----------------------------- ------- calculate fc2 ------- ----------------------------- _ _ __ | |__ ___ _ __ ___ _ __ _ _ | '_ \| '_ \ / _ \| '_ \ / _ \ | '_ \| | | | | |_) | | | | (_) | | | | (_) || |_) | |_| | | .__/|_| |_|\___/|_| |_|\___(_) .__/ \__, | |_| |_| |___/ 2.47.1 -------------------------[time 2026-01-07 18:51:04]------------------------- Compiled with OpenMP support (max 128 threads). Running in phonopy.load mode. Python version 3.14.2 Spglib version 2.6.1 Crystal structure was read from "phonopy_mlp_eval_fc2_dataset.yaml.xz". Unit of length: angstrom Settings: Supercell: [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 2.260890710000000 2.260890710000000 b 2.260890710000000 0.000000000000000 2.260890710000000 c 2.260890710000000 2.260890710000000 0.000000000000000 Atomic positions (fractional): *1 B 0.00000000000000 0.00000000000000 0.00000000000000 10.811 *2 P 0.25000000000000 0.25000000000000 0.25000000000000 30.974 -------------------------------- unit cell --------------------------------- Lattice vectors: a 4.521781420000000 0.000000000000000 0.000000000000000 b 0.000000000000000 4.521781420000000 0.000000000000000 c 0.000000000000000 0.000000000000000 4.521781420000000 Atomic positions (fractional): *1 B 0.00000000000000 0.00000000000000 0.00000000000000 10.811 > 1 2 B 0.00000000000000 0.50000000000000 0.50000000000000 10.811 > 1 3 B 0.50000000000000 0.00000000000000 0.50000000000000 10.811 > 1 4 B 0.50000000000000 0.50000000000000 0.00000000000000 10.811 > 1 *5 P 0.25000000000000 0.75000000000000 0.75000000000000 30.974 > 2 6 P 0.25000000000000 0.25000000000000 0.25000000000000 30.974 > 2 7 P 0.75000000000000 0.75000000000000 0.25000000000000 30.974 > 2 8 P 0.75000000000000 0.25000000000000 0.75000000000000 30.974 > 2 -------------------------------- super cell -------------------------------- Lattice vectors: a 9.043562840000000 0.000000000000000 0.000000000000000 b 0.000000000000000 9.043562840000000 0.000000000000000 c 0.000000000000000 0.000000000000000 9.043562840000000 Atomic positions (fractional): *1 B 0.00000000000000 0.00000000000000 0.00000000000000 10.811 > 1 2 B 0.50000000000000 0.00000000000000 0.00000000000000 10.811 > 1 3 B 0.00000000000000 0.50000000000000 0.00000000000000 10.811 > 1 4 B 0.50000000000000 0.50000000000000 0.00000000000000 10.811 > 1 5 B 0.00000000000000 0.00000000000000 0.50000000000000 10.811 > 1 6 B 0.50000000000000 0.00000000000000 0.50000000000000 10.811 > 1 7 B 0.00000000000000 0.50000000000000 0.50000000000000 10.811 > 1 8 B 0.50000000000000 0.50000000000000 0.50000000000000 10.811 > 1 9 B 0.00000000000000 0.25000000000000 0.25000000000000 10.811 > 1 10 B 0.50000000000000 0.25000000000000 0.25000000000000 10.811 > 1 11 B 0.00000000000000 0.75000000000000 0.25000000000000 10.811 > 1 12 B 0.50000000000000 0.75000000000000 0.25000000000000 10.811 > 1 13 B 0.00000000000000 0.25000000000000 0.75000000000000 10.811 > 1 14 B 0.50000000000000 0.25000000000000 0.75000000000000 10.811 > 1 15 B 0.00000000000000 0.75000000000000 0.75000000000000 10.811 > 1 16 B 0.50000000000000 0.75000000000000 0.75000000000000 10.811 > 1 17 B 0.25000000000000 0.00000000000000 0.25000000000000 10.811 > 1 18 B 0.75000000000000 0.00000000000000 0.25000000000000 10.811 > 1 19 B 0.25000000000000 0.50000000000000 0.25000000000000 10.811 > 1 20 B 0.75000000000000 0.50000000000000 0.25000000000000 10.811 > 1 21 B 0.25000000000000 0.00000000000000 0.75000000000000 10.811 > 1 22 B 0.75000000000000 0.00000000000000 0.75000000000000 10.811 > 1 23 B 0.25000000000000 0.50000000000000 0.75000000000000 10.811 > 1 24 B 0.75000000000000 0.50000000000000 0.75000000000000 10.811 > 1 25 B 0.25000000000000 0.25000000000000 0.00000000000000 10.811 > 1 26 B 0.75000000000000 0.25000000000000 0.00000000000000 10.811 > 1 27 B 0.25000000000000 0.75000000000000 0.00000000000000 10.811 > 1 28 B 0.75000000000000 0.75000000000000 0.00000000000000 10.811 > 1 29 B 0.25000000000000 0.25000000000000 0.50000000000000 10.811 > 1 30 B 0.75000000000000 0.25000000000000 0.50000000000000 10.811 > 1 31 B 0.25000000000000 0.75000000000000 0.50000000000000 10.811 > 1 32 B 0.75000000000000 0.75000000000000 0.50000000000000 10.811 > 1 *33 P 0.12500000000000 0.37500000000000 0.37500000000000 30.974 > 2 34 P 0.62500000000000 0.37500000000000 0.37500000000000 30.974 > 2 35 P 0.12500000000000 0.87500000000000 0.37500000000000 30.974 > 2 36 P 0.62500000000000 0.87500000000000 0.37500000000000 30.974 > 2 37 P 0.12500000000000 0.37500000000000 0.87500000000000 30.974 > 2 38 P 0.62500000000000 0.37500000000000 0.87500000000000 30.974 > 2 39 P 0.12500000000000 0.87500000000000 0.87500000000000 30.974 > 2 40 P 0.62500000000000 0.87500000000000 0.87500000000000 30.974 > 2 41 P 0.12500000000000 0.12500000000000 0.12500000000000 30.974 > 2 42 P 0.62500000000000 0.12500000000000 0.12500000000000 30.974 > 2 43 P 0.12500000000000 0.62500000000000 0.12500000000000 30.974 > 2 44 P 0.62500000000000 0.62500000000000 0.12500000000000 30.974 > 2 45 P 0.12500000000000 0.12500000000000 0.62500000000000 30.974 > 2 46 P 0.62500000000000 0.12500000000000 0.62500000000000 30.974 > 2 47 P 0.12500000000000 0.62500000000000 0.62500000000000 30.974 > 2 48 P 0.62500000000000 0.62500000000000 0.62500000000000 30.974 > 2 49 P 0.37500000000000 0.37500000000000 0.12500000000000 30.974 > 2 50 P 0.87500000000000 0.37500000000000 0.12500000000000 30.974 > 2 51 P 0.37500000000000 0.87500000000000 0.12500000000000 30.974 > 2 52 P 0.87500000000000 0.87500000000000 0.12500000000000 30.974 > 2 53 P 0.37500000000000 0.37500000000000 0.62500000000000 30.974 > 2 54 P 0.87500000000000 0.37500000000000 0.62500000000000 30.974 > 2 55 P 0.37500000000000 0.87500000000000 0.62500000000000 30.974 > 2 56 P 0.87500000000000 0.87500000000000 0.62500000000000 30.974 > 2 57 P 0.37500000000000 0.12500000000000 0.37500000000000 30.974 > 2 58 P 0.87500000000000 0.12500000000000 0.37500000000000 30.974 > 2 59 P 0.37500000000000 0.62500000000000 0.37500000000000 30.974 > 2 60 P 0.87500000000000 0.62500000000000 0.37500000000000 30.974 > 2 61 P 0.37500000000000 0.12500000000000 0.87500000000000 30.974 > 2 62 P 0.87500000000000 0.12500000000000 0.87500000000000 30.974 > 2 63 P 0.37500000000000 0.62500000000000 0.87500000000000 30.974 > 2 64 P 0.87500000000000 0.62500000000000 0.87500000000000 30.974 > 2 ---------------------------------------------------------------------------- NAC parameters were read from "phonopy_mlp_eval_fc2_dataset.yaml.xz". --------------------------- Dielectric constant ---------------------------- 9.3052735 0.0000000 0.0000000 0.0000000 9.3052735 0.0000000 0.0000000 0.0000000 9.3052735 -------------------------- Born effective charges -------------------------- 1 B -0.5459101 0.0000000 0.0000000 0.0000000 -0.5459101 0.0000000 0.0000000 0.0000000 -0.5459101 2 P 0.5459101 0.0000000 0.0000000 0.0000000 0.5459101 0.0000000 0.0000000 0.0000000 0.5459101 ---------------------------------------------------------------------------- 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 (xx) 0.00000000 (xx) 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 (xx) 0.00000000 (xx) Force constants are written into "force_constants.hdf5". ---------------------------------------------------------------------------- One of the following run modes may be specified for phonon calculations. - Mesh sampling (MESH, --mesh) - Q-points (QPOINTS, --qpoints) - Band structure (BAND, --band) - Animation (ANIME, --anime) - Modulation (MODULATION, --modulation) - Characters of Irreps (IRREPS, --irreps) - Create displacements (CREATE_DISPLACEMENTS, -d) ---------------------------------------------------------------------------- Summary of calculation was written in "phonopy.yaml". -------------------------[time 2026-01-07 18:51:06]------------------------- _ ___ _ __ __| | / _ \ '_ \ / _` | | __/ | | | (_| | \___|_| |_|\__,_| ---------------------------- ------ calculate fc3 ------- ---------------------------- _ _____ _ __ | |__ ___ _ __ ___|___ / _ __ _ _ | '_ \| '_ \ / _ \| '_ \ / _ \ |_ \| '_ \| | | | | |_) | | | | (_) | | | | (_) |__) | |_) | |_| | | .__/|_| |_|\___/|_| |_|\___/____/| .__/ \__, | |_| |_| |___/ 3.23.0 -------------------------[time 2026-01-07 18:51:06]------------------------- 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 2.260890710000000 2.260890710000000 b 2.260890710000000 0.000000000000000 2.260890710000000 c 2.260890710000000 2.260890710000000 0.000000000000000 Atomic positions (fractional): 1 B 0.00000000000000 0.00000000000000 0.00000000000000 10.811 2 P 0.25000000000000 0.25000000000000 0.25000000000000 30.974 -------------------------------- supercell --------------------------------- Lattice vectors: a 9.043562840000000 0.000000000000000 0.000000000000000 b 0.000000000000000 9.043562840000000 0.000000000000000 c 0.000000000000000 0.000000000000000 9.043562840000000 Atomic positions (fractional): 1 B 0.00000000000000 0.00000000000000 0.00000000000000 10.811 > 1 2 B 0.50000000000000 0.00000000000000 0.00000000000000 10.811 > 1 3 B 0.00000000000000 0.50000000000000 0.00000000000000 10.811 > 1 4 B 0.50000000000000 0.50000000000000 0.00000000000000 10.811 > 1 5 B 0.00000000000000 0.00000000000000 0.50000000000000 10.811 > 1 6 B 0.50000000000000 0.00000000000000 0.50000000000000 10.811 > 1 7 B 0.00000000000000 0.50000000000000 0.50000000000000 10.811 > 1 8 B 0.50000000000000 0.50000000000000 0.50000000000000 10.811 > 1 9 B 0.00000000000000 0.25000000000000 0.25000000000000 10.811 > 1 10 B 0.50000000000000 0.25000000000000 0.25000000000000 10.811 > 1 11 B 0.00000000000000 0.75000000000000 0.25000000000000 10.811 > 1 12 B 0.50000000000000 0.75000000000000 0.25000000000000 10.811 > 1 13 B 0.00000000000000 0.25000000000000 0.75000000000000 10.811 > 1 14 B 0.50000000000000 0.25000000000000 0.75000000000000 10.811 > 1 15 B 0.00000000000000 0.75000000000000 0.75000000000000 10.811 > 1 16 B 0.50000000000000 0.75000000000000 0.75000000000000 10.811 > 1 17 B 0.25000000000000 0.00000000000000 0.25000000000000 10.811 > 1 18 B 0.75000000000000 0.00000000000000 0.25000000000000 10.811 > 1 19 B 0.25000000000000 0.50000000000000 0.25000000000000 10.811 > 1 20 B 0.75000000000000 0.50000000000000 0.25000000000000 10.811 > 1 21 B 0.25000000000000 0.00000000000000 0.75000000000000 10.811 > 1 22 B 0.75000000000000 0.00000000000000 0.75000000000000 10.811 > 1 23 B 0.25000000000000 0.50000000000000 0.75000000000000 10.811 > 1 24 B 0.75000000000000 0.50000000000000 0.75000000000000 10.811 > 1 25 B 0.25000000000000 0.25000000000000 0.00000000000000 10.811 > 1 26 B 0.75000000000000 0.25000000000000 0.00000000000000 10.811 > 1 27 B 0.25000000000000 0.75000000000000 0.00000000000000 10.811 > 1 28 B 0.75000000000000 0.75000000000000 0.00000000000000 10.811 > 1 29 B 0.25000000000000 0.25000000000000 0.50000000000000 10.811 > 1 30 B 0.75000000000000 0.25000000000000 0.50000000000000 10.811 > 1 31 B 0.25000000000000 0.75000000000000 0.50000000000000 10.811 > 1 32 B 0.75000000000000 0.75000000000000 0.50000000000000 10.811 > 1 33 P 0.12500000000000 0.37500000000000 0.37500000000000 30.974 > 33 34 P 0.62500000000000 0.37500000000000 0.37500000000000 30.974 > 33 35 P 0.12500000000000 0.87500000000000 0.37500000000000 30.974 > 33 36 P 0.62500000000000 0.87500000000000 0.37500000000000 30.974 > 33 37 P 0.12500000000000 0.37500000000000 0.87500000000000 30.974 > 33 38 P 0.62500000000000 0.37500000000000 0.87500000000000 30.974 > 33 39 P 0.12500000000000 0.87500000000000 0.87500000000000 30.974 > 33 40 P 0.62500000000000 0.87500000000000 0.87500000000000 30.974 > 33 41 P 0.12500000000000 0.12500000000000 0.12500000000000 30.974 > 33 42 P 0.62500000000000 0.12500000000000 0.12500000000000 30.974 > 33 43 P 0.12500000000000 0.62500000000000 0.12500000000000 30.974 > 33 44 P 0.62500000000000 0.62500000000000 0.12500000000000 30.974 > 33 45 P 0.12500000000000 0.12500000000000 0.62500000000000 30.974 > 33 46 P 0.62500000000000 0.12500000000000 0.62500000000000 30.974 > 33 47 P 0.12500000000000 0.62500000000000 0.62500000000000 30.974 > 33 48 P 0.62500000000000 0.62500000000000 0.62500000000000 30.974 > 33 49 P 0.37500000000000 0.37500000000000 0.12500000000000 30.974 > 33 50 P 0.87500000000000 0.37500000000000 0.12500000000000 30.974 > 33 51 P 0.37500000000000 0.87500000000000 0.12500000000000 30.974 > 33 52 P 0.87500000000000 0.87500000000000 0.12500000000000 30.974 > 33 53 P 0.37500000000000 0.37500000000000 0.62500000000000 30.974 > 33 54 P 0.87500000000000 0.37500000000000 0.62500000000000 30.974 > 33 55 P 0.37500000000000 0.87500000000000 0.62500000000000 30.974 > 33 56 P 0.87500000000000 0.87500000000000 0.62500000000000 30.974 > 33 57 P 0.37500000000000 0.12500000000000 0.37500000000000 30.974 > 33 58 P 0.87500000000000 0.12500000000000 0.37500000000000 30.974 > 33 59 P 0.37500000000000 0.62500000000000 0.37500000000000 30.974 > 33 60 P 0.87500000000000 0.62500000000000 0.37500000000000 30.974 > 33 61 P 0.37500000000000 0.12500000000000 0.87500000000000 30.974 > 33 62 P 0.87500000000000 0.12500000000000 0.87500000000000 30.974 > 33 63 P 0.37500000000000 0.62500000000000 0.87500000000000 30.974 > 33 64 P 0.87500000000000 0.62500000000000 0.87500000000000 30.974 > 33 ---------------------------------------------------------------------------- NAC parameters were read from "phono3py_mlp_eval_fc3_disp.yaml.xz". --------------------------- Dielectric constant ---------------------------- 9.3052735 0.0000000 0.0000000 0.0000000 9.3052735 0.0000000 0.0000000 0.0000000 9.3052735 -------------------------- Born effective charges -------------------------- 1 B -0.5459101 0.0000000 0.0000000 0.0000000 -0.5459101 0.0000000 0.0000000 0.0000000 -0.5459101 2 P 0.5459101 0.0000000 0.0000000 0.0000000 0.5459101 0.0000000 0.0000000 0.0000000 0.5459101 ---------------------------------------------------------------------------- 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: 0.00000029 (xzy) 0.00000029 (xzy) 0.00000029 (xyz) fc3 was written into "fc3.hdf5". Max drift of fc2: 0.00000000 (zz) 0.00000000 (zz) fc2 was written into "fc2.hdf5". --------------------------- Calculation settings --------------------------- Non-analytical term correction (NAC): True NAC unit conversion factor: 14.39965 BZ integration: Tetrahedron-method Temperatures: 0.0 300.0 Cutoff frequency: 0.01 Frequency conversion factor to THz: 15.63330 ----------- None of ph-ph interaction calculation was performed. ----------- Summary of calculation was written in "phono3py.yaml". -------------------------[time 2026-01-07 18:51:07]------------------------- _ ___ _ __ __| | / _ \ '_ \ / _` | | __/ | | | (_| | \___|_| |_|\__,_| ---------------------------- ------ calculate LTC ------- ---------------------------- _ _____ _ __ | |__ ___ _ __ ___|___ / _ __ _ _ | '_ \| '_ \ / _ \| '_ \ / _ \ |_ \| '_ \| | | | | |_) | | | | (_) | | | | (_) |__) | |_) | |_| | | .__/|_| |_|\___/|_| |_|\___/____/| .__/ \__, | |_| |_| |___/ 3.23.0 -------------------------[time 2026-01-07 18:51:07]------------------------- Compiled with OpenMP support (max 128 threads). Running in phono3py.load mode. Python version 3.14.2 Spglib version 2.6.1 ----------------------------- General settings ----------------------------- Run mode: 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 2.260890710000000 2.260890710000000 b 2.260890710000000 0.000000000000000 2.260890710000000 c 2.260890710000000 2.260890710000000 0.000000000000000 Atomic positions (fractional): 1 B 0.00000000000000 0.00000000000000 0.00000000000000 10.811 2 P 0.25000000000000 0.25000000000000 0.25000000000000 30.974 -------------------------------- supercell --------------------------------- Lattice vectors: a 9.043562840000000 0.000000000000000 0.000000000000000 b 0.000000000000000 9.043562840000000 0.000000000000000 c 0.000000000000000 0.000000000000000 9.043562840000000 Atomic positions (fractional): 1 B 0.00000000000000 0.00000000000000 0.00000000000000 10.811 > 1 2 B 0.50000000000000 0.00000000000000 0.00000000000000 10.811 > 1 3 B 0.00000000000000 0.50000000000000 0.00000000000000 10.811 > 1 4 B 0.50000000000000 0.50000000000000 0.00000000000000 10.811 > 1 5 B 0.00000000000000 0.00000000000000 0.50000000000000 10.811 > 1 6 B 0.50000000000000 0.00000000000000 0.50000000000000 10.811 > 1 7 B 0.00000000000000 0.50000000000000 0.50000000000000 10.811 > 1 8 B 0.50000000000000 0.50000000000000 0.50000000000000 10.811 > 1 9 B 0.00000000000000 0.25000000000000 0.25000000000000 10.811 > 1 10 B 0.50000000000000 0.25000000000000 0.25000000000000 10.811 > 1 11 B 0.00000000000000 0.75000000000000 0.25000000000000 10.811 > 1 12 B 0.50000000000000 0.75000000000000 0.25000000000000 10.811 > 1 13 B 0.00000000000000 0.25000000000000 0.75000000000000 10.811 > 1 14 B 0.50000000000000 0.25000000000000 0.75000000000000 10.811 > 1 15 B 0.00000000000000 0.75000000000000 0.75000000000000 10.811 > 1 16 B 0.50000000000000 0.75000000000000 0.75000000000000 10.811 > 1 17 B 0.25000000000000 0.00000000000000 0.25000000000000 10.811 > 1 18 B 0.75000000000000 0.00000000000000 0.25000000000000 10.811 > 1 19 B 0.25000000000000 0.50000000000000 0.25000000000000 10.811 > 1 20 B 0.75000000000000 0.50000000000000 0.25000000000000 10.811 > 1 21 B 0.25000000000000 0.00000000000000 0.75000000000000 10.811 > 1 22 B 0.75000000000000 0.00000000000000 0.75000000000000 10.811 > 1 23 B 0.25000000000000 0.50000000000000 0.75000000000000 10.811 > 1 24 B 0.75000000000000 0.50000000000000 0.75000000000000 10.811 > 1 25 B 0.25000000000000 0.25000000000000 0.00000000000000 10.811 > 1 26 B 0.75000000000000 0.25000000000000 0.00000000000000 10.811 > 1 27 B 0.25000000000000 0.75000000000000 0.00000000000000 10.811 > 1 28 B 0.75000000000000 0.75000000000000 0.00000000000000 10.811 > 1 29 B 0.25000000000000 0.25000000000000 0.50000000000000 10.811 > 1 30 B 0.75000000000000 0.25000000000000 0.50000000000000 10.811 > 1 31 B 0.25000000000000 0.75000000000000 0.50000000000000 10.811 > 1 32 B 0.75000000000000 0.75000000000000 0.50000000000000 10.811 > 1 33 P 0.12500000000000 0.37500000000000 0.37500000000000 30.974 > 33 34 P 0.62500000000000 0.37500000000000 0.37500000000000 30.974 > 33 35 P 0.12500000000000 0.87500000000000 0.37500000000000 30.974 > 33 36 P 0.62500000000000 0.87500000000000 0.37500000000000 30.974 > 33 37 P 0.12500000000000 0.37500000000000 0.87500000000000 30.974 > 33 38 P 0.62500000000000 0.37500000000000 0.87500000000000 30.974 > 33 39 P 0.12500000000000 0.87500000000000 0.87500000000000 30.974 > 33 40 P 0.62500000000000 0.87500000000000 0.87500000000000 30.974 > 33 41 P 0.12500000000000 0.12500000000000 0.12500000000000 30.974 > 33 42 P 0.62500000000000 0.12500000000000 0.12500000000000 30.974 > 33 43 P 0.12500000000000 0.62500000000000 0.12500000000000 30.974 > 33 44 P 0.62500000000000 0.62500000000000 0.12500000000000 30.974 > 33 45 P 0.12500000000000 0.12500000000000 0.62500000000000 30.974 > 33 46 P 0.62500000000000 0.12500000000000 0.62500000000000 30.974 > 33 47 P 0.12500000000000 0.62500000000000 0.62500000000000 30.974 > 33 48 P 0.62500000000000 0.62500000000000 0.62500000000000 30.974 > 33 49 P 0.37500000000000 0.37500000000000 0.12500000000000 30.974 > 33 50 P 0.87500000000000 0.37500000000000 0.12500000000000 30.974 > 33 51 P 0.37500000000000 0.87500000000000 0.12500000000000 30.974 > 33 52 P 0.87500000000000 0.87500000000000 0.12500000000000 30.974 > 33 53 P 0.37500000000000 0.37500000000000 0.62500000000000 30.974 > 33 54 P 0.87500000000000 0.37500000000000 0.62500000000000 30.974 > 33 55 P 0.37500000000000 0.87500000000000 0.62500000000000 30.974 > 33 56 P 0.87500000000000 0.87500000000000 0.62500000000000 30.974 > 33 57 P 0.37500000000000 0.12500000000000 0.37500000000000 30.974 > 33 58 P 0.87500000000000 0.12500000000000 0.37500000000000 30.974 > 33 59 P 0.37500000000000 0.62500000000000 0.37500000000000 30.974 > 33 60 P 0.87500000000000 0.62500000000000 0.37500000000000 30.974 > 33 61 P 0.37500000000000 0.12500000000000 0.87500000000000 30.974 > 33 62 P 0.87500000000000 0.12500000000000 0.87500000000000 30.974 > 33 63 P 0.37500000000000 0.62500000000000 0.87500000000000 30.974 > 33 64 P 0.87500000000000 0.62500000000000 0.87500000000000 30.974 > 33 ---------------------------------------------------------------------------- NAC parameters were read from "phono3py.yaml". --------------------------- Dielectric constant ---------------------------- 9.3052735 0.0000000 0.0000000 0.0000000 9.3052735 0.0000000 0.0000000 0.0000000 9.3052735 -------------------------- Born effective charges -------------------------- 1 B -0.5459101 0.0000000 0.0000000 0.0000000 -0.5459101 0.0000000 0.0000000 0.0000000 -0.5459101 2 P 0.5459101 0.0000000 0.0000000 0.0000000 0.5459101 0.0000000 0.0000000 0.0000000 0.5459101 ---------------------------------------------------------------------------- fc3 was read from "fc3.hdf5". fc2 was read from "fc2.hdf5". ----------------------------- Force constants ------------------------------ Max drift of fc3: 0.00000029 (xzy) 0.00000029 (xzy) 0.00000029 (xyz) Max drift of fc2: 0.00000000 (xx) 0.00000000 (xx) --------------------------- Calculation settings --------------------------- Non-analytical term correction (NAC): True NAC unit conversion factor: 14.39965 BZ integration: Tetrahedron-method Temperature: 0.0 10.0 20.0 30.0 40.0 ... 1000.0 Cutoff frequency: 0.01 Frequency conversion factor to THz: 15.63330 Length for sampling mesh generation: 50.00 Generating grid system ... [ 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: 1.46, Number of G-points: 307, Lambda: 0.46 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: 1.35e-03 0.00e+00 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 24.346 ( -0.000 0.000 0.000) 0.000 24.346 ( 0.000 0.000 0.000) 0.000 24.346 ( -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: 1.35e-03 0.00e+00 Number of triplets: 670 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.343 ( -37.825 37.825 37.825) 65.515 1.343 ( -37.825 37.825 37.825) 65.515 2.335 ( -66.418 66.418 66.418) 115.039 24.295 ( 2.876 -2.876 -2.876) 4.981 24.295 ( 2.876 -2.876 -2.876) 4.981 24.452 ( 2.819 -2.819 -2.819) 4.882 ======================= Grid point 2 (3/220) ======================= q-point: ( 0.11 0.00 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.35e-03 0.00e+00 Number of triplets: 670 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.620 ( -35.020 35.020 35.020) 60.656 2.620 ( -35.020 35.020 35.020) 60.656 4.623 ( -64.455 64.455 64.455) 111.640 24.151 ( 5.234 -5.234 -5.234) 9.066 24.151 ( 5.234 -5.234 -5.234) 9.066 24.311 ( 5.150 -5.150 -5.150) 8.919 ======================= Grid point 3 (4/220) ======================= q-point: ( 0.16 0.00 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.35e-03 0.00e+00 Number of triplets: 670 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 3.768 ( -30.497 30.497 30.497) 52.822 3.768 ( -30.497 30.497 30.497) 52.822 6.821 ( -61.226 61.226 61.226) 106.046 23.941 ( 6.604 -6.604 -6.604) 11.439 23.941 ( 6.604 -6.604 -6.604) 11.439 24.103 ( 6.650 -6.650 -6.650) 11.518 ======================= Grid point 4 (5/220) ======================= q-point: ( 0.21 0.00 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.35e-03 0.00e+00 Number of triplets: 670 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 4.734 ( -24.619 24.619 24.619) 42.642 4.734 ( -24.619 24.619 24.619) 42.642 8.884 ( -56.711 56.711 56.711) 98.226 23.705 ( 6.692 -6.692 -6.692) 11.591 23.705 ( 6.692 -6.692 -6.692) 11.591 23.858 ( 7.221 -7.221 -7.221) 12.507 ======================= Grid point 5 (6/220) ======================= q-point: ( 0.26 0.00 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.35e-03 0.00e+00 Number of triplets: 670 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 5.480 ( -18.072 18.072 18.072) 31.301 5.480 ( -18.072 18.072 18.072) 31.301 10.765 ( -50.780 50.780 50.780) 87.953 23.488 ( 5.567 -5.567 -5.567) 9.642 23.488 ( 5.567 -5.567 -5.567) 9.642 23.607 ( 7.014 -7.014 -7.014) 12.149 ======================= Grid point 6 (7/220) ======================= q-point: ( 0.32 0.00 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.35e-03 0.00e+00 Number of triplets: 670 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 5.999 ( -11.800 11.800 11.800) 20.438 5.999 ( -11.800 11.800 11.800) 20.438 12.411 ( -43.163 43.163 43.163) 74.761 23.324 ( 3.736 -3.736 -3.736) 6.471 23.324 ( 3.736 -3.736 -3.736) 6.471 23.374 ( 6.293 -6.293 -6.293) 10.900 ======================= Grid point 7 (8/220) ======================= q-point: ( 0.37 0.00 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.35e-03 0.00e+00 Number of triplets: 670 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 6.318 ( -6.689 6.689 6.689) 11.586 6.318 ( -6.689 6.689 6.689) 11.586 13.756 ( -33.504 33.504 33.504) 58.031 23.172 ( 5.198 -5.198 -5.198) 9.004 23.226 ( 1.935 -1.935 -1.935) 3.352 23.226 ( 1.935 -1.935 -1.935) 3.352 ======================= Grid point 8 (9/220) ======================= q-point: ( 0.42 0.00 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.35e-03 0.00e+00 Number of triplets: 670 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 6.485 ( -3.142 3.142 3.142) 5.442 6.485 ( -3.142 3.142 3.142) 5.442 14.724 ( -21.531 21.531 21.531) 37.293 23.017 ( 3.597 -3.597 -3.597) 6.230 23.182 ( 0.714 -0.714 -0.714) 1.237 23.182 ( 0.714 -0.714 -0.714) 1.237 ======================= Grid point 9 (10/220) ======================= q-point: ( 0.47 0.00 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.35e-03 0.00e+00 Number of triplets: 670 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 6.552 ( -0.884 0.884 0.884) 1.531 6.552 ( -0.884 0.884 0.884) 1.531 15.235 ( -7.473 7.473 7.473) 12.944 22.929 ( 1.318 -1.318 -1.318) 2.283 23.169 ( 0.146 -0.146 -0.146) 0.253 23.169 ( 0.146 -0.146 -0.146) 0.253 ======================= Grid point 20 (11/220) ======================= q-point: ( 0.05 0.05 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.35e-03 0.00e+00 Number of triplets: 550 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.709 ( -0.000 0.000 72.601) 72.601 1.709 ( -0.000 0.000 72.601) 72.601 2.497 ( -0.000 0.000 106.397) 106.397 24.245 ( 0.000 -0.000 -8.533) 8.533 24.245 ( 0.000 -0.000 -8.533) 8.533 24.500 ( 0.000 -0.000 -0.222) 0.222 ======================= Grid point 21 (12/220) ======================= q-point: ( 0.11 0.05 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.35e-03 0.00e+00 Number of triplets: 1810 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.645 ( -10.666 10.666 67.770) 69.428 2.719 ( -14.260 14.260 64.702) 67.772 4.254 ( -40.767 40.767 90.480) 107.287 24.103 ( 1.734 -1.734 -12.051) 12.298 24.119 ( 0.665 -0.665 -12.421) 12.456 24.430 ( 5.344 -5.344 -0.142) 7.559 ======================= Grid point 22 (13/220) ======================= q-point: ( 0.16 0.05 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.35e-03 0.00e+00 Number of triplets: 1810 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 3.710 ( -15.595 15.595 59.784) 63.723 3.786 ( -16.708 16.708 54.556) 59.453 6.296 ( -49.849 49.849 75.993) 103.657 23.896 ( 2.723 -2.723 -14.084) 14.601 23.927 ( 2.051 -2.051 -14.774) 15.056 24.262 ( 8.491 -8.491 -0.484) 12.018 ======================= Grid point 23 (14/220) ======================= q-point: ( 0.21 0.05 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.35e-03 0.00e+00 Number of triplets: 1810 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 4.713 ( -13.302 13.302 53.184) 56.413 4.733 ( -14.623 14.623 44.501) 49.072 8.303 ( -51.824 51.824 64.274) 97.482 23.663 ( 2.787 -2.787 -14.263) 14.798 23.690 ( 2.761 -2.761 -15.728) 16.206 24.036 ( 9.976 -9.976 -0.837) 14.134 ======================= Grid point 24 (15/220) ======================= q-point: ( 0.26 0.05 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.35e-03 0.00e+00 Number of triplets: 1810 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 5.488 ( -10.509 10.509 34.707) 37.755 5.545 ( -7.674 7.674 47.177) 48.409 10.182 ( -50.218 50.218 53.680) 89.024 23.441 ( 2.609 -2.609 -16.193) 16.608 23.447 ( 1.961 -1.961 -12.763) 13.060 23.795 ( 9.728 -9.728 -0.360) 13.762 ======================= Grid point 25 (16/220) ======================= q-point: ( 0.32 0.05 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.35e-03 0.00e+00 Number of triplets: 1810 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 6.030 ( -5.826 5.826 25.966) 27.242 6.161 ( -0.979 0.979 41.481) 41.504 11.869 ( -45.748 45.748 43.303) 77.852 23.196 ( 1.546 -1.546 -17.278) 17.415 23.282 ( 0.578 -0.578 -10.347) 10.379 23.590 ( 8.275 -8.275 1.644) 11.817 ======================= Grid point 26 (17/220) ======================= q-point: ( 0.37 0.05 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.35e-03 0.00e+00 Number of triplets: 1810 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 6.376 ( -1.627 1.627 19.243) 19.380 6.562 ( 5.176 -5.176 36.407) 37.135 13.296 ( -38.444 38.444 32.404) 63.292 22.971 ( -0.436 0.436 -19.027) 19.037 23.179 ( -0.843 0.843 -8.066) 8.154 23.454 ( 6.612 -6.612 4.710) 10.471 ======================= Grid point 27 (18/220) ======================= q-point: ( 0.42 0.05 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.35e-03 0.00e+00 Number of triplets: 1810 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 6.571 ( 1.561 -1.561 14.970) 15.132 6.784 ( 9.777 -9.777 32.339) 35.171 14.386 ( -28.178 28.178 20.305) 44.724 22.781 ( -3.162 3.162 -20.375) 20.860 23.127 ( -1.894 1.894 -6.688) 7.205 23.387 ( 5.450 -5.450 7.606) 10.828 ======================= Grid point 28 (19/220) ======================= q-point: ( 0.47 0.05 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.35e-03 0.00e+00 Number of triplets: 1810 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 6.666 ( 3.824 -3.824 12.682) 13.787 6.878 ( 12.635 -12.635 29.381) 34.388 15.053 ( -15.125 15.125 6.603) 22.386 22.654 ( -6.415 6.415 -20.246) 22.186 23.104 ( -2.503 2.503 -6.291) 7.218 23.368 ( 4.967 -4.967 9.614) 11.907 ======================= Grid point 29 (20/220) ======================= q-point: (-0.47 0.05 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.35e-03 0.00e+00 Number of triplets: 1810 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 6.694 ( 5.714 -5.714 11.192) 13.805 6.892 ( 14.366 -14.366 27.274) 34.009 15.226 ( -0.376 0.376 -8.252) 8.270 22.617 ( -9.721 9.721 -18.240) 22.841 23.094 ( -2.936 2.936 -6.279) 7.527 23.373 ( 4.897 -4.897 10.661) 12.713 ======================= Grid point 30 (21/220) ======================= q-point: (-0.42 0.05 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.35e-03 0.00e+00 Number of triplets: 1810 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 6.656 ( 7.968 -7.968 9.093) 14.479 6.846 ( 16.085 -16.085 25.516) 34.184 14.882 ( 14.137 -14.137 -22.663) 30.221 22.680 ( -12.153 12.153 -14.906) 22.751 23.099 ( -3.590 3.590 -5.766) 7.683 23.387 ( 4.617 -4.617 10.936) 12.737 ======================= Grid point 31 (22/220) ======================= q-point: (-0.37 0.05 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.35e-03 0.00e+00 Number of triplets: 1810 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 6.521 ( 11.217 -11.217 5.315) 16.730 6.727 ( 18.961 -18.961 23.534) 35.678 14.063 ( 26.888 -26.888 -34.854) 51.582 22.826 ( -13.123 13.123 -11.052) 21.600 23.136 ( -4.722 4.722 -4.092) 7.832 23.417 ( 3.399 -3.399 10.610) 11.648 ======================= Grid point 32 (23/220) ======================= q-point: (-0.32 0.05 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.35e-03 0.00e+00 Number of triplets: 1810 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 6.240 ( 15.744 -15.744 -0.401) 22.269 6.493 ( 23.744 -23.744 20.900) 39.552 12.847 ( 37.526 -37.526 -43.883) 68.864 23.024 ( -12.790 12.790 -7.092) 19.429 23.231 ( -6.228 6.228 -1.265) 8.898 23.485 ( 0.807 -0.807 9.763) 9.830 ======================= Grid point 33 (24/220) ======================= q-point: (-0.26 0.05 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.35e-03 0.00e+00 Number of triplets: 1810 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 5.765 ( 21.349 -21.349 -7.264) 31.053 6.090 ( 30.392 -30.392 17.519) 46.414 11.321 ( 46.434 -46.434 -49.432) 82.194 23.249 ( -11.704 11.704 -3.473) 16.913 23.397 ( -7.633 7.633 1.920) 10.964 23.614 ( -2.787 2.787 8.542) 9.408 ======================= Grid point 34 (25/220) ======================= q-point: (-0.21 0.05 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.35e-03 0.00e+00 Number of triplets: 1810 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 5.074 ( 27.473 -27.473 -13.629) 41.173 5.476 ( 38.026 -38.026 13.665) 55.486 9.558 ( 54.206 -54.206 -51.120) 92.140 23.485 ( -10.809 10.809 -1.099) 15.326 23.622 ( -8.341 8.341 4.262) 12.542 23.809 ( -5.788 5.788 7.354) 11.004 ======================= Grid point 35 (26/220) ======================= q-point: (-0.16 0.05 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.35e-03 0.00e+00 Number of triplets: 1810 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 4.180 ( 33.524 -33.524 -17.332) 50.478 4.641 ( 45.271 -45.271 9.765) 64.763 7.630 ( 61.490 -61.490 -47.706) 99.186 23.725 ( -10.451 10.451 -0.338) 14.783 23.869 ( -7.988 7.988 4.806) 12.276 24.039 ( -6.813 6.813 6.121) 11.415 ======================= Grid point 36 (27/220) ======================= q-point: (-0.11 0.05 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.35e-03 0.00e+00 Number of triplets: 1810 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 3.136 ( 39.089 -39.089 -15.275) 57.352 3.611 ( 50.611 -50.611 5.774) 71.807 5.618 ( 68.990 -68.990 -35.173) 103.712 23.957 ( -9.638 9.638 -0.370) 13.636 24.090 ( -6.607 6.607 3.264) 9.897 24.251 ( -6.105 6.105 3.949) 9.494 ======================= Grid point 37 (28/220) ======================= q-point: (-0.05 0.05 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.35e-03 0.00e+00 Number of triplets: 1000 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.064 ( 43.143 -43.143 -0.000) 61.014 2.438 ( 52.498 -52.498 -0.000) 74.243 3.684 ( 76.140 -76.140 -0.000) 107.678 24.156 ( -7.566 7.566 0.000) 10.699 24.240 ( -4.533 4.533 0.000) 6.410 24.400 ( -4.372 4.372 0.000) 6.183 ======================= Grid point 40 (29/220) ======================= q-point: ( 0.11 0.11 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.35e-03 0.00e+00 Number of triplets: 550 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 3.360 ( -0.000 0.000 68.795) 68.795 3.360 ( -0.000 0.000 68.795) 68.795 4.934 ( -0.000 0.000 102.603) 102.603 23.959 ( 0.000 -0.000 -15.761) 15.761 23.959 ( 0.000 -0.000 -15.761) 15.761 24.490 ( 0.000 -0.000 -0.729) 0.729 ======================= Grid point 41 (30/220) ======================= q-point: ( 0.16 0.11 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.35e-03 0.00e+00 Number of triplets: 1810 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 4.219 ( -6.268 6.268 63.007) 63.627 4.232 ( -6.923 6.923 66.796) 67.510 6.397 ( -24.011 24.011 92.061) 98.124 23.748 ( 0.902 -0.902 -18.031) 18.076 23.755 ( 0.356 -0.356 -18.373) 18.380 24.418 ( 5.051 -5.051 -0.960) 7.207 ======================= Grid point 42 (31/220) ======================= q-point: ( 0.21 0.11 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.35e-03 0.00e+00 Number of triplets: 1810 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 5.065 ( -7.032 7.032 54.068) 54.974 5.192 ( -8.538 8.538 64.680) 65.797 8.080 ( -35.080 35.080 76.247) 90.966 23.511 ( 0.850 -0.850 -18.499) 18.538 23.520 ( 0.733 -0.733 -19.623) 19.650 24.245 ( 8.449 -8.449 -1.239) 12.013 ======================= Grid point 43 (32/220) ======================= q-point: ( 0.26 0.11 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.35e-03 0.00e+00 Number of triplets: 1810 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 5.779 ( -4.752 4.752 44.427) 44.933 6.087 ( -4.156 4.156 62.207) 62.484 9.763 ( -40.510 40.510 60.558) 83.363 23.269 ( 0.983 -0.983 -19.946) 19.994 23.291 ( -0.072 0.072 -17.304) 17.304 24.015 ( 9.632 -9.632 -1.224) 13.676 ======================= Grid point 44 (33/220) ======================= q-point: ( 0.32 0.11 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.35e-03 0.00e+00 Number of triplets: 1810 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 6.313 ( -1.192 1.192 35.549) 35.589 6.808 ( 3.118 -3.118 59.026) 59.190 11.349 ( -41.842 41.842 46.088) 75.004 23.009 ( 1.213 -1.213 -20.512) 20.584 23.120 ( -1.513 1.513 -15.146) 15.297 23.791 ( 8.392 -8.392 -0.174) 11.870 ======================= Grid point 45 (34/220) ======================= q-point: ( 0.37 0.11 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.35e-03 0.00e+00 Number of triplets: 1810 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 6.670 ( 2.363 -2.363 28.604) 28.799 7.312 ( 10.680 -10.680 55.324) 57.349 12.758 ( -39.190 39.190 32.725) 64.363 22.736 ( 0.829 -0.829 -22.046) 22.077 23.009 ( -2.960 2.960 -13.029) 13.685 23.635 ( 5.852 -5.852 2.074) 8.532 ======================= Grid point 46 (35/220) ======================= q-point: ( 0.42 0.11 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.35e-03 0.00e+00 Number of triplets: 1810 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 6.885 ( 5.200 -5.200 24.111) 25.208 7.610 ( 16.887 -16.887 51.767) 57.010 13.905 ( -32.448 32.448 19.734) 49.951 22.468 ( -1.183 1.183 -23.955) 24.013 22.948 ( -4.012 4.012 -11.721) 13.022 23.564 ( 3.797 -3.797 4.691) 7.130 ======================= Grid point 47 (36/220) ======================= q-point: ( 0.47 0.11 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.35e-03 0.00e+00 Number of triplets: 1810 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 7.003 ( 7.273 -7.273 21.637) 23.957 7.750 ( 21.069 -21.069 48.939) 57.296 14.694 ( -21.701 21.701 6.173) 31.304 22.251 ( -4.972 4.972 -24.842) 25.818 22.916 ( -4.607 4.607 -11.333) 13.072 23.556 ( 2.932 -2.932 6.773) 7.942 ======================= Grid point 48 (37/220) ======================= q-point: ( 0.53 0.11 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.35e-03 0.00e+00 Number of triplets: 1810 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 7.055 ( 9.038 -9.038 19.998) 23.734 7.786 ( 23.480 -23.480 46.996) 57.543 15.030 ( -7.873 7.873 -8.426) 13.963 22.139 ( -9.799 9.799 -23.421) 27.213 22.896 ( -5.028 5.028 -11.293) 13.346 23.574 ( 3.010 -3.010 7.915) 8.987 ======================= Grid point 49 (38/220) ======================= q-point: (-0.42 0.11 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.35e-03 0.00e+00 Number of triplets: 1810 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 7.043 ( 11.151 -11.151 17.804) 23.784 7.759 ( 25.070 -25.070 45.639) 57.792 14.858 ( 6.797 -6.797 -23.095) 25.015 22.168 ( -14.112 14.112 -19.611) 27.980 22.891 ( -5.702 5.702 -10.705) 13.402 23.593 ( 3.423 -3.423 8.119) 9.453 ======================= Grid point 50 (39/220) ======================= q-point: (-0.37 0.11 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.35e-03 0.00e+00 Number of triplets: 1810 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 6.937 ( 14.184 -14.184 14.037) 24.483 7.678 ( 27.085 -27.085 44.245) 58.523 14.196 ( 19.984 -19.984 -35.684) 45.520 22.329 ( -16.511 16.511 -14.583) 27.530 22.921 ( -6.905 6.905 -8.869) 13.191 23.604 ( 3.425 -3.425 7.596) 9.009 ======================= Grid point 51 (40/220) ======================= q-point: (-0.32 0.11 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.35e-03 0.00e+00 Number of triplets: 1810 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 6.693 ( 18.388 -18.388 8.536) 27.370 7.513 ( 30.588 -30.588 42.016) 60.304 13.130 ( 30.878 -30.878 -44.374) 62.257 22.581 ( -16.876 16.876 -9.481) 25.680 23.014 ( -8.535 8.535 -5.758) 13.374 23.618 ( 2.338 -2.338 6.607) 7.389 ======================= Grid point 52 (41/220) ======================= q-point: (-0.26 0.11 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.35e-03 0.00e+00 Number of triplets: 1810 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 6.269 ( 23.565 -23.565 2.234) 33.401 7.210 ( 35.957 -35.957 38.014) 63.489 11.761 ( 39.897 -39.897 -47.878) 73.999 22.880 ( -15.760 15.760 -5.055) 22.854 23.186 ( -10.077 10.077 -2.191) 14.418 23.660 ( -0.179 0.179 5.383) 5.389 ======================= Grid point 53 (42/220) ======================= q-point: (-0.21 0.11 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.35e-03 0.00e+00 Number of triplets: 1810 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 5.649 ( 29.145 -29.145 -3.003) 41.326 6.703 ( 42.500 -42.500 30.845) 67.558 10.193 ( 47.875 -47.875 -44.233) 80.874 23.184 ( -13.684 13.684 -1.958) 19.451 23.423 ( -10.862 10.862 0.547) 15.372 23.760 ( -3.762 3.762 4.066) 6.696 ======================= Grid point 54 (43/220) ======================= q-point: (-0.16 0.11 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.35e-03 0.00e+00 Number of triplets: 1810 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 4.858 ( 34.401 -34.401 -4.750) 48.881 5.933 ( 48.403 -48.403 18.115) 70.808 8.545 ( 55.762 -55.762 -29.454) 84.180 23.465 ( -11.627 11.627 -0.480) 16.450 23.688 ( -10.468 10.468 1.394) 14.869 23.925 ( -6.801 6.801 2.506) 9.939 ======================= Grid point 55 (44/220) ======================= q-point: (-0.11 0.11 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.35e-03 0.00e+00 Number of triplets: 1000 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 3.971 ( 38.406 -38.406 -0.000) 54.315 4.870 ( 51.489 -51.489 -0.000) 72.816 6.968 ( 63.848 -63.848 -0.000) 90.295 23.719 ( -10.533 10.533 0.000) 14.896 23.925 ( -8.919 8.919 0.000) 12.614 24.112 ( -7.503 7.503 0.000) 10.611 ======================= Grid point 60 (45/220) ======================= q-point: ( 0.16 0.16 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.35e-03 0.00e+00 Number of triplets: 550 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 4.891 ( -0.000 0.000 62.283) 62.283 4.891 ( -0.000 0.000 62.283) 62.283 7.255 ( -0.000 0.000 96.425) 96.425 23.531 ( 0.000 -0.000 -20.520) 20.520 23.531 ( 0.000 -0.000 -20.520) 20.520 24.462 ( 0.000 -0.000 -1.712) 1.712 ======================= Grid point 61 (46/220) ======================= q-point: ( 0.21 0.16 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.35e-03 0.00e+00 Number of triplets: 1810 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 5.615 ( -1.960 1.960 56.336) 56.404 5.708 ( -8.894 8.894 59.304) 60.623 8.495 ( -12.445 12.445 87.555) 89.306 23.285 ( -0.034 0.034 -21.519) 21.519 23.285 ( -0.103 0.103 -21.192) 21.192 24.382 ( 4.772 -4.772 -2.260) 7.118 ======================= Grid point 62 (47/220) ======================= q-point: ( 0.26 0.16 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.35e-03 0.00e+00 Number of triplets: 1810 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 6.262 ( -0.918 0.918 48.177) 48.195 6.637 ( -10.850 10.850 58.256) 60.243 9.815 ( -20.302 20.302 72.351) 77.840 23.035 ( -0.039 0.039 -21.562) 21.562 23.056 ( -1.087 1.087 -20.173) 20.231 24.201 ( 7.944 -7.944 -2.559) 11.522 ======================= Grid point 63 (48/220) ======================= q-point: ( 0.32 0.16 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.35e-03 0.00e+00 Number of triplets: 1810 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 6.767 ( 1.661 -1.661 39.923) 39.992 7.513 ( -4.946 4.946 58.665) 59.081 11.106 ( -26.794 26.794 54.633) 66.487 22.780 ( 0.474 -0.474 -21.666) 21.676 22.874 ( -2.579 2.579 -18.129) 18.492 23.976 ( 8.461 -8.461 -2.059) 12.142 ======================= Grid point 64 (49/220) ======================= q-point: ( 0.37 0.16 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.35e-03 0.00e+00 Number of triplets: 1810 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 7.118 ( 4.522 -4.522 33.138) 33.749 8.201 ( 4.967 -4.967 59.052) 59.468 12.318 ( -31.004 31.004 37.195) 57.497 22.499 ( 1.475 -1.475 -22.954) 23.049 22.754 ( -4.058 4.058 -16.038) 17.033 23.786 ( 6.306 -6.306 -0.280) 8.923 ======================= Grid point 65 (50/220) ======================= q-point: ( 0.42 0.16 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.35e-03 0.00e+00 Number of triplets: 1810 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 7.341 ( 6.901 -6.901 28.583) 30.203 8.654 ( 14.695 -14.695 58.520) 62.101 13.387 ( -30.833 30.833 21.445) 48.593 22.182 ( 1.400 -1.400 -25.246) 25.324 22.684 ( -5.112 5.112 -14.683) 16.366 23.685 ( 3.362 -3.362 2.215) 5.246 ======================= Grid point 66 (51/220) ======================= q-point: ( 0.47 0.16 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.35e-03 0.00e+00 Number of triplets: 1810 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 7.475 ( 8.682 -8.682 25.959) 28.716 8.897 ( 21.960 -21.960 57.399) 65.262 14.214 ( -25.105 25.105 6.931) 36.174 21.870 ( -1.356 1.356 -27.008) 27.076 22.643 ( -5.679 5.679 -14.206) 16.319 23.670 ( 1.532 -1.532 4.326) 4.838 ======================= Grid point 67 (52/220) ======================= q-point: ( 0.53 0.16 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.35e-03 0.00e+00 Number of triplets: 1810 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 7.546 ( 10.255 -10.255 24.138) 28.160 8.991 ( 26.415 -26.415 56.323) 67.586 14.676 ( -14.108 14.108 -7.625) 21.359 21.647 ( -6.829 6.829 -26.402) 28.113 22.614 ( -6.056 6.056 -14.059) 16.462 23.699 ( 1.145 -1.145 5.502) 5.735 ======================= Grid point 68 (53/220) ======================= q-point: (-0.42 0.16 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.35e-03 0.00e+00 Number of triplets: 1810 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 7.554 ( 12.199 -12.199 21.755) 27.765 8.995 ( 28.875 -28.875 55.448) 68.862 14.668 ( -0.090 0.090 -22.432) 22.432 21.594 ( -13.322 13.322 -22.575) 29.404 22.602 ( -6.702 6.702 -13.338) 16.362 23.733 ( 1.704 -1.704 5.732) 6.218 ======================= Grid point 69 (54/220) ======================= q-point: (-0.37 0.16 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.35e-03 0.00e+00 Number of triplets: 1810 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 7.471 ( 14.993 -14.993 17.833) 27.706 8.941 ( 30.686 -30.686 54.247) 69.470 14.169 ( 13.416 -13.416 -35.434) 40.194 21.736 ( -18.166 18.166 -16.704) 30.643 22.626 ( -7.938 7.938 -11.310) 15.936 23.749 ( 2.493 -2.493 5.237) 6.313 ======================= Grid point 70 (55/220) ======================= q-point: (-0.32 0.16 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.35e-03 0.00e+00 Number of triplets: 1810 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 7.257 ( 18.803 -18.803 12.278) 29.289 8.817 ( 33.227 -33.227 51.427) 69.662 13.258 ( 24.352 -24.352 -43.657) 55.606 22.029 ( -20.115 20.115 -10.633) 30.369 22.717 ( -9.688 9.688 -7.930) 15.831 23.742 ( 2.744 -2.744 4.285) 5.782 ======================= Grid point 71 (56/220) ======================= q-point: (-0.26 0.16 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.35e-03 0.00e+00 Number of triplets: 1810 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 6.873 ( 23.365 -23.365 6.103) 33.602 8.562 ( 37.361 -37.361 44.326) 68.967 12.069 ( 32.834 -32.834 -43.810) 63.839 22.403 ( -19.655 19.655 -5.471) 28.330 22.894 ( -11.413 11.413 -4.042) 16.638 23.729 ( 1.799 -1.799 3.079) 3.994 ======================= Grid point 72 (57/220) ======================= q-point: (-0.21 0.16 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.35e-03 0.00e+00 Number of triplets: 1810 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 6.315 ( 28.053 -28.053 1.234) 39.692 8.062 ( 42.718 -42.718 27.674) 66.449 10.773 ( 40.013 -40.013 -30.194) 64.139 22.798 ( -17.528 17.528 -1.837) 24.857 23.145 ( -12.375 12.375 -1.014) 17.530 23.741 ( -0.652 0.652 1.697) 1.931 ======================= Grid point 73 (58/220) ======================= q-point: (-0.16 0.16 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.35e-03 0.00e+00 Number of triplets: 1000 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 5.615 ( 32.063 -32.063 -0.000) 45.344 7.178 ( 47.090 -47.090 -0.000) 66.595 9.568 ( 47.635 -47.635 -0.000) 67.366 23.161 ( -14.377 14.377 0.000) 20.333 23.429 ( -12.067 12.067 0.000) 17.065 23.806 ( -4.149 4.149 0.000) 5.867 ======================= Grid point 80 (59/220) ======================= q-point: ( 0.21 0.21 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.35e-03 0.00e+00 Number of triplets: 550 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 6.239 ( -0.000 0.000 53.044) 53.044 6.239 ( -0.000 0.000 53.044) 53.044 9.406 ( -0.000 0.000 88.023) 88.023 23.029 ( 0.000 -0.000 -21.991) 21.991 23.029 ( 0.000 -0.000 -21.991) 21.991 24.406 ( 0.000 -0.000 -3.192) 3.192 ======================= Grid point 81 (60/220) ======================= q-point: ( 0.26 0.21 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.35e-03 0.00e+00 Number of triplets: 1810 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 6.818 ( 0.535 -0.535 46.613) 46.619 6.969 ( -11.504 11.504 48.636) 51.285 10.447 ( -4.313 4.313 79.704) 79.937 22.779 ( -0.236 0.236 -21.416) 21.418 22.787 ( -1.009 1.009 -21.024) 21.073 24.311 ( 4.457 -4.457 -3.871) 7.397 ======================= Grid point 82 (61/220) ======================= q-point: ( 0.32 0.21 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.35e-03 0.00e+00 Number of triplets: 1810 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 7.285 ( 2.489 -2.489 39.279) 39.437 7.863 ( -16.490 16.490 46.469) 51.992 11.430 ( -6.942 6.942 66.041) 66.766 22.538 ( 0.098 -0.098 -20.740) 20.741 22.595 ( -2.531 2.531 -18.951) 19.286 24.126 ( 7.052 -7.052 -3.886) 10.704 ======================= Grid point 83 (62/220) ======================= q-point: ( 0.37 0.21 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.35e-03 0.00e+00 Number of triplets: 1810 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 7.618 ( 4.775 -4.775 32.863) 33.550 8.758 ( -12.304 12.304 47.333) 50.431 12.308 ( -11.231 11.231 48.730) 51.253 22.276 ( 1.657 -1.657 -21.322) 21.450 22.464 ( -4.032 4.032 -16.748) 17.692 23.921 ( 6.627 -6.627 -2.610) 9.728 ======================= Grid point 84 (63/220) ======================= q-point: ( 0.42 0.21 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.35e-03 0.00e+00 Number of triplets: 1810 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 7.838 ( 6.686 -6.686 28.363) 29.898 9.492 ( -1.133 1.133 50.529) 50.555 13.092 ( -16.861 16.861 29.775) 38.147 21.954 ( 3.560 -3.560 -23.588) 24.120 22.386 ( -5.085 5.085 -15.218) 16.831 23.780 ( 3.842 -3.842 -0.160) 5.436 ======================= Grid point 85 (64/220) ======================= q-point: ( 0.47 0.21 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.35e-03 0.00e+00 Number of triplets: 1810 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 7.978 ( 8.115 -8.115 25.643) 28.094 9.976 ( 11.539 -11.539 53.882) 56.299 13.768 ( -19.735 19.735 11.658) 30.246 21.579 ( 3.183 -3.183 -26.044) 26.430 22.339 ( -5.610 5.610 -14.533) 16.558 23.737 ( 1.133 -1.133 2.210) 2.729 ======================= Grid point 86 (65/220) ======================= q-point: ( 0.53 0.21 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.35e-03 0.00e+00 Number of triplets: 1810 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 8.061 ( 9.441 -9.441 23.644) 27.154 10.228 ( 21.187 -21.187 55.967) 63.484 14.236 ( -15.914 15.914 -4.857) 23.024 21.239 ( -1.178 1.178 -26.399) 26.452 22.306 ( -5.907 5.907 -14.167) 16.447 23.763 ( -0.085 0.085 3.578) 3.580 ======================= Grid point 87 (66/220) ======================= q-point: (-0.42 0.21 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.35e-03 0.00e+00 Number of triplets: 1810 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 8.083 ( 11.202 -11.202 21.029) 26.328 10.318 ( 26.974 -26.974 56.733) 68.366 14.346 ( -5.508 5.508 -20.499) 21.929 21.060 ( -8.856 8.856 -23.018) 26.205 22.289 ( -6.463 6.463 -13.216) 16.069 23.809 ( 0.082 -0.082 3.892) 3.894 ======================= Grid point 88 (67/220) ======================= q-point: (-0.37 0.21 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.35e-03 0.00e+00 Number of triplets: 1810 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 8.016 ( 13.791 -13.791 16.858) 25.779 10.306 ( 30.291 -30.291 55.868) 70.401 14.004 ( 7.296 -7.296 -33.953) 35.486 21.128 ( -16.580 16.580 -16.609) 28.735 22.310 ( -7.652 7.652 -10.942) 15.389 23.840 ( 1.033 -1.033 3.444) 3.741 ======================= Grid point 89 (68/220) ======================= q-point: (-0.32 0.21 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.35e-03 0.00e+00 Number of triplets: 1810 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 7.820 ( 17.270 -17.270 11.101) 26.828 10.198 ( 33.048 -33.048 51.048) 69.212 13.259 ( 18.112 -18.112 -40.607) 48.010 21.422 ( -21.159 21.159 -9.668) 31.447 22.401 ( -9.446 9.446 -7.302) 15.224 23.839 ( 2.070 -2.070 2.538) 3.875 ======================= Grid point 90 (69/220) ======================= q-point: (-0.26 0.21 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.35e-03 0.00e+00 Number of triplets: 1810 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 7.464 ( 21.283 -21.283 4.838) 30.485 9.906 ( 36.680 -36.680 34.897) 62.520 12.299 ( 25.819 -25.819 -31.893) 48.481 21.856 ( -22.197 22.197 -3.905) 31.633 22.582 ( -11.322 11.322 -3.176) 16.323 23.807 ( 2.474 -2.474 1.372) 3.758 ======================= Grid point 91 (70/220) ======================= q-point: (-0.21 0.21 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.35e-03 0.00e+00 Number of triplets: 1000 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 6.948 ( 25.148 -25.148 -0.000) 35.564 9.220 ( 40.582 -40.582 -0.000) 57.391 11.420 ( 32.350 -32.350 -0.000) 45.750 22.338 ( -20.685 20.685 0.000) 29.254 22.845 ( -12.496 12.496 0.000) 17.672 23.765 ( 1.641 -1.641 -0.000) 2.320 ======================= Grid point 100 (71/220) ======================= q-point: ( 0.26 0.26 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.35e-03 0.00e+00 Number of triplets: 550 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 7.343 ( -0.000 0.000 41.526) 41.526 7.343 ( -0.000 0.000 41.526) 41.526 11.337 ( -0.000 0.000 77.509) 77.509 22.534 ( 0.000 -0.000 -20.007) 20.007 22.534 ( 0.000 -0.000 -20.007) 20.007 24.311 ( 0.000 -0.000 -4.957) 4.957 ======================= Grid point 101 (72/220) ======================= q-point: ( 0.32 0.26 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.35e-03 0.00e+00 Number of triplets: 1810 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 7.771 ( 1.682 -1.682 35.002) 35.082 7.957 ( -13.660 13.660 36.088) 40.933 12.186 ( 1.254 -1.254 69.294) 69.316 22.311 ( 0.129 -0.129 -18.300) 18.301 22.331 ( -1.536 1.536 -17.795) 17.927 24.201 ( 3.935 -3.935 -5.473) 7.805 ======================= Grid point 102 (73/220) ======================= q-point: ( 0.37 0.26 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.35e-03 0.00e+00 Number of triplets: 1810 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 8.080 ( 3.582 -3.582 28.950) 29.390 8.784 ( -21.989 21.989 32.564) 45.026 12.872 ( 3.319 -3.319 57.448) 57.640 22.087 ( 1.643 -1.643 -17.727) 17.878 22.192 ( -3.054 3.054 -15.380) 15.975 24.023 ( 5.613 -5.613 -4.792) 9.273 ======================= Grid point 103 (74/220) ======================= q-point: ( 0.42 0.26 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.35e-03 0.00e+00 Number of triplets: 1810 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 8.287 ( 5.084 -5.084 24.533) 25.565 9.686 ( -21.987 21.987 32.111) 44.699 13.375 ( 3.327 -3.327 42.760) 43.018 21.801 ( 4.717 -4.717 -19.279) 20.400 22.109 ( -4.112 4.112 -13.586) 14.779 23.859 ( 4.233 -4.233 -2.590) 6.522 ======================= Grid point 104 (75/220) ======================= q-point: ( 0.47 0.26 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.35e-03 0.00e+00 Number of triplets: 1810 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 8.424 ( 6.142 -6.142 21.751) 23.421 10.504 ( -13.446 13.446 35.623) 40.381 13.727 ( 0.073 -0.073 25.163) 25.163 21.419 ( 7.067 -7.067 -21.885) 24.059 22.059 ( -4.609 4.609 -12.610) 14.196 23.779 ( 1.405 -1.405 0.105) 1.989 ======================= Grid point 105 (76/220) ======================= q-point: ( 0.53 0.26 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.35e-03 0.00e+00 Number of triplets: 1810 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 8.511 ( 7.178 -7.178 19.602) 22.075 11.109 ( 0.689 -0.689 42.267) 42.278 13.956 ( -4.111 4.111 5.087) 7.726 20.999 ( 5.508 -5.508 -22.914) 24.202 22.026 ( -4.828 4.828 -11.939) 13.754 23.785 ( -0.576 0.576 1.870) 2.039 ======================= Grid point 106 (77/220) ======================= q-point: ( 0.58 0.26 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.35e-03 0.00e+00 Number of triplets: 1810 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 8.540 ( 8.736 -8.736 16.766) 20.826 11.458 ( 14.480 -14.480 48.694) 52.824 13.999 ( -3.624 3.624 -15.204) 16.045 20.685 ( -1.153 1.153 -20.167) 20.233 22.010 ( -5.264 5.264 -10.685) 13.023 23.833 ( -1.069 1.069 2.388) 2.827 ======================= Grid point 107 (78/220) ======================= q-point: (-0.37 0.26 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.35e-03 0.00e+00 Number of triplets: 1810 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 8.481 ( 11.159 -11.159 12.339) 20.032 11.585 ( 24.261 -24.261 50.883) 61.370 13.735 ( 3.102 -3.102 -31.444) 31.748 20.622 ( -10.744 10.744 -13.667) 20.437 22.033 ( -6.331 6.331 -8.127) 12.092 23.878 ( -0.436 0.436 2.018) 2.110 ======================= Grid point 108 (79/220) ======================= q-point: (-0.32 0.26 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.35e-03 0.00e+00 Number of triplets: 1810 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 8.295 ( 14.407 -14.407 6.367) 21.346 11.490 ( 30.957 -30.957 40.370) 59.551 13.168 ( 11.166 -11.166 -32.721) 36.332 20.857 ( -18.618 18.618 -6.136) 27.035 22.126 ( -8.062 8.062 -4.258) 12.171 23.894 ( 0.774 -0.774 1.146) 1.585 ======================= Grid point 109 (80/220) ======================= q-point: (-0.26 0.26 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.35e-03 0.00e+00 Number of triplets: 1000 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 7.954 ( 18.029 -18.029 -0.000) 25.497 10.976 ( 35.125 -35.125 -0.000) 49.674 12.605 ( 18.346 -18.346 -0.000) 25.945 21.307 ( -22.267 22.267 0.000) 31.491 22.312 ( -9.987 9.987 0.000) 14.124 23.868 ( 1.957 -1.957 -0.000) 2.768 ======================= Grid point 120 (81/220) ======================= q-point: ( 0.32 0.32 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.35e-03 0.00e+00 Number of triplets: 550 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 8.164 ( -0.000 0.000 28.997) 28.997 8.164 ( -0.000 0.000 28.997) 28.997 12.998 ( -0.000 0.000 64.833) 64.833 22.118 ( 0.000 -0.000 -15.370) 15.370 22.118 ( 0.000 -0.000 -15.370) 15.370 24.177 ( 0.000 -0.000 -6.516) 6.516 ======================= Grid point 121 (82/220) ======================= q-point: ( 0.37 0.32 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.35e-03 0.00e+00 Number of triplets: 1810 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 8.446 ( 1.712 -1.712 23.175) 23.302 8.649 ( -15.136 15.136 23.469) 31.765 13.654 ( 4.717 -4.717 56.385) 56.778 21.941 ( 1.310 -1.310 -13.375) 13.503 21.974 ( -1.532 1.532 -12.699) 12.882 24.061 ( 3.079 -3.079 -6.464) 7.794 ======================= Grid point 122 (83/220) ======================= q-point: ( 0.42 0.32 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.35e-03 0.00e+00 Number of triplets: 1810 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 8.634 ( 2.908 -2.908 18.798) 19.242 9.386 ( -25.838 25.838 19.525) 41.430 14.082 ( 9.711 -9.711 45.907) 47.917 21.721 ( 4.671 -4.671 -13.587) 15.108 21.888 ( -2.613 2.613 -10.622) 11.247 23.910 ( 3.624 -3.624 -4.774) 7.004 ======================= Grid point 123 (84/220) ======================= q-point: ( 0.47 0.32 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.35e-03 0.00e+00 Number of triplets: 1810 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 8.758 ( 3.612 -3.612 15.959) 16.757 10.261 ( -29.668 29.668 17.803) 45.577 14.276 ( 13.319 -13.319 33.950) 38.825 21.392 ( 9.006 -9.006 -15.551) 20.100 21.840 ( -3.122 3.122 -9.346) 10.336 23.805 ( 1.707 -1.707 -1.979) 3.122 ======================= Grid point 124 (85/220) ======================= q-point: ( 0.53 0.32 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.35e-03 0.00e+00 Number of triplets: 1810 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 8.839 ( 4.328 -4.328 13.701) 15.006 11.137 ( -26.262 26.262 19.000) 41.718 14.258 ( 15.023 -15.023 19.748) 29.007 20.963 ( 10.847 -10.847 -16.582) 22.590 21.812 ( -3.316 3.316 -8.365) 9.590 23.784 ( -0.526 0.526 0.250) 0.785 ======================= Grid point 125 (86/220) ======================= q-point: ( 0.58 0.32 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.35e-03 0.00e+00 Number of triplets: 1810 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 8.868 ( 5.656 -5.656 10.703) 13.361 11.889 ( -16.405 16.405 23.594) 33.090 14.031 ( 15.547 -15.547 1.877) 22.066 20.557 ( 7.359 -7.359 -14.093) 17.519 21.803 ( -3.671 3.671 -6.811) 8.564 23.820 ( -1.618 1.618 1.089) 2.534 ======================= Grid point 126 (87/220) ======================= q-point: (-0.37 0.32 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.35e-03 0.00e+00 Number of triplets: 1810 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 8.811 ( 7.926 -7.926 6.095) 12.759 12.421 ( -1.450 1.450 30.304) 30.373 13.570 ( 15.348 -15.348 -18.485) 28.510 20.350 ( -1.393 1.393 -7.710) 7.958 21.834 ( -4.607 4.607 -4.008) 7.649 23.871 ( -1.518 1.518 0.841) 2.306 ======================= Grid point 127 (88/220) ======================= q-point: (-0.32 0.32 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.35e-03 0.00e+00 Number of triplets: 1000 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 8.629 ( 11.024 -11.024 -0.000) 15.591 12.452 ( 24.110 -24.110 -0.000) 34.097 13.096 ( 5.378 -5.378 -0.000) 7.605 20.458 ( -11.571 11.571 0.000) 16.363 21.935 ( -6.205 6.205 0.000) 8.775 23.902 ( -0.585 0.585 0.000) 0.828 ======================= Grid point 140 (89/220) ======================= q-point: ( 0.37 0.37 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.35e-03 0.00e+00 Number of triplets: 550 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 8.701 ( -0.000 0.000 17.426) 17.426 8.701 ( -0.000 0.000 17.426) 17.426 14.337 ( -0.000 0.000 49.708) 49.708 21.826 ( 0.000 -0.000 -9.766) 9.766 21.826 ( 0.000 -0.000 -9.766) 9.766 24.016 ( 0.000 -0.000 -7.086) 7.086 ======================= Grid point 141 (90/220) ======================= q-point: ( 0.42 0.37 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.35e-03 0.00e+00 Number of triplets: 1810 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 8.863 ( 1.026 -1.026 13.014) 13.095 9.066 ( -15.990 15.990 12.845) 26.007 14.789 ( 6.465 -6.465 40.596) 41.613 21.690 ( 3.245 -3.245 -8.264) 9.453 21.740 ( -1.107 1.107 -7.438) 7.601 23.911 ( 1.904 -1.904 -6.071) 6.641 ======================= Grid point 142 (91/220) ======================= q-point: ( 0.47 0.37 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.35e-03 0.00e+00 Number of triplets: 1810 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 8.967 ( 1.435 -1.435 10.104) 10.306 9.717 ( -27.963 27.963 9.510) 40.673 14.979 ( 12.704 -12.704 30.454) 35.358 21.458 ( 8.415 -8.415 -8.880) 14.848 21.697 ( -1.665 1.665 -5.917) 6.369 23.811 ( 1.494 -1.494 -3.543) 4.125 ======================= Grid point 143 (92/220) ======================= q-point: ( 0.53 0.37 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.35e-03 0.00e+00 Number of triplets: 1810 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 9.034 ( 1.816 -1.816 7.768) 8.182 10.546 ( -33.815 33.815 7.353) 48.384 14.911 ( 18.057 -18.057 19.526) 32.146 21.097 ( 12.950 -12.950 -9.215) 20.501 21.676 ( -1.905 1.905 -4.698) 5.416 23.770 ( -0.241 0.241 -1.030) 1.085 ======================= Grid point 144 (93/220) ======================= q-point: ( 0.58 0.37 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.35e-03 0.00e+00 Number of triplets: 1810 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 9.055 ( 2.866 -2.866 4.683) 6.194 11.415 ( -33.359 33.359 5.601) 47.509 14.595 ( 22.770 -22.770 7.956) 33.170 20.686 ( 13.346 -13.346 -6.428) 19.939 21.679 ( -2.265 2.265 -2.934) 4.344 23.789 ( -1.578 1.578 0.129) 2.236 ======================= Grid point 145 (94/220) ======================= q-point: (-0.37 0.37 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.35e-03 0.00e+00 Number of triplets: 1000 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 8.995 ( 4.955 -4.955 -0.000) 7.007 12.169 ( -26.575 26.575 0.000) 37.582 14.053 ( 26.554 -26.554 -0.000) 37.553 20.386 ( 8.028 -8.028 -0.000) 11.354 21.722 ( -3.136 3.136 0.000) 4.435 23.834 ( -1.964 1.964 0.000) 2.777 ======================= Grid point 160 (95/220) ======================= q-point: ( 0.42 0.42 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.35e-03 0.00e+00 Number of triplets: 550 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 8.997 ( -0.000 0.000 8.515) 8.515 8.997 ( -0.000 0.000 8.515) 8.515 15.290 ( -0.000 0.000 31.723) 31.723 21.658 ( 0.000 -0.000 -4.906) 4.906 21.658 ( 0.000 -0.000 -4.906) 4.906 23.862 ( 0.000 -0.000 -5.780) 5.780 ======================= Grid point 161 (96/220) ======================= q-point: ( 0.47 0.42 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.35e-03 0.00e+00 Number of triplets: 1810 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 9.073 ( 0.230 -0.230 5.516) 5.525 9.271 ( -16.393 16.393 5.292) 23.779 15.519 ( 7.030 -7.030 21.554) 23.736 21.550 ( 5.274 -5.274 -3.874) 8.405 21.619 ( -0.605 0.605 -3.216) 3.328 23.793 ( 0.740 -0.740 -3.777) 3.919 ======================= Grid point 162 (97/220) ======================= q-point: ( 0.53 0.42 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.35e-03 0.00e+00 Number of triplets: 1810 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 9.118 ( 0.307 -0.307 3.119) 3.149 9.854 ( -28.839 28.839 2.717) 40.875 15.466 ( 13.582 -13.582 10.820) 22.046 21.315 ( 11.147 -11.147 -3.197) 16.085 21.607 ( -0.929 0.929 -1.856) 2.274 23.753 ( 0.058 -0.058 -1.306) 1.309 ======================= Grid point 163 (98/220) ======================= q-point: (-0.42 -0.58 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.35e-03 0.00e+00 Number of triplets: 1000 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 9.124 ( 1.035 -1.035 -0.000) 1.463 10.628 ( -35.042 35.042 0.000) 49.557 15.144 ( 19.268 -19.268 -0.000) 27.249 20.986 ( 14.592 -14.592 -0.000) 20.636 21.622 ( -1.370 1.370 0.000) 1.938 23.758 ( -0.973 0.973 0.000) 1.376 ======================= Grid point 181 (99/220) ======================= q-point: ( 0.47 0.47 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.35e-03 0.00e+00 Number of triplets: 550 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 9.120 ( -0.000 0.000 2.437) 2.437 9.120 ( -0.000 0.000 2.437) 2.437 15.792 ( -0.000 0.000 10.984) 10.984 21.586 ( 0.000 -0.000 -1.419) 1.419 21.586 ( 0.000 -0.000 -1.419) 1.419 23.764 ( 0.000 -0.000 -2.277) 2.277 ======================= Grid point 182 (100/220) ======================= q-point: (-0.47 -0.53 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.35e-03 0.00e+00 Number of triplets: 1000 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 9.135 ( -0.112 0.112 0.000) 0.159 9.330 ( -16.505 16.505 0.000) 23.342 15.773 ( 7.097 -7.097 -0.000) 10.037 21.506 ( 6.185 -6.185 -0.000) 8.746 21.583 ( -0.387 0.387 0.000) 0.548 23.747 ( 0.227 -0.227 -0.000) 0.322 ======================= Grid point 406 (101/220) ======================= q-point: ( 0.16 0.11 0.05) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.35e-03 0.00e+00 Number of triplets: 1810 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 3.391 ( -0.000 10.019 63.873) 64.654 3.814 ( -0.000 36.047 62.056) 71.766 5.610 ( -0.000 49.685 86.294) 99.576 23.900 ( 0.000 -5.102 -14.281) 15.165 23.974 ( 0.000 0.742 -16.103) 16.120 24.367 ( 0.000 -9.875 -0.452) 9.886 ======================= Grid point 407 (102/220) ======================= q-point: ( 0.21 0.11 0.05) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.35e-03 0.00e+00 Number of triplets: 3430 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 4.298 ( -9.593 12.627 56.515) 58.698 4.892 ( 10.502 38.995 57.334) 70.130 7.303 ( -28.069 49.162 74.118) 93.264 23.663 ( -0.351 -5.872 -15.546) 16.622 23.767 ( 1.810 0.170 -17.899) 17.991 24.202 ( 3.799 -12.713 -0.808) 13.293 ======================= Grid point 408 (103/220) ======================= q-point: ( 0.26 0.11 0.05) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.35e-03 0.00e+00 Number of triplets: 3430 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 5.169 ( -9.799 11.280 48.174) 50.438 5.793 ( 18.690 34.547 52.650) 65.687 9.071 ( -42.015 47.278 61.213) 88.020 23.412 ( -1.216 -6.575 -16.735) 18.022 23.535 ( 2.394 -0.176 -17.023) 17.191 23.982 ( 5.739 -12.936 -0.892) 14.180 ======================= Grid point 409 (104/220) ======================= q-point: ( 0.32 0.11 0.05) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.35e-03 0.00e+00 Number of triplets: 3430 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 5.884 ( -4.670 9.090 39.108) 40.422 6.483 ( 24.090 25.835 48.290) 59.831 10.771 ( -46.832 44.202 49.194) 81.038 23.150 ( -3.072 -7.894 -17.975) 19.871 23.321 ( 1.528 -0.751 -14.652) 14.751 23.770 ( 6.317 -9.585 -0.050) 11.480 ======================= Grid point 410 (105/220) ======================= q-point: ( 0.37 0.11 0.05) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.35e-03 0.00e+00 Number of triplets: 3430 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 6.395 ( 2.578 7.305 30.302) 31.277 6.963 ( 27.688 15.919 44.731) 54.963 12.307 ( -45.520 39.177 37.725) 70.923 22.883 ( -5.390 -9.043 -19.255) 21.945 23.148 ( -1.486 -1.707 -12.190) 12.399 23.624 ( 6.632 -4.211 1.771) 8.053 ======================= Grid point 411 (106/220) ======================= q-point: ( 0.42 0.11 0.05) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.35e-03 0.00e+00 Number of triplets: 3430 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 6.711 ( 9.112 5.722 23.448) 25.799 7.262 ( 30.471 7.637 41.782) 52.274 13.591 ( -39.408 31.549 26.036) 56.800 22.625 ( -8.531 -8.707 -20.695) 24.018 23.036 ( -5.096 -2.065 -9.983) 11.397 23.553 ( 7.097 -0.213 3.777) 8.042 ======================= Grid point 412 (107/220) ======================= q-point: ( 0.47 0.11 0.05) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.35e-03 0.00e+00 Number of triplets: 3430 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 6.880 ( 13.444 3.793 19.326) 23.846 7.420 ( 32.916 2.580 39.226) 51.271 14.533 ( -29.164 20.877 13.310) 38.256 22.411 ( -12.611 -6.429 -21.378) 25.639 22.981 ( -7.444 -1.599 -8.622) 11.502 23.530 ( 7.364 1.201 5.383) 9.201 ======================= Grid point 413 (108/220) ======================= q-point: ( 0.53 0.11 0.05) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.35e-03 0.00e+00 Number of triplets: 3430 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 6.950 ( 15.773 1.348 17.240) 23.405 7.483 ( 35.052 0.467 37.045) 51.002 15.036 ( -15.707 7.373 -0.871) 17.374 22.287 ( -16.907 -2.404 -20.181) 26.437 22.963 ( -8.239 -0.594 -8.263) 11.683 23.527 ( 7.174 0.640 6.502) 9.703 ======================= Grid point 426 (109/220) ======================= q-point: ( 0.21 0.16 0.05) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.35e-03 0.00e+00 Number of triplets: 1810 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 4.878 ( -0.000 1.128 62.236) 62.246 5.236 ( -0.000 28.193 59.059) 65.443 7.625 ( -0.000 29.369 85.779) 90.667 23.501 ( 0.000 -2.644 -19.749) 19.925 23.545 ( 0.000 1.094 -19.914) 19.944 24.346 ( 0.000 -9.618 -1.437) 9.725 ======================= Grid point 427 (110/220) ======================= q-point: ( 0.26 0.16 0.05) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.35e-03 0.00e+00 Number of triplets: 3430 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 5.630 ( -4.421 2.650 55.990) 56.226 6.212 ( 7.339 31.309 55.055) 63.759 9.018 ( -19.437 30.677 72.520) 81.105 23.232 ( -1.175 -3.723 -21.029) 21.388 23.329 ( 0.951 2.199 -19.118) 19.267 24.174 ( 3.641 -12.354 -1.724) 12.994 ======================= Grid point 428 (111/220) ======================= q-point: ( 0.32 0.16 0.05) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.35e-03 0.00e+00 Number of triplets: 3430 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 6.298 ( -0.249 3.268 47.007) 47.121 7.051 ( 14.428 24.227 54.433) 61.303 10.448 ( -32.649 32.504 56.667) 73.032 22.957 ( -3.140 -5.406 -21.348) 22.245 23.133 ( 1.186 3.013 -17.599) 17.894 23.957 ( 5.239 -11.817 -1.377) 13.000 ======================= Grid point 429 (112/220) ======================= q-point: ( 0.37 0.16 0.05) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.35e-03 0.00e+00 Number of triplets: 3430 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 6.793 ( 6.904 3.658 37.868) 38.666 7.695 ( 20.688 12.315 54.619) 59.690 11.826 ( -39.012 33.453 41.177) 65.853 22.678 ( -4.528 -7.358 -21.831) 23.479 22.965 ( -0.641 2.462 -15.977) 16.178 23.771 ( 5.097 -7.625 0.014) 9.172 ======================= Grid point 430 (113/220) ======================= q-point: ( 0.42 0.16 0.05) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.35e-03 0.00e+00 Number of triplets: 3430 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 7.114 ( 13.164 3.344 30.901) 33.754 8.129 ( 26.449 1.212 53.876) 60.030 13.061 ( -38.856 31.351 26.945) 56.734 22.381 ( -5.575 -8.280 -23.406) 25.446 22.841 ( -4.359 1.475 -14.164) 14.893 23.668 ( 4.430 -2.641 1.947) 5.513 ======================= Grid point 431 (114/220) ======================= q-point: ( 0.47 0.16 0.05) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.35e-03 0.00e+00 Number of triplets: 3430 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 7.300 ( 17.320 2.298 26.684) 31.895 8.375 ( 31.361 -6.559 52.349) 61.375 14.051 ( -32.856 24.957 13.360) 43.369 22.088 ( -8.294 -6.554 -24.995) 27.139 22.769 ( -7.341 1.240 -12.837) 14.840 23.641 ( 3.871 0.007 3.664) 5.330 ======================= Grid point 432 (115/220) ======================= q-point: ( 0.53 0.16 0.05) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.35e-03 0.00e+00 Number of triplets: 3430 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 7.397 ( 19.738 0.616 24.387) 31.379 8.483 ( 34.988 -10.848 50.708) 62.556 14.679 ( -21.912 14.061 -0.670) 26.045 21.866 ( -12.839 -1.794 -24.857) 28.034 22.735 ( -8.613 1.794 -12.365) 15.176 23.651 ( 3.382 0.074 4.893) 5.948 ======================= Grid point 433 (116/220) ======================= q-point: (-0.42 0.16 0.05) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.35e-03 0.00e+00 Number of triplets: 3430 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 7.426 ( 21.403 -1.639 22.583) 31.157 8.503 ( 37.398 -12.882 49.220) 63.144 14.845 ( -7.842 0.095 -15.426) 17.305 21.787 ( -17.795 4.890 -21.943) 28.672 22.721 ( -8.942 2.825 -12.138) 15.338 23.670 ( 2.999 -1.257 5.564) 6.444 ======================= Grid point 434 (117/220) ======================= q-point: (-0.37 0.16 0.05) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.35e-03 0.00e+00 Number of triplets: 3430 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 7.380 ( 23.494 -4.200 19.888) 31.066 8.462 ( 39.073 -14.719 47.652) 63.356 14.508 ( 6.608 -13.686 -29.268) 32.979 21.882 ( -21.168 10.932 -16.988) 29.261 22.731 ( -9.463 4.095 -11.090) 15.142 23.679 ( 2.754 -2.618 5.639) 6.800 ======================= Grid point 435 (118/220) ======================= q-point: (-0.32 0.16 0.05) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.35e-03 0.00e+00 Number of triplets: 3430 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 7.231 ( 27.093 -6.721 15.385) 31.874 8.351 ( 40.573 -18.404 45.471) 63.659 13.722 ( 19.690 -24.501 -39.621) 50.575 22.119 ( -22.175 14.157 -11.729) 28.805 22.788 ( -10.778 5.452 -8.504) 14.772 23.679 ( 2.419 -2.769 5.180) 6.353 ======================= Grid point 436 (119/220) ======================= q-point: (-0.26 0.16 0.05) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.35e-03 0.00e+00 Number of triplets: 3430 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 6.937 ( 32.613 -9.208 9.172) 35.107 8.129 ( 42.429 -24.856 41.696) 64.472 12.597 ( 31.541 -31.682 -44.419) 63.021 22.433 ( -21.771 14.040 -7.280) 26.909 22.917 ( -12.615 6.508 -4.657) 14.939 23.688 ( 1.661 -0.595 4.362) 4.706 ======================= Grid point 437 (120/220) ======================= q-point: (-0.21 0.16 0.05) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.35e-03 0.00e+00 Number of triplets: 3430 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 6.464 ( 39.370 -11.867 2.764) 41.213 7.730 ( 45.074 -33.304 34.245) 65.677 11.259 ( 43.103 -35.902 -41.346) 69.688 22.769 ( -21.102 11.465 -3.835) 24.320 23.116 ( -14.297 5.904 -1.107) 15.508 23.741 ( 0.463 4.668 3.380) 5.782 ======================= Grid point 438 (121/220) ======================= q-point: (-0.16 0.16 0.05) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.35e-03 0.00e+00 Number of triplets: 3430 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 5.818 ( 46.136 -14.411 -1.272) 48.351 7.074 ( 48.497 -41.095 19.930) 66.618 9.844 ( 55.033 -38.847 -26.733) 72.474 23.096 ( -19.956 8.575 -1.300) 21.759 23.343 ( -15.985 2.850 0.416) 16.242 23.870 ( -0.647 11.364 2.180) 11.590 ======================= Grid point 439 (122/220) ======================= q-point: (-0.11 0.16 0.05) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.35e-03 0.00e+00 Number of triplets: 1810 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 5.055 ( 52.029 -15.527 -0.000) 54.297 6.102 ( 52.714 -43.755 -0.000) 68.508 8.496 ( 66.347 -43.322 -0.000) 79.238 23.397 ( -17.588 6.710 0.000) 18.824 23.562 ( -17.984 0.540 0.000) 17.992 24.050 ( -1.050 14.418 0.000) 14.456 ======================= Grid point 446 (123/220) ======================= q-point: ( 0.26 0.21 0.05) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.35e-03 0.00e+00 Number of triplets: 1810 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 6.243 ( -0.000 0.674 54.391) 54.395 6.525 ( -0.000 23.661 51.038) 56.256 9.568 ( -0.000 13.651 80.603) 81.750 23.004 ( 0.000 -2.220 -22.133) 22.244 23.069 ( 0.000 3.184 -20.757) 20.999 24.297 ( 0.000 -9.071 -2.877) 9.516 ======================= Grid point 447 (124/220) ======================= q-point: ( 0.32 0.21 0.05) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.35e-03 0.00e+00 Number of triplets: 3430 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 6.847 ( 3.574 2.464 47.831) 48.027 7.417 ( -3.096 26.312 47.696) 54.560 10.655 ( -10.458 13.723 67.716) 69.879 22.725 ( -2.194 -3.882 -21.753) 22.205 22.879 ( 0.738 5.033 -19.438) 20.093 24.119 ( 3.322 -11.204 -2.989) 12.062 ======================= Grid point 448 (125/220) ======================= q-point: ( 0.37 0.21 0.05) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.35e-03 0.00e+00 Number of triplets: 3430 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 7.311 ( 10.453 3.808 39.513) 41.049 8.272 ( 0.252 18.767 49.265) 52.719 11.701 ( -20.102 16.559 50.932) 57.204 22.454 ( -3.683 -6.062 -21.433) 22.576 22.715 ( 0.164 5.331 -18.093) 18.863 23.917 ( 4.316 -9.673 -2.062) 10.791 ======================= Grid point 449 (126/220) ======================= q-point: ( 0.42 0.21 0.05) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.35e-03 0.00e+00 Number of triplets: 3430 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 7.621 ( 15.967 4.024 32.896) 36.787 8.956 ( 9.554 6.085 52.233) 53.447 12.687 ( -27.413 20.740 32.999) 47.650 22.155 ( -3.163 -8.242 -22.828) 24.476 22.584 ( -2.838 4.231 -16.490) 17.259 23.769 ( 3.369 -5.238 -0.139) 6.229 ======================= Grid point 450 (127/220) ======================= q-point: ( 0.47 0.21 0.05) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.35e-03 0.00e+00 Number of triplets: 3430 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 7.813 ( 19.572 3.486 28.728) 34.936 9.403 ( 19.731 -6.077 54.257) 58.052 13.562 ( -29.393 21.938 16.311) 40.140 21.811 ( -3.384 -8.406 -25.177) 26.758 22.498 ( -6.135 3.367 -15.000) 16.552 23.713 ( 1.901 -1.401 1.832) 2.989 ======================= Grid point 451 (128/220) ======================= q-point: ( 0.53 0.21 0.05) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.35e-03 0.00e+00 Number of triplets: 3430 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 7.925 ( 21.797 2.394 26.269) 34.219 9.637 ( 27.508 -14.631 54.904) 63.129 14.216 ( -24.466 17.083 1.004) 29.857 21.485 ( -6.666 -4.616 -26.152) 27.380 22.450 ( -7.840 3.353 -14.237) 16.595 23.721 ( 0.762 -0.102 3.207) 3.298 ======================= Grid point 452 (129/220) ======================= q-point: ( 0.58 0.21 0.05) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.35e-03 0.00e+00 Number of triplets: 3430 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 7.974 ( 23.507 0.666 24.142) 33.703 9.723 ( 32.286 -19.602 54.692) 66.466 14.506 ( -13.487 6.277 -14.023) 20.444 21.288 ( -12.449 3.008 -23.975) 27.181 22.424 ( -8.474 4.011 -13.704) 16.604 23.754 ( 0.205 -0.777 3.883) 3.965 ======================= Grid point 453 (130/220) ======================= q-point: (-0.37 0.21 0.05) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.35e-03 0.00e+00 Number of triplets: 3430 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 7.947 ( 25.587 -1.716 21.034) 33.167 9.716 ( 34.792 -22.700 53.744) 67.928 14.332 ( 0.403 -6.917 -28.218) 29.056 21.304 ( -18.321 11.605 -18.712) 28.644 22.427 ( -9.174 5.188 -12.377) 16.256 23.781 ( 0.280 -2.230 3.910) 4.510 ======================= Grid point 454 (131/220) ======================= q-point: (-0.32 0.21 0.05) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.35e-03 0.00e+00 Number of triplets: 3430 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 7.815 ( 28.727 -4.562 16.213) 33.300 9.633 ( 36.104 -26.107 51.226) 67.890 13.706 ( 13.786 -17.772 -38.478) 44.570 21.532 ( -21.867 17.301 -12.448) 30.536 22.481 ( -10.574 6.834 -9.581) 15.821 23.785 ( 0.738 -3.370 3.409) 4.850 ======================= Grid point 455 (132/220) ======================= q-point: (-0.26 0.21 0.05) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.35e-03 0.00e+00 Number of triplets: 3430 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 7.538 ( 33.091 -7.666 9.954) 35.396 9.437 ( 37.260 -31.450 44.580) 66.067 12.756 ( 25.665 -24.189 -40.618) 53.792 21.895 ( -22.999 18.507 -6.968) 30.332 22.616 ( -12.423 8.725 -5.610) 16.184 23.769 ( 1.080 -3.179 2.540) 4.210 ======================= Grid point 456 (133/220) ======================= q-point: (-0.21 0.21 0.05) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.35e-03 0.00e+00 Number of triplets: 3430 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 7.095 ( 38.077 -10.835 3.756) 39.766 9.023 ( 39.168 -38.516 28.081) 61.694 11.672 ( 36.700 -27.109 -28.508) 53.800 22.311 ( -22.946 15.964 -2.817) 28.095 22.838 ( -13.919 9.790 -1.857) 17.118 23.755 ( 0.873 -0.609 1.421) 1.776 ======================= Grid point 457 (134/220) ======================= q-point: (-0.16 0.21 0.05) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.35e-03 0.00e+00 Number of triplets: 1810 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 6.500 ( 42.676 -13.515 -0.000) 44.765 8.236 ( 42.867 -43.106 -0.000) 60.792 10.675 ( 46.826 -30.897 -0.000) 56.101 22.722 ( -22.146 11.922 0.000) 25.151 23.103 ( -14.849 7.700 0.000) 16.727 23.781 ( 0.124 5.025 0.000) 5.026 ======================= Grid point 466 (135/220) ======================= q-point: ( 0.32 0.26 0.05) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.35e-03 0.00e+00 Number of triplets: 1810 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 7.386 ( -0.000 3.301 43.402) 43.528 7.591 ( -0.000 20.617 40.166) 45.148 11.354 ( -0.000 1.880 72.389) 72.413 22.504 ( 0.000 -2.659 -20.295) 20.468 22.595 ( 0.000 4.866 -19.558) 20.154 24.211 ( 0.000 -8.213 -4.437) 9.335 ======================= Grid point 467 (136/220) ======================= q-point: ( 0.37 0.26 0.05) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.35e-03 0.00e+00 Number of triplets: 3430 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 7.834 ( 11.592 5.881 36.636) 38.874 8.406 ( -15.043 24.347 36.925) 46.718 12.154 ( -2.749 -0.557 60.643) 60.708 22.246 ( -1.987 -4.770 -19.021) 19.710 22.438 ( 0.351 6.003 -18.077) 19.051 24.037 ( 2.753 -9.391 -4.063) 10.596 ======================= Grid point 468 (137/220) ======================= q-point: ( 0.42 0.26 0.05) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.35e-03 0.00e+00 Number of triplets: 3430 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 8.126 ( 16.958 6.543 30.370) 35.394 9.295 ( -15.001 20.793 37.803) 45.678 12.820 ( -6.587 0.347 45.228) 45.706 21.974 ( -1.172 -7.609 -19.590) 21.049 22.307 ( -1.472 5.279 -16.531) 17.416 23.864 ( 2.893 -7.018 -2.382) 7.956 ======================= Grid point 469 (138/220) ======================= q-point: ( 0.47 0.26 0.05) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.35e-03 0.00e+00 Number of triplets: 3430 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 8.312 ( 19.944 6.321 26.290) 33.599 10.065 ( -5.168 9.922 41.912) 43.379 13.379 ( -12.272 4.921 26.952) 30.021 21.628 ( 1.024 -9.935 -22.212) 24.354 22.215 ( -4.545 4.105 -14.780) 15.999 23.766 ( 1.215 -3.101 -0.097) 3.332 ======================= Grid point 470 (139/220) ======================= q-point: ( 0.53 0.26 0.05) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.35e-03 0.00e+00 Number of triplets: 3430 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 8.429 ( 21.765 5.621 23.730) 32.687 10.599 ( 8.558 -4.175 47.341) 48.289 13.837 ( -16.421 9.009 7.802) 20.290 21.231 ( 0.375 -8.711 -24.095) 25.623 22.160 ( -6.399 3.640 -13.601) 15.466 23.753 ( -0.611 -0.676 1.642) 1.877 ======================= Grid point 471 (140/220) ======================= q-point: ( 0.58 0.26 0.05) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.35e-03 0.00e+00 Number of triplets: 3430 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 8.488 ( 23.302 4.274 21.349) 31.891 10.885 ( 19.913 -15.940 51.355) 57.340 14.106 ( -13.943 6.842 -10.256) 18.612 20.905 ( -4.394 -2.180 -22.833) 23.354 22.130 ( -7.163 3.912 -12.667) 15.069 23.788 ( -1.685 -0.372 2.467) 3.011 ======================= Grid point 472 (141/220) ======================= q-point: (-0.37 0.26 0.05) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.35e-03 0.00e+00 Number of triplets: 3430 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 8.474 ( 25.274 2.093 17.874) 31.026 10.983 ( 26.687 -23.750 52.621) 63.602 14.036 ( -4.356 -1.836 -26.044) 26.470 20.791 ( -11.833 7.997 -17.739) 22.774 22.128 ( -7.927 4.828 -10.987) 14.383 23.829 ( -1.797 -1.362 2.513) 3.376 ======================= Grid point 473 (142/220) ======================= q-point: (-0.32 0.26 0.05) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.35e-03 0.00e+00 Number of triplets: 3430 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 8.352 ( 28.085 -0.869 12.693) 30.832 10.940 ( 30.000 -29.560 49.351) 64.879 13.568 ( 8.025 -11.179 -35.736) 38.294 20.952 ( -18.469 16.902 -10.801) 27.266 22.181 ( -9.373 6.368 -7.921) 13.825 23.850 ( -1.115 -2.732 2.002) 3.566 ======================= Grid point 474 (143/220) ======================= q-point: (-0.26 0.26 0.05) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.35e-03 0.00e+00 Number of triplets: 3430 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 8.085 ( 31.646 -4.342 6.227) 32.544 10.706 ( 31.705 -35.650 34.456) 58.851 12.837 ( 19.674 -16.376 -29.944) 39.394 21.329 ( -22.137 20.882 -4.563) 30.773 22.319 ( -11.341 8.350 -3.806) 14.589 23.837 ( -0.091 -3.661 1.129) 3.832 ======================= Grid point 475 (144/220) ======================= q-point: (-0.21 0.26 0.05) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.35e-03 0.00e+00 Number of triplets: 1810 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 7.659 ( 35.290 -7.903 -0.000) 36.164 10.094 ( 34.070 -40.045 -0.000) 52.578 12.147 ( 29.442 -19.917 -0.000) 35.546 21.812 ( -23.326 19.917 0.000) 30.672 22.548 ( -13.050 10.047 0.000) 16.469 23.798 ( 0.706 -3.268 -0.000) 3.344 ======================= Grid point 486 (145/220) ======================= q-point: ( 0.37 0.32 0.05) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.35e-03 0.00e+00 Number of triplets: 1810 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 8.252 ( -0.000 7.023 30.963) 31.749 8.387 ( -0.000 18.654 28.214) 33.823 12.919 ( -0.000 -6.299 61.604) 61.926 22.080 ( 0.000 -3.409 -15.858) 16.221 22.177 ( 0.000 4.609 -16.050) 16.699 24.093 ( 0.000 -6.821 -5.668) 8.868 ======================= Grid point 487 (146/220) ======================= q-point: ( 0.42 0.32 0.05) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.35e-03 0.00e+00 Number of triplets: 3430 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 8.550 ( 16.187 9.680 25.015) 31.329 9.126 ( -23.344 25.024 24.909) 42.327 13.460 ( 2.576 -10.966 51.084) 52.311 21.850 ( 0.204 -6.407 -15.038) 16.347 22.055 ( -0.628 4.507 -14.459) 15.158 23.935 ( 1.868 -6.905 -4.490) 8.445 ======================= Grid point 488 (147/220) ======================= q-point: ( 0.47 0.32 0.05) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.35e-03 0.00e+00 Number of triplets: 3430 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 8.723 ( 18.916 9.781 20.980) 29.894 10.015 ( -26.328 26.655 24.057) 44.524 13.797 ( 4.172 -13.239 38.235) 40.677 21.546 ( 3.684 -10.284 -17.066) 20.263 21.966 ( -3.043 3.461 -12.490) 13.313 23.810 ( 1.081 -4.260 -2.147) 4.891 ======================= Grid point 489 (148/220) ======================= q-point: ( 0.53 0.32 0.05) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.35e-03 0.00e+00 Number of triplets: 3430 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 8.835 ( 20.265 9.367 18.367) 28.910 10.868 ( -20.390 20.608 26.700) 39.412 13.955 ( 3.356 -12.385 22.413) 25.826 21.139 ( 5.992 -12.222 -19.195) 23.531 21.912 ( -4.727 2.838 -10.928) 12.241 23.766 ( -0.959 -1.468 0.050) 1.754 ======================= Grid point 490 (149/220) ======================= q-point: ( 0.58 0.32 0.05) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.35e-03 0.00e+00 Number of triplets: 3430 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 8.895 ( 21.495 8.298 15.818) 27.948 11.552 ( -7.626 7.574 33.300) 34.992 13.952 ( 0.843 -9.528 2.605) 9.913 20.725 ( 4.047 -8.806 -18.473) 20.861 21.885 ( -5.436 2.877 -9.608) 11.408 23.787 ( -2.591 -0.305 1.202) 2.872 ======================= Grid point 491 (150/220) ======================= q-point: (-0.37 0.32 0.05) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.35e-03 0.00e+00 Number of triplets: 3430 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 8.885 ( 23.281 6.277 12.077) 26.968 11.981 ( 7.612 -9.021 41.428) 43.076 13.753 ( 0.189 -7.626 -19.305) 20.757 20.468 ( -2.617 0.398 -13.747) 13.999 21.888 ( -6.142 3.554 -7.573) 10.379 23.833 ( -3.176 -0.595 1.362) 3.506 ======================= Grid point 492 (151/220) ======================= q-point: (-0.32 0.32 0.05) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.35e-03 0.00e+00 Number of triplets: 3430 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 8.766 ( 25.850 3.272 6.622) 26.885 12.105 ( 20.591 -26.013 40.237) 52.151 13.336 ( 3.565 -6.404 -30.970) 31.825 20.501 ( -11.445 11.486 -6.592) 17.504 21.945 ( -7.513 4.886 -4.241) 9.914 23.869 ( -2.720 -1.657 0.871) 3.302 ======================= Grid point 493 (152/220) ======================= q-point: (-0.26 0.32 0.05) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.35e-03 0.00e+00 Number of triplets: 1810 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 8.504 ( 28.904 -0.439 -0.000) 28.908 11.709 ( 27.510 -36.911 -0.000) 46.035 12.959 ( 11.385 -7.743 -0.000) 13.769 20.824 ( -18.466 18.973 0.000) 26.476 22.085 ( -9.473 6.691 0.000) 11.598 23.873 ( -1.531 -2.891 -0.000) 3.271 ======================= Grid point 506 (153/220) ======================= q-point: ( 0.42 0.37 0.05) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.35e-03 0.00e+00 Number of triplets: 1810 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 8.832 ( -0.000 10.681 19.071) 21.858 8.912 ( -0.000 17.770 17.215) 24.741 14.201 ( -0.000 -11.214 48.059) 49.350 21.770 ( 0.000 -4.923 -10.871) 11.933 21.860 ( 0.000 2.667 -10.997) 11.316 23.955 ( 0.000 -4.825 -5.921) 7.638 ======================= Grid point 507 (154/220) ======================= q-point: ( 0.47 0.37 0.05) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.35e-03 0.00e+00 Number of triplets: 3430 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 9.009 ( 17.250 12.878 14.744) 26.092 9.576 ( -27.210 26.895 14.139) 40.788 14.506 ( 5.412 -17.145 38.135) 42.161 21.543 ( 3.635 -9.487 -11.344) 15.228 21.780 ( -1.720 2.047 -9.054) 9.440 23.836 ( 0.751 -4.091 -3.897) 5.700 ======================= Grid point 508 (155/220) ======================= q-point: ( 0.53 0.37 0.05) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.35e-03 0.00e+00 Number of triplets: 3430 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 9.107 ( 18.279 12.766 12.094) 25.364 10.430 ( -32.358 31.965 12.210) 47.095 14.567 ( 10.118 -21.760 26.994) 36.119 21.193 ( 8.162 -13.932 -12.772) 20.588 21.735 ( -3.139 1.549 -7.312) 8.106 23.768 ( -0.695 -1.962 -1.438) 2.530 ======================= Grid point 509 (156/220) ======================= q-point: ( 0.58 0.37 0.05) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.35e-03 0.00e+00 Number of triplets: 3430 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 9.160 ( 19.157 11.960 9.457) 24.484 11.313 ( -30.790 30.494 11.921) 44.945 14.394 ( 13.864 -25.321 14.226) 32.183 20.768 ( 9.745 -14.354 -11.837) 21.003 21.716 ( -3.755 1.551 -5.753) 7.043 23.768 ( -2.578 -0.463 0.099) 2.621 ======================= Grid point 510 (157/220) ======================= q-point: ( 0.63 0.37 0.05) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.35e-03 0.00e+00 Number of triplets: 3430 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 9.147 ( 20.708 10.105 5.577) 23.707 12.094 ( -23.800 23.187 12.230) 35.408 13.983 ( 17.513 -28.559 0.452) 33.504 20.416 ( 6.228 -8.639 -7.149) 12.826 21.729 ( -4.402 2.109 -3.483) 5.997 23.807 ( -3.662 -0.153 0.448) 3.692 ======================= Grid point 511 (158/220) ======================= q-point: (-0.32 0.37 0.05) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.35e-03 0.00e+00 Number of triplets: 1810 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 9.028 ( 23.085 7.113 -0.000) 24.156 12.608 ( -10.268 7.803 0.000) 12.896 13.387 ( 18.742 -27.217 -0.000) 33.046 20.302 ( -1.993 1.608 0.000) 2.561 21.797 ( -5.667 3.276 0.000) 6.545 23.849 ( -3.666 -0.677 0.000) 3.728 ======================= Grid point 526 (159/220) ======================= q-point: ( 0.47 0.42 0.05) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.35e-03 0.00e+00 Number of triplets: 1810 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 9.159 ( -0.000 13.402 9.522) 16.440 9.208 ( -0.000 17.797 8.678) 19.800 15.130 ( -0.000 -13.458 31.194) 33.974 21.566 ( 0.000 -7.829 -6.706) 10.308 21.668 ( 0.000 0.805 -5.627) 5.685 23.829 ( 0.000 -2.575 -4.620) 5.289 ======================= Grid point 527 (160/220) ======================= q-point: ( 0.53 0.42 0.05) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.35e-03 0.00e+00 Number of triplets: 3430 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 9.253 ( 16.670 15.084 6.601) 23.430 9.805 ( -28.362 28.566 6.021) 40.702 15.201 ( 6.458 -19.836 20.876) 29.512 21.329 ( 6.034 -13.393 -6.644) 16.123 21.630 ( -1.703 0.460 -3.972) 4.346 23.762 ( -0.255 -1.763 -2.264) 2.881 ======================= Grid point 528 (161/220) ======================= q-point: ( 0.58 0.42 0.05) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.35e-03 0.00e+00 Number of triplets: 3430 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 9.292 ( 17.262 14.601 3.924) 22.947 10.609 ( -34.574 34.784 3.582) 49.174 15.008 ( 12.246 -25.384 9.981) 29.898 20.980 ( 10.656 -16.771 -4.951) 20.478 21.623 ( -2.445 0.498 -2.354) 3.430 23.745 ( -1.814 -0.662 -0.496) 1.994 ======================= Grid point 529 (162/220) ======================= q-point: (-0.37 -0.58 0.05) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.35e-03 0.00e+00 Number of triplets: 1810 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 9.271 ( 18.534 12.981 0.000) 22.628 11.447 ( -34.137 34.133 0.000) 48.274 14.568 ( 17.175 -29.808 -0.000) 34.402 20.624 ( 11.141 -15.233 -0.000) 18.872 21.649 ( -3.163 1.031 0.000) 3.327 23.769 ( -3.175 -0.127 0.000) 3.178 ======================= Grid point 547 (163/220) ======================= q-point: ( 0.53 0.47 0.05) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.35e-03 0.00e+00 Number of triplets: 1810 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 9.297 ( 0.000 14.762 2.763) 15.019 9.335 ( -0.000 18.138 2.562) 18.318 15.626 ( -0.000 -14.058 10.929) 17.807 21.459 ( -0.000 -10.616 -2.358) 10.875 21.586 ( 0.000 0.003 -1.610) 1.610 23.752 ( 0.000 -0.981 -1.762) 2.017 ======================= Grid point 548 (164/220) ======================= q-point: (-0.42 -0.53 0.05) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.35e-03 0.00e+00 Number of triplets: 1810 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 9.328 ( 16.252 15.889 0.000) 22.728 9.873 ( -28.534 29.206 0.000) 40.831 15.449 ( 6.651 -20.463 -0.000) 21.517 21.249 ( 6.824 -15.254 -0.000) 16.711 21.586 ( -1.443 -0.019 0.000) 1.444 23.735 ( -0.670 -0.850 -0.000) 1.082 ======================= Grid point 813 (165/220) ======================= q-point: ( 0.32 0.21 0.11) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.35e-03 0.00e+00 Number of triplets: 1810 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 6.297 ( -0.000 4.692 53.099) 53.306 7.269 ( -0.000 38.451 46.762) 60.540 10.020 ( -0.000 24.537 64.007) 68.549 22.917 ( 0.000 -5.573 -22.361) 23.045 23.148 ( 0.000 2.446 -17.917) 18.083 24.020 ( 0.000 -13.329 -1.705) 13.437 ======================= Grid point 814 (166/220) ======================= q-point: ( 0.37 0.21 0.11) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.35e-03 0.00e+00 Number of triplets: 3430 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 6.926 ( 3.383 4.606 47.555) 47.897 8.150 ( 13.926 35.561 43.274) 57.716 11.083 ( -20.179 22.590 51.059) 59.368 22.588 ( -2.340 -8.328 -22.502) 24.108 22.961 ( -0.003 0.194 -17.103) 17.104 23.854 ( 1.852 -9.484 -0.898) 9.705 ======================= Grid point 815 (167/220) ======================= q-point: ( 0.42 0.21 0.11) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.35e-03 0.00e+00 Number of triplets: 3430 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 7.412 ( 10.564 4.373 40.641) 42.219 8.773 ( 26.386 25.001 43.966) 57.046 12.183 ( -33.623 23.871 36.052) 54.773 22.251 ( -4.739 -11.782 -22.689) 26.001 22.763 ( -2.275 -2.456 -16.067) 16.412 23.751 ( 2.492 -3.094 0.219) 3.979 ======================= Grid point 816 (168/220) ======================= q-point: ( 0.47 0.21 0.11) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.35e-03 0.00e+00 Number of triplets: 3430 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 7.731 ( 17.667 4.075 34.529) 39.000 9.158 ( 34.605 13.761 45.361) 58.690 13.216 ( -37.174 23.237 21.491) 48.824 21.899 ( -7.258 -13.694 -23.604) 28.237 22.603 ( -6.351 -2.806 -14.207) 15.813 23.720 ( 2.727 1.099 1.000) 3.106 ======================= Grid point 817 (169/220) ======================= q-point: ( 0.53 0.21 0.11) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.35e-03 0.00e+00 Number of triplets: 3430 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 7.912 ( 22.754 3.072 30.445) 38.133 9.365 ( 39.811 5.882 45.739) 60.923 14.038 ( -32.241 17.577 7.446) 37.469 21.577 ( -11.286 -11.348 -23.821) 28.698 22.515 ( -9.655 -1.908 -12.572) 15.966 23.724 ( 2.694 2.057 1.475) 3.697 ======================= Grid point 818 (170/220) ======================= q-point: ( 0.58 0.21 0.11) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.35e-03 0.00e+00 Number of triplets: 3430 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 7.992 ( 25.850 1.162 27.970) 38.103 9.450 ( 43.091 1.492 44.974) 62.303 14.503 ( -21.169 6.658 -6.983) 23.264 21.376 ( -16.695 -4.470 -21.551) 27.625 22.482 ( -11.216 -0.665 -11.783) 16.282 23.732 ( 2.374 0.917 1.910) 3.182 ======================= Grid point 833 (171/220) ======================= q-point: ( 0.37 0.26 0.11) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.35e-03 0.00e+00 Number of triplets: 1810 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 7.471 ( -0.000 3.464 46.823) 46.951 8.251 ( -0.000 34.759 37.239) 50.941 11.456 ( -0.000 7.598 59.007) 59.494 22.403 ( 0.000 -6.298 -21.166) 22.083 22.721 ( 0.000 4.632 -18.600) 19.168 23.969 ( 0.000 -11.176 -2.638) 11.483 ======================= Grid point 834 (172/220) ======================= q-point: ( 0.42 0.26 0.11) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.35e-03 0.00e+00 Number of triplets: 3430 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 7.973 ( 10.742 4.828 41.441) 43.082 9.067 ( 0.797 31.904 35.223) 47.530 12.212 ( -11.366 6.429 45.810) 47.635 22.082 ( -2.126 -9.740 -20.625) 22.908 22.548 ( -0.561 2.013 -18.039) 18.160 23.826 ( 1.303 -7.013 -1.488) 7.287 ======================= Grid point 835 (173/220) ======================= q-point: ( 0.47 0.26 0.11) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.35e-03 0.00e+00 Number of triplets: 3430 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 8.303 ( 19.814 6.573 35.099) 40.838 9.751 ( 9.316 19.606 39.368) 44.956 12.939 ( -21.717 10.022 29.080) 37.653 21.732 ( -2.918 -13.268 -21.640) 25.551 22.380 ( -3.649 0.213 -16.358) 16.762 23.750 ( 1.177 -1.948 -0.309) 2.297 ======================= Grid point 836 (174/220) ======================= q-point: ( 0.53 0.26 0.11) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.35e-03 0.00e+00 Number of triplets: 3430 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 8.499 ( 25.443 7.179 30.607) 40.444 10.208 ( 20.457 5.596 44.069) 48.907 13.600 ( -26.529 12.720 11.723) 31.670 21.353 ( -4.466 -13.227 -22.943) 26.857 22.268 ( -7.216 0.159 -14.189) 15.920 23.736 ( 0.511 0.588 0.452) 0.900 ======================= Grid point 837 (175/220) ======================= q-point: ( 0.58 0.26 0.11) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.35e-03 0.00e+00 Number of triplets: 3430 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 8.600 ( 28.744 6.390 27.654) 40.395 10.447 ( 29.013 -4.857 46.483) 55.009 14.071 ( -22.898 9.069 -4.555) 25.046 21.037 ( -8.715 -7.343 -21.914) 24.700 22.214 ( -9.209 0.883 -12.813) 15.804 23.751 ( -0.287 0.497 0.987) 1.142 ======================= Grid point 838 (176/220) ======================= q-point: (-0.37 0.26 0.11) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.35e-03 0.00e+00 Number of triplets: 3430 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 8.623 ( 31.093 4.565 24.849) 40.064 10.521 ( 33.792 -11.753 46.347) 58.550 14.191 ( -12.152 -0.580 -19.434) 22.928 20.913 ( -14.732 2.976 -17.572) 23.123 22.200 ( -10.104 1.987 -11.777) 15.644 23.771 ( -0.884 -0.968 1.413) 1.928 ======================= Grid point 839 (177/220) ======================= q-point: (-0.32 0.26 0.11) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.35e-03 0.00e+00 Number of triplets: 3430 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 8.555 ( 33.661 2.417 20.867) 39.678 10.470 ( 35.380 -17.934 43.471) 58.848 13.889 ( 1.843 -10.446 -30.483) 32.276 21.041 ( -19.726 12.811 -11.579) 26.217 22.227 ( -11.156 3.355 -9.896) 15.285 23.779 ( -0.995 -2.554 1.610) 3.179 ======================= Grid point 840 (178/220) ======================= q-point: (-0.26 0.26 0.11) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.35e-03 0.00e+00 Number of triplets: 3430 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 8.370 ( 37.235 0.527 14.906) 40.111 10.276 ( 34.527 -26.156 36.152) 56.420 13.248 ( 16.400 -15.058 -33.003) 39.811 21.366 ( -21.980 17.614 -6.433) 28.892 22.318 ( -13.048 4.915 -6.522) 15.393 23.773 ( -0.657 -3.110 1.459) 3.497 ======================= Grid point 841 (179/220) ======================= q-point: (-0.21 0.26 0.11) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.35e-03 0.00e+00 Number of triplets: 3430 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 8.037 ( 41.696 -1.208 7.265) 42.341 9.865 ( 32.851 -35.938 20.989) 53.022 12.462 ( 30.868 -14.501 -22.164) 40.673 21.776 ( -22.397 16.605 -2.860) 28.028 22.496 ( -15.287 6.023 -2.487) 16.618 23.763 ( -0.270 -1.418 0.946) 1.726 ======================= Grid point 842 (180/220) ======================= q-point: (-0.16 0.26 0.11) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.35e-03 0.00e+00 Number of triplets: 1810 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 7.543 ( 45.665 -3.169 -0.000) 45.775 9.144 ( 34.802 -40.685 -0.000) 53.539 11.725 ( 43.038 -15.418 -0.000) 45.716 22.191 ( -22.552 12.386 0.000) 25.730 22.736 ( -16.685 4.432 0.000) 17.264 23.781 ( -0.311 3.408 0.000) 3.422 ======================= Grid point 853 (181/220) ======================= q-point: ( 0.42 0.32 0.11) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.35e-03 0.00e+00 Number of triplets: 1810 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 8.443 ( -0.000 8.059 36.260) 37.145 8.994 ( -0.000 32.491 26.602) 41.992 12.752 ( -0.000 -6.707 51.951) 52.383 21.951 ( 0.000 -7.921 -17.436) 19.151 22.296 ( 0.000 4.500 -17.534) 18.102 23.900 ( 0.000 -8.466 -3.234) 9.062 ======================= Grid point 854 (182/220) ======================= q-point: ( 0.47 0.32 0.11) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.35e-03 0.00e+00 Number of triplets: 3430 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 8.820 ( 19.384 11.270 30.787) 38.086 9.780 ( -14.943 30.735 25.945) 42.908 13.210 ( -3.001 -8.919 39.693) 40.793 21.635 ( -0.061 -12.195 -17.770) 21.552 22.143 ( -1.550 2.259 -16.172) 16.402 23.787 ( 0.496 -4.738 -1.765) 5.081 ======================= Grid point 855 (183/220) ======================= q-point: ( 0.53 0.32 0.11) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.35e-03 0.00e+00 Number of triplets: 3430 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 9.018 ( 26.632 13.242 25.940) 39.465 10.571 ( -10.248 20.829 30.409) 38.257 13.547 ( -7.722 -6.578 23.415) 25.518 21.250 ( 1.052 -14.771 -19.574) 24.544 22.025 ( -4.686 1.321 -13.601) 14.447 23.739 ( -0.481 -1.426 -0.514) 1.590 ======================= Grid point 856 (184/220) ======================= q-point: ( 0.58 0.32 0.11) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.35e-03 0.00e+00 Number of triplets: 3430 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 9.125 ( 29.899 13.294 22.647) 39.794 11.167 ( 3.054 5.660 37.185) 37.737 13.777 ( -12.436 -2.396 3.856) 13.239 20.852 ( -0.440 -11.658 -19.495) 22.719 21.963 ( -6.811 1.367 -11.563) 13.489 23.744 ( -1.830 -0.333 0.265) 1.879 ======================= Grid point 857 (185/220) ======================= q-point: ( 0.63 0.32 0.11) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.35e-03 0.00e+00 Number of triplets: 3430 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 9.157 ( 32.154 11.917 19.297) 39.348 11.494 ( 15.931 -9.909 42.608) 46.556 13.835 ( -11.622 -1.816 -15.383) 19.365 20.589 ( -5.594 -2.218 -15.885) 16.987 21.943 ( -7.868 1.995 -9.942) 12.835 23.771 ( -2.837 -0.951 0.701) 3.073 ======================= Grid point 858 (186/220) ======================= q-point: (-0.32 0.32 0.11) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.35e-03 0.00e+00 Number of triplets: 3430 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 9.093 ( 34.557 9.534 14.581) 38.700 11.566 ( 23.213 -23.167 41.984) 53.275 13.625 ( -2.953 -4.926 -28.035) 28.618 20.588 ( -12.524 9.717 -9.828) 18.651 21.966 ( -9.021 3.079 -7.613) 12.198 23.797 ( -3.069 -2.258 0.815) 3.896 ======================= Grid point 859 (187/220) ======================= q-point: (-0.26 0.32 0.11) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.35e-03 0.00e+00 Number of triplets: 3430 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 8.902 ( 37.451 6.521 7.958) 38.838 11.368 ( 24.915 -34.988 28.356) 51.468 13.191 ( 10.460 -6.074 -24.083) 26.950 20.856 ( -18.052 18.005 -4.081) 25.821 22.057 ( -10.968 4.567 -4.022) 12.543 23.805 ( -2.458 -3.379 0.578) 4.218 ======================= Grid point 860 (188/220) ======================= q-point: (-0.21 0.32 0.11) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.35e-03 0.00e+00 Number of triplets: 1810 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 8.551 ( 40.292 2.914 -0.000) 40.398 10.795 ( 25.987 -40.827 -0.000) 48.396 12.765 ( 23.220 -7.545 -0.000) 24.415 21.290 ( -21.054 19.806 0.000) 28.906 22.238 ( -13.387 6.068 0.000) 14.698 23.790 ( -1.339 -3.436 -0.000) 3.687 ======================= Grid point 873 (189/220) ======================= q-point: ( 0.47 0.37 0.11) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.35e-03 0.00e+00 Number of triplets: 1810 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 9.146 ( -0.000 14.783 24.080) 28.256 9.497 ( -0.000 31.645 16.877) 35.864 13.855 ( -0.000 -17.279 42.280) 45.675 21.589 ( 0.000 -10.811 -13.921) 17.626 21.929 ( 0.000 2.732 -13.402) 13.678 23.824 ( 0.000 -5.569 -3.160) 6.403 ======================= Grid point 874 (190/220) ======================= q-point: ( 0.53 0.37 0.11) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.35e-03 0.00e+00 Number of triplets: 3430 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 9.400 ( 25.346 18.677 19.164) 36.858 10.273 ( -26.598 32.232 16.475) 44.920 14.042 ( 2.631 -21.337 31.177) 37.871 21.251 ( 2.950 -15.251 -15.088) 21.655 21.823 ( -2.391 1.431 -10.893) 11.243 23.748 ( -0.457 -2.943 -1.546) 3.356 ======================= Grid point 875 (191/220) ======================= q-point: ( 0.58 0.37 0.11) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.35e-03 0.00e+00 Number of triplets: 3430 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 9.503 ( 29.300 19.414 15.657) 38.478 11.140 ( -25.221 27.697 18.172) 41.634 14.025 ( 4.056 -23.150 17.179) 29.112 20.839 ( 4.890 -15.588 -15.069) 22.226 21.765 ( -4.457 0.994 -8.519) 9.666 23.728 ( -2.091 -1.267 -0.398) 2.477 ======================= Grid point 876 (192/220) ======================= q-point: ( 0.63 0.37 0.11) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.35e-03 0.00e+00 Number of triplets: 3430 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 9.533 ( 31.303 18.267 12.040) 38.190 11.882 ( -15.467 16.339 22.809) 32.038 13.806 ( 4.289 -22.838 -0.592) 23.244 20.479 ( 2.773 -9.399 -11.767) 15.314 21.749 ( -5.586 1.223 -6.488) 8.648 23.749 ( -3.604 -1.063 0.169) 3.761 ======================= Grid point 877 (193/220) ======================= q-point: (-0.32 0.37 0.11) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.35e-03 0.00e+00 Number of triplets: 3430 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 9.468 ( 33.399 15.636 6.932) 37.524 12.364 ( -0.220 -4.566 28.747) 29.108 13.397 ( 3.565 -16.409 -19.231) 25.530 20.329 ( -3.577 1.793 -5.879) 7.111 21.778 ( -6.752 2.002 -3.790) 7.998 23.783 ( -4.252 -1.744 0.270) 4.604 ======================= Grid point 878 (194/220) ======================= q-point: (-0.26 0.37 0.11) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.35e-03 0.00e+00 Number of triplets: 1810 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 9.268 ( 35.719 11.697 -0.000) 37.585 12.234 ( 16.876 -35.447 -0.000) 39.260 13.120 ( 2.741 1.420 -0.000) 3.087 20.471 ( -11.562 12.553 0.000) 17.066 21.874 ( -8.614 3.241 0.000) 9.204 23.807 ( -3.809 -2.696 -0.000) 4.667 ======================= Grid point 893 (195/220) ======================= q-point: ( 0.53 0.42 0.11) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.35e-03 0.00e+00 Number of triplets: 1810 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 9.572 ( 0.000 20.616 12.827) 24.281 9.796 ( -0.000 31.891 9.120) 33.170 14.690 ( -0.000 -23.597 28.660) 37.125 21.299 ( -0.000 -14.780 -10.664) 18.225 21.690 ( 0.000 0.944 -7.133) 7.195 23.759 ( 0.000 -3.070 -2.304) 3.839 ======================= Grid point 894 (196/220) ======================= q-point: ( 0.58 0.42 0.11) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.35e-03 0.00e+00 Number of triplets: 3430 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 9.723 ( 27.345 23.654 8.930) 37.242 10.553 ( -31.860 34.698 7.735) 47.738 14.624 ( 5.242 -28.976 17.923) 34.473 20.955 ( 5.005 -17.881 -9.617) 20.911 21.640 ( -2.218 0.361 -4.952) 5.438 23.719 ( -1.270 -1.801 -0.891) 2.377 ======================= Grid point 895 (197/220) ======================= q-point: ( 0.63 0.42 0.11) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.35e-03 0.00e+00 Number of triplets: 3430 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 9.746 ( 29.633 22.844 5.220) 37.778 11.417 ( -32.429 33.532 5.824) 47.010 14.313 ( 10.070 -33.499 6.704) 35.617 20.586 ( 7.005 -15.806 -5.916) 18.272 21.633 ( -3.614 0.375 -2.834) 4.608 23.722 ( -3.098 -1.240 -0.141) 3.340 ======================= Grid point 896 (198/220) ======================= q-point: (-0.32 0.42 0.11) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.35e-03 0.00e+00 Number of triplets: 1810 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 9.675 ( 31.465 20.109 0.000) 37.342 12.160 ( -25.852 25.758 0.000) 36.494 13.790 ( 14.155 -35.716 -0.000) 38.419 20.337 ( 3.952 -8.251 -0.000) 9.149 21.672 ( -4.917 0.964 0.000) 5.011 23.751 ( -4.260 -1.327 0.000) 4.462 ======================= Grid point 913 (199/220) ======================= q-point: ( 0.58 0.47 0.11) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.35e-03 0.00e+00 Number of triplets: 1810 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 9.762 ( -0.000 23.804 3.868) 24.116 9.934 ( 0.000 32.431 2.879) 32.558 15.152 ( -0.000 -26.246 10.346) 28.211 21.118 ( -0.000 -17.845 -4.256) 18.346 21.586 ( 0.000 -0.036 -2.059) 2.059 23.721 ( -0.000 -1.614 -0.842) 1.821 ======================= Grid point 914 (200/220) ======================= q-point: (-0.37 -0.53 0.11) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.35e-03 0.00e+00 Number of triplets: 1810 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 9.826 ( 27.573 25.336 0.000) 37.445 10.642 ( -33.109 35.828 0.000) 48.784 14.838 ( 5.900 -31.465 -0.000) 32.014 20.838 ( 5.661 -18.961 -0.000) 19.788 21.584 ( -1.914 -0.086 0.000) 1.916 23.708 ( -1.595 -1.410 -0.000) 2.129 ======================= Grid point 1219 (201/220) ======================= q-point: ( 0.47 0.32 0.16) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.35e-03 0.00e+00 Number of triplets: 1810 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 8.571 ( -0.000 2.179 41.622) 41.679 9.847 ( -0.000 39.677 25.568) 47.201 12.666 ( -0.000 0.217 37.571) 37.572 21.695 ( 0.000 -14.343 -19.888) 24.521 22.337 ( 0.000 -1.552 -17.153) 17.224 23.764 ( 0.000 -2.222 -1.084) 2.472 ======================= Grid point 1220 (202/220) ======================= q-point: ( 0.53 0.32 0.16) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.35e-03 0.00e+00 Number of triplets: 3430 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 8.980 ( 12.621 1.383 38.076) 40.137 10.545 ( 7.712 34.709 25.591) 43.808 13.103 ( -13.015 0.204 24.133) 27.419 21.284 ( -1.463 -17.589 -19.781) 26.510 22.142 ( -3.054 -2.249 -14.648) 15.131 23.744 ( 0.195 0.996 -1.223) 1.589 ======================= Grid point 1221 (203/220) ======================= q-point: ( 0.58 0.32 0.16) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.35e-03 0.00e+00 Number of triplets: 3430 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 9.213 ( 21.338 1.427 33.856) 40.045 11.035 ( 20.463 20.896 30.460) 42.227 13.517 ( -22.122 3.151 6.806) 23.359 20.890 ( -3.982 -15.252 -18.599) 24.380 22.022 ( -6.588 -1.485 -12.002) 13.772 23.746 ( -0.165 1.680 -1.460) 2.232 ======================= Grid point 1222 (204/220) ======================= q-point: ( 0.63 0.32 0.16) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.35e-03 0.00e+00 Number of triplets: 3430 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 9.317 ( 26.655 0.650 30.323) 40.378 11.268 ( 29.909 6.537 33.001) 45.015 13.795 ( -20.838 2.172 -9.695) 23.085 20.636 ( -8.861 -6.147 -14.669) 18.206 21.973 ( -8.870 -0.502 -10.274) 13.583 23.750 ( -0.787 0.734 -1.325) 1.707 ======================= Grid point 1239 (205/220) ======================= q-point: ( 0.53 0.37 0.16) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.35e-03 0.00e+00 Number of triplets: 1810 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 9.437 ( 0.000 8.364 31.955) 33.031 10.340 ( -0.000 39.791 16.997) 43.269 13.465 ( -0.000 -14.726 30.805) 34.144 21.265 ( -0.000 -16.682 -17.097) 23.888 21.966 ( 0.000 0.216 -14.018) 14.020 23.734 ( 0.000 -1.691 -1.424) 2.211 ======================= Grid point 1240 (206/220) ======================= q-point: ( 0.58 0.37 0.16) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.35e-03 0.00e+00 Number of triplets: 3430 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 9.759 ( 19.823 9.503 27.936) 35.548 11.056 ( -8.601 34.729 18.199) 40.141 13.585 ( -3.820 -16.386 17.292) 24.126 20.862 ( 0.642 -17.280 -16.230) 23.716 21.839 ( -3.163 -0.138 -10.932) 11.381 23.712 ( -0.735 -0.051 -1.388) 1.571 ======================= Grid point 1241 (207/220) ======================= q-point: ( 0.63 0.37 0.16) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.35e-03 0.00e+00 Number of triplets: 3430 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 9.889 ( 28.191 10.622 23.192) 38.018 11.680 ( 0.161 18.574 24.364) 30.637 13.578 ( -8.668 -13.441 -1.059) 16.029 20.517 ( -1.124 -10.973 -13.013) 17.059 21.778 ( -5.681 0.130 -8.522) 10.243 23.713 ( -1.905 -0.042 -1.221) 2.263 ======================= Grid point 1242 (208/220) ======================= q-point: (-0.32 0.37 0.16) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.35e-03 0.00e+00 Number of triplets: 3430 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 9.896 ( 32.585 9.915 18.008) 38.527 11.994 ( 13.012 -6.590 28.645) 32.145 13.463 ( -9.696 -4.684 -17.750) 20.761 20.373 ( -6.120 0.833 -7.713) 9.881 21.772 ( -7.337 0.681 -6.471) 9.807 23.724 ( -2.849 -0.909 -0.772) 3.088 ======================= Grid point 1243 (209/220) ======================= q-point: (-0.26 0.37 0.16) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.35e-03 0.00e+00 Number of triplets: 3430 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 9.772 ( 35.911 8.056 10.708) 38.330 11.859 ( 17.178 -32.525 17.722) 40.829 13.320 ( 0.808 6.027 -15.805) 16.935 20.501 ( -12.261 12.437 -2.794) 17.686 21.819 ( -9.175 1.439 -3.698) 9.996 23.737 ( -3.049 -1.858 -0.267) 3.580 ======================= Grid point 1244 (210/220) ======================= q-point: (-0.21 0.37 0.16) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.35e-03 0.00e+00 Number of triplets: 1810 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 9.481 ( 38.334 4.706 -0.000) 38.622 11.304 ( 17.814 -42.005 -0.000) 45.626 13.214 ( 15.219 6.755 -0.000) 16.650 20.845 ( -16.958 18.319 0.000) 24.964 21.940 ( -11.813 2.244 0.000) 12.024 23.744 ( -2.378 -2.148 -0.000) 3.204 ======================= Grid point 1259 (211/220) ======================= q-point: ( 0.58 0.42 0.16) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.35e-03 0.00e+00 Number of triplets: 1810 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 10.035 ( 0.000 17.114 19.208) 25.726 10.649 ( -0.000 40.426 9.744) 41.584 14.081 ( -0.000 -27.441 21.498) 34.859 20.906 ( -0.000 -18.145 -13.333) 22.517 21.706 ( 0.000 0.403 -8.126) 8.136 23.702 ( -0.000 -1.545 -1.167) 1.937 ======================= Grid point 1260 (212/220) ======================= q-point: ( 0.63 0.42 0.16) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.35e-03 0.00e+00 Number of triplets: 3430 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 10.252 ( 26.217 19.130 14.197) 35.424 11.385 ( -21.932 36.175 9.851) 43.436 13.901 ( 2.680 -31.718 9.568) 33.238 20.550 ( 2.235 -15.629 -9.911) 18.641 21.646 ( -2.660 0.121 -5.511) 6.120 23.685 ( -1.546 -0.968 -0.868) 2.020 ======================= Grid point 1261 (213/220) ======================= q-point: ( 0.68 0.42 0.16) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.35e-03 0.00e+00 Number of triplets: 3430 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 10.258 ( 32.504 18.633 8.114) 38.335 12.112 ( -18.424 23.964 10.884) 32.127 13.515 ( 5.158 -31.958 -2.755) 32.489 20.305 ( 0.622 -7.148 -4.793) 8.629 21.641 ( -4.630 0.293 -3.077) 5.567 23.693 ( -3.042 -1.111 -0.449) 3.270 ======================= Grid point 1262 (214/220) ======================= q-point: (-0.26 0.42 0.16) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.35e-03 0.00e+00 Number of triplets: 1810 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 10.111 ( 35.228 15.000 -0.000) 38.288 12.438 ( -0.660 -15.111 -0.000) 15.125 13.144 ( 1.190 -5.067 -0.000) 5.205 20.282 ( -5.000 3.972 0.000) 6.386 21.693 ( -6.611 0.808 0.000) 6.660 23.715 ( -3.651 -1.536 0.000) 3.961 ======================= Grid point 1279 (215/220) ======================= q-point: ( 0.63 0.47 0.16) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.35e-03 0.00e+00 Number of triplets: 1810 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 10.330 ( -0.000 23.131 6.230) 23.956 10.800 ( 0.000 40.915 3.225) 41.042 14.432 ( -0.000 -34.842 7.977) 35.743 20.679 ( -0.000 -18.596 -5.340) 19.347 21.585 ( 0.000 -0.079 -2.495) 2.496 23.683 ( -0.000 -1.534 -0.446) 1.597 ======================= Grid point 1280 (216/220) ======================= q-point: (-0.32 -0.53 0.16) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.35e-03 0.00e+00 Number of triplets: 1810 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 10.417 ( 28.583 23.149 0.000) 36.781 11.502 ( -26.818 37.310 0.000) 45.948 14.015 ( 4.946 -38.248 -0.000) 38.566 20.430 ( 2.780 -14.644 -0.000) 14.905 21.582 ( -2.305 -0.058 0.000) 2.306 23.675 ( -1.873 -1.316 -0.000) 2.289 ======================= Grid point 1626 (217/220) ======================= q-point: ( 0.63 0.42 0.21) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.35e-03 0.00e+00 Number of triplets: 1810 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 10.276 ( -0.000 1.987 28.633) 28.702 11.627 ( -0.000 42.261 10.069) 43.444 13.476 ( 0.000 -23.119 7.511) 24.308 20.509 ( -0.000 -14.604 -11.659) 18.687 21.707 ( 0.000 -0.327 -7.879) 7.886 23.690 ( -0.000 0.425 -2.053) 2.097 ======================= Grid point 1627 (218/220) ======================= q-point: ( 0.68 0.42 0.21) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.35e-03 0.00e+00 Number of triplets: 3430 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 10.495 ( 15.648 0.063 24.231) 28.845 12.163 ( 2.269 25.272 8.844) 26.871 13.262 ( -5.471 -17.366 -4.476) 18.749 20.288 ( -1.577 -5.801 -6.093) 8.560 21.646 ( -2.995 -0.130 -5.361) 6.142 23.676 ( -1.105 0.218 -1.953) 2.255 ======================= Grid point 1646 (219/220) ======================= q-point: ( 0.68 0.47 0.21) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.35e-03 0.00e+00 Number of triplets: 1810 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 10.751 ( -0.000 11.329 10.994) 15.787 11.778 ( 0.000 41.052 3.072) 41.166 13.582 ( -0.000 -36.167 1.990) 36.221 20.319 ( -0.000 -10.964 -4.309) 11.780 21.583 ( 0.000 -0.073 -2.698) 2.699 23.656 ( -0.000 -0.701 -0.789) 1.056 ======================= Grid point 1647 (220/220) ======================= q-point: (-0.26 0.47 0.21) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.35e-03 0.00e+00 Number of triplets: 1810 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 10.798 ( 19.704 7.814 -0.000) 21.196 12.267 ( -9.198 18.233 0.000) 20.422 13.192 ( 1.791 -21.836 -0.000) 21.909 20.217 ( -1.112 -2.667 -0.000) 2.890 21.582 ( -2.608 0.014 0.000) 2.608 23.653 ( -1.463 -0.462 0.000) 1.534 =================== 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 1838.027 1838.027 1838.027 0.000 -0.000 -0.000 3/41154 20.0 11856.085 11856.085 11856.085 0.000 -0.000 -0.000 3/41154 30.0 12117.374 12117.374 12117.374 0.000 -0.000 -0.000 3/41154 40.0 9054.836 9054.836 9054.836 0.000 -0.000 -0.000 3/41154 50.0 6889.002 6889.002 6889.002 0.000 -0.000 -0.000 3/41154 60.0 5384.222 5384.222 5384.222 0.000 -0.000 -0.000 3/41154 70.0 4282.191 4282.191 4282.191 0.000 -0.000 -0.000 3/41154 80.0 3479.740 3479.740 3479.740 0.000 -0.000 -0.000 3/41154 90.0 2899.065 2899.065 2899.065 0.000 -0.000 -0.000 3/41154 100.0 2471.215 2471.215 2471.215 0.000 -0.000 -0.000 3/41154 110.0 2143.777 2143.777 2143.777 0.000 -0.000 -0.000 3/41154 120.0 1882.467 1882.467 1882.467 0.000 -0.000 -0.000 3/41154 130.0 1666.981 1666.981 1666.981 0.000 -0.000 -0.000 3/41154 140.0 1485.675 1485.675 1485.675 0.000 -0.000 -0.000 3/41154 150.0 1331.528 1331.528 1331.528 0.000 -0.000 -0.000 3/41154 160.0 1199.795 1199.795 1199.795 0.000 -0.000 -0.000 3/41154 170.0 1086.870 1086.870 1086.870 0.000 -0.000 -0.000 3/41154 180.0 989.796 989.796 989.796 0.000 -0.000 -0.000 3/41154 190.0 906.081 906.081 906.081 0.000 -0.000 -0.000 3/41154 200.0 833.611 833.611 833.611 0.000 -0.000 -0.000 3/41154 210.0 770.604 770.604 770.604 0.000 -0.000 -0.000 3/41154 220.0 715.569 715.569 715.569 0.000 -0.000 -0.000 3/41154 230.0 667.260 667.260 667.260 0.000 -0.000 -0.000 3/41154 240.0 624.646 624.646 624.646 0.000 -0.000 -0.000 3/41154 250.0 586.868 586.868 586.868 0.000 -0.000 -0.000 3/41154 260.0 553.216 553.216 553.216 0.000 -0.000 -0.000 3/41154 270.0 523.099 523.099 523.099 0.000 -0.000 -0.000 3/41154 280.0 496.024 496.024 496.024 0.000 -0.000 -0.000 3/41154 290.0 471.578 471.578 471.578 0.000 -0.000 -0.000 3/41154 300.0 449.417 449.417 449.417 0.000 -0.000 -0.000 3/41154 310.0 429.249 429.249 429.249 0.000 -0.000 -0.000 3/41154 320.0 410.826 410.826 410.826 0.000 -0.000 -0.000 3/41154 330.0 393.941 393.941 393.941 0.000 -0.000 -0.000 3/41154 340.0 378.413 378.413 378.413 0.000 -0.000 -0.000 3/41154 350.0 364.090 364.090 364.090 0.000 -0.000 -0.000 3/41154 360.0 350.839 350.839 350.839 0.000 -0.000 -0.000 3/41154 370.0 338.546 338.546 338.546 0.000 -0.000 -0.000 3/41154 380.0 327.114 327.114 327.114 0.000 -0.000 -0.000 3/41154 390.0 316.454 316.454 316.454 0.000 -0.000 -0.000 3/41154 400.0 306.493 306.493 306.493 0.000 -0.000 -0.000 3/41154 410.0 297.164 297.164 297.164 0.000 -0.000 -0.000 3/41154 420.0 288.409 288.409 288.409 0.000 -0.000 -0.000 3/41154 430.0 280.176 280.176 280.176 0.000 -0.000 -0.000 3/41154 440.0 272.421 272.421 272.421 0.000 -0.000 -0.000 3/41154 450.0 265.102 265.102 265.102 0.000 -0.000 -0.000 3/41154 460.0 258.183 258.183 258.183 0.000 -0.000 -0.000 3/41154 470.0 251.632 251.632 251.632 0.000 -0.000 -0.000 3/41154 480.0 245.421 245.421 245.421 0.000 -0.000 -0.000 3/41154 490.0 239.523 239.523 239.523 0.000 -0.000 -0.000 3/41154 500.0 233.915 233.915 233.915 0.000 -0.000 -0.000 3/41154 510.0 228.576 228.576 228.576 0.000 -0.000 -0.000 3/41154 520.0 223.487 223.487 223.487 0.000 -0.000 -0.000 3/41154 530.0 218.629 218.629 218.629 0.000 -0.000 -0.000 3/41154 540.0 213.988 213.988 213.988 0.000 -0.000 -0.000 3/41154 550.0 209.549 209.549 209.549 0.000 -0.000 -0.000 3/41154 560.0 205.299 205.299 205.299 0.000 -0.000 -0.000 3/41154 570.0 201.226 201.226 201.226 0.000 -0.000 -0.000 3/41154 580.0 197.318 197.318 197.318 0.000 -0.000 -0.000 3/41154 590.0 193.566 193.566 193.566 0.000 -0.000 -0.000 3/41154 600.0 189.961 189.961 189.961 0.000 -0.000 -0.000 3/41154 610.0 186.493 186.493 186.493 0.000 -0.000 -0.000 3/41154 620.0 183.155 183.155 183.155 0.000 -0.000 -0.000 3/41154 630.0 179.940 179.940 179.940 0.000 -0.000 -0.000 3/41154 640.0 176.841 176.841 176.841 0.000 -0.000 -0.000 3/41154 650.0 173.851 173.851 173.851 0.000 -0.000 -0.000 3/41154 660.0 170.964 170.964 170.964 0.000 -0.000 -0.000 3/41154 670.0 168.176 168.176 168.176 0.000 -0.000 -0.000 3/41154 680.0 165.481 165.481 165.481 0.000 -0.000 -0.000 3/41154 690.0 162.875 162.875 162.875 0.000 -0.000 -0.000 3/41154 700.0 160.352 160.352 160.352 0.000 -0.000 -0.000 3/41154 710.0 157.910 157.910 157.910 0.000 -0.000 -0.000 3/41154 720.0 155.544 155.544 155.544 0.000 -0.000 -0.000 3/41154 730.0 153.250 153.250 153.250 0.000 -0.000 -0.000 3/41154 740.0 151.026 151.026 151.026 0.000 -0.000 -0.000 3/41154 750.0 148.867 148.867 148.867 0.000 -0.000 -0.000 3/41154 760.0 146.772 146.772 146.772 0.000 -0.000 -0.000 3/41154 770.0 144.737 144.737 144.737 0.000 -0.000 -0.000 3/41154 780.0 142.760 142.760 142.760 0.000 -0.000 -0.000 3/41154 790.0 140.837 140.837 140.837 0.000 -0.000 -0.000 3/41154 800.0 138.968 138.968 138.968 0.000 -0.000 -0.000 3/41154 810.0 137.149 137.149 137.149 0.000 -0.000 -0.000 3/41154 820.0 135.379 135.379 135.379 0.000 -0.000 -0.000 3/41154 830.0 133.656 133.656 133.656 0.000 -0.000 -0.000 3/41154 840.0 131.977 131.977 131.977 0.000 -0.000 -0.000 3/41154 850.0 130.342 130.342 130.342 0.000 -0.000 -0.000 3/41154 860.0 128.747 128.747 128.747 0.000 -0.000 -0.000 3/41154 870.0 127.193 127.193 127.193 0.000 -0.000 -0.000 3/41154 880.0 125.676 125.676 125.676 0.000 -0.000 -0.000 3/41154 890.0 124.197 124.197 124.197 0.000 -0.000 -0.000 3/41154 900.0 122.752 122.752 122.752 0.000 -0.000 -0.000 3/41154 910.0 121.343 121.343 121.343 0.000 -0.000 -0.000 3/41154 920.0 119.966 119.966 119.966 0.000 -0.000 -0.000 3/41154 930.0 118.620 118.620 118.620 0.000 -0.000 -0.000 3/41154 940.0 117.306 117.306 117.306 0.000 -0.000 -0.000 3/41154 950.0 116.021 116.021 116.021 0.000 -0.000 -0.000 3/41154 960.0 114.765 114.765 114.765 0.000 -0.000 -0.000 3/41154 970.0 113.536 113.536 113.536 0.000 -0.000 -0.000 3/41154 980.0 112.334 112.334 112.334 0.000 -0.000 -0.000 3/41154 990.0 111.158 111.158 111.158 0.000 -0.000 -0.000 3/41154 1000.0 110.007 110.007 110.007 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 18:51:18]------------------------- _ ___ _ __ __| | / _ \ '_ \ / _` | | __/ | | | (_| | \___|_| |_|\__,_|