----------------------------- ------- calculate fc2 ------- ----------------------------- _ _ __ | |__ ___ _ __ ___ _ __ _ _ | '_ \| '_ \ / _ \| '_ \ / _ \ | '_ \| | | | | |_) | | | | (_) | | | | (_) || |_) | |_| | | .__/|_| |_|\___/|_| |_|\___(_) .__/ \__, | |_| |_| |___/ 2.47.1 -------------------------[time 2026-01-07 18:38:49]------------------------- 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: [2 2 2] Primitive matrix: [0. 0.5 0.5] [0.5 0. 0.5] [0.5 0.5 0. ] Spacegroup: F-43m (216) Number of symmetry operations in supercell: 768 ------------------------------ primitive cell ------------------------------ Lattice vectors: a 0.000000000000000 2.247728740000000 2.247728740000000 b 2.247728740000000 0.000000000000000 2.247728740000000 c 2.247728740000000 2.247728740000000 0.000000000000000 Atomic positions (fractional): *1 N 0.25000000000000 0.25000000000000 0.25000000000000 14.007 *2 Ga 0.00000000000000 0.00000000000000 0.00000000000000 69.723 -------------------------------- unit cell --------------------------------- Lattice vectors: a 4.495457480000000 0.000000000000000 0.000000000000000 b 0.000000000000000 4.495457480000000 0.000000000000000 c 0.000000000000000 0.000000000000000 4.495457480000000 Atomic positions (fractional): *1 N 0.25000000000000 0.75000000000000 0.75000000000000 14.007 > 1 2 N 0.25000000000000 0.25000000000000 0.25000000000000 14.007 > 1 3 N 0.75000000000000 0.75000000000000 0.25000000000000 14.007 > 1 4 N 0.75000000000000 0.25000000000000 0.75000000000000 14.007 > 1 *5 Ga 0.00000000000000 0.00000000000000 0.00000000000000 69.723 > 2 6 Ga 0.00000000000000 0.50000000000000 0.50000000000000 69.723 > 2 7 Ga 0.50000000000000 0.00000000000000 0.50000000000000 69.723 > 2 8 Ga 0.50000000000000 0.50000000000000 0.00000000000000 69.723 > 2 -------------------------------- super cell -------------------------------- Lattice vectors: a 8.990914960000000 0.000000000000000 0.000000000000000 b 0.000000000000000 8.990914960000000 0.000000000000000 c 0.000000000000000 0.000000000000000 8.990914960000000 Atomic positions (fractional): *1 N 0.12500000000000 0.37500000000000 0.37500000000000 14.007 > 1 2 N 0.62500000000000 0.37500000000000 0.37500000000000 14.007 > 1 3 N 0.12500000000000 0.87500000000000 0.37500000000000 14.007 > 1 4 N 0.62500000000000 0.87500000000000 0.37500000000000 14.007 > 1 5 N 0.12500000000000 0.37500000000000 0.87500000000000 14.007 > 1 6 N 0.62500000000000 0.37500000000000 0.87500000000000 14.007 > 1 7 N 0.12500000000000 0.87500000000000 0.87500000000000 14.007 > 1 8 N 0.62500000000000 0.87500000000000 0.87500000000000 14.007 > 1 9 N 0.12500000000000 0.12500000000000 0.12500000000000 14.007 > 1 10 N 0.62500000000000 0.12500000000000 0.12500000000000 14.007 > 1 11 N 0.12500000000000 0.62500000000000 0.12500000000000 14.007 > 1 12 N 0.62500000000000 0.62500000000000 0.12500000000000 14.007 > 1 13 N 0.12500000000000 0.12500000000000 0.62500000000000 14.007 > 1 14 N 0.62500000000000 0.12500000000000 0.62500000000000 14.007 > 1 15 N 0.12500000000000 0.62500000000000 0.62500000000000 14.007 > 1 16 N 0.62500000000000 0.62500000000000 0.62500000000000 14.007 > 1 17 N 0.37500000000000 0.37500000000000 0.12500000000000 14.007 > 1 18 N 0.87500000000000 0.37500000000000 0.12500000000000 14.007 > 1 19 N 0.37500000000000 0.87500000000000 0.12500000000000 14.007 > 1 20 N 0.87500000000000 0.87500000000000 0.12500000000000 14.007 > 1 21 N 0.37500000000000 0.37500000000000 0.62500000000000 14.007 > 1 22 N 0.87500000000000 0.37500000000000 0.62500000000000 14.007 > 1 23 N 0.37500000000000 0.87500000000000 0.62500000000000 14.007 > 1 24 N 0.87500000000000 0.87500000000000 0.62500000000000 14.007 > 1 25 N 0.37500000000000 0.12500000000000 0.37500000000000 14.007 > 1 26 N 0.87500000000000 0.12500000000000 0.37500000000000 14.007 > 1 27 N 0.37500000000000 0.62500000000000 0.37500000000000 14.007 > 1 28 N 0.87500000000000 0.62500000000000 0.37500000000000 14.007 > 1 29 N 0.37500000000000 0.12500000000000 0.87500000000000 14.007 > 1 30 N 0.87500000000000 0.12500000000000 0.87500000000000 14.007 > 1 31 N 0.37500000000000 0.62500000000000 0.87500000000000 14.007 > 1 32 N 0.87500000000000 0.62500000000000 0.87500000000000 14.007 > 1 *33 Ga 0.00000000000000 0.00000000000000 0.00000000000000 69.723 > 2 34 Ga 0.50000000000000 0.00000000000000 0.00000000000000 69.723 > 2 35 Ga 0.00000000000000 0.50000000000000 0.00000000000000 69.723 > 2 36 Ga 0.50000000000000 0.50000000000000 0.00000000000000 69.723 > 2 37 Ga 0.00000000000000 0.00000000000000 0.50000000000000 69.723 > 2 38 Ga 0.50000000000000 0.00000000000000 0.50000000000000 69.723 > 2 39 Ga 0.00000000000000 0.50000000000000 0.50000000000000 69.723 > 2 40 Ga 0.50000000000000 0.50000000000000 0.50000000000000 69.723 > 2 41 Ga 0.00000000000000 0.25000000000000 0.25000000000000 69.723 > 2 42 Ga 0.50000000000000 0.25000000000000 0.25000000000000 69.723 > 2 43 Ga 0.00000000000000 0.75000000000000 0.25000000000000 69.723 > 2 44 Ga 0.50000000000000 0.75000000000000 0.25000000000000 69.723 > 2 45 Ga 0.00000000000000 0.25000000000000 0.75000000000000 69.723 > 2 46 Ga 0.50000000000000 0.25000000000000 0.75000000000000 69.723 > 2 47 Ga 0.00000000000000 0.75000000000000 0.75000000000000 69.723 > 2 48 Ga 0.50000000000000 0.75000000000000 0.75000000000000 69.723 > 2 49 Ga 0.25000000000000 0.00000000000000 0.25000000000000 69.723 > 2 50 Ga 0.75000000000000 0.00000000000000 0.25000000000000 69.723 > 2 51 Ga 0.25000000000000 0.50000000000000 0.25000000000000 69.723 > 2 52 Ga 0.75000000000000 0.50000000000000 0.25000000000000 69.723 > 2 53 Ga 0.25000000000000 0.00000000000000 0.75000000000000 69.723 > 2 54 Ga 0.75000000000000 0.00000000000000 0.75000000000000 69.723 > 2 55 Ga 0.25000000000000 0.50000000000000 0.75000000000000 69.723 > 2 56 Ga 0.75000000000000 0.50000000000000 0.75000000000000 69.723 > 2 57 Ga 0.25000000000000 0.25000000000000 0.00000000000000 69.723 > 2 58 Ga 0.75000000000000 0.25000000000000 0.00000000000000 69.723 > 2 59 Ga 0.25000000000000 0.75000000000000 0.00000000000000 69.723 > 2 60 Ga 0.75000000000000 0.75000000000000 0.00000000000000 69.723 > 2 61 Ga 0.25000000000000 0.25000000000000 0.50000000000000 69.723 > 2 62 Ga 0.75000000000000 0.25000000000000 0.50000000000000 69.723 > 2 63 Ga 0.25000000000000 0.75000000000000 0.50000000000000 69.723 > 2 64 Ga 0.75000000000000 0.75000000000000 0.50000000000000 69.723 > 2 ---------------------------------------------------------------------------- NAC parameters were read from "phonopy_mlp_eval_fc2_dataset.yaml.xz". --------------------------- Dielectric constant ---------------------------- 5.9318422 0.0000000 0.0000000 0.0000000 5.9318422 0.0000000 0.0000000 0.0000000 5.9318422 -------------------------- Born effective charges -------------------------- 1 N -2.6537355 0.0000000 0.0000000 0.0000000 -2.6537355 0.0000000 0.0000000 0.0000000 -2.6537355 2 Ga 2.6537355 0.0000000 0.0000000 0.0000000 2.6537355 0.0000000 0.0000000 0.0000000 2.6537355 ---------------------------------------------------------------------------- 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: 192/192 Permutation basis: 852/852 Construct permutation basis matrix. Finding block diagonal structure in projector. Using scipy connected_components. Rank of projector: 42 Number of blocks in projector: 42 Finding block diagonal structure in projector. Using scipy connected_components. Number of blocks in projector (Sum rule): 2 --- Eigsh_solver_block: 1 / 2 --- Block_size: 26 Use standard eigh solver. --- Eigsh_solver_block: 2 / 2 --- Block_size: 16 Use standard eigh solver. Tree of FC basis block matrices: - (42, 40), data: False |-- (16, 16), data: True |-- (26, 24), data: True ----- Solver_atoms: 1 -- 64 / 64 Time (Solver_compr_matrix_reshape): 0.002 Solver_block: 80 / 80 - Time: 0.011 Solver: Calculate X.T @ X and X.T @ y (disp @ compr @ eigvecs).T @ (disp @ compr @ eigvecs): 0.013 --------------------------------- Symfc end -------------------------------- Max drift of force constants: -0.00000000 (zz) -0.00000000 (zz) Permutation basis: 192/192 Permutation basis: 852/852 Construct permutation basis matrix. Finding block diagonal structure in projector. Using scipy connected_components. Rank of projector: 42 Number of blocks in projector: 42 Finding block diagonal structure in projector. Using scipy connected_components. Number of blocks in projector (Sum rule): 2 --- Eigsh_solver_block: 1 / 2 --- Block_size: 26 Use standard eigh solver. --- Eigsh_solver_block: 2 / 2 --- Block_size: 16 Use standard eigh solver. Tree of FC basis block matrices: - (42, 40), data: False |-- (16, 16), data: True |-- (26, 24), data: True Max drift after symmetrization by symfc projector: -0.00000000 (yy) -0.00000000 (yy) 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 18:38:51]------------------------- _ ___ _ __ __| | / _ \ '_ \ / _` | | __/ | | | (_| | \___|_| |_|\__,_| ---------------------------- ------ calculate fc3 ------- ---------------------------- _ _____ _ __ | |__ ___ _ __ ___|___ / _ __ _ _ | '_ \| '_ \ / _ \| '_ \ / _ \ |_ \| '_ \| | | | | |_) | | | | (_) | | | | (_) |__) | |_) | |_| | | .__/|_| |_|\___/|_| |_|\___/____/| .__/ \__, | |_| |_| |___/ 3.23.0 -------------------------[time 2026-01-07 18:38:51]------------------------- 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): [2 2 2] Primitive matrix: [0. 0.5 0.5] [0.5 0. 0.5] [0.5 0.5 0. ] Spacegroup: F-43m (216) ------------------------------ primitive cell ------------------------------ Lattice vectors: a 0.000000000000000 2.247728740000000 2.247728740000000 b 2.247728740000000 0.000000000000000 2.247728740000000 c 2.247728740000000 2.247728740000000 0.000000000000000 Atomic positions (fractional): 1 N 0.25000000000000 0.25000000000000 0.25000000000000 14.007 2 Ga 0.00000000000000 0.00000000000000 0.00000000000000 69.723 -------------------------------- supercell --------------------------------- Lattice vectors: a 8.990914960000000 0.000000000000000 0.000000000000000 b 0.000000000000000 8.990914960000000 0.000000000000000 c 0.000000000000000 0.000000000000000 8.990914960000000 Atomic positions (fractional): 1 N 0.12500000000000 0.37500000000000 0.37500000000000 14.007 > 1 2 N 0.62500000000000 0.37500000000000 0.37500000000000 14.007 > 1 3 N 0.12500000000000 0.87500000000000 0.37500000000000 14.007 > 1 4 N 0.62500000000000 0.87500000000000 0.37500000000000 14.007 > 1 5 N 0.12500000000000 0.37500000000000 0.87500000000000 14.007 > 1 6 N 0.62500000000000 0.37500000000000 0.87500000000000 14.007 > 1 7 N 0.12500000000000 0.87500000000000 0.87500000000000 14.007 > 1 8 N 0.62500000000000 0.87500000000000 0.87500000000000 14.007 > 1 9 N 0.12500000000000 0.12500000000000 0.12500000000000 14.007 > 1 10 N 0.62500000000000 0.12500000000000 0.12500000000000 14.007 > 1 11 N 0.12500000000000 0.62500000000000 0.12500000000000 14.007 > 1 12 N 0.62500000000000 0.62500000000000 0.12500000000000 14.007 > 1 13 N 0.12500000000000 0.12500000000000 0.62500000000000 14.007 > 1 14 N 0.62500000000000 0.12500000000000 0.62500000000000 14.007 > 1 15 N 0.12500000000000 0.62500000000000 0.62500000000000 14.007 > 1 16 N 0.62500000000000 0.62500000000000 0.62500000000000 14.007 > 1 17 N 0.37500000000000 0.37500000000000 0.12500000000000 14.007 > 1 18 N 0.87500000000000 0.37500000000000 0.12500000000000 14.007 > 1 19 N 0.37500000000000 0.87500000000000 0.12500000000000 14.007 > 1 20 N 0.87500000000000 0.87500000000000 0.12500000000000 14.007 > 1 21 N 0.37500000000000 0.37500000000000 0.62500000000000 14.007 > 1 22 N 0.87500000000000 0.37500000000000 0.62500000000000 14.007 > 1 23 N 0.37500000000000 0.87500000000000 0.62500000000000 14.007 > 1 24 N 0.87500000000000 0.87500000000000 0.62500000000000 14.007 > 1 25 N 0.37500000000000 0.12500000000000 0.37500000000000 14.007 > 1 26 N 0.87500000000000 0.12500000000000 0.37500000000000 14.007 > 1 27 N 0.37500000000000 0.62500000000000 0.37500000000000 14.007 > 1 28 N 0.87500000000000 0.62500000000000 0.37500000000000 14.007 > 1 29 N 0.37500000000000 0.12500000000000 0.87500000000000 14.007 > 1 30 N 0.87500000000000 0.12500000000000 0.87500000000000 14.007 > 1 31 N 0.37500000000000 0.62500000000000 0.87500000000000 14.007 > 1 32 N 0.87500000000000 0.62500000000000 0.87500000000000 14.007 > 1 33 Ga 0.00000000000000 0.00000000000000 0.00000000000000 69.723 > 33 34 Ga 0.50000000000000 0.00000000000000 0.00000000000000 69.723 > 33 35 Ga 0.00000000000000 0.50000000000000 0.00000000000000 69.723 > 33 36 Ga 0.50000000000000 0.50000000000000 0.00000000000000 69.723 > 33 37 Ga 0.00000000000000 0.00000000000000 0.50000000000000 69.723 > 33 38 Ga 0.50000000000000 0.00000000000000 0.50000000000000 69.723 > 33 39 Ga 0.00000000000000 0.50000000000000 0.50000000000000 69.723 > 33 40 Ga 0.50000000000000 0.50000000000000 0.50000000000000 69.723 > 33 41 Ga 0.00000000000000 0.25000000000000 0.25000000000000 69.723 > 33 42 Ga 0.50000000000000 0.25000000000000 0.25000000000000 69.723 > 33 43 Ga 0.00000000000000 0.75000000000000 0.25000000000000 69.723 > 33 44 Ga 0.50000000000000 0.75000000000000 0.25000000000000 69.723 > 33 45 Ga 0.00000000000000 0.25000000000000 0.75000000000000 69.723 > 33 46 Ga 0.50000000000000 0.25000000000000 0.75000000000000 69.723 > 33 47 Ga 0.00000000000000 0.75000000000000 0.75000000000000 69.723 > 33 48 Ga 0.50000000000000 0.75000000000000 0.75000000000000 69.723 > 33 49 Ga 0.25000000000000 0.00000000000000 0.25000000000000 69.723 > 33 50 Ga 0.75000000000000 0.00000000000000 0.25000000000000 69.723 > 33 51 Ga 0.25000000000000 0.50000000000000 0.25000000000000 69.723 > 33 52 Ga 0.75000000000000 0.50000000000000 0.25000000000000 69.723 > 33 53 Ga 0.25000000000000 0.00000000000000 0.75000000000000 69.723 > 33 54 Ga 0.75000000000000 0.00000000000000 0.75000000000000 69.723 > 33 55 Ga 0.25000000000000 0.50000000000000 0.75000000000000 69.723 > 33 56 Ga 0.75000000000000 0.50000000000000 0.75000000000000 69.723 > 33 57 Ga 0.25000000000000 0.25000000000000 0.00000000000000 69.723 > 33 58 Ga 0.75000000000000 0.25000000000000 0.00000000000000 69.723 > 33 59 Ga 0.25000000000000 0.75000000000000 0.00000000000000 69.723 > 33 60 Ga 0.75000000000000 0.75000000000000 0.00000000000000 69.723 > 33 61 Ga 0.25000000000000 0.25000000000000 0.50000000000000 69.723 > 33 62 Ga 0.75000000000000 0.25000000000000 0.50000000000000 69.723 > 33 63 Ga 0.25000000000000 0.75000000000000 0.50000000000000 69.723 > 33 64 Ga 0.75000000000000 0.75000000000000 0.50000000000000 69.723 > 33 ---------------------------------------------------------------------------- NAC parameters were read from "phono3py_mlp_eval_fc3_disp.yaml.xz". --------------------------- Dielectric constant ---------------------------- 5.9318422 0.0000000 0.0000000 0.0000000 5.9318422 0.0000000 0.0000000 0.0000000 5.9318422 -------------------------- Born effective charges -------------------------- 1 N -2.6537355 0.0000000 0.0000000 0.0000000 -2.6537355 0.0000000 0.0000000 0.0000000 -2.6537355 2 Ga 2.6537355 0.0000000 0.0000000 0.0000000 2.6537355 0.0000000 0.0000000 0.0000000 2.6537355 ---------------------------------------------------------------------------- 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] Computing fc3[ 33, x, x ] using numpy.linalg.pinv. Displacements (in Angstrom): [ 0.0100 0.0000 0.0000] [-0.0100 0.0000 0.0000] Expanding fc3. Symmetrizing fc3 by traditional approach (N=3). Symmetrizing fc2 by traditional approach (N=3). Max drift of fc3: -0.00000031 (xyz) -0.00000031 (xyz) -0.00000031 (xzy) fc3 was written into "fc3.hdf5". Max drift of fc2: -0.00000000 (xx) -0.00000000 (xx) 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 18:38:52]------------------------- _ ___ _ __ __| | / _ \ '_ \ / _` | | __/ | | | (_| | \___|_| |_|\__,_| ---------------------------- ------ calculate LTC ------- ---------------------------- _ _____ _ __ | |__ ___ _ __ ___|___ / _ __ _ _ | '_ \| '_ \ / _ \| '_ \ / _ \ |_ \| '_ \| | | | | |_) | | | | (_) | | | | (_) |__) | |_) | |_| | | .__/|_| |_|\___/|_| |_|\___/____/| .__/ \__, | |_| |_| |___/ 3.23.0 -------------------------[time 2026-01-07 18:38:53]------------------------- Compiled with OpenMP support (max 128 threads). Running in phono3py.load mode. Python version 3.14.2 Spglib version 2.6.1 ----------------------------- General settings ----------------------------- Run mode: conductivity-RTA HDF5 data compression filter: gzip Crystal structure was read from "phono3py.yaml". Supercell (dim): [2 2 2] Primitive matrix: [0. 0.5 0.5] [0.5 0. 0.5] [0.5 0.5 0. ] Spacegroup: F-43m (216) ------------------------------ primitive cell ------------------------------ Lattice vectors: a 0.000000000000000 2.247728740000000 2.247728740000000 b 2.247728740000000 0.000000000000000 2.247728740000000 c 2.247728740000000 2.247728740000000 0.000000000000000 Atomic positions (fractional): 1 N 0.25000000000000 0.25000000000000 0.25000000000000 14.007 2 Ga 0.00000000000000 0.00000000000000 0.00000000000000 69.723 -------------------------------- supercell --------------------------------- Lattice vectors: a 8.990914960000000 0.000000000000000 0.000000000000000 b 0.000000000000000 8.990914960000000 0.000000000000000 c 0.000000000000000 0.000000000000000 8.990914960000000 Atomic positions (fractional): 1 N 0.12500000000000 0.37500000000000 0.37500000000000 14.007 > 1 2 N 0.62500000000000 0.37500000000000 0.37500000000000 14.007 > 1 3 N 0.12500000000000 0.87500000000000 0.37500000000000 14.007 > 1 4 N 0.62500000000000 0.87500000000000 0.37500000000000 14.007 > 1 5 N 0.12500000000000 0.37500000000000 0.87500000000000 14.007 > 1 6 N 0.62500000000000 0.37500000000000 0.87500000000000 14.007 > 1 7 N 0.12500000000000 0.87500000000000 0.87500000000000 14.007 > 1 8 N 0.62500000000000 0.87500000000000 0.87500000000000 14.007 > 1 9 N 0.12500000000000 0.12500000000000 0.12500000000000 14.007 > 1 10 N 0.62500000000000 0.12500000000000 0.12500000000000 14.007 > 1 11 N 0.12500000000000 0.62500000000000 0.12500000000000 14.007 > 1 12 N 0.62500000000000 0.62500000000000 0.12500000000000 14.007 > 1 13 N 0.12500000000000 0.12500000000000 0.62500000000000 14.007 > 1 14 N 0.62500000000000 0.12500000000000 0.62500000000000 14.007 > 1 15 N 0.12500000000000 0.62500000000000 0.62500000000000 14.007 > 1 16 N 0.62500000000000 0.62500000000000 0.62500000000000 14.007 > 1 17 N 0.37500000000000 0.37500000000000 0.12500000000000 14.007 > 1 18 N 0.87500000000000 0.37500000000000 0.12500000000000 14.007 > 1 19 N 0.37500000000000 0.87500000000000 0.12500000000000 14.007 > 1 20 N 0.87500000000000 0.87500000000000 0.12500000000000 14.007 > 1 21 N 0.37500000000000 0.37500000000000 0.62500000000000 14.007 > 1 22 N 0.87500000000000 0.37500000000000 0.62500000000000 14.007 > 1 23 N 0.37500000000000 0.87500000000000 0.62500000000000 14.007 > 1 24 N 0.87500000000000 0.87500000000000 0.62500000000000 14.007 > 1 25 N 0.37500000000000 0.12500000000000 0.37500000000000 14.007 > 1 26 N 0.87500000000000 0.12500000000000 0.37500000000000 14.007 > 1 27 N 0.37500000000000 0.62500000000000 0.37500000000000 14.007 > 1 28 N 0.87500000000000 0.62500000000000 0.37500000000000 14.007 > 1 29 N 0.37500000000000 0.12500000000000 0.87500000000000 14.007 > 1 30 N 0.87500000000000 0.12500000000000 0.87500000000000 14.007 > 1 31 N 0.37500000000000 0.62500000000000 0.87500000000000 14.007 > 1 32 N 0.87500000000000 0.62500000000000 0.87500000000000 14.007 > 1 33 Ga 0.00000000000000 0.00000000000000 0.00000000000000 69.723 > 33 34 Ga 0.50000000000000 0.00000000000000 0.00000000000000 69.723 > 33 35 Ga 0.00000000000000 0.50000000000000 0.00000000000000 69.723 > 33 36 Ga 0.50000000000000 0.50000000000000 0.00000000000000 69.723 > 33 37 Ga 0.00000000000000 0.00000000000000 0.50000000000000 69.723 > 33 38 Ga 0.50000000000000 0.00000000000000 0.50000000000000 69.723 > 33 39 Ga 0.00000000000000 0.50000000000000 0.50000000000000 69.723 > 33 40 Ga 0.50000000000000 0.50000000000000 0.50000000000000 69.723 > 33 41 Ga 0.00000000000000 0.25000000000000 0.25000000000000 69.723 > 33 42 Ga 0.50000000000000 0.25000000000000 0.25000000000000 69.723 > 33 43 Ga 0.00000000000000 0.75000000000000 0.25000000000000 69.723 > 33 44 Ga 0.50000000000000 0.75000000000000 0.25000000000000 69.723 > 33 45 Ga 0.00000000000000 0.25000000000000 0.75000000000000 69.723 > 33 46 Ga 0.50000000000000 0.25000000000000 0.75000000000000 69.723 > 33 47 Ga 0.00000000000000 0.75000000000000 0.75000000000000 69.723 > 33 48 Ga 0.50000000000000 0.75000000000000 0.75000000000000 69.723 > 33 49 Ga 0.25000000000000 0.00000000000000 0.25000000000000 69.723 > 33 50 Ga 0.75000000000000 0.00000000000000 0.25000000000000 69.723 > 33 51 Ga 0.25000000000000 0.50000000000000 0.25000000000000 69.723 > 33 52 Ga 0.75000000000000 0.50000000000000 0.25000000000000 69.723 > 33 53 Ga 0.25000000000000 0.00000000000000 0.75000000000000 69.723 > 33 54 Ga 0.75000000000000 0.00000000000000 0.75000000000000 69.723 > 33 55 Ga 0.25000000000000 0.50000000000000 0.75000000000000 69.723 > 33 56 Ga 0.75000000000000 0.50000000000000 0.75000000000000 69.723 > 33 57 Ga 0.25000000000000 0.25000000000000 0.00000000000000 69.723 > 33 58 Ga 0.75000000000000 0.25000000000000 0.00000000000000 69.723 > 33 59 Ga 0.25000000000000 0.75000000000000 0.00000000000000 69.723 > 33 60 Ga 0.75000000000000 0.75000000000000 0.00000000000000 69.723 > 33 61 Ga 0.25000000000000 0.25000000000000 0.50000000000000 69.723 > 33 62 Ga 0.75000000000000 0.25000000000000 0.50000000000000 69.723 > 33 63 Ga 0.25000000000000 0.75000000000000 0.50000000000000 69.723 > 33 64 Ga 0.75000000000000 0.75000000000000 0.50000000000000 69.723 > 33 ---------------------------------------------------------------------------- NAC parameters were read from "phono3py.yaml". --------------------------- Dielectric constant ---------------------------- 5.9318422 0.0000000 0.0000000 0.0000000 5.9318422 0.0000000 0.0000000 0.0000000 5.9318422 -------------------------- Born effective charges -------------------------- 1 N -2.6537355 0.0000000 0.0000000 0.0000000 -2.6537355 0.0000000 0.0000000 0.0000000 -2.6537355 2 Ga 2.6537355 0.0000000 0.0000000 0.0000000 2.6537355 0.0000000 0.0000000 0.0000000 2.6537355 ---------------------------------------------------------------------------- fc3 was read from "fc3.hdf5". fc2 was read from "fc2.hdf5". ----------------------------- Force constants ------------------------------ Max drift of fc3: -0.00000031 (xyz) -0.00000031 (xyz) -0.00000031 (xzy) Max drift of fc2: -0.00000000 (yy) -0.00000000 (yy) --------------------------- 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 ... [ 19 19 19 ] 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: 1.47, Number of G-points: 307, Lambda: 0.37 Running harmonic phonon calculations... -------------------- Lattice thermal conductivity (RTA) -------------------- ======================= Grid point 0 (1/220) ======================= q-point: ( 0.00 0.00 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.84e-05 1.97e-04 Number of triplets: 220 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 15.944 ( 0.000 0.000 -0.000) 0.000 15.944 ( 0.000 0.000 0.000) 0.000 15.944 ( 0.000 0.000 0.000) 0.000 ======================= Grid point 1 (2/220) ======================= q-point: ( 0.05 0.00 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.84e-05 1.97e-04 Number of triplets: 670 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.806 ( -22.492 22.492 22.492) 38.958 0.806 ( -22.492 22.492 22.492) 38.958 1.613 ( -45.440 45.440 45.440) 78.705 15.984 ( -2.226 2.226 2.226) 3.856 15.984 ( -2.226 2.226 2.226) 3.856 21.271 ( -0.052 0.052 0.052) 0.091 ======================= Grid point 2 (3/220) ======================= q-point: ( 0.11 0.00 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.84e-05 1.97e-04 Number of triplets: 670 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.565 ( -20.536 20.536 20.536) 35.570 1.565 ( -20.536 20.536 20.536) 35.570 3.176 ( -43.353 43.353 43.353) 75.090 16.093 ( -3.862 3.862 3.862) 6.689 16.093 ( -3.862 3.862 3.862) 6.689 21.269 ( 0.269 -0.269 -0.269) 0.466 ======================= Grid point 3 (4/220) ======================= q-point: ( 0.16 0.00 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.84e-05 1.97e-04 Number of triplets: 670 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.238 ( -17.675 17.675 17.675) 30.613 2.238 ( -17.675 17.675 17.675) 30.613 4.646 ( -40.183 40.183 40.183) 69.599 16.244 ( -4.525 4.525 4.525) 7.838 16.244 ( -4.525 4.525 4.525) 7.838 21.245 ( 1.193 -1.193 -1.193) 2.067 ======================= Grid point 4 (5/220) ======================= q-point: ( 0.21 0.00 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.84e-05 1.97e-04 Number of triplets: 670 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.802 ( -14.368 14.368 14.368) 24.887 2.802 ( -14.368 14.368 14.368) 24.887 5.990 ( -36.245 36.245 36.245) 62.777 16.399 ( -4.168 4.168 4.168) 7.219 16.399 ( -4.168 4.168 4.168) 7.219 21.178 ( 2.694 -2.694 -2.694) 4.667 ======================= Grid point 5 (6/220) ======================= q-point: ( 0.26 0.00 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.84e-05 1.97e-04 Number of triplets: 670 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 3.247 ( -11.047 11.047 11.047) 19.134 3.247 ( -11.047 11.047 11.047) 19.134 7.185 ( -31.731 31.731 31.731) 54.960 16.528 ( -3.070 3.070 3.070) 5.317 16.528 ( -3.070 3.070 3.070) 5.317 21.053 ( 4.440 -4.440 -4.440) 7.691 ======================= Grid point 6 (7/220) ======================= q-point: ( 0.32 0.00 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.84e-05 1.97e-04 Number of triplets: 670 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 3.581 ( -8.001 8.001 8.001) 13.857 3.581 ( -8.001 8.001 8.001) 13.857 8.212 ( -26.590 26.590 26.590) 46.055 16.612 ( -1.716 1.716 1.716) 2.973 16.612 ( -1.716 1.716 1.716) 2.973 20.871 ( 5.827 -5.827 -5.827) 10.093 ======================= Grid point 7 (8/220) ======================= q-point: ( 0.37 0.00 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.84e-05 1.97e-04 Number of triplets: 670 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 3.814 ( -5.344 5.344 5.344) 9.256 3.814 ( -5.344 5.344 5.344) 9.256 9.042 ( -20.519 20.519 20.519) 35.540 16.651 ( -0.597 0.597 0.597) 1.034 16.651 ( -0.597 0.597 0.597) 1.034 20.656 ( 6.124 -6.124 -6.124) 10.608 ======================= Grid point 8 (9/220) ======================= q-point: ( 0.42 0.00 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.84e-05 1.97e-04 Number of triplets: 670 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 3.960 ( -3.046 3.046 3.046) 5.276 3.960 ( -3.046 3.046 3.046) 5.276 9.638 ( -13.173 13.173 13.173) 22.816 16.660 ( -0.008 0.008 0.008) 0.014 16.660 ( -0.008 0.008 0.008) 0.014 20.460 ( 4.773 -4.773 -4.773) 8.266 ======================= Grid point 9 (10/220) ======================= q-point: ( 0.47 0.00 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.84e-05 1.97e-04 Number of triplets: 670 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 4.031 ( -0.988 0.988 0.988) 1.711 4.031 ( -0.988 0.988 0.988) 1.711 9.953 ( -4.573 4.573 4.573) 7.920 16.658 ( 0.067 -0.067 -0.067) 0.116 16.658 ( 0.067 -0.067 -0.067) 0.116 20.340 ( 1.819 -1.819 -1.819) 3.150 ======================= Grid point 20 (11/220) ======================= q-point: ( 0.05 0.05 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.84e-05 1.97e-04 Number of triplets: 550 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.132 ( -0.000 0.000 47.285) 47.285 1.132 ( -0.000 0.000 47.285) 47.285 1.557 ( -0.000 0.000 66.075) 66.075 16.013 ( -0.000 0.000 5.785) 5.785 16.013 ( -0.000 0.000 5.785) 5.785 21.255 ( 0.000 -0.000 -1.310) 1.310 ======================= Grid point 21 (12/220) ======================= q-point: ( 0.11 0.05 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.84e-05 1.97e-04 Number of triplets: 1810 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.629 ( -0.681 0.681 44.393) 44.403 1.752 ( -6.393 6.393 42.395) 43.348 2.802 ( -33.689 33.689 54.280) 72.224 16.099 ( -0.643 0.643 7.969) 8.020 16.116 ( -1.674 1.674 8.197) 8.532 21.245 ( -0.681 0.681 -2.171) 2.375 ======================= Grid point 22 (13/220) ======================= q-point: ( 0.16 0.05 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.84e-05 1.97e-04 Number of triplets: 1810 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.190 ( -5.597 5.597 37.132) 37.966 2.378 ( -7.294 7.294 36.135) 37.578 4.228 ( -36.949 36.949 45.783) 69.473 16.225 ( -1.577 1.577 8.706) 8.987 16.273 ( -2.521 2.521 9.795) 10.424 21.226 ( -0.258 0.258 -3.376) 3.395 ======================= Grid point 23 (14/220) ======================= q-point: ( 0.21 0.05 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.84e-05 1.97e-04 Number of triplets: 1810 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.733 ( -6.342 6.342 30.990) 32.262 2.925 ( -6.102 6.102 30.090) 31.303 5.578 ( -35.650 35.650 39.020) 63.752 16.366 ( -1.730 1.730 8.319) 8.672 16.450 ( -2.229 2.229 10.412) 10.878 21.172 ( 0.835 -0.835 -4.998) 5.135 ======================= Grid point 24 (15/220) ======================= q-point: ( 0.26 0.05 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.84e-05 1.97e-04 Number of triplets: 1810 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 3.202 ( -4.901 4.901 26.376) 27.271 3.365 ( -4.137 4.137 24.504) 25.193 6.800 ( -32.716 32.716 32.659) 56.633 16.493 ( -1.127 1.127 7.331) 7.502 16.610 ( -0.903 0.903 10.078) 10.158 21.066 ( 2.392 -2.392 -6.689) 7.495 ======================= Grid point 25 (16/220) ======================= q-point: ( 0.32 0.05 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.84e-05 1.97e-04 Number of triplets: 1810 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 3.578 ( -2.542 2.542 23.037) 23.316 3.694 ( -2.043 2.043 19.539) 19.752 7.867 ( -28.775 28.775 26.236) 48.418 16.588 ( -0.100 0.100 6.439) 6.440 16.721 ( 0.968 -0.968 8.983) 9.086 20.905 ( 3.984 -3.984 -7.860) 9.671 ======================= Grid point 26 (17/220) ======================= q-point: ( 0.37 0.05 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.84e-05 1.97e-04 Number of triplets: 1810 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 3.862 ( 0.076 -0.076 20.716) 20.716 3.922 ( -0.119 0.119 15.226) 15.227 8.752 ( -23.796 23.796 19.339) 38.813 16.651 ( 0.998 -0.998 6.310) 6.466 16.774 ( 2.708 -2.708 7.394) 8.327 20.705 ( 4.942 -4.942 -7.888) 10.539 ======================= Grid point 27 (18/220) ======================= q-point: ( 0.42 0.05 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.84e-05 1.97e-04 Number of triplets: 1810 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 4.060 ( 1.555 -1.555 11.443) 11.652 4.063 ( 2.671 -2.671 19.162) 19.531 9.420 ( -17.486 17.486 11.568) 27.301 16.694 ( 1.953 -1.953 7.289) 7.794 16.772 ( 3.722 -3.722 5.561) 7.657 20.505 ( 4.558 -4.558 -6.360) 9.055 ======================= Grid point 28 (19/220) ======================= q-point: ( 0.47 0.05 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.84e-05 1.97e-04 Number of triplets: 1810 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 4.120 ( 3.011 -3.011 7.969) 9.035 4.189 ( 5.188 -5.188 18.143) 19.570 9.826 ( -9.703 9.703 2.828) 14.010 16.735 ( 2.764 -2.764 9.218) 10.013 16.737 ( 3.733 -3.733 3.649) 6.418 20.361 ( 2.492 -2.492 -3.407) 4.902 ======================= Grid point 29 (20/220) ======================= q-point: (-0.47 0.05 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.84e-05 1.97e-04 Number of triplets: 1810 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 4.107 ( 4.333 -4.333 4.568) 7.644 4.246 ( 7.700 -7.700 17.465) 20.582 9.931 ( -0.880 0.880 -6.327) 6.449 16.690 ( 2.898 -2.898 1.728) 4.447 16.782 ( 3.621 -3.621 11.460) 12.552 20.321 ( -0.810 0.810 0.076) 1.147 ======================= Grid point 30 (21/220) ======================= q-point: (-0.42 0.05 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.84e-05 1.97e-04 Number of triplets: 1810 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 4.023 ( 5.636 -5.636 1.059) 8.041 4.237 ( 10.347 -10.347 16.988) 22.422 9.722 ( 7.983 -7.983 -14.850) 18.654 16.645 ( 1.728 -1.728 -0.177) 2.450 16.829 ( 4.758 -4.758 13.134) 14.757 20.398 ( -4.178 4.178 2.771) 6.526 ======================= Grid point 31 (22/220) ======================= q-point: (-0.37 0.05 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.84e-05 1.97e-04 Number of triplets: 1810 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 3.866 ( 7.070 -7.070 -2.648) 10.343 4.157 ( 13.300 -13.300 16.616) 25.098 9.222 ( 15.979 -15.979 -21.898) 31.467 16.603 ( 0.845 -0.845 -1.994) 2.325 16.858 ( 6.264 -6.264 13.485) 16.134 20.566 ( -6.449 6.449 3.793) 9.878 ======================= Grid point 32 (23/220) ======================= q-point: (-0.32 0.05 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.84e-05 1.97e-04 Number of triplets: 1810 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 3.627 ( 8.804 -8.804 -6.508) 14.049 3.999 ( 16.721 -16.721 16.280) 28.710 8.476 ( 22.830 -22.830 -27.285) 42.272 16.554 ( 0.691 -0.691 -3.554) 3.686 16.844 ( 7.974 -7.974 12.221) 16.629 20.770 ( -7.136 7.136 3.187) 10.583 ======================= Grid point 33 (24/220) ======================= q-point: (-0.26 0.05 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.84e-05 1.97e-04 Number of triplets: 1810 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 3.298 ( 10.987 -10.987 -10.289) 18.635 3.751 ( 20.698 -20.698 15.961) 33.340 7.527 ( 28.787 -28.787 -31.228) 51.309 16.483 ( 1.332 -1.332 -4.598) 4.969 16.767 ( 9.494 -9.494 9.625) 16.521 20.960 ( -6.445 6.445 1.671) 9.267 ======================= Grid point 34 (25/220) ======================= q-point: (-0.21 0.05 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.84e-05 1.97e-04 Number of triplets: 1810 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.870 ( 13.690 -13.690 -13.458) 23.579 3.400 ( 25.153 -25.153 15.754) 38.905 6.406 ( 34.237 -34.237 -33.810) 59.054 16.383 ( 2.450 -2.450 -4.856) 5.965 16.627 ( 10.335 -10.335 6.414) 15.961 21.105 ( -4.933 4.933 0.114) 6.978 ======================= Grid point 35 (26/220) ======================= q-point: (-0.16 0.05 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.84e-05 1.97e-04 Number of triplets: 1810 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.344 ( 16.878 -16.878 -14.969) 28.175 2.942 ( 29.737 -29.737 15.808) 44.927 5.141 ( 39.477 -39.477 -34.355) 65.553 16.259 ( 3.487 -3.487 -4.150) 6.445 16.443 ( 10.083 -10.083 3.434) 14.667 21.195 ( -3.195 3.195 -0.832) 4.594 ======================= Grid point 36 (27/220) ======================= q-point: (-0.11 0.05 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.84e-05 1.97e-04 Number of triplets: 1810 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.741 ( 20.387 -20.387 -12.578) 31.456 2.381 ( 33.571 -33.571 15.048) 49.805 3.772 ( 44.834 -44.834 -29.512) 69.937 16.131 ( 3.887 -3.887 -2.469) 6.026 16.249 ( 8.566 -8.566 1.272) 12.181 21.240 ( -1.682 1.682 -0.860) 2.529 ======================= Grid point 37 (28/220) ======================= q-point: (-0.05 0.05 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.84e-05 1.97e-04 Number of triplets: 1000 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.136 ( 23.324 -23.324 -0.000) 32.985 1.692 ( 35.137 -35.137 -0.000) 49.692 2.436 ( 50.166 -50.166 -0.000) 70.945 16.030 ( 3.332 -3.332 -0.000) 4.712 16.084 ( 5.967 -5.967 -0.000) 8.438 21.261 ( -0.636 0.636 0.000) 0.899 ======================= Grid point 40 (29/220) ======================= q-point: ( 0.11 0.11 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.84e-05 1.97e-04 Number of triplets: 550 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.193 ( -0.000 0.000 42.959) 42.959 2.193 ( -0.000 0.000 42.959) 42.959 3.084 ( -0.000 0.000 64.107) 64.107 16.207 ( -0.000 0.000 10.547) 10.547 16.207 ( -0.000 0.000 10.547) 10.547 21.207 ( 0.000 -0.000 -2.836) 2.836 ======================= Grid point 41 (30/220) ======================= q-point: ( 0.16 0.11 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.84e-05 1.97e-04 Number of triplets: 1810 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.655 ( 1.432 -1.432 41.796) 41.845 2.710 ( -2.607 2.607 38.742) 38.917 4.102 ( -22.013 22.013 56.022) 64.091 16.339 ( 0.091 -0.091 12.139) 12.140 16.357 ( -1.299 1.299 12.066) 12.205 21.172 ( -0.297 0.297 -4.067) 4.088 ======================= Grid point 42 (31/220) ======================= q-point: ( 0.21 0.11 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.84e-05 1.97e-04 Number of triplets: 1810 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 3.115 ( 0.320 -0.320 39.716) 39.718 3.198 ( -2.766 2.766 33.239) 33.468 5.303 ( -28.330 28.330 45.776) 60.832 16.482 ( 0.292 -0.292 12.795) 12.801 16.539 ( -1.697 1.697 12.603) 12.829 21.117 ( 0.233 -0.233 -5.826) 5.835 ======================= Grid point 43 (32/220) ======================= q-point: ( 0.26 0.11 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.84e-05 1.97e-04 Number of triplets: 1810 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 3.555 ( 0.783 -0.783 37.093) 37.110 3.608 ( -1.643 1.643 27.762) 27.859 6.464 ( -29.225 29.225 36.608) 55.211 16.618 ( 1.000 -1.000 12.789) 12.867 16.719 ( -0.970 0.970 12.208) 12.285 21.021 ( 1.257 -1.257 -7.622) 7.827 ======================= Grid point 44 (33/220) ======================= q-point: ( 0.32 0.11 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.84e-05 1.97e-04 Number of triplets: 1810 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 3.923 ( 0.010 -0.010 22.855) 22.855 3.938 ( 2.443 -2.443 34.676) 34.848 7.513 ( -27.665 27.665 28.148) 48.197 16.732 ( 2.064 -2.064 12.746) 13.077 16.860 ( 0.706 -0.706 11.084) 11.129 20.880 ( 2.486 -2.486 -8.846) 9.519 ======================= Grid point 45 (34/220) ======================= q-point: ( 0.37 0.11 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.84e-05 1.97e-04 Number of triplets: 1810 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 4.145 ( 1.777 -1.777 18.683) 18.852 4.250 ( 4.651 -4.651 32.693) 33.348 8.407 ( -24.485 24.485 19.851) 39.914 16.822 ( 3.145 -3.145 13.280) 14.005 16.940 ( 2.811 -2.811 9.501) 10.299 20.704 ( 3.479 -3.479 -8.927) 10.194 ======================= Grid point 46 (35/220) ======================= q-point: ( 0.42 0.11 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.84e-05 1.97e-04 Number of triplets: 1810 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 4.281 ( 3.495 -3.495 15.156) 15.942 4.487 ( 6.982 -6.982 31.117) 32.646 9.111 ( -19.748 19.748 11.234) 30.102 16.901 ( 4.023 -4.023 14.717) 15.778 16.952 ( 4.679 -4.679 7.703) 10.155 20.520 ( 3.641 -3.641 -7.555) 9.143 ======================= Grid point 47 (36/220) ======================= q-point: ( 0.47 0.11 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.84e-05 1.97e-04 Number of triplets: 1810 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 4.338 ( 5.143 -5.143 12.033) 14.061 4.653 ( 9.244 -9.244 29.837) 32.575 9.580 ( -13.349 13.349 2.094) 18.995 16.907 ( 5.751 -5.751 5.843) 10.015 16.983 ( 4.726 -4.726 16.916) 18.189 20.372 ( 2.470 -2.470 -4.930) 6.042 ======================= Grid point 48 (37/220) ======================= q-point: ( 0.53 0.11 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.84e-05 1.97e-04 Number of triplets: 1810 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 4.322 ( 6.745 -6.745 9.038) 13.141 4.754 ( 11.414 -11.414 28.764) 32.984 9.773 ( -5.527 5.527 -7.187) 10.618 16.828 ( 5.795 -5.795 3.979) 9.109 17.075 ( 5.511 -5.511 19.263) 20.780 20.301 ( -0.029 0.029 -1.898) 1.898 ======================= Grid point 49 (38/220) ======================= q-point: (-0.42 0.11 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.84e-05 1.97e-04 Number of triplets: 1810 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 4.234 ( 8.331 -8.331 5.954) 13.201 4.793 ( 13.587 -13.587 27.860) 33.843 9.669 ( 2.931 -2.931 -15.662) 16.202 16.736 ( 4.979 -4.979 2.127) 7.356 17.169 ( 6.705 -6.705 20.837) 22.894 20.331 ( -3.164 3.164 0.357) 4.488 ======================= Grid point 50 (39/220) ======================= q-point: (-0.37 0.11 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.84e-05 1.97e-04 Number of triplets: 1810 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 4.071 ( 9.945 -9.945 2.698) 14.321 4.769 ( 15.931 -15.931 27.074) 35.222 9.278 ( 11.075 -11.075 -22.389) 27.323 16.647 ( 3.792 -3.792 0.354) 5.374 17.238 ( 8.457 -8.457 20.755) 23.955 20.449 ( -5.905 5.905 1.084) 8.422 ======================= Grid point 51 (40/220) ======================= q-point: (-0.32 0.11 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.84e-05 1.97e-04 Number of triplets: 1810 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 3.830 ( 11.667 -11.667 -0.623) 16.511 4.678 ( 18.627 -18.627 26.247) 37.186 8.641 ( 18.394 -18.394 -26.919) 37.434 16.566 ( 2.801 -2.801 -1.171) 4.130 17.248 ( 10.547 -10.547 18.558) 23.810 20.618 ( -7.496 7.496 0.470) 10.611 ======================= Grid point 52 (41/220) ======================= q-point: (-0.26 0.11 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.84e-05 1.97e-04 Number of triplets: 1810 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 3.509 ( 13.599 -13.599 -3.631) 19.571 4.506 ( 21.763 -21.763 24.990) 39.645 7.802 ( 24.959 -24.959 -29.083) 45.735 16.486 ( 2.405 -2.405 -2.186) 4.043 17.173 ( 12.440 -12.440 14.440) 22.760 20.798 ( -7.719 7.719 -0.625) 10.934 ======================= Grid point 53 (42/220) ======================= q-point: (-0.21 0.11 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.84e-05 1.97e-04 Number of triplets: 1810 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 3.110 ( 15.804 -15.804 -5.563) 23.032 4.236 ( 25.188 -25.188 22.415) 42.087 6.806 ( 31.132 -31.132 -28.131) 52.247 16.400 ( 2.667 -2.667 -2.420) 4.481 17.006 ( 13.495 -13.495 9.204) 21.188 20.958 ( -6.792 6.792 -1.294) 9.692 ======================= Grid point 54 (43/220) ======================= q-point: (-0.16 0.11 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.84e-05 1.97e-04 Number of triplets: 1810 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.647 ( 18.195 -18.195 -5.088) 26.230 3.839 ( 28.394 -28.394 16.020) 43.233 5.709 ( 37.249 -37.249 -21.002) 56.710 16.305 ( 3.315 -3.315 -1.693) 4.984 16.767 ( 13.221 -13.221 3.988) 19.118 21.084 ( -5.155 5.155 -1.043) 7.364 ======================= Grid point 55 (44/220) ======================= q-point: (-0.11 0.11 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.84e-05 1.97e-04 Number of triplets: 1000 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.159 ( 20.274 -20.274 -0.000) 28.672 3.249 ( 30.978 -30.978 -0.000) 43.809 4.628 ( 42.839 -42.839 -0.000) 60.583 16.210 ( 3.874 -3.874 -0.000) 5.479 16.497 ( 11.484 -11.484 -0.000) 16.241 21.176 ( -3.309 3.309 0.000) 4.679 ======================= Grid point 60 (45/220) ======================= q-point: ( 0.16 0.16 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.84e-05 1.97e-04 Number of triplets: 550 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 3.129 ( -0.000 0.000 36.801) 36.801 3.129 ( -0.000 0.000 36.801) 36.801 4.550 ( -0.000 0.000 60.858) 60.858 16.492 ( -0.000 0.000 13.486) 13.486 16.492 ( -0.000 0.000 13.486) 13.486 21.119 ( 0.000 -0.000 -4.675) 4.675 ======================= Grid point 61 (46/220) ======================= q-point: ( 0.21 0.16 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.84e-05 1.97e-04 Number of triplets: 1810 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 3.549 ( -0.739 0.739 32.699) 32.716 3.557 ( -1.025 1.025 34.967) 34.997 5.402 ( -12.869 12.869 54.575) 57.529 16.651 ( 0.305 -0.305 14.161) 14.167 16.665 ( -0.860 0.860 13.922) 13.975 21.054 ( 0.352 -0.352 -6.016) 6.037 ======================= Grid point 62 (47/220) ======================= q-point: ( 0.26 0.16 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.84e-05 1.97e-04 Number of triplets: 1810 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 3.917 ( -0.226 0.226 27.985) 27.987 3.991 ( -1.110 1.110 34.459) 34.495 6.363 ( -18.714 18.714 44.561) 51.828 16.806 ( 0.874 -0.874 14.510) 14.562 16.848 ( -0.844 0.844 13.447) 13.500 20.958 ( 1.094 -1.094 -7.675) 7.830 ======================= Grid point 63 (48/220) ======================= q-point: ( 0.32 0.16 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.84e-05 1.97e-04 Number of triplets: 1810 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 4.210 ( 0.963 -0.963 23.504) 23.543 4.402 ( 0.636 -0.636 34.331) 34.343 7.292 ( -20.868 20.868 34.041) 45.053 16.947 ( 1.816 -1.816 14.983) 15.202 17.009 ( 0.207 -0.207 12.283) 12.287 20.825 ( 1.877 -1.877 -8.978) 9.362 ======================= Grid point 64 (49/220) ======================= q-point: ( 0.37 0.16 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.84e-05 1.97e-04 Number of triplets: 1810 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 4.423 ( 2.435 -2.435 19.621) 19.921 4.758 ( 3.367 -3.367 34.260) 34.589 8.119 ( -20.613 20.613 23.713) 37.578 17.073 ( 2.886 -2.886 16.060) 16.571 17.118 ( 2.092 -2.092 10.708) 11.109 20.665 ( 2.474 -2.474 -9.318) 9.953 ======================= Grid point 65 (50/220) ======================= q-point: ( 0.42 0.16 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.84e-05 1.97e-04 Number of triplets: 1810 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 4.557 ( 4.007 -4.007 16.360) 17.314 5.044 ( 6.372 -6.372 34.052) 35.224 8.797 ( -18.354 18.354 13.517) 29.265 17.158 ( 4.310 -4.310 8.960) 10.837 17.193 ( 3.813 -3.813 17.967) 18.759 20.499 ( 2.600 -2.600 -8.388) 9.158 ======================= Grid point 66 (51/220) ======================= q-point: ( 0.47 0.16 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.84e-05 1.97e-04 Number of triplets: 1810 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 4.619 ( 5.647 -5.647 13.535) 15.716 5.257 ( 9.236 -9.236 33.586) 36.037 9.280 ( -14.149 14.149 3.357) 20.290 17.128 ( 6.236 -6.236 7.181) 11.373 17.319 ( 4.560 -4.560 20.497) 21.488 20.357 ( 1.906 -1.906 -6.378) 6.924 ======================= Grid point 67 (52/220) ======================= q-point: ( 0.53 0.16 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.84e-05 1.97e-04 Number of triplets: 1810 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 4.610 ( 7.377 -7.377 10.887) 15.079 5.400 ( 11.775 -11.775 32.829) 36.811 9.526 ( -8.164 8.164 -6.447) 13.224 17.041 ( 7.355 -7.355 5.410) 11.724 17.459 ( 5.362 -5.362 22.992) 24.210 20.270 ( 0.214 -0.214 -4.036) 4.047 ======================= Grid point 68 (53/220) ======================= q-point: (-0.42 0.16 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.84e-05 1.97e-04 Number of triplets: 1810 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 4.528 ( 9.197 -9.197 8.203) 15.377 5.476 ( 13.981 -13.981 31.792) 37.439 9.507 ( -0.977 0.977 -15.033) 15.097 16.918 ( 7.440 -7.440 3.648) 11.136 17.599 ( 6.615 -6.615 24.453) 26.181 20.256 ( -2.255 2.255 -2.344) 3.958 ======================= Grid point 69 (54/220) ======================= q-point: (-0.37 0.16 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.84e-05 1.97e-04 Number of triplets: 1810 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 4.370 ( 11.070 -11.070 5.396) 16.559 5.489 ( 15.991 -15.991 30.390) 37.881 9.226 ( 6.562 -6.562 -21.353) 23.283 16.785 ( 6.630 -6.630 1.945) 9.576 17.707 ( 8.594 -8.594 23.800) 26.724 20.318 ( -4.911 4.911 -1.794) 7.173 ======================= Grid point 70 (55/220) ======================= q-point: (-0.32 0.16 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.84e-05 1.97e-04 Number of triplets: 1810 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 4.136 ( 12.939 -12.939 2.574) 18.478 5.436 ( 18.020 -18.020 28.192) 38.003 8.714 ( 13.809 -13.809 -24.555) 31.374 16.658 ( 5.352 -5.352 0.467) 7.584 17.738 ( 11.117 -11.117 20.311) 25.685 20.438 ( -7.055 7.055 -1.948) 10.166 ======================= Grid point 71 (56/220) ======================= q-point: (-0.26 0.16 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.84e-05 1.97e-04 Number of triplets: 1810 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 3.827 ( 14.742 -14.742 0.133) 20.849 5.297 ( 20.239 -20.239 24.060) 37.392 8.023 ( 20.605 -20.605 -23.668) 37.541 16.547 ( 4.129 -4.129 -0.519) 5.862 17.653 ( 13.497 -13.497 14.184) 23.781 20.595 ( -8.146 8.146 -1.928) 11.681 ======================= Grid point 72 (57/220) ======================= q-point: (-0.21 0.16 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.84e-05 1.97e-04 Number of triplets: 1810 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 3.454 ( 16.396 -16.396 -1.139) 23.215 5.033 ( 22.665 -22.665 15.571) 35.636 7.222 ( 27.075 -27.075 -16.517) 41.700 16.452 ( 3.355 -3.355 -0.736) 4.801 17.441 ( 14.931 -14.931 6.747) 22.167 20.767 ( -8.014 8.014 -1.226) 11.399 ======================= Grid point 73 (58/220) ======================= q-point: (-0.16 0.16 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.84e-05 1.97e-04 Number of triplets: 1000 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 3.044 ( 17.709 -17.709 -0.000) 25.045 4.569 ( 25.323 -25.323 -0.000) 35.812 6.410 ( 32.999 -32.999 -0.000) 46.667 16.371 ( 3.146 -3.146 -0.000) 4.449 17.126 ( 14.886 -14.886 -0.000) 21.052 20.936 ( -6.880 6.880 0.000) 9.730 ======================= Grid point 80 (59/220) ======================= q-point: ( 0.21 0.21 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.84e-05 1.97e-04 Number of triplets: 550 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 3.910 ( -0.000 0.000 29.886) 29.886 3.910 ( -0.000 0.000 29.886) 29.886 5.924 ( -0.000 0.000 56.314) 56.314 16.821 ( -0.000 0.000 14.252) 14.252 16.821 ( -0.000 0.000 14.252) 14.252 20.986 ( 0.000 -0.000 -6.714) 6.714 ======================= Grid point 81 (60/220) ======================= q-point: ( 0.26 0.21 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.84e-05 1.97e-04 Number of triplets: 1810 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 4.237 ( 0.241 -0.241 26.086) 26.088 4.288 ( -3.613 3.613 27.519) 27.989 6.640 ( -6.410 6.410 50.862) 51.664 16.986 ( 0.107 -0.107 14.086) 14.087 16.992 ( -0.459 0.459 13.691) 13.706 20.891 ( 0.867 -0.867 -7.896) 7.991 ======================= Grid point 82 (61/220) ======================= q-point: ( 0.32 0.21 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.84e-05 1.97e-04 Number of triplets: 1810 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 4.505 ( 1.093 -1.093 22.186) 22.240 4.711 ( -4.947 4.947 26.922) 27.817 7.378 ( -9.705 9.705 41.845) 44.038 17.146 ( 0.339 -0.339 14.259) 14.267 17.155 ( -0.145 0.145 12.479) 12.481 20.762 ( 1.683 -1.683 -8.984) 9.294 ======================= Grid point 83 (62/220) ======================= q-point: ( 0.37 0.21 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.84e-05 1.97e-04 Number of triplets: 1810 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 4.705 ( 2.262 -2.262 18.670) 18.942 5.132 ( -3.378 3.378 27.620) 28.030 8.056 ( -11.391 11.391 31.069) 34.997 17.282 ( 1.088 -1.088 10.904) 11.012 17.305 ( 0.832 -0.832 15.252) 15.297 20.608 ( 2.096 -2.096 -9.415) 9.870 ======================= Grid point 84 (63/220) ======================= q-point: ( 0.42 0.21 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.84e-05 1.97e-04 Number of triplets: 1810 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 4.837 ( 3.595 -3.595 15.666) 16.470 5.505 ( 0.004 -0.004 28.921) 28.921 8.625 ( -11.665 11.665 19.477) 25.524 17.353 ( 3.060 -3.060 9.204) 10.170 17.467 ( 1.467 -1.467 17.237) 17.361 20.451 ( 2.006 -2.006 -8.890) 9.332 ======================= Grid point 85 (64/220) ======================= q-point: ( 0.47 0.21 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.84e-05 1.97e-04 Number of triplets: 1810 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 4.903 ( 5.069 -5.069 13.057) 14.895 5.803 ( 4.063 -4.063 30.110) 30.653 9.045 ( -10.302 10.302 7.757) 16.505 17.352 ( 5.318 -5.318 7.510) 10.628 17.642 ( 2.152 -2.152 19.906) 20.138 20.313 ( 1.372 -1.372 -7.547) 7.792 ======================= Grid point 86 (65/220) ======================= q-point: ( 0.53 0.21 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.84e-05 1.97e-04 Number of triplets: 1810 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 4.904 ( 6.722 -6.722 10.626) 14.257 6.018 ( 7.996 -7.996 30.664) 32.682 9.278 ( -7.146 7.146 -3.270) 10.622 17.282 ( 7.285 -7.285 5.847) 11.846 17.831 ( 3.013 -3.013 22.473) 22.873 20.215 ( 0.154 -0.154 -5.975) 5.979 ======================= Grid point 87 (66/220) ======================= q-point: (-0.42 0.21 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.84e-05 1.97e-04 Number of triplets: 1810 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 4.836 ( 8.572 -8.572 8.186) 14.628 6.148 ( 11.358 -11.358 30.227) 34.230 9.298 ( -2.403 2.403 -12.435) 12.890 17.154 ( 8.455 -8.455 4.194) 12.672 18.018 ( 4.393 -4.393 23.778) 24.576 20.169 ( -1.628 1.628 -4.884) 5.399 ======================= Grid point 88 (67/220) ======================= q-point: (-0.37 0.21 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.84e-05 1.97e-04 Number of triplets: 1810 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 4.693 ( 10.573 -10.573 5.664) 15.989 6.194 ( 14.033 -14.033 28.321) 34.582 9.104 ( 3.369 -3.369 -18.319) 18.928 16.993 ( 8.568 -8.568 2.582) 12.388 18.165 ( 6.657 -6.657 22.439) 24.334 20.178 ( -3.853 3.853 -4.360) 6.979 ======================= Grid point 89 (68/220) ======================= q-point: (-0.32 0.21 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.84e-05 1.97e-04 Number of triplets: 1810 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 4.473 ( 12.596 -12.596 3.161) 18.092 6.148 ( 16.158 -16.158 23.877) 33.050 8.726 ( 9.578 -9.578 -19.348) 23.618 16.822 ( 7.691 -7.691 1.163) 10.939 18.211 ( 9.715 -9.715 17.341) 22.124 20.249 ( -6.161 6.161 -3.553) 9.410 ======================= Grid point 90 (69/220) ======================= q-point: (-0.26 0.21 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.84e-05 1.97e-04 Number of triplets: 1810 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 4.180 ( 14.435 -14.435 1.034) 20.441 5.980 ( 18.025 -18.025 14.874) 29.514 8.228 ( 15.860 -15.860 -13.590) 26.225 16.666 ( 6.195 -6.195 0.206) 8.764 18.103 ( 12.697 -12.697 8.996) 20.084 20.382 ( -7.851 7.851 -1.880) 11.261 ======================= Grid point 91 (70/220) ======================= q-point: (-0.21 0.21 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.84e-05 1.97e-04 Number of triplets: 1000 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 3.829 ( 15.813 -15.813 -0.000) 22.363 5.627 ( 20.057 -20.057 -0.000) 28.365 7.699 ( 21.892 -21.892 -0.000) 30.959 16.541 ( 4.600 -4.600 -0.000) 6.505 17.833 ( 14.606 -14.606 -0.000) 20.655 20.565 ( -8.443 8.443 0.000) 11.940 ======================= Grid point 100 (71/220) ======================= q-point: ( 0.26 0.26 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.84e-05 1.97e-04 Number of triplets: 550 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 4.529 ( -0.000 0.000 23.065) 23.065 4.529 ( -0.000 0.000 23.065) 23.065 7.176 ( -0.000 0.000 50.366) 50.366 17.144 ( -0.000 0.000 13.056) 13.056 17.144 ( -0.000 0.000 13.056) 13.056 20.806 ( 0.000 -0.000 -8.584) 8.584 ======================= Grid point 101 (72/220) ======================= q-point: ( 0.32 0.26 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.84e-05 1.97e-04 Number of triplets: 1810 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 4.772 ( 0.691 -0.691 19.724) 19.749 4.849 ( -5.476 5.476 20.551) 21.962 7.767 ( -2.071 2.071 45.058) 45.153 17.293 ( -0.173 0.173 11.803) 11.806 17.298 ( -0.528 0.528 12.342) 12.364 20.688 ( 1.082 -1.082 -9.303) 9.428 ======================= Grid point 102 (73/220) ======================= q-point: ( 0.37 0.26 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.84e-05 1.97e-04 Number of triplets: 1810 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 4.958 ( 1.630 -1.630 16.573) 16.733 5.253 ( -8.603 8.603 19.492) 22.977 8.304 ( -2.486 2.486 36.844) 37.012 17.422 ( 0.302 -0.302 10.228) 10.237 17.462 ( -1.175 1.175 12.549) 12.658 20.543 ( 1.774 -1.774 -9.544) 9.869 ======================= Grid point 103 (74/220) ======================= q-point: ( 0.42 0.26 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.84e-05 1.97e-04 Number of triplets: 1810 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 5.085 ( 2.721 -2.721 13.808) 14.334 5.688 ( -8.402 8.402 19.837) 23.123 8.735 ( -2.358 2.358 26.561) 26.770 17.512 ( 1.596 -1.596 8.566) 8.858 17.649 ( -1.586 1.586 13.930) 14.110 20.390 ( 1.826 -1.826 -9.081) 9.441 ======================= Grid point 104 (75/220) ======================= q-point: ( 0.47 0.26 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.84e-05 1.97e-04 Number of triplets: 1810 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 5.154 ( 3.971 -3.971 11.371) 12.682 6.094 ( -5.472 5.472 21.180) 22.549 9.029 ( -1.912 1.912 14.928) 15.171 17.543 ( 3.584 -3.584 6.943) 8.596 17.863 ( -1.592 1.592 16.197) 16.352 20.251 ( 1.302 -1.302 -8.074) 8.281 ======================= Grid point 105 (76/220) ======================= q-point: ( 0.53 0.26 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.84e-05 1.97e-04 Number of triplets: 1810 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 5.164 ( 5.439 -5.439 9.077) 11.898 6.428 ( -0.884 0.884 22.735) 22.769 9.169 ( -0.991 0.991 3.135) 3.434 17.504 ( 5.863 -5.863 5.373) 9.881 18.099 ( -1.036 1.036 18.472) 18.530 20.143 ( 0.370 -0.370 -7.002) 7.022 ======================= Grid point 106 (77/220) ======================= q-point: ( 0.58 0.26 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.84e-05 1.97e-04 Number of triplets: 1810 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 5.109 ( 7.161 -7.161 6.763) 12.178 6.660 ( 4.262 -4.262 23.341) 24.107 9.150 ( 0.643 -0.643 -6.888) 6.948 17.396 ( 7.873 -7.873 3.821) 11.772 18.333 ( 0.346 -0.346 19.395) 19.402 20.071 ( -0.895 0.895 -6.287) 6.413 ======================= Grid point 107 (78/220) ======================= q-point: (-0.37 0.26 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.84e-05 1.97e-04 Number of triplets: 1810 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 4.985 ( 9.111 -9.111 4.375) 13.607 6.767 ( 9.062 -9.062 21.202) 24.775 8.988 ( 3.137 -3.137 -12.461) 13.228 17.232 ( 9.076 -9.076 2.296) 13.039 18.515 ( 2.913 -2.913 17.158) 17.646 20.042 ( -2.637 2.637 -5.490) 6.637 ======================= Grid point 108 (79/220) ======================= q-point: (-0.32 0.26 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.84e-05 1.97e-04 Number of triplets: 1810 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 4.784 ( 11.168 -11.168 2.014) 15.922 6.718 ( 12.937 -12.937 13.753) 22.888 8.734 ( 6.580 -6.580 -10.492) 14.024 17.035 ( 9.136 -9.136 0.934) 12.954 18.570 ( 6.623 -6.623 10.158) 13.817 20.076 ( -4.878 4.878 -3.229) 7.616 ======================= Grid point 109 (80/220) ======================= q-point: (-0.26 0.26 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.84e-05 1.97e-04 Number of triplets: 1000 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 4.511 ( 13.078 -13.078 -0.000) 18.496 6.466 ( 15.752 -15.752 -0.000) 22.276 8.461 ( 10.973 -10.973 -0.000) 15.518 16.836 ( 8.057 -8.057 -0.000) 11.394 18.431 ( 10.275 -10.275 -0.000) 14.531 20.196 ( -6.809 6.809 0.000) 9.630 ======================= Grid point 120 (81/220) ======================= q-point: ( 0.32 0.32 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.84e-05 1.97e-04 Number of triplets: 550 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 4.995 ( -0.000 0.000 16.818) 16.818 4.995 ( -0.000 0.000 16.818) 16.818 8.270 ( -0.000 0.000 42.763) 42.763 17.422 ( -0.000 0.000 10.532) 10.532 17.422 ( -0.000 0.000 10.532) 10.532 20.590 ( 0.000 -0.000 -9.684) 9.684 ======================= Grid point 121 (82/220) ======================= q-point: ( 0.37 0.32 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.84e-05 1.97e-04 Number of triplets: 1810 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 5.166 ( 0.816 -0.816 13.961) 14.009 5.257 ( -6.681 6.681 14.404) 17.226 8.733 ( 0.830 -0.830 37.072) 37.091 17.537 ( -0.022 0.022 8.968) 8.968 17.556 ( -1.550 1.550 9.597) 9.844 20.464 ( 1.016 -1.016 -9.636) 9.743 ======================= Grid point 122 (83/220) ======================= q-point: ( 0.42 0.32 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.84e-05 1.97e-04 Number of triplets: 1810 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 5.284 ( 1.708 -1.708 11.389) 11.643 5.632 ( -11.231 11.231 12.990) 20.518 9.082 ( 2.732 -2.732 29.146) 29.401 17.629 ( 0.501 -0.501 7.343) 7.377 17.726 ( -3.373 3.373 9.861) 10.954 20.324 ( 1.517 -1.517 -8.926) 9.180 ======================= Grid point 123 (84/220) ======================= q-point: ( 0.47 0.32 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.84e-05 1.97e-04 Number of triplets: 1810 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 5.352 ( 2.730 -2.730 9.086) 9.873 6.065 ( -12.543 12.543 12.532) 21.718 9.281 ( 4.815 -4.815 19.654) 20.800 17.680 ( 1.794 -1.794 5.776) 6.309 17.945 ( -4.804 4.804 11.095) 13.010 20.190 ( 1.443 -1.443 -7.732) 7.997 ======================= Grid point 124 (85/220) ======================= q-point: ( 0.53 0.32 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.84e-05 1.97e-04 Number of triplets: 1810 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 5.368 ( 3.976 -3.976 6.892) 8.895 6.491 ( -10.774 10.774 12.695) 19.832 9.317 ( 6.550 -6.550 9.523) 13.286 17.675 ( 3.783 -3.783 4.274) 6.847 18.205 ( -5.340 5.340 12.414) 14.531 20.078 ( 0.994 -0.994 -6.491) 6.642 ======================= Grid point 125 (86/220) ======================= q-point: ( 0.58 0.32 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.84e-05 1.97e-04 Number of triplets: 1810 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 5.325 ( 5.503 -5.503 4.652) 9.066 6.846 ( -6.469 6.469 12.521) 15.507 9.207 ( 7.482 -7.482 0.505) 10.593 17.601 ( 6.087 -6.087 2.794) 9.050 18.471 ( -4.576 4.576 12.311) 13.908 19.993 ( 0.315 -0.315 -5.418) 5.436 ======================= Grid point 126 (87/220) ======================= q-point: (-0.37 0.32 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.84e-05 1.97e-04 Number of triplets: 1810 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 5.217 ( 7.297 -7.297 2.319) 10.576 7.061 ( -0.127 0.127 9.556) 9.557 9.005 ( 7.183 -7.183 -4.111) 10.959 17.457 ( 8.120 -8.120 1.329) 11.561 18.680 ( -2.078 2.078 8.661) 9.146 19.943 ( -0.862 0.862 -3.683) 3.880 ======================= Grid point 127 (88/220) ======================= q-point: (-0.32 0.32 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.84e-05 1.97e-04 Number of triplets: 1000 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 5.036 ( 9.260 -9.260 -0.000) 13.095 7.041 ( 7.220 -7.220 -0.000) 10.211 8.817 ( 6.077 -6.077 -0.000) 8.594 17.259 ( 9.273 -9.273 -0.000) 13.114 18.736 ( 2.204 -2.204 -0.000) 3.116 19.962 ( -2.905 2.905 0.000) 4.108 ======================= Grid point 140 (89/220) ======================= q-point: ( 0.37 0.37 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.84e-05 1.97e-04 Number of triplets: 550 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 5.323 ( -0.000 0.000 11.303) 11.303 5.323 ( -0.000 0.000 11.303) 11.303 9.163 ( -0.000 0.000 33.144) 33.144 17.633 ( -0.000 0.000 7.433) 7.433 17.633 ( -0.000 0.000 7.433) 7.433 20.364 ( 0.000 -0.000 -9.300) 9.300 ======================= Grid point 141 (90/220) ======================= q-point: ( 0.42 0.37 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.84e-05 1.97e-04 Number of triplets: 1810 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 5.431 ( 0.772 -0.772 8.852) 8.919 5.530 ( -7.426 7.426 9.070) 13.876 9.485 ( 2.761 -2.761 26.731) 27.015 17.711 ( 0.023 -0.023 5.851) 5.851 17.744 ( -2.761 2.761 6.454) 7.543 20.251 ( 0.822 -0.822 -8.259) 8.340 ======================= Grid point 142 (91/220) ======================= q-point: ( 0.47 0.37 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.84e-05 1.97e-04 Number of triplets: 1810 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 5.495 ( 1.588 -1.588 6.633) 7.003 5.869 ( -12.841 12.841 7.400) 19.610 9.649 ( 6.169 -6.169 18.834) 20.757 17.765 ( 0.539 -0.539 4.333) 4.399 17.919 ( -5.687 5.687 6.428) 10.296 20.138 ( 1.245 -1.245 -6.621) 6.851 ======================= Grid point 143 (92/220) ======================= q-point: ( 0.53 0.37 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.84e-05 1.97e-04 Number of triplets: 1810 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 5.511 ( 2.599 -2.599 4.504) 5.813 6.281 ( -15.084 15.084 6.025) 22.167 9.637 ( 9.367 -9.367 10.485) 16.894 17.781 ( 1.822 -1.822 2.878) 3.863 18.155 ( -7.788 7.788 6.437) 12.757 20.040 ( 1.369 -1.369 -4.746) 5.125 ======================= Grid point 144 (93/220) ======================= q-point: ( 0.58 0.37 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.84e-05 1.97e-04 Number of triplets: 1810 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 5.476 ( 3.902 -3.902 2.309) 5.982 6.689 ( -13.958 13.958 4.209) 20.184 9.468 ( 11.477 -11.477 3.283) 16.559 17.742 ( 3.823 -3.823 1.438) 5.595 18.415 ( -8.253 8.253 4.929) 12.669 19.964 ( 1.307 -1.307 -2.757) 3.319 ======================= Grid point 145 (94/220) ======================= q-point: (-0.37 0.37 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.84e-05 1.97e-04 Number of triplets: 1000 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 5.380 ( 5.498 -5.498 -0.000) 7.775 6.996 ( -9.132 9.132 0.000) 12.915 9.210 ( 11.170 -11.170 -0.000) 15.797 17.634 ( 6.141 -6.141 -0.000) 8.684 18.625 ( -6.402 6.402 0.000) 9.054 19.921 ( 0.738 -0.738 -0.000) 1.043 ======================= Grid point 160 (95/220) ======================= q-point: ( 0.42 0.42 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.84e-05 1.97e-04 Number of triplets: 550 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 5.530 ( -0.000 0.000 6.463) 6.463 5.530 ( -0.000 0.000 6.463) 6.463 9.804 ( -0.000 0.000 21.249) 21.249 17.770 ( -0.000 0.000 4.318) 4.318 17.770 ( -0.000 0.000 4.318) 4.318 20.171 ( 0.000 -0.000 -6.889) 6.889 ======================= Grid point 161 (96/220) ======================= q-point: ( 0.47 0.42 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.84e-05 1.97e-04 Number of triplets: 1810 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 5.584 ( 0.684 -0.684 4.277) 4.385 5.686 ( -7.840 7.840 4.364) 11.915 9.967 ( 3.923 -3.923 14.114) 15.165 17.812 ( 0.016 -0.016 2.844) 2.844 17.858 ( -3.796 3.796 3.233) 6.267 20.093 ( 0.669 -0.669 -4.865) 4.956 ======================= Grid point 162 (97/220) ======================= q-point: ( 0.53 0.42 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.84e-05 1.97e-04 Number of triplets: 1810 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 5.597 ( 1.472 -1.472 2.175) 3.011 5.983 ( -13.601 13.601 2.400) 19.384 9.949 ( 7.915 -7.915 6.532) 12.960 17.832 ( 0.522 -0.522 1.422) 1.602 18.022 ( -7.253 7.253 2.268) 10.505 20.028 ( 1.150 -1.150 -2.495) 2.978 ======================= Grid point 163 (98/220) ======================= q-point: (-0.42 -0.58 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.84e-05 1.97e-04 Number of triplets: 1000 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 5.564 ( 2.531 -2.531 -0.000) 3.579 6.351 ( -15.927 15.927 0.000) 22.524 9.761 ( 10.929 -10.929 -0.000) 15.456 17.815 ( 1.813 -1.813 -0.000) 2.565 18.232 ( -9.076 9.076 0.000) 12.836 19.982 ( 1.459 -1.459 -0.000) 2.064 ======================= Grid point 181 (99/220) ======================= q-point: ( 0.47 0.47 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.84e-05 1.97e-04 Number of triplets: 550 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 5.629 ( -0.000 0.000 2.097) 2.097 5.629 ( -0.000 0.000 2.097) 2.097 10.142 ( -0.000 0.000 7.358) 7.358 17.837 ( -0.000 0.000 1.404) 1.404 17.837 ( -0.000 0.000 1.404) 1.404 20.057 ( 0.000 -0.000 -2.567) 2.567 ======================= Grid point 182 (100/220) ======================= q-point: (-0.47 -0.53 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.84e-05 1.97e-04 Number of triplets: 1000 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 5.634 ( 0.644 -0.644 -0.000) 0.911 5.737 ( -7.974 7.974 0.000) 11.277 10.134 ( 4.320 -4.320 -0.000) 6.109 17.846 ( 0.007 -0.007 -0.000) 0.010 17.895 ( -4.215 4.215 0.000) 5.961 20.034 ( 0.621 -0.621 -0.000) 0.878 ======================= Grid point 406 (101/220) ======================= q-point: ( 0.16 0.11 0.05) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.84e-05 1.97e-04 Number of triplets: 1810 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.984 ( -0.000 -5.715 42.019) 42.406 2.553 ( -0.000 26.378 37.022) 45.458 3.661 ( -0.000 38.010 53.323) 65.484 16.181 ( -0.000 -0.992 9.130) 9.184 16.283 ( -0.000 6.417 10.818) 12.578 21.214 ( 0.000 -0.080 -3.203) 3.204 ======================= Grid point 407 (102/220) ======================= q-point: ( 0.21 0.11 0.05) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.84e-05 1.97e-04 Number of triplets: 3430 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.456 ( -8.139 -2.401 36.514) 37.487 3.181 ( 14.407 26.581 33.625) 45.219 4.837 ( -22.828 36.350 45.620) 62.639 16.288 ( -2.269 -1.579 9.214) 9.620 16.500 ( 2.566 9.205 12.536) 15.763 21.164 ( -0.759 -1.620 -4.717) 5.045 ======================= Grid point 408 (103/220) ======================= q-point: ( 0.26 0.11 0.05) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.84e-05 1.97e-04 Number of triplets: 3430 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.940 ( -9.893 -1.653 31.312) 32.879 3.652 ( 18.880 23.957 30.079) 42.839 6.047 ( -29.506 33.179 37.620) 58.196 16.404 ( -3.596 -2.727 8.725) 9.823 16.718 ( 6.189 10.675 13.070) 17.974 21.079 ( -0.773 -3.351 -6.490) 7.345 ======================= Grid point 409 (104/220) ======================= q-point: ( 0.32 0.11 0.05) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.84e-05 1.97e-04 Number of triplets: 3430 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 3.369 ( -8.470 -1.965 26.902) 28.273 4.010 ( 20.540 20.241 26.410) 39.103 7.163 ( -30.217 29.251 30.195) 51.773 16.508 ( -3.869 -3.974 8.146) 9.855 16.899 ( 10.259 10.609 12.511) 19.347 20.950 ( 0.038 -4.921 -7.971) 9.368 ======================= Grid point 410 (105/220) ======================= q-point: ( 0.37 0.11 0.05) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.84e-05 1.97e-04 Number of triplets: 3430 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 3.718 ( -5.551 -2.490 23.095) 23.883 4.268 ( 21.391 16.224 23.344) 35.577 8.134 ( -28.245 24.605 22.883) 43.896 16.592 ( -3.248 -4.791 7.938) 9.825 17.013 ( 13.978 9.283 11.244) 20.199 20.780 ( 1.314 -5.912 -8.563) 10.488 ======================= Grid point 411 (106/220) ======================= q-point: ( 0.42 0.11 0.05) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.84e-05 1.97e-04 Number of triplets: 3430 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 3.981 ( -1.964 -2.718 19.506) 19.792 4.440 ( 21.842 12.110 21.280) 32.811 8.923 ( -24.361 19.010 15.196) 34.435 16.661 ( -2.005 -4.863 8.289) 9.817 17.053 ( 16.539 7.262 9.840) 20.569 20.591 ( 2.321 -5.848 -7.805) 10.025 ======================= Grid point 412 (107/220) ======================= q-point: ( 0.47 0.11 0.05) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.84e-05 1.97e-04 Number of triplets: 3430 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 4.157 ( 2.017 -2.266 15.656) 15.947 4.543 ( 21.899 7.701 20.403) 30.906 9.490 ( -18.583 12.197 6.797) 23.244 16.721 ( -0.278 -4.073 8.695) 9.606 17.035 ( 17.303 5.017 9.129) 20.196 20.422 ( 2.203 -4.386 -5.605) 7.450 ======================= Grid point 413 (108/220) ======================= q-point: ( 0.53 0.11 0.05) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.84e-05 1.97e-04 Number of triplets: 3430 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 4.246 ( 6.458 -0.917 11.213) 12.972 4.590 ( 21.431 2.693 20.656) 29.887 9.789 ( -10.986 4.230 -2.186) 11.973 16.769 ( 2.631 -1.897 7.173) 7.872 16.997 ( 15.401 2.109 10.854) 18.959 20.320 ( 0.485 -1.640 -2.478) 3.011 ======================= Grid point 426 (109/220) ======================= q-point: ( 0.21 0.16 0.05) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.84e-05 1.97e-04 Number of triplets: 1810 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.954 ( -0.000 -10.421 39.574) 40.923 3.384 ( -0.000 19.937 33.451) 38.941 4.908 ( -0.000 26.373 52.828) 59.046 16.439 ( -0.000 -3.815 12.548) 13.115 16.575 ( -0.000 6.917 13.722) 15.367 21.114 ( 0.000 -0.802 -5.292) 5.353 ======================= Grid point 427 (110/220) ======================= q-point: ( 0.26 0.16 0.05) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.84e-05 1.97e-04 Number of triplets: 3430 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 3.327 ( -5.806 -8.993 36.378) 37.920 3.927 ( 11.181 21.238 29.767) 38.238 5.895 ( -15.817 26.540 44.541) 54.208 16.546 ( -2.413 -5.473 12.435) 13.799 16.819 ( 3.691 9.760 14.307) 17.708 21.026 ( -0.286 -2.432 -6.915) 7.335 ======================= Grid point 428 (111/220) ======================= q-point: ( 0.32 0.16 0.05) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.84e-05 1.97e-04 Number of triplets: 3430 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 3.706 ( -6.615 -8.328 32.453) 34.152 4.331 ( 16.994 18.940 27.786) 37.677 6.898 ( -22.807 25.273 35.022) 48.841 16.654 ( -3.699 -7.066 12.243) 14.611 17.039 ( 8.311 11.054 13.952) 19.645 20.902 ( -0.219 -3.902 -8.404) 9.268 ======================= Grid point 429 (112/220) ======================= q-point: ( 0.37 0.16 0.05) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.84e-05 1.97e-04 Number of triplets: 3430 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 4.034 ( -4.454 -7.643 28.065) 29.426 4.633 ( 19.582 14.761 26.937) 36.427 7.817 ( -24.652 22.822 25.709) 42.303 16.752 ( -3.815 -8.211 12.338) 15.304 17.200 ( 12.951 10.622 13.029) 21.220 20.746 ( 0.273 -4.847 -9.123) 10.334 ======================= Grid point 430 (113/220) ======================= q-point: ( 0.42 0.16 0.05) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.84e-05 1.97e-04 Number of triplets: 3430 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 4.283 ( -0.624 -6.387 23.269) 24.138 4.856 ( 20.408 9.487 27.172) 35.282 8.595 ( -23.401 19.159 16.538) 34.470 16.840 ( -2.943 -8.589 12.698) 15.610 17.288 ( 16.641 8.799 12.202) 22.433 20.576 ( 0.909 -4.980 -8.612) 9.990 ======================= Grid point 431 (114/220) ======================= q-point: ( 0.47 0.16 0.05) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.84e-05 1.97e-04 Number of triplets: 3430 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 4.442 ( 3.964 -4.663 18.398) 19.389 5.017 ( 20.305 3.788 27.986) 34.783 9.185 ( -19.704 14.135 7.220) 25.301 16.914 ( -0.891 -7.941 12.378) 14.733 17.312 ( 18.195 5.996 12.672) 22.970 20.418 ( 1.084 -4.055 -6.814) 8.003 ======================= Grid point 432 (115/220) ======================= q-point: ( 0.53 0.16 0.05) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.84e-05 1.97e-04 Number of triplets: 3430 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 4.513 ( 8.579 -3.062 13.902) 16.620 5.126 ( 19.959 -1.588 28.638) 34.943 9.542 ( -13.784 7.742 -2.209) 15.963 16.951 ( 3.602 -5.613 9.365) 11.497 17.322 ( 15.873 1.940 16.181) 22.749 20.308 ( 0.193 -2.032 -4.231) 4.698 ======================= Grid point 433 (116/220) ======================= q-point: (-0.42 0.16 0.05) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.84e-05 1.97e-04 Number of triplets: 3430 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 4.497 ( 12.809 -2.037 9.916) 16.326 5.183 ( 19.802 -6.233 28.748) 35.460 9.629 ( -6.111 0.416 -11.124) 12.699 16.913 ( 8.706 -2.425 4.963) 10.310 17.375 ( 11.664 -2.588 20.682) 23.886 20.274 ( -1.889 0.747 -1.829) 2.733 ======================= Grid point 434 (117/220) ======================= q-point: (-0.37 0.16 0.05) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.84e-05 1.97e-04 Number of triplets: 3430 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 4.398 ( 16.587 -1.627 6.276) 17.809 5.189 ( 19.994 -10.230 28.326) 36.149 9.436 ( 2.434 -7.004 -18.532) 19.960 16.822 ( 10.434 -0.250 2.050) 10.636 17.453 ( 10.183 -6.054 22.367) 25.311 20.325 ( -4.600 3.599 -0.503) 5.862 ======================= Grid point 435 (118/220) ======================= q-point: (-0.32 0.16 0.05) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.84e-05 1.97e-04 Number of triplets: 3430 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 4.217 ( 20.016 -1.665 2.841) 20.285 5.137 ( 20.617 -13.896 27.392) 36.993 8.986 ( 10.993 -13.759 -23.608) 29.454 16.720 ( 10.012 1.271 0.106) 10.093 17.500 ( 10.877 -9.102 21.088) 25.414 20.445 ( -7.029 5.812 -0.420) 9.130 ======================= Grid point 436 (119/220) ======================= q-point: (-0.26 0.16 0.05) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.84e-05 1.97e-04 Number of triplets: 3430 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 3.958 ( 23.257 -1.950 -0.274) 23.341 5.017 ( 21.759 -17.509 25.642) 37.915 8.320 ( 19.201 -19.566 -25.864) 37.689 16.623 ( 9.080 2.295 -1.220) 9.445 17.467 ( 12.449 -11.799 17.217) 24.302 20.605 ( -8.447 6.931 -0.959) 10.968 ======================= Grid point 437 (120/220) ======================= q-point: (-0.21 0.16 0.05) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.84e-05 1.97e-04 Number of triplets: 3430 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 3.624 ( 26.493 -2.257 -2.559) 26.711 4.809 ( 23.439 -21.129 22.125) 38.540 7.490 ( 27.184 -24.572 -24.523) 44.093 16.532 ( 8.461 2.687 -1.802) 9.058 17.332 ( 13.966 -13.550 11.507) 22.607 20.774 ( -8.595 6.841 -1.281) 11.060 ======================= Grid point 438 (121/220) ======================= q-point: (-0.16 0.16 0.05) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.84e-05 1.97e-04 Number of triplets: 3430 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 3.232 ( 29.873 -2.221 -3.002) 30.106 4.475 ( 25.567 -24.426 14.608) 38.258 6.559 ( 35.120 -29.070 -17.262) 48.749 16.444 ( 8.409 2.476 -1.426) 8.881 17.099 ( 14.726 -13.758 5.249) 20.825 20.931 ( -7.678 5.699 -0.920) 9.606 ======================= Grid point 439 (122/220) ======================= q-point: (-0.11 0.16 0.05) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.84e-05 1.97e-04 Number of triplets: 1810 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.819 ( 33.392 -1.101 -0.000) 33.410 3.953 ( 28.558 -26.607 -0.000) 39.032 5.628 ( 42.165 -33.206 -0.000) 53.671 16.361 ( 8.788 1.974 -0.000) 9.007 16.803 ( 14.295 -12.213 -0.000) 18.802 21.063 ( -6.204 3.817 0.000) 7.284 ======================= Grid point 446 (123/220) ======================= q-point: ( 0.26 0.21 0.05) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.84e-05 1.97e-04 Number of triplets: 1810 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 3.806 ( -0.000 -7.695 32.863) 33.752 4.103 ( -0.000 15.527 27.787) 31.831 6.121 ( -0.000 15.714 50.553) 52.939 16.752 ( -0.000 -5.375 13.892) 14.896 16.908 ( -0.000 7.256 14.365) 16.093 20.968 ( 0.000 -1.753 -7.195) 7.406 ======================= Grid point 447 (124/220) ======================= q-point: ( 0.32 0.21 0.05) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.84e-05 1.97e-04 Number of triplets: 3430 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 4.115 ( -3.290 -7.169 30.375) 31.383 4.566 ( 5.953 17.112 24.778) 30.695 6.915 ( -9.431 16.084 42.373) 46.294 16.855 ( -2.644 -7.282 13.690) 15.731 17.153 ( 4.250 10.002 13.902) 17.646 20.845 ( 0.201 -3.240 -8.442) 9.045 ======================= Grid point 448 (125/220) ======================= q-point: ( 0.37 0.21 0.05) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.84e-05 1.97e-04 Number of triplets: 3430 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 4.404 ( -1.783 -6.082 26.392) 27.143 4.951 ( 9.288 14.184 25.063) 30.259 7.685 ( -14.946 15.727 32.181) 38.812 16.962 ( -3.973 -8.646 13.779) 16.745 17.358 ( 9.027 11.011 13.102) 19.349 20.694 ( 0.281 -4.173 -9.190) 10.097 ======================= Grid point 449 (126/220) ======================= q-point: ( 0.42 0.21 0.05) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.84e-05 1.97e-04 Number of triplets: 3430 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 4.623 ( 2.009 -4.446 21.736) 22.277 5.270 ( 11.138 8.638 27.090) 30.538 8.368 ( -17.180 14.477 21.347) 30.991 17.066 ( -3.745 -9.239 13.994) 17.182 17.502 ( 13.185 10.085 12.713) 20.908 20.533 ( 0.305 -4.306 -8.993) 9.976 ======================= Grid point 450 (127/220) ======================= q-point: ( 0.47 0.21 0.05) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.84e-05 1.97e-04 Number of triplets: 3430 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 4.761 ( 6.099 -3.045 17.440) 18.724 5.525 ( 12.747 2.589 29.094) 31.869 8.910 ( -16.588 11.971 10.448) 22.970 17.153 ( -1.341 -8.712 13.195) 15.868 17.591 ( 15.022 7.298 14.018) 21.804 20.384 ( 0.166 -3.580 -7.765) 8.553 ======================= Grid point 451 (128/220) ======================= q-point: ( 0.53 0.21 0.05) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.84e-05 1.97e-04 Number of triplets: 3430 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 4.819 ( 9.820 -2.331 13.800) 17.097 5.712 ( 14.407 -2.833 30.215) 33.594 9.266 ( -13.378 8.025 -0.103) 15.601 17.186 ( 4.101 -6.761 9.975) 12.729 17.670 ( 12.887 2.830 18.033) 22.344 20.271 ( -0.441 -2.046 -5.913) 6.273 ======================= Grid point 452 (129/220) ======================= q-point: ( 0.58 0.21 0.05) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.84e-05 1.97e-04 Number of triplets: 3430 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 4.800 ( 13.222 -2.279 10.595) 17.096 5.829 ( 15.894 -7.382 30.309) 35.011 9.399 ( -7.878 2.831 -9.582) 12.724 17.130 ( 9.533 -4.729 6.129) 12.280 17.783 ( 9.609 -1.679 22.095) 24.153 20.212 ( -1.771 0.129 -4.213) 4.572 ======================= Grid point 453 (130/220) ======================= q-point: (-0.37 0.21 0.05) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.84e-05 1.97e-04 Number of triplets: 3430 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 4.703 ( 16.457 -2.690 7.567) 18.312 5.877 ( 17.004 -11.208 29.380) 35.749 9.292 ( -0.761 -3.021 -16.913) 17.198 17.010 ( 11.878 -3.410 3.404) 12.818 17.906 ( 8.575 -5.407 23.342) 25.448 20.217 ( -3.751 2.671 -3.275) 5.651 ======================= Grid point 454 (131/220) ======================= q-point: (-0.32 0.21 0.05) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.84e-05 1.97e-04 Number of triplets: 3430 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 4.529 ( 19.588 -3.337 4.629) 20.402 5.855 ( 17.748 -14.585 27.160) 35.572 8.960 ( 7.157 -8.838 -20.962) 23.848 16.864 ( 11.885 -2.122 1.475) 12.163 17.981 ( 9.544 -9.031 21.117) 24.871 20.284 ( -5.950 5.185 -2.927) 8.418 ======================= Grid point 455 (132/220) ======================= q-point: (-0.26 0.21 0.05) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.84e-05 1.97e-04 Number of triplets: 3430 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 4.277 ( 22.581 -3.980 1.958) 23.013 5.749 ( 18.355 -17.751 22.708) 34.171 8.445 ( 15.291 -14.230 -20.562) 29.310 16.724 ( 10.792 -0.648 0.158) 10.812 17.949 ( 11.537 -12.403 15.477) 22.945 20.406 ( -7.736 7.091 -2.403) 10.766 ======================= Grid point 456 (133/220) ======================= q-point: (-0.21 0.21 0.05) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.84e-05 1.97e-04 Number of triplets: 3430 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 3.957 ( 25.355 -4.328 0.089) 25.722 5.525 ( 19.276 -20.715 14.131) 31.629 7.813 ( 23.281 -19.247 -14.033) 33.308 16.604 ( 9.507 0.764 -0.400) 9.546 17.778 ( 13.548 -14.668 7.680) 21.393 20.569 ( -8.601 7.847 -1.316) 11.717 ======================= Grid point 457 (134/220) ======================= q-point: (-0.16 0.21 0.05) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.84e-05 1.97e-04 Number of triplets: 1810 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 3.595 ( 27.820 -3.961 -0.000) 28.100 5.118 ( 21.382 -23.112 -0.000) 31.486 7.154 ( 30.347 -24.198 -0.000) 38.814 16.510 ( 8.628 1.832 -0.000) 8.820 17.479 ( 14.781 -15.165 -0.000) 21.177 20.753 ( -8.485 7.313 0.000) 11.202 ======================= Grid point 466 (135/220) ======================= q-point: ( 0.32 0.26 0.05) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.84e-05 1.97e-04 Number of triplets: 1810 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 4.488 ( -0.000 -3.452 25.408) 25.641 4.683 ( -0.000 12.573 21.762) 25.133 7.260 ( -0.000 7.088 46.380) 46.919 17.075 ( -0.000 -5.551 13.402) 14.506 17.232 ( -0.000 7.316 13.014) 14.930 20.780 ( 0.000 -2.322 -8.764) 9.066 ======================= Grid point 467 (136/220) ======================= q-point: ( 0.37 0.26 0.05) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.84e-05 1.97e-04 Number of triplets: 3430 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 4.737 ( 0.670 -2.513 22.644) 22.793 5.088 ( -0.831 14.289 19.792) 24.425 7.866 ( -4.298 6.363 38.565) 39.322 17.174 ( -2.664 -6.892 13.242) 15.165 17.457 ( 3.911 9.844 11.881) 15.917 20.636 ( 0.472 -3.459 -9.307) 9.941 ======================= Grid point 468 (137/220) ======================= q-point: ( 0.42 0.26 0.05) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.84e-05 1.97e-04 Number of triplets: 3430 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 4.930 ( 4.033 -1.214 18.730) 19.197 5.494 ( -1.098 11.844 20.994) 24.130 8.398 ( -7.102 5.521 28.444) 29.832 17.283 ( -3.481 -7.400 13.235) 15.557 17.645 ( 7.466 10.439 11.348) 17.132 20.478 ( 0.447 -3.800 -9.174) 9.940 ======================= Grid point 469 (138/220) ======================= q-point: ( 0.47 0.26 0.05) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.84e-05 1.97e-04 Number of triplets: 3430 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 5.053 ( 7.237 -0.485 15.179) 16.823 5.868 ( 1.047 7.183 23.256) 24.363 8.816 ( -8.493 4.568 16.934) 19.488 17.381 ( -1.358 -6.903 12.262) 14.137 17.798 ( 8.942 8.668 12.696) 17.785 20.329 ( 0.030 -3.286 -8.326) 8.951 ======================= Grid point 470 (139/220) ======================= q-point: ( 0.53 0.26 0.05) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.84e-05 1.97e-04 Number of triplets: 3430 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 5.106 ( 10.036 -0.465 12.171) 15.782 6.172 ( 4.683 1.650 25.346) 25.828 9.090 ( -8.176 3.142 5.131) 10.152 17.422 ( 3.988 -5.585 9.383) 11.625 17.951 ( 7.274 4.893 16.383) 18.581 20.210 ( -0.670 -2.084 -7.098) 7.428 ======================= Grid point 471 (140/220) ======================= q-point: ( 0.58 0.26 0.05) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.84e-05 1.97e-04 Number of triplets: 3430 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 5.091 ( 12.705 -1.002 9.437) 15.857 6.386 ( 8.522 -3.922 26.443) 28.058 9.195 ( -5.856 0.959 -5.503) 8.093 17.373 ( 9.335 -4.817 6.141) 12.168 18.126 ( 5.152 0.866 19.826) 20.502 20.132 ( -1.657 -0.392 -6.045) 6.280 ======================= Grid point 472 (141/220) ======================= q-point: (-0.37 0.26 0.05) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.84e-05 1.97e-04 Number of triplets: 3430 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 5.004 ( 15.418 -1.928 6.765) 16.947 6.498 ( 11.660 -9.019 25.723) 29.648 9.122 ( -1.562 -1.969 -13.157) 13.394 17.245 ( 12.335 -4.717 3.669) 13.706 18.297 ( 4.838 -2.942 20.483) 21.252 20.100 ( -3.011 1.728 -5.395) 6.416 ======================= Grid point 473 (142/220) ======================= q-point: (-0.32 0.26 0.05) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.84e-05 1.97e-04 Number of triplets: 3430 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 4.842 ( 18.204 -3.052 4.123) 18.913 6.499 ( 13.717 -13.407 21.992) 29.181 8.889 ( 4.311 -5.431 -15.813) 17.266 17.071 ( 13.172 -4.330 1.824) 13.984 18.399 ( 6.360 -7.101 17.034) 19.520 20.121 ( -4.776 4.241 -4.440) 7.779 ======================= Grid point 474 (143/220) ======================= q-point: (-0.26 0.26 0.05) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.84e-05 1.97e-04 Number of triplets: 3430 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 4.604 ( 20.956 -4.111 1.701) 21.423 6.366 ( 14.934 -16.945 13.558) 26.343 8.546 ( 11.124 -9.353 -11.506) 18.537 16.889 ( 12.509 -3.170 0.543) 12.916 18.360 ( 9.019 -11.155 9.362) 17.129 20.211 ( -6.632 6.564 -2.352) 9.623 ======================= Grid point 475 (144/220) ======================= q-point: (-0.21 0.26 0.05) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.84e-05 1.97e-04 Number of triplets: 1810 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 4.301 ( 23.439 -4.719 -0.000) 23.909 6.053 ( 16.352 -19.399 -0.000) 25.371 8.166 ( 17.856 -13.958 -0.000) 22.665 16.726 ( 11.050 -1.335 -0.000) 11.130 18.144 ( 11.703 -13.871 -0.000) 18.149 20.370 ( -7.976 7.819 0.000) 11.169 ======================= Grid point 486 (145/220) ======================= q-point: ( 0.37 0.32 0.05) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.84e-05 1.97e-04 Number of triplets: 1810 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 4.999 ( -0.000 0.141 18.373) 18.374 5.126 ( -0.000 10.834 16.168) 19.462 8.276 ( -0.000 0.700 40.030) 40.036 17.369 ( -0.000 -4.316 11.534) 12.315 17.507 ( -0.000 7.091 10.357) 12.552 20.563 ( 0.000 -2.331 -9.583) 9.863 ======================= Grid point 487 (146/220) ======================= q-point: ( 0.42 0.32 0.05) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.84e-05 1.97e-04 Number of triplets: 3430 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 5.180 ( 4.532 1.419 15.464) 16.177 5.493 ( -6.885 13.263 14.814) 21.042 8.702 ( -0.582 -1.574 32.401) 32.444 17.464 ( -2.060 -4.568 11.350) 12.406 17.703 ( 2.337 9.320 9.083) 13.222 20.416 ( 0.511 -3.053 -9.267) 9.770 ======================= Grid point 488 (147/220) ======================= q-point: ( 0.47 0.32 0.05) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.84e-05 1.97e-04 Number of triplets: 3430 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 5.292 ( 7.389 1.875 12.434) 14.584 5.920 ( -8.730 12.961 15.182) 21.787 9.002 ( -0.505 -3.731 22.791) 23.100 17.564 ( -0.925 -3.920 10.418) 11.170 17.890 ( 2.701 9.399 9.606) 13.709 20.270 ( 0.391 -3.012 -8.375) 8.908 ======================= Grid point 489 (148/220) ======================= q-point: ( 0.53 0.32 0.05) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.84e-05 1.97e-04 Number of triplets: 3430 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 5.344 ( 9.564 1.589 9.811) 13.793 6.335 ( -6.822 10.089 16.301) 20.349 9.156 ( -0.105 -5.337 11.971) 13.107 17.619 ( 3.512 -2.998 7.951) 9.195 18.095 ( 0.813 7.390 12.270) 14.347 20.145 ( -0.159 -2.328 -7.267) 7.633 ======================= Grid point 490 (149/220) ======================= q-point: ( 0.58 0.32 0.05) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.84e-05 1.97e-04 Number of triplets: 3430 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 5.334 ( 11.669 0.801 7.338) 13.808 6.680 ( -2.610 5.070 17.437) 18.346 9.163 ( 0.586 -6.155 1.381) 6.335 17.592 ( 8.266 -3.130 5.213) 10.261 18.326 ( -0.702 4.607 14.685) 15.406 20.051 ( -0.905 -1.209 -6.373) 6.549 ======================= Grid point 491 (150/220) ======================= q-point: (-0.37 0.32 0.05) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.84e-05 1.97e-04 Number of triplets: 3430 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 5.259 ( 13.903 -0.366 4.845) 14.728 6.907 ( 2.630 -1.434 16.942) 17.205 9.043 ( 1.737 -6.106 -6.421) 9.029 17.479 ( 11.597 -4.132 2.994) 12.670 18.543 ( -0.376 1.205 14.368) 14.424 19.991 ( -1.837 0.382 -5.565) 5.872 ======================= Grid point 492 (151/220) ======================= q-point: (-0.32 0.32 0.05) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.84e-05 1.97e-04 Number of triplets: 3430 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 5.112 ( 16.290 -1.765 2.334) 16.550 6.962 ( 7.686 -8.435 11.772) 16.395 8.853 ( 3.727 -5.606 -7.624) 10.171 17.302 ( 13.321 -4.915 1.248) 14.253 18.668 ( 1.906 -3.294 9.380) 10.123 19.982 ( -3.261 2.708 -3.558) 5.535 ======================= Grid point 493 (152/220) ======================= q-point: (-0.26 0.32 0.05) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.84e-05 1.97e-04 Number of triplets: 1810 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 4.891 ( 18.726 -3.153 -0.000) 18.989 6.788 ( 11.683 -14.090 -0.000) 18.303 8.672 ( 6.980 -6.219 -0.000) 9.349 17.093 ( 13.532 -4.679 -0.000) 14.318 18.616 ( 5.509 -7.989 -0.000) 9.704 20.057 ( -5.098 5.145 0.000) 7.243 ======================= Grid point 506 (153/220) ======================= q-point: ( 0.42 0.37 0.05) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.84e-05 1.97e-04 Number of triplets: 1810 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 5.355 ( -0.000 2.500 12.181) 12.435 5.445 ( -0.000 10.147 11.140) 15.068 9.116 ( -0.000 -3.824 31.290) 31.523 17.608 ( -0.000 -2.005 8.822) 9.047 17.713 ( -0.000 6.651 7.170) 9.780 20.341 ( 0.000 -1.952 -9.074) 9.282 ======================= Grid point 507 (154/220) ======================= q-point: ( 0.47 0.37 0.05) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.84e-05 1.97e-04 Number of triplets: 3430 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 5.471 ( 6.639 3.632 9.610) 12.232 5.780 ( -10.450 13.644 9.711) 19.740 9.363 ( 1.917 -7.389 23.614) 24.817 17.695 ( -0.157 -1.088 8.164) 8.238 17.882 ( -0.885 8.570 6.281) 10.662 20.212 ( 0.458 -2.412 -7.867) 8.242 ======================= Grid point 508 (155/220) ======================= q-point: ( 0.53 0.37 0.05) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.84e-05 1.97e-04 Number of triplets: 3430 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 5.521 ( 8.717 3.418 7.201) 11.812 6.202 ( -13.060 15.092 8.944) 21.870 9.447 ( 4.137 -10.629 14.852) 18.726 17.758 ( 3.055 -0.133 6.064) 6.792 18.092 ( -3.916 8.797 7.425) 12.159 20.095 ( 0.441 -2.397 -6.344) 6.796 ======================= Grid point 509 (156/220) ======================= q-point: ( 0.58 0.37 0.05) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.84e-05 1.97e-04 Number of triplets: 3430 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 5.515 ( 10.433 2.600 4.872) 11.804 6.623 ( -11.928 13.573 8.259) 19.867 9.371 ( 6.027 -12.775 6.237) 15.441 17.754 ( 6.777 -0.580 3.693) 7.739 18.344 ( -5.885 8.007 8.267) 12.926 19.999 ( 0.192 -2.060 -4.855) 5.278 ======================= Grid point 510 (157/220) ======================= q-point: ( 0.63 0.37 0.05) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.84e-05 1.97e-04 Number of triplets: 3430 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 5.449 ( 12.255 1.363 2.466) 12.575 6.964 ( -7.739 8.887 6.324) 13.374 9.174 ( 6.831 -12.840 -0.001) 14.544 17.671 ( 9.895 -2.218 1.676) 10.278 18.586 ( -5.584 5.873 6.390) 10.321 19.932 ( -0.260 -1.298 -3.122) 3.391 ======================= Grid point 511 (158/220) ======================= q-point: (-0.32 0.37 0.05) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.84e-05 1.97e-04 Number of triplets: 1810 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 5.316 ( 14.235 -0.163 -0.000) 14.236 7.118 ( -0.615 0.717 0.000) 0.944 8.955 ( 5.668 -9.756 -0.000) 11.283 17.514 ( 12.171 -3.995 -0.000) 12.809 18.726 ( -2.753 1.775 0.000) 3.276 19.914 ( -1.411 0.425 0.000) 1.474 ======================= Grid point 526 (159/220) ======================= q-point: ( 0.47 0.42 0.05) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.84e-05 1.97e-04 Number of triplets: 1810 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 5.577 ( -0.000 3.813 6.915) 7.897 5.651 ( -0.000 10.087 6.486) 11.992 9.723 ( -0.000 -6.826 20.118) 21.245 17.778 ( -0.000 0.668 5.639) 5.679 17.843 ( -0.000 6.090 4.015) 7.294 20.153 ( 0.000 -1.530 -6.715) 6.887 ======================= Grid point 527 (160/220) ======================= q-point: ( 0.53 0.42 0.05) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.84e-05 1.97e-04 Number of triplets: 3430 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 5.637 ( 7.483 4.722 4.638) 9.990 5.949 ( -12.117 14.282 4.748) 19.322 9.790 ( 3.392 -10.996 12.508) 16.996 17.839 ( 2.762 2.046 4.058) 5.319 17.998 ( -5.010 8.010 3.507) 10.077 20.062 ( 0.455 -1.990 -4.684) 5.110 ======================= Grid point 528 (161/220) ======================= q-point: ( 0.58 0.42 0.05) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.84e-05 1.97e-04 Number of triplets: 3430 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 5.633 ( 9.166 4.110 2.372) 10.321 6.341 ( -15.006 16.446 2.932) 22.455 9.684 ( 6.527 -14.302 5.165) 16.548 17.850 ( 5.339 1.806 1.903) 5.948 18.219 ( -8.128 9.241 2.972) 12.661 19.988 ( 0.670 -2.259 -2.481) 3.421 ======================= Grid point 529 (162/220) ======================= q-point: (-0.37 -0.58 0.05) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.84e-05 1.97e-04 Number of triplets: 1810 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 5.572 ( 10.658 2.922 -0.000) 11.051 6.720 ( -13.725 15.024 0.000) 20.349 9.444 ( 8.281 -15.543 -0.000) 17.611 17.797 ( 7.683 0.095 -0.000) 7.684 18.447 ( -8.422 8.802 0.000) 12.182 19.938 ( 0.596 -2.206 -0.000) 2.286 ======================= Grid point 547 (163/220) ======================= q-point: ( 0.53 0.47 0.05) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.84e-05 1.97e-04 Number of triplets: 1810 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 5.683 ( 0.000 4.423 2.248) 4.961 5.751 ( -0.000 10.158 2.115) 10.376 10.043 ( -0.000 -8.371 6.969) 10.892 17.870 ( 0.000 2.688 2.059) 3.386 17.903 ( -0.000 5.518 1.169) 5.640 20.042 ( 0.000 -1.311 -2.511) 2.833 ======================= Grid point 548 (164/220) ======================= q-point: (-0.42 -0.53 0.05) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.84e-05 1.97e-04 Number of triplets: 1810 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 5.691 ( 7.713 5.069 0.000) 9.229 6.004 ( -12.613 14.540 0.000) 19.248 9.938 ( 3.888 -12.234 -0.000) 12.837 17.886 ( 4.113 3.209 0.000) 5.216 18.040 ( -6.866 7.935 0.000) 10.493 20.005 ( 0.480 -1.882 -0.000) 1.942 ======================= Grid point 813 (165/220) ======================= q-point: ( 0.32 0.21 0.11) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.84e-05 1.97e-04 Number of triplets: 1810 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 3.628 ( -0.000 -5.863 34.295) 34.793 4.570 ( -0.000 22.863 24.030) 33.169 6.592 ( -0.000 23.108 40.036) 46.226 16.609 ( -0.000 -5.957 12.107) 13.494 17.146 ( -0.000 12.676 14.614) 19.345 20.894 ( 0.000 -4.625 -8.020) 9.258 ======================= Grid point 814 (166/220) ======================= q-point: ( 0.37 0.21 0.11) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.84e-05 1.97e-04 Number of triplets: 3430 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 3.966 ( -1.390 -4.373 31.466) 31.799 5.027 ( 10.995 21.242 21.485) 32.152 7.347 ( -12.543 19.957 32.130) 39.850 16.689 ( -1.403 -6.060 12.262) 13.750 17.438 ( 5.915 13.878 13.873) 20.495 20.736 ( -0.629 -6.066 -8.799) 10.706 ======================= Grid point 815 (167/220) ======================= q-point: ( 0.42 0.21 0.11) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.84e-05 1.97e-04 Number of triplets: 3430 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 4.278 ( 0.128 -3.562 28.038) 28.264 5.331 ( 17.937 17.578 21.192) 32.861 8.076 ( -19.059 16.854 22.767) 34.141 16.786 ( -1.589 -5.643 12.969) 14.232 17.646 ( 12.368 13.080 12.599) 21.972 20.568 ( -1.145 -6.414 -8.797) 10.947 ======================= Grid point 816 (168/220) ======================= q-point: ( 0.47 0.21 0.11) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.84e-05 1.97e-04 Number of triplets: 3430 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 4.528 ( 3.212 -2.789 24.095) 24.468 5.528 ( 21.659 12.939 21.979) 33.460 8.699 ( -20.626 13.150 13.122) 27.759 16.896 ( -0.607 -4.686 13.821) 14.607 17.748 ( 17.608 10.553 11.511) 23.536 20.414 ( -1.367 -5.593 -7.769) 9.670 ======================= Grid point 817 (169/220) ======================= q-point: ( 0.53 0.21 0.11) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.84e-05 1.97e-04 Number of triplets: 3430 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 4.699 ( 7.029 -1.803 19.826) 21.112 5.648 ( 23.464 7.868 23.071) 33.834 9.156 ( -18.395 8.493 3.578) 20.575 17.008 ( 1.646 -3.267 13.731) 14.210 17.761 ( 20.078 6.900 11.672) 24.228 20.294 ( -1.559 -3.774 -5.911) 7.185 ======================= Grid point 818 (170/220) ======================= q-point: ( 0.58 0.21 0.11) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.84e-05 1.97e-04 Number of triplets: 3430 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 4.785 ( 11.167 -0.624 15.463) 19.084 5.706 ( 24.097 2.635 23.895) 34.038 9.399 ( -13.071 2.953 -5.426) 14.457 17.087 ( 5.763 -1.253 10.970) 12.455 17.736 ( 18.630 2.465 14.379) 23.662 20.229 ( -2.284 -1.327 -3.843) 4.663 ======================= Grid point 833 (171/220) ======================= q-point: ( 0.37 0.26 0.11) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.84e-05 1.97e-04 Number of triplets: 1810 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 4.381 ( -0.000 -5.157 29.428) 29.876 5.076 ( -0.000 19.898 19.186) 27.641 7.496 ( -0.000 12.583 36.992) 39.074 16.915 ( -0.000 -7.345 13.755) 15.593 17.471 ( -0.000 12.681 12.856) 18.058 20.694 ( 0.000 -5.011 -8.955) 10.261 ======================= Grid point 834 (172/220) ======================= q-point: ( 0.42 0.26 0.11) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.84e-05 1.97e-04 Number of triplets: 3430 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 4.658 ( 0.839 -3.871 26.862) 27.152 5.484 ( 5.584 18.835 17.699) 26.442 8.059 ( -7.629 9.811 28.531) 31.121 17.005 ( -1.357 -6.777 14.415) 15.986 17.736 ( 5.654 13.474 11.384) 18.523 20.527 ( -0.412 -5.778 -8.918) 10.634 ======================= Grid point 835 (173/220) ======================= q-point: ( 0.47 0.26 0.11) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.84e-05 1.97e-04 Number of triplets: 3430 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 4.885 ( 4.094 -2.564 23.038) 23.539 5.805 ( 9.931 14.522 19.342) 26.146 8.556 ( -12.330 7.627 18.193) 23.264 17.121 ( -1.106 -5.770 15.198) 16.294 17.915 ( 11.096 12.086 10.346) 19.397 20.368 ( -1.142 -5.363 -8.183) 9.850 ======================= Grid point 836 (174/220) ======================= q-point: ( 0.53 0.26 0.11) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.84e-05 1.97e-04 Number of triplets: 3430 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 5.037 ( 8.142 -1.157 18.772) 20.494 6.045 ( 13.267 8.408 21.972) 27.008 8.937 ( -13.704 5.373 7.339) 16.447 17.241 ( 1.150 -4.475 14.878) 15.579 18.009 ( 14.316 8.746 10.865) 19.987 20.242 ( -1.894 -3.916 -6.905) 8.161 ======================= Grid point 837 (175/220) ======================= q-point: ( 0.58 0.26 0.11) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.84e-05 1.97e-04 Number of triplets: 3430 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 5.107 ( 12.204 0.025 14.674) 19.086 6.204 ( 15.708 1.857 23.868) 28.633 9.162 ( -11.701 2.608 -2.772) 12.304 17.318 ( 5.986 -2.882 11.827) 13.565 18.060 ( 13.569 3.968 13.981) 19.883 20.162 ( -2.652 -1.816 -5.539) 6.404 ======================= Grid point 838 (176/220) ======================= q-point: (-0.37 0.26 0.11) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.84e-05 1.97e-04 Number of triplets: 3430 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 5.096 ( 16.126 0.822 10.864) 19.462 6.279 ( 17.104 -4.410 24.197) 29.958 9.201 ( -6.639 -0.660 -10.840) 12.728 17.298 ( 11.754 -1.279 6.862) 13.670 18.123 ( 10.256 -1.351 17.896) 20.670 20.133 ( -3.660 0.601 -4.521) 5.848 ======================= Grid point 839 (177/220) ======================= q-point: (-0.32 0.26 0.11) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.84e-05 1.97e-04 Number of triplets: 3430 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 5.003 ( 19.938 1.280 7.279) 21.264 6.266 ( 17.349 -10.164 22.534) 30.201 9.051 ( 0.765 -4.094 -15.539) 16.087 17.187 ( 14.934 -0.056 3.000) 15.233 18.189 ( 8.378 -6.321 18.485) 21.257 20.157 ( -5.060 3.163 -3.804) 7.077 ======================= Grid point 840 (178/220) ======================= q-point: (-0.26 0.26 0.11) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.84e-05 1.97e-04 Number of triplets: 3430 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 4.830 ( 23.601 1.534 3.966) 23.981 6.159 ( 16.711 -15.262 18.326) 29.121 8.736 ( 9.571 -7.421 -15.688) 19.818 17.035 ( 15.334 1.232 0.772) 15.403 18.187 ( 8.792 -10.708 14.632) 20.151 20.238 ( -6.654 5.527 -2.821) 9.098 ======================= Grid point 841 (179/220) ======================= q-point: (-0.21 0.26 0.11) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.84e-05 1.97e-04 Number of triplets: 3430 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 4.583 ( 26.922 1.798 1.273) 27.012 5.938 ( 16.117 -19.291 10.794) 27.357 8.306 ( 18.698 -10.801 -10.420) 23.976 16.887 ( 14.334 2.836 -0.206) 14.613 18.062 ( 10.507 -13.819 7.649) 18.971 20.374 ( -7.986 7.019 -1.359) 10.718 ======================= Grid point 842 (180/220) ======================= q-point: (-0.16 0.26 0.11) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.84e-05 1.97e-04 Number of triplets: 1810 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 4.281 ( 29.614 2.497 -0.000) 29.720 5.570 ( 17.239 -21.478 -0.000) 27.540 7.824 ( 26.698 -14.861 -0.000) 30.555 16.767 ( 13.068 4.551 0.000) 13.838 17.801 ( 12.479 -14.918 -0.000) 19.449 20.549 ( -8.708 7.190 0.000) 11.292 ======================= Grid point 853 (181/220) ======================= q-point: ( 0.42 0.32 0.11) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.84e-05 1.97e-04 Number of triplets: 1810 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 4.988 ( -0.000 -1.338 22.225) 22.265 5.473 ( -0.000 18.017 14.856) 23.352 8.312 ( -0.000 2.552 32.442) 32.542 17.240 ( -0.000 -6.149 13.776) 15.086 17.739 ( -0.000 12.209 9.843) 15.682 20.481 ( 0.000 -4.635 -9.123) 10.233 ======================= Grid point 854 (182/220) ======================= q-point: ( 0.47 0.32 0.11) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.84e-05 1.97e-04 Number of triplets: 3430 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 5.202 ( 4.254 -0.011 19.420) 19.881 5.860 ( -0.990 17.507 14.353) 22.660 8.674 ( -3.231 -0.514 23.774) 23.998 17.348 ( -0.884 -4.879 14.528) 15.350 17.966 ( 4.176 12.607 8.230) 15.624 20.323 ( -0.316 -4.821 -8.383) 9.675 ======================= Grid point 855 (183/220) ======================= q-point: ( 0.53 0.32 0.11) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.84e-05 1.97e-04 Number of triplets: 3430 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 5.339 ( 8.787 1.416 15.660) 18.013 6.228 ( 0.319 13.252 16.424) 21.106 8.926 ( -5.319 -2.481 13.354) 14.587 17.473 ( 0.849 -3.503 14.213) 14.663 18.132 ( 6.884 10.690 8.316) 15.193 20.186 ( -1.150 -4.016 -7.327) 8.434 ======================= Grid point 856 (184/220) ======================= q-point: ( 0.58 0.32 0.11) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.84e-05 1.97e-04 Number of triplets: 3430 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 5.398 ( 12.591 2.303 12.084) 17.603 6.531 ( 3.744 6.764 18.768) 20.298 9.050 ( -5.871 -3.367 2.613) 7.255 17.555 ( 5.776 -2.237 11.244) 12.837 18.265 ( 6.419 6.632 11.075) 14.417 20.087 ( -2.112 -2.454 -6.362) 7.138 ======================= Grid point 857 (185/220) ======================= q-point: ( 0.63 0.32 0.11) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.84e-05 1.97e-04 Number of triplets: 3430 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 5.381 ( 15.947 2.556 8.758) 18.372 6.727 ( 7.637 -0.854 19.712) 21.157 9.048 ( -4.305 -3.410 -6.272) 8.337 17.535 ( 11.688 -1.543 6.670) 13.545 18.401 ( 4.241 1.474 14.285) 14.974 20.030 ( -3.018 -0.368 -5.670) 6.434 ======================= Grid point 858 (186/220) ======================= q-point: (-0.32 0.32 0.11) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.84e-05 1.97e-04 Number of triplets: 3430 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 5.289 ( 19.108 2.341 5.557) 20.037 6.785 ( 10.535 -8.578 17.501) 22.156 8.934 ( -0.235 -3.137 -10.625) 11.081 17.413 ( 15.325 -1.430 3.101) 15.701 18.513 ( 3.555 -3.881 13.806) 14.775 20.020 ( -4.025 2.189 -4.705) 6.567 ======================= Grid point 859 (187/220) ======================= q-point: (-0.26 0.32 0.11) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.84e-05 1.97e-04 Number of triplets: 3430 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 5.119 ( 22.124 1.891 2.527) 22.348 6.681 ( 12.004 -15.052 10.683) 22.018 8.746 ( 5.999 -3.573 -8.336) 10.874 17.233 ( 16.388 -0.959 0.959) 16.444 18.523 ( 4.977 -8.953 8.337) 13.207 20.072 ( -5.347 4.838 -2.575) 7.657 ======================= Grid point 860 (188/220) ======================= q-point: (-0.21 0.32 0.11) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.84e-05 1.97e-04 Number of triplets: 1810 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 4.877 ( 24.838 1.527 -0.000) 24.885 6.398 ( 13.226 -18.774 -0.000) 22.965 8.528 ( 12.918 -6.015 -0.000) 14.250 17.044 ( 15.753 0.481 -0.000) 15.761 18.372 ( 7.657 -12.501 -0.000) 14.659 20.197 ( -6.788 6.571 0.000) 9.447 ======================= Grid point 873 (189/220) ======================= q-point: ( 0.47 0.37 0.11) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.84e-05 1.97e-04 Number of triplets: 1810 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 5.420 ( -0.000 2.582 14.810) 15.034 5.774 ( -0.000 17.337 10.888) 20.472 8.998 ( -0.000 -5.904 25.697) 26.366 17.547 ( -0.000 -2.982 12.211) 12.570 17.929 ( -0.000 11.377 6.429) 13.068 20.274 ( 0.000 -3.746 -8.367) 9.168 ======================= Grid point 874 (190/220) ======================= q-point: ( 0.53 0.37 0.11) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.84e-05 1.97e-04 Number of triplets: 3430 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 5.568 ( 7.672 3.922 12.046) 14.810 6.151 ( -6.840 17.537 10.363) 21.488 9.159 ( 0.159 -9.501 17.301) 19.739 17.666 ( 0.779 -1.262 12.187) 12.277 18.123 ( 1.015 11.441 5.261) 12.633 20.140 ( -0.208 -3.718 -7.098) 8.015 ======================= Grid point 875 (191/220) ======================= q-point: ( 0.58 0.37 0.11) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.84e-05 1.97e-04 Number of triplets: 3430 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 5.625 ( 12.039 4.702 8.924) 15.706 6.554 ( -7.268 14.452 10.980) 19.551 9.178 ( 0.643 -11.587 8.171) 14.193 17.757 ( 5.327 -0.002 9.504) 10.895 18.309 ( -0.554 9.208 6.792) 11.455 20.030 ( -0.817 -3.049 -5.879) 6.673 ======================= Grid point 876 (192/220) ======================= q-point: ( 0.63 0.37 0.11) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.84e-05 1.97e-04 Number of triplets: 3430 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 5.608 ( 15.059 4.612 5.917) 16.824 6.889 ( -3.848 8.451 11.089) 14.464 9.077 ( 1.185 -11.314 0.076) 11.376 17.749 ( 10.882 0.065 5.324) 12.114 18.507 ( -2.419 5.374 8.671) 10.485 19.952 ( -1.515 -1.757 -4.827) 5.356 ======================= Grid point 877 (193/220) ======================= q-point: (-0.32 0.37 0.11) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.84e-05 1.97e-04 Number of triplets: 3430 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 5.518 ( 17.660 3.919 2.921) 18.324 7.071 ( 1.543 -0.478 8.319) 8.474 8.915 ( 1.783 -8.101 -3.750) 9.103 17.636 ( 14.602 -0.885 2.053) 14.773 18.666 ( -1.952 0.459 6.769) 7.060 19.917 ( -2.389 0.381 -3.140) 3.964 ======================= Grid point 878 (194/220) ======================= q-point: (-0.26 0.37 0.11) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.84e-05 1.97e-04 Number of triplets: 1810 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 5.354 ( 20.046 2.893 -0.000) 20.254 7.010 ( 7.198 -9.956 -0.000) 12.285 8.789 ( 3.152 -3.945 -0.000) 5.050 17.449 ( 16.306 -1.561 -0.000) 16.381 18.691 ( 0.942 -4.970 -0.000) 5.058 19.954 ( -3.791 3.054 0.000) 4.868 ======================= Grid point 893 (195/220) ======================= q-point: ( 0.53 0.42 0.11) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.84e-05 1.97e-04 Number of triplets: 1810 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 5.689 ( 0.000 5.291 8.367) 9.899 5.981 ( -0.000 17.486 6.667) 18.714 9.497 ( -0.000 -12.012 16.616) 20.503 17.799 ( 0.000 1.018 9.002) 9.060 18.041 ( -0.000 10.345 3.164) 10.818 20.100 ( 0.000 -2.936 -6.239) 6.895 ======================= Grid point 894 (196/220) ======================= q-point: ( 0.58 0.42 0.11) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.84e-05 1.97e-04 Number of triplets: 3430 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 5.775 ( 9.758 6.355 5.766) 12.994 6.337 ( -10.389 18.306 5.368) 21.722 9.471 ( 2.283 -15.615 9.151) 18.243 17.897 ( 4.464 2.630 7.021) 8.726 18.217 ( -4.132 10.180 2.772) 11.331 20.001 ( 0.026 -3.086 -4.403) 5.377 ======================= Grid point 895 (197/220) ======================= q-point: ( 0.63 0.42 0.11) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.84e-05 1.97e-04 Number of triplets: 3430 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 5.763 ( 13.488 6.310 2.918) 15.174 6.729 ( -11.259 16.089 3.823) 20.006 9.306 ( 4.121 -17.096 2.748) 17.799 17.904 ( 9.503 2.533 3.078) 10.305 18.433 ( -7.098 8.480 3.124) 11.491 19.927 ( -0.179 -2.805 -2.493) 3.757 ======================= Grid point 896 (198/220) ======================= q-point: (-0.32 0.42 0.11) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.84e-05 1.97e-04 Number of triplets: 1810 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 5.677 ( 15.806 5.367 0.000) 16.692 7.023 ( -6.974 9.899 0.000) 12.109 9.074 ( 4.273 -14.809 -0.000) 15.413 17.810 ( 12.707 0.861 -0.000) 12.736 18.619 ( -6.169 5.252 0.000) 8.102 19.889 ( -0.835 -1.701 -0.000) 1.895 ======================= Grid point 913 (199/220) ======================= q-point: ( 0.58 0.47 0.11) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.84e-05 1.97e-04 Number of triplets: 1810 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 5.818 ( -0.000 6.618 2.725) 7.157 6.085 ( -0.000 17.777 2.219) 17.915 9.762 ( -0.000 -15.237 5.760) 16.290 17.954 ( 0.000 4.228 3.784) 5.674 18.082 ( -0.000 9.291 0.511) 9.305 19.996 ( 0.000 -2.586 -2.386) 3.518 ======================= Grid point 914 (200/220) ======================= q-point: (-0.37 -0.53 0.11) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.84e-05 1.97e-04 Number of triplets: 1810 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 5.842 ( 10.424 7.148 0.000) 12.639 6.400 ( -11.537 18.711 0.000) 21.982 9.580 ( 3.008 -17.782 -0.000) 18.034 17.980 ( 7.208 4.480 0.000) 8.487 18.250 ( -7.525 9.516 0.000) 12.132 19.948 ( 0.187 -2.961 -0.000) 2.967 ======================= Grid point 1219 (201/220) ======================= q-point: ( 0.47 0.32 0.16) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.84e-05 1.97e-04 Number of triplets: 1810 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 4.936 ( -0.000 -2.846 25.570) 25.728 5.932 ( -0.000 20.428 13.860) 24.686 8.399 ( -0.000 4.779 22.295) 22.801 17.108 ( -0.000 -4.617 15.640) 16.307 18.054 ( -0.000 14.107 8.985) 16.726 20.351 ( 0.000 -6.311 -8.150) 10.308 ======================= Grid point 1220 (202/220) ======================= q-point: ( 0.53 0.32 0.16) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.84e-05 1.97e-04 Number of triplets: 3430 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 5.174 ( 3.124 -2.207 22.815) 23.133 6.285 ( 5.966 18.180 13.603) 23.477 8.686 ( -6.332 1.534 13.712) 15.181 17.255 ( 0.237 -2.718 16.663) 16.885 18.266 ( 6.332 12.456 6.948) 15.605 20.198 ( -1.359 -5.627 -7.028) 9.105 ======================= Grid point 1221 (203/220) ======================= q-point: ( 0.58 0.32 0.16) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.84e-05 1.97e-04 Number of triplets: 3430 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 5.339 ( 7.111 -1.411 19.203) 20.526 6.532 ( 11.257 12.394 15.080) 22.533 8.896 ( -9.716 0.105 4.248) 10.604 17.413 ( 2.419 -1.395 16.208) 16.446 18.364 ( 10.887 8.575 6.432) 15.279 20.092 ( -2.972 -3.802 -5.870) 7.599 ======================= Grid point 1222 (204/220) ======================= q-point: ( 0.63 0.32 0.16) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.84e-05 1.97e-04 Number of triplets: 3430 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 5.423 ( 11.227 -0.480 15.273) 18.961 6.660 ( 14.811 4.373 15.981) 22.223 9.009 ( -8.980 -0.102 -3.969) 9.819 17.523 ( 7.023 -0.459 12.792) 14.600 18.383 ( 11.296 3.075 8.389) 14.402 20.041 ( -4.140 -1.319 -4.951) 6.587 ======================= Grid point 1239 (205/220) ======================= q-point: ( 0.53 0.37 0.16) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.84e-05 1.97e-04 Number of triplets: 1810 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 5.455 ( 0.000 0.133 18.542) 18.542 6.222 ( -0.000 20.077 10.852) 22.822 8.861 ( -0.000 -5.313 16.988) 17.799 17.480 ( 0.000 -2.492 15.747) 15.943 18.220 ( -0.000 12.872 5.267) 13.908 20.170 ( -0.000 -4.978 -7.205) 8.758 ======================= Grid point 1240 (206/220) ======================= q-point: ( 0.58 0.37 0.16) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.84e-05 1.97e-04 Number of triplets: 3430 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 5.628 ( 5.817 0.827 15.722) 16.784 6.571 ( 0.315 17.540 10.671) 20.534 8.948 ( -2.432 -7.779 8.718) 11.935 17.640 ( 1.676 -0.891 15.582) 15.697 18.390 ( 3.291 10.748 3.731) 11.844 20.045 ( -1.157 -4.177 -5.999) 7.401 ======================= Grid point 1241 (207/220) ======================= q-point: ( 0.63 0.37 0.16) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.84e-05 1.97e-04 Number of triplets: 3430 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 5.708 ( 10.892 1.825 12.008) 16.315 6.850 ( 3.025 10.096 11.595) 15.670 8.948 ( -3.603 -7.007 0.547) 7.898 17.756 ( 6.632 -0.070 12.281) 13.957 18.496 ( 3.532 6.103 4.909) 8.592 19.962 ( -2.487 -2.389 -5.057) 6.122 ======================= Grid point 1242 (208/220) ======================= q-point: (-0.32 0.37 0.16) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.84e-05 1.97e-04 Number of triplets: 3430 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 5.698 ( 15.047 2.528 8.033) 17.243 6.985 ( 6.457 -0.802 10.874) 12.672 8.896 ( -2.488 -3.087 -4.770) 6.203 17.753 ( 12.890 0.188 6.573) 14.471 18.572 ( 1.641 -0.184 7.066) 7.256 19.930 ( -3.517 0.184 -4.096) 5.402 ======================= Grid point 1243 (209/220) ======================= q-point: (-0.26 0.37 0.16) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.84e-05 1.97e-04 Number of triplets: 3430 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 5.603 ( 18.496 2.772 3.954) 19.116 6.926 ( 8.758 -11.578 6.583) 15.940 8.833 ( 1.715 1.200 -4.693) 5.138 17.628 ( 16.634 0.146 2.127) 16.770 18.597 ( 1.416 -6.285 5.517) 8.482 19.957 ( -4.483 2.974 -2.323) 5.860 ======================= Grid point 1244 (210/220) ======================= q-point: (-0.21 0.37 0.16) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.84e-05 1.97e-04 Number of triplets: 1810 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 5.424 ( 21.192 2.574 -0.000) 21.348 6.675 ( 10.444 -17.761 -0.000) 20.604 8.770 ( 7.847 1.964 -0.000) 8.089 17.440 ( 17.497 0.783 -0.000) 17.515 18.503 ( 3.577 -10.618 -0.000) 11.204 20.051 ( -5.708 4.941 0.000) 7.550 ======================= Grid point 1259 (211/220) ======================= q-point: ( 0.58 0.42 0.16) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.84e-05 1.97e-04 Number of triplets: 1810 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 5.800 ( 0.000 3.662 10.920) 11.518 6.434 ( -0.000 20.376 7.131) 21.588 9.187 ( -0.000 -13.746 10.701) 17.420 17.822 ( 0.000 0.839 12.877) 12.904 18.303 ( -0.000 11.384 1.835) 11.530 20.019 ( -0.000 -3.851 -5.534) 6.742 ======================= Grid point 1260 (212/220) ======================= q-point: ( 0.63 0.42 0.16) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.84e-05 1.97e-04 Number of triplets: 3430 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 5.904 ( 8.324 4.164 7.860) 12.183 6.771 ( -4.432 17.653 6.050) 19.180 9.097 ( 0.498 -15.137 4.132) 15.699 17.951 ( 5.299 1.837 10.188) 11.629 18.447 ( -2.070 8.785 1.219) 9.108 19.925 ( -0.667 -3.233 -3.980) 5.171 ======================= Grid point 1261 (213/220) ======================= q-point: ( 0.68 0.42 0.16) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.84e-05 1.97e-04 Number of triplets: 3430 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 5.896 ( 13.416 4.483 4.035) 14.710 7.046 ( -2.900 9.427 4.549) 10.862 8.944 ( 0.774 -11.930 -0.375) 11.961 17.956 ( 11.945 1.673 4.393) 12.836 18.586 ( -4.504 3.943 2.361) 6.435 19.870 ( -1.515 -1.603 -2.324) 3.205 ======================= Grid point 1262 (214/220) ======================= q-point: (-0.26 0.42 0.16) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.84e-05 1.97e-04 Number of triplets: 1810 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 5.793 ( 16.588 3.983 -0.000) 17.060 7.122 ( 2.428 -2.818 -0.000) 3.720 8.831 ( 0.720 -4.176 -0.000) 4.238 17.829 ( 15.531 0.597 -0.000) 15.542 18.665 ( -2.971 -1.671 -0.000) 3.408 19.876 ( -2.802 0.898 0.000) 2.943 ======================= Grid point 1279 (215/220) ======================= q-point: ( 0.63 0.47 0.16) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.84e-05 1.97e-04 Number of triplets: 1810 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 5.969 ( -0.000 5.799 3.602) 6.826 6.548 ( -0.000 20.845 2.479) 20.992 9.356 ( -0.000 -18.590 3.660) 18.946 18.053 ( 0.000 3.932 5.973) 7.151 18.313 ( -0.000 9.834 -0.528) 9.848 19.924 ( -0.000 -3.359 -2.228) 4.031 ======================= Grid point 1280 (216/220) ======================= q-point: (-0.32 -0.53 0.16) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.84e-05 1.97e-04 Number of triplets: 1810 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 5.996 ( 9.327 5.503 0.000) 10.829 6.843 ( -6.288 17.906 0.000) 18.978 9.145 ( 1.610 -18.000 -0.000) 18.072 18.078 ( 8.836 3.559 0.000) 9.526 18.458 ( -6.442 7.500 0.000) 9.887 19.875 ( -0.327 -2.951 -0.000) 2.969 ======================= Grid point 1626 (217/220) ======================= q-point: ( 0.63 0.42 0.21) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.84e-05 1.97e-04 Number of triplets: 1810 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 5.844 ( -0.000 -0.136 14.173) 14.174 6.882 ( -0.000 16.374 7.033) 17.821 8.902 ( -0.000 -9.161 3.650) 9.861 17.834 ( 0.000 0.173 15.481) 15.481 18.542 ( -0.000 8.387 -0.109) 8.387 19.930 ( -0.000 -3.409 -4.494) 5.641 ======================= Grid point 1627 (218/220) ======================= q-point: ( 0.68 0.42 0.21) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.84e-05 1.97e-04 Number of triplets: 3430 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 5.953 ( 5.920 -0.189 10.767) 12.288 7.085 ( 2.062 7.027 4.686) 8.694 8.844 ( -1.423 -4.363 -0.331) 4.601 17.975 ( 5.253 0.113 12.122) 13.211 18.595 ( 0.419 3.291 -1.292) 3.560 19.866 ( -1.609 -1.354 -3.044) 3.699 ======================= Grid point 1646 (219/220) ======================= q-point: ( 0.68 0.47 0.21) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.84e-05 1.97e-04 Number of triplets: 1810 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 6.071 ( -0.000 2.604 5.002) 5.640 6.996 ( -0.000 15.279 2.521) 15.485 8.953 ( -0.000 -13.723 0.951) 13.756 18.124 ( 0.000 1.888 7.911) 8.133 18.508 ( -0.000 6.062 -2.093) 6.413 19.852 ( -0.000 -2.438 -1.887) 3.082 ======================= Grid point 1647 (220/220) ======================= q-point: (-0.26 0.47 0.21) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.84e-05 1.97e-04 Number of triplets: 1810 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 6.083 ( 7.017 1.672 -0.000) 7.214 7.140 ( -0.190 4.602 0.000) 4.606 8.837 ( 0.001 -5.448 -0.000) 5.448 18.134 ( 8.999 1.041 -0.000) 9.059 18.568 ( -4.300 1.276 0.000) 4.485 19.828 ( -1.134 -0.632 -0.000) 1.299 =================== 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 3/41154 10.0 3264.184 3264.184 3264.184 0.000 -0.000 -0.000 3/41154 20.0 3060.487 3060.487 3060.487 0.000 -0.000 -0.000 3/41154 30.0 2282.247 2282.247 2282.247 0.000 -0.000 -0.000 3/41154 40.0 1727.439 1727.439 1727.439 0.000 -0.000 -0.000 3/41154 50.0 1330.883 1330.883 1330.883 0.000 -0.000 -0.000 3/41154 60.0 1059.682 1059.682 1059.682 0.000 -0.000 -0.000 3/41154 70.0 872.918 872.918 872.918 0.000 -0.000 -0.000 3/41154 80.0 741.274 741.274 741.274 0.000 -0.000 -0.000 3/41154 90.0 645.159 645.159 645.159 0.000 -0.000 -0.000 3/41154 100.0 572.065 572.065 572.065 0.000 -0.000 -0.000 3/41154 110.0 514.304 514.304 514.304 0.000 -0.000 -0.000 3/41154 120.0 467.204 467.204 467.204 0.000 -0.000 -0.000 3/41154 130.0 427.886 427.886 427.886 0.000 -0.000 -0.000 3/41154 140.0 394.510 394.510 394.510 0.000 -0.000 -0.000 3/41154 150.0 365.837 365.837 365.837 0.000 -0.000 -0.000 3/41154 160.0 340.985 340.985 340.985 0.000 -0.000 -0.000 3/41154 170.0 319.293 319.293 319.293 0.000 -0.000 -0.000 3/41154 180.0 300.243 300.243 300.243 0.000 -0.000 -0.000 3/41154 190.0 283.423 283.423 283.423 0.000 -0.000 -0.000 3/41154 200.0 268.492 268.492 268.492 0.000 -0.000 -0.000 3/41154 210.0 255.173 255.173 255.173 0.000 -0.000 -0.000 3/41154 220.0 243.232 243.232 243.232 0.000 -0.000 -0.000 3/41154 230.0 232.476 232.476 232.476 0.000 -0.000 -0.000 3/41154 240.0 222.744 222.744 222.744 0.000 -0.000 -0.000 3/41154 250.0 213.898 213.898 213.898 0.000 -0.000 -0.000 3/41154 260.0 205.825 205.825 205.825 0.000 -0.000 -0.000 3/41154 270.0 198.427 198.427 198.427 0.000 -0.000 -0.000 3/41154 280.0 191.622 191.622 191.622 0.000 -0.000 -0.000 3/41154 290.0 185.340 185.340 185.340 0.000 -0.000 -0.000 3/41154 300.0 179.522 179.522 179.522 0.000 -0.000 -0.000 3/41154 310.0 174.115 174.115 174.115 0.000 -0.000 -0.000 3/41154 320.0 169.077 169.077 169.077 0.000 -0.000 -0.000 3/41154 330.0 164.368 164.368 164.368 0.000 -0.000 -0.000 3/41154 340.0 159.955 159.955 159.955 0.000 -0.000 -0.000 3/41154 350.0 155.810 155.810 155.810 0.000 -0.000 -0.000 3/41154 360.0 151.908 151.908 151.908 0.000 -0.000 -0.000 3/41154 370.0 148.226 148.226 148.226 0.000 -0.000 -0.000 3/41154 380.0 144.745 144.745 144.745 0.000 -0.000 -0.000 3/41154 390.0 141.448 141.448 141.448 0.000 -0.000 -0.000 3/41154 400.0 138.320 138.320 138.320 0.000 -0.000 -0.000 3/41154 410.0 135.346 135.346 135.346 0.000 -0.000 -0.000 3/41154 420.0 132.515 132.515 132.515 0.000 -0.000 -0.000 3/41154 430.0 129.816 129.816 129.816 0.000 -0.000 -0.000 3/41154 440.0 127.239 127.239 127.239 0.000 -0.000 -0.000 3/41154 450.0 124.775 124.775 124.775 0.000 -0.000 -0.000 3/41154 460.0 122.417 122.417 122.417 0.000 -0.000 -0.000 3/41154 470.0 120.157 120.157 120.157 0.000 -0.000 -0.000 3/41154 480.0 117.989 117.989 117.989 0.000 -0.000 -0.000 3/41154 490.0 115.906 115.906 115.906 0.000 -0.000 -0.000 3/41154 500.0 113.905 113.905 113.905 0.000 -0.000 -0.000 3/41154 510.0 111.978 111.978 111.978 0.000 -0.000 -0.000 3/41154 520.0 110.123 110.123 110.123 0.000 -0.000 -0.000 3/41154 530.0 108.334 108.334 108.334 0.000 -0.000 -0.000 3/41154 540.0 106.609 106.609 106.609 0.000 -0.000 -0.000 3/41154 550.0 104.943 104.943 104.943 0.000 -0.000 -0.000 3/41154 560.0 103.333 103.333 103.333 0.000 -0.000 -0.000 3/41154 570.0 101.776 101.776 101.776 0.000 -0.000 -0.000 3/41154 580.0 100.270 100.270 100.270 0.000 -0.000 -0.000 3/41154 590.0 98.812 98.812 98.812 0.000 -0.000 -0.000 3/41154 600.0 97.399 97.399 97.399 0.000 -0.000 -0.000 3/41154 610.0 96.029 96.029 96.029 0.000 -0.000 -0.000 3/41154 620.0 94.701 94.701 94.701 0.000 -0.000 -0.000 3/41154 630.0 93.411 93.411 93.411 0.000 -0.000 -0.000 3/41154 640.0 92.159 92.159 92.159 0.000 -0.000 -0.000 3/41154 650.0 90.943 90.943 90.943 0.000 -0.000 -0.000 3/41154 660.0 89.760 89.760 89.760 0.000 -0.000 -0.000 3/41154 670.0 88.610 88.610 88.610 0.000 -0.000 -0.000 3/41154 680.0 87.492 87.492 87.492 0.000 -0.000 -0.000 3/41154 690.0 86.403 86.403 86.403 0.000 -0.000 -0.000 3/41154 700.0 85.342 85.342 85.342 0.000 -0.000 -0.000 3/41154 710.0 84.309 84.309 84.309 0.000 -0.000 -0.000 3/41154 720.0 83.303 83.303 83.303 0.000 -0.000 -0.000 3/41154 730.0 82.321 82.321 82.321 0.000 -0.000 -0.000 3/41154 740.0 81.364 81.364 81.364 0.000 -0.000 -0.000 3/41154 750.0 80.430 80.430 80.430 0.000 -0.000 -0.000 3/41154 760.0 79.519 79.519 79.519 0.000 -0.000 -0.000 3/41154 770.0 78.629 78.629 78.629 0.000 -0.000 -0.000 3/41154 780.0 77.760 77.760 77.760 0.000 -0.000 -0.000 3/41154 790.0 76.911 76.911 76.911 0.000 -0.000 -0.000 3/41154 800.0 76.082 76.082 76.082 0.000 -0.000 -0.000 3/41154 810.0 75.270 75.270 75.270 0.000 -0.000 -0.000 3/41154 820.0 74.477 74.477 74.477 0.000 -0.000 -0.000 3/41154 830.0 73.702 73.702 73.702 0.000 -0.000 -0.000 3/41154 840.0 72.943 72.943 72.943 0.000 -0.000 -0.000 3/41154 850.0 72.200 72.200 72.200 0.000 -0.000 -0.000 3/41154 860.0 71.473 71.473 71.473 0.000 -0.000 -0.000 3/41154 870.0 70.761 70.761 70.761 0.000 -0.000 -0.000 3/41154 880.0 70.064 70.064 70.064 0.000 -0.000 -0.000 3/41154 890.0 69.381 69.381 69.381 0.000 -0.000 -0.000 3/41154 900.0 68.712 68.712 68.712 0.000 -0.000 -0.000 3/41154 910.0 68.056 68.056 68.056 0.000 -0.000 -0.000 3/41154 920.0 67.413 67.413 67.413 0.000 -0.000 -0.000 3/41154 930.0 66.783 66.783 66.783 0.000 -0.000 -0.000 3/41154 940.0 66.164 66.164 66.164 0.000 -0.000 -0.000 3/41154 950.0 65.558 65.558 65.558 0.000 -0.000 -0.000 3/41154 960.0 64.963 64.963 64.963 0.000 -0.000 -0.000 3/41154 970.0 64.379 64.379 64.379 0.000 -0.000 -0.000 3/41154 980.0 63.806 63.806 63.806 0.000 -0.000 -0.000 3/41154 990.0 63.243 63.243 63.243 0.000 -0.000 -0.000 3/41154 1000.0 62.690 62.690 62.690 0.000 -0.000 -0.000 3/41154 Thermal conductivity related properties were written into "kappa-m191919.hdf5". Summary of calculation was written in "phono3py.yaml". -------------------------[time 2026-01-07 18:40:06]------------------------- _ ___ _ __ __| | / _ \ '_ \ / _` | | __/ | | | (_| | \___|_| |_|\__,_|