----------------------------- ------- calculate fc2 ------- ----------------------------- _ _ __ | |__ ___ _ __ ___ _ __ _ _ | '_ \| '_ \ / _ \| '_ \ / _ \ | '_ \| | | | | |_) | | | | (_) | | | | (_) || |_) | |_| | | .__/|_| |_|\___/|_| |_|\___(_) .__/ \__, | |_| |_| |___/ 2.47.1 -------------------------[time 2026-01-08 19:18:19]------------------------- 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 3.597831940000000 3.597831940000000 b 3.597831940000000 0.000000000000000 3.597831940000000 c 3.597831940000000 3.597831940000000 0.000000000000000 Atomic positions (fractional): *1 Cs 0.00000000000000 0.00000000000000 0.00000000000000 132.905 *2 Br 0.50000000000000 0.50000000000000 0.50000000000000 79.904 -------------------------------- unit cell --------------------------------- Lattice vectors: a 7.195663880000001 0.000000000000000 0.000000000000000 b 0.000000000000000 7.195663880000001 0.000000000000000 c 0.000000000000000 0.000000000000000 7.195663880000001 Atomic positions (fractional): *1 Cs 0.00000000000000 0.00000000000000 0.00000000000000 132.905 > 1 2 Cs 0.00000000000000 0.50000000000000 0.50000000000000 132.905 > 1 3 Cs 0.50000000000000 0.00000000000000 0.50000000000000 132.905 > 1 4 Cs 0.50000000000000 0.50000000000000 0.00000000000000 132.905 > 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 14.391327760000001 0.000000000000000 0.000000000000000 b 0.000000000000000 14.391327760000001 0.000000000000000 c 0.000000000000000 0.000000000000000 14.391327760000001 Atomic positions (fractional): *1 Cs 0.00000000000000 0.00000000000000 0.00000000000000 132.905 > 1 2 Cs 0.50000000000000 0.00000000000000 0.00000000000000 132.905 > 1 3 Cs 0.00000000000000 0.50000000000000 0.00000000000000 132.905 > 1 4 Cs 0.50000000000000 0.50000000000000 0.00000000000000 132.905 > 1 5 Cs 0.00000000000000 0.00000000000000 0.50000000000000 132.905 > 1 6 Cs 0.50000000000000 0.00000000000000 0.50000000000000 132.905 > 1 7 Cs 0.00000000000000 0.50000000000000 0.50000000000000 132.905 > 1 8 Cs 0.50000000000000 0.50000000000000 0.50000000000000 132.905 > 1 9 Cs 0.00000000000000 0.25000000000000 0.25000000000000 132.905 > 1 10 Cs 0.50000000000000 0.25000000000000 0.25000000000000 132.905 > 1 11 Cs 0.00000000000000 0.75000000000000 0.25000000000000 132.905 > 1 12 Cs 0.50000000000000 0.75000000000000 0.25000000000000 132.905 > 1 13 Cs 0.00000000000000 0.25000000000000 0.75000000000000 132.905 > 1 14 Cs 0.50000000000000 0.25000000000000 0.75000000000000 132.905 > 1 15 Cs 0.00000000000000 0.75000000000000 0.75000000000000 132.905 > 1 16 Cs 0.50000000000000 0.75000000000000 0.75000000000000 132.905 > 1 17 Cs 0.25000000000000 0.00000000000000 0.25000000000000 132.905 > 1 18 Cs 0.75000000000000 0.00000000000000 0.25000000000000 132.905 > 1 19 Cs 0.25000000000000 0.50000000000000 0.25000000000000 132.905 > 1 20 Cs 0.75000000000000 0.50000000000000 0.25000000000000 132.905 > 1 21 Cs 0.25000000000000 0.00000000000000 0.75000000000000 132.905 > 1 22 Cs 0.75000000000000 0.00000000000000 0.75000000000000 132.905 > 1 23 Cs 0.25000000000000 0.50000000000000 0.75000000000000 132.905 > 1 24 Cs 0.75000000000000 0.50000000000000 0.75000000000000 132.905 > 1 25 Cs 0.25000000000000 0.25000000000000 0.00000000000000 132.905 > 1 26 Cs 0.75000000000000 0.25000000000000 0.00000000000000 132.905 > 1 27 Cs 0.25000000000000 0.75000000000000 0.00000000000000 132.905 > 1 28 Cs 0.75000000000000 0.75000000000000 0.00000000000000 132.905 > 1 29 Cs 0.25000000000000 0.25000000000000 0.50000000000000 132.905 > 1 30 Cs 0.75000000000000 0.25000000000000 0.50000000000000 132.905 > 1 31 Cs 0.25000000000000 0.75000000000000 0.50000000000000 132.905 > 1 32 Cs 0.75000000000000 0.75000000000000 0.50000000000000 132.905 > 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 ---------------------------- 2.6539446 0.0000000 0.0000000 0.0000000 2.6539446 0.0000000 0.0000000 0.0000000 2.6539446 -------------------------- Born effective charges -------------------------- 1 Cs 1.2331527 0.0000000 0.0000000 0.0000000 1.2331527 0.0000000 0.0000000 0.0000000 1.2331527 2 Br -1.2331527 0.0000000 0.0000000 0.0000000 -1.2331527 0.0000000 0.0000000 0.0000000 -1.2331527 ---------------------------------------------------------------------------- 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: 33 Finding block diagonal structure in projector. Using scipy connected_components. Number of blocks in projector (Sum rule): 3 --- Eigsh_solver_block: 1 / 3 --- Block_size: 28 Use standard eigh solver. --- Eigsh_solver_block: 2 / 3 --- Block_size: 3 Use standard eigh solver. --- Eigsh_solver_block: 3 / 3 --- Block_size: 2 Use standard eigh solver. Tree of FC basis block matrices: - (33, 31), data: False |-- (2, 2), data: True |-- (3, 3), 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: 33 Finding block diagonal structure in projector. Using scipy connected_components. Number of blocks in projector (Sum rule): 3 --- Eigsh_solver_block: 1 / 3 --- Block_size: 28 Use standard eigh solver. --- Eigsh_solver_block: 2 / 3 --- Block_size: 3 Use standard eigh solver. --- Eigsh_solver_block: 3 / 3 --- Block_size: 2 Use standard eigh solver. Tree of FC basis block matrices: - (33, 31), data: False |-- (2, 2), data: True |-- (3, 3), data: True |-- (28, 26), data: True Max drift after symmetrization by symfc projector: 0.00000000 (xx) 0.00000000 (xx) Force constants are written into "force_constants.hdf5". ---------------------------------------------------------------------------- One of the following run modes may be specified for phonon calculations. - Mesh sampling (MESH, --mesh) - Q-points (QPOINTS, --qpoints) - Band structure (BAND, --band) - Animation (ANIME, --anime) - Modulation (MODULATION, --modulation) - Characters of Irreps (IRREPS, --irreps) - Create displacements (CREATE_DISPLACEMENTS, -d) ---------------------------------------------------------------------------- Summary of calculation was written in "phonopy.yaml". -------------------------[time 2026-01-08 19:18:21]------------------------- _ ___ _ __ __| | / _ \ '_ \ / _` | | __/ | | | (_| | \___|_| |_|\__,_| ---------------------------- ------ calculate fc3 ------- ---------------------------- _ _____ _ __ | |__ ___ _ __ ___|___ / _ __ _ _ | '_ \| '_ \ / _ \| '_ \ / _ \ |_ \| '_ \| | | | | |_) | | | | (_) | | | | (_) |__) | |_) | |_| | | .__/|_| |_|\___/|_| |_|\___/____/| .__/ \__, | |_| |_| |___/ 3.23.0 -------------------------[time 2026-01-08 19:18:22]------------------------- 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 3.597831940000000 3.597831940000000 b 3.597831940000000 0.000000000000000 3.597831940000000 c 3.597831940000000 3.597831940000000 0.000000000000000 Atomic positions (fractional): 1 Cs 0.00000000000000 0.00000000000000 0.00000000000000 132.905 2 Br 0.50000000000000 0.50000000000000 0.50000000000000 79.904 -------------------------------- supercell --------------------------------- Lattice vectors: a 14.391327760000001 0.000000000000000 0.000000000000000 b 0.000000000000000 14.391327760000001 0.000000000000000 c 0.000000000000000 0.000000000000000 14.391327760000001 Atomic positions (fractional): 1 Cs 0.00000000000000 0.00000000000000 0.00000000000000 132.905 > 1 2 Cs 0.50000000000000 0.00000000000000 0.00000000000000 132.905 > 1 3 Cs 0.00000000000000 0.50000000000000 0.00000000000000 132.905 > 1 4 Cs 0.50000000000000 0.50000000000000 0.00000000000000 132.905 > 1 5 Cs 0.00000000000000 0.00000000000000 0.50000000000000 132.905 > 1 6 Cs 0.50000000000000 0.00000000000000 0.50000000000000 132.905 > 1 7 Cs 0.00000000000000 0.50000000000000 0.50000000000000 132.905 > 1 8 Cs 0.50000000000000 0.50000000000000 0.50000000000000 132.905 > 1 9 Cs 0.00000000000000 0.25000000000000 0.25000000000000 132.905 > 1 10 Cs 0.50000000000000 0.25000000000000 0.25000000000000 132.905 > 1 11 Cs 0.00000000000000 0.75000000000000 0.25000000000000 132.905 > 1 12 Cs 0.50000000000000 0.75000000000000 0.25000000000000 132.905 > 1 13 Cs 0.00000000000000 0.25000000000000 0.75000000000000 132.905 > 1 14 Cs 0.50000000000000 0.25000000000000 0.75000000000000 132.905 > 1 15 Cs 0.00000000000000 0.75000000000000 0.75000000000000 132.905 > 1 16 Cs 0.50000000000000 0.75000000000000 0.75000000000000 132.905 > 1 17 Cs 0.25000000000000 0.00000000000000 0.25000000000000 132.905 > 1 18 Cs 0.75000000000000 0.00000000000000 0.25000000000000 132.905 > 1 19 Cs 0.25000000000000 0.50000000000000 0.25000000000000 132.905 > 1 20 Cs 0.75000000000000 0.50000000000000 0.25000000000000 132.905 > 1 21 Cs 0.25000000000000 0.00000000000000 0.75000000000000 132.905 > 1 22 Cs 0.75000000000000 0.00000000000000 0.75000000000000 132.905 > 1 23 Cs 0.25000000000000 0.50000000000000 0.75000000000000 132.905 > 1 24 Cs 0.75000000000000 0.50000000000000 0.75000000000000 132.905 > 1 25 Cs 0.25000000000000 0.25000000000000 0.00000000000000 132.905 > 1 26 Cs 0.75000000000000 0.25000000000000 0.00000000000000 132.905 > 1 27 Cs 0.25000000000000 0.75000000000000 0.00000000000000 132.905 > 1 28 Cs 0.75000000000000 0.75000000000000 0.00000000000000 132.905 > 1 29 Cs 0.25000000000000 0.25000000000000 0.50000000000000 132.905 > 1 30 Cs 0.75000000000000 0.25000000000000 0.50000000000000 132.905 > 1 31 Cs 0.25000000000000 0.75000000000000 0.50000000000000 132.905 > 1 32 Cs 0.75000000000000 0.75000000000000 0.50000000000000 132.905 > 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 ---------------------------- 2.6539446 0.0000000 0.0000000 0.0000000 2.6539446 0.0000000 0.0000000 0.0000000 2.6539446 -------------------------- Born effective charges -------------------------- 1 Cs 1.2331527 0.0000000 0.0000000 0.0000000 1.2331527 0.0000000 0.0000000 0.0000000 1.2331527 2 Br -1.2331527 0.0000000 0.0000000 0.0000000 -1.2331527 0.0000000 0.0000000 0.0000000 -1.2331527 ---------------------------------------------------------------------------- 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: -0.00000016 (zzz) -0.00000016 (zzz) -0.00000016 (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 19:18:23]------------------------- _ ___ _ __ __| | / _ \ '_ \ / _` | | __/ | | | (_| | \___|_| |_|\__,_| ---------------------------- ------ calculate LTC ------- ---------------------------- _ _____ _ __ | |__ ___ _ __ ___|___ / _ __ _ _ | '_ \| '_ \ / _ \| '_ \ / _ \ |_ \| '_ \| | | | | |_) | | | | (_) | | | | (_) |__) | |_) | |_| | | .__/|_| |_|\___/|_| |_|\___/____/| .__/ \__, | |_| |_| |___/ 3.23.0 -------------------------[time 2026-01-08 19:18:23]------------------------- 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 3.597831940000000 3.597831940000000 b 3.597831940000000 0.000000000000000 3.597831940000000 c 3.597831940000000 3.597831940000000 0.000000000000000 Atomic positions (fractional): 1 Cs 0.00000000000000 0.00000000000000 0.00000000000000 132.905 2 Br 0.50000000000000 0.50000000000000 0.50000000000000 79.904 -------------------------------- supercell --------------------------------- Lattice vectors: a 14.391327760000001 0.000000000000000 0.000000000000000 b 0.000000000000000 14.391327760000001 0.000000000000000 c 0.000000000000000 0.000000000000000 14.391327760000001 Atomic positions (fractional): 1 Cs 0.00000000000000 0.00000000000000 0.00000000000000 132.905 > 1 2 Cs 0.50000000000000 0.00000000000000 0.00000000000000 132.905 > 1 3 Cs 0.00000000000000 0.50000000000000 0.00000000000000 132.905 > 1 4 Cs 0.50000000000000 0.50000000000000 0.00000000000000 132.905 > 1 5 Cs 0.00000000000000 0.00000000000000 0.50000000000000 132.905 > 1 6 Cs 0.50000000000000 0.00000000000000 0.50000000000000 132.905 > 1 7 Cs 0.00000000000000 0.50000000000000 0.50000000000000 132.905 > 1 8 Cs 0.50000000000000 0.50000000000000 0.50000000000000 132.905 > 1 9 Cs 0.00000000000000 0.25000000000000 0.25000000000000 132.905 > 1 10 Cs 0.50000000000000 0.25000000000000 0.25000000000000 132.905 > 1 11 Cs 0.00000000000000 0.75000000000000 0.25000000000000 132.905 > 1 12 Cs 0.50000000000000 0.75000000000000 0.25000000000000 132.905 > 1 13 Cs 0.00000000000000 0.25000000000000 0.75000000000000 132.905 > 1 14 Cs 0.50000000000000 0.25000000000000 0.75000000000000 132.905 > 1 15 Cs 0.00000000000000 0.75000000000000 0.75000000000000 132.905 > 1 16 Cs 0.50000000000000 0.75000000000000 0.75000000000000 132.905 > 1 17 Cs 0.25000000000000 0.00000000000000 0.25000000000000 132.905 > 1 18 Cs 0.75000000000000 0.00000000000000 0.25000000000000 132.905 > 1 19 Cs 0.25000000000000 0.50000000000000 0.25000000000000 132.905 > 1 20 Cs 0.75000000000000 0.50000000000000 0.25000000000000 132.905 > 1 21 Cs 0.25000000000000 0.00000000000000 0.75000000000000 132.905 > 1 22 Cs 0.75000000000000 0.00000000000000 0.75000000000000 132.905 > 1 23 Cs 0.25000000000000 0.50000000000000 0.75000000000000 132.905 > 1 24 Cs 0.75000000000000 0.50000000000000 0.75000000000000 132.905 > 1 25 Cs 0.25000000000000 0.25000000000000 0.00000000000000 132.905 > 1 26 Cs 0.75000000000000 0.25000000000000 0.00000000000000 132.905 > 1 27 Cs 0.25000000000000 0.75000000000000 0.00000000000000 132.905 > 1 28 Cs 0.75000000000000 0.75000000000000 0.00000000000000 132.905 > 1 29 Cs 0.25000000000000 0.25000000000000 0.50000000000000 132.905 > 1 30 Cs 0.75000000000000 0.25000000000000 0.50000000000000 132.905 > 1 31 Cs 0.25000000000000 0.75000000000000 0.50000000000000 132.905 > 1 32 Cs 0.75000000000000 0.75000000000000 0.50000000000000 132.905 > 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 ---------------------------- 2.6539446 0.0000000 0.0000000 0.0000000 2.6539446 0.0000000 0.0000000 0.0000000 2.6539446 -------------------------- Born effective charges -------------------------- 1 Cs 1.2331527 0.0000000 0.0000000 0.0000000 1.2331527 0.0000000 0.0000000 0.0000000 1.2331527 2 Br -1.2331527 0.0000000 0.0000000 0.0000000 -1.2331527 0.0000000 0.0000000 0.0000000 -1.2331527 ---------------------------------------------------------------------------- fc3 was read from "fc3.hdf5". fc2 was read from "fc2.hdf5". ----------------------------- Force constants ------------------------------ Max drift of fc3: -0.00000016 (zzz) -0.00000016 (zzz) -0.00000016 (zzz) Max drift of fc2: 0.00000000 (xx) 0.00000000 (xx) --------------------------- Calculation settings --------------------------- Non-analytical term correction (NAC): True NAC unit conversion factor: 14.39965 BZ integration: Tetrahedron-method Temperature: 0.0 10.0 20.0 30.0 40.0 ... 1000.0 Cutoff frequency: 0.01 Frequency conversion factor to THz: 15.63330 Length for sampling mesh generation: 50.00 Generating grid system ... [ 12 12 12 ] 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: 0.92, Number of G-points: 307, Lambda: 0.16 Running harmonic phonon calculations... -------------------- Lattice thermal conductivity (RTA) -------------------- ======================= Grid point 0 (1/72) ======================= q-point: ( 0.00 0.00 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 1.56e-04 Number of triplets: 72 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 2.036 ( 0.000 0.000 0.000) 0.000 2.036 ( 0.000 0.000 0.000) 0.000 2.036 ( 0.000 0.000 0.000) 0.000 ======================= Grid point 1 (2/72) ======================= q-point: ( 0.08 0.00 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 1.56e-04 Number of triplets: 182 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.269 ( -7.743 7.743 7.743) 13.412 0.269 ( -7.743 7.743 7.743) 13.412 0.402 ( -11.591 11.591 11.591) 20.077 2.028 ( 0.468 -0.468 -0.468) 0.811 2.028 ( 0.468 -0.468 -0.468) 0.811 3.071 ( 1.534 -1.534 -1.534) 2.658 ======================= Grid point 2 (3/72) ======================= q-point: ( 0.17 0.00 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 1.56e-04 Number of triplets: 189 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.537 ( -7.680 7.680 7.680) 13.302 0.537 ( -7.680 7.680 7.680) 13.302 0.804 ( -11.492 11.492 11.492) 19.905 2.007 ( 0.686 -0.686 -0.686) 1.188 2.007 ( 0.686 -0.686 -0.686) 1.188 2.995 ( 2.793 -2.793 -2.793) 4.837 ======================= Grid point 3 (4/72) ======================= q-point: ( 0.25 0.00 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 1.56e-04 Number of triplets: 182 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.797 ( -7.208 7.208 7.208) 12.484 0.797 ( -7.208 7.208 7.208) 12.484 1.196 ( -10.994 10.994 10.994) 19.042 1.982 ( 0.754 -0.754 -0.754) 1.306 1.982 ( 0.754 -0.754 -0.754) 1.306 2.880 ( 3.747 -3.747 -3.747) 6.490 ======================= Grid point 4 (5/72) ======================= q-point: ( 0.33 0.00 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 1.56e-04 Number of triplets: 189 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.029 ( -5.982 5.982 5.982) 10.361 1.029 ( -5.982 5.982 5.982) 10.361 1.560 ( -9.833 9.833 9.833) 17.030 1.954 ( 0.874 -0.874 -0.874) 1.514 1.954 ( 0.874 -0.874 -0.874) 1.514 2.737 ( 4.496 -4.496 -4.496) 7.787 ======================= Grid point 5 (6/72) ======================= q-point: ( 0.42 0.00 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 1.56e-04 Number of triplets: 182 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.200 ( -3.631 3.631 3.631) 6.289 1.200 ( -3.631 3.631 3.631) 6.289 1.866 ( -7.376 7.376 7.376) 12.776 1.923 ( 0.794 -0.794 -0.794) 1.375 1.923 ( 0.794 -0.794 -0.794) 1.375 2.575 ( 4.522 -4.522 -4.522) 7.833 ======================= Grid point 6 (7/72) ======================= q-point: (-0.50 0.00 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 1.56e-04 Number of triplets: 98 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.266 ( -0.000 0.000 0.000) 0.000 1.266 ( -0.000 0.000 0.000) 0.000 1.907 ( -0.000 0.000 0.000) 0.000 1.907 ( -0.000 0.000 0.000) 0.000 2.016 ( -0.000 0.000 0.000) 0.000 2.475 ( 0.000 -0.000 -0.000) 0.000 ======================= Grid point 14 (8/72) ======================= q-point: ( 0.08 0.08 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 1.56e-04 Number of triplets: 159 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.057 ( -0.000 0.000 2.649) 2.649 0.057 ( -0.000 0.000 2.649) 2.649 0.621 ( -0.000 0.000 25.715) 25.715 2.052 ( -0.000 0.000 1.284) 1.284 2.052 ( -0.000 0.000 1.284) 1.284 3.024 ( 0.000 -0.000 -6.404) 6.404 ======================= Grid point 15 (9/72) ======================= q-point: ( 0.17 0.08 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 1.56e-04 Number of triplets: 468 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.289 ( -11.183 11.183 1.377) 15.876 0.359 ( -13.904 13.904 1.919) 19.756 0.921 ( -1.321 1.321 23.246) 23.321 2.028 ( 2.618 -2.618 1.182) 3.887 2.058 ( 0.964 -0.964 1.730) 2.203 2.949 ( -0.776 0.776 -8.714) 8.783 ======================= Grid point 16 (10/72) ======================= q-point: ( 0.25 0.08 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 1.56e-04 Number of triplets: 474 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.566 ( -11.068 11.068 1.595) 15.734 0.696 ( -12.094 12.094 3.796) 17.519 1.218 ( -3.183 3.183 18.868) 19.397 1.978 ( 2.084 -2.084 0.080) 2.949 2.049 ( 1.646 -1.646 1.980) 3.055 2.851 ( 0.152 -0.152 -9.327) 9.330 ======================= Grid point 17 (11/72) ======================= q-point: ( 0.33 0.08 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 1.56e-04 Number of triplets: 468 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.831 ( -10.015 10.015 1.585) 14.251 0.994 ( -8.526 8.526 5.718) 13.345 1.499 ( -5.517 5.517 11.950) 14.271 1.940 ( 1.099 -1.099 -0.020) 1.555 2.027 ( 2.182 -2.182 1.808) 3.576 2.727 ( 1.331 -1.331 -9.147) 9.338 ======================= Grid point 18 (12/72) ======================= q-point: ( 0.42 0.08 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 1.56e-04 Number of triplets: 474 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.058 ( -7.949 7.949 1.153) 11.301 1.205 ( -3.775 3.775 5.135) 7.407 1.729 ( -6.873 6.873 1.255) 9.801 1.945 ( -0.099 0.099 4.429) 4.431 1.989 ( 2.583 -2.583 1.179) 3.838 2.582 ( 2.286 -2.286 -8.226) 8.839 ======================= Grid point 19 (13/72) ======================= q-point: ( 0.50 0.08 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 1.56e-04 Number of triplets: 468 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.214 ( -4.482 4.482 0.412) 6.351 1.269 ( 0.573 -0.573 -0.801) 1.139 1.838 ( -4.393 4.393 -2.818) 6.822 1.939 ( 2.302 -2.302 0.317) 3.271 2.034 ( -0.740 0.740 4.523) 4.643 2.457 ( 0.751 -0.751 -4.706) 4.824 ======================= Grid point 20 (14/72) ======================= q-point: (-0.42 0.08 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 1.56e-04 Number of triplets: 474 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.171 ( 2.863 -2.863 -8.247) 9.187 1.262 ( 0.589 -0.589 -0.348) 0.903 1.867 ( 0.404 -0.404 -4.168) 4.207 1.900 ( 0.694 -0.694 -0.540) 1.121 2.017 ( 3.239 -3.239 2.253) 5.105 2.490 ( -4.961 4.961 0.410) 7.028 ======================= Grid point 21 (15/72) ======================= q-point: (-0.33 0.08 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 1.56e-04 Number of triplets: 468 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.964 ( 3.777 -3.777 -13.695) 14.700 1.181 ( 5.502 -5.502 -0.792) 7.821 1.682 ( 8.232 -8.232 -6.512) 13.339 1.896 ( -1.063 1.063 -1.196) 1.921 2.027 ( 1.077 -1.077 5.401) 5.612 2.635 ( -6.415 6.415 0.405) 9.081 ======================= Grid point 22 (16/72) ======================= q-point: (-0.25 0.08 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 1.56e-04 Number of triplets: 474 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.691 ( 4.035 -4.035 -17.280) 18.198 1.005 ( 8.594 -8.594 -0.809) 12.181 1.385 ( 11.453 -11.453 -4.728) 16.872 1.916 ( -1.822 1.822 -1.331) 2.900 2.061 ( 1.406 -1.406 5.069) 5.445 2.782 ( -6.083 6.083 -0.283) 8.607 ======================= Grid point 23 (17/72) ======================= q-point: (-0.17 0.08 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 1.56e-04 Number of triplets: 468 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.388 ( 4.060 -4.060 -18.192) 19.077 0.777 ( 10.233 -10.233 -0.477) 14.479 1.053 ( 13.478 -13.478 -2.393) 19.210 1.948 ( -2.029 2.029 -0.826) 2.986 2.077 ( 1.520 -1.520 3.513) 4.119 2.908 ( -5.171 5.171 -0.499) 7.329 ======================= Grid point 24 (18/72) ======================= q-point: (-0.08 0.08 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 1.56e-04 Number of triplets: 279 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.133 ( 4.594 -4.594 -0.000) 6.497 0.527 ( 11.040 -11.040 -0.000) 15.613 0.711 ( 14.752 -14.752 -0.000) 20.863 1.989 ( -1.817 1.817 0.000) 2.570 2.067 ( 1.224 -1.224 -0.000) 1.731 3.008 ( -3.751 3.751 0.000) 5.305 ======================= Grid point 27 (19/72) ======================= q-point: ( 0.17 0.17 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 1.56e-04 Number of triplets: 163 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.128 ( -0.000 0.000 3.552) 3.552 0.128 ( -0.000 0.000 3.552) 3.552 1.168 ( -0.000 0.000 21.114) 21.114 2.089 ( -0.000 0.000 1.773) 1.773 2.089 ( -0.000 0.000 1.773) 1.773 2.805 ( 0.000 -0.000 -12.273) 12.273 ======================= Grid point 28 (20/72) ======================= q-point: ( 0.25 0.17 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 1.56e-04 Number of triplets: 468 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.333 ( -10.436 10.436 2.428) 14.958 0.413 ( -14.339 14.339 2.747) 20.463 1.398 ( -0.356 0.356 17.318) 17.326 2.061 ( 3.468 -3.468 1.334) 5.082 2.100 ( 0.838 -0.838 1.700) 2.073 2.685 ( -2.392 2.392 -13.589) 14.004 ======================= Grid point 29 (21/72) ======================= q-point: ( 0.33 0.17 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 1.56e-04 Number of triplets: 476 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.609 ( -10.763 10.763 2.005) 15.353 0.779 ( -13.717 13.717 3.518) 19.716 1.569 ( -0.292 0.292 9.955) 9.964 1.997 ( 2.653 -2.653 1.705) 4.121 2.090 ( 1.564 -1.564 1.438) 2.638 2.589 ( -2.138 2.138 -12.400) 12.763 ======================= Grid point 30 (22/72) ======================= q-point: ( 0.42 0.17 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 1.56e-04 Number of triplets: 468 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.867 ( -9.626 9.626 1.489) 13.694 1.107 ( -9.922 9.922 4.234) 14.657 1.624 ( -1.138 1.138 -2.378) 2.872 2.008 ( 0.237 -0.237 5.766) 5.776 2.059 ( 2.295 -2.295 0.937) 3.378 2.492 ( -0.701 0.701 -10.034) 10.083 ======================= Grid point 31 (23/72) ======================= q-point: ( 0.50 0.17 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 1.56e-04 Number of triplets: 476 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.080 ( -7.422 7.422 0.791) 10.526 1.265 ( -0.438 0.438 -0.981) 1.159 1.655 ( -7.071 7.071 -4.886) 11.129 2.006 ( 2.887 -2.887 0.326) 4.096 2.082 ( -0.167 0.167 5.168) 5.173 2.398 ( -0.068 0.068 -6.711) 6.711 ======================= Grid point 32 (24/72) ======================= q-point: (-0.42 0.17 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 1.56e-04 Number of triplets: 468 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.145 ( 3.773 -3.773 -9.559) 10.948 1.219 ( -3.902 3.902 0.085) 5.519 1.787 ( -4.985 4.985 -1.466) 7.200 1.939 ( 2.731 -2.731 -0.203) 3.867 2.104 ( 1.860 -1.860 2.640) 3.727 2.375 ( -3.240 3.240 -2.861) 5.402 ======================= Grid point 33 (25/72) ======================= q-point: (-0.33 0.17 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 1.56e-04 Number of triplets: 476 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.910 ( 5.010 -5.010 -12.542) 14.405 1.253 ( 1.029 -1.029 -0.350) 1.497 1.772 ( 3.915 -3.915 -3.068) 6.330 1.887 ( 1.211 -1.211 -0.544) 1.797 2.114 ( 0.949 -0.949 5.153) 5.325 2.466 ( -6.676 6.676 -2.400) 9.741 ======================= Grid point 34 (26/72) ======================= q-point: (-0.25 0.17 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 1.56e-04 Number of triplets: 468 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.640 ( 6.181 -6.181 -10.807) 13.900 1.167 ( 5.729 -5.729 -0.341) 8.109 1.585 ( 8.893 -8.893 -1.981) 12.732 1.874 ( -0.644 0.644 -0.538) 1.058 2.145 ( 1.259 -1.259 3.662) 4.072 2.610 ( -7.442 7.442 -1.549) 10.638 ======================= Grid point 35 (27/72) ======================= q-point: (-0.17 0.17 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 1.56e-04 Number of triplets: 280 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.410 ( 6.917 -6.917 -0.000) 9.783 0.995 ( 8.666 -8.666 -0.000) 12.255 1.333 ( 11.670 -11.670 -0.000) 16.504 1.899 ( -1.674 1.674 0.000) 2.368 2.134 ( 1.505 -1.505 -0.000) 2.129 2.766 ( -6.585 6.585 0.000) 9.312 ======================= Grid point 40 (28/72) ======================= q-point: ( 0.25 0.25 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 1.56e-04 Number of triplets: 159 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.220 ( -0.000 0.000 4.269) 4.269 0.220 ( -0.000 0.000 4.269) 4.269 1.577 ( -0.000 0.000 13.434) 13.434 2.127 ( -0.000 0.000 1.325) 1.325 2.127 ( -0.000 0.000 1.325) 1.325 2.473 ( 0.000 -0.000 -15.599) 15.599 ======================= Grid point 41 (29/72) ======================= q-point: ( 0.33 0.25 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 1.56e-04 Number of triplets: 468 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.398 ( -9.150 9.150 2.967) 13.276 0.483 ( -14.052 14.052 3.170) 20.124 1.678 ( 1.447 -1.447 4.806) 5.224 2.085 ( 3.154 -3.154 1.113) 4.597 2.131 ( 0.765 -0.765 0.946) 1.437 2.367 ( -4.074 4.074 -11.878) 13.202 ======================= Grid point 42 (30/72) ======================= q-point: ( 0.42 0.25 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 1.56e-04 Number of triplets: 474 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.655 ( -10.136 10.136 1.870) 14.456 0.858 ( -14.477 14.477 3.120) 20.709 1.599 ( 2.942 -2.942 -7.581) 8.648 2.082 ( 0.524 -0.524 5.213) 5.265 2.113 ( 1.551 -1.551 0.540) 2.259 2.339 ( -2.847 2.847 -7.906) 8.872 ======================= Grid point 43 (31/72) ======================= q-point: ( 0.50 0.25 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 1.56e-04 Number of triplets: 468 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.897 ( -9.133 9.133 1.034) 12.957 1.184 ( -8.368 8.368 1.781) 11.967 1.443 ( -1.889 1.889 -10.899) 11.221 2.071 ( 2.391 -2.391 0.154) 3.384 2.138 ( 0.097 -0.097 4.449) 4.451 2.309 ( -1.284 1.284 -5.300) 5.603 ======================= Grid point 44 (32/72) ======================= q-point: (-0.42 0.25 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 1.56e-04 Number of triplets: 474 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.094 ( -6.962 6.962 0.373) 9.852 1.124 ( 3.949 -3.949 -9.405) 10.938 1.594 ( -10.675 10.675 -0.298) 15.100 2.007 ( 3.055 -3.055 -0.101) 4.322 2.166 ( 0.894 -0.894 2.525) 2.824 2.286 ( -1.286 1.286 -3.290) 3.760 ======================= Grid point 46 (33/72) ======================= q-point: (-0.33 0.25 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 1.56e-04 Number of triplets: 468 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.913 ( 5.292 -5.292 -7.419) 10.538 1.220 ( -3.533 3.533 -0.015) 4.996 1.768 ( -3.273 3.273 -0.349) 4.641 1.934 ( 2.942 -2.942 -0.167) 4.164 2.184 ( 0.418 -0.418 4.008) 4.051 2.299 ( -3.888 3.888 -3.734) 6.647 ======================= Grid point 47 (34/72) ======================= q-point: (-0.25 0.25 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 1.56e-04 Number of triplets: 279 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.729 ( 6.434 -6.434 -0.000) 9.099 1.248 ( 1.193 -1.193 -0.000) 1.687 1.737 ( 4.738 -4.738 -0.000) 6.700 1.880 ( 1.404 -1.404 -0.000) 1.985 2.196 ( 1.088 -1.088 -0.000) 1.539 2.419 ( -7.741 7.741 0.000) 10.947 ======================= Grid point 54 (35/72) ======================= q-point: ( 0.33 0.33 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 1.56e-04 Number of triplets: 163 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.316 ( -0.000 0.000 3.793) 3.793 0.316 ( -0.000 0.000 3.793) 3.793 1.700 ( 0.000 -0.000 -6.154) 6.154 2.148 ( -0.000 0.000 0.538) 0.538 2.148 ( -0.000 0.000 0.538) 0.538 2.192 ( 0.000 -0.000 -4.521) 4.521 ======================= Grid point 55 (36/72) ======================= q-point: ( 0.42 0.33 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 1.56e-04 Number of triplets: 468 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.462 ( -7.939 7.939 2.363) 11.474 0.551 ( -13.605 13.605 2.514) 19.404 1.541 ( 2.294 -2.294 -13.891) 14.265 2.144 ( 0.757 -0.757 0.234) 1.096 2.144 ( 0.345 -0.345 3.004) 3.044 2.217 ( -2.121 2.121 -1.456) 3.335 ======================= Grid point 56 (37/72) ======================= q-point: ( 0.50 0.33 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 1.56e-04 Number of triplets: 476 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.691 ( -9.525 9.525 1.114) 13.517 0.918 ( -14.995 14.995 2.005) 21.301 1.323 ( 2.434 -2.434 -12.981) 13.429 2.118 ( 1.585 -1.585 0.024) 2.241 2.177 ( -0.373 0.373 1.699) 1.779 2.239 ( -0.978 0.978 -0.746) 1.571 ======================= Grid point 57 (38/72) ======================= q-point: ( 0.58 0.33 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 1.56e-04 Number of triplets: 468 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.914 ( -8.791 8.791 0.366) 12.438 1.114 ( 2.969 -2.969 -5.909) 7.249 1.299 ( -13.893 13.893 -0.649) 19.658 2.071 ( 2.448 -2.448 -0.055) 3.462 2.195 ( -0.228 0.228 0.464) 0.565 2.246 ( -0.127 0.127 -0.479) 0.512 ======================= Grid point 58 (39/72) ======================= q-point: (-0.33 0.33 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 1.56e-04 Number of triplets: 280 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.984 ( 4.506 -4.506 -0.000) 6.372 1.098 ( -6.778 6.778 0.000) 9.585 1.597 ( -10.868 10.868 0.000) 15.370 2.006 ( 3.106 -3.106 -0.000) 4.393 2.210 ( -0.938 0.938 0.000) 1.326 2.234 ( 0.567 -0.567 -0.000) 0.802 ======================= Grid point 67 (40/72) ======================= q-point: ( 0.42 0.42 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 1.56e-04 Number of triplets: 159 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.387 ( -0.000 0.000 2.164) 2.164 0.387 ( -0.000 0.000 2.164) 2.164 1.394 ( 0.000 -0.000 -14.554) 14.554 2.154 ( -0.000 0.000 0.067) 0.067 2.154 ( -0.000 0.000 0.067) 0.067 2.217 ( -0.000 0.000 2.833) 2.833 ======================= Grid point 68 (41/72) ======================= q-point: ( 0.50 0.42 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 1.56e-04 Number of triplets: 468 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.500 ( -7.270 7.270 0.879) 10.319 0.593 ( -13.395 13.395 0.961) 18.968 1.238 ( 1.325 -1.325 -8.736) 8.935 2.146 ( 0.777 -0.777 -0.007) 1.099 2.163 ( -0.694 0.694 -0.144) 0.992 2.244 ( 0.003 -0.003 1.497) 1.497 ======================= Grid point 69 (42/72) ======================= q-point: (-0.42 -0.58 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 1.56e-04 Number of triplets: 279 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.704 ( -9.281 9.281 0.000) 13.126 0.945 ( -15.619 15.619 0.000) 22.089 1.144 ( 2.367 -2.367 -0.000) 3.347 2.118 ( 1.608 -1.608 -0.000) 2.273 2.180 ( -0.815 0.815 0.000) 1.153 2.250 ( 0.184 -0.184 -0.000) 0.260 ======================= Grid point 83 (43/72) ======================= q-point: (-0.50 -0.50 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 1.56e-04 Number of triplets: 100 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.412 ( -0.000 0.000 0.000) 0.000 0.412 ( -0.000 0.000 0.000) 0.000 1.199 ( -0.000 0.000 0.000) 0.000 2.154 ( -0.000 0.000 0.000) 0.000 2.154 ( -0.000 0.000 0.000) 0.000 2.254 ( -0.000 0.000 0.000) 0.000 ======================= Grid point 180 (44/72) ======================= q-point: ( 0.25 0.17 0.08) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 1.56e-04 Number of triplets: 468 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.242 ( -0.000 7.248 4.717) 8.648 0.608 ( -0.000 22.800 1.701) 22.863 1.187 ( -0.000 2.121 20.160) 20.271 1.989 ( 0.000 -5.828 1.107) 5.932 2.103 ( -0.000 1.082 1.691) 2.008 2.836 ( 0.000 0.412 -10.642) 10.650 ======================= Grid point 181 (45/72) ======================= q-point: ( 0.33 0.17 0.08) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 1.56e-04 Number of triplets: 864 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.487 ( -14.298 6.722 4.262) 16.364 0.888 ( -1.797 18.631 2.701) 18.911 1.429 ( -1.179 3.224 14.771) 15.165 1.939 ( -0.364 -4.677 0.869) 4.771 2.114 ( 3.395 1.248 1.522) 3.924 2.714 ( -1.364 -1.225 -10.968) 11.120 ======================= Grid point 182 (46/72) ======================= q-point: ( 0.42 0.17 0.08) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 1.56e-04 Number of triplets: 864 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.779 ( -14.601 6.196 3.425) 16.228 1.127 ( -2.437 11.273 3.554) 12.068 1.618 ( -2.634 5.050 5.043) 7.607 1.923 ( -0.930 -2.743 3.335) 4.417 2.092 ( 5.035 0.890 1.154) 5.242 2.586 ( -1.634 -2.860 -10.069) 10.594 ======================= Grid point 183 (47/72) ======================= q-point: ( 0.50 0.17 0.08) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 1.56e-04 Number of triplets: 864 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.034 ( -11.220 5.737 2.318) 12.813 1.257 ( -1.185 1.501 1.171) 2.242 1.726 ( -4.073 6.938 -3.861) 8.924 1.963 ( -0.467 -2.809 4.444) 5.278 2.063 ( 3.818 1.441 2.505) 4.788 2.460 ( -1.144 -3.218 -7.703) 8.426 ======================= Grid point 184 (48/72) ======================= q-point: (-0.42 0.17 0.08) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 1.56e-04 Number of triplets: 438 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.203 ( -2.536 0.000 -2.536) 3.587 1.221 ( -2.146 -0.000 -2.146) 3.035 1.780 ( -4.626 0.000 -4.626) 6.542 1.952 ( 1.662 0.000 1.662) 2.350 2.088 ( 2.271 0.000 2.271) 3.212 2.392 ( -3.116 -0.000 -3.116) 4.407 ======================= Grid point 194 (49/72) ======================= q-point: ( 0.33 0.25 0.08) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 1.56e-04 Number of triplets: 474 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.348 ( -0.000 8.658 4.399) 9.711 0.652 ( -0.000 23.068 2.093) 23.163 1.569 ( -0.000 -0.462 11.704) 11.713 2.019 ( 0.000 -6.218 1.431) 6.381 2.138 ( -0.000 0.954 1.277) 1.595 2.544 ( 0.000 3.243 -13.634) 14.015 ======================= Grid point 195 (50/72) ======================= q-point: ( 0.42 0.25 0.08) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 1.56e-04 Number of triplets: 864 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.579 ( -11.497 8.249 3.544) 14.587 0.946 ( -3.210 19.133 2.422) 19.551 1.627 ( 0.451 -1.917 0.442) 2.018 1.998 ( -0.381 -2.850 4.782) 5.580 2.142 ( 3.327 1.043 0.830) 3.584 2.442 ( -2.539 1.176 -11.174) 11.519 ======================= Grid point 196 (51/72) ======================= q-point: ( 0.50 0.25 0.08) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 1.56e-04 Number of triplets: 864 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.846 ( -12.176 7.460 2.333) 14.469 1.193 ( -3.926 9.133 2.008) 10.142 1.566 ( -0.877 2.497 -8.039) 8.463 2.041 ( 0.076 -2.287 4.194) 4.778 2.119 ( 3.561 0.967 1.839) 4.123 2.367 ( -2.677 -0.608 -7.656) 8.134 ======================= Grid point 197 (52/72) ======================= q-point: ( 0.58 0.25 0.08) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 1.56e-04 Number of triplets: 864 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.073 ( -9.014 6.479 1.105) 11.155 1.203 ( 1.103 -4.117 -6.655) 7.903 1.615 ( -7.057 7.829 -3.817) 11.210 2.009 ( 2.604 -2.587 0.479) 3.701 2.140 ( 1.348 0.083 3.061) 3.345 2.318 ( -2.156 -0.131 -4.250) 4.767 ======================= Grid point 198 (53/72) ======================= q-point: (-0.33 0.25 0.08) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 1.56e-04 Number of triplets: 864 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.005 ( 3.150 -6.153 -10.657) 12.703 1.220 ( -3.933 3.750 -0.033) 5.435 1.699 ( -6.935 -3.857 -2.074) 8.202 1.980 ( 3.274 2.103 0.761) 3.965 2.143 ( 1.723 -1.059 3.044) 3.655 2.326 ( -4.554 2.199 -3.120) 5.942 ======================= Grid point 199 (54/72) ======================= q-point: (-0.25 0.25 0.08) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 1.56e-04 Number of triplets: 864 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.765 ( 4.483 -7.431 -8.789) 12.352 1.232 ( 0.933 -4.285 -0.650) 4.433 1.669 ( -3.085 -6.394 -1.070) 7.179 1.949 ( 6.300 1.892 -0.375) 6.589 2.167 ( 0.638 -1.010 3.936) 4.114 2.406 ( -8.963 4.006 -2.694) 10.181 ======================= Grid point 200 (55/72) ======================= q-point: (-0.17 0.25 0.08) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 1.56e-04 Number of triplets: 468 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.554 ( 5.424 -8.507 -0.000) 10.089 1.099 ( 2.498 -13.502 -0.000) 13.731 1.590 ( 6.564 -3.744 -0.000) 7.557 1.912 ( 3.313 2.921 0.000) 4.416 2.166 ( 1.173 -1.347 -0.000) 1.786 2.552 ( -11.065 2.946 0.000) 11.451 ======================= Grid point 207 (56/72) ======================= q-point: ( 0.42 0.33 0.08) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 1.56e-04 Number of triplets: 468 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.441 ( -0.000 8.862 3.480) 9.521 0.703 ( -0.000 22.448 2.197) 22.555 1.640 ( 0.000 -4.408 -6.987) 8.262 2.081 ( -0.000 -2.399 4.198) 4.835 2.159 ( -0.000 0.914 0.538) 1.060 2.280 ( 0.000 3.475 -7.331) 8.113 ======================= Grid point 208 (57/72) ======================= q-point: ( 0.50 0.33 0.08) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 1.56e-04 Number of triplets: 864 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.647 ( -9.687 8.761 2.299) 13.262 0.998 ( -4.368 18.754 2.003) 19.360 1.462 ( 1.126 -3.331 -12.485) 12.971 2.108 ( 0.570 -1.685 2.505) 3.072 2.161 ( 1.944 0.943 1.525) 2.645 2.259 ( -2.539 0.959 -4.051) 4.876 ======================= Grid point 209 (58/72) ======================= q-point: ( 0.58 0.33 0.08) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 1.56e-04 Number of triplets: 864 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.886 ( -10.611 7.925 1.138) 13.293 1.175 ( -0.024 -1.473 -5.518) 5.711 1.367 ( -6.076 11.771 -4.941) 14.138 2.070 ( 2.188 -2.721 -0.290) 3.504 2.182 ( 0.560 0.171 2.138) 2.217 2.255 ( -1.549 0.283 -2.150) 2.665 ======================= Grid point 210 (59/72) ======================= q-point: (-0.33 0.33 0.08) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 1.56e-04 Number of triplets: 864 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.009 ( 2.953 -5.860 -6.688) 9.369 1.089 ( -7.934 6.622 0.274) 10.338 1.575 ( -9.745 6.376 -0.358) 11.651 2.013 ( 2.423 -1.354 0.070) 2.776 2.194 ( 0.607 -0.243 1.893) 2.003 2.248 ( -0.992 0.193 -2.188) 2.410 ======================= Grid point 211 (60/72) ======================= q-point: (-0.25 0.33 0.08) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 1.56e-04 Number of triplets: 468 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.850 ( 4.060 -7.081 -0.000) 8.162 1.219 ( -3.558 3.229 0.000) 4.805 1.677 ( -7.268 -5.134 -0.000) 8.899 1.988 ( 4.312 2.371 -0.000) 4.921 2.215 ( 0.552 -1.071 -0.000) 1.205 2.255 ( -4.793 2.920 0.000) 5.613 ======================= Grid point 220 (61/72) ======================= q-point: ( 0.50 0.42 0.08) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 1.56e-04 Number of triplets: 474 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.504 ( -0.000 8.592 1.907) 8.801 0.747 ( -0.000 21.919 1.460) 21.968 1.355 ( 0.000 -3.100 -13.527) 13.877 2.144 ( 0.000 -0.987 0.126) 0.995 2.166 ( -0.000 0.935 0.082) 0.939 2.224 ( -0.000 0.396 1.567) 1.617 ======================= Grid point 221 (62/72) ======================= q-point: ( 0.58 0.42 0.08) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 1.56e-04 Number of triplets: 864 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.683 ( -8.794 8.815 0.789) 12.476 1.036 ( -5.074 18.703 1.303) 19.423 1.183 ( 0.842 -2.502 -8.580) 8.977 2.114 ( 1.164 -2.216 -0.423) 2.538 2.183 ( -0.618 1.016 -0.072) 1.191 2.243 ( -0.090 -0.199 0.954) 0.979 ======================= Grid point 222 (63/72) ======================= q-point: (-0.33 0.42 0.08) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 1.56e-04 Number of triplets: 468 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.899 ( -10.085 8.011 0.000) 12.880 1.060 ( 2.137 -4.845 -0.000) 5.296 1.336 ( -8.968 14.791 0.000) 17.297 2.064 ( 1.664 -2.912 -0.000) 3.354 2.199 ( -0.295 0.799 0.000) 0.852 2.242 ( 0.180 -0.581 -0.000) 0.609 ======================= Grid point 235 (64/72) ======================= q-point: (-0.42 -0.50 0.08) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 1.56e-04 Number of triplets: 255 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.527 ( -0.000 8.440 0.000) 8.440 0.765 ( -0.000 21.898 0.000) 21.898 1.171 ( 0.000 -2.464 0.000) 2.464 2.139 ( 0.000 -1.432 0.000) 1.432 2.166 ( -0.000 0.952 0.000) 0.952 2.252 ( 0.000 -0.184 0.000) 0.184 ======================= Grid point 362 (65/72) ======================= q-point: ( 0.50 0.33 0.17) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 1.56e-04 Number of triplets: 476 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.659 ( -0.000 9.223 3.628) 9.911 1.144 ( -0.000 12.688 1.522) 12.779 1.562 ( 0.000 0.067 -7.931) 7.932 2.039 ( -0.000 -1.640 5.692) 5.924 2.186 ( -0.000 1.300 0.542) 1.408 2.311 ( 0.000 -0.950 -8.162) 8.217 ======================= Grid point 363 (66/72) ======================= q-point: ( 0.58 0.33 0.17) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 1.56e-04 Number of triplets: 864 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.846 ( -7.613 8.031 2.577) 11.362 1.208 ( -0.253 -2.005 -4.017) 4.497 1.518 ( -1.607 8.325 -7.537) 11.344 2.052 ( 0.973 -3.221 1.374) 3.635 2.182 ( 2.493 0.809 1.127) 2.853 2.259 ( -2.937 -0.603 -3.121) 4.328 ======================= Grid point 364 (67/72) ======================= q-point: (-0.33 0.33 0.17) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 1.56e-04 Number of triplets: 440 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.051 ( -3.696 0.000 -3.696) 5.227 1.064 ( -4.146 -0.000 -4.146) 5.863 1.553 ( -4.251 0.000 -4.251) 6.012 2.020 ( 0.805 0.000 0.805) 1.139 2.185 ( 1.627 0.000 1.627) 2.301 2.257 ( -1.924 0.000 -1.924) 2.722 ======================= Grid point 376 (68/72) ======================= q-point: ( 0.58 0.42 0.17) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 1.56e-04 Number of triplets: 468 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.722 ( 0.000 9.380 1.791) 9.550 1.157 ( -0.000 5.653 -1.430) 5.831 1.317 ( -0.000 6.181 -9.787) 11.576 2.099 ( 0.000 -3.024 -0.641) 3.092 2.193 ( -0.000 1.333 0.119) 1.339 2.227 ( -0.000 -0.207 0.523) 0.563 ======================= Grid point 377 (69/72) ======================= q-point: ( 0.67 0.42 0.17) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 1.56e-04 Number of triplets: 864 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.885 ( -7.016 8.221 0.824) 10.839 1.053 ( 0.902 -6.085 -6.197) 8.732 1.417 ( -3.316 9.685 -1.444) 10.338 2.047 ( 0.655 -2.773 -0.583) 2.908 2.207 ( 0.372 0.921 0.405) 1.073 2.234 ( -0.385 -0.534 0.126) 0.670 ======================= Grid point 378 (70/72) ======================= q-point: (-0.25 0.42 0.17) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 1.56e-04 Number of triplets: 474 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.918 ( 1.908 -7.397 -0.000) 7.639 1.072 ( -8.534 6.688 0.000) 10.842 1.508 ( -5.402 -1.992 0.000) 5.757 2.030 ( 0.068 1.396 0.000) 1.397 2.216 ( 0.317 0.671 0.000) 0.742 2.222 ( 0.158 -1.098 -0.000) 1.110 ======================= Grid point 389 (71/72) ======================= q-point: (-0.33 -0.50 0.17) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 1.56e-04 Number of triplets: 262 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.742 ( -0.000 9.379 0.000) 9.379 1.085 ( 0.000 -4.976 0.000) 4.976 1.233 ( -0.000 16.632 -0.000) 16.632 2.083 ( 0.000 -3.283 0.000) 3.283 2.194 ( -0.000 1.358 0.000) 1.358 2.244 ( 0.000 -0.587 0.000) 0.587 ======================= Grid point 543 (72/72) ======================= q-point: (-0.25 -0.50 0.25) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 1.56e-04 Number of triplets: 131 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.940 ( 0.000 -7.489 0.000) 7.489 0.940 ( -0.000 7.489 0.000) 7.489 1.449 ( 0.000 -0.000 0.000) 0.000 2.027 ( -0.000 0.000 0.000) 0.000 2.224 ( 0.000 -1.117 0.000) 1.117 2.224 ( -0.000 1.117 0.000) 1.117 =================== 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 3/10368 10.0 7.335 7.335 7.335 0.000 -0.000 -0.000 3/10368 20.0 6.548 6.548 6.548 0.000 -0.000 -0.000 3/10368 30.0 4.801 4.801 4.801 0.000 -0.000 -0.000 3/10368 40.0 3.710 3.710 3.710 0.000 -0.000 -0.000 3/10368 50.0 3.010 3.010 3.010 0.000 -0.000 -0.000 3/10368 60.0 2.528 2.528 2.528 0.000 -0.000 -0.000 3/10368 70.0 2.177 2.177 2.177 0.000 -0.000 -0.000 3/10368 80.0 1.911 1.911 1.911 0.000 -0.000 -0.000 3/10368 90.0 1.703 1.703 1.703 0.000 -0.000 -0.000 3/10368 100.0 1.535 1.535 1.535 0.000 -0.000 -0.000 3/10368 110.0 1.397 1.397 1.397 0.000 -0.000 -0.000 3/10368 120.0 1.282 1.282 1.282 0.000 -0.000 -0.000 3/10368 130.0 1.184 1.184 1.184 0.000 -0.000 -0.000 3/10368 140.0 1.100 1.100 1.100 0.000 -0.000 -0.000 3/10368 150.0 1.028 1.028 1.028 0.000 -0.000 -0.000 3/10368 160.0 0.964 0.964 0.964 0.000 -0.000 -0.000 3/10368 170.0 0.907 0.907 0.907 0.000 -0.000 -0.000 3/10368 180.0 0.857 0.857 0.857 0.000 -0.000 -0.000 3/10368 190.0 0.812 0.812 0.812 0.000 -0.000 -0.000 3/10368 200.0 0.772 0.772 0.772 0.000 -0.000 -0.000 3/10368 210.0 0.735 0.735 0.735 0.000 -0.000 -0.000 3/10368 220.0 0.702 0.702 0.702 0.000 -0.000 -0.000 3/10368 230.0 0.672 0.672 0.672 0.000 -0.000 -0.000 3/10368 240.0 0.644 0.644 0.644 0.000 -0.000 -0.000 3/10368 250.0 0.618 0.618 0.618 0.000 -0.000 -0.000 3/10368 260.0 0.594 0.594 0.594 0.000 -0.000 -0.000 3/10368 270.0 0.572 0.572 0.572 0.000 -0.000 -0.000 3/10368 280.0 0.552 0.552 0.552 0.000 -0.000 -0.000 3/10368 290.0 0.533 0.533 0.533 0.000 -0.000 -0.000 3/10368 300.0 0.515 0.515 0.515 0.000 -0.000 -0.000 3/10368 310.0 0.499 0.499 0.499 0.000 -0.000 -0.000 3/10368 320.0 0.483 0.483 0.483 0.000 -0.000 -0.000 3/10368 330.0 0.469 0.469 0.469 0.000 -0.000 -0.000 3/10368 340.0 0.455 0.455 0.455 0.000 -0.000 -0.000 3/10368 350.0 0.442 0.442 0.442 0.000 -0.000 -0.000 3/10368 360.0 0.430 0.430 0.430 0.000 -0.000 -0.000 3/10368 370.0 0.418 0.418 0.418 0.000 -0.000 -0.000 3/10368 380.0 0.407 0.407 0.407 0.000 -0.000 -0.000 3/10368 390.0 0.397 0.397 0.397 0.000 -0.000 -0.000 3/10368 400.0 0.387 0.387 0.387 0.000 -0.000 -0.000 3/10368 410.0 0.377 0.377 0.377 0.000 -0.000 -0.000 3/10368 420.0 0.368 0.368 0.368 0.000 -0.000 -0.000 3/10368 430.0 0.360 0.360 0.360 0.000 -0.000 -0.000 3/10368 440.0 0.352 0.352 0.352 0.000 -0.000 -0.000 3/10368 450.0 0.344 0.344 0.344 0.000 -0.000 -0.000 3/10368 460.0 0.336 0.336 0.336 0.000 -0.000 -0.000 3/10368 470.0 0.329 0.329 0.329 0.000 -0.000 -0.000 3/10368 480.0 0.322 0.322 0.322 0.000 -0.000 -0.000 3/10368 490.0 0.316 0.316 0.316 0.000 -0.000 -0.000 3/10368 500.0 0.309 0.309 0.309 0.000 -0.000 -0.000 3/10368 510.0 0.303 0.303 0.303 0.000 -0.000 -0.000 3/10368 520.0 0.298 0.298 0.298 0.000 -0.000 -0.000 3/10368 530.0 0.292 0.292 0.292 0.000 -0.000 -0.000 3/10368 540.0 0.286 0.286 0.286 0.000 -0.000 -0.000 3/10368 550.0 0.281 0.281 0.281 0.000 -0.000 -0.000 3/10368 560.0 0.276 0.276 0.276 0.000 -0.000 -0.000 3/10368 570.0 0.271 0.271 0.271 0.000 -0.000 -0.000 3/10368 580.0 0.267 0.267 0.267 0.000 -0.000 -0.000 3/10368 590.0 0.262 0.262 0.262 0.000 -0.000 -0.000 3/10368 600.0 0.258 0.258 0.258 0.000 -0.000 -0.000 3/10368 610.0 0.254 0.254 0.254 0.000 -0.000 -0.000 3/10368 620.0 0.250 0.250 0.250 0.000 -0.000 -0.000 3/10368 630.0 0.246 0.246 0.246 0.000 -0.000 -0.000 3/10368 640.0 0.242 0.242 0.242 0.000 -0.000 -0.000 3/10368 650.0 0.238 0.238 0.238 0.000 -0.000 -0.000 3/10368 660.0 0.234 0.234 0.234 0.000 -0.000 -0.000 3/10368 670.0 0.231 0.231 0.231 0.000 -0.000 -0.000 3/10368 680.0 0.228 0.228 0.228 0.000 -0.000 -0.000 3/10368 690.0 0.224 0.224 0.224 0.000 -0.000 -0.000 3/10368 700.0 0.221 0.221 0.221 0.000 -0.000 -0.000 3/10368 710.0 0.218 0.218 0.218 0.000 -0.000 -0.000 3/10368 720.0 0.215 0.215 0.215 0.000 -0.000 -0.000 3/10368 730.0 0.212 0.212 0.212 0.000 -0.000 -0.000 3/10368 740.0 0.209 0.209 0.209 0.000 -0.000 -0.000 3/10368 750.0 0.206 0.206 0.206 0.000 -0.000 -0.000 3/10368 760.0 0.204 0.204 0.204 0.000 -0.000 -0.000 3/10368 770.0 0.201 0.201 0.201 0.000 -0.000 -0.000 3/10368 780.0 0.198 0.198 0.198 0.000 -0.000 -0.000 3/10368 790.0 0.196 0.196 0.196 0.000 -0.000 -0.000 3/10368 800.0 0.193 0.193 0.193 0.000 -0.000 -0.000 3/10368 810.0 0.191 0.191 0.191 0.000 -0.000 -0.000 3/10368 820.0 0.189 0.189 0.189 0.000 -0.000 -0.000 3/10368 830.0 0.186 0.186 0.186 0.000 -0.000 -0.000 3/10368 840.0 0.184 0.184 0.184 0.000 -0.000 -0.000 3/10368 850.0 0.182 0.182 0.182 0.000 -0.000 -0.000 3/10368 860.0 0.180 0.180 0.180 0.000 -0.000 -0.000 3/10368 870.0 0.178 0.178 0.178 0.000 -0.000 -0.000 3/10368 880.0 0.176 0.176 0.176 0.000 -0.000 -0.000 3/10368 890.0 0.174 0.174 0.174 0.000 -0.000 -0.000 3/10368 900.0 0.172 0.172 0.172 0.000 -0.000 -0.000 3/10368 910.0 0.170 0.170 0.170 0.000 -0.000 -0.000 3/10368 920.0 0.168 0.168 0.168 0.000 -0.000 -0.000 3/10368 930.0 0.166 0.166 0.166 0.000 -0.000 -0.000 3/10368 940.0 0.165 0.165 0.165 0.000 -0.000 -0.000 3/10368 950.0 0.163 0.163 0.163 0.000 -0.000 -0.000 3/10368 960.0 0.161 0.161 0.161 0.000 -0.000 -0.000 3/10368 970.0 0.160 0.160 0.160 0.000 -0.000 -0.000 3/10368 980.0 0.158 0.158 0.158 0.000 -0.000 -0.000 3/10368 990.0 0.156 0.156 0.156 0.000 -0.000 -0.000 3/10368 1000.0 0.155 0.155 0.155 0.000 -0.000 -0.000 3/10368 Thermal conductivity related properties were written into "kappa-m121212.hdf5". Summary of calculation was written in "phono3py.yaml". -------------------------[time 2026-01-08 19:18:25]------------------------- _ ___ _ __ __| | / _ \ '_ \ / _` | | __/ | | | (_| | \___|_| |_|\__,_|