----------------------------- ------- calculate fc2 ------- ----------------------------- _ _ __ | |__ ___ _ __ ___ _ __ _ _ | '_ \| '_ \ / _ \| '_ \ / _ \ | '_ \| | | | | |_) | | | | (_) | | | | (_) || |_) | |_| | | .__/|_| |_|\___/|_| |_|\___(_) .__/ \__, | |_| |_| |___/ 2.47.1 -------------------------[time 2026-01-08 00:12:48]------------------------- 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: F-43m (216) Number of symmetry operations in supercell: 768 ------------------------------ primitive cell ------------------------------ Lattice vectors: a 0.000000000000000 2.825611160000000 2.825611160000000 b 2.825611160000000 0.000000000000000 2.825611160000000 c 2.825611160000000 2.825611160000000 0.000000000000000 Atomic positions (fractional): *1 Mg 0.00000000000000 0.00000000000000 0.00000000000000 24.305 *2 S 0.25000000000000 0.25000000000000 0.25000000000000 32.065 -------------------------------- unit cell --------------------------------- Lattice vectors: a 5.651222320000000 0.000000000000000 0.000000000000000 b 0.000000000000000 5.651222320000000 0.000000000000000 c 0.000000000000000 0.000000000000000 5.651222320000000 Atomic positions (fractional): *1 Mg 0.00000000000000 0.00000000000000 0.00000000000000 24.305 > 1 2 Mg 0.00000000000000 0.50000000000000 0.50000000000000 24.305 > 1 3 Mg 0.50000000000000 0.00000000000000 0.50000000000000 24.305 > 1 4 Mg 0.50000000000000 0.50000000000000 0.00000000000000 24.305 > 1 *5 S 0.25000000000000 0.75000000000000 0.75000000000000 32.065 > 2 6 S 0.25000000000000 0.25000000000000 0.25000000000000 32.065 > 2 7 S 0.75000000000000 0.75000000000000 0.25000000000000 32.065 > 2 8 S 0.75000000000000 0.25000000000000 0.75000000000000 32.065 > 2 -------------------------------- super cell -------------------------------- Lattice vectors: a 11.302444639999999 0.000000000000000 0.000000000000000 b 0.000000000000000 11.302444639999999 0.000000000000000 c 0.000000000000000 0.000000000000000 11.302444639999999 Atomic positions (fractional): *1 Mg 0.00000000000000 0.00000000000000 0.00000000000000 24.305 > 1 2 Mg 0.50000000000000 0.00000000000000 0.00000000000000 24.305 > 1 3 Mg 0.00000000000000 0.50000000000000 0.00000000000000 24.305 > 1 4 Mg 0.50000000000000 0.50000000000000 0.00000000000000 24.305 > 1 5 Mg 0.00000000000000 0.00000000000000 0.50000000000000 24.305 > 1 6 Mg 0.50000000000000 0.00000000000000 0.50000000000000 24.305 > 1 7 Mg 0.00000000000000 0.50000000000000 0.50000000000000 24.305 > 1 8 Mg 0.50000000000000 0.50000000000000 0.50000000000000 24.305 > 1 9 Mg 0.00000000000000 0.25000000000000 0.25000000000000 24.305 > 1 10 Mg 0.50000000000000 0.25000000000000 0.25000000000000 24.305 > 1 11 Mg 0.00000000000000 0.75000000000000 0.25000000000000 24.305 > 1 12 Mg 0.50000000000000 0.75000000000000 0.25000000000000 24.305 > 1 13 Mg 0.00000000000000 0.25000000000000 0.75000000000000 24.305 > 1 14 Mg 0.50000000000000 0.25000000000000 0.75000000000000 24.305 > 1 15 Mg 0.00000000000000 0.75000000000000 0.75000000000000 24.305 > 1 16 Mg 0.50000000000000 0.75000000000000 0.75000000000000 24.305 > 1 17 Mg 0.25000000000000 0.00000000000000 0.25000000000000 24.305 > 1 18 Mg 0.75000000000000 0.00000000000000 0.25000000000000 24.305 > 1 19 Mg 0.25000000000000 0.50000000000000 0.25000000000000 24.305 > 1 20 Mg 0.75000000000000 0.50000000000000 0.25000000000000 24.305 > 1 21 Mg 0.25000000000000 0.00000000000000 0.75000000000000 24.305 > 1 22 Mg 0.75000000000000 0.00000000000000 0.75000000000000 24.305 > 1 23 Mg 0.25000000000000 0.50000000000000 0.75000000000000 24.305 > 1 24 Mg 0.75000000000000 0.50000000000000 0.75000000000000 24.305 > 1 25 Mg 0.25000000000000 0.25000000000000 0.00000000000000 24.305 > 1 26 Mg 0.75000000000000 0.25000000000000 0.00000000000000 24.305 > 1 27 Mg 0.25000000000000 0.75000000000000 0.00000000000000 24.305 > 1 28 Mg 0.75000000000000 0.75000000000000 0.00000000000000 24.305 > 1 29 Mg 0.25000000000000 0.25000000000000 0.50000000000000 24.305 > 1 30 Mg 0.75000000000000 0.25000000000000 0.50000000000000 24.305 > 1 31 Mg 0.25000000000000 0.75000000000000 0.50000000000000 24.305 > 1 32 Mg 0.75000000000000 0.75000000000000 0.50000000000000 24.305 > 1 *33 S 0.12500000000000 0.37500000000000 0.37500000000000 32.065 > 2 34 S 0.62500000000000 0.37500000000000 0.37500000000000 32.065 > 2 35 S 0.12500000000000 0.87500000000000 0.37500000000000 32.065 > 2 36 S 0.62500000000000 0.87500000000000 0.37500000000000 32.065 > 2 37 S 0.12500000000000 0.37500000000000 0.87500000000000 32.065 > 2 38 S 0.62500000000000 0.37500000000000 0.87500000000000 32.065 > 2 39 S 0.12500000000000 0.87500000000000 0.87500000000000 32.065 > 2 40 S 0.62500000000000 0.87500000000000 0.87500000000000 32.065 > 2 41 S 0.12500000000000 0.12500000000000 0.12500000000000 32.065 > 2 42 S 0.62500000000000 0.12500000000000 0.12500000000000 32.065 > 2 43 S 0.12500000000000 0.62500000000000 0.12500000000000 32.065 > 2 44 S 0.62500000000000 0.62500000000000 0.12500000000000 32.065 > 2 45 S 0.12500000000000 0.12500000000000 0.62500000000000 32.065 > 2 46 S 0.62500000000000 0.12500000000000 0.62500000000000 32.065 > 2 47 S 0.12500000000000 0.62500000000000 0.62500000000000 32.065 > 2 48 S 0.62500000000000 0.62500000000000 0.62500000000000 32.065 > 2 49 S 0.37500000000000 0.37500000000000 0.12500000000000 32.065 > 2 50 S 0.87500000000000 0.37500000000000 0.12500000000000 32.065 > 2 51 S 0.37500000000000 0.87500000000000 0.12500000000000 32.065 > 2 52 S 0.87500000000000 0.87500000000000 0.12500000000000 32.065 > 2 53 S 0.37500000000000 0.37500000000000 0.62500000000000 32.065 > 2 54 S 0.87500000000000 0.37500000000000 0.62500000000000 32.065 > 2 55 S 0.37500000000000 0.87500000000000 0.62500000000000 32.065 > 2 56 S 0.87500000000000 0.87500000000000 0.62500000000000 32.065 > 2 57 S 0.37500000000000 0.12500000000000 0.37500000000000 32.065 > 2 58 S 0.87500000000000 0.12500000000000 0.37500000000000 32.065 > 2 59 S 0.37500000000000 0.62500000000000 0.37500000000000 32.065 > 2 60 S 0.87500000000000 0.62500000000000 0.37500000000000 32.065 > 2 61 S 0.37500000000000 0.12500000000000 0.87500000000000 32.065 > 2 62 S 0.87500000000000 0.12500000000000 0.87500000000000 32.065 > 2 63 S 0.37500000000000 0.62500000000000 0.87500000000000 32.065 > 2 64 S 0.87500000000000 0.62500000000000 0.87500000000000 32.065 > 2 ---------------------------------------------------------------------------- NAC parameters were read from "phonopy_mlp_eval_fc2_dataset.yaml.xz". --------------------------- Dielectric constant ---------------------------- 4.1501627 0.0000000 0.0000000 0.0000000 4.1501627 0.0000000 0.0000000 0.0000000 4.1501627 -------------------------- Born effective charges -------------------------- 1 Mg 1.8887353 0.0000000 0.0000000 0.0000000 1.8887353 0.0000000 0.0000000 0.0000000 1.8887353 2 S -1.8887353 0.0000000 0.0000000 0.0000000 -1.8887353 0.0000000 0.0000000 0.0000000 -1.8887353 ---------------------------------------------------------------------------- Displacement-force dataset was read from "phonopy_mlp_eval_fc2_dataset.yaml.xz". -------------------------------- Symfc start ------------------------------- Symfc version 1.5.4 (https://github.com/symfc/symfc) Citation: A. Seko and A. Togo, Phys. Rev. B, 110, 214302 (2024) Computing [2] order force constants. Permutation basis: 192/192 Permutation basis: 852/852 Construct permutation basis matrix. Finding block diagonal structure in projector. Using scipy connected_components. Rank of projector: 42 Number of blocks in projector: 42 Finding block diagonal structure in projector. Using scipy connected_components. Number of blocks in projector (Sum rule): 2 --- Eigsh_solver_block: 1 / 2 --- Block_size: 26 Use standard eigh solver. --- Eigsh_solver_block: 2 / 2 --- Block_size: 16 Use standard eigh solver. Tree of FC basis block matrices: - (42, 40), data: False |-- (16, 16), data: True |-- (26, 24), data: True ----- Solver_atoms: 1 -- 64 / 64 Time (Solver_compr_matrix_reshape): 0.003 Solver_block: 80 / 80 - Time: 0.007 Solver: Calculate X.T @ X and X.T @ y (disp @ compr @ eigvecs).T @ (disp @ compr @ eigvecs): 0.010 --------------------------------- Symfc end -------------------------------- Max drift of force constants: 0.00000000 (xx) 0.00000000 (xx) Permutation basis: 192/192 Permutation basis: 852/852 Construct permutation basis matrix. Finding block diagonal structure in projector. Using scipy connected_components. Rank of projector: 42 Number of blocks in projector: 42 Finding block diagonal structure in projector. Using scipy connected_components. Number of blocks in projector (Sum rule): 2 --- Eigsh_solver_block: 1 / 2 --- Block_size: 26 Use standard eigh solver. --- Eigsh_solver_block: 2 / 2 --- Block_size: 16 Use standard eigh solver. Tree of FC basis block matrices: - (42, 40), data: False |-- (16, 16), data: True |-- (26, 24), data: True Max drift after symmetrization by symfc projector: 0.00000000 (xx) 0.00000000 (xx) Force constants are written into "force_constants.hdf5". ---------------------------------------------------------------------------- One of the following run modes may be specified for phonon calculations. - Mesh sampling (MESH, --mesh) - Q-points (QPOINTS, --qpoints) - Band structure (BAND, --band) - Animation (ANIME, --anime) - Modulation (MODULATION, --modulation) - Characters of Irreps (IRREPS, --irreps) - Create displacements (CREATE_DISPLACEMENTS, -d) ---------------------------------------------------------------------------- Summary of calculation was written in "phonopy.yaml". -------------------------[time 2026-01-08 00:12:51]------------------------- _ ___ _ __ __| | / _ \ '_ \ / _` | | __/ | | | (_| | \___|_| |_|\__,_| ---------------------------- ------ calculate fc3 ------- ---------------------------- _ _____ _ __ | |__ ___ _ __ ___|___ / _ __ _ _ | '_ \| '_ \ / _ \| '_ \ / _ \ |_ \| '_ \| | | | | |_) | | | | (_) | | | | (_) |__) | |_) | |_| | | .__/|_| |_|\___/|_| |_|\___/____/| .__/ \__, | |_| |_| |___/ 3.23.0 -------------------------[time 2026-01-08 00:12:52]------------------------- 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: F-43m (216) ------------------------------ primitive cell ------------------------------ Lattice vectors: a 0.000000000000000 2.825611160000000 2.825611160000000 b 2.825611160000000 0.000000000000000 2.825611160000000 c 2.825611160000000 2.825611160000000 0.000000000000000 Atomic positions (fractional): 1 Mg 0.00000000000000 0.00000000000000 0.00000000000000 24.305 2 S 0.25000000000000 0.25000000000000 0.25000000000000 32.065 -------------------------------- supercell --------------------------------- Lattice vectors: a 11.302444639999999 0.000000000000000 0.000000000000000 b 0.000000000000000 11.302444639999999 0.000000000000000 c 0.000000000000000 0.000000000000000 11.302444639999999 Atomic positions (fractional): 1 Mg 0.00000000000000 0.00000000000000 0.00000000000000 24.305 > 1 2 Mg 0.50000000000000 0.00000000000000 0.00000000000000 24.305 > 1 3 Mg 0.00000000000000 0.50000000000000 0.00000000000000 24.305 > 1 4 Mg 0.50000000000000 0.50000000000000 0.00000000000000 24.305 > 1 5 Mg 0.00000000000000 0.00000000000000 0.50000000000000 24.305 > 1 6 Mg 0.50000000000000 0.00000000000000 0.50000000000000 24.305 > 1 7 Mg 0.00000000000000 0.50000000000000 0.50000000000000 24.305 > 1 8 Mg 0.50000000000000 0.50000000000000 0.50000000000000 24.305 > 1 9 Mg 0.00000000000000 0.25000000000000 0.25000000000000 24.305 > 1 10 Mg 0.50000000000000 0.25000000000000 0.25000000000000 24.305 > 1 11 Mg 0.00000000000000 0.75000000000000 0.25000000000000 24.305 > 1 12 Mg 0.50000000000000 0.75000000000000 0.25000000000000 24.305 > 1 13 Mg 0.00000000000000 0.25000000000000 0.75000000000000 24.305 > 1 14 Mg 0.50000000000000 0.25000000000000 0.75000000000000 24.305 > 1 15 Mg 0.00000000000000 0.75000000000000 0.75000000000000 24.305 > 1 16 Mg 0.50000000000000 0.75000000000000 0.75000000000000 24.305 > 1 17 Mg 0.25000000000000 0.00000000000000 0.25000000000000 24.305 > 1 18 Mg 0.75000000000000 0.00000000000000 0.25000000000000 24.305 > 1 19 Mg 0.25000000000000 0.50000000000000 0.25000000000000 24.305 > 1 20 Mg 0.75000000000000 0.50000000000000 0.25000000000000 24.305 > 1 21 Mg 0.25000000000000 0.00000000000000 0.75000000000000 24.305 > 1 22 Mg 0.75000000000000 0.00000000000000 0.75000000000000 24.305 > 1 23 Mg 0.25000000000000 0.50000000000000 0.75000000000000 24.305 > 1 24 Mg 0.75000000000000 0.50000000000000 0.75000000000000 24.305 > 1 25 Mg 0.25000000000000 0.25000000000000 0.00000000000000 24.305 > 1 26 Mg 0.75000000000000 0.25000000000000 0.00000000000000 24.305 > 1 27 Mg 0.25000000000000 0.75000000000000 0.00000000000000 24.305 > 1 28 Mg 0.75000000000000 0.75000000000000 0.00000000000000 24.305 > 1 29 Mg 0.25000000000000 0.25000000000000 0.50000000000000 24.305 > 1 30 Mg 0.75000000000000 0.25000000000000 0.50000000000000 24.305 > 1 31 Mg 0.25000000000000 0.75000000000000 0.50000000000000 24.305 > 1 32 Mg 0.75000000000000 0.75000000000000 0.50000000000000 24.305 > 1 33 S 0.12500000000000 0.37500000000000 0.37500000000000 32.065 > 33 34 S 0.62500000000000 0.37500000000000 0.37500000000000 32.065 > 33 35 S 0.12500000000000 0.87500000000000 0.37500000000000 32.065 > 33 36 S 0.62500000000000 0.87500000000000 0.37500000000000 32.065 > 33 37 S 0.12500000000000 0.37500000000000 0.87500000000000 32.065 > 33 38 S 0.62500000000000 0.37500000000000 0.87500000000000 32.065 > 33 39 S 0.12500000000000 0.87500000000000 0.87500000000000 32.065 > 33 40 S 0.62500000000000 0.87500000000000 0.87500000000000 32.065 > 33 41 S 0.12500000000000 0.12500000000000 0.12500000000000 32.065 > 33 42 S 0.62500000000000 0.12500000000000 0.12500000000000 32.065 > 33 43 S 0.12500000000000 0.62500000000000 0.12500000000000 32.065 > 33 44 S 0.62500000000000 0.62500000000000 0.12500000000000 32.065 > 33 45 S 0.12500000000000 0.12500000000000 0.62500000000000 32.065 > 33 46 S 0.62500000000000 0.12500000000000 0.62500000000000 32.065 > 33 47 S 0.12500000000000 0.62500000000000 0.62500000000000 32.065 > 33 48 S 0.62500000000000 0.62500000000000 0.62500000000000 32.065 > 33 49 S 0.37500000000000 0.37500000000000 0.12500000000000 32.065 > 33 50 S 0.87500000000000 0.37500000000000 0.12500000000000 32.065 > 33 51 S 0.37500000000000 0.87500000000000 0.12500000000000 32.065 > 33 52 S 0.87500000000000 0.87500000000000 0.12500000000000 32.065 > 33 53 S 0.37500000000000 0.37500000000000 0.62500000000000 32.065 > 33 54 S 0.87500000000000 0.37500000000000 0.62500000000000 32.065 > 33 55 S 0.37500000000000 0.87500000000000 0.62500000000000 32.065 > 33 56 S 0.87500000000000 0.87500000000000 0.62500000000000 32.065 > 33 57 S 0.37500000000000 0.12500000000000 0.37500000000000 32.065 > 33 58 S 0.87500000000000 0.12500000000000 0.37500000000000 32.065 > 33 59 S 0.37500000000000 0.62500000000000 0.37500000000000 32.065 > 33 60 S 0.87500000000000 0.62500000000000 0.37500000000000 32.065 > 33 61 S 0.37500000000000 0.12500000000000 0.87500000000000 32.065 > 33 62 S 0.87500000000000 0.12500000000000 0.87500000000000 32.065 > 33 63 S 0.37500000000000 0.62500000000000 0.87500000000000 32.065 > 33 64 S 0.87500000000000 0.62500000000000 0.87500000000000 32.065 > 33 ---------------------------------------------------------------------------- NAC parameters were read from "phono3py_mlp_eval_fc3_disp.yaml.xz". --------------------------- Dielectric constant ---------------------------- 4.1501627 0.0000000 0.0000000 0.0000000 4.1501627 0.0000000 0.0000000 0.0000000 4.1501627 -------------------------- Born effective charges -------------------------- 1 Mg 1.8887353 0.0000000 0.0000000 0.0000000 1.8887353 0.0000000 0.0000000 0.0000000 1.8887353 2 S -1.8887353 0.0000000 0.0000000 0.0000000 -1.8887353 0.0000000 0.0000000 0.0000000 -1.8887353 ---------------------------------------------------------------------------- Sets of supercell forces were read from "FORCES_FC3.xz". Displacement dataset for fc3 was read from "phono3py_mlp_eval_fc3_disp.yaml.xz". ----------------------------- Force constants ------------------------------ Computing fc3[ 1, x, x ] using numpy.linalg.pinv. Displacements (in Angstrom): [ 0.0100 0.0000 0.0000] [-0.0100 0.0000 0.0000] Computing fc3[ 33, x, x ] using numpy.linalg.pinv. Displacements (in Angstrom): [ 0.0100 0.0000 0.0000] [-0.0100 0.0000 0.0000] Expanding fc3. Symmetrizing fc3 by traditional approach (N=3). Symmetrizing fc2 by traditional approach (N=3). Max drift of fc3: -0.00000007 (xyz) -0.00000007 (xyz) -0.00000007 (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 2026-01-08 00:12:53]------------------------- _ ___ _ __ __| | / _ \ '_ \ / _` | | __/ | | | (_| | \___|_| |_|\__,_| ---------------------------- ------ calculate LTC ------- ---------------------------- _ _____ _ __ | |__ ___ _ __ ___|___ / _ __ _ _ | '_ \| '_ \ / _ \| '_ \ / _ \ |_ \| '_ \| | | | | |_) | | | | (_) | | | | (_) |__) | |_) | |_| | | .__/|_| |_|\___/|_| |_|\___/____/| .__/ \__, | |_| |_| |___/ 3.23.0 -------------------------[time 2026-01-08 00:12:53]------------------------- 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: F-43m (216) ------------------------------ primitive cell ------------------------------ Lattice vectors: a 0.000000000000000 2.825611160000000 2.825611160000000 b 2.825611160000000 0.000000000000000 2.825611160000000 c 2.825611160000000 2.825611160000000 0.000000000000000 Atomic positions (fractional): 1 Mg 0.00000000000000 0.00000000000000 0.00000000000000 24.305 2 S 0.25000000000000 0.25000000000000 0.25000000000000 32.065 -------------------------------- supercell --------------------------------- Lattice vectors: a 11.302444639999999 0.000000000000000 0.000000000000000 b 0.000000000000000 11.302444639999999 0.000000000000000 c 0.000000000000000 0.000000000000000 11.302444639999999 Atomic positions (fractional): 1 Mg 0.00000000000000 0.00000000000000 0.00000000000000 24.305 > 1 2 Mg 0.50000000000000 0.00000000000000 0.00000000000000 24.305 > 1 3 Mg 0.00000000000000 0.50000000000000 0.00000000000000 24.305 > 1 4 Mg 0.50000000000000 0.50000000000000 0.00000000000000 24.305 > 1 5 Mg 0.00000000000000 0.00000000000000 0.50000000000000 24.305 > 1 6 Mg 0.50000000000000 0.00000000000000 0.50000000000000 24.305 > 1 7 Mg 0.00000000000000 0.50000000000000 0.50000000000000 24.305 > 1 8 Mg 0.50000000000000 0.50000000000000 0.50000000000000 24.305 > 1 9 Mg 0.00000000000000 0.25000000000000 0.25000000000000 24.305 > 1 10 Mg 0.50000000000000 0.25000000000000 0.25000000000000 24.305 > 1 11 Mg 0.00000000000000 0.75000000000000 0.25000000000000 24.305 > 1 12 Mg 0.50000000000000 0.75000000000000 0.25000000000000 24.305 > 1 13 Mg 0.00000000000000 0.25000000000000 0.75000000000000 24.305 > 1 14 Mg 0.50000000000000 0.25000000000000 0.75000000000000 24.305 > 1 15 Mg 0.00000000000000 0.75000000000000 0.75000000000000 24.305 > 1 16 Mg 0.50000000000000 0.75000000000000 0.75000000000000 24.305 > 1 17 Mg 0.25000000000000 0.00000000000000 0.25000000000000 24.305 > 1 18 Mg 0.75000000000000 0.00000000000000 0.25000000000000 24.305 > 1 19 Mg 0.25000000000000 0.50000000000000 0.25000000000000 24.305 > 1 20 Mg 0.75000000000000 0.50000000000000 0.25000000000000 24.305 > 1 21 Mg 0.25000000000000 0.00000000000000 0.75000000000000 24.305 > 1 22 Mg 0.75000000000000 0.00000000000000 0.75000000000000 24.305 > 1 23 Mg 0.25000000000000 0.50000000000000 0.75000000000000 24.305 > 1 24 Mg 0.75000000000000 0.50000000000000 0.75000000000000 24.305 > 1 25 Mg 0.25000000000000 0.25000000000000 0.00000000000000 24.305 > 1 26 Mg 0.75000000000000 0.25000000000000 0.00000000000000 24.305 > 1 27 Mg 0.25000000000000 0.75000000000000 0.00000000000000 24.305 > 1 28 Mg 0.75000000000000 0.75000000000000 0.00000000000000 24.305 > 1 29 Mg 0.25000000000000 0.25000000000000 0.50000000000000 24.305 > 1 30 Mg 0.75000000000000 0.25000000000000 0.50000000000000 24.305 > 1 31 Mg 0.25000000000000 0.75000000000000 0.50000000000000 24.305 > 1 32 Mg 0.75000000000000 0.75000000000000 0.50000000000000 24.305 > 1 33 S 0.12500000000000 0.37500000000000 0.37500000000000 32.065 > 33 34 S 0.62500000000000 0.37500000000000 0.37500000000000 32.065 > 33 35 S 0.12500000000000 0.87500000000000 0.37500000000000 32.065 > 33 36 S 0.62500000000000 0.87500000000000 0.37500000000000 32.065 > 33 37 S 0.12500000000000 0.37500000000000 0.87500000000000 32.065 > 33 38 S 0.62500000000000 0.37500000000000 0.87500000000000 32.065 > 33 39 S 0.12500000000000 0.87500000000000 0.87500000000000 32.065 > 33 40 S 0.62500000000000 0.87500000000000 0.87500000000000 32.065 > 33 41 S 0.12500000000000 0.12500000000000 0.12500000000000 32.065 > 33 42 S 0.62500000000000 0.12500000000000 0.12500000000000 32.065 > 33 43 S 0.12500000000000 0.62500000000000 0.12500000000000 32.065 > 33 44 S 0.62500000000000 0.62500000000000 0.12500000000000 32.065 > 33 45 S 0.12500000000000 0.12500000000000 0.62500000000000 32.065 > 33 46 S 0.62500000000000 0.12500000000000 0.62500000000000 32.065 > 33 47 S 0.12500000000000 0.62500000000000 0.62500000000000 32.065 > 33 48 S 0.62500000000000 0.62500000000000 0.62500000000000 32.065 > 33 49 S 0.37500000000000 0.37500000000000 0.12500000000000 32.065 > 33 50 S 0.87500000000000 0.37500000000000 0.12500000000000 32.065 > 33 51 S 0.37500000000000 0.87500000000000 0.12500000000000 32.065 > 33 52 S 0.87500000000000 0.87500000000000 0.12500000000000 32.065 > 33 53 S 0.37500000000000 0.37500000000000 0.62500000000000 32.065 > 33 54 S 0.87500000000000 0.37500000000000 0.62500000000000 32.065 > 33 55 S 0.37500000000000 0.87500000000000 0.62500000000000 32.065 > 33 56 S 0.87500000000000 0.87500000000000 0.62500000000000 32.065 > 33 57 S 0.37500000000000 0.12500000000000 0.37500000000000 32.065 > 33 58 S 0.87500000000000 0.12500000000000 0.37500000000000 32.065 > 33 59 S 0.37500000000000 0.62500000000000 0.37500000000000 32.065 > 33 60 S 0.87500000000000 0.62500000000000 0.37500000000000 32.065 > 33 61 S 0.37500000000000 0.12500000000000 0.87500000000000 32.065 > 33 62 S 0.87500000000000 0.12500000000000 0.87500000000000 32.065 > 33 63 S 0.37500000000000 0.62500000000000 0.87500000000000 32.065 > 33 64 S 0.87500000000000 0.62500000000000 0.87500000000000 32.065 > 33 ---------------------------------------------------------------------------- NAC parameters were read from "phono3py.yaml". --------------------------- Dielectric constant ---------------------------- 4.1501627 0.0000000 0.0000000 0.0000000 4.1501627 0.0000000 0.0000000 0.0000000 4.1501627 -------------------------- Born effective charges -------------------------- 1 Mg 1.8887353 0.0000000 0.0000000 0.0000000 1.8887353 0.0000000 0.0000000 0.0000000 1.8887353 2 S -1.8887353 0.0000000 0.0000000 0.0000000 -1.8887353 0.0000000 0.0000000 0.0000000 -1.8887353 ---------------------------------------------------------------------------- fc3 was read from "fc3.hdf5". fc2 was read from "fc2.hdf5". ----------------------------- Force constants ------------------------------ Max drift of fc3: -0.00000007 (xyz) -0.00000007 (xyz) -0.00000007 (xyz) Max drift of fc2: 0.00000000 (xx) 0.00000000 (xx) --------------------------- Calculation settings --------------------------- Non-analytical term correction (NAC): True NAC unit conversion factor: 14.39965 BZ integration: Tetrahedron-method Temperature: 0.0 10.0 20.0 30.0 40.0 ... 1000.0 Cutoff frequency: 0.01 Frequency conversion factor to THz: 15.63330 Length for sampling mesh generation: 50.00 Generating grid system ... [ 15 15 15 ] 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: 1.17, Number of G-points: 307, Lambda: 0.25 Running harmonic phonon calculations... -------------------- Lattice thermal conductivity (RTA) -------------------- ======================= Grid point 0 (1/120) ======================= q-point: ( 0.00 0.00 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 7.40e-04 1.65e-04 Number of triplets: 120 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 10.018 ( 0.000 0.000 0.000) 0.000 10.018 ( -0.000 0.000 -0.000) 0.000 10.018 ( 0.000 0.000 0.000) 0.000 ======================= Grid point 1 (2/120) ======================= q-point: ( 0.07 0.00 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 7.40e-04 1.65e-04 Number of triplets: 344 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.573 ( -15.752 15.752 15.752) 27.283 0.573 ( -15.752 15.752 15.752) 27.283 1.435 ( -40.125 40.125 40.125) 69.499 10.022 ( -0.178 0.178 0.178) 0.308 10.022 ( -0.178 0.178 0.178) 0.308 12.633 ( 3.820 -3.820 -3.820) 6.617 ======================= Grid point 2 (3/120) ======================= q-point: ( 0.13 0.00 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 7.40e-04 1.65e-04 Number of triplets: 344 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.101 ( -13.861 13.861 13.861) 24.008 1.101 ( -13.861 13.861 13.861) 24.008 2.826 ( -38.339 38.339 38.339) 66.404 10.028 ( -0.131 0.131 0.131) 0.228 10.028 ( -0.131 0.131 0.131) 0.228 12.433 ( 7.382 -7.382 -7.382) 12.786 ======================= Grid point 3 (4/120) ======================= q-point: ( 0.20 0.00 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 7.40e-04 1.65e-04 Number of triplets: 344 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.545 ( -11.168 11.168 11.168) 19.343 1.545 ( -11.168 11.168 11.168) 19.343 4.139 ( -35.710 35.710 35.710) 61.852 10.028 ( 0.162 -0.162 -0.162) 0.280 10.028 ( 0.162 -0.162 -0.162) 0.280 12.116 ( 10.482 -10.482 -10.482) 18.156 ======================= Grid point 4 (5/120) ======================= q-point: ( 0.27 0.00 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 7.40e-04 1.65e-04 Number of triplets: 344 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.888 ( -8.198 8.198 8.198) 14.199 1.888 ( -8.198 8.198 8.198) 14.199 5.348 ( -32.541 32.541 32.541) 56.363 10.016 ( 0.515 -0.515 -0.515) 0.892 10.016 ( 0.515 -0.515 -0.515) 0.892 11.698 ( 13.004 -13.004 -13.004) 22.523 ======================= Grid point 5 (6/120) ======================= q-point: ( 0.33 0.00 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 7.40e-04 1.65e-04 Number of triplets: 344 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.127 ( -5.403 5.403 5.403) 9.359 2.127 ( -5.403 5.403 5.403) 9.359 6.435 ( -28.758 28.758 28.758) 49.809 9.994 ( 0.696 -0.696 -0.696) 1.206 9.994 ( 0.696 -0.696 -0.696) 1.206 11.204 ( 14.751 -14.751 -14.751) 25.550 ======================= Grid point 6 (7/120) ======================= q-point: ( 0.40 0.00 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 7.40e-04 1.65e-04 Number of triplets: 344 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.275 ( -3.004 3.004 3.004) 5.203 2.275 ( -3.004 3.004 3.004) 5.203 7.363 ( -23.132 23.132 23.132) 40.065 9.970 ( 0.587 -0.587 -0.587) 1.016 9.970 ( 0.587 -0.587 -0.587) 1.016 10.675 ( 14.637 -14.637 -14.637) 25.352 ======================= Grid point 7 (8/120) ======================= q-point: ( 0.47 0.00 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 7.40e-04 1.65e-04 Number of triplets: 344 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.344 ( -0.956 0.956 0.956) 1.656 2.344 ( -0.956 0.956 0.956) 1.656 7.995 ( -10.737 10.737 10.737) 18.598 9.955 ( 0.227 -0.227 -0.227) 0.394 9.955 ( 0.227 -0.227 -0.227) 0.394 10.244 ( 7.879 -7.879 -7.879) 13.647 ======================= Grid point 16 (9/120) ======================= q-point: ( 0.07 0.07 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 7.40e-04 1.65e-04 Number of triplets: 288 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.838 ( 0.000 -0.000 34.664) 34.664 0.838 ( 0.000 -0.000 34.664) 34.664 1.373 ( 0.000 -0.000 57.993) 57.993 10.009 ( -0.000 0.000 -0.757) 0.757 10.009 ( -0.000 0.000 -0.757) 0.757 12.646 ( -0.000 0.000 -4.598) 4.598 ======================= Grid point 17 (10/120) ======================= q-point: ( 0.13 0.07 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 7.40e-04 1.65e-04 Number of triplets: 904 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.246 ( 0.501 -0.501 34.537) 34.544 1.281 ( -3.487 3.487 31.018) 31.407 2.450 ( -30.220 30.220 46.544) 63.189 10.004 ( -0.446 0.446 -1.069) 1.241 10.019 ( -1.252 1.252 -0.808) 1.946 12.504 ( 5.720 -5.720 -7.263) 10.871 ======================= Grid point 18 (11/120) ======================= q-point: ( 0.20 0.07 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 7.40e-04 1.65e-04 Number of triplets: 904 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.629 ( 0.472 -0.472 31.996) 32.003 1.702 ( -3.235 3.235 26.160) 26.557 3.724 ( -34.208 34.208 38.256) 61.675 10.003 ( -0.577 0.577 -1.329) 1.559 10.037 ( -0.655 0.655 -0.306) 0.975 12.219 ( 9.231 -9.231 -10.664) 16.857 ======================= Grid point 19 (12/120) ======================= q-point: ( 0.27 0.07 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 7.40e-04 1.65e-04 Number of triplets: 904 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.968 ( 1.267 -1.267 28.543) 28.599 2.040 ( -1.519 1.519 21.358) 21.466 4.941 ( -33.313 33.313 32.506) 57.238 9.997 ( -0.373 0.373 -1.491) 1.582 10.039 ( 0.398 -0.398 0.161) 0.586 11.826 ( 11.696 -11.696 -13.875) 21.590 ======================= Grid point 20 (13/120) ======================= q-point: ( 0.33 0.07 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 7.40e-04 1.65e-04 Number of triplets: 904 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.239 ( 3.023 -3.023 25.839) 26.190 2.276 ( 0.612 -0.612 16.927) 16.949 6.054 ( -30.905 30.905 27.301) 51.532 9.985 ( -0.051 0.051 -1.523) 1.525 10.024 ( 1.191 -1.191 0.551) 1.773 11.349 ( 13.415 -13.415 -16.312) 25.019 ======================= Grid point 21 (14/120) ======================= q-point: ( 0.40 0.07 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 7.40e-04 1.65e-04 Number of triplets: 904 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.413 ( 2.592 -2.592 12.915) 13.425 2.436 ( 5.187 -5.187 24.191) 25.278 7.029 ( -26.899 26.899 21.307) 43.602 9.966 ( 0.112 -0.112 -1.438) 1.447 10.001 ( 1.433 -1.433 1.159) 2.334 10.822 ( 13.968 -13.968 -17.235) 26.216 ======================= Grid point 22 (15/120) ======================= q-point: ( 0.47 0.07 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 7.40e-04 1.65e-04 Number of triplets: 904 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.463 ( 4.180 -4.180 9.107) 10.857 2.567 ( 7.480 -7.480 23.470) 25.743 7.775 ( -18.266 18.266 11.026) 28.086 9.948 ( -0.052 0.052 -1.247) 1.249 9.990 ( 1.182 -1.182 2.594) 3.086 10.329 ( 10.418 -10.418 -14.074) 20.375 ======================= Grid point 23 (16/120) ======================= q-point: (-0.47 0.07 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 7.40e-04 1.65e-04 Number of triplets: 904 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.434 ( 5.363 -5.363 5.191) 9.191 2.638 ( 9.946 -9.946 23.416) 27.316 8.018 ( 1.068 -1.068 -8.862) 8.990 9.942 ( -0.507 0.507 -0.926) 1.172 9.994 ( 2.074 -2.074 2.281) 3.715 10.144 ( -4.757 4.757 0.712) 6.765 ======================= Grid point 24 (17/120) ======================= q-point: (-0.40 0.07 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 7.40e-04 1.65e-04 Number of triplets: 904 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.333 ( 6.298 -6.298 1.000) 8.963 2.649 ( 12.805 -12.805 23.749) 29.866 7.564 ( 17.677 -17.677 -24.262) 34.837 9.952 ( -1.027 1.027 -0.462) 1.524 9.988 ( 0.503 -0.503 1.980) 2.104 10.478 ( -14.547 14.547 11.022) 23.339 ======================= Grid point 25 (18/120) ======================= q-point: (-0.33 0.07 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 7.40e-04 1.65e-04 Number of triplets: 904 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.159 ( 7.281 -7.281 -3.335) 10.824 2.590 ( 16.259 -16.259 24.199) 33.381 6.721 ( 25.165 -25.165 -30.499) 46.869 9.977 ( -1.298 1.298 0.065) 1.837 10.004 ( 0.301 -0.301 2.090) 2.133 10.991 ( -16.449 16.449 11.670) 26.026 ======================= Grid point 26 (19/120) ======================= q-point: (-0.27 0.07 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 7.40e-04 1.65e-04 Number of triplets: 904 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.909 ( 8.651 -8.651 -7.304) 14.249 2.448 ( 20.306 -20.306 24.585) 37.803 5.691 ( 29.737 -29.737 -33.574) 53.812 10.010 ( -1.106 1.106 0.473) 1.634 10.018 ( 0.377 -0.377 1.434) 1.530 11.500 ( -15.483 15.483 9.932) 24.043 ======================= Grid point 27 (20/120) ======================= q-point: (-0.20 0.07 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 7.40e-04 1.65e-04 Number of triplets: 904 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.579 ( 10.626 -10.626 -9.914) 18.003 2.210 ( 24.570 -24.570 24.809) 42.695 4.537 ( 33.694 -33.694 -34.764) 58.985 10.019 ( 0.370 -0.370 0.301) 0.604 10.036 ( -0.499 0.499 0.587) 0.918 11.945 ( -13.370 13.370 7.533) 20.353 ======================= Grid point 28 (21/120) ======================= q-point: (-0.13 0.07 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 7.40e-04 1.65e-04 Number of triplets: 904 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.182 ( 13.172 -13.172 -9.219) 20.784 1.874 ( 28.003 -28.003 23.270) 45.933 3.295 ( 37.894 -37.894 -31.348) 62.085 10.011 ( 0.141 -0.141 -0.538) 0.574 10.045 ( 0.199 -0.199 0.384) 0.476 12.299 ( -10.485 10.485 4.433) 15.477 ======================= Grid point 29 (22/120) ======================= q-point: (-0.07 0.07 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 7.40e-04 1.65e-04 Number of triplets: 512 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.773 ( 15.513 -15.513 0.000) 21.938 1.386 ( 28.748 -28.748 0.000) 40.656 2.099 ( 42.741 -42.741 0.000) 60.444 10.007 ( -0.227 0.227 -0.000) 0.321 10.038 ( 0.587 -0.587 0.000) 0.830 12.535 ( -7.067 7.067 -0.000) 9.995 ======================= Grid point 32 (23/120) ======================= q-point: ( 0.13 0.13 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 7.40e-04 1.65e-04 Number of triplets: 288 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.617 ( 0.000 -0.000 30.959) 30.959 1.617 ( 0.000 -0.000 30.959) 30.959 2.731 ( 0.000 -0.000 57.050) 57.050 9.985 ( -0.000 0.000 -1.241) 1.241 9.985 ( -0.000 0.000 -1.241) 1.241 12.484 ( -0.000 0.000 -9.193) 9.193 ======================= Grid point 33 (24/120) ======================= q-point: ( 0.20 0.13 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 7.40e-04 1.65e-04 Number of triplets: 904 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.978 ( -0.877 0.877 27.511) 27.539 2.017 ( -2.299 2.299 30.121) 30.296 3.601 ( -17.275 17.275 50.263) 55.886 9.974 ( -0.388 0.388 -1.369) 1.475 9.993 ( -1.678 1.678 -1.312) 2.711 12.283 ( 6.366 -6.366 -11.535) 14.632 ======================= Grid point 34 (25/120) ======================= q-point: ( 0.27 0.13 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 7.40e-04 1.65e-04 Number of triplets: 904 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.291 ( -0.068 0.068 23.228) 23.228 2.402 ( 0.834 -0.834 31.607) 31.629 4.645 ( -24.974 24.974 39.875) 53.267 9.968 ( -0.492 0.492 -1.492) 1.646 10.020 ( -1.566 1.566 -0.952) 2.411 11.928 ( 10.569 -10.569 -14.131) 20.568 ======================= Grid point 35 (26/120) ======================= q-point: ( 0.33 0.13 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 7.40e-04 1.65e-04 Number of triplets: 904 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.523 ( 1.641 -1.641 19.194) 19.334 2.719 ( 4.490 -4.490 32.894) 33.501 5.685 ( -27.326 27.326 30.756) 49.389 9.960 ( -0.333 0.333 -1.618) 1.685 10.038 ( -0.494 0.494 -0.104) 0.707 11.465 ( 12.946 -12.946 -16.660) 24.755 ======================= Grid point 36 (27/120) ======================= q-point: ( 0.40 0.13 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 7.40e-04 1.65e-04 Number of triplets: 904 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.666 ( 3.728 -3.728 15.735) 16.595 2.966 ( 7.771 -7.771 33.585) 35.337 6.640 ( -26.529 26.529 22.536) 43.766 9.946 ( -0.125 0.125 -1.729) 1.738 10.043 ( 0.504 -0.504 1.110) 1.319 10.938 ( 13.835 -13.835 -18.318) 26.802 ======================= Grid point 37 (28/120) ======================= q-point: ( 0.47 0.13 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 7.40e-04 1.65e-04 Number of triplets: 904 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.719 ( 5.885 -5.885 12.641) 15.135 3.147 ( 10.551 -10.551 33.826) 36.971 7.432 ( -21.632 21.632 12.732) 33.136 9.927 ( -0.127 0.127 -1.768) 1.777 10.048 ( 0.679 -0.679 2.414) 2.598 10.411 ( 12.158 -12.158 -16.934) 24.133 ======================= Grid point 38 (29/120) ======================= q-point: ( 0.53 0.13 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 7.40e-04 1.65e-04 Number of triplets: 904 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.687 ( 7.906 -7.906 9.474) 14.655 3.269 ( 12.866 -12.866 33.735) 38.329 7.859 ( -7.353 7.353 -3.894) 11.104 9.913 ( -0.484 0.484 -1.630) 1.768 10.032 ( 1.379 -1.379 -10.012) 10.200 10.102 ( 1.239 -1.239 5.916) 6.170 ======================= Grid point 39 (30/120) ======================= q-point: (-0.40 0.13 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 7.40e-04 1.65e-04 Number of triplets: 904 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.571 ( 9.620 -9.620 5.947) 14.848 3.337 ( 14.993 -14.993 33.379) 39.544 7.635 ( 11.696 -11.696 -21.760) 27.333 9.915 ( -1.112 1.112 -1.239) 2.002 9.998 ( -2.056 2.056 -0.773) 3.008 10.289 ( -9.675 9.675 8.894) 16.319 ======================= Grid point 40 (31/120) ======================= q-point: (-0.33 0.13 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 7.40e-04 1.65e-04 Number of triplets: 904 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.375 ( 10.955 -10.955 2.192) 15.648 3.345 ( 17.351 -17.351 32.526) 40.743 6.917 ( 21.726 -21.726 -29.125) 42.335 9.937 ( -1.700 1.700 -0.657) 2.492 10.037 ( -0.337 0.337 1.990) 2.047 10.718 ( -16.230 16.230 8.519) 24.482 ======================= Grid point 41 (32/120) ======================= q-point: (-0.27 0.13 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 7.40e-04 1.65e-04 Number of triplets: 904 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.110 ( 12.002 -12.002 -1.093) 17.008 3.276 ( 20.138 -20.138 30.115) 41.448 5.980 ( 27.306 -27.306 -30.080) 48.949 9.976 ( -1.876 1.876 -0.112) 2.655 10.056 ( 0.711 -0.711 1.955) 2.198 11.206 ( -17.200 17.200 6.243) 25.113 ======================= Grid point 42 (33/120) ======================= q-point: (-0.20 0.13 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 7.40e-04 1.65e-04 Number of triplets: 904 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.791 ( 12.936 -12.936 -2.550) 18.470 3.086 ( 22.939 -22.939 22.624) 39.551 4.952 ( 32.029 -32.029 -23.872) 51.202 10.017 ( -1.458 1.458 0.137) 2.066 10.049 ( 1.245 -1.245 0.864) 1.961 11.660 ( -16.141 16.141 3.463) 23.088 ======================= Grid point 43 (34/120) ======================= q-point: (-0.13 0.13 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 7.40e-04 1.65e-04 Number of triplets: 512 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.456 ( 13.684 -13.684 0.000) 19.351 2.672 ( 25.240 -25.240 0.000) 35.695 3.976 ( 36.489 -36.489 0.000) 51.604 10.024 ( 1.064 -1.064 0.000) 1.505 10.043 ( -0.620 0.620 -0.000) 0.877 12.037 ( -13.823 13.823 -0.000) 19.548 ======================= Grid point 48 (35/120) ======================= q-point: ( 0.20 0.20 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 7.40e-04 1.65e-04 Number of triplets: 288 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.285 ( 0.000 -0.000 25.425) 25.425 2.285 ( 0.000 -0.000 25.425) 25.425 4.058 ( 0.000 -0.000 55.247) 55.247 9.954 ( -0.000 0.000 -1.293) 1.293 9.954 ( -0.000 0.000 -1.293) 1.293 12.213 ( -0.000 0.000 -13.773) 13.773 ======================= Grid point 49 (36/120) ======================= q-point: ( 0.27 0.20 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 7.40e-04 1.65e-04 Number of triplets: 904 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.563 ( 0.255 -0.255 21.913) 21.916 2.652 ( -5.898 5.898 23.581) 25.013 4.794 ( -8.282 8.282 50.372) 51.715 9.943 ( -0.273 0.273 -1.240) 1.299 9.962 ( -1.750 1.750 -1.183) 2.744 11.959 ( 6.414 -6.414 -15.929) 18.331 ======================= Grid point 50 (37/120) ======================= q-point: ( 0.33 0.20 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 7.40e-04 1.65e-04 Number of triplets: 904 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.783 ( 1.298 -1.298 18.330) 18.422 3.075 ( -4.900 4.900 24.997) 25.940 5.602 ( -14.015 14.015 40.989) 45.530 9.935 ( -0.279 0.279 -1.295) 1.354 9.999 ( -2.128 2.128 -0.731) 3.097 11.550 ( 10.938 -10.938 -17.897) 23.655 ======================= Grid point 51 (38/120) ======================= q-point: ( 0.40 0.20 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 7.40e-04 1.65e-04 Number of triplets: 904 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.932 ( 2.920 -2.920 15.284) 15.832 3.452 ( -0.192 0.192 28.241) 28.242 6.402 ( -17.808 17.808 30.240) 39.353 9.923 ( -0.093 0.093 -1.460) 1.466 10.039 ( -1.468 1.468 0.155) 2.083 11.040 ( 13.250 -13.250 -19.364) 26.946 ======================= Grid point 52 (39/120) ======================= q-point: ( 0.47 0.20 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 7.40e-04 1.65e-04 Number of triplets: 904 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 3.004 ( 5.021 -5.021 12.688) 14.540 3.745 ( 5.078 -5.078 31.093) 31.911 7.127 ( -18.093 18.093 19.016) 31.880 9.905 ( 0.045 -0.045 -1.641) 1.642 10.065 ( -0.356 0.356 -0.151) 0.526 10.501 ( 12.565 -12.565 -17.719) 25.095 ======================= Grid point 53 (40/120) ======================= q-point: ( 0.53 0.20 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 7.40e-04 1.65e-04 Number of triplets: 904 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.992 ( 7.467 -7.467 10.087) 14.604 3.947 ( 9.470 -9.470 32.400) 35.059 7.632 ( -10.641 10.641 4.552) 15.722 9.886 ( -0.127 0.127 -1.673) 1.682 9.947 ( 3.748 -3.748 -13.842) 14.822 10.203 ( 2.470 -2.470 2.428) 4.254 ======================= Grid point 54 (41/120) ======================= q-point: (-0.40 0.20 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 7.40e-04 1.65e-04 Number of triplets: 904 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.888 ( 9.958 -9.958 7.121) 15.781 4.065 ( 12.583 -12.583 31.768) 36.412 7.631 ( 6.585 -6.585 -13.796) 16.645 9.843 ( -6.078 6.078 -5.725) 10.327 9.876 ( -0.707 0.707 -1.413) 1.730 10.262 ( -2.011 2.011 6.566) 7.155 ======================= Grid point 55 (42/120) ======================= q-point: (-0.33 0.20 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 7.40e-04 1.65e-04 Number of triplets: 904 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.692 ( 12.071 -12.071 3.879) 17.506 4.100 ( 14.752 -14.752 28.450) 35.279 7.087 ( 18.981 -18.981 -22.101) 34.771 9.889 ( -1.502 1.502 -0.877) 2.299 9.986 ( -6.009 6.009 -0.206) 8.501 10.476 ( -10.289 10.289 5.983) 15.733 ======================= Grid point 56 (43/120) ======================= q-point: (-0.27 0.20 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 7.40e-04 1.65e-04 Number of triplets: 904 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.417 ( 13.420 -13.420 1.057) 19.008 4.021 ( 16.701 -16.701 19.636) 30.714 6.309 ( 25.399 -25.399 -17.928) 40.144 9.925 ( -2.094 2.094 -0.300) 2.977 10.073 ( -1.285 1.285 0.905) 2.030 10.857 ( -16.349 16.349 3.068) 23.323 ======================= Grid point 57 (44/120) ======================= q-point: (-0.20 0.20 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 7.40e-04 1.65e-04 Number of triplets: 512 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.098 ( 13.768 -13.768 0.000) 19.471 3.727 ( 19.247 -19.247 0.000) 27.220 5.536 ( 29.660 -29.660 0.000) 41.946 9.974 ( -2.099 2.099 -0.000) 2.969 10.082 ( 0.778 -0.778 0.000) 1.100 11.280 ( -17.411 17.411 -0.000) 24.623 ======================= Grid point 64 (45/120) ======================= q-point: ( 0.27 0.27 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 7.40e-04 1.65e-04 Number of triplets: 288 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.809 ( 0.000 -0.000 18.948) 18.948 2.809 ( 0.000 -0.000 18.948) 18.948 5.329 ( 0.000 -0.000 52.288) 52.288 9.927 ( -0.000 0.000 -0.955) 0.955 9.927 ( -0.000 0.000 -0.955) 0.955 11.834 ( -0.000 0.000 -18.255) 18.255 ======================= Grid point 65 (46/120) ======================= q-point: ( 0.33 0.27 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 7.40e-04 1.65e-04 Number of triplets: 904 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 3.007 ( 0.562 -0.562 15.672) 15.692 3.127 ( -8.658 8.658 16.664) 20.679 5.959 ( -2.512 2.512 48.053) 48.184 9.918 ( -0.090 0.090 -0.820) 0.830 9.940 ( -1.800 1.800 -0.681) 2.635 11.532 ( 6.156 -6.156 -20.168) 21.967 ======================= Grid point 66 (47/120) ======================= q-point: ( 0.40 0.27 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 7.40e-04 1.65e-04 Number of triplets: 904 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 3.151 ( 1.475 -1.475 12.851) 13.019 3.571 ( -11.219 11.219 17.038) 23.281 6.565 ( -4.504 4.504 40.206) 40.707 9.909 ( 0.059 -0.059 -0.894) 0.898 9.987 ( -2.502 2.502 -0.282) 3.550 11.085 ( 10.507 -10.507 -21.363) 26.022 ======================= Grid point 67 (48/120) ======================= q-point: ( 0.47 0.27 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 7.40e-04 1.65e-04 Number of triplets: 904 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 3.238 ( 2.978 -2.978 10.524) 11.335 4.020 ( -7.905 7.905 19.509) 22.485 7.113 ( -6.678 6.678 29.788) 31.249 9.893 ( 0.298 -0.298 -1.087) 1.166 10.033 ( -1.365 1.365 -1.593) 2.503 10.568 ( 11.396 -11.396 -19.495) 25.294 ======================= Grid point 68 (49/120) ======================= q-point: ( 0.53 0.27 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 7.40e-04 1.65e-04 Number of triplets: 904 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 3.253 ( 5.220 -5.220 8.246) 11.067 4.380 ( -1.627 1.627 21.801) 21.922 7.547 ( -5.564 5.564 16.555) 18.330 9.871 ( 0.351 -0.351 -1.197) 1.296 9.886 ( 5.951 -5.951 -15.939) 18.024 10.261 ( 1.775 -1.775 -1.245) 2.801 ======================= Grid point 69 (50/120) ======================= q-point: (-0.40 0.27 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 7.40e-04 1.65e-04 Number of triplets: 904 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 3.180 ( 8.015 -8.015 5.606) 12.645 4.600 ( 4.641 -4.641 21.235) 22.226 7.670 ( 4.971 -4.971 -0.605) 7.055 9.644 ( -2.182 2.182 -9.957) 10.424 9.853 ( -0.014 0.014 -1.033) 1.033 10.289 ( -1.173 1.173 3.343) 3.732 ======================= Grid point 70 (51/120) ======================= q-point: (-0.33 0.27 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 7.40e-04 1.65e-04 Number of triplets: 904 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 3.006 ( 10.810 -10.810 2.640) 15.514 4.653 ( 9.341 -9.341 14.970) 19.966 7.323 ( 17.012 -17.012 -9.116) 25.728 9.757 ( -10.789 10.789 -1.714) 15.354 9.852 ( -0.787 0.787 -0.562) 1.246 10.377 ( -3.509 3.509 2.679) 5.639 ======================= Grid point 71 (52/120) ======================= q-point: (-0.27 0.27 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 7.40e-04 1.65e-04 Number of triplets: 512 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.739 ( 12.853 -12.853 0.000) 18.177 4.487 ( 12.916 -12.916 0.000) 18.265 6.775 ( 22.759 -22.759 0.000) 32.187 9.878 ( -1.638 1.638 -0.000) 2.316 9.984 ( -7.279 7.279 -0.000) 10.294 10.549 ( -10.379 10.379 -0.000) 14.678 ======================= Grid point 80 (53/120) ======================= q-point: ( 0.33 0.33 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 7.40e-04 1.65e-04 Number of triplets: 288 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 3.179 ( 0.000 -0.000 12.518) 12.518 3.179 ( 0.000 -0.000 12.518) 12.518 6.513 ( 0.000 -0.000 47.681) 47.681 9.910 ( -0.000 0.000 -0.467) 0.467 9.910 ( -0.000 0.000 -0.467) 0.467 11.355 ( -0.000 0.000 -22.251) 22.251 ======================= Grid point 81 (54/120) ======================= q-point: ( 0.40 0.33 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 7.40e-04 1.65e-04 Number of triplets: 904 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 3.305 ( 0.383 -0.383 9.734) 9.749 3.443 ( -10.594 10.594 10.268) 18.163 7.041 ( 1.055 -1.055 43.082) 43.108 9.904 ( 0.132 -0.132 -0.373) 0.417 9.929 ( -1.865 1.865 -0.267) 2.651 11.015 ( 5.689 -5.689 -23.366) 24.712 ======================= Grid point 82 (55/120) ======================= q-point: ( 0.47 0.33 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 7.40e-04 1.65e-04 Number of triplets: 904 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 3.391 ( 1.060 -1.060 7.482) 7.631 3.884 ( -15.784 15.784 9.612) 24.303 7.469 ( 2.050 -2.050 35.529) 35.647 9.893 ( 0.429 -0.429 -0.478) 0.772 9.974 ( -1.852 1.852 -1.529) 3.032 10.565 ( 8.670 -8.670 -21.505) 24.755 ======================= Grid point 83 (56/120) ======================= q-point: ( 0.53 0.33 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 7.40e-04 1.65e-04 Number of triplets: 904 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 3.426 ( 2.579 -2.579 5.348) 6.473 4.364 ( -14.257 14.257 9.632) 22.345 7.773 ( 2.764 -2.764 24.507) 24.817 9.852 ( 6.497 -6.497 -14.504) 17.169 9.873 ( 0.669 -0.669 -0.576) 1.108 10.256 ( 0.915 -0.915 -4.853) 5.022 ======================= Grid point 84 (57/120) ======================= q-point: ( 0.60 0.33 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 7.40e-04 1.65e-04 Number of triplets: 904 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 3.386 ( 5.081 -5.081 2.862) 7.735 4.736 ( -7.611 7.611 7.802) 13.294 7.869 ( 6.973 -6.973 8.783) 13.205 9.535 ( 3.610 -3.610 -10.023) 11.249 9.851 ( 0.586 -0.586 -0.441) 0.939 10.276 ( -2.044 2.044 0.824) 3.006 ======================= Grid point 85 (58/120) ======================= q-point: (-0.33 0.33 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 7.40e-04 1.65e-04 Number of triplets: 512 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 3.247 ( 8.122 -8.122 0.000) 11.486 4.866 ( 1.260 -1.260 0.000) 1.781 7.652 ( 13.885 -13.885 0.000) 19.637 9.521 ( -6.523 6.523 -0.000) 9.225 9.840 ( 0.048 -0.048 0.000) 0.068 10.332 ( -2.068 2.068 -0.000) 2.925 ======================= Grid point 96 (59/120) ======================= q-point: ( 0.40 0.40 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 7.40e-04 1.65e-04 Number of triplets: 288 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 3.406 ( 0.000 -0.000 6.876) 6.876 3.406 ( 0.000 -0.000 6.876) 6.876 7.555 ( 0.000 -0.000 39.808) 39.808 9.904 ( -0.000 0.000 -0.110) 0.110 9.904 ( -0.000 0.000 -0.110) 0.110 10.800 ( -0.000 0.000 -24.047) 24.047 ======================= Grid point 97 (60/120) ======================= q-point: ( 0.47 0.40 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 7.40e-04 1.65e-04 Number of triplets: 904 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 3.472 ( 0.067 -0.067 4.562) 4.563 3.619 ( -11.777 11.777 4.792) 17.331 7.948 ( 3.023 -3.023 32.082) 32.366 9.899 ( 0.322 -0.322 -0.099) 0.465 9.921 ( -1.269 1.269 -0.710) 1.930 10.468 ( 4.572 -4.572 -21.186) 22.151 ======================= Grid point 98 (61/120) ======================= q-point: ( 0.53 0.40 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 7.40e-04 1.65e-04 Number of triplets: 904 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 3.507 ( 0.653 -0.653 2.441) 2.610 4.032 ( -18.057 18.057 3.077) 25.721 8.153 ( 5.482 -5.482 18.791) 20.327 9.856 ( 5.116 -5.116 -7.897) 10.710 9.886 ( 0.673 -0.673 -0.144) 0.962 10.202 ( 0.656 -0.656 -6.468) 6.534 ======================= Grid point 99 (62/120) ======================= q-point: (-0.40 -0.60 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 7.40e-04 1.65e-04 Number of triplets: 512 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 3.489 ( 2.362 -2.362 0.000) 3.340 4.477 ( -16.588 16.588 -0.000) 23.459 8.114 ( 7.192 -7.192 0.000) 10.170 9.610 ( 8.066 -8.066 0.000) 11.407 9.866 ( 0.821 -0.821 0.000) 1.161 10.220 ( -2.690 2.690 -0.000) 3.805 ======================= Grid point 113 (63/120) ======================= q-point: ( 0.47 0.47 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 7.40e-04 1.65e-04 Number of triplets: 288 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 3.511 ( 0.000 -0.000 2.158) 2.158 3.511 ( 0.000 -0.000 2.158) 2.158 8.305 ( 0.000 -0.000 20.139) 20.139 9.903 ( 0.000 -0.000 0.003) 0.003 9.903 ( 0.000 -0.000 0.003) 0.003 10.301 ( -0.000 0.000 -14.795) 14.795 ======================= Grid point 114 (64/120) ======================= q-point: (-0.47 -0.53 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 7.40e-04 1.65e-04 Number of triplets: 512 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 3.526 ( -0.081 0.081 -0.000) 0.114 3.675 ( -12.182 12.182 -0.000) 17.228 8.385 ( 3.607 -3.607 0.000) 5.102 9.895 ( 1.325 -1.325 0.000) 1.873 9.898 ( 0.396 -0.396 0.000) 0.560 10.178 ( 1.810 -1.810 0.000) 2.559 ======================= Grid point 262 (65/120) ======================= q-point: ( 0.20 0.13 0.07) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 7.40e-04 1.65e-04 Number of triplets: 904 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.413 ( 0.000 -8.859 32.065) 33.266 2.028 ( 0.000 27.487 25.802) 37.700 3.170 ( 0.000 30.310 47.091) 56.003 9.998 ( 0.000 0.993 -0.556) 1.138 10.022 ( 0.000 2.140 -1.543) 2.638 12.338 ( -0.000 -10.908 -9.907) 14.735 ======================= Grid point 263 (66/120) ======================= q-point: ( 0.27 0.13 0.07) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 7.40e-04 1.65e-04 Number of triplets: 1688 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.728 ( -6.411 -7.094 28.792) 30.338 2.504 ( 19.889 25.293 24.835) 40.646 4.207 ( -23.907 30.388 39.334) 55.155 10.003 ( 0.735 1.695 -1.135) 2.169 10.031 ( -0.854 1.031 -0.816) 1.568 12.025 ( 4.580 -14.231 -12.894) 19.742 ======================= Grid point 264 (67/120) ======================= q-point: ( 0.33 0.13 0.07) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 7.40e-04 1.65e-04 Number of triplets: 1688 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.047 ( -6.081 -6.508 25.672) 27.174 2.786 ( 25.990 20.640 23.825) 40.855 5.307 ( -30.333 29.261 31.743) 52.763 9.990 ( 0.510 0.787 -2.050) 2.254 10.042 ( 0.336 0.393 0.409) 0.659 11.603 ( 7.677 -16.025 -15.594) 23.641 ======================= Grid point 265 (68/120) ======================= q-point: ( 0.40 0.13 0.07) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 7.40e-04 1.65e-04 Number of triplets: 1688 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.314 ( -2.790 -5.738 22.603) 23.487 2.953 ( 27.606 15.347 22.602) 38.839 6.338 ( -30.489 26.861 25.099) 47.761 9.965 ( -0.065 -0.350 -2.029) 2.060 10.040 ( 1.615 -0.144 0.923) 1.866 11.109 ( 9.873 -16.472 -17.433) 25.937 ======================= Grid point 266 (69/120) ======================= q-point: ( 0.47 0.13 0.07) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 7.40e-04 1.65e-04 Number of triplets: 1688 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.506 ( 1.932 -4.252 18.883) 19.452 3.039 ( 27.484 9.688 22.410) 36.762 7.226 ( -26.872 22.061 17.410) 38.883 9.940 ( -0.564 -0.762 -1.659) 1.911 10.027 ( 1.670 -0.807 1.422) 2.337 10.591 ( 10.757 -14.738 -17.095) 25.004 ======================= Grid point 267 (70/120) ======================= q-point: ( 0.53 0.13 0.07) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 7.40e-04 1.65e-04 Number of triplets: 1688 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.608 ( 7.633 -1.651 13.761) 15.823 3.071 ( 26.047 3.393 23.815) 35.455 7.825 ( -16.059 10.170 3.875) 19.399 9.923 ( -1.010 -0.436 -1.465) 1.832 10.029 ( -0.968 -0.881 2.565) 2.880 10.169 ( 7.580 -6.961 -10.454) 14.670 ======================= Grid point 278 (71/120) ======================= q-point: ( 0.27 0.20 0.07) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 7.40e-04 1.65e-04 Number of triplets: 904 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.150 ( 0.000 -9.292 29.309) 30.747 2.593 ( 0.000 22.863 21.799) 31.590 4.298 ( 0.000 18.701 48.180) 51.682 9.974 ( -0.000 1.440 -1.698) 2.226 9.986 ( 0.000 2.333 -1.006) 2.541 12.059 ( -0.000 -12.182 -13.796) 18.405 ======================= Grid point 279 (72/120) ======================= q-point: ( 0.33 0.20 0.07) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 7.40e-04 1.65e-04 Number of triplets: 1688 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.414 ( -3.550 -8.386 27.799) 29.253 3.034 ( 11.282 21.667 20.056) 31.607 5.148 ( -14.734 20.463 40.263) 47.507 9.961 ( 0.375 0.871 -1.922) 2.143 10.017 ( -0.955 2.604 -0.522) 2.822 11.685 ( 5.009 -15.771 -16.044) 23.048 ======================= Grid point 280 (73/120) ======================= q-point: ( 0.40 0.20 0.07) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 7.40e-04 1.65e-04 Number of triplets: 1688 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.664 ( -0.905 -6.898 24.718) 25.679 3.328 ( 17.149 15.088 22.235) 31.877 6.041 ( -22.108 22.006 30.595) 43.693 9.942 ( -0.043 0.032 -1.828) 1.828 10.047 ( -0.088 1.696 0.100) 1.701 11.207 ( 8.306 -17.061 -18.008) 26.160 ======================= Grid point 281 (74/120) ======================= q-point: ( 0.47 0.20 0.07) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 7.40e-04 1.65e-04 Number of triplets: 1688 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.843 ( 4.529 -4.550 20.279) 21.271 3.525 ( 19.082 6.876 25.800) 32.819 6.879 ( -23.539 21.257 20.948) 38.010 9.921 ( -0.311 -0.473 -1.711) 1.802 10.061 ( 0.414 0.001 0.770) 0.874 10.683 ( 9.961 -15.746 -18.459) 26.228 ======================= Grid point 282 (75/120) ======================= q-point: ( 0.53 0.20 0.07) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 7.40e-04 1.65e-04 Number of triplets: 1688 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.923 ( 10.671 -2.233 15.272) 18.764 3.656 ( 19.201 -0.892 28.954) 34.753 7.536 ( -18.116 14.882 8.912) 25.082 9.898 ( -0.708 -0.791 -2.192) 2.435 10.041 ( -0.235 -3.518 -3.513) 4.977 10.236 ( 8.101 -7.410 -9.139) 14.285 ======================= Grid point 283 (76/120) ======================= q-point: (-0.40 0.20 0.07) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 7.40e-04 1.65e-04 Number of triplets: 1688 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.898 ( 16.228 -0.750 10.431) 19.306 3.736 ( 18.682 -7.204 30.475) 36.464 7.750 ( -1.884 -2.020 -9.402) 9.800 9.870 ( -3.722 0.578 -3.697) 5.278 9.943 ( -1.044 2.548 -4.785) 5.521 10.174 ( -0.456 -0.110 6.040) 6.058 ======================= Grid point 284 (77/120) ======================= q-point: (-0.33 0.20 0.07) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 7.40e-04 1.65e-04 Number of triplets: 1688 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.772 ( 20.642 -0.026 5.921) 21.474 3.762 ( 18.001 -12.324 30.024) 37.113 7.345 ( 14.275 -16.991 -22.702) 31.747 9.899 ( -1.700 1.296 -0.958) 2.342 10.007 ( -2.744 5.356 -0.581) 6.046 10.372 ( -11.906 8.869 8.079) 16.902 ======================= Grid point 285 (78/120) ======================= q-point: (-0.27 0.20 0.07) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 7.40e-04 1.65e-04 Number of triplets: 1688 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.556 ( 23.843 0.472 1.946) 23.927 3.720 ( 17.464 -17.052 27.000) 36.397 6.584 ( 23.761 -22.979 -25.158) 41.540 9.927 ( -1.937 1.376 -0.466) 2.421 10.063 ( -0.267 0.833 1.233) 1.511 10.799 ( -17.267 16.458 6.326) 24.679 ======================= Grid point 286 (79/120) ======================= q-point: (-0.20 0.20 0.07) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 7.40e-04 1.65e-04 Number of triplets: 1688 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.277 ( 26.032 1.240 -0.625) 26.069 3.563 ( 17.383 -21.736 18.704) 33.533 5.702 ( 31.347 -25.442 -18.872) 44.566 9.964 ( -2.487 0.863 -0.018) 2.633 10.069 ( 0.335 -1.448 0.715) 1.649 11.270 ( -16.990 18.279 3.524) 25.203 ======================= Grid point 287 (80/120) ======================= q-point: (-0.13 0.20 0.07) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 7.40e-04 1.65e-04 Number of triplets: 904 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.975 ( 27.568 2.897 0.000) 27.719 3.193 ( 18.934 -25.422 0.000) 31.699 4.856 ( 37.707 -27.222 0.000) 46.506 9.999 ( -2.516 -0.193 -0.000) 2.523 10.044 ( 0.404 -2.268 0.000) 2.304 11.695 ( -15.229 17.403 -0.000) 23.125 ======================= Grid point 294 (81/120) ======================= q-point: ( 0.33 0.27 0.07) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 7.40e-04 1.65e-04 Number of triplets: 904 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.769 ( 0.000 -3.494 22.862) 23.127 3.047 ( 0.000 18.445 16.534) 24.771 5.429 ( 0.000 8.685 47.381) 48.170 9.935 ( -0.000 0.576 -1.361) 1.477 9.966 ( 0.000 3.017 -0.738) 3.106 11.685 ( -0.000 -12.141 -17.970) 21.687 ======================= Grid point 295 (82/120) ======================= q-point: ( 0.40 0.27 0.07) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 7.40e-04 1.65e-04 Number of triplets: 1688 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.994 ( 2.021 -1.506 20.816) 20.968 3.454 ( -0.171 17.977 15.686) 23.859 6.098 ( -6.968 9.782 40.067) 41.828 9.923 ( 0.102 0.133 -1.240) 1.251 10.006 ( -0.994 3.347 -0.409) 3.515 11.264 ( 5.093 -15.716 -19.640) 25.664 ======================= Grid point 296 (83/120) ======================= q-point: ( 0.47 0.27 0.07) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 7.40e-04 1.65e-04 Number of triplets: 1688 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 3.159 ( 7.228 0.714 16.811) 18.313 3.831 ( 1.516 10.921 19.877) 22.730 6.756 ( -12.008 11.882 29.987) 34.418 9.906 ( 0.095 -0.351 -1.324) 1.373 10.049 ( -0.821 2.112 -0.125) 2.270 10.755 ( 8.012 -16.306 -20.071) 27.073 ======================= Grid point 297 (84/120) ======================= q-point: ( 0.53 0.27 0.07) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 7.40e-04 1.65e-04 Number of triplets: 1688 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 3.234 ( 12.111 1.600 12.958) 17.809 4.131 ( 5.300 2.335 24.137) 24.822 7.336 ( -12.635 11.474 17.985) 24.794 9.877 ( -0.263 -1.607 -2.753) 3.199 10.029 ( 2.032 -2.897 -6.529) 7.426 10.300 ( 5.343 -8.637 -9.961) 14.225 ======================= Grid point 298 (85/120) ======================= q-point: ( 0.60 0.27 0.07) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 7.40e-04 1.65e-04 Number of triplets: 1688 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 3.214 ( 16.533 1.149 9.367) 19.037 4.325 ( 8.872 -5.270 25.765) 27.755 7.657 ( -3.493 2.073 1.793) 4.440 9.742 ( -2.514 -3.192 -11.484) 12.181 9.896 ( 2.238 1.232 -2.351) 3.472 10.233 ( -0.811 -0.869 3.354) 3.558 ======================= Grid point 299 (86/120) ======================= q-point: (-0.33 0.27 0.07) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 7.40e-04 1.65e-04 Number of triplets: 1688 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 3.091 ( 20.485 0.064 5.726) 21.270 4.403 ( 10.782 -11.309 23.574) 28.282 7.458 ( 12.274 -12.864 -12.965) 22.005 9.777 ( -9.833 8.175 -2.948) 13.123 9.886 ( 0.487 3.146 -1.174) 3.393 10.309 ( -4.522 0.996 4.601) 6.528 ======================= Grid point 300 (87/120) ======================= q-point: (-0.27 0.27 0.07) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 7.40e-04 1.65e-04 Number of triplets: 1688 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.872 ( 23.608 -0.835 2.275) 23.732 4.349 ( 11.284 -16.118 15.824) 25.249 6.878 ( 22.524 -19.947 -13.178) 32.846 9.882 ( -1.621 1.777 -0.390) 2.437 10.000 ( -4.996 7.481 -0.077) 8.997 10.510 ( -12.684 9.445 3.122) 16.120 ======================= Grid point 301 (88/120) ======================= q-point: (-0.20 0.27 0.07) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 7.40e-04 1.65e-04 Number of triplets: 904 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.582 ( 25.499 -0.747 0.000) 25.510 4.099 ( 12.531 -19.898 0.000) 23.515 6.230 ( 28.758 -22.742 0.000) 36.664 9.921 ( -2.032 1.636 -0.000) 2.609 10.078 ( -1.034 0.806 -0.000) 1.311 10.875 ( -17.087 16.987 -0.000) 24.094 ======================= Grid point 310 (89/120) ======================= q-point: ( 0.40 0.33 0.07) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 7.40e-04 1.65e-04 Number of triplets: 904 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 3.222 ( 0.000 2.862 15.445) 15.708 3.374 ( 0.000 15.496 11.354) 19.210 6.517 ( 0.000 1.057 44.457) 44.470 9.912 ( -0.000 0.086 -0.676) 0.681 9.952 ( 0.000 3.258 -0.402) 3.282 11.214 ( -0.000 -11.529 -21.811) 24.670 ======================= Grid point 311 (90/120) ======================= q-point: ( 0.47 0.33 0.07) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 7.40e-04 1.65e-04 Number of triplets: 1688 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 3.385 ( 8.184 5.633 12.390) 15.881 3.777 ( -10.701 16.637 11.503) 22.882 7.021 ( -1.576 0.453 37.653) 37.689 9.900 ( 0.268 -0.399 -0.939) 1.055 9.999 ( -1.052 3.514 -0.275) 3.678 10.766 ( 4.550 -14.547 -22.090) 26.838 ======================= Grid point 312 (91/120) ======================= q-point: ( 0.53 0.33 0.07) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 7.40e-04 1.65e-04 Number of triplets: 1688 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 3.463 ( 11.873 6.044 9.295) 16.245 4.233 ( -10.271 12.674 13.532) 21.195 7.446 ( -2.687 0.994 27.873) 28.020 9.863 ( -0.150 -2.849 -3.672) 4.650 10.006 ( 2.860 -0.120 -5.126) 5.871 10.322 ( 2.970 -9.581 -13.123) 16.517 ======================= Grid point 313 (92/120) ======================= q-point: ( 0.60 0.33 0.07) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 7.40e-04 1.65e-04 Number of triplets: 1688 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 3.462 ( 15.141 4.750 6.402) 17.112 4.598 ( -4.926 4.906 14.358) 15.953 7.722 ( 0.390 -1.593 13.975) 14.071 9.642 ( 0.937 -8.297 -14.825) 17.015 9.895 ( 3.714 1.147 -1.556) 4.187 10.245 ( -2.658 -0.276 0.892) 2.817 ======================= Grid point 314 (93/120) ======================= q-point: (-0.33 0.33 0.07) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 7.40e-04 1.65e-04 Number of triplets: 1688 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 3.363 ( 18.576 2.534 3.221) 19.022 4.779 ( 1.183 -4.074 10.832) 11.633 7.657 ( 11.038 -11.154 -0.785) 15.712 9.531 ( -7.931 4.473 -4.993) 10.385 9.868 ( 2.168 1.660 -0.523) 2.781 10.299 ( -3.445 -0.020 1.663) 3.826 ======================= Grid point 315 (94/120) ======================= q-point: (-0.27 0.33 0.07) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 7.40e-04 1.65e-04 Number of triplets: 904 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 3.160 ( 21.660 0.301 0.000) 21.662 4.711 ( 6.185 -11.663 0.000) 13.201 7.275 ( 19.178 -17.338 0.000) 25.854 9.743 ( -11.791 11.056 -0.000) 16.163 9.872 ( 0.720 3.087 -0.000) 3.170 10.366 ( -5.769 1.420 -0.000) 5.941 ======================= Grid point 326 (95/120) ======================= q-point: ( 0.47 0.40 0.07) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 7.40e-04 1.65e-04 Number of triplets: 904 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 3.501 ( 0.000 7.281 8.359) 11.085 3.588 ( 0.000 14.504 6.806) 16.021 7.500 ( 0.000 -4.000 37.967) 38.177 9.897 ( -0.000 -0.629 -0.815) 1.029 9.948 ( 0.000 3.399 0.022) 3.399 10.673 ( -0.000 -10.314 -23.152) 25.346 ======================= Grid point 327 (96/120) ======================= q-point: ( 0.53 0.40 0.07) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 7.40e-04 1.65e-04 Number of triplets: 1688 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 3.593 ( 10.852 9.220 5.623) 15.310 3.986 ( -15.867 17.967 6.053) 24.722 7.831 ( 1.613 -5.914 29.319) 29.953 9.852 ( -0.393 -4.191 -4.596) 6.232 9.982 ( 2.373 2.932 -1.446) 4.039 10.287 ( 1.190 -9.062 -15.381) 17.892 ======================= Grid point 328 (97/120) ======================= q-point: ( 0.60 0.40 0.07) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 7.40e-04 1.65e-04 Number of triplets: 1688 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 3.607 ( 13.162 8.156 3.014) 15.775 4.450 ( -15.551 15.783 4.668) 22.644 7.995 ( 3.760 -7.116 15.441) 17.412 9.622 ( 2.537 -11.727 -11.429) 16.571 9.918 ( 5.201 1.437 -0.963) 5.481 10.200 ( -4.362 0.463 -0.823) 4.463 ======================= Grid point 329 (98/120) ======================= q-point: (-0.33 0.40 0.07) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 7.40e-04 1.65e-04 Number of triplets: 904 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 3.537 ( 15.819 5.649 0.000) 16.798 4.772 ( -8.875 7.202 -0.000) 11.430 7.912 ( 8.077 -9.732 0.000) 12.647 9.432 ( -1.654 -4.847 0.000) 5.121 9.881 ( 3.441 1.368 0.000) 3.703 10.260 ( -4.003 0.703 -0.000) 4.064 ======================= Grid point 342 (99/120) ======================= q-point: ( 0.53 0.47 0.07) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 7.40e-04 1.65e-04 Number of triplets: 904 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 3.627 ( 0.000 9.182 2.564) 9.533 3.695 ( -0.000 14.729 2.297) 14.907 8.222 ( -0.000 -6.451 19.631) 20.664 9.854 ( 0.000 -4.690 -3.012) 5.574 9.952 ( 0.000 3.747 0.235) 3.754 10.216 ( 0.000 -6.176 -11.968) 13.468 ======================= Grid point 343 (100/120) ======================= q-point: (-0.40 -0.53 0.07) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 7.40e-04 1.65e-04 Number of triplets: 904 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 3.659 ( 11.369 10.209 -0.000) 15.280 4.058 ( -17.177 18.866 -0.000) 25.514 8.237 ( 2.832 -8.237 0.000) 8.710 9.719 ( 1.264 -11.406 0.000) 11.476 9.958 ( 5.850 2.590 0.000) 6.398 10.134 ( -4.383 -0.920 -0.000) 4.479 ======================= Grid point 523 (101/120) ======================= q-point: ( 0.40 0.27 0.13) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 7.40e-04 1.65e-04 Number of triplets: 904 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.655 ( 0.000 -5.367 28.488) 28.989 3.571 ( 0.000 23.855 13.319) 27.322 5.743 ( 0.000 17.635 37.286) 41.246 9.943 ( -0.000 -0.192 -1.998) 2.007 10.045 ( 0.000 3.025 -0.256) 3.036 11.308 ( -0.000 -18.493 -17.798) 25.666 ======================= Grid point 524 (102/120) ======================= q-point: ( 0.47 0.27 0.13) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 7.40e-04 1.65e-04 Number of triplets: 1688 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.923 ( 1.940 -3.837 27.067) 27.406 3.915 ( 10.798 19.918 12.861) 26.052 6.425 ( -12.015 17.416 29.906) 36.634 9.916 ( -0.118 -0.901 -1.548) 1.795 10.067 ( 0.132 0.987 -0.393) 1.071 10.849 ( 3.729 -17.830 -18.762) 26.150 ======================= Grid point 525 (103/120) ======================= q-point: ( 0.53 0.27 0.13) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 7.40e-04 1.65e-04 Number of triplets: 1688 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 3.137 ( 6.693 -2.458 23.489) 24.547 4.109 ( 17.033 12.719 15.806) 26.490 7.100 ( -16.508 16.211 20.065) 30.625 9.885 ( -0.364 -1.677 -2.303) 2.872 10.035 ( -0.162 -5.038 -2.566) 5.656 10.409 ( 5.660 -10.037 -14.444) 18.477 ======================= Grid point 526 (104/120) ======================= q-point: ( 0.60 0.27 0.13) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 7.40e-04 1.65e-04 Number of triplets: 1688 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 3.252 ( 12.490 -0.853 18.346) 22.210 4.197 ( 19.346 4.329 18.641) 27.212 7.587 ( -10.338 8.025 6.402) 14.569 9.780 ( -3.048 -5.540 -9.721) 11.597 9.936 ( -0.167 -2.550 -1.288) 2.862 10.220 ( 3.316 -0.137 -1.377) 3.594 ======================= Grid point 539 (105/120) ======================= q-point: ( 0.47 0.33 0.13) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 7.40e-04 1.65e-04 Number of triplets: 904 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 3.266 ( 0.000 0.045 22.509) 22.509 3.835 ( 0.000 21.865 9.378) 23.792 6.608 ( 0.000 7.466 35.828) 36.598 9.908 ( -0.000 -0.546 -1.117) 1.243 10.037 ( 0.000 3.108 -0.297) 3.123 10.852 ( -0.000 -17.746 -20.702) 27.267 ======================= Grid point 540 (106/120) ======================= q-point: ( 0.53 0.33 0.13) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 7.40e-04 1.65e-04 Number of triplets: 1688 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 3.488 ( 7.229 1.786 19.782) 21.137 4.187 ( 0.175 17.459 10.414) 20.329 7.109 ( -5.415 7.533 27.964) 29.463 9.874 ( 0.013 -2.208 -3.067) 3.779 10.051 ( 0.239 -1.043 -1.262) 1.655 10.405 ( 2.627 -12.896 -17.369) 21.792 ======================= Grid point 541 (107/120) ======================= q-point: ( 0.60 0.33 0.13) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 7.40e-04 1.65e-04 Number of triplets: 1688 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 3.598 ( 14.187 3.572 14.778) 20.795 4.465 ( 2.908 7.415 13.767) 15.906 7.533 ( -5.487 5.822 16.434) 18.278 9.707 ( -0.737 -9.562 -13.938) 16.919 9.961 ( 2.548 -2.120 -1.679) 3.716 10.219 ( -0.352 -0.161 -2.067) 2.103 ======================= Grid point 542 (108/120) ======================= q-point: (-0.33 0.33 0.13) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 7.40e-04 1.65e-04 Number of triplets: 1688 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 3.586 ( 19.829 4.184 9.533) 22.396 4.601 ( 5.849 -3.793 14.071) 15.703 7.664 ( 5.373 -4.150 0.803) 6.836 9.549 ( -8.564 1.665 -7.941) 11.797 9.924 ( 2.227 1.271 -0.213) 2.573 10.234 ( -2.185 -0.720 1.382) 2.684 ======================= Grid point 543 (109/120) ======================= q-point: (-0.27 0.33 0.13) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 7.40e-04 1.65e-04 Number of triplets: 1688 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 3.455 ( 24.243 3.880 4.394) 24.941 4.563 ( 6.997 -13.456 9.388) 17.837 7.362 ( 18.353 -12.828 -6.398) 23.288 9.734 ( -12.494 10.394 -0.920) 16.278 9.931 ( 0.723 4.436 -0.150) 4.497 10.287 ( -6.027 -0.220 1.747) 6.279 ======================= Grid point 544 (110/120) ======================= q-point: (-0.20 0.33 0.13) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 7.40e-04 1.65e-04 Number of triplets: 904 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 3.218 ( 26.881 3.384 0.000) 27.093 4.336 ( 8.022 -19.439 0.000) 21.029 6.880 ( 26.191 -15.085 0.000) 30.224 9.880 ( -2.179 1.991 -0.000) 2.951 10.033 ( -2.718 5.454 -0.000) 6.094 10.478 ( -15.714 10.837 -0.000) 19.088 ======================= Grid point 555 (111/120) ======================= q-point: ( 0.53 0.40 0.13) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 7.40e-04 1.65e-04 Number of triplets: 904 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 3.691 ( 0.000 7.344 13.256) 15.154 4.023 ( -0.000 20.683 6.514) 21.684 7.417 ( -0.000 -1.834 32.020) 32.073 9.862 ( 0.000 -2.935 -4.152) 5.085 10.035 ( -0.000 2.862 0.135) 2.865 10.364 ( 0.000 -13.726 -18.862) 23.328 ======================= Grid point 556 (112/120) ======================= q-point: ( 0.60 0.40 0.13) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 7.40e-04 1.65e-04 Number of triplets: 1688 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 3.832 ( 13.593 9.102 9.324) 18.830 4.399 ( -9.770 15.747 6.968) 19.799 7.721 ( -0.152 -2.503 22.586) 22.724 9.659 ( 0.348 -11.804 -15.061) 19.139 10.004 ( 4.428 -1.361 -1.520) 4.875 10.168 ( -3.373 0.068 -2.767) 4.363 ======================= Grid point 557 (113/120) ======================= q-point: ( 0.67 0.40 0.13) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 7.40e-04 1.65e-04 Number of triplets: 1688 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 3.826 ( 19.105 8.747 4.722) 21.536 4.709 ( -6.700 5.192 5.844) 10.296 7.842 ( 4.864 -5.659 8.224) 11.105 9.390 ( -3.946 -5.951 -9.204) 11.649 9.945 ( 3.944 0.943 -0.163) 4.059 10.212 ( -3.804 0.192 0.283) 3.819 ======================= Grid point 558 (114/120) ======================= q-point: (-0.27 0.40 0.13) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 7.40e-04 1.65e-04 Number of triplets: 904 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 3.698 ( 22.549 6.578 0.000) 23.489 4.781 ( -0.254 -6.548 0.000) 6.553 7.665 ( 13.590 -10.634 0.000) 17.256 9.451 ( -12.057 6.838 -0.000) 13.861 9.921 ( 3.039 2.099 0.000) 3.693 10.254 ( -4.009 -1.212 -0.000) 4.188 ======================= Grid point 571 (115/120) ======================= q-point: ( 0.60 0.47 0.13) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 7.40e-04 1.65e-04 Number of triplets: 904 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 3.893 ( -0.000 11.986 4.107) 12.670 4.134 ( 0.000 20.478 2.578) 20.640 8.041 ( -0.000 -7.889 17.487) 19.184 9.648 ( 0.000 -12.525 -10.671) 16.455 10.045 ( 0.000 2.083 0.819) 2.238 10.092 ( -0.000 -1.766 -4.382) 4.725 ======================= Grid point 572 (116/120) ======================= q-point: (-0.33 -0.53 0.13) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 7.40e-04 1.65e-04 Number of triplets: 904 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 3.939 ( 15.964 11.908 0.000) 19.916 4.486 ( -13.358 15.618 -0.000) 20.552 8.037 ( 2.568 -7.898 0.000) 8.305 9.415 ( -0.169 -12.462 0.000) 12.463 9.990 ( 5.185 0.284 0.000) 5.193 10.149 ( -5.036 1.657 -0.000) 5.302 ======================= Grid point 785 (117/120) ======================= q-point: ( 0.60 0.40 0.20) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 7.40e-04 1.65e-04 Number of triplets: 904 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 3.786 ( -0.000 0.027 20.138) 20.138 4.488 ( -0.000 17.319 4.861) 17.989 7.459 ( -0.000 5.759 22.595) 23.318 9.699 ( -0.000 -11.387 -14.469) 18.412 9.993 ( 0.000 -4.544 0.210) 4.549 10.215 ( -0.000 1.039 -5.760) 5.853 ======================= Grid point 786 (118/120) ======================= q-point: ( 0.67 0.40 0.20) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 7.40e-04 1.65e-04 Number of triplets: 1688 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 3.946 ( 8.916 -0.307 16.010) 18.328 4.680 ( 1.212 7.261 2.953) 7.932 7.733 ( 1.040 3.212 12.533) 12.980 9.405 ( -3.248 -7.176 -13.110) 15.294 9.969 ( 1.217 -1.214 1.761) 2.461 10.199 ( -0.752 1.286 -2.049) 2.534 ======================= Grid point 801 (119/120) ======================= q-point: ( 0.67 0.47 0.20) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 7.40e-04 1.65e-04 Number of triplets: 904 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 4.124 ( -0.000 6.273 7.691) 9.925 4.563 ( 0.000 13.840 1.495) 13.920 7.897 ( -0.000 -3.440 12.196) 12.672 9.344 ( -0.000 -10.912 -11.242) 15.667 10.012 ( 0.000 -1.452 0.705) 1.615 10.149 ( -0.000 2.505 -1.024) 2.706 ======================= Grid point 802 (120/120) ======================= q-point: (-0.27 0.47 0.20) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 7.40e-04 1.65e-04 Number of triplets: 904 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 4.147 ( 13.104 4.498 0.000) 13.855 4.711 ( -4.435 2.044 -0.000) 4.884 7.897 ( 5.467 -3.336 0.000) 6.404 9.226 ( -5.708 -1.912 -0.000) 6.020 9.993 ( 2.363 0.281 0.000) 2.380 10.176 ( -2.269 0.187 -0.000) 2.277 =================== 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 3/20250 10.0 807.468 807.468 807.468 -0.000 0.000 0.000 3/20250 20.0 418.007 418.007 418.007 -0.000 0.000 0.000 3/20250 30.0 314.130 314.130 314.130 -0.000 0.000 0.000 3/20250 40.0 262.637 262.637 262.637 -0.000 0.000 0.000 3/20250 50.0 227.171 227.171 227.171 -0.000 0.000 0.000 3/20250 60.0 195.929 195.929 195.929 -0.000 0.000 0.000 3/20250 70.0 167.868 167.868 167.868 -0.000 0.000 0.000 3/20250 80.0 143.952 143.952 143.952 -0.000 0.000 0.000 3/20250 90.0 124.375 124.375 124.375 -0.000 0.000 0.000 3/20250 100.0 108.633 108.633 108.633 -0.000 0.000 0.000 3/20250 110.0 96.002 96.002 96.002 -0.000 0.000 0.000 3/20250 120.0 85.801 85.801 85.801 -0.000 0.000 0.000 3/20250 130.0 77.474 77.474 77.474 -0.000 0.000 0.000 3/20250 140.0 70.591 70.591 70.591 -0.000 0.000 0.000 3/20250 150.0 64.830 64.830 64.830 -0.000 0.000 0.000 3/20250 160.0 59.950 59.950 59.950 -0.000 0.000 0.000 3/20250 170.0 55.770 55.770 55.770 -0.000 0.000 0.000 3/20250 180.0 52.152 52.152 52.152 -0.000 0.000 0.000 3/20250 190.0 48.991 48.991 48.991 -0.000 0.000 0.000 3/20250 200.0 46.206 46.206 46.206 -0.000 0.000 0.000 3/20250 210.0 43.734 43.734 43.734 -0.000 0.000 0.000 3/20250 220.0 41.524 41.524 41.524 -0.000 0.000 0.000 3/20250 230.0 39.537 39.537 39.537 -0.000 0.000 0.000 3/20250 240.0 37.739 37.739 37.739 -0.000 0.000 0.000 3/20250 250.0 36.105 36.105 36.105 -0.000 0.000 0.000 3/20250 260.0 34.613 34.613 34.613 -0.000 0.000 0.000 3/20250 270.0 33.244 33.244 33.244 -0.000 0.000 0.000 3/20250 280.0 31.984 31.984 31.984 -0.000 0.000 0.000 3/20250 290.0 30.819 30.819 30.819 -0.000 0.000 0.000 3/20250 300.0 29.740 29.740 29.740 -0.000 0.000 0.000 3/20250 310.0 28.737 28.737 28.737 -0.000 0.000 0.000 3/20250 320.0 27.801 27.801 27.801 -0.000 0.000 0.000 3/20250 330.0 26.927 26.927 26.927 -0.000 0.000 0.000 3/20250 340.0 26.108 26.108 26.108 -0.000 0.000 0.000 3/20250 350.0 25.339 25.339 25.339 -0.000 0.000 0.000 3/20250 360.0 24.615 24.615 24.615 -0.000 0.000 0.000 3/20250 370.0 23.933 23.933 23.933 -0.000 0.000 0.000 3/20250 380.0 23.288 23.288 23.288 -0.000 0.000 0.000 3/20250 390.0 22.679 22.679 22.679 -0.000 0.000 0.000 3/20250 400.0 22.101 22.101 22.101 -0.000 0.000 0.000 3/20250 410.0 21.553 21.553 21.553 -0.000 0.000 0.000 3/20250 420.0 21.032 21.032 21.032 -0.000 0.000 0.000 3/20250 430.0 20.536 20.536 20.536 -0.000 0.000 0.000 3/20250 440.0 20.064 20.064 20.064 -0.000 0.000 0.000 3/20250 450.0 19.613 19.613 19.613 -0.000 0.000 0.000 3/20250 460.0 19.182 19.182 19.182 -0.000 0.000 0.000 3/20250 470.0 18.771 18.771 18.771 -0.000 0.000 0.000 3/20250 480.0 18.377 18.377 18.377 -0.000 0.000 0.000 3/20250 490.0 18.000 18.000 18.000 -0.000 0.000 0.000 3/20250 500.0 17.638 17.638 17.638 -0.000 0.000 0.000 3/20250 510.0 17.290 17.290 17.290 -0.000 0.000 0.000 3/20250 520.0 16.957 16.957 16.957 -0.000 0.000 0.000 3/20250 530.0 16.636 16.636 16.636 -0.000 0.000 0.000 3/20250 540.0 16.327 16.327 16.327 -0.000 0.000 0.000 3/20250 550.0 16.030 16.030 16.030 -0.000 0.000 0.000 3/20250 560.0 15.743 15.743 15.743 -0.000 0.000 0.000 3/20250 570.0 15.467 15.467 15.467 -0.000 0.000 0.000 3/20250 580.0 15.200 15.200 15.200 -0.000 0.000 0.000 3/20250 590.0 14.943 14.943 14.943 -0.000 0.000 0.000 3/20250 600.0 14.694 14.694 14.694 -0.000 0.000 0.000 3/20250 610.0 14.454 14.454 14.454 -0.000 0.000 0.000 3/20250 620.0 14.221 14.221 14.221 -0.000 0.000 0.000 3/20250 630.0 13.996 13.996 13.996 -0.000 0.000 0.000 3/20250 640.0 13.778 13.778 13.778 -0.000 0.000 0.000 3/20250 650.0 13.566 13.566 13.566 -0.000 0.000 0.000 3/20250 660.0 13.361 13.361 13.361 -0.000 0.000 0.000 3/20250 670.0 13.163 13.163 13.163 -0.000 0.000 0.000 3/20250 680.0 12.970 12.970 12.970 -0.000 0.000 0.000 3/20250 690.0 12.783 12.783 12.783 -0.000 0.000 0.000 3/20250 700.0 12.601 12.601 12.601 -0.000 0.000 0.000 3/20250 710.0 12.424 12.424 12.424 -0.000 0.000 0.000 3/20250 720.0 12.253 12.253 12.253 -0.000 0.000 0.000 3/20250 730.0 12.086 12.086 12.086 -0.000 0.000 0.000 3/20250 740.0 11.923 11.923 11.923 -0.000 0.000 0.000 3/20250 750.0 11.765 11.765 11.765 -0.000 0.000 0.000 3/20250 760.0 11.611 11.611 11.611 -0.000 0.000 0.000 3/20250 770.0 11.461 11.461 11.461 -0.000 0.000 0.000 3/20250 780.0 11.315 11.315 11.315 -0.000 0.000 0.000 3/20250 790.0 11.173 11.173 11.173 -0.000 0.000 0.000 3/20250 800.0 11.034 11.034 11.034 -0.000 0.000 0.000 3/20250 810.0 10.899 10.899 10.899 -0.000 0.000 0.000 3/20250 820.0 10.767 10.767 10.767 -0.000 0.000 0.000 3/20250 830.0 10.638 10.638 10.638 -0.000 0.000 0.000 3/20250 840.0 10.512 10.512 10.512 -0.000 0.000 0.000 3/20250 850.0 10.389 10.389 10.389 -0.000 0.000 0.000 3/20250 860.0 10.269 10.269 10.269 -0.000 0.000 0.000 3/20250 870.0 10.152 10.152 10.152 -0.000 0.000 0.000 3/20250 880.0 10.037 10.037 10.037 -0.000 0.000 0.000 3/20250 890.0 9.925 9.925 9.925 -0.000 0.000 0.000 3/20250 900.0 9.816 9.816 9.816 -0.000 0.000 0.000 3/20250 910.0 9.709 9.709 9.709 -0.000 0.000 0.000 3/20250 920.0 9.604 9.604 9.604 -0.000 0.000 0.000 3/20250 930.0 9.502 9.502 9.502 -0.000 0.000 0.000 3/20250 940.0 9.401 9.401 9.401 -0.000 0.000 0.000 3/20250 950.0 9.303 9.303 9.303 -0.000 0.000 0.000 3/20250 960.0 9.207 9.207 9.207 -0.000 0.000 0.000 3/20250 970.0 9.113 9.113 9.113 -0.000 0.000 0.000 3/20250 980.0 9.020 9.020 9.020 -0.000 0.000 0.000 3/20250 990.0 8.930 8.930 8.930 -0.000 0.000 0.000 3/20250 1000.0 8.841 8.841 8.841 -0.000 0.000 0.000 3/20250 Thermal conductivity related properties were written into "kappa-m151515.hdf5". Summary of calculation was written in "phono3py.yaml". -------------------------[time 2026-01-08 00:12:59]------------------------- _ ___ _ __ __| | / _ \ '_ \ / _` | | __/ | | | (_| | \___|_| |_|\__,_|