----------------------------- ------- calculate fc2 ------- ----------------------------- _ _ __ | |__ ___ _ __ ___ _ __ _ _ | '_ \| '_ \ / _ \| '_ \ / _ \ | '_ \| | | | | |_) | | | | (_) | | | | (_) || |_) | |_| | | .__/|_| |_|\___/|_| |_|\___(_) .__/ \__, | |_| |_| |___/ 2.47.1 -------------------------[time 2026-01-08 04:46:18]------------------------- 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 3.210820130000000 3.210820130000000 b 3.210820130000000 0.000000000000000 3.210820130000000 c 3.210820130000000 3.210820130000000 0.000000000000000 Atomic positions (fractional): *1 Te 0.00000000000000 0.00000000000000 0.00000000000000 127.600 *2 Pb 0.50000000000000 0.50000000000000 0.50000000000000 207.200 -------------------------------- unit cell --------------------------------- Lattice vectors: a 6.421640260000000 0.000000000000000 0.000000000000000 b 0.000000000000000 6.421640260000000 0.000000000000000 c 0.000000000000000 0.000000000000000 6.421640260000000 Atomic positions (fractional): *1 Te 0.00000000000000 0.00000000000000 0.00000000000000 127.600 > 1 2 Te 0.00000000000000 0.50000000000000 0.50000000000000 127.600 > 1 3 Te 0.50000000000000 0.00000000000000 0.50000000000000 127.600 > 1 4 Te 0.50000000000000 0.50000000000000 0.00000000000000 127.600 > 1 *5 Pb 0.50000000000000 0.00000000000000 0.00000000000000 207.200 > 2 6 Pb 0.50000000000000 0.50000000000000 0.50000000000000 207.200 > 2 7 Pb 0.00000000000000 0.00000000000000 0.50000000000000 207.200 > 2 8 Pb 0.00000000000000 0.50000000000000 0.00000000000000 207.200 > 2 -------------------------------- super cell -------------------------------- Lattice vectors: a 12.843280520000000 0.000000000000000 0.000000000000000 b 0.000000000000000 12.843280520000000 0.000000000000000 c 0.000000000000000 0.000000000000000 12.843280520000000 Atomic positions (fractional): *1 Te 0.00000000000000 0.00000000000000 0.00000000000000 127.600 > 1 2 Te 0.50000000000000 0.00000000000000 0.00000000000000 127.600 > 1 3 Te 0.00000000000000 0.50000000000000 0.00000000000000 127.600 > 1 4 Te 0.50000000000000 0.50000000000000 0.00000000000000 127.600 > 1 5 Te 0.00000000000000 0.00000000000000 0.50000000000000 127.600 > 1 6 Te 0.50000000000000 0.00000000000000 0.50000000000000 127.600 > 1 7 Te 0.00000000000000 0.50000000000000 0.50000000000000 127.600 > 1 8 Te 0.50000000000000 0.50000000000000 0.50000000000000 127.600 > 1 9 Te 0.00000000000000 0.25000000000000 0.25000000000000 127.600 > 1 10 Te 0.50000000000000 0.25000000000000 0.25000000000000 127.600 > 1 11 Te 0.00000000000000 0.75000000000000 0.25000000000000 127.600 > 1 12 Te 0.50000000000000 0.75000000000000 0.25000000000000 127.600 > 1 13 Te 0.00000000000000 0.25000000000000 0.75000000000000 127.600 > 1 14 Te 0.50000000000000 0.25000000000000 0.75000000000000 127.600 > 1 15 Te 0.00000000000000 0.75000000000000 0.75000000000000 127.600 > 1 16 Te 0.50000000000000 0.75000000000000 0.75000000000000 127.600 > 1 17 Te 0.25000000000000 0.00000000000000 0.25000000000000 127.600 > 1 18 Te 0.75000000000000 0.00000000000000 0.25000000000000 127.600 > 1 19 Te 0.25000000000000 0.50000000000000 0.25000000000000 127.600 > 1 20 Te 0.75000000000000 0.50000000000000 0.25000000000000 127.600 > 1 21 Te 0.25000000000000 0.00000000000000 0.75000000000000 127.600 > 1 22 Te 0.75000000000000 0.00000000000000 0.75000000000000 127.600 > 1 23 Te 0.25000000000000 0.50000000000000 0.75000000000000 127.600 > 1 24 Te 0.75000000000000 0.50000000000000 0.75000000000000 127.600 > 1 25 Te 0.25000000000000 0.25000000000000 0.00000000000000 127.600 > 1 26 Te 0.75000000000000 0.25000000000000 0.00000000000000 127.600 > 1 27 Te 0.25000000000000 0.75000000000000 0.00000000000000 127.600 > 1 28 Te 0.75000000000000 0.75000000000000 0.00000000000000 127.600 > 1 29 Te 0.25000000000000 0.25000000000000 0.50000000000000 127.600 > 1 30 Te 0.75000000000000 0.25000000000000 0.50000000000000 127.600 > 1 31 Te 0.25000000000000 0.75000000000000 0.50000000000000 127.600 > 1 32 Te 0.75000000000000 0.75000000000000 0.50000000000000 127.600 > 1 *33 Pb 0.25000000000000 0.00000000000000 0.00000000000000 207.200 > 2 34 Pb 0.75000000000000 0.00000000000000 0.00000000000000 207.200 > 2 35 Pb 0.25000000000000 0.50000000000000 0.00000000000000 207.200 > 2 36 Pb 0.75000000000000 0.50000000000000 0.00000000000000 207.200 > 2 37 Pb 0.25000000000000 0.00000000000000 0.50000000000000 207.200 > 2 38 Pb 0.75000000000000 0.00000000000000 0.50000000000000 207.200 > 2 39 Pb 0.25000000000000 0.50000000000000 0.50000000000000 207.200 > 2 40 Pb 0.75000000000000 0.50000000000000 0.50000000000000 207.200 > 2 41 Pb 0.25000000000000 0.25000000000000 0.25000000000000 207.200 > 2 42 Pb 0.75000000000000 0.25000000000000 0.25000000000000 207.200 > 2 43 Pb 0.25000000000000 0.75000000000000 0.25000000000000 207.200 > 2 44 Pb 0.75000000000000 0.75000000000000 0.25000000000000 207.200 > 2 45 Pb 0.25000000000000 0.25000000000000 0.75000000000000 207.200 > 2 46 Pb 0.75000000000000 0.25000000000000 0.75000000000000 207.200 > 2 47 Pb 0.25000000000000 0.75000000000000 0.75000000000000 207.200 > 2 48 Pb 0.75000000000000 0.75000000000000 0.75000000000000 207.200 > 2 49 Pb 0.00000000000000 0.00000000000000 0.25000000000000 207.200 > 2 50 Pb 0.50000000000000 0.00000000000000 0.25000000000000 207.200 > 2 51 Pb 0.00000000000000 0.50000000000000 0.25000000000000 207.200 > 2 52 Pb 0.50000000000000 0.50000000000000 0.25000000000000 207.200 > 2 53 Pb 0.00000000000000 0.00000000000000 0.75000000000000 207.200 > 2 54 Pb 0.50000000000000 0.00000000000000 0.75000000000000 207.200 > 2 55 Pb 0.00000000000000 0.50000000000000 0.75000000000000 207.200 > 2 56 Pb 0.50000000000000 0.50000000000000 0.75000000000000 207.200 > 2 57 Pb 0.00000000000000 0.25000000000000 0.00000000000000 207.200 > 2 58 Pb 0.50000000000000 0.25000000000000 0.00000000000000 207.200 > 2 59 Pb 0.00000000000000 0.75000000000000 0.00000000000000 207.200 > 2 60 Pb 0.50000000000000 0.75000000000000 0.00000000000000 207.200 > 2 61 Pb 0.00000000000000 0.25000000000000 0.50000000000000 207.200 > 2 62 Pb 0.50000000000000 0.25000000000000 0.50000000000000 207.200 > 2 63 Pb 0.00000000000000 0.75000000000000 0.50000000000000 207.200 > 2 64 Pb 0.50000000000000 0.75000000000000 0.50000000000000 207.200 > 2 ---------------------------------------------------------------------------- NAC parameters were read from "phonopy_mlp_eval_fc2_dataset.yaml.xz". --------------------------- Dielectric constant ---------------------------- 31.4166161 0.0000000 0.0000000 0.0000000 31.4166161 0.0000000 0.0000000 0.0000000 31.4166161 -------------------------- Born effective charges -------------------------- 1 Te -5.7981164 0.0000000 0.0000000 0.0000000 -5.7981164 0.0000000 0.0000000 0.0000000 -5.7981164 2 Pb 5.7981164 0.0000000 0.0000000 0.0000000 5.7981164 0.0000000 0.0000000 0.0000000 5.7981164 ---------------------------------------------------------------------------- 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 (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 04:46:21]------------------------- _ ___ _ __ __| | / _ \ '_ \ / _` | | __/ | | | (_| | \___|_| |_|\__,_| ---------------------------- ------ calculate fc3 ------- ---------------------------- _ _____ _ __ | |__ ___ _ __ ___|___ / _ __ _ _ | '_ \| '_ \ / _ \| '_ \ / _ \ |_ \| '_ \| | | | | |_) | | | | (_) | | | | (_) |__) | |_) | |_| | | .__/|_| |_|\___/|_| |_|\___/____/| .__/ \__, | |_| |_| |___/ 3.23.0 -------------------------[time 2026-01-08 04:46:21]------------------------- 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 3.210820130000000 3.210820130000000 b 3.210820130000000 0.000000000000000 3.210820130000000 c 3.210820130000000 3.210820130000000 0.000000000000000 Atomic positions (fractional): 1 Te 0.00000000000000 0.00000000000000 0.00000000000000 127.600 2 Pb 0.50000000000000 0.50000000000000 0.50000000000000 207.200 -------------------------------- supercell --------------------------------- Lattice vectors: a 12.843280520000000 0.000000000000000 0.000000000000000 b 0.000000000000000 12.843280520000000 0.000000000000000 c 0.000000000000000 0.000000000000000 12.843280520000000 Atomic positions (fractional): 1 Te 0.00000000000000 0.00000000000000 0.00000000000000 127.600 > 1 2 Te 0.50000000000000 0.00000000000000 0.00000000000000 127.600 > 1 3 Te 0.00000000000000 0.50000000000000 0.00000000000000 127.600 > 1 4 Te 0.50000000000000 0.50000000000000 0.00000000000000 127.600 > 1 5 Te 0.00000000000000 0.00000000000000 0.50000000000000 127.600 > 1 6 Te 0.50000000000000 0.00000000000000 0.50000000000000 127.600 > 1 7 Te 0.00000000000000 0.50000000000000 0.50000000000000 127.600 > 1 8 Te 0.50000000000000 0.50000000000000 0.50000000000000 127.600 > 1 9 Te 0.00000000000000 0.25000000000000 0.25000000000000 127.600 > 1 10 Te 0.50000000000000 0.25000000000000 0.25000000000000 127.600 > 1 11 Te 0.00000000000000 0.75000000000000 0.25000000000000 127.600 > 1 12 Te 0.50000000000000 0.75000000000000 0.25000000000000 127.600 > 1 13 Te 0.00000000000000 0.25000000000000 0.75000000000000 127.600 > 1 14 Te 0.50000000000000 0.25000000000000 0.75000000000000 127.600 > 1 15 Te 0.00000000000000 0.75000000000000 0.75000000000000 127.600 > 1 16 Te 0.50000000000000 0.75000000000000 0.75000000000000 127.600 > 1 17 Te 0.25000000000000 0.00000000000000 0.25000000000000 127.600 > 1 18 Te 0.75000000000000 0.00000000000000 0.25000000000000 127.600 > 1 19 Te 0.25000000000000 0.50000000000000 0.25000000000000 127.600 > 1 20 Te 0.75000000000000 0.50000000000000 0.25000000000000 127.600 > 1 21 Te 0.25000000000000 0.00000000000000 0.75000000000000 127.600 > 1 22 Te 0.75000000000000 0.00000000000000 0.75000000000000 127.600 > 1 23 Te 0.25000000000000 0.50000000000000 0.75000000000000 127.600 > 1 24 Te 0.75000000000000 0.50000000000000 0.75000000000000 127.600 > 1 25 Te 0.25000000000000 0.25000000000000 0.00000000000000 127.600 > 1 26 Te 0.75000000000000 0.25000000000000 0.00000000000000 127.600 > 1 27 Te 0.25000000000000 0.75000000000000 0.00000000000000 127.600 > 1 28 Te 0.75000000000000 0.75000000000000 0.00000000000000 127.600 > 1 29 Te 0.25000000000000 0.25000000000000 0.50000000000000 127.600 > 1 30 Te 0.75000000000000 0.25000000000000 0.50000000000000 127.600 > 1 31 Te 0.25000000000000 0.75000000000000 0.50000000000000 127.600 > 1 32 Te 0.75000000000000 0.75000000000000 0.50000000000000 127.600 > 1 33 Pb 0.25000000000000 0.00000000000000 0.00000000000000 207.200 > 33 34 Pb 0.75000000000000 0.00000000000000 0.00000000000000 207.200 > 33 35 Pb 0.25000000000000 0.50000000000000 0.00000000000000 207.200 > 33 36 Pb 0.75000000000000 0.50000000000000 0.00000000000000 207.200 > 33 37 Pb 0.25000000000000 0.00000000000000 0.50000000000000 207.200 > 33 38 Pb 0.75000000000000 0.00000000000000 0.50000000000000 207.200 > 33 39 Pb 0.25000000000000 0.50000000000000 0.50000000000000 207.200 > 33 40 Pb 0.75000000000000 0.50000000000000 0.50000000000000 207.200 > 33 41 Pb 0.25000000000000 0.25000000000000 0.25000000000000 207.200 > 33 42 Pb 0.75000000000000 0.25000000000000 0.25000000000000 207.200 > 33 43 Pb 0.25000000000000 0.75000000000000 0.25000000000000 207.200 > 33 44 Pb 0.75000000000000 0.75000000000000 0.25000000000000 207.200 > 33 45 Pb 0.25000000000000 0.25000000000000 0.75000000000000 207.200 > 33 46 Pb 0.75000000000000 0.25000000000000 0.75000000000000 207.200 > 33 47 Pb 0.25000000000000 0.75000000000000 0.75000000000000 207.200 > 33 48 Pb 0.75000000000000 0.75000000000000 0.75000000000000 207.200 > 33 49 Pb 0.00000000000000 0.00000000000000 0.25000000000000 207.200 > 33 50 Pb 0.50000000000000 0.00000000000000 0.25000000000000 207.200 > 33 51 Pb 0.00000000000000 0.50000000000000 0.25000000000000 207.200 > 33 52 Pb 0.50000000000000 0.50000000000000 0.25000000000000 207.200 > 33 53 Pb 0.00000000000000 0.00000000000000 0.75000000000000 207.200 > 33 54 Pb 0.50000000000000 0.00000000000000 0.75000000000000 207.200 > 33 55 Pb 0.00000000000000 0.50000000000000 0.75000000000000 207.200 > 33 56 Pb 0.50000000000000 0.50000000000000 0.75000000000000 207.200 > 33 57 Pb 0.00000000000000 0.25000000000000 0.00000000000000 207.200 > 33 58 Pb 0.50000000000000 0.25000000000000 0.00000000000000 207.200 > 33 59 Pb 0.00000000000000 0.75000000000000 0.00000000000000 207.200 > 33 60 Pb 0.50000000000000 0.75000000000000 0.00000000000000 207.200 > 33 61 Pb 0.00000000000000 0.25000000000000 0.50000000000000 207.200 > 33 62 Pb 0.50000000000000 0.25000000000000 0.50000000000000 207.200 > 33 63 Pb 0.00000000000000 0.75000000000000 0.50000000000000 207.200 > 33 64 Pb 0.50000000000000 0.75000000000000 0.50000000000000 207.200 > 33 ---------------------------------------------------------------------------- NAC parameters were read from "phono3py_mlp_eval_fc3_disp.yaml.xz". --------------------------- Dielectric constant ---------------------------- 31.4166161 0.0000000 0.0000000 0.0000000 31.4166161 0.0000000 0.0000000 0.0000000 31.4166161 -------------------------- Born effective charges -------------------------- 1 Te -5.7981164 0.0000000 0.0000000 0.0000000 -5.7981164 0.0000000 0.0000000 0.0000000 -5.7981164 2 Pb 5.7981164 0.0000000 0.0000000 0.0000000 5.7981164 0.0000000 0.0000000 0.0000000 5.7981164 ---------------------------------------------------------------------------- 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 (zxx) -0.00000002 (zxx) -0.00000002 (zxx) fc3 was written into "fc3.hdf5". Max drift of fc2: -0.00000000 (yy) -0.00000000 (yy) 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 04:46:22]------------------------- _ ___ _ __ __| | / _ \ '_ \ / _` | | __/ | | | (_| | \___|_| |_|\__,_| ---------------------------- ------ calculate LTC ------- ---------------------------- _ _____ _ __ | |__ ___ _ __ ___|___ / _ __ _ _ | '_ \| '_ \ / _ \| '_ \ / _ \ |_ \| '_ \| | | | | |_) | | | | (_) | | | | (_) |__) | |_) | |_| | | .__/|_| |_|\___/|_| |_|\___/____/| .__/ \__, | |_| |_| |___/ 3.23.0 -------------------------[time 2026-01-08 04:46:23]------------------------- 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 3.210820130000000 3.210820130000000 b 3.210820130000000 0.000000000000000 3.210820130000000 c 3.210820130000000 3.210820130000000 0.000000000000000 Atomic positions (fractional): 1 Te 0.00000000000000 0.00000000000000 0.00000000000000 127.600 2 Pb 0.50000000000000 0.50000000000000 0.50000000000000 207.200 -------------------------------- supercell --------------------------------- Lattice vectors: a 12.843280520000000 0.000000000000000 0.000000000000000 b 0.000000000000000 12.843280520000000 0.000000000000000 c 0.000000000000000 0.000000000000000 12.843280520000000 Atomic positions (fractional): 1 Te 0.00000000000000 0.00000000000000 0.00000000000000 127.600 > 1 2 Te 0.50000000000000 0.00000000000000 0.00000000000000 127.600 > 1 3 Te 0.00000000000000 0.50000000000000 0.00000000000000 127.600 > 1 4 Te 0.50000000000000 0.50000000000000 0.00000000000000 127.600 > 1 5 Te 0.00000000000000 0.00000000000000 0.50000000000000 127.600 > 1 6 Te 0.50000000000000 0.00000000000000 0.50000000000000 127.600 > 1 7 Te 0.00000000000000 0.50000000000000 0.50000000000000 127.600 > 1 8 Te 0.50000000000000 0.50000000000000 0.50000000000000 127.600 > 1 9 Te 0.00000000000000 0.25000000000000 0.25000000000000 127.600 > 1 10 Te 0.50000000000000 0.25000000000000 0.25000000000000 127.600 > 1 11 Te 0.00000000000000 0.75000000000000 0.25000000000000 127.600 > 1 12 Te 0.50000000000000 0.75000000000000 0.25000000000000 127.600 > 1 13 Te 0.00000000000000 0.25000000000000 0.75000000000000 127.600 > 1 14 Te 0.50000000000000 0.25000000000000 0.75000000000000 127.600 > 1 15 Te 0.00000000000000 0.75000000000000 0.75000000000000 127.600 > 1 16 Te 0.50000000000000 0.75000000000000 0.75000000000000 127.600 > 1 17 Te 0.25000000000000 0.00000000000000 0.25000000000000 127.600 > 1 18 Te 0.75000000000000 0.00000000000000 0.25000000000000 127.600 > 1 19 Te 0.25000000000000 0.50000000000000 0.25000000000000 127.600 > 1 20 Te 0.75000000000000 0.50000000000000 0.25000000000000 127.600 > 1 21 Te 0.25000000000000 0.00000000000000 0.75000000000000 127.600 > 1 22 Te 0.75000000000000 0.00000000000000 0.75000000000000 127.600 > 1 23 Te 0.25000000000000 0.50000000000000 0.75000000000000 127.600 > 1 24 Te 0.75000000000000 0.50000000000000 0.75000000000000 127.600 > 1 25 Te 0.25000000000000 0.25000000000000 0.00000000000000 127.600 > 1 26 Te 0.75000000000000 0.25000000000000 0.00000000000000 127.600 > 1 27 Te 0.25000000000000 0.75000000000000 0.00000000000000 127.600 > 1 28 Te 0.75000000000000 0.75000000000000 0.00000000000000 127.600 > 1 29 Te 0.25000000000000 0.25000000000000 0.50000000000000 127.600 > 1 30 Te 0.75000000000000 0.25000000000000 0.50000000000000 127.600 > 1 31 Te 0.25000000000000 0.75000000000000 0.50000000000000 127.600 > 1 32 Te 0.75000000000000 0.75000000000000 0.50000000000000 127.600 > 1 33 Pb 0.25000000000000 0.00000000000000 0.00000000000000 207.200 > 33 34 Pb 0.75000000000000 0.00000000000000 0.00000000000000 207.200 > 33 35 Pb 0.25000000000000 0.50000000000000 0.00000000000000 207.200 > 33 36 Pb 0.75000000000000 0.50000000000000 0.00000000000000 207.200 > 33 37 Pb 0.25000000000000 0.00000000000000 0.50000000000000 207.200 > 33 38 Pb 0.75000000000000 0.00000000000000 0.50000000000000 207.200 > 33 39 Pb 0.25000000000000 0.50000000000000 0.50000000000000 207.200 > 33 40 Pb 0.75000000000000 0.50000000000000 0.50000000000000 207.200 > 33 41 Pb 0.25000000000000 0.25000000000000 0.25000000000000 207.200 > 33 42 Pb 0.75000000000000 0.25000000000000 0.25000000000000 207.200 > 33 43 Pb 0.25000000000000 0.75000000000000 0.25000000000000 207.200 > 33 44 Pb 0.75000000000000 0.75000000000000 0.25000000000000 207.200 > 33 45 Pb 0.25000000000000 0.25000000000000 0.75000000000000 207.200 > 33 46 Pb 0.75000000000000 0.25000000000000 0.75000000000000 207.200 > 33 47 Pb 0.25000000000000 0.75000000000000 0.75000000000000 207.200 > 33 48 Pb 0.75000000000000 0.75000000000000 0.75000000000000 207.200 > 33 49 Pb 0.00000000000000 0.00000000000000 0.25000000000000 207.200 > 33 50 Pb 0.50000000000000 0.00000000000000 0.25000000000000 207.200 > 33 51 Pb 0.00000000000000 0.50000000000000 0.25000000000000 207.200 > 33 52 Pb 0.50000000000000 0.50000000000000 0.25000000000000 207.200 > 33 53 Pb 0.00000000000000 0.00000000000000 0.75000000000000 207.200 > 33 54 Pb 0.50000000000000 0.00000000000000 0.75000000000000 207.200 > 33 55 Pb 0.00000000000000 0.50000000000000 0.75000000000000 207.200 > 33 56 Pb 0.50000000000000 0.50000000000000 0.75000000000000 207.200 > 33 57 Pb 0.00000000000000 0.25000000000000 0.00000000000000 207.200 > 33 58 Pb 0.50000000000000 0.25000000000000 0.00000000000000 207.200 > 33 59 Pb 0.00000000000000 0.75000000000000 0.00000000000000 207.200 > 33 60 Pb 0.50000000000000 0.75000000000000 0.00000000000000 207.200 > 33 61 Pb 0.00000000000000 0.25000000000000 0.50000000000000 207.200 > 33 62 Pb 0.50000000000000 0.25000000000000 0.50000000000000 207.200 > 33 63 Pb 0.00000000000000 0.75000000000000 0.50000000000000 207.200 > 33 64 Pb 0.50000000000000 0.75000000000000 0.50000000000000 207.200 > 33 ---------------------------------------------------------------------------- NAC parameters were read from "phono3py.yaml". --------------------------- Dielectric constant ---------------------------- 31.4166161 0.0000000 0.0000000 0.0000000 31.4166161 0.0000000 0.0000000 0.0000000 31.4166161 -------------------------- Born effective charges -------------------------- 1 Te -5.7981164 0.0000000 0.0000000 0.0000000 -5.7981164 0.0000000 0.0000000 0.0000000 -5.7981164 2 Pb 5.7981164 0.0000000 0.0000000 0.0000000 5.7981164 0.0000000 0.0000000 0.0000000 5.7981164 ---------------------------------------------------------------------------- fc3 was read from "fc3.hdf5". fc2 was read from "fc2.hdf5". ----------------------------- Force constants ------------------------------ Max drift of fc3: -0.00000002 (zxx) -0.00000002 (zxx) -0.00000002 (zxx) 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: 1.03, Number of G-points: 307, Lambda: 0.60 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: 2.84e-04 1.94e-05 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 1.288 ( 0.000 0.000 0.000) 0.000 1.288 ( 0.000 0.000 0.000) 0.000 1.288 ( 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: 2.84e-04 1.94e-05 Number of triplets: 231 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.464 ( -12.160 12.160 12.160) 21.061 0.464 ( -12.160 12.160 12.160) 21.061 0.646 ( -17.606 17.606 17.606) 30.494 1.417 ( -6.861 6.861 6.861) 11.884 1.417 ( -6.861 6.861 6.861) 11.884 3.273 ( 0.005 -0.005 -0.005) 0.009 ======================= Grid point 2 (3/84) ======================= q-point: ( 0.15 0.00 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 2.84e-04 1.94e-05 Number of triplets: 231 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.862 ( -9.985 9.985 9.985) 17.295 0.862 ( -9.985 9.985 9.985) 17.295 1.253 ( -16.009 16.009 16.009) 27.728 1.744 ( -10.695 10.695 10.695) 18.524 1.744 ( -10.695 10.695 10.695) 18.524 3.272 ( 0.006 -0.006 -0.006) 0.010 ======================= Grid point 3 (4/84) ======================= q-point: ( 0.23 0.00 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 2.84e-04 1.94e-05 Number of triplets: 231 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.187 ( -8.137 8.137 8.137) 14.094 1.187 ( -8.137 8.137 8.137) 14.094 1.788 ( -13.655 13.655 13.655) 23.651 2.141 ( -10.945 10.945 10.945) 18.957 2.141 ( -10.945 10.945 10.945) 18.957 3.271 ( 0.073 -0.073 -0.073) 0.127 ======================= Grid point 4 (5/84) ======================= q-point: ( 0.31 0.00 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 2.84e-04 1.94e-05 Number of triplets: 231 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.446 ( -6.274 6.274 6.274) 10.866 1.446 ( -6.274 6.274 6.274) 10.866 2.228 ( -10.791 10.791 10.791) 18.691 2.504 ( -8.977 8.977 8.977) 15.548 2.504 ( -8.977 8.977 8.977) 15.548 3.265 ( 0.341 -0.341 -0.341) 0.590 ======================= Grid point 5 (6/84) ======================= q-point: ( 0.38 0.00 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 2.84e-04 1.94e-05 Number of triplets: 231 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.633 ( -4.025 4.025 4.025) 6.972 1.633 ( -4.025 4.025 4.025) 6.972 2.558 ( -7.429 7.429 7.429) 12.868 2.772 ( -5.815 5.815 5.815) 10.072 2.772 ( -5.815 5.815 5.815) 10.072 3.245 ( 0.785 -0.785 -0.785) 1.360 ======================= Grid point 6 (7/84) ======================= q-point: ( 0.46 0.00 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 2.84e-04 1.94e-05 Number of triplets: 231 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.731 ( -1.393 1.393 1.393) 2.413 1.731 ( -1.393 1.393 1.393) 2.413 2.749 ( -2.931 2.931 2.931) 5.077 2.914 ( -2.010 2.010 2.010) 3.481 2.914 ( -2.010 2.010 2.010) 3.481 3.215 ( 0.643 -0.643 -0.643) 1.114 ======================= Grid point 14 (8/84) ======================= q-point: ( 0.08 0.08 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 2.84e-04 1.94e-05 Number of triplets: 196 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.283 ( 0.000 -0.000 10.847) 10.847 0.283 ( 0.000 -0.000 10.847) 10.847 0.968 ( 0.000 -0.000 37.517) 37.517 1.448 ( 0.000 -0.000 12.016) 12.016 1.448 ( 0.000 -0.000 12.016) 12.016 3.269 ( -0.000 0.000 -0.593) 0.593 ======================= Grid point 15 (9/84) ======================= q-point: ( 0.15 0.08 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 2.84e-04 1.94e-05 Number of triplets: 595 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.592 ( -12.591 12.591 6.208) 18.857 0.648 ( -15.374 15.374 5.432) 22.410 1.381 ( -1.162 1.162 28.733) 28.780 1.676 ( -5.589 5.589 13.356) 15.520 1.710 ( -7.105 7.105 16.074) 18.957 3.261 ( -0.357 0.357 -1.451) 1.536 ======================= Grid point 16 (10/84) ======================= q-point: ( 0.23 0.08 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 2.84e-04 1.94e-05 Number of triplets: 595 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.958 ( -12.343 12.343 4.158) 17.945 1.049 ( -12.904 12.904 4.086) 18.701 1.742 ( -6.121 6.121 17.796) 19.790 2.004 ( -8.846 8.846 11.262) 16.832 2.105 ( -8.391 8.391 16.483) 20.311 3.251 ( -0.713 0.713 -2.419) 2.621 ======================= Grid point 17 (11/84) ======================= q-point: ( 0.31 0.08 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 2.84e-04 1.94e-05 Number of triplets: 595 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.273 ( -10.152 10.152 3.224) 14.715 1.359 ( -9.032 9.032 3.911) 13.359 2.096 ( -9.439 9.439 9.478) 16.372 2.344 ( -9.655 9.655 7.811) 15.731 2.472 ( -7.421 7.421 12.310) 16.177 3.235 ( -0.965 0.965 -3.574) 3.826 ======================= Grid point 18 (12/84) ======================= q-point: ( 0.38 0.08 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 2.84e-04 1.94e-05 Number of triplets: 595 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.516 ( -7.341 7.341 2.163) 10.604 1.575 ( -5.731 5.731 2.571) 8.503 2.405 ( -9.717 9.717 3.125) 14.093 2.637 ( -8.329 8.329 4.419) 12.580 2.743 ( -5.458 5.458 6.912) 10.361 3.209 ( -1.034 1.034 -4.807) 5.025 ======================= Grid point 19 (13/84) ======================= q-point: ( 0.46 0.08 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 2.84e-04 1.94e-05 Number of triplets: 595 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.672 ( -4.165 4.165 0.711) 5.933 1.692 ( -2.870 2.870 -0.380) 4.076 2.620 ( -7.451 7.451 -2.376) 10.802 2.838 ( -5.276 5.276 1.541) 7.619 2.892 ( -2.676 2.676 1.417) 4.041 3.174 ( -1.265 1.265 -5.053) 5.361 ======================= Grid point 20 (14/84) ======================= q-point: (-0.46 0.08 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 2.84e-04 1.94e-05 Number of triplets: 595 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.701 ( -0.372 0.372 -4.756) 4.785 1.731 ( -0.823 0.823 -0.885) 1.462 2.683 ( -2.559 2.559 -7.803) 8.602 2.903 ( 0.307 -0.307 -4.176) 4.199 2.919 ( -1.010 1.010 -0.832) 1.653 3.167 ( -2.155 2.155 -2.674) 4.054 ======================= Grid point 21 (15/84) ======================= q-point: (-0.38 0.08 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 2.84e-04 1.94e-05 Number of triplets: 595 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.596 ( 1.596 -1.596 -10.240) 10.486 1.692 ( 2.447 -2.447 -2.206) 4.104 2.564 ( 2.662 -2.662 -10.659) 11.305 2.786 ( 3.426 -3.426 -7.772) 9.158 2.863 ( 3.824 -3.824 -2.756) 6.070 3.202 ( -2.278 2.278 -1.164) 3.425 ======================= Grid point 22 (16/84) ======================= q-point: (-0.31 0.08 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 2.84e-04 1.94e-05 Number of triplets: 595 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.382 ( 2.875 -2.875 -16.243) 16.744 1.565 ( 5.434 -5.434 -2.891) 8.211 2.323 ( 7.097 -7.097 -9.460) 13.792 2.555 ( 6.950 -6.950 -9.776) 13.862 2.673 ( 8.528 -8.528 -4.146) 12.753 3.237 ( -1.550 1.550 -0.787) 2.329 ======================= Grid point 23 (17/84) ======================= q-point: (-0.23 0.08 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 2.84e-04 1.94e-05 Number of triplets: 595 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.076 ( 3.697 -3.697 -21.301) 21.933 1.368 ( 8.061 -8.061 -2.727) 11.722 2.006 ( 12.158 -12.158 -4.949) 17.892 2.230 ( 9.549 -9.549 -10.724) 17.245 2.365 ( 12.397 -12.397 -4.702) 18.152 3.257 ( -0.807 0.807 -0.447) 1.226 ======================= Grid point 24 (18/84) ======================= q-point: (-0.15 0.08 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 2.84e-04 1.94e-05 Number of triplets: 595 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.710 ( 4.974 -4.974 -21.447) 22.571 1.118 ( 10.574 -10.574 -1.679) 15.047 1.612 ( 17.954 -17.954 -1.103) 25.415 1.872 ( 10.238 -10.238 -7.833) 16.461 1.986 ( 14.454 -14.454 -3.744) 20.781 3.267 ( -0.334 0.334 -0.135) 0.491 ======================= Grid point 25 (19/84) ======================= q-point: (-0.08 0.08 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 2.84e-04 1.94e-05 Number of triplets: 343 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.393 ( 7.375 -7.375 0.000) 10.429 0.818 ( 13.791 -13.791 0.000) 19.503 1.124 ( 21.767 -21.767 0.000) 30.784 1.579 ( 9.911 -9.911 0.000) 14.016 1.623 ( 12.899 -12.899 0.000) 18.243 3.271 ( -0.103 0.103 -0.000) 0.146 ======================= Grid point 28 (20/84) ======================= q-point: ( 0.15 0.15 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 2.84e-04 1.94e-05 Number of triplets: 196 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.508 ( 0.000 -0.000 7.766) 7.766 0.508 ( 0.000 -0.000 7.766) 7.766 1.734 ( 0.000 -0.000 25.259) 25.259 1.778 ( 0.000 -0.000 13.892) 13.892 1.778 ( 0.000 -0.000 13.892) 13.892 3.225 ( -0.000 0.000 -3.539) 3.539 ======================= Grid point 29 (21/84) ======================= q-point: ( 0.23 0.15 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 2.84e-04 1.94e-05 Number of triplets: 595 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.729 ( -10.118 10.118 4.813) 15.097 0.768 ( -12.548 12.548 4.248) 18.248 1.878 ( 0.962 -0.962 13.576) 13.644 1.986 ( -4.239 4.239 11.461) 12.934 2.113 ( -6.938 6.938 14.569) 17.565 3.181 ( -0.914 0.914 -5.516) 5.665 ======================= Grid point 30 (22/84) ======================= q-point: ( 0.31 0.15 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 2.84e-04 1.94e-05 Number of triplets: 595 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.043 ( -11.637 11.637 2.743) 16.684 1.123 ( -12.992 12.992 2.176) 18.501 2.034 ( -3.677 3.677 6.659) 8.449 2.238 ( -6.939 6.939 7.752) 12.505 2.423 ( -7.382 7.382 8.210) 13.281 3.136 ( -1.670 1.670 -7.291) 7.664 ======================= Grid point 31 (23/84) ======================= q-point: ( 0.38 0.15 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 2.84e-04 1.94e-05 Number of triplets: 595 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.330 ( -9.935 9.935 1.481) 14.128 1.415 ( -9.455 9.455 0.974) 13.407 2.204 ( -7.510 7.510 -1.071) 10.675 2.491 ( -7.931 7.931 4.174) 11.968 2.661 ( -6.730 6.730 3.189) 10.038 3.085 ( -2.182 2.182 -8.865) 9.386 ======================= Grid point 32 (24/84) ======================= q-point: ( 0.46 0.15 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 2.84e-04 1.94e-05 Number of triplets: 595 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.545 ( -6.973 6.973 0.302) 9.866 1.584 ( -4.972 4.972 -2.128) 7.346 2.359 ( -9.258 9.258 -7.112) 14.900 2.706 ( -6.993 6.993 1.394) 9.987 2.812 ( -4.279 4.279 -0.940) 6.124 3.036 ( -3.115 3.115 -8.867) 9.901 ======================= Grid point 33 (25/84) ======================= q-point: ( 0.54 0.15 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 2.84e-04 1.94e-05 Number of triplets: 595 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.599 ( -1.579 1.579 -8.350) 8.643 1.668 ( -3.564 3.564 -0.852) 5.112 2.461 ( -7.094 7.094 -9.339) 13.707 2.818 ( -1.148 1.148 -7.950) 8.114 2.847 ( -4.159 4.159 -0.549) 5.908 3.053 ( -4.234 4.234 -3.562) 6.968 ======================= Grid point 34 (26/84) ======================= q-point: (-0.38 0.15 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 2.84e-04 1.94e-05 Number of triplets: 595 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.466 ( 0.539 -0.539 -15.384) 15.403 1.697 ( -0.133 0.133 -1.680) 1.690 2.460 ( -1.557 1.557 -8.304) 8.591 2.720 ( -0.057 0.057 -9.991) 9.991 2.884 ( 0.082 -0.082 -1.788) 1.792 3.119 ( -3.363 3.363 -1.218) 4.909 ======================= Grid point 35 (27/84) ======================= q-point: (-0.31 0.15 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 2.84e-04 1.94e-05 Number of triplets: 595 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.220 ( 2.117 -2.117 -19.556) 19.784 1.639 ( 3.064 -3.064 -1.886) 4.726 2.352 ( 3.151 -3.151 -5.463) 7.051 2.574 ( 3.325 -3.325 -8.661) 9.855 2.798 ( 4.967 -4.967 -2.290) 7.388 3.179 ( -2.499 2.499 -0.594) 3.584 ======================= Grid point 36 (28/84) ======================= q-point: (-0.23 0.15 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 2.84e-04 1.94e-05 Number of triplets: 595 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.924 ( 3.738 -3.738 -16.484) 17.310 1.511 ( 5.861 -5.861 -1.316) 8.392 2.197 ( 6.316 -6.316 -1.101) 9.000 2.342 ( 8.451 -8.451 -6.548) 13.628 2.596 ( 9.674 -9.674 -1.826) 13.803 3.224 ( -1.642 1.642 -0.241) 2.334 ======================= Grid point 37 (29/84) ======================= q-point: (-0.15 0.15 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 2.84e-04 1.94e-05 Number of triplets: 343 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.700 ( 5.385 -5.385 0.000) 7.616 1.333 ( 8.237 -8.237 0.000) 11.649 2.011 ( 14.530 -14.530 0.000) 20.548 2.034 ( 7.879 -7.879 0.000) 11.143 2.305 ( 13.299 -13.299 0.000) 18.808 3.252 ( -0.870 0.870 -0.000) 1.230 ======================= Grid point 42 (30/84) ======================= q-point: ( 0.23 0.23 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 2.84e-04 1.94e-05 Number of triplets: 196 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.650 ( 0.000 -0.000 4.113) 4.113 0.650 ( 0.000 -0.000 4.113) 4.113 2.062 ( 0.000 -0.000 9.181) 9.181 2.062 ( 0.000 -0.000 9.181) 9.181 2.129 ( 0.000 -0.000 6.869) 6.869 3.088 ( -0.000 0.000 -7.776) 7.776 ======================= Grid point 43 (31/84) ======================= q-point: ( 0.31 0.23 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 2.84e-04 1.94e-05 Number of triplets: 595 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.811 ( -9.165 9.165 2.026) 13.119 0.841 ( -11.145 11.145 1.804) 15.864 2.063 ( 1.747 -1.747 0.720) 2.573 2.196 ( -3.507 3.507 5.846) 7.666 2.305 ( -7.265 7.265 1.825) 10.435 2.999 ( -1.094 1.094 -9.312) 9.440 ======================= Grid point 44 (32/84) ======================= q-point: ( 0.38 0.23 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 2.84e-04 1.94e-05 Number of triplets: 595 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.083 ( -11.381 11.381 0.633) 16.108 1.153 ( -12.643 12.643 0.390) 17.885 2.026 ( -2.850 2.850 -8.579) 9.479 2.364 ( -6.075 6.075 2.771) 9.027 2.496 ( -8.000 8.000 -0.584) 11.329 2.914 ( -1.826 1.826 -10.729) 11.036 ======================= Grid point 45 (33/84) ======================= q-point: ( 0.46 0.23 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 2.84e-04 1.94e-05 Number of triplets: 595 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.344 ( -9.791 9.791 -0.219) 13.849 1.400 ( -7.899 7.899 -2.829) 11.524 2.019 ( -8.519 8.519 -13.665) 18.218 2.546 ( -7.218 7.218 0.637) 10.228 2.665 ( -6.605 6.605 -1.839) 9.520 2.834 ( -3.073 3.073 -11.301) 12.108 ======================= Grid point 46 (34/84) ======================= q-point: ( 0.54 0.23 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 2.84e-04 1.94e-05 Number of triplets: 595 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.426 ( -2.360 2.360 -12.386) 12.828 1.536 ( -6.662 6.662 -0.832) 9.458 2.129 ( -11.293 11.293 -8.966) 18.315 2.675 ( -1.293 1.293 -10.269) 10.431 2.712 ( -6.381 6.381 -0.549) 9.040 2.880 ( -6.856 6.856 -2.993) 10.147 ======================= Grid point 47 (35/84) ======================= q-point: (-0.38 0.23 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 2.84e-04 1.94e-05 Number of triplets: 595 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.266 ( -0.267 0.267 -17.863) 17.867 1.642 ( -3.138 3.138 -1.095) 4.571 2.290 ( -7.245 7.245 -3.240) 10.745 2.570 ( -1.138 1.138 -10.861) 10.980 2.825 ( -3.531 3.531 -1.037) 5.100 3.005 ( -5.221 5.221 -1.001) 7.450 ======================= Grid point 48 (36/84) ======================= q-point: (-0.31 0.23 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 2.84e-04 1.94e-05 Number of triplets: 595 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.050 ( 1.376 -1.376 -14.204) 14.336 1.664 ( 0.266 -0.266 -0.836) 0.917 2.358 ( 0.349 -0.349 -0.283) 0.569 2.495 ( -1.947 1.947 -7.225) 7.732 2.848 ( 0.700 -0.700 -0.898) 1.337 3.102 ( -3.578 3.578 -0.318) 5.070 ======================= Grid point 49 (37/84) ======================= q-point: (-0.23 0.23 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 2.84e-04 1.94e-05 Number of triplets: 343 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.903 ( 2.998 -2.998 0.000) 4.240 1.614 ( 3.305 -3.305 0.000) 4.674 2.300 ( 3.417 -3.417 0.000) 4.833 2.449 ( 3.109 -3.109 0.000) 4.396 2.769 ( 5.413 -5.413 0.000) 7.656 3.173 ( -2.518 2.518 -0.000) 3.561 ======================= Grid point 56 (38/84) ======================= q-point: ( 0.31 0.31 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 2.84e-04 1.94e-05 Number of triplets: 196 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.707 ( 0.000 -0.000 0.737) 0.737 0.707 ( 0.000 -0.000 0.737) 0.737 2.043 ( -0.000 0.000 -13.635) 13.635 2.208 ( 0.000 -0.000 3.120) 3.120 2.208 ( 0.000 -0.000 3.120) 3.120 2.868 ( -0.000 0.000 -10.267) 10.267 ======================= Grid point 57 (39/84) ======================= q-point: ( 0.38 0.31 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 2.84e-04 1.94e-05 Number of triplets: 595 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.829 ( -9.082 9.082 -0.355) 12.848 0.857 ( -10.960 10.960 -0.263) 15.501 1.828 ( -0.304 0.304 -19.587) 19.591 2.271 ( -3.336 3.336 0.808) 4.787 2.308 ( -5.914 5.914 -0.545) 8.381 2.750 ( -0.853 0.853 -11.228) 11.293 ======================= Grid point 58 (40/84) ======================= q-point: ( 0.46 0.31 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 2.84e-04 1.94e-05 Number of triplets: 595 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.080 ( -11.450 11.450 -0.717) 16.209 1.140 ( -11.279 11.279 -1.893) 16.063 1.634 ( -5.701 5.701 -21.548) 23.007 2.386 ( -5.993 5.993 -0.432) 8.486 2.463 ( -7.898 7.898 -1.609) 11.285 2.641 ( -1.482 1.482 -11.472) 11.662 ======================= Grid point 59 (41/84) ======================= q-point: ( 0.54 0.31 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 2.84e-04 1.94e-05 Number of triplets: 595 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.198 ( -2.665 2.665 -15.123) 15.585 1.329 ( -9.728 9.728 -0.753) 13.778 1.716 ( -14.742 14.742 -7.308) 22.092 2.526 ( -1.082 1.082 -9.165) 9.292 2.539 ( -7.153 7.153 -0.717) 10.141 2.661 ( -8.550 8.550 -2.138) 12.280 ======================= Grid point 60 (42/84) ======================= q-point: (-0.38 0.31 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 2.84e-04 1.94e-05 Number of triplets: 595 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.053 ( -1.168 1.168 -13.378) 13.480 1.517 ( -6.490 6.490 -0.534) 9.193 2.019 ( -13.188 13.188 -1.024) 18.679 2.445 ( -0.297 0.297 -6.496) 6.510 2.696 ( -6.209 6.209 -0.506) 8.795 2.842 ( -7.489 7.489 -0.675) 10.613 ======================= Grid point 61 (43/84) ======================= q-point: (-0.31 0.31 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 2.84e-04 1.94e-05 Number of triplets: 343 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.978 ( 0.134 -0.134 0.000) 0.189 1.627 ( -2.987 2.987 -0.000) 4.224 2.290 ( -9.209 9.209 -0.000) 13.023 2.394 ( 0.820 -0.820 0.000) 1.160 2.810 ( -3.331 3.331 -0.000) 4.711 2.994 ( -5.413 5.413 -0.000) 7.655 ======================= Grid point 70 (44/84) ======================= q-point: ( 0.38 0.38 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 2.84e-04 1.94e-05 Number of triplets: 196 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.697 ( -0.000 0.000 -1.186) 1.186 0.697 ( -0.000 0.000 -1.186) 1.186 1.543 ( -0.000 0.000 -26.099) 26.099 2.230 ( -0.000 0.000 -0.683) 0.683 2.230 ( -0.000 0.000 -0.683) 0.683 2.606 ( -0.000 0.000 -11.088) 11.088 ======================= Grid point 71 (45/84) ======================= q-point: ( 0.46 0.38 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 2.84e-04 1.94e-05 Number of triplets: 595 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.808 ( -9.381 9.381 -1.068) 13.309 0.841 ( -11.265 11.265 -0.799) 15.951 1.248 ( -2.465 2.465 -25.625) 25.861 2.260 ( -3.472 3.472 -1.087) 5.029 2.282 ( -5.155 5.155 -1.300) 7.405 2.490 ( -0.644 0.644 -9.368) 9.412 ======================= Grid point 72 (46/84) ======================= q-point: ( 0.54 0.38 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 2.84e-04 1.94e-05 Number of triplets: 595 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.962 ( -2.501 2.501 -12.372) 12.867 1.062 ( -11.598 11.598 -0.524) 16.410 1.265 ( -16.499 16.499 -4.630) 23.788 2.368 ( -6.185 6.185 -0.637) 8.770 2.413 ( -1.544 1.544 -4.587) 5.080 2.437 ( -7.509 7.509 -1.827) 10.775 ======================= Grid point 73 (47/84) ======================= q-point: (-0.38 -0.62 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 2.84e-04 1.94e-05 Number of triplets: 343 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.926 ( -2.011 2.011 -0.000) 2.844 1.319 ( -9.716 9.716 -0.000) 13.740 1.652 ( -16.446 16.446 -0.000) 23.258 2.398 ( -0.523 0.523 -0.000) 0.739 2.528 ( -7.217 7.217 -0.000) 10.206 2.639 ( -8.856 8.856 -0.000) 12.525 ======================= Grid point 85 (48/84) ======================= q-point: ( 0.46 0.46 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 2.84e-04 1.94e-05 Number of triplets: 196 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.669 ( -0.000 0.000 -0.826) 0.826 0.669 ( -0.000 0.000 -0.826) 0.826 0.939 ( -0.000 0.000 -19.096) 19.096 2.205 ( -0.000 0.000 -0.837) 0.837 2.205 ( -0.000 0.000 -0.837) 0.837 2.392 ( -0.000 0.000 -5.368) 5.368 ======================= Grid point 86 (49/84) ======================= q-point: (-0.46 -0.54 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 2.84e-04 1.94e-05 Number of triplets: 343 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.793 ( -9.571 9.571 -0.000) 13.536 0.831 ( -1.378 1.378 -0.000) 1.948 0.854 ( -13.890 13.890 -0.000) 19.643 2.243 ( -3.577 3.577 -0.000) 5.058 2.264 ( -5.134 5.134 -0.000) 7.261 2.366 ( -0.530 0.530 -0.000) 0.750 ======================= Grid point 202 (50/84) ======================= q-point: ( 0.23 0.15 0.08) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 2.84e-04 1.94e-05 Number of triplets: 595 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.571 ( 0.000 4.723 6.793) 8.274 0.970 ( 0.000 23.319 4.127) 23.681 1.712 ( 0.000 5.944 20.012) 20.876 1.857 ( 0.000 6.096 11.925) 13.393 2.002 ( 0.000 11.737 17.175) 20.803 3.241 ( -0.000 1.116 -2.933) 3.138 ======================= Grid point 203 (51/84) ======================= q-point: ( 0.31 0.15 0.08) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 2.84e-04 1.94e-05 Number of triplets: 1099 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.824 ( -18.371 4.240 4.200) 19.316 1.265 ( -1.579 16.350 3.783) 16.856 1.987 ( 0.731 9.740 11.086) 14.775 2.120 ( -8.139 7.522 9.408) 14.537 2.344 ( -2.846 10.751 13.365) 17.387 3.216 ( -0.424 1.578 -4.395) 4.689 ======================= Grid point 204 (52/84) ======================= q-point: ( 0.38 0.15 0.08) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 2.84e-04 1.94e-05 Number of triplets: 1099 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.151 ( -20.465 3.417 2.401) 20.887 1.490 ( -2.407 10.331 2.862) 10.987 2.210 ( -4.374 8.514 4.524) 10.587 2.415 ( -9.508 8.153 5.173) 13.551 2.629 ( -3.617 8.582 7.944) 12.241 3.182 ( -0.848 1.650 -5.788) 6.078 ======================= Grid point 205 (53/84) ======================= q-point: ( 0.46 0.15 0.08) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 2.84e-04 1.94e-05 Number of triplets: 1099 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.430 ( -16.003 2.446 1.050) 16.223 1.635 ( -2.321 5.545 0.599) 6.041 2.399 ( -8.427 6.327 -1.173) 10.603 2.652 ( -9.686 5.517 1.391) 11.233 2.818 ( -3.067 5.146 2.700) 6.571 3.138 ( -1.259 1.523 -6.614) 6.902 ======================= Grid point 206 (54/84) ======================= q-point: ( 0.54 0.15 0.08) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 2.84e-04 1.94e-05 Number of triplets: 1099 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.605 ( -9.259 0.881 -1.094) 9.365 1.689 ( -1.704 1.752 -2.700) 3.642 2.519 ( -9.495 2.571 -6.535) 11.810 2.811 ( -8.237 2.157 -0.537) 8.531 2.880 ( -1.691 0.885 -3.343) 3.850 3.102 ( -2.297 0.973 -4.921) 5.517 ======================= Grid point 216 (55/84) ======================= q-point: ( 0.31 0.23 0.08) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 2.84e-04 1.94e-05 Number of triplets: 595 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.701 ( 0.000 3.845 3.903) 5.478 1.050 ( 0.000 22.713 2.453) 22.845 2.037 ( 0.000 3.611 7.419) 8.251 2.104 ( 0.000 3.294 8.104) 8.748 2.331 ( 0.000 10.966 8.458) 13.849 3.115 ( -0.000 2.154 -7.581) 7.881 ======================= Grid point 217 (56/84) ======================= q-point: ( 0.38 0.23 0.08) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 2.84e-04 1.94e-05 Number of triplets: 1099 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.899 ( -16.701 3.987 1.952) 17.281 1.326 ( -1.439 17.291 1.321) 17.401 2.128 ( 1.172 7.148 -0.289) 7.250 2.281 ( -8.044 4.468 3.888) 9.989 2.551 ( -2.203 10.816 3.833) 11.685 3.050 ( -0.696 3.037 -9.205) 9.718 ======================= Grid point 218 (57/84) ======================= q-point: ( 0.46 0.23 0.08) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 2.84e-04 1.94e-05 Number of triplets: 1099 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.187 ( -19.786 3.253 0.567) 20.059 1.516 ( -2.030 9.888 -0.846) 10.129 2.190 ( -3.156 9.039 -7.247) 12.007 2.476 ( -10.767 4.382 0.594) 11.640 2.724 ( -2.604 8.089 0.553) 8.516 2.986 ( -1.137 4.141 -9.976) 10.861 ======================= Grid point 219 (58/84) ======================= q-point: ( 0.54 0.23 0.08) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 2.84e-04 1.94e-05 Number of triplets: 1099 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.430 ( -14.655 1.994 -1.260) 14.844 1.582 ( -2.185 3.898 -5.749) 7.281 2.253 ( -7.657 7.897 -9.889) 14.791 2.652 ( -11.219 2.935 -0.720) 11.618 2.780 ( -1.725 1.889 -6.767) 7.234 2.971 ( -2.086 6.287 -5.165) 8.399 ======================= Grid point 220 (59/84) ======================= q-point: (-0.38 0.23 0.08) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 2.84e-04 1.94e-05 Number of triplets: 1099 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.454 ( -1.857 0.084 -13.659) 13.785 1.616 ( -7.204 0.719 -1.863) 7.476 2.318 ( -9.129 2.876 -7.519) 12.172 2.691 ( -1.468 -0.233 -10.995) 11.095 2.788 ( -8.604 1.104 -1.146) 8.750 3.023 ( -3.204 2.649 -1.822) 4.539 ======================= Grid point 221 (60/84) ======================= q-point: (-0.31 0.23 0.08) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 2.84e-04 1.94e-05 Number of triplets: 1099 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.249 ( 0.302 -1.716 -18.734) 18.815 1.648 ( -2.605 -2.285 -1.478) 3.767 2.342 ( -5.112 -2.537 -3.565) 6.729 2.567 ( -2.212 -2.248 -10.588) 11.048 2.838 ( -2.422 -1.867 -1.537) 3.422 3.067 ( -5.713 -1.011 -0.811) 5.858 ======================= Grid point 222 (61/84) ======================= q-point: (-0.23 0.23 0.08) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 2.84e-04 1.94e-05 Number of triplets: 1099 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.992 ( 1.798 -3.385 -15.229) 15.704 1.591 ( 1.019 -6.068 -1.075) 6.246 2.295 ( 1.293 -4.689 -0.283) 4.872 2.430 ( -1.084 -6.776 -7.230) 9.968 2.762 ( 3.534 -6.323 -1.308) 7.361 3.120 ( -6.881 -1.898 -0.338) 7.146 ======================= Grid point 223 (62/84) ======================= q-point: (-0.15 0.23 0.08) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 2.84e-04 1.94e-05 Number of triplets: 595 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.809 ( 3.473 -4.605 0.000) 5.768 1.459 ( 3.065 -10.633 0.000) 11.066 2.202 ( 5.691 -4.482 0.000) 7.244 2.249 ( 4.425 -11.682 0.000) 12.492 2.584 ( 8.486 -9.531 0.000) 12.762 3.173 ( -6.014 -1.967 -0.000) 6.327 ======================= Grid point 230 (63/84) ======================= q-point: ( 0.38 0.31 0.08) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 2.84e-04 1.94e-05 Number of triplets: 595 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.757 ( 0.000 3.793 0.866) 3.890 1.085 ( 0.000 22.175 0.474) 22.180 2.023 ( -0.000 2.318 -10.014) 10.279 2.234 ( 0.000 2.085 2.859) 3.539 2.416 ( 0.000 12.633 0.371) 12.638 2.893 ( -0.000 2.127 -10.550) 10.763 ======================= Grid point 231 (64/84) ======================= q-point: ( 0.46 0.31 0.08) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 2.84e-04 1.94e-05 Number of triplets: 1099 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.920 ( -16.228 4.090 -0.089) 16.736 1.327 ( -1.332 15.865 -1.472) 15.989 1.921 ( -0.596 8.679 -16.305) 18.480 2.328 ( -7.165 2.691 0.458) 7.668 2.576 ( -1.500 12.051 -0.747) 12.167 2.796 ( -0.635 3.434 -11.517) 12.035 ======================= Grid point 232 (65/84) ======================= q-point: ( 0.54 0.31 0.08) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 2.84e-04 1.94e-05 Number of triplets: 1099 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.182 ( -18.812 3.164 -0.958) 19.101 1.406 ( -2.038 5.100 -10.181) 11.567 1.916 ( -4.627 14.352 -11.557) 18.999 2.472 ( -10.919 2.954 -0.647) 11.331 2.643 ( -1.198 2.140 -8.703) 9.042 2.784 ( -1.864 11.190 -4.196) 12.096 ======================= Grid point 233 (66/84) ======================= q-point: ( 0.62 0.31 0.08) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 2.84e-04 1.94e-05 Number of triplets: 1099 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.241 ( -1.923 0.987 -16.402) 16.544 1.450 ( -13.961 2.238 -1.869) 14.262 2.061 ( -8.638 10.209 -4.151) 14.003 2.545 ( -0.881 0.289 -10.151) 10.193 2.633 ( -11.343 2.355 -0.790) 11.612 2.906 ( -2.617 8.114 -1.393) 8.639 ======================= Grid point 234 (67/84) ======================= q-point: (-0.31 0.31 0.08) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 2.84e-04 1.94e-05 Number of triplets: 1099 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.060 ( -0.428 -0.782 -13.722) 13.751 1.586 ( -7.859 0.322 -0.683) 7.895 2.236 ( -10.032 3.266 0.303) 10.555 2.443 ( -0.745 -0.722 -7.813) 7.881 2.765 ( -8.234 0.811 -0.579) 8.294 2.996 ( -3.646 2.811 -0.546) 4.637 ======================= Grid point 235 (68/84) ======================= q-point: (-0.23 0.31 0.08) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 2.84e-04 1.94e-05 Number of triplets: 595 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.947 ( 0.764 -2.525 0.000) 2.638 1.629 ( -2.432 -2.509 0.000) 3.494 2.359 ( 1.464 -2.142 0.000) 2.594 2.373 ( -8.903 -2.753 -0.000) 9.319 2.818 ( -2.009 -2.201 0.000) 2.980 3.058 ( -5.955 -1.007 -0.000) 6.039 ======================= Grid point 244 (69/84) ======================= q-point: ( 0.46 0.38 0.08) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 2.84e-04 1.94e-05 Number of triplets: 595 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.753 ( 0.000 4.130 -0.931) 4.233 1.077 ( 0.000 21.163 -1.205) 21.198 1.587 ( -0.000 5.509 -23.805) 24.434 2.256 ( 0.000 2.080 -0.494) 2.137 2.402 ( 0.000 12.382 -1.230) 12.443 2.624 ( -0.000 1.635 -11.302) 11.420 ======================= Grid point 245 (70/84) ======================= q-point: ( 0.54 0.38 0.08) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 2.84e-04 1.94e-05 Number of triplets: 1099 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.906 ( -16.341 4.316 -0.763) 16.918 1.175 ( -1.262 4.962 -14.426) 15.308 1.531 ( -2.271 21.181 -9.666) 23.393 2.320 ( -6.683 2.863 -0.787) 7.313 2.503 ( -0.635 2.481 -7.616) 8.035 2.572 ( -1.199 13.011 -3.347) 13.488 ======================= Grid point 246 (71/84) ======================= q-point: ( 0.62 0.38 0.08) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 2.84e-04 1.94e-05 Number of triplets: 1099 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.016 ( -1.701 1.959 -12.962) 13.219 1.191 ( -19.749 3.244 -1.345) 20.059 1.770 ( -5.377 18.412 -1.743) 19.260 2.434 ( -0.508 0.549 -5.779) 5.827 2.456 ( -10.712 3.079 -0.492) 11.157 2.736 ( -2.267 12.581 -0.848) 12.812 ======================= Grid point 247 (72/84) ======================= q-point: (-0.31 0.38 0.08) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 2.84e-04 1.94e-05 Number of triplets: 595 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.962 ( -1.190 0.656 -0.000) 1.359 1.431 ( -14.889 2.082 -0.000) 15.034 2.028 ( -9.363 11.040 -0.000) 14.475 2.402 ( -0.081 -0.368 0.000) 0.377 2.622 ( -11.267 2.350 -0.000) 11.509 2.889 ( -2.793 8.235 -0.000) 8.695 ======================= Grid point 258 (73/84) ======================= q-point: ( 0.54 0.46 0.08) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 2.84e-04 1.94e-05 Number of triplets: 595 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.729 ( 0.000 4.481 -0.688) 4.534 0.940 ( 0.000 3.756 -12.885) 13.421 1.141 ( -0.000 25.552 -5.280) 26.091 2.236 ( 0.000 2.456 -0.689) 2.551 2.372 ( -0.000 12.040 -0.829) 12.069 2.406 ( -0.000 1.575 -5.502) 5.723 ======================= Grid point 259 (74/84) ======================= q-point: (-0.38 -0.54 0.08) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 2.84e-04 1.94e-05 Number of triplets: 595 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.885 ( -1.072 2.656 -0.000) 2.864 0.900 ( -17.458 4.415 -0.000) 18.007 1.452 ( -2.397 24.951 -0.000) 25.066 2.308 ( -6.612 3.125 -0.000) 7.314 2.385 ( -0.348 0.901 -0.000) 0.966 2.543 ( -1.430 14.416 -0.000) 14.487 ======================= Grid point 403 (75/84) ======================= q-point: ( 0.46 0.31 0.15) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 2.84e-04 1.94e-05 Number of triplets: 595 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.862 ( 0.000 4.386 0.991) 4.497 1.490 ( 0.000 10.295 -0.664) 10.317 2.193 ( 0.000 10.168 -9.412) 13.856 2.297 ( 0.000 2.854 2.214) 3.612 2.692 ( 0.000 8.830 1.073) 8.895 2.974 ( -0.000 4.457 -10.021) 10.967 ======================= Grid point 404 (76/84) ======================= q-point: ( 0.54 0.31 0.15) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 2.84e-04 1.94e-05 Number of triplets: 1099 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.012 ( -14.694 3.166 -0.040) 15.031 1.544 ( -0.887 4.169 -6.059) 7.408 2.168 ( 0.141 8.427 -11.157) 13.983 2.398 ( -7.918 2.808 -0.342) 8.408 2.747 ( -0.802 2.618 -5.683) 6.308 2.942 ( -0.553 6.640 -5.904) 8.902 ======================= Grid point 405 (77/84) ======================= q-point: ( 0.62 0.31 0.15) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 2.84e-04 1.94e-05 Number of triplets: 1099 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.238 ( -17.440 1.285 -1.253) 17.532 1.467 ( -2.102 0.735 -13.513) 13.695 2.144 ( -3.680 3.375 -8.018) 9.445 2.531 ( -10.740 1.631 -0.970) 10.907 2.663 ( -0.893 -0.155 -10.631) 10.669 2.973 ( -1.318 2.956 -2.235) 3.933 ======================= Grid point 417 (78/84) ======================= q-point: ( 0.54 0.38 0.15) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 2.84e-04 1.94e-05 Number of triplets: 595 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.863 ( 0.000 4.495 -0.587) 4.534 1.382 ( 0.000 5.216 -10.533) 11.753 1.876 ( -0.000 15.129 -12.755) 19.788 2.318 ( 0.000 2.745 -0.117) 2.748 2.627 ( 0.000 2.700 -7.927) 8.374 2.764 ( -0.000 11.335 -4.786) 12.304 ======================= Grid point 418 (79/84) ======================= q-point: ( 0.62 0.38 0.15) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 2.84e-04 1.94e-05 Number of triplets: 1099 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.000 ( -14.496 3.052 -0.711) 14.831 1.239 ( -1.216 1.379 -18.095) 18.188 1.951 ( -1.325 11.453 -4.752) 12.470 2.389 ( -6.668 2.597 -0.439) 7.169 2.530 ( -0.369 0.401 -9.573) 9.589 2.865 ( -0.865 8.833 -1.648) 9.027 ======================= Grid point 419 (80/84) ======================= q-point: (-0.31 0.38 0.15) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 2.84e-04 1.94e-05 Number of triplets: 1099 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.040 ( -1.014 -0.241 -13.383) 13.424 1.244 ( -18.951 1.046 -1.174) 19.017 2.043 ( -4.287 3.872 -1.071) 5.875 2.432 ( -0.359 -0.883 -6.341) 6.412 2.516 ( -10.257 1.671 -0.424) 10.401 2.938 ( -1.562 3.087 -0.749) 3.540 ======================= Grid point 420 (81/84) ======================= q-point: (-0.23 0.38 0.15) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 2.84e-04 1.94e-05 Number of triplets: 595 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.946 ( -0.644 -2.136 0.000) 2.231 1.446 ( -14.200 -0.859 -0.000) 14.226 2.119 ( -9.081 -3.600 -0.000) 9.768 2.375 ( 0.088 -1.847 0.000) 1.849 2.652 ( -10.404 0.115 -0.000) 10.405 2.957 ( -2.443 -3.046 0.000) 3.905 ======================= Grid point 431 (82/84) ======================= q-point: ( 0.62 0.46 0.15) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 2.84e-04 1.94e-05 Number of triplets: 595 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.847 ( 0.000 4.670 -0.501) 4.697 1.005 ( 0.000 2.176 -14.486) 14.648 1.719 ( -0.000 19.332 -1.887) 19.424 2.308 ( 0.000 3.158 -0.377) 3.181 2.428 ( -0.000 0.734 -5.605) 5.653 2.710 ( -0.000 13.112 -0.940) 13.146 ======================= Grid point 432 (83/84) ======================= q-point: (-0.31 -0.54 0.15) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 2.84e-04 1.94e-05 Number of triplets: 595 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.936 ( -0.712 1.211 -0.000) 1.405 0.995 ( -15.484 3.025 -0.000) 15.777 1.908 ( -1.579 12.055 -0.000) 12.158 2.383 ( -6.480 2.782 -0.000) 7.052 2.397 ( -0.160 -0.132 0.000) 0.207 2.845 ( -0.949 8.971 -0.000) 9.021 ======================= Grid point 605 (84/84) ======================= q-point: ( 0.69 0.46 0.23) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 2.84e-04 1.94e-05 Number of triplets: 595 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.929 ( 0.000 1.921 -0.495) 1.984 1.033 ( 0.000 -0.079 -14.467) 14.467 2.005 ( -0.000 4.088 -1.361) 4.309 2.372 ( 0.000 1.969 -0.154) 1.975 2.428 ( -0.000 -0.882 -6.167) 6.230 2.919 ( -0.000 3.205 -0.823) 3.309 =================== 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 10.0 293.651 293.651 293.651 -0.000 0.000 0.000 3/13182 20.0 71.768 71.768 71.768 -0.000 0.000 0.000 3/13182 30.0 34.350 34.350 34.350 -0.000 0.000 0.000 3/13182 40.0 22.761 22.761 22.761 -0.000 0.000 0.000 3/13182 50.0 17.316 17.316 17.316 -0.000 0.000 0.000 3/13182 60.0 14.109 14.109 14.109 -0.000 0.000 0.000 3/13182 70.0 11.963 11.963 11.963 -0.000 0.000 0.000 3/13182 80.0 10.410 10.410 10.410 -0.000 0.000 0.000 3/13182 90.0 9.228 9.228 9.228 -0.000 0.000 0.000 3/13182 100.0 8.293 8.293 8.293 -0.000 0.000 0.000 3/13182 110.0 7.535 7.535 7.535 -0.000 0.000 0.000 3/13182 120.0 6.906 6.906 6.906 -0.000 0.000 0.000 3/13182 130.0 6.375 6.375 6.375 -0.000 0.000 0.000 3/13182 140.0 5.921 5.921 5.921 -0.000 0.000 0.000 3/13182 150.0 5.527 5.527 5.527 -0.000 0.000 0.000 3/13182 160.0 5.184 5.184 5.184 -0.000 0.000 0.000 3/13182 170.0 4.880 4.880 4.880 -0.000 0.000 0.000 3/13182 180.0 4.611 4.611 4.611 -0.000 0.000 0.000 3/13182 190.0 4.370 4.370 4.370 -0.000 0.000 0.000 3/13182 200.0 4.153 4.153 4.153 -0.000 0.000 0.000 3/13182 210.0 3.956 3.956 3.956 -0.000 0.000 0.000 3/13182 220.0 3.778 3.778 3.778 -0.000 0.000 0.000 3/13182 230.0 3.614 3.614 3.614 -0.000 0.000 0.000 3/13182 240.0 3.465 3.465 3.465 -0.000 0.000 0.000 3/13182 250.0 3.327 3.327 3.327 -0.000 0.000 0.000 3/13182 260.0 3.200 3.200 3.200 -0.000 0.000 0.000 3/13182 270.0 3.082 3.082 3.082 -0.000 0.000 0.000 3/13182 280.0 2.973 2.973 2.973 -0.000 0.000 0.000 3/13182 290.0 2.871 2.871 2.871 -0.000 0.000 0.000 3/13182 300.0 2.776 2.776 2.776 -0.000 0.000 0.000 3/13182 310.0 2.687 2.687 2.687 -0.000 0.000 0.000 3/13182 320.0 2.603 2.603 2.603 -0.000 0.000 0.000 3/13182 330.0 2.525 2.525 2.525 -0.000 0.000 0.000 3/13182 340.0 2.451 2.451 2.451 -0.000 0.000 0.000 3/13182 350.0 2.382 2.382 2.382 -0.000 0.000 0.000 3/13182 360.0 2.316 2.316 2.316 -0.000 0.000 0.000 3/13182 370.0 2.253 2.253 2.253 -0.000 0.000 0.000 3/13182 380.0 2.195 2.195 2.195 -0.000 0.000 0.000 3/13182 390.0 2.139 2.139 2.139 -0.000 0.000 0.000 3/13182 400.0 2.085 2.085 2.085 -0.000 0.000 0.000 3/13182 410.0 2.035 2.035 2.035 -0.000 0.000 0.000 3/13182 420.0 1.987 1.987 1.987 -0.000 0.000 0.000 3/13182 430.0 1.941 1.941 1.941 -0.000 0.000 0.000 3/13182 440.0 1.897 1.897 1.897 -0.000 0.000 0.000 3/13182 450.0 1.855 1.855 1.855 -0.000 0.000 0.000 3/13182 460.0 1.815 1.815 1.815 -0.000 0.000 0.000 3/13182 470.0 1.776 1.776 1.776 -0.000 0.000 0.000 3/13182 480.0 1.739 1.739 1.739 -0.000 0.000 0.000 3/13182 490.0 1.704 1.704 1.704 -0.000 0.000 0.000 3/13182 500.0 1.670 1.670 1.670 -0.000 0.000 0.000 3/13182 510.0 1.637 1.637 1.637 -0.000 0.000 0.000 3/13182 520.0 1.606 1.606 1.606 -0.000 0.000 0.000 3/13182 530.0 1.576 1.576 1.576 -0.000 0.000 0.000 3/13182 540.0 1.547 1.547 1.547 -0.000 0.000 0.000 3/13182 550.0 1.519 1.519 1.519 -0.000 0.000 0.000 3/13182 560.0 1.492 1.492 1.492 -0.000 0.000 0.000 3/13182 570.0 1.466 1.466 1.466 -0.000 0.000 0.000 3/13182 580.0 1.441 1.441 1.441 -0.000 0.000 0.000 3/13182 590.0 1.416 1.416 1.416 -0.000 0.000 0.000 3/13182 600.0 1.393 1.393 1.393 -0.000 0.000 0.000 3/13182 610.0 1.370 1.370 1.370 -0.000 0.000 0.000 3/13182 620.0 1.348 1.348 1.348 -0.000 0.000 0.000 3/13182 630.0 1.327 1.327 1.327 -0.000 0.000 0.000 3/13182 640.0 1.306 1.306 1.306 -0.000 0.000 0.000 3/13182 650.0 1.286 1.286 1.286 -0.000 0.000 0.000 3/13182 660.0 1.267 1.267 1.267 -0.000 0.000 0.000 3/13182 670.0 1.248 1.248 1.248 -0.000 0.000 0.000 3/13182 680.0 1.230 1.230 1.230 -0.000 0.000 0.000 3/13182 690.0 1.212 1.212 1.212 -0.000 0.000 0.000 3/13182 700.0 1.195 1.195 1.195 -0.000 0.000 0.000 3/13182 710.0 1.178 1.178 1.178 -0.000 0.000 0.000 3/13182 720.0 1.161 1.161 1.161 -0.000 0.000 0.000 3/13182 730.0 1.146 1.146 1.146 -0.000 0.000 0.000 3/13182 740.0 1.130 1.130 1.130 -0.000 0.000 0.000 3/13182 750.0 1.115 1.115 1.115 -0.000 0.000 0.000 3/13182 760.0 1.100 1.100 1.100 -0.000 0.000 0.000 3/13182 770.0 1.086 1.086 1.086 -0.000 0.000 0.000 3/13182 780.0 1.072 1.072 1.072 -0.000 0.000 0.000 3/13182 790.0 1.059 1.059 1.059 -0.000 0.000 0.000 3/13182 800.0 1.046 1.046 1.046 -0.000 0.000 0.000 3/13182 810.0 1.033 1.033 1.033 -0.000 0.000 0.000 3/13182 820.0 1.020 1.020 1.020 -0.000 0.000 0.000 3/13182 830.0 1.008 1.008 1.008 -0.000 0.000 0.000 3/13182 840.0 0.996 0.996 0.996 -0.000 0.000 0.000 3/13182 850.0 0.984 0.984 0.984 -0.000 0.000 0.000 3/13182 860.0 0.973 0.973 0.973 -0.000 0.000 0.000 3/13182 870.0 0.962 0.962 0.962 -0.000 0.000 0.000 3/13182 880.0 0.951 0.951 0.951 -0.000 0.000 0.000 3/13182 890.0 0.940 0.940 0.940 -0.000 0.000 0.000 3/13182 900.0 0.930 0.930 0.930 -0.000 0.000 0.000 3/13182 910.0 0.920 0.920 0.920 -0.000 0.000 0.000 3/13182 920.0 0.910 0.910 0.910 -0.000 0.000 0.000 3/13182 930.0 0.900 0.900 0.900 -0.000 0.000 0.000 3/13182 940.0 0.890 0.890 0.890 -0.000 0.000 0.000 3/13182 950.0 0.881 0.881 0.881 -0.000 0.000 0.000 3/13182 960.0 0.872 0.872 0.872 -0.000 0.000 0.000 3/13182 970.0 0.863 0.863 0.863 -0.000 0.000 0.000 3/13182 980.0 0.854 0.854 0.854 -0.000 0.000 0.000 3/13182 990.0 0.845 0.845 0.845 -0.000 0.000 0.000 3/13182 1000.0 0.837 0.837 0.837 -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 04:46:25]------------------------- _ ___ _ __ __| | / _ \ '_ \ / _` | | __/ | | | (_| | \___|_| |_|\__,_|