----------------------------- ------- calculate fc2 ------- ----------------------------- _ _ __ | |__ ___ _ __ ___ _ __ _ _ | '_ \| '_ \ / _ \| '_ \ / _ \ | '_ \| | | | | |_) | | | | (_) | | | | (_) || |_) | |_| | | .__/|_| |_|\___/|_| |_|\___(_) .__/ \__, | |_| |_| |___/ 2.47.1 -------------------------[time 2026-01-07 23:45:03]------------------------- Compiled with OpenMP support (max 128 threads). Running in phonopy.load mode. Python version 3.14.2 Spglib version 2.6.1 Crystal structure was read from "phonopy_mlp_eval_fc2_dataset.yaml.xz". Unit of length: angstrom Settings: Supercell: [2 2 2] Primitive matrix: [0. 0.5 0.5] [0.5 0. 0.5] [0.5 0.5 0. ] Spacegroup: F-43m (216) Number of symmetry operations in supercell: 768 ------------------------------ primitive cell ------------------------------ Lattice vectors: a 0.000000000000000 2.677531999999999 2.677531999999999 b 2.677531999999999 0.000000000000000 2.677531999999999 c 2.677531999999999 2.677531999999999 0.000000000000000 Atomic positions (fractional): *1 S 0.25000000000000 0.25000000000000 0.25000000000000 32.065 *2 Zn 0.00000000000000 0.00000000000000 0.00000000000000 65.380 -------------------------------- unit cell --------------------------------- Lattice vectors: a 5.355063999999999 0.000000000000000 0.000000000000000 b 0.000000000000000 5.355063999999999 0.000000000000000 c 0.000000000000000 0.000000000000000 5.355063999999999 Atomic positions (fractional): *1 S 0.25000000000000 0.75000000000000 0.75000000000000 32.065 > 1 2 S 0.25000000000000 0.25000000000000 0.25000000000000 32.065 > 1 3 S 0.75000000000000 0.75000000000000 0.25000000000000 32.065 > 1 4 S 0.75000000000000 0.25000000000000 0.75000000000000 32.065 > 1 *5 Zn 0.00000000000000 0.00000000000000 0.00000000000000 65.380 > 2 6 Zn 0.00000000000000 0.50000000000000 0.50000000000000 65.380 > 2 7 Zn 0.50000000000000 0.00000000000000 0.50000000000000 65.380 > 2 8 Zn 0.50000000000000 0.50000000000000 0.00000000000000 65.380 > 2 -------------------------------- super cell -------------------------------- Lattice vectors: a 10.710127999999997 0.000000000000000 0.000000000000000 b 0.000000000000000 10.710127999999997 0.000000000000000 c 0.000000000000000 0.000000000000000 10.710127999999997 Atomic positions (fractional): *1 S 0.12500000000000 0.37500000000000 0.37500000000000 32.065 > 1 2 S 0.62500000000000 0.37500000000000 0.37500000000000 32.065 > 1 3 S 0.12500000000000 0.87500000000000 0.37500000000000 32.065 > 1 4 S 0.62500000000000 0.87500000000000 0.37500000000000 32.065 > 1 5 S 0.12500000000000 0.37500000000000 0.87500000000000 32.065 > 1 6 S 0.62500000000000 0.37500000000000 0.87500000000000 32.065 > 1 7 S 0.12500000000000 0.87500000000000 0.87500000000000 32.065 > 1 8 S 0.62500000000000 0.87500000000000 0.87500000000000 32.065 > 1 9 S 0.12500000000000 0.12500000000000 0.12500000000000 32.065 > 1 10 S 0.62500000000000 0.12500000000000 0.12500000000000 32.065 > 1 11 S 0.12500000000000 0.62500000000000 0.12500000000000 32.065 > 1 12 S 0.62500000000000 0.62500000000000 0.12500000000000 32.065 > 1 13 S 0.12500000000000 0.12500000000000 0.62500000000000 32.065 > 1 14 S 0.62500000000000 0.12500000000000 0.62500000000000 32.065 > 1 15 S 0.12500000000000 0.62500000000000 0.62500000000000 32.065 > 1 16 S 0.62500000000000 0.62500000000000 0.62500000000000 32.065 > 1 17 S 0.37500000000000 0.37500000000000 0.12500000000000 32.065 > 1 18 S 0.87500000000000 0.37500000000000 0.12500000000000 32.065 > 1 19 S 0.37500000000000 0.87500000000000 0.12500000000000 32.065 > 1 20 S 0.87500000000000 0.87500000000000 0.12500000000000 32.065 > 1 21 S 0.37500000000000 0.37500000000000 0.62500000000000 32.065 > 1 22 S 0.87500000000000 0.37500000000000 0.62500000000000 32.065 > 1 23 S 0.37500000000000 0.87500000000000 0.62500000000000 32.065 > 1 24 S 0.87500000000000 0.87500000000000 0.62500000000000 32.065 > 1 25 S 0.37500000000000 0.12500000000000 0.37500000000000 32.065 > 1 26 S 0.87500000000000 0.12500000000000 0.37500000000000 32.065 > 1 27 S 0.37500000000000 0.62500000000000 0.37500000000000 32.065 > 1 28 S 0.87500000000000 0.62500000000000 0.37500000000000 32.065 > 1 29 S 0.37500000000000 0.12500000000000 0.87500000000000 32.065 > 1 30 S 0.87500000000000 0.12500000000000 0.87500000000000 32.065 > 1 31 S 0.37500000000000 0.62500000000000 0.87500000000000 32.065 > 1 32 S 0.87500000000000 0.62500000000000 0.87500000000000 32.065 > 1 *33 Zn 0.00000000000000 0.00000000000000 0.00000000000000 65.380 > 2 34 Zn 0.50000000000000 0.00000000000000 0.00000000000000 65.380 > 2 35 Zn 0.00000000000000 0.50000000000000 0.00000000000000 65.380 > 2 36 Zn 0.50000000000000 0.50000000000000 0.00000000000000 65.380 > 2 37 Zn 0.00000000000000 0.00000000000000 0.50000000000000 65.380 > 2 38 Zn 0.50000000000000 0.00000000000000 0.50000000000000 65.380 > 2 39 Zn 0.00000000000000 0.50000000000000 0.50000000000000 65.380 > 2 40 Zn 0.50000000000000 0.50000000000000 0.50000000000000 65.380 > 2 41 Zn 0.00000000000000 0.25000000000000 0.25000000000000 65.380 > 2 42 Zn 0.50000000000000 0.25000000000000 0.25000000000000 65.380 > 2 43 Zn 0.00000000000000 0.75000000000000 0.25000000000000 65.380 > 2 44 Zn 0.50000000000000 0.75000000000000 0.25000000000000 65.380 > 2 45 Zn 0.00000000000000 0.25000000000000 0.75000000000000 65.380 > 2 46 Zn 0.50000000000000 0.25000000000000 0.75000000000000 65.380 > 2 47 Zn 0.00000000000000 0.75000000000000 0.75000000000000 65.380 > 2 48 Zn 0.50000000000000 0.75000000000000 0.75000000000000 65.380 > 2 49 Zn 0.25000000000000 0.00000000000000 0.25000000000000 65.380 > 2 50 Zn 0.75000000000000 0.00000000000000 0.25000000000000 65.380 > 2 51 Zn 0.25000000000000 0.50000000000000 0.25000000000000 65.380 > 2 52 Zn 0.75000000000000 0.50000000000000 0.25000000000000 65.380 > 2 53 Zn 0.25000000000000 0.00000000000000 0.75000000000000 65.380 > 2 54 Zn 0.75000000000000 0.00000000000000 0.75000000000000 65.380 > 2 55 Zn 0.25000000000000 0.50000000000000 0.75000000000000 65.380 > 2 56 Zn 0.75000000000000 0.50000000000000 0.75000000000000 65.380 > 2 57 Zn 0.25000000000000 0.25000000000000 0.00000000000000 65.380 > 2 58 Zn 0.75000000000000 0.25000000000000 0.00000000000000 65.380 > 2 59 Zn 0.25000000000000 0.75000000000000 0.00000000000000 65.380 > 2 60 Zn 0.75000000000000 0.75000000000000 0.00000000000000 65.380 > 2 61 Zn 0.25000000000000 0.25000000000000 0.50000000000000 65.380 > 2 62 Zn 0.75000000000000 0.25000000000000 0.50000000000000 65.380 > 2 63 Zn 0.25000000000000 0.75000000000000 0.50000000000000 65.380 > 2 64 Zn 0.75000000000000 0.75000000000000 0.50000000000000 65.380 > 2 ---------------------------------------------------------------------------- NAC parameters were read from "phonopy_mlp_eval_fc2_dataset.yaml.xz". --------------------------- Dielectric constant ---------------------------- 6.0715736 0.0000000 0.0000000 0.0000000 6.0715736 0.0000000 0.0000000 0.0000000 6.0715736 -------------------------- Born effective charges -------------------------- 1 S -1.9548948 0.0000000 0.0000000 0.0000000 -1.9548948 0.0000000 0.0000000 0.0000000 -1.9548948 2 Zn 1.9548948 0.0000000 0.0000000 0.0000000 1.9548948 0.0000000 0.0000000 0.0000000 1.9548948 ---------------------------------------------------------------------------- Displacement-force dataset was read from "phonopy_mlp_eval_fc2_dataset.yaml.xz". -------------------------------- Symfc start ------------------------------- Symfc version 1.5.4 (https://github.com/symfc/symfc) Citation: A. Seko and A. Togo, Phys. Rev. B, 110, 214302 (2024) Computing [2] order force constants. Permutation basis: 192/192 Permutation basis: 852/852 Construct permutation basis matrix. Finding block diagonal structure in projector. Using scipy connected_components. Rank of projector: 42 Number of blocks in projector: 42 Finding block diagonal structure in projector. Using scipy connected_components. Number of blocks in projector (Sum rule): 2 --- Eigsh_solver_block: 1 / 2 --- Block_size: 26 Use standard eigh solver. --- Eigsh_solver_block: 2 / 2 --- Block_size: 16 Use standard eigh solver. Tree of FC basis block matrices: - (42, 40), data: False |-- (16, 16), data: True |-- (26, 24), data: True ----- Solver_atoms: 1 -- 64 / 64 Time (Solver_compr_matrix_reshape): 0.002 Solver_block: 80 / 80 - Time: 0.012 Solver: Calculate X.T @ X and X.T @ y (disp @ compr @ eigvecs).T @ (disp @ compr @ eigvecs): 0.015 --------------------------------- Symfc end -------------------------------- Max drift of force constants: -0.00000000 (zz) -0.00000000 (zz) Permutation basis: 192/192 Permutation basis: 852/852 Construct permutation basis matrix. Finding block diagonal structure in projector. Using scipy connected_components. Rank of projector: 42 Number of blocks in projector: 42 Finding block diagonal structure in projector. Using scipy connected_components. Number of blocks in projector (Sum rule): 2 --- Eigsh_solver_block: 1 / 2 --- Block_size: 26 Use standard eigh solver. --- Eigsh_solver_block: 2 / 2 --- Block_size: 16 Use standard eigh solver. Tree of FC basis block matrices: - (42, 40), data: False |-- (16, 16), data: True |-- (26, 24), data: True Max drift after symmetrization by symfc projector: -0.00000000 (xx) -0.00000000 (xx) Force constants are written into "force_constants.hdf5". ---------------------------------------------------------------------------- One of the following run modes may be specified for phonon calculations. - Mesh sampling (MESH, --mesh) - Q-points (QPOINTS, --qpoints) - Band structure (BAND, --band) - Animation (ANIME, --anime) - Modulation (MODULATION, --modulation) - Characters of Irreps (IRREPS, --irreps) - Create displacements (CREATE_DISPLACEMENTS, -d) ---------------------------------------------------------------------------- Summary of calculation was written in "phonopy.yaml". -------------------------[time 2026-01-07 23:45:06]------------------------- _ ___ _ __ __| | / _ \ '_ \ / _` | | __/ | | | (_| | \___|_| |_|\__,_| ---------------------------- ------ calculate fc3 ------- ---------------------------- _ _____ _ __ | |__ ___ _ __ ___|___ / _ __ _ _ | '_ \| '_ \ / _ \| '_ \ / _ \ |_ \| '_ \| | | | | |_) | | | | (_) | | | | (_) |__) | |_) | |_| | | .__/|_| |_|\___/|_| |_|\___/____/| .__/ \__, | |_| |_| |___/ 3.23.0 -------------------------[time 2026-01-07 23:45:06]------------------------- Compiled with OpenMP support (max 128 threads). Running in phono3py.load mode. Python version 3.14.2 Spglib version 2.6.1 ----------------------------- General settings ----------------------------- Run mode: force constants HDF5 data compression filter: gzip Crystal structure was read from "phono3py_mlp_eval_fc3_disp.yaml.xz". Supercell (dim): [2 2 2] Primitive matrix: [0. 0.5 0.5] [0.5 0. 0.5] [0.5 0.5 0. ] Spacegroup: F-43m (216) ------------------------------ primitive cell ------------------------------ Lattice vectors: a 0.000000000000000 2.677531999999999 2.677531999999999 b 2.677531999999999 0.000000000000000 2.677531999999999 c 2.677531999999999 2.677531999999999 0.000000000000000 Atomic positions (fractional): 1 S 0.25000000000000 0.25000000000000 0.25000000000000 32.065 2 Zn 0.00000000000000 0.00000000000000 0.00000000000000 65.380 -------------------------------- supercell --------------------------------- Lattice vectors: a 10.710127999999997 0.000000000000000 0.000000000000000 b 0.000000000000000 10.710127999999997 0.000000000000000 c 0.000000000000000 0.000000000000000 10.710127999999997 Atomic positions (fractional): 1 S 0.12500000000000 0.37500000000000 0.37500000000000 32.065 > 1 2 S 0.62500000000000 0.37500000000000 0.37500000000000 32.065 > 1 3 S 0.12500000000000 0.87500000000000 0.37500000000000 32.065 > 1 4 S 0.62500000000000 0.87500000000000 0.37500000000000 32.065 > 1 5 S 0.12500000000000 0.37500000000000 0.87500000000000 32.065 > 1 6 S 0.62500000000000 0.37500000000000 0.87500000000000 32.065 > 1 7 S 0.12500000000000 0.87500000000000 0.87500000000000 32.065 > 1 8 S 0.62500000000000 0.87500000000000 0.87500000000000 32.065 > 1 9 S 0.12500000000000 0.12500000000000 0.12500000000000 32.065 > 1 10 S 0.62500000000000 0.12500000000000 0.12500000000000 32.065 > 1 11 S 0.12500000000000 0.62500000000000 0.12500000000000 32.065 > 1 12 S 0.62500000000000 0.62500000000000 0.12500000000000 32.065 > 1 13 S 0.12500000000000 0.12500000000000 0.62500000000000 32.065 > 1 14 S 0.62500000000000 0.12500000000000 0.62500000000000 32.065 > 1 15 S 0.12500000000000 0.62500000000000 0.62500000000000 32.065 > 1 16 S 0.62500000000000 0.62500000000000 0.62500000000000 32.065 > 1 17 S 0.37500000000000 0.37500000000000 0.12500000000000 32.065 > 1 18 S 0.87500000000000 0.37500000000000 0.12500000000000 32.065 > 1 19 S 0.37500000000000 0.87500000000000 0.12500000000000 32.065 > 1 20 S 0.87500000000000 0.87500000000000 0.12500000000000 32.065 > 1 21 S 0.37500000000000 0.37500000000000 0.62500000000000 32.065 > 1 22 S 0.87500000000000 0.37500000000000 0.62500000000000 32.065 > 1 23 S 0.37500000000000 0.87500000000000 0.62500000000000 32.065 > 1 24 S 0.87500000000000 0.87500000000000 0.62500000000000 32.065 > 1 25 S 0.37500000000000 0.12500000000000 0.37500000000000 32.065 > 1 26 S 0.87500000000000 0.12500000000000 0.37500000000000 32.065 > 1 27 S 0.37500000000000 0.62500000000000 0.37500000000000 32.065 > 1 28 S 0.87500000000000 0.62500000000000 0.37500000000000 32.065 > 1 29 S 0.37500000000000 0.12500000000000 0.87500000000000 32.065 > 1 30 S 0.87500000000000 0.12500000000000 0.87500000000000 32.065 > 1 31 S 0.37500000000000 0.62500000000000 0.87500000000000 32.065 > 1 32 S 0.87500000000000 0.62500000000000 0.87500000000000 32.065 > 1 33 Zn 0.00000000000000 0.00000000000000 0.00000000000000 65.380 > 33 34 Zn 0.50000000000000 0.00000000000000 0.00000000000000 65.380 > 33 35 Zn 0.00000000000000 0.50000000000000 0.00000000000000 65.380 > 33 36 Zn 0.50000000000000 0.50000000000000 0.00000000000000 65.380 > 33 37 Zn 0.00000000000000 0.00000000000000 0.50000000000000 65.380 > 33 38 Zn 0.50000000000000 0.00000000000000 0.50000000000000 65.380 > 33 39 Zn 0.00000000000000 0.50000000000000 0.50000000000000 65.380 > 33 40 Zn 0.50000000000000 0.50000000000000 0.50000000000000 65.380 > 33 41 Zn 0.00000000000000 0.25000000000000 0.25000000000000 65.380 > 33 42 Zn 0.50000000000000 0.25000000000000 0.25000000000000 65.380 > 33 43 Zn 0.00000000000000 0.75000000000000 0.25000000000000 65.380 > 33 44 Zn 0.50000000000000 0.75000000000000 0.25000000000000 65.380 > 33 45 Zn 0.00000000000000 0.25000000000000 0.75000000000000 65.380 > 33 46 Zn 0.50000000000000 0.25000000000000 0.75000000000000 65.380 > 33 47 Zn 0.00000000000000 0.75000000000000 0.75000000000000 65.380 > 33 48 Zn 0.50000000000000 0.75000000000000 0.75000000000000 65.380 > 33 49 Zn 0.25000000000000 0.00000000000000 0.25000000000000 65.380 > 33 50 Zn 0.75000000000000 0.00000000000000 0.25000000000000 65.380 > 33 51 Zn 0.25000000000000 0.50000000000000 0.25000000000000 65.380 > 33 52 Zn 0.75000000000000 0.50000000000000 0.25000000000000 65.380 > 33 53 Zn 0.25000000000000 0.00000000000000 0.75000000000000 65.380 > 33 54 Zn 0.75000000000000 0.00000000000000 0.75000000000000 65.380 > 33 55 Zn 0.25000000000000 0.50000000000000 0.75000000000000 65.380 > 33 56 Zn 0.75000000000000 0.50000000000000 0.75000000000000 65.380 > 33 57 Zn 0.25000000000000 0.25000000000000 0.00000000000000 65.380 > 33 58 Zn 0.75000000000000 0.25000000000000 0.00000000000000 65.380 > 33 59 Zn 0.25000000000000 0.75000000000000 0.00000000000000 65.380 > 33 60 Zn 0.75000000000000 0.75000000000000 0.00000000000000 65.380 > 33 61 Zn 0.25000000000000 0.25000000000000 0.50000000000000 65.380 > 33 62 Zn 0.75000000000000 0.25000000000000 0.50000000000000 65.380 > 33 63 Zn 0.25000000000000 0.75000000000000 0.50000000000000 65.380 > 33 64 Zn 0.75000000000000 0.75000000000000 0.50000000000000 65.380 > 33 ---------------------------------------------------------------------------- NAC parameters were read from "phono3py_mlp_eval_fc3_disp.yaml.xz". --------------------------- Dielectric constant ---------------------------- 6.0715736 0.0000000 0.0000000 0.0000000 6.0715736 0.0000000 0.0000000 0.0000000 6.0715736 -------------------------- Born effective charges -------------------------- 1 S -1.9548948 0.0000000 0.0000000 0.0000000 -1.9548948 0.0000000 0.0000000 0.0000000 -1.9548948 2 Zn 1.9548948 0.0000000 0.0000000 0.0000000 1.9548948 0.0000000 0.0000000 0.0000000 1.9548948 ---------------------------------------------------------------------------- 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: -0.00000013 (xyz) -0.00000013 (xyz) -0.00000013 (xzy) fc3 was written into "fc3.hdf5". Max drift of fc2: -0.00000000 (xx) -0.00000000 (xx) fc2 was written into "fc2.hdf5". --------------------------- Calculation settings --------------------------- Non-analytical term correction (NAC): True NAC unit conversion factor: 14.39965 BZ integration: Tetrahedron-method Temperatures: 0.0 300.0 Cutoff frequency: 0.01 Frequency conversion factor to THz: 15.63330 ----------- None of ph-ph interaction calculation was performed. ----------- Summary of calculation was written in "phono3py.yaml". -------------------------[time 2026-01-07 23:45:07]------------------------- _ ___ _ __ __| | / _ \ '_ \ / _` | | __/ | | | (_| | \___|_| |_|\__,_| ---------------------------- ------ calculate LTC ------- ---------------------------- _ _____ _ __ | |__ ___ _ __ ___|___ / _ __ _ _ | '_ \| '_ \ / _ \| '_ \ / _ \ |_ \| '_ \| | | | | |_) | | | | (_) | | | | (_) |__) | |_) | |_| | | .__/|_| |_|\___/|_| |_|\___/____/| .__/ \__, | |_| |_| |___/ 3.23.0 -------------------------[time 2026-01-07 23:45:08]------------------------- Compiled with OpenMP support (max 128 threads). Running in phono3py.load mode. Python version 3.14.2 Spglib version 2.6.1 ----------------------------- General settings ----------------------------- Run mode: conductivity-RTA HDF5 data compression filter: gzip Crystal structure was read from "phono3py.yaml". Supercell (dim): [2 2 2] Primitive matrix: [0. 0.5 0.5] [0.5 0. 0.5] [0.5 0.5 0. ] Spacegroup: F-43m (216) ------------------------------ primitive cell ------------------------------ Lattice vectors: a 0.000000000000000 2.677531999999999 2.677531999999999 b 2.677531999999999 0.000000000000000 2.677531999999999 c 2.677531999999999 2.677531999999999 0.000000000000000 Atomic positions (fractional): 1 S 0.25000000000000 0.25000000000000 0.25000000000000 32.065 2 Zn 0.00000000000000 0.00000000000000 0.00000000000000 65.380 -------------------------------- supercell --------------------------------- Lattice vectors: a 10.710127999999997 0.000000000000000 0.000000000000000 b 0.000000000000000 10.710127999999997 0.000000000000000 c 0.000000000000000 0.000000000000000 10.710127999999997 Atomic positions (fractional): 1 S 0.12500000000000 0.37500000000000 0.37500000000000 32.065 > 1 2 S 0.62500000000000 0.37500000000000 0.37500000000000 32.065 > 1 3 S 0.12500000000000 0.87500000000000 0.37500000000000 32.065 > 1 4 S 0.62500000000000 0.87500000000000 0.37500000000000 32.065 > 1 5 S 0.12500000000000 0.37500000000000 0.87500000000000 32.065 > 1 6 S 0.62500000000000 0.37500000000000 0.87500000000000 32.065 > 1 7 S 0.12500000000000 0.87500000000000 0.87500000000000 32.065 > 1 8 S 0.62500000000000 0.87500000000000 0.87500000000000 32.065 > 1 9 S 0.12500000000000 0.12500000000000 0.12500000000000 32.065 > 1 10 S 0.62500000000000 0.12500000000000 0.12500000000000 32.065 > 1 11 S 0.12500000000000 0.62500000000000 0.12500000000000 32.065 > 1 12 S 0.62500000000000 0.62500000000000 0.12500000000000 32.065 > 1 13 S 0.12500000000000 0.12500000000000 0.62500000000000 32.065 > 1 14 S 0.62500000000000 0.12500000000000 0.62500000000000 32.065 > 1 15 S 0.12500000000000 0.62500000000000 0.62500000000000 32.065 > 1 16 S 0.62500000000000 0.62500000000000 0.62500000000000 32.065 > 1 17 S 0.37500000000000 0.37500000000000 0.12500000000000 32.065 > 1 18 S 0.87500000000000 0.37500000000000 0.12500000000000 32.065 > 1 19 S 0.37500000000000 0.87500000000000 0.12500000000000 32.065 > 1 20 S 0.87500000000000 0.87500000000000 0.12500000000000 32.065 > 1 21 S 0.37500000000000 0.37500000000000 0.62500000000000 32.065 > 1 22 S 0.87500000000000 0.37500000000000 0.62500000000000 32.065 > 1 23 S 0.37500000000000 0.87500000000000 0.62500000000000 32.065 > 1 24 S 0.87500000000000 0.87500000000000 0.62500000000000 32.065 > 1 25 S 0.37500000000000 0.12500000000000 0.37500000000000 32.065 > 1 26 S 0.87500000000000 0.12500000000000 0.37500000000000 32.065 > 1 27 S 0.37500000000000 0.62500000000000 0.37500000000000 32.065 > 1 28 S 0.87500000000000 0.62500000000000 0.37500000000000 32.065 > 1 29 S 0.37500000000000 0.12500000000000 0.87500000000000 32.065 > 1 30 S 0.87500000000000 0.12500000000000 0.87500000000000 32.065 > 1 31 S 0.37500000000000 0.62500000000000 0.87500000000000 32.065 > 1 32 S 0.87500000000000 0.62500000000000 0.87500000000000 32.065 > 1 33 Zn 0.00000000000000 0.00000000000000 0.00000000000000 65.380 > 33 34 Zn 0.50000000000000 0.00000000000000 0.00000000000000 65.380 > 33 35 Zn 0.00000000000000 0.50000000000000 0.00000000000000 65.380 > 33 36 Zn 0.50000000000000 0.50000000000000 0.00000000000000 65.380 > 33 37 Zn 0.00000000000000 0.00000000000000 0.50000000000000 65.380 > 33 38 Zn 0.50000000000000 0.00000000000000 0.50000000000000 65.380 > 33 39 Zn 0.00000000000000 0.50000000000000 0.50000000000000 65.380 > 33 40 Zn 0.50000000000000 0.50000000000000 0.50000000000000 65.380 > 33 41 Zn 0.00000000000000 0.25000000000000 0.25000000000000 65.380 > 33 42 Zn 0.50000000000000 0.25000000000000 0.25000000000000 65.380 > 33 43 Zn 0.00000000000000 0.75000000000000 0.25000000000000 65.380 > 33 44 Zn 0.50000000000000 0.75000000000000 0.25000000000000 65.380 > 33 45 Zn 0.00000000000000 0.25000000000000 0.75000000000000 65.380 > 33 46 Zn 0.50000000000000 0.25000000000000 0.75000000000000 65.380 > 33 47 Zn 0.00000000000000 0.75000000000000 0.75000000000000 65.380 > 33 48 Zn 0.50000000000000 0.75000000000000 0.75000000000000 65.380 > 33 49 Zn 0.25000000000000 0.00000000000000 0.25000000000000 65.380 > 33 50 Zn 0.75000000000000 0.00000000000000 0.25000000000000 65.380 > 33 51 Zn 0.25000000000000 0.50000000000000 0.25000000000000 65.380 > 33 52 Zn 0.75000000000000 0.50000000000000 0.25000000000000 65.380 > 33 53 Zn 0.25000000000000 0.00000000000000 0.75000000000000 65.380 > 33 54 Zn 0.75000000000000 0.00000000000000 0.75000000000000 65.380 > 33 55 Zn 0.25000000000000 0.50000000000000 0.75000000000000 65.380 > 33 56 Zn 0.75000000000000 0.50000000000000 0.75000000000000 65.380 > 33 57 Zn 0.25000000000000 0.25000000000000 0.00000000000000 65.380 > 33 58 Zn 0.75000000000000 0.25000000000000 0.00000000000000 65.380 > 33 59 Zn 0.25000000000000 0.75000000000000 0.00000000000000 65.380 > 33 60 Zn 0.75000000000000 0.75000000000000 0.00000000000000 65.380 > 33 61 Zn 0.25000000000000 0.25000000000000 0.50000000000000 65.380 > 33 62 Zn 0.75000000000000 0.25000000000000 0.50000000000000 65.380 > 33 63 Zn 0.25000000000000 0.75000000000000 0.50000000000000 65.380 > 33 64 Zn 0.75000000000000 0.75000000000000 0.50000000000000 65.380 > 33 ---------------------------------------------------------------------------- NAC parameters were read from "phono3py.yaml". --------------------------- Dielectric constant ---------------------------- 6.0715736 0.0000000 0.0000000 0.0000000 6.0715736 0.0000000 0.0000000 0.0000000 6.0715736 -------------------------- Born effective charges -------------------------- 1 S -1.9548948 0.0000000 0.0000000 0.0000000 -1.9548948 0.0000000 0.0000000 0.0000000 -1.9548948 2 Zn 1.9548948 0.0000000 0.0000000 0.0000000 1.9548948 0.0000000 0.0000000 0.0000000 1.9548948 ---------------------------------------------------------------------------- fc3 was read from "fc3.hdf5". fc2 was read from "fc2.hdf5". ----------------------------- Force constants ------------------------------ Max drift of fc3: -0.00000013 (xyz) -0.00000013 (xyz) -0.00000013 (xzy) 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 ... [ 16 16 16 ] fc3-r2q-transformation over three atoms: True --------------------------- Phonon calculations ---------------------------- Use NAC by Gonze et al. (no real space sum in current implementation) PRB 50, 13035(R) (1994), PRB 55, 10355 (1997) G-cutoff distance: 1.23, Number of G-points: 307, Lambda: 0.32 Running harmonic phonon calculations... -------------------- Lattice thermal conductivity (RTA) -------------------- ======================= Grid point 0 (1/145) ======================= q-point: ( 0.00 0.00 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.65e-04 5.98e-04 Number of triplets: 145 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| -0.000 ( 0.000 0.000 0.000) 0.000 -0.000 ( 0.000 0.000 0.000) 0.000 0.000 ( 0.000 0.000 0.000) 0.000 8.403 ( 0.000 0.000 0.000) 0.000 8.403 ( 0.000 0.000 0.000) 0.000 8.403 ( 0.000 0.000 -0.000) 0.000 ======================= Grid point 1 (2/145) ======================= q-point: ( 0.06 0.00 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.65e-04 5.98e-04 Number of triplets: 408 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.553 ( -15.256 15.256 15.256) 26.425 0.553 ( -15.256 15.256 15.256) 26.425 1.176 ( -32.984 32.984 32.984) 57.129 8.428 ( -1.376 1.376 1.376) 2.384 8.428 ( -1.376 1.376 1.376) 2.384 10.211 ( 0.102 -0.102 -0.102) 0.176 ======================= Grid point 2 (3/145) ======================= q-point: ( 0.12 0.00 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.65e-04 5.98e-04 Number of triplets: 417 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.052 ( -13.055 13.055 13.055) 22.612 1.052 ( -13.055 13.055 13.055) 22.612 2.291 ( -30.481 30.481 30.481) 52.794 8.495 ( -2.367 2.367 2.367) 4.100 8.495 ( -2.367 2.367 2.367) 4.100 10.207 ( 0.169 -0.169 -0.169) 0.292 ======================= Grid point 3 (4/145) ======================= q-point: ( 0.19 0.00 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.65e-04 5.98e-04 Number of triplets: 408 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.457 ( -9.968 9.968 9.968) 17.266 1.457 ( -9.968 9.968 9.968) 17.266 3.296 ( -26.811 26.811 26.811) 46.438 8.586 ( -2.739 2.739 2.739) 4.744 8.586 ( -2.739 2.739 2.739) 4.744 10.199 ( 0.249 -0.249 -0.249) 0.431 ======================= Grid point 4 (5/145) ======================= q-point: ( 0.25 0.00 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.65e-04 5.98e-04 Number of triplets: 417 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.748 ( -6.688 6.688 6.688) 11.583 1.748 ( -6.688 6.688 6.688) 11.583 4.161 ( -22.507 22.507 22.507) 38.983 8.679 ( -2.492 2.492 2.492) 4.316 8.679 ( -2.492 2.492 2.492) 4.316 10.188 ( 0.462 -0.462 -0.462) 0.800 ======================= Grid point 5 (6/145) ======================= q-point: ( 0.31 0.00 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.65e-04 5.98e-04 Number of triplets: 408 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.930 ( -3.848 3.848 3.848) 6.664 1.930 ( -3.848 3.848 3.848) 6.664 4.869 ( -17.868 17.868 17.868) 30.948 8.756 ( -1.843 1.843 1.843) 3.193 8.756 ( -1.843 1.843 1.843) 3.193 10.165 ( 0.831 -0.831 -0.831) 1.440 ======================= Grid point 6 (7/145) ======================= q-point: ( 0.38 0.00 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.65e-04 5.98e-04 Number of triplets: 417 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.027 ( -1.827 1.827 1.827) 3.164 2.027 ( -1.827 1.827 1.827) 3.164 5.407 ( -12.745 12.745 12.745) 22.075 8.807 ( -1.099 1.099 1.099) 1.903 8.807 ( -1.099 1.099 1.099) 1.903 10.130 ( 1.098 -1.098 -1.098) 1.902 ======================= Grid point 7 (8/145) ======================= q-point: ( 0.44 0.00 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.65e-04 5.98e-04 Number of triplets: 408 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.068 ( -0.649 0.649 0.649) 1.125 2.068 ( -0.649 0.649 0.649) 1.125 5.751 ( -6.769 6.769 6.769) 11.725 8.834 ( -0.478 0.478 0.478) 0.827 8.834 ( -0.478 0.478 0.478) 0.827 10.095 ( 0.842 -0.842 -0.842) 1.458 ======================= Grid point 8 (9/145) ======================= q-point: (-0.50 0.00 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.65e-04 5.98e-04 Number of triplets: 213 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.079 ( -0.000 0.000 0.000) 0.000 2.079 ( -0.000 0.000 0.000) 0.000 5.871 ( -0.000 0.000 0.000) 0.000 8.842 ( -0.000 0.000 0.000) 0.000 8.842 ( -0.000 0.000 0.000) 0.000 10.079 ( -0.000 0.000 0.000) 0.000 ======================= Grid point 18 (10/145) ======================= q-point: ( 0.06 0.06 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.65e-04 5.98e-04 Number of triplets: 344 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.748 ( 0.000 -0.000 30.789) 30.789 0.748 ( 0.000 -0.000 30.789) 30.789 1.176 ( 0.000 -0.000 49.824) 49.824 8.443 ( 0.000 -0.000 3.435) 3.435 8.443 ( 0.000 -0.000 3.435) 3.435 10.206 ( -0.000 0.000 -0.598) 0.598 ======================= Grid point 19 (11/145) ======================= q-point: ( 0.12 0.06 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.65e-04 5.98e-04 Number of triplets: 1088 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.125 ( -2.017 2.017 28.661) 28.802 1.149 ( -4.414 4.414 26.219) 26.952 2.037 ( -22.253 22.253 39.889) 50.809 8.499 ( -0.596 0.596 4.878) 4.951 8.506 ( -1.063 1.063 4.903) 5.129 10.198 ( -0.062 0.062 -1.038) 1.042 ======================= Grid point 20 (12/145) ======================= q-point: ( 0.19 0.06 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.65e-04 5.98e-04 Number of triplets: 1096 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.490 ( -2.190 2.190 24.667) 24.861 1.529 ( -4.329 4.329 20.549) 21.442 3.012 ( -24.707 24.707 31.194) 46.840 8.580 ( -0.989 0.989 5.556) 5.729 8.601 ( -1.558 1.558 5.851) 6.252 10.186 ( -0.238 0.238 -1.537) 1.573 ======================= Grid point 21 (13/145) ======================= q-point: ( 0.25 0.06 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.65e-04 5.98e-04 Number of triplets: 1088 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.789 ( -0.698 0.698 20.435) 20.459 1.820 ( -2.592 2.592 15.373) 15.804 3.894 ( -22.790 22.790 24.396) 40.422 8.667 ( -0.889 0.889 5.329) 5.475 8.706 ( -1.305 1.305 6.108) 6.381 10.174 ( -0.359 0.359 -1.822) 1.892 ======================= Grid point 22 (14/145) ======================= q-point: ( 0.31 0.06 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.65e-04 5.98e-04 Number of triplets: 1096 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.998 ( 1.462 -1.462 16.971) 17.097 2.010 ( -0.480 0.480 11.172) 11.193 4.638 ( -19.418 19.418 18.391) 33.051 8.742 ( -0.566 0.566 4.430) 4.502 8.797 ( -0.462 0.462 5.654) 5.692 10.159 ( -0.109 0.109 -1.740) 1.746 ======================= Grid point 23 (15/145) ======================= q-point: ( 0.38 0.06 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.65e-04 5.98e-04 Number of triplets: 1088 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.111 ( 1.312 -1.312 8.135) 8.344 2.123 ( 3.367 -3.367 14.607) 15.364 5.224 ( -15.159 15.159 12.638) 24.886 8.797 ( -0.257 0.257 3.448) 3.467 8.856 ( 0.564 -0.564 4.626) 4.694 10.137 ( 0.475 -0.475 -1.254) 1.422 ======================= Grid point 24 (16/145) ======================= q-point: ( 0.44 0.06 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.65e-04 5.98e-04 Number of triplets: 1096 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.147 ( 2.471 -2.471 6.078) 7.011 2.191 ( 4.628 -4.628 13.422) 14.932 5.631 ( -9.873 9.873 6.530) 15.414 8.836 ( 0.022 -0.022 2.960) 2.960 8.879 ( 1.342 -1.342 3.243) 3.757 10.110 ( 0.902 -0.902 -0.352) 1.324 ======================= Grid point 25 (17/145) ======================= q-point: ( 0.50 0.06 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.65e-04 5.98e-04 Number of triplets: 1088 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.144 ( 3.008 -3.008 4.526) 6.212 2.229 ( 5.405 -5.405 13.248) 15.296 5.827 ( -3.513 3.513 -0.210) 4.972 8.867 ( 0.442 -0.442 3.186) 3.247 8.872 ( 1.658 -1.658 1.712) 2.903 10.092 ( 0.702 -0.702 0.750) 1.244 ======================= Grid point 26 (18/145) ======================= q-point: (-0.44 0.06 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.65e-04 5.98e-04 Number of triplets: 1096 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.115 ( 3.220 -3.220 2.915) 5.407 2.250 ( 6.232 -6.232 13.692) 16.283 5.786 ( 3.290 -3.290 -7.048) 8.446 8.845 ( 1.608 -1.608 0.198) 2.283 8.889 ( 1.253 -1.253 3.891) 4.276 10.097 ( 0.004 -0.004 1.387) 1.387 ======================= Grid point 27 (19/145) ======================= q-point: (-0.38 0.06 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.65e-04 5.98e-04 Number of triplets: 1088 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.058 ( 3.605 -3.605 0.813) 5.162 2.253 ( 7.704 -7.704 14.255) 17.942 5.516 ( 9.602 -9.602 -13.074) 18.850 8.803 ( 1.489 -1.489 -1.146) 2.398 8.895 ( 2.564 -2.564 4.520) 5.794 10.120 ( -0.649 0.649 1.003) 1.359 ======================= Grid point 28 (20/145) ======================= q-point: (-0.31 0.06 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.65e-04 5.98e-04 Number of triplets: 1096 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.958 ( 4.657 -4.657 -1.889) 6.852 2.214 ( 10.203 -10.203 14.535) 20.481 5.044 ( 15.103 -15.103 -17.887) 27.859 8.748 ( 1.574 -1.574 -2.131) 3.082 8.870 ( 4.149 -4.149 4.547) 7.423 10.145 ( -0.999 0.999 -0.118) 1.418 ======================= Grid point 29 (21/145) ======================= q-point: (-0.25 0.06 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.65e-04 5.98e-04 Number of triplets: 1088 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.788 ( 6.647 -6.647 -4.855) 10.580 2.106 ( 13.743 -13.743 14.391) 24.183 4.401 ( 20.145 -20.145 -21.529) 35.709 8.680 ( 1.920 -1.920 -2.562) 3.733 8.806 ( 5.492 -5.492 3.759) 8.629 10.163 ( -1.150 1.150 -1.088) 1.956 ======================= Grid point 30 (22/145) ======================= q-point: (-0.19 0.06 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.65e-04 5.98e-04 Number of triplets: 1096 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.530 ( 9.506 -9.506 -7.163) 15.232 1.902 ( 17.914 -17.914 13.949) 28.920 3.607 ( 25.158 -25.158 -23.583) 42.685 8.601 ( 2.334 -2.334 -2.318) 4.033 8.706 ( 6.001 -6.001 2.363) 8.810 10.176 ( -1.161 1.161 -1.258) 2.069 ======================= Grid point 31 (23/145) ======================= q-point: (-0.12 0.06 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.65e-04 5.98e-04 Number of triplets: 1088 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.183 ( 12.859 -12.859 -6.977) 19.477 1.594 ( 21.740 -21.740 12.542) 33.205 2.690 ( 30.382 -30.382 -21.365) 47.985 8.521 ( 2.491 -2.491 -1.415) 3.796 8.590 ( 5.346 -5.346 0.913) 7.616 10.189 ( -0.959 0.959 -0.702) 1.527 ======================= Grid point 32 (24/145) ======================= q-point: (-0.06 0.06 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.65e-04 5.98e-04 Number of triplets: 620 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.795 ( 15.768 -15.768 0.000) 22.300 1.157 ( 23.675 -23.675 0.000) 33.482 1.758 ( 35.510 -35.510 0.000) 50.219 8.458 ( 2.128 -2.128 0.000) 3.009 8.487 ( 3.698 -3.698 0.000) 5.230 10.203 ( -0.548 0.548 0.000) 0.775 ======================= Grid point 35 (25/145) ======================= q-point: ( 0.12 0.12 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.65e-04 5.98e-04 Number of triplets: 349 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.412 ( 0.000 -0.000 25.703) 25.703 1.412 ( 0.000 -0.000 25.703) 25.703 2.314 ( 0.000 -0.000 47.446) 47.446 8.560 ( 0.000 -0.000 6.409) 6.409 8.560 ( 0.000 -0.000 6.409) 6.409 10.184 ( -0.000 0.000 -1.367) 1.367 ======================= Grid point 36 (26/145) ======================= q-point: ( 0.19 0.12 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.65e-04 5.98e-04 Number of triplets: 1088 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.712 ( -1.539 1.539 21.456) 21.566 1.740 ( -2.786 2.786 23.233) 23.565 2.991 ( -11.560 11.560 41.053) 44.188 8.645 ( -0.300 0.300 7.474) 7.486 8.651 ( -0.784 0.784 7.376) 7.459 10.163 ( 0.086 -0.086 -1.920) 1.923 ======================= Grid point 37 (27/145) ======================= q-point: ( 0.25 0.12 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.65e-04 5.98e-04 Number of triplets: 1098 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.968 ( -1.145 1.145 16.601) 16.680 2.053 ( -1.024 1.024 21.965) 22.012 3.746 ( -15.899 15.899 31.547) 38.740 8.740 ( 0.046 -0.046 7.798) 7.798 8.761 ( -0.924 0.924 7.631) 7.742 10.139 ( -0.272 0.272 -2.369) 2.400 ======================= Grid point 38 (28/145) ======================= q-point: ( 0.31 0.12 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.65e-04 5.98e-04 Number of triplets: 1088 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.149 ( 0.169 -0.169 12.494) 12.497 2.291 ( 2.047 -2.047 20.810) 21.010 4.444 ( -16.318 16.318 22.888) 32.502 8.818 ( 0.839 -0.839 7.185) 7.283 8.863 ( -0.317 0.317 7.162) 7.176 10.124 ( -0.724 0.724 -2.225) 2.450 ======================= Grid point 39 (29/145) ======================= q-point: ( 0.38 0.12 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.65e-04 5.98e-04 Number of triplets: 1098 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.255 ( 1.702 -1.702 9.617) 9.914 2.445 ( 4.849 -4.849 19.652) 20.814 5.029 ( -14.477 14.477 15.407) 25.623 8.869 ( 1.358 -1.358 6.045) 6.343 8.936 ( 0.807 -0.807 6.115) 6.220 10.120 ( -0.642 0.642 -1.363) 1.638 ======================= Grid point 40 (30/145) ======================= q-point: ( 0.44 0.12 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.65e-04 5.98e-04 Number of triplets: 1088 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.300 ( 3.067 -3.067 7.856) 8.974 2.532 ( 6.696 -6.696 18.767) 21.021 5.467 ( -10.866 10.866 8.453) 17.539 8.901 ( 1.310 -1.310 5.160) 5.483 8.967 ( 2.002 -2.002 4.713) 5.497 10.120 ( -0.040 0.040 -0.058) 0.081 ======================= Grid point 41 (31/145) ======================= q-point: ( 0.50 0.12 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.65e-04 5.98e-04 Number of triplets: 1098 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.300 ( 4.123 -4.123 6.708) 8.888 2.581 ( 7.502 -7.502 18.355) 21.201 5.720 ( -5.616 5.616 1.417) 8.067 8.933 ( 0.999 -0.999 5.056) 5.250 8.955 ( 2.844 -2.844 3.167) 5.119 10.121 ( 0.510 -0.510 1.225) 1.422 ======================= Grid point 42 (32/145) ======================= q-point: (-0.44 0.12 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.65e-04 5.98e-04 Number of triplets: 1088 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.266 ( 4.903 -4.903 5.554) 8.883 2.616 ( 7.754 -7.754 18.435) 21.450 5.754 ( 0.703 -0.703 -5.542) 5.631 8.912 ( 3.143 -3.143 1.640) 4.738 8.973 ( 0.985 -0.985 5.664) 5.832 10.125 ( 0.651 -0.651 1.804) 2.025 ======================= Grid point 43 (33/145) ======================= q-point: (-0.38 0.12 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.65e-04 5.98e-04 Number of triplets: 1098 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.199 ( 5.598 -5.598 3.930) 8.838 2.648 ( 8.267 -8.267 18.776) 22.118 5.562 ( 7.045 -7.045 -11.534) 15.241 8.851 ( 3.000 -3.000 0.288) 4.253 9.013 ( 1.772 -1.772 6.388) 6.862 10.130 ( 0.464 -0.464 1.133) 1.310 ======================= Grid point 44 (34/145) ======================= q-point: (-0.31 0.12 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.65e-04 5.98e-04 Number of triplets: 1088 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.092 ( 6.513 -6.513 1.753) 9.377 2.660 ( 9.739 -9.739 18.818) 23.321 5.168 ( 12.748 -12.748 -15.734) 23.929 8.781 ( 2.697 -2.697 -0.703) 3.878 9.030 ( 3.451 -3.451 6.476) 8.109 10.128 ( 0.033 -0.033 -0.435) 0.438 ======================= Grid point 45 (35/145) ======================= q-point: (-0.25 0.12 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.65e-04 5.98e-04 Number of triplets: 1098 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.932 ( 7.922 -7.922 -0.512) 11.215 2.619 ( 12.341 -12.341 17.552) 24.752 4.613 ( 17.951 -17.951 -17.391) 30.772 8.710 ( 2.502 -2.502 -1.137) 3.717 8.995 ( 5.526 -5.526 5.281) 9.432 10.122 ( -0.672 0.672 -1.600) 1.861 ======================= Grid point 46 (36/145) ======================= q-point: (-0.19 0.12 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.65e-04 5.98e-04 Number of triplets: 1088 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.710 ( 9.858 -9.858 -1.724) 14.048 2.476 ( 15.570 -15.570 12.816) 25.478 3.943 ( 23.103 -23.103 -14.195) 35.623 8.639 ( 2.510 -2.510 -0.897) 3.662 8.895 ( 6.988 -6.988 2.730) 10.253 10.128 ( -1.345 1.345 -1.290) 2.298 ======================= Grid point 47 (37/145) ======================= q-point: (-0.12 0.12 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.65e-04 5.98e-04 Number of triplets: 621 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.442 ( 11.918 -11.918 0.000) 16.855 2.160 ( 18.745 -18.745 0.000) 26.509 3.248 ( 27.980 -27.980 0.000) 39.570 8.574 ( 2.594 -2.594 0.000) 3.669 8.744 ( 6.944 -6.944 0.000) 9.820 10.154 ( -1.470 1.470 0.000) 2.079 ======================= Grid point 52 (38/145) ======================= q-point: ( 0.19 0.19 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.65e-04 5.98e-04 Number of triplets: 344 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.934 ( 0.000 -0.000 18.884) 18.884 1.934 ( 0.000 -0.000 18.884) 18.884 3.379 ( 0.000 -0.000 43.612) 43.612 8.734 ( 0.000 -0.000 8.340) 8.340 8.734 ( 0.000 -0.000 8.340) 8.340 10.141 ( -0.000 0.000 -2.394) 2.394 ======================= Grid point 53 (39/145) ======================= q-point: ( 0.25 0.19 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.65e-04 5.98e-04 Number of triplets: 1088 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.138 ( -0.326 0.326 15.018) 15.025 2.197 ( -4.496 4.496 15.901) 17.126 3.927 ( -4.767 4.767 38.643) 39.226 8.836 ( -0.082 0.082 8.620) 8.621 8.840 ( -0.431 0.431 8.570) 8.592 10.108 ( 0.073 -0.073 -2.878) 2.880 ======================= Grid point 54 (40/145) ======================= q-point: ( 0.31 0.19 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.65e-04 5.98e-04 Number of triplets: 1096 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.295 ( 0.166 -0.166 11.412) 11.415 2.482 ( -4.073 4.073 14.632) 15.725 4.476 ( -7.257 7.257 30.691) 32.361 8.929 ( 0.737 -0.737 8.056) 8.124 8.947 ( -0.221 0.221 8.075) 8.081 10.079 ( -0.614 0.614 -2.765) 2.899 ======================= Grid point 55 (41/145) ======================= q-point: ( 0.38 0.19 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.65e-04 5.98e-04 Number of triplets: 1088 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.398 ( 1.084 -1.084 8.824) 8.956 2.711 ( -0.746 0.746 14.691) 14.729 4.969 ( -8.352 8.352 22.066) 25.028 8.985 ( 1.850 -1.850 6.759) 7.247 9.031 ( 0.662 -0.662 7.013) 7.075 10.077 ( -1.451 1.451 -1.726) 2.681 ======================= Grid point 56 (42/145) ======================= q-point: ( 0.44 0.19 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.65e-04 5.98e-04 Number of triplets: 1096 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.453 ( 2.182 -2.182 7.308) 7.933 2.859 ( 2.826 -2.826 15.129) 15.648 5.368 ( -7.659 7.659 13.748) 17.502 9.007 ( 2.150 -2.150 5.534) 6.314 9.075 ( 1.957 -1.957 5.611) 6.256 10.102 ( -1.469 1.469 -0.163) 2.084 ======================= Grid point 57 (43/145) ======================= q-point: ( 0.50 0.19 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.65e-04 5.98e-04 Number of triplets: 1088 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.468 ( 3.352 -3.352 6.436) 7.993 2.941 ( 5.201 -5.201 15.483) 17.141 5.632 ( -4.784 4.784 5.831) 8.932 9.024 ( 1.539 -1.539 5.121) 5.565 9.071 ( 3.225 -3.225 4.076) 6.117 10.135 ( -0.722 0.722 1.225) 1.595 ======================= Grid point 58 (44/145) ======================= q-point: (-0.44 0.19 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.65e-04 5.98e-04 Number of triplets: 1096 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.447 ( 4.542 -4.542 5.615) 8.532 2.989 ( 6.125 -6.125 15.683) 17.916 5.715 ( 0.007 -0.007 -1.483) 1.483 9.023 ( 4.065 -4.065 2.560) 6.293 9.059 ( 0.720 -0.720 5.461) 5.555 10.159 ( 0.221 -0.221 1.847) 1.873 ======================= Grid point 60 (45/145) ======================= q-point: (-0.38 0.19 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.65e-04 5.98e-04 Number of triplets: 1088 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.386 ( 5.723 -5.723 4.390) 9.207 3.027 ( 6.257 -6.257 15.573) 17.911 5.596 ( 5.681 -5.681 -7.283) 10.844 8.946 ( 4.283 -4.283 1.209) 6.176 9.113 ( 0.507 -0.507 5.830) 5.874 10.164 ( 1.024 -1.024 1.323) 1.962 ======================= Grid point 61 (46/145) ======================= q-point: (-0.31 0.19 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.65e-04 5.98e-04 Number of triplets: 1096 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.280 ( 6.897 -6.897 2.657) 10.110 3.054 ( 6.681 -6.681 14.362) 17.192 5.292 ( 11.196 -11.196 -10.286) 18.881 8.857 ( 3.958 -3.958 0.209) 5.601 9.160 ( 1.425 -1.425 5.381) 5.745 10.143 ( 1.391 -1.391 -0.008) 1.968 ======================= Grid point 62 (47/145) ======================= q-point: (-0.25 0.19 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.65e-04 5.98e-04 Number of triplets: 1088 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.125 ( 8.077 -8.077 0.836) 11.453 3.029 ( 8.280 -8.280 10.110) 15.470 4.855 ( 16.124 -16.124 -8.771) 24.432 8.770 ( 3.370 -3.370 -0.236) 4.771 9.157 ( 3.507 -3.507 3.409) 6.018 10.108 ( 0.850 -0.850 -0.814) 1.452 ======================= Grid point 63 (48/145) ======================= q-point: (-0.19 0.19 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.65e-04 5.98e-04 Number of triplets: 620 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.927 ( 9.171 -9.171 0.000) 12.969 2.868 ( 11.385 -11.385 0.000) 16.101 4.369 ( 20.250 -20.250 0.000) 28.638 8.696 ( 2.832 -2.832 0.000) 4.005 9.067 ( 5.903 -5.903 0.000) 8.349 10.097 ( -0.456 0.456 0.000) 0.645 ======================= Grid point 70 (49/145) ======================= q-point: ( 0.25 0.25 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.65e-04 5.98e-04 Number of triplets: 349 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.294 ( 0.000 -0.000 12.059) 12.059 2.294 ( 0.000 -0.000 12.059) 12.059 4.339 ( 0.000 -0.000 38.412) 38.412 8.937 ( 0.000 -0.000 8.762) 8.762 8.937 ( 0.000 -0.000 8.762) 8.762 10.071 ( -0.000 0.000 -3.595) 3.595 ======================= Grid point 71 (50/145) ======================= q-point: ( 0.31 0.25 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.65e-04 5.98e-04 Number of triplets: 1088 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.417 ( 0.019 -0.019 9.050) 9.051 2.488 ( -5.541 5.541 9.339) 12.191 4.777 ( -0.866 0.866 33.896) 33.918 9.035 ( 0.287 -0.287 8.129) 8.140 9.039 ( -0.089 0.089 8.232) 8.233 10.029 ( -0.386 0.386 -3.775) 3.814 ======================= Grid point 72 (51/145) ======================= q-point: ( 0.38 0.25 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.65e-04 5.98e-04 Number of triplets: 1098 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.505 ( 0.296 -0.296 6.811) 6.824 2.742 ( -6.897 6.897 7.979) 12.601 5.158 ( -1.068 1.068 27.305) 27.347 9.102 ( 1.462 -1.462 6.554) 6.872 9.127 ( 0.387 -0.387 7.156) 7.177 10.013 ( -1.706 1.706 -2.740) 3.651 ======================= Grid point 73 (52/145) ======================= q-point: ( 0.44 0.25 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.65e-04 5.98e-04 Number of triplets: 1088 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.564 ( 0.841 -0.841 5.521) 5.647 2.973 ( -4.611 4.611 8.038) 10.350 5.460 ( -1.248 1.248 19.568) 19.647 9.121 ( 2.347 -2.347 4.767) 5.809 9.182 ( 1.433 -1.433 5.762) 6.108 10.046 ( -2.741 2.741 -0.872) 3.973 ======================= Grid point 74 (53/145) ======================= q-point: ( 0.50 0.25 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.65e-04 5.98e-04 Number of triplets: 1098 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.595 ( 1.722 -1.722 4.829) 5.408 3.137 ( -1.051 1.051 8.757) 8.882 5.665 ( -0.617 0.617 11.397) 11.430 9.118 ( 1.937 -1.937 3.892) 4.760 9.192 ( 2.799 -2.799 4.252) 5.810 10.109 ( -2.486 2.486 0.698) 3.584 ======================= Grid point 75 (54/145) ======================= q-point: ( 0.56 0.25 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.65e-04 5.98e-04 Number of triplets: 1088 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.594 ( 2.949 -2.949 4.184) 5.908 3.232 ( 1.745 -1.745 9.279) 9.601 5.744 ( 1.676 -1.676 3.779) 4.461 9.131 ( 0.751 -0.751 3.870) 4.013 9.152 ( 4.072 -4.072 2.769) 6.390 10.168 ( -1.299 1.299 1.405) 2.313 ======================= Grid point 76 (55/145) ======================= q-point: (-0.38 0.25 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.65e-04 5.98e-04 Number of triplets: 1098 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.551 ( 4.423 -4.423 3.158) 7.007 3.281 ( 3.067 -3.067 8.850) 9.856 5.671 ( 5.471 -5.471 -1.801) 7.944 9.071 ( 4.847 -4.847 1.443) 7.005 9.172 ( -0.238 0.238 3.746) 3.761 10.196 ( 0.234 -0.234 1.158) 1.204 ======================= Grid point 77 (56/145) ======================= q-point: (-0.31 0.25 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.65e-04 5.98e-04 Number of triplets: 1088 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.458 ( 5.955 -5.955 1.646) 8.582 3.294 ( 3.642 -3.642 6.342) 8.170 5.457 ( 9.781 -9.781 -3.604) 14.294 8.966 ( 4.902 -4.902 0.449) 6.947 9.218 ( -0.282 0.282 2.595) 2.626 10.183 ( 1.587 -1.587 0.344) 2.270 ======================= Grid point 78 (57/145) ======================= q-point: (-0.25 0.25 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.65e-04 5.98e-04 Number of triplets: 621 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.313 ( 7.291 -7.291 0.000) 10.311 3.238 ( 5.001 -5.001 0.000) 7.072 5.156 ( 13.562 -13.562 0.000) 19.180 8.859 ( 4.301 -4.301 0.000) 6.083 9.229 ( 1.031 -1.031 0.000) 1.458 10.140 ( 1.970 -1.970 0.000) 2.786 ======================= Grid point 87 (58/145) ======================= q-point: ( 0.31 0.31 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.65e-04 5.98e-04 Number of triplets: 344 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.507 ( 0.000 -0.000 6.514) 6.514 2.507 ( 0.000 -0.000 6.514) 6.514 5.161 ( 0.000 -0.000 31.782) 31.782 9.132 ( 0.000 -0.000 7.678) 7.678 9.132 ( 0.000 -0.000 7.678) 7.678 9.974 ( -0.000 0.000 -4.620) 4.620 ======================= Grid point 88 (59/145) ======================= q-point: ( 0.38 0.31 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.65e-04 5.98e-04 Number of triplets: 1088 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.573 ( -0.125 0.125 4.573) 4.576 2.647 ( -6.071 6.071 4.560) 9.721 5.493 ( 1.299 -1.299 27.070) 27.132 9.205 ( 0.943 -0.943 6.229) 6.370 9.214 ( 0.172 -0.172 6.598) 6.603 9.935 ( -1.430 1.430 -4.140) 4.608 ======================= Grid point 89 (60/145) ======================= q-point: ( 0.44 0.31 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.65e-04 5.98e-04 Number of triplets: 1096 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.623 ( -0.178 0.178 3.472) 3.481 2.872 ( -8.561 8.561 3.569) 12.622 5.727 ( 2.672 -2.672 20.888) 21.227 9.226 ( 2.274 -2.274 3.919) 5.070 9.273 ( 0.804 -0.804 5.218) 5.341 9.956 ( -3.426 3.426 -2.097) 5.280 ======================= Grid point 90 (61/145) ======================= q-point: ( 0.50 0.31 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.65e-04 5.98e-04 Number of triplets: 1088 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.661 ( 0.162 -0.162 2.923) 2.932 3.103 ( -7.276 7.276 3.494) 10.866 5.856 ( 3.585 -3.585 13.752) 14.657 9.204 ( 2.329 -2.329 2.391) 4.070 9.294 ( 1.915 -1.915 3.734) 4.613 10.035 ( -4.106 4.106 -0.178) 5.809 ======================= Grid point 91 (62/145) ======================= q-point: ( 0.56 0.31 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.65e-04 5.98e-04 Number of triplets: 1096 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.679 ( 1.091 -1.091 2.388) 2.843 3.279 ( -4.028 4.028 3.672) 6.777 5.881 ( 4.466 -4.466 6.628) 9.156 9.187 ( 1.185 -1.185 1.965) 2.583 9.269 ( 3.281 -3.281 2.282) 5.170 10.127 ( -3.263 3.263 0.661) 4.661 ======================= Grid point 92 (63/145) ======================= q-point: (-0.38 0.31 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.65e-04 5.98e-04 Number of triplets: 1088 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.660 ( 2.560 -2.560 1.447) 3.899 3.375 ( -0.838 0.838 2.986) 3.213 5.805 ( 5.900 -5.900 1.349) 8.453 9.196 ( -0.120 0.120 1.487) 1.497 9.196 ( 4.492 -4.492 0.982) 6.428 10.192 ( -1.570 1.570 0.574) 2.293 ======================= Grid point 93 (64/145) ======================= q-point: (-0.31 0.31 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.65e-04 5.98e-04 Number of triplets: 620 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.589 ( 4.317 -4.317 0.000) 6.105 3.386 ( 1.465 -1.465 0.000) 2.072 5.648 ( 7.879 -7.879 0.000) 11.143 9.088 ( 5.115 -5.115 0.000) 7.234 9.218 ( -0.766 0.766 0.000) 1.084 10.210 ( 0.322 -0.322 0.000) 0.455 ======================= Grid point 104 (65/145) ======================= q-point: ( 0.38 0.38 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.65e-04 5.98e-04 Number of triplets: 349 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.613 ( 0.000 -0.000 2.818) 2.818 2.613 ( 0.000 -0.000 2.818) 2.818 5.809 ( 0.000 -0.000 23.373) 23.373 9.287 ( 0.000 -0.000 5.532) 5.532 9.287 ( 0.000 -0.000 5.532) 5.532 9.862 ( -0.000 0.000 -4.785) 4.785 ======================= Grid point 105 (66/145) ======================= q-point: ( 0.44 0.38 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.65e-04 5.98e-04 Number of triplets: 1088 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.644 ( -0.456 0.456 1.825) 1.936 2.717 ( -6.341 6.341 1.731) 9.133 6.023 ( 2.480 -2.480 17.930) 18.269 9.319 ( 1.969 -1.969 3.502) 4.474 9.341 ( 0.330 -0.330 4.178) 4.204 9.846 ( -2.988 2.988 -3.280) 5.350 ======================= Grid point 106 (67/145) ======================= q-point: ( 0.50 0.38 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.65e-04 5.98e-04 Number of triplets: 1098 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.677 ( -0.731 0.731 1.364) 1.712 2.925 ( -9.367 9.367 1.207) 13.302 6.110 ( 4.699 -4.699 11.504) 13.285 9.286 ( 2.859 -2.859 1.412) 4.283 9.366 ( 1.027 -1.027 2.718) 3.082 9.919 ( -4.996 4.996 -0.992) 7.134 ======================= Grid point 107 (68/145) ======================= q-point: ( 0.56 0.38 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.65e-04 5.98e-04 Number of triplets: 1088 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.705 ( -0.351 0.351 0.902) 1.030 3.152 ( -8.493 8.493 0.923) 12.046 6.079 ( 6.008 -6.008 4.977) 9.847 9.238 ( 2.038 -2.038 0.640) 2.953 9.353 ( 2.133 -2.133 1.287) 3.280 10.034 ( -4.909 4.909 0.030) 6.942 ======================= Grid point 108 (69/145) ======================= q-point: (-0.38 0.38 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.65e-04 5.98e-04 Number of triplets: 621 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.707 ( 0.819 -0.819 0.000) 1.158 3.320 ( -5.068 5.068 0.000) 7.168 5.960 ( 6.292 -6.292 0.000) 8.898 9.210 ( 0.766 -0.766 0.000) 1.083 9.296 ( 3.432 -3.432 0.000) 4.854 10.135 ( -3.537 3.537 0.000) 5.002 ======================= Grid point 123 (70/145) ======================= q-point: ( 0.44 0.44 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.65e-04 5.98e-04 Number of triplets: 344 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.653 ( 0.000 -0.000 0.872) 0.872 2.653 ( 0.000 -0.000 0.872) 0.872 6.235 ( 0.000 -0.000 12.686) 12.686 9.386 ( 0.000 -0.000 2.855) 2.855 9.386 ( 0.000 -0.000 2.855) 2.855 9.764 ( -0.000 0.000 -3.254) 3.254 ======================= Grid point 124 (71/145) ======================= q-point: ( 0.50 0.44 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.65e-04 5.98e-04 Number of triplets: 1088 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.668 ( -0.707 0.707 0.436) 1.091 2.739 ( -6.468 6.468 0.390) 9.155 6.311 ( 3.034 -3.034 6.370) 7.681 9.370 ( 2.930 -2.930 0.968) 4.256 9.407 ( 0.399 -0.399 1.420) 1.528 9.792 ( -4.348 4.348 -1.188) 6.263 ======================= Grid point 125 (72/145) ======================= q-point: (-0.44 -0.56 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.65e-04 5.98e-04 Number of triplets: 620 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.692 ( -0.967 0.967 0.000) 1.368 2.937 ( -9.608 9.608 0.000) 13.587 6.247 ( 5.366 -5.366 0.000) 7.589 9.301 ( 3.017 -3.017 0.000) 4.266 9.398 ( 1.094 -1.094 0.000) 1.547 9.908 ( -5.590 5.590 0.000) 7.905 ======================= Grid point 143 (73/145) ======================= q-point: (-0.50 -0.50 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.65e-04 5.98e-04 Number of triplets: 205 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.662 ( 0.000 -0.000 0.000) 0.000 2.662 ( 0.000 -0.000 0.000) 0.000 6.385 ( 0.000 -0.000 0.000) 0.000 9.419 ( 0.000 -0.000 0.000) 0.000 9.419 ( 0.000 -0.000 0.000) 0.000 9.724 ( 0.000 -0.000 0.000) 0.000 ======================= Grid point 304 (74/145) ======================= q-point: ( 0.19 0.12 0.06) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.65e-04 5.98e-04 Number of triplets: 1088 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.329 ( 0.000 -2.242 25.353) 25.452 1.692 ( 0.000 19.567 21.471) 29.050 2.635 ( 0.000 23.067 38.632) 44.994 8.550 ( 0.000 -0.263 5.565) 5.571 8.610 ( 0.000 4.189 6.643) 7.854 10.179 ( -0.000 -0.576 -1.505) 1.611 ======================= Grid point 305 (75/145) ======================= q-point: ( 0.25 0.12 0.06) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.65e-04 5.98e-04 Number of triplets: 2048 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.613 ( -4.525 -1.615 21.075) 21.615 2.074 ( 10.943 17.782 18.607) 27.968 3.411 ( -15.059 21.831 31.117) 40.886 8.620 ( -1.358 -0.651 5.796) 5.989 8.743 ( 1.793 5.625 7.478) 9.527 10.154 ( -0.822 -0.791 -1.924) 2.237 ======================= Grid point 306 (76/145) ======================= q-point: ( 0.31 0.12 0.06) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.65e-04 5.98e-04 Number of triplets: 2048 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.866 ( -4.070 -2.311 17.117) 17.745 2.306 ( 15.046 13.743 16.169) 26.014 4.174 ( -18.737 19.361 23.464) 35.728 8.696 ( -1.896 -1.185 5.635) 6.063 8.862 ( 3.911 5.539 7.085) 9.807 10.138 ( -1.450 -0.473 -1.916) 2.449 ======================= Grid point 307 (77/145) ======================= q-point: ( 0.38 0.12 0.06) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.65e-04 5.98e-04 Number of triplets: 2048 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.050 ( -1.649 -2.865 13.876) 14.265 2.432 ( 16.381 9.394 14.026) 23.523 4.831 ( -17.689 15.999 16.793) 29.170 8.765 ( -1.597 -1.299 5.176) 5.571 8.940 ( 5.300 4.084 5.734) 8.811 10.131 ( -1.062 -0.082 -1.357) 1.725 ======================= Grid point 308 (78/145) ======================= q-point: ( 0.44 0.12 0.06) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.65e-04 5.98e-04 Number of triplets: 2048 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.166 ( 1.230 -2.700 11.302) 11.685 2.482 ( 16.408 5.594 12.869) 21.590 5.342 ( -14.344 11.727 10.522) 21.307 8.824 ( -0.735 -0.786 4.654) 4.776 8.968 ( 5.626 2.051 4.120) 7.269 10.126 ( 0.162 0.034 -0.450) 0.479 ======================= Grid point 309 (79/145) ======================= q-point: ( 0.50 0.12 0.06) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.65e-04 5.98e-04 Number of triplets: 2048 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.227 ( 3.968 -1.676 9.003) 9.981 2.491 ( 15.567 2.571 13.000) 20.444 5.673 ( -9.264 6.324 3.994) 11.906 8.874 ( 0.344 -0.026 4.301) 4.314 8.958 ( 5.245 0.387 2.812) 5.964 10.118 ( 1.208 -0.009 0.567) 1.335 ======================= Grid point 310 (80/145) ======================= q-point: (-0.44 0.12 0.06) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.65e-04 5.98e-04 Number of triplets: 1032 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.246 ( 6.562 0.000 6.562) 9.281 2.490 ( 14.185 -0.000 14.185) 20.060 5.788 ( -2.856 0.000 -2.856) 4.039 8.907 ( 2.575 0.000 2.575) 3.641 8.935 ( 3.582 0.000 3.582) 5.066 10.113 ( 1.308 0.000 1.308) 1.849 ======================= Grid point 322 (81/145) ======================= q-point: ( 0.25 0.19 0.06) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.65e-04 5.98e-04 Number of triplets: 1096 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.877 ( 0.000 -3.890 20.796) 21.157 2.135 ( 0.000 15.221 16.174) 22.210 3.534 ( 0.000 12.427 37.943) 39.926 8.708 ( 0.000 -1.859 7.823) 8.041 8.787 ( 0.000 4.276 8.215) 9.261 10.134 ( -0.000 -0.590 -2.332) 2.405 ======================= Grid point 323 (82/145) ======================= q-point: ( 0.31 0.19 0.06) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.65e-04 5.98e-04 Number of triplets: 2048 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.080 ( -2.268 -3.532 17.881) 18.368 2.445 ( 5.574 14.099 13.119) 20.049 4.135 ( -8.178 12.469 30.706) 34.135 8.782 ( -1.264 -2.716 7.812) 8.366 8.925 ( 2.263 5.004 7.841) 9.573 10.104 ( -0.707 -0.263 -2.354) 2.472 ======================= Grid point 324 (83/145) ======================= q-point: ( 0.38 0.19 0.06) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.65e-04 5.98e-04 Number of triplets: 2048 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.249 ( -0.600 -3.122 14.544) 14.888 2.645 ( 9.050 9.182 12.806) 18.172 4.708 ( -11.679 12.041 22.406) 27.989 8.851 ( -1.275 -3.230 7.342) 8.122 9.023 ( 4.424 3.945 6.480) 8.782 10.094 ( -1.332 0.705 -1.650) 2.235 ======================= Grid point 325 (84/145) ======================= q-point: ( 0.44 0.19 0.06) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.65e-04 5.98e-04 Number of triplets: 2048 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.359 ( 2.276 -2.348 11.535) 11.990 2.757 ( 10.759 3.751 13.616) 17.754 5.195 ( -11.606 10.341 14.573) 21.307 8.906 ( -0.382 -2.824 6.488) 7.086 9.065 ( 5.397 1.841 4.912) 7.526 10.109 ( -0.939 1.268 -0.437) 1.637 ======================= Grid point 326 (85/145) ======================= q-point: ( 0.50 0.19 0.06) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.65e-04 5.98e-04 Number of triplets: 2048 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.413 ( 5.110 -1.480 9.205) 10.632 2.810 ( 11.240 -0.368 14.664) 18.480 5.545 ( -8.787 6.943 7.150) 13.287 8.949 ( 0.541 -1.689 5.571) 5.846 9.060 ( 5.543 -0.147 3.829) 6.738 10.130 ( 0.103 0.968 0.777) 1.246 ======================= Grid point 327 (86/145) ======================= q-point: ( 0.56 0.19 0.06) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.65e-04 5.98e-04 Number of triplets: 2048 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.423 ( 7.586 -0.751 7.387) 10.615 2.838 ( 10.805 -2.813 15.574) 19.163 5.715 ( -3.761 1.962 -0.060) 4.243 8.981 ( 1.605 -1.319 4.012) 4.518 9.034 ( 4.997 -0.533 4.170) 6.530 10.145 ( 0.879 0.178 1.562) 1.801 ======================= Grid point 328 (87/145) ======================= q-point: (-0.38 0.19 0.06) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.65e-04 5.98e-04 Number of triplets: 2048 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.392 ( 9.747 -0.243 5.642) 11.265 2.860 ( 9.882 -4.351 16.174) 19.447 5.672 ( 2.581 -3.706 -6.502) 7.917 8.949 ( 4.762 -1.751 1.414) 5.267 9.057 ( 2.304 0.125 6.014) 6.441 10.148 ( 1.052 -0.660 1.448) 1.907 ======================= Grid point 329 (88/145) ======================= q-point: (-0.31 0.19 0.06) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.65e-04 5.98e-04 Number of triplets: 2048 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.320 ( 11.754 0.013 3.619) 12.299 2.879 ( 9.098 -6.190 16.162) 19.553 5.424 ( 9.214 -8.874 -11.114) 16.947 8.882 ( 5.502 -0.917 0.315) 5.587 9.099 ( 2.537 -0.966 6.230) 6.796 10.137 ( 0.759 -1.205 0.316) 1.459 ======================= Grid point 330 (89/145) ======================= q-point: (-0.25 0.19 0.06) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.65e-04 5.98e-04 Number of triplets: 2048 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.200 ( 13.817 -0.023 1.384) 13.886 2.868 ( 9.058 -9.162 14.723) 19.565 5.007 ( 15.756 -12.930 -12.866) 24.103 8.809 ( 5.770 0.007 -0.457) 5.788 9.108 ( 4.025 -3.056 5.460) 7.440 10.114 ( 0.041 -1.013 -1.004) 1.427 ======================= Grid point 331 (90/145) ======================= q-point: (-0.19 0.19 0.06) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.65e-04 5.98e-04 Number of triplets: 2048 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.029 ( 16.089 -0.274 -0.336) 16.095 2.777 ( 10.135 -13.157 10.103) 19.440 4.475 ( 22.347 -15.989 -10.120) 29.282 8.738 ( 5.831 0.539 -0.626) 5.890 9.051 ( 6.113 -5.348 3.138) 8.707 10.099 ( -1.010 0.011 -1.135) 1.519 ======================= Grid point 332 (91/145) ======================= q-point: (-0.12 0.19 0.06) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.65e-04 5.98e-04 Number of triplets: 1088 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.818 ( 18.573 -0.222 -0.000) 18.575 2.532 ( 12.957 -16.859 0.000) 21.263 3.909 ( 28.290 -18.657 -0.000) 33.889 8.673 ( 5.812 0.641 -0.000) 5.847 8.918 ( 7.570 -6.474 -0.000) 9.961 10.115 ( -1.797 0.936 0.000) 2.026 ======================= Grid point 339 (92/145) ======================= q-point: ( 0.31 0.25 0.06) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.65e-04 5.98e-04 Number of triplets: 1088 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.284 ( 0.000 -1.051 13.995) 14.035 2.443 ( 0.000 11.700 10.294) 15.584 4.389 ( 0.000 4.486 34.966) 35.252 8.903 ( 0.000 -2.643 8.594) 8.991 8.981 ( 0.000 3.514 8.155) 8.880 10.070 ( -0.000 0.002 -3.083) 3.083 ======================= Grid point 340 (93/145) ======================= q-point: ( 0.38 0.25 0.06) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.65e-04 5.98e-04 Number of triplets: 2048 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.424 ( 1.042 -0.051 11.483) 11.531 2.692 ( -0.840 11.089 8.291) 13.871 4.831 ( -3.108 4.121 28.558) 29.021 8.971 ( -0.793 -3.526 8.024) 8.801 9.097 ( 2.223 3.285 6.718) 7.802 10.047 ( -0.816 1.156 -2.394) 2.781 ======================= Grid point 341 (94/145) ======================= q-point: ( 0.44 0.25 0.06) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.65e-04 5.98e-04 Number of triplets: 2048 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.521 ( 3.347 0.832 8.813) 9.464 2.902 ( 0.512 6.673 9.139) 11.327 5.216 ( -4.894 4.077 20.756) 21.712 9.021 ( -0.196 -3.741 6.712) 7.686 9.159 ( 3.890 1.664 5.202) 6.705 10.064 ( -1.549 2.474 -0.937) 3.065 ======================= Grid point 342 (95/145) ======================= q-point: ( 0.50 0.25 0.06) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.65e-04 5.98e-04 Number of triplets: 2048 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.574 ( 5.298 1.094 7.097) 8.924 3.045 ( 3.179 1.886 10.588) 11.215 5.513 ( -4.840 3.244 12.585) 13.868 9.046 ( 0.598 -2.955 5.024) 5.860 9.172 ( 4.772 -0.133 4.490) 6.554 10.110 ( -1.321 2.552 0.470) 2.912 ======================= Grid point 343 (96/145) ======================= q-point: ( 0.56 0.25 0.06) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.65e-04 5.98e-04 Number of triplets: 2048 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.590 ( 7.119 0.861 5.988) 9.342 3.126 ( 5.220 -1.525 11.605) 12.816 5.683 ( -2.377 0.751 4.753) 5.367 9.060 ( 0.523 -2.311 3.590) 4.301 9.155 ( 5.690 -0.712 4.397) 7.226 10.156 ( -0.521 1.423 1.315) 2.006 ======================= Grid point 344 (97/145) ======================= q-point: (-0.38 0.25 0.06) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.65e-04 5.98e-04 Number of triplets: 2048 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.566 ( 9.001 0.357 4.838) 10.225 3.167 ( 5.776 -3.453 11.836) 13.615 5.688 ( 2.271 -3.144 -1.812) 4.281 9.045 ( 2.816 -3.131 1.889) 4.616 9.150 ( 3.742 0.665 4.964) 6.252 10.181 ( 0.344 -0.201 1.360) 1.418 ======================= Grid point 345 (98/145) ======================= q-point: (-0.31 0.25 0.06) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.65e-04 5.98e-04 Number of triplets: 2048 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.499 ( 10.951 -0.219 3.290) 11.436 3.188 ( 5.167 -4.902 10.823) 12.956 5.519 ( 8.105 -7.315 -5.764) 12.346 8.975 ( 5.424 -2.632 0.827) 6.086 9.187 ( 1.512 0.557 4.562) 4.838 10.173 ( 1.077 -1.685 0.602) 2.088 ======================= Grid point 346 (99/145) ======================= q-point: (-0.25 0.25 0.06) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.65e-04 5.98e-04 Number of triplets: 2048 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.382 ( 12.905 -0.709 1.448) 13.005 3.173 ( 4.563 -7.063 7.416) 11.212 5.211 ( 14.107 -10.787 -5.635) 18.631 8.887 ( 6.196 -1.509 0.125) 6.378 9.215 ( 1.719 -0.872 2.988) 3.556 10.135 ( 1.312 -2.311 -0.248) 2.669 ======================= Grid point 347 (100/145) ======================= q-point: (-0.19 0.25 0.06) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.65e-04 5.98e-04 Number of triplets: 1088 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.218 ( 14.691 -0.906 -0.000) 14.718 3.063 ( 5.707 -10.247 0.000) 11.729 4.835 ( 19.294 -13.409 -0.000) 23.496 8.804 ( 6.146 -0.364 -0.000) 6.157 9.180 ( 3.693 -3.262 -0.000) 4.927 10.097 ( 0.479 -1.472 0.000) 1.548 ======================= Grid point 356 (101/145) ======================= q-point: ( 0.38 0.31 0.06) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.65e-04 5.98e-04 Number of triplets: 1096 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.535 ( 0.000 1.962 7.737) 7.982 2.627 ( 0.000 9.542 5.783) 11.158 5.149 ( 0.000 -0.690 29.778) 29.786 9.096 ( 0.000 -2.856 7.575) 8.096 9.157 ( 0.000 2.000 6.816) 7.104 9.992 ( -0.000 1.522 -3.539) 3.853 ======================= Grid point 357 (102/145) ======================= q-point: ( 0.44 0.31 0.06) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.65e-04 5.98e-04 Number of triplets: 2048 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.622 ( 3.425 3.232 5.777) 7.453 2.844 ( -5.255 10.145 4.908) 12.435 5.448 ( -0.103 -2.021 23.800) 23.886 9.137 ( -0.039 -3.772 5.789) 6.909 9.237 ( 1.865 1.313 5.408) 5.869 9.995 ( -1.339 3.400 -2.054) 4.192 ======================= Grid point 358 (103/145) ======================= q-point: ( 0.50 0.31 0.06) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.65e-04 5.98e-04 Number of triplets: 2048 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.674 ( 4.665 3.489 4.606) 7.426 3.070 ( -4.385 7.764 5.263) 10.354 5.657 ( -0.100 -2.720 16.586) 16.808 9.142 ( 0.440 -3.869 3.429) 5.189 9.274 ( 3.458 0.346 4.789) 5.917 10.050 ( -2.315 4.211 -0.354) 4.819 ======================= Grid point 359 (104/145) ======================= q-point: ( 0.56 0.31 0.06) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.65e-04 5.98e-04 Number of triplets: 2048 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.701 ( 5.855 3.045 3.929) 7.681 3.238 ( -1.304 4.005 5.910) 7.257 5.769 ( 0.586 -3.459 8.977) 9.638 9.129 ( -0.113 -3.337 2.156) 3.974 9.276 ( 5.315 -0.106 4.108) 6.719 10.125 ( -2.210 3.291 0.648) 4.017 ======================= Grid point 360 (105/145) ======================= q-point: (-0.38 0.31 0.06) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.65e-04 5.98e-04 Number of triplets: 2048 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.695 ( 7.434 2.102 3.061) 8.310 3.333 ( 1.356 0.540 5.968) 6.144 5.768 ( 2.790 -4.924 2.470) 6.175 9.117 ( -0.508 -3.456 1.500) 3.801 9.250 ( 6.321 0.603 3.231) 7.125 10.183 ( -1.299 1.384 0.868) 2.088 ======================= Grid point 362 (106/145) ======================= q-point: (-0.31 0.31 0.06) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.65e-04 5.98e-04 Number of triplets: 2048 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.644 ( 9.294 0.906 1.706) 9.492 3.362 ( 2.485 -2.074 4.384) 5.449 5.650 ( 6.508 -6.991 -1.034) 9.607 9.075 ( 2.885 -3.884 0.651) 4.881 9.237 ( 3.252 1.592 2.107) 4.190 10.203 ( 0.032 -0.716 0.467) 0.855 ======================= Grid point 363 (107/145) ======================= q-point: (-0.25 0.31 0.06) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.65e-04 5.98e-04 Number of triplets: 1088 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.538 ( 11.233 -0.174 -0.000) 11.234 3.322 ( 2.827 -4.443 0.000) 5.266 5.444 ( 10.764 -9.022 -0.000) 14.045 8.985 ( 5.653 -2.934 -0.000) 6.369 9.245 ( 1.012 0.891 -0.000) 1.348 10.179 ( 1.208 -2.231 0.000) 2.537 ======================= Grid point 374 (108/145) ======================= q-point: ( 0.44 0.38 0.06) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.65e-04 5.98e-04 Number of triplets: 1088 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.659 ( 0.000 3.644 3.314) 4.926 2.726 ( 0.000 9.124 2.891) 9.572 5.761 ( 0.000 -3.816 22.243) 22.568 9.241 ( 0.000 -3.568 4.558) 5.789 9.298 ( 0.000 0.841 5.293) 5.359 9.911 ( 0.000 3.851 -3.208) 5.012 ======================= Grid point 375 (109/145) ======================= q-point: ( 0.50 0.38 0.06) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.65e-04 5.98e-04 Number of triplets: 2048 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.714 ( 3.772 4.853 2.534) 6.649 2.927 ( -6.710 10.922 2.255) 13.015 5.919 ( 1.513 -5.958 16.102) 17.235 9.228 ( 0.222 -4.717 2.106) 5.171 9.353 ( 2.008 0.890 4.356) 4.878 9.954 ( -2.177 5.547 -1.349) 6.110 ======================= Grid point 376 (110/145) ======================= q-point: ( 0.56 0.38 0.06) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.65e-04 5.98e-04 Number of triplets: 2048 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.750 ( 4.629 4.861 2.072) 7.025 3.154 ( -6.233 9.590 2.123) 11.633 5.965 ( 2.609 -7.171 9.330) 12.053 9.189 ( -0.267 -4.467 0.914) 4.567 9.371 ( 4.257 0.852 3.140) 5.357 10.045 ( -3.312 5.184 -0.104) 6.152 ======================= Grid point 377 (111/145) ======================= q-point: ( 0.62 0.38 0.06) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.65e-04 5.98e-04 Number of triplets: 2048 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.762 ( 5.815 4.002 1.308) 7.179 3.326 ( -3.224 6.002 1.788) 7.044 5.916 ( 3.511 -7.484 3.284) 8.895 9.158 ( -1.320 -3.828 0.554) 4.087 9.347 ( 6.288 0.825 1.648) 6.552 10.136 ( -2.993 3.479 0.263) 4.597 ======================= Grid point 378 (112/145) ======================= q-point: (-0.31 0.38 0.06) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.65e-04 5.98e-04 Number of triplets: 1088 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.731 ( 7.447 2.521 -0.000) 7.863 3.402 ( -0.003 1.755 -0.000) 1.755 5.797 ( 4.772 -7.258 0.000) 8.686 9.134 ( -1.031 -3.882 0.000) 4.016 9.290 ( 6.598 1.314 -0.000) 6.728 10.194 ( -1.644 1.271 0.000) 2.078 ======================= Grid point 391 (113/145) ======================= q-point: ( 0.50 0.44 0.06) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.65e-04 5.98e-04 Number of triplets: 1096 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.709 ( 0.000 4.473 1.200) 4.631 2.769 ( 0.000 9.409 0.937) 9.455 6.167 ( 0.000 -5.547 12.143) 13.350 9.309 ( -0.000 -5.269 1.540) 5.489 9.398 ( 0.000 1.011 3.082) 3.243 9.851 ( 0.000 6.075 -1.842) 6.348 ======================= Grid point 392 (114/145) ======================= q-point: ( 0.56 0.44 0.06) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.65e-04 5.98e-04 Number of triplets: 2048 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.751 ( 3.756 5.721 0.760) 6.886 2.957 ( -7.167 11.552 0.546) 13.606 6.178 ( 2.253 -7.932 5.755) 10.056 9.252 ( -0.036 -5.616 0.342) 5.626 9.426 ( 2.600 1.467 1.670) 3.420 9.933 ( -2.901 6.623 -0.465) 7.245 ======================= Grid point 393 (115/145) ======================= q-point: (-0.38 -0.56 0.06) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.65e-04 5.98e-04 Number of triplets: 1088 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.774 ( 4.592 5.382 -0.000) 7.075 3.177 ( -6.747 10.288 -0.000) 12.303 6.077 ( 3.498 -8.727 0.000) 9.402 9.198 ( -0.759 -4.726 0.000) 4.787 9.409 ( 4.795 1.338 -0.000) 4.978 10.044 ( -3.798 5.420 -0.000) 6.618 ======================= Grid point 410 (116/145) ======================= q-point: (-0.44 -0.50 0.06) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.65e-04 5.98e-04 Number of triplets: 580 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.722 ( 0.000 4.845 0.000) 4.845 2.778 ( 0.000 9.487 0.000) 9.487 6.312 ( -0.000 -6.125 0.000) 6.125 9.325 ( -0.000 -6.079 0.000) 6.079 9.435 ( 0.000 1.294 0.000) 1.294 9.829 ( 0.000 6.937 0.000) 6.937 ======================= Grid point 608 (117/145) ======================= q-point: ( 0.38 0.25 0.12) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.65e-04 5.98e-04 Number of triplets: 1098 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.243 ( 0.000 -2.143 16.790) 16.927 2.767 ( 0.000 14.454 7.423) 16.248 4.557 ( 0.000 9.857 27.025) 28.766 8.835 ( 0.000 -2.644 7.771) 8.209 9.083 ( 0.000 4.725 6.358) 7.921 10.075 ( -0.000 0.487 -1.569) 1.643 ======================= Grid point 609 (118/145) ======================= q-point: ( 0.44 0.25 0.12) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.65e-04 5.98e-04 Number of triplets: 2048 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.401 ( 1.101 -1.609 14.740) 14.869 2.960 ( 5.254 10.927 6.062) 13.556 4.980 ( -5.507 8.525 20.690) 23.045 8.898 ( -0.234 -2.195 7.397) 7.720 9.172 ( 2.866 2.766 4.245) 5.820 10.084 ( -0.830 1.954 -0.288) 2.142 ======================= Grid point 610 (119/145) ======================= q-point: ( 0.50 0.25 0.12) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.65e-04 5.98e-04 Number of triplets: 2052 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.518 ( 3.418 -1.078 12.303) 12.814 3.055 ( 8.573 6.335 7.355) 12.951 5.348 ( -7.178 6.928 13.357) 16.671 8.959 ( 0.301 -1.185 6.375) 6.491 9.187 ( 4.669 0.633 3.118) 5.650 10.123 ( -0.567 2.463 0.651) 2.610 ======================= Grid point 611 (120/145) ======================= q-point: ( 0.56 0.25 0.12) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.65e-04 5.98e-04 Number of triplets: 2048 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.584 ( 5.779 -0.501 10.016) 11.575 3.092 ( 10.136 2.629 9.160) 13.912 5.602 ( -5.278 4.027 6.059) 8.988 9.008 ( 0.951 -0.069 4.481) 4.582 9.165 ( 5.519 -0.538 3.713) 6.673 10.159 ( 0.316 1.588 1.011) 1.909 ======================= Grid point 612 (121/145) ======================= q-point: (-0.38 0.25 0.12) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.65e-04 5.98e-04 Number of triplets: 1034 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.606 ( 7.929 0.000 7.929) 11.213 3.101 ( 10.248 0.000 10.248) 14.492 5.693 ( -0.505 0.000 -0.505) 0.714 9.031 ( 2.014 -0.000 2.014) 2.849 9.148 ( 5.370 0.000 5.370) 7.595 10.173 ( 0.918 0.000 0.918) 1.299 ======================= Grid point 626 (122/145) ======================= q-point: ( 0.44 0.31 0.12) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.65e-04 5.98e-04 Number of triplets: 1088 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.571 ( 0.000 0.630 11.002) 11.020 2.900 ( 0.000 12.541 4.472) 13.315 5.156 ( 0.000 1.929 23.981) 24.058 9.017 ( 0.000 -3.367 7.305) 8.043 9.211 ( 0.000 2.218 4.726) 5.220 10.043 ( 0.000 2.746 -1.169) 2.985 ======================= Grid point 627 (123/145) ======================= q-point: ( 0.50 0.31 0.12) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.65e-04 5.98e-04 Number of triplets: 2048 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.682 ( 3.037 1.362 9.034) 9.627 3.084 ( 0.447 9.654 4.901) 10.836 5.429 ( -2.013 0.941 17.447) 17.588 9.055 ( 0.181 -2.791 5.339) 6.027 9.262 ( 2.323 0.690 4.058) 4.726 10.082 ( -0.824 3.798 -0.004) 3.886 ======================= Grid point 628 (124/145) ======================= q-point: ( 0.56 0.31 0.12) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.65e-04 5.98e-04 Number of triplets: 2048 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.746 ( 5.524 1.952 7.241) 9.314 3.220 ( 2.687 5.036 6.570) 8.703 5.623 ( -2.299 0.124 10.073) 10.332 9.071 ( 0.390 -1.910 2.798) 3.410 9.278 ( 4.264 -0.129 4.882) 6.483 10.138 ( -0.889 3.122 0.499) 3.284 ======================= Grid point 629 (125/145) ======================= q-point: ( 0.62 0.31 0.12) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.65e-04 5.98e-04 Number of triplets: 2048 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.769 ( 7.600 1.969 5.776) 9.747 3.292 ( 4.708 0.906 7.446) 8.856 5.710 ( -0.088 -1.385 3.284) 3.565 9.072 ( 0.292 -1.324 1.301) 1.879 9.277 ( 5.803 0.041 5.138) 7.751 10.179 ( -0.484 1.218 0.565) 1.427 ======================= Grid point 630 (126/145) ======================= q-point: (-0.31 0.31 0.12) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.65e-04 5.98e-04 Number of triplets: 2048 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.748 ( 9.580 1.650 4.110) 10.554 3.308 ( 5.160 -2.524 6.790) 8.894 5.666 ( 4.548 -3.401 -1.356) 5.839 9.061 ( 1.474 -1.086 0.778) 1.989 9.268 ( 5.513 0.696 4.184) 6.956 10.188 ( 0.114 -1.022 0.315) 1.076 ======================= Grid point 631 (127/145) ======================= q-point: (-0.25 0.31 0.12) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.65e-04 5.98e-04 Number of triplets: 2048 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.678 ( 11.582 1.401 2.094) 11.853 3.270 ( 4.190 -5.969 4.289) 8.460 5.502 ( 10.583 -5.164 -2.581) 12.055 9.024 ( 4.499 -0.367 0.366) 4.529 9.264 ( 3.317 0.592 2.445) 4.164 10.161 ( 0.717 -2.762 -0.078) 2.854 ======================= Grid point 632 (128/145) ======================= q-point: (-0.19 0.31 0.12) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.65e-04 5.98e-04 Number of triplets: 1096 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.559 ( 13.522 1.324 -0.000) 13.586 3.163 ( 3.537 -9.302 0.000) 9.952 5.256 ( 16.515 -6.545 -0.000) 17.764 8.962 ( 6.709 0.921 -0.000) 6.772 9.247 ( 2.559 -0.760 -0.000) 2.669 10.114 ( 0.760 -3.139 0.000) 3.229 ======================= Grid point 643 (129/145) ======================= q-point: ( 0.50 0.38 0.12) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.65e-04 5.98e-04 Number of triplets: 1098 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.755 ( 0.000 3.917 5.150) 6.470 2.991 ( 0.000 12.344 3.348) 12.790 5.657 ( 0.000 -4.351 18.457) 18.963 9.147 ( -0.000 -3.947 3.371) 5.191 9.320 ( 0.000 0.860 4.939) 5.014 10.019 ( 0.000 4.936 -0.915) 5.020 ======================= Grid point 644 (130/145) ======================= q-point: ( 0.56 0.38 0.12) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.65e-04 5.98e-04 Number of triplets: 2048 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.832 ( 4.165 4.480 4.274) 7.462 3.186 ( -2.277 10.389 3.533) 11.208 5.776 ( 0.110 -5.463 11.939) 13.130 9.128 ( -0.007 -3.509 1.197) 3.708 9.373 ( 2.447 0.690 4.974) 5.586 10.079 ( -1.267 4.785 -0.236) 4.955 ======================= Grid point 645 (131/145) ======================= q-point: ( 0.62 0.38 0.12) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.65e-04 5.98e-04 Number of triplets: 2052 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.867 ( 6.427 4.353 3.337) 8.450 3.344 ( -0.312 6.126 3.735) 7.181 5.808 ( 0.819 -5.588 5.500) 7.883 9.102 ( -0.515 -2.674 0.419) 2.755 9.391 ( 5.003 0.722 4.065) 6.486 10.144 ( -1.755 3.064 0.046) 3.531 ======================= Grid point 646 (132/145) ======================= q-point: (-0.31 0.38 0.12) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.65e-04 5.98e-04 Number of triplets: 2048 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.858 ( 8.313 3.464 1.911) 9.206 3.416 ( 2.079 1.326 2.803) 3.733 5.759 ( 2.949 -5.227 1.001) 6.084 9.088 ( -0.670 -1.935 0.274) 2.066 9.369 ( 6.521 0.860 2.253) 6.952 10.186 ( -1.331 0.670 0.100) 1.493 ======================= Grid point 647 (133/145) ======================= q-point: (-0.25 0.38 0.12) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.65e-04 5.98e-04 Number of triplets: 1098 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.796 ( 10.070 2.340 -0.000) 10.339 3.391 ( 3.267 -3.024 -0.000) 4.452 5.648 ( 6.589 -4.870 -0.000) 8.193 9.070 ( 1.119 -1.352 0.000) 1.755 9.320 ( 5.653 1.003 -0.000) 5.742 10.190 ( -0.257 -1.541 0.000) 1.562 ======================= Grid point 660 (134/145) ======================= q-point: ( 0.56 0.44 0.12) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.65e-04 5.98e-04 Number of triplets: 1088 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.836 ( 0.000 5.826 2.171) 6.218 3.048 ( -0.000 13.354 1.479) 13.435 5.997 ( -0.000 -8.412 10.208) 13.227 9.185 ( 0.000 -4.848 0.472) 4.871 9.428 ( 0.000 1.362 3.721) 3.963 10.000 ( -0.000 6.135 -0.673) 6.172 ======================= Grid point 661 (135/145) ======================= q-point: ( 0.62 0.44 0.12) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.65e-04 5.98e-04 Number of triplets: 2048 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.897 ( 4.507 5.987 1.402) 7.624 3.240 ( -3.226 11.712 1.107) 12.198 5.969 ( 1.114 -9.165 4.283) 10.178 9.137 ( -0.469 -4.008 0.012) 4.035 9.463 ( 3.009 1.523 2.202) 4.028 10.073 ( -1.827 4.981 -0.225) 5.310 ======================= Grid point 662 (136/145) ======================= q-point: (-0.31 0.44 0.12) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.65e-04 5.98e-04 Number of triplets: 1096 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.906 ( 6.661 5.114 -0.000) 8.398 3.387 ( -1.151 7.005 -0.000) 7.099 5.873 ( 1.888 -7.842 0.000) 8.066 9.106 ( -1.021 -2.911 0.000) 3.085 9.442 ( 5.518 1.264 -0.000) 5.661 10.144 ( -2.260 2.897 -0.000) 3.674 ======================= Grid point 679 (137/145) ======================= q-point: (-0.38 -0.50 0.12) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.65e-04 5.98e-04 Number of triplets: 589 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.862 ( 0.000 6.479 0.000) 6.479 3.064 ( 0.000 13.872 0.000) 13.872 6.118 ( -0.000 -9.837 0.000) 9.837 9.188 ( -0.000 -5.189 0.000) 5.189 9.474 ( 0.000 1.851 0.000) 1.851 9.991 ( 0.000 6.413 0.000) 6.413 ======================= Grid point 913 (138/145) ======================= q-point: ( 0.56 0.38 0.19) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.65e-04 5.98e-04 Number of triplets: 1088 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.816 ( -0.000 0.912 8.219) 8.270 3.250 ( -0.000 9.008 4.010) 9.860 5.594 ( -0.000 -0.447 12.218) 12.227 9.076 ( 0.000 -1.814 2.499) 3.088 9.332 ( 0.000 0.031 5.025) 5.025 10.125 ( -0.000 3.890 0.118) 3.892 ======================= Grid point 914 (139/145) ======================= q-point: ( 0.62 0.38 0.19) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.65e-04 5.98e-04 Number of triplets: 2048 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.895 ( 2.888 0.580 6.851) 7.458 3.374 ( 1.943 5.105 4.393) 7.009 5.700 ( -0.419 -0.506 6.358) 6.392 9.075 ( 0.054 -0.886 0.390) 0.970 9.381 ( 2.561 -0.092 5.838) 6.376 10.165 ( -0.449 2.393 -0.297) 2.453 ======================= Grid point 915 (140/145) ======================= q-point: (-0.31 0.38 0.19) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.65e-04 5.98e-04 Number of triplets: 1032 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.922 ( 5.118 0.000 5.118) 7.239 3.419 ( 3.859 0.000 3.859) 5.457 5.737 ( 1.701 0.000 1.701) 2.405 9.070 ( -0.103 0.000 -0.103) 0.146 9.400 ( 4.839 0.000 4.839) 6.843 10.181 ( -0.554 0.000 -0.554) 0.783 ======================= Grid point 931 (141/145) ======================= q-point: ( 0.62 0.44 0.19) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.65e-04 5.98e-04 Number of triplets: 1096 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.951 ( -0.000 3.495 3.705) 5.093 3.334 ( -0.000 9.940 2.746) 10.312 5.816 ( -0.000 -6.082 6.576) 8.957 9.096 ( 0.000 -2.592 -0.063) 2.593 9.455 ( 0.000 0.815 4.589) 4.661 10.120 ( -0.000 3.858 -0.485) 3.888 ======================= Grid point 932 (142/145) ======================= q-point: ( 0.69 0.44 0.19) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.65e-04 5.98e-04 Number of triplets: 2048 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 3.001 ( 3.370 2.430 2.246) 4.723 3.452 ( 0.844 5.260 1.875) 5.647 5.798 ( 0.687 -4.363 2.093) 4.888 9.073 ( -0.404 -1.418 -0.204) 1.488 9.490 ( 3.058 0.637 2.747) 4.160 10.154 ( -0.992 1.821 -0.427) 2.117 ======================= Grid point 933 (143/145) ======================= q-point: (-0.25 0.44 0.19) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.65e-04 5.98e-04 Number of triplets: 1088 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.982 ( 5.561 1.050 -0.000) 5.659 3.467 ( 2.828 -0.930 -0.000) 2.977 5.755 ( 2.793 -1.424 -0.000) 3.135 9.068 ( -0.566 -0.225 0.000) 0.610 9.461 ( 5.320 0.296 -0.000) 5.328 10.172 ( -1.084 -0.532 0.000) 1.208 ======================= Grid point 948 (144/145) ======================= q-point: (-0.31 -0.50 0.19) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.65e-04 5.98e-04 Number of triplets: 580 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.995 ( 0.000 4.351 0.000) 4.351 3.367 ( 0.000 10.721 0.000) 10.721 5.893 ( -0.000 -8.282 0.000) 8.282 9.093 ( -0.000 -2.810 0.000) 2.810 9.513 ( 0.000 1.323 0.000) 1.323 10.112 ( 0.000 3.683 0.000) 3.683 ======================= Grid point 1216 (145/145) ======================= q-point: (-0.25 -0.50 0.25) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.65e-04 5.98e-04 Number of triplets: 299 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 3.048 ( 0.000 -0.000 0.000) 0.000 3.503 ( 0.000 -0.000 0.000) 0.000 5.786 ( 0.000 0.000 0.000) 0.000 9.060 ( 0.000 -0.000 0.000) 0.000 9.529 ( 0.000 -0.000 0.000) 0.000 10.156 ( 0.000 -0.000 0.000) 0.000 =================== End of collection of collisions =================== ----------- Thermal conductivity (W/m-k) with tetrahedron method ----------- # T(K) xx yy zz yz xz xy #ipm 0.0 0.000 0.000 0.000 0.000 0.000 0.000 3/24576 10.0 1092.747 1092.747 1092.747 -0.000 0.000 0.000 3/24576 20.0 703.532 703.532 703.532 -0.000 0.000 0.000 3/24576 30.0 509.792 509.792 509.792 -0.000 0.000 0.000 3/24576 40.0 440.604 440.604 440.604 -0.000 0.000 0.000 3/24576 50.0 381.697 381.697 381.697 -0.000 0.000 0.000 3/24576 60.0 317.079 317.079 317.079 -0.000 0.000 0.000 3/24576 70.0 257.452 257.452 257.452 -0.000 0.000 0.000 3/24576 80.0 210.935 210.935 210.935 -0.000 0.000 0.000 3/24576 90.0 176.905 176.905 176.905 -0.000 0.000 0.000 3/24576 100.0 152.055 152.055 152.055 -0.000 0.000 0.000 3/24576 110.0 133.509 133.509 133.509 -0.000 0.000 0.000 3/24576 120.0 119.277 119.277 119.277 -0.000 0.000 0.000 3/24576 130.0 108.061 108.061 108.061 -0.000 0.000 0.000 3/24576 140.0 99.008 99.008 99.008 -0.000 0.000 0.000 3/24576 150.0 91.547 91.547 91.547 -0.000 0.000 0.000 3/24576 160.0 85.288 85.288 85.288 -0.000 0.000 0.000 3/24576 170.0 79.955 79.955 79.955 -0.000 0.000 0.000 3/24576 180.0 75.351 75.351 75.351 -0.000 0.000 0.000 3/24576 190.0 71.329 71.329 71.329 -0.000 0.000 0.000 3/24576 200.0 67.782 67.782 67.782 -0.000 0.000 0.000 3/24576 210.0 64.624 64.624 64.624 -0.000 0.000 0.000 3/24576 220.0 61.792 61.792 61.792 -0.000 0.000 0.000 3/24576 230.0 59.234 59.234 59.234 -0.000 0.000 0.000 3/24576 240.0 56.911 56.911 56.911 -0.000 0.000 0.000 3/24576 250.0 54.788 54.788 54.788 -0.000 0.000 0.000 3/24576 260.0 52.839 52.839 52.839 -0.000 0.000 0.000 3/24576 270.0 51.043 51.043 51.043 -0.000 0.000 0.000 3/24576 280.0 49.380 49.380 49.380 -0.000 0.000 0.000 3/24576 290.0 47.835 47.835 47.835 -0.000 0.000 0.000 3/24576 300.0 46.395 46.395 46.395 -0.000 0.000 0.000 3/24576 310.0 45.049 45.049 45.049 -0.000 0.000 0.000 3/24576 320.0 43.788 43.788 43.788 -0.000 0.000 0.000 3/24576 330.0 42.602 42.602 42.602 -0.000 0.000 0.000 3/24576 340.0 41.486 41.486 41.486 -0.000 0.000 0.000 3/24576 350.0 40.432 40.432 40.432 -0.000 0.000 0.000 3/24576 360.0 39.436 39.436 39.436 -0.000 0.000 0.000 3/24576 370.0 38.491 38.491 38.491 -0.000 0.000 0.000 3/24576 380.0 37.595 37.595 37.595 -0.000 0.000 0.000 3/24576 390.0 36.743 36.743 36.743 -0.000 0.000 0.000 3/24576 400.0 35.932 35.932 35.932 -0.000 0.000 0.000 3/24576 410.0 35.159 35.159 35.159 -0.000 0.000 0.000 3/24576 420.0 34.421 34.421 34.421 -0.000 0.000 0.000 3/24576 430.0 33.715 33.715 33.715 -0.000 0.000 0.000 3/24576 440.0 33.040 33.040 33.040 -0.000 0.000 0.000 3/24576 450.0 32.393 32.393 32.393 -0.000 0.000 0.000 3/24576 460.0 31.772 31.772 31.772 -0.000 0.000 0.000 3/24576 470.0 31.177 31.177 31.177 -0.000 0.000 0.000 3/24576 480.0 30.604 30.604 30.604 -0.000 0.000 0.000 3/24576 490.0 30.054 30.054 30.054 -0.000 0.000 0.000 3/24576 500.0 29.524 29.524 29.524 -0.000 0.000 0.000 3/24576 510.0 29.013 29.013 29.013 -0.000 0.000 0.000 3/24576 520.0 28.521 28.521 28.521 -0.000 0.000 0.000 3/24576 530.0 28.046 28.046 28.046 -0.000 0.000 0.000 3/24576 540.0 27.587 27.587 27.587 -0.000 0.000 0.000 3/24576 550.0 27.144 27.144 27.144 -0.000 0.000 0.000 3/24576 560.0 26.716 26.716 26.716 -0.000 0.000 0.000 3/24576 570.0 26.301 26.301 26.301 -0.000 0.000 0.000 3/24576 580.0 25.900 25.900 25.900 -0.000 0.000 0.000 3/24576 590.0 25.511 25.511 25.511 -0.000 0.000 0.000 3/24576 600.0 25.135 25.135 25.135 -0.000 0.000 0.000 3/24576 610.0 24.769 24.769 24.769 -0.000 0.000 0.000 3/24576 620.0 24.415 24.415 24.415 -0.000 0.000 0.000 3/24576 630.0 24.071 24.071 24.071 -0.000 0.000 0.000 3/24576 640.0 23.737 23.737 23.737 -0.000 0.000 0.000 3/24576 650.0 23.412 23.412 23.412 -0.000 0.000 0.000 3/24576 660.0 23.097 23.097 23.097 -0.000 0.000 0.000 3/24576 670.0 22.790 22.790 22.790 -0.000 0.000 0.000 3/24576 680.0 22.491 22.491 22.491 -0.000 0.000 0.000 3/24576 690.0 22.201 22.201 22.201 -0.000 0.000 0.000 3/24576 700.0 21.918 21.918 21.918 -0.000 0.000 0.000 3/24576 710.0 21.642 21.642 21.642 -0.000 0.000 0.000 3/24576 720.0 21.374 21.374 21.374 -0.000 0.000 0.000 3/24576 730.0 21.112 21.112 21.112 -0.000 0.000 0.000 3/24576 740.0 20.857 20.857 20.857 -0.000 0.000 0.000 3/24576 750.0 20.608 20.608 20.608 -0.000 0.000 0.000 3/24576 760.0 20.365 20.365 20.365 -0.000 0.000 0.000 3/24576 770.0 20.128 20.128 20.128 -0.000 0.000 0.000 3/24576 780.0 19.896 19.896 19.896 -0.000 0.000 0.000 3/24576 790.0 19.670 19.670 19.670 -0.000 0.000 0.000 3/24576 800.0 19.449 19.449 19.449 -0.000 0.000 0.000 3/24576 810.0 19.234 19.234 19.234 -0.000 0.000 0.000 3/24576 820.0 19.023 19.023 19.023 -0.000 0.000 0.000 3/24576 830.0 18.816 18.816 18.816 -0.000 0.000 0.000 3/24576 840.0 18.615 18.615 18.615 -0.000 0.000 0.000 3/24576 850.0 18.417 18.417 18.417 -0.000 0.000 0.000 3/24576 860.0 18.224 18.224 18.224 -0.000 0.000 0.000 3/24576 870.0 18.035 18.035 18.035 -0.000 0.000 0.000 3/24576 880.0 17.850 17.850 17.850 -0.000 0.000 0.000 3/24576 890.0 17.669 17.669 17.669 -0.000 0.000 0.000 3/24576 900.0 17.491 17.491 17.491 -0.000 0.000 0.000 3/24576 910.0 17.317 17.317 17.317 -0.000 0.000 0.000 3/24576 920.0 17.147 17.147 17.147 -0.000 0.000 0.000 3/24576 930.0 16.980 16.980 16.980 -0.000 0.000 0.000 3/24576 940.0 16.816 16.816 16.816 -0.000 0.000 0.000 3/24576 950.0 16.656 16.656 16.656 -0.000 0.000 0.000 3/24576 960.0 16.498 16.498 16.498 -0.000 0.000 0.000 3/24576 970.0 16.344 16.344 16.344 -0.000 0.000 0.000 3/24576 980.0 16.192 16.192 16.192 -0.000 0.000 0.000 3/24576 990.0 16.043 16.043 16.043 -0.000 0.000 0.000 3/24576 1000.0 15.897 15.897 15.897 -0.000 0.000 0.000 3/24576 Thermal conductivity related properties were written into "kappa-m161616.hdf5". Summary of calculation was written in "phono3py.yaml". -------------------------[time 2026-01-07 23:46:04]------------------------- _ ___ _ __ __| | / _ \ '_ \ / _` | | __/ | | | (_| | \___|_| |_|\__,_|