----------------------------- ------- calculate fc2 ------- ----------------------------- _ _ __ | |__ ___ _ __ ___ _ __ _ _ | '_ \| '_ \ / _ \| '_ \ / _ \ | '_ \| | | | | |_) | | | | (_) | | | | (_) || |_) | |_| | | .__/|_| |_|\___/|_| |_|\___(_) .__/ \__, | |_| |_| |___/ 2.47.1 -------------------------[time 2026-01-09 04:14:33]------------------------- 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 3.058207434999999 3.058207434999999 b 3.058207434999999 0.000000000000000 3.058207434999999 c 3.058207434999999 3.058207434999999 0.000000000000000 Atomic positions (fractional): *1 Ag 0.00000000000000 0.00000000000000 0.00000000000000 107.868 *2 Br 0.75000000000000 0.75000000000000 0.75000000000000 79.904 -------------------------------- unit cell --------------------------------- Lattice vectors: a 6.116414869999999 0.000000000000000 0.000000000000000 b 0.000000000000000 6.116414869999999 0.000000000000000 c 0.000000000000000 0.000000000000000 6.116414869999999 Atomic positions (fractional): *1 Ag 0.00000000000000 0.00000000000000 0.00000000000000 107.868 > 1 2 Ag 0.00000000000000 0.50000000000000 0.50000000000000 107.868 > 1 3 Ag 0.50000000000000 0.00000000000000 0.50000000000000 107.868 > 1 4 Ag 0.50000000000000 0.50000000000000 0.00000000000000 107.868 > 1 *5 Br 0.25000000000000 0.25000000000000 0.75000000000000 79.904 > 2 6 Br 0.25000000000000 0.75000000000000 0.25000000000000 79.904 > 2 7 Br 0.75000000000000 0.25000000000000 0.25000000000000 79.904 > 2 8 Br 0.75000000000000 0.75000000000000 0.75000000000000 79.904 > 2 -------------------------------- super cell -------------------------------- Lattice vectors: a 12.232829739999998 0.000000000000000 0.000000000000000 b 0.000000000000000 12.232829739999998 0.000000000000000 c 0.000000000000000 0.000000000000000 12.232829739999998 Atomic positions (fractional): *1 Ag 0.00000000000000 0.00000000000000 0.00000000000000 107.868 > 1 2 Ag 0.50000000000000 0.00000000000000 0.00000000000000 107.868 > 1 3 Ag 0.00000000000000 0.50000000000000 0.00000000000000 107.868 > 1 4 Ag 0.50000000000000 0.50000000000000 0.00000000000000 107.868 > 1 5 Ag 0.00000000000000 0.00000000000000 0.50000000000000 107.868 > 1 6 Ag 0.50000000000000 0.00000000000000 0.50000000000000 107.868 > 1 7 Ag 0.00000000000000 0.50000000000000 0.50000000000000 107.868 > 1 8 Ag 0.50000000000000 0.50000000000000 0.50000000000000 107.868 > 1 9 Ag 0.00000000000000 0.25000000000000 0.25000000000000 107.868 > 1 10 Ag 0.50000000000000 0.25000000000000 0.25000000000000 107.868 > 1 11 Ag 0.00000000000000 0.75000000000000 0.25000000000000 107.868 > 1 12 Ag 0.50000000000000 0.75000000000000 0.25000000000000 107.868 > 1 13 Ag 0.00000000000000 0.25000000000000 0.75000000000000 107.868 > 1 14 Ag 0.50000000000000 0.25000000000000 0.75000000000000 107.868 > 1 15 Ag 0.00000000000000 0.75000000000000 0.75000000000000 107.868 > 1 16 Ag 0.50000000000000 0.75000000000000 0.75000000000000 107.868 > 1 17 Ag 0.25000000000000 0.00000000000000 0.25000000000000 107.868 > 1 18 Ag 0.75000000000000 0.00000000000000 0.25000000000000 107.868 > 1 19 Ag 0.25000000000000 0.50000000000000 0.25000000000000 107.868 > 1 20 Ag 0.75000000000000 0.50000000000000 0.25000000000000 107.868 > 1 21 Ag 0.25000000000000 0.00000000000000 0.75000000000000 107.868 > 1 22 Ag 0.75000000000000 0.00000000000000 0.75000000000000 107.868 > 1 23 Ag 0.25000000000000 0.50000000000000 0.75000000000000 107.868 > 1 24 Ag 0.75000000000000 0.50000000000000 0.75000000000000 107.868 > 1 25 Ag 0.25000000000000 0.25000000000000 0.00000000000000 107.868 > 1 26 Ag 0.75000000000000 0.25000000000000 0.00000000000000 107.868 > 1 27 Ag 0.25000000000000 0.75000000000000 0.00000000000000 107.868 > 1 28 Ag 0.75000000000000 0.75000000000000 0.00000000000000 107.868 > 1 29 Ag 0.25000000000000 0.25000000000000 0.50000000000000 107.868 > 1 30 Ag 0.75000000000000 0.25000000000000 0.50000000000000 107.868 > 1 31 Ag 0.25000000000000 0.75000000000000 0.50000000000000 107.868 > 1 32 Ag 0.75000000000000 0.75000000000000 0.50000000000000 107.868 > 1 *33 Br 0.12500000000000 0.12500000000000 0.37500000000000 79.904 > 2 34 Br 0.62500000000000 0.12500000000000 0.37500000000000 79.904 > 2 35 Br 0.12500000000000 0.62500000000000 0.37500000000000 79.904 > 2 36 Br 0.62500000000000 0.62500000000000 0.37500000000000 79.904 > 2 37 Br 0.12500000000000 0.12500000000000 0.87500000000000 79.904 > 2 38 Br 0.62500000000000 0.12500000000000 0.87500000000000 79.904 > 2 39 Br 0.12500000000000 0.62500000000000 0.87500000000000 79.904 > 2 40 Br 0.62500000000000 0.62500000000000 0.87500000000000 79.904 > 2 41 Br 0.12500000000000 0.37500000000000 0.12500000000000 79.904 > 2 42 Br 0.62500000000000 0.37500000000000 0.12500000000000 79.904 > 2 43 Br 0.12500000000000 0.87500000000000 0.12500000000000 79.904 > 2 44 Br 0.62500000000000 0.87500000000000 0.12500000000000 79.904 > 2 45 Br 0.12500000000000 0.37500000000000 0.62500000000000 79.904 > 2 46 Br 0.62500000000000 0.37500000000000 0.62500000000000 79.904 > 2 47 Br 0.12500000000000 0.87500000000000 0.62500000000000 79.904 > 2 48 Br 0.62500000000000 0.87500000000000 0.62500000000000 79.904 > 2 49 Br 0.37500000000000 0.12500000000000 0.12500000000000 79.904 > 2 50 Br 0.87500000000000 0.12500000000000 0.12500000000000 79.904 > 2 51 Br 0.37500000000000 0.62500000000000 0.12500000000000 79.904 > 2 52 Br 0.87500000000000 0.62500000000000 0.12500000000000 79.904 > 2 53 Br 0.37500000000000 0.12500000000000 0.62500000000000 79.904 > 2 54 Br 0.87500000000000 0.12500000000000 0.62500000000000 79.904 > 2 55 Br 0.37500000000000 0.62500000000000 0.62500000000000 79.904 > 2 56 Br 0.87500000000000 0.62500000000000 0.62500000000000 79.904 > 2 57 Br 0.37500000000000 0.37500000000000 0.37500000000000 79.904 > 2 58 Br 0.87500000000000 0.37500000000000 0.37500000000000 79.904 > 2 59 Br 0.37500000000000 0.87500000000000 0.37500000000000 79.904 > 2 60 Br 0.87500000000000 0.87500000000000 0.37500000000000 79.904 > 2 61 Br 0.37500000000000 0.37500000000000 0.87500000000000 79.904 > 2 62 Br 0.87500000000000 0.37500000000000 0.87500000000000 79.904 > 2 63 Br 0.37500000000000 0.87500000000000 0.87500000000000 79.904 > 2 64 Br 0.87500000000000 0.87500000000000 0.87500000000000 79.904 > 2 ---------------------------------------------------------------------------- NAC parameters were read from "phonopy_mlp_eval_fc2_dataset.yaml.xz". --------------------------- Dielectric constant ---------------------------- 5.1060159 0.0000000 0.0000000 0.0000000 5.1060159 0.0000000 0.0000000 0.0000000 5.1060159 -------------------------- Born effective charges -------------------------- 1 Ag 1.2814768 0.0000000 0.0000000 0.0000000 1.2814768 0.0000000 0.0000000 0.0000000 1.2814768 2 Br -1.2814768 0.0000000 0.0000000 0.0000000 -1.2814768 0.0000000 0.0000000 0.0000000 -1.2814768 ---------------------------------------------------------------------------- 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: 0.011 Solver: Calculate X.T @ X and X.T @ y (disp @ compr @ eigvecs).T @ (disp @ compr @ eigvecs): 0.013 --------------------------------- 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 2026-01-09 04:14:36]------------------------- _ ___ _ __ __| | / _ \ '_ \ / _` | | __/ | | | (_| | \___|_| |_|\__,_| ---------------------------- ------ calculate fc3 ------- ---------------------------- _ _____ _ __ | |__ ___ _ __ ___|___ / _ __ _ _ | '_ \| '_ \ / _ \| '_ \ / _ \ |_ \| '_ \| | | | | |_) | | | | (_) | | | | (_) |__) | |_) | |_| | | .__/|_| |_|\___/|_| |_|\___/____/| .__/ \__, | |_| |_| |___/ 3.23.0 -------------------------[time 2026-01-09 04:14:36]------------------------- 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 3.058207434999999 3.058207434999999 b 3.058207434999999 0.000000000000000 3.058207434999999 c 3.058207434999999 3.058207434999999 0.000000000000000 Atomic positions (fractional): 1 Ag 0.00000000000000 0.00000000000000 0.00000000000000 107.868 2 Br 0.75000000000000 0.75000000000000 0.75000000000000 79.904 -------------------------------- supercell --------------------------------- Lattice vectors: a 12.232829739999998 0.000000000000000 0.000000000000000 b 0.000000000000000 12.232829739999998 0.000000000000000 c 0.000000000000000 0.000000000000000 12.232829739999998 Atomic positions (fractional): 1 Ag 0.00000000000000 0.00000000000000 0.00000000000000 107.868 > 1 2 Ag 0.50000000000000 0.00000000000000 0.00000000000000 107.868 > 1 3 Ag 0.00000000000000 0.50000000000000 0.00000000000000 107.868 > 1 4 Ag 0.50000000000000 0.50000000000000 0.00000000000000 107.868 > 1 5 Ag 0.00000000000000 0.00000000000000 0.50000000000000 107.868 > 1 6 Ag 0.50000000000000 0.00000000000000 0.50000000000000 107.868 > 1 7 Ag 0.00000000000000 0.50000000000000 0.50000000000000 107.868 > 1 8 Ag 0.50000000000000 0.50000000000000 0.50000000000000 107.868 > 1 9 Ag 0.00000000000000 0.25000000000000 0.25000000000000 107.868 > 1 10 Ag 0.50000000000000 0.25000000000000 0.25000000000000 107.868 > 1 11 Ag 0.00000000000000 0.75000000000000 0.25000000000000 107.868 > 1 12 Ag 0.50000000000000 0.75000000000000 0.25000000000000 107.868 > 1 13 Ag 0.00000000000000 0.25000000000000 0.75000000000000 107.868 > 1 14 Ag 0.50000000000000 0.25000000000000 0.75000000000000 107.868 > 1 15 Ag 0.00000000000000 0.75000000000000 0.75000000000000 107.868 > 1 16 Ag 0.50000000000000 0.75000000000000 0.75000000000000 107.868 > 1 17 Ag 0.25000000000000 0.00000000000000 0.25000000000000 107.868 > 1 18 Ag 0.75000000000000 0.00000000000000 0.25000000000000 107.868 > 1 19 Ag 0.25000000000000 0.50000000000000 0.25000000000000 107.868 > 1 20 Ag 0.75000000000000 0.50000000000000 0.25000000000000 107.868 > 1 21 Ag 0.25000000000000 0.00000000000000 0.75000000000000 107.868 > 1 22 Ag 0.75000000000000 0.00000000000000 0.75000000000000 107.868 > 1 23 Ag 0.25000000000000 0.50000000000000 0.75000000000000 107.868 > 1 24 Ag 0.75000000000000 0.50000000000000 0.75000000000000 107.868 > 1 25 Ag 0.25000000000000 0.25000000000000 0.00000000000000 107.868 > 1 26 Ag 0.75000000000000 0.25000000000000 0.00000000000000 107.868 > 1 27 Ag 0.25000000000000 0.75000000000000 0.00000000000000 107.868 > 1 28 Ag 0.75000000000000 0.75000000000000 0.00000000000000 107.868 > 1 29 Ag 0.25000000000000 0.25000000000000 0.50000000000000 107.868 > 1 30 Ag 0.75000000000000 0.25000000000000 0.50000000000000 107.868 > 1 31 Ag 0.25000000000000 0.75000000000000 0.50000000000000 107.868 > 1 32 Ag 0.75000000000000 0.75000000000000 0.50000000000000 107.868 > 1 33 Br 0.12500000000000 0.12500000000000 0.37500000000000 79.904 > 33 34 Br 0.62500000000000 0.12500000000000 0.37500000000000 79.904 > 33 35 Br 0.12500000000000 0.62500000000000 0.37500000000000 79.904 > 33 36 Br 0.62500000000000 0.62500000000000 0.37500000000000 79.904 > 33 37 Br 0.12500000000000 0.12500000000000 0.87500000000000 79.904 > 33 38 Br 0.62500000000000 0.12500000000000 0.87500000000000 79.904 > 33 39 Br 0.12500000000000 0.62500000000000 0.87500000000000 79.904 > 33 40 Br 0.62500000000000 0.62500000000000 0.87500000000000 79.904 > 33 41 Br 0.12500000000000 0.37500000000000 0.12500000000000 79.904 > 33 42 Br 0.62500000000000 0.37500000000000 0.12500000000000 79.904 > 33 43 Br 0.12500000000000 0.87500000000000 0.12500000000000 79.904 > 33 44 Br 0.62500000000000 0.87500000000000 0.12500000000000 79.904 > 33 45 Br 0.12500000000000 0.37500000000000 0.62500000000000 79.904 > 33 46 Br 0.62500000000000 0.37500000000000 0.62500000000000 79.904 > 33 47 Br 0.12500000000000 0.87500000000000 0.62500000000000 79.904 > 33 48 Br 0.62500000000000 0.87500000000000 0.62500000000000 79.904 > 33 49 Br 0.37500000000000 0.12500000000000 0.12500000000000 79.904 > 33 50 Br 0.87500000000000 0.12500000000000 0.12500000000000 79.904 > 33 51 Br 0.37500000000000 0.62500000000000 0.12500000000000 79.904 > 33 52 Br 0.87500000000000 0.62500000000000 0.12500000000000 79.904 > 33 53 Br 0.37500000000000 0.12500000000000 0.62500000000000 79.904 > 33 54 Br 0.87500000000000 0.12500000000000 0.62500000000000 79.904 > 33 55 Br 0.37500000000000 0.62500000000000 0.62500000000000 79.904 > 33 56 Br 0.87500000000000 0.62500000000000 0.62500000000000 79.904 > 33 57 Br 0.37500000000000 0.37500000000000 0.37500000000000 79.904 > 33 58 Br 0.87500000000000 0.37500000000000 0.37500000000000 79.904 > 33 59 Br 0.37500000000000 0.87500000000000 0.37500000000000 79.904 > 33 60 Br 0.87500000000000 0.87500000000000 0.37500000000000 79.904 > 33 61 Br 0.37500000000000 0.37500000000000 0.87500000000000 79.904 > 33 62 Br 0.87500000000000 0.37500000000000 0.87500000000000 79.904 > 33 63 Br 0.37500000000000 0.87500000000000 0.87500000000000 79.904 > 33 64 Br 0.87500000000000 0.87500000000000 0.87500000000000 79.904 > 33 ---------------------------------------------------------------------------- NAC parameters were read from "phono3py_mlp_eval_fc3_disp.yaml.xz". --------------------------- Dielectric constant ---------------------------- 5.1060159 0.0000000 0.0000000 0.0000000 5.1060159 0.0000000 0.0000000 0.0000000 5.1060159 -------------------------- Born effective charges -------------------------- 1 Ag 1.2814768 0.0000000 0.0000000 0.0000000 1.2814768 0.0000000 0.0000000 0.0000000 1.2814768 2 Br -1.2814768 0.0000000 0.0000000 0.0000000 -1.2814768 0.0000000 0.0000000 0.0000000 -1.2814768 ---------------------------------------------------------------------------- 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: 0.00000008 (xyz) 0.00000008 (xyz) 0.00000008 (xyz) fc3 was written into "fc3.hdf5". Max drift of fc2: 0.00000000 (xx) 0.00000000 (xx) fc2 was written into "fc2.hdf5". --------------------------- Calculation settings --------------------------- Non-analytical term correction (NAC): True NAC unit conversion factor: 14.39965 BZ integration: Tetrahedron-method Temperatures: 0.0 300.0 Cutoff frequency: 0.01 Frequency conversion factor to THz: 15.63330 ----------- None of ph-ph interaction calculation was performed. ----------- Summary of calculation was written in "phono3py.yaml". -------------------------[time 2026-01-09 04:14:37]------------------------- _ ___ _ __ __| | / _ \ '_ \ / _` | | __/ | | | (_| | \___|_| |_|\__,_| ---------------------------- ------ calculate LTC ------- ---------------------------- _ _____ _ __ | |__ ___ _ __ ___|___ / _ __ _ _ | '_ \| '_ \ / _ \| '_ \ / _ \ |_ \| '_ \| | | | | |_) | | | | (_) | | | | (_) |__) | |_) | |_| | | .__/|_| |_|\___/|_| |_|\___/____/| .__/ \__, | |_| |_| |___/ 3.23.0 -------------------------[time 2026-01-09 04:14:37]------------------------- 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 3.058207434999999 3.058207434999999 b 3.058207434999999 0.000000000000000 3.058207434999999 c 3.058207434999999 3.058207434999999 0.000000000000000 Atomic positions (fractional): 1 Ag 0.00000000000000 0.00000000000000 0.00000000000000 107.868 2 Br 0.75000000000000 0.75000000000000 0.75000000000000 79.904 -------------------------------- supercell --------------------------------- Lattice vectors: a 12.232829739999998 0.000000000000000 0.000000000000000 b 0.000000000000000 12.232829739999998 0.000000000000000 c 0.000000000000000 0.000000000000000 12.232829739999998 Atomic positions (fractional): 1 Ag 0.00000000000000 0.00000000000000 0.00000000000000 107.868 > 1 2 Ag 0.50000000000000 0.00000000000000 0.00000000000000 107.868 > 1 3 Ag 0.00000000000000 0.50000000000000 0.00000000000000 107.868 > 1 4 Ag 0.50000000000000 0.50000000000000 0.00000000000000 107.868 > 1 5 Ag 0.00000000000000 0.00000000000000 0.50000000000000 107.868 > 1 6 Ag 0.50000000000000 0.00000000000000 0.50000000000000 107.868 > 1 7 Ag 0.00000000000000 0.50000000000000 0.50000000000000 107.868 > 1 8 Ag 0.50000000000000 0.50000000000000 0.50000000000000 107.868 > 1 9 Ag 0.00000000000000 0.25000000000000 0.25000000000000 107.868 > 1 10 Ag 0.50000000000000 0.25000000000000 0.25000000000000 107.868 > 1 11 Ag 0.00000000000000 0.75000000000000 0.25000000000000 107.868 > 1 12 Ag 0.50000000000000 0.75000000000000 0.25000000000000 107.868 > 1 13 Ag 0.00000000000000 0.25000000000000 0.75000000000000 107.868 > 1 14 Ag 0.50000000000000 0.25000000000000 0.75000000000000 107.868 > 1 15 Ag 0.00000000000000 0.75000000000000 0.75000000000000 107.868 > 1 16 Ag 0.50000000000000 0.75000000000000 0.75000000000000 107.868 > 1 17 Ag 0.25000000000000 0.00000000000000 0.25000000000000 107.868 > 1 18 Ag 0.75000000000000 0.00000000000000 0.25000000000000 107.868 > 1 19 Ag 0.25000000000000 0.50000000000000 0.25000000000000 107.868 > 1 20 Ag 0.75000000000000 0.50000000000000 0.25000000000000 107.868 > 1 21 Ag 0.25000000000000 0.00000000000000 0.75000000000000 107.868 > 1 22 Ag 0.75000000000000 0.00000000000000 0.75000000000000 107.868 > 1 23 Ag 0.25000000000000 0.50000000000000 0.75000000000000 107.868 > 1 24 Ag 0.75000000000000 0.50000000000000 0.75000000000000 107.868 > 1 25 Ag 0.25000000000000 0.25000000000000 0.00000000000000 107.868 > 1 26 Ag 0.75000000000000 0.25000000000000 0.00000000000000 107.868 > 1 27 Ag 0.25000000000000 0.75000000000000 0.00000000000000 107.868 > 1 28 Ag 0.75000000000000 0.75000000000000 0.00000000000000 107.868 > 1 29 Ag 0.25000000000000 0.25000000000000 0.50000000000000 107.868 > 1 30 Ag 0.75000000000000 0.25000000000000 0.50000000000000 107.868 > 1 31 Ag 0.25000000000000 0.75000000000000 0.50000000000000 107.868 > 1 32 Ag 0.75000000000000 0.75000000000000 0.50000000000000 107.868 > 1 33 Br 0.12500000000000 0.12500000000000 0.37500000000000 79.904 > 33 34 Br 0.62500000000000 0.12500000000000 0.37500000000000 79.904 > 33 35 Br 0.12500000000000 0.62500000000000 0.37500000000000 79.904 > 33 36 Br 0.62500000000000 0.62500000000000 0.37500000000000 79.904 > 33 37 Br 0.12500000000000 0.12500000000000 0.87500000000000 79.904 > 33 38 Br 0.62500000000000 0.12500000000000 0.87500000000000 79.904 > 33 39 Br 0.12500000000000 0.62500000000000 0.87500000000000 79.904 > 33 40 Br 0.62500000000000 0.62500000000000 0.87500000000000 79.904 > 33 41 Br 0.12500000000000 0.37500000000000 0.12500000000000 79.904 > 33 42 Br 0.62500000000000 0.37500000000000 0.12500000000000 79.904 > 33 43 Br 0.12500000000000 0.87500000000000 0.12500000000000 79.904 > 33 44 Br 0.62500000000000 0.87500000000000 0.12500000000000 79.904 > 33 45 Br 0.12500000000000 0.37500000000000 0.62500000000000 79.904 > 33 46 Br 0.62500000000000 0.37500000000000 0.62500000000000 79.904 > 33 47 Br 0.12500000000000 0.87500000000000 0.62500000000000 79.904 > 33 48 Br 0.62500000000000 0.87500000000000 0.62500000000000 79.904 > 33 49 Br 0.37500000000000 0.12500000000000 0.12500000000000 79.904 > 33 50 Br 0.87500000000000 0.12500000000000 0.12500000000000 79.904 > 33 51 Br 0.37500000000000 0.62500000000000 0.12500000000000 79.904 > 33 52 Br 0.87500000000000 0.62500000000000 0.12500000000000 79.904 > 33 53 Br 0.37500000000000 0.12500000000000 0.62500000000000 79.904 > 33 54 Br 0.87500000000000 0.12500000000000 0.62500000000000 79.904 > 33 55 Br 0.37500000000000 0.62500000000000 0.62500000000000 79.904 > 33 56 Br 0.87500000000000 0.62500000000000 0.62500000000000 79.904 > 33 57 Br 0.37500000000000 0.37500000000000 0.37500000000000 79.904 > 33 58 Br 0.87500000000000 0.37500000000000 0.37500000000000 79.904 > 33 59 Br 0.37500000000000 0.87500000000000 0.37500000000000 79.904 > 33 60 Br 0.87500000000000 0.87500000000000 0.37500000000000 79.904 > 33 61 Br 0.37500000000000 0.37500000000000 0.87500000000000 79.904 > 33 62 Br 0.87500000000000 0.37500000000000 0.87500000000000 79.904 > 33 63 Br 0.37500000000000 0.87500000000000 0.87500000000000 79.904 > 33 64 Br 0.87500000000000 0.87500000000000 0.87500000000000 79.904 > 33 ---------------------------------------------------------------------------- NAC parameters were read from "phono3py.yaml". --------------------------- Dielectric constant ---------------------------- 5.1060159 0.0000000 0.0000000 0.0000000 5.1060159 0.0000000 0.0000000 0.0000000 5.1060159 -------------------------- Born effective charges -------------------------- 1 Ag 1.2814768 0.0000000 0.0000000 0.0000000 1.2814768 0.0000000 0.0000000 0.0000000 1.2814768 2 Br -1.2814768 0.0000000 0.0000000 0.0000000 -1.2814768 0.0000000 0.0000000 0.0000000 -1.2814768 ---------------------------------------------------------------------------- fc3 was read from "fc3.hdf5". fc2 was read from "fc2.hdf5". ----------------------------- Force constants ------------------------------ Max drift of fc3: 0.00000008 (xyz) 0.00000008 (xyz) 0.00000008 (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: 0.25 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: 8.58e-05 1.56e-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 3.566 ( 0.000 0.000 -0.000) 0.000 3.566 ( 0.000 0.000 0.000) 0.000 3.566 ( 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: 8.58e-05 1.56e-04 Number of triplets: 280 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.171 ( -4.568 4.568 4.568) 7.913 0.171 ( -4.568 4.568 4.568) 7.913 0.619 ( -17.149 17.149 17.149) 29.703 3.591 ( -1.429 1.429 1.429) 2.475 3.591 ( -1.429 1.429 1.429) 2.475 4.269 ( -0.657 0.657 0.657) 1.138 ======================= Grid point 2 (3/104) ======================= q-point: ( 0.14 0.00 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 8.58e-05 1.56e-04 Number of triplets: 288 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.311 ( -3.284 3.284 3.284) 5.688 0.311 ( -3.284 3.284 3.284) 5.688 1.185 ( -14.973 14.973 14.973) 25.934 3.660 ( -2.393 2.393 2.393) 4.144 3.660 ( -2.393 2.393 2.393) 4.144 4.304 ( -1.333 1.333 1.333) 2.310 ======================= Grid point 3 (4/104) ======================= q-point: ( 0.21 0.00 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 8.58e-05 1.56e-04 Number of triplets: 280 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.397 ( -1.625 1.625 1.625) 2.815 0.397 ( -1.625 1.625 1.625) 2.815 1.658 ( -11.908 11.908 11.908) 20.625 3.751 ( -2.658 2.658 2.658) 4.604 3.751 ( -2.658 2.658 2.658) 4.604 4.362 ( -1.904 1.904 1.904) 3.299 ======================= Grid point 4 (5/104) ======================= q-point: ( 0.29 0.00 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 8.58e-05 1.56e-04 Number of triplets: 288 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.426 ( -0.087 0.087 0.087) 0.152 0.426 ( -0.087 0.087 0.087) 0.152 2.017 ( -8.617 8.617 8.617) 14.924 3.839 ( -2.304 2.304 2.304) 3.990 3.839 ( -2.304 2.304 2.304) 3.990 4.433 ( -2.099 2.099 2.099) 3.636 ======================= Grid point 5 (6/104) ======================= q-point: ( 0.36 0.00 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 8.58e-05 1.56e-04 Number of triplets: 280 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.410 ( 0.870 -0.870 -0.870) 1.507 0.410 ( 0.870 -0.870 -0.870) 1.507 2.264 ( -5.549 5.549 5.549) 9.612 3.908 ( -1.596 1.596 1.596) 2.765 3.908 ( -1.596 1.596 1.596) 2.765 4.502 ( -1.747 1.747 1.747) 3.025 ======================= Grid point 6 (7/104) ======================= q-point: ( 0.43 0.00 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 8.58e-05 1.56e-04 Number of triplets: 288 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.376 ( 0.884 -0.884 -0.884) 1.531 0.376 ( 0.884 -0.884 -0.884) 1.531 2.409 ( -2.731 2.731 2.731) 4.730 3.950 ( -0.791 0.791 0.791) 1.370 3.950 ( -0.791 0.791 0.791) 1.370 4.551 ( -0.965 0.965 0.965) 1.671 ======================= Grid point 7 (8/104) ======================= q-point: (-0.50 0.00 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 8.58e-05 1.56e-04 Number of triplets: 144 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.359 ( -0.000 0.000 0.000) 0.000 0.359 ( -0.000 0.000 0.000) 0.000 2.457 ( -0.000 0.000 0.000) 0.000 3.964 ( -0.000 0.000 0.000) 0.000 3.964 ( -0.000 0.000 0.000) 0.000 4.568 ( -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: 8.58e-05 1.56e-04 Number of triplets: 240 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.210 ( -0.000 0.000 8.292) 8.292 0.210 ( -0.000 0.000 8.292) 8.292 0.638 ( -0.000 0.000 26.830) 26.830 3.612 ( -0.000 0.000 3.880) 3.880 3.612 ( -0.000 0.000 3.880) 3.880 4.264 ( -0.000 0.000 0.485) 0.485 ======================= Grid point 17 (10/104) ======================= q-point: ( 0.14 0.07 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 8.58e-05 1.56e-04 Number of triplets: 735 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.321 ( -1.592 1.592 6.223) 6.618 0.400 ( -2.744 2.744 7.501) 8.445 1.057 ( -9.994 9.994 21.090) 25.388 3.667 ( -0.273 0.273 5.246) 5.260 3.678 ( -0.916 0.916 5.294) 5.451 4.285 ( -1.135 1.135 0.667) 1.738 ======================= Grid point 18 (11/104) ======================= q-point: ( 0.21 0.07 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 8.58e-05 1.56e-04 Number of triplets: 742 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.414 ( -1.094 1.094 4.017) 4.305 0.497 ( 1.776 -1.776 8.043) 8.426 1.526 ( -11.299 11.299 15.075) 21.967 3.744 ( -0.811 0.811 5.446) 5.566 3.770 ( -1.238 1.238 5.855) 6.111 4.331 ( -2.010 2.010 0.985) 3.009 ======================= Grid point 19 (12/104) ======================= q-point: ( 0.29 0.07 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 8.58e-05 1.56e-04 Number of triplets: 735 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.462 ( 0.175 -0.175 2.380) 2.393 0.517 ( 3.582 -3.582 6.448) 8.200 1.918 ( -9.069 9.069 11.037) 16.920 3.825 ( -0.960 0.960 4.688) 4.881 3.864 ( -0.929 0.929 5.532) 5.686 4.399 ( -2.511 2.511 1.318) 3.787 ======================= Grid point 20 (13/104) ======================= q-point: ( 0.36 0.07 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 8.58e-05 1.56e-04 Number of triplets: 742 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.464 ( 1.490 -1.490 1.435) 2.549 0.489 ( 4.175 -4.175 4.667) 7.527 2.206 ( -6.047 6.047 8.010) 11.717 3.895 ( -0.837 0.837 3.589) 3.779 3.937 ( -0.229 0.229 4.537) 4.548 4.473 ( -2.327 2.327 1.328) 3.549 ======================= Grid point 21 (14/104) ======================= q-point: ( 0.43 0.07 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 8.58e-05 1.56e-04 Number of triplets: 735 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.433 ( 2.272 -2.272 1.114) 3.401 0.444 ( 3.660 -3.660 3.972) 6.524 2.389 ( -2.981 2.981 5.429) 6.874 3.948 ( -0.464 0.464 2.788) 2.864 3.979 ( 0.530 -0.530 3.158) 3.246 4.532 ( -1.554 1.554 0.836) 2.351 ======================= Grid point 22 (15/104) ======================= q-point: ( 0.50 0.07 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 8.58e-05 1.56e-04 Number of triplets: 742 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.393 ( 2.031 -2.031 1.147) 3.093 0.425 ( 2.281 -2.281 4.982) 5.935 2.472 ( -0.022 0.022 2.788) 2.788 3.982 ( 0.227 -0.227 2.497) 2.517 3.987 ( 1.132 -1.132 1.644) 2.295 4.561 ( -0.531 0.531 -0.027) 0.751 ======================= Grid point 23 (16/104) ======================= q-point: (-0.43 0.07 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 8.58e-05 1.56e-04 Number of triplets: 735 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.373 ( 0.774 -0.774 1.065) 1.527 0.455 ( 1.257 -1.257 7.017) 7.238 2.455 ( 2.790 -2.790 -0.172) 3.949 3.966 ( 1.560 -1.560 0.176) 2.214 3.994 ( 1.261 -1.261 2.546) 3.109 4.555 ( 0.487 -0.487 -1.074) 1.276 ======================= Grid point 24 (17/104) ======================= q-point: (-0.36 0.07 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 8.58e-05 1.56e-04 Number of triplets: 742 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.380 ( -0.467 0.467 0.509) 0.833 0.518 ( 1.630 -1.630 8.875) 9.170 2.338 ( 5.461 -5.461 -3.469) 8.466 3.920 ( 1.927 -1.927 -1.080) 2.932 3.980 ( 2.569 -2.569 2.650) 4.497 4.515 ( 1.323 -1.323 -2.117) 2.825 ======================= Grid point 25 (18/104) ======================= q-point: (-0.29 0.07 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 8.58e-05 1.56e-04 Number of triplets: 735 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.396 ( -0.598 0.598 -0.404) 0.938 0.574 ( 3.258 -3.258 10.222) 11.213 2.118 ( 8.175 -8.175 -6.998) 13.514 3.852 ( 2.311 -2.311 -1.916) 3.788 3.935 ( 3.939 -3.939 2.558) 6.130 4.449 ( 1.747 -1.747 -2.793) 3.730 ======================= Grid point 26 (19/104) ======================= q-point: (-0.21 0.07 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 8.58e-05 1.56e-04 Number of triplets: 742 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.389 ( 0.492 -0.492 -1.275) 1.453 0.598 ( 5.540 -5.540 11.175) 13.647 1.791 ( 11.167 -11.167 -10.297) 18.852 3.770 ( 2.625 -2.625 -2.094) 4.262 3.857 ( 4.938 -4.938 2.042) 7.277 4.376 ( 1.650 -1.650 -2.622) 3.511 ======================= Grid point 27 (20/104) ======================= q-point: (-0.14 0.07 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 8.58e-05 1.56e-04 Number of triplets: 735 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.339 ( 2.340 -2.340 -1.525) 3.643 0.574 ( 7.683 -7.683 10.974) 15.443 1.361 ( 14.489 -14.489 -11.494) 23.494 3.686 ( 2.642 -2.642 -1.445) 4.006 3.757 ( 4.989 -4.989 1.081) 7.138 4.316 ( 1.282 -1.282 -1.513) 2.362 ======================= Grid point 28 (21/104) ======================= q-point: (-0.07 0.07 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 8.58e-05 1.56e-04 Number of triplets: 427 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.250 ( 4.236 -4.236 -0.000) 5.991 0.467 ( 8.845 -8.845 -0.000) 12.509 0.889 ( 17.761 -17.761 -0.000) 25.118 3.620 ( 2.154 -2.154 -0.000) 3.046 3.658 ( 3.844 -3.844 -0.000) 5.436 4.282 ( 0.936 -0.936 -0.000) 1.324 ======================= Grid point 31 (22/104) ======================= q-point: ( 0.14 0.14 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 8.58e-05 1.56e-04 Number of triplets: 244 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.374 ( -0.000 0.000 5.553) 5.553 0.374 ( -0.000 0.000 5.553) 5.553 1.242 ( -0.000 0.000 24.682) 24.682 3.738 ( -0.000 0.000 6.698) 6.698 3.738 ( -0.000 0.000 6.698) 6.698 4.278 ( -0.000 0.000 0.609) 0.609 ======================= Grid point 32 (23/104) ======================= q-point: ( 0.21 0.14 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 8.58e-05 1.56e-04 Number of triplets: 735 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.439 ( -0.690 0.690 3.663) 3.791 0.515 ( -4.929 4.929 2.860) 7.534 1.563 ( -3.821 3.821 21.431) 22.102 3.818 ( 0.250 -0.250 7.302) 7.311 3.828 ( -0.492 0.492 7.240) 7.274 4.300 ( -1.300 1.300 0.555) 1.921 ======================= Grid point 33 (24/104) ======================= q-point: ( 0.29 0.14 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 8.58e-05 1.56e-04 Number of triplets: 744 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.485 ( -0.413 0.413 1.979) 2.064 0.615 ( -0.953 0.953 2.222) 2.599 1.899 ( -5.537 5.537 16.471) 18.237 3.892 ( 0.553 -0.553 6.731) 6.776 3.922 ( -0.379 0.379 6.884) 6.905 4.352 ( -2.444 2.444 0.769) 3.541 ======================= Grid point 34 (25/104) ======================= q-point: ( 0.36 0.14 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 8.58e-05 1.56e-04 Number of triplets: 735 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.503 ( 0.445 -0.445 1.037) 1.213 0.621 ( 2.265 -2.265 2.229) 3.902 2.190 ( -4.857 4.857 12.200) 14.001 3.948 ( 0.655 -0.655 5.392) 5.471 3.999 ( 0.249 -0.249 5.845) 5.856 4.426 ( -2.811 2.811 1.021) 4.104 ======================= Grid point 35 (26/104) ======================= q-point: ( 0.43 0.14 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 8.58e-05 1.56e-04 Number of triplets: 744 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.491 ( 1.437 -1.437 0.846) 2.202 0.578 ( 3.435 -3.435 2.502) 5.465 2.403 ( -2.761 2.761 8.865) 9.687 3.991 ( 0.475 -0.475 4.304) 4.356 4.044 ( 1.116 -1.116 4.427) 4.700 4.497 ( -2.226 2.226 0.769) 3.240 ======================= Grid point 36 (27/104) ======================= q-point: ( 0.50 0.14 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 8.58e-05 1.56e-04 Number of triplets: 735 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.460 ( 2.100 -2.100 1.119) 3.174 0.539 ( 2.547 -2.547 3.554) 5.060 2.522 ( -0.004 0.004 5.826) 5.826 4.028 ( 0.433 -0.433 3.895) 3.943 4.051 ( 1.921 -1.921 2.893) 3.969 4.542 ( -1.145 1.145 -0.000) 1.619 ======================= Grid point 37 (28/104) ======================= q-point: (-0.43 0.14 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 8.58e-05 1.56e-04 Number of triplets: 744 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.425 ( 2.033 -2.033 1.393) 3.195 0.554 ( 0.561 -0.561 5.356) 5.414 2.537 ( 2.961 -2.961 2.647) 4.954 4.024 ( 2.488 -2.488 1.436) 3.801 4.060 ( 0.884 -0.884 3.996) 4.187 4.549 ( 0.021 -0.021 -1.066) 1.067 ======================= Grid point 38 (29/104) ======================= q-point: (-0.36 0.14 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 8.58e-05 1.56e-04 Number of triplets: 735 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.401 ( 1.232 -1.232 1.223) 2.129 0.630 ( -0.555 0.555 7.041) 7.085 2.446 ( 5.855 -5.855 -0.626) 8.303 3.971 ( 2.815 -2.815 0.220) 3.987 4.076 ( 1.914 -1.914 4.188) 4.987 4.517 ( 1.036 -1.036 -2.201) 2.644 ======================= Grid point 39 (30/104) ======================= q-point: (-0.29 0.14 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 8.58e-05 1.56e-04 Number of triplets: 744 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.394 ( 0.383 -0.383 0.552) 0.773 0.727 ( -0.019 0.019 7.802) 7.802 2.252 ( 8.650 -8.650 -3.504) 12.724 3.900 ( 2.993 -2.993 -0.557) 4.269 4.063 ( 3.381 -3.381 3.917) 6.181 4.454 ( 1.632 -1.632 -2.876) 3.688 ======================= Grid point 40 (31/104) ======================= q-point: (-0.21 0.14 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 8.58e-05 1.56e-04 Number of triplets: 735 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.390 ( 0.301 -0.301 -0.107) 0.438 0.796 ( 1.653 -1.653 6.511) 6.918 1.966 ( 11.482 -11.482 -4.594) 16.875 3.821 ( 3.078 -3.078 -0.680) 4.406 4.004 ( 4.901 -4.901 2.411) 7.338 4.384 ( 1.610 -1.610 -2.102) 3.099 ======================= Grid point 41 (32/104) ======================= q-point: (-0.14 0.14 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 8.58e-05 1.56e-04 Number of triplets: 428 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.373 ( 1.142 -1.142 -0.000) 1.615 0.777 ( 4.023 -4.023 -0.000) 5.689 1.632 ( 14.003 -14.003 -0.000) 19.803 3.745 ( 3.008 -3.008 -0.000) 4.254 3.893 ( 5.617 -5.617 -0.000) 7.944 4.337 ( 1.370 -1.370 -0.000) 1.938 ======================= Grid point 46 (33/104) ======================= q-point: ( 0.21 0.21 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 8.58e-05 1.56e-04 Number of triplets: 240 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.466 ( -0.000 0.000 2.281) 2.281 0.466 ( -0.000 0.000 2.281) 2.281 1.783 ( -0.000 0.000 21.434) 21.434 3.911 ( -0.000 0.000 7.786) 7.786 3.911 ( -0.000 0.000 7.786) 7.786 4.288 ( -0.000 0.000 0.208) 0.208 ======================= Grid point 47 (34/104) ======================= q-point: ( 0.29 0.21 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 8.58e-05 1.56e-04 Number of triplets: 735 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.490 ( -0.511 0.511 0.805) 1.082 0.546 ( -4.302 4.302 -0.018) 6.084 2.035 ( -1.293 1.293 18.763) 18.851 3.992 ( 0.782 -0.782 7.262) 7.346 4.002 ( -0.037 0.037 7.443) 7.444 4.308 ( -1.636 1.636 0.174) 2.320 ======================= Grid point 48 (35/104) ======================= q-point: ( 0.36 0.21 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 8.58e-05 1.56e-04 Number of triplets: 742 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.507 ( -0.524 0.524 -0.043) 0.743 0.622 ( -2.408 2.408 -1.145) 3.592 2.274 ( -1.951 1.951 15.194) 15.442 4.040 ( 1.482 -1.482 5.593) 5.973 4.080 ( 0.425 -0.425 6.414) 6.442 4.369 ( -2.886 2.886 0.747) 4.149 ======================= Grid point 49 (36/104) ======================= q-point: ( 0.43 0.21 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 8.58e-05 1.56e-04 Number of triplets: 735 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.512 ( -0.001 0.001 -0.100) 0.100 0.633 ( 0.248 -0.248 -0.814) 0.886 2.473 ( -1.538 1.538 11.557) 11.759 4.063 ( 1.254 -1.254 4.215) 4.573 4.128 ( 1.247 -1.247 5.000) 5.301 4.447 ( -2.779 2.779 0.835) 4.018 ======================= Grid point 50 (37/104) ======================= q-point: ( 0.50 0.21 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 8.58e-05 1.56e-04 Number of triplets: 742 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.504 ( 0.828 -0.828 0.340) 1.219 0.608 ( 1.238 -1.238 0.344) 1.784 2.606 ( 0.128 -0.128 8.059) 8.061 4.086 ( 0.623 -0.623 3.739) 3.841 4.137 ( 2.171 -2.171 3.472) 4.635 4.508 ( -1.793 1.793 0.186) 2.543 ======================= Grid point 51 (38/104) ======================= q-point: (-0.43 0.21 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 8.58e-05 1.56e-04 Number of triplets: 735 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.483 ( 1.561 -1.561 0.807) 2.351 0.602 ( 0.052 -0.052 1.923) 1.924 2.648 ( 2.678 -2.678 4.639) 5.988 4.109 ( 2.939 -2.939 2.030) 4.626 4.121 ( 0.302 -0.302 3.795) 3.819 4.532 ( -0.513 0.513 -0.787) 1.071 ======================= Grid point 53 (39/104) ======================= q-point: (-0.36 0.21 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 8.58e-05 1.56e-04 Number of triplets: 742 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.453 ( 1.799 -1.799 0.903) 2.699 0.656 ( -1.969 1.969 3.140) 4.197 2.588 ( 5.539 -5.539 1.561) 7.987 4.051 ( 3.392 -3.392 0.843) 4.870 4.155 ( 0.686 -0.686 3.746) 3.870 4.514 ( 0.741 -0.741 -1.704) 2.000 ======================= Grid point 54 (40/104) ======================= q-point: (-0.29 0.21 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 8.58e-05 1.56e-04 Number of triplets: 735 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.423 ( 1.400 -1.400 0.513) 2.045 0.752 ( -2.787 2.787 2.911) 4.900 2.431 ( 8.281 -8.281 -0.453) 11.720 3.975 ( 3.513 -3.513 0.098) 4.969 4.166 ( 1.839 -1.839 2.753) 3.787 4.463 ( 1.632 -1.632 -1.813) 2.935 ======================= Grid point 55 (41/104) ======================= q-point: (-0.21 0.21 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 8.58e-05 1.56e-04 Number of triplets: 427 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.401 ( 0.698 -0.698 -0.000) 0.988 0.828 ( -1.618 1.618 0.000) 2.288 2.204 ( 10.525 -10.525 -0.000) 14.884 3.894 ( 3.381 -3.381 -0.000) 4.781 4.121 ( 3.582 -3.582 -0.000) 5.065 4.410 ( 1.765 -1.765 -0.000) 2.497 ======================= Grid point 62 (42/104) ======================= q-point: ( 0.29 0.29 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 8.58e-05 1.56e-04 Number of triplets: 244 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.485 ( 0.000 -0.000 -0.523) 0.523 0.485 ( 0.000 -0.000 -0.523) 0.523 2.237 ( -0.000 0.000 17.379) 17.379 4.089 ( -0.000 0.000 7.147) 7.147 4.089 ( -0.000 0.000 7.147) 7.147 4.284 ( 0.000 -0.000 -0.567) 0.567 ======================= Grid point 63 (43/104) ======================= q-point: ( 0.36 0.29 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 8.58e-05 1.56e-04 Number of triplets: 735 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.482 ( -0.762 0.762 -1.308) 1.695 0.522 ( -3.605 3.605 -1.880) 5.434 2.429 ( -0.250 0.250 14.790) 14.794 4.141 ( 1.779 -1.779 5.075) 5.665 4.164 ( 0.333 -0.333 6.174) 6.192 4.311 ( -2.531 2.531 0.275) 3.590 ======================= Grid point 64 (44/104) ======================= q-point: ( 0.43 0.29 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 8.58e-05 1.56e-04 Number of triplets: 744 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.490 ( -1.141 1.141 -1.218) 2.022 0.578 ( -2.941 2.941 -2.272) 4.739 2.591 ( -0.278 0.278 11.696) 11.702 4.141 ( 1.768 -1.768 2.927) 3.849 4.213 ( 1.016 -1.016 4.808) 5.018 4.390 ( -3.032 3.032 1.128) 4.434 ======================= Grid point 65 (45/104) ======================= q-point: ( 0.50 0.29 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 8.58e-05 1.56e-04 Number of triplets: 735 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.503 ( -0.775 0.775 -0.561) 1.231 0.602 ( -1.099 1.099 -1.482) 2.148 2.709 ( 0.347 -0.347 8.270) 8.285 4.140 ( 0.837 -0.837 2.370) 2.649 4.226 ( 1.917 -1.917 3.314) 4.282 4.464 ( -2.301 2.301 0.605) 3.310 ======================= Grid point 66 (46/104) ======================= q-point: ( 0.57 0.29 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 8.58e-05 1.56e-04 Number of triplets: 744 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.509 ( 0.153 -0.153 0.075) 0.229 0.607 ( -0.460 0.460 -0.233) 0.691 2.760 ( 1.962 -1.962 4.764) 5.513 4.159 ( -0.069 0.069 2.315) 2.317 4.201 ( 2.814 -2.814 1.898) 4.409 4.507 ( -1.117 1.117 -0.210) 1.594 ======================= Grid point 67 (47/104) ======================= q-point: (-0.36 0.29 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 8.58e-05 1.56e-04 Number of triplets: 735 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.496 ( 1.144 -1.144 0.291) 1.644 0.631 ( -1.622 1.622 0.605) 2.373 2.725 ( 4.251 -4.251 1.743) 6.259 4.142 ( 3.466 -3.466 0.730) 4.956 4.191 ( -0.375 0.375 1.810) 1.886 4.512 ( 0.202 -0.202 -0.662) 0.722 ======================= Grid point 68 (48/104) ======================= q-point: (-0.29 0.29 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 8.58e-05 1.56e-04 Number of triplets: 428 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.464 ( 1.678 -1.678 -0.000) 2.373 0.693 ( -3.082 3.082 0.000) 4.358 2.607 ( 6.586 -6.586 -0.000) 9.314 4.061 ( 3.707 -3.707 -0.000) 5.243 4.206 ( 0.269 -0.269 -0.000) 0.380 4.488 ( 1.271 -1.271 -0.000) 1.798 ======================= Grid point 77 (49/104) ======================= q-point: ( 0.36 0.36 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 8.58e-05 1.56e-04 Number of triplets: 240 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.450 ( 0.000 -0.000 -2.149) 2.149 0.450 ( 0.000 -0.000 -2.149) 2.149 2.589 ( -0.000 0.000 12.582) 12.582 4.235 ( -0.000 0.000 5.279) 5.279 4.235 ( -0.000 0.000 5.279) 5.279 4.263 ( 0.000 -0.000 -1.234) 1.234 ======================= Grid point 78 (50/104) ======================= q-point: ( 0.43 0.36 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 8.58e-05 1.56e-04 Number of triplets: 735 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.440 ( -1.263 1.263 -2.028) 2.703 0.470 ( -3.391 3.391 -2.336) 5.334 2.718 ( 0.155 -0.155 9.728) 9.731 4.209 ( 2.016 -2.016 0.751) 2.948 4.284 ( 0.571 -0.571 3.985) 4.066 4.338 ( -2.771 2.771 2.028) 4.412 ======================= Grid point 79 (51/104) ======================= q-point: ( 0.50 0.36 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 8.58e-05 1.56e-04 Number of triplets: 742 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.460 ( -1.888 1.888 -1.139) 2.903 0.529 ( -3.315 3.315 -1.702) 4.988 2.806 ( 0.444 -0.444 6.467) 6.498 4.180 ( 1.087 -1.087 0.684) 1.683 4.300 ( 1.354 -1.354 2.542) 3.183 4.418 ( -2.444 2.444 1.078) 3.620 ======================= Grid point 80 (52/104) ======================= q-point: ( 0.57 0.36 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 8.58e-05 1.56e-04 Number of triplets: 735 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.492 ( -1.370 1.370 -0.295) 1.960 0.575 ( -1.811 1.811 -0.657) 2.644 2.844 ( 1.209 -1.209 3.011) 3.462 4.175 ( 0.076 -0.076 0.708) 0.716 4.279 ( 2.241 -2.241 1.154) 3.373 4.474 ( -1.708 1.708 0.232) 2.427 ======================= Grid point 81 (53/104) ======================= q-point: (-0.36 0.36 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 8.58e-05 1.56e-04 Number of triplets: 427 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.509 ( -0.133 0.133 0.000) 0.188 0.603 ( -1.080 1.080 0.000) 1.528 2.817 ( 2.595 -2.595 -0.000) 3.669 4.187 ( -0.576 0.576 0.000) 0.814 4.224 ( 3.027 -3.027 -0.000) 4.280 4.504 ( -0.713 0.713 0.000) 1.008 ======================= Grid point 92 (54/104) ======================= q-point: ( 0.43 0.43 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 8.58e-05 1.56e-04 Number of triplets: 244 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.398 ( 0.000 -0.000 -1.986) 1.986 0.398 ( 0.000 -0.000 -1.986) 1.986 2.817 ( -0.000 0.000 6.799) 6.799 4.233 ( 0.000 -0.000 -1.119) 1.119 4.330 ( -0.000 0.000 2.761) 2.761 4.330 ( -0.000 0.000 2.761) 2.761 ======================= Grid point 93 (55/104) ======================= q-point: ( 0.50 0.43 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 8.58e-05 1.56e-04 Number of triplets: 735 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.401 ( -1.722 1.722 -0.995) 2.631 0.426 ( -3.499 3.499 -1.086) 5.066 2.874 ( 0.297 -0.297 3.460) 3.486 4.207 ( 1.033 -1.033 -0.294) 1.490 4.347 ( 0.682 -0.682 1.367) 1.673 4.379 ( -1.839 1.839 1.055) 2.807 ======================= Grid point 94 (56/104) ======================= q-point: (-0.43 -0.57 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 8.58e-05 1.56e-04 Number of triplets: 428 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.445 ( -2.239 2.239 0.000) 3.167 0.508 ( -3.501 3.501 0.000) 4.951 2.883 ( 0.658 -0.658 -0.000) 0.931 4.186 ( 0.626 -0.626 -0.000) 0.886 4.330 ( 1.461 -1.461 -0.000) 2.067 4.432 ( -2.066 2.066 0.000) 2.921 ======================= Grid point 110 (57/104) ======================= q-point: (-0.50 -0.50 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 8.58e-05 1.56e-04 Number of triplets: 144 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.373 ( -0.000 0.000 0.000) 0.000 0.373 ( -0.000 0.000 0.000) 0.000 2.898 ( -0.000 0.000 0.000) 0.000 4.218 ( -0.000 0.000 0.000) 0.000 4.363 ( -0.000 0.000 0.000) 0.000 4.363 ( -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: 8.58e-05 1.56e-04 Number of triplets: 735 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.369 ( -0.000 -0.354 5.029) 5.041 0.591 ( -0.000 11.661 2.731) 11.976 1.353 ( -0.000 9.048 20.772) 22.657 3.720 ( -0.000 -0.632 5.957) 5.991 3.782 ( -0.000 3.559 6.459) 7.375 4.301 ( -0.000 1.578 0.757) 1.751 ======================= Grid point 237 (59/104) ======================= q-point: ( 0.29 0.14 0.07) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 8.58e-05 1.56e-04 Number of triplets: 1372 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.417 ( -1.294 -1.824 3.684) 4.310 0.688 ( 6.181 7.268 1.995) 9.747 1.721 ( -6.093 9.140 16.231) 19.598 3.790 ( -1.046 -0.417 5.870) 5.977 3.895 ( 1.738 4.136 6.472) 7.875 4.342 ( -1.788 1.967 0.963) 2.827 ======================= Grid point 238 (60/104) ======================= q-point: ( 0.36 0.14 0.07) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 8.58e-05 1.56e-04 Number of triplets: 1372 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.439 ( -0.862 -3.300 3.098) 4.608 0.682 ( 8.299 3.505 1.354) 9.110 2.059 ( -5.958 7.757 11.953) 15.445 3.866 ( -1.178 -0.137 5.180) 5.314 3.981 ( 3.047 3.396 5.440) 7.101 4.409 ( -2.899 2.245 1.238) 3.870 ======================= Grid point 239 (61/104) ======================= q-point: ( 0.43 0.14 0.07) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 8.58e-05 1.56e-04 Number of triplets: 1372 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.437 ( 0.274 -3.668 3.234) 4.897 0.621 ( 8.163 1.112 0.618) 8.262 2.313 ( -3.464 5.511 8.676) 10.846 3.933 ( -0.640 0.298 4.280) 4.337 4.030 ( 3.438 1.952 4.022) 5.640 4.482 ( -2.678 1.950 1.127) 3.499 ======================= Grid point 240 (62/104) ======================= q-point: ( 0.50 0.14 0.07) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 8.58e-05 1.56e-04 Number of triplets: 1372 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.430 ( 1.409 -2.424 3.557) 4.529 0.547 ( 6.654 0.026 0.965) 6.724 2.469 ( -0.331 2.862 5.803) 6.478 3.986 ( 0.242 0.590 3.572) 3.629 4.043 ( 3.420 0.545 2.690) 4.385 4.536 ( -1.682 1.095 0.468) 2.060 ======================= Grid point 241 (63/104) ======================= q-point: (-0.43 0.14 0.07) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 8.58e-05 1.56e-04 Number of triplets: 693 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.431 ( 2.731 0.000 2.731) 3.863 0.508 ( 3.622 0.000 3.622) 5.123 2.522 ( 2.834 0.000 2.834) 4.009 4.018 ( 2.065 0.000 2.065) 2.920 4.033 ( 2.684 0.000 2.684) 3.795 4.555 ( -0.535 0.000 -0.535) 0.757 ======================= Grid point 252 (64/104) ======================= q-point: ( 0.29 0.21 0.07) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 8.58e-05 1.56e-04 Number of triplets: 742 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.465 ( -0.000 -0.501 3.022) 3.063 0.615 ( -0.000 9.517 -0.438) 9.527 1.828 ( -0.000 4.071 19.520) 19.940 3.879 ( -0.000 -2.046 7.322) 7.603 3.946 ( -0.000 2.788 7.264) 7.781 4.316 ( -0.000 2.006 0.514) 2.071 ======================= Grid point 253 (65/104) ======================= q-point: ( 0.36 0.21 0.07) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 8.58e-05 1.56e-04 Number of triplets: 1372 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.493 ( -0.368 -0.947 2.535) 2.731 0.682 ( 1.735 5.834 -2.015) 6.412 2.102 ( -2.223 4.518 15.927) 16.704 3.940 ( -0.502 -2.081 6.547) 6.888 4.046 ( 2.114 2.661 6.210) 7.079 4.363 ( -2.008 2.569 0.820) 3.362 ======================= Grid point 254 (66/104) ======================= q-point: ( 0.43 0.21 0.07) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 8.58e-05 1.56e-04 Number of triplets: 1372 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.508 ( 0.538 -1.183 2.409) 2.737 0.670 ( 3.406 1.668 -1.884) 4.235 2.344 ( -2.113 4.042 12.119) 12.949 3.993 ( -0.153 -1.414 5.310) 5.497 4.102 ( 3.259 1.449 4.757) 5.946 4.435 ( -2.852 2.581 1.026) 3.981 ======================= Grid point 255 (67/104) ======================= q-point: ( 0.50 0.21 0.07) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 8.58e-05 1.56e-04 Number of triplets: 1372 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.510 ( 1.936 -0.833 2.366) 3.169 0.615 ( 3.518 -0.739 -0.595) 3.644 2.519 ( -0.296 2.371 8.666) 8.989 4.036 ( 0.305 -0.475 4.252) 4.289 4.118 ( 3.573 0.019 3.555) 5.040 4.502 ( -2.233 1.799 0.542) 2.918 ======================= Grid point 256 (68/104) ======================= q-point: ( 0.57 0.21 0.07) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 8.58e-05 1.56e-04 Number of triplets: 1372 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.498 ( 3.459 0.120 1.821) 3.911 0.578 ( 1.674 -0.948 1.943) 2.734 2.602 ( 2.457 -0.124 5.352) 5.890 4.071 ( 0.893 -0.507 3.123) 3.287 4.108 ( 3.662 -0.506 3.124) 4.840 4.536 ( -1.075 0.606 -0.413) 1.301 ======================= Grid point 257 (69/104) ======================= q-point: (-0.36 0.21 0.07) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 8.58e-05 1.56e-04 Number of triplets: 1372 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.478 ( 4.386 1.115 1.527) 4.776 0.606 ( -1.006 0.244 3.990) 4.123 2.581 ( 5.562 -2.902 2.128) 6.625 4.050 ( 3.515 -1.679 1.042) 4.032 4.120 ( 2.061 -0.050 4.118) 4.605 4.530 ( 0.112 -0.653 -1.529) 1.667 ======================= Grid point 258 (70/104) ======================= q-point: (-0.29 0.21 0.07) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 8.58e-05 1.56e-04 Number of triplets: 1372 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.460 ( 4.471 2.057 0.998) 5.022 0.688 ( -2.832 0.382 4.794) 5.581 2.457 ( 8.726 -5.452 -0.592) 10.306 3.992 ( 4.450 -1.386 0.194) 4.665 4.134 ( 2.714 -1.184 3.936) 4.926 4.485 ( 1.050 -1.708 -2.421) 3.143 ======================= Grid point 259 (71/104) ======================= q-point: (-0.21 0.21 0.07) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 8.58e-05 1.56e-04 Number of triplets: 1372 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.445 ( 3.953 2.499 0.226) 4.682 0.773 ( -3.176 -1.463 3.845) 5.197 2.244 ( 11.979 -7.390 -1.891) 14.202 3.922 ( 5.163 -0.770 -0.239) 5.225 4.112 ( 4.171 -2.752 2.696) 5.678 4.419 ( 1.377 -2.173 -2.119) 3.333 ======================= Grid point 260 (72/104) ======================= q-point: (-0.14 0.21 0.07) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 8.58e-05 1.56e-04 Number of triplets: 735 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.430 ( 3.493 2.210 0.000) 4.133 0.795 ( -1.975 -4.785 -0.000) 5.177 1.977 ( 15.058 -8.452 -0.000) 17.268 3.851 ( 5.683 -0.152 -0.000) 5.685 4.029 ( 5.780 -4.052 -0.000) 7.059 4.366 ( 1.131 -2.039 -0.000) 2.331 ======================= Grid point 267 (73/104) ======================= q-point: ( 0.36 0.29 0.07) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 8.58e-05 1.56e-04 Number of triplets: 735 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.508 ( -0.000 1.369 0.689) 1.533 0.579 ( -0.000 6.459 -2.452) 6.909 2.251 ( -0.000 1.422 16.487) 16.548 4.044 ( -0.000 -2.860 6.453) 7.058 4.108 ( -0.000 1.564 6.445) 6.632 4.326 ( -0.000 2.772 0.339) 2.793 ======================= Grid point 268 (74/104) ======================= q-point: ( 0.43 0.29 0.07) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 8.58e-05 1.56e-04 Number of triplets: 1372 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.528 ( 1.144 2.088 0.363) 2.409 0.618 ( -1.193 3.838 -2.982) 5.004 2.448 ( -0.540 1.603 13.415) 13.521 4.077 ( 0.145 -2.584 4.791) 5.446 4.177 ( 2.096 0.936 4.985) 5.488 4.383 ( -2.176 3.127 0.972) 3.931 ======================= Grid point 269 (75/104) ======================= q-point: ( 0.50 0.29 0.07) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 8.58e-05 1.56e-04 Number of triplets: 1372 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.538 ( 1.876 2.200 0.025) 2.891 0.624 ( 0.005 0.824 -1.498) 1.710 2.607 ( -0.046 1.152 9.990) 10.056 4.097 ( 0.306 -1.458 3.383) 3.697 4.203 ( 3.043 -0.160 3.902) 4.951 4.456 ( -2.461 2.466 0.757) 3.565 ======================= Grid point 270 (76/104) ======================= q-point: ( 0.57 0.29 0.07) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 8.58e-05 1.56e-04 Number of triplets: 1372 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.536 ( 2.527 1.673 0.260) 3.042 0.613 ( 0.839 -0.085 0.293) 0.893 2.700 ( 1.672 -0.355 6.479) 6.701 4.117 ( -0.059 -0.885 2.525) 2.677 4.197 ( 3.863 -0.682 3.140) 5.024 4.507 ( -1.599 1.259 -0.089) 2.037 ======================= Grid point 271 (77/104) ======================= q-point: (-0.36 0.29 0.07) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 8.58e-05 1.56e-04 Number of triplets: 1372 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.526 ( 3.584 1.492 0.790) 3.962 0.621 ( -0.485 0.615 1.351) 1.562 2.705 ( 4.295 -2.594 3.197) 5.949 4.120 ( 1.391 -2.247 1.247) 2.922 4.187 ( 2.962 0.511 3.118) 4.331 4.519 ( -0.374 -0.126 -0.956) 1.034 ======================= Grid point 272 (78/104) ======================= q-point: (-0.29 0.29 0.07) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 8.58e-05 1.56e-04 Number of triplets: 1372 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.504 ( 4.644 1.617 0.585) 4.952 0.674 ( -3.151 1.484 1.556) 3.815 2.616 ( 7.260 -4.881 0.753) 8.781 4.067 ( 3.802 -2.376 0.383) 4.500 4.202 ( 1.605 0.214 2.328) 2.836 4.493 ( 0.824 -1.399 -1.252) 2.051 ======================= Grid point 273 (79/104) ======================= q-point: (-0.21 0.29 0.07) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 8.58e-05 1.56e-04 Number of triplets: 735 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.472 ( 4.721 1.962 0.000) 5.113 0.747 ( -4.519 0.859 0.000) 4.600 2.449 ( 10.077 -6.596 -0.000) 12.044 3.994 ( 4.776 -1.679 -0.000) 5.063 4.191 ( 2.410 -1.182 -0.000) 2.684 4.448 ( 1.473 -2.119 -0.000) 2.580 ======================= Grid point 282 (80/104) ======================= q-point: ( 0.43 0.36 0.07) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 8.58e-05 1.56e-04 Number of triplets: 742 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.499 ( -0.000 3.424 -1.583) 3.772 0.515 ( -0.000 4.589 -2.444) 5.199 2.589 ( -0.000 0.143 12.214) 12.214 4.161 ( 0.000 -3.315 3.118) 4.551 4.241 ( -0.000 0.379 4.839) 4.853 4.340 ( -0.000 3.636 1.115) 3.803 ======================= Grid point 283 (81/104) ======================= q-point: ( 0.50 0.36 0.07) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 8.58e-05 1.56e-04 Number of triplets: 1372 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.509 ( 1.083 3.782 -1.572) 4.236 0.565 ( -1.811 3.993 -1.549) 4.650 2.715 ( 0.123 0.022 9.120) 9.120 4.152 ( 0.246 -2.245 1.714) 2.835 4.279 ( 2.060 -0.046 3.675) 4.213 4.408 ( -2.080 2.890 1.062) 3.715 ======================= Grid point 284 (82/104) ======================= q-point: ( 0.57 0.36 0.07) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 8.58e-05 1.56e-04 Number of triplets: 1372 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.526 ( 1.070 3.190 -0.452) 3.395 0.601 ( -0.104 2.584 -0.747) 2.692 2.794 ( 0.914 -0.587 5.690) 5.792 4.149 ( -0.417 -1.351 1.204) 1.857 4.280 ( 3.414 -0.395 2.556) 4.283 4.469 ( -2.038 1.780 0.302) 2.723 ======================= Grid point 285 (83/104) ======================= q-point: (-0.36 0.36 0.07) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 8.58e-05 1.56e-04 Number of triplets: 1372 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.541 ( 2.110 2.506 0.236) 3.285 0.616 ( 0.468 1.604 -0.055) 1.672 2.807 ( 2.623 -1.908 2.394) 4.031 4.155 ( -1.003 -1.579 0.740) 2.012 4.254 ( 4.328 0.068 1.450) 4.565 4.501 ( -1.130 0.534 -0.246) 1.274 ======================= Grid point 287 (84/104) ======================= q-point: (-0.29 0.36 0.07) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 8.58e-05 1.56e-04 Number of triplets: 735 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.536 ( 3.644 1.943 0.000) 4.130 0.637 ( -1.153 1.512 0.000) 1.901 2.743 ( 4.945 -3.552 -0.000) 6.089 4.134 ( 1.379 -2.782 -0.000) 3.105 4.228 ( 2.631 1.122 0.000) 2.860 4.504 ( 0.022 -0.642 -0.000) 0.643 ======================= Grid point 298 (85/104) ======================= q-point: ( 0.50 0.43 0.07) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 8.58e-05 1.56e-04 Number of triplets: 735 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.450 ( -0.000 3.796 -1.725) 4.170 0.473 ( -0.000 5.389 -1.567) 5.612 2.812 ( -0.000 -0.405 6.667) 6.679 4.193 ( 0.000 -2.404 0.194) 2.412 4.332 ( -0.000 0.095 2.843) 2.845 4.373 ( -0.000 2.675 1.293) 2.971 ======================= Grid point 299 (86/104) ======================= q-point: ( 0.57 0.43 0.07) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 8.58e-05 1.56e-04 Number of triplets: 1372 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.483 ( 0.356 4.414 -0.465) 4.453 0.536 ( -1.359 5.121 -0.847) 5.365 2.862 ( 0.381 -0.673 3.280) 3.370 4.171 ( -0.187 -1.763 0.210) 1.785 4.341 ( 2.579 0.102 1.467) 2.969 4.426 ( -2.187 1.947 0.393) 2.954 ======================= Grid point 300 (87/104) ======================= q-point: (-0.36 -0.57 0.07) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 8.58e-05 1.56e-04 Number of triplets: 735 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.523 ( 0.948 3.780 0.000) 3.897 0.590 ( -0.160 3.274 0.000) 3.278 2.862 ( 1.220 -1.170 -0.000) 1.690 4.162 ( -0.969 -1.347 -0.000) 1.660 4.312 ( 3.816 -0.083 -0.000) 3.817 4.472 ( -1.958 1.259 0.000) 2.327 ======================= Grid point 315 (88/104) ======================= q-point: (-0.43 -0.50 0.07) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 8.58e-05 1.56e-04 Number of triplets: 399 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.430 ( -0.000 4.283 0.000) 4.283 0.451 ( -0.000 5.686 0.000) 5.686 2.891 ( 0.000 -0.560 0.000) 0.560 4.192 ( 0.000 -1.820 0.000) 1.820 4.367 ( -0.000 0.340 0.000) 0.340 4.388 ( -0.000 1.774 0.000) 1.774 ======================= Grid point 476 (89/104) ======================= q-point: ( 0.43 0.29 0.14) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 8.58e-05 1.56e-04 Number of triplets: 744 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.516 ( -0.000 -1.028 3.424) 3.575 0.712 ( 0.000 3.984 -4.495) 6.006 2.317 ( -0.000 4.339 13.758) 14.426 3.990 ( -0.000 -1.308 5.793) 5.939 4.152 ( -0.000 1.965 4.643) 5.041 4.392 ( -0.000 2.693 1.125) 2.919 ======================= Grid point 477 (90/104) ======================= q-point: ( 0.50 0.29 0.14) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 8.58e-05 1.56e-04 Number of triplets: 1372 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.543 ( 0.770 -0.978 3.740) 3.942 0.680 ( 1.599 1.222 -4.001) 4.479 2.511 ( -0.244 3.770 10.608) 11.261 4.042 ( 0.129 -0.255 4.577) 4.586 4.197 ( 2.462 0.630 3.278) 4.148 4.448 ( -1.811 2.395 1.096) 3.197 ======================= Grid point 478 (91/104) ======================= q-point: ( 0.57 0.29 0.14) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 8.58e-05 1.56e-04 Number of triplets: 1376 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.559 ( 1.654 -0.709 3.081) 3.568 0.629 ( 2.164 -0.057 -1.339) 2.546 2.647 ( 1.289 2.229 7.245) 7.688 4.085 ( 0.427 0.524 3.019) 3.093 4.198 ( 3.581 -0.328 3.055) 4.719 4.501 ( -1.749 1.359 0.270) 2.232 ======================= Grid point 479 (92/104) ======================= q-point: (-0.36 0.29 0.14) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 8.58e-05 1.56e-04 Number of triplets: 693 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.561 ( 1.999 0.000 1.999) 2.827 0.608 ( 1.541 0.000 1.541) 2.179 2.696 ( 3.996 0.000 3.996) 5.651 4.106 ( 1.184 -0.000 1.184) 1.675 4.190 ( 3.752 0.000 3.752) 5.307 4.522 ( -0.828 0.000 -0.828) 1.170 ======================= Grid point 492 (93/104) ======================= q-point: ( 0.50 0.36 0.14) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 8.58e-05 1.56e-04 Number of triplets: 735 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.570 ( -0.000 1.987 0.496) 2.048 0.616 ( -0.000 3.341 -2.690) 4.289 2.606 ( -0.000 1.505 10.703) 10.808 4.101 ( -0.000 -1.625 3.304) 3.682 4.249 ( -0.000 0.230 3.835) 3.842 4.418 ( -0.000 2.926 1.027) 3.101 ======================= Grid point 493 (94/104) ======================= q-point: ( 0.57 0.36 0.14) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 8.58e-05 1.56e-04 Number of triplets: 1372 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.581 ( 1.046 1.898 -0.703) 2.278 0.633 ( 0.629 1.683 0.476) 1.859 2.725 ( 0.518 0.986 7.450) 7.533 4.117 ( -0.017 -0.703 1.743) 1.880 4.276 ( 2.346 -0.280 3.507) 4.229 4.466 ( -1.468 1.991 0.327) 2.495 ======================= Grid point 494 (95/104) ======================= q-point: ( 0.64 0.36 0.14) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 8.58e-05 1.56e-04 Number of triplets: 1372 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.584 ( 1.342 1.357 0.392) 1.948 0.644 ( 1.818 0.989 1.099) 2.343 2.783 ( 2.267 -0.275 4.151) 4.737 4.125 ( -0.214 -0.552 0.711) 0.925 4.276 ( 3.752 -0.059 3.161) 4.907 4.498 ( -1.333 0.637 -0.523) 1.567 ======================= Grid point 495 (96/104) ======================= q-point: (-0.29 0.36 0.14) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 8.58e-05 1.56e-04 Number of triplets: 1372 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.589 ( 1.608 1.129 0.693) 2.084 0.644 ( 1.314 0.593 0.873) 1.685 2.760 ( 4.945 -1.889 1.440) 5.486 4.121 ( 0.670 -0.990 0.242) 1.219 4.265 ( 3.767 0.594 2.094) 4.351 4.498 ( -0.395 -0.770 -0.837) 1.204 ======================= Grid point 496 (97/104) ======================= q-point: (-0.21 0.36 0.14) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 8.58e-05 1.56e-04 Number of triplets: 742 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.578 ( 3.332 1.140 0.000) 3.522 0.657 ( -2.210 -0.172 0.000) 2.217 2.662 ( 7.945 -3.175 -0.000) 8.556 4.090 ( 2.856 -0.775 -0.000) 2.959 4.247 ( 2.893 0.441 -0.000) 2.926 4.474 ( 0.657 -1.889 -0.000) 2.000 ======================= Grid point 507 (98/104) ======================= q-point: ( 0.57 0.43 0.14) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 8.58e-05 1.56e-04 Number of triplets: 744 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.542 ( 0.000 3.571 -0.943) 3.693 0.599 ( -0.000 4.656 -0.425) 4.675 2.804 ( -0.000 -0.152 5.993) 5.995 4.144 ( 0.000 -1.621 0.707) 1.769 4.333 ( 0.000 -0.026 3.127) 3.127 4.433 ( -0.000 2.272 0.161) 2.278 ======================= Grid point 508 (99/104) ======================= q-point: ( 0.64 0.43 0.14) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 8.58e-05 1.56e-04 Number of triplets: 1372 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.574 ( 0.668 2.945 0.239) 3.029 0.640 ( 0.927 3.418 -0.129) 3.544 2.847 ( 0.846 -0.545 2.721) 2.901 4.135 ( -0.480 -1.141 0.215) 1.256 4.346 ( 2.998 0.215 1.979) 3.599 4.463 ( -1.763 1.163 -0.362) 2.143 ======================= Grid point 509 (100/104) ======================= q-point: (-0.29 0.43 0.14) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 8.58e-05 1.56e-04 Number of triplets: 744 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.593 ( 1.224 1.767 0.000) 2.150 0.654 ( 1.917 2.022 0.000) 2.786 2.832 ( 2.594 -1.230 -0.000) 2.871 4.132 ( -0.661 -0.994 -0.000) 1.194 4.319 ( 4.151 0.479 -0.000) 4.179 4.488 ( -1.417 0.071 0.000) 1.419 ======================= Grid point 522 (101/104) ======================= q-point: (-0.36 -0.50 0.14) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 8.58e-05 1.56e-04 Number of triplets: 399 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.537 ( -0.000 4.218 0.000) 4.218 0.589 ( -0.000 5.418 0.000) 5.418 2.875 ( 0.000 -0.698 0.000) 0.698 4.150 ( 0.000 -1.625 0.000) 1.625 4.376 ( -0.000 0.427 0.000) 0.427 4.430 ( -0.000 1.567 0.000) 1.567 ======================= Grid point 713 (102/104) ======================= q-point: ( 0.64 0.43 0.21) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 8.58e-05 1.56e-04 Number of triplets: 735 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.600 ( -0.000 1.163 0.228) 1.185 0.669 ( -0.000 1.084 1.237) 1.645 2.809 ( -0.000 0.646 4.478) 4.524 4.122 ( 0.000 -0.221 0.272) 0.350 4.329 ( 0.000 -0.332 3.635) 3.650 4.474 ( -0.000 1.207 -0.687) 1.389 ======================= Grid point 714 (103/104) ======================= q-point: (-0.29 0.43 0.21) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 8.58e-05 1.56e-04 Number of triplets: 693 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.609 ( 0.630 0.000 0.630) 0.891 0.682 ( 0.933 0.000 0.933) 1.319 2.840 ( 1.768 0.000 1.768) 2.500 4.122 ( -0.169 -0.000 -0.169) 0.239 4.349 ( 2.628 0.000 2.628) 3.716 4.477 ( -1.100 0.000 -1.100) 1.556 ======================= Grid point 729 (104/104) ======================= q-point: (-0.29 -0.50 0.21) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 8.58e-05 1.56e-04 Number of triplets: 399 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.608 ( -0.000 1.637 0.000) 1.637 0.680 ( -0.000 2.088 0.000) 2.088 2.863 ( 0.000 -0.311 0.000) 0.311 4.123 ( 0.000 -0.618 0.000) 0.618 4.384 ( -0.000 0.191 0.000) 0.191 4.456 ( -0.000 0.592 0.000) 0.592 =================== 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 30.570 30.570 30.570 0.000 -0.000 -0.000 3/16464 20.0 19.729 19.729 19.729 0.000 -0.000 -0.000 3/16464 30.0 13.097 13.097 13.097 0.000 -0.000 -0.000 3/16464 40.0 9.181 9.181 9.181 0.000 -0.000 -0.000 3/16464 50.0 6.865 6.865 6.865 0.000 -0.000 -0.000 3/16464 60.0 5.430 5.430 5.430 0.000 -0.000 -0.000 3/16464 70.0 4.482 4.482 4.482 0.000 -0.000 -0.000 3/16464 80.0 3.816 3.816 3.816 0.000 -0.000 -0.000 3/16464 90.0 3.325 3.325 3.325 0.000 -0.000 -0.000 3/16464 100.0 2.949 2.949 2.949 0.000 -0.000 -0.000 3/16464 110.0 2.651 2.651 2.651 0.000 -0.000 -0.000 3/16464 120.0 2.409 2.409 2.409 0.000 -0.000 -0.000 3/16464 130.0 2.209 2.209 2.209 0.000 -0.000 -0.000 3/16464 140.0 2.040 2.040 2.040 0.000 -0.000 -0.000 3/16464 150.0 1.896 1.896 1.896 0.000 -0.000 -0.000 3/16464 160.0 1.772 1.772 1.772 0.000 -0.000 -0.000 3/16464 170.0 1.663 1.663 1.663 0.000 -0.000 -0.000 3/16464 180.0 1.567 1.567 1.567 0.000 -0.000 -0.000 3/16464 190.0 1.481 1.481 1.481 0.000 -0.000 -0.000 3/16464 200.0 1.405 1.405 1.405 0.000 -0.000 -0.000 3/16464 210.0 1.336 1.336 1.336 0.000 -0.000 -0.000 3/16464 220.0 1.274 1.274 1.274 0.000 -0.000 -0.000 3/16464 230.0 1.217 1.217 1.217 0.000 -0.000 -0.000 3/16464 240.0 1.166 1.166 1.166 0.000 -0.000 -0.000 3/16464 250.0 1.118 1.118 1.118 0.000 -0.000 -0.000 3/16464 260.0 1.074 1.074 1.074 0.000 -0.000 -0.000 3/16464 270.0 1.034 1.034 1.034 0.000 -0.000 -0.000 3/16464 280.0 0.997 0.997 0.997 0.000 -0.000 -0.000 3/16464 290.0 0.962 0.962 0.962 0.000 -0.000 -0.000 3/16464 300.0 0.929 0.929 0.929 0.000 -0.000 -0.000 3/16464 310.0 0.899 0.899 0.899 0.000 -0.000 -0.000 3/16464 320.0 0.871 0.871 0.871 0.000 -0.000 -0.000 3/16464 330.0 0.844 0.844 0.844 0.000 -0.000 -0.000 3/16464 340.0 0.819 0.819 0.819 0.000 -0.000 -0.000 3/16464 350.0 0.796 0.796 0.796 0.000 -0.000 -0.000 3/16464 360.0 0.773 0.773 0.773 0.000 -0.000 -0.000 3/16464 370.0 0.752 0.752 0.752 0.000 -0.000 -0.000 3/16464 380.0 0.732 0.732 0.732 0.000 -0.000 -0.000 3/16464 390.0 0.714 0.714 0.714 0.000 -0.000 -0.000 3/16464 400.0 0.696 0.696 0.696 0.000 -0.000 -0.000 3/16464 410.0 0.679 0.679 0.679 0.000 -0.000 -0.000 3/16464 420.0 0.662 0.662 0.662 0.000 -0.000 -0.000 3/16464 430.0 0.647 0.647 0.647 0.000 -0.000 -0.000 3/16464 440.0 0.632 0.632 0.632 0.000 -0.000 -0.000 3/16464 450.0 0.618 0.618 0.618 0.000 -0.000 -0.000 3/16464 460.0 0.605 0.605 0.605 0.000 -0.000 -0.000 3/16464 470.0 0.592 0.592 0.592 0.000 -0.000 -0.000 3/16464 480.0 0.579 0.579 0.579 0.000 -0.000 -0.000 3/16464 490.0 0.568 0.568 0.568 0.000 -0.000 -0.000 3/16464 500.0 0.556 0.556 0.556 0.000 -0.000 -0.000 3/16464 510.0 0.545 0.545 0.545 0.000 -0.000 -0.000 3/16464 520.0 0.535 0.535 0.535 0.000 -0.000 -0.000 3/16464 530.0 0.525 0.525 0.525 0.000 -0.000 -0.000 3/16464 540.0 0.515 0.515 0.515 0.000 -0.000 -0.000 3/16464 550.0 0.506 0.506 0.506 0.000 -0.000 -0.000 3/16464 560.0 0.496 0.496 0.496 0.000 -0.000 -0.000 3/16464 570.0 0.488 0.488 0.488 0.000 -0.000 -0.000 3/16464 580.0 0.479 0.479 0.479 0.000 -0.000 -0.000 3/16464 590.0 0.471 0.471 0.471 0.000 -0.000 -0.000 3/16464 600.0 0.463 0.463 0.463 0.000 -0.000 -0.000 3/16464 610.0 0.456 0.456 0.456 0.000 -0.000 -0.000 3/16464 620.0 0.448 0.448 0.448 0.000 -0.000 -0.000 3/16464 630.0 0.441 0.441 0.441 0.000 -0.000 -0.000 3/16464 640.0 0.434 0.434 0.434 0.000 -0.000 -0.000 3/16464 650.0 0.428 0.428 0.428 0.000 -0.000 -0.000 3/16464 660.0 0.421 0.421 0.421 0.000 -0.000 -0.000 3/16464 670.0 0.415 0.415 0.415 0.000 -0.000 -0.000 3/16464 680.0 0.409 0.409 0.409 0.000 -0.000 -0.000 3/16464 690.0 0.403 0.403 0.403 0.000 -0.000 -0.000 3/16464 700.0 0.397 0.397 0.397 0.000 -0.000 -0.000 3/16464 710.0 0.392 0.392 0.392 0.000 -0.000 -0.000 3/16464 720.0 0.386 0.386 0.386 0.000 -0.000 -0.000 3/16464 730.0 0.381 0.381 0.381 0.000 -0.000 -0.000 3/16464 740.0 0.376 0.376 0.376 0.000 -0.000 -0.000 3/16464 750.0 0.371 0.371 0.371 0.000 -0.000 -0.000 3/16464 760.0 0.366 0.366 0.366 0.000 -0.000 -0.000 3/16464 770.0 0.361 0.361 0.361 0.000 -0.000 -0.000 3/16464 780.0 0.356 0.356 0.356 0.000 -0.000 -0.000 3/16464 790.0 0.352 0.352 0.352 0.000 -0.000 -0.000 3/16464 800.0 0.348 0.348 0.348 0.000 -0.000 -0.000 3/16464 810.0 0.343 0.343 0.343 0.000 -0.000 -0.000 3/16464 820.0 0.339 0.339 0.339 0.000 -0.000 -0.000 3/16464 830.0 0.335 0.335 0.335 0.000 -0.000 -0.000 3/16464 840.0 0.331 0.331 0.331 0.000 -0.000 -0.000 3/16464 850.0 0.327 0.327 0.327 0.000 -0.000 -0.000 3/16464 860.0 0.323 0.323 0.323 0.000 -0.000 -0.000 3/16464 870.0 0.320 0.320 0.320 0.000 -0.000 -0.000 3/16464 880.0 0.316 0.316 0.316 0.000 -0.000 -0.000 3/16464 890.0 0.312 0.312 0.312 0.000 -0.000 -0.000 3/16464 900.0 0.309 0.309 0.309 0.000 -0.000 -0.000 3/16464 910.0 0.306 0.306 0.306 0.000 -0.000 -0.000 3/16464 920.0 0.302 0.302 0.302 0.000 -0.000 -0.000 3/16464 930.0 0.299 0.299 0.299 0.000 -0.000 -0.000 3/16464 940.0 0.296 0.296 0.296 0.000 -0.000 -0.000 3/16464 950.0 0.293 0.293 0.293 0.000 -0.000 -0.000 3/16464 960.0 0.290 0.290 0.290 0.000 -0.000 -0.000 3/16464 970.0 0.287 0.287 0.287 0.000 -0.000 -0.000 3/16464 980.0 0.284 0.284 0.284 0.000 -0.000 -0.000 3/16464 990.0 0.281 0.281 0.281 0.000 -0.000 -0.000 3/16464 1000.0 0.278 0.278 0.278 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 2026-01-09 04:14:40]------------------------- _ ___ _ __ __| | / _ \ '_ \ / _` | | __/ | | | (_| | \___|_| |_|\__,_|