----------------------------- ------- calculate fc2 ------- ----------------------------- _ _ __ | |__ ___ _ __ ___ _ __ _ _ | '_ \| '_ \ / _ \| '_ \ / _ \ | '_ \| | | | | |_) | | | | (_) | | | | (_) || |_) | |_| | | .__/|_| |_|\___/|_| |_|\___(_) .__/ \__, | |_| |_| |___/ 2.47.1 -------------------------[time 2026-01-08 18:07:49]------------------------- 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: Fm-3m (225) Number of symmetry operations in supercell: 1536 ------------------------------ primitive cell ------------------------------ Lattice vectors: a 0.000000000000000 3.250367450000000 3.250367450000000 b 3.250367450000000 0.000000000000000 3.250367450000000 c 3.250367450000000 3.250367450000000 0.000000000000000 Atomic positions (fractional): *1 Tl 0.00000000000000 0.00000000000000 0.00000000000000 204.383 *2 Br 0.50000000000000 0.50000000000000 0.50000000000000 79.904 -------------------------------- unit cell --------------------------------- Lattice vectors: a 6.500734900000000 0.000000000000000 0.000000000000000 b 0.000000000000000 6.500734900000000 0.000000000000000 c 0.000000000000000 0.000000000000000 6.500734900000000 Atomic positions (fractional): *1 Tl 0.00000000000000 0.00000000000000 0.00000000000000 204.383 > 1 2 Tl 0.00000000000000 0.50000000000000 0.50000000000000 204.383 > 1 3 Tl 0.50000000000000 0.00000000000000 0.50000000000000 204.383 > 1 4 Tl 0.50000000000000 0.50000000000000 0.00000000000000 204.383 > 1 *5 Br 0.50000000000000 0.00000000000000 0.00000000000000 79.904 > 2 6 Br 0.50000000000000 0.50000000000000 0.50000000000000 79.904 > 2 7 Br 0.00000000000000 0.00000000000000 0.50000000000000 79.904 > 2 8 Br 0.00000000000000 0.50000000000000 0.00000000000000 79.904 > 2 -------------------------------- super cell -------------------------------- Lattice vectors: a 13.001469800000001 0.000000000000000 0.000000000000000 b 0.000000000000000 13.001469800000001 0.000000000000000 c 0.000000000000000 0.000000000000000 13.001469800000001 Atomic positions (fractional): *1 Tl 0.00000000000000 0.00000000000000 0.00000000000000 204.383 > 1 2 Tl 0.50000000000000 0.00000000000000 0.00000000000000 204.383 > 1 3 Tl 0.00000000000000 0.50000000000000 0.00000000000000 204.383 > 1 4 Tl 0.50000000000000 0.50000000000000 0.00000000000000 204.383 > 1 5 Tl 0.00000000000000 0.00000000000000 0.50000000000000 204.383 > 1 6 Tl 0.50000000000000 0.00000000000000 0.50000000000000 204.383 > 1 7 Tl 0.00000000000000 0.50000000000000 0.50000000000000 204.383 > 1 8 Tl 0.50000000000000 0.50000000000000 0.50000000000000 204.383 > 1 9 Tl 0.00000000000000 0.25000000000000 0.25000000000000 204.383 > 1 10 Tl 0.50000000000000 0.25000000000000 0.25000000000000 204.383 > 1 11 Tl 0.00000000000000 0.75000000000000 0.25000000000000 204.383 > 1 12 Tl 0.50000000000000 0.75000000000000 0.25000000000000 204.383 > 1 13 Tl 0.00000000000000 0.25000000000000 0.75000000000000 204.383 > 1 14 Tl 0.50000000000000 0.25000000000000 0.75000000000000 204.383 > 1 15 Tl 0.00000000000000 0.75000000000000 0.75000000000000 204.383 > 1 16 Tl 0.50000000000000 0.75000000000000 0.75000000000000 204.383 > 1 17 Tl 0.25000000000000 0.00000000000000 0.25000000000000 204.383 > 1 18 Tl 0.75000000000000 0.00000000000000 0.25000000000000 204.383 > 1 19 Tl 0.25000000000000 0.50000000000000 0.25000000000000 204.383 > 1 20 Tl 0.75000000000000 0.50000000000000 0.25000000000000 204.383 > 1 21 Tl 0.25000000000000 0.00000000000000 0.75000000000000 204.383 > 1 22 Tl 0.75000000000000 0.00000000000000 0.75000000000000 204.383 > 1 23 Tl 0.25000000000000 0.50000000000000 0.75000000000000 204.383 > 1 24 Tl 0.75000000000000 0.50000000000000 0.75000000000000 204.383 > 1 25 Tl 0.25000000000000 0.25000000000000 0.00000000000000 204.383 > 1 26 Tl 0.75000000000000 0.25000000000000 0.00000000000000 204.383 > 1 27 Tl 0.25000000000000 0.75000000000000 0.00000000000000 204.383 > 1 28 Tl 0.75000000000000 0.75000000000000 0.00000000000000 204.383 > 1 29 Tl 0.25000000000000 0.25000000000000 0.50000000000000 204.383 > 1 30 Tl 0.75000000000000 0.25000000000000 0.50000000000000 204.383 > 1 31 Tl 0.25000000000000 0.75000000000000 0.50000000000000 204.383 > 1 32 Tl 0.75000000000000 0.75000000000000 0.50000000000000 204.383 > 1 *33 Br 0.25000000000000 0.00000000000000 0.00000000000000 79.904 > 2 34 Br 0.75000000000000 0.00000000000000 0.00000000000000 79.904 > 2 35 Br 0.25000000000000 0.50000000000000 0.00000000000000 79.904 > 2 36 Br 0.75000000000000 0.50000000000000 0.00000000000000 79.904 > 2 37 Br 0.25000000000000 0.00000000000000 0.50000000000000 79.904 > 2 38 Br 0.75000000000000 0.00000000000000 0.50000000000000 79.904 > 2 39 Br 0.25000000000000 0.50000000000000 0.50000000000000 79.904 > 2 40 Br 0.75000000000000 0.50000000000000 0.50000000000000 79.904 > 2 41 Br 0.25000000000000 0.25000000000000 0.25000000000000 79.904 > 2 42 Br 0.75000000000000 0.25000000000000 0.25000000000000 79.904 > 2 43 Br 0.25000000000000 0.75000000000000 0.25000000000000 79.904 > 2 44 Br 0.75000000000000 0.75000000000000 0.25000000000000 79.904 > 2 45 Br 0.25000000000000 0.25000000000000 0.75000000000000 79.904 > 2 46 Br 0.75000000000000 0.25000000000000 0.75000000000000 79.904 > 2 47 Br 0.25000000000000 0.75000000000000 0.75000000000000 79.904 > 2 48 Br 0.75000000000000 0.75000000000000 0.75000000000000 79.904 > 2 49 Br 0.00000000000000 0.00000000000000 0.25000000000000 79.904 > 2 50 Br 0.50000000000000 0.00000000000000 0.25000000000000 79.904 > 2 51 Br 0.00000000000000 0.50000000000000 0.25000000000000 79.904 > 2 52 Br 0.50000000000000 0.50000000000000 0.25000000000000 79.904 > 2 53 Br 0.00000000000000 0.00000000000000 0.75000000000000 79.904 > 2 54 Br 0.50000000000000 0.00000000000000 0.75000000000000 79.904 > 2 55 Br 0.00000000000000 0.50000000000000 0.75000000000000 79.904 > 2 56 Br 0.50000000000000 0.50000000000000 0.75000000000000 79.904 > 2 57 Br 0.00000000000000 0.25000000000000 0.00000000000000 79.904 > 2 58 Br 0.50000000000000 0.25000000000000 0.00000000000000 79.904 > 2 59 Br 0.00000000000000 0.75000000000000 0.00000000000000 79.904 > 2 60 Br 0.50000000000000 0.75000000000000 0.00000000000000 79.904 > 2 61 Br 0.00000000000000 0.25000000000000 0.50000000000000 79.904 > 2 62 Br 0.50000000000000 0.25000000000000 0.50000000000000 79.904 > 2 63 Br 0.00000000000000 0.75000000000000 0.50000000000000 79.904 > 2 64 Br 0.50000000000000 0.75000000000000 0.50000000000000 79.904 > 2 ---------------------------------------------------------------------------- NAC parameters were read from "phonopy_mlp_eval_fc2_dataset.yaml.xz". --------------------------- Dielectric constant ---------------------------- 5.4207142 0.0000000 0.0000000 0.0000000 5.4207142 0.0000000 0.0000000 0.0000000 5.4207142 -------------------------- Born effective charges -------------------------- 1 Tl 1.9447975 0.0000000 0.0000000 0.0000000 1.9447975 0.0000000 0.0000000 0.0000000 1.9447975 2 Br -1.9447975 0.0000000 0.0000000 0.0000000 -1.9447975 0.0000000 0.0000000 0.0000000 -1.9447975 ---------------------------------------------------------------------------- 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: 33 Number of blocks in projector: 37 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: 28 Use standard eigh solver. --- Eigsh_solver_block: 2 / 2 --- Block_size: 5 Use standard eigh solver. Tree of FC basis block matrices: - (33, 31), data: False |-- (5, 5), data: True |-- (28, 26), data: True ----- Solver_atoms: 1 -- 64 / 64 Time (Solver_compr_matrix_reshape): 0.001 Solver_block: 80 / 80 - Time: 0.006 Solver: Calculate X.T @ X and X.T @ y (disp @ compr @ eigvecs).T @ (disp @ compr @ eigvecs): 0.007 --------------------------------- Symfc end -------------------------------- Max drift of force constants: -0.00000000 (yy) -0.00000000 (yy) 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: 33 Number of blocks in projector: 37 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: 28 Use standard eigh solver. --- Eigsh_solver_block: 2 / 2 --- Block_size: 5 Use standard eigh solver. Tree of FC basis block matrices: - (33, 31), data: False |-- (5, 5), data: True |-- (28, 26), data: True Max drift after symmetrization by symfc projector: -0.00000000 (yy) -0.00000000 (yy) Force constants are written into "force_constants.hdf5". ---------------------------------------------------------------------------- One of the following run modes may be specified for phonon calculations. - Mesh sampling (MESH, --mesh) - Q-points (QPOINTS, --qpoints) - Band structure (BAND, --band) - Animation (ANIME, --anime) - Modulation (MODULATION, --modulation) - Characters of Irreps (IRREPS, --irreps) - Create displacements (CREATE_DISPLACEMENTS, -d) ---------------------------------------------------------------------------- Summary of calculation was written in "phonopy.yaml". -------------------------[time 2026-01-08 18:07:52]------------------------- _ ___ _ __ __| | / _ \ '_ \ / _` | | __/ | | | (_| | \___|_| |_|\__,_| ---------------------------- ------ calculate fc3 ------- ---------------------------- _ _____ _ __ | |__ ___ _ __ ___|___ / _ __ _ _ | '_ \| '_ \ / _ \| '_ \ / _ \ |_ \| '_ \| | | | | |_) | | | | (_) | | | | (_) |__) | |_) | |_| | | .__/|_| |_|\___/|_| |_|\___/____/| .__/ \__, | |_| |_| |___/ 3.23.0 -------------------------[time 2026-01-08 18:07:52]------------------------- 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: 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: Fm-3m (225) ------------------------------ primitive cell ------------------------------ Lattice vectors: a 0.000000000000000 3.250367450000000 3.250367450000000 b 3.250367450000000 0.000000000000000 3.250367450000000 c 3.250367450000000 3.250367450000000 0.000000000000000 Atomic positions (fractional): 1 Tl 0.00000000000000 0.00000000000000 0.00000000000000 204.383 2 Br 0.50000000000000 0.50000000000000 0.50000000000000 79.904 -------------------------------- supercell --------------------------------- Lattice vectors: a 13.001469800000001 0.000000000000000 0.000000000000000 b 0.000000000000000 13.001469800000001 0.000000000000000 c 0.000000000000000 0.000000000000000 13.001469800000001 Atomic positions (fractional): 1 Tl 0.00000000000000 0.00000000000000 0.00000000000000 204.383 > 1 2 Tl 0.50000000000000 0.00000000000000 0.00000000000000 204.383 > 1 3 Tl 0.00000000000000 0.50000000000000 0.00000000000000 204.383 > 1 4 Tl 0.50000000000000 0.50000000000000 0.00000000000000 204.383 > 1 5 Tl 0.00000000000000 0.00000000000000 0.50000000000000 204.383 > 1 6 Tl 0.50000000000000 0.00000000000000 0.50000000000000 204.383 > 1 7 Tl 0.00000000000000 0.50000000000000 0.50000000000000 204.383 > 1 8 Tl 0.50000000000000 0.50000000000000 0.50000000000000 204.383 > 1 9 Tl 0.00000000000000 0.25000000000000 0.25000000000000 204.383 > 1 10 Tl 0.50000000000000 0.25000000000000 0.25000000000000 204.383 > 1 11 Tl 0.00000000000000 0.75000000000000 0.25000000000000 204.383 > 1 12 Tl 0.50000000000000 0.75000000000000 0.25000000000000 204.383 > 1 13 Tl 0.00000000000000 0.25000000000000 0.75000000000000 204.383 > 1 14 Tl 0.50000000000000 0.25000000000000 0.75000000000000 204.383 > 1 15 Tl 0.00000000000000 0.75000000000000 0.75000000000000 204.383 > 1 16 Tl 0.50000000000000 0.75000000000000 0.75000000000000 204.383 > 1 17 Tl 0.25000000000000 0.00000000000000 0.25000000000000 204.383 > 1 18 Tl 0.75000000000000 0.00000000000000 0.25000000000000 204.383 > 1 19 Tl 0.25000000000000 0.50000000000000 0.25000000000000 204.383 > 1 20 Tl 0.75000000000000 0.50000000000000 0.25000000000000 204.383 > 1 21 Tl 0.25000000000000 0.00000000000000 0.75000000000000 204.383 > 1 22 Tl 0.75000000000000 0.00000000000000 0.75000000000000 204.383 > 1 23 Tl 0.25000000000000 0.50000000000000 0.75000000000000 204.383 > 1 24 Tl 0.75000000000000 0.50000000000000 0.75000000000000 204.383 > 1 25 Tl 0.25000000000000 0.25000000000000 0.00000000000000 204.383 > 1 26 Tl 0.75000000000000 0.25000000000000 0.00000000000000 204.383 > 1 27 Tl 0.25000000000000 0.75000000000000 0.00000000000000 204.383 > 1 28 Tl 0.75000000000000 0.75000000000000 0.00000000000000 204.383 > 1 29 Tl 0.25000000000000 0.25000000000000 0.50000000000000 204.383 > 1 30 Tl 0.75000000000000 0.25000000000000 0.50000000000000 204.383 > 1 31 Tl 0.25000000000000 0.75000000000000 0.50000000000000 204.383 > 1 32 Tl 0.75000000000000 0.75000000000000 0.50000000000000 204.383 > 1 33 Br 0.25000000000000 0.00000000000000 0.00000000000000 79.904 > 33 34 Br 0.75000000000000 0.00000000000000 0.00000000000000 79.904 > 33 35 Br 0.25000000000000 0.50000000000000 0.00000000000000 79.904 > 33 36 Br 0.75000000000000 0.50000000000000 0.00000000000000 79.904 > 33 37 Br 0.25000000000000 0.00000000000000 0.50000000000000 79.904 > 33 38 Br 0.75000000000000 0.00000000000000 0.50000000000000 79.904 > 33 39 Br 0.25000000000000 0.50000000000000 0.50000000000000 79.904 > 33 40 Br 0.75000000000000 0.50000000000000 0.50000000000000 79.904 > 33 41 Br 0.25000000000000 0.25000000000000 0.25000000000000 79.904 > 33 42 Br 0.75000000000000 0.25000000000000 0.25000000000000 79.904 > 33 43 Br 0.25000000000000 0.75000000000000 0.25000000000000 79.904 > 33 44 Br 0.75000000000000 0.75000000000000 0.25000000000000 79.904 > 33 45 Br 0.25000000000000 0.25000000000000 0.75000000000000 79.904 > 33 46 Br 0.75000000000000 0.25000000000000 0.75000000000000 79.904 > 33 47 Br 0.25000000000000 0.75000000000000 0.75000000000000 79.904 > 33 48 Br 0.75000000000000 0.75000000000000 0.75000000000000 79.904 > 33 49 Br 0.00000000000000 0.00000000000000 0.25000000000000 79.904 > 33 50 Br 0.50000000000000 0.00000000000000 0.25000000000000 79.904 > 33 51 Br 0.00000000000000 0.50000000000000 0.25000000000000 79.904 > 33 52 Br 0.50000000000000 0.50000000000000 0.25000000000000 79.904 > 33 53 Br 0.00000000000000 0.00000000000000 0.75000000000000 79.904 > 33 54 Br 0.50000000000000 0.00000000000000 0.75000000000000 79.904 > 33 55 Br 0.00000000000000 0.50000000000000 0.75000000000000 79.904 > 33 56 Br 0.50000000000000 0.50000000000000 0.75000000000000 79.904 > 33 57 Br 0.00000000000000 0.25000000000000 0.00000000000000 79.904 > 33 58 Br 0.50000000000000 0.25000000000000 0.00000000000000 79.904 > 33 59 Br 0.00000000000000 0.75000000000000 0.00000000000000 79.904 > 33 60 Br 0.50000000000000 0.75000000000000 0.00000000000000 79.904 > 33 61 Br 0.00000000000000 0.25000000000000 0.50000000000000 79.904 > 33 62 Br 0.50000000000000 0.25000000000000 0.50000000000000 79.904 > 33 63 Br 0.00000000000000 0.75000000000000 0.50000000000000 79.904 > 33 64 Br 0.50000000000000 0.75000000000000 0.50000000000000 79.904 > 33 ---------------------------------------------------------------------------- NAC parameters were read from "phono3py_mlp_eval_fc3_disp.yaml.xz". --------------------------- Dielectric constant ---------------------------- 5.4207142 0.0000000 0.0000000 0.0000000 5.4207142 0.0000000 0.0000000 0.0000000 5.4207142 -------------------------- Born effective charges -------------------------- 1 Tl 1.9447975 0.0000000 0.0000000 0.0000000 1.9447975 0.0000000 0.0000000 0.0000000 1.9447975 2 Br -1.9447975 0.0000000 0.0000000 0.0000000 -1.9447975 0.0000000 0.0000000 0.0000000 -1.9447975 ---------------------------------------------------------------------------- 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: 0.00000002 (zzz) 0.00000002 (zzz) 0.00000002 (zzz) fc3 was written into "fc3.hdf5". Max drift of fc2: 0.00000000 (xx) 0.00000000 (xx) fc2 was written into "fc2.hdf5". --------------------------- Calculation settings --------------------------- Non-analytical term correction (NAC): True NAC unit conversion factor: 14.39965 BZ integration: Tetrahedron-method Temperatures: 0.0 300.0 Cutoff frequency: 0.01 Frequency conversion factor to THz: 15.63330 ----------- None of ph-ph interaction calculation was performed. ----------- Summary of calculation was written in "phono3py.yaml". -------------------------[time 2026-01-08 18:07:53]------------------------- _ ___ _ __ __| | / _ \ '_ \ / _` | | __/ | | | (_| | \___|_| |_|\__,_| ---------------------------- ------ calculate LTC ------- ---------------------------- _ _____ _ __ | |__ ___ _ __ ___|___ / _ __ _ _ | '_ \| '_ \ / _ \| '_ \ / _ \ |_ \| '_ \| | | | | |_) | | | | (_) | | | | (_) |__) | |_) | |_| | | .__/|_| |_|\___/|_| |_|\___/____/| .__/ \__, | |_| |_| |___/ 3.23.0 -------------------------[time 2026-01-08 18:07:53]------------------------- 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: Fm-3m (225) ------------------------------ primitive cell ------------------------------ Lattice vectors: a 0.000000000000000 3.250367450000000 3.250367450000000 b 3.250367450000000 0.000000000000000 3.250367450000000 c 3.250367450000000 3.250367450000000 0.000000000000000 Atomic positions (fractional): 1 Tl 0.00000000000000 0.00000000000000 0.00000000000000 204.383 2 Br 0.50000000000000 0.50000000000000 0.50000000000000 79.904 -------------------------------- supercell --------------------------------- Lattice vectors: a 13.001469800000001 0.000000000000000 0.000000000000000 b 0.000000000000000 13.001469800000001 0.000000000000000 c 0.000000000000000 0.000000000000000 13.001469800000001 Atomic positions (fractional): 1 Tl 0.00000000000000 0.00000000000000 0.00000000000000 204.383 > 1 2 Tl 0.50000000000000 0.00000000000000 0.00000000000000 204.383 > 1 3 Tl 0.00000000000000 0.50000000000000 0.00000000000000 204.383 > 1 4 Tl 0.50000000000000 0.50000000000000 0.00000000000000 204.383 > 1 5 Tl 0.00000000000000 0.00000000000000 0.50000000000000 204.383 > 1 6 Tl 0.50000000000000 0.00000000000000 0.50000000000000 204.383 > 1 7 Tl 0.00000000000000 0.50000000000000 0.50000000000000 204.383 > 1 8 Tl 0.50000000000000 0.50000000000000 0.50000000000000 204.383 > 1 9 Tl 0.00000000000000 0.25000000000000 0.25000000000000 204.383 > 1 10 Tl 0.50000000000000 0.25000000000000 0.25000000000000 204.383 > 1 11 Tl 0.00000000000000 0.75000000000000 0.25000000000000 204.383 > 1 12 Tl 0.50000000000000 0.75000000000000 0.25000000000000 204.383 > 1 13 Tl 0.00000000000000 0.25000000000000 0.75000000000000 204.383 > 1 14 Tl 0.50000000000000 0.25000000000000 0.75000000000000 204.383 > 1 15 Tl 0.00000000000000 0.75000000000000 0.75000000000000 204.383 > 1 16 Tl 0.50000000000000 0.75000000000000 0.75000000000000 204.383 > 1 17 Tl 0.25000000000000 0.00000000000000 0.25000000000000 204.383 > 1 18 Tl 0.75000000000000 0.00000000000000 0.25000000000000 204.383 > 1 19 Tl 0.25000000000000 0.50000000000000 0.25000000000000 204.383 > 1 20 Tl 0.75000000000000 0.50000000000000 0.25000000000000 204.383 > 1 21 Tl 0.25000000000000 0.00000000000000 0.75000000000000 204.383 > 1 22 Tl 0.75000000000000 0.00000000000000 0.75000000000000 204.383 > 1 23 Tl 0.25000000000000 0.50000000000000 0.75000000000000 204.383 > 1 24 Tl 0.75000000000000 0.50000000000000 0.75000000000000 204.383 > 1 25 Tl 0.25000000000000 0.25000000000000 0.00000000000000 204.383 > 1 26 Tl 0.75000000000000 0.25000000000000 0.00000000000000 204.383 > 1 27 Tl 0.25000000000000 0.75000000000000 0.00000000000000 204.383 > 1 28 Tl 0.75000000000000 0.75000000000000 0.00000000000000 204.383 > 1 29 Tl 0.25000000000000 0.25000000000000 0.50000000000000 204.383 > 1 30 Tl 0.75000000000000 0.25000000000000 0.50000000000000 204.383 > 1 31 Tl 0.25000000000000 0.75000000000000 0.50000000000000 204.383 > 1 32 Tl 0.75000000000000 0.75000000000000 0.50000000000000 204.383 > 1 33 Br 0.25000000000000 0.00000000000000 0.00000000000000 79.904 > 33 34 Br 0.75000000000000 0.00000000000000 0.00000000000000 79.904 > 33 35 Br 0.25000000000000 0.50000000000000 0.00000000000000 79.904 > 33 36 Br 0.75000000000000 0.50000000000000 0.00000000000000 79.904 > 33 37 Br 0.25000000000000 0.00000000000000 0.50000000000000 79.904 > 33 38 Br 0.75000000000000 0.00000000000000 0.50000000000000 79.904 > 33 39 Br 0.25000000000000 0.50000000000000 0.50000000000000 79.904 > 33 40 Br 0.75000000000000 0.50000000000000 0.50000000000000 79.904 > 33 41 Br 0.25000000000000 0.25000000000000 0.25000000000000 79.904 > 33 42 Br 0.75000000000000 0.25000000000000 0.25000000000000 79.904 > 33 43 Br 0.25000000000000 0.75000000000000 0.25000000000000 79.904 > 33 44 Br 0.75000000000000 0.75000000000000 0.25000000000000 79.904 > 33 45 Br 0.25000000000000 0.25000000000000 0.75000000000000 79.904 > 33 46 Br 0.75000000000000 0.25000000000000 0.75000000000000 79.904 > 33 47 Br 0.25000000000000 0.75000000000000 0.75000000000000 79.904 > 33 48 Br 0.75000000000000 0.75000000000000 0.75000000000000 79.904 > 33 49 Br 0.00000000000000 0.00000000000000 0.25000000000000 79.904 > 33 50 Br 0.50000000000000 0.00000000000000 0.25000000000000 79.904 > 33 51 Br 0.00000000000000 0.50000000000000 0.25000000000000 79.904 > 33 52 Br 0.50000000000000 0.50000000000000 0.25000000000000 79.904 > 33 53 Br 0.00000000000000 0.00000000000000 0.75000000000000 79.904 > 33 54 Br 0.50000000000000 0.00000000000000 0.75000000000000 79.904 > 33 55 Br 0.00000000000000 0.50000000000000 0.75000000000000 79.904 > 33 56 Br 0.50000000000000 0.50000000000000 0.75000000000000 79.904 > 33 57 Br 0.00000000000000 0.25000000000000 0.00000000000000 79.904 > 33 58 Br 0.50000000000000 0.25000000000000 0.00000000000000 79.904 > 33 59 Br 0.00000000000000 0.75000000000000 0.00000000000000 79.904 > 33 60 Br 0.50000000000000 0.75000000000000 0.00000000000000 79.904 > 33 61 Br 0.00000000000000 0.25000000000000 0.50000000000000 79.904 > 33 62 Br 0.50000000000000 0.25000000000000 0.50000000000000 79.904 > 33 63 Br 0.00000000000000 0.75000000000000 0.50000000000000 79.904 > 33 64 Br 0.50000000000000 0.75000000000000 0.50000000000000 79.904 > 33 ---------------------------------------------------------------------------- NAC parameters were read from "phono3py.yaml". --------------------------- Dielectric constant ---------------------------- 5.4207142 0.0000000 0.0000000 0.0000000 5.4207142 0.0000000 0.0000000 0.0000000 5.4207142 -------------------------- Born effective charges -------------------------- 1 Tl 1.9447975 0.0000000 0.0000000 0.0000000 1.9447975 0.0000000 0.0000000 0.0000000 1.9447975 2 Br -1.9447975 0.0000000 0.0000000 0.0000000 -1.9447975 0.0000000 0.0000000 0.0000000 -1.9447975 ---------------------------------------------------------------------------- fc3 was read from "fc3.hdf5". fc2 was read from "fc2.hdf5". ----------------------------- Force constants ------------------------------ Max drift of fc3: 0.00000002 (zzz) 0.00000002 (zzz) 0.00000002 (zzz) Max drift of fc2: -0.00000000 (yy) -0.00000000 (yy) --------------------------- 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 ... [ 13 13 13 ] 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: 1.01, Number of G-points: 307, Lambda: 0.25 Running harmonic phonon calculations... -------------------- Lattice thermal conductivity (RTA) -------------------- ======================= Grid point 0 (1/84) ======================= q-point: ( 0.00 0.00 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 2.00e-05 1.56e-04 Number of triplets: 84 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 1.918 ( 0.000 0.000 0.000) 0.000 1.918 ( 0.000 0.000 0.000) 0.000 1.918 ( 0.000 0.000 0.000) 0.000 ======================= Grid point 1 (2/84) ======================= q-point: ( 0.08 0.00 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 2.00e-05 1.56e-04 Number of triplets: 231 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.314 ( -8.554 8.554 8.554) 14.815 0.314 ( -8.554 8.554 8.554) 14.815 0.468 ( -12.948 12.948 12.948) 22.426 1.927 ( -0.572 0.572 0.572) 0.990 1.927 ( -0.572 0.572 0.572) 0.990 3.359 ( 1.721 -1.721 -1.721) 2.980 ======================= Grid point 2 (3/84) ======================= q-point: ( 0.15 0.00 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 2.00e-05 1.56e-04 Number of triplets: 231 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.596 ( -7.197 7.197 7.197) 12.465 0.596 ( -7.197 7.197 7.197) 12.465 0.911 ( -11.904 11.904 11.904) 20.618 1.969 ( -1.968 1.968 1.968) 3.409 1.969 ( -1.968 1.968 1.968) 3.409 3.279 ( 2.607 -2.607 -2.607) 4.515 ======================= Grid point 3 (4/84) ======================= q-point: ( 0.23 0.00 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 2.00e-05 1.56e-04 Number of triplets: 231 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.818 ( -5.229 5.229 5.229) 9.056 0.818 ( -5.229 5.229 5.229) 9.056 1.305 ( -10.172 10.172 10.172) 17.619 2.072 ( -3.748 3.748 3.748) 6.492 2.072 ( -3.748 3.748 3.748) 6.492 3.187 ( 2.424 -2.424 -2.424) 4.198 ======================= Grid point 4 (5/84) ======================= q-point: ( 0.31 0.00 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 2.00e-05 1.56e-04 Number of triplets: 231 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.970 ( -3.425 3.425 3.425) 5.932 0.970 ( -3.425 3.425 3.425) 5.932 1.626 ( -7.806 7.806 7.806) 13.520 2.222 ( -4.436 4.436 4.436) 7.684 2.222 ( -4.436 4.436 4.436) 7.684 3.115 ( 1.617 -1.617 -1.617) 2.800 ======================= Grid point 5 (6/84) ======================= q-point: ( 0.38 0.00 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 2.00e-05 1.56e-04 Number of triplets: 231 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.066 ( -2.009 2.009 2.009) 3.479 1.066 ( -2.009 2.009 2.009) 3.479 1.853 ( -4.925 4.925 4.925) 8.530 2.366 ( -3.420 3.420 3.420) 5.924 2.366 ( -3.420 3.420 3.420) 5.924 3.072 ( 0.802 -0.802 -0.802) 1.388 ======================= Grid point 6 (7/84) ======================= q-point: ( 0.46 0.00 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 2.00e-05 1.56e-04 Number of triplets: 231 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.113 ( -0.680 0.680 0.680) 1.178 1.113 ( -0.680 0.680 0.680) 1.178 1.971 ( -1.688 1.688 1.688) 2.923 2.451 ( -1.260 1.260 1.260) 2.182 2.451 ( -1.260 1.260 1.260) 2.182 3.055 ( 0.229 -0.229 -0.229) 0.396 ======================= Grid point 14 (8/84) ======================= q-point: ( 0.08 0.08 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 2.00e-05 1.56e-04 Number of triplets: 196 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.138 ( 0.000 0.000 5.536) 5.536 0.138 ( 0.000 0.000 5.536) 5.536 0.701 ( 0.000 0.000 27.401) 27.401 1.931 ( 0.000 0.000 0.930) 0.930 1.931 ( 0.000 0.000 0.930) 0.930 3.342 ( -0.000 -0.000 -4.281) 4.281 ======================= Grid point 15 (9/84) ======================= q-point: ( 0.15 0.08 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 2.00e-05 1.56e-04 Number of triplets: 595 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.367 ( -10.465 10.465 2.811) 15.064 0.427 ( -12.993 12.993 2.618) 18.560 1.013 ( -1.247 1.247 22.441) 22.510 1.953 ( -0.913 0.913 1.364) 1.879 1.956 ( -1.225 1.225 1.735) 2.451 3.269 ( 0.755 -0.755 -6.040) 6.134 ======================= Grid point 16 (10/84) ======================= q-point: ( 0.23 0.08 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 2.00e-05 1.56e-04 Number of triplets: 595 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.637 ( -9.527 9.527 1.967) 13.616 0.731 ( -9.628 9.628 2.687) 13.878 1.291 ( -3.677 3.677 14.968) 15.845 2.015 ( -2.779 2.779 1.961) 4.393 2.041 ( -3.429 3.429 3.333) 5.884 3.174 ( 0.712 -0.712 -6.634) 6.710 ======================= Grid point 17 (11/84) ======================= q-point: ( 0.31 0.08 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 2.00e-05 1.56e-04 Number of triplets: 595 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.854 ( -6.912 6.912 1.698) 9.921 0.938 ( -5.061 5.061 3.130) 7.812 1.545 ( -6.264 6.264 7.899) 11.869 2.130 ( -4.708 4.708 2.157) 6.998 2.184 ( -4.597 4.597 3.798) 7.530 3.087 ( -0.121 0.121 -6.587) 6.589 ======================= Grid point 18 (12/84) ======================= q-point: ( 0.38 0.08 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 2.00e-05 1.56e-04 Number of triplets: 595 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.004 ( -4.204 4.204 1.478) 6.126 1.057 ( -2.231 2.231 2.819) 4.231 1.762 ( -6.389 6.389 2.866) 9.479 2.274 ( -5.170 5.170 1.643) 7.494 2.327 ( -4.126 4.126 2.062) 6.188 3.026 ( -1.265 1.265 -6.511) 6.753 ======================= Grid point 19 (13/84) ======================= q-point: ( 0.46 0.08 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 2.00e-05 1.56e-04 Number of triplets: 595 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.090 ( -1.945 1.945 0.952) 2.911 1.116 ( -0.565 0.565 1.599) 1.787 1.903 ( -4.382 4.382 -0.983) 6.275 2.396 ( -3.700 3.700 0.715) 5.281 2.412 ( -2.525 2.525 -1.329) 3.811 2.994 ( -2.301 2.301 -6.034) 6.856 ======================= Grid point 20 (14/84) ======================= q-point: (-0.46 0.08 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 2.00e-05 1.56e-04 Number of triplets: 595 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.120 ( 0.728 -0.728 -0.737) 1.267 1.120 ( -0.089 0.089 0.141) 0.189 1.941 ( -1.359 1.359 -4.139) 4.564 2.410 ( -0.711 0.711 -5.479) 5.570 2.455 ( -0.885 0.885 -0.294) 1.286 2.993 ( -2.796 2.796 -4.380) 5.901 ======================= Grid point 21 (15/84) ======================= q-point: (-0.38 0.08 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 2.00e-05 1.56e-04 Number of triplets: 595 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.061 ( 1.662 -1.662 -4.631) 5.193 1.101 ( 1.436 -1.436 -0.586) 2.113 1.871 ( 2.038 -2.038 -6.052) 6.703 2.325 ( 0.704 -0.704 -8.276) 8.336 2.428 ( 2.358 -2.358 -1.244) 3.559 3.019 ( -2.709 2.709 -2.349) 4.494 ======================= Grid point 22 (16/84) ======================= q-point: (-0.31 0.08 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 2.00e-05 1.56e-04 Number of triplets: 595 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.928 ( 2.078 -2.078 -10.423) 10.830 1.041 ( 2.824 -2.824 -0.899) 4.093 1.709 ( 5.682 -5.682 -5.645) 9.820 2.195 ( 1.665 -1.665 -8.443) 8.765 2.320 ( 4.940 -4.940 -1.923) 7.246 3.065 ( -2.749 2.749 -0.734) 3.957 ======================= Grid point 23 (17/84) ======================= q-point: (-0.23 0.08 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 2.00e-05 1.56e-04 Number of triplets: 595 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.715 ( 2.195 -2.195 -16.830) 17.114 0.944 ( 4.637 -4.637 -0.787) 6.605 1.473 ( 9.637 -9.637 -3.493) 14.069 2.064 ( 1.790 -1.790 -6.012) 6.524 2.166 ( 5.697 -5.697 -1.934) 8.286 3.133 ( -3.211 3.211 0.365) 4.555 ======================= Grid point 24 (18/84) ======================= q-point: (-0.15 0.08 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 2.00e-05 1.56e-04 Number of triplets: 595 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.438 ( 2.630 -2.630 -19.407) 19.760 0.796 ( 7.413 -7.413 -0.487) 10.495 1.171 ( 13.296 -13.296 -1.644) 18.875 1.978 ( 1.271 -1.271 -2.325) 2.939 2.026 ( 4.199 -4.199 -1.102) 6.040 3.222 ( -3.579 3.579 0.693) 5.109 ======================= Grid point 25 (19/84) ======================= q-point: (-0.08 0.08 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 2.00e-05 1.56e-04 Number of triplets: 343 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.198 ( 4.058 -4.058 -0.000) 5.739 0.580 ( 10.457 -10.457 -0.000) 14.789 0.812 ( 15.888 -15.888 -0.000) 22.469 1.942 ( 0.875 -0.875 -0.000) 1.237 1.949 ( 1.885 -1.885 -0.000) 2.666 3.309 ( -3.153 3.153 0.000) 4.459 ======================= Grid point 28 (20/84) ======================= q-point: ( 0.15 0.15 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 2.00e-05 1.56e-04 Number of triplets: 196 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.256 ( 0.000 0.000 4.270) 4.270 0.256 ( 0.000 0.000 4.270) 4.270 1.254 ( 0.000 0.000 18.659) 18.659 1.955 ( 0.000 0.000 0.990) 0.990 1.955 ( 0.000 0.000 0.990) 0.990 3.183 ( -0.000 -0.000 -9.317) 9.317 ======================= Grid point 29 (21/84) ======================= q-point: ( 0.23 0.15 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 2.00e-05 1.56e-04 Number of triplets: 595 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.434 ( -9.102 9.102 2.618) 13.135 0.487 ( -11.985 11.985 2.408) 17.119 1.431 ( 0.601 -0.601 12.382) 12.411 1.982 ( -1.454 1.454 0.920) 2.252 1.997 ( -2.559 2.559 1.466) 3.904 3.064 ( -0.634 0.634 -11.560) 11.594 ======================= Grid point 30 (22/84) ======================= q-point: ( 0.31 0.15 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 2.00e-05 1.56e-04 Number of triplets: 595 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.684 ( -9.134 9.134 1.904) 13.056 0.788 ( -10.277 10.277 2.246) 14.706 1.537 ( -1.215 1.215 5.602) 5.860 2.051 ( -3.476 3.476 0.944) 5.006 2.105 ( -4.585 4.585 1.674) 6.697 2.948 ( -1.859 1.859 -12.784) 13.051 ======================= Grid point 31 (23/84) ======================= q-point: ( 0.38 0.15 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 2.00e-05 1.56e-04 Number of triplets: 595 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.894 ( -6.717 6.717 1.663) 9.643 1.006 ( -5.510 5.510 2.819) 8.287 1.639 ( -4.741 4.741 -0.178) 6.707 2.165 ( -5.098 5.098 0.692) 7.243 2.231 ( -4.751 4.751 -0.049) 6.719 2.854 ( -3.336 3.336 -13.142) 13.964 ======================= Grid point 32 (24/84) ======================= q-point: ( 0.46 0.15 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 2.00e-05 1.56e-04 Number of triplets: 595 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.037 ( -3.851 3.851 1.295) 5.598 1.116 ( -1.487 1.487 1.872) 2.815 1.745 ( -6.102 6.102 -4.446) 9.708 2.295 ( -5.187 5.187 0.203) 7.339 2.309 ( -3.417 3.417 -3.895) 6.206 2.805 ( -4.908 4.908 -11.194) 13.171 ======================= Grid point 33 (25/84) ======================= q-point: ( 0.54 0.15 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 2.00e-05 1.56e-04 Number of triplets: 595 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.109 ( -1.354 1.354 0.632) 2.017 1.122 ( 0.762 -0.762 -2.319) 2.557 1.808 ( -4.546 4.546 -6.433) 9.095 2.294 ( -1.830 1.830 -8.503) 8.888 2.400 ( -3.443 3.443 -0.289) 4.877 2.826 ( -5.594 5.594 -6.620) 10.316 ======================= Grid point 34 (26/84) ======================= q-point: (-0.38 0.15 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 2.00e-05 1.56e-04 Number of triplets: 595 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.022 ( 1.801 -1.801 -9.451) 9.788 1.121 ( 0.539 -0.539 -0.058) 0.764 1.808 ( -1.483 1.483 -5.400) 5.793 2.213 ( -0.822 0.822 -9.809) 9.878 2.441 ( -0.388 0.388 -0.723) 0.907 2.896 ( -4.866 4.866 -3.144) 7.566 ======================= Grid point 35 (27/84) ======================= q-point: (-0.31 0.15 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 2.00e-05 1.56e-04 Number of triplets: 595 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.821 ( 2.168 -2.168 -15.985) 16.276 1.088 ( 1.868 -1.868 -0.424) 2.675 1.755 ( 2.156 -2.156 -2.193) 3.757 2.112 ( 0.082 -0.082 -8.382) 8.383 2.400 ( 2.988 -2.988 -1.007) 4.344 2.974 ( -3.908 3.908 -1.227) 5.662 ======================= Grid point 36 (28/84) ======================= q-point: (-0.23 0.15 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 2.00e-05 1.56e-04 Number of triplets: 595 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.566 ( 2.620 -2.620 -15.972) 16.396 1.026 ( 2.996 -2.996 -0.353) 4.252 1.644 ( 6.305 -6.305 -0.227) 8.919 2.024 ( 0.502 -0.502 -4.654) 4.708 2.285 ( 5.437 -5.437 -0.838) 7.734 3.053 ( -3.547 3.547 -0.215) 5.020 ======================= Grid point 37 (29/84) ======================= q-point: (-0.15 0.15 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 2.00e-05 1.56e-04 Number of triplets: 343 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.378 ( 3.482 -3.482 -0.000) 4.924 0.935 ( 4.685 -4.685 -0.000) 6.626 1.445 ( 10.298 -10.298 -0.000) 14.564 1.984 ( 0.706 -0.706 -0.000) 0.998 2.141 ( 5.845 -5.845 -0.000) 8.266 3.138 ( -3.676 3.676 0.000) 5.199 ======================= Grid point 42 (30/84) ======================= q-point: ( 0.23 0.23 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 2.00e-05 1.56e-04 Number of triplets: 196 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.337 ( 0.000 0.000 2.522) 2.522 0.337 ( 0.000 0.000 2.522) 2.522 1.565 ( 0.000 0.000 7.531) 7.531 1.970 ( 0.000 0.000 0.123) 0.123 1.970 ( 0.000 0.000 0.123) 0.123 2.891 ( -0.000 -0.000 -15.473) 15.473 ======================= Grid point 43 (31/84) ======================= q-point: ( 0.31 0.23 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 2.00e-05 1.56e-04 Number of triplets: 595 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.484 ( -8.705 8.705 1.591) 12.412 0.536 ( -11.730 11.730 1.623) 16.668 1.594 ( 1.665 -1.665 1.502) 2.792 1.990 ( -1.906 1.906 -0.256) 2.707 2.015 ( -3.560 3.560 -0.060) 5.036 2.714 ( -1.988 1.988 -17.882) 18.102 ======================= Grid point 44 (32/84) ======================= q-point: ( 0.38 0.23 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 2.00e-05 1.56e-04 Number of triplets: 595 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.723 ( -9.199 9.199 1.387) 13.083 0.839 ( -11.054 11.054 2.111) 15.774 1.553 ( -0.265 0.265 -4.496) 4.511 2.056 ( -3.998 3.998 -0.480) 5.674 2.111 ( -4.563 4.563 -1.261) 6.576 2.572 ( -4.310 4.310 -18.193) 19.187 ======================= Grid point 45 (33/84) ======================= q-point: ( 0.46 0.23 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 2.00e-05 1.56e-04 Number of triplets: 595 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.930 ( -6.665 6.665 1.285) 9.513 1.067 ( -5.162 5.162 1.798) 7.519 1.522 ( -5.015 5.015 -10.027) 12.282 2.164 ( -5.476 5.476 -0.646) 7.772 2.170 ( -3.277 3.277 -5.660) 7.315 2.512 ( -7.008 7.008 -13.299) 16.586 ======================= Grid point 46 (34/84) ======================= q-point: ( 0.54 0.23 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 2.00e-05 1.56e-04 Number of triplets: 595 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.063 ( -3.506 3.506 0.863) 5.033 1.085 ( 0.583 -0.583 -7.419) 7.465 1.577 ( -7.910 7.910 -7.269) 13.341 2.136 ( -2.181 2.181 -9.609) 10.092 2.288 ( -5.391 5.391 -0.638) 7.651 2.585 ( -8.063 8.063 -6.149) 12.955 ======================= Grid point 47 (35/84) ======================= q-point: (-0.38 0.23 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 2.00e-05 1.56e-04 Number of triplets: 595 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.909 ( 1.458 -1.458 -16.396) 16.526 1.120 ( -0.878 0.878 0.291) 1.276 1.684 ( -5.125 5.125 -2.038) 7.529 2.071 ( -1.661 1.661 -8.660) 8.973 2.389 ( -3.406 3.406 -0.516) 4.844 2.718 ( -7.181 7.181 -2.676) 10.503 ======================= Grid point 48 (36/84) ======================= q-point: (-0.31 0.23 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 2.00e-05 1.56e-04 Number of triplets: 595 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.672 ( 1.713 -1.713 -15.361) 15.551 1.119 ( 0.907 -0.907 -0.054) 1.283 1.756 ( -1.461 1.461 0.577) 2.145 2.015 ( -0.941 0.941 -5.665) 5.819 2.427 ( -0.134 0.134 -0.367) 0.413 2.850 ( -5.617 5.617 -0.902) 7.994 ======================= Grid point 49 (37/84) ======================= q-point: (-0.23 0.23 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 2.00e-05 1.56e-04 Number of triplets: 343 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.519 ( 2.386 -2.386 -0.000) 3.374 1.083 ( 2.022 -2.022 -0.000) 2.859 1.751 ( 2.470 -2.470 -0.000) 3.493 1.994 ( -0.358 0.358 0.000) 0.507 2.387 ( 3.235 -3.235 -0.000) 4.574 2.960 ( -4.247 4.247 0.000) 6.006 ======================= Grid point 56 (38/84) ======================= q-point: ( 0.31 0.31 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 2.00e-05 1.56e-04 Number of triplets: 196 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.375 ( 0.000 0.000 0.741) 0.741 0.375 ( 0.000 0.000 0.741) 0.741 1.608 ( -0.000 -0.000 -4.185) 4.185 1.960 ( -0.000 -0.000 -0.921) 0.921 1.960 ( -0.000 -0.000 -0.921) 0.921 2.459 ( -0.000 -0.000 -20.216) 20.216 ======================= Grid point 57 (39/84) ======================= q-point: ( 0.38 0.31 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 2.00e-05 1.56e-04 Number of triplets: 595 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.508 ( -9.105 9.105 0.491) 12.886 0.563 ( -12.469 12.469 0.753) 17.650 1.489 ( 1.708 -1.708 -11.406) 11.659 1.972 ( -2.139 2.139 -1.154) 3.238 1.995 ( -3.505 3.505 -1.525) 5.187 2.257 ( -2.850 2.850 -18.698) 19.128 ======================= Grid point 58 (40/84) ======================= q-point: ( 0.46 0.31 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 2.00e-05 1.56e-04 Number of triplets: 595 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.748 ( -9.606 9.606 0.751) 13.605 0.884 ( -11.976 11.976 1.509) 17.004 1.287 ( -0.645 0.645 -18.687) 18.709 2.030 ( -2.191 2.191 -6.656) 7.342 2.035 ( -4.265 4.265 -1.146) 6.139 2.195 ( -7.280 7.280 -9.800) 14.214 ======================= Grid point 59 (41/84) ======================= q-point: ( 0.54 0.31 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 2.00e-05 1.56e-04 Number of triplets: 595 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.954 ( -6.702 6.702 0.692) 9.503 0.955 ( 0.311 -0.311 -16.843) 16.849 1.276 ( -11.682 11.682 -3.934) 16.983 1.981 ( -1.863 1.863 -7.827) 8.259 2.143 ( -5.758 5.758 -0.861) 8.188 2.320 ( -8.854 8.854 -3.764) 13.075 ======================= Grid point 60 (42/84) ======================= q-point: (-0.38 0.31 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 2.00e-05 1.56e-04 Number of triplets: 595 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.722 ( 0.439 -0.439 -16.976) 16.987 1.077 ( -3.286 3.286 0.300) 4.657 1.513 ( -8.827 8.827 0.438) 12.491 1.947 ( -1.702 1.702 -4.896) 5.455 2.274 ( -5.587 5.587 -0.391) 7.911 2.501 ( -8.781 8.781 -1.521) 12.511 ======================= Grid point 61 (43/84) ======================= q-point: (-0.31 0.31 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 2.00e-05 1.56e-04 Number of triplets: 343 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.596 ( 0.823 -0.823 -0.000) 1.164 1.123 ( -0.695 0.695 0.000) 0.983 1.684 ( -5.184 5.184 0.000) 7.332 1.951 ( -1.351 1.351 0.000) 1.910 2.382 ( -3.422 3.422 0.000) 4.840 2.688 ( -7.527 7.527 0.000) 10.645 ======================= Grid point 70 (44/84) ======================= q-point: ( 0.38 0.38 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 2.00e-05 1.56e-04 Number of triplets: 196 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.376 ( -0.000 -0.000 -0.437) 0.437 0.376 ( -0.000 -0.000 -0.437) 0.437 1.319 ( -0.000 -0.000 -21.196) 21.196 1.932 ( -0.000 -0.000 -1.251) 1.251 1.932 ( -0.000 -0.000 -1.251) 1.251 2.032 ( -0.000 -0.000 -13.296) 13.296 ======================= Grid point 71 (45/84) ======================= q-point: ( 0.46 0.38 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 2.00e-05 1.56e-04 Number of triplets: 595 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.512 ( -9.838 9.838 -0.085) 13.913 0.574 ( -13.673 13.673 0.214) 19.338 1.022 ( 0.358 -0.358 -25.959) 25.964 1.915 ( -0.714 0.714 -6.744) 6.819 1.944 ( -2.185 2.185 -1.028) 3.256 1.977 ( -4.533 4.533 -2.657) 6.940 ======================= Grid point 72 (46/84) ======================= q-point: ( 0.54 0.38 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 2.00e-05 1.56e-04 Number of triplets: 595 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.724 ( -0.259 0.259 -19.703) 19.706 0.760 ( -9.990 9.990 0.221) 14.129 0.937 ( -14.820 14.820 -0.435) 20.963 1.874 ( -1.191 1.191 -3.873) 4.224 2.012 ( -4.344 4.344 -0.581) 6.170 2.096 ( -7.244 7.244 -1.329) 10.330 ======================= Grid point 73 (47/84) ======================= q-point: (-0.38 -0.62 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 2.00e-05 1.56e-04 Number of triplets: 343 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.601 ( -0.471 0.471 0.000) 0.667 0.962 ( -6.730 6.730 0.000) 9.518 1.264 ( -12.424 12.424 0.000) 17.570 1.881 ( -1.427 1.427 0.000) 2.017 2.132 ( -5.863 5.863 0.000) 8.292 2.280 ( -8.804 8.804 0.000) 12.450 ======================= Grid point 85 (48/84) ======================= q-point: ( 0.46 0.46 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 2.00e-05 1.56e-04 Number of triplets: 196 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.364 ( -0.000 -0.000 -0.399) 0.399 0.364 ( -0.000 -0.000 -0.399) 0.399 0.722 ( -0.000 -0.000 -22.736) 22.736 1.845 ( -0.000 -0.000 -3.510) 3.510 1.909 ( -0.000 -0.000 -0.572) 0.572 1.909 ( -0.000 -0.000 -0.572) 0.572 ======================= Grid point 86 (49/84) ======================= q-point: (-0.46 -0.54 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 2.00e-05 1.56e-04 Number of triplets: 343 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.510 ( -10.213 10.213 0.000) 14.444 0.573 ( -0.462 0.462 0.000) 0.654 0.577 ( -14.421 14.421 0.000) 20.394 1.831 ( -0.581 0.581 0.000) 0.822 1.931 ( -2.175 2.175 0.000) 3.075 1.954 ( -4.023 4.023 0.000) 5.690 ======================= Grid point 202 (50/84) ======================= q-point: ( 0.23 0.15 0.08) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 2.00e-05 1.56e-04 Number of triplets: 595 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.296 ( 0.000 3.048 3.899) 4.949 0.674 ( 0.000 18.949 2.157) 19.071 1.265 ( 0.000 2.838 16.769) 17.008 1.965 ( 0.000 0.739 0.909) 1.171 2.011 ( 0.000 4.448 2.953) 5.339 3.181 ( -0.000 -0.480 -7.859) 7.874 ======================= Grid point 203 (51/84) ======================= q-point: ( 0.31 0.15 0.08) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 2.00e-05 1.56e-04 Number of triplets: 1099 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.502 ( -17.434 2.639 2.564) 17.818 0.885 ( -0.738 11.239 2.332) 11.502 1.475 ( -0.358 5.713 9.823) 11.369 2.005 ( -3.676 0.977 0.833) 3.893 2.128 ( -1.018 7.030 3.786) 8.049 3.082 ( -0.157 0.416 -8.659) 8.670 ======================= Grid point 204 (52/84) ======================= q-point: ( 0.38 0.15 0.08) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 2.00e-05 1.56e-04 Number of triplets: 1099 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.766 ( -16.318 2.382 2.078) 16.621 1.018 ( -1.004 5.161 2.508) 5.826 1.642 ( -2.297 6.423 3.759) 7.788 2.095 ( -7.516 1.206 0.705) 7.645 2.271 ( -1.473 7.288 2.689) 7.907 2.995 ( -1.008 1.432 -8.979) 9.149 ======================= Grid point 205 (53/84) ======================= q-point: ( 0.46 0.15 0.08) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 2.00e-05 1.56e-04 Number of triplets: 1099 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.974 ( -9.855 2.252 1.802) 10.268 1.097 ( -0.831 1.782 2.064) 2.851 1.770 ( -5.244 4.470 -0.843) 6.942 2.214 ( -9.362 0.736 -0.034) 9.391 2.380 ( -1.260 5.235 -0.231) 5.389 2.929 ( -2.409 1.868 -8.776) 9.290 ======================= Grid point 206 (54/84) ======================= q-point: ( 0.54 0.15 0.08) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 2.00e-05 1.56e-04 Number of triplets: 1099 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.092 ( -3.448 1.603 0.963) 3.922 1.127 ( -0.144 -0.255 0.414) 0.507 1.845 ( -6.119 1.566 -4.269) 7.624 2.317 ( -8.044 -0.118 -1.767) 8.236 2.413 ( -1.383 2.069 -3.609) 4.384 2.892 ( -4.475 0.959 -7.061) 8.415 ======================= Grid point 216 (55/84) ======================= q-point: ( 0.31 0.23 0.08) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 2.00e-05 1.56e-04 Number of triplets: 595 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.373 ( 0.000 2.777 2.472) 3.718 0.722 ( 0.000 18.928 1.948) 19.028 1.542 ( 0.000 0.171 6.499) 6.501 1.978 ( 0.000 0.587 0.050) 0.589 2.069 ( 0.000 7.120 1.630) 7.304 2.924 ( -0.000 2.507 -14.060) 14.281 ======================= Grid point 217 (56/84) ======================= q-point: ( 0.38 0.23 0.08) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 2.00e-05 1.56e-04 Number of triplets: 1099 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.553 ( -16.872 2.726 1.701) 17.175 0.937 ( -0.987 11.838 2.209) 12.082 1.600 ( 0.560 3.487 0.600) 3.583 2.011 ( -4.788 0.710 -0.352) 4.853 2.184 ( -0.730 8.342 0.628) 8.397 2.799 ( -1.198 4.665 -15.186) 15.931 ======================= Grid point 218 (57/84) ======================= q-point: ( 0.46 0.23 0.08) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 2.00e-05 1.56e-04 Number of triplets: 1099 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.811 ( -16.416 2.500 1.614) 16.683 1.075 ( -1.294 4.711 2.152) 5.339 1.634 ( -1.747 5.485 -4.729) 7.450 2.093 ( -8.417 0.683 -0.834) 8.486 2.276 ( -1.084 6.574 -2.863) 7.252 2.714 ( -2.412 6.759 -13.479) 15.271 ======================= Grid point 219 (58/84) ======================= q-point: ( 0.54 0.23 0.08) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 2.00e-05 1.56e-04 Number of triplets: 1099 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.011 ( -9.211 2.207 1.291) 9.559 1.125 ( -0.438 0.142 -0.813) 0.934 1.664 ( -5.786 4.713 -7.747) 10.757 2.190 ( -8.524 0.352 -2.474) 8.883 2.289 ( -3.135 3.181 -7.257) 8.521 2.706 ( -3.495 6.949 -7.915) 11.098 ======================= Grid point 220 (59/84) ======================= q-point: (-0.38 0.23 0.08) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 2.00e-05 1.56e-04 Number of triplets: 1099 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.056 ( 1.028 -1.652 -8.589) 8.807 1.110 ( -2.553 1.163 0.361) 2.828 1.700 ( -7.196 1.891 -6.032) 9.578 2.179 ( -2.061 1.279 -9.550) 9.853 2.333 ( -8.964 -0.502 -1.871) 9.171 2.754 ( -5.212 3.522 -3.905) 7.404 ======================= Grid point 221 (60/84) ======================= q-point: (-0.31 0.23 0.08) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 2.00e-05 1.56e-04 Number of triplets: 1099 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.866 ( 1.598 -2.127 -16.149) 16.367 1.122 ( 0.774 -0.545 -0.194) 0.967 1.727 ( -4.652 -1.393 -2.067) 5.278 2.097 ( -1.289 0.473 -8.748) 8.855 2.386 ( -4.997 -2.703 -0.896) 5.751 2.816 ( -8.028 -0.337 -1.926) 8.263 ======================= Grid point 222 (61/84) ======================= q-point: (-0.23 0.23 0.08) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 2.00e-05 1.56e-04 Number of triplets: 1099 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.619 ( 1.772 -2.653 -15.625) 15.948 1.082 ( 2.070 -2.558 -0.318) 3.306 1.717 ( -0.568 -4.415 0.317) 4.463 2.023 ( -0.635 -0.173 -5.384) 5.424 2.357 ( 0.047 -5.585 -0.576) 5.615 2.892 ( -9.865 -1.995 -0.718) 10.090 ======================= Grid point 223 (62/84) ======================= q-point: (-0.15 0.23 0.08) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 2.00e-05 1.56e-04 Number of triplets: 595 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.450 ( 2.421 -3.344 0.000) 4.129 1.006 ( 2.376 -5.685 0.000) 6.161 1.632 ( 4.417 -6.340 0.000) 7.727 1.992 ( -0.136 -0.472 0.000) 0.491 2.253 ( 3.006 -7.483 0.000) 8.064 2.983 ( -9.776 -1.659 0.000) 9.916 ======================= Grid point 230 (63/84) ======================= q-point: ( 0.38 0.31 0.08) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 2.00e-05 1.56e-04 Number of triplets: 595 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.412 ( 0.000 2.831 0.833) 2.951 0.765 ( 0.000 19.591 1.652) 19.661 1.572 ( -0.000 -0.757 -4.286) 4.352 1.966 ( 0.000 0.472 -0.965) 1.075 2.079 ( 0.000 7.997 -0.810) 8.038 2.522 ( -0.000 5.272 -19.154) 19.866 ======================= Grid point 231 (64/84) ======================= q-point: ( 0.46 0.31 0.08) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 2.00e-05 1.56e-04 Number of triplets: 1099 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.581 ( -17.717 2.855 0.708) 17.959 0.988 ( -1.237 12.152 1.881) 12.358 1.487 ( 0.715 3.192 -10.893) 11.374 1.990 ( -5.189 0.516 -1.287) 5.371 2.142 ( -0.663 5.757 -5.043) 7.682 2.416 ( -1.659 10.475 -14.236) 17.752 ======================= Grid point 232 (65/84) ======================= q-point: ( 0.54 0.31 0.08) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 2.00e-05 1.56e-04 Number of triplets: 1099 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.841 ( -17.042 2.551 0.974) 17.259 1.081 ( -0.582 1.476 -4.467) 4.741 1.419 ( -3.068 8.598 -11.311) 14.536 2.058 ( -6.899 0.756 -2.795) 7.482 2.112 ( -3.945 2.370 -8.843) 9.969 2.472 ( -2.030 12.826 -5.677) 14.172 ======================= Grid point 233 (66/84) ======================= q-point: ( 0.62 0.31 0.08) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 2.00e-05 1.56e-04 Number of triplets: 1099 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.934 ( 0.716 -1.295 -16.965) 17.029 1.034 ( -8.736 2.022 0.650) 8.991 1.506 ( -8.121 6.067 -2.686) 10.487 2.027 ( -1.805 1.842 -8.379) 8.767 2.188 ( -11.778 -0.183 -1.509) 11.875 2.590 ( -2.820 9.693 -2.542) 10.410 ======================= Grid point 234 (67/84) ======================= q-point: (-0.31 0.31 0.08) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 2.00e-05 1.56e-04 Number of triplets: 1099 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.699 ( 0.662 -1.548 -16.149) 16.237 1.116 ( -2.137 0.703 0.123) 2.253 1.642 ( -7.976 1.885 0.408) 8.206 1.982 ( -1.641 1.139 -5.373) 5.732 2.305 ( -10.577 -1.198 -0.589) 10.661 2.699 ( -4.913 4.484 -1.022) 6.730 ======================= Grid point 235 (68/84) ======================= q-point: (-0.23 0.31 0.08) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 2.00e-05 1.56e-04 Number of triplets: 595 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.559 ( 0.978 -2.321 0.000) 2.519 1.120 ( 0.890 -0.876 -0.000) 1.249 1.726 ( -4.745 -1.531 0.000) 4.985 1.975 ( -1.230 0.540 0.000) 1.343 2.375 ( -5.266 -2.930 0.000) 6.026 2.794 ( -8.166 -0.167 0.000) 8.168 ======================= Grid point 244 (69/84) ======================= q-point: ( 0.46 0.38 0.08) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 2.00e-05 1.56e-04 Number of triplets: 595 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.417 ( 0.000 3.040 -0.287) 3.054 0.799 ( 0.000 21.006 1.140) 21.037 1.298 ( -0.000 -0.228 -19.754) 19.755 1.938 ( 0.000 0.413 -1.268) 1.334 2.015 ( 0.000 3.291 -6.409) 7.205 2.131 ( 0.000 10.751 -9.257) 14.187 ======================= Grid point 245 (70/84) ======================= q-point: ( 0.54 0.38 0.08) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 2.00e-05 1.56e-04 Number of triplets: 1099 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.590 ( -19.152 2.977 0.106) 19.382 0.953 ( -0.244 2.241 -13.297) 13.487 1.127 ( -1.376 14.792 -9.493) 17.630 1.947 ( -1.057 1.704 -6.500) 6.803 1.963 ( -5.061 0.589 -2.320) 5.599 2.237 ( -0.841 14.693 -2.880) 14.996 ======================= Grid point 246 (71/84) ======================= q-point: ( 0.62 0.38 0.08) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 2.00e-05 1.56e-04 Number of triplets: 1099 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.725 ( -0.089 -0.247 -18.293) 18.295 0.857 ( -17.633 2.543 0.311) 17.818 1.308 ( -5.384 11.446 -0.073) 12.649 1.910 ( -1.216 1.694 -4.389) 4.859 2.044 ( -9.717 0.168 -0.731) 9.746 2.400 ( -1.451 14.048 -1.255) 14.178 ======================= Grid point 247 (72/84) ======================= q-point: (-0.31 0.38 0.08) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 2.00e-05 1.56e-04 Number of triplets: 595 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.602 ( -0.212 -0.585 0.000) 0.623 1.042 ( -8.570 1.923 0.000) 8.783 1.497 ( -8.897 5.870 0.000) 10.659 1.917 ( -1.422 1.407 0.000) 2.001 2.171 ( -12.195 -0.400 0.000) 12.202 2.562 ( -2.578 10.214 -0.000) 10.535 ======================= Grid point 258 (73/84) ======================= q-point: ( 0.54 0.46 0.08) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 2.00e-05 1.56e-04 Number of triplets: 595 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.407 ( 0.000 3.244 -0.318) 3.260 0.720 ( -0.000 0.689 -19.995) 20.007 0.831 ( -0.000 23.255 -1.290) 23.291 1.859 ( -0.000 1.175 -3.683) 3.866 1.914 ( 0.000 0.395 -0.575) 0.698 2.051 ( -0.000 11.549 -1.006) 11.593 ======================= Grid point 259 (74/84) ======================= q-point: (-0.38 -0.54 0.08) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 2.00e-05 1.56e-04 Number of triplets: 595 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.589 ( -0.374 0.670 -0.000) 0.767 0.590 ( -19.878 3.027 0.000) 20.107 1.091 ( -2.164 18.043 -0.000) 18.172 1.856 ( -0.593 1.410 -0.000) 1.530 1.947 ( -5.201 0.376 0.000) 5.214 2.207 ( -0.680 14.622 -0.000) 14.638 ======================= Grid point 403 (75/84) ======================= q-point: ( 0.46 0.31 0.15) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 2.00e-05 1.56e-04 Number of triplets: 595 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.490 ( 0.000 3.379 0.970) 3.515 1.060 ( 0.000 5.568 2.053) 5.935 1.634 ( 0.000 5.104 -4.654) 6.907 1.977 ( -0.000 0.289 -1.083) 1.121 2.262 ( 0.000 6.548 -2.974) 7.192 2.687 ( 0.000 7.472 -13.813) 15.704 ======================= Grid point 404 (76/84) ======================= q-point: ( 0.54 0.31 0.15) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 2.00e-05 1.56e-04 Number of triplets: 1099 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.649 ( -16.444 2.646 0.773) 16.673 1.115 ( -0.253 1.196 -0.181) 1.235 1.607 ( 0.231 4.544 -8.786) 9.894 1.997 ( -5.452 -0.097 -1.463) 5.646 2.248 ( -0.799 3.431 -9.707) 10.326 2.659 ( -0.857 7.516 -7.523) 10.668 ======================= Grid point 405 (77/84) ======================= q-point: ( 0.62 0.31 0.15) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 2.00e-05 1.56e-04 Number of triplets: 1099 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.895 ( -16.726 1.989 0.895) 16.868 1.072 ( 0.341 -1.232 -7.666) 7.772 1.553 ( -2.926 1.976 -8.075) 8.813 2.059 ( -8.519 -0.725 -1.774) 8.731 2.162 ( -2.275 1.786 -11.526) 11.883 2.677 ( -1.706 2.977 -3.397) 4.828 ======================= Grid point 417 (78/84) ======================= q-point: ( 0.54 0.38 0.15) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 2.00e-05 1.56e-04 Number of triplets: 595 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.499 ( 0.000 3.499 -0.079) 3.500 1.073 ( -0.000 2.610 -3.392) 4.280 1.402 ( -0.000 8.132 -13.268) 15.562 1.946 ( 0.000 0.191 -1.316) 1.330 2.081 ( 0.000 2.715 -10.518) 10.863 2.451 ( -0.000 13.358 -5.185) 14.329 ======================= Grid point 418 (79/84) ======================= q-point: ( 0.62 0.38 0.15) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 2.00e-05 1.56e-04 Number of triplets: 1099 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.659 ( -17.729 2.621 0.149) 17.922 0.944 ( 0.177 -1.147 -17.232) 17.271 1.402 ( -1.070 6.973 -4.221) 8.221 1.963 ( -5.092 -0.195 -1.201) 5.236 1.998 ( -1.002 1.902 -8.605) 8.870 2.554 ( -0.653 9.765 -2.269) 10.047 ======================= Grid point 419 (80/84) ======================= q-point: (-0.31 0.38 0.15) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 2.00e-05 1.56e-04 Number of triplets: 1099 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.707 ( 0.060 -1.374 -17.350) 17.405 0.909 ( -17.189 1.859 0.273) 17.292 1.461 ( -4.434 1.869 -0.497) 4.837 1.946 ( -1.209 1.213 -4.930) 5.219 2.034 ( -9.485 -1.015 -0.801) 9.572 2.630 ( -1.549 3.798 -0.899) 4.199 ======================= Grid point 420 (81/84) ======================= q-point: (-0.23 0.38 0.15) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 2.00e-05 1.56e-04 Number of triplets: 595 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.569 ( -0.048 -2.240 0.000) 2.241 1.076 ( -7.261 0.988 0.000) 7.328 1.539 ( -9.207 -2.275 0.000) 9.484 1.942 ( -1.378 0.639 0.000) 1.519 2.140 ( -11.905 -2.056 0.000) 12.081 2.658 ( -3.251 -2.754 0.000) 4.261 ======================= Grid point 431 (82/84) ======================= q-point: ( 0.62 0.46 0.15) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 2.00e-05 1.56e-04 Number of triplets: 595 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.493 ( 0.000 3.613 -0.209) 3.619 0.723 ( -0.000 -0.178 -18.949) 18.950 1.259 ( -0.000 12.170 -0.401) 12.176 1.895 ( -0.000 1.684 -4.195) 4.520 1.922 ( 0.000 0.159 -0.584) 0.606 2.385 ( -0.000 14.181 -1.186) 14.231 ======================= Grid point 432 (83/84) ======================= q-point: (-0.31 -0.54 0.15) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 2.00e-05 1.56e-04 Number of triplets: 595 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.594 ( -0.259 -0.405 0.000) 0.481 0.660 ( -18.365 2.612 0.000) 18.550 1.377 ( -1.504 6.641 -0.000) 6.810 1.891 ( -0.602 1.415 -0.000) 1.538 1.949 ( -5.123 -0.271 0.000) 5.130 2.529 ( -0.633 10.115 -0.000) 10.134 ======================= Grid point 605 (84/84) ======================= q-point: ( 0.69 0.46 0.23) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 2.00e-05 1.56e-04 Number of triplets: 595 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.564 ( 0.000 2.185 -0.189) 2.193 0.707 ( -0.000 -1.298 -17.948) 17.995 1.426 ( -0.000 2.354 -0.914) 2.525 1.917 ( 0.000 -0.670 -0.596) 0.897 1.931 ( 0.000 1.229 -4.763) 4.919 2.613 ( -0.000 3.528 -0.900) 3.641 =================== 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 3/13182 10.0 99.407 99.407 99.407 -0.000 0.000 0.000 3/13182 20.0 32.396 32.396 32.396 -0.000 0.000 0.000 3/13182 30.0 17.547 17.547 17.547 -0.000 0.000 0.000 3/13182 40.0 11.986 11.986 11.986 -0.000 0.000 0.000 3/13182 50.0 9.151 9.151 9.151 -0.000 0.000 0.000 3/13182 60.0 7.430 7.430 7.430 -0.000 0.000 0.000 3/13182 70.0 6.269 6.269 6.269 -0.000 0.000 0.000 3/13182 80.0 5.430 5.430 5.430 -0.000 0.000 0.000 3/13182 90.0 4.793 4.793 4.793 -0.000 0.000 0.000 3/13182 100.0 4.293 4.293 4.293 -0.000 0.000 0.000 3/13182 110.0 3.889 3.889 3.889 -0.000 0.000 0.000 3/13182 120.0 3.555 3.555 3.555 -0.000 0.000 0.000 3/13182 130.0 3.275 3.275 3.275 -0.000 0.000 0.000 3/13182 140.0 3.036 3.036 3.036 -0.000 0.000 0.000 3/13182 150.0 2.830 2.830 2.830 -0.000 0.000 0.000 3/13182 160.0 2.650 2.650 2.650 -0.000 0.000 0.000 3/13182 170.0 2.492 2.492 2.492 -0.000 0.000 0.000 3/13182 180.0 2.352 2.352 2.352 -0.000 0.000 0.000 3/13182 190.0 2.227 2.227 2.227 -0.000 0.000 0.000 3/13182 200.0 2.114 2.114 2.114 -0.000 0.000 0.000 3/13182 210.0 2.013 2.013 2.013 -0.000 0.000 0.000 3/13182 220.0 1.920 1.920 1.920 -0.000 0.000 0.000 3/13182 230.0 1.836 1.836 1.836 -0.000 0.000 0.000 3/13182 240.0 1.759 1.759 1.759 -0.000 0.000 0.000 3/13182 250.0 1.689 1.689 1.689 -0.000 0.000 0.000 3/13182 260.0 1.623 1.623 1.623 -0.000 0.000 0.000 3/13182 270.0 1.563 1.563 1.563 -0.000 0.000 0.000 3/13182 280.0 1.507 1.507 1.507 -0.000 0.000 0.000 3/13182 290.0 1.455 1.455 1.455 -0.000 0.000 0.000 3/13182 300.0 1.406 1.406 1.406 -0.000 0.000 0.000 3/13182 310.0 1.360 1.360 1.360 -0.000 0.000 0.000 3/13182 320.0 1.318 1.318 1.318 -0.000 0.000 0.000 3/13182 330.0 1.278 1.278 1.278 -0.000 0.000 0.000 3/13182 340.0 1.240 1.240 1.240 -0.000 0.000 0.000 3/13182 350.0 1.204 1.204 1.204 -0.000 0.000 0.000 3/13182 360.0 1.171 1.171 1.171 -0.000 0.000 0.000 3/13182 370.0 1.139 1.139 1.139 -0.000 0.000 0.000 3/13182 380.0 1.109 1.109 1.109 -0.000 0.000 0.000 3/13182 390.0 1.081 1.081 1.081 -0.000 0.000 0.000 3/13182 400.0 1.054 1.054 1.054 -0.000 0.000 0.000 3/13182 410.0 1.028 1.028 1.028 -0.000 0.000 0.000 3/13182 420.0 1.003 1.003 1.003 -0.000 0.000 0.000 3/13182 430.0 0.980 0.980 0.980 -0.000 0.000 0.000 3/13182 440.0 0.958 0.958 0.958 -0.000 0.000 0.000 3/13182 450.0 0.936 0.936 0.936 -0.000 0.000 0.000 3/13182 460.0 0.916 0.916 0.916 -0.000 0.000 0.000 3/13182 470.0 0.896 0.896 0.896 -0.000 0.000 0.000 3/13182 480.0 0.878 0.878 0.878 -0.000 0.000 0.000 3/13182 490.0 0.860 0.860 0.860 -0.000 0.000 0.000 3/13182 500.0 0.843 0.843 0.843 -0.000 0.000 0.000 3/13182 510.0 0.826 0.826 0.826 -0.000 0.000 0.000 3/13182 520.0 0.810 0.810 0.810 -0.000 0.000 0.000 3/13182 530.0 0.795 0.795 0.795 -0.000 0.000 0.000 3/13182 540.0 0.780 0.780 0.780 -0.000 0.000 0.000 3/13182 550.0 0.766 0.766 0.766 -0.000 0.000 0.000 3/13182 560.0 0.752 0.752 0.752 -0.000 0.000 0.000 3/13182 570.0 0.739 0.739 0.739 -0.000 0.000 0.000 3/13182 580.0 0.726 0.726 0.726 -0.000 0.000 0.000 3/13182 590.0 0.714 0.714 0.714 -0.000 0.000 0.000 3/13182 600.0 0.702 0.702 0.702 -0.000 0.000 0.000 3/13182 610.0 0.691 0.691 0.691 -0.000 0.000 0.000 3/13182 620.0 0.679 0.679 0.679 -0.000 0.000 0.000 3/13182 630.0 0.669 0.669 0.669 -0.000 0.000 0.000 3/13182 640.0 0.658 0.658 0.658 -0.000 0.000 0.000 3/13182 650.0 0.648 0.648 0.648 -0.000 0.000 0.000 3/13182 660.0 0.638 0.638 0.638 -0.000 0.000 0.000 3/13182 670.0 0.629 0.629 0.629 -0.000 0.000 0.000 3/13182 680.0 0.619 0.619 0.619 -0.000 0.000 0.000 3/13182 690.0 0.610 0.610 0.610 -0.000 0.000 0.000 3/13182 700.0 0.602 0.602 0.602 -0.000 0.000 0.000 3/13182 710.0 0.593 0.593 0.593 -0.000 0.000 0.000 3/13182 720.0 0.585 0.585 0.585 -0.000 0.000 0.000 3/13182 730.0 0.577 0.577 0.577 -0.000 0.000 0.000 3/13182 740.0 0.569 0.569 0.569 -0.000 0.000 0.000 3/13182 750.0 0.562 0.562 0.562 -0.000 0.000 0.000 3/13182 760.0 0.554 0.554 0.554 -0.000 0.000 0.000 3/13182 770.0 0.547 0.547 0.547 -0.000 0.000 0.000 3/13182 780.0 0.540 0.540 0.540 -0.000 0.000 0.000 3/13182 790.0 0.533 0.533 0.533 -0.000 0.000 0.000 3/13182 800.0 0.526 0.526 0.526 -0.000 0.000 0.000 3/13182 810.0 0.520 0.520 0.520 -0.000 0.000 0.000 3/13182 820.0 0.514 0.514 0.514 -0.000 0.000 0.000 3/13182 830.0 0.507 0.507 0.507 -0.000 0.000 0.000 3/13182 840.0 0.501 0.501 0.501 -0.000 0.000 0.000 3/13182 850.0 0.496 0.496 0.496 -0.000 0.000 0.000 3/13182 860.0 0.490 0.490 0.490 -0.000 0.000 0.000 3/13182 870.0 0.484 0.484 0.484 -0.000 0.000 0.000 3/13182 880.0 0.479 0.479 0.479 -0.000 0.000 0.000 3/13182 890.0 0.473 0.473 0.473 -0.000 0.000 0.000 3/13182 900.0 0.468 0.468 0.468 -0.000 0.000 0.000 3/13182 910.0 0.463 0.463 0.463 -0.000 0.000 0.000 3/13182 920.0 0.458 0.458 0.458 -0.000 0.000 0.000 3/13182 930.0 0.453 0.453 0.453 -0.000 0.000 0.000 3/13182 940.0 0.448 0.448 0.448 -0.000 0.000 0.000 3/13182 950.0 0.443 0.443 0.443 -0.000 0.000 0.000 3/13182 960.0 0.439 0.439 0.439 -0.000 0.000 0.000 3/13182 970.0 0.434 0.434 0.434 -0.000 0.000 0.000 3/13182 980.0 0.430 0.430 0.430 -0.000 0.000 0.000 3/13182 990.0 0.425 0.425 0.425 -0.000 0.000 0.000 3/13182 1000.0 0.421 0.421 0.421 -0.000 0.000 0.000 3/13182 Thermal conductivity related properties were written into "kappa-m131313.hdf5". Summary of calculation was written in "phono3py.yaml". -------------------------[time 2026-01-08 18:07:56]------------------------- _ ___ _ __ __| | / _ \ '_ \ / _` | | __/ | | | (_| | \___|_| |_|\__,_|