----------------------------- ------- calculate fc2 ------- ----------------------------- _ _ __ | |__ ___ _ __ ___ _ __ _ _ | '_ \| '_ \ / _ \| '_ \ / _ \ | '_ \| | | | | |_) | | | | (_) | | | | (_) || |_) | |_| | | .__/|_| |_|\___/|_| |_|\___(_) .__/ \__, | |_| |_| |___/ 2.47.1 -------------------------[time 2026-01-07 19:12:49]------------------------- 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 3.039673940000000 3.039673940000000 b 3.039673940000000 0.000000000000000 3.039673940000000 c 3.039673940000000 3.039673940000000 0.000000000000000 Atomic positions (fractional): *1 Se 0.75000000000000 0.75000000000000 0.75000000000000 78.960 *2 Cd 0.00000000000000 0.00000000000000 0.00000000000000 112.411 -------------------------------- unit cell --------------------------------- Lattice vectors: a 6.079347880000000 0.000000000000000 0.000000000000000 b 0.000000000000000 6.079347880000000 0.000000000000000 c 0.000000000000000 0.000000000000000 6.079347880000000 Atomic positions (fractional): *1 Se 0.25000000000000 0.25000000000000 0.75000000000000 78.960 > 1 2 Se 0.25000000000000 0.75000000000000 0.25000000000000 78.960 > 1 3 Se 0.75000000000000 0.25000000000000 0.25000000000000 78.960 > 1 4 Se 0.75000000000000 0.75000000000000 0.75000000000000 78.960 > 1 *5 Cd 0.00000000000000 0.00000000000000 0.00000000000000 112.411 > 2 6 Cd 0.00000000000000 0.50000000000000 0.50000000000000 112.411 > 2 7 Cd 0.50000000000000 0.00000000000000 0.50000000000000 112.411 > 2 8 Cd 0.50000000000000 0.50000000000000 0.00000000000000 112.411 > 2 -------------------------------- super cell -------------------------------- Lattice vectors: a 12.158695760000001 0.000000000000000 0.000000000000000 b 0.000000000000000 12.158695760000001 0.000000000000000 c 0.000000000000000 0.000000000000000 12.158695760000001 Atomic positions (fractional): *1 Se 0.12500000000000 0.12500000000000 0.37500000000000 78.960 > 1 2 Se 0.62500000000000 0.12500000000000 0.37500000000000 78.960 > 1 3 Se 0.12500000000000 0.62500000000000 0.37500000000000 78.960 > 1 4 Se 0.62500000000000 0.62500000000000 0.37500000000000 78.960 > 1 5 Se 0.12500000000000 0.12500000000000 0.87500000000000 78.960 > 1 6 Se 0.62500000000000 0.12500000000000 0.87500000000000 78.960 > 1 7 Se 0.12500000000000 0.62500000000000 0.87500000000000 78.960 > 1 8 Se 0.62500000000000 0.62500000000000 0.87500000000000 78.960 > 1 9 Se 0.12500000000000 0.37500000000000 0.12500000000000 78.960 > 1 10 Se 0.62500000000000 0.37500000000000 0.12500000000000 78.960 > 1 11 Se 0.12500000000000 0.87500000000000 0.12500000000000 78.960 > 1 12 Se 0.62500000000000 0.87500000000000 0.12500000000000 78.960 > 1 13 Se 0.12500000000000 0.37500000000000 0.62500000000000 78.960 > 1 14 Se 0.62500000000000 0.37500000000000 0.62500000000000 78.960 > 1 15 Se 0.12500000000000 0.87500000000000 0.62500000000000 78.960 > 1 16 Se 0.62500000000000 0.87500000000000 0.62500000000000 78.960 > 1 17 Se 0.37500000000000 0.12500000000000 0.12500000000000 78.960 > 1 18 Se 0.87500000000000 0.12500000000000 0.12500000000000 78.960 > 1 19 Se 0.37500000000000 0.62500000000000 0.12500000000000 78.960 > 1 20 Se 0.87500000000000 0.62500000000000 0.12500000000000 78.960 > 1 21 Se 0.37500000000000 0.12500000000000 0.62500000000000 78.960 > 1 22 Se 0.87500000000000 0.12500000000000 0.62500000000000 78.960 > 1 23 Se 0.37500000000000 0.62500000000000 0.62500000000000 78.960 > 1 24 Se 0.87500000000000 0.62500000000000 0.62500000000000 78.960 > 1 25 Se 0.37500000000000 0.37500000000000 0.37500000000000 78.960 > 1 26 Se 0.87500000000000 0.37500000000000 0.37500000000000 78.960 > 1 27 Se 0.37500000000000 0.87500000000000 0.37500000000000 78.960 > 1 28 Se 0.87500000000000 0.87500000000000 0.37500000000000 78.960 > 1 29 Se 0.37500000000000 0.37500000000000 0.87500000000000 78.960 > 1 30 Se 0.87500000000000 0.37500000000000 0.87500000000000 78.960 > 1 31 Se 0.37500000000000 0.87500000000000 0.87500000000000 78.960 > 1 32 Se 0.87500000000000 0.87500000000000 0.87500000000000 78.960 > 1 *33 Cd 0.00000000000000 0.00000000000000 0.00000000000000 112.411 > 2 34 Cd 0.50000000000000 0.00000000000000 0.00000000000000 112.411 > 2 35 Cd 0.00000000000000 0.50000000000000 0.00000000000000 112.411 > 2 36 Cd 0.50000000000000 0.50000000000000 0.00000000000000 112.411 > 2 37 Cd 0.00000000000000 0.00000000000000 0.50000000000000 112.411 > 2 38 Cd 0.50000000000000 0.00000000000000 0.50000000000000 112.411 > 2 39 Cd 0.00000000000000 0.50000000000000 0.50000000000000 112.411 > 2 40 Cd 0.50000000000000 0.50000000000000 0.50000000000000 112.411 > 2 41 Cd 0.00000000000000 0.25000000000000 0.25000000000000 112.411 > 2 42 Cd 0.50000000000000 0.25000000000000 0.25000000000000 112.411 > 2 43 Cd 0.00000000000000 0.75000000000000 0.25000000000000 112.411 > 2 44 Cd 0.50000000000000 0.75000000000000 0.25000000000000 112.411 > 2 45 Cd 0.00000000000000 0.25000000000000 0.75000000000000 112.411 > 2 46 Cd 0.50000000000000 0.25000000000000 0.75000000000000 112.411 > 2 47 Cd 0.00000000000000 0.75000000000000 0.75000000000000 112.411 > 2 48 Cd 0.50000000000000 0.75000000000000 0.75000000000000 112.411 > 2 49 Cd 0.25000000000000 0.00000000000000 0.25000000000000 112.411 > 2 50 Cd 0.75000000000000 0.00000000000000 0.25000000000000 112.411 > 2 51 Cd 0.25000000000000 0.50000000000000 0.25000000000000 112.411 > 2 52 Cd 0.75000000000000 0.50000000000000 0.25000000000000 112.411 > 2 53 Cd 0.25000000000000 0.00000000000000 0.75000000000000 112.411 > 2 54 Cd 0.75000000000000 0.00000000000000 0.75000000000000 112.411 > 2 55 Cd 0.25000000000000 0.50000000000000 0.75000000000000 112.411 > 2 56 Cd 0.75000000000000 0.50000000000000 0.75000000000000 112.411 > 2 57 Cd 0.25000000000000 0.25000000000000 0.00000000000000 112.411 > 2 58 Cd 0.75000000000000 0.25000000000000 0.00000000000000 112.411 > 2 59 Cd 0.25000000000000 0.75000000000000 0.00000000000000 112.411 > 2 60 Cd 0.75000000000000 0.75000000000000 0.00000000000000 112.411 > 2 61 Cd 0.25000000000000 0.25000000000000 0.50000000000000 112.411 > 2 62 Cd 0.75000000000000 0.25000000000000 0.50000000000000 112.411 > 2 63 Cd 0.25000000000000 0.75000000000000 0.50000000000000 112.411 > 2 64 Cd 0.75000000000000 0.75000000000000 0.50000000000000 112.411 > 2 ---------------------------------------------------------------------------- NAC parameters were read from "phonopy_mlp_eval_fc2_dataset.yaml.xz". --------------------------- Dielectric constant ---------------------------- 12.2593357 0.0000000 0.0000000 0.0000000 12.2593357 0.0000000 0.0000000 0.0000000 12.2593357 -------------------------- Born effective charges -------------------------- 1 Se -2.3091491 0.0000000 0.0000000 0.0000000 -2.3091491 0.0000000 0.0000000 0.0000000 -2.3091491 2 Cd 2.3091491 0.0000000 0.0000000 0.0000000 2.3091491 0.0000000 0.0000000 0.0000000 2.3091491 ---------------------------------------------------------------------------- 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: 0.009 Solver: Calculate X.T @ X and X.T @ y (disp @ compr @ eigvecs).T @ (disp @ compr @ eigvecs): 0.011 --------------------------------- Symfc end -------------------------------- Max drift of force constants: -0.00000000 (zz) -0.00000000 (zz) Permutation basis: 192/192 Permutation basis: 852/852 Construct permutation basis matrix. Finding block diagonal structure in projector. Using scipy connected_components. Rank of projector: 42 Number of blocks in projector: 42 Finding block diagonal structure in projector. Using scipy connected_components. Number of blocks in projector (Sum rule): 2 --- Eigsh_solver_block: 1 / 2 --- Block_size: 26 Use standard eigh solver. --- Eigsh_solver_block: 2 / 2 --- Block_size: 16 Use standard eigh solver. Tree of FC basis block matrices: - (42, 40), data: False |-- (16, 16), data: True |-- (26, 24), data: True Max drift after symmetrization by symfc projector: -0.00000000 (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 19:12:51]------------------------- _ ___ _ __ __| | / _ \ '_ \ / _` | | __/ | | | (_| | \___|_| |_|\__,_| ---------------------------- ------ calculate fc3 ------- ---------------------------- _ _____ _ __ | |__ ___ _ __ ___|___ / _ __ _ _ | '_ \| '_ \ / _ \| '_ \ / _ \ |_ \| '_ \| | | | | |_) | | | | (_) | | | | (_) |__) | |_) | |_| | | .__/|_| |_|\___/|_| |_|\___/____/| .__/ \__, | |_| |_| |___/ 3.23.0 -------------------------[time 2026-01-07 19:12:51]------------------------- 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 3.039673940000000 3.039673940000000 b 3.039673940000000 0.000000000000000 3.039673940000000 c 3.039673940000000 3.039673940000000 0.000000000000000 Atomic positions (fractional): 1 Se 0.75000000000000 0.75000000000000 0.75000000000000 78.960 2 Cd 0.00000000000000 0.00000000000000 0.00000000000000 112.411 -------------------------------- supercell --------------------------------- Lattice vectors: a 12.158695760000001 0.000000000000000 0.000000000000000 b 0.000000000000000 12.158695760000001 0.000000000000000 c 0.000000000000000 0.000000000000000 12.158695760000001 Atomic positions (fractional): 1 Se 0.12500000000000 0.12500000000000 0.37500000000000 78.960 > 1 2 Se 0.62500000000000 0.12500000000000 0.37500000000000 78.960 > 1 3 Se 0.12500000000000 0.62500000000000 0.37500000000000 78.960 > 1 4 Se 0.62500000000000 0.62500000000000 0.37500000000000 78.960 > 1 5 Se 0.12500000000000 0.12500000000000 0.87500000000000 78.960 > 1 6 Se 0.62500000000000 0.12500000000000 0.87500000000000 78.960 > 1 7 Se 0.12500000000000 0.62500000000000 0.87500000000000 78.960 > 1 8 Se 0.62500000000000 0.62500000000000 0.87500000000000 78.960 > 1 9 Se 0.12500000000000 0.37500000000000 0.12500000000000 78.960 > 1 10 Se 0.62500000000000 0.37500000000000 0.12500000000000 78.960 > 1 11 Se 0.12500000000000 0.87500000000000 0.12500000000000 78.960 > 1 12 Se 0.62500000000000 0.87500000000000 0.12500000000000 78.960 > 1 13 Se 0.12500000000000 0.37500000000000 0.62500000000000 78.960 > 1 14 Se 0.62500000000000 0.37500000000000 0.62500000000000 78.960 > 1 15 Se 0.12500000000000 0.87500000000000 0.62500000000000 78.960 > 1 16 Se 0.62500000000000 0.87500000000000 0.62500000000000 78.960 > 1 17 Se 0.37500000000000 0.12500000000000 0.12500000000000 78.960 > 1 18 Se 0.87500000000000 0.12500000000000 0.12500000000000 78.960 > 1 19 Se 0.37500000000000 0.62500000000000 0.12500000000000 78.960 > 1 20 Se 0.87500000000000 0.62500000000000 0.12500000000000 78.960 > 1 21 Se 0.37500000000000 0.12500000000000 0.62500000000000 78.960 > 1 22 Se 0.87500000000000 0.12500000000000 0.62500000000000 78.960 > 1 23 Se 0.37500000000000 0.62500000000000 0.62500000000000 78.960 > 1 24 Se 0.87500000000000 0.62500000000000 0.62500000000000 78.960 > 1 25 Se 0.37500000000000 0.37500000000000 0.37500000000000 78.960 > 1 26 Se 0.87500000000000 0.37500000000000 0.37500000000000 78.960 > 1 27 Se 0.37500000000000 0.87500000000000 0.37500000000000 78.960 > 1 28 Se 0.87500000000000 0.87500000000000 0.37500000000000 78.960 > 1 29 Se 0.37500000000000 0.37500000000000 0.87500000000000 78.960 > 1 30 Se 0.87500000000000 0.37500000000000 0.87500000000000 78.960 > 1 31 Se 0.37500000000000 0.87500000000000 0.87500000000000 78.960 > 1 32 Se 0.87500000000000 0.87500000000000 0.87500000000000 78.960 > 1 33 Cd 0.00000000000000 0.00000000000000 0.00000000000000 112.411 > 33 34 Cd 0.50000000000000 0.00000000000000 0.00000000000000 112.411 > 33 35 Cd 0.00000000000000 0.50000000000000 0.00000000000000 112.411 > 33 36 Cd 0.50000000000000 0.50000000000000 0.00000000000000 112.411 > 33 37 Cd 0.00000000000000 0.00000000000000 0.50000000000000 112.411 > 33 38 Cd 0.50000000000000 0.00000000000000 0.50000000000000 112.411 > 33 39 Cd 0.00000000000000 0.50000000000000 0.50000000000000 112.411 > 33 40 Cd 0.50000000000000 0.50000000000000 0.50000000000000 112.411 > 33 41 Cd 0.00000000000000 0.25000000000000 0.25000000000000 112.411 > 33 42 Cd 0.50000000000000 0.25000000000000 0.25000000000000 112.411 > 33 43 Cd 0.00000000000000 0.75000000000000 0.25000000000000 112.411 > 33 44 Cd 0.50000000000000 0.75000000000000 0.25000000000000 112.411 > 33 45 Cd 0.00000000000000 0.25000000000000 0.75000000000000 112.411 > 33 46 Cd 0.50000000000000 0.25000000000000 0.75000000000000 112.411 > 33 47 Cd 0.00000000000000 0.75000000000000 0.75000000000000 112.411 > 33 48 Cd 0.50000000000000 0.75000000000000 0.75000000000000 112.411 > 33 49 Cd 0.25000000000000 0.00000000000000 0.25000000000000 112.411 > 33 50 Cd 0.75000000000000 0.00000000000000 0.25000000000000 112.411 > 33 51 Cd 0.25000000000000 0.50000000000000 0.25000000000000 112.411 > 33 52 Cd 0.75000000000000 0.50000000000000 0.25000000000000 112.411 > 33 53 Cd 0.25000000000000 0.00000000000000 0.75000000000000 112.411 > 33 54 Cd 0.75000000000000 0.00000000000000 0.75000000000000 112.411 > 33 55 Cd 0.25000000000000 0.50000000000000 0.75000000000000 112.411 > 33 56 Cd 0.75000000000000 0.50000000000000 0.75000000000000 112.411 > 33 57 Cd 0.25000000000000 0.25000000000000 0.00000000000000 112.411 > 33 58 Cd 0.75000000000000 0.25000000000000 0.00000000000000 112.411 > 33 59 Cd 0.25000000000000 0.75000000000000 0.00000000000000 112.411 > 33 60 Cd 0.75000000000000 0.75000000000000 0.00000000000000 112.411 > 33 61 Cd 0.25000000000000 0.25000000000000 0.50000000000000 112.411 > 33 62 Cd 0.75000000000000 0.25000000000000 0.50000000000000 112.411 > 33 63 Cd 0.25000000000000 0.75000000000000 0.50000000000000 112.411 > 33 64 Cd 0.75000000000000 0.75000000000000 0.50000000000000 112.411 > 33 ---------------------------------------------------------------------------- NAC parameters were read from "phono3py_mlp_eval_fc3_disp.yaml.xz". --------------------------- Dielectric constant ---------------------------- 12.2593357 0.0000000 0.0000000 0.0000000 12.2593357 0.0000000 0.0000000 0.0000000 12.2593357 -------------------------- Born effective charges -------------------------- 1 Se -2.3091491 0.0000000 0.0000000 0.0000000 -2.3091491 0.0000000 0.0000000 0.0000000 -2.3091491 2 Cd 2.3091491 0.0000000 0.0000000 0.0000000 2.3091491 0.0000000 0.0000000 0.0000000 2.3091491 ---------------------------------------------------------------------------- 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: 0.00000009 (xzy) 0.00000009 (xzy) 0.00000009 (xyz) 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 19:12:52]------------------------- _ ___ _ __ __| | / _ \ '_ \ / _` | | __/ | | | (_| | \___|_| |_|\__,_| ---------------------------- ------ calculate LTC ------- ---------------------------- _ _____ _ __ | |__ ___ _ __ ___|___ / _ __ _ _ | '_ \| '_ \ / _ \| '_ \ / _ \ |_ \| '_ \| | | | | |_) | | | | (_) | | | | (_) |__) | |_) | |_| | | .__/|_| |_|\___/|_| |_|\___/____/| .__/ \__, | |_| |_| |___/ 3.23.0 -------------------------[time 2026-01-07 19:12:52]------------------------- 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 3.039673940000000 3.039673940000000 b 3.039673940000000 0.000000000000000 3.039673940000000 c 3.039673940000000 3.039673940000000 0.000000000000000 Atomic positions (fractional): 1 Se 0.75000000000000 0.75000000000000 0.75000000000000 78.960 2 Cd 0.00000000000000 0.00000000000000 0.00000000000000 112.411 -------------------------------- supercell --------------------------------- Lattice vectors: a 12.158695760000001 0.000000000000000 0.000000000000000 b 0.000000000000000 12.158695760000001 0.000000000000000 c 0.000000000000000 0.000000000000000 12.158695760000001 Atomic positions (fractional): 1 Se 0.12500000000000 0.12500000000000 0.37500000000000 78.960 > 1 2 Se 0.62500000000000 0.12500000000000 0.37500000000000 78.960 > 1 3 Se 0.12500000000000 0.62500000000000 0.37500000000000 78.960 > 1 4 Se 0.62500000000000 0.62500000000000 0.37500000000000 78.960 > 1 5 Se 0.12500000000000 0.12500000000000 0.87500000000000 78.960 > 1 6 Se 0.62500000000000 0.12500000000000 0.87500000000000 78.960 > 1 7 Se 0.12500000000000 0.62500000000000 0.87500000000000 78.960 > 1 8 Se 0.62500000000000 0.62500000000000 0.87500000000000 78.960 > 1 9 Se 0.12500000000000 0.37500000000000 0.12500000000000 78.960 > 1 10 Se 0.62500000000000 0.37500000000000 0.12500000000000 78.960 > 1 11 Se 0.12500000000000 0.87500000000000 0.12500000000000 78.960 > 1 12 Se 0.62500000000000 0.87500000000000 0.12500000000000 78.960 > 1 13 Se 0.12500000000000 0.37500000000000 0.62500000000000 78.960 > 1 14 Se 0.62500000000000 0.37500000000000 0.62500000000000 78.960 > 1 15 Se 0.12500000000000 0.87500000000000 0.62500000000000 78.960 > 1 16 Se 0.62500000000000 0.87500000000000 0.62500000000000 78.960 > 1 17 Se 0.37500000000000 0.12500000000000 0.12500000000000 78.960 > 1 18 Se 0.87500000000000 0.12500000000000 0.12500000000000 78.960 > 1 19 Se 0.37500000000000 0.62500000000000 0.12500000000000 78.960 > 1 20 Se 0.87500000000000 0.62500000000000 0.12500000000000 78.960 > 1 21 Se 0.37500000000000 0.12500000000000 0.62500000000000 78.960 > 1 22 Se 0.87500000000000 0.12500000000000 0.62500000000000 78.960 > 1 23 Se 0.37500000000000 0.62500000000000 0.62500000000000 78.960 > 1 24 Se 0.87500000000000 0.62500000000000 0.62500000000000 78.960 > 1 25 Se 0.37500000000000 0.37500000000000 0.37500000000000 78.960 > 1 26 Se 0.87500000000000 0.37500000000000 0.37500000000000 78.960 > 1 27 Se 0.37500000000000 0.87500000000000 0.37500000000000 78.960 > 1 28 Se 0.87500000000000 0.87500000000000 0.37500000000000 78.960 > 1 29 Se 0.37500000000000 0.37500000000000 0.87500000000000 78.960 > 1 30 Se 0.87500000000000 0.37500000000000 0.87500000000000 78.960 > 1 31 Se 0.37500000000000 0.87500000000000 0.87500000000000 78.960 > 1 32 Se 0.87500000000000 0.87500000000000 0.87500000000000 78.960 > 1 33 Cd 0.00000000000000 0.00000000000000 0.00000000000000 112.411 > 33 34 Cd 0.50000000000000 0.00000000000000 0.00000000000000 112.411 > 33 35 Cd 0.00000000000000 0.50000000000000 0.00000000000000 112.411 > 33 36 Cd 0.50000000000000 0.50000000000000 0.00000000000000 112.411 > 33 37 Cd 0.00000000000000 0.00000000000000 0.50000000000000 112.411 > 33 38 Cd 0.50000000000000 0.00000000000000 0.50000000000000 112.411 > 33 39 Cd 0.00000000000000 0.50000000000000 0.50000000000000 112.411 > 33 40 Cd 0.50000000000000 0.50000000000000 0.50000000000000 112.411 > 33 41 Cd 0.00000000000000 0.25000000000000 0.25000000000000 112.411 > 33 42 Cd 0.50000000000000 0.25000000000000 0.25000000000000 112.411 > 33 43 Cd 0.00000000000000 0.75000000000000 0.25000000000000 112.411 > 33 44 Cd 0.50000000000000 0.75000000000000 0.25000000000000 112.411 > 33 45 Cd 0.00000000000000 0.25000000000000 0.75000000000000 112.411 > 33 46 Cd 0.50000000000000 0.25000000000000 0.75000000000000 112.411 > 33 47 Cd 0.00000000000000 0.75000000000000 0.75000000000000 112.411 > 33 48 Cd 0.50000000000000 0.75000000000000 0.75000000000000 112.411 > 33 49 Cd 0.25000000000000 0.00000000000000 0.25000000000000 112.411 > 33 50 Cd 0.75000000000000 0.00000000000000 0.25000000000000 112.411 > 33 51 Cd 0.25000000000000 0.50000000000000 0.25000000000000 112.411 > 33 52 Cd 0.75000000000000 0.50000000000000 0.25000000000000 112.411 > 33 53 Cd 0.25000000000000 0.00000000000000 0.75000000000000 112.411 > 33 54 Cd 0.75000000000000 0.00000000000000 0.75000000000000 112.411 > 33 55 Cd 0.25000000000000 0.50000000000000 0.75000000000000 112.411 > 33 56 Cd 0.75000000000000 0.50000000000000 0.75000000000000 112.411 > 33 57 Cd 0.25000000000000 0.25000000000000 0.00000000000000 112.411 > 33 58 Cd 0.75000000000000 0.25000000000000 0.00000000000000 112.411 > 33 59 Cd 0.25000000000000 0.75000000000000 0.00000000000000 112.411 > 33 60 Cd 0.75000000000000 0.75000000000000 0.00000000000000 112.411 > 33 61 Cd 0.25000000000000 0.25000000000000 0.50000000000000 112.411 > 33 62 Cd 0.75000000000000 0.25000000000000 0.50000000000000 112.411 > 33 63 Cd 0.25000000000000 0.75000000000000 0.50000000000000 112.411 > 33 64 Cd 0.75000000000000 0.75000000000000 0.50000000000000 112.411 > 33 ---------------------------------------------------------------------------- NAC parameters were read from "phono3py.yaml". --------------------------- Dielectric constant ---------------------------- 12.2593357 0.0000000 0.0000000 0.0000000 12.2593357 0.0000000 0.0000000 0.0000000 12.2593357 -------------------------- Born effective charges -------------------------- 1 Se -2.3091491 0.0000000 0.0000000 0.0000000 -2.3091491 0.0000000 0.0000000 0.0000000 -2.3091491 2 Cd 2.3091491 0.0000000 0.0000000 0.0000000 2.3091491 0.0000000 0.0000000 0.0000000 2.3091491 ---------------------------------------------------------------------------- fc3 was read from "fc3.hdf5". fc2 was read from "fc2.hdf5". ----------------------------- Force constants ------------------------------ Max drift of fc3: 0.00000009 (xzy) 0.00000009 (xzy) 0.00000009 (xyz) Max drift of fc2: -0.00000000 (zz) -0.00000000 (zz) --------------------------- Calculation settings --------------------------- Non-analytical term correction (NAC): True NAC unit conversion factor: 14.39965 BZ integration: Tetrahedron-method Temperature: 0.0 10.0 20.0 30.0 40.0 ... 1000.0 Cutoff frequency: 0.01 Frequency conversion factor to THz: 15.63330 Length for sampling mesh generation: 50.00 Generating grid system ... [ 14 14 14 ] 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: 1.08, Number of G-points: 307, Lambda: 0.40 Running harmonic phonon calculations... -------------------- Lattice thermal conductivity (RTA) -------------------- ======================= Grid point 0 (1/104) ======================= q-point: ( 0.00 0.00 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 4.63e-04 2.72e-04 Number of triplets: 104 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 5.089 ( 0.000 0.000 -0.000) 0.000 5.089 ( 0.000 0.000 -0.000) 0.000 5.089 ( -0.000 0.000 0.000) 0.000 ======================= Grid point 1 (2/104) ======================= q-point: ( 0.07 0.00 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 4.63e-04 2.72e-04 Number of triplets: 280 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.352 ( -9.425 9.425 9.425) 16.324 0.352 ( -9.425 9.425 9.425) 16.324 0.772 ( -21.505 21.505 21.505) 37.248 5.109 ( -1.095 1.095 1.095) 1.897 5.109 ( -1.095 1.095 1.095) 1.897 5.778 ( -0.451 0.451 0.451) 0.781 ======================= Grid point 2 (3/104) ======================= q-point: ( 0.14 0.00 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 4.63e-04 2.72e-04 Number of triplets: 288 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.648 ( -7.222 7.222 7.222) 12.509 0.648 ( -7.222 7.222 7.222) 12.509 1.504 ( -19.930 19.930 19.930) 34.519 5.160 ( -1.679 1.679 1.679) 2.908 5.160 ( -1.679 1.679 1.679) 2.908 5.795 ( -0.453 0.453 0.453) 0.784 ======================= Grid point 3 (4/104) ======================= q-point: ( 0.21 0.00 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 4.63e-04 2.72e-04 Number of triplets: 280 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.853 ( -4.371 4.371 4.371) 7.570 0.853 ( -4.371 4.371 4.371) 7.570 2.170 ( -17.748 17.748 17.748) 30.740 5.220 ( -1.590 1.590 1.590) 2.754 5.220 ( -1.590 1.590 1.590) 2.754 5.802 ( 0.202 -0.202 -0.202) 0.350 ======================= Grid point 4 (5/104) ======================= q-point: ( 0.29 0.00 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 4.63e-04 2.72e-04 Number of triplets: 288 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.959 ( -1.763 1.763 1.763) 3.054 0.959 ( -1.763 1.763 1.763) 3.054 2.751 ( -15.152 15.152 15.152) 26.244 5.267 ( -1.062 1.062 1.062) 1.839 5.267 ( -1.062 1.062 1.062) 1.839 5.776 ( 1.327 -1.327 -1.327) 2.298 ======================= Grid point 5 (6/104) ======================= q-point: ( 0.36 0.00 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 4.63e-04 2.72e-04 Number of triplets: 280 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.989 ( -0.106 0.106 0.106) 0.183 0.989 ( -0.106 0.106 0.106) 0.183 3.229 ( -11.811 11.811 11.811) 20.457 5.294 ( -0.487 0.487 0.487) 0.844 5.294 ( -0.487 0.487 0.487) 0.844 5.710 ( 2.274 -2.274 -2.274) 3.938 ======================= Grid point 6 (7/104) ======================= q-point: ( 0.43 0.00 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 4.63e-04 2.72e-04 Number of triplets: 288 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.981 ( 0.362 -0.362 -0.362) 0.627 0.981 ( 0.362 -0.362 -0.362) 0.627 3.565 ( -6.877 6.877 6.877) 11.911 5.304 ( -0.135 0.135 0.135) 0.234 5.304 ( -0.135 0.135 0.135) 0.234 5.630 ( 2.005 -2.005 -2.005) 3.472 ======================= Grid point 7 (8/104) ======================= q-point: (-0.50 0.00 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 4.63e-04 2.72e-04 Number of triplets: 144 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.973 ( -0.000 0.000 0.000) 0.000 0.973 ( -0.000 0.000 0.000) 0.000 3.690 ( -0.000 0.000 0.000) 0.000 5.306 ( -0.000 0.000 0.000) 0.000 5.306 ( -0.000 0.000 0.000) 0.000 5.590 ( -0.000 0.000 0.000) 0.000 ======================= Grid point 16 (9/104) ======================= q-point: ( 0.07 0.07 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 4.63e-04 2.72e-04 Number of triplets: 240 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.431 ( -0.000 0.000 17.313) 17.313 0.431 ( -0.000 0.000 17.313) 17.313 0.822 ( -0.000 0.000 34.382) 34.382 5.112 ( -0.000 0.000 1.910) 1.910 5.112 ( -0.000 0.000 1.910) 1.910 5.795 ( -0.000 0.000 2.035) 2.035 ======================= Grid point 17 (10/104) ======================= q-point: ( 0.14 0.07 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 4.63e-04 2.72e-04 Number of triplets: 735 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.665 ( -3.242 3.242 13.642) 14.392 0.698 ( -3.473 3.473 15.072) 15.852 1.366 ( -12.435 12.435 27.940) 33.014 5.152 ( -0.991 0.991 2.645) 2.993 5.156 ( -1.184 1.184 2.721) 3.195 5.812 ( 0.605 -0.605 2.037) 2.209 ======================= Grid point 18 (11/104) ======================= q-point: ( 0.21 0.07 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 4.63e-04 2.72e-04 Number of triplets: 742 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.872 ( -2.534 2.534 9.403) 10.063 0.913 ( -0.600 0.600 13.179) 13.206 1.991 ( -15.407 15.407 21.390) 30.534 5.213 ( -1.278 1.278 2.888) 3.406 5.219 ( -1.024 1.024 3.109) 3.430 5.813 ( 0.752 -0.752 0.755) 1.304 ======================= Grid point 19 (12/104) ======================= q-point: ( 0.29 0.07 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 4.63e-04 2.72e-04 Number of triplets: 735 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.000 ( -0.596 0.596 6.032) 6.091 1.036 ( 1.980 -1.980 10.689) 11.049 2.574 ( -14.952 14.952 16.688) 26.938 5.270 ( -0.295 0.295 2.693) 2.725 5.272 ( -0.833 0.833 2.627) 2.879 5.790 ( 1.175 -1.175 -0.864) 1.873 ======================= Grid point 20 (13/104) ======================= q-point: ( 0.36 0.07 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 4.63e-04 2.72e-04 Number of triplets: 742 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.048 ( 1.258 -1.258 3.909) 4.295 1.080 ( 3.749 -3.749 8.855) 10.321 3.076 ( -12.902 12.902 12.547) 22.144 5.295 ( 0.253 -0.253 1.526) 1.568 5.310 ( -0.057 0.057 2.023) 2.025 5.738 ( 1.926 -1.926 -1.649) 3.184 ======================= Grid point 21 (14/104) ======================= q-point: ( 0.43 0.07 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 4.63e-04 2.72e-04 Number of triplets: 735 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.043 ( 2.309 -2.309 2.924) 4.383 1.082 ( 4.332 -4.332 8.328) 10.338 3.459 ( -9.085 9.085 7.740) 15.000 5.297 ( 0.194 -0.194 -0.027) 0.276 5.323 ( 0.548 -0.548 1.284) 1.499 5.670 ( 2.395 -2.395 -0.594) 3.439 ======================= Grid point 22 (15/104) ======================= q-point: ( 0.50 0.07 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 4.63e-04 2.72e-04 Number of triplets: 742 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.019 ( 2.318 -2.318 2.526) 4.139 1.084 ( 4.018 -4.018 9.051) 10.687 3.660 ( -2.978 2.978 1.293) 4.405 5.292 ( -0.479 0.479 -0.899) 1.125 5.318 ( 0.714 -0.714 0.569) 1.159 5.627 ( 1.746 -1.746 2.006) 3.181 ======================= Grid point 23 (16/104) ======================= q-point: (-0.43 0.07 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 4.63e-04 2.72e-04 Number of triplets: 735 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.999 ( 1.599 -1.599 2.049) 3.052 1.108 ( 3.737 -3.737 10.317) 11.592 3.618 ( 4.170 -4.170 -5.806) 8.276 5.303 ( -0.835 0.835 -0.048) 1.182 5.306 ( 0.553 -0.553 -0.037) 0.783 5.640 ( 0.124 -0.124 3.683) 3.687 ======================= Grid point 24 (17/104) ======================= q-point: (-0.36 0.07 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 4.63e-04 2.72e-04 Number of triplets: 742 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.989 ( 1.032 -1.032 1.056) 1.802 1.142 ( 4.402 -4.402 11.188) 12.804 3.347 ( 9.847 -9.847 -11.133) 17.830 5.291 ( 0.437 -0.437 -0.495) 0.792 5.320 ( 0.205 -0.205 1.163) 1.198 5.697 ( -1.244 1.244 3.139) 3.598 ======================= Grid point 25 (18/104) ======================= q-point: (-0.29 0.07 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 4.63e-04 2.72e-04 Number of triplets: 735 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.965 ( 1.572 -1.572 -0.485) 2.275 1.150 ( 6.336 -6.336 11.083) 14.252 2.916 ( 13.755 -13.755 -14.219) 24.096 5.271 ( 0.689 -0.689 -0.780) 1.248 5.313 ( 1.761 -1.761 1.394) 2.854 5.758 ( -1.435 1.435 1.548) 2.552 ======================= Grid point 26 (19/104) ======================= q-point: (-0.21 0.07 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 4.63e-04 2.72e-04 Number of triplets: 742 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.891 ( 3.567 -3.567 -2.124) 5.474 1.093 ( 9.234 -9.234 10.005) 16.451 2.380 ( 16.868 -16.868 -15.418) 28.404 5.238 ( 1.298 -1.298 -0.841) 2.019 5.270 ( 2.833 -2.833 0.642) 4.058 5.795 ( -0.748 0.748 0.351) 1.115 ======================= Grid point 27 (20/104) ======================= q-point: (-0.14 0.07 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 4.63e-04 2.72e-04 Number of triplets: 735 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.743 ( 6.599 -6.599 -2.754) 9.730 0.946 ( 12.228 -12.228 7.884) 19.006 1.773 ( 20.003 -20.003 -13.485) 31.338 5.192 ( 1.875 -1.875 -0.603) 2.720 5.202 ( 2.964 -2.964 -0.205) 4.197 5.803 ( 0.135 -0.135 0.001) 0.191 ======================= Grid point 28 (21/104) ======================= q-point: (-0.07 0.07 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 4.63e-04 2.72e-04 Number of triplets: 427 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.529 ( 9.591 -9.591 -0.000) 13.564 0.693 ( 13.957 -13.957 -0.000) 19.739 1.163 ( 23.238 -23.238 -0.000) 32.863 5.138 ( 2.150 -2.150 -0.000) 3.041 5.142 ( 1.912 -1.912 -0.000) 2.704 5.793 ( 0.676 -0.676 -0.000) 0.957 ======================= Grid point 31 (22/104) ======================= q-point: ( 0.14 0.14 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 4.63e-04 2.72e-04 Number of triplets: 244 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.793 ( -0.000 0.000 13.221) 13.221 0.793 ( -0.000 0.000 13.221) 13.221 1.604 ( -0.000 0.000 31.942) 31.942 5.177 ( -0.000 0.000 3.559) 3.559 5.177 ( -0.000 0.000 3.559) 3.559 5.849 ( -0.000 0.000 2.099) 2.099 ======================= Grid point 32 (23/104) ======================= q-point: ( 0.21 0.14 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 4.63e-04 2.72e-04 Number of triplets: 735 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.947 ( -1.050 1.050 9.945) 10.055 0.999 ( -4.121 4.121 10.409) 11.929 2.032 ( -5.622 5.622 28.054) 29.159 5.230 ( -0.641 0.641 3.951) 4.053 5.236 ( -0.978 0.978 3.967) 4.201 5.852 ( 1.267 -1.267 0.916) 2.013 ======================= Grid point 33 (24/104) ======================= q-point: ( 0.29 0.14 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 4.63e-04 2.72e-04 Number of triplets: 744 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.064 ( -0.467 0.467 6.617) 6.650 1.184 ( -1.352 1.352 9.311) 9.505 2.503 ( -9.103 9.103 22.026) 25.512 5.292 ( -0.594 0.594 3.722) 3.815 5.302 ( -0.455 0.455 3.771) 3.826 5.815 ( 1.716 -1.716 -0.882) 2.582 ======================= Grid point 34 (25/104) ======================= q-point: ( 0.36 0.14 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 4.63e-04 2.72e-04 Number of triplets: 735 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.124 ( 0.779 -0.779 4.436) 4.570 1.280 ( 2.236 -2.236 9.211) 9.738 2.960 ( -10.232 10.232 16.291) 21.789 5.335 ( 0.899 -0.899 2.422) 2.735 5.339 ( 0.035 -0.035 3.020) 3.020 5.759 ( 1.515 -1.515 -1.664) 2.713 ======================= Grid point 35 (26/104) ======================= q-point: ( 0.43 0.14 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 4.63e-04 2.72e-04 Number of triplets: 744 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.137 ( 2.002 -2.002 3.530) 4.525 1.309 ( 4.366 -4.366 9.542) 11.365 3.348 ( -8.777 8.777 10.873) 16.502 5.316 ( 1.529 -1.529 -0.348) 2.190 5.359 ( 0.821 -0.821 2.104) 2.403 5.714 ( 1.385 -1.385 0.076) 1.960 ======================= Grid point 36 (27/104) ======================= q-point: ( 0.50 0.14 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 4.63e-04 2.72e-04 Number of triplets: 735 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.119 ( 2.796 -2.796 3.343) 5.178 1.315 ( 4.706 -4.706 10.292) 12.257 3.601 ( -4.367 4.367 4.654) 7.733 5.272 ( 0.412 -0.412 -2.170) 2.247 5.352 ( 1.315 -1.315 1.202) 2.214 5.698 ( 1.480 -1.480 2.880) 3.561 ======================= Grid point 37 (28/104) ======================= q-point: (-0.43 0.14 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 4.63e-04 2.72e-04 Number of triplets: 744 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.089 ( 2.960 -2.960 3.130) 5.227 1.339 ( 4.024 -4.024 11.300) 12.653 3.640 ( 2.320 -2.320 -2.457) 4.099 5.265 ( -1.605 1.605 -1.214) 2.574 5.330 ( 1.322 -1.322 0.462) 1.926 5.709 ( 1.307 -1.307 4.363) 4.739 ======================= Grid point 38 (29/104) ======================= q-point: (-0.36 0.14 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 4.63e-04 2.72e-04 Number of triplets: 735 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.056 ( 2.641 -2.641 2.402) 4.441 1.388 ( 3.729 -3.729 12.031) 13.136 3.445 ( 8.495 -8.495 -8.052) 14.462 5.305 ( 1.015 -1.015 -0.043) 1.436 5.310 ( -2.081 2.081 0.564) 2.997 5.734 ( 0.791 -0.791 3.785) 3.946 ======================= Grid point 39 (30/104) ======================= q-point: (-0.29 0.14 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 4.63e-04 2.72e-04 Number of triplets: 744 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.018 ( 2.469 -2.469 1.157) 3.678 1.430 ( 4.804 -4.804 11.544) 13.395 3.079 ( 12.861 -12.861 -10.436) 20.970 5.282 ( 0.791 -0.791 -0.288) 1.155 5.354 ( -0.289 0.289 1.439) 1.495 5.758 ( -0.011 0.011 1.856) 1.856 ======================= Grid point 40 (31/104) ======================= q-point: (-0.21 0.14 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 4.63e-04 2.72e-04 Number of triplets: 735 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.960 ( 3.162 -3.162 -0.029) 4.471 1.412 ( 7.134 -7.134 8.327) 13.081 2.620 ( 16.103 -16.103 -8.715) 24.384 5.258 ( 0.960 -0.960 -0.279) 1.385 5.346 ( 2.209 -2.209 1.004) 3.281 5.779 ( -0.711 0.711 0.339) 1.061 ======================= Grid point 41 (32/104) ======================= q-point: (-0.14 0.14 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 4.63e-04 2.72e-04 Number of triplets: 428 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.865 ( 4.831 -4.831 -0.000) 6.832 1.267 ( 9.921 -9.921 -0.000) 14.031 2.150 ( 18.727 -18.727 -0.000) 26.484 5.228 ( 1.461 -1.461 -0.000) 2.066 5.281 ( 3.473 -3.473 -0.000) 4.911 5.798 ( -0.596 0.596 0.000) 0.843 ======================= Grid point 46 (33/104) ======================= q-point: ( 0.21 0.21 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 4.63e-04 2.72e-04 Number of triplets: 240 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.043 ( -0.000 0.000 7.983) 7.983 1.043 ( -0.000 0.000 7.983) 7.983 2.318 ( -0.000 0.000 28.793) 28.793 5.274 ( -0.000 0.000 4.532) 4.532 5.274 ( -0.000 0.000 4.532) 4.532 5.872 ( 0.000 -0.000 -0.547) 0.547 ======================= Grid point 47 (34/104) ======================= q-point: ( 0.29 0.21 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 4.63e-04 2.72e-04 Number of triplets: 735 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.126 ( -0.297 0.297 5.313) 5.329 1.184 ( -4.479 4.479 5.407) 8.329 2.668 ( -2.062 2.062 25.977) 26.140 5.331 ( -0.222 0.222 4.435) 4.446 5.336 ( -0.564 0.564 4.373) 4.446 5.836 ( 1.383 -1.383 -2.547) 3.211 ======================= Grid point 48 (35/104) ======================= q-point: ( 0.36 0.21 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 4.63e-04 2.72e-04 Number of triplets: 742 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.180 ( 0.009 -0.009 3.381) 3.381 1.343 ( -3.636 3.636 4.386) 6.758 3.018 ( -3.799 3.799 21.565) 22.225 5.381 ( 0.133 -0.133 3.759) 3.764 5.384 ( 0.602 -0.602 2.747) 2.876 5.765 ( 1.192 -1.192 -3.282) 3.690 ======================= Grid point 49 (36/104) ======================= q-point: ( 0.43 0.21 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 4.63e-04 2.72e-04 Number of triplets: 735 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.207 ( 0.714 -0.714 2.633) 2.820 1.448 ( -0.583 0.583 4.976) 5.044 3.343 ( -4.652 4.652 16.283) 17.562 5.353 ( 2.465 -2.465 -1.562) 3.820 5.408 ( 0.880 -0.880 2.771) 3.037 5.729 ( -0.154 0.154 -0.411) 0.465 ======================= Grid point 50 (37/104) ======================= q-point: ( 0.50 0.21 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 4.63e-04 2.72e-04 Number of triplets: 742 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.210 ( 1.647 -1.647 2.618) 3.504 1.497 ( 1.700 -1.700 6.136) 6.590 3.595 ( -2.950 2.950 10.124) 10.950 5.261 ( 1.715 -1.715 -4.155) 4.811 5.405 ( 1.616 -1.616 1.743) 2.874 5.749 ( -0.117 0.117 2.584) 2.590 ======================= Grid point 51 (38/104) ======================= q-point: (-0.43 0.21 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 4.63e-04 2.72e-04 Number of triplets: 735 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.191 ( 2.533 -2.533 2.586) 4.418 1.526 ( 2.181 -2.181 7.141) 7.779 3.690 ( 1.952 -1.952 2.977) 4.060 5.207 ( -1.102 1.102 -2.933) 3.321 5.377 ( 1.958 -1.958 0.869) 2.902 5.783 ( 0.566 -0.566 3.672) 3.758 ======================= Grid point 53 (39/104) ======================= q-point: (-0.36 0.21 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 4.63e-04 2.72e-04 Number of triplets: 742 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.152 ( 3.039 -3.039 2.058) 4.765 1.567 ( 1.623 -1.623 7.366) 7.715 3.572 ( 7.784 -7.784 -2.781) 11.355 5.243 ( -3.302 3.302 -0.583) 4.706 5.339 ( 1.774 -1.774 0.265) 2.522 5.803 ( 1.188 -1.188 3.128) 3.551 ======================= Grid point 54 (40/104) ======================= q-point: (-0.29 0.21 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 4.63e-04 2.72e-04 Number of triplets: 735 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.098 ( 3.080 -3.080 1.022) 4.474 1.610 ( 1.727 -1.727 5.585) 6.095 3.288 ( 12.158 -12.158 -4.170) 17.692 5.304 ( 1.283 -1.283 -0.018) 1.815 5.323 ( -3.052 3.052 0.406) 4.335 5.799 ( 1.434 -1.434 1.489) 2.515 ======================= Grid point 55 (41/104) ======================= q-point: (-0.21 0.21 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 4.63e-04 2.72e-04 Number of triplets: 427 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.033 ( 2.984 -2.984 -0.000) 4.220 1.587 ( 3.664 -3.664 -0.000) 5.181 2.937 ( 14.865 -14.865 -0.000) 21.022 5.278 ( 0.916 -0.916 -0.000) 1.296 5.373 ( -0.625 0.625 0.000) 0.883 5.780 ( 0.622 -0.622 -0.000) 0.880 ======================= Grid point 62 (42/104) ======================= q-point: ( 0.29 0.29 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 4.63e-04 2.72e-04 Number of triplets: 244 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.173 ( -0.000 0.000 3.226) 3.226 1.173 ( -0.000 0.000 3.226) 3.226 2.958 ( -0.000 0.000 25.693) 25.693 5.382 ( -0.000 0.000 4.498) 4.498 5.382 ( -0.000 0.000 4.498) 4.498 5.808 ( 0.000 -0.000 -5.141) 5.141 ======================= Grid point 63 (43/104) ======================= q-point: ( 0.36 0.29 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 4.63e-04 2.72e-04 Number of triplets: 735 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.204 ( -0.364 0.364 1.610) 1.690 1.262 ( -4.768 4.768 1.490) 6.905 3.250 ( -0.071 0.071 23.476) 23.476 5.429 ( 0.434 -0.434 3.116) 3.176 5.431 ( 0.158 -0.158 3.934) 3.941 5.727 ( 0.325 -0.325 -6.448) 6.464 ======================= Grid point 64 (44/104) ======================= q-point: ( 0.43 0.29 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 4.63e-04 2.72e-04 Number of triplets: 744 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.230 ( -0.503 0.503 1.070) 1.285 1.403 ( -5.397 5.397 1.000) 7.698 3.508 ( -0.124 0.124 19.890) 19.891 5.390 ( 3.062 -3.062 -3.257) 5.418 5.462 ( 0.728 -0.728 2.983) 3.156 5.692 ( -1.940 1.940 -1.806) 3.284 ======================= Grid point 65 (45/104) ======================= q-point: ( 0.50 0.29 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 4.63e-04 2.72e-04 Number of triplets: 735 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.251 ( -0.057 0.057 1.256) 1.259 1.522 ( -3.278 3.278 1.681) 4.931 3.712 ( 0.359 -0.359 14.558) 14.567 5.252 ( 2.757 -2.757 -6.451) 7.538 5.465 ( 1.511 -1.511 1.926) 2.877 5.747 ( -2.165 2.165 1.586) 3.448 ======================= Grid point 66 (46/104) ======================= q-point: ( 0.57 0.29 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 4.63e-04 2.72e-04 Number of triplets: 744 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.257 ( 0.989 -0.989 1.385) 1.968 1.597 ( -1.066 1.066 2.546) 2.958 3.809 ( 2.908 -2.908 7.376) 8.445 5.149 ( -0.039 0.039 -4.585) 4.586 5.438 ( 2.153 -2.153 0.988) 3.200 5.812 ( -1.170 1.170 2.246) 2.789 ======================= Grid point 67 (47/104) ======================= q-point: (-0.36 0.29 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 4.63e-04 2.72e-04 Number of triplets: 735 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.234 ( 2.196 -2.196 0.962) 3.251 1.639 ( -0.176 0.176 2.430) 2.443 3.740 ( 6.980 -6.980 1.166) 9.940 5.154 ( -3.060 3.060 -1.317) 4.523 5.392 ( 2.323 -2.323 0.319) 3.300 5.848 ( 0.088 -0.088 1.549) 1.554 ======================= Grid point 68 (48/104) ======================= q-point: (-0.29 0.29 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 4.63e-04 2.72e-04 Number of triplets: 428 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.178 ( 3.003 -3.003 -0.000) 4.247 1.658 ( 0.135 -0.135 -0.000) 0.192 3.535 ( 10.320 -10.320 -0.000) 14.595 5.237 ( -4.095 4.095 0.000) 5.792 5.342 ( 1.941 -1.941 -0.000) 2.745 5.842 ( 1.188 -1.188 -0.000) 1.681 ======================= Grid point 77 (49/104) ======================= q-point: ( 0.36 0.36 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 4.63e-04 2.72e-04 Number of triplets: 240 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.208 ( -0.000 0.000 0.165) 0.165 1.208 ( -0.000 0.000 0.165) 0.165 3.526 ( -0.000 0.000 22.580) 22.580 5.477 ( -0.000 0.000 3.503) 3.503 5.477 ( -0.000 0.000 3.503) 3.503 5.630 ( 0.000 -0.000 -9.804) 9.804 ======================= Grid point 78 (50/104) ======================= q-point: ( 0.43 0.36 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 4.63e-04 2.72e-04 Number of triplets: 735 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.216 ( -0.832 0.832 -0.273) 1.208 1.270 ( -5.035 5.035 -0.451) 7.135 3.764 ( 1.199 -1.199 19.925) 19.997 5.418 ( 3.880 -3.880 -6.360) 8.400 5.509 ( 0.425 -0.425 2.647) 2.714 5.599 ( -3.738 3.738 -1.703) 5.554 ======================= Grid point 79 (51/104) ======================= q-point: ( 0.50 0.36 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 4.63e-04 2.72e-04 Number of triplets: 742 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.241 ( -1.281 1.281 0.073) 1.814 1.408 ( -6.405 6.405 -0.246) 9.061 3.928 ( 2.508 -2.508 14.908) 15.324 5.238 ( 3.314 -3.314 -8.106) 9.363 5.517 ( 1.097 -1.097 1.629) 2.249 5.689 ( -3.764 3.764 0.765) 5.378 ======================= Grid point 80 (52/104) ======================= q-point: ( 0.57 0.36 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 4.63e-04 2.72e-04 Number of triplets: 735 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.270 ( -0.712 0.712 0.354) 1.067 1.542 ( -4.686 4.686 0.276) 6.633 3.982 ( 4.074 -4.074 6.996) 9.063 5.105 ( 1.144 -1.144 -4.426) 4.712 5.496 ( 1.838 -1.838 0.687) 2.689 5.780 ( -2.970 2.970 0.864) 4.288 ======================= Grid point 81 (53/104) ======================= q-point: (-0.36 0.36 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 4.63e-04 2.72e-04 Number of triplets: 427 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.274 ( 0.689 -0.689 -0.000) 0.974 1.625 ( -2.142 2.142 0.000) 3.030 3.903 ( 5.748 -5.748 -0.000) 8.128 5.087 ( -1.491 1.491 0.000) 2.109 5.450 ( 2.339 -2.339 -0.000) 3.309 5.840 ( -1.529 1.529 0.000) 2.163 ======================= Grid point 92 (54/104) ======================= q-point: ( 0.43 0.43 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 4.63e-04 2.72e-04 Number of triplets: 244 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.198 ( 0.000 -0.000 -0.722) 0.722 1.198 ( 0.000 -0.000 -0.722) 0.722 4.001 ( -0.000 0.000 16.989) 16.989 5.372 ( 0.000 -0.000 -11.031) 11.031 5.542 ( -0.000 0.000 1.885) 1.885 5.542 ( -0.000 0.000 1.885) 1.885 ======================= Grid point 93 (55/104) ======================= q-point: ( 0.50 0.43 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 4.63e-04 2.72e-04 Number of triplets: 735 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.206 ( -1.247 1.247 -0.350) 1.798 1.257 ( -5.219 5.219 -0.432) 7.394 4.141 ( 2.165 -2.165 10.199) 10.648 5.220 ( 2.761 -2.761 -6.919) 7.945 5.552 ( 0.556 -0.556 0.925) 1.214 5.606 ( -3.480 3.480 0.596) 4.958 ======================= Grid point 94 (56/104) ======================= q-point: (-0.43 -0.57 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 4.63e-04 2.72e-04 Number of triplets: 428 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.241 ( -1.641 1.641 0.000) 2.320 1.403 ( -6.734 6.734 0.000) 9.523 4.128 ( 3.940 -3.940 -0.000) 5.572 5.116 ( 2.312 -2.312 -0.000) 3.270 5.536 ( 1.219 -1.219 -0.000) 1.724 5.701 ( -3.991 3.991 0.000) 5.644 ======================= Grid point 110 (57/104) ======================= q-point: (-0.50 -0.50 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 4.63e-04 2.72e-04 Number of triplets: 144 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.187 ( -0.000 0.000 0.000) 0.000 1.187 ( -0.000 0.000 0.000) 0.000 4.232 ( 0.000 -0.000 -0.000) 0.000 5.210 ( -0.000 0.000 0.000) 0.000 5.564 ( -0.000 0.000 0.000) 0.000 5.564 ( -0.000 0.000 0.000) 0.000 ======================= Grid point 236 (58/104) ======================= q-point: ( 0.21 0.14 0.07) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 4.63e-04 2.72e-04 Number of triplets: 735 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.800 ( -0.000 1.009 11.760) 11.803 0.986 ( -0.000 12.784 10.684) 16.661 1.766 ( -0.000 12.843 26.753) 29.676 5.196 ( -0.000 1.326 2.832) 3.127 5.208 ( -0.000 2.478 3.673) 4.430 5.824 ( 0.000 -1.561 1.446) 2.128 ======================= Grid point 237 (59/104) ======================= q-point: ( 0.29 0.14 0.07) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 4.63e-04 2.72e-04 Number of triplets: 1372 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.937 ( -1.566 -0.618 8.868) 9.026 1.199 ( 6.321 10.283 8.658) 14.854 2.266 ( -9.019 13.384 21.632) 26.989 5.244 ( -0.579 0.501 2.752) 2.857 5.284 ( 0.420 2.729 3.718) 4.631 5.809 ( 0.418 -1.827 0.013) 1.875 ======================= Grid point 238 (60/104) ======================= q-point: ( 0.36 0.14 0.07) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 4.63e-04 2.72e-04 Number of triplets: 1372 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.024 ( -0.657 -2.329 6.836) 7.252 1.292 ( 9.895 6.423 7.239) 13.841 2.772 ( -11.782 12.886 16.514) 24.033 5.282 ( -0.625 -0.589 2.501) 2.644 5.336 ( 1.450 1.538 2.490) 3.266 5.775 ( 1.060 -1.390 -1.056) 2.042 ======================= Grid point 239 (61/104) ======================= q-point: ( 0.43 0.14 0.07) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 4.63e-04 2.72e-04 Number of triplets: 1372 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.064 ( 0.985 -2.886 5.855) 6.602 1.301 ( 11.137 3.232 6.410) 13.250 3.215 ( -10.856 10.810 11.773) 19.321 5.302 ( 0.017 -0.936 1.555) 1.815 5.343 ( 1.303 -0.476 0.753) 1.579 5.732 ( 2.416 -0.633 -0.571) 2.561 ======================= Grid point 240 (62/104) ======================= q-point: ( 0.50 0.14 0.07) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 4.63e-04 2.72e-04 Number of triplets: 1372 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.078 ( 2.623 -1.973 5.261) 6.201 1.273 ( 10.609 1.203 6.906) 12.716 3.535 ( -7.038 6.549 6.271) 11.478 5.288 ( 0.199 -0.712 -1.657) 1.814 5.333 ( 0.538 -1.209 1.621) 2.092 5.695 ( 3.538 -0.133 1.273) 3.763 ======================= Grid point 241 (63/104) ======================= q-point: (-0.43 0.14 0.07) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 4.63e-04 2.72e-04 Number of triplets: 693 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.082 ( 4.147 0.000 4.147) 5.864 1.257 ( 8.768 -0.000 8.768) 12.399 3.656 ( -0.611 0.000 -0.611) 0.864 5.268 ( -1.596 -0.000 -1.596) 2.258 5.334 ( 1.297 0.000 1.297) 1.834 5.680 ( 3.084 0.000 3.084) 4.361 ======================= Grid point 252 (64/104) ======================= q-point: ( 0.29 0.21 0.07) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 4.63e-04 2.72e-04 Number of triplets: 742 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.042 ( -0.000 -0.459 8.510) 8.522 1.185 ( -0.000 10.301 6.162) 12.003 2.389 ( -0.000 6.210 25.897) 26.631 5.277 ( -0.000 0.130 3.970) 3.972 5.302 ( -0.000 2.184 4.181) 4.717 5.838 ( 0.000 -2.442 -0.621) 2.520 ======================= Grid point 253 (65/104) ======================= q-point: ( 0.36 0.21 0.07) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 4.63e-04 2.72e-04 Number of triplets: 1372 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.125 ( -0.002 -1.000 6.700) 6.774 1.347 ( 1.982 8.265 4.186) 9.474 2.776 ( -4.507 7.312 21.526) 23.176 5.323 ( -0.412 -0.777 3.811) 3.911 5.365 ( 0.687 1.234 2.929) 3.251 5.790 ( 0.799 -1.883 -1.837) 2.749 ======================= Grid point 254 (66/104) ======================= q-point: ( 0.43 0.21 0.07) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 4.63e-04 2.72e-04 Number of triplets: 1372 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.174 ( 1.383 -1.197 5.334) 5.638 1.429 ( 4.595 3.787 4.617) 7.534 3.157 ( -6.640 7.887 16.263) 19.256 5.345 ( 0.656 -2.112 1.627) 2.745 5.377 ( 0.856 -0.847 1.556) 1.968 5.749 ( 1.275 0.163 -0.894) 1.565 ======================= Grid point 255 (67/104) ======================= q-point: ( 0.50 0.21 0.07) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 4.63e-04 2.72e-04 Number of triplets: 1372 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.193 ( 3.078 -0.896 4.525) 5.546 1.450 ( 5.966 0.272 6.121) 8.552 3.476 ( -5.591 6.194 10.543) 13.446 5.288 ( 0.809 -2.757 -3.050) 4.190 5.383 ( 1.094 -1.223 2.604) 3.078 5.741 ( 1.910 0.855 1.432) 2.535 ======================= Grid point 256 (68/104) ======================= q-point: ( 0.57 0.21 0.07) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 4.63e-04 2.72e-04 Number of triplets: 1372 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.189 ( 4.730 -0.249 3.881) 6.123 1.454 ( 5.610 -1.314 7.782) 9.683 3.652 ( -1.020 1.440 3.844) 4.230 5.226 ( -1.429 -0.932 -3.196) 3.623 5.378 ( 2.304 -0.612 1.836) 3.009 5.751 ( 2.067 0.036 3.139) 3.759 ======================= Grid point 257 (69/104) ======================= q-point: (-0.36 0.21 0.07) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 4.63e-04 2.72e-04 Number of triplets: 1372 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.169 ( 5.978 0.546 3.058) 6.737 1.477 ( 4.093 -1.857 8.848) 9.924 3.610 ( 5.561 -4.771 -2.760) 7.830 5.237 ( -3.591 1.557 -1.016) 4.043 5.360 ( 3.087 0.410 0.880) 3.236 5.764 ( 1.636 -0.966 3.545) 4.022 ======================= Grid point 258 (70/104) ======================= q-point: (-0.29 0.21 0.07) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 4.63e-04 2.72e-04 Number of triplets: 1372 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.134 ( 6.622 1.255 1.888) 7.000 1.514 ( 2.683 -3.079 8.594) 9.515 3.366 ( 11.446 -9.317 -6.372) 16.075 5.298 ( -2.024 1.712 0.446) 2.688 5.344 ( 1.946 1.667 0.360) 2.588 5.770 ( 0.942 -1.412 2.507) 3.027 ======================= Grid point 259 (71/104) ======================= q-point: (-0.21 0.21 0.07) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 4.63e-04 2.72e-04 Number of triplets: 1372 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.086 ( 6.984 1.500 0.600) 7.169 1.523 ( 2.508 -5.886 5.984) 8.761 3.003 ( 16.211 -11.511 -5.700) 20.682 5.300 ( 2.533 0.816 -0.091) 2.663 5.372 ( -0.135 0.868 0.833) 1.211 5.772 ( -0.016 -0.464 0.891) 1.005 ======================= Grid point 260 (72/104) ======================= q-point: (-0.14 0.21 0.07) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 4.63e-04 2.72e-04 Number of triplets: 735 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.018 ( 7.647 1.052 -0.000) 7.719 1.433 ( 4.308 -9.335 -0.000) 10.281 2.610 ( 19.969 -12.285 -0.000) 23.446 5.275 ( 2.655 0.252 -0.000) 2.667 5.356 ( 2.584 -1.900 -0.000) 3.208 5.787 ( -0.587 1.409 0.000) 1.526 ======================= Grid point 267 (73/104) ======================= q-point: ( 0.36 0.29 0.07) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 4.63e-04 2.72e-04 Number of triplets: 735 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.192 ( -0.000 1.060 4.181) 4.313 1.281 ( -0.000 8.161 2.330) 8.487 2.975 ( -0.000 1.921 23.938) 24.015 5.377 ( -0.000 -0.520 4.355) 4.386 5.394 ( -0.000 0.634 3.298) 3.359 5.783 ( 0.000 -1.617 -4.137) 4.442 ======================= Grid point 268 (74/104) ======================= q-point: ( 0.43 0.29 0.07) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 4.63e-04 2.72e-04 Number of triplets: 1372 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.239 ( 1.609 1.592 2.914) 3.690 1.412 ( -1.849 7.110 1.718) 7.545 3.270 ( -1.526 2.238 20.380) 20.560 5.392 ( 0.798 -2.918 -0.412) 3.053 5.423 ( 0.318 -0.625 3.600) 3.667 5.731 ( 0.186 1.070 -2.568) 2.788 ======================= Grid point 269 (75/104) ======================= q-point: ( 0.50 0.29 0.07) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 4.63e-04 2.72e-04 Number of triplets: 1372 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.264 ( 2.623 1.674 2.447) 3.959 1.516 ( -0.109 3.850 2.801) 4.762 3.532 ( -2.096 2.219 15.392) 15.692 5.296 ( 1.091 -4.485 -4.985) 6.794 5.445 ( 1.500 -0.805 3.135) 3.567 5.746 ( -0.148 2.424 0.706) 2.529 ======================= Grid point 270 (76/104) ======================= q-point: ( 0.57 0.29 0.07) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 4.63e-04 2.72e-04 Number of triplets: 1372 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.273 ( 3.876 1.360 2.435) 4.775 1.574 ( 1.777 1.114 4.104) 4.609 3.708 ( -0.087 0.031 8.919) 8.919 5.185 ( -0.757 -2.508 -5.127) 5.757 5.440 ( 2.996 -0.593 2.069) 3.689 5.789 ( -0.018 1.272 2.264) 2.597 ======================= Grid point 271 (77/104) ======================= q-point: (-0.36 0.29 0.07) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 4.63e-04 2.72e-04 Number of triplets: 1372 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.259 ( 5.304 0.957 2.073) 5.774 1.606 ( 1.991 -0.287 4.669) 5.084 3.721 ( 4.833 -4.423 2.068) 6.869 5.156 ( -3.751 0.889 -2.414) 4.548 5.412 ( 4.013 -0.082 1.033) 4.145 5.822 ( 0.345 -0.347 2.449) 2.497 ======================= Grid point 272 (78/104) ======================= q-point: (-0.29 0.29 0.07) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 4.63e-04 2.72e-04 Number of triplets: 1372 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.220 ( 6.412 0.817 1.149) 6.565 1.631 ( 0.825 -1.341 3.634) 3.961 3.554 ( 10.142 -8.402 -1.524) 13.258 5.222 ( -5.083 2.944 -0.285) 5.881 5.374 ( 4.139 0.626 0.307) 4.197 5.827 ( 0.790 -1.671 1.480) 2.368 ======================= Grid point 273 (79/104) ======================= q-point: (-0.21 0.29 0.07) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 4.63e-04 2.72e-04 Number of triplets: 735 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.158 ( 6.958 1.056 -0.000) 7.038 1.624 ( 0.250 -3.346 -0.000) 3.355 3.283 ( 14.143 -10.514 -0.000) 17.623 5.304 ( -1.816 1.937 0.000) 2.655 5.349 ( 1.602 1.989 0.000) 2.554 5.801 ( 0.930 -2.024 -0.000) 2.228 ======================= Grid point 282 (80/104) ======================= q-point: ( 0.43 0.36 0.07) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 4.63e-04 2.72e-04 Number of triplets: 742 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.244 ( -0.000 2.637 0.653) 2.716 1.310 ( -0.000 7.723 0.381) 7.732 3.510 ( -0.000 -1.011 21.381) 21.405 5.425 ( 0.000 -4.053 -1.772) 4.424 5.475 ( -0.000 -0.232 3.701) 3.708 5.667 ( 0.000 2.782 -4.384) 5.192 ======================= Grid point 283 (81/104) ======================= q-point: ( 0.50 0.36 0.07) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 4.63e-04 2.72e-04 Number of triplets: 1372 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.275 ( 1.643 3.466 0.665) 3.892 1.436 ( -3.189 8.097 0.376) 8.710 3.721 ( 0.285 -1.924 17.545) 17.653 5.298 ( 0.991 -5.659 -7.052) 9.096 5.505 ( 1.441 -0.158 2.958) 3.294 5.698 ( -1.550 4.186 -0.159) 4.467 ======================= Grid point 284 (82/104) ======================= q-point: ( 0.57 0.36 0.07) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 4.63e-04 2.72e-04 Number of triplets: 1372 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.303 ( 2.517 3.355 1.067) 4.328 1.560 ( -1.897 5.892 0.981) 6.267 3.857 ( 1.253 -3.142 11.369) 11.862 5.148 ( -0.035 -3.783 -6.525) 7.542 5.505 ( 3.094 -0.117 1.807) 3.585 5.771 ( -2.046 2.969 1.111) 3.773 ======================= Grid point 285 (83/104) ======================= q-point: (-0.36 0.36 0.07) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 4.63e-04 2.72e-04 Number of triplets: 1372 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.312 ( 3.939 2.435 0.876) 4.713 1.637 ( 0.028 3.068 1.275) 3.322 3.869 ( 3.914 -5.261 3.968) 7.664 5.082 ( -2.774 -0.526 -2.767) 3.953 5.474 ( 4.264 -0.101 0.741) 4.329 5.831 ( -1.451 1.207 1.033) 2.151 ======================= Grid point 287 (84/104) ======================= q-point: (-0.29 0.36 0.07) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 4.63e-04 2.72e-04 Number of triplets: 735 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.284 ( 5.390 1.327 -0.000) 5.551 1.662 ( 0.723 0.724 0.000) 1.023 3.746 ( 7.376 -7.236 -0.000) 10.333 5.126 ( -4.962 2.049 0.000) 5.368 5.425 ( 4.644 0.111 -0.000) 4.645 5.852 ( -0.312 -0.524 -0.000) 0.610 ======================= Grid point 298 (85/104) ======================= q-point: ( 0.50 0.43 0.07) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 4.63e-04 2.72e-04 Number of triplets: 735 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.245 ( -0.000 3.652 -0.216) 3.658 1.306 ( -0.000 8.343 -0.563) 8.362 3.960 ( -0.000 -3.269 16.015) 16.345 5.280 ( 0.000 -5.715 -8.724) 10.429 5.545 ( -0.000 0.265 2.130) 2.146 5.626 ( -0.000 5.080 0.088) 5.080 ======================= Grid point 299 (86/104) ======================= q-point: ( 0.57 0.43 0.07) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 4.63e-04 2.72e-04 Number of triplets: 1372 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.285 ( 1.542 4.686 0.219) 4.938 1.436 ( -3.623 9.122 -0.201) 9.817 4.049 ( 1.496 -5.168 8.687) 10.218 5.125 ( 0.447 -4.470 -5.549) 7.139 5.553 ( 2.457 0.446 1.070) 2.717 5.705 ( -2.823 4.338 0.319) 5.185 ======================= Grid point 300 (87/104) ======================= q-point: (-0.36 -0.57 0.07) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 4.63e-04 2.72e-04 Number of triplets: 735 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.316 ( 2.549 4.067 0.000) 4.800 1.569 ( -2.430 6.819 0.000) 7.239 4.006 ( 2.890 -5.959 -0.000) 6.623 5.055 ( -1.057 -2.366 -0.000) 2.591 5.526 ( 3.737 0.198 -0.000) 3.742 5.786 ( -2.820 2.957 0.000) 4.086 ======================= Grid point 315 (88/104) ======================= q-point: (-0.43 -0.50 0.07) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 4.63e-04 2.72e-04 Number of triplets: 399 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.242 ( -0.000 4.264 0.000) 4.264 1.297 ( -0.000 8.513 0.000) 8.513 4.176 ( 0.000 -4.579 0.000) 4.579 5.146 ( 0.000 -4.433 0.000) 4.433 5.571 ( -0.000 0.546 0.000) 0.546 5.631 ( -0.000 4.583 0.000) 4.583 ======================= Grid point 476 (89/104) ======================= q-point: ( 0.43 0.29 0.14) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 4.63e-04 2.72e-04 Number of triplets: 744 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.193 ( -0.000 -1.131 6.581) 6.677 1.488 ( -0.000 8.077 0.942) 8.132 3.073 ( -0.000 6.731 19.237) 20.380 5.351 ( -0.000 -1.783 3.077) 3.556 5.390 ( 0.000 -1.127 0.505) 1.235 5.765 ( 0.000 0.562 -1.147) 1.277 ======================= Grid point 477 (90/104) ======================= q-point: ( 0.50 0.29 0.14) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 4.63e-04 2.72e-04 Number of triplets: 1372 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.248 ( 1.314 -0.872 5.930) 6.136 1.559 ( 2.704 4.867 1.384) 5.737 3.372 ( -2.610 6.429 15.035) 16.559 5.304 ( 0.421 -4.032 -3.789) 5.549 5.400 ( 0.385 -1.226 3.859) 4.067 5.776 ( 0.843 2.380 0.335) 2.547 ======================= Grid point 478 (91/104) ======================= q-point: ( 0.57 0.29 0.14) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 4.63e-04 2.72e-04 Number of triplets: 1376 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.281 ( 2.796 -0.375 5.129) 5.854 1.581 ( 4.542 1.848 3.372) 5.951 3.613 ( -1.777 4.402 9.435) 10.562 5.202 ( -0.630 -3.111 -5.175) 6.071 5.424 ( 1.465 -0.860 3.896) 4.251 5.796 ( 1.569 1.723 1.159) 2.603 ======================= Grid point 479 (92/104) ======================= q-point: (-0.36 0.29 0.14) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 4.63e-04 2.72e-04 Number of triplets: 693 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.293 ( 4.131 0.000 4.131) 5.842 1.584 ( 4.747 0.000 4.747) 6.713 3.710 ( 2.993 0.000 2.993) 4.233 5.152 ( -3.281 -0.000 -3.281) 4.640 5.434 ( 2.872 0.000 2.872) 4.062 5.804 ( 1.638 0.000 1.638) 2.316 ======================= Grid point 492 (93/104) ======================= q-point: ( 0.50 0.36 0.14) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 4.63e-04 2.72e-04 Number of triplets: 735 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.303 ( -0.000 1.796 2.710) 3.251 1.508 ( -0.000 7.804 1.092) 7.880 3.506 ( -0.000 1.366 17.423) 17.477 5.309 ( 0.000 -5.351 -5.354) 7.570 5.464 ( -0.000 -0.731 4.217) 4.280 5.744 ( -0.000 3.467 -0.505) 3.503 ======================= Grid point 493 (94/104) ======================= q-point: ( 0.57 0.36 0.14) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 4.63e-04 2.72e-04 Number of triplets: 1372 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.346 ( 1.852 2.034 2.700) 3.854 1.604 ( 0.677 5.382 2.089) 5.813 3.700 ( -0.356 0.545 12.482) 12.499 5.173 ( -0.227 -4.576 -6.638) 8.065 5.497 ( 1.457 -0.506 3.868) 4.164 5.785 ( -0.197 3.008 0.354) 3.035 ======================= Grid point 494 (95/104) ======================= q-point: ( 0.64 0.36 0.14) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 4.63e-04 2.72e-04 Number of triplets: 1372 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.368 ( 3.470 1.683 2.449) 4.569 1.661 ( 2.273 2.330 2.776) 4.278 3.799 ( 1.961 -1.410 6.062) 6.525 5.081 ( -2.419 -1.603 -4.520) 5.371 5.505 ( 3.376 0.049 2.639) 4.285 5.820 ( -0.363 1.095 0.774) 1.389 ======================= Grid point 495 (96/104) ======================= q-point: (-0.29 0.36 0.14) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 4.63e-04 2.72e-04 Number of triplets: 1372 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.358 ( 4.799 1.001 1.409) 5.101 1.672 ( 2.602 -0.431 2.144) 3.399 3.755 ( 6.827 -3.975 0.910) 7.952 5.096 ( -5.250 1.896 -1.334) 5.739 5.483 ( 4.673 0.645 1.121) 4.849 5.833 ( -0.192 -1.018 0.698) 1.249 ======================= Grid point 496 (97/104) ======================= q-point: (-0.21 0.36 0.14) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 4.63e-04 2.72e-04 Number of triplets: 742 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.315 ( 5.588 0.750 -0.000) 5.638 1.639 ( 1.590 -3.110 -0.000) 3.493 3.589 ( 11.711 -5.541 -0.000) 12.956 5.195 ( -6.005 3.986 0.000) 7.207 5.442 ( 4.833 1.054 -0.000) 4.947 5.816 ( 0.267 -2.460 -0.000) 2.475 ======================= Grid point 507 (98/104) ======================= q-point: ( 0.57 0.43 0.14) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 4.63e-04 2.72e-04 Number of triplets: 744 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.343 ( -0.000 4.045 1.109) 4.195 1.529 ( -0.000 9.299 0.448) 9.310 3.871 ( -0.000 -3.625 12.757) 13.262 5.147 ( 0.000 -5.178 -7.282) 8.935 5.551 ( 0.000 0.127 2.843) 2.846 5.739 ( -0.000 4.201 -0.058) 4.202 ======================= Grid point 508 (99/104) ======================= q-point: ( 0.64 0.43 0.14) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 4.63e-04 2.72e-04 Number of triplets: 1372 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.390 ( 2.074 3.647 1.059) 4.327 1.638 ( 0.030 7.086 0.688) 7.119 3.926 ( 1.120 -4.580 5.726) 7.417 5.035 ( -1.090 -2.904 -3.934) 5.010 5.565 ( 2.712 0.441 1.604) 3.182 5.790 ( -1.509 2.673 0.096) 3.070 ======================= Grid point 509 (100/104) ======================= q-point: (-0.29 0.43 0.14) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 4.63e-04 2.72e-04 Number of triplets: 744 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.398 ( 3.739 2.334 -0.000) 4.408 1.694 ( 1.672 3.166 0.000) 3.581 3.875 ( 3.614 -4.470 -0.000) 5.749 5.022 ( -3.509 -0.241 0.000) 3.518 5.537 ( 4.396 0.594 -0.000) 4.436 5.830 ( -1.420 0.646 0.000) 1.560 ======================= Grid point 522 (101/104) ======================= q-point: (-0.36 -0.50 0.14) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 4.63e-04 2.72e-04 Number of triplets: 399 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.358 ( -0.000 4.877 0.000) 4.877 1.532 ( -0.000 10.198 0.000) 10.198 4.039 ( 0.000 -6.343 0.000) 6.343 5.042 ( 0.000 -3.865 0.000) 3.865 5.586 ( -0.000 0.664 0.000) 0.664 5.738 ( -0.000 4.045 0.000) 4.045 ======================= Grid point 713 (102/104) ======================= q-point: ( 0.64 0.43 0.21) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 4.63e-04 2.72e-04 Number of triplets: 735 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.410 ( -0.000 1.350 2.730) 3.046 1.691 ( -0.000 3.744 2.153) 4.319 3.821 ( -0.000 -0.089 7.621) 7.621 5.051 ( 0.000 -2.783 -5.508) 6.172 5.549 ( 0.000 -0.309 3.798) 3.810 5.814 ( -0.000 2.014 -0.416) 2.056 ======================= Grid point 714 (103/104) ======================= q-point: (-0.29 0.43 0.21) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 4.63e-04 2.72e-04 Number of triplets: 693 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.435 ( 1.718 0.000 1.718) 2.430 1.728 ( 1.530 0.000 1.530) 2.163 3.867 ( 2.530 0.000 2.530) 3.578 4.999 ( -2.402 -0.000 -2.402) 3.396 5.571 ( 2.272 0.000 2.272) 3.213 5.823 ( -0.477 0.000 -0.477) 0.674 ======================= Grid point 729 (104/104) ======================= q-point: (-0.29 -0.50 0.21) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 4.63e-04 2.72e-04 Number of triplets: 399 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.444 ( -0.000 2.045 0.000) 2.045 1.718 ( -0.000 4.603 0.000) 4.603 3.917 ( 0.000 -3.150 0.000) 3.150 4.978 ( 0.000 -1.452 0.000) 1.452 5.598 ( -0.000 0.291 0.000) 0.291 5.806 ( -0.000 1.529 0.000) 1.529 =================== 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 3/16464 10.0 388.390 388.390 388.390 0.000 -0.000 -0.000 3/16464 20.0 222.062 222.062 222.062 0.000 -0.000 -0.000 3/16464 30.0 178.708 178.708 178.708 0.000 -0.000 -0.000 3/16464 40.0 142.864 142.864 142.864 0.000 -0.000 -0.000 3/16464 50.0 114.845 114.845 114.845 0.000 -0.000 -0.000 3/16464 60.0 94.614 94.614 94.614 0.000 -0.000 -0.000 3/16464 70.0 80.192 80.192 80.192 0.000 -0.000 -0.000 3/16464 80.0 69.686 69.686 69.686 0.000 -0.000 -0.000 3/16464 90.0 61.782 61.782 61.782 0.000 -0.000 -0.000 3/16464 100.0 55.640 55.640 55.640 0.000 -0.000 -0.000 3/16464 110.0 50.728 50.728 50.728 0.000 -0.000 -0.000 3/16464 120.0 46.703 46.703 46.703 0.000 -0.000 -0.000 3/16464 130.0 43.336 43.336 43.336 0.000 -0.000 -0.000 3/16464 140.0 40.473 40.473 40.473 0.000 -0.000 -0.000 3/16464 150.0 38.002 38.002 38.002 0.000 -0.000 -0.000 3/16464 160.0 35.845 35.845 35.845 0.000 -0.000 -0.000 3/16464 170.0 33.942 33.942 33.942 0.000 -0.000 -0.000 3/16464 180.0 32.248 32.248 32.248 0.000 -0.000 -0.000 3/16464 190.0 30.729 30.729 30.729 0.000 -0.000 -0.000 3/16464 200.0 29.358 29.358 29.358 0.000 -0.000 -0.000 3/16464 210.0 28.113 28.113 28.113 0.000 -0.000 -0.000 3/16464 220.0 26.976 26.976 26.976 0.000 -0.000 -0.000 3/16464 230.0 25.934 25.934 25.934 0.000 -0.000 -0.000 3/16464 240.0 24.974 24.974 24.974 0.000 -0.000 -0.000 3/16464 250.0 24.087 24.087 24.087 0.000 -0.000 -0.000 3/16464 260.0 23.264 23.264 23.264 0.000 -0.000 -0.000 3/16464 270.0 22.498 22.498 22.498 0.000 -0.000 -0.000 3/16464 280.0 21.784 21.784 21.784 0.000 -0.000 -0.000 3/16464 290.0 21.115 21.115 21.115 0.000 -0.000 -0.000 3/16464 300.0 20.488 20.488 20.488 0.000 -0.000 -0.000 3/16464 310.0 19.899 19.899 19.899 0.000 -0.000 -0.000 3/16464 320.0 19.345 19.345 19.345 0.000 -0.000 -0.000 3/16464 330.0 18.821 18.821 18.821 0.000 -0.000 -0.000 3/16464 340.0 18.326 18.326 18.326 0.000 -0.000 -0.000 3/16464 350.0 17.857 17.857 17.857 0.000 -0.000 -0.000 3/16464 360.0 17.413 17.413 17.413 0.000 -0.000 -0.000 3/16464 370.0 16.991 16.991 16.991 0.000 -0.000 -0.000 3/16464 380.0 16.589 16.589 16.589 0.000 -0.000 -0.000 3/16464 390.0 16.207 16.207 16.207 0.000 -0.000 -0.000 3/16464 400.0 15.842 15.842 15.842 0.000 -0.000 -0.000 3/16464 410.0 15.493 15.493 15.493 0.000 -0.000 -0.000 3/16464 420.0 15.161 15.161 15.161 0.000 -0.000 -0.000 3/16464 430.0 14.842 14.842 14.842 0.000 -0.000 -0.000 3/16464 440.0 14.537 14.537 14.537 0.000 -0.000 -0.000 3/16464 450.0 14.244 14.244 14.244 0.000 -0.000 -0.000 3/16464 460.0 13.964 13.964 13.964 0.000 -0.000 -0.000 3/16464 470.0 13.694 13.694 13.694 0.000 -0.000 -0.000 3/16464 480.0 13.435 13.435 13.435 0.000 -0.000 -0.000 3/16464 490.0 13.185 13.185 13.185 0.000 -0.000 -0.000 3/16464 500.0 12.945 12.945 12.945 0.000 -0.000 -0.000 3/16464 510.0 12.714 12.714 12.714 0.000 -0.000 -0.000 3/16464 520.0 12.491 12.491 12.491 0.000 -0.000 -0.000 3/16464 530.0 12.275 12.275 12.275 0.000 -0.000 -0.000 3/16464 540.0 12.067 12.067 12.067 0.000 -0.000 -0.000 3/16464 550.0 11.867 11.867 11.867 0.000 -0.000 -0.000 3/16464 560.0 11.673 11.673 11.673 0.000 -0.000 -0.000 3/16464 570.0 11.485 11.485 11.485 0.000 -0.000 -0.000 3/16464 580.0 11.303 11.303 11.303 0.000 -0.000 -0.000 3/16464 590.0 11.127 11.127 11.127 0.000 -0.000 -0.000 3/16464 600.0 10.956 10.956 10.956 0.000 -0.000 -0.000 3/16464 610.0 10.791 10.791 10.791 0.000 -0.000 -0.000 3/16464 620.0 10.631 10.631 10.631 0.000 -0.000 -0.000 3/16464 630.0 10.475 10.475 10.475 0.000 -0.000 -0.000 3/16464 640.0 10.324 10.324 10.324 0.000 -0.000 -0.000 3/16464 650.0 10.177 10.177 10.177 0.000 -0.000 -0.000 3/16464 660.0 10.035 10.035 10.035 0.000 -0.000 -0.000 3/16464 670.0 9.896 9.896 9.896 0.000 -0.000 -0.000 3/16464 680.0 9.762 9.762 9.762 0.000 -0.000 -0.000 3/16464 690.0 9.631 9.631 9.631 0.000 -0.000 -0.000 3/16464 700.0 9.503 9.503 9.503 0.000 -0.000 -0.000 3/16464 710.0 9.379 9.379 9.379 0.000 -0.000 -0.000 3/16464 720.0 9.258 9.258 9.258 0.000 -0.000 -0.000 3/16464 730.0 9.140 9.140 9.140 0.000 -0.000 -0.000 3/16464 740.0 9.025 9.025 9.025 0.000 -0.000 -0.000 3/16464 750.0 8.913 8.913 8.913 0.000 -0.000 -0.000 3/16464 760.0 8.804 8.804 8.804 0.000 -0.000 -0.000 3/16464 770.0 8.698 8.698 8.698 0.000 -0.000 -0.000 3/16464 780.0 8.594 8.594 8.594 0.000 -0.000 -0.000 3/16464 790.0 8.492 8.492 8.492 0.000 -0.000 -0.000 3/16464 800.0 8.393 8.393 8.393 0.000 -0.000 -0.000 3/16464 810.0 8.296 8.296 8.296 0.000 -0.000 -0.000 3/16464 820.0 8.202 8.202 8.202 0.000 -0.000 -0.000 3/16464 830.0 8.109 8.109 8.109 0.000 -0.000 -0.000 3/16464 840.0 8.019 8.019 8.019 0.000 -0.000 -0.000 3/16464 850.0 7.931 7.931 7.931 0.000 -0.000 -0.000 3/16464 860.0 7.844 7.844 7.844 0.000 -0.000 -0.000 3/16464 870.0 7.760 7.760 7.760 0.000 -0.000 -0.000 3/16464 880.0 7.677 7.677 7.677 0.000 -0.000 -0.000 3/16464 890.0 7.596 7.596 7.596 0.000 -0.000 -0.000 3/16464 900.0 7.517 7.517 7.517 0.000 -0.000 -0.000 3/16464 910.0 7.439 7.439 7.439 0.000 -0.000 -0.000 3/16464 920.0 7.363 7.363 7.363 0.000 -0.000 -0.000 3/16464 930.0 7.289 7.289 7.289 0.000 -0.000 -0.000 3/16464 940.0 7.216 7.216 7.216 0.000 -0.000 -0.000 3/16464 950.0 7.144 7.144 7.144 0.000 -0.000 -0.000 3/16464 960.0 7.074 7.074 7.074 0.000 -0.000 -0.000 3/16464 970.0 7.006 7.006 7.006 0.000 -0.000 -0.000 3/16464 980.0 6.938 6.938 6.938 0.000 -0.000 -0.000 3/16464 990.0 6.872 6.872 6.872 0.000 -0.000 -0.000 3/16464 1000.0 6.807 6.807 6.807 0.000 -0.000 -0.000 3/16464 Thermal conductivity related properties were written into "kappa-m141414.hdf5". Summary of calculation was written in "phono3py.yaml". -------------------------[time 2026-01-07 19:12:55]------------------------- _ ___ _ __ __| | / _ \ '_ \ / _` | | __/ | | | (_| | \___|_| |_|\__,_|