----------------------------- ------- calculate fc2 ------- ----------------------------- _ _ __ | |__ ___ _ __ ___ _ __ _ _ | '_ \| '_ \ / _ \| '_ \ / _ \ | '_ \| | | | | |_) | | | | (_) | | | | (_) || |_) | |_| | | .__/|_| |_|\___/|_| |_|\___(_) .__/ \__, | |_| |_| |___/ 2.47.1 -------------------------[time 2026-01-07 18:30:19]------------------------- Compiled with OpenMP support (max 48 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: Fd-3m (227) Number of symmetry operations in supercell: 1536 ------------------------------ primitive cell ------------------------------ Lattice vectors: a 0.000000000000000 2.717280810000000 2.717280810000000 b 2.717280810000000 0.000000000000000 2.717280810000000 c 2.717280810000000 2.717280810000000 0.000000000000000 Atomic positions (fractional): *1 Si 0.50000000000000 0.50000000000000 0.50000000000000 28.085 2 Si 0.75000000000000 0.75000000000000 0.75000000000000 28.085 -------------------------------- unit cell --------------------------------- Lattice vectors: a 5.434561620000000 0.000000000000000 0.000000000000000 b 0.000000000000000 5.434561620000000 0.000000000000000 c 0.000000000000000 0.000000000000000 5.434561620000000 Atomic positions (fractional): *1 Si 0.50000000000000 0.00000000000000 0.00000000000000 28.085 > 1 2 Si 0.25000000000000 0.25000000000000 0.75000000000000 28.085 > 2 3 Si 0.50000000000000 0.50000000000000 0.50000000000000 28.085 > 1 4 Si 0.25000000000000 0.75000000000000 0.25000000000000 28.085 > 2 5 Si 0.00000000000000 0.00000000000000 0.50000000000000 28.085 > 1 6 Si 0.75000000000000 0.25000000000000 0.25000000000000 28.085 > 2 7 Si 0.00000000000000 0.50000000000000 0.00000000000000 28.085 > 1 8 Si 0.75000000000000 0.75000000000000 0.75000000000000 28.085 > 2 -------------------------------- super cell -------------------------------- Lattice vectors: a 10.869123240000000 0.000000000000000 0.000000000000000 b 0.000000000000000 10.869123240000000 0.000000000000000 c 0.000000000000000 0.000000000000000 10.869123240000000 Atomic positions (fractional): *1 Si 0.25000000000000 0.00000000000000 0.00000000000000 28.085 > 1 2 Si 0.75000000000000 0.00000000000000 0.00000000000000 28.085 > 1 3 Si 0.25000000000000 0.50000000000000 0.00000000000000 28.085 > 1 4 Si 0.75000000000000 0.50000000000000 0.00000000000000 28.085 > 1 5 Si 0.25000000000000 0.00000000000000 0.50000000000000 28.085 > 1 6 Si 0.75000000000000 0.00000000000000 0.50000000000000 28.085 > 1 7 Si 0.25000000000000 0.50000000000000 0.50000000000000 28.085 > 1 8 Si 0.75000000000000 0.50000000000000 0.50000000000000 28.085 > 1 9 Si 0.12500000000000 0.12500000000000 0.37500000000000 28.085 > 2 10 Si 0.62500000000000 0.12500000000000 0.37500000000000 28.085 > 2 11 Si 0.12500000000000 0.62500000000000 0.37500000000000 28.085 > 2 12 Si 0.62500000000000 0.62500000000000 0.37500000000000 28.085 > 2 13 Si 0.12500000000000 0.12500000000000 0.87500000000000 28.085 > 2 14 Si 0.62500000000000 0.12500000000000 0.87500000000000 28.085 > 2 15 Si 0.12500000000000 0.62500000000000 0.87500000000000 28.085 > 2 16 Si 0.62500000000000 0.62500000000000 0.87500000000000 28.085 > 2 17 Si 0.25000000000000 0.25000000000000 0.25000000000000 28.085 > 1 18 Si 0.75000000000000 0.25000000000000 0.25000000000000 28.085 > 1 19 Si 0.25000000000000 0.75000000000000 0.25000000000000 28.085 > 1 20 Si 0.75000000000000 0.75000000000000 0.25000000000000 28.085 > 1 21 Si 0.25000000000000 0.25000000000000 0.75000000000000 28.085 > 1 22 Si 0.75000000000000 0.25000000000000 0.75000000000000 28.085 > 1 23 Si 0.25000000000000 0.75000000000000 0.75000000000000 28.085 > 1 24 Si 0.75000000000000 0.75000000000000 0.75000000000000 28.085 > 1 25 Si 0.12500000000000 0.37500000000000 0.12500000000000 28.085 > 2 26 Si 0.62500000000000 0.37500000000000 0.12500000000000 28.085 > 2 27 Si 0.12500000000000 0.87500000000000 0.12500000000000 28.085 > 2 28 Si 0.62500000000000 0.87500000000000 0.12500000000000 28.085 > 2 29 Si 0.12500000000000 0.37500000000000 0.62500000000000 28.085 > 2 30 Si 0.62500000000000 0.37500000000000 0.62500000000000 28.085 > 2 31 Si 0.12500000000000 0.87500000000000 0.62500000000000 28.085 > 2 32 Si 0.62500000000000 0.87500000000000 0.62500000000000 28.085 > 2 33 Si 0.00000000000000 0.00000000000000 0.25000000000000 28.085 > 1 34 Si 0.50000000000000 0.00000000000000 0.25000000000000 28.085 > 1 35 Si 0.00000000000000 0.50000000000000 0.25000000000000 28.085 > 1 36 Si 0.50000000000000 0.50000000000000 0.25000000000000 28.085 > 1 37 Si 0.00000000000000 0.00000000000000 0.75000000000000 28.085 > 1 38 Si 0.50000000000000 0.00000000000000 0.75000000000000 28.085 > 1 39 Si 0.00000000000000 0.50000000000000 0.75000000000000 28.085 > 1 40 Si 0.50000000000000 0.50000000000000 0.75000000000000 28.085 > 1 41 Si 0.37500000000000 0.12500000000000 0.12500000000000 28.085 > 2 42 Si 0.87500000000000 0.12500000000000 0.12500000000000 28.085 > 2 43 Si 0.37500000000000 0.62500000000000 0.12500000000000 28.085 > 2 44 Si 0.87500000000000 0.62500000000000 0.12500000000000 28.085 > 2 45 Si 0.37500000000000 0.12500000000000 0.62500000000000 28.085 > 2 46 Si 0.87500000000000 0.12500000000000 0.62500000000000 28.085 > 2 47 Si 0.37500000000000 0.62500000000000 0.62500000000000 28.085 > 2 48 Si 0.87500000000000 0.62500000000000 0.62500000000000 28.085 > 2 49 Si 0.00000000000000 0.25000000000000 0.00000000000000 28.085 > 1 50 Si 0.50000000000000 0.25000000000000 0.00000000000000 28.085 > 1 51 Si 0.00000000000000 0.75000000000000 0.00000000000000 28.085 > 1 52 Si 0.50000000000000 0.75000000000000 0.00000000000000 28.085 > 1 53 Si 0.00000000000000 0.25000000000000 0.50000000000000 28.085 > 1 54 Si 0.50000000000000 0.25000000000000 0.50000000000000 28.085 > 1 55 Si 0.00000000000000 0.75000000000000 0.50000000000000 28.085 > 1 56 Si 0.50000000000000 0.75000000000000 0.50000000000000 28.085 > 1 57 Si 0.37500000000000 0.37500000000000 0.37500000000000 28.085 > 2 58 Si 0.87500000000000 0.37500000000000 0.37500000000000 28.085 > 2 59 Si 0.37500000000000 0.87500000000000 0.37500000000000 28.085 > 2 60 Si 0.87500000000000 0.87500000000000 0.37500000000000 28.085 > 2 61 Si 0.37500000000000 0.37500000000000 0.87500000000000 28.085 > 2 62 Si 0.87500000000000 0.37500000000000 0.87500000000000 28.085 > 2 63 Si 0.37500000000000 0.87500000000000 0.87500000000000 28.085 > 2 64 Si 0.87500000000000 0.87500000000000 0.87500000000000 28.085 > 2 ---------------------------------------------------------------------------- NAC parameters were read from "phonopy_mlp_eval_fc2_dataset.yaml.xz". --------------------------- Dielectric constant ---------------------------- 13.4982397 0.0000000 0.0000000 0.0000000 13.4982397 0.0000000 0.0000000 0.0000000 13.4982397 -------------------------- Born effective charges -------------------------- 1 Si 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 2 Si 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 ---------------------------------------------------------------------------- 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: 1068/1068 Construct permutation basis matrix. Finding block diagonal structure in projector. Using scipy connected_components. Rank of projector: 26 Number of blocks in projector: 26 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: 16 Use standard eigh solver. --- Eigsh_solver_block: 2 / 2 --- Block_size: 10 Use standard eigh solver. Tree of FC basis block matrices: - (26, 25), data: False |-- (10, 10), data: True |-- (16, 15), data: True ----- Solver_atoms: 1 -- 64 / 64 Time (Solver_compr_matrix_reshape): 0.001 Solver_block: 80 / 80 - Time: 0.004 Solver: Calculate X.T @ X and X.T @ y (disp @ compr @ eigvecs).T @ (disp @ compr @ eigvecs): 0.005 --------------------------------- Symfc end -------------------------------- Max drift of force constants: 0.00000000 (yy) 0.00000000 (yy) Permutation basis: 192/192 Permutation basis: 1068/1068 Construct permutation basis matrix. Finding block diagonal structure in projector. Using scipy connected_components. Rank of projector: 26 Number of blocks in projector: 26 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: 16 Use standard eigh solver. --- Eigsh_solver_block: 2 / 2 --- Block_size: 10 Use standard eigh solver. Tree of FC basis block matrices: - (26, 25), data: False |-- (10, 10), data: True |-- (16, 15), data: True Max drift after symmetrization by symfc projector: 0.00000000 (yy) 0.00000000 (yy) Force constants are written into "force_constants.hdf5". ---------------------------------------------------------------------------- One of the following run modes may be specified for phonon calculations. - Mesh sampling (MESH, --mesh) - Q-points (QPOINTS, --qpoints) - Band structure (BAND, --band) - Animation (ANIME, --anime) - Modulation (MODULATION, --modulation) - Characters of Irreps (IRREPS, --irreps) - Create displacements (CREATE_DISPLACEMENTS, -d) ---------------------------------------------------------------------------- Summary of calculation was written in "phonopy.yaml". -------------------------[time 2026-01-07 18:30:21]------------------------- _ ___ _ __ __| | / _ \ '_ \ / _` | | __/ | | | (_| | \___|_| |_|\__,_| ---------------------------- ------ calculate fc3 ------- ---------------------------- _ _____ _ __ | |__ ___ _ __ ___|___ / _ __ _ _ | '_ \| '_ \ / _ \| '_ \ / _ \ |_ \| '_ \| | | | | |_) | | | | (_) | | | | (_) |__) | |_) | |_| | | .__/|_| |_|\___/|_| |_|\___/____/| .__/ \__, | |_| |_| |___/ 3.23.0 -------------------------[time 2026-01-07 18:30:21]------------------------- Compiled with OpenMP support (max 48 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: Fd-3m (227) ------------------------------ primitive cell ------------------------------ Lattice vectors: a 0.000000000000000 2.717280810000000 2.717280810000000 b 2.717280810000000 0.000000000000000 2.717280810000000 c 2.717280810000000 2.717280810000000 0.000000000000000 Atomic positions (fractional): 1 Si 0.50000000000000 0.50000000000000 0.50000000000000 28.085 2 Si 0.75000000000000 0.75000000000000 0.75000000000000 28.085 -------------------------------- supercell --------------------------------- Lattice vectors: a 10.869123240000000 0.000000000000000 0.000000000000000 b 0.000000000000000 10.869123240000000 0.000000000000000 c 0.000000000000000 0.000000000000000 10.869123240000000 Atomic positions (fractional): 1 Si 0.25000000000000 0.00000000000000 0.00000000000000 28.085 > 1 2 Si 0.75000000000000 0.00000000000000 0.00000000000000 28.085 > 1 3 Si 0.25000000000000 0.50000000000000 0.00000000000000 28.085 > 1 4 Si 0.75000000000000 0.50000000000000 0.00000000000000 28.085 > 1 5 Si 0.25000000000000 0.00000000000000 0.50000000000000 28.085 > 1 6 Si 0.75000000000000 0.00000000000000 0.50000000000000 28.085 > 1 7 Si 0.25000000000000 0.50000000000000 0.50000000000000 28.085 > 1 8 Si 0.75000000000000 0.50000000000000 0.50000000000000 28.085 > 1 9 Si 0.12500000000000 0.12500000000000 0.37500000000000 28.085 > 9 10 Si 0.62500000000000 0.12500000000000 0.37500000000000 28.085 > 9 11 Si 0.12500000000000 0.62500000000000 0.37500000000000 28.085 > 9 12 Si 0.62500000000000 0.62500000000000 0.37500000000000 28.085 > 9 13 Si 0.12500000000000 0.12500000000000 0.87500000000000 28.085 > 9 14 Si 0.62500000000000 0.12500000000000 0.87500000000000 28.085 > 9 15 Si 0.12500000000000 0.62500000000000 0.87500000000000 28.085 > 9 16 Si 0.62500000000000 0.62500000000000 0.87500000000000 28.085 > 9 17 Si 0.25000000000000 0.25000000000000 0.25000000000000 28.085 > 1 18 Si 0.75000000000000 0.25000000000000 0.25000000000000 28.085 > 1 19 Si 0.25000000000000 0.75000000000000 0.25000000000000 28.085 > 1 20 Si 0.75000000000000 0.75000000000000 0.25000000000000 28.085 > 1 21 Si 0.25000000000000 0.25000000000000 0.75000000000000 28.085 > 1 22 Si 0.75000000000000 0.25000000000000 0.75000000000000 28.085 > 1 23 Si 0.25000000000000 0.75000000000000 0.75000000000000 28.085 > 1 24 Si 0.75000000000000 0.75000000000000 0.75000000000000 28.085 > 1 25 Si 0.12500000000000 0.37500000000000 0.12500000000000 28.085 > 9 26 Si 0.62500000000000 0.37500000000000 0.12500000000000 28.085 > 9 27 Si 0.12500000000000 0.87500000000000 0.12500000000000 28.085 > 9 28 Si 0.62500000000000 0.87500000000000 0.12500000000000 28.085 > 9 29 Si 0.12500000000000 0.37500000000000 0.62500000000000 28.085 > 9 30 Si 0.62500000000000 0.37500000000000 0.62500000000000 28.085 > 9 31 Si 0.12500000000000 0.87500000000000 0.62500000000000 28.085 > 9 32 Si 0.62500000000000 0.87500000000000 0.62500000000000 28.085 > 9 33 Si 0.00000000000000 0.00000000000000 0.25000000000000 28.085 > 1 34 Si 0.50000000000000 0.00000000000000 0.25000000000000 28.085 > 1 35 Si 0.00000000000000 0.50000000000000 0.25000000000000 28.085 > 1 36 Si 0.50000000000000 0.50000000000000 0.25000000000000 28.085 > 1 37 Si 0.00000000000000 0.00000000000000 0.75000000000000 28.085 > 1 38 Si 0.50000000000000 0.00000000000000 0.75000000000000 28.085 > 1 39 Si 0.00000000000000 0.50000000000000 0.75000000000000 28.085 > 1 40 Si 0.50000000000000 0.50000000000000 0.75000000000000 28.085 > 1 41 Si 0.37500000000000 0.12500000000000 0.12500000000000 28.085 > 9 42 Si 0.87500000000000 0.12500000000000 0.12500000000000 28.085 > 9 43 Si 0.37500000000000 0.62500000000000 0.12500000000000 28.085 > 9 44 Si 0.87500000000000 0.62500000000000 0.12500000000000 28.085 > 9 45 Si 0.37500000000000 0.12500000000000 0.62500000000000 28.085 > 9 46 Si 0.87500000000000 0.12500000000000 0.62500000000000 28.085 > 9 47 Si 0.37500000000000 0.62500000000000 0.62500000000000 28.085 > 9 48 Si 0.87500000000000 0.62500000000000 0.62500000000000 28.085 > 9 49 Si 0.00000000000000 0.25000000000000 0.00000000000000 28.085 > 1 50 Si 0.50000000000000 0.25000000000000 0.00000000000000 28.085 > 1 51 Si 0.00000000000000 0.75000000000000 0.00000000000000 28.085 > 1 52 Si 0.50000000000000 0.75000000000000 0.00000000000000 28.085 > 1 53 Si 0.00000000000000 0.25000000000000 0.50000000000000 28.085 > 1 54 Si 0.50000000000000 0.25000000000000 0.50000000000000 28.085 > 1 55 Si 0.00000000000000 0.75000000000000 0.50000000000000 28.085 > 1 56 Si 0.50000000000000 0.75000000000000 0.50000000000000 28.085 > 1 57 Si 0.37500000000000 0.37500000000000 0.37500000000000 28.085 > 9 58 Si 0.87500000000000 0.37500000000000 0.37500000000000 28.085 > 9 59 Si 0.37500000000000 0.87500000000000 0.37500000000000 28.085 > 9 60 Si 0.87500000000000 0.87500000000000 0.37500000000000 28.085 > 9 61 Si 0.37500000000000 0.37500000000000 0.87500000000000 28.085 > 9 62 Si 0.87500000000000 0.37500000000000 0.87500000000000 28.085 > 9 63 Si 0.37500000000000 0.87500000000000 0.87500000000000 28.085 > 9 64 Si 0.87500000000000 0.87500000000000 0.87500000000000 28.085 > 9 ---------------------------------------------------------------------------- NAC parameters were read from "phono3py_mlp_eval_fc3_disp.yaml.xz". --------------------------- Dielectric constant ---------------------------- 13.4982397 0.0000000 0.0000000 0.0000000 13.4982397 0.0000000 0.0000000 0.0000000 13.4982397 -------------------------- Born effective charges -------------------------- 1 Si 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 2 Si 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 ---------------------------------------------------------------------------- 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] Expanding fc3. Symmetrizing fc3 by traditional approach (N=3). Symmetrizing fc2 by traditional approach (N=3). Max drift of fc3: 0.00000010 (xzy) 0.00000010 (xzy) 0.00000010 (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 18:30:22]------------------------- _ ___ _ __ __| | / _ \ '_ \ / _` | | __/ | | | (_| | \___|_| |_|\__,_| ---------------------------- ------ calculate LTC ------- ---------------------------- _ _____ _ __ | |__ ___ _ __ ___|___ / _ __ _ _ | '_ \| '_ \ / _ \| '_ \ / _ \ |_ \| '_ \| | | | | |_) | | | | (_) | | | | (_) |__) | |_) | |_| | | .__/|_| |_|\___/|_| |_|\___/____/| .__/ \__, | |_| |_| |___/ 3.23.0 -------------------------[time 2026-01-07 18:30:22]------------------------- Compiled with OpenMP support (max 48 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: Fd-3m (227) ------------------------------ primitive cell ------------------------------ Lattice vectors: a 0.000000000000000 2.717280810000000 2.717280810000000 b 2.717280810000000 0.000000000000000 2.717280810000000 c 2.717280810000000 2.717280810000000 0.000000000000000 Atomic positions (fractional): 1 Si 0.50000000000000 0.50000000000000 0.50000000000000 28.085 2 Si 0.75000000000000 0.75000000000000 0.75000000000000 28.085 -------------------------------- supercell --------------------------------- Lattice vectors: a 10.869123240000000 0.000000000000000 0.000000000000000 b 0.000000000000000 10.869123240000000 0.000000000000000 c 0.000000000000000 0.000000000000000 10.869123240000000 Atomic positions (fractional): 1 Si 0.25000000000000 0.00000000000000 0.00000000000000 28.085 > 1 2 Si 0.75000000000000 0.00000000000000 0.00000000000000 28.085 > 1 3 Si 0.25000000000000 0.50000000000000 0.00000000000000 28.085 > 1 4 Si 0.75000000000000 0.50000000000000 0.00000000000000 28.085 > 1 5 Si 0.25000000000000 0.00000000000000 0.50000000000000 28.085 > 1 6 Si 0.75000000000000 0.00000000000000 0.50000000000000 28.085 > 1 7 Si 0.25000000000000 0.50000000000000 0.50000000000000 28.085 > 1 8 Si 0.75000000000000 0.50000000000000 0.50000000000000 28.085 > 1 9 Si 0.12500000000000 0.12500000000000 0.37500000000000 28.085 > 9 10 Si 0.62500000000000 0.12500000000000 0.37500000000000 28.085 > 9 11 Si 0.12500000000000 0.62500000000000 0.37500000000000 28.085 > 9 12 Si 0.62500000000000 0.62500000000000 0.37500000000000 28.085 > 9 13 Si 0.12500000000000 0.12500000000000 0.87500000000000 28.085 > 9 14 Si 0.62500000000000 0.12500000000000 0.87500000000000 28.085 > 9 15 Si 0.12500000000000 0.62500000000000 0.87500000000000 28.085 > 9 16 Si 0.62500000000000 0.62500000000000 0.87500000000000 28.085 > 9 17 Si 0.25000000000000 0.25000000000000 0.25000000000000 28.085 > 1 18 Si 0.75000000000000 0.25000000000000 0.25000000000000 28.085 > 1 19 Si 0.25000000000000 0.75000000000000 0.25000000000000 28.085 > 1 20 Si 0.75000000000000 0.75000000000000 0.25000000000000 28.085 > 1 21 Si 0.25000000000000 0.25000000000000 0.75000000000000 28.085 > 1 22 Si 0.75000000000000 0.25000000000000 0.75000000000000 28.085 > 1 23 Si 0.25000000000000 0.75000000000000 0.75000000000000 28.085 > 1 24 Si 0.75000000000000 0.75000000000000 0.75000000000000 28.085 > 1 25 Si 0.12500000000000 0.37500000000000 0.12500000000000 28.085 > 9 26 Si 0.62500000000000 0.37500000000000 0.12500000000000 28.085 > 9 27 Si 0.12500000000000 0.87500000000000 0.12500000000000 28.085 > 9 28 Si 0.62500000000000 0.87500000000000 0.12500000000000 28.085 > 9 29 Si 0.12500000000000 0.37500000000000 0.62500000000000 28.085 > 9 30 Si 0.62500000000000 0.37500000000000 0.62500000000000 28.085 > 9 31 Si 0.12500000000000 0.87500000000000 0.62500000000000 28.085 > 9 32 Si 0.62500000000000 0.87500000000000 0.62500000000000 28.085 > 9 33 Si 0.00000000000000 0.00000000000000 0.25000000000000 28.085 > 1 34 Si 0.50000000000000 0.00000000000000 0.25000000000000 28.085 > 1 35 Si 0.00000000000000 0.50000000000000 0.25000000000000 28.085 > 1 36 Si 0.50000000000000 0.50000000000000 0.25000000000000 28.085 > 1 37 Si 0.00000000000000 0.00000000000000 0.75000000000000 28.085 > 1 38 Si 0.50000000000000 0.00000000000000 0.75000000000000 28.085 > 1 39 Si 0.00000000000000 0.50000000000000 0.75000000000000 28.085 > 1 40 Si 0.50000000000000 0.50000000000000 0.75000000000000 28.085 > 1 41 Si 0.37500000000000 0.12500000000000 0.12500000000000 28.085 > 9 42 Si 0.87500000000000 0.12500000000000 0.12500000000000 28.085 > 9 43 Si 0.37500000000000 0.62500000000000 0.12500000000000 28.085 > 9 44 Si 0.87500000000000 0.62500000000000 0.12500000000000 28.085 > 9 45 Si 0.37500000000000 0.12500000000000 0.62500000000000 28.085 > 9 46 Si 0.87500000000000 0.12500000000000 0.62500000000000 28.085 > 9 47 Si 0.37500000000000 0.62500000000000 0.62500000000000 28.085 > 9 48 Si 0.87500000000000 0.62500000000000 0.62500000000000 28.085 > 9 49 Si 0.00000000000000 0.25000000000000 0.00000000000000 28.085 > 1 50 Si 0.50000000000000 0.25000000000000 0.00000000000000 28.085 > 1 51 Si 0.00000000000000 0.75000000000000 0.00000000000000 28.085 > 1 52 Si 0.50000000000000 0.75000000000000 0.00000000000000 28.085 > 1 53 Si 0.00000000000000 0.25000000000000 0.50000000000000 28.085 > 1 54 Si 0.50000000000000 0.25000000000000 0.50000000000000 28.085 > 1 55 Si 0.00000000000000 0.75000000000000 0.50000000000000 28.085 > 1 56 Si 0.50000000000000 0.75000000000000 0.50000000000000 28.085 > 1 57 Si 0.37500000000000 0.37500000000000 0.37500000000000 28.085 > 9 58 Si 0.87500000000000 0.37500000000000 0.37500000000000 28.085 > 9 59 Si 0.37500000000000 0.87500000000000 0.37500000000000 28.085 > 9 60 Si 0.87500000000000 0.87500000000000 0.37500000000000 28.085 > 9 61 Si 0.37500000000000 0.37500000000000 0.87500000000000 28.085 > 9 62 Si 0.87500000000000 0.37500000000000 0.87500000000000 28.085 > 9 63 Si 0.37500000000000 0.87500000000000 0.87500000000000 28.085 > 9 64 Si 0.87500000000000 0.87500000000000 0.87500000000000 28.085 > 9 ---------------------------------------------------------------------------- NAC parameters were read from "phono3py.yaml". --------------------------- Dielectric constant ---------------------------- 13.4982397 0.0000000 0.0000000 0.0000000 13.4982397 0.0000000 0.0000000 0.0000000 13.4982397 -------------------------- Born effective charges -------------------------- 1 Si 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 2 Si 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 ---------------------------------------------------------------------------- fc3 was read from "fc3.hdf5". fc2 was read from "fc2.hdf5". ----------------------------- Force constants ------------------------------ Max drift of fc3: 0.00000010 (xzy) 0.00000010 (xzy) 0.00000010 (xyz) Max drift of fc2: 0.00000000 (yy) 0.00000000 (yy) --------------------------- Calculation settings --------------------------- Non-analytical term correction (NAC): True NAC unit conversion factor: 14.39965 BZ integration: Tetrahedron-method Temperature: 0.0 10.0 20.0 30.0 40.0 ... 1000.0 Cutoff frequency: 0.01 Frequency conversion factor to THz: 15.63330 Length for sampling mesh generation: 50.00 Generating grid system ... [ 16 16 16 ] 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: 1.21, Number of G-points: 307, Lambda: 0.46 Running harmonic phonon calculations... -------------------- Lattice thermal conductivity (RTA) -------------------- ======================= Grid point 0 (1/145) ======================= q-point: ( 0.00 0.00 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 2.01e-04 2.01e-04 Number of triplets: 145 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.000 ( 0.000 0.000 0.000) 0.000 0.000 ( 0.000 0.000 0.000) 0.000 0.000 ( 0.000 0.000 0.000) 0.000 15.284 ( 0.000 0.000 0.000) 0.000 15.284 ( -0.000 0.000 0.000) 0.000 15.284 ( 0.000 0.000 -0.000) 0.000 ======================= Grid point 1 (2/145) ======================= q-point: ( 0.06 0.00 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 2.01e-04 2.01e-04 Number of triplets: 408 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.860 ( -24.213 24.213 24.213) 41.938 0.860 ( -24.213 24.213 24.213) 41.938 1.747 ( -50.330 50.330 50.330) 87.174 15.193 ( 5.157 -5.157 -5.157) 8.931 15.235 ( 2.753 -2.753 -2.753) 4.768 15.235 ( 2.753 -2.753 -2.753) 4.768 ======================= Grid point 2 (3/145) ======================= q-point: ( 0.12 0.00 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 2.01e-04 2.01e-04 Number of triplets: 417 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.647 ( -21.067 21.067 21.067) 36.488 1.647 ( -21.067 21.067 21.067) 36.488 3.463 ( -49.028 49.028 49.028) 84.920 14.940 ( 9.279 -9.279 -9.279) 16.071 15.103 ( 4.717 -4.717 -4.717) 8.169 15.103 ( 4.717 -4.717 -4.717) 8.169 ======================= Grid point 3 (4/145) ======================= q-point: ( 0.19 0.00 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 2.01e-04 2.01e-04 Number of triplets: 408 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.292 ( -16.110 16.110 16.110) 27.903 2.292 ( -16.110 16.110 16.110) 27.903 5.121 ( -46.959 46.959 46.959) 81.335 14.571 ( 11.824 -11.824 -11.824) 20.480 14.926 ( 5.273 -5.273 -5.273) 9.134 14.926 ( 5.273 -5.273 -5.273) 9.134 ======================= Grid point 4 (5/145) ======================= q-point: ( 0.25 0.00 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 2.01e-04 2.01e-04 Number of triplets: 417 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.747 ( -10.173 10.173 10.173) 17.619 2.747 ( -10.173 10.173 10.173) 17.619 6.694 ( -44.095 44.095 44.095) 76.375 14.140 ( 13.047 -13.047 -13.047) 22.597 14.757 ( 4.317 -4.317 -4.317) 7.477 14.757 ( 4.317 -4.317 -4.317) 7.477 ======================= Grid point 5 (6/145) ======================= q-point: ( 0.31 0.00 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 2.01e-04 2.01e-04 Number of triplets: 408 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 3.000 ( -4.698 4.698 4.698) 8.137 3.000 ( -4.698 4.698 4.698) 8.137 8.152 ( -40.217 40.217 40.217) 69.657 13.676 ( 13.866 -13.866 -13.866) 24.016 14.638 ( 2.497 -2.497 -2.497) 4.325 14.638 ( 2.497 -2.497 -2.497) 4.325 ======================= Grid point 6 (7/145) ======================= q-point: ( 0.38 0.00 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 2.01e-04 2.01e-04 Number of triplets: 417 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 3.093 ( -1.095 1.095 1.095) 1.897 3.093 ( -1.095 1.095 1.095) 1.897 9.453 ( -34.881 34.881 34.881) 60.416 13.177 ( 15.141 -15.141 -15.141) 26.224 14.582 ( 0.864 -0.864 -0.864) 1.497 14.582 ( 0.864 -0.864 -0.864) 1.497 ======================= Grid point 7 (8/145) ======================= q-point: ( 0.44 0.00 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 2.01e-04 2.01e-04 Number of triplets: 408 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 3.102 ( 0.202 -0.202 -0.202) 0.350 3.102 ( 0.202 -0.202 -0.202) 0.350 10.526 ( -26.380 26.380 26.380) 45.691 12.636 ( 15.674 -15.674 -15.674) 27.148 14.568 ( 0.080 -0.080 -0.080) 0.139 14.568 ( 0.080 -0.080 -0.080) 0.139 ======================= Grid point 8 (9/145) ======================= q-point: (-0.50 0.00 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 2.01e-04 2.01e-04 Number of triplets: 213 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 3.096 ( -0.000 0.000 0.000) 0.000 3.096 ( 0.000 -0.000 -0.000) 0.000 11.079 ( -0.000 0.000 0.000) 0.000 12.270 ( 0.000 -0.000 -0.000) 0.000 14.568 ( -0.000 0.000 0.000) 0.000 14.568 ( 0.000 -0.000 -0.000) 0.000 ======================= Grid point 18 (10/145) ======================= q-point: ( 0.06 0.06 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 2.01e-04 2.01e-04 Number of triplets: 344 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.107 ( -0.000 0.000 47.119) 47.119 1.107 ( -0.000 0.000 47.119) 47.119 1.894 ( -0.000 0.000 81.674) 81.674 15.176 ( 0.000 -0.000 -9.158) 9.158 15.176 ( 0.000 -0.000 -9.158) 9.158 15.248 ( 0.000 -0.000 -3.103) 3.103 ======================= Grid point 19 (11/145) ======================= q-point: ( 0.12 0.06 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 2.01e-04 2.01e-04 Number of triplets: 1088 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.717 ( -6.651 6.651 44.885) 45.860 1.732 ( -7.816 7.816 40.686) 42.161 3.190 ( -29.573 29.573 68.955) 80.647 14.987 ( 5.218 -5.218 -12.536) 14.546 15.035 ( 1.164 -1.164 -12.437) 12.545 15.169 ( 2.943 -2.943 -4.695) 6.274 ======================= Grid point 20 (12/145) ======================= q-point: ( 0.19 0.06 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 2.01e-04 2.01e-04 Number of triplets: 1096 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.335 ( -7.568 7.568 31.654) 33.414 2.377 ( -6.321 6.321 41.482) 42.434 4.701 ( -38.097 38.097 56.285) 77.915 14.664 ( 9.026 -9.026 -14.375) 19.224 14.853 ( 1.312 -1.312 -13.462) 13.590 15.016 ( 4.755 -4.755 -5.828) 8.899 ======================= Grid point 21 (13/145) ======================= q-point: ( 0.25 0.06 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 2.01e-04 2.01e-04 Number of triplets: 1088 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.784 ( -4.311 4.311 22.322) 23.139 2.921 ( -0.768 0.768 37.914) 37.930 6.209 ( -41.236 41.236 46.334) 74.482 14.256 ( 11.351 -11.351 -15.375) 22.228 14.682 ( 0.421 -0.421 -12.141) 12.156 14.836 ( 4.628 -4.628 -5.849) 8.778 ======================= Grid point 22 (14/145) ======================= q-point: ( 0.31 0.06 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 2.01e-04 2.01e-04 Number of triplets: 1096 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 3.047 ( -0.471 0.471 14.271) 14.286 3.273 ( 6.051 -6.051 33.889) 34.953 7.647 ( -41.382 41.382 37.949) 69.750 13.797 ( 12.457 -12.457 -16.703) 24.276 14.564 ( -1.038 1.038 -9.482) 9.595 14.685 ( 3.018 -3.018 -4.605) 6.279 ======================= Grid point 23 (15/145) ======================= q-point: ( 0.38 0.06 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 2.01e-04 2.01e-04 Number of triplets: 1088 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 3.155 ( 2.325 -2.325 9.367) 9.927 3.434 ( 11.556 -11.556 30.076) 34.230 8.968 ( -38.961 38.961 30.075) 62.773 13.298 ( 13.163 -13.163 -18.964) 26.574 14.509 ( -2.305 2.305 -7.068) 7.783 14.595 ( 1.076 -1.076 -2.864) 3.243 ======================= Grid point 24 (16/145) ======================= q-point: ( 0.44 0.06 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 2.01e-04 2.01e-04 Number of triplets: 1096 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 3.183 ( 3.532 -3.532 8.225) 9.623 3.459 ( 14.298 -14.298 27.300) 33.973 10.105 ( -33.444 33.444 21.229) 51.843 12.754 ( 13.709 -13.709 -21.320) 28.817 14.497 ( -2.907 2.907 -5.898) 7.189 14.563 ( -0.198 0.198 -1.525) 1.551 ======================= Grid point 25 (17/145) ======================= q-point: ( 0.50 0.06 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 2.01e-04 2.01e-04 Number of triplets: 1088 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 3.199 ( 3.748 -3.748 9.489) 10.869 3.430 ( 14.378 -14.378 25.939) 32.959 10.893 ( -17.319 17.319 3.337) 24.719 12.254 ( 6.393 -6.393 -15.217) 17.700 14.499 ( -2.968 2.968 -5.750) 7.119 14.559 ( -0.490 0.490 -0.856) 1.101 ======================= Grid point 26 (18/145) ======================= q-point: (-0.44 0.06 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 2.01e-04 2.01e-04 Number of triplets: 1096 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 3.227 ( 4.076 -4.076 10.682) 12.138 3.408 ( 13.314 -13.314 25.787) 31.930 10.701 ( 16.649 -16.649 -29.394) 37.661 12.381 ( -17.411 17.411 6.619) 25.496 14.502 ( -3.019 3.019 -5.532) 6.989 14.559 ( -0.255 0.255 -0.627) 0.723 ======================= Grid point 27 (19/145) ======================= q-point: (-0.38 0.06 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 2.01e-04 2.01e-04 Number of triplets: 1088 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 3.239 ( 5.519 -5.519 9.613) 12.382 3.404 ( 13.259 -13.259 25.990) 32.048 9.753 ( 28.445 -28.445 -39.634) 56.471 12.920 ( -19.472 19.472 8.681) 28.874 14.519 ( -3.568 3.568 -4.135) 6.524 14.559 ( -0.417 0.417 -0.574) 0.822 ======================= Grid point 28 (20/145) ======================= q-point: (-0.31 0.06 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 2.01e-04 2.01e-04 Number of triplets: 1096 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 3.169 ( 8.643 -8.643 5.441) 13.379 3.371 ( 15.903 -15.903 25.289) 33.842 8.538 ( 34.953 -34.953 -43.620) 65.925 13.447 ( -17.782 17.782 8.422) 26.520 14.575 ( -1.782 1.782 -0.619) 2.595 14.581 ( -4.689 4.689 -1.309) 6.759 ======================= Grid point 29 (21/145) ======================= q-point: (-0.25 0.06 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 2.01e-04 2.01e-04 Number of triplets: 1088 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.947 ( 13.280 -13.280 -0.786) 18.797 3.225 ( 21.438 -21.438 22.741) 37.899 7.164 ( 40.222 -40.222 -44.140) 72.000 13.936 ( -16.223 16.223 8.753) 24.555 14.635 ( -4.368 4.368 -0.846) 6.235 14.707 ( -5.857 5.857 1.913) 8.501 ======================= Grid point 30 (22/145) ======================= q-point: (-0.19 0.06 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 2.01e-04 2.01e-04 Number of triplets: 1096 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.537 ( 18.591 -18.591 -6.461) 27.074 2.890 ( 28.268 -28.268 18.048) 43.862 5.690 ( 45.216 -45.216 -40.350) 75.612 14.392 ( -14.527 14.527 8.643) 22.288 14.756 ( -7.136 7.136 -1.352) 10.181 14.883 ( -6.289 6.289 3.788) 9.667 ======================= Grid point 31 (23/145) ======================= q-point: (-0.12 0.06 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 2.01e-04 2.01e-04 Number of triplets: 1088 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.960 ( 23.627 -23.627 -8.137) 34.390 2.340 ( 33.744 -33.744 10.784) 48.924 4.180 ( 50.793 -50.793 -28.901) 77.429 14.790 ( -11.997 11.997 6.854) 18.298 14.921 ( -8.607 8.607 -2.123) 12.356 15.064 ( -5.567 5.567 3.129) 8.472 ======================= Grid point 32 (24/145) ======================= q-point: (-0.06 0.06 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 2.01e-04 2.01e-04 Number of triplets: 620 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.309 ( 27.240 -27.240 0.000) 38.524 1.601 ( 35.405 -35.405 0.000) 50.070 2.749 ( 56.791 -56.791 0.000) 80.314 15.084 ( -8.617 8.617 0.000) 12.186 15.087 ( -7.585 7.585 0.000) 10.727 15.194 ( -3.898 3.898 0.000) 5.512 ======================= Grid point 35 (25/145) ======================= q-point: ( 0.12 0.12 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 2.01e-04 2.01e-04 Number of triplets: 349 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.142 ( -0.000 0.000 42.297) 42.297 2.142 ( -0.000 0.000 42.297) 42.297 3.742 ( -0.000 0.000 78.680) 78.680 14.882 ( 0.000 -0.000 -15.738) 15.738 14.882 ( 0.000 -0.000 -15.738) 15.738 15.138 ( 0.000 -0.000 -6.562) 6.562 ======================= Grid point 36 (26/145) ======================= q-point: ( 0.19 0.12 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 2.01e-04 2.01e-04 Number of triplets: 1088 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.631 ( -1.959 1.959 36.342) 36.447 2.716 ( -7.679 7.679 40.406) 41.840 4.805 ( -15.286 15.286 70.290) 73.539 14.640 ( 4.408 -4.408 -16.902) 18.014 14.690 ( 0.040 -0.040 -16.774) 16.774 15.019 ( 2.712 -2.712 -8.437) 9.268 ======================= Grid point 37 (27/145) ======================= q-point: ( 0.25 0.12 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 2.01e-04 2.01e-04 Number of triplets: 1098 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 3.031 ( -0.293 0.293 27.865) 27.868 3.354 ( -5.721 5.721 40.697) 41.494 6.001 ( -24.883 24.883 56.271) 66.369 14.300 ( 8.275 -8.275 -16.754) 20.436 14.512 ( -0.983 0.983 -15.484) 15.546 14.838 ( 3.454 -3.454 -9.592) 10.764 ======================= Grid point 38 (28/145) ======================= q-point: ( 0.31 0.12 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 2.01e-04 2.01e-04 Number of triplets: 1088 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 3.278 ( 2.597 -2.597 19.910) 20.246 3.865 ( 2.884 -2.884 41.174) 41.376 7.225 ( -32.058 32.058 41.964) 61.778 13.876 ( 11.478 -11.478 -17.464) 23.843 14.389 ( -2.559 2.559 -12.884) 13.382 14.665 ( 1.977 -1.977 -8.777) 9.211 ======================= Grid point 39 (29/145) ======================= q-point: ( 0.38 0.12 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 2.01e-04 2.01e-04 Number of triplets: 1098 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 3.386 ( 4.834 -4.834 14.890) 16.384 4.159 ( 12.135 -12.135 40.456) 43.946 8.422 ( -35.821 35.821 29.420) 58.582 13.374 ( 13.315 -13.315 -20.034) 27.494 14.331 ( -3.929 3.929 -10.562) 11.934 14.555 ( -0.041 0.041 -6.358) 6.358 ======================= Grid point 40 (30/145) ======================= q-point: ( 0.44 0.12 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 2.01e-04 2.01e-04 Number of triplets: 1088 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 3.424 ( 5.661 -5.661 13.641) 15.817 4.257 ( 18.527 -18.527 39.166) 47.122 9.522 ( -35.298 35.298 18.220) 53.140 12.807 ( 13.954 -13.954 -23.511) 30.696 14.316 ( -4.628 4.628 -9.536) 11.565 14.515 ( -1.371 1.371 -3.855) 4.315 ======================= Grid point 41 (31/145) ======================= q-point: ( 0.50 0.12 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 2.01e-04 2.01e-04 Number of triplets: 1098 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 3.456 ( 5.617 -5.617 14.797) 16.794 4.240 ( 21.079 -21.079 38.531) 48.716 10.405 ( -27.492 27.492 4.372) 39.125 12.226 ( 10.869 -10.869 -23.508) 28.087 14.316 ( -4.800 4.800 -9.563) 11.728 14.519 ( -1.690 1.690 -2.046) 3.146 ======================= Grid point 42 (32/145) ======================= q-point: (-0.44 0.12 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 2.01e-04 2.01e-04 Number of triplets: 1088 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 3.503 ( 5.815 -5.815 15.818) 17.828 4.201 ( 20.750 -20.750 39.088) 48.878 10.614 ( 3.572 -3.572 -26.023) 26.509 12.027 ( -12.795 12.795 -5.004) 18.774 14.318 ( -4.995 4.995 -9.486) 11.828 14.536 ( -1.167 1.167 -0.926) 1.893 ======================= Grid point 43 (33/145) ======================= q-point: (-0.38 0.12 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 2.01e-04 2.01e-04 Number of triplets: 1098 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 3.534 ( 7.166 -7.166 14.605) 17.777 4.192 ( 19.791 -19.791 40.119) 48.917 9.863 ( 22.180 -22.180 -41.307) 51.867 12.486 ( -23.093 23.093 2.122) 32.727 14.337 ( -5.714 5.714 -8.114) 11.452 14.547 ( -0.380 0.380 -0.328) 0.629 ======================= Grid point 44 (34/145) ======================= q-point: (-0.31 0.12 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 2.01e-04 2.01e-04 Number of triplets: 1088 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 3.486 ( 10.055 -10.055 10.517) 17.686 4.194 ( 20.620 -20.620 39.646) 49.216 8.764 ( 29.355 -29.355 -44.476) 60.841 13.043 ( -22.534 22.534 2.553) 31.970 14.405 ( -6.991 6.991 -5.145) 11.146 14.549 ( -0.207 0.207 -0.177) 0.342 ======================= Grid point 45 (35/145) ======================= q-point: (-0.25 0.12 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 2.01e-04 2.01e-04 Number of triplets: 1098 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 3.297 ( 14.209 -14.209 4.770) 20.653 4.116 ( 24.364 -24.364 34.867) 49.020 7.528 ( 34.609 -34.609 -41.024) 63.863 13.576 ( -20.928 20.928 3.208) 29.769 14.542 ( -8.231 8.231 -1.649) 11.757 14.562 ( -1.378 1.378 -0.401) 1.990 ======================= Grid point 46 (36/145) ======================= q-point: (-0.19 0.12 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 2.01e-04 2.01e-04 Number of triplets: 1088 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.943 ( 18.747 -18.747 0.120) 26.512 3.830 ( 29.885 -29.885 21.986) 47.640 6.268 ( 39.691 -39.691 -27.434) 62.478 14.075 ( -19.008 19.008 3.158) 27.067 14.613 ( -3.824 3.824 -0.737) 5.458 14.733 ( -8.578 8.578 0.504) 12.142 ======================= Grid point 47 (37/145) ======================= q-point: (-0.12 0.12 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 2.01e-04 2.01e-04 Number of triplets: 621 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.461 ( 22.477 -22.477 0.000) 31.788 3.219 ( 34.004 -34.004 0.000) 48.088 5.120 ( 45.622 -45.622 0.000) 64.520 14.506 ( -16.279 16.279 0.000) 23.022 14.726 ( -6.539 6.539 0.000) 9.247 14.927 ( -7.598 7.598 0.000) 10.745 ======================= Grid point 52 (38/145) ======================= q-point: ( 0.19 0.19 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 2.01e-04 2.01e-04 Number of triplets: 344 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 3.023 ( -0.000 0.000 33.604) 33.604 3.023 ( -0.000 0.000 33.604) 33.604 5.501 ( -0.000 0.000 74.025) 74.025 14.488 ( 0.000 -0.000 -17.690) 17.690 14.488 ( 0.000 -0.000 -17.690) 17.690 14.942 ( 0.000 -0.000 -10.635) 10.635 ======================= Grid point 53 (39/145) ======================= q-point: ( 0.25 0.19 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 2.01e-04 2.01e-04 Number of triplets: 1088 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 3.365 ( 1.022 -1.022 26.857) 26.896 3.529 ( -11.617 11.617 29.570) 33.828 6.392 ( -5.519 5.519 67.274) 67.725 14.246 ( 3.848 -3.848 -16.580) 17.451 14.301 ( -1.049 1.049 -16.219) 16.287 14.777 ( 2.281 -2.281 -12.603) 13.010 ======================= Grid point 54 (40/145) ======================= q-point: ( 0.31 0.19 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 2.01e-04 2.01e-04 Number of triplets: 1096 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 3.582 ( 3.263 -3.263 19.571) 20.108 4.166 ( -12.846 12.846 28.780) 34.034 7.280 ( -10.678 10.678 54.765) 56.809 13.917 ( 8.809 -8.809 -16.217) 20.450 14.172 ( -2.629 2.629 -13.454) 13.958 14.580 ( 1.435 -1.435 -12.583) 12.745 ======================= Grid point 55 (41/145) ======================= q-point: ( 0.38 0.19 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 2.01e-04 2.01e-04 Number of triplets: 1088 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 3.679 ( 4.976 -4.976 14.700) 16.297 4.714 ( -3.843 3.843 31.041) 31.514 8.152 ( -18.382 18.382 39.180) 47.020 13.457 ( 13.447 -13.447 -19.003) 26.885 14.109 ( -3.981 3.981 -11.055) 12.406 14.448 ( -1.210 1.210 -9.547) 9.699 ======================= Grid point 56 (42/145) ======================= q-point: ( 0.44 0.19 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 2.01e-04 2.01e-04 Number of triplets: 1096 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 3.716 ( 5.376 -5.376 13.464) 15.462 5.037 ( 8.192 -8.192 34.221) 36.129 9.022 ( -25.426 25.426 23.660) 43.044 12.875 ( 15.590 -15.590 -23.361) 32.123 14.090 ( -4.668 4.668 -10.074) 12.044 14.409 ( -2.866 2.866 -5.932) 7.185 ======================= Grid point 57 (43/145) ======================= q-point: ( 0.50 0.19 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 2.01e-04 2.01e-04 Number of triplets: 1088 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 3.757 ( 5.009 -5.009 14.630) 16.255 5.150 ( 16.799 -16.799 36.921) 43.904 9.826 ( -26.606 26.606 9.047) 38.698 12.229 ( 14.605 -14.605 -26.332) 33.466 14.084 ( -4.871 4.871 -10.243) 12.345 14.431 ( -3.317 3.317 -3.211) 5.684 ======================= Grid point 58 (44/145) ======================= q-point: (-0.44 0.19 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 2.01e-04 2.01e-04 Number of triplets: 1096 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 3.818 ( 5.044 -5.044 15.604) 17.157 5.152 ( 20.286 -20.286 39.219) 48.592 10.294 ( -9.855 9.855 -13.577) 19.457 11.740 ( -0.162 0.162 -17.351) 17.352 14.080 ( -5.179 5.179 -10.320) 12.655 14.478 ( -2.848 2.848 -1.420) 4.271 ======================= Grid point 60 (45/145) ======================= q-point: (-0.38 0.19 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 2.01e-04 2.01e-04 Number of triplets: 1088 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 3.865 ( 6.324 -6.324 14.277) 16.846 5.141 ( 20.422 -20.422 40.547) 49.781 9.857 ( 17.003 -17.003 -36.200) 43.458 11.948 ( -22.245 22.245 -2.795) 31.583 14.095 ( -6.109 6.109 -9.013) 12.485 14.521 ( -1.722 1.722 -0.365) 2.462 ======================= Grid point 61 (46/145) ======================= q-point: (-0.31 0.19 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 2.01e-04 2.01e-04 Number of triplets: 1096 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 3.833 ( 9.030 -9.030 10.112) 16.289 5.133 ( 20.295 -20.295 38.115) 47.712 8.907 ( 25.805 -25.805 -38.392) 52.969 12.495 ( -25.358 25.358 -0.677) 35.868 14.165 ( -7.664 7.664 -5.967) 12.373 14.545 ( -0.475 0.475 0.065) 0.675 ======================= Grid point 62 (47/145) ======================= q-point: (-0.25 0.19 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 2.01e-04 2.01e-04 Number of triplets: 1088 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 3.669 ( 12.691 -12.691 4.438) 18.488 5.031 ( 22.349 -22.349 26.154) 41.024 7.865 ( 30.479 -30.479 -27.273) 51.007 13.068 ( -24.418 24.418 0.195) 34.532 14.313 ( -9.163 9.163 -2.297) 13.160 14.549 ( 0.014 -0.014 0.047) 0.051 ======================= Grid point 63 (48/145) ======================= q-point: (-0.19 0.19 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 2.01e-04 2.01e-04 Number of triplets: 620 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 3.357 ( 16.326 -16.326 0.000) 23.089 4.631 ( 26.612 -26.612 0.000) 37.635 6.948 ( 34.503 -34.503 0.000) 48.795 13.611 ( -22.354 22.354 0.000) 31.614 14.521 ( -9.636 9.636 0.000) 13.628 14.557 ( -1.037 1.037 0.000) 1.466 ======================= Grid point 70 (49/145) ======================= q-point: ( 0.25 0.25 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 2.01e-04 2.01e-04 Number of triplets: 349 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 3.660 ( -0.000 0.000 21.391) 21.391 3.660 ( -0.000 0.000 21.391) 21.391 7.138 ( -0.000 0.000 68.129) 68.129 14.109 ( 0.000 -0.000 -14.439) 14.439 14.109 ( 0.000 -0.000 -14.439) 14.439 14.643 ( 0.000 -0.000 -15.430) 15.430 ======================= Grid point 71 (50/145) ======================= q-point: ( 0.31 0.25 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 2.01e-04 2.01e-04 Number of triplets: 1088 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 3.845 ( 1.960 -1.960 14.720) 14.979 4.054 ( -14.942 14.942 15.947) 26.473 7.885 ( 1.030 -1.030 62.337) 62.354 13.907 ( 4.824 -4.824 -12.654) 14.376 13.978 ( -1.530 1.530 -11.365) 11.570 14.439 ( 0.751 -0.751 -16.676) 16.710 ======================= Grid point 72 (51/145) ======================= q-point: ( 0.38 0.25 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 2.01e-04 2.01e-04 Number of triplets: 1098 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 3.922 ( 3.290 -3.290 10.046) 11.071 4.653 ( -20.703 20.703 13.645) 32.301 8.515 ( 1.350 -1.350 52.531) 52.566 13.550 ( 12.156 -12.156 -16.312) 23.699 13.914 ( -2.767 2.767 -8.764) 9.597 14.281 ( -2.333 2.333 -12.597) 13.022 ======================= Grid point 73 (52/145) ======================= q-point: ( 0.44 0.25 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 2.01e-04 2.01e-04 Number of triplets: 1088 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 3.950 ( 3.268 -3.268 8.908) 10.035 5.250 ( -15.350 15.350 15.475) 26.660 9.053 ( -2.662 2.662 39.557) 39.736 12.987 ( 16.799 -16.799 -22.303) 32.586 13.892 ( -3.308 3.308 -7.724) 9.030 14.250 ( -4.369 4.369 -7.278) 9.548 ======================= Grid point 74 (53/145) ======================= q-point: ( 0.50 0.25 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 2.01e-04 2.01e-04 Number of triplets: 1098 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 3.992 ( 2.520 -2.520 10.220) 10.824 5.677 ( -3.385 3.385 20.785) 21.329 9.563 ( -9.481 9.481 24.499) 27.928 12.297 ( 17.786 -17.786 -26.939) 36.856 13.880 ( -3.394 3.394 -7.944) 9.281 14.295 ( -4.853 4.853 -3.842) 7.865 ======================= Grid point 75 (54/145) ======================= q-point: ( 0.56 0.25 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 2.01e-04 2.01e-04 Number of triplets: 1088 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 4.063 ( 2.339 -2.339 11.309) 11.782 5.894 ( 7.668 -7.668 26.508) 28.640 9.992 ( -8.862 8.862 6.634) 14.180 11.624 ( 11.085 -11.085 -25.382) 29.833 13.867 ( -3.677 3.677 -8.103) 9.627 14.373 ( -4.539 4.539 -1.777) 6.661 ======================= Grid point 76 (55/145) ======================= q-point: (-0.38 0.25 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 2.01e-04 2.01e-04 Number of triplets: 1098 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 4.124 ( 3.581 -3.581 9.968) 11.181 5.961 ( 13.677 -13.677 28.627) 34.549 9.876 ( 14.118 -14.118 -19.104) 27.634 11.453 ( -14.379 14.379 -7.849) 21.798 13.874 ( -4.726 4.726 -6.830) 9.556 14.455 ( -3.573 3.573 -0.577) 5.086 ======================= Grid point 77 (56/145) ======================= q-point: (-0.31 0.25 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 2.01e-04 2.01e-04 Number of triplets: 1088 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 4.105 ( 6.256 -6.256 5.717) 10.534 5.917 ( 16.102 -16.102 21.807) 31.530 9.138 ( 25.253 -25.253 -20.791) 41.324 11.896 ( -24.856 24.856 -1.350) 35.178 13.941 ( -6.548 6.548 -3.741) 9.988 14.517 ( -2.053 2.053 -0.045) 2.904 ======================= Grid point 78 (57/145) ======================= q-point: (-0.25 0.25 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 2.01e-04 2.01e-04 Number of triplets: 621 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 3.956 ( 9.663 -9.663 0.000) 13.666 5.661 ( 18.604 -18.604 0.000) 26.310 8.377 ( 28.453 -28.453 0.000) 40.238 12.483 ( -26.026 26.026 0.000) 36.806 14.092 ( -8.392 8.392 0.000) 11.869 14.546 ( -0.527 0.527 0.000) 0.745 ======================= Grid point 87 (58/145) ======================= q-point: ( 0.31 0.31 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 2.01e-04 2.01e-04 Number of triplets: 344 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 4.000 ( -0.000 0.000 8.368) 8.368 4.000 ( -0.000 0.000 8.368) 8.368 8.629 ( -0.000 0.000 61.449) 61.449 13.849 ( 0.000 -0.000 -7.980) 7.980 13.849 ( 0.000 -0.000 -7.980) 7.980 14.227 ( 0.000 -0.000 -20.911) 20.911 ======================= Grid point 88 (59/145) ======================= q-point: ( 0.38 0.31 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 2.01e-04 2.01e-04 Number of triplets: 1088 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 4.051 ( 1.120 -1.120 3.786) 4.104 4.274 ( -17.169 17.169 3.779) 24.574 9.252 ( 5.203 -5.203 56.394) 56.872 13.638 ( 10.034 -10.034 -12.891) 19.171 13.789 ( -1.132 1.132 -5.167) 5.409 14.043 ( -4.484 4.484 -15.833) 17.056 ======================= Grid point 89 (60/145) ======================= q-point: ( 0.44 0.31 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 2.01e-04 2.01e-04 Number of triplets: 1096 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 4.062 ( 0.714 -0.714 2.723) 2.904 4.822 ( -26.105 26.105 2.140) 36.980 9.686 ( 9.409 -9.409 49.068) 50.840 13.118 ( 16.289 -16.289 -22.292) 32.056 13.769 ( -1.480 1.480 -4.031) 4.543 14.044 ( -6.067 6.067 -7.361) 11.305 ======================= Grid point 90 (61/145) ======================= q-point: ( 0.50 0.31 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 2.01e-04 2.01e-04 Number of triplets: 1088 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 4.098 ( -0.492 0.492 4.226) 4.283 5.457 ( -24.792 24.792 3.782) 35.265 9.972 ( 9.710 -9.710 39.984) 42.277 12.413 ( 19.198 -19.198 -27.829) 38.879 13.755 ( -1.344 1.344 -4.231) 4.639 14.125 ( -6.122 6.122 -3.602) 9.377 ======================= Grid point 91 (62/145) ======================= q-point: ( 0.56 0.31 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 2.01e-04 2.01e-04 Number of triplets: 1096 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 4.175 ( -1.012 1.012 5.526) 5.708 5.998 ( -15.528 15.528 7.883) 23.332 10.176 ( 7.287 -7.287 28.579) 30.380 11.642 ( 17.331 -17.331 -29.658) 38.475 13.736 ( -1.453 1.453 -4.393) 4.850 14.233 ( -5.793 5.793 -1.638) 8.354 ======================= Grid point 92 (63/145) ======================= q-point: (-0.38 0.31 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 2.01e-04 2.01e-04 Number of triplets: 1088 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 4.248 ( 0.136 -0.136 4.270) 4.274 6.319 ( -2.942 2.942 9.654) 10.512 10.152 ( 17.408 -17.408 6.051) 25.352 11.137 ( -1.949 1.949 -14.071) 14.339 13.734 ( -2.457 2.457 -3.112) 4.665 14.348 ( -5.090 5.090 -0.520) 7.217 ======================= Grid point 93 (64/145) ======================= q-point: (-0.31 0.31 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 2.01e-04 2.01e-04 Number of triplets: 620 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 4.243 ( 2.866 -2.866 0.000) 4.053 6.323 ( 8.173 -8.173 0.000) 11.558 9.615 ( 25.631 -25.631 0.000) 36.248 11.364 ( -19.382 19.382 0.000) 27.411 13.792 ( -4.413 4.413 0.000) 6.241 14.449 ( -3.820 3.820 0.000) 5.402 ======================= Grid point 104 (65/145) ======================= q-point: ( 0.38 0.38 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 2.01e-04 2.01e-04 Number of triplets: 349 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 4.075 ( 0.000 -0.000 -0.831) 0.831 4.075 ( 0.000 -0.000 -0.831) 0.831 9.962 ( -0.000 0.000 54.391) 54.391 13.677 ( 0.000 -0.000 -26.959) 26.959 13.736 ( 0.000 -0.000 -2.212) 2.212 13.736 ( 0.000 -0.000 -2.212) 2.212 ======================= Grid point 105 (66/145) ======================= q-point: ( 0.44 0.38 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 2.01e-04 2.01e-04 Number of triplets: 1088 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 4.060 ( -0.675 0.675 -1.928) 2.151 4.275 ( -18.422 18.422 -2.478) 26.170 10.475 ( 7.701 -7.701 49.892) 51.067 13.182 ( 12.329 -12.329 -26.880) 32.040 13.724 ( -0.221 0.221 -1.004) 1.052 13.821 ( -6.585 6.585 -3.855) 10.079 ======================= Grid point 106 (67/145) ======================= q-point: ( 0.50 0.38 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 2.01e-04 2.01e-04 Number of triplets: 1098 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 4.081 ( -2.387 2.387 -0.320) 3.391 4.811 ( -28.850 28.850 -1.879) 40.843 10.762 ( 14.005 -14.005 44.194) 48.430 12.506 ( 17.277 -17.277 -30.786) 39.303 13.714 ( 0.135 -0.135 -1.165) 1.181 13.940 ( -6.710 6.710 -2.216) 9.744 ======================= Grid point 107 (68/145) ======================= q-point: ( 0.56 0.38 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 2.01e-04 2.01e-04 Number of triplets: 1088 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 4.157 ( -3.422 3.422 1.161) 4.976 5.487 ( -29.339 29.339 0.009) 41.492 10.872 ( 16.910 -16.910 37.691) 44.638 11.707 ( 19.060 -19.060 -33.318) 42.856 13.693 ( 0.271 -0.271 -1.300) 1.355 14.075 ( -6.531 6.531 -0.934) 9.283 ======================= Grid point 108 (69/145) ======================= q-point: (-0.38 0.38 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 2.01e-04 2.01e-04 Number of triplets: 621 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 4.239 ( -2.560 2.560 0.000) 3.620 6.082 ( -20.356 20.356 0.000) 28.787 10.739 ( 23.052 -23.052 0.000) 32.600 11.068 ( 7.817 -7.817 0.000) 11.055 13.684 ( -0.547 0.547 0.000) 0.773 14.215 ( -6.025 6.025 0.000) 8.521 ======================= Grid point 123 (70/145) ======================= q-point: ( 0.44 0.44 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 2.01e-04 2.01e-04 Number of triplets: 344 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 4.016 ( 0.000 -0.000 -3.126) 3.126 4.016 ( 0.000 -0.000 -3.126) 3.126 11.131 ( -0.000 0.000 47.256) 47.256 12.983 ( 0.000 -0.000 -33.438) 33.438 13.721 ( -0.000 0.000 0.247) 0.247 13.721 ( -0.000 0.000 0.247) 0.247 ======================= Grid point 124 (71/145) ======================= q-point: ( 0.50 0.44 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 2.01e-04 2.01e-04 Number of triplets: 1088 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 4.011 ( -2.096 2.096 -1.541) 3.341 4.214 ( -18.956 18.956 -1.843) 26.871 11.544 ( 9.218 -9.218 43.055) 44.985 12.453 ( 10.457 -10.457 -35.847) 38.778 13.719 ( 0.485 -0.485 0.116) 0.695 13.786 ( -4.885 4.885 -0.298) 6.915 ======================= Grid point 125 (72/145) ======================= q-point: (-0.44 -0.56 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 2.01e-04 2.01e-04 Number of triplets: 620 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 4.073 ( -3.749 3.749 0.000) 5.303 4.782 ( -29.649 29.649 0.000) 41.930 11.688 ( 17.129 -17.129 0.000) 24.224 11.734 ( 15.550 -15.550 0.000) 21.992 13.702 ( 0.842 -0.842 0.000) 1.191 13.918 ( -6.490 6.490 0.000) 9.178 ======================= Grid point 143 (73/145) ======================= q-point: (-0.50 -0.50 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 2.01e-04 2.01e-04 Number of triplets: 205 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 3.974 ( -0.000 -0.000 -0.000) 0.000 3.974 ( 0.000 0.000 0.000) 0.000 12.136 ( 0.000 -0.000 -40.234) 40.234 12.136 ( -0.000 0.000 40.234) 40.234 13.726 ( -0.000 -0.000 0.000) 0.000 13.726 ( 0.000 0.000 -0.000) 0.000 ======================= Grid point 304 (74/145) ======================= q-point: ( 0.19 0.12 0.06) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 2.01e-04 2.01e-04 Number of triplets: 1088 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.147 ( -0.000 4.501 40.164) 40.415 2.485 ( -0.000 26.906 38.743) 47.170 4.180 ( -0.000 33.754 65.255) 73.468 14.792 ( 0.000 -8.143 -15.986) 17.941 14.842 ( 0.000 -3.453 -13.175) 13.620 15.075 ( 0.000 -5.050 -6.738) 8.421 ======================= Grid point 305 (75/145) ======================= q-point: ( 0.25 0.12 0.06) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 2.01e-04 2.01e-04 Number of triplets: 2048 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.664 ( -3.214 5.361 33.875) 34.447 3.159 ( 12.343 26.640 35.637) 46.174 5.404 ( -23.372 33.989 54.505) 68.355 14.446 ( 4.716 -12.601 -17.339) 21.947 14.673 ( -0.802 -1.545 -12.312) 12.434 14.908 ( 1.603 -6.479 -8.239) 10.603 ======================= Grid point 306 (76/145) ======================= q-point: ( 0.31 0.12 0.06) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 2.01e-04 2.01e-04 Number of triplets: 2048 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 3.079 ( 1.781 4.999 25.466) 26.013 3.621 ( 21.184 17.428 34.365) 43.972 6.716 ( -36.633 34.899 43.251) 66.563 14.011 ( 6.055 -16.306 -18.116) 25.114 14.547 ( -0.204 1.497 -10.497) 10.605 14.722 ( 0.481 -6.489 -7.919) 10.250 ======================= Grid point 307 (77/145) ======================= q-point: ( 0.38 0.12 0.06) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 2.01e-04 2.01e-04 Number of triplets: 2048 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 3.319 ( 9.094 5.178 17.323) 20.239 3.873 ( 25.804 6.106 33.654) 42.846 8.016 ( -41.983 34.805 33.429) 63.965 13.521 ( 6.333 -18.632 -19.603) 27.776 14.464 ( -0.995 2.569 -9.526) 9.916 14.588 ( -1.544 -4.158 -5.167) 6.810 ======================= Grid point 308 (78/145) ======================= q-point: ( 0.44 0.12 0.06) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 2.01e-04 2.01e-04 Number of triplets: 2048 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 3.410 ( 13.997 4.941 12.743) 19.563 3.963 ( 28.498 -1.508 32.643) 43.358 9.224 ( -41.788 32.463 24.401) 58.271 12.987 ( 6.506 -19.817 -22.058) 30.358 14.408 ( -4.248 0.795 -8.581) 9.608 14.539 ( -1.567 -0.323 -2.832) 3.252 ======================= Grid point 309 (79/145) ======================= q-point: ( 0.50 0.12 0.06) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 2.01e-04 2.01e-04 Number of triplets: 2048 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 3.429 ( 15.166 3.292 12.280) 19.790 3.961 ( 30.092 -3.114 31.571) 43.725 10.244 ( -36.040 25.829 13.662) 46.397 12.421 ( 5.987 -18.718 -23.196) 30.402 14.384 ( -6.593 0.045 -7.600) 10.062 14.534 ( -1.442 0.745 -2.090) 2.647 ======================= Grid point 310 (80/145) ======================= q-point: (-0.44 0.12 0.06) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 2.01e-04 2.01e-04 Number of triplets: 1032 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 3.430 ( 13.901 0.000 13.901) 19.659 3.948 ( 30.866 0.000 30.866) 43.651 10.768 ( -12.502 0.000 -12.502) 17.680 12.059 ( -8.403 0.000 -8.403) 11.884 14.379 ( -7.287 0.000 -7.287) 10.305 14.535 ( -1.720 0.000 -1.720) 2.432 ======================= Grid point 322 (81/145) ======================= q-point: ( 0.25 0.19 0.06) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 2.01e-04 2.01e-04 Number of triplets: 1096 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 3.030 ( -0.000 1.008 35.253) 35.267 3.307 ( -0.000 22.826 31.598) 38.980 5.691 ( -0.000 16.178 65.364) 67.337 14.387 ( 0.000 -8.915 -18.372) 20.421 14.509 ( 0.000 1.634 -15.150) 15.238 14.878 ( 0.000 -5.182 -10.435) 11.651 ======================= Grid point 323 (82/145) ======================= q-point: ( 0.31 0.19 0.06) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 2.01e-04 2.01e-04 Number of triplets: 2048 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 3.402 ( 5.421 2.965 28.644) 29.303 3.917 ( 0.893 21.378 29.257) 36.246 6.657 ( -14.392 17.711 54.119) 58.734 14.027 ( 2.255 -14.493 -18.328) 23.474 14.380 ( 1.115 4.764 -12.659) 13.572 14.682 ( -0.062 -5.725 -11.362) 12.723 ======================= Grid point 324 (83/145) ======================= q-point: ( 0.38 0.19 0.06) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 2.01e-04 2.01e-04 Number of triplets: 2048 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 3.620 ( 13.136 4.818 20.659) 24.952 4.405 ( 7.576 9.188 32.090) 34.229 7.670 ( -26.774 22.856 39.950) 53.247 13.578 ( 4.503 -19.279 -19.228) 27.599 14.293 ( 1.242 5.965 -11.190) 12.741 14.521 ( -2.792 -3.337 -9.329) 10.294 ======================= Grid point 325 (84/145) ======================= q-point: ( 0.44 0.19 0.06) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 2.01e-04 2.01e-04 Number of triplets: 2048 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 3.709 ( 17.549 5.667 16.205) 24.550 4.682 ( 16.392 -3.427 34.734) 38.561 8.699 ( -34.163 27.594 26.334) 51.206 13.041 ( 6.326 -21.616 -22.064) 31.529 14.229 ( -1.987 4.070 -10.487) 11.423 14.457 ( -3.585 0.493 -6.043) 7.043 ======================= Grid point 326 (85/145) ======================= q-point: ( 0.50 0.19 0.06) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 2.01e-04 2.01e-04 Number of triplets: 2048 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 3.745 ( 18.609 5.581 15.729) 24.997 4.772 ( 23.042 -10.899 36.030) 44.135 9.659 ( -34.930 27.905 13.781) 46.783 12.442 ( 6.915 -21.136 -25.036) 33.487 14.194 ( -5.140 2.808 -9.782) 11.401 14.456 ( -3.455 1.740 -4.026) 5.584 ======================= Grid point 327 (86/145) ======================= q-point: ( 0.56 0.19 0.06) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 2.01e-04 2.01e-04 Number of triplets: 2048 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 3.779 ( 17.886 4.108 17.044) 25.046 4.765 ( 26.214 -12.536 36.804) 46.892 10.355 ( -23.533 15.413 -4.439) 28.479 11.905 ( 0.455 -10.560 -20.234) 22.828 14.182 ( -6.426 2.720 -9.622) 11.886 14.475 ( -3.765 0.736 -2.598) 4.633 ======================= Grid point 328 (87/145) ======================= q-point: (-0.38 0.19 0.06) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 2.01e-04 2.01e-04 Number of triplets: 2048 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 3.812 ( 17.013 1.249 17.635) 24.536 4.748 ( 26.707 -11.010 37.175) 47.079 10.204 ( 6.513 -16.745 -32.681) 37.294 11.965 ( -20.904 18.109 -1.876) 27.721 14.185 ( -7.095 3.239 -9.043) 11.942 14.495 ( -3.939 -1.064 -1.460) 4.334 ======================= Grid point 329 (88/145) ======================= q-point: (-0.31 0.19 0.06) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 2.01e-04 2.01e-04 Number of triplets: 2048 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 3.808 ( 17.651 -1.455 15.748) 23.700 4.744 ( 25.872 -11.308 36.038) 45.782 9.341 ( 20.519 -26.580 -40.244) 52.413 12.501 ( -24.317 24.665 1.216) 34.658 14.222 ( -8.336 4.102 -6.792) 11.509 14.505 ( -3.790 -2.628 -0.900) 4.699 ======================= Grid point 330 (89/145) ======================= q-point: (-0.25 0.19 0.06) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 2.01e-04 2.01e-04 Number of triplets: 2048 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 3.715 ( 21.140 -3.112 10.622) 23.863 4.690 ( 24.709 -16.686 31.433) 43.325 8.275 ( 30.027 -28.196 -37.491) 55.698 13.071 ( -22.681 24.171 1.458) 33.178 14.323 ( -9.988 4.837 -2.839) 11.455 14.505 ( -4.096 -2.820 -1.155) 5.105 ======================= Grid point 331 (90/145) ======================= q-point: (-0.19 0.19 0.06) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 2.01e-04 2.01e-04 Number of triplets: 2048 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 3.481 ( 26.524 -4.634 3.991) 27.220 4.469 ( 24.770 -25.426 19.643) 40.569 7.187 ( 39.677 -27.390 -24.306) 53.993 13.605 ( -21.218 21.581 1.437) 30.299 14.476 ( -8.906 -0.620 1.848) 9.117 14.535 ( -7.689 4.601 -2.767) 9.377 ======================= Grid point 332 (91/145) ======================= q-point: (-0.12 0.19 0.06) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 2.01e-04 2.01e-04 Number of triplets: 1088 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 3.102 ( 31.224 -6.230 0.000) 31.840 3.953 ( 28.403 -30.833 -0.000) 41.921 6.214 ( 48.667 -28.344 0.000) 56.319 14.078 ( -20.004 17.529 -0.000) 26.598 14.549 ( -8.692 -1.452 -0.000) 8.812 14.724 ( -10.135 7.921 -0.000) 12.863 ======================= Grid point 339 (92/145) ======================= q-point: ( 0.31 0.25 0.06) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 2.01e-04 2.01e-04 Number of triplets: 1088 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 3.725 ( -0.000 4.643 24.507) 24.943 3.904 ( -0.000 19.862 19.842) 28.075 7.163 ( -0.000 3.054 62.296) 62.370 13.984 ( 0.000 -10.881 -16.046) 19.387 14.178 ( 0.000 5.616 -12.952) 14.117 14.593 ( 0.000 -4.156 -14.296) 14.888 ======================= Grid point 340 (93/145) ======================= q-point: ( 0.38 0.25 0.06) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 2.01e-04 2.01e-04 Number of triplets: 2048 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 3.938 ( 15.232 8.152 17.629) 24.682 4.469 ( -15.125 19.712 18.302) 30.859 7.885 ( -5.245 2.758 52.466) 52.800 13.623 ( 1.953 -18.048 -16.745) 24.697 14.110 ( 2.836 8.043 -10.435) 13.477 14.396 ( -2.571 -2.995 -13.013) 13.598 ======================= Grid point 341 (94/145) ======================= q-point: ( 0.44 0.25 0.06) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 2.01e-04 2.01e-04 Number of triplets: 2048 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 4.012 ( 19.148 9.431 13.351) 25.176 5.031 ( -9.504 10.959 21.347) 25.809 8.571 ( -12.775 8.073 38.838) 41.674 13.126 ( 6.035 -23.038 -20.437) 31.382 14.048 ( 1.811 6.323 -9.821) 11.820 14.312 ( -5.606 0.924 -8.418) 10.157 ======================= Grid point 342 (95/145) ======================= q-point: ( 0.50 0.25 0.06) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 2.01e-04 2.01e-04 Number of triplets: 2048 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 4.048 ( 19.616 10.064 13.015) 25.602 5.398 ( 2.665 -1.693 26.303) 26.491 9.262 ( -20.329 15.729 23.617) 34.906 12.504 ( 8.612 -24.066 -24.828) 35.634 13.999 ( -1.822 4.287 -9.230) 10.338 14.324 ( -5.701 2.625 -5.200) 8.150 ======================= Grid point 343 (96/145) ======================= q-point: ( 0.56 0.25 0.06) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 2.01e-04 2.01e-04 Number of triplets: 2048 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 4.099 ( 18.928 9.819 14.278) 25.662 5.555 ( 12.612 -11.379 30.757) 35.136 9.892 ( -20.778 16.750 7.476) 27.716 11.853 ( 6.817 -18.869 -25.643) 32.559 13.972 ( -3.746 3.773 -9.104) 10.543 14.371 ( -5.972 1.844 -3.109) 6.981 ======================= Grid point 344 (97/145) ======================= q-point: (-0.38 0.25 0.06) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 2.01e-04 2.01e-04 Number of triplets: 2048 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 4.155 ( 18.646 8.068 14.405) 24.905 5.588 ( 16.945 -15.969 33.092) 40.463 10.066 ( 0.462 -6.447 -18.468) 19.567 11.544 ( -11.585 7.486 -10.881) 17.569 13.965 ( -4.895 4.283 -8.574) 10.762 14.427 ( -6.130 0.085 -1.528) 6.318 ======================= Grid point 345 (98/145) ======================= q-point: (-0.31 0.25 0.06) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 2.01e-04 2.01e-04 Number of triplets: 2048 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 4.167 ( 19.652 5.194 11.834) 23.520 5.569 ( 16.798 -18.377 31.255) 39.959 9.432 ( 19.470 -22.803 -30.561) 42.813 11.926 ( -23.713 25.085 -1.575) 34.555 13.998 ( -6.528 5.535 -6.429) 10.704 14.472 ( -5.625 -2.037 -0.568) 6.010 ======================= Grid point 346 (99/145) ======================= q-point: (-0.25 0.25 0.06) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 2.01e-04 2.01e-04 Number of triplets: 2048 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 4.076 ( 22.212 2.020 6.445) 23.216 5.466 ( 15.226 -22.226 21.216) 34.292 8.553 ( 28.853 -24.358 -22.665) 44.040 12.505 ( -24.288 27.339 -0.274) 36.570 14.103 ( -8.640 7.164 -2.906) 11.594 14.493 ( -4.838 -4.033 -0.217) 6.302 ======================= Grid point 347 (100/145) ======================= q-point: (-0.19 0.25 0.06) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 2.01e-04 2.01e-04 Number of triplets: 1088 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 3.844 ( 25.187 -1.415 0.000) 25.227 5.135 ( 16.846 -26.548 -0.000) 31.442 7.762 ( 35.647 -23.775 0.000) 42.848 13.083 ( -23.044 25.489 0.000) 34.362 14.288 ( -10.268 8.344 -0.000) 13.231 14.492 ( -4.702 -5.009 -0.000) 6.871 ======================= Grid point 356 (101/145) ======================= q-point: ( 0.38 0.31 0.06) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 2.01e-04 2.01e-04 Number of triplets: 1096 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 4.143 ( -0.000 11.004 11.878) 16.192 4.215 ( -0.000 17.831 7.568) 19.371 8.545 ( -0.000 -6.233 57.641) 57.977 13.656 ( 0.000 -15.482 -13.049) 20.248 13.935 ( 0.000 7.036 -7.939) 10.608 14.233 ( 0.000 -0.451 -16.286) 16.293 ======================= Grid point 357 (102/145) ======================= q-point: ( 0.44 0.31 0.06) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 2.01e-04 2.01e-04 Number of triplets: 2048 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 4.215 ( 18.896 13.993 6.966) 24.523 4.757 ( -24.761 22.710 7.143) 34.349 9.063 ( 1.454 -9.112 49.833) 50.680 13.230 ( 4.379 -23.046 -18.538) 29.899 13.909 ( 4.510 7.198 -6.957) 10.979 14.119 ( -6.316 1.826 -10.132) 12.078 ======================= Grid point 358 (103/145) ======================= q-point: ( 0.50 0.31 0.06) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 2.01e-04 2.01e-04 Number of triplets: 2048 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 4.241 ( 18.591 14.914 6.930) 24.821 5.375 ( -21.537 19.448 8.980) 30.376 9.470 ( -0.003 -6.747 39.309) 39.884 12.615 ( 9.219 -26.014 -24.507) 36.909 13.857 ( 2.026 4.470 -6.554) 8.188 14.151 ( -7.473 3.555 -5.378) 9.869 ======================= Grid point 359 (104/145) ======================= q-point: ( 0.56 0.31 0.06) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 2.01e-04 2.01e-04 Number of triplets: 2048 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 4.297 ( 17.538 15.270 8.425) 24.733 5.860 ( -10.972 8.467 13.794) 19.554 9.829 ( -3.876 -0.783 26.231) 26.527 11.896 ( 10.551 -24.196 -27.917) 38.420 13.817 ( -0.250 3.285 -6.297) 7.107 14.229 ( -7.619 2.955 -3.029) 8.716 ======================= Grid point 360 (105/145) ======================= q-point: (-0.38 0.31 0.06) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 2.01e-04 2.01e-04 Number of triplets: 2048 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 4.368 ( 17.317 14.078 8.504) 23.882 6.129 ( -0.013 -4.324 18.017) 18.529 10.050 ( 2.043 -5.706 6.769) 9.086 11.304 ( 0.480 -8.037 -20.559) 22.080 13.797 ( -1.754 3.466 -5.681) 6.883 14.319 ( -7.810 1.557 -1.433) 8.091 ======================= Grid point 362 (106/145) ======================= q-point: (-0.31 0.31 0.06) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 2.01e-04 2.01e-04 Number of triplets: 2048 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 4.394 ( 18.488 11.158 5.613) 22.311 6.179 ( 6.276 -14.296 15.218) 21.802 9.672 ( 20.495 -23.043 -11.555) 32.932 11.386 ( -19.099 19.140 -3.260) 27.235 13.819 ( -3.728 4.681 -3.496) 6.931 14.405 ( -7.370 -0.241 -0.435) 7.386 ======================= Grid point 363 (107/145) ======================= q-point: (-0.25 0.31 0.06) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 2.01e-04 2.01e-04 Number of triplets: 1088 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 4.309 ( 20.639 7.025 0.000) 21.802 5.982 ( 9.474 -20.781 -0.000) 22.839 9.024 ( 27.048 -24.400 0.000) 36.427 11.905 ( -24.021 26.897 0.000) 36.062 13.919 ( -6.302 6.318 0.000) 8.924 14.466 ( -6.192 -2.348 -0.000) 6.622 ======================= Grid point 374 (108/145) ======================= q-point: ( 0.44 0.38 0.06) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 2.01e-04 2.01e-04 Number of triplets: 1088 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 4.285 ( -0.000 17.545 -0.482) 17.551 4.291 ( -0.000 17.222 1.797) 17.316 9.808 ( -0.000 -12.328 52.042) 53.482 13.305 ( 0.000 -21.698 -19.717) 29.318 13.811 ( -0.000 6.068 -3.065) 6.799 13.913 ( 0.000 5.051 -9.733) 10.966 ======================= Grid point 375 (109/145) ======================= q-point: ( 0.50 0.38 0.06) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 2.01e-04 2.01e-04 Number of triplets: 2048 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 4.296 ( 17.163 18.566 0.957) 25.302 4.830 ( -27.323 27.583 0.104) 38.825 10.167 ( 5.314 -17.185 45.920) 49.317 12.723 ( 6.957 -25.615 -26.110) 37.232 13.792 ( 4.836 4.216 -3.324) 7.226 13.956 ( -8.063 4.624 -4.236) 10.215 ======================= Grid point 376 (110/145) ======================= q-point: ( 0.56 0.38 0.06) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 2.01e-04 2.01e-04 Number of triplets: 2048 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 4.348 ( 15.693 19.479 2.740) 25.163 5.485 ( -27.009 27.266 1.710) 38.417 10.369 ( 7.901 -17.824 38.478) 43.136 11.986 ( 11.159 -26.427 -30.238) 41.680 13.748 ( 2.872 2.395 -2.971) 4.776 14.065 ( -8.421 3.937 -2.241) 9.562 ======================= Grid point 377 (111/145) ======================= q-point: ( 0.62 0.38 0.06) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 2.01e-04 2.01e-04 Number of triplets: 2048 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 4.429 ( 15.252 18.710 2.939) 24.317 6.053 ( -19.007 17.393 3.737) 26.034 10.461 ( 10.041 -17.624 27.237) 33.960 11.239 ( 8.082 -18.721 -27.704) 34.400 13.718 ( 1.278 2.102 -2.243) 3.329 14.184 ( -8.662 2.788 -0.910) 9.145 ======================= Grid point 378 (112/145) ======================= q-point: (-0.31 0.38 0.06) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 2.01e-04 2.01e-04 Number of triplets: 1088 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 4.469 ( 16.408 15.801 0.000) 22.779 6.342 ( -6.501 0.788 -0.000) 6.548 10.156 ( 20.662 -26.421 -0.000) 33.541 11.028 ( -10.020 6.287 -0.000) 11.829 13.729 ( -0.867 3.096 0.000) 3.215 14.303 ( -8.419 1.451 -0.000) 8.543 ======================= Grid point 391 (113/145) ======================= q-point: ( 0.50 0.44 0.06) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 2.01e-04 2.01e-04 Number of triplets: 1096 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 4.245 ( -0.000 19.115 -1.942) 19.214 4.272 ( -0.000 20.851 -2.320) 20.980 10.934 ( -0.000 -16.097 45.778) 48.526 12.716 ( 0.000 -20.829 -30.909) 37.273 13.775 ( -0.000 4.265 -0.526) 4.297 13.792 ( -0.000 4.140 -2.044) 4.617 ======================= Grid point 392 (114/145) ======================= q-point: ( 0.56 0.44 0.06) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 2.01e-04 2.01e-04 Number of triplets: 2048 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 4.297 ( 15.228 21.512 -0.246) 26.358 4.809 ( -27.599 30.678 -0.985) 41.277 11.165 ( 7.182 -22.079 40.638) 46.803 12.028 ( 7.627 -24.761 -34.066) 42.799 13.748 ( 4.765 2.268 -0.767) 5.333 13.902 ( -7.914 4.428 -0.925) 9.116 ======================= Grid point 393 (115/145) ======================= q-point: (-0.38 -0.56 0.06) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 2.01e-04 2.01e-04 Number of triplets: 1088 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 4.379 ( 14.343 21.331 0.000) 25.705 5.498 ( -28.424 30.185 0.000) 41.461 11.174 ( 14.021 -26.335 -0.000) 29.835 11.277 ( 8.091 -21.675 -0.000) 23.135 13.715 ( 3.433 1.496 0.000) 3.745 14.040 ( -8.705 3.771 -0.000) 9.487 ======================= Grid point 410 (116/145) ======================= q-point: (-0.44 -0.50 0.06) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 2.01e-04 2.01e-04 Number of triplets: 580 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 4.229 ( 0.000 21.028 -0.118) 21.029 4.229 ( 0.000 21.028 0.118) 21.029 11.909 ( 0.000 -18.577 -38.910) 43.117 11.909 ( -0.000 -18.577 38.910) 43.117 13.772 ( 0.000 3.288 -0.017) 3.288 13.772 ( 0.000 3.288 0.017) 3.288 ======================= Grid point 608 (117/145) ======================= q-point: ( 0.38 0.25 0.12) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 2.01e-04 2.01e-04 Number of triplets: 1098 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 3.815 ( -0.000 2.346 29.327) 29.420 4.485 ( -0.000 28.586 17.395) 33.462 7.334 ( -0.000 12.817 48.394) 50.063 13.619 ( 0.000 -20.310 -19.467) 28.133 14.339 ( 0.000 7.596 -9.236) 11.959 14.465 ( 0.000 -6.789 -12.167) 13.933 ======================= Grid point 609 (118/145) ======================= q-point: ( 0.44 0.25 0.12) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 2.01e-04 2.01e-04 Number of triplets: 2048 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 4.091 ( 11.552 2.859 24.978) 27.668 4.945 ( 5.765 22.010 16.567) 28.145 8.083 ( -15.921 15.119 38.212) 44.071 13.118 ( 1.089 -25.145 -21.035) 32.802 14.237 ( 1.988 -2.119 -10.802) 11.186 14.365 ( -3.758 4.575 -7.578) 9.616 ======================= Grid point 610 (119/145) ======================= q-point: ( 0.50 0.25 0.12) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 2.01e-04 2.01e-04 Number of triplets: 2052 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 4.212 ( 18.916 4.200 20.792) 28.422 5.226 ( 15.085 9.835 21.494) 28.040 8.911 ( -27.135 20.500 25.666) 42.606 12.540 ( 1.998 -27.077 -23.576) 35.958 14.099 ( -2.877 -2.296 -9.084) 9.802 14.380 ( -2.700 4.961 -6.412) 8.545 ======================= Grid point 611 (120/145) ======================= q-point: ( 0.56 0.25 0.12) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 2.01e-04 2.01e-04 Number of triplets: 2048 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 4.255 ( 21.221 3.337 19.986) 29.341 5.340 ( 22.545 2.194 25.178) 33.868 9.712 ( -28.871 20.792 12.148) 37.596 11.938 ( 1.266 -23.448 -24.246) 33.753 14.036 ( -5.887 -1.237 -7.612) 9.702 14.389 ( -3.233 2.821 -5.756) 7.179 ======================= Grid point 612 (121/145) ======================= q-point: (-0.38 0.25 0.12) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 2.01e-04 2.01e-04 Number of triplets: 1034 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 4.267 ( 20.866 0.000 20.866) 29.509 5.363 ( 25.799 0.000 25.799) 36.486 10.140 ( -11.309 0.000 -11.309) 15.993 11.586 ( -11.356 0.000 -11.356) 16.060 14.021 ( -6.988 0.000 -6.988) 9.882 14.390 ( -4.570 0.000 -4.570) 6.463 ======================= Grid point 626 (122/145) ======================= q-point: ( 0.44 0.31 0.12) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 2.01e-04 2.01e-04 Number of triplets: 1088 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 4.399 ( -0.000 8.621 20.613) 22.343 4.756 ( -0.000 27.540 6.651) 28.332 8.431 ( -0.000 -1.320 46.857) 46.876 13.185 ( 0.000 -24.699 -18.785) 31.031 14.138 ( -0.000 9.791 -7.906) 12.585 14.184 ( 0.000 -3.840 -11.650) 12.267 ======================= Grid point 627 (123/145) ======================= q-point: ( 0.50 0.31 0.12) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 2.01e-04 2.01e-04 Number of triplets: 2048 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 4.569 ( 21.819 12.644 15.765) 29.740 5.248 ( -13.256 20.099 10.339) 26.203 8.950 ( -6.582 1.578 37.263) 37.873 12.624 ( 2.282 -28.813 -22.385) 36.557 14.009 ( 2.068 -0.616 -8.464) 8.735 14.192 ( -4.786 6.174 -7.099) 10.556 ======================= Grid point 628 (124/145) ======================= q-point: ( 0.56 0.31 0.12) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 2.01e-04 2.01e-04 Number of triplets: 2048 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 4.625 ( 24.585 14.207 14.511) 31.887 5.664 ( -3.610 7.272 16.158) 18.083 9.481 ( -13.106 8.524 24.444) 29.016 11.979 ( 3.681 -27.905 -25.331) 37.867 13.917 ( -1.092 0.228 -6.605) 6.698 14.232 ( -5.342 3.754 -5.965) 8.844 ======================= Grid point 629 (125/145) ======================= q-point: ( 0.62 0.31 0.12) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 2.01e-04 2.01e-04 Number of triplets: 2048 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 4.669 ( 24.308 12.642 14.947) 31.211 5.867 ( 6.473 -4.302 19.727) 21.203 9.927 ( -9.824 6.120 7.210) 13.637 11.409 ( -1.694 -14.441 -21.002) 25.544 13.878 ( -2.628 1.549 -5.942) 6.679 14.268 ( -6.847 0.719 -4.243) 8.087 ======================= Grid point 630 (126/145) ======================= q-point: (-0.31 0.31 0.12) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 2.01e-04 2.01e-04 Number of triplets: 2048 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 4.688 ( 24.093 9.406 14.037) 29.428 5.884 ( 10.379 -13.234 18.032) 24.658 9.796 ( 12.234 -15.646 -15.076) 24.935 11.422 ( -19.674 17.674 -3.909) 26.734 13.877 ( -3.812 3.121 -4.984) 7.008 14.308 ( -8.008 -2.289 -2.362) 8.657 ======================= Grid point 631 (127/145) ======================= q-point: (-0.25 0.31 0.12) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 2.01e-04 2.01e-04 Number of triplets: 2048 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 4.638 ( 25.169 6.628 9.702) 27.777 5.736 ( 8.636 -22.069 10.088) 25.756 9.179 ( 25.568 -17.576 -13.990) 34.035 11.952 ( -23.885 28.403 0.127) 37.111 13.933 ( -5.884 4.780 -2.576) 8.006 14.339 ( -8.080 -5.225 -1.061) 9.680 ======================= Grid point 632 (128/145) ======================= q-point: (-0.19 0.31 0.12) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 2.01e-04 2.01e-04 Number of triplets: 1096 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 4.459 ( 26.941 3.496 0.000) 27.166 5.410 ( 7.540 -27.916 -0.000) 28.917 8.567 ( 34.082 -13.716 0.000) 36.739 12.558 ( -22.746 28.833 0.000) 36.725 14.066 ( -8.640 6.085 -0.000) 10.568 14.347 ( -7.548 -7.667 -0.000) 10.759 ======================= Grid point 643 (129/145) ======================= q-point: ( 0.50 0.38 0.12) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 2.01e-04 2.01e-04 Number of triplets: 1098 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 4.746 ( -0.000 19.069 9.649) 21.371 4.829 ( -0.000 28.350 0.758) 28.360 9.484 ( -0.000 -13.234 44.523) 46.448 12.718 ( 0.000 -28.813 -22.668) 36.660 13.960 ( 0.000 -0.516 -7.232) 7.250 13.984 ( -0.000 8.246 -5.406) 9.860 ======================= Grid point 644 (130/145) ======================= q-point: ( 0.56 0.38 0.12) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 2.01e-04 2.01e-04 Number of triplets: 2048 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 4.817 ( 25.953 23.607 6.517) 35.684 5.433 ( -24.150 22.920 5.709) 33.781 9.800 ( 0.193 -11.824 36.610) 38.473 12.065 ( 3.756 -30.376 -26.618) 40.563 13.860 ( 3.458 0.987 -4.464) 5.732 14.052 ( -6.653 4.281 -4.848) 9.279 ======================= Grid point 645 (131/145) ======================= q-point: ( 0.62 0.38 0.12) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 2.01e-04 2.01e-04 Number of triplets: 2052 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 4.872 ( 25.092 22.895 7.084) 34.699 5.949 ( -15.049 11.330 8.401) 20.626 10.056 ( -0.198 -7.489 25.636) 26.708 11.375 ( 3.713 -24.137 -26.817) 36.270 13.799 ( 1.935 1.750 -3.554) 4.408 14.124 ( -8.357 1.429 -3.199) 9.062 ======================= Grid point 646 (132/145) ======================= q-point: (-0.31 0.38 0.12) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 2.01e-04 2.01e-04 Number of triplets: 2048 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 4.909 ( 24.888 19.873 5.431) 32.309 6.196 ( -4.819 -5.465 7.813) 10.683 10.057 ( 12.712 -17.758 3.700) 22.150 11.031 ( -11.565 3.963 -9.929) 15.749 13.778 ( 0.185 2.898 -2.419) 3.779 14.204 ( -9.437 -0.967 -1.363) 9.584 ======================= Grid point 647 (133/145) ======================= q-point: (-0.25 0.38 0.12) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 2.01e-04 2.01e-04 Number of triplets: 1098 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 4.857 ( 25.574 14.947 0.000) 29.621 6.109 ( 1.823 -19.828 -0.000) 19.912 9.598 ( 22.583 -20.082 0.000) 30.221 11.379 ( -21.742 23.244 0.000) 31.828 13.816 ( -2.490 4.217 0.000) 4.898 14.281 ( -9.313 -3.224 -0.000) 9.855 ======================= Grid point 660 (134/145) ======================= q-point: ( 0.56 0.44 0.12) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 2.01e-04 2.01e-04 Number of triplets: 1088 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 4.834 ( 0.000 30.397 0.340) 30.399 4.865 ( 0.000 27.611 1.442) 27.648 10.470 ( -0.000 -21.914 41.032) 46.518 12.118 ( 0.000 -29.672 -29.628) 41.931 13.856 ( -0.000 1.163 -2.150) 2.444 13.889 ( 0.000 5.113 -2.970) 5.913 ======================= Grid point 661 (135/145) ======================= q-point: ( 0.62 0.44 0.12) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 2.01e-04 2.01e-04 Number of triplets: 2048 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 4.906 ( 24.947 28.808 1.747) 38.148 5.513 ( -26.419 27.802 1.492) 38.382 10.625 ( 3.880 -22.441 34.776) 41.569 11.396 ( 4.088 -28.172 -31.295) 42.305 13.797 ( 5.518 1.743 -1.241) 5.918 13.976 ( -8.674 2.089 -1.672) 9.078 ======================= Grid point 662 (136/145) ======================= q-point: (-0.31 0.44 0.12) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 2.01e-04 2.01e-04 Number of triplets: 1096 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 4.954 ( 24.479 25.887 0.000) 35.628 6.046 ( -18.482 14.532 -0.000) 23.511 10.545 ( 12.956 -26.468 -0.000) 29.469 10.872 ( -4.659 -10.411 -0.000) 11.406 13.758 ( 3.430 2.100 0.000) 4.022 14.088 ( -9.673 0.435 -0.000) 9.682 ======================= Grid point 679 (137/145) ======================= q-point: (-0.38 -0.50 0.12) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 2.01e-04 2.01e-04 Number of triplets: 589 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 4.856 ( 0.000 31.138 -0.196) 31.139 4.856 ( 0.000 31.138 0.196) 31.139 11.360 ( 0.000 -27.266 -36.060) 45.208 11.360 ( -0.000 -27.266 36.060) 45.208 13.845 ( 0.000 2.561 -0.289) 2.577 13.845 ( 0.000 2.561 0.289) 2.577 ======================= Grid point 913 (138/145) ======================= q-point: ( 0.56 0.38 0.19) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 2.01e-04 2.01e-04 Number of triplets: 1088 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 5.022 ( -0.000 2.585 20.862) 21.021 5.516 ( -0.000 29.697 2.509) 29.803 9.328 ( 0.000 1.983 32.199) 32.260 12.020 ( -0.000 -30.646 -24.431) 39.192 13.909 ( 0.000 -3.530 -4.753) 5.921 14.163 ( 0.000 6.817 -8.041) 10.542 ======================= Grid point 914 (139/145) ======================= q-point: ( 0.62 0.38 0.19) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 2.01e-04 2.01e-04 Number of triplets: 2048 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 5.164 ( 15.206 1.719 19.163) 24.524 5.886 ( -3.093 18.035 4.832) 18.926 9.736 ( -4.997 7.110 23.081) 24.662 11.400 ( 0.133 -25.231 -24.094) 34.888 13.840 ( -0.773 -2.229 -2.177) 3.210 14.148 ( -2.963 3.637 -7.905) 9.192 ======================= Grid point 915 (140/145) ======================= q-point: (-0.31 0.38 0.19) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 2.01e-04 2.01e-04 Number of triplets: 1032 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 5.194 ( 18.030 -0.000 18.030) 25.499 6.042 ( 3.416 -0.000 3.416) 4.831 10.001 ( 5.751 -0.000 5.751) 8.132 11.049 ( -12.007 0.000 -12.007) 16.981 13.821 ( -1.289 0.000 -1.289) 1.822 14.139 ( -5.897 0.000 -5.897) 8.339 ======================= Grid point 931 (141/145) ======================= q-point: ( 0.62 0.44 0.19) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 2.01e-04 2.01e-04 Number of triplets: 1096 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 5.388 ( 0.000 14.454 10.813) 18.052 5.551 ( -0.000 29.610 0.690) 29.618 10.055 ( -0.000 -11.039 31.130) 33.029 11.423 ( -0.000 -28.804 -27.526) 39.842 13.851 ( -0.000 -1.312 -0.397) 1.371 13.995 ( -0.000 3.969 -6.234) 7.390 ======================= Grid point 932 (142/145) ======================= q-point: ( 0.69 0.44 0.19) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 2.01e-04 2.01e-04 Number of triplets: 2048 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 5.471 ( 22.155 16.071 6.873) 28.219 5.965 ( -14.436 9.777 1.929) 17.542 10.250 ( 4.058 -8.391 21.016) 22.990 10.857 ( -3.639 -14.996 -21.971) 26.848 13.824 ( 3.360 0.563 0.279) 3.418 14.004 ( -6.958 0.509 -3.877) 7.982 ======================= Grid point 933 (143/145) ======================= q-point: (-0.25 0.44 0.19) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 2.01e-04 2.01e-04 Number of triplets: 1088 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 5.423 ( 22.420 11.570 0.000) 25.230 6.070 ( -5.395 -12.609 -0.000) 13.715 10.067 ( 18.589 -12.367 0.000) 22.327 10.904 ( -19.533 13.625 -0.000) 23.815 13.808 ( 1.787 2.174 0.000) 2.814 14.066 ( -8.809 -2.124 -0.000) 9.061 ======================= Grid point 948 (144/145) ======================= q-point: (-0.31 -0.50 0.19) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 2.01e-04 2.01e-04 Number of triplets: 580 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 5.535 ( 0.000 24.799 -0.857) 24.814 5.535 ( 0.000 24.799 0.857) 24.814 10.759 ( 0.000 -22.157 -29.882) 37.200 10.759 ( -0.000 -22.157 29.882) 37.200 13.885 ( 0.000 1.015 -2.581) 2.773 13.885 ( 0.000 1.015 2.581) 2.773 ======================= Grid point 1216 (145/145) ======================= q-point: (-0.25 -0.50 0.25) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 2.01e-04 2.01e-04 Number of triplets: 299 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 5.848 ( 0.000 0.000 -13.407) 13.407 5.848 ( 0.000 -0.000 13.407) 13.407 10.478 ( 0.000 -0.000 -16.854) 16.854 10.478 ( 0.000 0.000 16.854) 16.854 13.896 ( 0.000 -0.000 -5.474) 5.474 13.896 ( 0.000 -0.000 5.474) 5.474 =================== 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 3/24576 10.0 4218.517 4218.517 4218.517 0.000 0.000 -0.000 3/24576 20.0 6842.974 6842.974 6842.974 0.000 0.000 -0.000 3/24576 30.0 3569.357 3569.357 3569.357 0.000 0.000 -0.000 3/24576 40.0 2313.927 2313.927 2313.927 0.000 0.000 -0.000 3/24576 50.0 1756.171 1756.171 1756.171 0.000 0.000 -0.000 3/24576 60.0 1403.537 1403.537 1403.537 0.000 0.000 -0.000 3/24576 70.0 1127.653 1127.653 1127.653 0.000 0.000 -0.000 3/24576 80.0 906.408 906.408 906.408 0.000 0.000 -0.000 3/24576 90.0 734.837 734.837 734.837 0.000 0.000 -0.000 3/24576 100.0 604.683 604.683 604.683 0.000 0.000 -0.000 3/24576 110.0 506.314 506.314 506.314 0.000 0.000 -0.000 3/24576 120.0 431.383 431.383 431.383 0.000 0.000 -0.000 3/24576 130.0 373.521 373.521 373.521 0.000 0.000 -0.000 3/24576 140.0 328.124 328.124 328.124 0.000 0.000 -0.000 3/24576 150.0 291.923 291.923 291.923 0.000 0.000 -0.000 3/24576 160.0 262.595 262.595 262.595 0.000 0.000 -0.000 3/24576 170.0 238.484 238.484 238.484 0.000 0.000 -0.000 3/24576 180.0 218.388 218.388 218.388 0.000 0.000 -0.000 3/24576 190.0 201.429 201.429 201.429 0.000 0.000 -0.000 3/24576 200.0 186.954 186.954 186.954 0.000 0.000 -0.000 3/24576 210.0 174.470 174.470 174.470 0.000 0.000 -0.000 3/24576 220.0 163.604 163.604 163.604 0.000 0.000 -0.000 3/24576 230.0 154.065 154.065 154.065 0.000 0.000 -0.000 3/24576 240.0 145.627 145.627 145.627 0.000 0.000 -0.000 3/24576 250.0 138.110 138.110 138.110 0.000 0.000 -0.000 3/24576 260.0 131.371 131.371 131.371 0.000 0.000 -0.000 3/24576 270.0 125.296 125.296 125.296 0.000 0.000 -0.000 3/24576 280.0 119.788 119.788 119.788 0.000 0.000 -0.000 3/24576 290.0 114.773 114.773 114.773 0.000 0.000 -0.000 3/24576 300.0 110.185 110.185 110.185 0.000 0.000 -0.000 3/24576 310.0 105.971 105.971 105.971 0.000 0.000 -0.000 3/24576 320.0 102.086 102.086 102.086 0.000 0.000 -0.000 3/24576 330.0 98.492 98.492 98.492 0.000 0.000 -0.000 3/24576 340.0 95.157 95.157 95.157 0.000 0.000 -0.000 3/24576 350.0 92.054 92.054 92.054 0.000 0.000 -0.000 3/24576 360.0 89.157 89.157 89.157 0.000 0.000 -0.000 3/24576 370.0 86.448 86.448 86.448 0.000 0.000 -0.000 3/24576 380.0 83.907 83.907 83.907 0.000 0.000 -0.000 3/24576 390.0 81.518 81.518 81.518 0.000 0.000 -0.000 3/24576 400.0 79.269 79.269 79.269 0.000 0.000 -0.000 3/24576 410.0 77.147 77.147 77.147 0.000 0.000 -0.000 3/24576 420.0 75.141 75.141 75.141 0.000 0.000 -0.000 3/24576 430.0 73.242 73.242 73.242 0.000 0.000 -0.000 3/24576 440.0 71.440 71.440 71.440 0.000 0.000 -0.000 3/24576 450.0 69.730 69.730 69.730 0.000 0.000 -0.000 3/24576 460.0 68.102 68.102 68.102 0.000 0.000 -0.000 3/24576 470.0 66.552 66.552 66.552 0.000 0.000 -0.000 3/24576 480.0 65.074 65.074 65.074 0.000 0.000 -0.000 3/24576 490.0 63.663 63.663 63.663 0.000 0.000 -0.000 3/24576 500.0 62.314 62.314 62.314 0.000 0.000 -0.000 3/24576 510.0 61.023 61.023 61.023 0.000 0.000 -0.000 3/24576 520.0 59.787 59.787 59.787 0.000 0.000 -0.000 3/24576 530.0 58.602 58.602 58.602 0.000 0.000 -0.000 3/24576 540.0 57.464 57.464 57.464 0.000 0.000 -0.000 3/24576 550.0 56.371 56.371 56.371 0.000 0.000 -0.000 3/24576 560.0 55.320 55.320 55.320 0.000 0.000 -0.000 3/24576 570.0 54.309 54.309 54.309 0.000 0.000 -0.000 3/24576 580.0 53.335 53.335 53.335 0.000 0.000 -0.000 3/24576 590.0 52.397 52.397 52.397 0.000 0.000 -0.000 3/24576 600.0 51.492 51.492 51.492 0.000 0.000 -0.000 3/24576 610.0 50.619 50.619 50.619 0.000 0.000 -0.000 3/24576 620.0 49.776 49.776 49.776 0.000 0.000 -0.000 3/24576 630.0 48.961 48.961 48.961 0.000 0.000 -0.000 3/24576 640.0 48.173 48.173 48.173 0.000 0.000 -0.000 3/24576 650.0 47.410 47.410 47.410 0.000 0.000 -0.000 3/24576 660.0 46.672 46.672 46.672 0.000 0.000 -0.000 3/24576 670.0 45.958 45.958 45.958 0.000 0.000 -0.000 3/24576 680.0 45.265 45.265 45.265 0.000 0.000 -0.000 3/24576 690.0 44.593 44.593 44.593 0.000 0.000 -0.000 3/24576 700.0 43.942 43.942 43.942 0.000 0.000 -0.000 3/24576 710.0 43.309 43.309 43.309 0.000 0.000 -0.000 3/24576 720.0 42.695 42.695 42.695 0.000 0.000 -0.000 3/24576 730.0 42.099 42.099 42.099 0.000 0.000 -0.000 3/24576 740.0 41.519 41.519 41.519 0.000 0.000 -0.000 3/24576 750.0 40.955 40.955 40.955 0.000 0.000 -0.000 3/24576 760.0 40.407 40.407 40.407 0.000 0.000 -0.000 3/24576 770.0 39.874 39.874 39.874 0.000 0.000 -0.000 3/24576 780.0 39.354 39.354 39.354 0.000 0.000 -0.000 3/24576 790.0 38.849 38.849 38.849 0.000 0.000 -0.000 3/24576 800.0 38.356 38.356 38.356 0.000 0.000 -0.000 3/24576 810.0 37.876 37.876 37.876 0.000 0.000 -0.000 3/24576 820.0 37.408 37.408 37.408 0.000 0.000 -0.000 3/24576 830.0 36.951 36.951 36.951 0.000 0.000 -0.000 3/24576 840.0 36.506 36.506 36.506 0.000 0.000 -0.000 3/24576 850.0 36.072 36.072 36.072 0.000 0.000 -0.000 3/24576 860.0 35.648 35.648 35.648 0.000 0.000 -0.000 3/24576 870.0 35.234 35.234 35.234 0.000 0.000 -0.000 3/24576 880.0 34.829 34.829 34.829 0.000 0.000 -0.000 3/24576 890.0 34.434 34.434 34.434 0.000 0.000 -0.000 3/24576 900.0 34.048 34.048 34.048 0.000 0.000 -0.000 3/24576 910.0 33.670 33.670 33.670 0.000 0.000 -0.000 3/24576 920.0 33.301 33.301 33.301 0.000 0.000 -0.000 3/24576 930.0 32.941 32.941 32.941 0.000 0.000 -0.000 3/24576 940.0 32.587 32.587 32.587 0.000 0.000 -0.000 3/24576 950.0 32.242 32.242 32.242 0.000 0.000 -0.000 3/24576 960.0 31.904 31.904 31.904 0.000 0.000 -0.000 3/24576 970.0 31.573 31.573 31.573 0.000 0.000 -0.000 3/24576 980.0 31.249 31.249 31.249 0.000 0.000 -0.000 3/24576 990.0 30.931 30.931 30.931 0.000 0.000 -0.000 3/24576 1000.0 30.620 30.620 30.620 0.000 0.000 -0.000 3/24576 Thermal conductivity related properties were written into "kappa-m161616.hdf5". Summary of calculation was written in "phono3py.yaml". -------------------------[time 2026-01-07 18:30:27]------------------------- _ ___ _ __ __| | / _ \ '_ \ / _` | | __/ | | | (_| | \___|_| |_|\__,_|