----------------------------- ------- calculate fc2 ------- ----------------------------- _ _ __ | |__ ___ _ __ ___ _ __ _ _ | '_ \| '_ \ / _ \| '_ \ / _ \ | '_ \| | | | | |_) | | | | (_) | | | | (_) || |_) | |_| | | .__/|_| |_|\___/|_| |_|\___(_) .__/ \__, | |_| |_| |___/ 2.47.1 -------------------------[time 2026-01-07 22:40:34]------------------------- 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 2.179557050000000 2.179557050000000 b 2.179557050000000 0.000000000000000 2.179557050000000 c 2.179557050000000 2.179557050000000 0.000000000000000 Atomic positions (fractional): *1 C 0.00000000000000 0.00000000000000 0.00000000000000 12.011 *2 Si 0.25000000000000 0.25000000000000 0.25000000000000 28.085 -------------------------------- unit cell --------------------------------- Lattice vectors: a 4.359114100000000 0.000000000000000 0.000000000000000 b 0.000000000000000 4.359114100000000 0.000000000000000 c 0.000000000000000 0.000000000000000 4.359114100000000 Atomic positions (fractional): *1 C 0.00000000000000 0.00000000000000 0.00000000000000 12.011 > 1 2 C 0.00000000000000 0.50000000000000 0.50000000000000 12.011 > 1 3 C 0.50000000000000 0.00000000000000 0.50000000000000 12.011 > 1 4 C 0.50000000000000 0.50000000000000 0.00000000000000 12.011 > 1 *5 Si 0.25000000000000 0.75000000000000 0.75000000000000 28.085 > 2 6 Si 0.25000000000000 0.25000000000000 0.25000000000000 28.085 > 2 7 Si 0.75000000000000 0.75000000000000 0.25000000000000 28.085 > 2 8 Si 0.75000000000000 0.25000000000000 0.75000000000000 28.085 > 2 -------------------------------- super cell -------------------------------- Lattice vectors: a 8.718228200000000 0.000000000000000 0.000000000000000 b 0.000000000000000 8.718228200000000 0.000000000000000 c 0.000000000000000 0.000000000000000 8.718228200000000 Atomic positions (fractional): *1 C 0.00000000000000 0.00000000000000 0.00000000000000 12.011 > 1 2 C 0.50000000000000 0.00000000000000 0.00000000000000 12.011 > 1 3 C 0.00000000000000 0.50000000000000 0.00000000000000 12.011 > 1 4 C 0.50000000000000 0.50000000000000 0.00000000000000 12.011 > 1 5 C 0.00000000000000 0.00000000000000 0.50000000000000 12.011 > 1 6 C 0.50000000000000 0.00000000000000 0.50000000000000 12.011 > 1 7 C 0.00000000000000 0.50000000000000 0.50000000000000 12.011 > 1 8 C 0.50000000000000 0.50000000000000 0.50000000000000 12.011 > 1 9 C 0.00000000000000 0.25000000000000 0.25000000000000 12.011 > 1 10 C 0.50000000000000 0.25000000000000 0.25000000000000 12.011 > 1 11 C 0.00000000000000 0.75000000000000 0.25000000000000 12.011 > 1 12 C 0.50000000000000 0.75000000000000 0.25000000000000 12.011 > 1 13 C 0.00000000000000 0.25000000000000 0.75000000000000 12.011 > 1 14 C 0.50000000000000 0.25000000000000 0.75000000000000 12.011 > 1 15 C 0.00000000000000 0.75000000000000 0.75000000000000 12.011 > 1 16 C 0.50000000000000 0.75000000000000 0.75000000000000 12.011 > 1 17 C 0.25000000000000 0.00000000000000 0.25000000000000 12.011 > 1 18 C 0.75000000000000 0.00000000000000 0.25000000000000 12.011 > 1 19 C 0.25000000000000 0.50000000000000 0.25000000000000 12.011 > 1 20 C 0.75000000000000 0.50000000000000 0.25000000000000 12.011 > 1 21 C 0.25000000000000 0.00000000000000 0.75000000000000 12.011 > 1 22 C 0.75000000000000 0.00000000000000 0.75000000000000 12.011 > 1 23 C 0.25000000000000 0.50000000000000 0.75000000000000 12.011 > 1 24 C 0.75000000000000 0.50000000000000 0.75000000000000 12.011 > 1 25 C 0.25000000000000 0.25000000000000 0.00000000000000 12.011 > 1 26 C 0.75000000000000 0.25000000000000 0.00000000000000 12.011 > 1 27 C 0.25000000000000 0.75000000000000 0.00000000000000 12.011 > 1 28 C 0.75000000000000 0.75000000000000 0.00000000000000 12.011 > 1 29 C 0.25000000000000 0.25000000000000 0.50000000000000 12.011 > 1 30 C 0.75000000000000 0.25000000000000 0.50000000000000 12.011 > 1 31 C 0.25000000000000 0.75000000000000 0.50000000000000 12.011 > 1 32 C 0.75000000000000 0.75000000000000 0.50000000000000 12.011 > 1 *33 Si 0.12500000000000 0.37500000000000 0.37500000000000 28.085 > 2 34 Si 0.62500000000000 0.37500000000000 0.37500000000000 28.085 > 2 35 Si 0.12500000000000 0.87500000000000 0.37500000000000 28.085 > 2 36 Si 0.62500000000000 0.87500000000000 0.37500000000000 28.085 > 2 37 Si 0.12500000000000 0.37500000000000 0.87500000000000 28.085 > 2 38 Si 0.62500000000000 0.37500000000000 0.87500000000000 28.085 > 2 39 Si 0.12500000000000 0.87500000000000 0.87500000000000 28.085 > 2 40 Si 0.62500000000000 0.87500000000000 0.87500000000000 28.085 > 2 41 Si 0.12500000000000 0.12500000000000 0.12500000000000 28.085 > 2 42 Si 0.62500000000000 0.12500000000000 0.12500000000000 28.085 > 2 43 Si 0.12500000000000 0.62500000000000 0.12500000000000 28.085 > 2 44 Si 0.62500000000000 0.62500000000000 0.12500000000000 28.085 > 2 45 Si 0.12500000000000 0.12500000000000 0.62500000000000 28.085 > 2 46 Si 0.62500000000000 0.12500000000000 0.62500000000000 28.085 > 2 47 Si 0.12500000000000 0.62500000000000 0.62500000000000 28.085 > 2 48 Si 0.62500000000000 0.62500000000000 0.62500000000000 28.085 > 2 49 Si 0.37500000000000 0.37500000000000 0.12500000000000 28.085 > 2 50 Si 0.87500000000000 0.37500000000000 0.12500000000000 28.085 > 2 51 Si 0.37500000000000 0.87500000000000 0.12500000000000 28.085 > 2 52 Si 0.87500000000000 0.87500000000000 0.12500000000000 28.085 > 2 53 Si 0.37500000000000 0.37500000000000 0.62500000000000 28.085 > 2 54 Si 0.87500000000000 0.37500000000000 0.62500000000000 28.085 > 2 55 Si 0.37500000000000 0.87500000000000 0.62500000000000 28.085 > 2 56 Si 0.87500000000000 0.87500000000000 0.62500000000000 28.085 > 2 57 Si 0.37500000000000 0.12500000000000 0.37500000000000 28.085 > 2 58 Si 0.87500000000000 0.12500000000000 0.37500000000000 28.085 > 2 59 Si 0.37500000000000 0.62500000000000 0.37500000000000 28.085 > 2 60 Si 0.87500000000000 0.62500000000000 0.37500000000000 28.085 > 2 61 Si 0.37500000000000 0.12500000000000 0.87500000000000 28.085 > 2 62 Si 0.87500000000000 0.12500000000000 0.87500000000000 28.085 > 2 63 Si 0.37500000000000 0.62500000000000 0.87500000000000 28.085 > 2 64 Si 0.87500000000000 0.62500000000000 0.87500000000000 28.085 > 2 ---------------------------------------------------------------------------- NAC parameters were read from "phonopy_mlp_eval_fc2_dataset.yaml.xz". --------------------------- Dielectric constant ---------------------------- 7.0570508 0.0000000 0.0000000 0.0000000 7.0570508 0.0000000 0.0000000 0.0000000 7.0570508 -------------------------- Born effective charges -------------------------- 1 C -2.7033274 0.0000000 0.0000000 0.0000000 -2.7033274 0.0000000 0.0000000 0.0000000 -2.7033274 2 Si 2.7033274 0.0000000 0.0000000 0.0000000 2.7033274 0.0000000 0.0000000 0.0000000 2.7033274 ---------------------------------------------------------------------------- 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: 0.010 Solver: Calculate X.T @ X and X.T @ y (disp @ compr @ eigvecs).T @ (disp @ compr @ eigvecs): 0.012 --------------------------------- Symfc end -------------------------------- Max drift of force constants: -0.00000000 (yy) -0.00000000 (yy) 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 (zz) -0.00000000 (zz) Force constants are written into "force_constants.hdf5". ---------------------------------------------------------------------------- One of the following run modes may be specified for phonon calculations. - Mesh sampling (MESH, --mesh) - Q-points (QPOINTS, --qpoints) - Band structure (BAND, --band) - Animation (ANIME, --anime) - Modulation (MODULATION, --modulation) - Characters of Irreps (IRREPS, --irreps) - Create displacements (CREATE_DISPLACEMENTS, -d) ---------------------------------------------------------------------------- Summary of calculation was written in "phonopy.yaml". -------------------------[time 2026-01-07 22:40:36]------------------------- _ ___ _ __ __| | / _ \ '_ \ / _` | | __/ | | | (_| | \___|_| |_|\__,_| ---------------------------- ------ calculate fc3 ------- ---------------------------- _ _____ _ __ | |__ ___ _ __ ___|___ / _ __ _ _ | '_ \| '_ \ / _ \| '_ \ / _ \ |_ \| '_ \| | | | | |_) | | | | (_) | | | | (_) |__) | |_) | |_| | | .__/|_| |_|\___/|_| |_|\___/____/| .__/ \__, | |_| |_| |___/ 3.23.0 -------------------------[time 2026-01-07 22:40:37]------------------------- 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 2.179557050000000 2.179557050000000 b 2.179557050000000 0.000000000000000 2.179557050000000 c 2.179557050000000 2.179557050000000 0.000000000000000 Atomic positions (fractional): 1 C 0.00000000000000 0.00000000000000 0.00000000000000 12.011 2 Si 0.25000000000000 0.25000000000000 0.25000000000000 28.085 -------------------------------- supercell --------------------------------- Lattice vectors: a 8.718228200000000 0.000000000000000 0.000000000000000 b 0.000000000000000 8.718228200000000 0.000000000000000 c 0.000000000000000 0.000000000000000 8.718228200000000 Atomic positions (fractional): 1 C 0.00000000000000 0.00000000000000 0.00000000000000 12.011 > 1 2 C 0.50000000000000 0.00000000000000 0.00000000000000 12.011 > 1 3 C 0.00000000000000 0.50000000000000 0.00000000000000 12.011 > 1 4 C 0.50000000000000 0.50000000000000 0.00000000000000 12.011 > 1 5 C 0.00000000000000 0.00000000000000 0.50000000000000 12.011 > 1 6 C 0.50000000000000 0.00000000000000 0.50000000000000 12.011 > 1 7 C 0.00000000000000 0.50000000000000 0.50000000000000 12.011 > 1 8 C 0.50000000000000 0.50000000000000 0.50000000000000 12.011 > 1 9 C 0.00000000000000 0.25000000000000 0.25000000000000 12.011 > 1 10 C 0.50000000000000 0.25000000000000 0.25000000000000 12.011 > 1 11 C 0.00000000000000 0.75000000000000 0.25000000000000 12.011 > 1 12 C 0.50000000000000 0.75000000000000 0.25000000000000 12.011 > 1 13 C 0.00000000000000 0.25000000000000 0.75000000000000 12.011 > 1 14 C 0.50000000000000 0.25000000000000 0.75000000000000 12.011 > 1 15 C 0.00000000000000 0.75000000000000 0.75000000000000 12.011 > 1 16 C 0.50000000000000 0.75000000000000 0.75000000000000 12.011 > 1 17 C 0.25000000000000 0.00000000000000 0.25000000000000 12.011 > 1 18 C 0.75000000000000 0.00000000000000 0.25000000000000 12.011 > 1 19 C 0.25000000000000 0.50000000000000 0.25000000000000 12.011 > 1 20 C 0.75000000000000 0.50000000000000 0.25000000000000 12.011 > 1 21 C 0.25000000000000 0.00000000000000 0.75000000000000 12.011 > 1 22 C 0.75000000000000 0.00000000000000 0.75000000000000 12.011 > 1 23 C 0.25000000000000 0.50000000000000 0.75000000000000 12.011 > 1 24 C 0.75000000000000 0.50000000000000 0.75000000000000 12.011 > 1 25 C 0.25000000000000 0.25000000000000 0.00000000000000 12.011 > 1 26 C 0.75000000000000 0.25000000000000 0.00000000000000 12.011 > 1 27 C 0.25000000000000 0.75000000000000 0.00000000000000 12.011 > 1 28 C 0.75000000000000 0.75000000000000 0.00000000000000 12.011 > 1 29 C 0.25000000000000 0.25000000000000 0.50000000000000 12.011 > 1 30 C 0.75000000000000 0.25000000000000 0.50000000000000 12.011 > 1 31 C 0.25000000000000 0.75000000000000 0.50000000000000 12.011 > 1 32 C 0.75000000000000 0.75000000000000 0.50000000000000 12.011 > 1 33 Si 0.12500000000000 0.37500000000000 0.37500000000000 28.085 > 33 34 Si 0.62500000000000 0.37500000000000 0.37500000000000 28.085 > 33 35 Si 0.12500000000000 0.87500000000000 0.37500000000000 28.085 > 33 36 Si 0.62500000000000 0.87500000000000 0.37500000000000 28.085 > 33 37 Si 0.12500000000000 0.37500000000000 0.87500000000000 28.085 > 33 38 Si 0.62500000000000 0.37500000000000 0.87500000000000 28.085 > 33 39 Si 0.12500000000000 0.87500000000000 0.87500000000000 28.085 > 33 40 Si 0.62500000000000 0.87500000000000 0.87500000000000 28.085 > 33 41 Si 0.12500000000000 0.12500000000000 0.12500000000000 28.085 > 33 42 Si 0.62500000000000 0.12500000000000 0.12500000000000 28.085 > 33 43 Si 0.12500000000000 0.62500000000000 0.12500000000000 28.085 > 33 44 Si 0.62500000000000 0.62500000000000 0.12500000000000 28.085 > 33 45 Si 0.12500000000000 0.12500000000000 0.62500000000000 28.085 > 33 46 Si 0.62500000000000 0.12500000000000 0.62500000000000 28.085 > 33 47 Si 0.12500000000000 0.62500000000000 0.62500000000000 28.085 > 33 48 Si 0.62500000000000 0.62500000000000 0.62500000000000 28.085 > 33 49 Si 0.37500000000000 0.37500000000000 0.12500000000000 28.085 > 33 50 Si 0.87500000000000 0.37500000000000 0.12500000000000 28.085 > 33 51 Si 0.37500000000000 0.87500000000000 0.12500000000000 28.085 > 33 52 Si 0.87500000000000 0.87500000000000 0.12500000000000 28.085 > 33 53 Si 0.37500000000000 0.37500000000000 0.62500000000000 28.085 > 33 54 Si 0.87500000000000 0.37500000000000 0.62500000000000 28.085 > 33 55 Si 0.37500000000000 0.87500000000000 0.62500000000000 28.085 > 33 56 Si 0.87500000000000 0.87500000000000 0.62500000000000 28.085 > 33 57 Si 0.37500000000000 0.12500000000000 0.37500000000000 28.085 > 33 58 Si 0.87500000000000 0.12500000000000 0.37500000000000 28.085 > 33 59 Si 0.37500000000000 0.62500000000000 0.37500000000000 28.085 > 33 60 Si 0.87500000000000 0.62500000000000 0.37500000000000 28.085 > 33 61 Si 0.37500000000000 0.12500000000000 0.87500000000000 28.085 > 33 62 Si 0.87500000000000 0.12500000000000 0.87500000000000 28.085 > 33 63 Si 0.37500000000000 0.62500000000000 0.87500000000000 28.085 > 33 64 Si 0.87500000000000 0.62500000000000 0.87500000000000 28.085 > 33 ---------------------------------------------------------------------------- NAC parameters were read from "phono3py_mlp_eval_fc3_disp.yaml.xz". --------------------------- Dielectric constant ---------------------------- 7.0570508 0.0000000 0.0000000 0.0000000 7.0570508 0.0000000 0.0000000 0.0000000 7.0570508 -------------------------- Born effective charges -------------------------- 1 C -2.7033274 0.0000000 0.0000000 0.0000000 -2.7033274 0.0000000 0.0000000 0.0000000 -2.7033274 2 Si 2.7033274 0.0000000 0.0000000 0.0000000 2.7033274 0.0000000 0.0000000 0.0000000 2.7033274 ---------------------------------------------------------------------------- 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: 0.00000055 (xyz) 0.00000055 (xyz) 0.00000055 (xyz) fc3 was written into "fc3.hdf5". Max drift of fc2: -0.00000000 (xx) -0.00000000 (xx) fc2 was written into "fc2.hdf5". --------------------------- Calculation settings --------------------------- Non-analytical term correction (NAC): True NAC unit conversion factor: 14.39965 BZ integration: Tetrahedron-method Temperatures: 0.0 300.0 Cutoff frequency: 0.01 Frequency conversion factor to THz: 15.63330 ----------- None of ph-ph interaction calculation was performed. ----------- Summary of calculation was written in "phono3py.yaml". -------------------------[time 2026-01-07 22:40:37]------------------------- _ ___ _ __ __| | / _ \ '_ \ / _` | | __/ | | | (_| | \___|_| |_|\__,_| ---------------------------- ------ calculate LTC ------- ---------------------------- _ _____ _ __ | |__ ___ _ __ ___|___ / _ __ _ _ | '_ \| '_ \ / _ \| '_ \ / _ \ |_ \| '_ \| | | | | |_) | | | | (_) | | | | (_) |__) | |_) | |_| | | .__/|_| |_|\___/|_| |_|\___/____/| .__/ \__, | |_| |_| |___/ 3.23.0 -------------------------[time 2026-01-07 22:40:38]------------------------- 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 2.179557050000000 2.179557050000000 b 2.179557050000000 0.000000000000000 2.179557050000000 c 2.179557050000000 2.179557050000000 0.000000000000000 Atomic positions (fractional): 1 C 0.00000000000000 0.00000000000000 0.00000000000000 12.011 2 Si 0.25000000000000 0.25000000000000 0.25000000000000 28.085 -------------------------------- supercell --------------------------------- Lattice vectors: a 8.718228200000000 0.000000000000000 0.000000000000000 b 0.000000000000000 8.718228200000000 0.000000000000000 c 0.000000000000000 0.000000000000000 8.718228200000000 Atomic positions (fractional): 1 C 0.00000000000000 0.00000000000000 0.00000000000000 12.011 > 1 2 C 0.50000000000000 0.00000000000000 0.00000000000000 12.011 > 1 3 C 0.00000000000000 0.50000000000000 0.00000000000000 12.011 > 1 4 C 0.50000000000000 0.50000000000000 0.00000000000000 12.011 > 1 5 C 0.00000000000000 0.00000000000000 0.50000000000000 12.011 > 1 6 C 0.50000000000000 0.00000000000000 0.50000000000000 12.011 > 1 7 C 0.00000000000000 0.50000000000000 0.50000000000000 12.011 > 1 8 C 0.50000000000000 0.50000000000000 0.50000000000000 12.011 > 1 9 C 0.00000000000000 0.25000000000000 0.25000000000000 12.011 > 1 10 C 0.50000000000000 0.25000000000000 0.25000000000000 12.011 > 1 11 C 0.00000000000000 0.75000000000000 0.25000000000000 12.011 > 1 12 C 0.50000000000000 0.75000000000000 0.25000000000000 12.011 > 1 13 C 0.00000000000000 0.25000000000000 0.75000000000000 12.011 > 1 14 C 0.50000000000000 0.25000000000000 0.75000000000000 12.011 > 1 15 C 0.00000000000000 0.75000000000000 0.75000000000000 12.011 > 1 16 C 0.50000000000000 0.75000000000000 0.75000000000000 12.011 > 1 17 C 0.25000000000000 0.00000000000000 0.25000000000000 12.011 > 1 18 C 0.75000000000000 0.00000000000000 0.25000000000000 12.011 > 1 19 C 0.25000000000000 0.50000000000000 0.25000000000000 12.011 > 1 20 C 0.75000000000000 0.50000000000000 0.25000000000000 12.011 > 1 21 C 0.25000000000000 0.00000000000000 0.75000000000000 12.011 > 1 22 C 0.75000000000000 0.00000000000000 0.75000000000000 12.011 > 1 23 C 0.25000000000000 0.50000000000000 0.75000000000000 12.011 > 1 24 C 0.75000000000000 0.50000000000000 0.75000000000000 12.011 > 1 25 C 0.25000000000000 0.25000000000000 0.00000000000000 12.011 > 1 26 C 0.75000000000000 0.25000000000000 0.00000000000000 12.011 > 1 27 C 0.25000000000000 0.75000000000000 0.00000000000000 12.011 > 1 28 C 0.75000000000000 0.75000000000000 0.00000000000000 12.011 > 1 29 C 0.25000000000000 0.25000000000000 0.50000000000000 12.011 > 1 30 C 0.75000000000000 0.25000000000000 0.50000000000000 12.011 > 1 31 C 0.25000000000000 0.75000000000000 0.50000000000000 12.011 > 1 32 C 0.75000000000000 0.75000000000000 0.50000000000000 12.011 > 1 33 Si 0.12500000000000 0.37500000000000 0.37500000000000 28.085 > 33 34 Si 0.62500000000000 0.37500000000000 0.37500000000000 28.085 > 33 35 Si 0.12500000000000 0.87500000000000 0.37500000000000 28.085 > 33 36 Si 0.62500000000000 0.87500000000000 0.37500000000000 28.085 > 33 37 Si 0.12500000000000 0.37500000000000 0.87500000000000 28.085 > 33 38 Si 0.62500000000000 0.37500000000000 0.87500000000000 28.085 > 33 39 Si 0.12500000000000 0.87500000000000 0.87500000000000 28.085 > 33 40 Si 0.62500000000000 0.87500000000000 0.87500000000000 28.085 > 33 41 Si 0.12500000000000 0.12500000000000 0.12500000000000 28.085 > 33 42 Si 0.62500000000000 0.12500000000000 0.12500000000000 28.085 > 33 43 Si 0.12500000000000 0.62500000000000 0.12500000000000 28.085 > 33 44 Si 0.62500000000000 0.62500000000000 0.12500000000000 28.085 > 33 45 Si 0.12500000000000 0.12500000000000 0.62500000000000 28.085 > 33 46 Si 0.62500000000000 0.12500000000000 0.62500000000000 28.085 > 33 47 Si 0.12500000000000 0.62500000000000 0.62500000000000 28.085 > 33 48 Si 0.62500000000000 0.62500000000000 0.62500000000000 28.085 > 33 49 Si 0.37500000000000 0.37500000000000 0.12500000000000 28.085 > 33 50 Si 0.87500000000000 0.37500000000000 0.12500000000000 28.085 > 33 51 Si 0.37500000000000 0.87500000000000 0.12500000000000 28.085 > 33 52 Si 0.87500000000000 0.87500000000000 0.12500000000000 28.085 > 33 53 Si 0.37500000000000 0.37500000000000 0.62500000000000 28.085 > 33 54 Si 0.87500000000000 0.37500000000000 0.62500000000000 28.085 > 33 55 Si 0.37500000000000 0.87500000000000 0.62500000000000 28.085 > 33 56 Si 0.87500000000000 0.87500000000000 0.62500000000000 28.085 > 33 57 Si 0.37500000000000 0.12500000000000 0.37500000000000 28.085 > 33 58 Si 0.87500000000000 0.12500000000000 0.37500000000000 28.085 > 33 59 Si 0.37500000000000 0.62500000000000 0.37500000000000 28.085 > 33 60 Si 0.87500000000000 0.62500000000000 0.37500000000000 28.085 > 33 61 Si 0.37500000000000 0.12500000000000 0.87500000000000 28.085 > 33 62 Si 0.87500000000000 0.12500000000000 0.87500000000000 28.085 > 33 63 Si 0.37500000000000 0.62500000000000 0.87500000000000 28.085 > 33 64 Si 0.87500000000000 0.62500000000000 0.87500000000000 28.085 > 33 ---------------------------------------------------------------------------- NAC parameters were read from "phono3py.yaml". --------------------------- Dielectric constant ---------------------------- 7.0570508 0.0000000 0.0000000 0.0000000 7.0570508 0.0000000 0.0000000 0.0000000 7.0570508 -------------------------- Born effective charges -------------------------- 1 C -2.7033274 0.0000000 0.0000000 0.0000000 -2.7033274 0.0000000 0.0000000 0.0000000 -2.7033274 2 Si 2.7033274 0.0000000 0.0000000 0.0000000 2.7033274 0.0000000 0.0000000 0.0000000 2.7033274 ---------------------------------------------------------------------------- fc3 was read from "fc3.hdf5". fc2 was read from "fc2.hdf5". ----------------------------- Force constants ------------------------------ Max drift of fc3: 0.00000055 (xyz) 0.00000055 (xyz) 0.00000055 (xyz) Max drift of fc2: -0.00000000 (zz) -0.00000000 (zz) --------------------------- Calculation settings --------------------------- Non-analytical term correction (NAC): True NAC unit conversion factor: 14.39965 BZ integration: Tetrahedron-method Temperature: 0.0 10.0 20.0 30.0 40.0 ... 1000.0 Cutoff frequency: 0.01 Frequency conversion factor to THz: 15.63330 Length for sampling mesh generation: 50.00 Generating grid system ... [ 20 20 20 ] 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: 1.51, Number of G-points: 307, Lambda: 0.42 Running harmonic phonon calculations... -------------------- Lattice thermal conductivity (RTA) -------------------- ======================= Grid point 0 (1/256) ======================= q-point: ( 0.00 0.00 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 7.39e-05 2.01e-04 Number of triplets: 256 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 23.593 ( 0.000 0.000 0.000) 0.000 23.593 ( 0.000 0.000 -0.000) 0.000 23.593 ( 0.000 0.000 -0.000) 0.000 ======================= Grid point 1 (2/256) ======================= q-point: ( 0.05 0.00 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 7.39e-05 2.01e-04 Number of triplets: 770 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.402 ( -40.133 40.133 40.133) 69.513 1.402 ( -40.133 40.133 40.133) 69.513 2.522 ( -72.817 72.817 72.817) 126.123 23.583 ( 0.600 -0.600 -0.600) 1.040 23.583 ( 0.600 -0.600 -0.600) 1.040 28.577 ( 2.917 -2.917 -2.917) 5.052 ======================= Grid point 2 (3/256) ======================= q-point: ( 0.10 0.00 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 7.39e-05 2.01e-04 Number of triplets: 781 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.742 ( -37.485 37.485 37.485) 64.926 2.742 ( -37.485 37.485 37.485) 64.926 4.996 ( -70.737 70.737 70.737) 122.519 23.550 ( 1.316 -1.316 -1.316) 2.279 23.550 ( 1.316 -1.316 -1.316) 2.279 28.425 ( 5.888 -5.888 -5.888) 10.198 ======================= Grid point 3 (4/256) ======================= q-point: ( 0.15 0.00 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 7.39e-05 2.01e-04 Number of triplets: 770 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 3.965 ( -33.372 33.372 33.372) 57.803 3.965 ( -33.372 33.372 33.372) 57.803 7.378 ( -67.530 67.530 67.530) 116.966 23.491 ( 2.160 -2.160 -2.160) 3.740 23.491 ( 2.160 -2.160 -2.160) 3.740 28.171 ( 8.941 -8.941 -8.941) 15.486 ======================= Grid point 4 (5/256) ======================= q-point: ( 0.20 0.00 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 7.39e-05 2.01e-04 Number of triplets: 781 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 5.027 ( -28.221 28.221 28.221) 48.880 5.027 ( -28.221 28.221 28.221) 48.880 9.633 ( -63.462 63.462 63.462) 109.920 23.401 ( 3.006 -3.006 -3.006) 5.206 23.401 ( 3.006 -3.006 -3.006) 5.206 27.810 ( 12.046 -12.046 -12.046) 20.864 ======================= Grid point 5 (6/256) ======================= q-point: ( 0.25 0.00 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 7.39e-05 2.01e-04 Number of triplets: 770 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 5.901 ( -22.559 22.559 22.559) 39.073 5.901 ( -22.559 22.559 22.559) 39.073 11.737 ( -58.679 58.679 58.679) 101.635 23.286 ( 3.641 -3.641 -3.641) 6.307 23.286 ( 3.641 -3.641 -3.641) 6.307 27.342 ( 15.067 -15.067 -15.067) 26.097 ======================= Grid point 6 (7/256) ======================= q-point: ( 0.30 0.00 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 7.39e-05 2.01e-04 Number of triplets: 781 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 6.580 ( -16.924 16.924 16.924) 29.312 6.580 ( -16.924 16.924 16.924) 29.312 13.662 ( -53.054 53.054 53.054) 91.893 23.156 ( 3.860 -3.860 -3.860) 6.686 23.156 ( 3.860 -3.860 -3.860) 6.686 26.777 ( 17.674 -17.674 -17.674) 30.613 ======================= Grid point 7 (8/256) ======================= q-point: ( 0.35 0.00 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 7.39e-05 2.01e-04 Number of triplets: 770 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 7.071 ( -11.748 11.748 11.748) 20.348 7.071 ( -11.748 11.748 11.748) 20.348 15.372 ( -46.000 46.000 46.000) 79.675 23.027 ( 3.547 -3.547 -3.547) 6.143 23.027 ( 3.547 -3.547 -3.547) 6.143 26.139 ( 19.163 -19.163 -19.163) 33.191 ======================= Grid point 8 (9/256) ======================= q-point: ( 0.40 0.00 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 7.39e-05 2.01e-04 Number of triplets: 781 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 7.396 ( -7.259 7.259 7.259) 12.573 7.396 ( -7.259 7.259 7.259) 12.573 16.796 ( -36.141 36.141 36.141) 62.598 22.918 ( 2.709 -2.709 -2.709) 4.691 22.918 ( 2.709 -2.709 -2.709) 4.691 25.487 ( 18.093 -18.093 -18.093) 31.337 ======================= Grid point 9 (10/256) ======================= q-point: ( 0.45 0.00 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 7.39e-05 2.01e-04 Number of triplets: 770 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 7.578 ( -3.430 3.430 3.430) 5.941 7.578 ( -3.430 3.430 3.430) 5.941 17.800 ( -21.103 21.103 21.103) 36.551 22.845 ( 1.464 -1.464 -1.464) 2.535 22.845 ( 1.464 -1.464 -1.464) 2.535 24.951 ( 12.028 -12.028 -12.028) 20.833 ======================= Grid point 10 (11/256) ======================= q-point: (-0.50 0.00 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 7.39e-05 2.01e-04 Number of triplets: 396 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 7.637 ( -0.000 0.000 0.000) 0.000 7.637 ( -0.000 0.000 0.000) 0.000 18.176 ( -0.000 0.000 0.000) 0.000 22.819 ( -0.000 0.000 0.000) 0.000 22.819 ( -0.000 0.000 0.000) 0.000 24.731 ( -0.000 0.000 0.000) 0.000 ======================= Grid point 22 (12/256) ======================= q-point: ( 0.05 0.05 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 7.39e-05 2.01e-04 Number of triplets: 635 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.890 ( 0.000 -0.000 81.337) 81.337 1.890 ( 0.000 -0.000 81.337) 81.337 2.517 ( 0.000 -0.000 109.186) 109.186 23.570 ( -0.000 0.000 -1.939) 1.939 23.570 ( -0.000 0.000 -1.939) 1.939 28.580 ( -0.000 0.000 -4.141) 4.141 ======================= Grid point 23 (13/256) ======================= q-point: ( 0.10 0.05 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 7.39e-05 2.01e-04 Number of triplets: 2100 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.790 ( -5.463 5.463 76.023) 76.415 2.971 ( -13.360 13.360 73.580) 75.967 4.474 ( -51.602 51.602 91.993) 117.423 23.539 ( 0.342 -0.342 -2.803) 2.844 23.548 ( -0.083 0.083 -2.691) 2.694 28.469 ( 4.102 -4.102 -6.637) 8.815 ======================= Grid point 24 (14/256) ======================= q-point: ( 0.15 0.05 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 7.39e-05 2.01e-04 Number of triplets: 2110 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 3.842 ( -14.452 14.452 64.464) 67.626 4.108 ( -16.077 16.077 63.721) 67.655 6.744 ( -59.001 59.001 79.455) 115.218 23.490 ( 0.842 -0.842 -3.413) 3.615 23.504 ( 1.052 -1.052 -3.111) 3.448 28.244 ( 7.181 -7.181 -9.937) 14.208 ======================= Grid point 25 (15/256) ======================= q-point: ( 0.20 0.05 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 7.39e-05 2.01e-04 Number of triplets: 2100 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 4.881 ( -15.528 15.528 55.232) 59.438 5.141 ( -14.676 14.676 54.168) 58.008 8.967 ( -59.778 59.778 69.820) 109.643 23.422 ( 1.602 -1.602 -3.656) 4.301 23.426 ( 2.435 -2.435 -3.644) 5.013 27.912 ( 10.012 -10.012 -13.440) 19.522 ======================= Grid point 26 (16/256) ======================= q-point: ( 0.25 0.05 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 7.39e-05 2.01e-04 Number of triplets: 2110 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 5.800 ( -12.641 12.641 47.982) 51.204 6.011 ( -11.438 11.438 44.966) 47.787 11.073 ( -58.052 58.052 61.206) 102.402 23.311 ( 3.502 -3.502 -4.299) 6.558 23.333 ( 2.539 -2.539 -3.500) 5.015 27.478 ( 12.814 -12.814 -16.615) 24.585 ======================= Grid point 27 (17/256) ======================= q-point: ( 0.30 0.05 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 7.39e-05 2.01e-04 Number of triplets: 2100 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 6.553 ( -7.959 7.959 42.081) 43.560 6.695 ( -7.510 7.510 36.395) 37.913 13.024 ( -54.736 54.736 52.849) 93.729 23.172 ( 3.899 -3.899 -4.804) 7.313 23.226 ( 3.419 -3.419 -3.048) 5.716 26.947 ( 15.523 -15.523 -18.932) 28.988 ======================= Grid point 28 (18/256) ======================= q-point: ( 0.35 0.05 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 7.39e-05 2.01e-04 Number of triplets: 2110 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 7.130 ( -2.737 2.737 37.259) 37.459 7.195 ( -3.579 3.579 28.808) 29.250 14.783 ( -49.761 49.761 43.998) 82.994 23.030 ( 3.507 -3.507 -4.895) 6.969 23.109 ( 3.934 -3.934 -2.506) 6.102 26.341 ( 17.716 -17.716 -19.665) 31.850 ======================= Grid point 29 (19/256) ======================= q-point: ( 0.40 0.05 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 7.39e-05 2.01e-04 Number of triplets: 2100 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 7.527 ( -0.007 0.007 22.369) 22.369 7.539 ( 2.289 -2.289 33.409) 33.565 16.290 ( -42.228 42.228 33.416) 68.433 22.906 ( 2.419 -2.419 -4.567) 5.706 22.993 ( 3.805 -3.805 -2.084) 5.771 25.706 ( 18.335 -18.335 -17.569) 31.322 ======================= Grid point 30 (20/256) ======================= q-point: ( 0.45 0.05 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 7.39e-05 2.01e-04 Number of triplets: 2110 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 7.715 ( 3.113 -3.113 16.916) 17.480 7.799 ( 6.804 -6.804 30.429) 31.914 17.437 ( -30.145 30.145 19.038) 46.690 22.819 ( 0.768 -0.768 -3.978) 4.123 22.892 ( 2.882 -2.882 -1.878) 4.487 25.142 ( 15.345 -15.345 -10.738) 24.212 ======================= Grid point 31 (21/256) ======================= q-point: ( 0.50 0.05 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 7.39e-05 2.01e-04 Number of triplets: 2100 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 7.777 ( 5.894 -5.894 12.001) 14.612 7.931 ( 10.875 -10.875 28.146) 32.074 18.037 ( -11.485 11.485 -0.876) 16.266 22.787 ( -1.343 1.343 -2.375) 3.041 22.823 ( 1.206 -1.206 -1.823) 2.496 24.821 ( 6.674 -6.674 1.251) 9.520 ======================= Grid point 32 (22/256) ======================= q-point: (-0.45 0.05 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 7.39e-05 2.01e-04 Number of triplets: 2110 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 7.721 ( 8.588 -8.588 7.051) 14.043 7.948 ( 14.854 -14.854 26.321) 33.676 17.911 ( 10.345 -10.345 -22.520) 26.855 22.799 ( -0.964 0.964 -1.729) 2.201 22.830 ( -2.828 2.828 1.369) 4.228 24.891 ( -5.409 5.409 12.839) 14.945 ======================= Grid point 33 (23/256) ======================= q-point: (-0.40 0.05 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 7.39e-05 2.01e-04 Number of triplets: 2100 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 7.541 ( 11.501 -11.501 1.583) 16.342 7.851 ( 19.220 -19.220 24.706) 36.731 17.104 ( 27.824 -27.824 -38.592) 55.116 22.829 ( -3.205 3.205 -1.402) 4.745 22.935 ( -2.630 2.630 5.367) 6.530 25.314 ( -14.578 14.578 18.129) 27.453 ======================= Grid point 34 (24/256) ======================= q-point: (-0.35 0.05 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 7.39e-05 2.01e-04 Number of triplets: 2110 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 7.223 ( 14.898 -14.898 -4.594) 21.564 7.627 ( 24.394 -24.394 23.099) 41.517 15.817 ( 39.692 -39.692 -48.308) 74.058 22.912 ( -5.033 5.033 -0.771) 7.159 23.064 ( -1.879 1.879 7.734) 8.178 25.914 ( -18.580 18.580 18.041) 31.873 ======================= Grid point 35 (25/256) ======================= q-point: (-0.30 0.05 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 7.39e-05 2.01e-04 Number of triplets: 2100 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 6.746 ( 18.914 -18.914 -11.248) 29.017 7.254 ( 30.575 -30.575 21.390) 48.241 14.214 ( 48.254 -48.254 -54.048) 87.052 23.036 ( -6.044 6.044 0.054) 8.547 23.193 ( -1.350 1.350 8.154) 8.375 26.544 ( -19.014 19.014 15.488) 31.032 ======================= Grid point 36 (26/256) ======================= q-point: (-0.25 0.05 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 7.39e-05 2.01e-04 Number of triplets: 2110 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 6.093 ( 23.532 -23.532 -17.687) 37.688 6.708 ( 37.631 -37.631 19.619) 56.720 12.385 ( 55.271 -55.271 -57.252) 96.890 23.182 ( -6.060 6.060 0.820) 8.609 23.309 ( -1.129 1.129 6.964) 7.144 27.125 ( -17.524 17.524 12.240) 27.641 ======================= Grid point 37 (27/256) ======================= q-point: (-0.20 0.05 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 7.39e-05 2.01e-04 Number of triplets: 2100 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 5.262 ( 28.616 -28.616 -22.769) 46.434 5.975 ( 45.085 -45.085 18.036) 66.262 10.378 ( 61.698 -61.698 -58.123) 104.841 23.325 ( -5.194 5.194 1.269) 7.454 23.403 ( -1.145 1.145 4.787) 5.054 27.622 ( -15.032 15.032 9.070) 23.112 ======================= Grid point 38 (28/256) ======================= q-point: (-0.15 0.05 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 7.39e-05 2.01e-04 Number of triplets: 2110 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 4.268 ( 33.977 -33.977 -24.746) 54.049 5.058 ( 52.150 -52.150 16.965) 75.677 8.234 ( 68.097 -68.097 -55.435) 111.120 23.444 ( -3.804 3.804 1.255) 5.525 23.472 ( -1.297 1.297 2.395) 3.017 28.020 ( -12.030 12.030 6.164) 18.096 ======================= Grid point 39 (29/256) ======================= q-point: (-0.10 0.05 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 7.39e-05 2.01e-04 Number of triplets: 2100 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 3.159 ( 39.408 -39.408 -20.278) 59.305 3.982 ( 57.560 -57.560 15.289) 82.825 6.009 ( 75.062 -75.062 -44.066) 114.937 23.519 ( -1.444 1.444 0.571) 2.120 23.526 ( -2.342 2.342 0.791) 3.405 28.314 ( -8.835 8.835 3.309) 12.926 ======================= Grid point 40 (30/256) ======================= q-point: (-0.05 0.05 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 7.39e-05 2.01e-04 Number of triplets: 1165 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.059 ( 43.687 -43.687 0.000) 61.782 2.749 ( 59.390 -59.390 0.000) 83.991 3.891 ( 82.240 -82.240 0.000) 116.305 23.554 ( -1.403 1.403 0.000) 1.984 23.571 ( -1.167 1.167 0.000) 1.651 28.500 ( -5.678 5.678 0.000) 8.030 ======================= Grid point 43 (31/256) ======================= q-point: ( 0.10 0.10 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 7.39e-05 2.01e-04 Number of triplets: 641 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 3.708 ( 0.000 -0.000 76.645) 76.645 3.708 ( 0.000 -0.000 76.645) 76.645 4.998 ( 0.000 -0.000 106.836) 106.836 23.505 ( -0.000 0.000 -3.726) 3.726 23.505 ( -0.000 0.000 -3.726) 3.726 28.435 ( -0.000 0.000 -8.531) 8.531 ======================= Grid point 44 (32/256) ======================= q-point: ( 0.15 0.10 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 7.39e-05 2.01e-04 Number of triplets: 2100 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 4.552 ( 0.060 -0.060 75.317) 75.317 4.640 ( -6.136 6.136 70.731) 71.261 6.636 ( -34.412 34.412 95.378) 107.076 23.456 ( 0.187 -0.187 -4.416) 4.424 23.464 ( -0.393 0.393 -4.476) 4.510 28.266 ( 4.787 -4.787 -11.084) 12.988 ======================= Grid point 45 (33/256) ======================= q-point: ( 0.20 0.10 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 7.39e-05 2.01e-04 Number of triplets: 2112 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 5.443 ( -3.416 3.416 71.788) 71.951 5.566 ( -7.403 7.403 62.146) 63.022 8.588 ( -45.930 45.930 80.744) 103.628 23.396 ( 0.464 -0.464 -4.758) 4.803 23.411 ( 0.499 -0.499 -4.910) 4.960 27.968 ( 8.470 -8.470 -14.158) 18.546 ======================= Grid point 46 (34/256) ======================= q-point: ( 0.25 0.10 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 7.39e-05 2.01e-04 Number of triplets: 2100 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 6.320 ( -2.952 2.952 67.252) 67.381 6.383 ( -5.909 5.909 53.052) 53.706 10.548 ( -50.111 50.111 67.580) 97.925 23.325 ( 1.566 -1.566 -4.899) 5.377 23.325 ( 1.446 -1.446 -4.860) 5.272 27.559 ( 11.307 -11.307 -17.213) 23.495 ======================= Grid point 47 (35/256) ======================= q-point: ( 0.30 0.10 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 7.39e-05 2.01e-04 Number of triplets: 2112 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 7.045 ( -3.036 3.036 44.426) 44.633 7.099 ( 0.395 -0.395 62.727) 62.730 12.417 ( -50.854 50.854 55.600) 90.905 23.204 ( 3.361 -3.361 -4.979) 6.883 23.242 ( 1.713 -1.713 -4.344) 4.973 27.061 ( 13.670 -13.670 -19.411) 27.395 ======================= Grid point 48 (36/256) ======================= q-point: ( 0.35 0.10 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 7.39e-05 2.01e-04 Number of triplets: 2100 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 7.542 ( 0.320 -0.320 36.856) 36.859 7.732 ( 5.087 -5.087 58.494) 58.935 14.140 ( -49.110 49.110 44.120) 82.281 23.063 ( 3.904 -3.904 -4.767) 7.295 23.147 ( 2.504 -2.504 -3.864) 5.241 26.497 ( 15.602 -15.602 -19.805) 29.650 ======================= Grid point 49 (37/256) ======================= q-point: ( 0.40 0.10 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 7.39e-05 2.01e-04 Number of triplets: 2112 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 7.881 ( 3.662 -3.662 30.571) 31.007 8.207 ( 10.013 -10.013 54.679) 56.483 15.659 ( -44.594 44.594 32.061) 70.747 22.923 ( 3.502 -3.502 -4.699) 6.828 23.040 ( 3.049 -3.049 -3.478) 5.540 25.910 ( 16.551 -16.551 -17.179) 29.034 ======================= Grid point 50 (38/256) ======================= q-point: ( 0.45 0.10 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 7.39e-05 2.01e-04 Number of triplets: 2100 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 8.081 ( 6.813 -6.813 25.401) 27.167 8.532 ( 14.535 -14.535 51.378) 55.337 16.881 ( -35.923 35.923 17.689) 53.794 22.800 ( 2.165 -2.165 -5.045) 5.902 22.931 ( 3.011 -3.011 -3.295) 5.385 25.379 ( 15.124 -15.124 -10.080) 23.644 ======================= Grid point 51 (39/256) ======================= q-point: ( 0.50 0.10 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 7.39e-05 2.01e-04 Number of triplets: 2112 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 8.155 ( 9.811 -9.811 20.847) 25.042 8.726 ( 18.468 -18.468 48.634) 55.203 17.647 ( -20.928 20.928 -0.952) 29.611 22.722 ( -0.587 0.587 -4.462) 4.539 22.832 ( 2.150 -2.150 -3.259) 4.457 25.033 ( 9.714 -9.714 1.289) 13.799 ======================= Grid point 52 (40/256) ======================= q-point: (-0.45 0.10 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 7.39e-05 2.01e-04 Number of triplets: 2100 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 8.109 ( 12.799 -12.799 16.283) 24.346 8.806 ( 22.023 -22.023 46.422) 55.902 17.764 ( -0.455 0.455 -22.320) 22.329 22.749 ( -4.454 4.454 -0.471) 6.316 22.764 ( 0.441 -0.441 -3.180) 3.240 24.988 ( 0.822 -0.822 12.098) 12.153 ======================= Grid point 53 (41/256) ======================= q-point: (-0.40 0.10 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 7.39e-05 2.01e-04 Number of triplets: 2112 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 7.938 ( 15.948 -15.948 11.204) 25.183 8.781 ( 25.664 -25.664 44.626) 57.522 17.186 ( 18.500 -18.500 -39.490) 47.370 22.745 ( -1.858 1.858 -2.841) 3.870 22.899 ( -5.821 5.821 4.719) 9.489 25.252 ( -8.391 8.391 17.118) 20.829 ======================= Grid point 54 (42/256) ======================= q-point: (-0.35 0.10 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 7.39e-05 2.01e-04 Number of triplets: 2100 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 7.629 ( 19.401 -19.401 5.461) 27.975 8.648 ( 29.911 -29.911 43.008) 60.325 16.079 ( 32.088 -32.088 -49.533) 67.178 22.786 ( -4.250 4.250 -2.144) 6.381 23.093 ( -4.149 4.149 8.074) 9.981 25.722 ( -14.919 14.919 16.443) 26.749 ======================= Grid point 55 (43/256) ======================= q-point: (-0.30 0.10 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 7.39e-05 2.01e-04 Number of triplets: 2112 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 7.169 ( 23.224 -23.224 -0.582) 32.849 8.387 ( 35.114 -35.114 41.158) 64.498 14.627 ( 41.821 -41.821 -54.184) 80.212 22.888 ( -6.140 6.140 -1.194) 8.765 23.261 ( -1.889 1.889 9.009) 9.397 26.277 ( -18.063 18.063 13.012) 28.668 ======================= Grid point 56 (44/256) ======================= q-point: (-0.25 0.10 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 7.39e-05 2.01e-04 Number of triplets: 2100 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 6.550 ( 27.387 -27.387 -5.994) 39.193 7.971 ( 41.230 -41.230 38.392) 69.812 12.948 ( 49.685 -49.685 -54.573) 88.969 23.033 ( -7.055 7.055 -0.268) 9.980 23.383 ( -0.284 0.284 7.783) 7.793 26.828 ( -18.647 18.647 9.111) 27.900 ======================= Grid point 57 (45/256) ======================= q-point: (-0.20 0.10 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 7.39e-05 2.01e-04 Number of triplets: 2112 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 5.781 ( 31.757 -31.757 -9.299) 45.864 7.365 ( 47.645 -47.645 33.341) 75.178 11.120 ( 56.956 -56.956 -49.639) 94.615 23.195 ( -6.828 6.828 0.329) 9.662 23.455 ( 0.399 -0.399 5.137) 5.167 27.330 ( -17.530 17.530 5.714) 25.441 ======================= Grid point 58 (46/256) ======================= q-point: (-0.15 0.10 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 7.39e-05 2.01e-04 Number of triplets: 2100 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 4.896 ( 36.033 -36.033 -8.373) 51.641 6.535 ( 53.105 -53.105 22.481) 78.395 9.232 ( 64.439 -64.439 -34.572) 97.468 23.345 ( -5.655 5.655 0.418) 8.009 23.488 ( 0.231 -0.231 2.151) 2.176 27.757 ( -15.265 15.265 2.850) 21.775 ======================= Grid point 59 (47/256) ======================= q-point: (-0.10 0.10 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 7.39e-05 2.01e-04 Number of triplets: 1166 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 3.971 ( 39.414 -39.414 0.000) 55.739 5.415 ( 56.366 -56.366 0.000) 79.714 7.446 ( 71.856 -71.856 0.000) 101.620 23.458 ( -3.989 3.989 0.000) 5.642 23.501 ( -0.526 0.526 0.000) 0.744 28.090 ( -12.240 12.240 0.000) 17.310 ======================= Grid point 64 (48/256) ======================= q-point: ( 0.15 0.15 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 7.39e-05 2.01e-04 Number of triplets: 635 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 5.386 ( 0.000 -0.000 69.269) 69.269 5.386 ( 0.000 -0.000 69.269) 69.269 7.407 ( 0.000 -0.000 103.025) 103.025 23.402 ( -0.000 0.000 -5.195) 5.195 23.402 ( -0.000 0.000 -5.195) 5.195 28.185 ( -0.000 0.000 -13.327) 13.327 ======================= Grid point 65 (49/256) ======================= q-point: ( 0.20 0.15 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 7.39e-05 2.01e-04 Number of triplets: 2100 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 6.183 ( -2.400 2.400 63.339) 63.429 6.193 ( -2.752 2.752 67.091) 67.204 8.817 ( -20.887 20.887 94.204) 98.727 23.340 ( -0.032 0.032 -5.632) 5.633 23.346 ( -0.481 0.481 -5.761) 5.801 27.957 ( 5.133 -5.133 -15.935) 17.510 ======================= Grid point 66 (50/256) ======================= q-point: ( 0.25 0.15 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 7.39e-05 2.01e-04 Number of triplets: 2110 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 6.922 ( -2.119 2.119 55.607) 55.687 7.042 ( -3.948 3.948 66.343) 66.578 10.431 ( -31.670 31.670 79.635) 91.365 23.275 ( -0.000 0.000 -5.667) 5.667 23.284 ( 0.110 -0.110 -6.031) 6.033 27.593 ( 9.115 -9.115 -18.502) 22.550 ======================= Grid point 67 (51/256) ======================= q-point: ( 0.30 0.15 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 7.39e-05 2.01e-04 Number of triplets: 2100 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 7.543 ( -0.234 0.234 47.653) 47.654 7.865 ( -1.134 1.134 65.701) 65.720 12.059 ( -37.850 37.850 64.160) 83.556 23.198 ( 1.450 -1.450 -5.875) 6.223 23.209 ( 0.312 -0.312 -5.354) 5.373 27.127 ( 11.789 -11.789 -20.381) 26.331 ======================= Grid point 68 (52/256) ======================= q-point: ( 0.35 0.15 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 7.39e-05 2.01e-04 Number of triplets: 2110 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 8.023 ( 2.402 -2.402 40.435) 40.577 8.581 ( 4.222 -4.222 64.710) 64.985 13.617 ( -40.921 40.921 49.107) 75.898 23.084 ( 2.782 -2.782 -5.494) 6.757 23.136 ( 0.967 -0.967 -4.874) 5.063 26.599 ( 13.385 -13.385 -20.571) 27.955 ======================= Grid point 69 (53/256) ======================= q-point: ( 0.40 0.15 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 7.39e-05 2.01e-04 Number of triplets: 2100 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 8.364 ( 5.261 -5.261 34.393) 35.189 9.147 ( 10.380 -10.380 63.161) 64.844 15.040 ( -40.807 40.807 34.400) 67.184 22.948 ( 3.536 -3.536 -5.459) 7.403 23.051 ( 1.809 -1.809 -4.442) 5.126 26.061 ( 13.894 -13.894 -17.791) 26.506 ======================= Grid point 70 (54/256) ======================= q-point: ( 0.45 0.15 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 7.39e-05 2.01e-04 Number of triplets: 2110 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 8.575 ( 8.149 -8.149 29.466) 31.639 9.555 ( 16.144 -16.144 61.138) 65.262 16.244 ( -36.509 36.509 18.913) 54.986 22.800 ( 3.354 -3.354 -6.256) 7.851 22.952 ( 2.483 -2.483 -4.189) 5.466 25.583 ( 12.721 -12.721 -10.830) 20.999 ======================= Grid point 71 (55/256) ======================= q-point: ( 0.50 0.15 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 7.39e-05 2.01e-04 Number of triplets: 2100 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 8.668 ( 11.106 -11.106 25.199) 29.692 9.816 ( 20.955 -20.955 58.915) 65.949 17.093 ( -26.204 26.204 0.843) 37.068 22.666 ( 1.293 -1.293 -6.459) 6.713 22.845 ( 2.557 -2.557 -4.092) 5.460 25.262 ( 9.123 -9.123 -0.310) 12.906 ======================= Grid point 72 (56/256) ======================= q-point: (-0.45 0.15 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 7.39e-05 2.01e-04 Number of triplets: 2110 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 8.642 ( 14.252 -14.252 20.976) 29.090 9.952 ( 24.811 -24.811 56.764) 66.734 17.402 ( -9.236 9.236 -19.858) 23.769 22.632 ( -3.719 3.719 -2.880) 5.996 22.748 ( 1.703 -1.703 -3.978) 4.650 25.171 ( 3.461 -3.461 9.582) 10.760 ======================= Grid point 74 (57/256) ======================= q-point: (-0.40 0.15 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 7.39e-05 2.01e-04 Number of triplets: 2100 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 8.491 ( 17.672 -17.672 16.288) 29.831 9.984 ( 28.136 -28.136 54.762) 67.691 17.058 ( 9.470 -9.470 -37.897) 40.194 22.684 ( -0.124 0.124 -3.624) 3.628 22.777 ( -8.340 8.340 2.837) 12.131 25.309 ( -3.017 3.017 14.584) 15.195 ======================= Grid point 75 (58/256) ======================= q-point: (-0.35 0.15 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 7.39e-05 2.01e-04 Number of triplets: 2110 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 8.201 ( 21.350 -21.350 10.978) 32.128 9.917 ( 31.554 -31.554 52.582) 68.965 16.160 ( 24.198 -24.198 -48.498) 59.356 22.677 ( -2.603 2.603 -2.898) 4.684 23.035 ( -8.446 8.446 6.626) 13.660 25.621 ( -9.240 9.240 14.175) 19.279 ======================= Grid point 76 (59/256) ======================= q-point: (-0.30 0.15 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 7.39e-05 2.01e-04 Number of triplets: 2100 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 7.761 ( 25.160 -25.160 5.431) 35.994 9.733 ( 35.629 -35.629 49.209) 70.430 14.895 ( 34.789 -34.789 -51.796) 71.438 22.738 ( -5.110 5.110 -1.877) 7.467 23.282 ( -5.364 5.364 7.716) 10.820 26.037 ( -14.230 14.230 10.560) 22.726 ======================= Grid point 77 (60/256) ======================= q-point: (-0.25 0.15 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 7.39e-05 2.01e-04 Number of triplets: 2110 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 7.175 ( 28.891 -28.891 0.645) 40.863 9.391 ( 40.536 -40.536 42.338) 71.266 13.421 ( 43.094 -43.094 -47.605) 77.334 22.863 ( -6.951 6.951 -0.846) 9.867 23.447 ( -1.906 1.906 6.374) 6.920 26.499 ( -17.314 17.314 6.322) 25.289 ======================= Grid point 78 (61/256) ======================= q-point: (-0.20 0.15 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 7.39e-05 2.01e-04 Number of triplets: 2100 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 6.462 ( 32.278 -32.278 -1.828) 45.684 8.811 ( 45.765 -45.765 27.202) 70.206 11.875 ( 50.593 -50.593 -31.921) 78.347 23.028 ( -7.645 7.645 -0.147) 10.812 23.518 ( 0.361 -0.361 3.342) 3.381 26.963 ( -18.355 18.355 2.814) 26.110 ======================= Grid point 79 (62/256) ======================= q-point: (-0.15 0.15 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 7.39e-05 2.01e-04 Number of triplets: 1165 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 5.674 ( 34.926 -34.926 0.000) 49.393 7.872 ( 50.221 -50.221 0.000) 71.024 10.432 ( 58.018 -58.018 0.000) 82.050 23.199 ( -7.111 7.111 0.000) 10.056 23.518 ( 1.004 -1.004 0.000) 1.420 27.394 ( -17.554 17.554 0.000) 24.826 ======================= Grid point 86 (63/256) ======================= q-point: ( 0.20 0.20 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 7.39e-05 2.01e-04 Number of triplets: 641 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 6.870 ( 0.000 -0.000 59.810) 59.810 6.870 ( 0.000 -0.000 59.810) 59.810 9.714 ( 0.000 -0.000 97.862) 97.862 23.270 ( -0.000 0.000 -6.166) 6.166 23.270 ( -0.000 0.000 -6.166) 6.166 27.820 ( -0.000 0.000 -18.515) 18.515 ======================= Grid point 87 (64/256) ======================= q-point: ( 0.25 0.20 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 7.39e-05 2.01e-04 Number of triplets: 2100 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 7.529 ( -0.242 0.242 53.724) 53.725 7.611 ( -6.633 6.633 56.320) 57.096 10.939 ( -10.798 10.798 90.482) 91.762 23.202 ( -0.284 0.284 -6.283) 6.296 23.205 ( -0.500 0.500 -6.420) 6.459 27.533 ( 5.064 -5.064 -21.015) 22.201 ======================= Grid point 88 (65/256) ======================= q-point: ( 0.30 0.20 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 7.39e-05 2.01e-04 Number of triplets: 2112 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 8.099 ( 0.972 -0.972 46.759) 46.779 8.444 ( -9.403 9.403 55.318) 56.894 12.233 ( -17.477 17.477 77.336) 81.189 23.140 ( -0.470 0.470 -6.010) 6.047 23.140 ( -0.150 0.150 -6.384) 6.388 27.120 ( 8.759 -8.759 -22.746) 25.900 ======================= Grid point 89 (66/256) ======================= q-point: ( 0.35 0.20 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 7.39e-05 2.01e-04 Number of triplets: 2100 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 8.553 ( 2.965 -2.965 40.087) 40.305 9.274 ( -6.428 6.428 56.129) 56.860 13.496 ( -23.000 23.000 61.210) 69.316 23.060 ( 0.990 -0.990 -6.105) 6.263 23.083 ( -0.262 0.262 -5.503) 5.515 26.630 ( 10.688 -10.688 -22.848) 27.395 ======================= Grid point 90 (67/256) ======================= q-point: ( 0.40 0.20 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 7.39e-05 2.01e-04 Number of triplets: 2112 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 8.884 ( 5.266 -5.266 34.339) 35.137 9.999 ( 0.522 -0.522 57.662) 57.667 14.679 ( -27.277 27.277 43.756) 58.332 22.951 ( 2.459 -2.459 -6.209) 7.116 23.022 ( 0.433 -0.433 -4.972) 5.010 26.129 ( 10.852 -10.852 -20.097) 25.287 ======================= Grid point 91 (68/256) ======================= q-point: ( 0.45 0.20 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 7.39e-05 2.01e-04 Number of triplets: 2100 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 9.102 ( 7.699 -7.699 29.589) 31.529 10.561 ( 8.788 -8.788 58.750) 60.050 15.726 ( -28.549 28.549 25.697) 47.858 22.803 ( 3.582 -3.582 -7.396) 8.965 22.946 ( 1.419 -1.419 -4.573) 4.994 25.699 ( 9.287 -9.287 -13.372) 18.744 ======================= Grid point 92 (69/256) ======================= q-point: ( 0.50 0.20 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 7.39e-05 2.01e-04 Number of triplets: 2112 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 9.211 ( 10.335 -10.335 25.469) 29.365 10.946 ( 16.321 -16.321 58.858) 63.222 16.532 ( -24.404 24.404 6.485) 35.116 22.631 ( 2.914 -2.914 -8.392) 9.349 22.853 ( 2.250 -2.250 -4.317) 5.363 25.421 ( 6.255 -6.255 -3.495) 9.511 ======================= Grid point 93 (70/256) ======================= q-point: ( 0.55 0.20 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 7.39e-05 2.01e-04 Number of triplets: 2100 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 9.209 ( 13.334 -13.334 21.415) 28.534 11.172 ( 22.233 -22.233 58.070) 66.036 16.933 ( -13.174 13.174 -14.302) 23.487 22.521 ( -1.526 1.526 -5.750) 6.142 22.749 ( 2.399 -2.399 -4.074) 5.302 25.334 ( 2.584 -2.584 5.682) 6.756 ======================= Grid point 94 (71/256) ======================= q-point: (-0.40 0.20 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 7.39e-05 2.01e-04 Number of triplets: 2112 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 9.085 ( 16.794 -16.794 16.949) 29.178 11.267 ( 26.633 -26.633 56.475) 67.883 16.780 ( 2.620 -2.620 -33.085) 33.292 22.599 ( -8.146 8.146 -0.093) 11.521 22.658 ( 1.489 -1.489 -3.643) 4.207 25.415 ( -1.064 1.064 10.632) 10.738 ======================= Grid point 95 (72/256) ======================= q-point: (-0.35 0.20 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 7.39e-05 2.01e-04 Number of triplets: 2100 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 8.822 ( 20.638 -20.638 11.918) 31.526 11.246 ( 30.199 -30.199 53.415) 68.390 16.096 ( 17.064 -17.064 -44.027) 50.207 22.607 ( -0.492 0.492 -2.877) 2.960 22.861 ( -11.668 11.668 3.914) 16.959 25.609 ( -4.820 4.820 10.786) 12.759 ======================= Grid point 96 (73/256) ======================= q-point: (-0.30 0.20 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 7.39e-05 2.01e-04 Number of triplets: 2112 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 8.410 ( 24.577 -24.577 6.684) 35.394 11.092 ( 33.746 -33.746 46.491) 66.626 15.055 ( 27.910 -27.910 -44.425) 59.426 22.621 ( -3.105 3.105 -1.821) 4.753 23.174 ( -10.336 10.336 4.820) 15.392 25.875 ( -9.061 9.061 7.657) 14.928 ======================= Grid point 97 (74/256) ======================= q-point: (-0.25 0.20 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 7.39e-05 2.01e-04 Number of triplets: 2100 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 7.854 ( 28.160 -28.160 2.213) 39.886 10.725 ( 37.774 -37.774 30.129) 61.332 13.868 ( 36.252 -36.252 -30.807) 59.812 22.707 ( -5.602 5.602 -0.741) 7.957 23.414 ( -6.152 6.152 3.230) 9.281 26.199 ( -13.505 13.505 3.518) 19.420 ======================= Grid point 98 (75/256) ======================= q-point: (-0.20 0.20 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 7.39e-05 2.01e-04 Number of triplets: 1166 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 7.184 ( 30.889 -30.889 0.000) 43.684 9.992 ( 42.055 -42.055 0.000) 59.475 12.762 ( 43.570 -43.570 0.000) 61.617 22.853 ( -7.250 7.250 0.000) 10.253 23.524 ( -1.952 1.952 0.000) 2.761 26.570 ( -16.957 16.957 0.000) 23.981 ======================= Grid point 107 (76/256) ======================= q-point: ( 0.25 0.25 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 7.39e-05 2.01e-04 Number of triplets: 635 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 8.120 ( 0.000 -0.000 49.015) 49.015 8.120 ( 0.000 -0.000 49.015) 49.015 11.888 ( 0.000 -0.000 91.397) 91.397 23.124 ( -0.000 0.000 -6.475) 6.475 23.124 ( -0.000 0.000 -6.475) 6.475 27.334 ( -0.000 0.000 -23.851) 23.851 ======================= Grid point 108 (77/256) ======================= q-point: ( 0.30 0.25 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 7.39e-05 2.01e-04 Number of triplets: 2100 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 8.640 ( 0.908 -0.908 43.003) 43.022 8.769 ( -9.719 9.719 44.560) 46.631 12.953 ( -3.639 3.639 84.730) 84.886 23.057 ( -0.520 0.520 -6.245) 6.288 23.057 ( -0.512 0.512 -6.356) 6.398 26.994 ( 4.464 -4.464 -25.958) 26.715 ======================= Grid point 109 (78/256) ======================= q-point: ( 0.35 0.25 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 7.39e-05 2.01e-04 Number of triplets: 2110 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 9.060 ( 2.454 -2.454 36.903) 37.066 9.565 ( -15.449 15.449 42.226) 47.543 13.966 ( -5.294 5.294 73.356) 73.737 22.996 ( -0.252 0.252 -6.130) 6.140 23.004 ( -0.848 0.848 -5.717) 5.841 26.554 ( 7.159 -7.159 -26.384) 28.260 ======================= Grid point 110 (79/256) ======================= q-point: ( 0.40 0.25 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 7.39e-05 2.01e-04 Number of triplets: 2100 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 9.375 ( 4.264 -4.264 31.463) 32.036 10.406 ( -14.826 14.826 42.182) 47.106 14.869 ( -7.445 7.445 58.337) 59.279 22.918 ( 1.053 -1.053 -6.387) 6.559 22.961 ( -0.642 0.642 -5.088) 5.169 26.089 ( 7.512 -7.512 -23.932) 26.184 ======================= Grid point 111 (80/256) ======================= q-point: ( 0.45 0.25 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 7.39e-05 2.01e-04 Number of triplets: 2110 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 9.589 ( 6.211 -6.211 26.865) 28.265 11.176 ( -8.482 8.482 44.112) 45.714 15.639 ( -10.238 10.238 40.161) 42.691 22.791 ( 3.002 -3.002 -8.004) 9.060 22.912 ( 0.170 -0.170 -4.523) 4.529 25.694 ( 5.562 -5.562 -17.444) 19.135 ======================= Grid point 112 (81/256) ======================= q-point: ( 0.50 0.25 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 7.39e-05 2.01e-04 Number of triplets: 2100 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 9.706 ( 8.399 -8.399 22.814) 25.721 11.786 ( 1.089 -1.089 46.914) 46.939 16.238 ( -11.445 11.445 19.291) 25.181 22.604 ( 3.811 -3.811 -9.885) 11.259 22.846 ( 1.315 -1.315 -4.063) 4.468 25.456 ( 2.357 -2.357 -7.805) 8.487 ======================= Grid point 113 (82/256) ======================= q-point: ( 0.55 0.25 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 7.39e-05 2.01e-04 Number of triplets: 2110 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 9.723 ( 11.028 -11.028 18.799) 24.426 12.199 ( 10.844 -10.844 49.156) 51.493 16.562 ( -7.718 7.718 -3.265) 11.393 22.432 ( 0.841 -0.841 -8.390) 8.473 22.760 ( 2.262 -2.262 -3.621) 4.831 25.400 ( -0.453 0.453 1.072) 1.249 ======================= Grid point 114 (83/256) ======================= q-point: (-0.40 0.25 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 7.39e-05 2.01e-04 Number of triplets: 2100 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 9.625 ( 14.245 -14.245 14.388) 24.756 12.422 ( 18.877 -18.877 49.397) 56.149 16.481 ( 1.598 -1.598 -23.578) 23.686 22.417 ( -5.790 5.790 -3.254) 8.811 22.666 ( 2.420 -2.420 -3.038) 4.577 25.478 ( -2.225 2.225 5.977) 6.755 ======================= Grid point 115 (84/256) ======================= q-point: (-0.35 0.25 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 7.39e-05 2.01e-04 Number of triplets: 2110 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 9.393 ( 18.012 -18.012 9.459) 27.172 12.465 ( 24.964 -24.964 45.165) 57.326 15.972 ( 12.588 -12.588 -34.192) 38.549 22.589 ( 1.417 -1.417 -2.189) 2.968 22.613 ( -11.749 11.749 0.933) 16.641 25.619 ( -3.520 3.520 6.502) 8.189 ======================= Grid point 116 (85/256) ======================= q-point: (-0.30 0.25 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 7.39e-05 2.01e-04 Number of triplets: 2100 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 9.013 ( 22.012 -22.012 4.360) 31.433 12.283 ( 29.830 -29.830 30.562) 52.093 15.199 ( 21.853 -21.853 -27.616) 41.446 22.560 ( -0.672 0.672 -1.097) 1.451 22.931 ( -13.557 13.557 1.781) 19.255 25.781 ( -5.412 5.412 3.885) 8.584 ======================= Grid point 117 (86/256) ======================= q-point: (-0.25 0.25 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 7.39e-05 2.01e-04 Number of triplets: 1165 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 8.489 ( 25.643 -25.643 0.000) 36.265 11.737 ( 34.088 -34.088 0.000) 48.208 14.434 ( 29.350 -29.350 0.000) 41.507 22.599 ( -3.283 3.283 0.000) 4.643 23.233 ( -11.053 11.053 0.000) 15.631 25.964 ( -8.856 8.856 0.000) 12.525 ======================= Grid point 128 (87/256) ======================= q-point: ( 0.30 0.30 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 7.39e-05 2.01e-04 Number of triplets: 641 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 9.115 ( 0.000 -0.000 37.721) 37.721 9.115 ( 0.000 -0.000 37.721) 37.721 13.897 ( 0.000 -0.000 83.478) 83.478 22.979 ( -0.000 0.000 -6.046) 6.046 22.979 ( -0.000 0.000 -6.046) 6.046 26.729 ( -0.000 0.000 -28.777) 28.777 ======================= Grid point 129 (88/256) ======================= q-point: ( 0.35 0.30 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 7.39e-05 2.01e-04 Number of triplets: 2100 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 9.501 ( 1.324 -1.324 32.089) 32.143 9.656 ( -11.725 11.725 32.840) 36.789 14.810 ( 1.283 -1.283 76.831) 76.853 22.918 ( -0.449 0.449 -5.663) 5.699 22.921 ( -0.690 0.690 -5.509) 5.595 26.349 ( 3.236 -3.236 -29.978) 30.326 ======================= Grid point 130 (89/256) ======================= q-point: ( 0.40 0.30 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 7.39e-05 2.01e-04 Number of triplets: 2112 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 9.792 ( 2.774 -2.774 26.909) 27.193 10.384 ( -19.906 19.906 29.395) 40.701 15.577 ( 3.826 -3.826 66.482) 66.702 22.860 ( 0.148 -0.148 -5.834) 5.838 22.882 ( -1.067 1.067 -4.813) 5.044 25.923 ( 4.089 -4.089 -28.215) 28.801 ======================= Grid point 131 (90/256) ======================= q-point: ( 0.45 0.30 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 7.39e-05 2.01e-04 Number of triplets: 2100 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 9.993 ( 4.291 -4.291 22.442) 23.247 11.205 ( -22.278 22.278 27.674) 41.934 16.151 ( 5.828 -5.828 52.707) 53.348 22.759 ( 2.213 -2.213 -7.661) 8.276 22.854 ( -0.796 0.796 -4.116) 4.267 25.554 ( 2.068 -2.068 -22.081) 22.274 ======================= Grid point 132 (91/256) ======================= q-point: ( 0.50 0.30 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 7.39e-05 2.01e-04 Number of triplets: 2112 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 10.110 ( 6.030 -6.030 18.443) 20.319 12.002 ( -18.666 18.666 27.882) 38.396 16.511 ( 6.985 -6.985 35.070) 36.435 22.579 ( 4.178 -4.178 -10.312) 11.885 22.819 ( 0.135 -0.135 -3.474) 3.480 25.349 ( -1.578 1.578 -12.312) 12.512 ======================= Grid point 133 (92/256) ======================= q-point: ( 0.55 0.30 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 7.39e-05 2.01e-04 Number of triplets: 2100 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 10.136 ( 8.224 -8.224 14.429) 18.533 12.671 ( -10.343 10.343 29.578) 32.997 16.619 ( 8.449 -8.449 13.764) 18.227 22.369 ( 2.875 -2.875 -9.769) 10.582 22.766 ( 1.386 -1.386 -2.834) 3.446 25.333 ( -4.281 4.281 -3.253) 6.873 ======================= Grid point 134 (93/256) ======================= q-point: (-0.40 0.30 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 7.39e-05 2.01e-04 Number of triplets: 2112 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 10.057 ( 11.046 -11.046 10.000) 18.549 13.134 ( 0.494 -0.494 30.528) 30.536 16.428 ( 11.426 -11.426 -6.901) 17.571 22.271 ( -2.451 2.451 -5.187) 6.238 22.693 ( 2.367 -2.367 -2.082) 3.942 25.439 ( -5.054 5.054 1.731) 7.354 ======================= Grid point 136 (94/256) ======================= q-point: (-0.35 0.30 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 7.39e-05 2.01e-04 Number of triplets: 2100 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 9.852 ( 14.509 -14.509 5.073) 21.136 13.318 ( 11.921 -11.921 24.187) 29.483 15.976 ( 14.958 -14.958 -15.761) 26.380 22.370 ( -8.893 8.893 -0.942) 12.612 22.617 ( 2.479 -2.479 -1.129) 3.683 25.579 ( -4.632 4.632 2.416) 6.983 ======================= Grid point 137 (95/256) ======================= q-point: (-0.30 0.30 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 7.39e-05 2.01e-04 Number of triplets: 1166 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 9.504 ( 18.362 -18.362 0.000) 25.967 13.076 ( 22.558 -22.558 0.000) 31.902 15.485 ( 17.741 -17.741 0.000) 25.090 22.563 ( 1.405 -1.405 0.000) 1.986 22.626 ( -13.093 13.093 0.000) 18.516 25.696 ( -4.274 4.274 0.000) 6.044 ======================= Grid point 150 (96/256) ======================= q-point: ( 0.35 0.35 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 7.39e-05 2.01e-04 Number of triplets: 635 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 9.854 ( 0.000 -0.000 26.759) 26.759 9.854 ( 0.000 -0.000 26.759) 26.759 15.702 ( 0.000 -0.000 73.426) 73.426 22.852 ( -0.000 0.000 -4.958) 4.958 22.852 ( -0.000 0.000 -4.958) 4.958 26.025 ( -0.000 0.000 -32.187) 32.187 ======================= Grid point 151 (97/256) ======================= q-point: ( 0.40 0.35 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 7.39e-05 2.01e-04 Number of triplets: 2100 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 10.117 ( 1.250 -1.250 21.739) 21.810 10.282 ( -12.847 12.847 21.969) 28.508 16.454 ( 4.612 -4.612 65.741) 66.064 22.800 ( 0.016 -0.016 -4.664) 4.664 22.808 ( -0.766 0.766 -4.217) 4.354 25.638 ( 1.218 -1.218 -31.415) 31.462 ======================= Grid point 152 (98/256) ======================= q-point: ( 0.45 0.35 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 7.39e-05 2.01e-04 Number of triplets: 2110 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 10.298 ( 2.421 -2.421 17.350) 17.684 10.925 ( -22.474 22.474 18.069) 36.561 16.979 ( 10.082 -10.082 54.644) 56.473 22.723 ( 1.742 -1.742 -6.140) 6.616 22.787 ( -1.124 1.124 -3.436) 3.786 25.292 ( -0.659 0.659 -25.824) 25.841 ======================= Grid point 153 (99/256) ======================= q-point: ( 0.50 0.35 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 7.39e-05 2.01e-04 Number of triplets: 2100 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 10.404 ( 3.745 -3.745 13.391) 14.400 11.692 ( -26.892 26.892 15.123) 40.928 17.234 ( 15.280 -15.280 40.080) 45.534 22.564 ( 4.409 -4.409 -9.015) 10.961 22.775 ( -0.785 0.785 -2.675) 2.896 25.112 ( -4.741 4.741 -15.681) 17.054 ======================= Grid point 154 (100/256) ======================= q-point: ( 0.55 0.35 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 7.39e-05 2.01e-04 Number of triplets: 2110 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 10.430 ( 5.514 -5.514 9.386) 12.203 12.466 ( -25.731 25.731 12.935) 38.620 17.189 ( 19.884 -19.884 22.350) 35.921 22.347 ( 4.602 -4.602 -8.794) 10.941 22.757 ( 0.209 -0.209 -1.895) 1.918 25.138 ( -7.735 7.735 -6.001) 12.477 ======================= Grid point 155 (101/256) ======================= q-point: ( 0.60 0.35 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 7.39e-05 2.01e-04 Number of triplets: 2100 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 10.360 ( 7.920 -7.920 4.942) 12.242 13.126 ( -19.218 19.218 9.928) 28.934 16.847 ( 23.077 -23.077 5.423) 33.083 22.198 ( 1.113 -1.113 -4.280) 4.560 22.721 ( 1.476 -1.476 -1.021) 2.324 25.291 ( -8.107 8.107 -0.761) 11.490 ======================= Grid point 156 (102/256) ======================= q-point: (-0.35 0.35 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 7.39e-05 2.01e-04 Number of triplets: 1165 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 10.173 ( 10.981 -10.981 0.000) 15.529 13.504 ( -6.583 6.583 0.000) 9.310 16.331 ( 21.968 -21.968 0.000) 31.067 22.209 ( -4.120 4.120 0.000) 5.827 22.669 ( 2.422 -2.422 0.000) 3.425 25.461 ( -6.640 6.640 0.000) 9.391 ======================= Grid point 171 (103/256) ======================= q-point: ( 0.40 0.40 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 7.39e-05 2.01e-04 Number of triplets: 641 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 10.351 ( 0.000 -0.000 16.777) 16.777 10.351 ( 0.000 -0.000 16.777) 16.777 17.234 ( 0.000 -0.000 59.224) 59.224 22.755 ( -0.000 0.000 -3.435) 3.435 22.755 ( -0.000 0.000 -3.435) 3.435 25.281 ( -0.000 0.000 -31.710) 31.710 ======================= Grid point 172 (104/256) ======================= q-point: ( 0.45 0.40 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 7.39e-05 2.01e-04 Number of triplets: 2100 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 10.506 ( 0.960 -0.960 12.396) 12.471 10.674 ( -13.383 13.383 12.390) 22.621 17.780 ( 6.798 -6.798 48.369) 49.315 22.704 ( 1.457 -1.457 -3.671) 4.210 22.730 ( -0.769 0.769 -2.603) 2.821 24.954 ( -1.799 1.799 -26.781) 26.901 ======================= Grid point 173 (105/256) ======================= q-point: ( 0.50 0.40 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 7.39e-05 2.01e-04 Number of triplets: 2112 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 10.593 ( 1.920 -1.920 8.442) 8.868 11.227 ( -23.669 23.669 8.475) 34.529 18.014 ( 14.008 -14.008 33.581) 38.989 22.582 ( 4.570 -4.570 -5.732) 8.639 22.727 ( -1.093 1.093 -1.777) 2.355 24.794 ( -6.305 6.305 -16.146) 18.445 ======================= Grid point 174 (106/256) ======================= q-point: ( 0.55 0.40 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 7.39e-05 2.01e-04 Number of triplets: 2100 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 10.608 ( 3.272 -3.272 4.444) 6.416 11.916 ( -28.899 28.899 4.749) 41.144 17.901 ( 20.570 -20.570 15.933) 33.168 22.388 ( 6.004 -6.004 -4.931) 9.820 22.734 ( -0.731 0.731 -0.927) 1.388 24.863 ( -9.770 9.770 -5.568) 14.897 ======================= Grid point 175 (107/256) ======================= q-point: (-0.40 -0.60 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 7.39e-05 2.01e-04 Number of triplets: 1166 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 10.538 ( 5.266 -5.266 0.000) 7.448 12.612 ( -28.102 28.102 0.000) 39.742 17.459 ( 24.831 -24.831 0.000) 35.116 22.235 ( 4.328 -4.328 0.000) 6.121 22.735 ( 0.253 -0.253 0.000) 0.357 25.070 ( -10.099 10.099 0.000) 14.283 ======================= Grid point 194 (108/256) ======================= q-point: ( 0.45 0.45 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 7.39e-05 2.01e-04 Number of triplets: 635 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 10.633 ( 0.000 -0.000 7.984) 7.984 10.633 ( 0.000 -0.000 7.984) 7.984 18.351 ( 0.000 -0.000 36.089) 36.089 22.695 ( -0.000 0.000 -1.733) 1.733 22.695 ( -0.000 0.000 -1.733) 1.733 24.638 ( -0.000 0.000 -22.344) 22.344 ======================= Grid point 195 (109/256) ======================= q-point: ( 0.50 0.45 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 7.39e-05 2.01e-04 Number of triplets: 2100 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 10.693 ( 0.728 -0.728 4.003) 4.133 10.860 ( -13.583 13.583 3.974) 19.617 18.580 ( 7.969 -7.969 19.095) 22.173 22.637 ( 3.614 -3.614 -1.792) 5.416 22.690 ( -0.748 0.748 -0.874) 1.372 24.494 ( -5.010 5.010 -11.306) 13.343 ======================= Grid point 196 (110/256) ======================= q-point: (-0.45 -0.55 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 7.39e-05 2.01e-04 Number of triplets: 1165 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 10.689 ( 1.697 -1.697 0.000) 2.400 11.323 ( -24.002 24.002 0.000) 33.944 18.419 ( 15.473 -15.473 0.000) 21.882 22.505 ( 6.203 -6.203 0.000) 8.772 22.706 ( -1.068 1.068 0.000) 1.511 24.602 ( -9.172 9.172 0.000) 12.971 ======================= Grid point 218 (111/256) ======================= q-point: (-0.50 -0.50 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 7.39e-05 2.01e-04 Number of triplets: 366 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 10.723 ( 0.000 0.000 0.000) 0.000 10.723 ( 0.000 0.000 0.000) 0.000 18.785 ( -0.000 0.000 -0.000) 0.000 22.676 ( 0.000 -0.000 0.000) 0.000 22.676 ( 0.000 -0.000 0.000) 0.000 24.361 ( 0.000 -0.000 0.000) 0.000 ======================= Grid point 458 (112/256) ======================= q-point: ( 0.15 0.10 0.05) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 7.39e-05 2.01e-04 Number of triplets: 2100 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 3.506 ( 0.000 -0.439 72.739) 72.740 4.246 ( 0.000 42.122 67.910) 79.913 5.890 ( 0.000 61.059 89.940) 108.708 23.506 ( -0.000 0.004 -2.863) 2.863 23.508 ( -0.000 -0.441 -4.071) 4.094 28.330 ( -0.000 -8.281 -9.270) 12.430 ======================= Grid point 459 (113/256) ======================= q-point: ( 0.20 0.10 0.05) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 7.39e-05 2.01e-04 Number of triplets: 4000 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 4.413 ( -13.135 4.961 64.331) 65.845 5.386 ( 17.727 44.923 62.637) 79.093 7.791 ( -35.602 59.712 79.069) 105.285 23.437 ( 0.383 -2.217 -5.173) 5.641 23.474 ( 1.057 0.653 -2.633) 2.912 28.070 ( 3.534 -11.646 -12.488) 17.438 ======================= Grid point 460 (114/256) ======================= q-point: ( 0.25 0.10 0.05) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 7.39e-05 2.01e-04 Number of triplets: 4000 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 5.343 ( -16.477 5.587 56.166) 58.799 6.322 ( 24.887 41.935 56.611) 74.717 9.803 ( -49.410 56.896 67.952) 101.469 23.330 ( 0.240 -4.618 -5.923) 7.514 23.431 ( 3.631 1.335 -2.373) 4.538 27.700 ( 6.492 -14.341 -15.703) 22.236 ======================= Grid point 461 (115/256) ======================= q-point: ( 0.30 0.10 0.05) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 7.39e-05 2.01e-04 Number of triplets: 4000 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 6.181 ( -14.346 4.042 48.771) 50.997 7.076 ( 28.495 36.073 50.098) 67.993 11.756 ( -54.016 53.447 57.853) 95.505 23.194 ( -0.070 -6.637 -6.094) 9.011 23.364 ( 6.311 1.568 -2.350) 6.915 27.236 ( 9.458 -16.416 -18.267) 26.318 ======================= Grid point 462 (116/256) ======================= q-point: ( 0.35 0.10 0.05) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 7.39e-05 2.01e-04 Number of triplets: 4000 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 6.873 ( -9.308 1.924 41.893) 42.958 7.648 ( 30.890 29.023 44.251) 61.275 13.577 ( -54.155 49.077 48.169) 87.530 23.047 ( -0.520 -7.460 -5.637) 9.365 23.268 ( 8.123 1.013 -2.639) 8.600 26.695 ( 12.670 -17.715 -19.477) 29.218 ======================= Grid point 463 (117/256) ======================= q-point: ( 0.40 0.10 0.05) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 7.39e-05 2.01e-04 Number of triplets: 4000 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 7.398 ( -2.964 0.176 35.316) 35.440 8.055 ( 32.573 21.655 39.817) 55.816 15.209 ( -51.032 43.102 37.950) 76.826 22.913 ( -0.989 -6.683 -4.680) 8.218 23.142 ( 8.315 -0.431 -3.289) 8.952 26.106 ( 15.762 -17.715 -18.415) 30.023 ======================= Grid point 464 (118/256) ======================= q-point: ( 0.45 0.10 0.05) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 7.39e-05 2.01e-04 Number of triplets: 4000 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 7.758 ( 3.693 -0.703 28.923) 29.167 8.320 ( 33.694 14.336 37.016) 52.067 16.573 ( -44.077 34.157 25.684) 61.393 22.814 ( -1.255 -4.326 -3.687) 5.821 22.996 ( 6.402 -2.519 -4.102) 8.009 25.533 ( 17.422 -15.314 -13.752) 26.966 ======================= Grid point 465 (119/256) ======================= q-point: ( 0.50 0.10 0.05) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 7.39e-05 2.01e-04 Number of triplets: 4000 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 7.965 ( 10.191 -0.648 22.662) 24.857 8.467 ( 34.389 7.133 35.563) 49.982 17.534 ( -31.316 20.019 9.226) 38.296 22.759 ( -1.336 -0.816 -3.404) 3.746 22.857 ( 2.435 -4.010 -3.756) 6.010 25.087 ( 15.171 -9.243 -4.505) 18.327 ======================= Grid point 466 (120/256) ======================= q-point: (-0.45 0.10 0.05) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 7.39e-05 2.01e-04 Number of triplets: 2010 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 8.032 ( 16.466 0.000 16.466) 23.286 8.514 ( 34.880 -0.000 34.880) 49.328 17.894 ( -11.762 0.000 -11.762) 16.634 22.745 ( -2.906 -0.000 -2.906) 4.110 22.792 ( -1.071 0.000 -1.071) 1.514 24.914 ( 7.019 0.000 7.019) 9.926 ======================= Grid point 480 (121/256) ======================= q-point: ( 0.20 0.15 0.05) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 7.39e-05 2.01e-04 Number of triplets: 2110 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 5.186 ( 0.000 -10.612 71.683) 72.465 5.780 ( 0.000 32.202 64.740) 72.306 7.969 ( 0.000 42.439 90.697) 100.135 23.392 ( -0.000 -1.159 -5.833) 5.947 23.424 ( -0.000 1.813 -4.266) 4.635 28.068 ( -0.000 -9.668 -13.663) 16.737 ======================= Grid point 481 (122/256) ======================= q-point: ( 0.25 0.15 0.05) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 7.39e-05 2.01e-04 Number of triplets: 4000 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 5.939 ( -9.456 -7.935 66.426) 67.563 6.794 ( 15.752 36.238 59.284) 71.245 9.606 ( -26.398 43.868 78.788) 93.962 23.299 ( -0.603 -3.189 -6.597) 7.352 23.398 ( 1.624 3.175 -4.076) 5.416 27.738 ( 4.039 -13.296 -16.431) 21.520 ======================= Grid point 482 (123/256) ======================= q-point: ( 0.30 0.15 0.05) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 7.39e-05 2.01e-04 Number of triplets: 4000 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 6.700 ( -10.907 -7.240 59.653) 61.072 7.615 ( 25.191 33.249 55.598) 69.507 11.332 ( -40.577 44.361 65.112) 88.623 23.183 ( -1.326 -5.567 -6.585) 8.724 23.359 ( 4.376 3.852 -3.998) 7.069 27.304 ( 7.258 -15.511 -18.780) 25.416 ======================= Grid point 483 (124/256) ======================= q-point: ( 0.35 0.15 0.05) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 7.39e-05 2.01e-04 Number of triplets: 4000 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 7.366 ( -7.065 -6.920 51.806) 52.741 8.261 ( 29.987 25.979 53.285) 66.433 13.017 ( -46.904 43.837 51.879) 82.541 23.055 ( -1.750 -7.298 -5.824) 9.500 23.290 ( 6.819 3.414 -4.228) 8.720 26.796 ( 10.128 -16.451 -19.839) 27.691 ======================= Grid point 484 (125/256) ======================= q-point: ( 0.40 0.15 0.05) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 7.39e-05 2.01e-04 Number of triplets: 4000 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 7.882 ( -0.376 -5.965 43.449) 43.859 8.752 ( 32.162 16.552 52.261) 63.557 14.579 ( -48.173 41.520 39.024) 74.615 22.928 ( -1.665 -7.499 -4.679) 8.994 23.182 ( 7.775 1.569 -4.887) 9.317 26.254 ( 12.810 -16.093 -18.550) 27.698 ======================= Grid point 485 (126/256) ======================= q-point: ( 0.45 0.15 0.05) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 7.39e-05 2.01e-04 Number of triplets: 4000 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 8.235 ( 7.040 -4.641 35.612) 36.596 9.107 ( 33.231 6.933 51.784) 61.919 15.939 ( -44.979 36.264 25.459) 63.137 22.817 ( -0.915 -5.791 -4.001) 7.098 23.038 ( 6.504 -1.448 -5.664) 8.745 25.731 ( 14.628 -14.028 -13.715) 24.472 ======================= Grid point 486 (127/256) ======================= q-point: ( 0.50 0.15 0.05) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 7.39e-05 2.01e-04 Number of triplets: 4000 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 8.436 ( 13.872 -3.714 28.948) 32.314 9.341 ( 34.151 -1.451 51.106) 61.484 16.978 ( -36.219 26.221 9.353) 45.682 22.723 ( 0.098 -2.525 -4.842) 5.461 22.886 ( 3.044 -3.980 -4.988) 7.070 25.316 ( 13.862 -9.744 -4.842) 17.622 ======================= Grid point 487 (128/256) ======================= q-point: ( 0.55 0.15 0.05) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 7.39e-05 2.01e-04 Number of triplets: 4000 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 8.500 ( 19.883 -3.541 23.220) 30.774 9.467 ( 35.199 -8.307 50.072) 61.767 17.518 ( -20.358 9.808 -10.499) 24.917 22.663 ( -2.322 0.756 -4.405) 5.037 22.781 ( 0.578 -2.416 -2.949) 3.856 25.109 ( 8.924 -3.622 5.758) 11.221 ======================= Grid point 488 (129/256) ======================= q-point: (-0.40 0.15 0.05) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 7.39e-05 2.01e-04 Number of triplets: 4000 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 8.432 ( 25.435 -4.064 17.743) 31.277 9.494 ( 36.400 -14.190 48.842) 62.545 17.398 ( -0.189 -9.647 -30.401) 31.896 22.695 ( -4.218 0.374 -1.778) 4.593 22.772 ( -3.157 5.012 0.022) 5.923 25.164 ( 0.627 3.160 13.415) 13.797 ======================= Grid point 489 (130/256) ======================= q-point: (-0.35 0.15 0.05) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 7.39e-05 2.01e-04 Number of triplets: 4000 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 8.227 ( 30.930 -5.132 11.983) 33.565 9.426 ( 37.927 -19.886 47.460) 63.924 16.654 ( 17.610 -25.180 -44.083) 53.735 22.715 ( -2.324 2.883 -2.446) 4.438 22.953 ( -7.640 6.095 5.665) 11.296 25.453 ( -8.114 9.529 15.595) 19.996 ======================= Grid point 490 (131/256) ======================= q-point: (-0.30 0.15 0.05) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 7.39e-05 2.01e-04 Number of triplets: 4000 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 7.876 ( 36.559 -6.630 5.905) 37.621 9.251 ( 40.140 -25.995 45.616) 66.089 15.470 ( 31.259 -35.247 -50.704) 69.212 22.773 ( -3.827 5.696 -2.071) 7.168 23.170 ( -6.199 3.062 8.117) 10.662 25.895 ( -14.637 14.378 13.506) 24.563 ======================= Grid point 491 (132/256) ======================= q-point: (-0.25 0.15 0.05) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 7.39e-05 2.01e-04 Number of triplets: 4000 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 7.371 ( 42.303 -8.402 0.120) 43.129 8.944 ( 43.350 -32.708 42.455) 68.931 14.010 ( 42.512 -41.754 -51.612) 78.832 22.884 ( -5.712 7.254 -1.335) 9.329 23.338 ( -3.893 -0.243 7.988) 8.890 26.403 ( -18.043 17.184 9.772) 26.764 ======================= Grid point 492 (133/256) ======================= q-point: (-0.20 0.15 0.05) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 7.39e-05 2.01e-04 Number of triplets: 4000 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 6.721 ( 48.084 -10.107 -4.115) 49.306 8.464 ( 47.479 -39.616 36.157) 71.631 12.386 ( 53.035 -46.416 -46.254) 84.301 23.032 ( -7.047 7.354 -0.589) 10.203 23.436 ( -2.259 -2.401 5.833) 6.701 26.911 ( -18.781 18.118 6.137) 26.807 ======================= Grid point 493 (134/256) ======================= q-point: (-0.15 0.15 0.05) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 7.39e-05 2.01e-04 Number of triplets: 4000 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 5.958 ( 53.868 -11.063 -4.958) 55.215 7.752 ( 51.982 -45.424 23.044) 72.777 10.707 ( 63.666 -50.534 -30.739) 86.901 23.191 ( -7.389 6.171 -0.097) 9.627 23.474 ( -1.622 -3.064 2.707) 4.398 27.379 ( -17.624 17.429 3.024) 24.970 ======================= Grid point 494 (135/256) ======================= q-point: (-0.10 0.15 0.05) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 7.39e-05 2.01e-04 Number of triplets: 2100 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 5.148 ( 59.551 -9.998 -0.000) 60.384 6.730 ( 56.806 -47.786 -0.000) 74.232 9.122 ( 73.481 -55.290 -0.000) 91.959 23.332 ( -6.689 4.259 0.000) 7.930 23.475 ( -1.859 -2.380 0.000) 3.020 27.775 ( -15.301 15.232 0.000) 21.590 ======================= Grid point 501 (136/256) ======================= q-point: ( 0.25 0.20 0.05) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 7.39e-05 2.01e-04 Number of triplets: 2100 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 6.742 ( 0.000 -9.075 63.336) 63.983 7.182 ( 0.000 25.973 56.962) 62.604 10.032 ( 0.000 25.820 88.776) 92.454 23.247 ( -0.000 -2.114 -6.621) 6.951 23.312 ( -0.000 3.405 -5.479) 6.451 27.701 ( -0.000 -10.056 -18.414) 20.981 ======================= Grid point 502 (137/256) ======================= q-point: ( 0.30 0.20 0.05) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 7.39e-05 2.01e-04 Number of triplets: 4000 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 7.388 ( -5.327 -7.960 58.849) 59.624 8.078 ( 8.876 29.759 52.251) 60.783 11.394 ( -16.919 27.525 76.965) 83.471 23.144 ( -1.440 -3.957 -6.720) 7.930 23.288 ( 1.924 4.944 -5.445) 7.602 27.315 ( 4.276 -13.387 -20.455) 24.818 ======================= Grid point 503 (138/256) ======================= q-point: ( 0.35 0.20 0.05) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 7.39e-05 2.01e-04 Number of triplets: 4000 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 7.992 ( -2.510 -6.349 51.608) 52.058 8.857 ( 14.580 24.902 52.268) 59.704 12.788 ( -28.881 29.723 61.903) 74.496 23.037 ( -2.449 -5.744 -5.970) 8.639 23.247 ( 4.361 5.082 -5.668) 8.773 26.843 ( 7.445 -14.719 -21.317) 26.954 ======================= Grid point 504 (139/256) ======================= q-point: ( 0.40 0.20 0.05) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 7.39e-05 2.01e-04 Number of triplets: 4000 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 8.468 ( 4.039 -4.201 43.330) 43.720 9.509 ( 18.603 14.763 54.611) 59.552 14.136 ( -36.082 31.597 45.909) 66.393 22.932 ( -2.435 -6.667 -4.782) 8.559 23.169 ( 5.990 3.374 -6.284) 9.314 26.337 ( 9.704 -14.108 -19.952) 26.292 ======================= Grid point 505 (140/256) ======================= q-point: ( 0.45 0.20 0.05) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 7.39e-05 2.01e-04 Number of triplets: 4000 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 8.798 ( 10.682 -2.710 36.004) 37.653 10.017 ( 22.623 3.815 56.517) 60.996 15.366 ( -38.437 31.216 29.730) 57.755 22.828 ( -0.903 -6.047 -4.314) 7.483 23.044 ( 5.509 -0.033 -6.927) 8.851 25.862 ( 10.961 -11.726 -15.193) 22.101 ======================= Grid point 506 (141/256) ======================= q-point: ( 0.50 0.20 0.05) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 7.39e-05 2.01e-04 Number of triplets: 4000 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 8.992 ( 16.339 -2.409 30.126) 34.356 10.375 ( 26.664 -5.520 57.010) 63.179 16.374 ( -35.053 26.427 12.570) 45.663 22.707 ( 1.546 -3.957 -6.247) 7.555 22.900 ( 2.719 -3.291 -5.633) 7.069 25.495 ( 10.429 -7.981 -6.789) 14.783 ======================= Grid point 507 (142/256) ======================= q-point: ( 0.55 0.20 0.05) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 7.39e-05 2.01e-04 Number of triplets: 4000 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 9.061 ( 21.302 -3.163 25.146) 33.107 10.592 ( 30.146 -12.780 56.348) 65.170 17.003 ( -24.455 15.279 -6.860) 29.640 22.584 ( -0.372 -0.968 -6.726) 6.806 22.788 ( 1.503 -3.019 -3.516) 4.872 25.301 ( 7.334 -3.786 2.954) 8.766 ======================= Grid point 508 (143/256) ======================= q-point: (-0.40 0.20 0.05) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 7.39e-05 2.01e-04 Number of triplets: 4000 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 9.006 ( 26.105 -4.686 20.306) 33.403 10.689 ( 32.778 -18.486 54.992) 66.636 17.079 ( -7.474 -1.089 -26.811) 27.855 22.585 ( -6.681 3.292 -2.135) 7.748 22.716 ( 1.530 0.442 -2.695) 3.130 25.304 ( 2.172 0.205 10.121) 10.353 ======================= Grid point 509 (144/256) ======================= q-point: (-0.35 0.20 0.05) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 7.39e-05 2.01e-04 Number of triplets: 4000 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 8.816 ( 31.092 -6.702 15.097) 35.207 10.681 ( 34.729 -23.539 52.994) 67.590 16.558 ( 10.209 -16.503 -41.353) 45.680 22.643 ( -1.232 1.095 -2.587) 3.068 22.813 ( -9.420 9.101 3.243) 13.494 25.473 ( -3.804 4.287 12.543) 13.790 ======================= Grid point 510 (145/256) ======================= q-point: (-0.30 0.20 0.05) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 7.39e-05 2.01e-04 Number of triplets: 4000 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 8.482 ( 36.296 -8.938 9.510) 38.571 10.563 ( 36.478 -28.795 49.553) 67.936 15.582 ( 24.730 -27.118 -47.392) 59.941 22.657 ( -1.935 3.925 -2.295) 4.941 23.094 ( -10.641 7.823 5.968) 14.492 25.763 ( -9.617 8.842 10.778) 16.936 ======================= Grid point 511 (146/256) ======================= q-point: (-0.25 0.20 0.05) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 7.39e-05 2.01e-04 Number of triplets: 4000 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 7.998 ( 41.473 -11.075 4.183) 43.130 10.302 ( 38.583 -34.712 42.358) 66.991 14.340 ( 36.699 -33.763 -44.429) 66.788 22.730 ( -4.333 6.174 -1.441) 7.680 23.337 ( -7.726 3.578 5.732) 10.264 26.133 ( -14.417 13.432 6.978) 20.903 ======================= Grid point 512 (147/256) ======================= q-point: (-0.20 0.20 0.05) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 7.39e-05 2.01e-04 Number of triplets: 4000 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 7.381 ( 46.277 -12.662 0.411) 47.980 9.817 ( 41.487 -40.836 26.739) 64.061 13.004 ( 47.452 -38.445 -29.462) 67.807 22.860 ( -6.502 7.331 -0.567) 9.815 23.475 ( -4.357 -0.634 3.353) 5.534 26.551 ( -17.428 16.927 3.167) 24.500 ======================= Grid point 513 (148/256) ======================= q-point: (-0.15 0.20 0.05) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 7.39e-05 2.01e-04 Number of triplets: 2100 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 6.675 ( 50.460 -13.013 -0.000) 52.111 8.983 ( 45.862 -45.105 -0.000) 64.326 11.755 ( 56.875 -43.609 -0.000) 71.670 23.025 ( -7.624 7.247 0.000) 10.519 23.507 ( -2.188 -2.996 0.000) 3.710 26.980 ( -18.393 18.370 0.000) 25.995 ======================= Grid point 522 (149/256) ======================= q-point: ( 0.30 0.25 0.05) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 7.39e-05 2.01e-04 Number of triplets: 2110 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 8.071 ( 0.000 -4.027 52.245) 52.400 8.378 ( 0.000 21.673 47.066) 51.816 12.027 ( 0.000 12.051 84.861) 85.712 23.095 ( -0.000 -2.532 -6.500) 6.976 23.176 ( -0.000 4.290 -6.239) 7.572 27.223 ( -0.000 -9.396 -23.220) 25.049 ======================= Grid point 523 (150/256) ======================= q-point: ( 0.35 0.25 0.05) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 7.39e-05 2.01e-04 Number of triplets: 4000 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 8.607 ( 1.547 -2.252 46.990) 47.069 9.178 ( -2.251 25.108 43.380) 50.173 13.128 ( -8.337 11.928 73.948) 75.367 22.998 ( -1.802 -3.792 -5.830) 7.184 23.151 ( 1.799 5.367 -6.442) 8.575 26.802 ( 3.958 -11.717 -24.197) 27.175 ======================= Grid point 524 (151/256) ======================= q-point: ( 0.40 0.25 0.05) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 7.39e-05 2.01e-04 Number of triplets: 4000 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 9.040 ( 7.464 -0.140 39.685) 40.382 9.981 ( -2.441 20.648 44.804) 49.394 14.175 ( -15.560 13.317 59.072) 62.522 22.915 ( -2.462 -4.703 -4.687) 7.081 23.101 ( 3.473 4.348 -7.061) 8.990 26.332 ( 6.371 -11.499 -22.965) 26.461 ======================= Grid point 525 (152/256) ======================= q-point: ( 0.45 0.25 0.05) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 7.39e-05 2.01e-04 Number of triplets: 4000 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 9.344 ( 12.755 0.830 33.192) 35.568 10.703 ( 2.623 11.499 48.065) 49.491 15.135 ( -21.505 15.756 41.449) 49.282 22.831 ( -0.891 -4.857 -4.476) 6.665 23.006 ( 3.575 1.173 -7.589) 8.470 25.894 ( 7.141 -8.885 -18.378) 21.626 ======================= Grid point 526 (153/256) ======================= q-point: ( 0.50 0.25 0.05) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 7.39e-05 2.01e-04 Number of triplets: 4000 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 9.532 ( 17.024 0.570 27.957) 32.737 11.269 ( 10.573 0.815 51.107) 52.195 15.956 ( -24.184 16.562 22.043) 36.675 22.700 ( 2.566 -4.423 -7.796) 9.324 22.892 ( 1.495 -2.078 -5.385) 5.962 25.569 ( 6.208 -4.962 -10.254) 12.973 ======================= Grid point 527 (154/256) ======================= q-point: ( 0.55 0.25 0.05) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 7.39e-05 2.01e-04 Number of triplets: 4000 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 9.609 ( 20.890 -0.650 23.418) 31.388 11.651 ( 18.383 -9.009 52.868) 56.693 16.527 ( -20.717 12.392 1.169) 24.169 22.522 ( 1.365 -3.044 -9.230) 9.814 22.801 ( 1.807 -2.410 -3.221) 4.410 25.411 ( 3.782 -1.519 -0.990) 4.194 ======================= Grid point 528 (155/256) ======================= q-point: (-0.40 0.25 0.05) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 7.39e-05 2.01e-04 Number of triplets: 4000 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 9.571 ( 24.902 -2.641 18.902) 31.375 11.862 ( 24.386 -16.973 52.983) 60.745 16.689 ( -9.863 2.148 -19.649) 22.090 22.444 ( -4.907 1.936 -5.075) 7.320 22.718 ( 3.149 -0.994 -2.639) 4.227 25.413 ( 0.604 0.624 5.838) 5.902 ======================= Grid point 530 (156/256) ======================= q-point: (-0.35 0.25 0.05) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 7.39e-05 2.01e-04 Number of triplets: 4000 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 9.405 ( 29.345 -5.210 13.981) 32.920 11.924 ( 28.323 -23.406 50.906) 62.781 16.349 ( 4.943 -10.211 -34.963) 36.758 22.557 ( -9.249 4.553 -0.758) 10.337 22.668 ( 0.694 4.288 -1.237) 4.517 25.526 ( -2.667 2.184 8.440) 9.116 ======================= Grid point 531 (157/256) ======================= q-point: (-0.30 0.25 0.05) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 7.39e-05 2.01e-04 Number of triplets: 4000 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 9.095 ( 34.171 -8.057 8.675) 36.165 11.835 ( 30.756 -29.228 44.529) 61.506 15.597 ( 18.927 -19.796 -39.142) 47.773 22.590 ( 0.026 1.880 -1.806) 2.607 22.892 ( -13.153 11.400 2.977) 17.659 25.706 ( -6.060 4.404 7.199) 10.390 ======================= Grid point 532 (158/256) ======================= q-point: (-0.25 0.25 0.05) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 7.39e-05 2.01e-04 Number of triplets: 4000 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 8.637 ( 38.985 -10.717 3.600) 40.591 11.535 ( 32.709 -34.964 28.721) 55.832 14.643 ( 30.803 -25.984 -28.027) 49.087 22.619 ( -1.915 4.335 -0.920) 4.827 23.197 ( -12.346 8.829 2.539) 15.389 25.931 ( -9.972 8.179 3.756) 13.433 ======================= Grid point 533 (159/256) ======================= q-point: (-0.20 0.25 0.05) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 7.39e-05 2.01e-04 Number of triplets: 2100 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 8.049 ( 43.186 -12.533 -0.000) 44.968 10.889 ( 35.877 -39.455 0.000) 53.328 13.731 ( 40.443 -31.339 -0.000) 51.164 22.713 ( -4.571 6.297 -0.000) 7.781 23.406 ( -8.349 3.777 0.000) 9.163 26.213 ( -14.169 13.036 0.000) 19.253 ======================= Grid point 544 (160/256) ======================= q-point: ( 0.35 0.30 0.05) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 7.39e-05 2.01e-04 Number of triplets: 2100 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 9.132 ( 0.000 1.154 40.179) 40.196 9.336 ( 0.000 18.748 36.502) 41.035 13.910 ( 0.000 1.518 78.891) 78.905 22.955 ( -0.000 -2.091 -5.613) 5.990 23.030 ( -0.000 4.135 -6.394) 7.615 26.639 ( -0.000 -7.560 -27.533) 28.552 ======================= Grid point 545 (161/256) ======================= q-point: ( 0.40 0.30 0.05) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 7.39e-05 2.01e-04 Number of triplets: 4000 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 9.539 ( 8.428 3.580 34.399) 35.597 10.059 ( -12.925 23.079 33.325) 42.548 14.772 ( -1.685 -1.289 68.889) 68.922 22.880 ( -1.483 -2.558 -4.460) 5.351 22.996 ( 1.229 4.097 -6.960) 8.169 26.213 ( 2.911 -8.108 -26.839) 28.187 ======================= Grid point 546 (162/256) ======================= q-point: ( 0.45 0.30 0.05) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 7.39e-05 2.01e-04 Number of triplets: 4000 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 9.820 ( 13.171 4.371 28.534) 31.730 10.880 ( -16.062 22.490 33.130) 43.144 15.490 ( -3.292 -2.698 55.128) 55.292 22.816 ( -0.490 -2.911 -4.506) 5.387 22.931 ( 1.386 1.719 -7.309) 7.635 25.804 ( 3.639 -5.681 -22.628) 23.613 ======================= Grid point 547 (163/256) ======================= q-point: ( 0.50 0.30 0.05) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 7.39e-05 2.01e-04 Number of triplets: 4000 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 9.996 ( 16.403 3.895 23.723) 29.103 11.662 ( -11.665 16.712 34.806) 40.334 16.043 ( -5.294 -2.597 37.503) 37.964 22.684 ( 2.934 -4.283 -9.197) 10.561 22.860 ( 0.098 -0.518 -4.213) 4.246 25.511 ( 2.224 -1.406 -14.590) 14.826 ======================= Grid point 548 (164/256) ======================= q-point: ( 0.55 0.30 0.05) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 7.39e-05 2.01e-04 Number of triplets: 4000 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 10.077 ( 19.346 2.582 19.426) 27.538 12.301 ( -2.652 6.955 37.751) 38.478 16.392 ( -6.040 -2.800 16.197) 17.512 22.472 ( 2.331 -4.847 -11.061) 12.299 22.807 ( 1.666 -0.822 -2.474) 3.094 25.392 ( -0.277 2.060 -5.326) 5.717 ======================= Grid point 549 (165/256) ======================= q-point: ( 0.60 0.30 0.05) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 7.39e-05 2.01e-04 Number of triplets: 4000 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 10.053 ( 22.586 0.530 15.037) 27.139 12.737 ( 7.558 -4.317 40.258) 41.188 16.457 ( -2.664 -5.731 -6.291) 8.917 22.321 ( -2.546 -0.954 -7.586) 8.059 22.742 ( 3.810 -0.536 -1.967) 4.321 25.423 ( -2.514 3.300 1.437) 4.390 ======================= Grid point 550 (166/256) ======================= q-point: (-0.35 0.30 0.05) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 7.39e-05 2.01e-04 Number of triplets: 4000 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 9.909 ( 26.389 -2.187 10.203) 28.378 12.946 ( 16.251 -15.113 39.016) 44.886 16.173 ( 5.250 -11.015 -22.661) 25.737 22.359 ( -9.506 5.171 -2.353) 11.074 22.670 ( 4.783 0.522 -1.498) 5.039 25.534 ( -3.967 3.104 4.128) 6.513 ======================= Grid point 551 (167/256) ======================= q-point: (-0.30 0.30 0.05) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 7.39e-05 2.01e-04 Number of triplets: 4000 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 9.626 ( 30.714 -5.344 4.993) 31.572 12.888 ( 22.533 -24.755 27.562) 43.361 15.623 ( 14.890 -15.742 -22.497) 31.235 22.541 ( -7.130 3.376 -0.486) 7.904 22.658 ( -3.514 8.364 0.054) 9.072 25.664 ( -5.035 2.954 3.185) 6.650 ======================= Grid point 552 (168/256) ======================= q-point: (-0.25 0.30 0.05) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 7.39e-05 2.01e-04 Number of triplets: 2100 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 9.197 ( 35.153 -8.454 -0.000) 36.156 12.443 ( 27.377 -32.043 0.000) 42.146 15.050 ( 23.790 -19.830 -0.000) 30.971 22.568 ( 0.322 2.123 -0.000) 2.147 22.929 ( -14.384 12.211 0.000) 18.869 25.790 ( -6.714 4.335 0.000) 7.992 ======================= Grid point 565 (169/256) ======================= q-point: ( 0.40 0.35 0.05) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 7.39e-05 2.01e-04 Number of triplets: 2110 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 9.916 ( 0.000 5.065 28.311) 28.761 10.055 ( 0.000 17.153 26.241) 31.350 15.627 ( 0.000 -6.101 70.258) 70.522 22.841 ( -0.000 -0.966 -4.308) 4.415 22.887 ( -0.000 2.731 -5.988) 6.581 25.972 ( -0.000 -4.363 -30.181) 30.494 ======================= Grid point 566 (170/256) ======================= q-point: ( 0.45 0.35 0.05) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 7.39e-05 2.01e-04 Number of triplets: 4000 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 10.195 ( 12.065 7.199 23.056) 27.000 10.703 ( -19.182 23.354 22.838) 37.880 16.261 ( 2.874 -11.372 60.185) 61.317 22.785 ( 0.223 -1.307 -4.680) 4.864 22.841 ( -0.167 1.532 -5.777) 5.979 25.592 ( 0.988 -2.361 -26.630) 26.753 ======================= Grid point 567 (171/256) ======================= q-point: ( 0.50 0.35 0.05) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 7.39e-05 2.01e-04 Number of triplets: 4000 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 10.357 ( 15.048 6.925 18.505) 24.836 11.496 ( -23.847 26.303 20.703) 41.099 16.670 ( 5.849 -15.863 46.618) 49.589 22.656 ( 2.443 -4.350 -9.498) 10.728 22.814 ( -0.476 1.097 -2.728) 2.979 25.323 ( -0.700 2.146 -18.628) 18.764 ======================= Grid point 568 (172/256) ======================= q-point: ( 0.55 0.35 0.05) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 7.39e-05 2.01e-04 Number of triplets: 4000 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 10.433 ( 17.337 5.743 14.359) 23.232 12.288 ( -21.814 23.965 19.837) 37.996 16.823 ( 8.511 -19.427 29.241) 36.123 22.436 ( 2.605 -6.434 -11.207) 13.182 22.799 ( 1.378 1.178 -1.665) 2.461 25.239 ( -3.634 5.989 -8.947) 11.363 ======================= Grid point 569 (173/256) ======================= q-point: ( 0.60 0.35 0.05) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 7.39e-05 2.01e-04 Number of triplets: 4000 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 10.416 ( 19.918 3.826 10.025) 22.625 12.965 ( -14.646 16.556 19.617) 29.554 16.693 ( 11.236 -22.089 9.622) 26.584 22.241 ( -0.375 -4.025 -8.050) 9.008 22.766 ( 3.659 0.907 -1.199) 3.956 25.312 ( -5.672 6.952 -1.932) 9.178 ======================= Grid point 570 (174/256) ======================= q-point: (-0.35 0.35 0.05) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 7.39e-05 2.01e-04 Number of triplets: 4000 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 10.287 ( 23.073 1.197 5.202) 23.683 13.412 ( -3.760 4.597 16.340) 17.386 16.307 ( 13.698 -22.521 -4.779) 26.789 22.198 ( -5.901 1.451 -2.861) 6.716 22.711 ( 5.255 0.580 -0.708) 5.335 25.453 ( -6.127 5.732 0.854) 8.433 ======================= Grid point 571 (175/256) ======================= q-point: (-0.30 0.35 0.05) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 7.39e-05 2.01e-04 Number of triplets: 2100 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 10.028 ( 26.783 -1.995 -0.000) 26.857 13.453 ( 9.881 -11.463 0.000) 15.134 15.853 ( 14.237 -18.607 0.000) 23.429 22.333 ( -11.345 6.485 0.000) 13.068 22.652 ( 5.369 1.117 -0.000) 5.484 25.583 ( -5.539 3.886 0.000) 6.766 ======================= Grid point 586 (176/256) ======================= q-point: ( 0.45 0.40 0.05) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 7.39e-05 2.01e-04 Number of triplets: 2100 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 10.440 ( 0.000 7.425 17.611) 19.112 10.546 ( 0.000 16.685 16.708) 23.612 17.099 ( 0.000 -11.415 57.099) 58.228 22.744 ( -0.000 -1.171 -5.008) 5.143 22.771 ( -0.000 1.272 -3.278) 3.517 25.285 ( -0.000 0.509 -28.709) 28.714 ======================= Grid point 587 (177/256) ======================= q-point: ( 0.50 0.40 0.05) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 7.39e-05 2.01e-04 Number of triplets: 4000 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 10.608 ( 13.143 9.148 13.193) 20.748 11.112 ( -21.788 24.304 12.980) 35.127 17.483 ( 5.761 -18.478 44.775) 48.779 22.630 ( 1.338 -5.008 -7.762) 9.334 22.765 ( -0.135 2.201 -1.728) 2.801 25.035 ( -1.764 5.154 -20.784) 21.486 ======================= Grid point 588 (178/256) ======================= q-point: ( 0.55 0.40 0.05) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 7.39e-05 2.01e-04 Number of triplets: 4000 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 10.673 ( 15.325 8.376 9.123) 19.704 11.841 ( -27.383 29.028 9.689) 41.065 17.559 ( 11.549 -24.958 28.941) 39.924 22.430 ( 2.439 -8.001 -8.881) 12.200 22.775 ( 1.134 2.802 -0.996) 3.183 24.983 ( -5.267 9.433 -10.421) 15.010 ======================= Grid point 589 (179/256) ======================= q-point: ( 0.60 0.40 0.05) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 7.39e-05 2.01e-04 Number of triplets: 4000 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 10.654 ( 17.406 6.711 4.821) 19.268 12.584 ( -26.743 28.362 6.287) 39.486 17.311 ( 16.541 -29.891 11.691) 36.107 22.230 ( 1.399 -6.944 -5.354) 8.879 22.774 ( 2.918 2.529 -0.530) 3.898 25.103 ( -7.608 10.401 -2.913) 13.212 ======================= Grid point 590 (180/256) ======================= q-point: (-0.35 0.40 0.05) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 7.39e-05 2.01e-04 Number of triplets: 2100 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 10.532 ( 19.987 4.271 -0.000) 20.438 13.190 ( -19.684 21.194 -0.000) 28.925 16.809 ( 18.681 -30.626 0.000) 35.874 22.143 ( -1.838 -3.072 0.000) 3.579 22.752 ( 4.488 1.559 -0.000) 4.751 25.292 ( -7.711 8.642 -0.000) 11.582 ======================= Grid point 609 (181/256) ======================= q-point: ( 0.50 0.45 0.05) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 7.39e-05 2.01e-04 Number of triplets: 2110 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 10.736 ( 0.000 8.654 8.379) 12.046 10.828 ( 0.000 16.702 8.004) 18.521 18.178 ( 0.000 -14.826 34.925) 37.941 22.629 ( -0.000 -5.581 -4.464) 7.147 22.722 ( 0.000 2.233 -1.291) 2.579 24.718 ( -0.000 6.683 -19.004) 20.144 ======================= Grid point 610 (182/256) ======================= q-point: ( 0.55 0.45 0.05) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 7.39e-05 2.01e-04 Number of triplets: 4000 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 10.808 ( 13.311 10.081 4.293) 17.241 11.307 ( -22.649 24.894 4.162) 33.912 18.225 ( 7.295 -22.565 17.721) 29.605 22.478 ( 1.724 -9.225 -4.302) 10.324 22.741 ( 0.811 3.381 -0.491) 3.512 24.693 ( -4.218 11.380 -7.969) 14.519 ======================= Grid point 611 (183/256) ======================= q-point: (-0.40 -0.55 0.05) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 7.39e-05 2.01e-04 Number of triplets: 2100 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 10.778 ( 15.297 8.879 -0.000) 17.687 11.951 ( -28.360 29.937 -0.000) 41.237 17.907 ( 13.635 -28.499 0.000) 31.593 22.315 ( 2.359 -9.242 0.000) 9.538 22.764 ( 1.897 3.522 -0.000) 4.001 24.861 ( -7.292 12.410 -0.000) 14.393 ======================= Grid point 632 (184/256) ======================= q-point: (-0.45 -0.50 0.05) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 7.39e-05 2.01e-04 Number of triplets: 1105 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 10.831 ( 0.000 9.060 0.000) 9.060 10.919 ( 0.000 16.735 0.000) 16.735 18.598 ( -0.000 -16.092 0.000) 16.092 22.570 ( -0.000 -8.354 0.000) 8.354 22.707 ( 0.000 2.693 0.000) 2.693 24.488 ( 0.000 10.138 0.000) 10.138 ======================= Grid point 918 (185/256) ======================= q-point: ( 0.30 0.20 0.10) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 7.39e-05 2.01e-04 Number of triplets: 2112 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 6.574 ( 0.000 -3.194 62.795) 62.876 7.976 ( 0.000 41.141 51.145) 65.638 10.796 ( 0.000 38.953 72.244) 82.076 23.167 ( -0.000 -4.941 -7.371) 8.874 23.411 ( 0.000 4.812 -3.805) 6.134 27.388 ( -0.000 -16.470 -18.431) 24.717 ======================= Grid point 919 (186/256) ======================= q-point: ( 0.35 0.20 0.10) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 7.39e-05 2.01e-04 Number of triplets: 4000 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 7.262 ( -2.157 -1.417 57.903) 57.960 8.887 ( 18.946 39.211 46.477) 63.691 12.139 ( -24.297 36.133 60.991) 74.939 23.023 ( -0.795 -6.449 -6.893) 9.473 23.406 ( 2.816 4.733 -4.380) 7.037 26.953 ( 3.417 -17.438 -19.455) 26.349 ======================= Grid point 920 (187/256) ======================= q-point: ( 0.40 0.20 0.10) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 7.39e-05 2.01e-04 Number of triplets: 4004 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 7.891 ( 0.810 -0.987 51.913) 51.928 9.525 ( 31.587 32.322 44.827) 63.655 13.542 ( -38.987 34.889 47.643) 70.761 22.887 ( -1.532 -7.068 -5.340) 8.990 23.343 ( 5.517 2.569 -5.921) 8.491 26.479 ( 6.649 -16.203 -18.687) 25.611 ======================= Grid point 921 (188/256) ======================= q-point: ( 0.45 0.20 0.10) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 7.39e-05 2.01e-04 Number of triplets: 4000 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 8.397 ( 6.531 -0.794 45.140) 45.617 9.954 ( 38.244 23.605 44.697) 63.385 14.887 ( -44.724 32.600 33.825) 64.862 22.779 ( -1.905 -6.350 -3.383) 7.443 23.199 ( 6.702 -1.325 -8.135) 10.623 26.017 ( 9.828 -13.071 -15.311) 22.403 ======================= Grid point 922 (189/256) ======================= q-point: ( 0.50 0.20 0.10) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 7.39e-05 2.01e-04 Number of triplets: 4004 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 8.755 ( 13.132 -0.493 38.231) 40.426 10.229 ( 41.642 14.948 45.061) 63.150 16.049 ( -43.219 27.042 19.011) 54.412 22.706 ( -1.486 -4.256 -2.472) 5.141 22.986 ( 5.329 -5.274 -9.247) 11.904 25.622 ( 12.015 -8.718 -9.048) 17.385 ======================= Grid point 923 (190/256) ======================= q-point: ( 0.55 0.20 0.10) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 7.39e-05 2.01e-04 Number of triplets: 4000 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 8.964 ( 19.564 -0.196 31.729) 37.276 10.383 ( 43.547 7.119 45.167) 63.143 16.876 ( -34.281 16.201 1.693) 37.954 22.639 ( -0.317 -2.022 -5.725) 6.079 22.795 ( 0.979 -5.281 -4.280) 6.868 25.353 ( 11.343 -4.165 -0.933) 12.119 ======================= Grid point 924 (191/256) ======================= q-point: (-0.40 0.20 0.10) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 7.39e-05 2.01e-04 Number of triplets: 2012 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 9.032 ( 25.643 0.000 25.643) 36.265 10.433 ( 44.676 0.000 44.676) 63.181 17.185 ( -17.818 0.000 -17.818) 25.198 22.578 ( -4.375 -0.000 -4.375) 6.188 22.745 ( -0.554 0.000 -0.554) 0.783 25.257 ( 6.689 0.000 6.689) 9.460 ======================= Grid point 940 (192/256) ======================= q-point: ( 0.35 0.25 0.10) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 7.39e-05 2.01e-04 Number of triplets: 2100 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 7.961 ( 0.000 -4.766 56.935) 57.134 9.056 ( 0.000 35.915 42.772) 55.851 12.428 ( 0.000 22.450 69.866) 73.384 23.007 ( -0.000 -5.093 -6.344) 8.135 23.300 ( -0.000 5.847 -5.898) 8.305 26.930 ( -0.000 -15.413 -21.469) 26.429 ======================= Grid point 941 (193/256) ======================= q-point: ( 0.40 0.25 0.10) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 7.39e-05 2.01e-04 Number of triplets: 4000 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 8.541 ( 1.874 -2.981 52.282) 52.401 9.873 ( 10.091 34.311 39.335) 53.164 13.502 ( -16.088 20.440 57.878) 63.454 22.887 ( -1.175 -5.789 -4.820) 7.624 23.272 ( 2.473 4.358 -7.341) 8.888 26.490 ( 3.418 -14.631 -20.756) 25.624 ======================= Grid point 942 (194/256) ======================= q-point: ( 0.45 0.25 0.10) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 7.39e-05 2.01e-04 Number of triplets: 4000 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 9.024 ( 7.947 -1.318 45.465) 46.173 10.515 ( 18.650 25.881 41.259) 52.153 14.574 ( -27.972 20.888 42.439) 54.953 22.793 ( -1.570 -5.672 -2.908) 6.565 23.165 ( 4.254 0.519 -9.485) 10.408 26.062 ( 6.080 -11.321 -17.493) 21.706 ======================= Grid point 943 (195/256) ======================= q-point: ( 0.50 0.25 0.10) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 7.39e-05 2.01e-04 Number of triplets: 4000 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 9.366 ( 14.951 0.278 38.155) 40.981 10.987 ( 25.408 14.571 44.867) 53.581 15.563 ( -33.551 20.476 25.308) 46.749 22.718 ( -0.488 -4.708 -2.742) 5.470 22.979 ( 3.821 -3.806 -10.125) 11.471 25.709 ( 7.720 -6.784 -11.436) 15.376 ======================= Grid point 944 (196/256) ======================= q-point: ( 0.55 0.25 0.10) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 7.39e-05 2.01e-04 Number of triplets: 4000 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 9.566 ( 21.336 1.232 31.576) 38.128 11.299 ( 30.604 3.786 47.353) 56.509 16.343 ( -31.440 15.811 6.829) 35.848 22.601 ( 1.310 -4.078 -8.244) 9.290 22.815 ( 1.011 -4.208 -3.714) 5.704 25.478 ( 7.434 -2.890 -3.744) 8.811 ======================= Grid point 945 (197/256) ======================= q-point: ( 0.60 0.25 0.10) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 7.39e-05 2.01e-04 Number of triplets: 4000 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 9.631 ( 27.085 1.362 25.726) 37.381 11.464 ( 34.185 -5.339 47.949) 59.129 16.743 ( -20.810 5.327 -12.762) 24.986 22.473 ( -3.090 -1.131 -7.230) 7.944 22.753 ( 1.464 -1.306 -0.581) 2.046 25.388 ( 4.624 -0.478 3.366) 5.740 ======================= Grid point 946 (198/256) ======================= q-point: (-0.35 0.25 0.10) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 7.39e-05 2.01e-04 Number of triplets: 4000 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 9.564 ( 32.706 0.903 20.038) 38.367 11.496 ( 36.071 -13.324 46.705) 60.498 16.625 ( -4.132 -7.899 -29.673) 30.983 22.512 ( -8.945 3.649 -1.522) 9.780 22.732 ( 1.285 2.380 -0.575) 2.765 25.432 ( -0.108 1.248 7.812) 7.912 ======================= Grid point 947 (199/256) ======================= q-point: (-0.30 0.25 0.10) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 7.39e-05 2.01e-04 Number of triplets: 4000 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 9.358 ( 38.585 0.176 14.075) 41.073 11.400 ( 36.394 -21.181 43.232) 60.351 16.018 ( 13.179 -18.046 -38.439) 44.462 22.626 ( -2.641 3.112 -0.889) 4.177 22.837 ( -9.438 8.027 2.490) 12.637 25.590 ( -5.637 3.694 8.676) 10.986 ======================= Grid point 948 (200/256) ======================= q-point: (-0.25 0.25 0.10) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 7.39e-05 2.01e-04 Number of triplets: 4000 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 9.005 ( 44.648 -0.598 7.967) 45.358 11.155 ( 35.731 -29.403 35.861) 58.543 15.093 ( 28.763 -23.292 -36.845) 52.224 22.669 ( -1.161 4.746 -1.397) 5.081 23.101 ( -12.291 6.229 4.109) 14.378 25.840 ( -11.116 7.696 6.650) 15.067 ======================= Grid point 949 (201/256) ======================= q-point: (-0.20 0.25 0.10) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 7.39e-05 2.01e-04 Number of triplets: 4000 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 8.508 ( 50.302 -1.168 2.677) 50.386 10.702 ( 35.574 -37.036 21.533) 55.686 14.040 ( 42.720 -25.693 -23.669) 55.185 22.745 ( -3.394 6.234 -0.853) 7.149 23.314 ( -9.569 1.294 2.802) 10.055 26.170 ( -15.714 12.574 3.367) 20.405 ======================= Grid point 950 (202/256) ======================= q-point: (-0.15 0.25 0.10) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 7.39e-05 2.01e-04 Number of triplets: 2110 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 7.903 ( 54.827 -0.898 -0.000) 54.834 9.955 ( 38.664 -41.079 0.000) 56.412 13.028 ( 53.945 -29.143 -0.000) 61.314 22.868 ( -5.685 6.787 -0.000) 8.853 23.410 ( -6.359 -3.000 0.000) 7.031 26.555 ( -18.570 16.350 0.000) 24.742 ======================= Grid point 961 (203/256) ======================= q-point: ( 0.40 0.30 0.10) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 7.39e-05 2.01e-04 Number of triplets: 2112 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 9.148 ( 0.000 -0.179 45.969) 45.969 9.934 ( 0.000 32.149 33.751) 46.612 13.994 ( 0.000 6.474 66.409) 66.724 22.884 ( -0.000 -4.097 -4.373) 5.993 23.143 ( -0.000 4.920 -7.722) 9.156 26.407 ( -0.000 -11.890 -23.882) 26.678 ======================= Grid point 962 (204/256) ======================= q-point: ( 0.45 0.30 0.10) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 7.39e-05 2.01e-04 Number of triplets: 4000 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 9.614 ( 8.175 2.082 40.598) 41.465 10.690 ( -2.180 31.150 31.860) 44.611 14.792 ( -7.765 3.754 54.342) 55.022 22.803 ( -0.868 -4.041 -2.574) 4.869 23.073 ( 1.697 1.799 -9.802) 10.109 26.009 ( 2.633 -8.955 -20.909) 22.898 ======================= Grid point 963 (205/256) ======================= q-point: ( 0.50 0.30 0.10) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 7.39e-05 2.01e-04 Number of triplets: 4004 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 9.935 ( 16.184 4.351 33.620) 37.565 11.399 ( 1.027 22.879 35.166) 41.966 15.495 ( -14.621 3.700 37.931) 40.819 22.733 ( 0.442 -4.215 -3.766) 5.669 22.931 ( 1.684 -2.053 -9.459) 9.825 25.687 ( 3.741 -4.165 -14.960) 15.973 ======================= Grid point 964 (206/256) ======================= q-point: ( 0.55 0.30 0.10) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 7.39e-05 2.01e-04 Number of triplets: 4000 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 10.120 ( 22.196 5.455 27.441) 35.714 11.970 ( 8.828 10.987 39.585) 42.019 16.058 ( -18.428 3.823 18.085) 26.101 22.567 ( 2.123 -5.769 -11.192) 12.769 22.829 ( 0.713 -2.046 -1.927) 2.899 25.494 ( 3.198 -0.166 -7.338) 8.007 ======================= Grid point 965 (207/256) ======================= q-point: ( 0.60 0.30 0.10) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 7.39e-05 2.01e-04 Number of triplets: 4004 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 10.183 ( 27.146 5.313 22.007) 35.348 12.348 ( 17.234 -1.408 42.653) 46.025 16.378 ( -15.809 0.821 -3.242) 16.159 22.373 ( -1.573 -3.427 -9.980) 10.669 22.788 ( 2.692 -0.748 0.029) 2.795 25.435 ( 1.170 1.477 -0.422) 1.931 ======================= Grid point 966 (208/256) ======================= q-point: (-0.35 0.30 0.10) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 7.39e-05 2.01e-04 Number of triplets: 4000 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 10.122 ( 31.926 4.246 16.651) 36.257 12.522 ( 23.382 -12.762 42.662) 50.295 16.334 ( -5.685 -5.597 -21.433) 22.870 22.339 ( -8.205 2.571 -4.311) 9.619 22.745 ( 4.344 0.833 -0.233) 4.430 25.478 ( -1.667 1.484 3.901) 4.495 ======================= Grid point 967 (209/256) ======================= q-point: (-0.30 0.30 0.10) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 7.39e-05 2.01e-04 Number of triplets: 4004 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 9.925 ( 36.963 2.617 10.971) 38.646 12.493 ( 26.430 -23.088 37.420) 51.302 15.913 ( 8.597 -11.646 -29.402) 32.773 22.494 ( -11.302 6.138 -0.324) 12.865 22.723 ( 1.654 4.103 -0.153) 4.427 25.584 ( -4.673 1.521 4.920) 6.954 ======================= Grid point 968 (210/256) ======================= q-point: (-0.25 0.30 0.10) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 7.39e-05 2.01e-04 Number of triplets: 4000 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 9.583 ( 42.164 0.782 5.119) 42.481 12.224 ( 27.327 -32.211 23.327) 48.254 15.264 ( 23.126 -15.091 -21.895) 35.241 22.607 ( -0.489 3.489 -0.551) 3.566 22.887 ( -12.866 9.488 1.340) 16.042 25.729 ( -7.885 3.186 3.171) 9.076 ======================= Grid point 969 (211/256) ======================= q-point: (-0.20 0.30 0.10) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 7.39e-05 2.01e-04 Number of triplets: 2112 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 9.099 ( 46.894 -0.779 -0.000) 46.901 11.635 ( 29.290 -37.640 0.000) 47.693 14.600 ( 35.098 -18.675 -0.000) 39.757 22.652 ( -0.829 4.825 -0.000) 4.896 23.151 ( -13.363 6.564 0.000) 14.888 25.918 ( -11.687 7.280 0.000) 13.769 ======================= Grid point 982 (212/256) ======================= q-point: ( 0.45 0.35 0.10) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 7.39e-05 2.01e-04 Number of triplets: 2100 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 10.053 ( 0.000 5.951 32.837) 33.372 10.608 ( 0.000 30.113 25.117) 39.213 15.458 ( 0.000 -7.599 60.674) 61.148 22.805 ( -0.000 -2.269 -2.774) 3.584 22.950 ( -0.000 2.059 -8.822) 9.060 25.848 ( -0.000 -5.860 -24.455) 25.147 ======================= Grid point 983 (213/256) ======================= q-point: ( 0.50 0.35 0.10) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 7.39e-05 2.01e-04 Number of triplets: 4000 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 10.391 ( 14.541 8.531 27.261) 32.052 11.328 ( -13.534 30.469 23.566) 40.827 15.978 ( -0.993 -12.184 48.477) 49.995 22.729 ( 0.946 -3.817 -6.730) 7.795 22.860 ( -0.022 -0.084 -5.960) 5.961 25.549 ( 0.910 -1.075 -18.671) 18.724 ======================= Grid point 984 (214/256) ======================= q-point: ( 0.55 0.35 0.10) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 7.39e-05 2.01e-04 Number of triplets: 4000 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 10.566 ( 21.544 9.878 21.591) 32.061 12.094 ( -13.689 25.189 24.764) 37.883 16.304 ( -1.885 -14.866 31.924) 35.266 22.524 ( 1.848 -6.952 -12.920) 14.788 22.833 ( 0.626 0.507 -0.291) 0.857 25.388 ( -0.098 3.321 -10.846) 11.343 ======================= Grid point 985 (215/256) ======================= q-point: ( 0.60 0.35 0.10) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 7.39e-05 2.01e-04 Number of triplets: 4000 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 10.624 ( 25.950 9.611 16.518) 32.228 12.746 ( -6.410 15.259 26.964) 31.638 16.400 ( -1.754 -16.151 11.712) 20.027 22.290 ( -0.440 -5.753 -11.299) 12.687 22.825 ( 3.120 0.981 0.569) 3.320 25.368 ( -2.099 4.875 -3.785) 6.519 ======================= Grid point 986 (216/256) ======================= q-point: (-0.35 0.35 0.10) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 7.39e-05 2.01e-04 Number of triplets: 4000 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 10.567 ( 29.914 8.210 11.355) 33.033 13.179 ( 3.699 1.521 27.844) 28.130 16.240 ( 1.246 -16.084 -7.228) 17.678 22.185 ( -5.683 -0.518 -5.900) 8.208 22.792 ( 5.496 1.279 0.233) 5.648 25.440 ( -4.001 3.962 0.552) 5.658 ======================= Grid point 988 (217/256) ======================= q-point: (-0.30 0.35 0.10) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 7.39e-05 2.01e-04 Number of triplets: 4000 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 10.381 ( 34.057 6.006 5.779) 35.062 13.300 ( 13.063 -14.435 20.979) 28.620 15.879 ( 7.609 -13.694 -13.980) 20.997 22.274 ( -11.494 5.265 -1.346) 12.714 22.741 ( 6.132 1.915 -0.085) 6.425 25.545 ( -5.270 2.275 1.633) 5.968 ======================= Grid point 989 (218/256) ======================= q-point: (-0.25 0.35 0.10) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 7.39e-05 2.01e-04 Number of triplets: 2110 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 10.053 ( 38.334 3.343 -0.000) 38.480 12.990 ( 20.293 -27.857 0.000) 34.465 15.507 ( 15.801 -11.403 -0.000) 19.485 22.491 ( -11.622 6.822 0.000) 13.476 22.722 ( 1.234 4.878 -0.000) 5.032 25.643 ( -6.231 1.527 0.000) 6.416 ======================= Grid point 1004 (219/256) ======================= q-point: ( 0.50 0.40 0.10) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 7.39e-05 2.01e-04 Number of triplets: 2112 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 10.659 ( 0.000 10.754 20.316) 22.986 11.088 ( 0.000 29.680 16.679) 34.046 16.742 ( 0.000 -18.783 50.227) 53.625 22.685 ( -0.000 -4.259 -9.374) 10.296 22.806 ( -0.000 1.664 -1.967) 2.576 25.315 ( -0.000 2.237 -21.164) 21.282 ======================= Grid point 1005 (220/256) ======================= q-point: ( 0.55 0.40 0.10) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 7.39e-05 2.01e-04 Number of triplets: 4000 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 10.877 ( 18.149 13.021 15.450) 27.159 11.762 ( -20.252 31.630 14.118) 40.123 16.969 ( 3.565 -25.255 36.528) 44.551 22.479 ( 0.993 -7.894 -12.183) 14.551 22.823 ( 0.569 2.599 0.272) 2.675 25.179 ( -1.424 6.983 -13.045) 14.865 ======================= Grid point 1006 (221/256) ======================= q-point: ( 0.60 0.40 0.10) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 7.39e-05 2.01e-04 Number of triplets: 4004 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 10.934 ( 23.731 13.137 10.608) 29.125 12.520 ( -22.136 29.276 12.298) 38.709 16.913 ( 7.183 -30.128 19.806) 36.764 22.242 ( 0.268 -7.832 -10.102) 12.785 22.844 ( 2.744 2.983 0.663) 4.107 25.198 ( -3.878 8.744 -5.603) 11.085 ======================= Grid point 1007 (222/256) ======================= q-point: ( 0.65 0.40 0.10) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 7.39e-05 2.01e-04 Number of triplets: 4000 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 10.878 ( 27.292 11.694 5.547) 30.205 13.170 ( -16.175 21.419 9.471) 28.463 16.587 ( 10.188 -31.484 4.291) 33.368 22.098 ( -2.875 -4.091 -4.625) 6.811 22.837 ( 5.198 2.642 0.313) 5.839 25.313 ( -5.623 7.454 -1.116) 9.403 ======================= Grid point 1008 (223/256) ======================= q-point: (-0.30 0.40 0.10) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 7.39e-05 2.01e-04 Number of triplets: 2112 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 10.698 ( 30.681 9.209 -0.000) 32.033 13.520 ( -3.817 5.737 -0.000) 6.891 16.137 ( 10.455 -25.376 0.000) 27.446 22.115 ( -7.466 1.000 0.000) 7.533 22.795 ( 6.625 1.993 -0.000) 6.918 25.448 ( -5.958 4.748 0.000) 7.619 ======================= Grid point 1025 (224/256) ======================= q-point: ( 0.55 0.45 0.10) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 7.39e-05 2.01e-04 Number of triplets: 2100 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 11.000 ( 0.000 13.510 9.656) 16.606 11.372 ( -0.000 29.985 8.177) 31.080 17.694 ( -0.000 -26.614 30.875) 40.762 22.457 ( -0.000 -8.866 -8.966) 12.609 22.791 ( 0.000 3.628 -0.057) 3.628 24.919 ( 0.000 10.105 -12.491) 16.067 ======================= Grid point 1026 (225/256) ======================= q-point: ( 0.60 0.45 0.10) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 7.39e-05 2.01e-04 Number of triplets: 4000 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 11.111 ( 19.458 15.151 5.029) 25.168 11.976 ( -22.950 32.738 4.612) 40.246 17.575 ( 5.957 -33.297 14.387) 36.758 22.253 ( 0.524 -9.659 -5.931) 11.346 22.832 ( 1.608 4.324 0.330) 4.625 24.972 ( -3.234 12.068 -4.659) 13.334 ======================= Grid point 1027 (226/256) ======================= q-point: (-0.35 -0.55 0.10) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 7.39e-05 2.01e-04 Number of triplets: 2110 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 11.056 ( 24.262 14.192 -0.000) 28.108 12.660 ( -24.766 31.069 -0.000) 39.732 17.150 ( 10.526 -36.293 0.000) 37.789 22.117 ( -0.550 -7.468 0.000) 7.489 22.852 ( 3.704 3.923 -0.000) 5.395 25.133 ( -5.472 10.662 -0.000) 11.984 ======================= Grid point 1048 (227/256) ======================= q-point: (-0.40 -0.50 0.10) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 7.39e-05 2.01e-04 Number of triplets: 1116 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 11.110 ( 0.000 14.405 0.000) 14.405 11.465 ( 0.000 30.171 0.000) 30.171 18.066 ( -0.000 -29.725 0.000) 29.725 22.341 ( -0.000 -10.668 0.000) 10.668 22.792 ( 0.000 4.444 0.000) 4.444 24.772 ( 0.000 13.475 0.000) 13.475 ======================= Grid point 1377 (228/256) ======================= q-point: ( 0.45 0.30 0.15) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 7.39e-05 2.01e-04 Number of triplets: 2100 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 9.121 ( 0.000 -1.789 50.074) 50.106 10.754 ( 0.000 38.193 31.101) 49.254 14.224 ( 0.000 13.566 50.178) 51.979 22.773 ( -0.000 -5.348 -2.595) 5.945 23.217 ( -0.000 0.732 -10.363) 10.389 26.132 ( -0.000 -11.251 -18.166) 21.368 ======================= Grid point 1378 (229/256) ======================= q-point: ( 0.50 0.30 0.15) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 7.39e-05 2.01e-04 Number of triplets: 4000 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 9.619 ( 6.072 -1.377 45.167) 45.594 11.451 ( 12.278 34.308 29.760) 47.047 14.960 ( -15.686 10.794 37.372) 41.943 22.702 ( -0.508 -4.556 -0.787) 4.651 23.049 ( 1.785 -4.175 -12.846) 13.624 25.832 ( 2.781 -6.092 -13.677) 15.228 ======================= Grid point 1379 (230/256) ======================= q-point: ( 0.55 0.30 0.15) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 7.39e-05 2.01e-04 Number of triplets: 4000 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 9.977 ( 13.331 -0.828 38.850) 41.082 11.940 ( 23.298 24.289 32.563) 46.831 15.658 ( -25.519 9.881 20.529) 34.210 22.625 ( 0.608 -5.188 -6.186) 8.096 22.840 ( 1.080 -5.323 -6.699) 8.624 25.619 ( 4.472 -1.894 -8.263) 9.584 ======================= Grid point 1380 (231/256) ======================= q-point: ( 0.60 0.30 0.15) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 7.39e-05 2.01e-04 Number of triplets: 4000 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 10.187 ( 20.151 -0.312 32.478) 38.223 12.224 ( 30.950 12.127 35.056) 48.310 16.189 ( -25.546 6.709 1.976) 26.486 22.434 ( -0.653 -5.404 -11.563) 12.780 22.779 ( 0.807 -2.021 2.050) 2.989 25.494 ( 4.191 -0.098 -2.930) 5.114 ======================= Grid point 1381 (232/256) ======================= q-point: (-0.35 0.30 0.15) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 7.39e-05 2.01e-04 Number of triplets: 2010 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 10.256 ( 26.377 0.000 26.377) 37.302 12.316 ( 34.782 0.000 34.782) 49.189 16.393 ( -15.131 0.000 -15.131) 21.399 22.331 ( -6.351 0.000 -6.351) 8.982 22.778 ( 2.187 0.000 2.187) 3.093 25.453 ( 1.534 0.000 1.534) 2.169 ======================= Grid point 1399 (233/256) ======================= q-point: ( 0.50 0.35 0.15) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 7.39e-05 2.01e-04 Number of triplets: 2110 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 10.151 ( 0.000 1.944 38.888) 38.937 11.387 ( 0.000 36.705 24.167) 43.946 15.324 ( 0.000 -3.280 45.444) 45.563 22.735 ( -0.000 -3.802 -1.840) 4.224 22.953 ( -0.000 -2.164 -11.424) 11.627 25.731 ( -0.000 -3.921 -16.591) 17.048 ======================= Grid point 1400 (234/256) ======================= q-point: ( 0.55 0.35 0.15) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 7.39e-05 2.01e-04 Number of triplets: 4000 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 10.531 ( 10.950 2.821 33.592) 35.444 12.066 ( 0.807 32.997 23.755) 40.667 15.751 ( -7.252 -6.778 31.383) 32.915 22.604 ( 0.907 -6.964 -11.442) 13.425 22.838 ( 0.172 -1.660 -1.688) 2.373 25.547 ( 1.231 0.691 -11.049) 11.139 ======================= Grid point 1401 (235/256) ======================= q-point: ( 0.60 0.35 0.15) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 7.39e-05 2.01e-04 Number of triplets: 4000 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 10.742 ( 19.621 4.184 27.236) 33.827 12.630 ( 7.362 21.210 26.925) 35.057 16.039 ( -11.968 -7.250 12.882) 19.020 22.357 ( -0.113 -7.034 -13.431) 15.162 22.835 ( 1.424 -0.313 2.846) 3.198 25.459 ( 0.863 2.547 -5.636) 6.245 ======================= Grid point 1402 (236/256) ======================= q-point: ( 0.65 0.35 0.15) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 7.39e-05 2.01e-04 Number of triplets: 4000 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 10.807 ( 26.259 4.865 20.963) 33.951 12.974 ( 15.539 4.744 29.103) 33.331 16.134 ( -10.308 -6.189 -5.822) 13.358 22.194 ( -4.471 -2.309 -8.610) 9.973 22.841 ( 3.657 0.374 2.678) 4.548 25.448 ( -0.973 1.860 -1.246) 2.441 ======================= Grid point 1403 (237/256) ======================= q-point: (-0.30 0.35 0.15) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 7.39e-05 2.01e-04 Number of triplets: 4000 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 10.732 ( 32.027 4.792 14.478) 35.472 13.037 ( 20.634 -13.146 25.956) 35.670 16.001 ( -0.401 -4.305 -16.735) 17.285 22.225 ( -10.538 4.005 -2.927) 11.647 22.820 ( 5.132 1.008 1.307) 5.390 25.489 ( -3.633 0.272 1.337) 3.881 ======================= Grid point 1404 (238/256) ======================= q-point: (-0.25 0.35 0.15) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 7.39e-05 2.01e-04 Number of triplets: 4000 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 10.511 ( 37.463 4.133 7.398) 38.410 12.789 ( 21.883 -28.537 15.098) 39.002 15.696 ( 14.483 -2.449 -13.775) 20.138 22.429 ( -13.749 7.742 -0.006) 15.779 22.791 ( 3.483 2.267 0.267) 4.165 25.564 ( -6.546 -0.365 1.646) 6.760 ======================= Grid point 1405 (239/256) ======================= q-point: (-0.20 0.35 0.15) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 7.39e-05 2.01e-04 Number of triplets: 2100 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 10.136 ( 42.221 2.875 -0.000) 42.318 12.238 ( 23.381 -36.267 0.000) 43.151 15.330 ( 28.319 -3.993 -0.000) 28.599 22.631 ( -4.596 5.304 -0.000) 7.018 22.855 ( -8.629 5.858 0.000) 10.430 25.672 ( -9.803 1.482 0.000) 9.915 ======================= Grid point 1420 (240/256) ======================= q-point: ( 0.55 0.40 0.15) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 7.39e-05 2.01e-04 Number of triplets: 2100 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 10.886 ( 0.000 7.941 25.137) 26.361 11.862 ( -0.000 36.676 17.038) 40.440 16.286 ( -0.000 -19.809 37.667) 42.558 22.546 ( -0.000 -7.625 -13.639) 15.626 22.840 ( 0.000 1.099 0.804) 1.362 25.387 ( 0.000 3.780 -13.015) 13.552 ======================= Grid point 1421 (241/256) ======================= q-point: ( 0.60 0.40 0.15) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 7.39e-05 2.01e-04 Number of triplets: 4000 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 11.144 ( 15.617 9.016 19.859) 26.825 12.524 ( -9.195 33.653 15.680) 38.248 16.380 ( -0.234 -24.624 22.748) 33.524 22.288 ( 0.067 -8.163 -13.381) 15.675 22.876 ( 1.176 1.848 2.762) 3.526 25.333 ( -0.822 5.991 -7.369) 9.533 ======================= Grid point 1422 (242/256) ======================= q-point: ( 0.65 0.40 0.15) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 7.39e-05 2.01e-04 Number of triplets: 4000 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 11.213 ( 24.236 9.801 13.726) 29.527 13.132 ( -6.394 22.338 15.791) 28.094 16.256 ( 0.445 -24.645 6.147) 25.404 22.093 ( -2.450 -4.763 -8.627) 10.154 22.902 ( 3.637 1.889 2.391) 4.745 25.361 ( -2.622 5.139 -2.892) 6.454 ======================= Grid point 1423 (243/256) ======================= q-point: (-0.30 0.40 0.15) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 7.39e-05 2.01e-04 Number of triplets: 4000 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 11.132 ( 29.850 9.163 7.176) 32.038 13.478 ( 2.586 2.692 12.588) 13.130 15.992 ( 2.741 -16.745 -4.611) 17.583 22.057 ( -7.231 0.651 -3.069) 7.883 22.886 ( 5.865 1.506 1.071) 6.149 25.431 ( -4.402 2.644 -0.314) 5.145 ======================= Grid point 1424 (244/256) ======================= q-point: (-0.25 0.40 0.15) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 7.39e-05 2.01e-04 Number of triplets: 2100 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 10.900 ( 34.243 7.214 -0.000) 34.994 13.369 ( 12.583 -19.502 0.000) 23.210 15.773 ( 7.661 -4.634 -0.000) 8.953 22.192 ( -12.122 5.578 0.000) 13.344 22.835 ( 6.308 1.328 -0.000) 6.446 25.505 ( -5.598 0.274 0.000) 5.604 ======================= Grid point 1441 (245/256) ======================= q-point: ( 0.60 0.45 0.15) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 7.39e-05 2.01e-04 Number of triplets: 2110 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 11.310 ( -0.000 12.522 12.108) 17.418 12.160 ( -0.000 37.499 8.764) 38.510 16.999 ( -0.000 -32.898 22.969) 40.123 22.246 ( -0.000 -9.007 -10.836) 14.091 22.877 ( 0.000 3.609 1.680) 3.981 25.151 ( -0.000 9.496 -7.224) 11.932 ======================= Grid point 1442 (246/256) ======================= q-point: ( 0.65 0.45 0.15) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 7.39e-05 2.01e-04 Number of triplets: 4000 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 11.446 ( 18.160 12.886 6.519) 23.202 12.769 ( -14.591 35.072 5.436) 38.373 16.752 ( 3.800 -36.729 8.711) 37.938 22.058 ( -0.804 -6.985 -5.644) 9.017 22.926 ( 2.209 3.590 1.291) 4.408 25.217 ( -2.349 8.783 -2.612) 9.460 ======================= Grid point 1443 (247/256) ======================= q-point: (-0.30 0.45 0.15) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 7.39e-05 2.01e-04 Number of triplets: 2100 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 11.371 ( 25.808 12.004 -0.000) 28.463 13.318 ( -11.965 24.041 -0.000) 26.854 16.326 ( 5.807 -32.622 0.000) 33.135 21.990 ( -3.517 -3.324 0.000) 4.839 22.931 ( 4.640 2.674 -0.000) 5.356 25.328 ( -4.081 5.965 -0.000) 7.228 ======================= Grid point 1464 (248/256) ======================= q-point: (-0.35 -0.50 0.15) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 7.39e-05 2.01e-04 Number of triplets: 1105 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 11.448 ( 0.000 14.127 0.000) 14.127 12.260 ( 0.000 37.978 0.000) 37.978 17.273 ( -0.000 -38.213 0.000) 38.213 22.112 ( -0.000 -8.860 0.000) 8.860 22.899 ( 0.000 4.564 0.000) 4.564 25.066 ( 0.000 11.562 0.000) 11.562 ======================= Grid point 1836 (249/256) ======================= q-point: ( 0.60 0.40 0.20) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 7.39e-05 2.01e-04 Number of triplets: 2112 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 10.986 ( -0.000 0.300 31.027) 31.029 12.707 ( -0.000 35.265 17.320) 39.289 15.893 ( -0.000 -13.011 20.565) 24.335 22.357 ( -0.000 -8.288 -14.642) 16.825 22.852 ( 0.000 -0.089 4.011) 4.012 25.470 ( -0.000 3.007 -7.640) 8.211 ======================= Grid point 1837 (250/256) ======================= q-point: ( 0.65 0.40 0.20) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 7.39e-05 2.01e-04 Number of triplets: 4000 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 11.249 ( 10.640 -0.365 25.849) 27.955 13.218 ( 5.461 23.941 15.170) 28.864 15.936 ( -5.347 -11.226 6.742) 14.145 22.128 ( -1.357 -5.362 -11.212) 12.502 22.901 ( 1.394 0.254 4.906) 5.107 25.433 ( -0.320 2.368 -4.692) 5.265 ======================= Grid point 1838 (251/256) ======================= q-point: (-0.30 0.40 0.20) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 7.39e-05 2.01e-04 Number of triplets: 2012 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 11.333 ( 19.079 0.000 19.079) 26.982 13.420 ( 12.245 0.000 12.245) 17.317 15.936 ( -3.987 -0.000 -3.987) 5.638 22.037 ( -5.646 0.000 -5.646) 7.984 22.924 ( 3.522 0.000 3.522) 4.981 25.422 ( -2.087 0.000 -2.087) 2.951 ======================= Grid point 1858 (252/256) ======================= q-point: ( 0.65 0.45 0.20) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 7.39e-05 2.01e-04 Number of triplets: 2100 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 11.531 ( -0.000 5.948 16.160) 17.220 13.019 ( -0.000 34.958 9.520) 36.231 16.262 ( -0.000 -28.741 11.278) 30.875 22.066 ( 0.000 -6.298 -9.630) 11.507 22.945 ( 0.000 2.102 3.410) 4.006 25.330 ( -0.000 5.680 -4.362) 7.162 ======================= Grid point 1859 (253/256) ======================= q-point: ( 0.70 0.45 0.20) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 7.39e-05 2.01e-04 Number of triplets: 4000 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 11.658 ( 13.476 4.973 9.233) 17.075 13.463 ( -2.005 20.524 5.654) 21.383 16.027 ( 0.622 -21.337 1.672) 21.412 21.946 ( -2.409 -2.532 -4.184) 5.452 22.986 ( 2.409 1.393 2.075) 3.472 25.357 ( -1.768 3.186 -1.753) 4.043 ======================= Grid point 1860 (254/256) ======================= q-point: (-0.25 0.45 0.20) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 7.39e-05 2.01e-04 Number of triplets: 2110 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 11.559 ( 21.598 3.733 -0.000) 21.918 13.567 ( 4.921 -7.278 0.000) 8.785 15.879 ( 2.207 -0.885 -0.000) 2.378 21.972 ( -6.746 1.733 0.000) 6.965 22.967 ( 4.533 0.334 -0.000) 4.545 25.397 ( -3.526 -0.012 0.000) 3.526 ======================= Grid point 1879 (255/256) ======================= q-point: (-0.30 -0.50 0.20) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 7.39e-05 2.01e-04 Number of triplets: 1116 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 11.718 ( 0.000 8.610 0.000) 8.610 13.130 ( 0.000 35.051 0.000) 35.051 16.394 ( -0.000 -35.513 0.000) 35.513 21.951 ( -0.000 -4.929 0.000) 4.929 22.987 ( 0.000 2.884 0.000) 2.884 25.278 ( 0.000 6.542 0.000) 6.542 ======================= Grid point 2295 (256/256) ======================= q-point: (-0.25 -0.50 0.25) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 7.39e-05 2.01e-04 Number of triplets: 558 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 11.820 ( 0.000 -0.000 0.000) 0.000 13.618 ( 0.000 -0.000 0.000) 0.000 15.901 ( 0.000 0.000 0.000) 0.000 21.893 ( 0.000 -0.000 0.000) 0.000 23.022 ( 0.000 -0.000 0.000) 0.000 25.355 ( 0.000 -0.000 0.000) 0.000 =================== End of collection of collisions =================== ----------- Thermal conductivity (W/m-k) with tetrahedron method ----------- # T(K) xx yy zz yz xz xy #ipm 0.0 0.000 0.000 0.000 0.000 0.000 0.000 3/48000 10.0 1499.422 1499.422 1499.422 -0.000 -0.000 0.000 3/48000 20.0 9596.534 9596.534 9596.534 -0.000 -0.000 0.000 3/48000 30.0 9175.875 9175.875 9175.875 -0.000 -0.000 0.000 3/48000 40.0 7043.261 7043.261 7043.261 -0.000 -0.000 0.000 3/48000 50.0 5605.128 5605.128 5605.128 -0.000 -0.000 0.000 3/48000 60.0 4566.427 4566.427 4566.427 -0.000 -0.000 0.000 3/48000 70.0 3766.156 3766.156 3766.156 -0.000 -0.000 0.000 3/48000 80.0 3146.830 3146.830 3146.830 -0.000 -0.000 0.000 3/48000 90.0 2663.672 2663.672 2663.672 -0.000 0.000 0.000 3/48000 100.0 2280.086 2280.086 2280.086 -0.000 0.000 0.000 3/48000 110.0 1970.148 1970.148 1970.148 -0.000 0.000 0.000 3/48000 120.0 1716.520 1716.520 1716.520 -0.000 0.000 0.000 3/48000 130.0 1507.265 1507.265 1507.265 -0.000 0.000 0.000 3/48000 140.0 1333.580 1333.580 1333.580 -0.000 0.000 0.000 3/48000 150.0 1188.601 1188.601 1188.601 -0.000 0.000 0.000 3/48000 160.0 1066.845 1066.845 1066.845 -0.000 0.000 0.000 3/48000 170.0 963.921 963.921 963.921 -0.000 0.000 0.000 3/48000 180.0 876.327 876.327 876.327 -0.000 0.000 0.000 3/48000 190.0 801.273 801.273 801.273 -0.000 0.000 0.000 3/48000 200.0 736.541 736.541 736.541 -0.000 0.000 0.000 3/48000 210.0 680.359 680.359 680.359 -0.000 0.000 0.000 3/48000 220.0 631.306 631.306 631.306 -0.000 0.000 0.000 3/48000 230.0 588.234 588.234 588.234 -0.000 0.000 0.000 3/48000 240.0 550.211 550.211 550.211 -0.000 0.000 0.000 3/48000 250.0 516.474 516.474 516.474 -0.000 0.000 0.000 3/48000 260.0 486.397 486.397 486.397 -0.000 0.000 0.000 3/48000 270.0 459.461 459.461 459.461 -0.000 0.000 0.000 3/48000 280.0 435.232 435.232 435.232 -0.000 0.000 0.000 3/48000 290.0 413.351 413.351 413.351 -0.000 0.000 0.000 3/48000 300.0 393.513 393.513 393.513 -0.000 0.000 0.000 3/48000 310.0 375.460 375.460 375.460 -0.000 0.000 0.000 3/48000 320.0 358.976 358.976 358.976 -0.000 0.000 0.000 3/48000 330.0 343.874 343.874 343.874 -0.000 0.000 0.000 3/48000 340.0 329.995 329.995 329.995 -0.000 0.000 0.000 3/48000 350.0 317.201 317.201 317.201 -0.000 0.000 0.000 3/48000 360.0 305.376 305.376 305.376 -0.000 0.000 0.000 3/48000 370.0 294.416 294.416 294.416 -0.000 0.000 0.000 3/48000 380.0 284.233 284.233 284.233 -0.000 0.000 0.000 3/48000 390.0 274.749 274.749 274.749 -0.000 0.000 0.000 3/48000 400.0 265.895 265.895 265.895 -0.000 0.000 0.000 3/48000 410.0 257.613 257.613 257.613 -0.000 0.000 0.000 3/48000 420.0 249.848 249.848 249.848 -0.000 0.000 0.000 3/48000 430.0 242.556 242.556 242.556 -0.000 0.000 0.000 3/48000 440.0 235.693 235.693 235.693 -0.000 0.000 0.000 3/48000 450.0 229.224 229.224 229.224 -0.000 0.000 0.000 3/48000 460.0 223.116 223.116 223.116 -0.000 0.000 0.000 3/48000 470.0 217.339 217.339 217.339 -0.000 0.000 0.000 3/48000 480.0 211.867 211.867 211.867 -0.000 0.000 0.000 3/48000 490.0 206.677 206.677 206.677 -0.000 0.000 0.000 3/48000 500.0 201.746 201.746 201.746 -0.000 0.000 0.000 3/48000 510.0 197.057 197.057 197.057 -0.000 0.000 0.000 3/48000 520.0 192.592 192.592 192.592 -0.000 0.000 0.000 3/48000 530.0 188.334 188.334 188.334 -0.000 0.000 0.000 3/48000 540.0 184.270 184.270 184.270 -0.000 0.000 0.000 3/48000 550.0 180.386 180.386 180.386 -0.000 0.000 0.000 3/48000 560.0 176.670 176.670 176.670 -0.000 0.000 0.000 3/48000 570.0 173.112 173.112 173.112 -0.000 0.000 0.000 3/48000 580.0 169.702 169.702 169.702 -0.000 0.000 0.000 3/48000 590.0 166.430 166.430 166.430 -0.000 0.000 0.000 3/48000 600.0 163.288 163.288 163.288 -0.000 0.000 0.000 3/48000 610.0 160.269 160.269 160.269 -0.000 0.000 0.000 3/48000 620.0 157.364 157.364 157.364 -0.000 0.000 0.000 3/48000 630.0 154.568 154.568 154.568 -0.000 0.000 0.000 3/48000 640.0 151.875 151.875 151.875 -0.000 0.000 0.000 3/48000 650.0 149.278 149.278 149.278 -0.000 0.000 0.000 3/48000 660.0 146.773 146.773 146.773 -0.000 0.000 0.000 3/48000 670.0 144.354 144.354 144.354 -0.000 0.000 0.000 3/48000 680.0 142.018 142.018 142.018 -0.000 0.000 0.000 3/48000 690.0 139.760 139.760 139.760 -0.000 0.000 0.000 3/48000 700.0 137.575 137.575 137.575 -0.000 0.000 0.000 3/48000 710.0 135.461 135.461 135.461 -0.000 0.000 0.000 3/48000 720.0 133.414 133.414 133.414 -0.000 0.000 0.000 3/48000 730.0 131.431 131.431 131.431 -0.000 0.000 0.000 3/48000 740.0 129.508 129.508 129.508 -0.000 0.000 0.000 3/48000 750.0 127.643 127.643 127.643 -0.000 0.000 0.000 3/48000 760.0 125.833 125.833 125.833 -0.000 0.000 0.000 3/48000 770.0 124.077 124.077 124.077 -0.000 0.000 0.000 3/48000 780.0 122.370 122.370 122.370 -0.000 0.000 0.000 3/48000 790.0 120.712 120.712 120.712 -0.000 0.000 0.000 3/48000 800.0 119.100 119.100 119.100 -0.000 0.000 0.000 3/48000 810.0 117.532 117.532 117.532 -0.000 0.000 0.000 3/48000 820.0 116.007 116.007 116.007 -0.000 0.000 0.000 3/48000 830.0 114.522 114.522 114.522 -0.000 0.000 0.000 3/48000 840.0 113.076 113.076 113.076 -0.000 0.000 0.000 3/48000 850.0 111.668 111.668 111.668 -0.000 0.000 0.000 3/48000 860.0 110.296 110.296 110.296 -0.000 0.000 0.000 3/48000 870.0 108.958 108.958 108.958 -0.000 0.000 0.000 3/48000 880.0 107.653 107.653 107.653 -0.000 0.000 0.000 3/48000 890.0 106.381 106.381 106.381 -0.000 0.000 0.000 3/48000 900.0 105.139 105.139 105.139 -0.000 0.000 0.000 3/48000 910.0 103.927 103.927 103.927 -0.000 0.000 0.000 3/48000 920.0 102.744 102.744 102.744 -0.000 0.000 0.000 3/48000 930.0 101.588 101.588 101.588 -0.000 0.000 0.000 3/48000 940.0 100.459 100.459 100.459 -0.000 0.000 0.000 3/48000 950.0 99.355 99.355 99.355 -0.000 0.000 0.000 3/48000 960.0 98.276 98.276 98.276 -0.000 0.000 0.000 3/48000 970.0 97.221 97.221 97.221 -0.000 0.000 0.000 3/48000 980.0 96.190 96.190 96.190 -0.000 0.000 0.000 3/48000 990.0 95.180 95.180 95.180 -0.000 0.000 0.000 3/48000 1000.0 94.192 94.192 94.192 -0.000 0.000 0.000 3/48000 Thermal conductivity related properties were written into "kappa-m202020.hdf5". Summary of calculation was written in "phono3py.yaml". -------------------------[time 2026-01-07 22:40:50]------------------------- _ ___ _ __ __| | / _ \ '_ \ / _` | | __/ | | | (_| | \___|_| |_|\__,_|