----------------------------- ------- calculate fc2 ------- ----------------------------- _ _ __ | |__ ___ _ __ ___ _ __ _ _ | '_ \| '_ \ / _ \| '_ \ / _ \ | '_ \| | | | | |_) | | | | (_) | | | | (_) || |_) | |_| | | .__/|_| |_|\___/|_| |_|\___(_) .__/ \__, | |_| |_| |___/ 2.47.1 -------------------------[time 2026-01-07 18:44:48]------------------------- 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 2.816712794999999 2.816712794999999 b 2.816712794999999 0.000000000000000 2.816712794999999 c 2.816712794999999 2.816712794999999 0.000000000000000 Atomic positions (fractional): *1 Zn 0.00000000000000 0.00000000000000 0.00000000000000 65.380 *2 Se 0.25000000000000 0.25000000000000 0.25000000000000 78.960 -------------------------------- unit cell --------------------------------- Lattice vectors: a 5.633425589999999 0.000000000000000 0.000000000000000 b 0.000000000000000 5.633425589999999 0.000000000000000 c 0.000000000000000 0.000000000000000 5.633425589999999 Atomic positions (fractional): *1 Zn 0.00000000000000 0.00000000000000 0.00000000000000 65.380 > 1 2 Zn 0.00000000000000 0.50000000000000 0.50000000000000 65.380 > 1 3 Zn 0.50000000000000 0.00000000000000 0.50000000000000 65.380 > 1 4 Zn 0.50000000000000 0.50000000000000 0.00000000000000 65.380 > 1 *5 Se 0.25000000000000 0.75000000000000 0.75000000000000 78.960 > 2 6 Se 0.25000000000000 0.25000000000000 0.25000000000000 78.960 > 2 7 Se 0.75000000000000 0.75000000000000 0.25000000000000 78.960 > 2 8 Se 0.75000000000000 0.25000000000000 0.75000000000000 78.960 > 2 -------------------------------- super cell -------------------------------- Lattice vectors: a 11.266851179999998 0.000000000000000 0.000000000000000 b 0.000000000000000 11.266851179999998 0.000000000000000 c 0.000000000000000 0.000000000000000 11.266851179999998 Atomic positions (fractional): *1 Zn 0.00000000000000 0.00000000000000 0.00000000000000 65.380 > 1 2 Zn 0.50000000000000 0.00000000000000 0.00000000000000 65.380 > 1 3 Zn 0.00000000000000 0.50000000000000 0.00000000000000 65.380 > 1 4 Zn 0.50000000000000 0.50000000000000 0.00000000000000 65.380 > 1 5 Zn 0.00000000000000 0.00000000000000 0.50000000000000 65.380 > 1 6 Zn 0.50000000000000 0.00000000000000 0.50000000000000 65.380 > 1 7 Zn 0.00000000000000 0.50000000000000 0.50000000000000 65.380 > 1 8 Zn 0.50000000000000 0.50000000000000 0.50000000000000 65.380 > 1 9 Zn 0.00000000000000 0.25000000000000 0.25000000000000 65.380 > 1 10 Zn 0.50000000000000 0.25000000000000 0.25000000000000 65.380 > 1 11 Zn 0.00000000000000 0.75000000000000 0.25000000000000 65.380 > 1 12 Zn 0.50000000000000 0.75000000000000 0.25000000000000 65.380 > 1 13 Zn 0.00000000000000 0.25000000000000 0.75000000000000 65.380 > 1 14 Zn 0.50000000000000 0.25000000000000 0.75000000000000 65.380 > 1 15 Zn 0.00000000000000 0.75000000000000 0.75000000000000 65.380 > 1 16 Zn 0.50000000000000 0.75000000000000 0.75000000000000 65.380 > 1 17 Zn 0.25000000000000 0.00000000000000 0.25000000000000 65.380 > 1 18 Zn 0.75000000000000 0.00000000000000 0.25000000000000 65.380 > 1 19 Zn 0.25000000000000 0.50000000000000 0.25000000000000 65.380 > 1 20 Zn 0.75000000000000 0.50000000000000 0.25000000000000 65.380 > 1 21 Zn 0.25000000000000 0.00000000000000 0.75000000000000 65.380 > 1 22 Zn 0.75000000000000 0.00000000000000 0.75000000000000 65.380 > 1 23 Zn 0.25000000000000 0.50000000000000 0.75000000000000 65.380 > 1 24 Zn 0.75000000000000 0.50000000000000 0.75000000000000 65.380 > 1 25 Zn 0.25000000000000 0.25000000000000 0.00000000000000 65.380 > 1 26 Zn 0.75000000000000 0.25000000000000 0.00000000000000 65.380 > 1 27 Zn 0.25000000000000 0.75000000000000 0.00000000000000 65.380 > 1 28 Zn 0.75000000000000 0.75000000000000 0.00000000000000 65.380 > 1 29 Zn 0.25000000000000 0.25000000000000 0.50000000000000 65.380 > 1 30 Zn 0.75000000000000 0.25000000000000 0.50000000000000 65.380 > 1 31 Zn 0.25000000000000 0.75000000000000 0.50000000000000 65.380 > 1 32 Zn 0.75000000000000 0.75000000000000 0.50000000000000 65.380 > 1 *33 Se 0.12500000000000 0.37500000000000 0.37500000000000 78.960 > 2 34 Se 0.62500000000000 0.37500000000000 0.37500000000000 78.960 > 2 35 Se 0.12500000000000 0.87500000000000 0.37500000000000 78.960 > 2 36 Se 0.62500000000000 0.87500000000000 0.37500000000000 78.960 > 2 37 Se 0.12500000000000 0.37500000000000 0.87500000000000 78.960 > 2 38 Se 0.62500000000000 0.37500000000000 0.87500000000000 78.960 > 2 39 Se 0.12500000000000 0.87500000000000 0.87500000000000 78.960 > 2 40 Se 0.62500000000000 0.87500000000000 0.87500000000000 78.960 > 2 41 Se 0.12500000000000 0.12500000000000 0.12500000000000 78.960 > 2 42 Se 0.62500000000000 0.12500000000000 0.12500000000000 78.960 > 2 43 Se 0.12500000000000 0.62500000000000 0.12500000000000 78.960 > 2 44 Se 0.62500000000000 0.62500000000000 0.12500000000000 78.960 > 2 45 Se 0.12500000000000 0.12500000000000 0.62500000000000 78.960 > 2 46 Se 0.62500000000000 0.12500000000000 0.62500000000000 78.960 > 2 47 Se 0.12500000000000 0.62500000000000 0.62500000000000 78.960 > 2 48 Se 0.62500000000000 0.62500000000000 0.62500000000000 78.960 > 2 49 Se 0.37500000000000 0.37500000000000 0.12500000000000 78.960 > 2 50 Se 0.87500000000000 0.37500000000000 0.12500000000000 78.960 > 2 51 Se 0.37500000000000 0.87500000000000 0.12500000000000 78.960 > 2 52 Se 0.87500000000000 0.87500000000000 0.12500000000000 78.960 > 2 53 Se 0.37500000000000 0.37500000000000 0.62500000000000 78.960 > 2 54 Se 0.87500000000000 0.37500000000000 0.62500000000000 78.960 > 2 55 Se 0.37500000000000 0.87500000000000 0.62500000000000 78.960 > 2 56 Se 0.87500000000000 0.87500000000000 0.62500000000000 78.960 > 2 57 Se 0.37500000000000 0.12500000000000 0.37500000000000 78.960 > 2 58 Se 0.87500000000000 0.12500000000000 0.37500000000000 78.960 > 2 59 Se 0.37500000000000 0.62500000000000 0.37500000000000 78.960 > 2 60 Se 0.87500000000000 0.62500000000000 0.37500000000000 78.960 > 2 61 Se 0.37500000000000 0.12500000000000 0.87500000000000 78.960 > 2 62 Se 0.87500000000000 0.12500000000000 0.87500000000000 78.960 > 2 63 Se 0.37500000000000 0.62500000000000 0.87500000000000 78.960 > 2 64 Se 0.87500000000000 0.62500000000000 0.87500000000000 78.960 > 2 ---------------------------------------------------------------------------- NAC parameters were read from "phonopy_mlp_eval_fc2_dataset.yaml.xz". --------------------------- Dielectric constant ---------------------------- 7.6184009 0.0000000 0.0000000 0.0000000 7.6184009 0.0000000 0.0000000 0.0000000 7.6184009 -------------------------- Born effective charges -------------------------- 1 Zn 2.0227762 0.0000000 0.0000000 0.0000000 2.0227762 0.0000000 0.0000000 0.0000000 2.0227762 2 Se -2.0227762 0.0000000 0.0000000 0.0000000 -2.0227762 0.0000000 0.0000000 0.0000000 -2.0227762 ---------------------------------------------------------------------------- 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: 0.007 Solver: Calculate X.T @ X and X.T @ y (disp @ compr @ eigvecs).T @ (disp @ compr @ eigvecs): 0.010 --------------------------------- Symfc end -------------------------------- Max drift of force constants: 0.00000000 (xx) 0.00000000 (xx) Permutation basis: 192/192 Permutation basis: 852/852 Construct permutation basis matrix. Finding block diagonal structure in projector. Using scipy connected_components. Rank of projector: 42 Number of blocks in projector: 42 Finding block diagonal structure in projector. Using scipy connected_components. Number of blocks in projector (Sum rule): 2 --- Eigsh_solver_block: 1 / 2 --- Block_size: 26 Use standard eigh solver. --- Eigsh_solver_block: 2 / 2 --- Block_size: 16 Use standard eigh solver. Tree of FC basis block matrices: - (42, 40), data: False |-- (16, 16), data: True |-- (26, 24), data: True Max drift after symmetrization by symfc projector: -0.00000000 (zz) -0.00000000 (zz) Force constants are written into "force_constants.hdf5". ---------------------------------------------------------------------------- One of the following run modes may be specified for phonon calculations. - Mesh sampling (MESH, --mesh) - Q-points (QPOINTS, --qpoints) - Band structure (BAND, --band) - Animation (ANIME, --anime) - Modulation (MODULATION, --modulation) - Characters of Irreps (IRREPS, --irreps) - Create displacements (CREATE_DISPLACEMENTS, -d) ---------------------------------------------------------------------------- Summary of calculation was written in "phonopy.yaml". -------------------------[time 2026-01-07 18:44:51]------------------------- _ ___ _ __ __| | / _ \ '_ \ / _` | | __/ | | | (_| | \___|_| |_|\__,_| ---------------------------- ------ calculate fc3 ------- ---------------------------- _ _____ _ __ | |__ ___ _ __ ___|___ / _ __ _ _ | '_ \| '_ \ / _ \| '_ \ / _ \ |_ \| '_ \| | | | | |_) | | | | (_) | | | | (_) |__) | |_) | |_| | | .__/|_| |_|\___/|_| |_|\___/____/| .__/ \__, | |_| |_| |___/ 3.23.0 -------------------------[time 2026-01-07 18:44:51]------------------------- 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 2.816712794999999 2.816712794999999 b 2.816712794999999 0.000000000000000 2.816712794999999 c 2.816712794999999 2.816712794999999 0.000000000000000 Atomic positions (fractional): 1 Zn 0.00000000000000 0.00000000000000 0.00000000000000 65.380 2 Se 0.25000000000000 0.25000000000000 0.25000000000000 78.960 -------------------------------- supercell --------------------------------- Lattice vectors: a 11.266851179999998 0.000000000000000 0.000000000000000 b 0.000000000000000 11.266851179999998 0.000000000000000 c 0.000000000000000 0.000000000000000 11.266851179999998 Atomic positions (fractional): 1 Zn 0.00000000000000 0.00000000000000 0.00000000000000 65.380 > 1 2 Zn 0.50000000000000 0.00000000000000 0.00000000000000 65.380 > 1 3 Zn 0.00000000000000 0.50000000000000 0.00000000000000 65.380 > 1 4 Zn 0.50000000000000 0.50000000000000 0.00000000000000 65.380 > 1 5 Zn 0.00000000000000 0.00000000000000 0.50000000000000 65.380 > 1 6 Zn 0.50000000000000 0.00000000000000 0.50000000000000 65.380 > 1 7 Zn 0.00000000000000 0.50000000000000 0.50000000000000 65.380 > 1 8 Zn 0.50000000000000 0.50000000000000 0.50000000000000 65.380 > 1 9 Zn 0.00000000000000 0.25000000000000 0.25000000000000 65.380 > 1 10 Zn 0.50000000000000 0.25000000000000 0.25000000000000 65.380 > 1 11 Zn 0.00000000000000 0.75000000000000 0.25000000000000 65.380 > 1 12 Zn 0.50000000000000 0.75000000000000 0.25000000000000 65.380 > 1 13 Zn 0.00000000000000 0.25000000000000 0.75000000000000 65.380 > 1 14 Zn 0.50000000000000 0.25000000000000 0.75000000000000 65.380 > 1 15 Zn 0.00000000000000 0.75000000000000 0.75000000000000 65.380 > 1 16 Zn 0.50000000000000 0.75000000000000 0.75000000000000 65.380 > 1 17 Zn 0.25000000000000 0.00000000000000 0.25000000000000 65.380 > 1 18 Zn 0.75000000000000 0.00000000000000 0.25000000000000 65.380 > 1 19 Zn 0.25000000000000 0.50000000000000 0.25000000000000 65.380 > 1 20 Zn 0.75000000000000 0.50000000000000 0.25000000000000 65.380 > 1 21 Zn 0.25000000000000 0.00000000000000 0.75000000000000 65.380 > 1 22 Zn 0.75000000000000 0.00000000000000 0.75000000000000 65.380 > 1 23 Zn 0.25000000000000 0.50000000000000 0.75000000000000 65.380 > 1 24 Zn 0.75000000000000 0.50000000000000 0.75000000000000 65.380 > 1 25 Zn 0.25000000000000 0.25000000000000 0.00000000000000 65.380 > 1 26 Zn 0.75000000000000 0.25000000000000 0.00000000000000 65.380 > 1 27 Zn 0.25000000000000 0.75000000000000 0.00000000000000 65.380 > 1 28 Zn 0.75000000000000 0.75000000000000 0.00000000000000 65.380 > 1 29 Zn 0.25000000000000 0.25000000000000 0.50000000000000 65.380 > 1 30 Zn 0.75000000000000 0.25000000000000 0.50000000000000 65.380 > 1 31 Zn 0.25000000000000 0.75000000000000 0.50000000000000 65.380 > 1 32 Zn 0.75000000000000 0.75000000000000 0.50000000000000 65.380 > 1 33 Se 0.12500000000000 0.37500000000000 0.37500000000000 78.960 > 33 34 Se 0.62500000000000 0.37500000000000 0.37500000000000 78.960 > 33 35 Se 0.12500000000000 0.87500000000000 0.37500000000000 78.960 > 33 36 Se 0.62500000000000 0.87500000000000 0.37500000000000 78.960 > 33 37 Se 0.12500000000000 0.37500000000000 0.87500000000000 78.960 > 33 38 Se 0.62500000000000 0.37500000000000 0.87500000000000 78.960 > 33 39 Se 0.12500000000000 0.87500000000000 0.87500000000000 78.960 > 33 40 Se 0.62500000000000 0.87500000000000 0.87500000000000 78.960 > 33 41 Se 0.12500000000000 0.12500000000000 0.12500000000000 78.960 > 33 42 Se 0.62500000000000 0.12500000000000 0.12500000000000 78.960 > 33 43 Se 0.12500000000000 0.62500000000000 0.12500000000000 78.960 > 33 44 Se 0.62500000000000 0.62500000000000 0.12500000000000 78.960 > 33 45 Se 0.12500000000000 0.12500000000000 0.62500000000000 78.960 > 33 46 Se 0.62500000000000 0.12500000000000 0.62500000000000 78.960 > 33 47 Se 0.12500000000000 0.62500000000000 0.62500000000000 78.960 > 33 48 Se 0.62500000000000 0.62500000000000 0.62500000000000 78.960 > 33 49 Se 0.37500000000000 0.37500000000000 0.12500000000000 78.960 > 33 50 Se 0.87500000000000 0.37500000000000 0.12500000000000 78.960 > 33 51 Se 0.37500000000000 0.87500000000000 0.12500000000000 78.960 > 33 52 Se 0.87500000000000 0.87500000000000 0.12500000000000 78.960 > 33 53 Se 0.37500000000000 0.37500000000000 0.62500000000000 78.960 > 33 54 Se 0.87500000000000 0.37500000000000 0.62500000000000 78.960 > 33 55 Se 0.37500000000000 0.87500000000000 0.62500000000000 78.960 > 33 56 Se 0.87500000000000 0.87500000000000 0.62500000000000 78.960 > 33 57 Se 0.37500000000000 0.12500000000000 0.37500000000000 78.960 > 33 58 Se 0.87500000000000 0.12500000000000 0.37500000000000 78.960 > 33 59 Se 0.37500000000000 0.62500000000000 0.37500000000000 78.960 > 33 60 Se 0.87500000000000 0.62500000000000 0.37500000000000 78.960 > 33 61 Se 0.37500000000000 0.12500000000000 0.87500000000000 78.960 > 33 62 Se 0.87500000000000 0.12500000000000 0.87500000000000 78.960 > 33 63 Se 0.37500000000000 0.62500000000000 0.87500000000000 78.960 > 33 64 Se 0.87500000000000 0.62500000000000 0.87500000000000 78.960 > 33 ---------------------------------------------------------------------------- NAC parameters were read from "phono3py_mlp_eval_fc3_disp.yaml.xz". --------------------------- Dielectric constant ---------------------------- 7.6184009 0.0000000 0.0000000 0.0000000 7.6184009 0.0000000 0.0000000 0.0000000 7.6184009 -------------------------- Born effective charges -------------------------- 1 Zn 2.0227762 0.0000000 0.0000000 0.0000000 2.0227762 0.0000000 0.0000000 0.0000000 2.0227762 2 Se -2.0227762 0.0000000 0.0000000 0.0000000 -2.0227762 0.0000000 0.0000000 0.0000000 -2.0227762 ---------------------------------------------------------------------------- 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: 0.00000014 (xyz) 0.00000014 (xyz) 0.00000014 (xzy) fc3 was written into "fc3.hdf5". Max drift of fc2: -0.00000000 (zz) -0.00000000 (zz) fc2 was written into "fc2.hdf5". --------------------------- Calculation settings --------------------------- Non-analytical term correction (NAC): True NAC unit conversion factor: 14.39965 BZ integration: Tetrahedron-method Temperatures: 0.0 300.0 Cutoff frequency: 0.01 Frequency conversion factor to THz: 15.63330 ----------- None of ph-ph interaction calculation was performed. ----------- Summary of calculation was written in "phono3py.yaml". -------------------------[time 2026-01-07 18:44:52]------------------------- _ ___ _ __ __| | / _ \ '_ \ / _` | | __/ | | | (_| | \___|_| |_|\__,_| ---------------------------- ------ calculate LTC ------- ---------------------------- _ _____ _ __ | |__ ___ _ __ ___|___ / _ __ _ _ | '_ \| '_ \ / _ \| '_ \ / _ \ |_ \| '_ \| | | | | |_) | | | | (_) | | | | (_) |__) | |_) | |_| | | .__/|_| |_|\___/|_| |_|\___/____/| .__/ \__, | |_| |_| |___/ 3.23.0 -------------------------[time 2026-01-07 18:44:52]------------------------- 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 2.816712794999999 2.816712794999999 b 2.816712794999999 0.000000000000000 2.816712794999999 c 2.816712794999999 2.816712794999999 0.000000000000000 Atomic positions (fractional): 1 Zn 0.00000000000000 0.00000000000000 0.00000000000000 65.380 2 Se 0.25000000000000 0.25000000000000 0.25000000000000 78.960 -------------------------------- supercell --------------------------------- Lattice vectors: a 11.266851179999998 0.000000000000000 0.000000000000000 b 0.000000000000000 11.266851179999998 0.000000000000000 c 0.000000000000000 0.000000000000000 11.266851179999998 Atomic positions (fractional): 1 Zn 0.00000000000000 0.00000000000000 0.00000000000000 65.380 > 1 2 Zn 0.50000000000000 0.00000000000000 0.00000000000000 65.380 > 1 3 Zn 0.00000000000000 0.50000000000000 0.00000000000000 65.380 > 1 4 Zn 0.50000000000000 0.50000000000000 0.00000000000000 65.380 > 1 5 Zn 0.00000000000000 0.00000000000000 0.50000000000000 65.380 > 1 6 Zn 0.50000000000000 0.00000000000000 0.50000000000000 65.380 > 1 7 Zn 0.00000000000000 0.50000000000000 0.50000000000000 65.380 > 1 8 Zn 0.50000000000000 0.50000000000000 0.50000000000000 65.380 > 1 9 Zn 0.00000000000000 0.25000000000000 0.25000000000000 65.380 > 1 10 Zn 0.50000000000000 0.25000000000000 0.25000000000000 65.380 > 1 11 Zn 0.00000000000000 0.75000000000000 0.25000000000000 65.380 > 1 12 Zn 0.50000000000000 0.75000000000000 0.25000000000000 65.380 > 1 13 Zn 0.00000000000000 0.25000000000000 0.75000000000000 65.380 > 1 14 Zn 0.50000000000000 0.25000000000000 0.75000000000000 65.380 > 1 15 Zn 0.00000000000000 0.75000000000000 0.75000000000000 65.380 > 1 16 Zn 0.50000000000000 0.75000000000000 0.75000000000000 65.380 > 1 17 Zn 0.25000000000000 0.00000000000000 0.25000000000000 65.380 > 1 18 Zn 0.75000000000000 0.00000000000000 0.25000000000000 65.380 > 1 19 Zn 0.25000000000000 0.50000000000000 0.25000000000000 65.380 > 1 20 Zn 0.75000000000000 0.50000000000000 0.25000000000000 65.380 > 1 21 Zn 0.25000000000000 0.00000000000000 0.75000000000000 65.380 > 1 22 Zn 0.75000000000000 0.00000000000000 0.75000000000000 65.380 > 1 23 Zn 0.25000000000000 0.50000000000000 0.75000000000000 65.380 > 1 24 Zn 0.75000000000000 0.50000000000000 0.75000000000000 65.380 > 1 25 Zn 0.25000000000000 0.25000000000000 0.00000000000000 65.380 > 1 26 Zn 0.75000000000000 0.25000000000000 0.00000000000000 65.380 > 1 27 Zn 0.25000000000000 0.75000000000000 0.00000000000000 65.380 > 1 28 Zn 0.75000000000000 0.75000000000000 0.00000000000000 65.380 > 1 29 Zn 0.25000000000000 0.25000000000000 0.50000000000000 65.380 > 1 30 Zn 0.75000000000000 0.25000000000000 0.50000000000000 65.380 > 1 31 Zn 0.25000000000000 0.75000000000000 0.50000000000000 65.380 > 1 32 Zn 0.75000000000000 0.75000000000000 0.50000000000000 65.380 > 1 33 Se 0.12500000000000 0.37500000000000 0.37500000000000 78.960 > 33 34 Se 0.62500000000000 0.37500000000000 0.37500000000000 78.960 > 33 35 Se 0.12500000000000 0.87500000000000 0.37500000000000 78.960 > 33 36 Se 0.62500000000000 0.87500000000000 0.37500000000000 78.960 > 33 37 Se 0.12500000000000 0.37500000000000 0.87500000000000 78.960 > 33 38 Se 0.62500000000000 0.37500000000000 0.87500000000000 78.960 > 33 39 Se 0.12500000000000 0.87500000000000 0.87500000000000 78.960 > 33 40 Se 0.62500000000000 0.87500000000000 0.87500000000000 78.960 > 33 41 Se 0.12500000000000 0.12500000000000 0.12500000000000 78.960 > 33 42 Se 0.62500000000000 0.12500000000000 0.12500000000000 78.960 > 33 43 Se 0.12500000000000 0.62500000000000 0.12500000000000 78.960 > 33 44 Se 0.62500000000000 0.62500000000000 0.12500000000000 78.960 > 33 45 Se 0.12500000000000 0.12500000000000 0.62500000000000 78.960 > 33 46 Se 0.62500000000000 0.12500000000000 0.62500000000000 78.960 > 33 47 Se 0.12500000000000 0.62500000000000 0.62500000000000 78.960 > 33 48 Se 0.62500000000000 0.62500000000000 0.62500000000000 78.960 > 33 49 Se 0.37500000000000 0.37500000000000 0.12500000000000 78.960 > 33 50 Se 0.87500000000000 0.37500000000000 0.12500000000000 78.960 > 33 51 Se 0.37500000000000 0.87500000000000 0.12500000000000 78.960 > 33 52 Se 0.87500000000000 0.87500000000000 0.12500000000000 78.960 > 33 53 Se 0.37500000000000 0.37500000000000 0.62500000000000 78.960 > 33 54 Se 0.87500000000000 0.37500000000000 0.62500000000000 78.960 > 33 55 Se 0.37500000000000 0.87500000000000 0.62500000000000 78.960 > 33 56 Se 0.87500000000000 0.87500000000000 0.62500000000000 78.960 > 33 57 Se 0.37500000000000 0.12500000000000 0.37500000000000 78.960 > 33 58 Se 0.87500000000000 0.12500000000000 0.37500000000000 78.960 > 33 59 Se 0.37500000000000 0.62500000000000 0.37500000000000 78.960 > 33 60 Se 0.87500000000000 0.62500000000000 0.37500000000000 78.960 > 33 61 Se 0.37500000000000 0.12500000000000 0.87500000000000 78.960 > 33 62 Se 0.87500000000000 0.12500000000000 0.87500000000000 78.960 > 33 63 Se 0.37500000000000 0.62500000000000 0.87500000000000 78.960 > 33 64 Se 0.87500000000000 0.62500000000000 0.87500000000000 78.960 > 33 ---------------------------------------------------------------------------- NAC parameters were read from "phono3py.yaml". --------------------------- Dielectric constant ---------------------------- 7.6184009 0.0000000 0.0000000 0.0000000 7.6184009 0.0000000 0.0000000 0.0000000 7.6184009 -------------------------- Born effective charges -------------------------- 1 Zn 2.0227762 0.0000000 0.0000000 0.0000000 2.0227762 0.0000000 0.0000000 0.0000000 2.0227762 2 Se -2.0227762 0.0000000 0.0000000 0.0000000 -2.0227762 0.0000000 0.0000000 0.0000000 -2.0227762 ---------------------------------------------------------------------------- fc3 was read from "fc3.hdf5". fc2 was read from "fc2.hdf5". ----------------------------- Force constants ------------------------------ Max drift of fc3: 0.00000014 (xyz) 0.00000014 (xyz) 0.00000014 (xzy) Max drift of fc2: -0.00000000 (zz) -0.00000000 (zz) --------------------------- Calculation settings --------------------------- Non-analytical term correction (NAC): True NAC unit conversion factor: 14.39965 BZ integration: Tetrahedron-method Temperature: 0.0 10.0 20.0 30.0 40.0 ... 1000.0 Cutoff frequency: 0.01 Frequency conversion factor to THz: 15.63330 Length for sampling mesh generation: 50.00 Generating grid system ... [ 15 15 15 ] fc3-r2q-transformation over three atoms: True --------------------------- Phonon calculations ---------------------------- Use NAC by Gonze et al. (no real space sum in current implementation) PRB 50, 13035(R) (1994), PRB 55, 10355 (1997) G-cutoff distance: 1.17, Number of G-points: 307, Lambda: 0.34 Running harmonic phonon calculations... -------------------- Lattice thermal conductivity (RTA) -------------------- ======================= Grid point 0 (1/120) ======================= q-point: ( 0.00 0.00 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 5.98e-04 4.63e-04 Number of triplets: 120 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| -0.000 ( 0.000 0.000 0.000) 0.000 -0.000 ( 0.000 0.000 0.000) 0.000 0.000 ( 0.000 0.000 0.000) 0.000 6.323 ( 0.000 0.000 0.000) 0.000 6.323 ( 0.000 0.000 -0.000) 0.000 6.323 ( -0.000 0.000 0.000) 0.000 ======================= Grid point 1 (2/120) ======================= q-point: ( 0.07 0.00 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 5.98e-04 4.63e-04 Number of triplets: 344 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.454 ( -12.314 12.314 12.314) 21.328 0.454 ( -12.314 12.314 12.314) 21.328 0.952 ( -26.476 26.476 26.476) 45.858 6.328 ( -0.268 0.268 0.268) 0.464 6.328 ( -0.268 0.268 0.268) 0.464 7.378 ( 1.522 -1.522 -1.522) 2.635 ======================= Grid point 2 (3/120) ======================= q-point: ( 0.13 0.00 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 5.98e-04 4.63e-04 Number of triplets: 344 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.859 ( -10.364 10.364 10.364) 17.951 0.859 ( -10.364 10.364 10.364) 17.951 1.869 ( -25.049 25.049 25.049) 43.386 6.341 ( -0.412 0.412 0.412) 0.714 6.341 ( -0.412 0.412 0.412) 0.714 7.300 ( 2.850 -2.850 -2.850) 4.937 ======================= Grid point 3 (4/120) ======================= q-point: ( 0.20 0.00 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 5.98e-04 4.63e-04 Number of triplets: 344 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.180 ( -7.588 7.588 7.588) 13.143 1.180 ( -7.588 7.588 7.588) 13.143 2.723 ( -22.946 22.946 22.946) 39.744 6.356 ( -0.407 0.407 0.407) 0.705 6.356 ( -0.407 0.407 0.407) 0.705 7.179 ( 3.920 -3.920 -3.920) 6.790 ======================= Grid point 4 (5/120) ======================= q-point: ( 0.27 0.00 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 5.98e-04 4.63e-04 Number of triplets: 344 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.396 ( -4.641 4.641 4.641) 8.038 1.396 ( -4.641 4.641 4.641) 8.038 3.493 ( -20.407 20.407 20.407) 35.346 6.368 ( -0.312 0.312 0.312) 0.540 6.368 ( -0.312 0.312 0.312) 0.540 7.023 ( 4.825 -4.825 -4.825) 8.357 ======================= Grid point 5 (6/120) ======================= q-point: ( 0.33 0.00 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 5.98e-04 4.63e-04 Number of triplets: 344 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.515 ( -2.207 2.207 2.207) 3.822 1.515 ( -2.207 2.207 2.207) 3.822 4.166 ( -17.396 17.396 17.396) 30.131 6.377 ( -0.194 0.194 0.194) 0.336 6.377 ( -0.194 0.194 0.194) 0.336 6.837 ( 5.624 -5.624 -5.624) 9.740 ======================= Grid point 6 (7/120) ======================= q-point: ( 0.40 0.00 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 5.98e-04 4.63e-04 Number of triplets: 344 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.564 ( -0.715 0.715 0.715) 1.238 1.564 ( -0.715 0.715 0.715) 1.238 4.715 ( -13.186 13.186 13.186) 22.838 6.382 ( -0.095 0.095 0.095) 0.165 6.382 ( -0.095 0.095 0.095) 0.165 6.631 ( 5.761 -5.761 -5.761) 9.978 ======================= Grid point 7 (8/120) ======================= q-point: ( 0.47 0.00 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 5.98e-04 4.63e-04 Number of triplets: 344 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.577 ( -0.116 0.116 0.116) 0.201 1.577 ( -0.116 0.116 0.116) 0.201 5.063 ( -5.583 5.583 5.583) 9.671 6.385 ( -0.027 0.027 0.027) 0.047 6.385 ( -0.027 0.027 0.027) 0.047 6.462 ( 3.034 -3.034 -3.034) 5.256 ======================= Grid point 16 (9/120) ======================= q-point: ( 0.07 0.07 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 5.98e-04 4.63e-04 Number of triplets: 288 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.601 ( 0.000 -0.000 24.417) 24.417 0.601 ( 0.000 -0.000 24.417) 24.417 0.971 ( 0.000 -0.000 40.674) 40.674 6.321 ( -0.000 0.000 -0.153) 0.153 6.321 ( -0.000 0.000 -0.153) 0.153 7.391 ( -0.000 0.000 -1.270) 1.270 ======================= Grid point 17 (10/120) ======================= q-point: ( 0.13 0.07 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 5.98e-04 4.63e-04 Number of triplets: 904 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.918 ( -2.263 2.263 22.639) 22.864 0.926 ( -3.729 3.729 20.651) 21.314 1.671 ( -17.425 17.425 33.133) 41.293 6.325 ( -0.468 0.468 -0.095) 0.669 6.335 ( -0.977 0.977 0.094) 1.385 7.335 ( 2.669 -2.669 -2.270) 4.405 ======================= Grid point 18 (11/120) ======================= q-point: ( 0.20 0.07 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 5.98e-04 4.63e-04 Number of triplets: 904 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.219 ( -1.650 1.650 19.704) 19.842 1.232 ( -3.444 3.444 15.928) 16.656 2.481 ( -20.529 20.529 26.437) 39.266 6.340 ( -0.722 0.722 0.080) 1.024 6.361 ( -0.644 0.644 0.757) 1.185 7.220 ( 3.823 -3.823 -3.839) 6.631 ======================= Grid point 19 (12/120) ======================= q-point: ( 0.27 0.07 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 5.98e-04 4.63e-04 Number of triplets: 904 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.451 ( 0.242 -0.242 16.429) 16.433 1.457 ( -1.661 1.661 11.611) 11.846 3.249 ( -20.204 20.204 21.405) 35.702 6.359 ( -0.674 0.674 0.291) 0.997 6.380 ( 0.033 -0.033 1.163) 1.164 7.069 ( 4.361 -4.361 -5.243) 8.095 ======================= Grid point 20 (13/120) ======================= q-point: ( 0.33 0.07 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 5.98e-04 4.63e-04 Number of triplets: 904 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.587 ( 0.386 -0.386 8.210) 8.228 1.596 ( 2.415 -2.415 13.699) 14.118 3.937 ( -18.559 18.559 16.929) 31.233 6.376 ( -0.402 0.402 0.389) 0.689 6.386 ( 0.485 -0.485 0.879) 1.115 6.893 ( 4.856 -4.856 -5.854) 9.025 ======================= Grid point 21 (14/120) ======================= q-point: ( 0.40 0.07 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 5.98e-04 4.63e-04 Number of triplets: 904 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.641 ( 1.948 -1.948 5.965) 6.571 1.670 ( 4.000 -4.000 11.984) 13.252 4.517 ( -15.648 15.648 12.068) 25.207 6.377 ( 0.486 -0.486 -0.518) 0.861 6.386 ( -0.085 0.085 0.259) 0.285 6.707 ( 5.362 -5.362 -4.663) 8.901 ======================= Grid point 22 (15/120) ======================= q-point: ( 0.47 0.07 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 5.98e-04 4.63e-04 Number of triplets: 904 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.647 ( 2.709 -2.709 4.639) 6.016 1.702 ( 4.733 -4.733 11.459) 13.271 4.934 ( -10.084 10.084 5.038) 15.125 6.344 ( 0.159 -0.159 -3.771) 3.778 6.386 ( 0.098 -0.098 -0.074) 0.157 6.557 ( 4.434 -4.434 0.647) 6.304 ======================= Grid point 23 (16/120) ======================= q-point: (-0.47 0.07 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 5.98e-04 4.63e-04 Number of triplets: 904 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.629 ( 2.814 -2.814 3.600) 5.366 1.724 ( 5.053 -5.053 11.888) 13.871 5.060 ( 0.009 -0.009 -5.506) 5.506 6.315 ( -2.236 2.236 -3.422) 4.659 6.381 ( 0.073 -0.073 -0.455) 0.466 6.526 ( 1.743 -1.743 5.905) 6.399 ======================= Grid point 24 (17/120) ======================= q-point: (-0.40 0.07 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 5.98e-04 4.63e-04 Number of triplets: 904 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.598 ( 2.800 -2.800 2.175) 4.518 1.743 ( 5.786 -5.786 12.666) 15.079 4.820 ( 9.371 -9.371 -13.907) 19.210 6.356 ( -2.604 2.604 -1.244) 3.887 6.374 ( -0.082 0.082 -0.686) 0.695 6.610 ( -2.044 2.044 7.369) 7.916 ======================= Grid point 25 (18/120) ======================= q-point: (-0.33 0.07 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 5.98e-04 4.63e-04 Number of triplets: 904 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.541 ( 3.338 -3.338 0.027) 4.721 1.740 ( 7.588 -7.588 13.111) 16.943 4.337 ( 14.798 -14.798 -18.051) 27.637 6.369 ( -0.198 0.198 -0.652) 0.709 6.387 ( -0.426 0.426 0.433) 0.742 6.773 ( -4.758 4.758 5.530) 8.709 ======================= Grid point 26 (19/120) ======================= q-point: (-0.27 0.07 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 5.98e-04 4.63e-04 Number of triplets: 904 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.431 ( 4.847 -4.847 -2.603) 7.332 1.681 ( 10.562 -10.562 12.835) 19.694 3.714 ( 18.501 -18.501 -20.136) 33.015 6.367 ( -0.125 0.125 -0.401) 0.439 6.390 ( 0.889 -0.889 0.994) 1.602 6.949 ( -5.422 5.422 3.546) 8.448 ======================= Grid point 27 (20/120) ======================= q-point: (-0.20 0.07 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 5.98e-04 4.63e-04 Number of triplets: 904 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.244 ( 7.284 -7.284 -4.836) 11.380 1.536 ( 14.210 -14.210 11.881) 23.345 2.994 ( 21.778 -21.778 -20.596) 37.051 6.364 ( 0.156 -0.156 -0.117) 0.250 6.372 ( 1.316 -1.316 0.525) 1.933 7.110 ( -5.150 5.150 2.394) 7.667 ======================= Grid point 28 (21/120) ======================= q-point: (-0.13 0.07 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 5.98e-04 4.63e-04 Number of triplets: 904 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.975 ( 10.225 -10.225 -5.077) 15.326 1.289 ( 17.492 -17.492 9.877) 26.637 2.207 ( 25.212 -25.212 -17.510) 39.722 6.345 ( 1.022 -1.022 -0.169) 1.455 6.356 ( 0.493 -0.493 0.026) 0.697 7.246 ( -4.229 4.229 1.544) 6.177 ======================= Grid point 29 (22/120) ======================= q-point: (-0.07 0.07 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 5.98e-04 4.63e-04 Number of triplets: 512 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.662 ( 12.802 -12.802 0.000) 18.104 0.928 ( 18.996 -18.996 0.000) 26.865 1.436 ( 28.793 -28.793 0.000) 40.720 6.325 ( 0.377 -0.377 0.000) 0.533 6.342 ( 0.640 -0.640 0.000) 0.906 7.340 ( -2.836 2.836 0.000) 4.010 ======================= Grid point 32 (23/120) ======================= q-point: ( 0.13 0.13 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 5.98e-04 4.63e-04 Number of triplets: 288 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.135 ( 0.000 -0.000 20.377) 20.377 1.135 ( 0.000 -0.000 20.377) 20.377 1.917 ( 0.000 -0.000 39.079) 39.079 6.319 ( 0.000 -0.000 0.076) 0.076 6.319 ( 0.000 -0.000 0.076) 0.076 7.342 ( -0.000 0.000 -2.894) 2.894 ======================= Grid point 33 (24/120) ======================= q-point: ( 0.20 0.13 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 5.98e-04 4.63e-04 Number of triplets: 904 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.376 ( -1.244 1.244 16.820) 16.911 1.409 ( -2.968 2.968 18.264) 18.740 2.477 ( -9.054 9.054 34.392) 36.698 6.327 ( -0.463 0.463 0.358) 0.746 6.340 ( -1.311 1.311 0.395) 1.896 7.263 ( 3.100 -3.100 -3.943) 5.896 ======================= Grid point 34 (25/120) ======================= q-point: ( 0.27 0.13 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 5.98e-04 4.63e-04 Number of triplets: 904 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.576 ( -0.727 0.727 12.716) 12.757 1.673 ( -1.032 1.032 17.383) 17.444 3.115 ( -13.551 13.551 27.014) 33.121 6.347 ( -0.676 0.676 0.621) 1.140 6.379 ( -1.174 1.174 0.878) 1.878 7.115 ( 4.593 -4.593 -5.182) 8.309 ======================= Grid point 35 (26/120) ======================= q-point: ( 0.33 0.13 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 5.98e-04 4.63e-04 Number of triplets: 904 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.708 ( 0.619 -0.619 9.373) 9.414 1.860 ( 2.275 -2.275 16.717) 17.024 3.738 ( -15.240 15.240 20.086) 29.461 6.370 ( -0.546 0.546 0.697) 1.040 6.406 ( -0.003 0.003 0.954) 0.954 6.936 ( 4.722 -4.722 -5.920) 8.924 ======================= Grid point 36 (27/120) ======================= q-point: ( 0.40 0.13 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 5.98e-04 4.63e-04 Number of triplets: 904 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.773 ( 2.081 -2.081 7.288) 7.860 1.965 ( 5.035 -5.035 16.043) 17.553 4.298 ( -14.732 14.732 13.820) 25.001 6.387 ( -0.175 0.175 0.483) 0.543 6.393 ( 1.374 -1.374 -0.925) 2.153 6.766 ( 4.098 -4.098 -4.267) 7.197 ======================= Grid point 37 (28/120) ======================= q-point: ( 0.47 0.13 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 5.98e-04 4.63e-04 Number of triplets: 904 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.788 ( 3.256 -3.256 6.256) 7.768 2.013 ( 6.472 -6.472 15.671) 18.148 4.739 ( -11.472 11.472 7.011) 17.674 6.315 ( 1.827 -1.827 -5.205) 5.811 6.389 ( 0.197 -0.197 0.034) 0.281 6.660 ( 3.091 -3.091 1.145) 4.519 ======================= Grid point 38 (29/120) ======================= q-point: ( 0.53 0.13 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 5.98e-04 4.63e-04 Number of triplets: 904 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.772 ( 4.028 -4.028 5.594) 7.984 2.042 ( 6.689 -6.689 15.839) 18.448 4.961 ( -3.755 3.755 -2.186) 5.742 6.225 ( -0.773 0.773 -5.539) 5.646 6.380 ( 0.339 -0.339 -0.460) 0.664 6.642 ( 1.972 -1.972 5.477) 6.146 ======================= Grid point 39 (30/120) ======================= q-point: (-0.40 0.13 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 5.98e-04 4.63e-04 Number of triplets: 904 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.731 ( 4.526 -4.526 4.570) 7.864 2.076 ( 6.603 -6.603 16.424) 18.893 4.846 ( 6.045 -6.045 -11.382) 14.235 6.244 ( -4.404 4.404 -2.566) 6.736 6.365 ( 0.178 -0.178 -0.770) 0.810 6.687 ( 0.625 -0.625 6.923) 6.979 ======================= Grid point 40 (31/120) ======================= q-point: (-0.33 0.13 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 5.98e-04 4.63e-04 Number of triplets: 904 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.662 ( 5.077 -5.077 2.832) 7.718 2.110 ( 7.365 -7.365 16.789) 19.757 4.453 ( 12.539 -12.539 -16.025) 23.901 6.334 ( -4.112 4.112 -0.584) 5.845 6.356 ( -0.152 0.152 -0.762) 0.792 6.769 ( -1.187 1.187 5.611) 5.856 ======================= Grid point 41 (32/120) ======================= q-point: (-0.27 0.13 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 5.98e-04 4.63e-04 Number of triplets: 904 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.553 ( 6.037 -6.037 0.688) 8.565 2.108 ( 9.504 -9.504 15.777) 20.726 3.906 ( 16.745 -16.745 -16.825) 29.049 6.355 ( -0.387 0.387 -0.488) 0.733 6.404 ( -1.375 1.375 0.808) 2.106 6.874 ( -3.494 3.494 2.836) 5.697 ======================= Grid point 42 (33/120) ======================= q-point: (-0.20 0.13 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 5.98e-04 4.63e-04 Number of triplets: 904 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.391 ( 7.532 -7.532 -0.814) 10.684 2.013 ( 12.533 -12.533 11.361) 21.053 3.285 ( 20.255 -20.255 -12.983) 31.450 6.360 ( -0.313 0.313 -0.165) 0.473 6.415 ( 1.121 -1.121 0.803) 1.777 7.002 ( -5.273 5.273 0.984) 7.522 ======================= Grid point 43 (34/120) ======================= q-point: (-0.13 0.13 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 5.98e-04 4.63e-04 Number of triplets: 512 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.184 ( 9.260 -9.260 0.000) 13.096 1.757 ( 15.444 -15.444 0.000) 21.842 2.678 ( 23.485 -23.485 0.000) 33.213 6.363 ( 0.062 -0.062 0.000) 0.088 6.381 ( 1.833 -1.833 0.000) 2.592 7.138 ( -5.449 5.449 0.000) 7.706 ======================= Grid point 48 (35/120) ======================= q-point: ( 0.20 0.20 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 5.98e-04 4.63e-04 Number of triplets: 288 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.551 ( 0.000 -0.000 14.619) 14.619 1.551 ( 0.000 -0.000 14.619) 14.619 2.814 ( 0.000 -0.000 36.625) 36.625 6.328 ( 0.000 -0.000 0.771) 0.771 6.328 ( 0.000 -0.000 0.771) 0.771 7.249 ( -0.000 0.000 -5.102) 5.102 ======================= Grid point 49 (36/120) ======================= q-point: ( 0.27 0.20 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 5.98e-04 4.63e-04 Number of triplets: 904 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.709 ( -0.233 0.233 11.248) 11.253 1.768 ( -4.440 4.440 11.992) 13.536 3.279 ( -3.691 3.691 33.108) 33.517 6.345 ( -0.381 0.381 1.132) 1.254 6.357 ( -1.307 1.307 1.119) 2.161 7.143 ( 3.054 -3.054 -6.295) 7.634 ======================= Grid point 50 (37/120) ======================= q-point: ( 0.33 0.20 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 5.98e-04 4.63e-04 Number of triplets: 904 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.825 ( 0.246 -0.246 8.237) 8.245 2.011 ( -3.955 3.955 10.994) 12.335 3.756 ( -6.346 6.346 26.992) 28.444 6.370 ( -0.449 0.449 1.243) 1.396 6.403 ( -1.119 1.119 1.105) 1.931 6.971 ( 4.404 -4.404 -7.026) 9.389 ======================= Grid point 51 (38/120) ======================= q-point: ( 0.40 0.20 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 5.98e-04 4.63e-04 Number of triplets: 904 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.894 ( 1.101 -1.101 6.360) 6.548 2.198 ( -0.517 0.517 11.332) 11.356 4.211 ( -8.369 8.369 20.036) 23.271 6.391 ( -0.157 0.157 1.003) 1.028 6.411 ( 1.126 -1.126 -1.129) 1.952 6.798 ( 3.238 -3.238 -5.278) 6.987 ======================= Grid point 52 (39/120) ======================= q-point: ( 0.47 0.20 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 5.98e-04 4.63e-04 Number of triplets: 904 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.926 ( 2.125 -2.125 5.549) 6.311 2.306 ( 2.902 -2.902 12.041) 12.721 4.610 ( -8.311 8.311 13.005) 17.530 6.306 ( 3.320 -3.320 -6.735) 8.210 6.398 ( 0.318 -0.318 0.482) 0.659 6.721 ( 1.069 -1.069 0.530) 1.603 ======================= Grid point 53 (40/120) ======================= q-point: ( 0.53 0.20 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 5.98e-04 4.63e-04 Number of triplets: 904 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.926 ( 3.219 -3.219 5.152) 6.875 2.359 ( 4.688 -4.688 12.678) 14.307 4.874 ( -3.979 3.979 4.931) 7.482 6.149 ( 1.214 -1.214 -8.112) 8.292 6.388 ( 0.673 -0.673 -0.108) 0.957 6.733 ( 0.655 -0.655 4.121) 4.224 ======================= Grid point 54 (41/120) ======================= q-point: (-0.40 0.20 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 5.98e-04 4.63e-04 Number of triplets: 904 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.894 ( 4.302 -4.302 4.440) 7.532 2.396 ( 4.885 -4.885 13.090) 14.801 4.870 ( 4.682 -4.682 -4.581) 8.052 6.103 ( -3.830 3.830 -4.487) 7.034 6.367 ( 0.670 -0.670 -0.515) 1.079 6.776 ( 0.511 -0.511 5.197) 5.247 ======================= Grid point 55 (42/120) ======================= q-point: (-0.33 0.20 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 5.98e-04 4.63e-04 Number of triplets: 904 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.825 ( 5.314 -5.314 3.049) 8.111 2.436 ( 4.788 -4.788 12.565) 14.273 4.579 ( 11.588 -11.588 -9.895) 19.143 6.196 ( -6.123 6.123 -1.391) 8.770 6.349 ( 0.297 -0.297 -0.577) 0.714 6.824 ( 0.308 -0.308 4.250) 4.272 ======================= Grid point 56 (43/120) ======================= q-point: (-0.27 0.20 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 5.98e-04 4.63e-04 Number of triplets: 904 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.714 ( 6.244 -6.244 1.241) 8.917 2.446 ( 5.870 -5.870 9.129) 12.339 4.135 ( 15.767 -15.767 -8.650) 23.917 6.327 ( -5.168 5.168 -0.099) 7.309 6.342 ( -0.202 0.202 -0.329) 0.436 6.861 ( -0.423 0.423 1.998) 2.085 ======================= Grid point 57 (44/120) ======================= q-point: (-0.20 0.20 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 5.98e-04 4.63e-04 Number of triplets: 512 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.562 ( 7.046 -7.046 0.000) 9.965 2.337 ( 8.726 -8.726 0.000) 12.340 3.668 ( 18.537 -18.537 0.000) 26.215 6.349 ( -0.472 0.472 0.000) 0.668 6.415 ( -1.905 1.905 0.000) 2.694 6.907 ( -2.880 2.880 0.000) 4.073 ======================= Grid point 64 (45/120) ======================= q-point: ( 0.27 0.27 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 5.98e-04 4.63e-04 Number of triplets: 288 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.824 ( 0.000 -0.000 8.518) 8.518 1.824 ( 0.000 -0.000 8.518) 8.518 3.646 ( 0.000 -0.000 33.551) 33.551 6.357 ( 0.000 -0.000 1.588) 1.588 6.357 ( 0.000 -0.000 1.588) 1.588 7.096 ( -0.000 0.000 -7.939) 7.939 ======================= Grid point 65 (46/120) ======================= q-point: ( 0.33 0.27 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 5.98e-04 4.63e-04 Number of triplets: 904 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.910 ( -0.077 0.077 5.898) 5.899 1.980 ( -5.439 5.439 6.092) 9.812 4.035 ( -0.419 0.419 30.636) 30.642 6.380 ( -0.205 0.205 1.759) 1.783 6.391 ( -1.049 1.049 1.656) 2.223 6.961 ( 2.560 -2.560 -9.169) 9.859 ======================= Grid point 66 (47/120) ======================= q-point: ( 0.40 0.27 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 5.98e-04 4.63e-04 Number of triplets: 904 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.970 ( 0.021 -0.021 4.256) 4.256 2.197 ( -6.700 6.700 5.011) 10.718 4.385 ( -0.834 0.834 25.987) 26.014 6.403 ( -0.066 0.066 1.535) 1.538 6.419 ( 0.372 -0.372 -0.463) 0.701 6.787 ( 2.354 -2.354 -8.013) 8.677 ======================= Grid point 67 (48/120) ======================= q-point: ( 0.47 0.27 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 5.98e-04 4.63e-04 Number of triplets: 904 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.011 ( 0.454 -0.454 3.639) 3.695 2.392 ( -4.302 4.302 5.308) 8.074 4.690 ( -1.642 1.642 20.340) 20.472 6.310 ( 4.313 -4.313 -8.019) 10.075 6.415 ( 0.376 -0.376 0.992) 1.126 6.719 ( -1.024 1.024 -1.063) 1.797 ======================= Grid point 68 (49/120) ======================= q-point: ( 0.53 0.27 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 5.98e-04 4.63e-04 Number of triplets: 904 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.033 ( 1.366 -1.366 3.427) 3.934 2.521 ( -0.898 0.898 6.174) 6.303 4.926 ( -0.554 0.554 13.632) 13.654 6.092 ( 3.317 -3.317 -10.729) 11.710 6.408 ( 0.874 -0.874 0.357) 1.286 6.763 ( -1.385 1.385 2.326) 3.041 ======================= Grid point 69 (50/120) ======================= q-point: (-0.40 0.27 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 5.98e-04 4.63e-04 Number of triplets: 904 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.023 ( 2.705 -2.705 2.892) 4.796 2.589 ( 1.279 -1.279 6.564) 6.808 4.985 ( 5.445 -5.445 4.273) 8.807 5.963 ( -2.229 2.229 -6.869) 7.558 6.385 ( 1.113 -1.113 -0.107) 1.578 6.823 ( -0.804 0.804 2.990) 3.199 ======================= Grid point 70 (51/120) ======================= q-point: (-0.33 0.27 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 5.98e-04 4.63e-04 Number of triplets: 904 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.969 ( 4.211 -4.211 1.674) 6.186 2.620 ( 2.018 -2.018 5.162) 5.898 4.781 ( 11.520 -11.520 -2.283) 16.451 6.027 ( -6.399 6.399 -1.722) 9.212 6.358 ( 0.907 -0.907 -0.221) 1.302 6.865 ( -0.171 0.171 2.030) 2.044 ======================= Grid point 71 (52/120) ======================= q-point: (-0.27 0.27 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 5.98e-04 4.63e-04 Number of triplets: 512 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.863 ( 5.522 -5.522 0.000) 7.810 2.599 ( 3.002 -3.002 0.000) 4.245 4.447 ( 14.468 -14.468 0.000) 20.461 6.180 ( -6.794 6.794 0.000) 9.608 6.341 ( 0.350 -0.350 0.000) 0.495 6.876 ( 0.285 -0.285 0.000) 0.404 ======================= Grid point 80 (53/120) ======================= q-point: ( 0.33 0.33 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 5.98e-04 4.63e-04 Number of triplets: 288 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.964 ( 0.000 -0.000 3.562) 3.562 1.964 ( 0.000 -0.000 3.562) 3.562 4.400 ( 0.000 -0.000 30.072) 30.072 6.400 ( 0.000 -0.000 1.982) 1.982 6.400 ( 0.000 -0.000 1.982) 1.982 6.869 ( -0.000 0.000 -11.275) 11.275 ======================= Grid point 81 (54/120) ======================= q-point: ( 0.40 0.33 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 5.98e-04 4.63e-04 Number of triplets: 904 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.001 ( -0.427 0.427 2.099) 2.184 2.071 ( -5.973 5.973 1.992) 8.679 4.724 ( 1.546 -1.546 27.481) 27.568 6.423 ( 0.021 -0.021 1.790) 1.790 6.424 ( 0.186 -0.186 0.572) 0.629 6.712 ( 0.899 -0.899 -11.461) 11.531 ======================= Grid point 82 (55/120) ======================= q-point: ( 0.47 0.33 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 5.98e-04 4.63e-04 Number of triplets: 904 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.037 ( -0.755 0.755 1.637) 1.954 2.268 ( -8.272 8.272 1.403) 11.783 4.976 ( 2.674 -2.674 23.783) 24.081 6.316 ( 4.828 -4.828 -9.487) 11.689 6.438 ( 0.336 -0.336 1.257) 1.344 6.648 ( -2.982 2.982 -2.641) 4.975 ======================= Grid point 83 (56/120) ======================= q-point: ( 0.53 0.33 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 5.98e-04 4.63e-04 Number of triplets: 904 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.072 ( -0.443 0.443 1.577) 1.697 2.468 ( -6.736 6.736 1.609) 9.660 5.160 ( 3.397 -3.397 18.960) 19.559 6.049 ( 4.943 -4.943 -13.206) 14.942 6.435 ( 0.829 -0.829 0.614) 1.323 6.724 ( -3.409 3.409 0.762) 4.881 ======================= Grid point 84 (57/120) ======================= q-point: ( 0.60 0.33 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 5.98e-04 4.63e-04 Number of triplets: 904 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.087 ( 0.709 -0.709 1.155) 1.530 2.610 ( -3.418 3.418 1.696) 5.123 5.222 ( 7.103 -7.103 9.542) 13.855 5.841 ( -0.094 0.094 -8.540) 8.541 6.414 ( 1.237 -1.237 0.132) 1.754 6.807 ( -2.508 2.508 1.075) 3.707 ======================= Grid point 85 (58/120) ======================= q-point: (-0.33 0.33 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 5.98e-04 4.63e-04 Number of triplets: 512 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.058 ( 2.444 -2.444 0.000) 3.456 2.666 ( -0.410 0.410 0.000) 0.580 5.045 ( 10.915 -10.915 0.000) 15.437 5.871 ( -5.212 5.212 0.000) 7.371 6.384 ( 1.292 -1.292 0.000) 1.827 6.860 ( -1.299 1.299 0.000) 1.837 ======================= Grid point 96 (59/120) ======================= q-point: ( 0.40 0.40 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 5.98e-04 4.63e-04 Number of triplets: 288 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.010 ( 0.000 -0.000 0.726) 0.726 2.010 ( 0.000 -0.000 0.726) 0.726 5.067 ( 0.000 -0.000 26.276) 26.276 6.444 ( 0.000 -0.000 1.629) 1.629 6.444 ( 0.000 -0.000 1.629) 1.629 6.560 ( -0.000 0.000 -14.832) 14.832 ======================= Grid point 97 (60/120) ======================= q-point: ( 0.47 0.40 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 5.98e-04 4.63e-04 Number of triplets: 904 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.026 ( -0.892 0.892 0.333) 1.304 2.093 ( -6.222 6.222 0.194) 8.801 5.331 ( 2.768 -2.768 23.607) 23.929 6.300 ( 4.640 -4.640 -13.426) 14.943 6.459 ( 0.209 -0.209 1.118) 1.156 6.531 ( -4.122 4.122 -1.506) 6.020 ======================= Grid point 98 (61/120) ======================= q-point: ( 0.53 0.40 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 5.98e-04 4.63e-04 Number of triplets: 904 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.059 ( -1.384 1.384 0.361) 1.991 2.282 ( -8.914 8.914 0.149) 12.608 5.494 ( 4.879 -4.879 18.919) 20.138 6.006 ( 5.285 -5.285 -14.862) 16.636 6.459 ( 0.590 -0.590 0.483) 0.964 6.630 ( -4.611 4.611 0.031) 6.522 ======================= Grid point 99 (62/120) ======================= q-point: (-0.40 -0.60 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 5.98e-04 4.63e-04 Number of triplets: 512 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.090 ( -0.841 0.841 0.000) 1.189 2.485 ( -7.497 7.497 0.000) 10.603 5.486 ( 7.562 -7.562 0.000) 10.694 5.791 ( 2.348 -2.348 0.000) 3.320 6.443 ( 1.005 -1.005 0.000) 1.421 6.735 ( -3.977 3.977 0.000) 5.625 ======================= Grid point 113 (63/120) ======================= q-point: ( 0.47 0.47 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 5.98e-04 4.63e-04 Number of triplets: 288 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.015 ( -0.000 0.000 -0.046) 0.046 2.015 ( -0.000 0.000 -0.046) 0.046 5.635 ( 0.000 -0.000 20.927) 20.927 6.174 ( -0.000 0.000 -17.089) 17.089 6.472 ( 0.000 -0.000 0.626) 0.626 6.472 ( 0.000 -0.000 0.626) 0.626 ======================= Grid point 114 (64/120) ======================= q-point: (-0.47 -0.53 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 5.98e-04 4.63e-04 Number of triplets: 512 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.028 ( -1.100 1.100 0.000) 1.556 2.093 ( -6.295 6.295 0.000) 8.903 5.758 ( 3.749 -3.749 0.000) 5.301 5.981 ( 3.468 -3.468 0.000) 4.904 6.472 ( 0.281 -0.281 0.000) 0.397 6.525 ( -3.760 3.760 0.000) 5.317 ======================= Grid point 262 (65/120) ======================= q-point: ( 0.20 0.13 0.07) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 5.98e-04 4.63e-04 Number of triplets: 904 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.086 ( 0.000 -0.941 19.690) 19.713 1.366 ( 0.000 16.028 17.320) 23.598 2.170 ( 0.000 18.326 32.191) 37.042 6.338 ( 0.000 1.463 0.551) 1.563 6.344 ( 0.000 1.505 -0.095) 1.508 7.270 ( -0.000 -5.234 -3.327) 6.202 ======================= Grid point 263 (66/120) ======================= q-point: ( 0.27 0.13 0.07) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 5.98e-04 4.63e-04 Number of triplets: 1688 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.314 ( -3.172 -0.976 16.276) 16.611 1.682 ( 9.043 14.527 14.962) 22.731 2.822 ( -12.895 18.232 26.481) 34.640 6.352 ( 0.069 1.100 -0.166) 1.115 6.377 ( -0.231 1.724 1.245) 2.140 7.143 ( 1.671 -6.231 -4.591) 7.918 ======================= Grid point 264 (67/120) ======================= q-point: ( 0.33 0.13 0.07) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 5.98e-04 4.63e-04 Number of triplets: 1688 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.506 ( -2.286 -1.917 13.169) 13.503 1.862 ( 13.075 10.641 12.914) 21.236 3.496 ( -17.212 17.460 20.647) 32.054 6.361 ( -0.514 0.156 0.001) 0.537 6.406 ( 0.828 0.871 1.138) 1.655 6.985 ( 2.707 -5.642 -5.341) 8.227 ======================= Grid point 265 (68/120) ======================= q-point: ( 0.40 0.13 0.07) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 5.98e-04 4.63e-04 Number of triplets: 1688 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.633 ( 0.140 -2.447 10.707) 10.984 1.941 ( 14.459 6.527 11.247) 19.446 4.115 ( -17.432 15.699 15.384) 28.053 6.368 ( -0.821 -0.624 0.339) 1.085 6.398 ( 0.913 -1.175 -0.561) 1.590 6.827 ( 4.295 -3.827 -4.575) 7.350 ======================= Grid point 266 (69/120) ======================= q-point: ( 0.47 0.13 0.07) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 5.98e-04 4.63e-04 Number of triplets: 1688 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.703 ( 2.744 -2.083 8.814) 9.463 1.955 ( 14.297 3.230 10.709) 18.153 4.626 ( -14.959 12.212 9.623) 21.576 6.339 ( -0.374 -3.287 -3.788) 5.029 6.376 ( -0.717 -0.840 0.599) 1.256 6.695 ( 6.149 -1.570 -1.397) 6.498 ======================= Grid point 267 (70/120) ======================= q-point: ( 0.53 0.13 0.07) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 5.98e-04 4.63e-04 Number of triplets: 1688 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.733 ( 5.031 -0.830 7.040) 8.692 1.946 ( 13.091 0.940 11.526) 17.467 4.947 ( -8.675 5.143 1.413) 10.184 6.260 ( -2.290 -2.277 -4.957) 5.916 6.381 ( -0.239 -0.358 0.394) 0.583 6.621 ( 5.699 -0.241 2.766) 6.340 ======================= Grid point 278 (71/120) ======================= q-point: ( 0.27 0.20 0.07) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 5.98e-04 4.63e-04 Number of triplets: 904 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.518 ( 0.000 -2.379 16.054) 16.229 1.724 ( 0.000 12.844 12.571) 17.972 2.935 ( 0.000 9.828 32.177) 33.645 6.341 ( 0.000 0.838 0.289) 0.886 6.361 ( 0.000 2.408 1.068) 2.635 7.174 ( -0.000 -5.816 -4.986) 7.661 ======================= Grid point 279 (72/120) ======================= q-point: ( 0.33 0.20 0.07) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 5.98e-04 4.63e-04 Number of triplets: 1688 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.678 ( -1.096 -2.186 13.645) 13.863 1.979 ( 4.210 11.574 10.037) 15.888 3.452 ( -7.290 10.739 26.626) 29.621 6.355 ( -0.464 0.303 0.550) 0.781 6.405 ( -0.069 2.076 1.054) 2.330 7.021 ( 2.062 -6.309 -5.781) 8.802 ======================= Grid point 280 (73/120) ======================= q-point: ( 0.40 0.20 0.07) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 5.98e-04 4.63e-04 Number of triplets: 1688 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.802 ( 0.932 -1.824 10.935) 11.125 2.136 ( 7.299 6.530 10.120) 14.083 3.975 ( -11.280 11.741 19.963) 25.760 6.370 ( -0.834 -0.446 0.657) 1.152 6.417 ( 0.694 -0.874 -0.267) 1.147 6.859 ( 3.181 -3.908 -5.191) 7.234 ======================= Grid point 281 (74/120) ======================= q-point: ( 0.47 0.20 0.07) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 5.98e-04 4.63e-04 Number of triplets: 1688 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.873 ( 3.610 -1.193 8.706) 9.500 2.210 ( 8.941 1.454 11.235) 14.432 4.451 ( -11.863 11.183 13.353) 21.074 6.337 ( 0.146 -4.629 -4.489) 6.450 6.391 ( 0.048 -0.749 0.959) 1.218 6.750 ( 3.855 -0.499 -1.630) 4.215 ======================= Grid point 282 (75/120) ======================= q-point: ( 0.53 0.20 0.07) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 5.98e-04 4.63e-04 Number of triplets: 1688 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.899 ( 5.977 -0.580 7.168) 9.351 2.238 ( 9.241 -1.741 12.481) 15.627 4.805 ( -8.388 7.248 5.969) 12.590 6.207 ( -0.883 -4.225 -7.079) 8.291 6.393 ( 0.526 -0.293 0.617) 0.863 6.711 ( 3.549 0.104 2.410) 4.291 ======================= Grid point 283 (76/120) ======================= q-point: (-0.40 0.20 0.07) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 5.98e-04 4.63e-04 Number of triplets: 1688 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.889 ( 7.903 -0.116 5.885) 9.855 2.256 ( 8.449 -3.186 13.510) 16.249 4.913 ( -0.026 -1.361 -3.473) 3.730 6.140 ( -4.321 1.048 -4.873) 6.596 6.385 ( 1.219 0.257 -0.094) 1.250 6.719 ( 2.089 -0.515 4.903) 5.354 ======================= Grid point 284 (77/120) ======================= q-point: (-0.33 0.20 0.07) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 5.98e-04 4.63e-04 Number of triplets: 1688 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.847 ( 9.529 0.164 4.289) 10.451 2.283 ( 7.282 -4.353 13.987) 16.359 4.702 ( 8.623 -9.348 -10.812) 16.692 6.211 ( -6.205 5.299 -1.713) 8.338 6.371 ( 1.380 0.744 -0.537) 1.657 6.759 ( 0.238 -0.837 5.303) 5.374 ======================= Grid point 285 (78/120) ======================= q-point: (-0.27 0.20 0.07) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 5.98e-04 4.63e-04 Number of triplets: 1688 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.767 ( 11.062 0.193 2.242) 11.288 2.299 ( 6.723 -6.702 13.066) 16.150 4.280 ( 14.822 -13.301 -12.836) 23.693 6.331 ( -4.261 4.528 -0.333) 6.226 6.362 ( 0.662 1.522 -0.385) 1.703 6.816 ( -1.659 0.078 3.701) 4.056 ======================= Grid point 286 (79/120) ======================= q-point: (-0.20 0.20 0.07) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 5.98e-04 4.63e-04 Number of triplets: 1688 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.642 ( 12.682 -0.043 0.343) 12.687 2.251 ( 7.468 -10.438 9.033) 15.694 3.765 ( 20.098 -15.022 -9.706) 26.904 6.353 ( 0.003 0.459 -0.369) 0.589 6.417 ( -1.089 1.741 0.504) 2.115 6.897 ( -3.740 3.352 1.493) 5.239 ======================= Grid point 287 (80/120) ======================= q-point: (-0.13 0.20 0.07) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 5.98e-04 4.63e-04 Number of triplets: 904 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.480 ( 14.442 -0.190 -0.000) 14.443 2.062 ( 10.066 -14.027 0.000) 17.265 3.251 ( 24.534 -16.129 -0.000) 29.362 6.355 ( -0.337 -0.173 0.000) 0.379 6.417 ( 1.025 -1.668 0.000) 1.958 7.017 ( -4.857 6.346 -0.000) 7.991 ======================= Grid point 294 (81/120) ======================= q-point: ( 0.33 0.27 0.07) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 5.98e-04 4.63e-04 Number of triplets: 904 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.830 ( 0.000 0.125 10.248) 10.249 1.956 ( 0.000 10.107 7.168) 12.391 3.681 ( 0.000 3.399 30.679) 30.867 6.360 ( 0.000 0.173 1.292) 1.303 6.390 ( 0.000 2.358 1.389) 2.737 7.028 ( -0.000 -5.211 -7.403) 9.053 ======================= Grid point 295 (82/120) ======================= q-point: ( 0.40 0.27 0.07) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 5.98e-04 4.63e-04 Number of triplets: 1688 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.937 ( 2.001 1.252 8.031) 8.371 2.163 ( -1.926 9.228 5.747) 11.041 4.077 ( -2.816 3.757 25.980) 26.401 6.377 ( -0.541 -0.478 1.070) 1.290 6.424 ( 0.171 0.660 0.531) 0.864 6.866 ( 1.827 -4.252 -7.215) 8.572 ======================= Grid point 296 (83/120) ======================= q-point: ( 0.47 0.27 0.07) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 5.98e-04 4.63e-04 Number of triplets: 1688 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.003 ( 4.000 1.931 6.096) 7.543 2.338 ( -0.406 4.939 6.830) 8.438 4.447 ( -4.902 4.867 19.990) 21.150 6.344 ( 0.238 -5.175 -4.577) 6.913 6.415 ( 0.916 -0.352 1.006) 1.406 6.756 ( 1.549 0.328 -3.006) 3.398 ======================= Grid point 297 (84/120) ======================= q-point: ( 0.53 0.27 0.07) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 5.98e-04 4.63e-04 Number of triplets: 1688 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.036 ( 5.568 1.868 5.195) 7.841 2.447 ( 2.381 0.667 8.282) 8.643 4.763 ( -4.616 4.429 13.314) 14.771 6.172 ( 0.565 -6.400 -9.125) 11.160 6.415 ( 1.334 -0.005 0.900) 1.609 6.751 ( 0.796 1.462 1.345) 2.140 ======================= Grid point 298 (85/120) ======================= q-point: ( 0.60 0.27 0.07) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 5.98e-04 4.63e-04 Number of triplets: 1688 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.037 ( 7.176 1.335 4.538) 8.595 2.503 ( 3.947 -1.955 9.178) 10.181 4.930 ( 0.704 -0.723 4.856) 4.960 6.024 ( -2.880 -1.580 -7.847) 8.507 6.402 ( 2.026 0.201 0.215) 2.047 6.785 ( 0.272 0.358 3.289) 3.320 ======================= Grid point 299 (86/120) ======================= q-point: (-0.33 0.27 0.07) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 5.98e-04 4.63e-04 Number of triplets: 1688 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.002 ( 8.850 0.608 3.397) 9.499 2.533 ( 3.690 -3.312 8.949) 10.231 4.820 ( 8.793 -8.322 -3.601) 12.631 6.043 ( -6.907 4.776 -3.044) 8.932 6.380 ( 2.251 0.525 -0.222) 2.322 6.824 ( -0.288 -0.771 3.422) 3.519 ======================= Grid point 300 (87/120) ======================= q-point: (-0.27 0.27 0.07) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 5.98e-04 4.63e-04 Number of triplets: 1688 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.921 ( 10.452 -0.041 1.685) 10.587 2.542 ( 2.779 -4.963 6.445) 8.596 4.495 ( 14.446 -12.205 -5.338) 19.650 6.183 ( -7.044 6.907 -0.604) 9.884 6.360 ( 1.833 0.879 -0.257) 2.048 6.850 ( -0.736 -1.411 2.033) 2.582 ======================= Grid point 301 (88/120) ======================= q-point: (-0.20 0.27 0.07) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 5.98e-04 4.63e-04 Number of triplets: 904 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.795 ( 11.801 -0.391 -0.000) 11.808 2.476 ( 3.445 -7.768 0.000) 8.498 4.107 ( 18.271 -13.715 -0.000) 22.846 6.326 ( -4.124 4.313 -0.000) 5.967 6.358 ( 0.192 2.378 -0.000) 2.386 6.861 ( -1.554 -0.428 0.000) 1.612 ======================= Grid point 310 (89/120) ======================= q-point: ( 0.40 0.33 0.07) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 5.98e-04 4.63e-04 Number of triplets: 904 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.004 ( 0.000 2.898 4.590) 5.428 2.075 ( 0.000 8.644 3.276) 9.244 4.380 ( 0.000 -1.073 28.251) 28.272 6.394 ( 0.000 -0.642 1.275) 1.428 6.424 ( 0.000 1.371 1.426) 1.978 6.822 ( -0.000 -3.251 -9.826) 10.349 ======================= Grid point 311 (90/120) ======================= q-point: ( 0.47 0.33 0.07) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 5.98e-04 4.63e-04 Number of triplets: 1688 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.065 ( 3.533 4.201 3.240) 6.374 2.262 ( -5.502 9.233 2.783) 11.103 4.675 ( -0.018 -1.732 24.428) 24.489 6.355 ( 0.276 -5.431 -4.708) 7.193 6.441 ( 1.105 0.383 1.263) 1.722 6.706 ( -0.141 1.274 -5.223) 5.378 ======================= Grid point 312 (91/120) ======================= q-point: ( 0.53 0.33 0.07) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 5.98e-04 4.63e-04 Number of triplets: 1688 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.105 ( 4.417 4.316 2.869) 6.809 2.456 ( -4.250 6.872 3.218) 8.697 4.918 ( -0.048 -1.544 19.590) 19.651 6.153 ( 1.628 -8.098 -11.123) 13.854 6.444 ( 1.824 0.389 1.075) 2.153 6.726 ( -1.587 3.270 0.074) 3.636 ======================= Grid point 313 (92/120) ======================= q-point: ( 0.60 0.33 0.07) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 5.98e-04 4.63e-04 Number of triplets: 1688 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.126 ( 5.630 3.606 2.565) 7.161 2.590 ( -1.230 3.189 3.774) 5.092 5.078 ( 2.536 -3.428 12.745) 13.439 5.926 ( -0.999 -4.570 -10.926) 11.886 6.431 ( 2.486 0.281 0.454) 2.542 6.791 ( -1.735 2.079 1.600) 3.146 ======================= Grid point 314 (93/120) ======================= q-point: (-0.33 0.33 0.07) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 5.98e-04 4.63e-04 Number of triplets: 1688 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.111 ( 7.285 2.290 1.608) 7.804 2.652 ( 0.809 -0.021 3.210) 3.310 5.026 ( 9.019 -9.124 2.632) 13.097 5.872 ( -6.665 2.906 -3.978) 8.288 6.405 ( 2.834 0.326 0.041) 2.853 6.844 ( -1.458 0.498 1.416) 2.093 ======================= Grid point 315 (94/120) ======================= q-point: (-0.27 0.33 0.07) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 5.98e-04 4.63e-04 Number of triplets: 904 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.043 ( 9.021 0.874 -0.000) 9.063 2.644 ( 1.437 -2.547 0.000) 2.924 4.773 ( 12.799 -11.627 -0.000) 17.292 6.006 ( -8.122 6.436 0.000) 10.363 6.377 ( 2.598 0.567 -0.000) 2.659 6.866 ( -1.036 -0.852 0.000) 1.342 ======================= Grid point 326 (95/120) ======================= q-point: ( 0.47 0.40 0.07) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 5.98e-04 4.63e-04 Number of triplets: 904 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.066 ( 0.000 4.362 1.216) 4.528 2.124 ( 0.000 8.869 0.959) 8.921 5.013 ( 0.000 -4.004 25.104) 25.421 6.363 ( -0.000 -6.282 -6.444) 8.999 6.459 ( 0.000 0.831 1.449) 1.671 6.605 ( -0.000 3.384 -6.218) 7.079 ======================= Grid point 327 (96/120) ======================= q-point: ( 0.53 0.40 0.07) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 5.98e-04 4.63e-04 Number of triplets: 1688 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.113 ( 3.399 5.743 1.116) 6.766 2.301 ( -6.377 10.454 0.683) 12.265 5.224 ( 1.577 -5.443 21.678) 22.407 6.131 ( 1.721 -8.854 -13.389) 16.144 6.471 ( 1.733 0.748 0.987) 2.130 6.645 ( -2.626 5.051 -0.643) 5.729 ======================= Grid point 328 (97/120) ======================= q-point: ( 0.60 0.40 0.07) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 5.98e-04 4.63e-04 Number of triplets: 1688 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.149 ( 4.223 5.591 0.922) 7.067 2.500 ( -5.527 8.679 0.754) 10.317 5.353 ( 3.799 -6.527 15.796) 17.508 5.849 ( 0.472 -7.025 -13.074) 14.849 6.461 ( 2.479 0.524 0.395) 2.564 6.736 ( -3.177 3.998 0.405) 5.123 ======================= Grid point 329 (98/120) ======================= q-point: (-0.33 0.40 0.07) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 5.98e-04 4.63e-04 Number of triplets: 904 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.157 ( 5.571 4.243 -0.000) 7.003 2.633 ( -2.348 4.544 -0.000) 5.114 5.276 ( 8.500 -9.772 0.000) 12.951 5.750 ( -5.096 -0.490 0.000) 5.119 6.436 ( 2.883 0.323 -0.000) 2.901 6.812 ( -2.568 2.276 0.000) 3.432 ======================= Grid point 342 (99/120) ======================= q-point: ( 0.53 0.47 0.07) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 5.98e-04 4.63e-04 Number of triplets: 904 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.081 ( 0.000 5.227 0.266) 5.234 2.131 ( -0.000 9.196 -0.051) 9.197 5.557 ( -0.000 -5.893 19.977) 20.828 6.071 ( 0.000 -7.606 -15.481) 17.249 6.484 ( 0.000 0.816 0.594) 1.009 6.552 ( -0.000 5.516 -0.239) 5.521 ======================= Grid point 343 (100/120) ======================= q-point: (-0.40 -0.53 0.07) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 5.98e-04 4.63e-04 Number of triplets: 904 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.126 ( 3.395 6.418 -0.000) 7.261 2.306 ( -6.655 10.906 -0.000) 12.776 5.618 ( 3.134 -7.244 0.000) 7.892 5.832 ( 0.840 -8.387 0.000) 8.429 6.483 ( 1.979 0.795 -0.000) 2.133 6.641 ( -3.221 5.381 -0.000) 6.272 ======================= Grid point 523 (101/120) ======================= q-point: ( 0.40 0.27 0.13) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 5.98e-04 4.63e-04 Number of triplets: 904 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.816 ( 0.000 -1.291 13.087) 13.150 2.235 ( 0.000 12.017 4.874) 12.968 3.829 ( 0.000 9.241 24.142) 25.850 6.359 ( 0.000 -0.363 0.621) 0.719 6.426 ( -0.000 -0.529 -0.270) 0.593 6.899 ( -0.000 -4.268 -5.236) 6.755 ======================= Grid point 524 (102/120) ======================= q-point: ( 0.47 0.27 0.13) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 5.98e-04 4.63e-04 Number of triplets: 1688 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.941 ( 1.689 -0.920 11.540) 11.700 2.380 ( 4.325 8.476 4.018) 10.330 4.232 ( -5.411 9.317 19.372) 22.167 6.333 ( -0.198 -4.489 -3.739) 5.845 6.393 ( 0.086 -2.073 0.946) 2.280 6.818 ( 1.591 0.428 -2.897) 3.332 ======================= Grid point 525 (103/120) ======================= q-point: ( 0.53 0.27 0.13) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 5.98e-04 4.63e-04 Number of triplets: 1688 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.024 ( 4.061 -0.468 9.645) 10.475 2.442 ( 7.087 4.165 5.738) 10.025 4.612 ( -6.845 8.566 13.457) 17.359 6.187 ( -0.658 -7.076 -7.697) 10.476 6.400 ( 0.086 -0.901 2.112) 2.297 6.790 ( 2.687 1.875 -0.541) 3.321 ======================= Grid point 526 (104/120) ======================= q-point: ( 0.60 0.27 0.13) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 5.98e-04 4.63e-04 Number of triplets: 1688 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.063 ( 6.162 -0.113 7.921) 10.036 2.459 ( 8.122 1.114 7.534) 11.134 4.873 ( -2.691 4.057 6.079) 7.788 6.046 ( -3.413 -3.550 -7.529) 8.996 6.410 ( 0.783 -0.349 1.667) 1.875 6.779 ( 2.664 0.809 1.384) 3.109 ======================= Grid point 539 (105/120) ======================= q-point: ( 0.47 0.33 0.13) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 5.98e-04 4.63e-04 Number of triplets: 904 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.067 ( 0.000 1.790 7.771) 7.975 2.318 ( 0.000 10.590 2.718) 10.934 4.389 ( 0.000 2.634 23.118) 23.267 6.343 ( -0.000 -4.673 -3.589) 5.892 6.427 ( 0.000 -1.034 1.330) 1.685 6.777 ( -0.000 0.440 -4.602) 4.623 ======================= Grid point 540 (106/120) ======================= q-point: ( 0.53 0.33 0.13) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 5.98e-04 4.63e-04 Number of triplets: 1688 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.155 ( 3.446 2.488 6.336) 7.629 2.468 ( -0.178 7.582 3.642) 8.413 4.682 ( -1.883 2.918 18.671) 18.991 6.179 ( 0.070 -8.594 -9.065) 12.492 6.439 ( 0.564 -0.509 2.250) 2.375 6.766 ( 0.416 3.123 -1.334) 3.421 ======================= Grid point 541 (107/120) ======================= q-point: ( 0.60 0.33 0.13) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 5.98e-04 4.63e-04 Number of triplets: 1688 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.199 ( 5.736 2.723 5.263) 8.247 2.574 ( 1.969 3.193 5.075) 6.311 4.924 ( -0.780 2.026 12.879) 13.061 5.969 ( -1.644 -6.616 -10.511) 12.528 6.448 ( 1.518 -0.084 1.714) 2.291 6.791 ( 0.252 2.056 0.561) 2.146 ======================= Grid point 542 (108/120) ======================= q-point: (-0.33 0.33 0.13) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 5.98e-04 4.63e-04 Number of triplets: 1688 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.205 ( 7.606 2.179 4.043) 8.885 2.618 ( 3.433 -0.560 5.242) 6.291 4.996 ( 6.082 -3.545 4.195) 8.195 5.875 ( -6.944 0.860 -6.230) 9.368 6.441 ( 2.501 0.436 0.847) 2.676 6.816 ( -0.244 0.008 1.450) 1.471 ======================= Grid point 543 (109/120) ======================= q-point: (-0.27 0.33 0.13) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 5.98e-04 4.63e-04 Number of triplets: 1688 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.165 ( 9.273 1.486 2.223) 9.651 2.606 ( 3.035 -3.905 3.517) 6.068 4.816 ( 12.739 -7.936 -1.550) 15.089 5.988 ( -9.440 6.838 -1.292) 11.728 6.421 ( 2.977 0.875 0.199) 3.110 6.828 ( -0.886 -1.804 1.197) 2.339 ======================= Grid point 544 (110/120) ======================= q-point: (-0.20 0.33 0.13) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 5.98e-04 4.63e-04 Number of triplets: 904 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.074 ( 10.760 1.060 -0.000) 10.812 2.533 ( 2.134 -7.053 0.000) 7.369 4.524 ( 16.933 -8.656 -0.000) 19.017 6.179 ( -7.913 7.964 -0.000) 11.227 6.400 ( 2.666 1.160 -0.000) 2.907 6.823 ( -1.542 -2.484 0.000) 2.924 ======================= Grid point 555 (111/120) ======================= q-point: ( 0.53 0.40 0.13) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 5.98e-04 4.63e-04 Number of triplets: 904 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.187 ( 0.000 5.115 2.958) 5.909 2.375 ( -0.000 11.101 1.953) 11.272 4.919 ( -0.000 -2.973 21.557) 21.761 6.171 ( 0.000 -9.413 -10.779) 14.311 6.471 ( 0.000 0.147 1.822) 1.828 6.703 ( -0.000 4.438 -1.586) 4.713 ======================= Grid point 556 (112/120) ======================= q-point: ( 0.60 0.40 0.13) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 5.98e-04 4.63e-04 Number of triplets: 1688 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.256 ( 4.152 5.446 2.689) 7.357 2.541 ( -2.185 8.872 2.137) 9.384 5.114 ( 0.652 -3.078 17.625) 17.904 5.911 ( -0.285 -8.980 -13.189) 15.958 6.484 ( 1.495 0.284 1.367) 2.045 6.753 ( -1.100 3.792 -0.010) 3.948 ======================= Grid point 557 (113/120) ======================= q-point: ( 0.67 0.40 0.13) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 5.98e-04 4.63e-04 Number of triplets: 1688 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.282 ( 6.311 4.664 1.752) 8.041 2.660 ( -0.110 4.296 1.906) 4.701 5.203 ( 5.807 -5.759 9.265) 12.359 5.722 ( -5.593 -2.789 -8.712) 10.722 6.475 ( 2.664 0.541 0.587) 2.781 6.806 ( -1.519 1.754 0.465) 2.367 ======================= Grid point 558 (114/120) ======================= q-point: (-0.27 0.40 0.13) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 5.98e-04 4.63e-04 Number of triplets: 904 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.254 ( 8.022 3.079 -0.000) 8.592 2.683 ( 1.871 -0.570 -0.000) 1.956 5.052 ( 10.890 -8.450 -0.000) 13.784 5.792 ( -9.821 4.315 0.000) 10.727 6.451 ( 3.202 0.747 -0.000) 3.288 6.835 ( -1.361 -0.356 0.000) 1.407 ======================= Grid point 571 (115/120) ======================= q-point: ( 0.60 0.47 0.13) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 5.98e-04 4.63e-04 Number of triplets: 904 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.232 ( -0.000 6.787 1.014) 6.863 2.401 ( 0.000 12.392 0.362) 12.398 5.398 ( -0.000 -6.631 18.267) 19.433 5.856 ( 0.000 -9.840 -14.923) 17.875 6.502 ( 0.000 0.581 0.688) 0.901 6.687 ( -0.000 5.310 -0.119) 5.311 ======================= Grid point 572 (116/120) ======================= q-point: (-0.33 -0.53 0.13) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 5.98e-04 4.63e-04 Number of triplets: 904 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.289 ( 4.341 6.397 -0.000) 7.731 2.565 ( -2.686 9.905 -0.000) 10.262 5.442 ( 5.186 -7.260 0.000) 8.922 5.634 ( -4.170 -7.001 0.000) 8.149 6.500 ( 1.914 0.582 -0.000) 2.000 6.755 ( -1.714 3.823 -0.000) 4.189 ======================= Grid point 785 (117/120) ======================= q-point: ( 0.60 0.40 0.20) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 5.98e-04 4.63e-04 Number of triplets: 904 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.274 ( -0.000 1.619 5.986) 6.201 2.596 ( -0.000 6.817 3.093) 7.486 4.912 ( -0.000 2.844 15.920) 16.172 5.949 ( 0.000 -8.588 -11.489) 14.344 6.466 ( 0.000 -0.493 2.593) 2.640 6.795 ( -0.000 2.986 -0.781) 3.087 ======================= Grid point 786 (118/120) ======================= q-point: ( 0.67 0.40 0.20) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 5.98e-04 4.63e-04 Number of triplets: 1688 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.334 ( 2.892 0.627 4.856) 5.687 2.683 ( 1.627 2.620 2.993) 4.297 5.102 ( 2.573 2.208 11.440) 11.931 5.743 ( -3.409 -4.518 -10.892) 12.275 6.484 ( 1.008 -0.211 2.057) 2.301 6.813 ( -0.023 1.177 -0.350) 1.228 ======================= Grid point 801 (119/120) ======================= q-point: ( 0.67 0.47 0.20) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 5.98e-04 4.63e-04 Number of triplets: 904 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.366 ( -0.000 3.826 1.961) 4.299 2.655 ( 0.000 7.710 1.390) 7.834 5.280 ( -0.000 -2.610 15.048) 15.273 5.644 ( 0.000 -7.143 -13.852) 15.585 6.511 ( 0.000 0.164 0.998) 1.011 6.785 ( -0.000 2.727 -0.109) 2.730 ======================= Grid point 802 (120/120) ======================= q-point: (-0.27 0.47 0.20) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 5.98e-04 4.63e-04 Number of triplets: 904 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.392 ( 3.176 1.812 -0.000) 3.657 2.722 ( 1.044 2.337 -0.000) 2.559 5.298 ( 10.021 -4.073 -0.000) 10.817 5.551 ( -10.213 0.320 0.000) 10.218 6.510 ( 1.457 0.222 -0.000) 1.474 6.810 ( -0.628 0.698 -0.000) 0.939 =================== End of collection of collisions =================== ----------- Thermal conductivity (W/m-k) with tetrahedron method ----------- # T(K) xx yy zz yz xz xy #ipm 0.0 0.000 0.000 0.000 0.000 0.000 0.000 3/20250 10.0 924.233 924.233 924.233 -0.000 0.000 0.000 3/20250 20.0 454.215 454.215 454.215 -0.000 0.000 0.000 3/20250 30.0 350.462 350.462 350.462 -0.000 0.000 0.000 3/20250 40.0 269.795 269.795 269.795 -0.000 0.000 0.000 3/20250 50.0 197.083 197.083 197.083 -0.000 0.000 0.000 3/20250 60.0 146.493 146.493 146.493 -0.000 0.000 0.000 3/20250 70.0 113.775 113.775 113.775 -0.000 0.000 0.000 3/20250 80.0 92.207 92.207 92.207 -0.000 0.000 0.000 3/20250 90.0 77.360 77.360 77.360 -0.000 0.000 0.000 3/20250 100.0 66.671 66.671 66.671 -0.000 0.000 0.000 3/20250 110.0 58.661 58.661 58.661 -0.000 0.000 0.000 3/20250 120.0 52.454 52.454 52.454 -0.000 0.000 0.000 3/20250 130.0 47.505 47.505 47.505 -0.000 0.000 0.000 3/20250 140.0 43.466 43.466 43.466 -0.000 0.000 0.000 3/20250 150.0 40.104 40.104 40.104 -0.000 0.000 0.000 3/20250 160.0 37.259 37.259 37.259 -0.000 0.000 0.000 3/20250 170.0 34.818 34.818 34.818 -0.000 0.000 0.000 3/20250 180.0 32.699 32.699 32.699 -0.000 0.000 0.000 3/20250 190.0 30.839 30.839 30.839 -0.000 0.000 0.000 3/20250 200.0 29.192 29.192 29.192 -0.000 0.000 0.000 3/20250 210.0 27.723 27.723 27.723 -0.000 0.000 0.000 3/20250 220.0 26.403 26.403 26.403 -0.000 0.000 0.000 3/20250 230.0 25.210 25.210 25.210 -0.000 0.000 0.000 3/20250 240.0 24.126 24.126 24.126 -0.000 0.000 0.000 3/20250 250.0 23.136 23.136 23.136 -0.000 0.000 0.000 3/20250 260.0 22.228 22.228 22.228 -0.000 0.000 0.000 3/20250 270.0 21.391 21.391 21.391 -0.000 0.000 0.000 3/20250 280.0 20.618 20.618 20.618 -0.000 0.000 0.000 3/20250 290.0 19.901 19.901 19.901 -0.000 0.000 0.000 3/20250 300.0 19.235 19.235 19.235 -0.000 0.000 0.000 3/20250 310.0 18.613 18.613 18.613 -0.000 0.000 0.000 3/20250 320.0 18.032 18.032 18.032 -0.000 0.000 0.000 3/20250 330.0 17.487 17.487 17.487 -0.000 0.000 0.000 3/20250 340.0 16.975 16.975 16.975 -0.000 0.000 0.000 3/20250 350.0 16.493 16.493 16.493 -0.000 0.000 0.000 3/20250 360.0 16.038 16.038 16.038 -0.000 0.000 0.000 3/20250 370.0 15.609 15.609 15.609 -0.000 0.000 0.000 3/20250 380.0 15.203 15.203 15.203 -0.000 0.000 0.000 3/20250 390.0 14.817 14.817 14.817 -0.000 0.000 0.000 3/20250 400.0 14.452 14.452 14.452 -0.000 0.000 0.000 3/20250 410.0 14.104 14.104 14.104 -0.000 0.000 0.000 3/20250 420.0 13.773 13.773 13.773 -0.000 0.000 0.000 3/20250 430.0 13.458 13.458 13.458 -0.000 0.000 0.000 3/20250 440.0 13.157 13.157 13.157 -0.000 0.000 0.000 3/20250 450.0 12.869 12.869 12.869 -0.000 0.000 0.000 3/20250 460.0 12.594 12.594 12.594 -0.000 0.000 0.000 3/20250 470.0 12.331 12.331 12.331 -0.000 0.000 0.000 3/20250 480.0 12.079 12.079 12.079 -0.000 0.000 0.000 3/20250 490.0 11.836 11.836 11.836 -0.000 0.000 0.000 3/20250 500.0 11.604 11.604 11.604 -0.000 0.000 0.000 3/20250 510.0 11.381 11.381 11.381 -0.000 0.000 0.000 3/20250 520.0 11.166 11.166 11.166 -0.000 0.000 0.000 3/20250 530.0 10.960 10.960 10.960 -0.000 0.000 0.000 3/20250 540.0 10.761 10.761 10.761 -0.000 0.000 0.000 3/20250 550.0 10.569 10.569 10.569 -0.000 0.000 0.000 3/20250 560.0 10.384 10.384 10.384 -0.000 0.000 0.000 3/20250 570.0 10.205 10.205 10.205 -0.000 0.000 0.000 3/20250 580.0 10.033 10.033 10.033 -0.000 0.000 0.000 3/20250 590.0 9.866 9.866 9.866 -0.000 0.000 0.000 3/20250 600.0 9.705 9.705 9.705 -0.000 0.000 0.000 3/20250 610.0 9.549 9.549 9.549 -0.000 0.000 0.000 3/20250 620.0 9.398 9.398 9.398 -0.000 0.000 0.000 3/20250 630.0 9.252 9.252 9.252 -0.000 0.000 0.000 3/20250 640.0 9.111 9.111 9.111 -0.000 0.000 0.000 3/20250 650.0 8.973 8.973 8.973 -0.000 0.000 0.000 3/20250 660.0 8.840 8.840 8.840 -0.000 0.000 0.000 3/20250 670.0 8.711 8.711 8.711 -0.000 0.000 0.000 3/20250 680.0 8.585 8.585 8.585 -0.000 0.000 0.000 3/20250 690.0 8.463 8.463 8.463 -0.000 0.000 0.000 3/20250 700.0 8.345 8.345 8.345 -0.000 0.000 0.000 3/20250 710.0 8.230 8.230 8.230 -0.000 0.000 0.000 3/20250 720.0 8.118 8.118 8.118 -0.000 0.000 0.000 3/20250 730.0 8.009 8.009 8.009 -0.000 0.000 0.000 3/20250 740.0 7.903 7.903 7.903 -0.000 0.000 0.000 3/20250 750.0 7.799 7.799 7.799 -0.000 0.000 0.000 3/20250 760.0 7.699 7.699 7.699 -0.000 0.000 0.000 3/20250 770.0 7.601 7.601 7.601 -0.000 0.000 0.000 3/20250 780.0 7.505 7.505 7.505 -0.000 0.000 0.000 3/20250 790.0 7.412 7.412 7.412 -0.000 0.000 0.000 3/20250 800.0 7.321 7.321 7.321 -0.000 0.000 0.000 3/20250 810.0 7.233 7.233 7.233 -0.000 0.000 0.000 3/20250 820.0 7.146 7.146 7.146 -0.000 0.000 0.000 3/20250 830.0 7.062 7.062 7.062 -0.000 0.000 0.000 3/20250 840.0 6.980 6.980 6.980 -0.000 0.000 0.000 3/20250 850.0 6.899 6.899 6.899 -0.000 0.000 0.000 3/20250 860.0 6.820 6.820 6.820 -0.000 0.000 0.000 3/20250 870.0 6.743 6.743 6.743 -0.000 0.000 0.000 3/20250 880.0 6.668 6.668 6.668 -0.000 0.000 0.000 3/20250 890.0 6.595 6.595 6.595 -0.000 0.000 0.000 3/20250 900.0 6.523 6.523 6.523 -0.000 0.000 0.000 3/20250 910.0 6.453 6.453 6.453 -0.000 0.000 0.000 3/20250 920.0 6.384 6.384 6.384 -0.000 0.000 0.000 3/20250 930.0 6.316 6.316 6.316 -0.000 0.000 0.000 3/20250 940.0 6.250 6.250 6.250 -0.000 0.000 0.000 3/20250 950.0 6.186 6.186 6.186 -0.000 0.000 0.000 3/20250 960.0 6.123 6.123 6.123 -0.000 0.000 0.000 3/20250 970.0 6.061 6.061 6.061 -0.000 0.000 0.000 3/20250 980.0 6.000 6.000 6.000 -0.000 0.000 0.000 3/20250 990.0 5.940 5.940 5.940 -0.000 0.000 0.000 3/20250 1000.0 5.882 5.882 5.882 -0.000 0.000 0.000 3/20250 Thermal conductivity related properties were written into "kappa-m151515.hdf5". Summary of calculation was written in "phono3py.yaml". -------------------------[time 2026-01-07 18:44:56]------------------------- _ ___ _ __ __| | / _ \ '_ \ / _` | | __/ | | | (_| | \___|_| |_|\__,_|