0.83687428082892 40.078 > 4 70 Ca 0.16666666666667 0.83333333333333 0.83687428082892 40.078 > 4 71 Ca 0.50000000000000 0.83333333333333 0.83687428082892 40.078 > 4 72 Ca 0.83333333333333 0.83333333333333 0.83687428082892 40.078 > 4 *73 Zn 0.00000000000000 0.00000000000000 0.00000000000000 65.380 > 5 74 Zn 0.33333333333333 0.00000000000000 0.00000000000000 65.380 > 5 75 Zn 0.66666666666667 0.00000000000000 0.00000000000000 65.380 > 5 76 Zn 0.00000000000000 0.33333333333333 0.00000000000000 65.380 > 5 77 Zn 0.33333333333333 0.33333333333333 0.00000000000000 65.380 > 5 78 Zn 0.66666666666667 0.33333333333333 0.00000000000000 65.380 > 5 79 Zn 0.00000000000000 0.66666666666667 0.00000000000000 65.380 > 5 80 Zn 0.33333333333333 0.66666666666667 0.00000000000000 65.380 > 5 81 Zn 0.66666666666667 0.66666666666667 0.00000000000000 65.380 > 5 82 Zn 0.16666666666667 0.16666666666667 0.50000000000000 65.380 > 5 83 Zn 0.50000000000000 0.16666666666667 0.50000000000000 65.380 > 5 84 Zn 0.83333333333333 0.16666666666667 0.50000000000000 65.380 > 5 85 Zn 0.16666666666667 0.50000000000000 0.50000000000000 65.380 > 5 86 Zn 0.50000000000000 0.50000000000000 0.50000000000000 65.380 > 5 87 Zn 0.83333333333333 0.50000000000000 0.50000000000000 65.380 > 5 88 Zn 0.16666666666667 0.83333333333333 0.50000000000000 65.380 > 5 89 Zn 0.50000000000000 0.83333333333333 0.50000000000000 65.380 > 5 90 Zn 0.83333333333333 0.83333333333333 0.50000000000000 65.380 > 5 ---------------------------------------------------------------------------- NAC parameters were read from "phonopy_mlp_eval_fc2_dataset.yaml.xz". --------------------------- Dielectric constant ---------------------------- 5.7997984 0.0000000 0.0000000 0.0000000 5.7997984 0.0000000 0.0000000 0.0000000 8.0694315 -------------------------- Born effective charges -------------------------- 1 N -2.3829633 0.0000000 0.0000000 0.0000000 -2.3829633 0.0000000 0.0000000 0.0000000 -3.8257960 2 N -2.3829633 0.0000000 0.0000000 0.0000000 -2.3829633 0.0000000 0.0000000 0.0000000 -3.8257960 3 Ca 2.3946756 0.0000000 0.0000000 0.0000000 2.3946756 0.0000000 0.0000000 0.0000000 2.6263416 4 Ca 2.3946756 0.0000000 0.0000000 0.0000000 2.3946756 0.0000000 0.0000000 0.0000000 2.6263416 5 Zn -0.0234246 0.0000000 0.0000000 0.0000000 -0.0234246 0.0000000 0.0000000 0.0000000 2.3989086 ---------------------------------------------------------------------------- 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: 2562/2562 Construct permutation basis matrix. Finding block diagonal structure in projector. Using scipy connected_components. Rank of projector: 192 Number of blocks in projector: 192 Finding block diagonal structure in projector. Using scipy connected_components. Number of blocks in projector (Sum rule): 6 --- Eigsh_solver_block: 1 / 6 --- Block_size: 72 Use standard eigh solver. --- Eigsh_solver_block: 2 / 6 --- Block_size: 54 Use standard eigh solver. --- Eigsh_solver_block: 3 / 6 --- Block_size: 48 Use standard eigh solver. --- Eigsh_solver_block: 4 / 6 --- Block_size: 16 Use standard eigh solver. --- Eigsh_solver_block: 5 / 6 --- Block_size: 1 Use standard eigh solver. --- Eigsh_solver_block: 6 / 6 --- Block_size: 1 Use standard eigh solver. Tree of FC basis block matrices: - (192, 186), data: False |-- (1, 1), data: True |-- (1, 1), data: True |-- (16, 16), data: True |-- (48, 48), data: True |-- (54, 51), data: True |-- (72, 69), data: True ----- Solver_atoms: 1 -- 90 / 90 Time (Solver_compr_matrix_reshape): 0.003 Solver_block: 80 / 80 - Time: 0.070 Solver: Calculate X.T @ X and X.T @ y (disp @ compr @ eigvecs).T @ (disp @ compr @ eigvecs): 0.074 --------------------------------- Symfc end -------------------------------- Max drift of force constants: -0.00000000 (zz) -0.00000000 (zz) Permutation basis: 270/270 Permutation basis: 2562/2562 Construct permutation basis matrix. Finding block diagonal structure in projector. Using scipy connected_components. Rank of projector: 192 Number of blocks in projector: 192 Finding block diagonal structure in projector. Using scipy connected_components. Number of blocks in projector (Sum rule): 6 --- Eigsh_solver_block: 1 / 6 --- Block_size: 72 Use standard eigh solver. --- Eigsh_solver_block: 2 / 6 --- Block_size: 54 Use standard eigh solver. --- Eigsh_solver_block: 3 / 6 --- Block_size: 48 Use standard eigh solver. --- Eigsh_solver_block: 4 / 6 --- Block_size: 16 Use standard eigh solver. --- Eigsh_solver_block: 5 / 6 --- Block_size: 1 Use standard eigh solver. --- Eigsh_solver_block: 6 / 6 --- Block_size: 1 Use standard eigh solver. Tree of FC basis block matrices: - (192, 186), data: False |-- (1, 1), data: True |-- (1, 1), data: True |-- (16, 16), data: True |-- (48, 48), data: True |-- (54, 51), data: True |-- (72, 69), data: True Max drift after symmetrization by symfc projector: -0.00000000 (zz) -0.00000000 (zz) Force constants are written into "force_constants.hdf5". ---------------------------------------------------------------------------- One of the following run modes may be specified for phonon calculations. - Mesh sampling (MESH, --mesh) - Q-points (QPOINTS, --qpoints) - Band structure (BAND, --band) - Animation (ANIME, --anime) - Modulation (MODULATION, --modulation) - Characters of Irreps (IRREPS, --irreps) - Create displacements (CREATE_DISPLACEMENTS, -d) ---------------------------------------------------------------------------- Summary of calculation was written in "phonopy.yaml". -------------------------[time 2026-01-07 23:01:52]------------------------- _ ___ _ __ __| | / _ \ '_ \ / _` | | __/ | | | (_| | \___|_| |_|\__,_| ---------------------------- ------ calculate fc3 ------- ---------------------------- _ _____ _ __ | |__ ___ _ __ ___|___ / _ __ _ _ | '_ \| '_ \ / _ \| '_ \ / _ \ |_ \| '_ \| | | | | |_) | | | | (_) | | | | (_) |__) | |_) | |_| | | .__/|_| |_|\___/|_| |_|\___/____/| .__/ \__, | |_| |_| |___/ 3.23.0 -------------------------[time 2026-01-07 23:01:52]------------------------- Compiled with OpenMP support (max 128 threads). Running in phono3py.load mode. Python version 3.14.2 Spglib version 2.6.1 ----------------------------- General settings ----------------------------- Run mode: force constants HDF5 data compression filter: gzip Crystal structure was read from "phono3py_mlp_eval_fc3_disp.yaml.xz". Supercell (dim): [3 3 1] Primitive matrix: [-0.5 0.5 0.5] [ 0.5 -0.5 0.5] [ 0.5 0.5 -0.5] Spacegroup: I4/mmm (139) ------------------------------ primitive cell ------------------------------ Lattice vectors: a -1.773366385000000 1.773366385000000 6.221046190000000 b 1.773366385000000 -1.773366385000000 6.221046190000000 c 1.773366385000000 1.773366385000000 -6.221046190000000 Atomic positions (fractional): 1 N 0.85343966708333 0.85343966708333 0.00000000000000 14.007 2 N 0.14656033291667 0.14656033291667 0.00000000000000 14.007 3 Ca 0.66312571917108 0.66312571917108 0.00000000000000 40.078 4 Ca 0.33687428082892 0.33687428082892 0.00000000000000 40.078 5 Zn 0.00000000000000 0.00000000000000 0.00000000000000 65.380 -------------------------------- supercell --------------------------------- Lattice vectors: a 10.640198310000001 0.000000000000000 0.000000000000000 b 0.000000000000000 10.640198310000001 0.000000000000000 c 0.000000000000000 0.000000000000000 12.442092380000000 Atomic positions (fractional): 1 N 0.16666666666667 0.16666666666667 0.35343966708333 14.007 > 1 2 N 0.50000000000000 0.16666666666667 0.35343966708333 14.007 > 1 3 N 0.83333333333333 0.16666666666667 0.35343966708333 14.007 > 1 4 N 0.16666666666667 0.50000000000000 0.35343966708333 14.007 > 1 5 N 0.50000000000000 0.50000000000000 0.35343966708333 14.007 > 1 6 N 0.83333333333333 0.50000000000000 0.35343966708333 14.007 > 1 7 N 0.16666666666667 0.83333333333333 0.35343966708333 14.007 > 1 8 N 0.50000000000000 0.83333333333333 0.35343966708333 14.007 > 1 9 N 0.83333333333333 0.83333333333333 0.35343966708333 14.007 > 1 10 N 0.00000000000000 0.00000000000000 0.14656033291667 14.007 > 10 11 N 0.33333333333333 0.00000000000000 0.14656033291667 14.007 > 10 12 N 0.66666666666667 0.00000000000000 0.14656033291667 14.007 > 10 13 N 0.00000000000000 0.33333333333333 0.14656033291667 14.007 > 10 14 N 0.33333333333333 0.33333333333333 0.14656033291667 14.007 > 10 15 N 0.66666666666667 0.33333333333333 0.14656033291667 14.007 > 10 16 N 0.00000000000000 0.66666666666667 0.14656033291667 14.007 > 10 17 N 0.33333333333333 0.66666666666667 0.14656033291667 14.007 > 10 18 N 0.66666666666667 0.66666666666667 0.14656033291667 14.007 > 10 19 N 0.00000000000000 0.00000000000000 0.85343966708333 14.007 > 1 20 N 0.33333333333333 0.00000000000000 0.85343966708333 14.007 > 1 21 N 0.66666666666667 0.00000000000000 0.85343966708333 14.007 > 1 22 N 0.00000000000000 0.33333333333333 0.85343966708333 14.007 > 1 23 N 0.33333333333333 0.33333333333333 0.85343966708333 14.007 > 1 24 N 0.66666666666667 0.33333333333333 0.85343966708333 14.007 > 1 25 N 0.00000000000000 0.66666666666667 0.85343966708333 14.007 > 1 26 N 0.33333333333333 0.66666666666667 0.85343966708333 14.007 > 1 27 N 0.66666666666667 0.66666666666667 0.85343966708333 14.007 > 1 28 N 0.16666666666667 0.16666666666667 0.64656033291667 14.007 > 10 29 N 0.50000000000000 0.16666666666667 0.64656033291667 14.007 > 10 30 N 0.83333333333333 0.16666666666667 0.64656033291667 14.007 > 10 31 N 0.16666666666667 0.50000000000000 0.64656033291667 14.007 > 10 32 N 0.50000000000000 0.50000000000000 0.64656033291667 14.007 > 10 33 N 0.83333333333333 0.50000000000000 0.64656033291667 14.007 > 10 34 N 0.16666666666667 0.83333333333333 0.64656033291667 14.007 > 10 35 N 0.50000000000000 0.83333333333333 0.64656033291667 14.007 > 10 36 N 0.83333333333333 0.83333333333333 0.64656033291667 14.007 > 10 37 Ca 0.16666666666667 0.16666666666667 0.16312571917108 40.078 > 37 38 Ca 0.50000000000000 0.16666666666667 0.16312571917108 40.078 > 37 39 Ca 0.83333333333333 0.16666666666667 0.16312571917108 40.078 > 37 40 Ca 0.16666666666667 0.50000000000000 0.16312571917108 40.078 > 37 41 Ca 0.50000000000000 0.50000000000000 0.16312571917108 40.078 > 37 42 Ca 0.83333333333333 0.50000000000000 0.16312571917108 40.078 > 37 43 Ca 0.16666666666667 0.83333333333333 0.16312571917108 40.078 > 37 44 Ca 0.50000000000000 0.83333333333333 0.16312571917108 40.078 > 37 45 Ca 0.83333333333333 0.83333333333333 0.16312571917108 40.078 > 37 46 Ca 0.00000000000000 0.00000000000000 0.33687428082892 40.078 > 46 47 Ca 0.33333333333333 0.00000000000000 0.33687428082892 40.078 > 46 48 Ca 0.66666666666667 0.00000000000000 0.33687428082892 40.078 > 46 49 Ca 0.00000000000000 0.33333333333333 0.33687428082892 40.078 > 46 50 Ca 0.33333333333333 0.33333333333333 0.33687428082892 40.078 > 46 51 Ca 0.66666666666667 0.33333333333333 0.33687428082892 40.078 > 46 52 Ca 0.00000000000000 0.66666666666667 0.33687428082892 40.078 > 46 53 Ca 0.33333333333333 0.66666666666667 0.33687428082892 40.078 > 46 54 Ca 0.66666666666667 0.66666666666667 0.33687428082892 40.078 > 46 55 Ca 0.00000000000000 0.00000000000000 0.66312571917108 40.078 > 37 56 Ca 0.33333333333333 0.00000000000000 0.66312571917108 40.078 > 37 57 Ca 0.66666666666667 0.00000000000000 0.66312571917108 40.078 > 37 58 Ca 0.00000000000000 0.33333333333333 0.66312571917108 40.078 > 37 59 Ca 0.33333333333333 0.33333333333333 0.66312571917108 40.078 > 37 60 Ca 0.66666666666667 0.33333333333333 0.66312571917108 40.078 > 37 61 Ca 0.00000000000000 0.66666666666667 0.66312571917108 40.078 > 37 62 Ca 0.33333333333333 0.66666666666667 0.66312571917108 40.078 > 37 63 Ca 0.66666666666667 0.66666666666667 0.66312571917108 40.078 > 37 64 Ca 0.16666666666667 0.16666666666667 0.83687428082892 40.078 > 46 65 Ca 0.50000000000000 0.16666666666667 0.83687428082892 40.078 > 46 66 Ca 0.83333333333333 0.16666666666667 0.83687428082892 40.078 > 46 67 Ca 0.16666666666667 0.50000000000000 0.83687428082892 40.078 > 46 68 Ca 0.50000000000000 0.50000000000000 0.83687428082892 40.078 > 46 69 Ca 0.83333333333333 0.50000000000000 0.83687428082892 40.078 > 46 70 Ca 0.16666666666667 0.83333333333333 0.83687428082892 40.078 > 46 71 Ca 0.50000000000000 0.83333333333333 0.83687428082892 40.078 > 46 72 Ca 0.83333333333333 0.83333333333333 0.83687428082892 40.078 > 46 73 Zn 0.00000000000000 0.00000000000000 0.00000000000000 65.380 > 73 74 Zn 0.33333333333333 0.00000000000000 0.00000000000000 65.380 > 73 75 Zn 0.66666666666667 0.00000000000000 0.00000000000000 65.380 > 73 76 Zn 0.00000000000000 0.33333333333333 0.00000000000000 65.380 > 73 77 Zn 0.33333333333333 0.33333333333333 0.00000000000000 65.380 > 73 78 Zn 0.66666666666667 0.33333333333333 0.00000000000000 65.380 > 73 79 Zn 0.00000000000000 0.66666666666667 0.00000000000000 65.380 > 73 80 Zn 0.33333333333333 0.66666666666667 0.00000000000000 65.380 > 73 81 Zn 0.66666666666667 0.66666666666667 0.00000000000000 65.380 > 73 82 Zn 0.16666666666667 0.16666666666667 0.50000000000000 65.380 > 73 83 Zn 0.50000000000000 0.16666666666667 0.50000000000000 65.380 > 73 84 Zn 0.83333333333333 0.16666666666667 0.50000000000000 65.380 > 73 85 Zn 0.16666666666667 0.50000000000000 0.50000000000000 65.380 > 73 86 Zn 0.50000000000000 0.50000000000000 0.50000000000000 65.380 > 73 87 Zn 0.83333333333333 0.50000000000000 0.50000000000000 65.380 > 73 88 Zn 0.16666666666667 0.83333333333333 0.50000000000000 65.380 > 73 89 Zn 0.50000000000000 0.83333333333333 0.50000000000000 65.380 > 73 90 Zn 0.83333333333333 0.83333333333333 0.50000000000000 65.380 > 73 ---------------------------------------------------------------------------- NAC parameters were read from "phono3py_mlp_eval_fc3_disp.yaml.xz". --------------------------- Dielectric constant ---------------------------- 5.7997984 0.0000000 0.0000000 0.0000000 5.7997984 0.0000000 0.0000000 0.0000000 8.0694315 -------------------------- Born effective charges -------------------------- 1 N -2.3829633 0.0000000 0.0000000 0.0000000 -2.3829633 0.0000000 0.0000000 0.0000000 -3.8257960 2 N -2.3829633 0.0000000 0.0000000 0.0000000 -2.3829633 0.0000000 0.0000000 0.0000000 -3.8257960 3 Ca 2.3946756 0.0000000 0.0000000 0.0000000 2.3946756 0.0000000 0.0000000 0.0000000 2.6263416 4 Ca 2.3946756 0.0000000 0.0000000 0.0000000 2.3946756 0.0000000 0.0000000 0.0000000 2.6263416 5 Zn -0.0234246 0.0000000 0.0000000 0.0000000 -0.0234246 0.0000000 0.0000000 0.0000000 2.3989086 ---------------------------------------------------------------------------- Sets of supercell forces were read from "FORCES_FC3.xz". Displacement dataset for fc3 was read from "phono3py_mlp_eval_fc3_disp.yaml.xz". ----------------------------- Force constants ------------------------------ Computing fc3[ 1, x, x ] using numpy.linalg.pinv. Displacements (in Angstrom): [ 0.0100 0.0000 0.0000] [-0.0100 0.0000 0.0000] [ 0.0000 0.0000 0.0100] [ 0.0000 0.0000 -0.0100] Computing fc3[ 37, x, x ] using numpy.linalg.pinv. Displacements (in Angstrom): [ 0.0100 0.0000 0.0000] [-0.0100 0.0000 0.0000] [ 0.0000 0.0000 0.0100] [ 0.0000 0.0000 -0.0100] Computing fc3[ 73, x, x ] using numpy.linalg.pinv. Displacements (in Angstrom): [ 0.0100 0.0000 0.0000] [-0.0100 0.0000 0.0000] [ 0.0000 0.0000 0.0100] [ 0.0000 0.0000 -0.0100] Expanding fc3. Symmetrizing fc3 by traditional approach (N=3). Symmetrizing fc2 by traditional approach (N=3). Max drift of fc3: 0.00000000 (yyz) 0.00000000 (yyz) 0.00000000 (yzy) 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 2026-01-07 23:01:55]------------------------- _ ___ _ __ __| | / _ \ '_ \ / _` | | __/ | | | (_| | \___|_| |_|\__,_| ---------------------------- ------ calculate LTC ------- ---------------------------- _ _____ _ __ | |__ ___ _ __ ___|___ / _ __ _ _ | '_ \| '_ \ / _ \| '_ \ / _ \ |_ \| '_ \| | | | | |_) | | | | (_) | | | | (_) |__) | |_) | |_| | | .__/|_| |_|\___/|_| |_|\___/____/| .__/ \__, | |_| |_| |___/ 3.23.0 -------------------------[time 2026-01-07 23:01:56]------------------------- Compiled with OpenMP support (max 128 threads). Running in phono3py.load mode. Python version 3.14.2 Spglib version 2.6.1 ----------------------------- General settings ----------------------------- Run mode: conductivity-RTA HDF5 data compression filter: gzip Crystal structure was read from "phono3py.yaml". Supercell (dim): [3 3 1] Primitive matrix: [-0.5 0.5 0.5] [ 0.5 -0.5 0.5] [ 0.5 0.5 -0.5] Spacegroup: I4/mmm (139) ------------------------------ primitive cell ------------------------------ Lattice vectors: a -1.773366385000000 1.773366385000000 6.221046190000000 b 1.773366385000000 -1.773366385000000 6.221046190000000 c 1.773366385000000 1.773366385000000 -6.221046190000000 Atomic positions (fractional): 1 N 0.85343966708333 0.85343966708333 0.00000000000000 14.007 2 N 0.14656033291667 0.14656033291667 0.00000000000000 14.007 3 Ca 0.66312571917108 0.66312571917108 0.00000000000000 40.078 4 Ca 0.33687428082892 0.33687428082892 0.00000000000000 40.078 5 Zn 0.00000000000000 0.00000000000000 0.00000000000000 65.380 -------------------------------- supercell --------------------------------- Lattice vectors: a 10.640198310000001 0.000000000000000 0.000000000000000 b 0.000000000000000 10.640198310000001 0.000000000000000 c 0.000000000000000 0.000000000000000 12.442092380000000 Atomic positions (fractional): 1 N 0.16666666666667 0.16666666666667 0.35343966708333 14.007 > 1 2 N 0.50000000000000 0.16666666666667 0.35343966708333 14.007 > 1 3 N 0.83333333333333 0.16666666666667 0.35343966708333 14.007 > 1 4 N 0.16666666666667 0.50000000000000 0.35343966708333 14.007 > 1 5 N 0.50000000000000 0.50000000000000 0.35343966708333 14.007 > 1 6 N 0.83333333333333 0.50000000000000 0.35343966708333 14.007 > 1 7 N 0.16666666666667 0.83333333333333 0.35343966708333 14.007 > 1 8 N 0.50000000000000 0.83333333333333 0.35343966708333 14.007 > 1 9 N 0.83333333333333 0.83333333333333 0.35343966708333 14.007 > 1 10 N 0.00000000000000 0.00000000000000 0.14656033291667 14.007 > 10 11 N 0.33333333333333 0.00000000000000 0.14656033291667 14.007 > 10 12 N 0.66666666666667 0.00000000000000 0.14656033291667 14.007 > 10 13 N 0.00000000000000 0.33333333333333 0.14656033291667 14.007 > 10 14 N 0.33333333333333 0.33333333333333 0.14656033291667 14.007 > 10 15 N 0.66666666666667 0.33333333333333 0.14656033291667 14.007 > 10 16 N 0.00000000000000 0.66666666666667 0.14656033291667 14.007 > 10 17 N 0.33333333333333 0.66666666666667 0.14656033291667 14.007 > 10 18 N 0.66666666666667 0.66666666666667 0.14656033291667 14.007 > 10 19 N 0.00000000000000 0.00000000000000 0.85343966708333 14.007 > 1 20 N 0.33333333333333 0.00000000000000 0.85343966708333 14.007 > 1 21 N 0.66666666666667 0.00000000000000 0.85343966708333 14.007 > 1 22 N 0.00000000000000 0.33333333333333 0.85343966708333 14.007 > 1 23 N 0.33333333333333 0.33333333333333 0.85343966708333 14.007 > 1 24 N 0.66666666666667 0.33333333333333 0.85343966708333 14.007 > 1 25 N 0.00000000000000 0.66666666666667 0.85343966708333 14.007 > 1 26 N 0.33333333333333 0.66666666666667 0.85343966708333 14.007 > 1 27 N 0.66666666666667 0.66666666666667 0.85343966708333 14.007 > 1 28 N 0.16666666666667 0.16666666666667 0.64656033291667 14.007 > 10 29 N 0.50000000000000 0.16666666666667 0.64656033291667 14.007 > 10 30 N 0.83333333333333 0.16666666666667 0.64656033291667 14.007 > 10 31 N 0.16666666666667 0.50000000000000 0.64656033291667 14.007 > 10 32 N 0.50000000000000 0.50000000000000 0.64656033291667 14.007 > 10 33 N 0.83333333333333 0.50000000000000 0.64656033291667 14.007 > 10 34 N 0.16666666666667 0.83333333333333 0.64656033291667 14.007 > 10 35 N 0.50000000000000 0.83333333333333 0.64656033291667 14.007 > 10 36 N 0.83333333333333 0.83333333333333 0.64656033291667 14.007 > 10 37 Ca 0.16666666666667 0.16666666666667 0.16312571917108 40.078 > 37 38 Ca 0.50000000000000 0.16666666666667 0.16312571917108 40.078 > 37 39 Ca 0.83333333333333 0.16666666666667 0.16312571917108 40.078 > 37 40 Ca 0.16666666666667 0.50000000000000 0.16312571917108 40.078 > 37 41 Ca 0.50000000000000 0.50000000000000 0.16312571917108 40.078 > 37 42 Ca 0.83333333333333 0.50000000000000 0.16312571917108 40.078 > 37 43 Ca 0.16666666666667 0.83333333333333 0.16312571917108 40.078 > 37 44 Ca 0.50000000000000 0.83333333333333 0.16312571917108 40.078 > 37 45 Ca 0.83333333333333 0.83333333333333 0.16312571917108 40.078 > 37 46 Ca 0.00000000000000 0.00000000000000 0.33687428082892 40.078 > 46 47 Ca 0.33333333333333 0.00000000000000 0.33687428082892 40.078 > 46 48 Ca 0.66666666666667 0.00000000000000 0.33687428082892 40.078 > 46 49 Ca 0.00000000000000 0.33333333333333 0.33687428082892 40.078 > 46 50 Ca 0.33333333333333 0.33333333333333 0.33687428082892 40.078 > 46 51 Ca 0.66666666666667 0.33333333333333 0.33687428082892 40.078 > 46 52 Ca 0.00000000000000 0.66666666666667 0.33687428082892 40.078 > 46 53 Ca 0.33333333333333 0.66666666666667 0.33687428082892 40.078 > 46 54 Ca 0.66666666666667 0.66666666666667 0.33687428082892 40.078 > 46 55 Ca 0.00000000000000 0.00000000000000 0.66312571917108 40.078 > 37 56 Ca 0.33333333333333 0.00000000000000 0.66312571917108 40.078 > 37 57 Ca 0.66666666666667 0.00000000000000 0.66312571917108 40.078 > 37 58 Ca 0.00000000000000 0.33333333333333 0.66312571917108 40.078 > 37 59 Ca 0.33333333333333 0.33333333333333 0.66312571917108 40.078 > 37 60 Ca 0.66666666666667 0.33333333333333 0.66312571917108 40.078 > 37 61 Ca 0.00000000000000 0.66666666666667 0.66312571917108 40.078 > 37 62 Ca 0.33333333333333 0.66666666666667 0.66312571917108 40.078 > 37 63 Ca 0.66666666666667 0.66666666666667 0.66312571917108 40.078 > 37 64 Ca 0.16666666666667 0.16666666666667 0.83687428082892 40.078 > 46 65 Ca 0.50000000000000 0.16666666666667 0.83687428082892 40.078 > 46 66 Ca 0.83333333333333 0.16666666666667 0.83687428082892 40.078 > 46 67 Ca 0.16666666666667 0.50000000000000 0.83687428082892 40.078 > 46 68 Ca 0.50000000000000 0.50000000000000 0.83687428082892 40.078 > 46 69 Ca 0.83333333333333 0.50000000000000 0.83687428082892 40.078 > 46 70 Ca 0.16666666666667 0.83333333333333 0.83687428082892 40.078 > 46 71 Ca 0.50000000000000 0.83333333333333 0.83687428082892 40.078 > 46 72 Ca 0.83333333333333 0.83333333333333 0.83687428082892 40.078 > 46 73 Zn 0.00000000000000 0.00000000000000 0.00000000000000 65.380 > 73 74 Zn 0.33333333333333 0.00000000000000 0.00000000000000 65.380 > 73 75 Zn 0.66666666666667 0.00000000000000 0.00000000000000 65.380 > 73 76 Zn 0.00000000000000 0.33333333333333 0.00000000000000 65.380 > 73 77 Zn 0.33333333333333 0.33333333333333 0.00000000000000 65.380 > 73 78 Zn 0.66666666666667 0.33333333333333 0.00000000000000 65.380 > 73 79 Zn 0.00000000000000 0.66666666666667 0.00000000000000 65.380 > 73 80 Zn 0.33333333333333 0.66666666666667 0.00000000000000 65.380 > 73 81 Zn 0.66666666666667 0.66666666666667 0.00000000000000 65.380 > 73 82 Zn 0.16666666666667 0.16666666666667 0.50000000000000 65.380 > 73 83 Zn 0.50000000000000 0.16666666666667 0.50000000000000 65.380 > 73 84 Zn 0.83333333333333 0.16666666666667 0.50000000000000 65.380 > 73 85 Zn 0.16666666666667 0.50000000000000 0.50000000000000 65.380 > 73 86 Zn 0.50000000000000 0.50000000000000 0.50000000000000 65.380 > 73 87 Zn 0.83333333333333 0.50000000000000 0.50000000000000 65.380 > 73 88 Zn 0.16666666666667 0.83333333333333 0.50000000000000 65.380 > 73 89 Zn 0.50000000000000 0.83333333333333 0.50000000000000 65.380 > 73 90 Zn 0.83333333333333 0.83333333333333 0.50000000000000 65.380 > 73 ---------------------------------------------------------------------------- NAC parameters were read from "phono3py.yaml". --------------------------- Dielectric constant ---------------------------- 5.7997984 0.0000000 0.0000000 0.0000000 5.7997984 0.0000000 0.0000000 0.0000000 8.0694315 -------------------------- Born effective charges -------------------------- 1 N -2.3829633 0.0000000 0.0000000 0.0000000 -2.3829633 0.0000000 0.0000000 0.0000000 -3.8257960 2 N -2.3829633 0.0000000 0.0000000 0.0000000 -2.3829633 0.0000000 0.0000000 0.0000000 -3.8257960 3 Ca 2.3946756 0.0000000 0.0000000 0.0000000 2.3946756 0.0000000 0.0000000 0.0000000 2.6263416 4 Ca 2.3946756 0.0000000 0.0000000 0.0000000 2.3946756 0.0000000 0.0000000 0.0000000 2.6263416 5 Zn -0.0234246 0.0000000 0.0000000 0.0000000 -0.0234246 0.0000000 0.0000000 0.0000000 2.3989086 ---------------------------------------------------------------------------- fc3 was read from "fc3.hdf5". fc2 was read from "fc2.hdf5". ----------------------------- Force constants ------------------------------ Max drift of fc3: 0.00000000 (yyz) 0.00000000 (yyz) 0.00000000 (yzy) Max drift of fc2: -0.00000000 (zz) -0.00000000 (zz) --------------------------- Calculation settings --------------------------- Non-analytical term correction (NAC): True NAC unit conversion factor: 14.39965 BZ integration: Tetrahedron-method Temperature: 0.0 10.0 20.0 30.0 40.0 ... 1000.0 Cutoff frequency: 0.01 Frequency conversion factor to THz: 15.63330 Length for sampling mesh generation: 50.00 Generating grid system ... Generalized regular grid: [ 2 14 56 ] Grid generation matrix: [ 0 14 14 ] [ 14 0 14 ] [ 4 4 0 ] 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: 0.97, Number of G-points: 313, Lambda: 0.26 Running harmonic phonon calculations... -------------------- Lattice thermal conductivity (RTA) -------------------- ======================= Grid point 0 (1/164) ======================= q-point: ( 0.00 0.00 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.84e-05 1.84e-05 2.98e-04 2.98e-04 5.98e-04 Number of triplets: 164 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| -0.000 ( 0.000 0.000 0.000) 0.000 -0.000 ( 0.000 0.000 0.000) 0.000 0.000 ( 0.000 0.000 0.000) 0.000 4.804 ( 0.000 0.000 0.000) 0.000 4.804 ( 0.000 0.000 0.000) 0.000 5.030 ( 0.000 0.000 0.000) 0.000 5.030 ( 0.000 0.000 0.000) 0.000 7.557 ( 0.000 0.000 0.000) 0.000 7.557 ( 0.000 0.000 0.000) 0.000 7.781 ( 0.000 0.000 0.000) 0.000 7.854 ( 0.000 0.000 0.000) 0.000 8.542 ( 0.000 0.000 0.000) 0.000 8.542 ( 0.000 0.000 0.000) 0.000 19.964 ( 0.000 0.000 0.000) 0.000 20.346 ( 0.000 0.000 0.000) 0.000 ======================= Grid point 1 (2/164) ======================= q-point: (-0.50 0.00 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.84e-05 1.84e-05 2.98e-04 2.98e-04 5.98e-04 Number of triplets: 218 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 3.141 ( 0.000 0.000 0.000) 0.000 3.778 ( -0.000 -0.000 -0.000) 0.000 4.857 ( -0.000 0.000 -0.000) 0.000 5.053 ( 0.000 -0.000 0.000) 0.000 5.086 ( 0.000 0.000 0.000) 0.000 5.595 ( 0.000 0.000 0.000) 0.000 6.010 ( 0.000 0.000 0.000) 0.000 7.782 ( 0.000 0.000 -0.000) 0.000 8.730 ( 0.000 0.000 0.000) 0.000 9.063 ( -0.000 0.000 -0.000) 0.000 9.165 ( 0.000 0.000 0.000) 0.000 12.252 ( 0.000 0.000 0.000) 0.000 12.621 ( 0.000 0.000 0.000) 0.000 19.696 ( 0.000 0.000 0.000) 0.000 20.623 ( 0.000 0.000 0.000) 0.000 ======================= Grid point 3 (3/164) ======================= q-point: (-0.50 0.00 0.07) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.84e-05 1.84e-05 2.98e-04 2.98e-04 5.98e-04 Number of triplets: 784 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 3.114 ( -0.106 -2.495 -1.940) 3.162 3.708 ( 0.354 -6.554 -2.862) 7.160 4.704 ( -2.114 -10.160 -19.529) 22.115 4.935 ( 9.588 -11.172 4.326) 15.344 5.316 ( 2.712 8.033 -1.371) 8.589 5.755 ( 2.891 10.189 7.848) 13.182 6.059 ( 7.611 -1.632 3.813) 8.668 7.866 ( 10.405 -2.222 0.323) 10.645 8.534 ( -3.154 -15.031 11.710) 19.313 8.875 ( -7.656 -8.372 -10.791) 15.657 9.252 ( 9.976 -3.254 -1.098) 10.551 11.945 ( -9.193 -19.081 -2.661) 21.347 12.532 ( -8.271 -1.518 11.255) 14.049 19.653 ( -3.712 -0.026 -0.296) 3.724 20.677 ( -2.854 7.709 -11.437) 14.085 ======================= Grid point 4 (4/164) ======================= q-point: ( 0.00 0.00 0.07) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.84e-05 1.84e-05 2.98e-04 2.98e-04 5.98e-04 Number of triplets: 280 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.682 ( 18.059 18.059 0.000) 25.540 1.053 ( 25.262 25.262 0.000) 35.726 1.780 ( 40.722 40.722 0.000) 57.590 4.867 ( 3.134 3.134 0.000) 4.432 5.114 ( 2.232 2.232 0.000) 3.156 5.302 ( 10.221 10.221 0.000) 14.455 5.332 ( 14.078 14.078 0.000) 19.909 7.323 ( -4.621 -4.621 0.000) 6.535 7.694 ( 6.628 6.628 0.000) 9.374 7.769 ( -0.477 -0.477 0.000) 0.675 8.343 ( 17.717 17.717 0.000) 25.056 8.642 ( 4.873 4.873 0.000) 6.891 13.267 ( -2.260 -2.260 0.000) 3.196 19.953 ( -0.495 -0.495 0.000) 0.700 20.286 ( -2.923 -2.923 0.000) 4.134 ======================= Grid point 5 (5/164) ======================= q-point: ( 0.00 0.00 0.14) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.84e-05 1.84e-05 2.98e-04 2.98e-04 5.98e-04 Number of triplets: 283 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.445 ( 19.448 19.448 0.000) 27.503 1.989 ( 20.596 20.596 0.000) 29.127 3.111 ( 23.295 23.295 0.000) 32.944 5.058 ( 6.340 6.340 0.000) 8.966 5.339 ( 10.054 10.054 0.000) 14.218 5.580 ( 2.332 2.332 0.000) 3.298 6.048 ( 19.811 19.811 0.000) 28.017 7.288 ( 2.024 2.024 0.000) 2.862 7.756 ( 0.105 0.105 0.000) 0.148 8.069 ( 11.693 11.693 0.000) 16.537 8.920 ( 8.715 8.715 0.000) 12.325 9.156 ( 21.371 21.371 0.000) 30.223 13.108 ( -5.895 -5.895 0.000) 8.337 19.930 ( -0.540 -0.540 0.000) 0.763 20.121 ( -5.101 -5.101 0.000) 7.214 ======================= Grid point 6 (6/164) ======================= q-point: (-0.50 0.00 0.14) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.84e-05 1.84e-05 2.98e-04 2.98e-04 5.98e-04 Number of triplets: 784 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 3.062 ( 2.909 -4.101 -9.089) 10.387 3.553 ( 1.430 -10.699 -6.684) 12.697 4.452 ( -1.817 -9.452 -28.338) 29.928 4.995 ( 16.528 -9.538 9.674) 21.395 5.480 ( 1.641 4.161 -0.863) 4.555 5.904 ( 2.200 -2.448 9.710) 10.252 6.377 ( 18.747 6.689 2.767) 20.096 7.963 ( -0.462 -12.445 10.227) 16.115 8.224 ( 10.748 -10.010 0.493) 14.696 8.460 ( -5.874 -14.774 -5.800) 16.924 9.442 ( 16.153 -3.967 -2.413) 16.807 11.218 ( -12.434 -28.506 -4.231) 31.386 12.236 ( -12.276 -5.936 19.443) 23.748 19.571 ( -6.407 2.606 -1.574) 7.094 20.788 ( -6.289 11.659 -19.136) 23.274 ======================= Grid point 7 (7/164) ======================= q-point: (-0.50 0.00 0.21) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.84e-05 1.84e-05 2.98e-04 2.98e-04 5.98e-04 Number of triplets: 784 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 3.118 ( 9.597 -2.309 -15.644) 18.498 3.330 ( 0.884 -13.098 -13.377) 18.743 4.294 ( 0.845 -4.817 -28.962) 29.372 5.162 ( 16.734 -9.562 13.924) 23.777 5.557 ( 1.237 0.594 -0.134) 1.379 5.821 ( 6.120 -11.333 9.076) 15.756 6.968 ( 23.769 6.763 -0.085) 24.712 7.602 ( -3.580 -15.045 8.429) 17.613 7.844 ( -10.198 -11.635 -2.242) 15.633 8.600 ( 20.760 -7.026 6.457) 22.848 9.717 ( 18.220 -4.879 -6.250) 19.871 10.449 ( -4.782 -24.881 -7.042) 26.296 11.906 ( -6.993 -3.962 25.978) 27.194 19.516 ( -7.351 5.887 -2.572) 9.763 20.869 ( -9.789 12.035 -22.856) 27.624 ======================= Grid point 8 (8/164) ======================= q-point: ( 0.00 0.00 0.21) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.84e-05 1.84e-05 2.98e-04 2.98e-04 5.98e-04 Number of triplets: 280 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.219 ( 18.633 18.633 0.000) 26.352 2.669 ( 12.909 12.909 0.000) 18.256 3.638 ( 4.975 4.975 0.000) 7.035 5.368 ( 8.695 8.695 0.000) 12.296 5.559 ( -1.868 -1.868 0.000) 2.642 5.878 ( 14.111 14.111 0.000) 19.956 6.809 ( 16.854 16.854 0.000) 23.834 7.367 ( 0.834 0.834 0.000) 1.179 7.803 ( 2.429 2.429 0.000) 3.435 8.614 ( 15.051 15.051 0.000) 21.285 9.325 ( 11.130 11.130 0.000) 15.740 9.917 ( 14.635 14.635 0.000) 20.697 12.777 ( -10.581 -10.581 0.000) 14.964 19.884 ( -6.611 -6.611 0.000) 9.350 19.920 ( 0.163 0.163 0.000) 0.230 ======================= Grid point 9 (9/164) ======================= q-point: ( 0.00 0.00 0.29) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.84e-05 1.84e-05 2.98e-04 2.98e-04 5.98e-04 Number of triplets: 283 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.919 ( 15.797 15.797 0.000) 22.340 3.043 ( 6.169 6.169 0.000) 8.724 3.698 ( -0.376 -0.376 0.000) 0.531 5.514 ( 0.233 0.233 0.000) 0.330 5.713 ( 7.833 7.833 0.000) 11.077 6.310 ( 6.914 6.914 0.000) 9.778 7.319 ( -3.287 -3.287 0.000) 4.649 7.358 ( 10.343 10.343 0.000) 14.627 7.935 ( 3.343 3.343 0.000) 4.728 9.244 ( 15.603 15.603 0.000) 22.066 9.793 ( 11.735 11.735 0.000) 16.595 10.251 ( 1.739 1.739 0.000) 2.460 12.269 ( -14.256 -14.256 0.000) 20.160 19.594 ( -7.657 -7.657 0.000) 10.829 19.948 ( 1.207 1.207 0.000) 1.707 ======================= Grid point 12 (10/164) ======================= q-point: ( 0.00 0.00 0.36) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.84e-05 1.84e-05 2.98e-04 2.98e-04 5.98e-04 Number of triplets: 280 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 3.207 ( 2.431 2.431 0.000) 3.438 3.472 ( 11.511 11.511 0.000) 16.278 3.681 ( -0.046 -0.046 0.000) 0.065 5.605 ( 4.381 4.381 0.000) 6.196 5.970 ( 4.847 4.847 0.000) 6.855 6.482 ( 2.497 2.497 0.000) 3.531 7.109 ( -6.984 -6.984 0.000) 9.877 7.661 ( 5.113 5.113 0.000) 7.231 8.001 ( -0.509 -0.509 0.000) 0.720 9.818 ( 12.321 12.321 0.000) 17.424 10.105 ( -7.738 -7.738 0.000) 10.943 10.234 ( 9.724 9.724 0.000) 13.752 11.678 ( -14.255 -14.255 0.000) 20.160 19.283 ( -7.476 -7.476 0.000) 10.572 20.010 ( 1.684 1.684 0.000) 2.381 ======================= Grid point 13 (11/164) ======================= q-point: ( 0.00 0.00 0.43) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.84e-05 1.84e-05 2.98e-04 2.98e-04 5.98e-04 Number of triplets: 283 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 3.267 ( 0.759 0.759 0.000) 1.073 3.700 ( 0.781 0.781 0.000) 1.105 3.837 ( 6.454 6.454 0.000) 9.128 5.850 ( 7.246 7.246 0.000) 10.248 6.108 ( 2.126 2.126 0.000) 3.006 6.559 ( 1.502 1.502 0.000) 2.125 6.778 ( -8.922 -8.922 0.000) 12.617 7.798 ( 1.961 1.961 0.000) 2.773 7.911 ( -3.144 -3.144 0.000) 4.447 9.756 ( -7.876 -7.876 0.000) 11.139 10.204 ( 6.614 6.614 0.000) 9.354 10.544 ( 5.393 5.393 0.000) 7.627 11.191 ( -9.060 -9.060 0.000) 12.813 19.026 ( -4.853 -4.853 0.000) 6.863 20.070 ( 1.182 1.182 0.000) 1.671 ======================= Grid point 17 (12/164) ======================= q-point: ( 0.00 0.00 -0.50) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.84e-05 1.84e-05 2.98e-04 2.98e-04 5.98e-04 Number of triplets: 152 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 3.281 ( 0.000 0.000 0.000) 0.000 3.721 ( 0.000 0.000 0.000) 0.000 3.971 ( 0.000 0.000 0.000) 0.000 6.070 ( 0.000 0.000 0.000) 0.000 6.150 ( 0.000 0.000 0.000) 0.000 6.520 ( -0.000 -0.000 0.000) 0.000 6.594 ( 0.000 0.000 0.000) 0.000 7.831 ( 0.000 0.000 0.000) 0.000 7.836 ( 0.000 0.000 0.000) 0.000 9.582 ( 0.000 0.000 0.000) 0.000 10.339 ( 0.000 0.000 0.000) 0.000 10.655 ( 0.000 0.000 0.000) 0.000 11.001 ( 0.000 0.000 0.000) 0.000 18.923 ( 0.000 0.000 0.000) 0.000 20.096 ( 0.000 0.000 0.000) 0.000 ======================= Grid point 31 (13/164) ======================= q-point: (-0.23 -0.02 0.02) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.84e-05 1.84e-05 2.98e-04 2.98e-04 5.98e-04 Number of triplets: 420 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.106 ( -0.000 -22.957 -30.021) 37.793 2.338 ( -0.000 -31.045 -7.704) 31.986 3.312 ( -0.000 -25.527 -22.642) 34.122 4.610 ( 0.000 -4.222 16.716) 17.241 5.355 ( 0.000 -23.777 18.222) 29.957 5.450 ( -0.000 -2.251 -8.794) 9.078 6.192 ( -0.000 -5.345 -3.306) 6.285 7.551 ( 0.000 -2.090 1.608) 2.638 7.596 ( -0.000 -12.255 1.897) 12.401 7.843 ( -0.000 -8.928 -3.859) 9.726 8.795 ( -0.000 -6.158 -1.980) 6.468 9.704 ( -0.000 -47.398 0.819) 47.405 12.672 ( 0.000 -16.928 50.191) 52.969 19.869 ( -0.000 9.031 -4.656) 10.161 20.815 ( -0.000 13.983 -46.005) 48.083 ======================= Grid point 32 (14/164) ======================= q-point: ( 0.27 -0.02 0.02) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.84e-05 1.84e-05 2.98e-04 2.98e-04 5.98e-04 Number of triplets: 420 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.589 ( 0.000 23.977 12.799) 27.180 2.912 ( 0.000 25.664 5.737) 26.298 3.662 ( 0.000 11.497 23.727) 26.366 4.695 ( -0.000 4.271 -11.773) 12.524 5.468 ( 0.000 -0.802 4.922) 4.987 5.822 ( -0.000 19.694 -14.449) 24.426 6.174 ( -0.000 -5.283 0.907) 5.360 7.608 ( 0.000 3.468 -0.572) 3.515 7.922 ( -0.000 19.936 -6.464) 20.958 8.117 ( 0.000 16.654 9.053) 18.956 8.923 ( 0.000 6.396 1.244) 6.516 10.642 ( 0.000 44.367 0.688) 44.372 12.889 ( -0.000 5.749 -29.978) 30.524 19.748 ( -0.000 -3.341 -2.203) 4.002 20.591 ( 0.000 -8.819 34.168) 35.288 ======================= Grid point 33 (15/164) ======================= q-point: ( 0.27 -0.02 0.09) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.84e-05 1.84e-05 2.98e-04 2.98e-04 5.98e-04 Number of triplets: 784 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.992 ( -1.349 15.788 -4.236) 16.402 3.388 ( 1.958 18.259 5.280) 19.107 3.884 ( 0.254 11.361 27.762) 29.998 4.894 ( 9.986 5.535 -7.045) 13.416 5.424 ( 1.249 -5.211 1.750) 5.637 6.089 ( 2.478 -3.656 -7.160) 8.413 6.131 ( 8.134 1.568 -4.930) 9.640 7.816 ( 12.216 2.874 -0.081) 12.550 8.352 ( -3.077 21.965 -7.114) 23.292 8.394 ( -4.359 15.522 9.897) 18.918 9.144 ( 9.517 5.446 1.001) 11.010 11.365 ( -7.388 32.568 1.655) 33.436 12.840 ( -8.748 -1.702 -16.713) 18.941 19.687 ( -2.844 -0.546 -4.932) 5.719 20.435 ( -2.509 -3.486 23.148) 23.543 ======================= Grid point 34 (16/164) ======================= q-point: (-0.23 -0.02 0.09) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.84e-05 1.84e-05 2.98e-04 2.98e-04 5.98e-04 Number of triplets: 784 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.740 ( 9.382 -20.730 -29.105) 36.944 1.816 ( 9.236 -25.798 -26.666) 38.235 2.818 ( 19.420 -36.330 -22.908) 47.135 4.646 ( 10.787 -3.275 20.205) 23.137 4.956 ( 1.914 -17.382 22.401) 28.418 5.531 ( 11.185 -0.819 -9.744) 14.857 5.931 ( 2.476 -20.227 -7.926) 21.865 7.429 ( -3.730 0.315 -6.962) 7.904 7.673 ( 7.736 -0.894 5.355) 9.451 7.764 ( 6.272 -3.255 1.847) 7.303 8.780 ( 8.649 -8.966 -2.028) 12.621 8.867 ( 7.279 -33.761 1.179) 34.557 12.232 ( 8.987 -28.581 73.050) 78.955 20.039 ( -6.688 12.472 -10.295) 17.500 21.089 ( -11.015 21.410 -60.156) 64.795 ======================= Grid point 36 (17/164) ======================= q-point: ( 0.27 -0.02 0.16) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.84e-05 1.84e-05 2.98e-04 2.98e-04 5.98e-04 Number of triplets: 784 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 3.176 ( -0.489 5.830 -8.734) 10.513 3.664 ( -0.532 7.504 1.172) 7.613 4.166 ( -2.795 18.488 25.630) 31.726 5.276 ( 14.088 5.451 -3.763) 15.567 5.362 ( 4.829 -4.621 1.406) 6.830 6.049 ( 6.332 -7.957 -11.251) 15.165 6.309 ( 11.675 -3.803 0.399) 12.285 8.096 ( 7.910 0.401 3.184) 8.536 8.522 ( 3.100 3.829 5.299) 7.235 8.649 ( -9.630 16.268 -6.331) 19.936 9.497 ( 15.000 4.054 0.187) 15.539 11.615 ( -17.079 16.905 2.753) 24.188 12.494 ( -16.302 -6.669 -8.107) 19.390 19.582 ( -6.093 -1.327 -2.870) 6.865 20.371 ( -3.948 3.777 10.388) 11.737 ======================= Grid point 37 (18/164) ======================= q-point: ( 0.27 -0.02 0.23) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.84e-05 1.84e-05 2.98e-04 2.98e-04 5.98e-04 Number of triplets: 784 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 3.268 ( 1.547 3.327 -8.822) 9.554 3.722 ( -2.260 2.318 -0.773) 3.328 4.437 ( -6.199 16.102 14.604) 22.604 5.426 ( 8.796 -1.286 2.015) 9.115 5.585 ( 8.707 -2.477 -4.627) 10.167 6.104 ( 12.738 -4.266 -9.513) 16.460 6.482 ( 13.005 -1.728 4.622) 13.909 8.052 ( -6.293 -4.110 7.985) 10.966 8.538 ( -14.571 2.675 -7.055) 16.408 8.816 ( 17.311 -2.407 2.043) 17.597 9.875 ( 16.567 1.617 -1.463) 16.710 11.408 ( -22.157 3.791 2.558) 22.624 11.968 ( -19.627 -8.030 -2.050) 21.305 19.399 ( -8.494 -1.439 -0.517) 8.630 20.412 ( -5.603 9.026 0.428) 10.632 ======================= Grid point 39 (19/164) ======================= q-point: (-0.23 -0.02 0.30) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.84e-05 1.84e-05 2.98e-04 2.98e-04 5.98e-04 Number of triplets: 784 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.591 ( 22.569 0.958 -12.123) 25.637 2.949 ( 24.764 2.874 -9.204) 26.575 3.699 ( 9.417 3.418 -21.113) 23.369 4.797 ( 4.274 9.886 11.312) 15.619 5.497 ( -1.814 2.059 -2.744) 3.881 5.862 ( 18.767 3.444 12.384) 22.747 6.238 ( -4.085 7.463 -1.110) 8.580 7.757 ( 2.883 13.358 0.531) 13.675 7.899 ( 19.695 -2.327 5.751) 20.649 8.086 ( 15.469 -2.063 -7.266) 17.215 9.025 ( 6.190 9.619 -1.835) 11.585 10.601 ( 42.367 -3.993 -0.962) 42.566 12.815 ( 4.470 -7.067 28.233) 29.446 19.719 ( -3.118 -2.775 3.021) 5.153 20.558 ( -8.334 -3.146 -33.165) 34.341 ======================= Grid point 40 (20/164) ======================= q-point: (-0.73 -0.02 0.30) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.84e-05 1.84e-05 2.98e-04 2.98e-04 5.98e-04 Number of triplets: 784 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 3.390 ( 2.518 4.301 -8.193) 9.590 3.693 ( -2.367 -0.300 -3.779) 4.469 4.561 ( -8.378 11.406 1.593) 14.242 5.584 ( 5.693 -4.023 -3.658) 7.873 5.623 ( 11.040 -5.362 1.949) 12.427 6.243 ( 9.790 -7.107 -2.837) 12.426 6.858 ( 13.552 11.901 3.910) 18.455 7.796 ( -4.292 -7.935 6.986) 11.410 8.140 ( -17.327 -8.111 -4.106) 19.567 9.112 ( 17.679 -5.028 4.485) 18.920 10.234 ( 15.555 2.041 -4.602) 16.350 10.975 ( -17.356 -4.573 -2.685) 18.148 11.446 ( -17.597 -4.743 5.951) 19.172 19.220 ( -8.284 1.284 0.157) 8.384 20.480 ( -7.820 10.646 -4.680) 14.014 ======================= Grid point 41 (21/164) ======================= q-point: (-0.73 -0.02 0.37) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.84e-05 1.84e-05 2.98e-04 2.98e-04 5.98e-04 Number of triplets: 420 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 3.487 ( -2.197 2.197 -5.012) 5.897 3.645 ( 0.639 -0.639 -7.830) 7.882 4.586 ( -9.397 9.397 -5.289) 14.303 5.576 ( 5.388 -5.388 -4.238) 8.719 5.718 ( 9.568 -9.568 4.921) 14.398 6.254 ( 6.136 -6.136 -0.400) 8.688 7.295 ( -7.580 7.580 1.739) 10.860 7.661 ( 3.657 -3.657 5.988) 7.912 7.703 ( 4.096 -4.096 -0.825) 5.851 9.256 ( 9.687 -9.687 6.973) 15.372 10.580 ( 9.174 -9.174 -3.303) 13.388 10.590 ( -5.248 5.248 -13.292) 15.224 11.184 ( -7.016 7.016 13.331) 16.618 19.145 ( -5.330 5.330 0.255) 7.542 20.510 ( -9.842 9.842 -6.208) 15.241 ======================= Grid point 42 (22/164) ======================= q-point: (-0.23 -0.02 0.37) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.84e-05 1.84e-05 2.98e-04 2.98e-04 5.98e-04 Number of triplets: 784 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.985 ( 13.401 1.043 2.500) 13.672 3.413 ( 17.659 0.234 -8.213) 19.477 3.891 ( 8.080 0.374 -23.954) 25.283 5.166 ( 5.196 16.077 6.527) 18.113 5.453 ( -4.232 1.631 -1.404) 4.748 6.124 ( 2.291 2.193 11.068) 11.514 6.405 ( -5.886 17.312 -0.246) 18.287 8.054 ( 4.284 4.279 -3.589) 7.039 8.243 ( 21.457 -7.541 4.377) 23.161 8.391 ( 8.935 10.605 -1.315) 13.930 9.399 ( 5.498 15.127 -1.647) 16.180 11.152 ( 28.616 -13.508 -2.204) 31.720 12.595 ( -3.292 -15.035 14.441) 21.105 19.606 ( -1.219 -5.040 5.621) 7.648 20.365 ( -2.884 -4.301 -21.370) 21.988 ======================= Grid point 43 (23/164) ======================= q-point: (-0.23 -0.02 0.45) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.84e-05 1.84e-05 2.98e-04 2.98e-04 5.98e-04 Number of triplets: 784 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 3.184 ( 5.345 1.360 6.554) 8.566 3.636 ( 7.036 -2.245 -0.777) 7.426 4.106 ( 15.145 -3.000 -24.013) 28.548 5.448 ( -1.208 5.362 -0.374) 5.509 5.581 ( 2.441 13.485 3.308) 14.098 6.179 ( -2.845 7.043 11.219) 13.549 6.596 ( -8.492 15.506 -2.975) 17.928 8.071 ( 2.377 -7.539 -7.139) 10.652 8.385 ( 12.068 -12.825 6.743) 18.858 8.833 ( 0.541 21.187 0.471) 21.200 9.820 ( 3.839 16.341 -0.176) 16.787 11.218 ( 14.643 -21.685 -3.327) 26.377 12.124 ( -7.330 -19.679 6.555) 21.999 19.441 ( -2.414 -7.731 2.883) 8.597 20.283 ( 3.554 -4.632 -8.884) 10.631 ======================= Grid point 46 (24/164) ======================= q-point: (-0.23 -0.02 0.52) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.84e-05 1.84e-05 2.98e-04 2.98e-04 5.98e-04 Number of triplets: 784 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 3.305 ( 3.969 1.977 6.511) 7.877 3.672 ( 2.468 -2.533 2.058) 4.092 4.306 ( 13.456 -6.637 -12.938) 19.811 5.599 ( 1.457 8.313 -0.000) 8.440 5.746 ( -5.719 7.757 4.363) 10.579 6.346 ( -1.531 9.856 7.722) 12.614 6.732 ( -1.217 10.859 -6.444) 12.686 7.908 ( -2.733 -6.696 -5.976) 9.382 8.216 ( 0.453 -15.458 5.404) 16.382 9.207 ( -4.419 19.064 -2.109) 19.683 10.186 ( 2.719 13.072 3.412) 13.781 10.966 ( 5.345 -20.210 -3.090) 21.132 11.570 ( -7.278 -19.190 1.274) 20.563 19.225 ( -1.687 -8.500 0.430) 8.676 20.297 ( 7.316 -5.577 -0.309) 9.204 ======================= Grid point 47 (25/164) ======================= q-point: ( 0.77 -0.02 -0.41) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.84e-05 1.84e-05 2.98e-04 2.98e-04 5.98e-04 Number of triplets: 784 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 3.415 ( 4.131 -0.265 3.516) 5.431 3.658 ( -0.026 -0.832 5.914) 5.972 4.383 ( 10.495 -9.053 -2.018) 14.006 5.703 ( -6.620 6.700 6.243) 11.300 5.843 ( -2.778 9.944 -3.065) 10.770 6.369 ( -5.822 2.487 3.131) 7.063 7.038 ( 12.852 2.930 -4.713) 13.999 7.754 ( -4.714 0.208 -4.033) 6.208 7.862 ( -7.458 -8.609 1.541) 11.494 9.406 ( -6.091 11.061 -6.704) 14.296 10.430 ( 6.653 0.143 11.367) 13.171 10.754 ( -2.819 -0.474 -0.068) 2.859 11.123 ( -1.617 -14.041 -6.704) 15.643 19.072 ( 1.918 -6.176 -0.394) 6.479 20.329 ( 8.024 -7.042 3.424) 11.211 ======================= Grid point 53 (26/164) ======================= q-point: ( 0.27 -0.02 -0.20) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.84e-05 1.84e-05 2.98e-04 2.98e-04 5.98e-04 Number of triplets: 784 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.138 ( -21.462 3.969 28.670) 36.033 2.404 ( -28.966 5.742 11.481) 31.683 3.411 ( -21.188 8.995 19.503) 30.170 4.717 ( -3.730 10.078 -15.945) 19.228 5.364 ( -21.244 1.669 -15.974) 26.632 5.554 ( -2.671 7.866 5.483) 9.953 6.223 ( -7.123 4.734 4.032) 9.456 7.561 ( -12.952 -2.558 0.864) 13.230 7.707 ( -2.399 10.839 -3.674) 11.693 7.850 ( -7.000 3.528 1.919) 8.070 8.901 ( -5.996 9.755 2.834) 11.796 9.708 ( -44.901 0.597 -0.299) 44.906 12.642 ( -13.467 -2.843 -46.472) 48.467 19.828 ( 7.961 -3.835 3.204) 9.400 20.765 ( 12.388 -4.727 43.794) 45.757 ======================= Grid point 56 (27/164) ======================= q-point: ( 0.27 -0.02 -0.12) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.84e-05 1.84e-05 2.98e-04 2.98e-04 5.98e-04 Number of triplets: 420 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.978 ( -12.999 12.999 41.613) 45.493 2.107 ( -19.981 19.981 11.364) 30.456 3.267 ( -21.941 21.941 16.946) 35.356 4.871 ( -8.452 8.452 -16.816) 20.631 5.074 ( -12.541 12.541 -20.099) 26.805 5.671 ( -1.203 1.203 5.498) 5.755 6.141 ( -17.748 17.748 7.667) 26.245 7.381 ( -0.084 0.084 4.722) 4.724 7.714 ( -0.887 0.887 -2.788) 3.057 8.012 ( -11.396 11.396 -5.032) 16.884 8.987 ( -9.158 9.158 5.905) 14.233 9.134 ( -22.507 22.507 -1.526) 31.866 12.425 ( -8.975 8.975 -55.537) 56.969 19.878 ( 8.354 -8.354 5.849) 13.183 20.853 ( 11.403 -11.403 48.692) 51.293 ======================= Grid point 59 (28/164) ======================= q-point: (-0.46 -0.04 0.04) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.84e-05 1.84e-05 2.98e-04 2.98e-04 5.98e-04 Number of triplets: 436 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 3.116 ( -0.000 -2.498 -1.265) 2.800 3.703 ( -0.000 -7.544 -2.962) 8.105 4.728 ( -0.000 -10.698 -20.693) 23.295 4.831 ( 0.000 -11.765 5.249) 12.882 5.287 ( 0.000 9.764 -1.328) 9.854 5.724 ( 0.000 10.650 7.062) 12.778 5.984 ( 0.000 -2.953 4.912) 5.731 7.755 ( -0.000 -2.608 -0.112) 2.610 8.569 ( 0.000 -15.267 12.066) 19.459 8.965 ( -0.000 -9.687 -11.711) 15.199 9.137 ( -0.000 -2.707 -0.421) 2.739 12.039 ( -0.000 -19.898 -2.534) 20.059 12.617 ( 0.000 -1.834 11.675) 11.818 19.691 ( -0.000 -0.059 -0.550) 0.554 20.707 ( -0.000 7.965 -11.673) 14.132 ======================= Grid point 60 (29/164) ======================= q-point: ( 0.04 -0.04 0.04) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.84e-05 1.84e-05 2.98e-04 2.98e-04 5.98e-04 Number of triplets: 266 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.486 ( 0.000 26.250 -0.000) 26.250 0.802 ( 0.000 39.180 -0.000) 39.180 1.252 ( 0.000 59.781 -0.000) 59.781 4.804 ( 0.000 0.036 -0.000) 0.036 5.078 ( 0.000 4.554 -0.000) 4.554 5.111 ( 0.000 3.473 -0.000) 3.473 5.289 ( 0.000 23.351 -0.000) 23.351 7.428 ( -0.000 -6.697 0.000) 6.697 7.555 ( -0.000 -0.192 0.000) 0.192 7.775 ( -0.000 -0.459 0.000) 0.459 8.179 ( 0.000 26.307 -0.000) 26.307 8.571 ( 0.000 2.838 -0.000) 2.838 13.308 ( -0.000 -0.108 0.000) 0.108 19.959 ( -0.000 -0.448 0.000) 0.448 20.316 ( -0.000 -2.980 0.000) 2.980 ======================= Grid point 61 (30/164) ======================= q-point: ( 0.04 -0.04 0.11) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.84e-05 1.84e-05 2.98e-04 2.98e-04 5.98e-04 Number of triplets: 490 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.155 ( 9.140 27.810 -0.000) 29.274 1.662 ( 10.625 32.287 -0.000) 33.991 2.615 ( 22.835 38.416 -0.000) 44.690 4.897 ( 7.816 0.379 -0.000) 7.825 5.250 ( 0.987 11.730 0.000) 11.772 5.377 ( 15.020 3.553 -0.000) 15.434 5.825 ( 2.258 24.329 0.000) 24.434 7.305 ( -3.131 3.835 0.000) 4.951 7.764 ( -0.562 0.370 0.000) 0.673 7.765 ( 15.980 1.362 -0.000) 16.038 8.746 ( 7.911 5.620 -0.000) 9.704 8.897 ( 6.048 35.826 0.000) 36.333 13.231 ( -5.893 -1.544 0.000) 6.092 19.944 ( -0.622 -0.308 0.000) 0.694 20.202 ( -2.796 -5.253 0.000) 5.951 ======================= Grid point 62 (31/164) ======================= q-point: (-0.46 -0.04 0.11) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.84e-05 1.84e-05 2.98e-04 2.98e-04 5.98e-04 Number of triplets: 784 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 3.033 ( 0.205 -5.589 -7.353) 9.238 3.505 ( 2.793 -13.690 -6.624) 15.463 4.483 ( -1.226 -10.847 -28.855) 30.851 4.713 ( 10.428 -10.531 9.896) 17.820 5.458 ( 0.417 5.674 -1.301) 5.837 5.876 ( 1.258 -4.235 10.041) 10.970 6.069 ( 10.800 6.767 3.751) 13.286 7.803 ( 10.876 -3.945 1.235) 11.635 8.149 ( -1.477 -21.296 11.842) 24.412 8.614 ( -6.323 -17.055 -10.295) 20.901 9.170 ( 10.188 -4.706 -1.465) 11.317 11.416 ( -6.900 -32.843 -3.217) 33.714 12.434 ( -7.049 -8.770 21.326) 24.113 19.676 ( -3.770 2.851 -3.007) 5.601 20.889 ( -3.538 12.854 -20.321) 24.304 ======================= Grid point 63 (32/164) ======================= q-point: (-0.46 -0.04 0.18) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.84e-05 1.84e-05 2.98e-04 2.98e-04 5.98e-04 Number of triplets: 788 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.955 ( 6.069 -6.576 -16.737) 18.979 3.279 ( 4.336 -16.055 -12.942) 21.073 4.281 ( 0.436 -7.666 -30.859) 31.800 4.806 ( 17.383 -9.118 15.183) 24.816 5.499 ( 3.132 -6.733 4.975) 8.938 5.757 ( 2.031 -7.633 4.826) 9.256 6.519 ( 19.425 5.884 0.890) 20.316 7.660 ( -2.443 -15.049 10.516) 18.521 8.025 ( -2.608 -13.816 -4.906) 14.891 8.184 ( 14.905 -8.670 3.414) 17.578 9.357 ( 16.857 -4.493 -4.009) 17.901 10.558 ( -5.330 -36.258 -5.123) 37.004 12.048 ( -6.743 -12.833 30.327) 33.614 19.665 ( -7.065 6.881 -5.396) 11.241 21.052 ( -8.103 14.334 -25.422) 30.289 ======================= Grid point 64 (33/164) ======================= q-point: ( 0.04 -0.04 0.18) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.84e-05 1.84e-05 2.98e-04 2.98e-04 5.98e-04 Number of triplets: 490 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.919 ( 11.020 27.006 -0.000) 29.168 2.434 ( 9.774 22.417 -0.000) 24.456 3.473 ( 11.228 12.022 -0.000) 16.450 5.135 ( 13.157 2.336 -0.000) 13.363 5.566 ( 2.298 -2.173 -0.000) 3.162 5.671 ( 6.397 20.744 -0.000) 21.708 6.403 ( 18.663 11.544 -0.000) 21.945 7.427 ( -4.364 12.568 0.000) 13.304 7.791 ( -0.622 4.173 0.000) 4.219 8.212 ( 22.805 3.626 -0.000) 23.091 9.089 ( 11.954 8.028 -0.000) 14.400 9.744 ( 3.668 34.933 0.000) 35.125 12.996 ( -10.920 -5.352 0.000) 12.161 19.930 ( -0.907 0.725 0.000) 1.161 20.002 ( -5.015 -6.541 0.000) 8.242 ======================= Grid point 65 (34/164) ======================= q-point: ( 0.04 -0.04 0.25) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.84e-05 1.84e-05 2.98e-04 2.98e-04 5.98e-04 Number of triplets: 490 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.656 ( 10.133 24.345 -0.000) 26.369 2.931 ( 4.791 12.626 -0.000) 13.504 3.687 ( 1.868 0.481 -0.000) 1.929 5.490 ( 14.192 4.192 -0.000) 14.798 5.515 ( -0.237 -2.246 -0.000) 2.259 6.167 ( 6.394 12.317 -0.000) 13.878 6.914 ( 22.531 -4.672 -0.000) 23.011 7.563 ( -10.521 15.827 0.000) 19.005 7.918 ( -1.248 9.560 0.000) 9.641 8.798 ( 26.303 4.275 -0.000) 26.648 9.530 ( 14.060 9.251 -0.000) 16.831 10.323 ( -6.949 23.913 0.000) 24.902 12.573 ( -15.723 -9.673 0.000) 18.460 19.743 ( -6.880 -7.239 0.000) 9.986 19.945 ( -0.697 2.487 0.000) 2.583 ======================= Grid point 66 (35/164) ======================= q-point: (-0.46 -0.04 0.25) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.84e-05 1.84e-05 2.98e-04 2.98e-04 5.98e-04 Number of triplets: 427 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 3.031 ( 11.069 -11.069 -16.286) 22.589 3.071 ( 7.384 -7.384 -22.487) 24.793 4.207 ( 4.113 -4.113 -29.914) 30.474 4.940 ( 13.023 -13.023 18.283) 25.951 5.387 ( 15.820 -15.820 10.149) 24.568 5.715 ( -1.105 1.105 -0.406) 1.615 6.923 ( 14.600 -14.600 -3.743) 20.985 7.376 ( 2.731 -2.731 7.349) 8.302 7.726 ( 0.880 -0.880 2.964) 3.215 8.400 ( 13.480 -13.480 6.597) 20.173 9.563 ( 11.723 -11.723 -7.532) 18.210 10.008 ( 16.554 -16.554 -6.710) 24.353 11.812 ( 4.920 -4.920 35.148) 35.830 19.664 ( -8.633 8.633 -6.299) 13.739 21.118 ( -12.447 12.447 -27.111) 32.325 ======================= Grid point 68 (36/164) ======================= q-point: ( 0.04 -0.04 0.32) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.84e-05 1.84e-05 2.98e-04 2.98e-04 5.98e-04 Number of triplets: 490 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 3.171 ( 1.206 6.291 0.000) 6.405 3.281 ( 7.253 19.846 -0.000) 21.130 3.686 ( -0.258 -0.497 0.000) 0.560 5.528 ( 3.267 1.204 -0.000) 3.481 5.822 ( 10.127 3.444 -0.000) 10.697 6.412 ( 4.373 2.963 -0.000) 5.282 7.070 ( 11.266 -13.254 -0.000) 17.395 7.670 ( -6.674 12.269 0.000) 13.967 8.053 ( -4.676 7.741 0.000) 9.043 9.379 ( 25.905 -0.796 -0.000) 25.917 9.998 ( 13.627 8.596 -0.000) 16.112 10.426 ( -18.785 14.000 0.000) 23.429 12.004 ( -17.910 -11.969 0.000) 21.541 19.442 ( -8.088 -7.226 0.000) 10.846 20.000 ( -0.592 4.041 0.000) 4.084 ======================= Grid point 69 (37/164) ======================= q-point: ( 0.04 -0.04 0.39) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.84e-05 1.84e-05 2.98e-04 2.98e-04 5.98e-04 Number of triplets: 490 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 3.269 ( -0.806 3.740 0.000) 3.826 3.688 ( 0.335 0.743 -0.000) 0.815 3.735 ( 3.453 14.339 0.000) 14.749 5.700 ( 7.335 4.847 -0.000) 8.792 6.015 ( 6.385 -0.738 -0.000) 6.428 6.538 ( 2.063 4.288 -0.000) 4.759 6.894 ( -1.276 -12.577 -0.000) 12.642 7.767 ( -0.136 3.744 0.000) 3.746 8.010 ( -7.207 0.536 0.000) 7.227 9.693 ( 14.775 -12.113 -0.000) 19.106 10.300 ( -16.465 14.634 0.000) 22.029 10.392 ( 10.080 6.205 -0.000) 11.837 11.431 ( -14.911 -10.529 0.000) 18.254 19.151 ( -7.362 -5.430 0.000) 9.148 20.071 ( -1.200 4.508 0.000) 4.665 ======================= Grid point 72 (38/164) ======================= q-point: ( 0.04 -0.04 0.46) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.84e-05 1.84e-05 2.98e-04 2.98e-04 5.98e-04 Number of triplets: 490 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 3.304 ( -2.195 2.961 0.000) 3.686 3.716 ( 0.400 0.700 -0.000) 0.806 3.986 ( -1.532 8.177 0.000) 8.319 5.973 ( 8.138 4.187 -0.000) 9.152 6.073 ( 6.185 -5.199 -0.000) 8.080 6.586 ( -4.640 -9.011 0.000) 10.136 6.659 ( -4.369 8.639 0.000) 9.681 7.813 ( 1.837 -0.778 -0.000) 1.995 7.858 ( -3.175 -2.636 0.000) 4.126 9.588 ( 0.743 -6.883 -0.000) 6.923 10.364 ( -3.711 7.426 0.000) 8.301 10.639 ( 2.876 4.893 -0.000) 5.676 11.040 ( -5.054 -6.863 0.000) 8.524 18.963 ( -3.849 -1.262 0.000) 4.051 20.121 ( -2.461 3.809 0.000) 4.535 ======================= Grid point 74 (39/164) ======================= q-point: ( 0.54 -0.04 -0.46) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.84e-05 1.84e-05 2.98e-04 2.98e-04 5.98e-04 Number of triplets: 406 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 3.138 ( 0.000 -0.178 -0.000) 0.178 3.774 ( -0.000 -0.496 0.000) 0.496 4.826 ( 0.000 -2.901 0.000) 2.901 5.137 ( 0.000 7.741 0.000) 7.741 5.150 ( -0.000 5.950 -0.000) 5.950 5.626 ( 0.000 3.233 -0.000) 3.233 6.075 ( 0.000 6.369 -0.000) 6.369 7.889 ( 0.000 10.056 0.000) 10.056 8.695 ( -0.000 -3.178 -0.000) 3.178 8.955 ( 0.000 -8.534 0.000) 8.534 9.288 ( 0.000 9.852 -0.000) 9.852 12.149 ( 0.000 -10.075 -0.000) 10.075 12.534 ( 0.000 -8.496 -0.000) 8.496 19.657 ( 0.000 -3.781 -0.000) 3.781 20.596 ( 0.000 -2.586 -0.000) 2.586 ======================= Grid point 76 (40/164) ======================= q-point: ( 0.54 -0.04 -0.39) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.84e-05 1.84e-05 2.98e-04 2.98e-04 5.98e-04 Number of triplets: 788 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 3.122 ( -1.872 1.121 3.389) 4.030 3.707 ( -4.831 -0.652 2.781) 5.612 4.645 ( -8.677 -3.753 19.050) 21.267 5.182 ( -8.685 13.961 -4.834) 17.138 5.388 ( 4.475 4.173 0.892) 6.184 5.842 ( 6.660 6.090 -7.391) 11.665 6.285 ( 2.556 14.286 -2.490) 14.725 8.102 ( -2.952 8.998 -3.091) 9.962 8.485 ( -13.033 0.358 -8.400) 15.509 8.683 ( -6.616 -9.777 9.208) 14.972 9.511 ( -2.657 15.211 1.241) 15.491 11.680 ( -16.779 -16.652 3.100) 23.842 12.296 ( -0.542 -14.747 -10.180) 17.928 19.547 ( 0.159 -6.571 -0.348) 6.582 20.596 ( 6.997 -5.098 10.726) 13.783 ======================= Grid point 79 (41/164) ======================= q-point: ( 0.54 -0.04 -0.32) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.84e-05 1.84e-05 2.98e-04 2.98e-04 5.98e-04 Number of triplets: 784 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 3.151 ( -1.052 5.735 9.977) 11.556 3.554 ( -8.693 -1.333 7.172) 11.348 4.412 ( -6.948 -2.048 26.949) 27.905 5.332 ( -7.138 15.719 -9.084) 19.508 5.515 ( 2.075 1.800 -0.363) 2.771 5.988 ( -4.094 6.339 -7.910) 10.932 6.784 ( 9.969 20.770 -1.712) 23.102 7.884 ( -13.083 -5.091 -11.144) 17.925 8.127 ( -13.664 -13.976 7.731) 21.019 8.714 ( -4.829 21.976 -5.019) 23.053 9.792 ( -2.944 17.988 3.971) 18.655 10.933 ( -21.926 -15.319 5.943) 27.400 11.960 ( -1.322 -14.492 -16.907) 22.307 19.430 ( 2.753 -7.353 -0.201) 7.854 20.644 ( 10.028 -7.791 17.155) 21.344 ======================= Grid point 80 (42/164) ======================= q-point: ( 0.54 -0.04 -0.25) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.84e-05 1.84e-05 2.98e-04 2.98e-04 5.98e-04 Number of triplets: 429 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 3.308 ( -4.000 4.000 11.843) 13.125 3.337 ( -4.684 4.684 12.499) 14.145 4.320 ( -1.864 1.864 27.496) 27.622 5.449 ( -11.531 11.531 -11.337) 19.861 5.544 ( 1.491 -1.491 -0.642) 2.204 5.995 ( -9.260 9.260 -7.523) 15.103 7.411 ( -9.370 9.370 1.994) 13.400 7.474 ( -0.020 0.020 -2.478) 2.479 7.729 ( -0.472 0.472 -5.471) 5.512 8.952 ( -13.436 13.436 -8.863) 20.966 10.043 ( -11.817 11.817 7.194) 18.194 10.414 ( -3.548 3.548 8.664) 10.012 11.776 ( 5.750 -5.750 -20.347) 21.912 19.381 ( 5.838 -5.838 -0.067) 8.256 20.669 ( 9.848 -9.848 19.223) 23.739 ======================= Grid point 89 (43/164) ======================= q-point: ( 0.30 -0.05 0.05) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.84e-05 1.84e-05 2.98e-04 2.98e-04 5.98e-04 Number of triplets: 420 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 3.013 ( -0.000 16.348 -4.932) 17.076 3.361 ( 0.000 18.604 3.826) 18.993 3.881 ( 0.000 12.881 29.496) 32.186 4.790 ( -0.000 5.492 -7.265) 9.107 5.409 ( 0.000 -5.155 2.274) 5.634 6.019 ( -0.000 -7.045 -1.559) 7.216 6.093 ( -0.000 5.072 -11.351) 12.433 7.684 ( 0.000 3.869 -0.014) 3.869 8.384 ( -0.000 21.227 -6.294) 22.140 8.443 ( 0.000 17.727 9.881) 20.295 9.043 ( 0.000 5.314 0.686) 5.358 11.441 ( 0.000 33.936 1.493) 33.969 12.931 ( -0.000 -1.230 -17.602) 17.645 19.716 ( -0.000 -0.357 -4.607) 4.621 20.461 ( 0.000 -3.716 23.759) 24.048 ======================= Grid point 90 (44/164) ======================= q-point: (-0.20 -0.05 0.05) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.84e-05 1.84e-05 2.98e-04 2.98e-04 5.98e-04 Number of triplets: 420 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.676 ( -0.000 -34.269 -10.561) 35.860 1.687 ( -0.000 -18.802 -41.876) 45.903 2.605 ( -0.000 -42.959 -28.999) 51.831 4.524 ( 0.000 -4.161 21.195) 21.599 4.942 ( 0.000 -17.310 23.673) 29.327 5.394 ( -0.000 -2.984 -12.773) 13.117 5.923 ( -0.000 -19.821 -7.279) 21.115 7.491 ( -0.000 2.698 -5.093) 5.763 7.523 ( 0.000 -0.848 2.850) 2.973 7.742 ( 0.000 -2.380 0.664) 2.471 8.683 ( -0.000 -4.741 -2.798) 5.506 8.795 ( -0.000 -41.331 4.013) 41.525 12.128 ( 0.000 -40.362 80.478) 90.032 20.112 ( -0.000 14.296 -11.372) 18.268 21.219 ( -0.000 29.657 -65.707) 72.090 ======================= Grid point 91 (45/164) ======================= q-point: (-0.20 -0.05 0.12) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.84e-05 1.84e-05 2.98e-04 2.98e-04 5.98e-04 Number of triplets: 420 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.221 ( 22.693 -22.693 -15.532) 35.654 1.479 ( 15.295 -15.295 -39.637) 45.155 2.096 ( 29.337 -29.337 -41.164) 58.444 4.569 ( 6.366 -6.366 22.819) 24.531 4.673 ( 8.607 -8.607 27.488) 30.063 5.512 ( 5.931 -5.931 -10.461) 13.409 5.540 ( 10.750 -10.750 -13.896) 20.597 7.543 ( -9.374 9.374 -12.668) 18.337 7.645 ( 6.499 -6.499 4.423) 10.199 7.678 ( 1.472 -1.472 5.394) 5.782 8.279 ( 17.316 -17.316 6.052) 25.226 8.691 ( 5.236 -5.236 -4.440) 8.633 11.469 ( 44.658 -44.658 96.686) 115.486 20.276 ( -9.271 9.271 -11.949) 17.739 21.692 ( -37.483 37.483 -76.561) 93.121 ======================= Grid point 92 (46/164) ======================= q-point: ( 0.30 -0.05 0.12) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.84e-05 1.84e-05 2.98e-04 2.98e-04 5.98e-04 Number of triplets: 784 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 3.197 ( -1.232 5.001 -10.136) 11.369 3.661 ( 0.594 9.117 1.563) 9.269 4.212 ( -1.705 20.397 26.142) 33.202 5.025 ( 9.546 7.495 -3.653) 12.675 5.289 ( 2.630 -8.167 1.167) 8.659 5.917 ( 5.966 -9.358 -5.895) 12.566 6.158 ( 3.780 -1.458 -6.023) 7.259 7.865 ( 10.533 1.829 0.335) 10.695 8.549 ( -2.906 3.518 9.316) 10.374 8.828 ( -7.068 19.197 -6.051) 21.333 9.241 ( 9.865 4.230 0.088) 10.734 11.885 ( -9.329 18.542 2.580) 20.916 12.756 ( -9.249 -6.451 -9.352) 14.650 19.679 ( -3.363 -0.558 -2.722) 4.362 20.435 ( -2.264 3.811 11.352) 12.187 ======================= Grid point 93 (47/164) ======================= q-point: ( 0.30 -0.05 0.20) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.84e-05 1.84e-05 2.98e-04 2.98e-04 5.98e-04 Number of triplets: 784 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 3.246 ( 0.698 1.775 -9.090) 9.288 3.758 ( -1.275 2.340 -0.281) 2.679 4.550 ( -4.901 17.768 15.048) 23.794 5.249 ( 8.533 -5.803 2.250) 10.562 5.386 ( 10.741 3.843 -2.731) 11.730 5.879 ( 9.009 -7.327 -10.038) 15.349 6.244 ( 9.937 -2.407 1.523) 10.338 8.077 ( 6.147 -2.392 4.500) 7.985 8.509 ( 4.916 -4.895 5.930) 9.126 8.872 ( -12.659 5.249 -6.626) 15.222 9.553 ( 14.671 1.231 -1.123) 14.765 11.817 ( -17.702 2.765 3.093) 18.182 12.333 ( -15.983 -9.029 -3.037) 18.607 19.556 ( -6.843 -0.928 -0.617) 6.933 20.515 ( -4.523 10.261 0.574) 11.229 ======================= Grid point 96 (48/164) ======================= q-point: (-0.70 -0.05 0.27) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.84e-05 1.84e-05 2.98e-04 2.98e-04 5.98e-04 Number of triplets: 784 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 3.328 ( 3.230 2.755 -9.814) 10.693 3.739 ( -1.883 -0.736 -2.746) 3.410 4.712 ( -6.421 10.579 1.414) 12.455 5.369 ( 12.640 -5.643 4.122) 14.443 5.503 ( 3.951 -3.792 -4.988) 7.408 6.009 ( 12.160 -5.117 -2.902) 13.508 6.545 ( 16.491 7.418 3.373) 18.395 7.907 ( -5.835 -10.196 9.223) 14.935 8.492 ( -14.736 -7.083 -6.741) 17.686 8.736 ( 16.801 -5.330 3.433) 17.957 9.887 ( 17.921 -0.305 -2.412) 18.085 11.355 ( -19.149 -9.075 -1.413) 21.237 11.809 ( -17.804 -7.836 5.267) 20.153 19.394 ( -8.739 1.186 -0.390) 8.828 20.635 ( -7.395 12.904 -5.573) 15.882 ======================= Grid point 97 (49/164) ======================= q-point: (-0.70 -0.05 0.34) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.84e-05 1.84e-05 2.98e-04 2.98e-04 5.98e-04 Number of triplets: 784 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 3.472 ( 3.428 3.652 -8.589) 9.943 3.659 ( -1.792 -3.080 -6.817) 7.692 4.752 ( -6.836 7.314 -11.456) 15.214 5.470 ( 11.926 -8.710 3.665) 15.216 5.507 ( 4.002 -4.126 1.699) 5.994 6.093 ( 9.889 -8.119 0.933) 12.828 7.148 ( 17.375 15.745 1.311) 23.484 7.619 ( -0.279 -8.734 7.907) 11.785 7.892 ( -17.320 -16.122 -1.979) 23.745 8.995 ( 16.216 -7.026 5.487) 18.505 10.259 ( 18.248 -0.256 -4.720) 18.851 10.807 ( -12.190 -10.719 -9.644) 18.881 11.378 ( -11.708 -2.238 14.493) 18.765 19.281 ( -7.949 4.833 -0.610) 9.323 20.716 ( -10.381 12.565 -8.245) 18.266 ======================= Grid point 98 (50/164) ======================= q-point: (-0.20 -0.05 0.34) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.84e-05 1.84e-05 2.98e-04 2.98e-04 5.98e-04 Number of triplets: 784 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.654 ( 18.517 5.615 -12.536) 23.055 3.005 ( 21.786 2.614 -12.888) 25.447 3.777 ( 5.248 3.657 -16.906) 18.076 5.069 ( 4.503 16.183 10.158) 19.630 5.527 ( -2.674 0.812 -0.939) 2.948 5.935 ( 15.770 3.811 10.654) 19.410 6.508 ( -2.909 18.870 -1.500) 19.151 7.820 ( 19.461 -5.940 -0.234) 20.349 7.909 ( 9.388 -2.302 -0.590) 9.685 8.245 ( 4.857 21.337 2.300) 22.004 9.280 ( 6.337 14.817 -3.260) 16.442 10.490 ( 36.170 -6.734 -1.764) 36.833 12.623 ( 0.627 -11.513 23.880) 26.518 19.644 ( -2.859 -4.484 4.964) 7.274 20.471 ( -7.212 -5.282 -30.498) 31.781 ======================= Grid point 99 (51/164) ======================= q-point: (-0.20 -0.05 0.41) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.84e-05 1.84e-05 2.98e-04 2.98e-04 5.98e-04 Number of triplets: 784 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 3.042 ( 9.005 4.581 0.208) 10.106 3.399 ( 16.099 -1.417 -9.089) 18.542 3.897 ( 5.454 0.201 -20.997) 21.694 5.475 ( -0.413 6.776 2.450) 7.217 5.514 ( 2.860 11.088 2.108) 11.644 6.188 ( 2.901 4.301 10.775) 11.959 6.785 ( -9.547 19.392 -1.760) 21.686 7.947 ( 10.305 -10.455 -8.170) 16.800 8.091 ( 15.391 -7.055 7.823) 18.651 8.803 ( 2.301 25.077 3.386) 25.409 9.724 ( 5.621 16.437 -2.589) 17.563 10.838 ( 22.483 -17.161 -3.344) 28.481 12.260 ( -6.155 -17.564 11.605) 21.933 19.490 ( -2.517 -6.284 6.003) 9.047 20.270 ( -2.122 -4.856 -18.492) 19.236 ======================= Grid point 102 (52/164) ======================= q-point: (-0.20 -0.05 0.48) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.84e-05 1.84e-05 2.98e-04 2.98e-04 5.98e-04 Number of triplets: 784 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 3.231 ( 3.453 3.133 3.073) 5.584 3.581 ( 7.208 -2.921 0.520) 7.795 4.050 ( 10.841 -2.425 -20.883) 23.654 5.561 ( 1.823 5.869 0.332) 6.154 5.815 ( -0.551 9.693 3.949) 10.481 6.327 ( 1.569 6.839 8.480) 11.006 6.882 ( -11.364 11.585 -4.520) 16.846 7.894 ( 4.338 -8.427 -5.293) 10.856 8.135 ( 6.952 -11.136 6.404) 14.606 9.285 ( -3.039 22.187 1.847) 22.471 10.122 ( 3.643 12.400 0.797) 12.948 10.778 ( 12.750 -20.505 -5.212) 24.702 11.729 ( -8.446 -18.896 5.154) 21.330 19.280 ( -3.506 -8.021 2.588) 9.128 20.193 ( 2.942 -4.130 -6.954) 8.607 ======================= Grid point 103 (53/164) ======================= q-point: (-0.20 -0.05 0.55) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.84e-05 1.84e-05 2.98e-04 2.98e-04 5.98e-04 Number of triplets: 784 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 3.340 ( 3.056 1.170 1.215) 3.490 3.633 ( 2.775 -1.013 4.733) 5.579 4.176 ( 9.709 -6.140 -9.856) 15.136 5.764 ( 2.091 8.308 3.128) 9.120 5.905 ( -5.201 7.918 1.840) 9.650 6.454 ( -0.741 0.197 7.303) 7.344 6.885 ( 0.147 3.872 -8.339) 9.195 7.817 ( -1.000 -1.955 -2.670) 3.457 7.959 ( -2.117 -9.267 2.921) 9.945 9.533 ( -7.002 12.265 -4.215) 14.738 10.307 ( 5.955 -3.494 9.654) 11.869 10.710 ( 5.923 -2.048 -7.105) 9.474 11.224 ( -7.083 -14.477 1.158) 16.159 19.068 ( -1.500 -6.859 0.369) 7.030 20.194 ( 5.171 -4.464 -0.232) 6.835 ======================= Grid point 106 (54/164) ======================= q-point: ( 0.80 -0.05 -0.38) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.84e-05 1.84e-05 2.98e-04 2.98e-04 5.98e-04 Number of triplets: 420 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 3.385 ( 2.142 -2.142 -1.093) 3.220 3.655 ( -0.002 0.002 6.616) 6.616 4.206 ( 8.241 -8.241 -3.032) 12.043 5.853 ( -7.762 7.762 6.682) 12.851 5.996 ( -4.408 4.408 -2.147) 6.593 6.370 ( 0.969 -0.969 5.387) 5.558 6.982 ( 6.132 -6.132 -7.373) 11.382 7.787 ( -2.251 2.251 -1.699) 3.608 7.805 ( -1.322 1.322 0.349) 1.902 9.563 ( -5.327 5.327 -8.181) 11.122 10.322 ( 6.535 -6.535 13.135) 16.061 10.872 ( -5.064 5.064 2.775) 7.680 10.896 ( 6.085 -6.085 -9.051) 12.489 18.979 ( 2.893 -2.893 -0.222) 4.097 20.204 ( 5.218 -5.218 1.790) 7.593 ======================= Grid point 112 (55/164) ======================= q-point: ( 0.30 -0.05 -0.16) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.84e-05 1.84e-05 2.98e-04 2.98e-04 5.98e-04 Number of triplets: 784 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.283 ( -17.338 10.370 29.257) 35.554 2.552 ( -22.962 8.906 12.142) 27.459 3.616 ( -12.046 9.749 15.081) 21.623 4.982 ( -4.272 14.984 -13.880) 20.867 5.433 ( -17.768 5.358 -13.845) 23.153 5.671 ( -2.388 3.047 2.432) 4.572 6.455 ( -9.739 18.233 4.403) 21.134 7.489 ( -11.691 -4.196 1.851) 12.558 7.761 ( -4.518 -0.865 -1.020) 4.712 8.163 ( -4.555 21.066 -4.384) 21.995 9.145 ( -7.086 13.512 4.969) 16.046 9.747 ( -35.878 4.175 0.762) 36.128 12.567 ( -4.936 -4.322 -37.598) 38.167 19.731 ( 5.902 -5.356 -0.499) 7.986 20.642 ( 9.562 -7.074 38.765) 40.549 ======================= Grid point 117 (56/164) ======================= q-point: ( 0.07 -0.07 0.07) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.84e-05 1.84e-05 2.98e-04 2.98e-04 5.98e-04 Number of triplets: 290 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.067 ( 0.000 31.239 -0.000) 31.239 1.566 ( 0.000 36.449 -0.000) 36.449 2.348 ( 0.000 47.372 -0.000) 47.372 4.806 ( 0.000 0.125 -0.000) 0.125 5.198 ( 0.000 6.857 -0.000) 6.857 5.246 ( 0.000 10.809 -0.000) 10.809 5.818 ( 0.000 24.784 -0.000) 24.784 7.374 ( 0.000 2.608 -0.000) 2.608 7.554 ( 0.000 0.193 -0.000) 0.193 7.771 ( 0.000 0.439 -0.000) 0.439 8.653 ( 0.000 5.188 -0.000) 5.188 8.845 ( 0.000 39.191 -0.000) 39.191 13.302 ( -0.000 -0.576 0.000) 0.576 19.951 ( -0.000 -0.227 0.000) 0.227 20.231 ( -0.000 -5.324 0.000) 5.324 ======================= Grid point 118 (57/164) ======================= q-point: (-0.43 -0.07 0.07) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.84e-05 1.84e-05 2.98e-04 2.98e-04 5.98e-04 Number of triplets: 420 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 3.036 ( -0.000 -5.606 -6.359) 8.478 3.470 ( -0.000 -15.595 -6.829) 17.025 4.497 ( -0.000 -11.338 -29.587) 31.685 4.604 ( 0.000 -10.646 10.657) 15.064 5.457 ( -0.000 6.963 -2.214) 7.306 5.850 ( 0.000 -9.414 10.783) 14.315 5.968 ( 0.000 10.559 4.125) 11.336 7.684 ( -0.000 -4.249 0.057) 4.249 8.170 ( 0.000 -22.509 13.002) 25.995 8.683 ( -0.000 -17.875 -11.215) 21.101 9.061 ( -0.000 -4.734 -0.961) 4.831 11.487 ( -0.000 -34.355 -2.882) 34.475 12.507 ( 0.000 -9.712 22.035) 24.080 19.715 ( -0.000 3.008 -3.552) 4.655 20.925 ( -0.000 13.306 -20.716) 24.622 ======================= Grid point 119 (58/164) ======================= q-point: (-0.43 -0.07 0.14) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.84e-05 1.84e-05 2.98e-04 2.98e-04 5.98e-04 Number of triplets: 784 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.885 ( 0.890 -9.327 -16.360) 18.853 3.164 ( 6.384 -19.578 -11.655) 23.662 4.276 ( 0.070 -10.164 -32.850) 34.386 4.513 ( 10.678 -9.331 15.839) 21.259 5.470 ( -0.678 -11.793 8.130) 14.339 5.677 ( 6.207 -6.542 1.774) 9.191 6.238 ( 7.913 7.217 1.801) 10.860 7.680 ( 2.716 -11.024 7.851) 13.804 7.787 ( 9.360 -10.188 3.607) 14.297 8.222 ( -4.990 -20.652 -4.753) 21.771 9.069 ( 10.813 -5.142 -2.302) 12.193 10.647 ( -3.227 -42.773 -3.716) 43.055 12.161 ( -4.198 -18.738 33.115) 38.280 19.784 ( -4.404 8.147 -7.505) 11.921 21.184 ( -4.719 16.359 -26.951) 31.878 ======================= Grid point 120 (59/164) ======================= q-point: ( 0.07 -0.07 0.14) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.84e-05 1.84e-05 2.98e-04 2.98e-04 5.98e-04 Number of triplets: 490 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.770 ( 4.155 32.672 0.000) 32.935 2.294 ( 3.983 29.815 0.000) 30.080 3.226 ( 11.511 21.183 -0.000) 24.109 4.903 ( 8.743 0.502 -0.000) 8.757 5.440 ( 8.766 2.305 -0.000) 9.064 5.591 ( 2.180 21.228 0.000) 21.340 6.173 ( 4.222 8.989 -0.000) 9.931 7.505 ( -3.167 15.269 0.000) 15.594 7.789 ( 17.131 2.032 -0.000) 17.251 7.809 ( -0.842 4.968 0.000) 5.039 8.870 ( 8.840 6.578 -0.000) 11.019 9.716 ( 0.098 43.820 0.000) 43.820 13.194 ( -7.934 -2.333 0.000) 8.270 19.949 ( -0.806 1.043 0.000) 1.318 20.081 ( -2.701 -6.571 0.000) 7.104 ======================= Grid point 121 (60/164) ======================= q-point: ( 0.07 -0.07 0.21) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.84e-05 1.84e-05 2.98e-04 2.98e-04 5.98e-04 Number of triplets: 496 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.509 ( 4.704 31.048 0.000) 31.402 2.859 ( 2.170 19.200 0.000) 19.322 3.614 ( 5.370 3.044 -0.000) 6.172 5.179 ( 15.301 2.318 -0.000) 15.476 5.511 ( 1.150 -3.230 -0.000) 3.428 6.066 ( 3.702 16.090 0.000) 16.510 6.487 ( 18.474 -1.842 -0.000) 18.566 7.743 ( -6.851 16.041 0.000) 17.443 7.962 ( -2.637 13.545 0.000) 13.799 8.268 ( 24.381 3.083 -0.000) 24.575 9.244 ( 13.811 7.333 -0.000) 15.637 10.475 ( -7.278 35.767 0.000) 36.500 12.884 ( -14.555 -5.946 0.000) 15.722 19.865 ( -5.143 -6.912 0.000) 8.615 19.968 ( -1.417 3.292 0.000) 3.584 ======================= Grid point 122 (61/164) ======================= q-point: (-0.43 -0.07 0.21) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.84e-05 1.84e-05 2.98e-04 2.98e-04 5.98e-04 Number of triplets: 784 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.772 ( 11.614 -13.284 -19.711) 26.455 2.952 ( 6.895 -14.163 -22.900) 27.795 4.118 ( 4.802 -9.496 -34.075) 35.697 4.630 ( 16.701 -8.379 20.217) 27.529 5.115 ( 9.735 -25.753 15.741) 31.714 5.737 ( 0.339 2.318 -3.333) 4.073 6.542 ( 18.186 -5.595 -3.357) 19.321 7.406 ( -2.811 -8.876 7.755) 12.117 7.760 ( -3.045 -9.427 2.224) 10.153 8.062 ( 18.859 -5.850 5.068) 20.386 9.258 ( 16.362 -5.475 -5.764) 18.191 9.804 ( 5.449 -37.067 -5.388) 37.851 11.722 ( 3.778 -19.177 42.017) 46.341 19.848 ( -9.120 11.132 -9.828) 17.426 21.360 ( -11.213 16.143 -29.994) 35.860 ======================= Grid point 124 (62/164) ======================= q-point: ( 0.07 -0.07 0.29) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.84e-05 1.84e-05 2.98e-04 2.98e-04 5.98e-04 Number of triplets: 490 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 3.161 ( -0.290 9.854 0.000) 9.858 3.179 ( 3.040 27.067 0.000) 27.237 3.682 ( 0.896 -0.328 -0.000) 0.954 5.474 ( 2.156 -1.838 -0.000) 2.833 5.560 ( 15.433 3.089 -0.000) 15.739 6.327 ( 3.658 3.628 -0.000) 5.152 6.749 ( 18.522 -10.350 -0.000) 21.218 7.849 ( -9.279 10.896 0.000) 14.312 8.178 ( -7.238 15.100 0.000) 16.745 8.838 ( 26.784 0.562 -0.000) 26.790 9.697 ( 15.843 7.255 -0.000) 17.425 10.804 ( -18.017 22.330 0.000) 28.693 12.383 ( -19.168 -9.303 0.000) 21.307 19.600 ( -7.361 -6.729 0.000) 9.973 20.027 ( -1.917 5.774 0.000) 6.084 ======================= Grid point 125 (63/164) ======================= q-point: ( 0.07 -0.07 0.36) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.84e-05 1.84e-05 2.98e-04 2.98e-04 5.98e-04 Number of triplets: 496 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 3.291 ( -1.227 5.609 0.000) 5.742 3.688 ( -0.221 0.730 0.000) 0.763 3.700 ( 0.074 21.295 0.000) 21.295 5.560 ( 6.497 1.854 -0.000) 6.756 5.856 ( 9.683 -0.276 -0.000) 9.687 6.458 ( 5.451 2.829 -0.000) 6.141 6.799 ( 10.376 -13.602 -0.000) 17.108 7.835 ( -6.297 4.082 0.000) 7.505 8.206 ( -11.949 6.446 0.000) 13.577 9.300 ( 22.547 -5.637 -0.000) 23.241 10.140 ( 14.612 5.641 -0.000) 15.663 10.718 ( -23.026 13.252 0.000) 26.567 11.783 ( -19.582 -10.168 0.000) 22.065 19.312 ( -8.415 -5.458 0.000) 10.030 20.114 ( -2.871 7.307 0.000) 7.851 ======================= Grid point 128 (64/164) ======================= q-point: ( 0.07 -0.07 0.43) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.84e-05 1.84e-05 2.98e-04 2.98e-04 5.98e-04 Number of triplets: 490 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 3.357 ( -2.654 4.892 0.000) 5.565 3.708 ( 0.238 1.101 0.000) 1.127 4.036 ( -3.414 15.192 0.000) 15.571 5.787 ( 9.730 3.301 -0.000) 10.275 5.940 ( 6.710 -6.151 -0.000) 9.103 6.637 ( 0.846 -12.486 -0.000) 12.514 6.691 ( 2.260 11.065 0.000) 11.293 7.789 ( -0.221 -1.653 -0.000) 1.667 7.992 ( -10.650 -2.952 0.000) 11.052 9.482 ( 10.546 -8.626 -0.000) 13.624 10.501 ( 10.654 5.130 -0.000) 11.824 10.545 ( -14.715 9.568 0.000) 17.552 11.238 ( -14.271 -9.161 0.000) 16.958 19.073 ( -6.889 -2.155 0.000) 7.218 20.191 ( -4.427 7.347 0.000) 8.578 ======================= Grid point 129 (65/164) ======================= q-point: ( 0.07 0.93 -0.50) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.84e-05 1.84e-05 2.98e-04 2.98e-04 5.98e-04 Number of triplets: 269 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 3.380 ( -4.250 4.250 0.000) 6.011 3.726 ( -0.197 0.197 0.000) 0.279 4.159 ( -8.801 8.801 0.000) 12.447 5.938 ( 7.412 -7.412 -0.000) 10.482 5.973 ( 4.901 -4.901 -0.000) 6.931 6.460 ( 3.095 -3.095 -0.000) 4.377 6.865 ( -10.106 10.106 0.000) 14.292 7.769 ( 3.210 -3.210 -0.000) 4.540 7.810 ( 1.223 -1.223 -0.000) 1.729 9.477 ( 5.105 -5.105 -0.000) 7.219 10.505 ( -7.342 7.342 0.000) 10.383 10.756 ( -4.594 4.594 0.000) 6.497 10.900 ( 4.971 -4.971 -0.000) 7.030 18.977 ( -2.708 2.708 0.000) 3.830 20.222 ( -6.160 6.160 0.000) 8.711 ======================= Grid point 132 (66/164) ======================= q-point: ( 0.57 -0.07 -0.43) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.84e-05 1.84e-05 2.98e-04 2.98e-04 5.98e-04 Number of triplets: 406 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 3.140 ( 0.000 0.564 -0.000) 0.564 3.755 ( -0.000 -1.426 0.000) 1.426 4.745 ( 0.000 -5.151 0.000) 5.151 5.305 ( 0.000 8.948 0.000) 8.948 5.320 ( -0.000 9.011 -0.000) 9.011 5.746 ( 0.000 9.393 -0.000) 9.393 6.261 ( 0.000 11.768 -0.000) 11.768 8.128 ( 0.000 10.660 0.000) 10.660 8.643 ( -0.000 0.532 -0.000) 0.532 8.733 ( 0.000 -13.395 0.000) 13.395 9.540 ( 0.000 14.729 -0.000) 14.729 11.860 ( 0.000 -18.215 -0.000) 18.215 12.291 ( 0.000 -15.264 -0.000) 15.264 19.549 ( 0.000 -6.781 -0.000) 6.781 20.523 ( 0.000 -4.615 -0.000) 4.615 ======================= Grid point 136 (67/164) ======================= q-point: ( 0.57 -0.07 -0.36) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.84e-05 1.84e-05 2.98e-04 2.98e-04 5.98e-04 Number of triplets: 784 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 3.164 ( -0.314 3.077 4.609) 5.550 3.678 ( -3.773 -2.337 2.919) 5.312 4.553 ( -6.127 -5.279 17.618) 19.386 5.436 ( -3.021 8.137 -1.574) 8.821 5.496 ( -0.190 8.938 -4.401) 9.965 6.010 ( 0.686 10.319 -4.191) 11.158 6.605 ( 7.092 16.614 -1.837) 18.157 8.101 ( -7.513 -6.377 -7.602) 12.446 8.346 ( -7.878 -14.605 6.022) 17.653 8.800 ( -3.460 19.098 -2.703) 19.596 9.839 ( -1.673 16.653 1.867) 16.841 11.297 ( -13.494 -20.617 3.995) 24.962 11.960 ( 1.132 -18.094 -8.885) 20.190 19.398 ( 0.665 -8.025 -1.072) 8.124 20.479 ( 5.959 -6.303 9.526) 12.883 ======================= Grid point 137 (68/164) ======================= q-point: ( 0.57 -0.07 -0.29) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.84e-05 1.84e-05 2.98e-04 2.98e-04 5.98e-04 Number of triplets: 784 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 3.282 ( 2.081 6.991 8.825) 11.450 3.505 ( -7.438 -3.257 7.676) 11.174 4.371 ( -3.177 -1.993 24.030) 24.321 5.517 ( 0.239 2.182 -2.251) 3.144 5.640 ( -6.803 11.153 -7.718) 15.174 6.141 ( -4.995 7.777 -4.707) 10.373 7.174 ( 14.066 16.488 -0.392) 21.676 7.793 ( -11.513 -5.145 -7.408) 14.625 7.833 ( -10.543 -11.809 2.506) 16.027 9.141 ( -5.876 19.057 -8.408) 21.643 10.144 ( -0.713 16.411 6.015) 17.494 10.627 ( -14.468 -14.298 8.138) 21.909 11.674 ( 4.498 -13.480 -14.113) 20.028 19.286 ( 3.591 -6.716 -1.631) 7.789 20.484 ( 8.204 -7.853 14.309) 18.268 ======================= Grid point 148 (69/164) ======================= q-point: (-0.16 -0.09 0.09) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.84e-05 1.84e-05 2.98e-04 2.98e-04 5.98e-04 Number of triplets: 420 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.992 ( -0.000 -32.019 -17.034) 36.268 1.219 ( -0.000 -35.226 -23.923) 42.581 1.816 ( -0.000 -24.720 -64.772) 69.328 4.452 ( 0.000 -2.793 24.100) 24.261 4.618 ( 0.000 -15.079 28.455) 32.204 5.343 ( -0.000 -1.862 -15.472) 15.584 5.525 ( -0.000 -16.793 -12.062) 20.676 7.513 ( 0.000 -0.220 3.849) 3.855 7.656 ( 0.000 3.577 6.378) 7.312 7.719 ( -0.000 4.530 -14.677) 15.361 8.137 ( 0.000 -16.325 5.085) 17.099 8.609 ( -0.000 -2.544 -3.474) 4.306 10.861 ( 0.000 -89.410 95.104) 130.533 20.372 ( -0.000 9.572 -11.657) 15.083 22.219 ( -0.000 72.395 -70.274) 100.894 ======================= Grid point 149 (70/164) ======================= q-point: ( 0.34 -0.09 0.09) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.84e-05 1.84e-05 2.98e-04 2.98e-04 5.98e-04 Number of triplets: 420 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 3.212 ( -0.000 4.224 -10.728) 11.530 3.653 ( 0.000 10.288 1.838) 10.451 4.230 ( 0.000 20.971 26.218) 33.573 4.925 ( -0.000 7.951 -3.682) 8.762 5.261 ( -0.000 -9.473 1.141) 9.541 5.851 ( -0.000 -8.417 -3.931) 9.290 6.124 ( -0.000 -1.801 -8.327) 8.520 7.752 ( 0.000 2.627 0.114) 2.629 8.582 ( 0.000 3.342 9.802) 10.356 8.910 ( -0.000 21.291 -6.049) 22.133 9.130 ( 0.000 3.126 0.292) 3.140 11.980 ( 0.000 19.127 2.546) 19.296 12.851 ( -0.000 -6.425 -9.832) 11.745 19.713 ( -0.000 -0.284 -2.641) 2.657 20.458 ( 0.000 3.804 11.686) 12.290 ======================= Grid point 150 (71/164) ======================= q-point: ( 0.34 -0.09 0.16) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.84e-05 1.84e-05 2.98e-04 2.98e-04 5.98e-04 Number of triplets: 784 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 3.239 ( 0.081 0.214 -8.606) 8.609 3.775 ( -0.435 2.401 -0.091) 2.442 4.630 ( -2.887 19.066 14.844) 24.336 5.096 ( 6.145 -10.741 1.787) 12.503 5.190 ( 7.604 8.433 -1.748) 11.489 5.745 ( 4.413 -6.848 -7.483) 11.062 6.097 ( 4.639 -4.004 -2.453) 6.600 7.882 ( 9.308 -0.270 0.604) 9.331 8.513 ( -2.268 -7.076 11.198) 13.439 9.080 ( -7.454 5.419 -6.233) 11.125 9.311 ( 8.890 2.052 -2.205) 9.387 12.097 ( -9.711 2.199 3.642) 10.602 12.589 ( -8.965 -9.870 -3.830) 13.873 19.666 ( -3.820 -0.439 -0.700) 3.908 20.588 ( -2.525 11.008 0.700) 11.315 ======================= Grid point 153 (72/164) ======================= q-point: (-0.66 -0.09 0.23) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.84e-05 1.84e-05 2.98e-04 2.98e-04 5.98e-04 Number of triplets: 784 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 3.269 ( 2.477 0.857 -9.240) 9.604 3.763 ( -0.566 -1.835 -2.428) 3.095 4.808 ( -2.656 5.794 2.273) 6.767 5.120 ( 11.273 -6.759 1.772) 13.262 5.425 ( 3.996 1.083 -3.436) 5.380 5.797 ( 8.187 -1.295 -2.146) 8.562 6.231 ( 13.846 1.696 2.130) 14.111 7.980 ( 0.694 -8.008 7.710) 11.138 8.354 ( 11.500 -9.041 3.995) 15.164 8.850 ( -13.474 -7.495 -6.505) 16.734 9.543 ( 15.525 -2.033 -1.658) 15.745 11.711 ( -15.500 -13.282 0.319) 20.414 12.139 ( -14.422 -10.408 4.612) 18.374 19.559 ( -7.319 1.535 -1.050) 7.552 20.770 ( -5.782 14.660 -6.143) 16.915 ======================= Grid point 154 (73/164) ======================= q-point: (-0.66 -0.09 0.30) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.84e-05 1.84e-05 2.98e-04 2.98e-04 5.98e-04 Number of triplets: 784 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 3.380 ( 5.088 2.278 -10.865) 12.212 3.689 ( -0.766 -4.240 -5.802) 7.227 4.847 ( -1.906 2.886 -12.211) 12.692 5.180 ( 14.563 -12.208 3.142) 19.261 5.483 ( 0.150 1.530 1.867) 2.418 5.886 ( 9.381 -7.864 2.621) 12.518 6.743 ( 21.464 11.260 1.659) 24.295 7.663 ( -3.619 -12.942 9.805) 16.635 8.250 ( -16.655 -16.839 -4.420) 24.093 8.621 ( 19.878 -5.770 3.778) 21.040 9.870 ( 19.787 -1.325 -3.282) 20.101 11.064 ( -12.919 -18.926 -6.718) 23.879 11.634 ( -13.169 -10.015 14.299) 21.867 19.455 ( -9.012 4.979 -1.885) 10.467 20.919 ( -9.556 15.020 -9.664) 20.256 ======================= Grid point 156 (74/164) ======================= q-point: (-0.16 -0.09 0.38) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.84e-05 1.84e-05 2.98e-04 2.98e-04 5.98e-04 Number of triplets: 784 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.819 ( 13.031 10.597 -13.494) 21.545 3.057 ( 16.365 2.647 -11.900) 20.406 3.832 ( 2.289 1.817 -15.122) 15.402 5.398 ( 5.731 15.074 8.741) 18.343 5.533 ( -2.084 -0.040 -1.521) 2.580 6.034 ( 12.282 6.440 10.823) 17.592 6.944 ( -4.637 22.964 -2.024) 23.515 7.649 ( 16.962 -10.730 -5.435) 20.794 7.852 ( 7.874 -1.791 4.992) 9.494 8.731 ( 5.541 24.118 5.832) 25.424 9.593 ( 7.491 15.771 -5.475) 18.298 10.350 ( 24.493 -6.331 -2.925) 25.467 12.374 ( -5.243 -12.662 18.551) 23.064 19.547 ( -3.287 -4.935 6.792) 9.016 20.355 ( -5.926 -5.912 -26.613) 27.898 ======================= Grid point 157 (75/164) ======================= q-point: (-0.66 -0.09 0.38) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.84e-05 1.84e-05 2.98e-04 2.98e-04 5.98e-04 Number of triplets: 420 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 3.514 ( 1.111 -1.111 -8.107) 8.258 3.585 ( 2.659 -2.659 -10.848) 11.481 4.851 ( -2.667 2.667 -22.650) 22.962 5.221 ( 14.955 -14.955 10.037) 23.410 5.493 ( -1.816 1.816 3.962) 4.722 5.892 ( 11.767 -11.767 3.080) 16.924 7.393 ( 3.403 -3.403 3.153) 5.753 7.447 ( 8.919 -8.919 -1.351) 12.685 7.613 ( -1.662 1.662 6.456) 6.871 8.806 ( 12.309 -12.309 5.245) 18.180 10.158 ( 11.422 -11.422 -4.029) 16.648 10.635 ( 4.125 -4.125 -13.110) 14.350 11.358 ( -0.486 0.486 20.290) 20.301 19.412 ( -8.056 8.056 -2.207) 11.605 20.976 ( -12.994 12.994 -10.758) 21.293 ======================= Grid point 159 (76/164) ======================= q-point: (-0.16 -0.09 0.45) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.84e-05 1.84e-05 2.98e-04 2.98e-04 5.98e-04 Number of triplets: 784 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 3.164 ( 3.328 7.121 -2.281) 8.185 3.368 ( 13.306 -1.243 -5.961) 14.633 3.903 ( 3.980 0.568 -19.738) 20.144 5.535 ( 0.691 2.830 -0.285) 2.927 5.771 ( 4.471 10.564 4.849) 12.454 6.291 ( 2.966 5.249 9.140) 10.949 7.136 ( -13.323 13.642 -4.063) 19.497 7.724 ( 12.718 -9.833 -4.819) 16.782 7.974 ( 7.828 -4.127 7.167) 11.388 9.303 ( 2.370 23.270 6.851) 24.373 10.040 ( 4.678 14.426 -3.963) 15.674 10.486 ( 14.785 -16.857 -5.508) 23.089 11.912 ( -9.827 -16.476 8.835) 21.121 19.359 ( -4.277 -6.577 5.462) 9.559 20.179 ( -1.517 -3.902 -14.538) 15.129 ======================= Grid point 160 (77/164) ======================= q-point: (-0.16 -0.09 0.52) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.84e-05 1.84e-05 2.98e-04 2.98e-04 5.98e-04 Number of triplets: 784 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 3.298 ( 1.136 2.917 -2.579) 4.056 3.539 ( 6.547 -0.594 4.534) 7.986 4.012 ( 6.155 -1.235 -16.474) 17.630 5.686 ( 4.527 6.563 1.775) 8.168 5.983 ( -1.019 7.198 2.925) 7.836 6.414 ( 2.568 1.094 7.442) 7.948 7.014 ( -10.367 0.936 -7.208) 12.661 7.783 ( 4.380 -1.838 -1.533) 4.991 7.960 ( 1.394 -5.994 4.472) 7.607 9.688 ( -7.343 16.965 2.011) 18.595 10.179 ( 6.323 -10.108 3.875) 12.537 10.548 ( 9.713 1.699 -8.676) 13.134 11.388 ( -9.403 -14.445 4.144) 17.727 19.127 ( -4.241 -6.866 1.961) 8.305 20.124 ( 1.758 -2.510 -4.741) 5.645 ======================= Grid point 163 (78/164) ======================= q-point: (-0.16 -0.09 0.59) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.84e-05 1.84e-05 2.98e-04 2.98e-04 5.98e-04 Number of triplets: 784 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 3.348 ( 1.339 -0.222 -4.205) 4.418 3.636 ( 2.173 1.123 6.595) 7.034 4.068 ( 5.104 -4.296 -6.035) 8.996 5.941 ( 2.669 9.227 4.163) 10.469 6.051 ( -4.529 6.075 0.887) 7.629 6.364 ( -0.056 -8.085 8.464) 11.706 6.896 ( 0.646 -1.744 -10.355) 10.521 7.817 ( -0.319 1.123 -0.393) 1.232 7.848 ( -2.049 -2.399 0.844) 3.265 9.671 ( -6.635 1.755 -7.797) 10.387 10.196 ( 6.599 -3.408 12.385) 14.441 10.754 ( 5.282 2.087 -7.409) 9.335 11.016 ( -6.275 -5.546 2.241) 8.669 18.958 ( -0.882 -3.835 0.335) 3.949 20.123 ( 2.683 -2.477 -0.192) 3.656 ======================= Grid point 170 (79/164) ======================= q-point: ( 0.34 -0.09 -0.12) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.84e-05 1.84e-05 2.98e-04 2.98e-04 5.98e-04 Number of triplets: 420 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.537 ( -14.124 14.124 26.867) 33.478 2.766 ( -12.463 12.463 9.476) 20.011 3.766 ( -5.007 5.007 13.435) 15.187 5.248 ( -10.029 10.029 -11.427) 18.214 5.545 ( -2.619 2.619 -3.075) 4.815 5.767 ( -10.401 10.401 -7.197) 16.376 6.847 ( -16.019 16.019 3.358) 22.903 7.436 ( -1.511 1.511 2.992) 3.677 7.761 ( -1.606 1.606 -2.655) 3.494 8.539 ( -14.429 14.429 -6.416) 21.391 9.407 ( -11.464 11.464 7.084) 17.693 9.930 ( -15.314 15.314 1.642) 21.719 12.475 ( 4.787 -4.787 -27.495) 28.316 19.627 ( 4.681 -4.681 -4.526) 8.019 20.493 ( 7.409 -7.409 33.009) 34.632 ======================= Grid point 176 (80/164) ======================= q-point: (-0.39 -0.11 0.11) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.84e-05 1.84e-05 2.98e-04 2.98e-04 5.98e-04 Number of triplets: 436 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.891 ( -0.000 -8.632 -16.249) 18.399 3.080 ( -0.000 -22.944 -10.729) 25.328 4.277 ( -0.000 -11.072 -34.206) 35.954 4.402 ( 0.000 -9.504 16.575) 19.106 5.514 ( 0.000 -23.720 14.200) 27.645 5.565 ( -0.000 3.806 -4.258) 5.711 6.169 ( 0.000 8.040 2.068) 8.302 7.594 ( -0.000 -4.451 0.772) 4.517 7.745 ( 0.000 -17.925 10.389) 20.718 8.275 ( -0.000 -21.450 -5.311) 22.098 8.954 ( -0.000 -5.609 -1.693) 5.859 10.680 ( -0.000 -44.949 -3.212) 45.064 12.205 ( 0.000 -20.775 34.094) 39.925 19.830 ( -0.000 8.722 -8.277) 12.024 21.233 ( -0.000 17.221 -27.451) 32.405 ======================= Grid point 177 (81/164) ======================= q-point: ( 0.11 -0.11 0.11) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.84e-05 1.84e-05 2.98e-04 2.98e-04 5.98e-04 Number of triplets: 266 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.732 ( 0.000 34.459 -0.000) 34.459 2.260 ( 0.000 32.197 -0.000) 32.197 3.094 ( 0.000 25.801 -0.000) 25.801 4.811 ( 0.000 0.416 -0.000) 0.416 5.330 ( 0.000 5.693 -0.000) 5.693 5.570 ( 0.000 20.857 -0.000) 20.857 6.149 ( 0.000 7.063 -0.000) 7.063 7.569 ( 0.000 1.437 -0.000) 1.437 7.574 ( 0.000 16.805 -0.000) 16.805 7.818 ( 0.000 5.200 -0.000) 5.200 8.773 ( 0.000 6.599 -0.000) 6.599 9.718 ( 0.000 46.099 -0.000) 46.099 13.280 ( -0.000 -1.739 0.000) 1.739 19.958 ( 0.000 1.146 -0.000) 1.146 20.109 ( -0.000 -6.596 0.000) 6.596 ======================= Grid point 178 (82/164) ======================= q-point: ( 0.11 -0.11 0.18) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.84e-05 1.84e-05 2.98e-04 2.98e-04 5.98e-04 Number of triplets: 490 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.453 ( 1.253 34.786 0.000) 34.808 2.844 ( -0.414 24.382 0.000) 24.386 3.488 ( 6.241 6.346 -0.000) 8.901 4.922 ( 9.287 1.514 -0.000) 9.409 5.457 ( 3.799 -0.827 -0.000) 3.888 6.013 ( 1.738 17.761 0.000) 17.846 6.221 ( 7.463 -2.551 -0.000) 7.887 7.747 ( 9.531 4.949 -0.000) 10.739 7.957 ( 2.296 16.279 0.000) 16.440 8.009 ( -1.773 15.845 0.000) 15.944 9.005 ( 9.010 6.713 -0.000) 11.236 10.594 ( -4.275 41.837 0.000) 42.055 13.130 ( -9.132 -4.156 0.000) 10.033 19.945 ( -2.742 -6.711 0.000) 7.249 19.995 ( -1.038 3.715 0.000) 3.857 ======================= Grid point 179 (83/164) ======================= q-point: (-0.39 -0.11 0.18) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.84e-05 1.84e-05 2.98e-04 2.98e-04 5.98e-04 Number of triplets: 784 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.599 ( 5.078 -21.339 -18.282) 28.555 2.792 ( 8.243 -14.877 -22.896) 28.522 4.031 ( 3.157 -15.720 -39.743) 42.855 4.337 ( 11.095 -8.123 20.480) 24.668 4.984 ( 3.842 -28.726 19.442) 34.899 5.677 ( 4.860 1.758 -5.687) 7.685 6.294 ( 6.090 -3.235 -1.947) 7.165 7.454 ( -1.823 -7.994 8.213) 11.605 7.675 ( 13.633 -4.129 1.532) 14.326 7.856 ( -2.016 -13.702 3.159) 14.205 8.967 ( 11.424 -4.955 -3.418) 12.912 9.736 ( 1.860 -46.317 -3.635) 46.496 11.666 ( 1.757 -30.679 45.382) 54.807 20.007 ( -5.980 13.715 -12.179) 19.292 21.551 ( -7.217 20.379 -31.349) 38.080 ======================= Grid point 180 (84/164) ======================= q-point: (-0.39 -0.11 0.25) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.84e-05 1.84e-05 2.98e-04 2.98e-04 5.98e-04 Number of triplets: 429 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.424 ( 18.709 -18.709 -19.570) 32.910 2.723 ( 10.790 -10.790 -28.532) 32.356 3.873 ( 14.253 -14.253 -43.022) 47.510 4.449 ( 11.090 -11.090 24.097) 28.751 4.652 ( 16.392 -16.392 20.728) 31.097 5.773 ( -0.229 0.229 -4.453) 4.465 6.298 ( 15.260 -15.260 -7.089) 22.715 7.342 ( -1.546 1.546 7.008) 7.341 7.655 ( 1.915 -1.915 6.273) 6.832 7.899 ( 11.027 -11.027 5.536) 16.548 9.121 ( 9.888 -9.888 -6.742) 15.524 9.145 ( 24.771 -24.771 -3.899) 35.248 11.303 ( 21.232 -21.232 50.850) 59.054 20.093 ( -12.408 12.408 -13.379) 22.066 21.698 ( -17.133 17.133 -32.087) 40.207 ======================= Grid point 181 (85/164) ======================= q-point: ( 0.11 -0.11 0.25) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.84e-05 1.84e-05 2.98e-04 2.98e-04 5.98e-04 Number of triplets: 490 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 3.149 ( 0.241 32.072 0.000) 32.073 3.186 ( -2.321 12.706 0.000) 12.916 3.642 ( 3.303 0.824 -0.000) 3.404 5.235 ( 15.722 3.396 -0.000) 16.084 5.437 ( 1.638 -4.086 -0.000) 4.402 6.269 ( 2.123 4.238 -0.000) 4.740 6.383 ( 16.619 -7.564 -0.000) 18.259 7.981 ( -0.939 6.743 0.000) 6.808 8.323 ( -6.717 20.702 0.000) 21.765 8.367 ( 16.613 6.448 -0.000) 17.820 9.382 ( 14.724 6.373 -0.000) 16.044 11.130 ( -13.930 28.306 0.000) 31.548 12.750 ( -16.566 -7.460 0.000) 18.168 19.732 ( -5.550 -6.161 0.000) 8.292 20.070 ( -2.127 6.894 0.000) 7.214 ======================= Grid point 182 (86/164) ======================= q-point: ( 0.11 -0.11 0.32) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.84e-05 1.84e-05 2.98e-04 2.98e-04 5.98e-04 Number of triplets: 490 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 3.317 ( -1.378 5.607 0.000) 5.774 3.693 ( -0.098 1.552 0.000) 1.555 3.725 ( -2.324 26.684 0.000) 26.785 5.440 ( 5.350 -1.554 -0.000) 5.572 5.616 ( 13.993 2.256 -0.000) 14.174 6.349 ( 4.706 -0.127 -0.000) 4.708 6.522 ( 15.873 -11.923 -0.000) 19.852 7.982 ( -7.053 2.433 0.000) 7.461 8.467 ( -13.247 12.203 0.000) 18.012 8.832 ( 22.647 -1.267 -0.000) 22.682 9.821 ( 16.568 4.996 -0.000) 17.305 11.182 ( -22.239 14.591 0.000) 26.599 12.194 ( -20.540 -9.567 0.000) 22.658 19.480 ( -7.965 -5.009 0.000) 9.409 20.180 ( -3.533 9.457 0.000) 10.096 ======================= Grid point 185 (87/164) ======================= q-point: ( 0.11 -0.11 0.39) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.84e-05 1.84e-05 2.98e-04 2.98e-04 5.98e-04 Number of triplets: 490 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 3.397 ( -1.016 4.895 0.000) 5.000 3.713 ( -0.783 1.554 0.000) 1.740 4.123 ( -5.129 20.334 0.000) 20.971 5.592 ( 9.583 0.862 -0.000) 9.621 5.802 ( 7.257 -4.947 -0.000) 8.783 6.528 ( 9.695 -13.069 -0.000) 16.272 6.568 ( 9.060 8.695 -0.000) 12.557 7.841 ( -4.852 -3.210 0.000) 5.818 8.276 ( -16.752 -0.158 0.000) 16.752 9.180 ( 18.511 -5.978 -0.000) 19.452 10.230 ( 15.649 3.500 -0.000) 16.036 10.925 ( -21.766 7.051 0.000) 22.880 11.586 ( -19.518 -9.707 0.000) 21.798 19.231 ( -8.548 -2.447 0.000) 8.891 20.293 ( -5.514 10.407 0.000) 11.777 ======================= Grid point 186 (88/164) ======================= q-point: (-0.89 -0.11 0.46) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.84e-05 1.84e-05 2.98e-04 2.98e-04 5.98e-04 Number of triplets: 490 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 3.460 ( -3.191 5.062 0.000) 5.984 3.727 ( -0.087 0.573 0.000) 0.580 4.337 ( -8.834 14.540 0.000) 17.013 5.794 ( 6.598 -7.700 -0.000) 10.140 5.802 ( 10.802 -2.698 -0.000) 11.134 6.413 ( 3.354 -9.255 -0.000) 9.844 6.971 ( 1.621 16.113 0.000) 16.194 7.711 ( 1.814 -5.623 -0.000) 5.909 7.879 ( -9.743 -8.152 0.000) 12.704 9.335 ( 9.972 -6.639 -0.000) 11.980 10.610 ( 13.744 5.340 -0.000) 14.745 10.696 ( -12.301 5.960 0.000) 13.669 11.049 ( -14.272 -9.312 0.000) 17.041 19.069 ( -6.217 1.800 0.000) 6.473 20.364 ( -7.779 9.667 0.000) 12.408 ======================= Grid point 193 (89/164) ======================= q-point: ( 0.61 -0.11 -0.39) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.84e-05 1.84e-05 2.98e-04 2.98e-04 5.98e-04 Number of triplets: 406 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 3.166 ( 0.000 2.143 -0.000) 2.143 3.714 ( 0.000 -2.628 0.000) 2.628 4.621 ( 0.000 -7.042 0.000) 7.042 5.469 ( -0.000 5.964 0.000) 5.964 5.497 ( 0.000 9.977 -0.000) 9.977 5.998 ( -0.000 14.443 -0.000) 14.443 6.528 ( 0.000 14.087 -0.000) 14.087 8.175 ( 0.000 -5.444 -0.000) 5.444 8.430 ( 0.000 -16.109 0.000) 16.109 8.838 ( 0.000 17.674 0.000) 17.674 9.857 ( 0.000 16.005 -0.000) 16.005 11.442 ( 0.000 -22.420 -0.000) 22.420 11.940 ( 0.000 -18.961 -0.000) 18.961 19.393 ( 0.000 -8.432 -0.000) 8.432 20.417 ( 0.000 -5.690 0.000) 5.690 ======================= Grid point 195 (90/164) ======================= q-point: ( 0.61 -0.11 -0.32) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.84e-05 1.84e-05 2.98e-04 2.98e-04 5.98e-04 Number of triplets: 788 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 3.244 ( 1.493 4.847 4.692) 6.909 3.616 ( -3.566 -3.632 3.324) 6.080 4.436 ( -2.775 -6.266 14.754) 16.268 5.539 ( -2.396 4.511 -0.871) 5.181 5.715 ( -0.545 10.707 -5.341) 11.977 6.220 ( -3.512 9.146 -1.600) 9.927 6.917 ( 10.564 13.330 -1.086) 17.043 7.952 ( -5.987 -7.114 -6.240) 11.198 8.042 ( -7.319 -14.130 3.773) 16.354 9.215 ( -2.010 20.197 -4.936) 20.889 10.145 ( 0.164 12.270 3.279) 12.702 10.891 ( -10.440 -18.035 5.384) 21.523 11.593 ( 3.415 -17.685 -7.796) 19.626 19.235 ( 1.542 -7.896 -1.528) 8.189 20.350 ( 4.766 -6.276 7.816) 11.099 ======================= Grid point 198 (91/164) ======================= q-point: ( 0.61 -0.11 -0.25) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.84e-05 1.84e-05 2.98e-04 2.98e-04 5.98e-04 Number of triplets: 427 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 3.398 ( -1.034 1.034 2.837) 3.192 3.454 ( -1.587 1.587 10.094) 10.340 4.334 ( 1.644 -1.644 18.793) 18.936 5.562 ( -2.989 2.989 -2.236) 4.782 5.833 ( -7.395 7.395 -5.875) 11.996 6.263 ( -4.145 4.145 -2.327) 6.306 7.309 ( 6.736 -6.736 1.455) 9.637 7.684 ( -4.466 4.466 0.976) 6.390 7.797 ( -1.761 1.761 -7.190) 7.609 9.445 ( -10.642 10.642 -11.288) 18.813 10.343 ( 5.910 -5.910 10.843) 13.690 10.483 ( -9.595 9.595 6.311) 14.965 11.434 ( 10.113 -10.113 -11.075) 18.089 19.167 ( 4.964 -4.964 -2.135) 7.338 20.338 ( 6.416 -6.416 10.468) 13.853 ======================= Grid point 208 (92/164) ======================= q-point: ( 0.38 -0.12 0.12) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.84e-05 1.84e-05 2.98e-04 2.98e-04 5.98e-04 Number of triplets: 420 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 3.239 ( -0.000 -0.458 -8.324) 8.336 3.779 ( 0.000 2.428 -0.038) 2.428 4.660 ( 0.000 19.994 14.688) 24.809 5.029 ( -0.000 -12.707 1.333) 12.777 5.110 ( 0.000 9.376 -1.317) 9.468 5.701 ( -0.000 -5.895 -6.028) 8.431 6.051 ( -0.000 -4.888 -4.193) 6.440 7.782 ( 0.000 0.142 0.032) 0.145 8.540 ( 0.000 -7.483 12.156) 14.274 9.165 ( 0.000 0.360 -0.009) 0.360 9.209 ( -0.000 7.442 -8.586) 11.362 12.197 ( 0.000 2.017 3.858) 4.354 12.681 ( -0.000 -10.198 -4.130) 11.002 19.705 ( -0.000 -0.239 -0.733) 0.771 20.613 ( 0.000 11.258 0.751) 11.283 ======================= Grid point 209 (93/164) ======================= q-point: (-0.12 -0.12 0.12) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.84e-05 1.84e-05 2.98e-04 2.98e-04 5.98e-04 Number of triplets: 128 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.577 ( -0.000 -0.000 -28.595) 28.595 0.577 ( -0.000 -0.000 -28.595) 28.595 1.626 ( -0.000 -0.000 -80.158) 80.158 4.422 ( 0.000 0.000 25.048) 25.048 4.422 ( 0.000 0.000 25.048) 25.048 5.324 ( -0.000 -0.000 -16.362) 16.362 5.324 ( -0.000 -0.000 -16.362) 16.362 7.511 ( 0.000 0.000 4.231) 4.231 7.511 ( 0.000 0.000 4.231) 4.231 7.766 ( 0.000 0.000 1.501) 1.501 8.583 ( -0.000 -0.000 -3.740) 3.740 8.583 ( -0.000 -0.000 -3.740) 3.740 9.095 ( 0.000 0.000 21.657) 21.657 20.468 ( -0.000 -0.000 -11.610) 11.610 23.393 ( 0.000 0.000 5.897) 5.897 ======================= Grid point 211 (94/164) ======================= q-point: (-0.62 -0.12 0.20) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.84e-05 1.84e-05 2.98e-04 2.98e-04 5.98e-04 Number of triplets: 784 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 3.232 ( 1.171 -0.493 -7.901) 8.003 3.765 ( 0.247 -3.262 -2.418) 4.068 4.790 ( 4.166 -10.641 4.540) 12.297 4.974 ( 2.515 4.459 -1.927) 5.471 5.347 ( 3.326 6.997 -1.739) 7.940 5.687 ( 3.052 1.811 -1.048) 3.701 6.013 ( 7.458 -3.935 0.166) 8.434 7.851 ( 8.417 -2.879 1.132) 8.968 8.276 ( -0.767 -15.832 11.546) 19.610 9.066 ( -7.520 -6.831 -6.680) 12.159 9.289 ( 9.121 -3.977 -2.514) 10.263 11.957 ( -8.565 -16.087 1.622) 18.297 12.369 ( -8.062 -12.107 4.112) 15.115 19.677 ( -4.185 2.001 -1.580) 4.900 20.862 ( -3.180 15.792 -6.447) 17.351 ======================= Grid point 212 (95/164) ======================= q-point: (-0.62 -0.12 0.27) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.84e-05 1.84e-05 2.98e-04 2.98e-04 5.98e-04 Number of triplets: 784 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 3.285 ( 4.042 0.644 -10.971) 11.710 3.683 ( 1.342 -6.180 -5.775) 8.564 4.743 ( 12.581 -10.535 6.751) 17.744 4.998 ( 2.256 -5.431 -16.431) 17.452 5.475 ( 0.850 2.723 1.320) 3.143 5.758 ( 3.123 -3.812 4.699) 6.809 6.322 ( 19.434 7.002 1.840) 20.739 7.740 ( -3.342 -14.884 10.484) 18.510 8.197 ( 18.168 -6.234 1.450) 19.263 8.576 ( -12.640 -19.270 -4.737) 23.527 9.488 ( 17.377 -3.002 -1.946) 17.742 11.306 ( -10.614 -26.121 -4.008) 28.479 11.885 ( -11.248 -15.531 13.849) 23.655 19.630 ( -7.943 5.682 -3.188) 10.273 21.092 ( -7.391 17.047 -10.559) 21.371 ======================= Grid point 215 (96/164) ======================= q-point: (-0.62 -0.12 0.34) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.84e-05 1.84e-05 2.98e-04 2.98e-04 5.98e-04 Number of triplets: 784 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 3.413 ( 6.658 0.774 -12.139) 13.867 3.569 ( 1.026 -7.571 -10.210) 12.753 4.836 ( 11.272 -6.063 -3.466) 13.260 4.921 ( 7.095 -10.329 -10.053) 16.065 5.514 ( 3.468 -2.878 4.668) 6.488 5.687 ( 4.352 -8.440 4.521) 10.518 6.960 ( 24.977 9.201 0.120) 26.618 7.425 ( -0.440 -10.471 8.281) 13.357 7.853 ( -13.928 -20.348 0.838) 24.672 8.493 ( 18.444 -7.530 3.892) 20.298 9.827 ( 19.576 -3.502 -4.231) 20.332 10.631 ( -2.232 -22.988 -10.755) 25.477 11.403 ( -3.874 -12.570 22.612) 26.160 19.596 ( -9.860 8.947 -4.107) 13.933 21.230 ( -11.927 15.542 -12.422) 23.197 ======================= Grid point 217 (97/164) ======================= q-point: (-0.12 -0.12 0.41) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.84e-05 1.84e-05 2.98e-04 2.98e-04 5.98e-04 Number of triplets: 420 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 3.059 ( 11.111 11.111 -11.835) 19.672 3.125 ( 5.819 5.819 -7.820) 11.352 3.858 ( 1.180 1.180 -16.188) 16.274 5.530 ( -0.084 -0.084 -1.339) 1.345 5.640 ( 8.867 8.867 7.007) 14.364 6.184 ( 7.364 7.364 10.090) 14.501 7.374 ( 10.010 10.010 -1.511) 14.237 7.419 ( -2.925 -2.925 -6.874) 8.022 7.860 ( 2.991 2.991 6.562) 7.807 9.138 ( 14.749 14.749 8.774) 22.629 9.887 ( 11.985 11.985 -7.620) 18.584 10.289 ( 2.375 2.375 -3.891) 5.139 12.128 ( -11.582 -11.582 13.356) 21.135 19.450 ( -4.682 -4.682 7.176) 9.764 20.245 ( -4.704 -4.704 -21.380) 22.391 ======================= Grid point 218 (98/164) ======================= q-point: (-0.12 -0.12 0.48) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.84e-05 1.84e-05 2.98e-04 2.98e-04 5.98e-04 Number of triplets: 420 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 3.278 ( 2.224 2.224 -6.691) 7.393 3.396 ( 5.758 5.758 2.852) 8.628 3.929 ( 2.369 2.369 -19.045) 19.338 5.601 ( 3.757 3.757 0.866) 5.384 5.932 ( 5.551 5.551 3.627) 8.647 6.371 ( 2.503 2.503 7.823) 8.587 7.214 ( -6.680 -6.680 -7.294) 11.935 7.667 ( 4.910 4.910 -0.587) 6.968 7.936 ( 0.205 0.205 5.921) 5.928 9.680 ( 11.636 11.636 11.069) 19.832 10.169 ( -7.118 -7.118 -6.187) 11.816 10.337 ( 9.894 9.894 -7.669) 15.956 11.613 ( -13.037 -13.037 6.370) 19.507 19.232 ( -5.934 -5.934 3.919) 9.261 20.123 ( -1.522 -1.522 -9.743) 9.978 ======================= Grid point 221 (99/164) ======================= q-point: (-0.12 -0.12 0.55) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.84e-05 1.84e-05 2.98e-04 2.98e-04 5.98e-04 Number of triplets: 420 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 3.331 ( 0.663 0.663 -6.090) 6.162 3.572 ( 3.434 3.434 7.576) 8.999 4.007 ( 1.054 1.054 -11.231) 11.330 5.824 ( 6.986 6.986 2.749) 10.255 6.091 ( 2.462 2.462 1.606) 3.834 6.385 ( -2.512 -2.512 8.703) 9.400 6.955 ( -4.877 -4.877 -9.469) 11.715 7.798 ( 1.847 1.847 0.016) 2.612 7.885 ( -2.110 -2.110 2.332) 3.788 9.840 ( -7.546 -7.546 -7.986) 13.329 10.045 ( 6.276 6.276 12.421) 15.266 10.652 ( 5.476 5.476 -7.526) 10.799 11.157 ( -8.626 -8.626 3.376) 12.658 19.012 ( -4.359 -4.359 1.136) 6.268 20.097 ( -0.077 -0.077 -2.422) 2.424 ======================= Grid point 222 (100/164) ======================= q-point: (-0.12 -0.12 -0.38) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.84e-05 1.84e-05 2.98e-04 2.98e-04 5.98e-04 Number of triplets: 226 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 3.343 ( 0.000 0.000 -5.900) 5.900 3.654 ( 0.000 0.000 6.279) 6.279 4.020 ( 0.000 0.000 -3.937) 3.937 6.084 ( 0.000 0.000 -1.255) 1.255 6.140 ( 0.000 0.000 0.958) 0.958 6.205 ( -0.000 -0.000 14.770) 14.770 6.869 ( 0.000 0.000 -11.452) 11.452 7.829 ( 0.000 0.000 0.142) 0.142 7.833 ( 0.000 0.000 0.237) 0.237 9.672 ( 0.000 0.000 -8.590) 8.590 10.173 ( 0.000 0.000 12.832) 12.832 10.764 ( 0.000 0.000 -7.453) 7.453 10.976 ( 0.000 0.000 2.599) 2.599 18.919 ( 0.000 0.000 0.323) 0.323 20.098 ( 0.000 0.000 -0.179) 0.179 ======================= Grid point 237 (101/164) ======================= q-point: ( 0.14 -0.14 0.14) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.84e-05 1.84e-05 2.98e-04 2.98e-04 5.98e-04 Number of triplets: 290 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.443 ( 0.000 35.863 -0.000) 35.863 2.854 ( 0.000 26.609 -0.000) 26.609 3.414 ( 0.000 7.690 -0.000) 7.690 4.826 ( 0.000 1.249 -0.000) 1.249 5.407 ( 0.000 1.501 -0.000) 1.501 5.995 ( 0.000 18.248 -0.000) 18.248 6.156 ( -0.000 -4.319 0.000) 4.319 7.614 ( 0.000 3.029 -0.000) 3.029 7.964 ( 0.000 19.516 -0.000) 19.516 8.028 ( 0.000 16.622 -0.000) 16.622 8.910 ( 0.000 6.747 -0.000) 6.747 10.638 ( 0.000 43.762 -0.000) 43.762 13.226 ( -0.000 -3.791 0.000) 3.791 19.973 ( -0.000 -6.643 0.000) 6.643 20.006 ( 0.000 3.843 -0.000) 3.843 ======================= Grid point 238 (102/164) ======================= q-point: (-0.36 -0.14 0.14) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.84e-05 1.84e-05 2.98e-04 2.98e-04 5.98e-04 Number of triplets: 420 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.560 ( -0.000 -28.211 -14.067) 31.523 2.686 ( -0.000 -12.218 -25.646) 28.408 4.002 ( -0.000 -18.004 -43.319) 46.911 4.218 ( 0.000 -8.732 21.434) 23.144 4.947 ( 0.000 -29.485 20.665) 36.005 5.614 ( -0.000 1.172 -6.911) 7.009 6.246 ( -0.000 -1.966 -1.014) 2.212 7.482 ( 0.000 -7.917 7.604) 10.978 7.512 ( 0.000 -3.536 2.083) 4.104 7.886 ( -0.000 -15.199 2.418) 15.390 8.843 ( -0.000 -5.225 -2.598) 5.835 9.718 ( -0.000 -49.315 -2.837) 49.397 11.649 ( 0.000 -34.986 46.228) 57.974 20.070 ( -0.000 14.803 -12.971) 19.682 21.628 ( -0.000 22.487 -31.614) 38.796 ======================= Grid point 239 (103/164) ======================= q-point: (-0.36 -0.14 0.21) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.84e-05 1.84e-05 2.98e-04 2.98e-04 5.98e-04 Number of triplets: 784 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.097 ( 12.386 -26.164 -19.467) 34.885 2.483 ( 12.051 -19.074 -25.765) 34.247 3.626 ( 8.227 -21.758 -53.001) 57.881 4.188 ( 11.888 -6.600 24.005) 27.589 4.476 ( 3.970 -20.621 23.995) 31.886 5.705 ( 6.432 0.909 -7.295) 9.767 6.086 ( 4.312 -15.757 -6.708) 17.660 7.401 ( -2.977 2.308 7.291) 8.207 7.604 ( 10.041 -2.112 3.428) 10.818 7.689 ( 1.227 -4.148 7.921) 9.026 8.790 ( 8.883 -29.850 -1.860) 31.200 8.924 ( 10.895 -15.296 -4.931) 19.416 10.930 ( 14.116 -41.602 52.675) 68.590 20.310 ( -8.206 15.337 -15.266) 23.144 22.018 ( -13.304 26.115 -30.463) 42.273 ======================= Grid point 240 (104/164) ======================= q-point: ( 0.14 -0.14 0.21) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.84e-05 1.84e-05 2.98e-04 2.98e-04 5.98e-04 Number of triplets: 490 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 3.156 ( -0.616 34.669 0.000) 34.675 3.254 ( -4.283 15.308 0.000) 15.896 3.551 ( 5.350 1.956 -0.000) 5.697 4.970 ( 9.722 3.372 -0.000) 10.290 5.403 ( 1.677 -4.511 -0.000) 4.813 6.120 ( 8.884 -6.775 -0.000) 11.173 6.238 ( 0.977 4.699 0.000) 4.800 7.813 ( 11.580 2.718 -0.000) 11.894 8.271 ( -1.822 12.629 0.000) 12.760 8.434 ( -4.061 24.562 0.000) 24.896 9.133 ( 9.238 5.890 -0.000) 10.956 11.349 ( -7.561 32.114 0.000) 32.992 13.022 ( -9.732 -6.730 0.000) 11.832 19.818 ( -2.975 -5.717 0.000) 6.444 20.106 ( -1.353 7.492 0.000) 7.613 ======================= Grid point 241 (105/164) ======================= q-point: ( 0.14 -0.14 0.29) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.84e-05 1.84e-05 2.98e-04 2.98e-04 5.98e-04 Number of triplets: 496 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 3.350 ( -1.995 3.717 0.000) 4.219 3.685 ( 0.910 3.763 0.000) 3.871 3.782 ( -2.977 30.288 0.000) 30.434 5.317 ( 14.712 4.701 -0.000) 15.444 5.345 ( 4.126 -5.133 -0.000) 6.586 6.205 ( 14.536 -9.666 -0.000) 17.457 6.276 ( 2.592 -2.327 -0.000) 3.483 8.043 ( 3.805 0.433 -0.000) 3.830 8.472 ( 9.779 2.652 -0.000) 10.132 8.716 ( -11.075 16.567 0.000) 19.928 9.497 ( 14.953 4.905 -0.000) 15.737 11.585 ( -17.251 16.422 0.000) 23.817 12.581 ( -17.128 -9.404 0.000) 19.540 19.624 ( -6.179 -4.323 0.000) 7.541 20.249 ( -3.121 10.936 0.000) 11.373 ======================= Grid point 244 (106/164) ======================= q-point: ( 0.14 -0.14 0.36) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.84e-05 1.84e-05 2.98e-04 2.98e-04 5.98e-04 Number of triplets: 490 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 3.398 ( 0.701 2.923 0.000) 3.006 3.737 ( -1.431 2.381 0.000) 2.778 4.235 ( -5.834 23.535 0.000) 24.247 5.403 ( 9.131 -2.472 -0.000) 9.459 5.633 ( 9.752 -0.971 -0.000) 9.800 6.279 ( 13.915 -11.840 -0.000) 18.271 6.372 ( 9.383 3.386 -0.000) 9.976 7.958 ( -5.739 -4.623 0.000) 7.369 8.628 ( -17.274 3.099 0.000) 17.549 8.780 ( 19.925 -3.869 -0.000) 20.297 9.894 ( 17.118 2.249 -0.000) 17.265 11.376 ( -22.021 4.538 0.000) 22.484 11.993 ( -20.185 -10.588 0.000) 22.793 19.406 ( -8.556 -2.133 0.000) 8.818 20.406 ( -5.515 12.864 0.000) 13.996 ======================= Grid point 245 (107/164) ======================= q-point: (-0.86 -0.14 0.43) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.84e-05 1.84e-05 2.98e-04 2.98e-04 5.98e-04 Number of triplets: 496 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 3.490 ( 0.404 4.374 0.000) 4.393 3.739 ( -1.270 0.771 0.000) 1.486 4.510 ( -8.170 17.965 0.000) 19.735 5.568 ( 12.085 -3.981 -0.000) 12.724 5.675 ( 5.349 -7.119 -0.000) 8.905 6.284 ( 9.518 -10.925 -0.000) 14.490 6.806 ( 13.127 14.568 -0.000) 19.610 7.718 ( -2.626 -8.568 0.000) 8.961 8.185 ( -18.827 -9.085 0.000) 20.905 9.063 ( 16.769 -5.740 -0.000) 17.724 10.288 ( 17.745 2.239 -0.000) 17.886 11.000 ( -17.302 0.529 0.000) 17.310 11.383 ( -18.220 -10.562 0.000) 21.060 19.220 ( -8.522 1.432 0.000) 8.641 20.528 ( -8.357 12.791 0.000) 15.279 ======================= Grid point 249 (108/164) ======================= q-point: ( 0.14 0.86 -0.50) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.84e-05 1.84e-05 2.98e-04 2.98e-04 5.98e-04 Number of triplets: 266 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 3.548 ( -3.243 3.243 0.000) 4.586 3.730 ( 0.093 -0.093 -0.000) 0.131 4.615 ( -12.872 12.872 0.000) 18.204 5.647 ( 6.620 -6.620 -0.000) 9.362 5.664 ( 10.628 -10.628 -0.000) 15.030 6.257 ( 7.197 -7.197 -0.000) 10.178 7.273 ( -9.126 9.126 0.000) 12.907 7.591 ( 5.329 -5.329 -0.000) 7.536 7.712 ( 3.968 -3.968 -0.000) 5.611 9.183 ( 9.269 -9.269 -0.000) 13.108 10.614 ( 8.995 -8.995 -0.000) 12.720 10.812 ( -6.174 6.174 0.000) 8.731 10.962 ( -4.623 4.623 0.000) 6.538 19.145 ( -5.656 5.656 0.000) 7.999 20.574 ( -11.048 11.048 0.000) 15.624 ======================= Grid point 254 (109/164) ======================= q-point: ( 0.64 -0.14 -0.36) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.84e-05 1.84e-05 2.98e-04 2.98e-04 5.98e-04 Number of triplets: 406 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 3.228 ( 0.000 4.032 0.000) 4.032 3.651 ( 0.000 -3.518 0.000) 3.518 4.466 ( 0.000 -8.219 0.000) 8.219 5.581 ( -0.000 5.618 0.000) 5.618 5.700 ( 0.000 9.997 -0.000) 9.997 6.266 ( -0.000 10.682 -0.000) 10.682 6.797 ( 0.000 11.805 -0.000) 11.805 8.016 ( 0.000 -8.546 -0.000) 8.546 8.116 ( 0.000 -14.117 0.000) 14.117 9.234 ( 0.000 19.813 0.000) 19.813 10.143 ( 0.000 10.823 -0.000) 10.823 11.005 ( 0.000 -19.118 -0.000) 19.118 11.553 ( 0.000 -18.840 0.000) 18.840 19.220 ( 0.000 -8.453 -0.000) 8.453 20.301 ( 0.000 -5.639 0.000) 5.639 ======================= Grid point 258 (110/164) ======================= q-point: ( 0.64 -0.14 -0.29) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.84e-05 1.84e-05 2.98e-04 2.98e-04 5.98e-04 Number of triplets: 784 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 3.352 ( 2.425 5.588 2.612) 6.628 3.540 ( -3.740 -3.692 4.332) 6.811 4.307 ( 0.963 -6.288 10.600) 12.362 5.642 ( -4.615 5.815 -0.944) 7.483 5.914 ( -0.323 8.823 -3.684) 9.567 6.333 ( -3.495 1.560 -0.472) 3.857 7.093 ( 10.514 3.129 0.215) 10.971 7.822 ( -5.635 -5.350 2.010) 8.026 7.855 ( -3.334 -3.278 -5.349) 7.105 9.572 ( -2.680 14.596 -8.569) 17.136 10.225 ( 3.558 -6.130 7.718) 10.479 10.693 ( -8.500 0.729 5.506) 10.154 11.272 ( 5.887 -13.694 -7.160) 16.536 19.090 ( 2.601 -6.281 -1.482) 6.958 20.235 ( 3.629 -5.033 5.593) 8.353 ======================= Grid point 271 (111/164) ======================= q-point: (-0.59 -0.16 0.16) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.84e-05 1.84e-05 2.98e-04 2.98e-04 5.98e-04 Number of triplets: 420 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 3.221 ( -0.000 -0.938 -7.210) 7.271 3.761 ( -0.000 -3.982 -2.472) 4.687 4.733 ( 0.000 -16.140 3.970) 16.621 4.960 ( -0.000 7.881 -1.886) 8.104 5.310 ( 0.000 9.804 -0.846) 9.840 5.659 ( 0.000 2.917 -0.654) 2.989 5.937 ( -0.000 -6.357 -0.883) 6.418 7.757 ( -0.000 -2.591 -0.046) 2.591 8.291 ( 0.000 -16.759 12.990) 21.204 9.145 ( -0.000 -2.295 -0.304) 2.315 9.192 ( -0.000 -9.021 -9.190) 12.878 12.045 ( -0.000 -17.064 2.104) 17.193 12.452 ( 0.000 -12.701 3.923) 13.293 19.720 ( -0.000 2.210 -1.782) 2.839 20.894 ( -0.000 16.186 -6.540) 17.457 ======================= Grid point 272 (112/164) ======================= q-point: (-0.59 -0.16 0.23) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.84e-05 1.84e-05 2.98e-04 2.98e-04 5.98e-04 Number of triplets: 784 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 3.225 ( 1.832 -0.241 -9.729) 9.903 3.644 ( 2.102 -8.818 -6.572) 11.197 4.494 ( 9.825 -16.296 9.531) 21.282 4.982 ( 0.394 -3.966 -17.173) 17.630 5.470 ( -0.861 3.793 -0.135) 3.891 5.729 ( 0.999 -1.762 4.420) 4.863 5.996 ( 11.914 4.663 2.385) 13.015 7.752 ( 3.756 -8.428 4.624) 10.321 7.931 ( 5.667 -15.479 7.608) 18.155 8.783 ( -7.583 -20.869 -6.221) 23.059 9.198 ( 10.876 -4.491 -1.174) 11.825 11.476 ( -5.926 -30.925 -2.153) 31.562 12.067 ( -6.453 -18.775 13.511) 24.014 19.760 ( -4.684 6.486 -4.152) 9.014 21.209 ( -4.057 18.435 -11.019) 21.857 ======================= Grid point 275 (113/164) ======================= q-point: (-0.59 -0.16 0.30) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.84e-05 1.84e-05 2.98e-04 2.98e-04 5.98e-04 Number of triplets: 784 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 3.287 ( 5.396 -0.932 -14.495) 15.495 3.516 ( 4.322 -10.254 -10.654) 15.405 4.476 ( 18.373 -14.544 15.397) 28.039 4.889 ( 1.097 -5.491 -24.425) 25.058 5.382 ( 5.407 -15.279 3.608) 16.604 5.709 ( -2.348 1.462 2.154) 3.506 6.479 ( 21.569 7.476 2.374) 22.951 7.452 ( -1.919 -12.203 9.357) 15.496 8.073 ( 8.170 -11.858 -0.461) 14.407 8.126 ( 1.128 -18.762 1.960) 18.898 9.429 ( 18.826 -2.952 -2.866) 19.270 10.688 ( -3.009 -34.465 -7.359) 35.370 11.500 ( -5.238 -22.717 22.384) 32.320 19.793 ( -9.182 10.502 -5.841) 15.123 21.446 ( -9.324 17.891 -13.320) 24.175 ======================= Grid point 276 (114/164) ======================= q-point: (-0.59 -0.16 0.38) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.84e-05 1.84e-05 2.98e-04 2.98e-04 5.98e-04 Number of triplets: 420 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 3.387 ( 8.003 -8.003 -17.846) 21.132 3.405 ( 3.991 -3.991 -11.225) 12.564 4.553 ( 17.268 -17.268 18.955) 30.914 4.839 ( 2.685 -2.685 -27.534) 27.795 5.231 ( 18.151 -18.151 3.041) 25.849 5.698 ( -4.118 4.118 3.542) 6.816 6.984 ( 13.661 -13.661 -2.195) 19.445 7.243 ( 2.864 -2.864 4.145) 5.796 7.589 ( 3.314 -3.314 9.642) 10.721 8.293 ( 12.785 -12.785 3.803) 18.477 9.687 ( 11.729 -11.729 -4.456) 17.176 10.205 ( 17.287 -17.287 -12.559) 27.485 11.156 ( 10.986 -10.986 28.562) 32.514 19.807 ( -11.666 11.666 -6.379) 17.689 21.535 ( -14.551 14.551 -13.981) 24.878 ======================= Grid point 298 (115/164) ======================= q-point: (-0.32 -0.18 0.18) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.84e-05 1.84e-05 2.98e-04 2.98e-04 5.98e-04 Number of triplets: 436 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.967 ( -0.000 -29.884 -17.704) 34.735 2.337 ( -0.000 -25.056 -25.346) 35.641 3.552 ( -0.000 -22.769 -58.443) 62.722 4.054 ( 0.000 -7.302 24.780) 25.833 4.439 ( 0.000 -20.737 25.004) 32.484 5.621 ( -0.000 -0.254 -9.393) 9.396 6.059 ( -0.000 -15.251 -5.582) 16.241 7.441 ( 0.000 3.055 6.738) 7.398 7.454 ( 0.000 -2.257 3.629) 4.274 7.712 ( 0.000 -1.464 8.163) 8.293 8.751 ( -0.000 -3.866 -3.520) 5.228 8.751 ( -0.000 -45.080 -1.217) 45.096 10.783 ( 0.000 -50.897 51.289) 72.257 20.396 ( -0.000 16.389 -15.824) 22.782 22.165 ( -0.000 31.369 -28.399) 42.314 ======================= Grid point 299 (116/164) ======================= q-point: ( 0.18 -0.18 0.18) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.84e-05 1.84e-05 2.98e-04 2.98e-04 5.98e-04 Number of triplets: 266 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 3.164 ( 0.000 35.404 -0.000) 35.404 3.322 ( 0.000 19.587 -0.000) 19.587 3.471 ( -0.000 -0.648 0.000) 0.648 4.869 ( 0.000 3.198 -0.000) 3.198 5.382 ( -0.000 -3.979 0.000) 3.979 6.032 ( -0.000 -7.231 0.000) 7.231 6.228 ( 0.000 4.881 -0.000) 4.881 7.684 ( 0.000 3.702 -0.000) 3.702 8.297 ( 0.000 12.672 -0.000) 12.672 8.477 ( 0.000 26.180 -0.000) 26.180 9.036 ( 0.000 5.563 -0.000) 5.563 11.426 ( 0.000 33.430 -0.000) 33.430 13.122 ( -0.000 -6.612 0.000) 6.612 19.849 ( -0.000 -5.549 0.000) 5.549 20.120 ( 0.000 7.677 -0.000) 7.677 ======================= Grid point 300 (117/164) ======================= q-point: ( 0.18 -0.18 0.25) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.84e-05 1.84e-05 2.98e-04 2.98e-04 5.98e-04 Number of triplets: 490 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 3.396 ( -2.327 -0.006 0.000) 2.327 3.657 ( 1.732 7.788 0.000) 7.979 3.834 ( -1.979 32.250 0.000) 32.311 5.064 ( 9.503 6.042 -0.000) 11.261 5.276 ( 2.591 -8.096 -0.000) 8.500 5.970 ( 8.263 -7.731 -0.000) 11.315 6.240 ( 1.098 -3.356 -0.000) 3.531 7.859 ( 9.856 1.677 -0.000) 9.998 8.431 ( -1.636 2.912 0.000) 3.340 8.901 ( -7.098 19.298 0.000) 20.562 9.242 ( 9.858 5.155 -0.000) 11.125 11.857 ( -9.374 17.799 0.000) 20.116 12.857 ( -9.764 -9.602 0.000) 13.694 19.722 ( -3.373 -3.720 0.000) 5.021 20.300 ( -1.814 11.786 0.000) 11.924 ======================= Grid point 301 (118/164) ======================= q-point: (-0.32 -0.18 0.25) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.84e-05 1.84e-05 2.98e-04 2.98e-04 5.98e-04 Number of triplets: 427 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.619 ( 19.267 -19.267 -22.825) 35.545 1.987 ( 26.937 -26.937 -20.770) 43.390 3.314 ( 7.931 -7.931 -65.712) 66.663 4.061 ( 7.747 -7.747 26.779) 28.934 4.147 ( 10.273 -10.273 23.178) 27.355 5.701 ( 3.313 -3.313 -8.152) 9.403 5.790 ( 9.016 -9.016 -10.477) 16.503 7.455 ( -0.897 0.897 9.034) 9.123 7.542 ( 6.375 -6.375 5.312) 10.464 7.733 ( -10.148 10.148 7.256) 16.082 8.173 ( 21.050 -21.050 -0.011) 29.769 8.795 ( 5.941 -5.941 -5.252) 9.908 10.084 ( 37.926 -37.926 47.173) 71.428 20.574 ( -9.700 9.700 -16.714) 21.623 22.560 ( -24.760 24.760 -18.798) 39.742 ======================= Grid point 303 (119/164) ======================= q-point: ( 0.18 -0.18 0.32) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.84e-05 1.84e-05 2.98e-04 2.98e-04 5.98e-04 Number of triplets: 490 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 3.378 ( 1.007 0.231 -0.000) 1.033 3.763 ( -0.994 3.032 0.000) 3.191 4.349 ( -5.185 25.348 0.000) 25.872 5.226 ( 8.397 -6.815 -0.000) 10.814 5.414 ( 11.464 4.389 -0.000) 12.275 6.010 ( 11.990 -9.397 -0.000) 15.233 6.218 ( 5.640 -2.446 -0.000) 6.148 8.014 ( 2.301 -3.524 -0.000) 4.209 8.451 ( 10.209 -4.608 -0.000) 11.201 8.942 ( -13.333 5.291 0.000) 14.345 9.568 ( 14.508 1.785 -0.000) 14.618 11.780 ( -17.374 2.751 0.000) 17.591 12.369 ( -16.518 -11.699 0.000) 20.241 19.564 ( -6.906 -1.452 0.000) 7.057 20.508 ( -4.429 14.658 0.000) 15.312 ======================= Grid point 304 (120/164) ======================= q-point: (-0.82 -0.18 0.39) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.84e-05 1.84e-05 2.98e-04 2.98e-04 5.98e-04 Number of triplets: 490 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 3.452 ( 2.987 2.626 -0.000) 3.977 3.770 ( -1.489 0.590 0.000) 1.601 4.657 ( -6.210 17.915 0.000) 18.961 5.323 ( 12.092 -5.831 -0.000) 13.424 5.573 ( 4.892 -4.597 -0.000) 6.713 6.056 ( 12.016 -10.122 -0.000) 15.711 6.503 ( 15.784 9.420 -0.000) 18.382 7.801 ( -4.933 -10.746 0.000) 11.824 8.577 ( -19.029 -8.314 0.000) 20.766 8.686 ( 19.725 -5.176 -0.000) 20.393 9.915 ( 18.668 0.054 -0.000) 18.668 11.363 ( -18.016 -5.683 0.000) 18.891 11.758 ( -18.446 -13.008 0.000) 22.571 19.400 ( -9.089 1.695 0.000) 9.246 20.693 ( -7.752 15.402 0.000) 17.243 ======================= Grid point 308 (121/164) ======================= q-point: (-0.82 -0.18 0.46) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.84e-05 1.84e-05 2.98e-04 2.98e-04 5.98e-04 Number of triplets: 490 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 3.569 ( 1.447 3.222 -0.000) 3.532 3.737 ( -0.940 -1.058 0.000) 1.415 4.843 ( -9.187 15.090 0.000) 17.667 5.410 ( 13.593 -11.814 -0.000) 18.009 5.535 ( 4.397 -6.317 -0.000) 7.697 6.083 ( 10.430 -9.741 -0.000) 14.271 7.136 ( 17.525 17.696 -0.000) 24.905 7.526 ( 0.880 -9.555 -0.000) 9.596 7.912 ( -18.501 -17.720 0.000) 25.618 8.938 ( 15.263 -7.138 -0.000) 16.849 10.310 ( 18.725 -0.850 -0.000) 18.744 10.962 ( -8.806 -3.741 0.000) 9.567 11.170 ( -13.516 -9.786 0.000) 16.687 19.290 ( -8.564 5.542 0.000) 10.201 20.801 ( -11.235 14.067 0.000) 18.003 ======================= Grid point 317 (122/164) ======================= q-point: ( 0.68 -0.18 -0.32) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.84e-05 1.84e-05 2.98e-04 2.98e-04 5.98e-04 Number of triplets: 406 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 3.326 ( 0.000 5.511 0.000) 5.511 3.579 ( 0.000 -3.490 0.000) 3.490 4.297 ( 0.000 -8.339 0.000) 8.339 5.707 ( -0.000 7.077 0.000) 7.077 5.893 ( 0.000 8.992 -0.000) 8.992 6.381 ( 0.000 0.126 -0.000) 0.126 6.972 ( -0.000 5.042 -0.000) 5.042 7.875 ( 0.000 -4.795 -0.000) 4.795 7.899 ( -0.000 -6.811 0.000) 6.811 9.592 ( 0.000 15.064 0.000) 15.064 10.193 ( 0.000 -6.986 -0.000) 6.986 10.787 ( 0.000 -0.938 -0.000) 0.938 11.208 ( -0.000 -14.841 0.000) 14.841 19.063 ( 0.000 -6.829 -0.000) 6.829 20.197 ( 0.000 -4.500 0.000) 4.500 ======================= Grid point 319 (123/164) ======================= q-point: ( 0.68 -0.18 -0.25) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.84e-05 1.84e-05 2.98e-04 2.98e-04 5.98e-04 Number of triplets: 429 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 3.444 ( -1.606 1.606 -4.842) 5.348 3.490 ( -0.382 0.382 8.923) 8.939 4.194 ( 4.549 -4.549 5.540) 8.490 5.773 ( -6.888 6.888 -0.235) 9.745 6.047 ( -3.359 3.359 -2.602) 5.416 6.305 ( 2.544 -2.544 0.428) 3.623 7.061 ( 4.236 -4.236 0.522) 6.013 7.799 ( -1.577 1.577 0.201) 2.240 7.832 ( -0.094 0.094 -2.634) 2.638 9.782 ( -5.812 5.812 -12.844) 15.249 10.054 ( 6.840 -6.840 12.694) 15.959 10.788 ( -5.290 5.290 5.598) 9.344 11.056 ( 7.511 -7.511 -6.635) 12.524 18.990 ( 3.479 -3.479 -0.909) 5.003 20.154 ( 2.799 -2.799 2.928) 4.923 ======================= Grid point 332 (124/164) ======================= q-point: (-0.55 -0.20 0.20) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.84e-05 1.84e-05 2.98e-04 2.98e-04 5.98e-04 Number of triplets: 420 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 3.208 ( -0.000 -0.341 -8.839) 8.846 3.619 ( -0.000 -10.319 -7.230) 12.600 4.391 ( 0.000 -17.406 9.569) 19.863 4.977 ( -0.000 -4.292 -15.753) 16.328 5.492 ( 0.000 8.093 -1.220) 8.184 5.702 ( 0.000 -7.975 2.978) 8.513 5.879 ( 0.000 6.949 3.800) 7.920 7.682 ( -0.000 -4.599 0.065) 4.599 7.902 ( 0.000 -20.479 12.180) 23.827 8.868 ( -0.000 -22.404 -6.889) 23.439 9.078 ( -0.000 -4.182 -0.672) 4.236 11.537 ( -0.000 -32.605 -1.498) 32.639 12.134 ( 0.000 -19.843 13.394) 23.940 19.809 ( -0.000 6.837 -4.506) 8.188 21.251 ( -0.000 18.937 -11.153) 21.978 ======================= Grid point 335 (125/164) ======================= q-point: (-0.55 -0.20 0.27) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.84e-05 1.84e-05 2.98e-04 2.98e-04 5.98e-04 Number of triplets: 784 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 3.211 ( 1.894 -2.013 -14.490) 14.751 3.407 ( 5.761 -14.431 -12.360) 19.855 4.168 ( 11.148 -15.501 17.087) 25.622 4.857 ( 1.745 -8.332 -17.286) 19.269 5.347 ( -1.571 -17.543 -2.924) 17.854 5.705 ( 3.545 2.247 -2.297) 4.785 6.148 ( 9.964 7.841 7.130) 14.547 7.493 ( -2.029 -13.183 9.149) 16.174 7.742 ( 13.625 -5.781 1.329) 14.861 8.273 ( -5.741 -28.350 -1.048) 28.944 9.110 ( 11.869 -4.238 -1.565) 12.700 10.740 ( -1.918 -41.437 -4.928) 41.773 11.593 ( -3.566 -28.532 21.629) 35.981 19.946 ( -5.601 12.044 -7.044) 15.035 21.595 ( -5.197 19.692 -13.613) 24.497 ======================= Grid point 336 (126/164) ======================= q-point: (-0.55 -0.20 0.34) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.84e-05 1.84e-05 2.98e-04 2.98e-04 5.98e-04 Number of triplets: 784 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 3.187 ( 10.361 -11.692 -21.450) 26.536 3.318 ( 5.869 -7.021 -13.428) 16.250 4.190 ( 17.820 -13.435 22.627) 31.782 4.728 ( 9.208 -15.340 -4.062) 18.347 4.977 ( 4.834 -17.242 -20.867) 27.497 5.769 ( -2.223 3.290 1.410) 4.214 6.569 ( 21.083 -0.391 0.659) 21.097 7.265 ( -2.045 -6.810 5.255) 8.841 7.627 ( -4.364 -19.151 9.277) 21.722 7.980 ( 17.556 -6.617 2.861) 18.978 9.362 ( 18.412 -4.098 -4.125) 19.309 9.960 ( 8.106 -36.428 -9.559) 38.524 10.988 ( 5.477 -27.141 29.350) 40.349 20.046 ( -11.420 14.282 -8.243) 20.059 21.804 ( -11.817 17.418 -14.258) 25.423 ======================= Grid point 360 (127/164) ======================= q-point: ( 0.21 -0.21 0.21) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.84e-05 1.84e-05 2.98e-04 2.98e-04 5.98e-04 Number of triplets: 290 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 3.425 ( -0.000 -3.291 0.000) 3.291 3.634 ( 0.000 11.271 -0.000) 11.271 3.855 ( 0.000 32.853 -0.000) 32.853 4.964 ( 0.000 6.409 -0.000) 6.409 5.248 ( -0.000 -9.238 0.000) 9.238 5.885 ( -0.000 -6.998 0.000) 6.998 6.229 ( -0.000 -3.640 0.000) 3.640 7.751 ( 0.000 2.636 -0.000) 2.636 8.453 ( 0.000 2.567 -0.000) 2.567 8.987 ( 0.000 22.247 -0.000) 22.247 9.127 ( 0.000 3.302 -0.000) 3.302 11.953 ( 0.000 18.300 -0.000) 18.300 12.958 ( -0.000 -9.744 0.000) 9.744 19.756 ( -0.000 -3.482 0.000) 3.482 20.319 ( 0.000 12.060 -0.000) 12.060 ======================= Grid point 361 (128/164) ======================= q-point: (-0.29 -0.21 0.21) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.84e-05 1.84e-05 2.98e-04 2.98e-04 5.98e-04 Number of triplets: 420 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.409 ( -0.000 -23.392 -23.147) 32.908 1.653 ( -0.000 -38.708 -22.584) 44.815 3.252 ( -0.000 -6.651 -71.011) 71.322 3.935 ( 0.000 -4.310 26.650) 26.997 4.071 ( 0.000 -15.609 25.192) 29.635 5.612 ( -0.000 -0.467 -11.044) 11.054 5.747 ( -0.000 -12.961 -9.557) 16.104 7.420 ( 0.000 -1.070 4.838) 4.955 7.475 ( 0.000 -1.860 8.511) 8.712 7.900 ( 0.000 18.292 14.863) 23.569 7.989 ( -0.000 -24.962 -4.263) 25.324 8.691 ( -0.000 -2.006 -4.214) 4.667 9.653 ( 0.000 -58.351 37.404) 69.310 20.674 ( -0.000 10.053 -17.271) 19.984 22.846 ( -0.000 32.391 -8.239) 33.423 ======================= Grid point 363 (129/164) ======================= q-point: ( 0.21 -0.21 0.29) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.84e-05 1.84e-05 2.98e-04 2.98e-04 5.98e-04 Number of triplets: 490 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 3.363 ( 0.511 -2.094 -0.000) 2.156 3.776 ( -0.346 3.350 0.000) 3.367 4.436 ( -3.248 26.772 0.000) 26.968 5.077 ( 5.818 -11.503 -0.000) 12.891 5.208 ( 7.952 7.998 -0.000) 11.278 5.822 ( 6.359 -6.702 -0.000) 9.239 6.140 ( 2.334 -5.849 -0.000) 6.297 7.873 ( 8.190 -0.482 -0.000) 8.205 8.384 ( -0.643 -7.439 -0.000) 7.466 9.139 ( -5.344 4.467 0.000) 6.965 9.345 ( 6.577 3.762 -0.000) 7.576 12.054 ( -9.500 1.678 0.000) 9.647 12.634 ( -9.281 -12.639 0.000) 15.680 19.675 ( -3.861 -0.794 0.000) 3.942 20.579 ( -2.463 15.754 0.000) 15.945 ======================= Grid point 364 (130/164) ======================= q-point: (-0.79 -0.21 0.36) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.84e-05 1.84e-05 2.98e-04 2.98e-04 5.98e-04 Number of triplets: 496 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 3.386 ( 3.199 0.787 -0.000) 3.295 3.791 ( -0.476 -0.361 0.000) 0.598 4.746 ( -2.165 10.289 0.000) 10.515 5.096 ( 9.824 -3.041 -0.000) 10.284 5.471 ( 5.359 0.874 -0.000) 5.430 5.839 ( 8.885 -7.391 -0.000) 11.557 6.212 ( 12.229 2.367 -0.000) 12.456 7.883 ( -2.045 -9.990 -0.000) 10.197 8.317 ( 15.187 -7.515 -0.000) 16.944 8.919 ( -14.390 -7.762 0.000) 16.350 9.563 ( 15.574 -2.027 -0.000) 15.705 11.697 ( -14.477 -10.835 0.000) 18.083 12.101 ( -14.951 -15.357 0.000) 21.433 19.572 ( -7.660 2.395 0.000) 8.025 20.833 ( -5.987 17.395 0.000) 18.397 ======================= Grid point 368 (131/164) ======================= q-point: (-0.79 -0.21 0.43) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.84e-05 1.84e-05 2.98e-04 2.98e-04 5.98e-04 Number of triplets: 490 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 3.504 ( 4.361 2.481 -0.000) 5.017 3.755 ( -0.533 -2.035 -0.000) 2.104 4.904 ( 6.781 2.704 -0.000) 7.300 5.200 ( 3.708 -2.711 -0.000) 4.593 5.471 ( 2.001 -5.015 -0.000) 5.400 5.861 ( 10.380 -10.003 -0.000) 14.415 6.729 ( 21.509 12.312 -0.000) 24.783 7.550 ( -2.789 -13.131 -0.000) 13.424 8.297 ( -18.425 -19.048 0.000) 26.501 8.579 ( 19.680 -5.476 -0.000) 20.427 9.906 ( 20.612 -0.856 -0.000) 20.630 11.158 ( -10.193 -14.338 0.000) 17.592 11.460 ( -14.631 -16.658 0.000) 22.171 19.478 ( -9.728 6.052 0.000) 11.456 21.018 ( -10.116 16.700 0.000) 19.525 ======================= Grid point 370 (132/164) ======================= q-point: ( 0.21 0.79 -0.50) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.84e-05 1.84e-05 2.98e-04 2.98e-04 5.98e-04 Number of triplets: 269 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 3.602 ( 0.630 -0.630 -0.000) 0.891 3.708 ( 1.156 -1.156 -0.000) 1.636 5.107 ( 17.006 -17.006 -0.000) 24.051 5.113 ( -10.607 10.607 0.000) 15.001 5.432 ( 3.758 -3.758 -0.000) 5.314 5.860 ( 12.499 -12.499 -0.000) 17.676 7.372 ( 5.086 -5.086 -0.000) 7.193 7.461 ( 8.780 -8.780 -0.000) 12.417 7.525 ( -2.593 2.593 0.000) 3.667 8.752 ( 11.847 -11.847 -0.000) 16.754 10.199 ( 11.239 -11.239 -0.000) 15.895 10.875 ( 4.238 -4.238 -0.000) 5.993 11.043 ( 1.545 -1.545 -0.000) 2.185 19.439 ( -9.025 9.025 0.000) 12.763 21.086 ( -14.015 14.015 0.000) 19.820 ======================= Grid point 379 (133/164) ======================= q-point: ( 0.71 -0.21 -0.29) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.84e-05 1.84e-05 2.98e-04 2.98e-04 5.98e-04 Number of triplets: 406 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 3.438 ( 0.000 5.006 0.000) 5.006 3.519 ( 0.000 -2.218 0.000) 2.218 4.144 ( 0.000 -6.347 0.000) 6.347 5.870 ( -0.000 9.118 0.000) 9.118 6.049 ( 0.000 5.992 -0.000) 5.992 6.285 ( -0.000 -8.543 -0.000) 8.543 7.005 ( -0.000 -0.812 -0.000) 0.812 7.828 ( 0.000 -0.417 -0.000) 0.417 7.831 ( -0.000 -0.834 0.000) 0.834 9.823 ( 0.000 7.691 0.000) 7.691 9.996 ( -0.000 -8.961 -0.000) 8.961 10.850 ( 0.000 4.090 -0.000) 4.090 10.975 ( -0.000 -7.890 0.000) 7.890 18.954 ( 0.000 -3.820 -0.000) 3.820 20.126 ( 0.000 -2.493 0.000) 2.493 ======================= Grid point 396 (134/164) ======================= q-point: (-0.52 -0.23 0.23) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.84e-05 1.84e-05 2.98e-04 2.98e-04 5.98e-04 Number of triplets: 420 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 3.200 ( -0.000 -0.841 -13.105) 13.132 3.334 ( -0.000 -18.248 -14.161) 23.098 4.053 ( 0.000 -15.600 17.499) 23.443 4.837 ( -0.000 -9.733 -13.491) 16.635 5.388 ( -0.000 -21.246 -8.501) 22.884 5.631 ( -0.000 5.629 -2.207) 6.046 6.063 ( 0.000 8.310 9.252) 12.436 7.533 ( 0.000 -14.626 9.698) 17.549 7.580 ( -0.000 -5.336 0.524) 5.362 8.333 ( -0.000 -29.435 -1.217) 29.460 8.985 ( -0.000 -4.896 -1.155) 5.030 10.760 ( -0.000 -43.808 -4.085) 43.998 11.630 ( 0.000 -30.391 21.320) 37.124 20.004 ( -0.000 12.694 -7.475) 14.731 21.648 ( -0.000 20.393 -13.641) 24.535 ======================= Grid point 397 (135/164) ======================= q-point: (-0.52 -0.23 0.30) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.84e-05 1.84e-05 2.98e-04 2.98e-04 5.98e-04 Number of triplets: 784 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.988 ( 8.608 -20.779 -20.669) 30.546 3.196 ( 5.166 -6.568 -16.767) 18.734 3.887 ( 11.052 -12.206 22.762) 28.094 4.557 ( 6.156 -25.429 12.108) 28.829 4.959 ( -0.979 -14.187 -37.732) 40.323 5.764 ( 2.652 2.834 -2.503) 4.618 6.252 ( 9.263 1.346 7.253) 11.842 7.306 ( -2.081 -5.491 5.817) 8.265 7.640 ( 13.719 -5.079 1.555) 14.711 7.714 ( -2.843 -24.553 8.996) 26.303 9.029 ( 13.046 -3.825 -2.441) 13.813 9.845 ( 3.643 -46.196 -6.314) 46.767 10.925 ( 1.402 -37.303 27.126) 46.145 20.240 ( -7.187 16.746 -9.466) 20.535 21.996 ( -6.870 20.013 -13.577) 25.141 ======================= Grid point 400 (136/164) ======================= q-point: (-0.52 -0.23 0.38) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.84e-05 1.84e-05 2.98e-04 2.98e-04 5.98e-04 Number of triplets: 420 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.870 ( 17.704 -17.704 -24.283) 34.879 3.172 ( 9.301 -9.301 -17.880) 22.198 3.934 ( 12.640 -12.640 26.601) 32.050 4.258 ( 23.093 -23.093 17.421) 37.014 4.822 ( 2.924 -2.924 -45.759) 45.946 5.821 ( -1.563 1.563 1.005) 2.428 6.409 ( 13.837 -13.837 -3.815) 19.937 7.192 ( -0.267 0.267 6.811) 6.822 7.399 ( 4.779 -4.779 16.835) 18.141 7.808 ( 10.890 -10.890 3.287) 15.748 9.234 ( 10.404 -10.404 -4.120) 15.280 9.296 ( 26.392 -26.392 -10.066) 38.658 10.465 ( 22.847 -22.847 31.721) 45.279 20.344 ( -14.491 14.491 -10.050) 22.825 22.136 ( -15.131 15.131 -12.756) 24.912 ======================= Grid point 423 (137/164) ======================= q-point: (-0.25 -0.25 0.25) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.84e-05 1.84e-05 2.98e-04 2.98e-04 5.98e-04 Number of triplets: 164 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.144 ( -0.000 -0.000 -27.639) 27.639 1.144 ( -0.000 -0.000 -27.639) 27.639 3.205 ( -0.000 -0.000 -76.626) 76.626 3.890 ( 0.000 0.000 27.239) 27.239 3.890 ( 0.000 0.000 27.239) 27.239 5.607 ( -0.000 -0.000 -11.606) 11.606 5.607 ( -0.000 -0.000 -11.606) 11.606 7.410 ( 0.000 0.000 5.287) 5.287 7.410 ( 0.000 0.000 5.287) 5.287 7.713 ( 0.000 0.000 4.529) 4.529 8.485 ( 0.000 0.000 37.211) 37.211 8.671 ( -0.000 -0.000 -4.472) 4.472 8.671 ( -0.000 -0.000 -4.472) 4.472 20.777 ( -0.000 -0.000 -17.950) 17.950 23.227 ( 0.000 0.000 10.231) 10.231 ======================= Grid point 424 (138/164) ======================= q-point: ( 0.25 -0.25 0.25) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.84e-05 1.84e-05 2.98e-04 2.98e-04 5.98e-04 Number of triplets: 266 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 3.358 ( -0.000 -3.057 0.000) 3.057 3.779 ( 0.000 3.440 -0.000) 3.440 4.470 ( 0.000 27.735 -0.000) 27.735 5.014 ( -0.000 -13.914 0.000) 13.914 5.124 ( 0.000 9.198 -0.000) 9.198 5.758 ( -0.000 -5.552 0.000) 5.552 6.118 ( -0.000 -6.830 0.000) 6.830 7.781 ( 0.000 0.201 -0.000) 0.201 8.397 ( -0.000 -8.044 0.000) 8.044 9.165 ( 0.000 0.508 -0.000) 0.508 9.304 ( 0.000 8.131 -0.000) 8.131 12.151 ( 0.000 1.318 -0.000) 1.318 12.729 ( -0.000 -13.008 0.000) 13.008 19.714 ( -0.000 -0.526 0.000) 0.526 20.604 ( 0.000 16.123 -0.000) 16.123 ======================= Grid point 425 (139/164) ======================= q-point: (-0.75 -0.25 0.32) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.84e-05 1.84e-05 2.98e-04 2.98e-04 5.98e-04 Number of triplets: 490 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 3.333 ( 1.928 -0.666 -0.000) 2.040 3.792 ( 0.218 -1.551 -0.000) 1.566 4.732 ( 2.995 -10.446 -0.000) 10.867 4.964 ( 2.993 12.320 0.000) 12.678 5.367 ( 4.378 7.197 -0.000) 8.424 5.710 ( 3.948 -3.966 -0.000) 5.596 6.030 ( 5.775 -4.478 -0.000) 7.307 7.833 ( 5.982 -3.806 -0.000) 7.090 8.149 ( 1.985 -14.998 -0.000) 15.129 9.129 ( -5.414 -5.575 0.000) 7.771 9.325 ( 6.711 -5.501 -0.000) 8.678 11.927 ( -7.984 -14.171 0.000) 16.265 12.339 ( -8.356 -17.005 0.000) 18.947 19.696 ( -4.393 3.110 0.000) 5.383 20.927 ( -3.268 18.661 0.000) 18.945 ======================= Grid point 429 (140/164) ======================= q-point: (-0.75 -0.25 0.39) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.84e-05 1.84e-05 2.98e-04 2.98e-04 5.98e-04 Number of triplets: 490 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 3.412 ( 4.410 1.715 -0.000) 4.731 3.751 ( 0.975 -3.442 -0.000) 3.577 4.643 ( 15.001 -14.912 -0.000) 21.152 5.188 ( 0.940 5.508 0.000) 5.588 5.453 ( -0.188 -2.065 -0.000) 2.074 5.712 ( 3.865 -5.152 -0.000) 6.441 6.310 ( 19.290 6.679 -0.000) 20.414 7.617 ( -3.465 -15.179 -0.000) 15.570 8.181 ( 18.782 -5.851 -0.000) 19.672 8.627 ( -13.944 -20.926 0.000) 25.146 9.510 ( 17.962 -2.739 -0.000) 18.170 11.353 ( -8.757 -22.930 0.000) 24.545 11.735 ( -12.143 -21.266 0.000) 24.489 19.666 ( -8.562 7.034 0.000) 11.081 21.200 ( -7.702 18.800 0.000) 20.317 ======================= Grid point 431 (141/164) ======================= q-point: (-0.75 -0.25 0.46) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.84e-05 1.84e-05 2.98e-04 2.98e-04 5.98e-04 Number of triplets: 490 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 3.541 ( 4.557 0.821 -0.000) 4.631 3.695 ( 0.797 -3.686 -0.000) 3.771 4.710 ( 21.339 -17.112 -0.000) 27.353 5.256 ( -0.425 1.561 0.000) 1.617 5.388 ( 0.537 -2.930 -0.000) 2.978 5.638 ( 6.146 -10.505 -0.000) 12.171 6.967 ( 26.344 10.271 -0.000) 28.276 7.322 ( 0.260 -8.473 -0.000) 8.477 7.841 ( -15.319 -24.839 0.000) 29.184 8.453 ( 17.609 -7.577 -0.000) 19.169 9.872 ( 19.865 -3.224 -0.000) 20.125 10.810 ( 1.986 -19.339 -0.000) 19.441 11.100 ( -5.966 -18.286 0.000) 19.234 19.642 ( -10.833 10.158 0.000) 14.851 21.356 ( -12.523 16.581 0.000) 20.779 ======================= Grid point 444 (142/164) ======================= q-point: ( 0.75 -0.25 -0.25) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.84e-05 1.84e-05 2.98e-04 2.98e-04 5.98e-04 Number of triplets: 124 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 3.496 ( 0.000 0.000 -8.571) 8.571 3.496 ( -0.000 -0.000 8.571) 8.571 4.072 ( -0.000 -0.000 0.000) 0.000 6.041 ( 0.000 0.000 -0.000) 0.000 6.113 ( -0.000 -0.000 -1.538) 1.538 6.113 ( 0.000 0.000 1.538) 1.538 6.988 ( -0.000 -0.000 -0.000) 0.000 7.829 ( 0.000 0.000 -0.106) 0.106 7.829 ( -0.000 -0.000 0.106) 0.106 9.900 ( 0.000 0.000 -13.344) 13.344 9.900 ( 0.000 0.000 13.344) 13.344 10.896 ( 0.000 0.000 -5.351) 5.351 10.896 ( -0.000 -0.000 5.351) 5.351 18.915 ( -0.000 -0.000 -0.000) 0.000 20.100 ( 0.000 0.000 0.000) 0.000 ======================= Grid point 460 (143/164) ======================= q-point: (-0.48 -0.27 0.27) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.84e-05 1.84e-05 2.98e-04 2.98e-04 5.98e-04 Number of triplets: 420 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.890 ( -0.000 -25.178 -18.366) 31.165 3.140 ( -0.000 -6.585 -19.397) 20.485 3.773 ( 0.000 -12.231 22.300) 25.434 4.495 ( 0.000 -27.147 15.332) 31.177 4.974 ( -0.000 -14.933 -42.395) 44.948 5.719 ( -0.000 3.199 -3.517) 4.755 6.172 ( 0.000 1.789 10.409) 10.562 7.340 ( 0.000 -4.933 5.765) 7.587 7.476 ( 0.000 -4.836 1.362) 5.024 7.748 ( 0.000 -26.485 8.987) 27.968 8.889 ( -0.000 -4.437 -1.719) 4.758 9.809 ( -0.000 -49.492 -5.240) 49.768 10.913 ( 0.000 -40.409 26.008) 48.055 20.315 ( -0.000 17.764 -9.903) 20.338 22.068 ( -0.000 21.131 -13.085) 24.855 ======================= Grid point 463 (144/164) ======================= q-point: (-0.48 -0.27 0.34) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.84e-05 1.84e-05 2.98e-04 2.98e-04 5.98e-04 Number of triplets: 784 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.526 ( 14.921 -23.523 -22.305) 35.686 2.952 ( 10.587 -20.203 -22.681) 32.167 3.676 ( 11.031 -8.808 24.525) 28.298 3.956 ( 7.631 -27.761 23.826) 37.371 4.790 ( 0.686 -5.039 -53.160) 53.403 5.810 ( 2.806 1.685 -2.476) 4.104 6.166 ( 7.484 -9.714 -0.163) 12.263 7.242 ( -3.462 -1.398 9.941) 10.619 7.360 ( 0.157 -8.333 17.817) 19.670 7.556 ( 12.533 -4.342 2.810) 13.558 8.890 ( 11.312 -27.585 -6.814) 30.583 9.008 ( 12.867 -17.330 -2.736) 21.758 10.131 ( 9.972 -39.821 27.114) 49.196 20.592 ( -9.290 17.268 -11.308) 22.635 22.391 ( -9.483 18.740 -9.311) 22.974 ======================= Grid point 488 (145/164) ======================= q-point: (-0.71 -0.29 0.29) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.84e-05 1.84e-05 2.98e-04 2.98e-04 5.98e-04 Number of triplets: 290 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 3.313 ( -0.000 -1.234 0.000) 1.234 3.788 ( -0.000 -2.109 0.000) 2.109 4.690 ( -0.000 -18.298 0.000) 18.298 4.941 ( 0.000 17.777 -0.000) 17.777 5.319 ( 0.000 9.770 -0.000) 9.770 5.672 ( -0.000 -2.356 0.000) 2.356 5.974 ( -0.000 -7.094 0.000) 7.094 7.757 ( -0.000 -2.583 0.000) 2.583 8.142 ( -0.000 -16.739 0.000) 16.739 9.148 ( -0.000 -2.127 0.000) 2.127 9.291 ( -0.000 -9.452 0.000) 9.452 12.008 ( -0.000 -15.323 0.000) 15.323 12.425 ( -0.000 -17.597 0.000) 17.597 19.742 ( 0.000 3.409 -0.000) 3.409 20.961 ( 0.000 19.097 -0.000) 19.097 ======================= Grid point 492 (146/164) ======================= q-point: (-0.71 -0.29 0.36) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.84e-05 1.84e-05 2.98e-04 2.98e-04 5.98e-04 Number of triplets: 490 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 3.339 ( 2.657 1.220 -0.000) 2.923 3.724 ( 1.383 -4.936 -0.000) 5.126 4.381 ( 9.878 -20.782 -0.000) 23.010 5.144 ( 2.580 0.326 -0.000) 2.600 5.476 ( -1.874 3.275 0.000) 3.774 5.688 ( -0.409 2.097 0.000) 2.137 5.982 ( 12.536 -0.020 -0.000) 12.536 7.674 ( -1.759 -13.628 -0.000) 13.741 7.868 ( 11.211 -9.753 -0.000) 14.860 8.849 ( -8.040 -22.424 0.000) 23.821 9.211 ( 11.167 -4.690 -0.000) 12.112 11.495 ( -4.988 -28.374 -0.000) 28.809 11.930 ( -6.862 -24.079 -0.000) 25.038 19.807 ( -5.043 8.009 0.000) 9.464 21.321 ( -4.181 20.185 0.000) 20.614 ======================= Grid point 494 (147/164) ======================= q-point: (-0.71 -0.29 0.43) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.84e-05 1.84e-05 2.98e-04 2.98e-04 5.98e-04 Number of triplets: 496 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 3.446 ( 4.467 1.312 -0.000) 4.655 3.661 ( 2.569 -5.239 -0.000) 5.835 4.275 ( 20.804 -20.777 -0.000) 29.402 5.120 ( 10.038 -14.043 -0.000) 17.262 5.412 ( -2.903 -1.578 0.000) 3.304 5.657 ( -4.699 0.014 0.000) 4.699 6.452 ( 24.107 6.711 -0.000) 25.023 7.342 ( -1.809 -10.630 -0.000) 10.783 8.071 ( 19.185 -5.403 -0.000) 19.931 8.109 ( -11.109 -29.297 0.000) 31.332 9.460 ( 19.700 -2.313 -0.000) 19.835 10.793 ( -0.085 -31.968 -0.000) 31.968 11.239 ( -7.058 -27.754 -0.000) 28.637 19.857 ( -9.956 11.839 0.000) 15.469 21.580 ( -9.543 18.766 0.000) 21.053 ======================= Grid point 498 (148/164) ======================= q-point: ( 0.29 0.71 -0.50) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.84e-05 1.84e-05 2.98e-04 2.98e-04 5.98e-04 Number of triplets: 266 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 3.521 ( 2.884 -2.884 -0.000) 4.079 3.624 ( 3.149 -3.149 -0.000) 4.453 4.305 ( 22.538 -22.538 -0.000) 31.874 5.053 ( 19.073 -19.073 -0.000) 26.973 5.361 ( -0.300 0.300 0.000) 0.424 5.588 ( -3.853 3.853 0.000) 5.449 7.007 ( 13.361 -13.361 -0.000) 18.895 7.219 ( 2.190 -2.190 -0.000) 3.097 7.452 ( 6.084 -6.084 -0.000) 8.604 8.254 ( 12.527 -12.527 -0.000) 17.716 9.732 ( 11.701 -11.701 -0.000) 16.548 10.419 ( 18.444 -18.444 -0.000) 26.083 10.780 ( 11.864 -11.864 -0.000) 16.778 19.877 ( -12.741 12.741 0.000) 18.018 21.676 ( -14.915 14.915 0.000) 21.093 ======================= Grid point 526 (149/164) ======================= q-point: (-0.45 -0.30 0.30) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.84e-05 1.84e-05 2.98e-04 2.98e-04 5.98e-04 Number of triplets: 420 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.356 ( -0.000 -26.697 -19.919) 33.309 2.833 ( -0.000 -26.751 -25.048) 36.648 3.559 ( 0.000 -9.017 23.461) 25.134 3.886 ( 0.000 -26.919 25.683) 37.206 4.785 ( -0.000 -5.988 -56.725) 57.040 5.764 ( -0.000 1.399 -4.807) 5.006 6.104 ( 0.000 -8.624 3.152) 9.182 7.294 ( 0.000 -1.079 11.617) 11.667 7.373 ( 0.000 -8.316 17.606) 19.471 7.391 ( 0.000 -3.523 2.366) 4.243 8.811 ( -0.000 -3.184 -2.259) 3.904 8.828 ( -0.000 -45.904 -4.660) 46.140 10.038 ( 0.000 -45.075 23.780) 50.963 20.690 ( -0.000 18.370 -11.832) 21.851 22.491 ( -0.000 20.479 -7.290) 21.738 ======================= Grid point 527 (150/164) ======================= q-point: (-0.45 -0.30 0.38) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.84e-05 1.84e-05 2.98e-04 2.98e-04 5.98e-04 Number of triplets: 420 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.093 ( 18.176 -18.176 -22.970) 34.473 2.421 ( 26.804 -26.804 -22.131) 43.895 3.528 ( 7.566 -7.566 24.911) 27.112 3.565 ( 9.891 -9.891 23.621) 27.452 4.721 ( 2.042 -2.042 -61.370) 61.438 5.823 ( 1.168 -1.168 -3.304) 3.694 5.951 ( 8.135 -8.135 -5.454) 12.732 7.262 ( -2.656 2.656 34.742) 34.945 7.307 ( -1.036 1.036 5.203) 5.406 7.451 ( 6.414 -6.414 3.369) 9.676 8.265 ( 21.444 -21.444 -5.213) 30.771 8.883 ( 6.515 -6.515 -3.255) 9.772 9.428 ( 26.085 -26.085 19.739) 41.839 20.889 ( -11.064 11.064 -12.990) 20.337 22.720 ( -12.770 12.770 -1.245) 18.102 ======================= Grid point 554 (151/164) ======================= q-point: (-0.68 -0.32 0.32) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.84e-05 1.84e-05 2.98e-04 2.98e-04 5.98e-04 Number of triplets: 266 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 3.311 ( 0.000 1.056 -0.000) 1.056 3.708 ( -0.000 -5.614 0.000) 5.614 4.278 ( -0.000 -22.618 0.000) 22.618 5.114 ( -0.000 -1.799 0.000) 1.799 5.505 ( 0.000 8.450 -0.000) 8.450 5.696 ( 0.000 4.571 -0.000) 4.571 5.844 ( -0.000 -5.572 0.000) 5.572 7.682 ( -0.000 -4.735 0.000) 4.735 7.761 ( -0.000 -19.652 0.000) 19.652 8.941 ( -0.000 -24.527 0.000) 24.527 9.085 ( -0.000 -3.962 0.000) 3.962 11.546 ( -0.000 -30.230 0.000) 30.230 12.001 ( -0.000 -25.032 0.000) 25.032 19.859 ( 0.000 8.418 -0.000) 8.418 21.363 ( 0.000 20.673 -0.000) 20.673 ======================= Grid point 556 (152/164) ======================= q-point: (-0.68 -0.32 0.39) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.84e-05 1.84e-05 2.98e-04 2.98e-04 5.98e-04 Number of triplets: 490 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 3.373 ( 2.554 1.866 -0.000) 3.163 3.602 ( 2.716 -6.881 -0.000) 7.397 3.920 ( 13.255 -24.785 -0.000) 28.107 4.948 ( 6.246 -19.348 -0.000) 20.331 5.508 ( -6.765 0.610 0.000) 6.793 5.745 ( -3.366 1.899 0.000) 3.865 6.020 ( 18.296 3.201 -0.000) 18.574 7.384 ( -2.283 -11.799 -0.000) 12.018 7.729 ( 13.589 -5.622 -0.000) 14.706 8.282 ( -5.960 -32.370 -0.000) 32.914 9.126 ( 12.342 -3.869 -0.000) 12.935 10.803 ( -0.587 -39.722 -0.000) 39.726 11.359 ( -4.408 -32.594 -0.000) 32.891 20.023 ( -6.032 13.435 0.000) 14.727 21.731 ( -5.202 20.292 0.000) 20.948 ======================= Grid point 560 (153/164) ======================= q-point: (-0.68 -0.32 0.46) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.84e-05 1.84e-05 2.98e-04 2.98e-04 5.98e-04 Number of triplets: 490 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 3.449 ( 3.582 -1.373 -0.000) 3.836 3.552 ( 4.317 -5.247 -0.000) 6.795 3.825 ( 24.096 -23.622 -0.000) 33.744 4.660 ( 17.781 -29.412 -0.000) 34.369 5.404 ( -4.063 1.037 0.000) 4.193 5.679 ( -4.314 1.478 0.000) 4.560 6.549 ( 25.359 1.815 -0.000) 25.424 7.211 ( -0.913 -2.796 0.000) 2.941 7.508 ( -5.618 -28.380 -0.000) 28.930 7.951 ( 16.932 -6.967 -0.000) 18.309 9.406 ( 18.997 -3.529 -0.000) 19.322 10.104 ( 12.276 -35.180 -0.000) 37.260 10.644 ( 2.474 -30.149 -0.000) 30.250 20.135 ( -12.216 15.351 0.000) 19.618 21.945 ( -11.518 17.133 0.000) 20.644 ======================= Grid point 591 (154/164) ======================= q-point: (-0.41 -0.34 0.34) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.84e-05 1.84e-05 2.98e-04 2.98e-04 5.98e-04 Number of triplets: 420 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.875 ( -0.000 -19.180 -21.707) 28.967 2.122 ( -0.000 -37.351 -22.968) 43.848 3.416 ( 0.000 -5.008 23.561) 24.087 3.499 ( 0.000 -12.744 24.245) 27.390 4.701 ( -0.000 -2.476 -65.077) 65.124 5.781 ( -0.000 0.424 -5.725) 5.741 5.892 ( -0.000 -9.783 -4.298) 10.685 7.295 ( 0.000 1.668 30.851) 30.896 7.336 ( 0.000 -1.828 3.165) 3.655 7.358 ( 0.000 2.336 13.449) 13.651 8.071 ( -0.000 -25.440 -1.906) 25.511 8.763 ( -0.000 -1.613 -2.642) 3.096 9.183 ( 0.000 -36.876 11.689) 38.685 21.005 ( -0.000 11.711 -13.865) 18.149 22.857 ( 0.000 14.485 3.458) 14.892 ======================= Grid point 619 (155/164) ======================= q-point: (-0.64 -0.36 0.36) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.84e-05 1.84e-05 2.98e-04 2.98e-04 5.98e-04 Number of triplets: 290 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 3.347 ( 0.000 2.153 -0.000) 2.153 3.572 ( -0.000 -7.697 0.000) 7.697 3.781 ( -0.000 -26.588 0.000) 26.588 4.884 ( -0.000 -20.728 0.000) 20.728 5.653 ( 0.000 6.223 -0.000) 6.223 5.758 ( -0.000 -2.759 0.000) 2.759 5.780 ( 0.000 2.102 -0.000) 2.102 7.420 ( -0.000 -12.607 0.000) 12.607 7.574 ( -0.000 -5.678 0.000) 5.678 8.344 ( -0.000 -33.629 0.000) 33.629 8.997 ( -0.000 -4.619 0.000) 4.619 10.810 ( -0.000 -42.284 0.000) 42.284 11.405 ( -0.000 -34.120 0.000) 34.120 20.085 ( 0.000 14.101 -0.000) 14.101 21.784 ( 0.000 20.849 -0.000) 20.849 ======================= Grid point 623 (156/164) ======================= q-point: (-0.64 -0.36 0.43) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.84e-05 1.84e-05 2.98e-04 2.98e-04 5.98e-04 Number of triplets: 490 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 3.393 ( 1.841 -0.703 -0.000) 1.971 3.395 ( 16.752 -26.919 -0.000) 31.706 3.458 ( 4.381 -6.997 -0.000) 8.256 4.379 ( 9.628 -36.215 -0.000) 37.473 5.528 ( -8.357 1.827 0.000) 8.555 5.748 ( -2.404 -1.087 0.000) 2.638 6.084 ( 20.058 2.604 -0.000) 20.227 7.242 ( -2.042 -2.805 0.000) 3.469 7.603 ( -3.455 -33.518 -0.000) 33.695 7.624 ( 13.920 -4.927 -0.000) 14.766 9.055 ( 13.883 -3.187 -0.000) 14.244 9.928 ( 5.424 -45.998 -0.000) 46.317 10.634 ( -0.509 -38.675 -0.000) 38.678 20.341 ( -7.631 17.814 0.000) 19.380 22.128 ( -6.361 18.802 0.000) 19.849 ======================= Grid point 625 (157/164) ======================= q-point: ( 0.36 0.64 -0.50) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.84e-05 1.84e-05 2.98e-04 2.98e-04 5.98e-04 Number of triplets: 269 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 3.334 ( 24.890 -24.890 -0.000) 35.200 3.394 ( 3.567 -3.567 -0.000) 5.045 3.447 ( 5.606 -5.606 -0.000) 7.928 4.037 ( 29.786 -29.786 -0.000) 42.124 5.460 ( -4.649 4.649 0.000) 6.575 5.705 ( -1.015 1.015 0.000) 1.436 6.448 ( 13.373 -13.373 -0.000) 18.912 7.086 ( 10.897 -10.897 -0.000) 15.411 7.199 ( -0.918 0.918 0.000) 1.298 7.774 ( 10.873 -10.873 -0.000) 15.376 9.277 ( 10.585 -10.585 -0.000) 14.969 9.444 ( 28.488 -28.488 -0.000) 40.288 10.105 ( 20.768 -20.768 -0.000) 29.371 20.451 ( -15.295 15.295 0.000) 21.631 22.257 ( -13.511 13.511 0.000) 19.108 ======================= Grid point 659 (158/164) ======================= q-point: (-0.37 -0.38 0.38) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.84e-05 1.84e-05 2.98e-04 2.98e-04 5.98e-04 Number of triplets: 128 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.666 ( -0.000 -0.000 -23.038) 23.038 1.666 ( -0.000 -0.000 -23.038) 23.038 3.364 ( 0.000 0.000 23.539) 23.539 3.364 ( 0.000 0.000 23.539) 23.539 4.678 ( -0.000 -0.000 -68.706) 68.706 5.785 ( -0.000 -0.000 -6.052) 6.052 5.785 ( -0.000 -0.000 -6.052) 6.052 7.318 ( 0.000 0.000 3.465) 3.465 7.318 ( 0.000 0.000 3.465) 3.465 7.363 ( 0.000 0.000 40.125) 40.125 7.871 ( 0.000 0.000 12.285) 12.285 8.746 ( -0.000 -0.000 -2.780) 2.780 8.746 ( -0.000 -0.000 -2.780) 2.780 21.127 ( -0.000 -0.000 -14.987) 14.987 23.014 ( 0.000 0.000 9.757) 9.757 ======================= Grid point 688 (159/164) ======================= q-point: (-0.61 -0.39 0.39) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.84e-05 1.84e-05 2.98e-04 2.98e-04 5.98e-04 Number of triplets: 266 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 3.216 ( -0.000 -29.093 0.000) 29.093 3.376 ( 0.000 0.014 -0.000) 0.014 3.407 ( -0.000 -8.401 0.000) 8.401 4.282 ( -0.000 -38.518 0.000) 38.518 5.739 ( 0.000 0.962 -0.000) 0.962 5.755 ( 0.000 3.882 -0.000) 3.882 5.773 ( -0.000 -2.048 0.000) 2.048 7.276 ( -0.000 -2.357 0.000) 2.357 7.462 ( -0.000 -5.341 0.000) 5.341 7.639 ( -0.000 -34.876 0.000) 34.876 8.907 ( -0.000 -4.143 0.000) 4.143 9.875 ( -0.000 -49.408 0.000) 49.408 10.641 ( -0.000 -40.972 0.000) 40.972 20.421 ( 0.000 18.850 -0.000) 18.850 22.193 ( 0.000 19.437 -0.000) 19.437 ======================= Grid point 690 (160/164) ======================= q-point: (-0.61 -0.39 0.46) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.84e-05 1.84e-05 2.98e-04 2.98e-04 5.98e-04 Number of triplets: 490 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.859 ( 20.157 -25.564 -0.000) 32.555 3.308 ( 5.186 -5.975 -0.000) 7.912 3.348 ( 2.757 -5.510 -0.000) 6.162 3.554 ( 16.738 -43.538 -0.000) 46.645 5.592 ( -8.440 4.583 0.000) 9.604 5.720 ( -0.504 -1.416 0.000) 1.503 6.104 ( 17.374 -1.355 -0.000) 17.427 7.005 ( 0.325 -23.852 -0.000) 23.854 7.231 ( -2.187 0.807 0.000) 2.331 7.528 ( 12.245 -4.815 -0.000) 13.157 8.997 ( 14.200 -2.760 -0.000) 14.466 9.015 ( 13.631 -42.523 -0.000) 44.654 9.852 ( 5.818 -37.239 -0.000) 37.691 20.714 ( -9.845 18.254 0.000) 20.740 22.473 ( -7.604 15.119 0.000) 16.924 ======================= Grid point 755 (161/164) ======================= q-point: (-0.57 -0.43 0.43) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.84e-05 1.84e-05 2.98e-04 2.98e-04 5.98e-04 Number of triplets: 290 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.634 ( -0.000 -27.809 0.000) 27.809 3.245 ( -0.000 -7.369 0.000) 7.369 3.323 ( -0.000 -5.526 0.000) 5.526 3.385 ( -0.000 -48.648 0.000) 48.648 5.725 ( -0.000 -2.281 0.000) 2.281 5.791 ( 0.000 3.679 -0.000) 3.679 5.813 ( 0.000 1.987 -0.000) 1.987 7.008 ( -0.000 -25.929 0.000) 25.929 7.277 ( 0.000 1.318 -0.000) 1.318 7.366 ( -0.000 -4.025 0.000) 4.025 8.835 ( -0.000 -2.940 0.000) 2.940 8.882 ( -0.000 -47.070 0.000) 47.070 9.802 ( -0.000 -40.775 0.000) 40.775 20.817 ( 0.000 19.518 -0.000) 19.518 22.552 ( 0.000 15.754 -0.000) 15.754 ======================= Grid point 759 (162/164) ======================= q-point: ( 0.43 0.57 -0.50) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.84e-05 1.84e-05 2.98e-04 2.98e-04 5.98e-04 Number of triplets: 266 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.396 ( 19.826 -19.826 -0.000) 28.038 2.752 ( 31.648 -31.648 -0.000) 44.758 3.205 ( 5.564 -5.564 -0.000) 7.869 3.213 ( 5.171 -5.171 -0.000) 7.313 5.697 ( 0.809 -0.809 -0.000) 1.145 5.705 ( -6.347 6.347 0.000) 8.975 6.007 ( 7.829 -7.829 -0.000) 11.072 6.704 ( 6.382 -6.382 -0.000) 9.025 7.254 ( -1.327 1.327 0.000) 1.876 7.416 ( 6.465 -6.465 -0.000) 9.143 8.320 ( 23.938 -23.938 -0.000) 33.853 8.917 ( 6.730 -6.730 -0.000) 9.518 9.238 ( 19.799 -19.799 -0.000) 28.000 21.031 ( -12.019 12.019 0.000) 16.997 22.718 ( -8.656 8.656 0.000) 12.242 ======================= Grid point 825 (163/164) ======================= q-point: (-0.54 -0.46 0.46) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.84e-05 1.84e-05 2.98e-04 2.98e-04 5.98e-04 Number of triplets: 266 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.148 ( -0.000 -18.815 0.000) 18.815 2.432 ( -0.000 -41.872 0.000) 41.872 3.123 ( -0.000 -4.385 0.000) 4.385 3.173 ( -0.000 -7.971 0.000) 7.971 5.689 ( -0.000 -1.259 0.000) 1.259 5.839 ( 0.000 0.758 -0.000) 0.758 5.847 ( 0.000 1.003 -0.000) 1.003 6.660 ( -0.000 -8.122 0.000) 8.122 7.295 ( -0.000 -0.108 0.000) 0.108 7.303 ( -0.000 -2.135 0.000) 2.135 8.086 ( -0.000 -29.065 0.000) 29.065 8.790 ( -0.000 -1.478 0.000) 1.478 9.082 ( -0.000 -28.246 0.000) 28.246 21.158 ( 0.000 12.962 -0.000) 12.962 22.807 ( 0.000 9.083 -0.000) 9.083 ======================= Grid point 894 (164/164) ======================= q-point: ( 0.50 0.50 -0.50) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.84e-05 1.84e-05 2.98e-04 2.98e-04 5.98e-04 Number of triplets: 108 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.946 ( 0.000 0.000 0.000) 0.000 1.946 ( 0.000 0.000 0.000) 0.000 3.078 ( -0.000 -0.000 -0.000) 0.000 3.078 ( -0.000 -0.000 -0.000) 0.000 5.676 ( 0.000 0.000 0.000) 0.000 5.846 ( -0.000 -0.000 -0.000) 0.000 5.846 ( -0.000 -0.000 -0.000) 0.000 6.606 ( -0.000 -0.000 -0.000) 0.000 7.282 ( -0.000 -0.000 -0.000) 0.000 7.282 ( -0.000 -0.000 -0.000) 0.000 7.792 ( -0.000 -0.000 -0.000) 0.000 8.775 ( -0.000 -0.000 -0.000) 0.000 8.775 ( -0.000 -0.000 -0.000) 0.000 21.295 ( -0.000 -0.000 -0.000) 0.000 22.901 ( -0.000 -0.000 -0.000) 0.000 =================== 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 3/23520 10.0 1308.156 1308.156 1324.445 0.000 0.000 0.000 3/23520 20.0 604.153 604.153 493.157 0.000 0.000 0.000 3/23520 30.0 339.432 339.432 320.236 0.000 0.000 0.000 3/23520 40.0 182.732 182.732 188.986 0.000 0.000 0.000 3/23520 50.0 109.400 109.400 123.206 0.000 0.000 0.000 3/23520 60.0 73.732 73.732 90.182 0.000 0.000 0.000 3/23520 70.0 54.456 54.456 71.209 0.000 0.000 0.000 3/23520 80.0 42.959 42.959 58.967 0.000 0.000 0.000 3/23520 90.0 35.522 35.522 50.408 0.000 0.000 0.000 3/23520 100.0 30.386 30.386 44.086 0.000 0.000 0.000 3/23520 110.0 26.649 26.649 39.228 0.000 0.000 0.000 3/23520 120.0 23.811 23.811 35.379 0.000 0.000 0.000 3/23520 130.0 21.580 21.580 32.257 0.000 0.000 0.000 3/23520 140.0 19.775 19.775 29.673 0.000 0.000 0.000 3/23520 150.0 18.280 18.280 27.498 0.000 0.000 0.000 3/23520 160.0 17.020 17.020 25.643 0.000 0.000 0.000 3/23520 170.0 15.939 15.939 24.040 0.000 0.000 0.000 3/23520 180.0 15.000 15.000 22.641 0.000 0.000 0.000 3/23520 190.0 14.175 14.175 21.409 0.000 0.000 0.000 3/23520 200.0 13.444 13.444 20.314 0.000 0.000 0.000 3/23520 210.0 12.790 12.790 19.335 0.000 0.000 0.000 3/23520 220.0 12.202 12.202 18.453 0.000 0.000 0.000 3/23520 230.0 11.669 11.669 17.654 0.000 0.000 0.000 3/23520 240.0 11.183 11.183 16.926 0.000 0.000 0.000 3/23520 250.0 10.739 10.739 16.261 0.000 0.000 0.000 3/23520 260.0 10.330 10.330 15.649 0.000 0.000 0.000 3/23520 270.0 9.953 9.953 15.085 0.000 0.000 0.000 3/23520 280.0 9.604 9.604 14.563 0.000 0.000 0.000 3/23520 290.0 9.279 9.279 14.077 0.000 0.000 0.000 3/23520 300.0 8.977 8.977 13.625 0.000 0.000 0.000 3/23520 310.0 8.695 8.695 13.203 0.000 0.000 0.000 3/23520 320.0 8.430 8.430 12.807 0.000 0.000 0.000 3/23520 330.0 8.182 8.182 12.435 0.000 0.000 0.000 3/23520 340.0 7.948 7.948 12.086 0.000 0.000 0.000 3/23520 350.0 7.727 7.727 11.756 0.000 0.000 0.000 3/23520 360.0 7.519 7.519 11.444 0.000 0.000 0.000 3/23520 370.0 7.322 7.322 11.150 0.000 0.000 0.000 3/23520 380.0 7.135 7.135 10.870 0.000 0.000 0.000 3/23520 390.0 6.958 6.958 10.605 0.000 0.000 0.000 3/23520 400.0 6.790 6.790 10.352 0.000 0.000 0.000 3/23520 410.0 6.629 6.629 10.112 0.000 0.000 0.000 3/23520 420.0 6.477 6.477 9.883 0.000 0.000 0.000 3/23520 430.0 6.331 6.331 9.664 0.000 0.000 0.000 3/23520 440.0 6.191 6.191 9.455 0.000 0.000 0.000 3/23520 450.0 6.058 6.058 9.255 0.000 0.000 0.000 3/23520 460.0 5.931 5.931 9.064 0.000 0.000 0.000 3/23520 470.0 5.808 5.808 8.880 0.000 0.000 0.000 3/23520 480.0 5.691 5.691 8.704 0.000 0.000 0.000 3/23520 490.0 5.579 5.579 8.535 0.000 0.000 0.000 3/23520 500.0 5.470 5.470 8.372 0.000 0.000 0.000 3/23520 510.0 5.367 5.367 8.216 0.000 0.000 0.000 3/23520 520.0 5.266 5.266 8.065 0.000 0.000 0.000 3/23520 530.0 5.170 5.170 7.920 0.000 0.000 0.000 3/23520 540.0 5.077 5.077 7.780 0.000 0.000 0.000 3/23520 550.0 4.988 4.988 7.645 0.000 0.000 0.000 3/23520 560.0 4.901 4.901 7.515 0.000 0.000 0.000 3/23520 570.0 4.818 4.818 7.389 0.000 0.000 0.000 3/23520 580.0 4.737 4.737 7.267 0.000 0.000 0.000 3/23520 590.0 4.659 4.659 7.149 0.000 0.000 0.000 3/23520 600.0 4.583 4.583 7.035 0.000 0.000 0.000 3/23520 610.0 4.510 4.510 6.925 0.000 0.000 0.000 3/23520 620.0 4.440 4.440 6.818 0.000 0.000 0.000 3/23520 630.0 4.371 4.371 6.714 0.000 0.000 0.000 3/23520 640.0 4.305 4.305 6.614 0.000 0.000 0.000 3/23520 650.0 4.240 4.240 6.516 0.000 0.000 0.000 3/23520 660.0 4.178 4.178 6.421 0.000 0.000 0.000 3/23520 670.0 4.117 4.117 6.329 0.000 0.000 0.000 3/23520 680.0 4.058 4.058 6.240 0.000 0.000 0.000 3/23520 690.0 4.001 4.001 6.153 0.000 0.000 0.000 3/23520 700.0 3.945 3.945 6.069 0.000 0.000 0.000 3/23520 710.0 3.891 3.891 5.987 0.000 0.000 0.000 3/23520 720.0 3.838 3.838 5.907 0.000 0.000 0.000 3/23520 730.0 3.787 3.787 5.829 0.000 0.000 0.000 3/23520 740.0 3.737 3.737 5.753 0.000 0.000 0.000 3/23520 750.0 3.688 3.688 5.679 0.000 0.000 0.000 3/23520 760.0 3.641 3.641 5.607 0.000 0.000 0.000 3/23520 770.0 3.595 3.595 5.537 0.000 0.000 0.000 3/23520 780.0 3.549 3.549 5.469 0.000 0.000 0.000 3/23520 790.0 3.506 3.506 5.402 0.000 0.000 0.000 3/23520 800.0 3.463 3.463 5.337 0.000 0.000 0.000 3/23520 810.0 3.421 3.421 5.273 0.000 0.000 0.000 3/23520 820.0 3.380 3.380 5.211 0.000 0.000 0.000 3/23520 830.0 3.340 3.340 5.151 0.000 0.000 0.000 3/23520 840.0 3.301 3.301 5.091 0.000 0.000 0.000 3/23520 850.0 3.263 3.263 5.033 0.000 0.000 0.000 3/23520 860.0 3.226 3.226 4.977 0.000 0.000 0.000 3/23520 870.0 3.190 3.190 4.922 0.000 0.000 0.000 3/23520 880.0 3.154 3.154 4.867 0.000 0.000 0.000 3/23520 890.0 3.120 3.120 4.815 0.000 0.000 0.000 3/23520 900.0 3.086 3.086 4.763 0.000 0.000 0.000 3/23520 910.0 3.053 3.053 4.712 0.000 0.000 0.000 3/23520 920.0 3.020 3.020 4.663 0.000 0.000 0.000 3/23520 930.0 2.988 2.988 4.614 0.000 0.000 0.000 3/23520 940.0 2.957 2.957 4.566 0.000 0.000 0.000 3/23520 950.0 2.927 2.927 4.520 0.000 0.000 0.000 3/23520 960.0 2.897 2.897 4.474 0.000 0.000 0.000 3/23520 970.0 2.867 2.867 4.429 0.000 0.000 0.000 3/23520 980.0 2.839 2.839 4.386 0.000 0.000 0.000 3/23520 990.0 2.810 2.810 4.343 0.000 0.000 0.000 3/23520 1000.0 2.783 2.783 4.300 0.000 0.000 0.000 3/23520 Thermal conductivity related properties were written into "kappa-m21456.hdf5". Summary of calculation was written in "phono3py.yaml". -------------------------[time 2026-01-07 23:02:12]------------------------- _ ___ _ __ __| | / _ \ '_ \ / _` | | __/ | | | (_| | \___|_| |_|\__,_|