----------------------------- ------- calculate fc2 ------- ----------------------------- _ _ __ | |__ ___ _ __ ___ _ __ _ _ | '_ \| '_ \ / _ \| '_ \ / _ \ | '_ \| | | | | |_) | | | | (_) | | | | (_) || |_) | |_| | | .__/|_| |_|\___/|_| |_|\___(_) .__/ \__, | |_| |_| |___/ 2.47.1 -------------------------[time 2026-01-07 18:41:48]------------------------- Compiled with OpenMP support (max 48 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 3.484801820000000 3.484801820000000 b 3.484801820000000 0.000000000000000 3.484801820000000 c 3.484801820000000 3.484801820000000 0.000000000000000 Atomic positions (fractional): *1 Te 0.50000000000000 0.50000000000000 0.50000000000000 127.600 *2 Ba 0.00000000000000 0.00000000000000 0.00000000000000 137.327 -------------------------------- unit cell --------------------------------- Lattice vectors: a 6.969603640000000 0.000000000000000 0.000000000000000 b 0.000000000000000 6.969603640000000 0.000000000000000 c 0.000000000000000 0.000000000000000 6.969603640000000 Atomic positions (fractional): *1 Te 0.50000000000000 0.00000000000000 0.00000000000000 127.600 > 1 2 Te 0.50000000000000 0.50000000000000 0.50000000000000 127.600 > 1 3 Te 0.00000000000000 0.00000000000000 0.50000000000000 127.600 > 1 4 Te 0.00000000000000 0.50000000000000 0.00000000000000 127.600 > 1 *5 Ba 0.00000000000000 0.00000000000000 0.00000000000000 137.327 > 2 6 Ba 0.00000000000000 0.50000000000000 0.50000000000000 137.327 > 2 7 Ba 0.50000000000000 0.00000000000000 0.50000000000000 137.327 > 2 8 Ba 0.50000000000000 0.50000000000000 0.00000000000000 137.327 > 2 -------------------------------- super cell -------------------------------- Lattice vectors: a 13.939207280000000 0.000000000000000 0.000000000000000 b 0.000000000000000 13.939207280000000 0.000000000000000 c 0.000000000000000 0.000000000000000 13.939207280000000 Atomic positions (fractional): *1 Te 0.25000000000000 0.00000000000000 0.00000000000000 127.600 > 1 2 Te 0.75000000000000 0.00000000000000 0.00000000000000 127.600 > 1 3 Te 0.25000000000000 0.50000000000000 0.00000000000000 127.600 > 1 4 Te 0.75000000000000 0.50000000000000 0.00000000000000 127.600 > 1 5 Te 0.25000000000000 0.00000000000000 0.50000000000000 127.600 > 1 6 Te 0.75000000000000 0.00000000000000 0.50000000000000 127.600 > 1 7 Te 0.25000000000000 0.50000000000000 0.50000000000000 127.600 > 1 8 Te 0.75000000000000 0.50000000000000 0.50000000000000 127.600 > 1 9 Te 0.25000000000000 0.25000000000000 0.25000000000000 127.600 > 1 10 Te 0.75000000000000 0.25000000000000 0.25000000000000 127.600 > 1 11 Te 0.25000000000000 0.75000000000000 0.25000000000000 127.600 > 1 12 Te 0.75000000000000 0.75000000000000 0.25000000000000 127.600 > 1 13 Te 0.25000000000000 0.25000000000000 0.75000000000000 127.600 > 1 14 Te 0.75000000000000 0.25000000000000 0.75000000000000 127.600 > 1 15 Te 0.25000000000000 0.75000000000000 0.75000000000000 127.600 > 1 16 Te 0.75000000000000 0.75000000000000 0.75000000000000 127.600 > 1 17 Te 0.00000000000000 0.00000000000000 0.25000000000000 127.600 > 1 18 Te 0.50000000000000 0.00000000000000 0.25000000000000 127.600 > 1 19 Te 0.00000000000000 0.50000000000000 0.25000000000000 127.600 > 1 20 Te 0.50000000000000 0.50000000000000 0.25000000000000 127.600 > 1 21 Te 0.00000000000000 0.00000000000000 0.75000000000000 127.600 > 1 22 Te 0.50000000000000 0.00000000000000 0.75000000000000 127.600 > 1 23 Te 0.00000000000000 0.50000000000000 0.75000000000000 127.600 > 1 24 Te 0.50000000000000 0.50000000000000 0.75000000000000 127.600 > 1 25 Te 0.00000000000000 0.25000000000000 0.00000000000000 127.600 > 1 26 Te 0.50000000000000 0.25000000000000 0.00000000000000 127.600 > 1 27 Te 0.00000000000000 0.75000000000000 0.00000000000000 127.600 > 1 28 Te 0.50000000000000 0.75000000000000 0.00000000000000 127.600 > 1 29 Te 0.00000000000000 0.25000000000000 0.50000000000000 127.600 > 1 30 Te 0.50000000000000 0.25000000000000 0.50000000000000 127.600 > 1 31 Te 0.00000000000000 0.75000000000000 0.50000000000000 127.600 > 1 32 Te 0.50000000000000 0.75000000000000 0.50000000000000 127.600 > 1 *33 Ba 0.00000000000000 0.00000000000000 0.00000000000000 137.327 > 2 34 Ba 0.50000000000000 0.00000000000000 0.00000000000000 137.327 > 2 35 Ba 0.00000000000000 0.50000000000000 0.00000000000000 137.327 > 2 36 Ba 0.50000000000000 0.50000000000000 0.00000000000000 137.327 > 2 37 Ba 0.00000000000000 0.00000000000000 0.50000000000000 137.327 > 2 38 Ba 0.50000000000000 0.00000000000000 0.50000000000000 137.327 > 2 39 Ba 0.00000000000000 0.50000000000000 0.50000000000000 137.327 > 2 40 Ba 0.50000000000000 0.50000000000000 0.50000000000000 137.327 > 2 41 Ba 0.00000000000000 0.25000000000000 0.25000000000000 137.327 > 2 42 Ba 0.50000000000000 0.25000000000000 0.25000000000000 137.327 > 2 43 Ba 0.00000000000000 0.75000000000000 0.25000000000000 137.327 > 2 44 Ba 0.50000000000000 0.75000000000000 0.25000000000000 137.327 > 2 45 Ba 0.00000000000000 0.25000000000000 0.75000000000000 137.327 > 2 46 Ba 0.50000000000000 0.25000000000000 0.75000000000000 137.327 > 2 47 Ba 0.00000000000000 0.75000000000000 0.75000000000000 137.327 > 2 48 Ba 0.50000000000000 0.75000000000000 0.75000000000000 137.327 > 2 49 Ba 0.25000000000000 0.00000000000000 0.25000000000000 137.327 > 2 50 Ba 0.75000000000000 0.00000000000000 0.25000000000000 137.327 > 2 51 Ba 0.25000000000000 0.50000000000000 0.25000000000000 137.327 > 2 52 Ba 0.75000000000000 0.50000000000000 0.25000000000000 137.327 > 2 53 Ba 0.25000000000000 0.00000000000000 0.75000000000000 137.327 > 2 54 Ba 0.75000000000000 0.00000000000000 0.75000000000000 137.327 > 2 55 Ba 0.25000000000000 0.50000000000000 0.75000000000000 137.327 > 2 56 Ba 0.75000000000000 0.50000000000000 0.75000000000000 137.327 > 2 57 Ba 0.25000000000000 0.25000000000000 0.00000000000000 137.327 > 2 58 Ba 0.75000000000000 0.25000000000000 0.00000000000000 137.327 > 2 59 Ba 0.25000000000000 0.75000000000000 0.00000000000000 137.327 > 2 60 Ba 0.75000000000000 0.75000000000000 0.00000000000000 137.327 > 2 61 Ba 0.25000000000000 0.25000000000000 0.50000000000000 137.327 > 2 62 Ba 0.75000000000000 0.25000000000000 0.50000000000000 137.327 > 2 63 Ba 0.25000000000000 0.75000000000000 0.50000000000000 137.327 > 2 64 Ba 0.75000000000000 0.75000000000000 0.50000000000000 137.327 > 2 ---------------------------------------------------------------------------- NAC parameters were read from "phonopy_mlp_eval_fc2_dataset.yaml.xz". --------------------------- Dielectric constant ---------------------------- 6.3827161 0.0000000 0.0000000 0.0000000 6.3827161 0.0000000 0.0000000 0.0000000 6.3827161 -------------------------- Born effective charges -------------------------- 1 Te -2.5991903 0.0000000 0.0000000 0.0000000 -2.5991903 0.0000000 0.0000000 0.0000000 -2.5991903 2 Ba 2.5991903 0.0000000 0.0000000 0.0000000 2.5991903 0.0000000 0.0000000 0.0000000 2.5991903 ---------------------------------------------------------------------------- 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): 0.002 Solver_block: 80 / 80 - Time: 0.005 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 2026-01-07 18:41:51]------------------------- _ ___ _ __ __| | / _ \ '_ \ / _` | | __/ | | | (_| | \___|_| |_|\__,_| ---------------------------- ------ calculate fc3 ------- ---------------------------- _ _____ _ __ | |__ ___ _ __ ___|___ / _ __ _ _ | '_ \| '_ \ / _ \| '_ \ / _ \ |_ \| '_ \| | | | | |_) | | | | (_) | | | | (_) |__) | |_) | |_| | | .__/|_| |_|\___/|_| |_|\___/____/| .__/ \__, | |_| |_| |___/ 3.23.0 -------------------------[time 2026-01-07 18:41:52]------------------------- Compiled with OpenMP support (max 48 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 3.484801820000000 3.484801820000000 b 3.484801820000000 0.000000000000000 3.484801820000000 c 3.484801820000000 3.484801820000000 0.000000000000000 Atomic positions (fractional): 1 Te 0.50000000000000 0.50000000000000 0.50000000000000 127.600 2 Ba 0.00000000000000 0.00000000000000 0.00000000000000 137.327 -------------------------------- supercell --------------------------------- Lattice vectors: a 13.939207280000000 0.000000000000000 0.000000000000000 b 0.000000000000000 13.939207280000000 0.000000000000000 c 0.000000000000000 0.000000000000000 13.939207280000000 Atomic positions (fractional): 1 Te 0.25000000000000 0.00000000000000 0.00000000000000 127.600 > 1 2 Te 0.75000000000000 0.00000000000000 0.00000000000000 127.600 > 1 3 Te 0.25000000000000 0.50000000000000 0.00000000000000 127.600 > 1 4 Te 0.75000000000000 0.50000000000000 0.00000000000000 127.600 > 1 5 Te 0.25000000000000 0.00000000000000 0.50000000000000 127.600 > 1 6 Te 0.75000000000000 0.00000000000000 0.50000000000000 127.600 > 1 7 Te 0.25000000000000 0.50000000000000 0.50000000000000 127.600 > 1 8 Te 0.75000000000000 0.50000000000000 0.50000000000000 127.600 > 1 9 Te 0.25000000000000 0.25000000000000 0.25000000000000 127.600 > 1 10 Te 0.75000000000000 0.25000000000000 0.25000000000000 127.600 > 1 11 Te 0.25000000000000 0.75000000000000 0.25000000000000 127.600 > 1 12 Te 0.75000000000000 0.75000000000000 0.25000000000000 127.600 > 1 13 Te 0.25000000000000 0.25000000000000 0.75000000000000 127.600 > 1 14 Te 0.75000000000000 0.25000000000000 0.75000000000000 127.600 > 1 15 Te 0.25000000000000 0.75000000000000 0.75000000000000 127.600 > 1 16 Te 0.75000000000000 0.75000000000000 0.75000000000000 127.600 > 1 17 Te 0.00000000000000 0.00000000000000 0.25000000000000 127.600 > 1 18 Te 0.50000000000000 0.00000000000000 0.25000000000000 127.600 > 1 19 Te 0.00000000000000 0.50000000000000 0.25000000000000 127.600 > 1 20 Te 0.50000000000000 0.50000000000000 0.25000000000000 127.600 > 1 21 Te 0.00000000000000 0.00000000000000 0.75000000000000 127.600 > 1 22 Te 0.50000000000000 0.00000000000000 0.75000000000000 127.600 > 1 23 Te 0.00000000000000 0.50000000000000 0.75000000000000 127.600 > 1 24 Te 0.50000000000000 0.50000000000000 0.75000000000000 127.600 > 1 25 Te 0.00000000000000 0.25000000000000 0.00000000000000 127.600 > 1 26 Te 0.50000000000000 0.25000000000000 0.00000000000000 127.600 > 1 27 Te 0.00000000000000 0.75000000000000 0.00000000000000 127.600 > 1 28 Te 0.50000000000000 0.75000000000000 0.00000000000000 127.600 > 1 29 Te 0.00000000000000 0.25000000000000 0.50000000000000 127.600 > 1 30 Te 0.50000000000000 0.25000000000000 0.50000000000000 127.600 > 1 31 Te 0.00000000000000 0.75000000000000 0.50000000000000 127.600 > 1 32 Te 0.50000000000000 0.75000000000000 0.50000000000000 127.600 > 1 33 Ba 0.00000000000000 0.00000000000000 0.00000000000000 137.327 > 33 34 Ba 0.50000000000000 0.00000000000000 0.00000000000000 137.327 > 33 35 Ba 0.00000000000000 0.50000000000000 0.00000000000000 137.327 > 33 36 Ba 0.50000000000000 0.50000000000000 0.00000000000000 137.327 > 33 37 Ba 0.00000000000000 0.00000000000000 0.50000000000000 137.327 > 33 38 Ba 0.50000000000000 0.00000000000000 0.50000000000000 137.327 > 33 39 Ba 0.00000000000000 0.50000000000000 0.50000000000000 137.327 > 33 40 Ba 0.50000000000000 0.50000000000000 0.50000000000000 137.327 > 33 41 Ba 0.00000000000000 0.25000000000000 0.25000000000000 137.327 > 33 42 Ba 0.50000000000000 0.25000000000000 0.25000000000000 137.327 > 33 43 Ba 0.00000000000000 0.75000000000000 0.25000000000000 137.327 > 33 44 Ba 0.50000000000000 0.75000000000000 0.25000000000000 137.327 > 33 45 Ba 0.00000000000000 0.25000000000000 0.75000000000000 137.327 > 33 46 Ba 0.50000000000000 0.25000000000000 0.75000000000000 137.327 > 33 47 Ba 0.00000000000000 0.75000000000000 0.75000000000000 137.327 > 33 48 Ba 0.50000000000000 0.75000000000000 0.75000000000000 137.327 > 33 49 Ba 0.25000000000000 0.00000000000000 0.25000000000000 137.327 > 33 50 Ba 0.75000000000000 0.00000000000000 0.25000000000000 137.327 > 33 51 Ba 0.25000000000000 0.50000000000000 0.25000000000000 137.327 > 33 52 Ba 0.75000000000000 0.50000000000000 0.25000000000000 137.327 > 33 53 Ba 0.25000000000000 0.00000000000000 0.75000000000000 137.327 > 33 54 Ba 0.75000000000000 0.00000000000000 0.75000000000000 137.327 > 33 55 Ba 0.25000000000000 0.50000000000000 0.75000000000000 137.327 > 33 56 Ba 0.75000000000000 0.50000000000000 0.75000000000000 137.327 > 33 57 Ba 0.25000000000000 0.25000000000000 0.00000000000000 137.327 > 33 58 Ba 0.75000000000000 0.25000000000000 0.00000000000000 137.327 > 33 59 Ba 0.25000000000000 0.75000000000000 0.00000000000000 137.327 > 33 60 Ba 0.75000000000000 0.75000000000000 0.00000000000000 137.327 > 33 61 Ba 0.25000000000000 0.25000000000000 0.50000000000000 137.327 > 33 62 Ba 0.75000000000000 0.25000000000000 0.50000000000000 137.327 > 33 63 Ba 0.25000000000000 0.75000000000000 0.50000000000000 137.327 > 33 64 Ba 0.75000000000000 0.75000000000000 0.50000000000000 137.327 > 33 ---------------------------------------------------------------------------- NAC parameters were read from "phono3py_mlp_eval_fc3_disp.yaml.xz". --------------------------- Dielectric constant ---------------------------- 6.3827161 0.0000000 0.0000000 0.0000000 6.3827161 0.0000000 0.0000000 0.0000000 6.3827161 -------------------------- Born effective charges -------------------------- 1 Te -2.5991903 0.0000000 0.0000000 0.0000000 -2.5991903 0.0000000 0.0000000 0.0000000 -2.5991903 2 Ba 2.5991903 0.0000000 0.0000000 0.0000000 2.5991903 0.0000000 0.0000000 0.0000000 2.5991903 ---------------------------------------------------------------------------- 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: 0.00000000 (xxz) 0.00000000 (xxz) 0.00000000 (xzx) 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 2026-01-07 18:41:52]------------------------- _ ___ _ __ __| | / _ \ '_ \ / _` | | __/ | | | (_| | \___|_| |_|\__,_| ---------------------------- ------ calculate LTC ------- ---------------------------- _ _____ _ __ | |__ ___ _ __ ___|___ / _ __ _ _ | '_ \| '_ \ / _ \| '_ \ / _ \ |_ \| '_ \| | | | | |_) | | | | (_) | | | | (_) |__) | |_) | |_| | | .__/|_| |_|\___/|_| |_|\___/____/| .__/ \__, | |_| |_| |___/ 3.23.0 -------------------------[time 2026-01-07 18:41:53]------------------------- Compiled with OpenMP support (max 48 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 3.484801820000000 3.484801820000000 b 3.484801820000000 0.000000000000000 3.484801820000000 c 3.484801820000000 3.484801820000000 0.000000000000000 Atomic positions (fractional): 1 Te 0.50000000000000 0.50000000000000 0.50000000000000 127.600 2 Ba 0.00000000000000 0.00000000000000 0.00000000000000 137.327 -------------------------------- supercell --------------------------------- Lattice vectors: a 13.939207280000000 0.000000000000000 0.000000000000000 b 0.000000000000000 13.939207280000000 0.000000000000000 c 0.000000000000000 0.000000000000000 13.939207280000000 Atomic positions (fractional): 1 Te 0.25000000000000 0.00000000000000 0.00000000000000 127.600 > 1 2 Te 0.75000000000000 0.00000000000000 0.00000000000000 127.600 > 1 3 Te 0.25000000000000 0.50000000000000 0.00000000000000 127.600 > 1 4 Te 0.75000000000000 0.50000000000000 0.00000000000000 127.600 > 1 5 Te 0.25000000000000 0.00000000000000 0.50000000000000 127.600 > 1 6 Te 0.75000000000000 0.00000000000000 0.50000000000000 127.600 > 1 7 Te 0.25000000000000 0.50000000000000 0.50000000000000 127.600 > 1 8 Te 0.75000000000000 0.50000000000000 0.50000000000000 127.600 > 1 9 Te 0.25000000000000 0.25000000000000 0.25000000000000 127.600 > 1 10 Te 0.75000000000000 0.25000000000000 0.25000000000000 127.600 > 1 11 Te 0.25000000000000 0.75000000000000 0.25000000000000 127.600 > 1 12 Te 0.75000000000000 0.75000000000000 0.25000000000000 127.600 > 1 13 Te 0.25000000000000 0.25000000000000 0.75000000000000 127.600 > 1 14 Te 0.75000000000000 0.25000000000000 0.75000000000000 127.600 > 1 15 Te 0.25000000000000 0.75000000000000 0.75000000000000 127.600 > 1 16 Te 0.75000000000000 0.75000000000000 0.75000000000000 127.600 > 1 17 Te 0.00000000000000 0.00000000000000 0.25000000000000 127.600 > 1 18 Te 0.50000000000000 0.00000000000000 0.25000000000000 127.600 > 1 19 Te 0.00000000000000 0.50000000000000 0.25000000000000 127.600 > 1 20 Te 0.50000000000000 0.50000000000000 0.25000000000000 127.600 > 1 21 Te 0.00000000000000 0.00000000000000 0.75000000000000 127.600 > 1 22 Te 0.50000000000000 0.00000000000000 0.75000000000000 127.600 > 1 23 Te 0.00000000000000 0.50000000000000 0.75000000000000 127.600 > 1 24 Te 0.50000000000000 0.50000000000000 0.75000000000000 127.600 > 1 25 Te 0.00000000000000 0.25000000000000 0.00000000000000 127.600 > 1 26 Te 0.50000000000000 0.25000000000000 0.00000000000000 127.600 > 1 27 Te 0.00000000000000 0.75000000000000 0.00000000000000 127.600 > 1 28 Te 0.50000000000000 0.75000000000000 0.00000000000000 127.600 > 1 29 Te 0.00000000000000 0.25000000000000 0.50000000000000 127.600 > 1 30 Te 0.50000000000000 0.25000000000000 0.50000000000000 127.600 > 1 31 Te 0.00000000000000 0.75000000000000 0.50000000000000 127.600 > 1 32 Te 0.50000000000000 0.75000000000000 0.50000000000000 127.600 > 1 33 Ba 0.00000000000000 0.00000000000000 0.00000000000000 137.327 > 33 34 Ba 0.50000000000000 0.00000000000000 0.00000000000000 137.327 > 33 35 Ba 0.00000000000000 0.50000000000000 0.00000000000000 137.327 > 33 36 Ba 0.50000000000000 0.50000000000000 0.00000000000000 137.327 > 33 37 Ba 0.00000000000000 0.00000000000000 0.50000000000000 137.327 > 33 38 Ba 0.50000000000000 0.00000000000000 0.50000000000000 137.327 > 33 39 Ba 0.00000000000000 0.50000000000000 0.50000000000000 137.327 > 33 40 Ba 0.50000000000000 0.50000000000000 0.50000000000000 137.327 > 33 41 Ba 0.00000000000000 0.25000000000000 0.25000000000000 137.327 > 33 42 Ba 0.50000000000000 0.25000000000000 0.25000000000000 137.327 > 33 43 Ba 0.00000000000000 0.75000000000000 0.25000000000000 137.327 > 33 44 Ba 0.50000000000000 0.75000000000000 0.25000000000000 137.327 > 33 45 Ba 0.00000000000000 0.25000000000000 0.75000000000000 137.327 > 33 46 Ba 0.50000000000000 0.25000000000000 0.75000000000000 137.327 > 33 47 Ba 0.00000000000000 0.75000000000000 0.75000000000000 137.327 > 33 48 Ba 0.50000000000000 0.75000000000000 0.75000000000000 137.327 > 33 49 Ba 0.25000000000000 0.00000000000000 0.25000000000000 137.327 > 33 50 Ba 0.75000000000000 0.00000000000000 0.25000000000000 137.327 > 33 51 Ba 0.25000000000000 0.50000000000000 0.25000000000000 137.327 > 33 52 Ba 0.75000000000000 0.50000000000000 0.25000000000000 137.327 > 33 53 Ba 0.25000000000000 0.00000000000000 0.75000000000000 137.327 > 33 54 Ba 0.75000000000000 0.00000000000000 0.75000000000000 137.327 > 33 55 Ba 0.25000000000000 0.50000000000000 0.75000000000000 137.327 > 33 56 Ba 0.75000000000000 0.50000000000000 0.75000000000000 137.327 > 33 57 Ba 0.25000000000000 0.25000000000000 0.00000000000000 137.327 > 33 58 Ba 0.75000000000000 0.25000000000000 0.00000000000000 137.327 > 33 59 Ba 0.25000000000000 0.75000000000000 0.00000000000000 137.327 > 33 60 Ba 0.75000000000000 0.75000000000000 0.00000000000000 137.327 > 33 61 Ba 0.25000000000000 0.25000000000000 0.50000000000000 137.327 > 33 62 Ba 0.75000000000000 0.25000000000000 0.50000000000000 137.327 > 33 63 Ba 0.25000000000000 0.75000000000000 0.50000000000000 137.327 > 33 64 Ba 0.75000000000000 0.75000000000000 0.50000000000000 137.327 > 33 ---------------------------------------------------------------------------- NAC parameters were read from "phono3py.yaml". --------------------------- Dielectric constant ---------------------------- 6.3827161 0.0000000 0.0000000 0.0000000 6.3827161 0.0000000 0.0000000 0.0000000 6.3827161 -------------------------- Born effective charges -------------------------- 1 Te -2.5991903 0.0000000 0.0000000 0.0000000 -2.5991903 0.0000000 0.0000000 0.0000000 -2.5991903 2 Ba 2.5991903 0.0000000 0.0000000 0.0000000 2.5991903 0.0000000 0.0000000 0.0000000 2.5991903 ---------------------------------------------------------------------------- fc3 was read from "fc3.hdf5". fc2 was read from "fc2.hdf5". ----------------------------- Force constants ------------------------------ Max drift of fc3: 0.00000000 (xxz) 0.00000000 (xxz) 0.00000000 (xzx) 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 ... [ 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: 0.95, Number of G-points: 307, Lambda: 0.25 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: 2.84e-04 6.24e-05 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 2.126 ( 0.000 0.000 0.000) 0.000 2.126 ( 0.000 0.000 0.000) 0.000 2.126 ( 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: 2.84e-04 6.24e-05 Number of triplets: 182 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.458 ( -12.555 12.555 12.555) 21.746 0.458 ( -12.555 12.555 12.555) 21.746 0.662 ( -18.188 18.188 18.188) 31.502 2.164 ( -2.039 2.039 2.039) 3.531 2.164 ( -2.039 2.039 2.039) 3.531 3.597 ( -0.409 0.409 0.409) 0.709 ======================= Grid point 2 (3/72) ======================= q-point: ( 0.17 0.00 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 2.84e-04 6.24e-05 Number of triplets: 189 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.895 ( -11.747 11.747 11.747) 20.346 0.895 ( -11.747 11.747 11.747) 20.346 1.296 ( -17.034 17.034 17.034) 29.505 2.261 ( -3.129 3.129 3.129) 5.419 2.261 ( -3.129 3.129 3.129) 5.419 3.614 ( -0.427 0.427 0.427) 0.739 ======================= Grid point 3 (4/72) ======================= q-point: ( 0.25 0.00 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 2.84e-04 6.24e-05 Number of triplets: 182 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.297 ( -10.638 10.638 10.638) 18.425 1.297 ( -10.638 10.638 10.638) 18.425 1.875 ( -15.155 15.155 15.155) 26.250 2.370 ( -2.702 2.702 2.702) 4.681 2.370 ( -2.702 2.702 2.702) 4.681 3.619 ( 0.246 -0.246 -0.246) 0.426 ======================= Grid point 4 (5/72) ======================= q-point: ( 0.33 0.00 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 2.84e-04 6.24e-05 Number of triplets: 189 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.653 ( -9.137 9.137 9.137) 15.826 1.653 ( -9.137 9.137 9.137) 15.826 2.374 ( -12.499 12.499 12.499) 21.648 2.438 ( -0.910 0.910 0.910) 1.577 2.438 ( -0.910 0.910 0.910) 1.577 3.588 ( 1.583 -1.583 -1.583) 2.742 ======================= Grid point 5 (6/72) ======================= q-point: ( 0.42 0.00 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 2.84e-04 6.24e-05 Number of triplets: 182 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.940 ( -6.536 6.536 6.536) 11.321 1.940 ( -6.536 6.536 6.536) 11.321 2.432 ( 1.142 -1.142 -1.142) 1.978 2.432 ( 1.142 -1.142 -1.142) 1.978 2.756 ( -8.459 8.459 8.459) 14.652 3.508 ( 2.689 -2.689 -2.689) 4.658 ======================= Grid point 6 (7/72) ======================= q-point: (-0.50 0.00 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 2.84e-04 6.24e-05 Number of triplets: 98 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.075 ( -0.000 0.000 0.000) 0.000 2.075 ( -0.000 0.000 0.000) 0.000 2.395 ( 0.000 -0.000 -0.000) 0.000 2.395 ( 0.000 -0.000 -0.000) 0.000 2.927 ( -0.000 0.000 0.000) 0.000 3.441 ( 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: 2.84e-04 6.24e-05 Number of triplets: 159 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.371 ( 0.000 -0.000 14.428) 14.428 0.371 ( 0.000 -0.000 14.428) 14.428 0.911 ( 0.000 -0.000 36.592) 36.592 2.211 ( 0.000 -0.000 6.467) 6.467 2.211 ( 0.000 -0.000 6.467) 6.467 3.550 ( -0.000 0.000 -3.559) 3.559 ======================= Grid point 15 (9/72) ======================= q-point: ( 0.17 0.08 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 2.84e-04 6.24e-05 Number of triplets: 468 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.673 ( -10.363 10.363 9.738) 17.596 0.737 ( -13.915 13.915 9.796) 21.982 1.381 ( -4.174 4.174 32.109) 32.647 2.272 ( 1.119 -1.119 7.053) 7.228 2.311 ( -1.055 1.055 7.662) 7.806 3.537 ( -2.957 2.957 -5.591) 6.983 ======================= Grid point 16 (10/72) ======================= q-point: ( 0.25 0.08 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 2.84e-04 6.24e-05 Number of triplets: 474 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.044 ( -12.353 12.353 6.084) 18.499 1.188 ( -13.972 13.972 8.729) 21.602 1.858 ( -6.702 6.702 25.220) 26.942 2.333 ( -0.217 0.217 4.620) 4.630 2.430 ( -1.166 1.166 7.136) 7.324 3.540 ( -3.303 3.303 -6.842) 8.285 ======================= Grid point 17 (11/72) ======================= q-point: ( 0.33 0.08 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 2.84e-04 6.24e-05 Number of triplets: 468 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.398 ( -12.324 12.324 3.567) 17.789 1.601 ( -11.321 11.321 9.342) 18.536 2.274 ( -6.913 6.913 11.914) 15.412 2.396 ( -1.815 1.815 6.188) 6.699 2.521 ( 0.091 -0.091 5.301) 5.303 3.523 ( -2.419 2.419 -7.787) 8.506 ======================= Grid point 18 (12/72) ======================= q-point: ( 0.42 0.08 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 2.84e-04 6.24e-05 Number of triplets: 474 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.711 ( -11.128 11.128 1.485) 15.807 1.935 ( -6.977 6.977 8.332) 12.914 2.347 ( -1.599 1.599 -4.237) 4.803 2.541 ( 2.429 -2.429 2.826) 4.448 2.678 ( -6.886 6.886 11.245) 14.875 3.467 ( -0.869 0.869 -8.013) 8.106 ======================= Grid point 19 (13/72) ======================= q-point: ( 0.50 0.08 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 2.84e-04 6.24e-05 Number of triplets: 468 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.953 ( -8.157 8.157 -0.487) 11.546 2.049 ( 0.407 -0.407 -4.730) 4.765 2.390 ( -3.292 3.292 3.971) 6.119 2.474 ( 4.558 -4.558 0.341) 6.455 2.894 ( -3.180 3.180 2.149) 4.984 3.395 ( -1.019 1.019 -5.804) 5.980 ======================= Grid point 20 (14/72) ======================= q-point: (-0.42 0.08 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 2.84e-04 6.24e-05 Number of triplets: 474 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.874 ( 3.493 -3.493 -13.824) 14.681 2.050 ( 0.177 -0.177 -1.937) 1.953 2.367 ( 2.093 -2.093 -2.080) 3.618 2.526 ( -0.482 0.482 8.393) 8.420 2.838 ( 5.271 -5.271 -6.209) 9.701 3.416 ( -4.494 4.494 -2.702) 6.906 ======================= Grid point 21 (15/72) ======================= q-point: (-0.33 0.08 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 2.84e-04 6.24e-05 Number of triplets: 468 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.584 ( 5.006 -5.006 -17.133) 18.538 1.888 ( 9.687 -9.687 -2.489) 13.924 2.339 ( -1.649 1.649 -4.152) 4.762 2.539 ( 10.481 -10.481 -6.145) 16.046 2.596 ( 4.106 -4.106 5.836) 8.232 3.496 ( -4.757 4.757 -3.652) 7.654 ======================= Grid point 22 (16/72) ======================= q-point: (-0.25 0.08 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 2.84e-04 6.24e-05 Number of triplets: 474 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.236 ( 6.419 -6.419 -17.813) 19.992 1.579 ( 13.086 -13.086 -2.681) 18.699 2.130 ( 15.590 -15.590 -7.016) 23.138 2.310 ( -0.143 0.143 -4.583) 4.588 2.553 ( 6.290 -6.290 5.695) 10.562 3.547 ( -3.460 3.460 -4.150) 6.417 ======================= Grid point 23 (17/72) ======================= q-point: (-0.17 0.08 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 2.84e-04 6.24e-05 Number of triplets: 468 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.861 ( 8.282 -8.282 -14.742) 18.828 1.212 ( 15.005 -15.005 -2.111) 21.324 1.642 ( 19.245 -19.245 -4.530) 27.591 2.245 ( 1.463 -1.463 -3.112) 3.737 2.440 ( 7.363 -7.363 3.339) 10.935 3.568 ( -1.944 1.944 -2.887) 3.987 ======================= Grid point 24 (18/72) ======================= q-point: (-0.08 0.08 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 2.84e-04 6.24e-05 Number of triplets: 279 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.528 ( 10.417 -10.417 0.000) 14.732 0.820 ( 16.409 -16.409 0.000) 23.206 1.116 ( 21.987 -21.987 0.000) 31.094 2.182 ( 1.910 -1.910 0.000) 2.701 2.294 ( 6.342 -6.342 0.000) 8.969 3.580 ( -0.708 0.708 0.000) 1.001 ======================= Grid point 27 (19/72) ======================= q-point: ( 0.17 0.17 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 2.84e-04 6.24e-05 Number of triplets: 163 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.668 ( 0.000 -0.000 10.057) 10.057 0.668 ( 0.000 -0.000 10.057) 10.057 1.718 ( 0.000 -0.000 30.359) 30.359 2.391 ( 0.000 -0.000 7.549) 7.549 2.391 ( 0.000 -0.000 7.549) 7.549 3.397 ( -0.000 0.000 -9.808) 9.808 ======================= Grid point 28 (20/72) ======================= q-point: ( 0.25 0.17 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 2.84e-04 6.24e-05 Number of triplets: 468 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.872 ( -7.793 7.793 6.393) 12.741 0.939 ( -12.393 12.393 6.655) 18.747 2.076 ( -1.627 1.627 25.286) 25.390 2.435 ( 2.506 -2.506 5.627) 6.650 2.485 ( -0.870 0.870 6.081) 6.204 3.318 ( -4.590 4.590 -12.919) 14.458 ======================= Grid point 29 (21/72) ======================= q-point: ( 0.33 0.17 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 2.84e-04 6.24e-05 Number of triplets: 476 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.158 ( -10.908 10.908 3.205) 15.755 1.353 ( -15.466 15.466 5.160) 22.473 2.330 ( 1.109 -1.109 7.386) 7.550 2.475 ( -1.283 1.283 12.049) 12.185 2.567 ( -0.800 0.800 3.884) 4.045 3.292 ( -6.029 6.029 -13.359) 15.848 ======================= Grid point 30 (22/72) ======================= q-point: ( 0.42 0.17 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 2.84e-04 6.24e-05 Number of triplets: 468 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.455 ( -11.477 11.477 1.088) 16.267 1.772 ( -13.616 13.616 5.200) 19.945 2.273 ( 1.217 -1.217 -6.239) 6.472 2.605 ( 0.608 -0.608 1.589) 1.807 2.706 ( -3.067 3.067 12.112) 12.866 3.277 ( -5.011 5.011 -11.508) 13.515 ======================= Grid point 31 (23/72) ======================= q-point: ( 0.50 0.17 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 2.84e-04 6.24e-05 Number of triplets: 476 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.722 ( -10.317 10.317 -0.462) 14.598 1.986 ( -0.173 0.173 -6.778) 6.782 2.278 ( -9.015 9.015 1.001) 12.789 2.569 ( 3.038 -3.038 -0.287) 4.306 2.868 ( -1.763 1.763 4.254) 4.931 3.256 ( -3.342 3.342 -8.153) 9.424 ======================= Grid point 32 (24/72) ======================= q-point: (-0.42 0.17 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 2.84e-04 6.24e-05 Number of triplets: 468 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.786 ( 3.480 -3.480 -14.720) 15.521 1.924 ( -7.258 7.258 -1.658) 10.398 2.456 ( 5.317 -5.317 -1.471) 7.662 2.554 ( -6.888 6.888 7.823) 12.494 2.869 ( 2.537 -2.537 -2.650) 4.460 3.256 ( -3.833 3.833 -5.984) 8.075 ======================= Grid point 33 (25/72) ======================= q-point: (-0.33 0.17 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 2.84e-04 6.24e-05 Number of triplets: 476 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.506 ( 4.776 -4.776 -14.851) 16.315 1.998 ( 0.372 -0.372 -2.001) 2.069 2.312 ( 3.663 -3.663 -2.118) 5.596 2.693 ( 6.426 -6.426 -4.504) 10.143 2.754 ( 1.405 -1.405 9.985) 10.181 3.293 ( -6.021 6.021 -7.457) 11.319 ======================= Grid point 34 (26/72) ======================= q-point: (-0.25 0.17 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 2.84e-04 6.24e-05 Number of triplets: 468 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.218 ( 6.414 -6.414 -10.309) 13.731 1.839 ( 10.017 -10.017 -1.231) 14.219 2.260 ( -0.430 0.430 -1.961) 2.053 2.411 ( 12.372 -12.372 -2.895) 17.735 2.773 ( 5.694 -5.694 6.016) 10.051 3.370 ( -6.522 6.522 -5.001) 10.492 ======================= Grid point 35 (27/72) ======================= q-point: (-0.17 0.17 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 2.84e-04 6.24e-05 Number of triplets: 280 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.975 ( 8.132 -8.132 0.000) 11.501 1.544 ( 13.492 -13.492 0.000) 19.080 2.047 ( 16.406 -16.406 0.000) 23.202 2.250 ( 0.413 -0.413 0.000) 0.584 2.645 ( 7.462 -7.462 0.000) 10.553 3.473 ( -4.324 4.324 0.000) 6.115 ======================= Grid point 40 (28/72) ======================= q-point: ( 0.25 0.25 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 2.84e-04 6.24e-05 Number of triplets: 159 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.842 ( 0.000 -0.000 4.399) 4.399 0.842 ( 0.000 -0.000 4.399) 4.399 2.346 ( 0.000 -0.000 21.913) 21.913 2.535 ( 0.000 -0.000 4.053) 4.053 2.535 ( 0.000 -0.000 4.053) 4.053 3.061 ( -0.000 0.000 -18.459) 18.459 ======================= Grid point 41 (29/72) ======================= q-point: ( 0.33 0.25 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 2.84e-04 6.24e-05 Number of triplets: 468 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.968 ( -7.060 7.060 1.642) 10.119 1.045 ( -12.590 12.590 2.193) 17.939 2.459 ( 5.783 -5.783 -1.038) 8.244 2.580 ( -0.802 0.802 1.829) 2.152 2.607 ( -1.173 1.173 14.750) 14.843 2.938 ( -7.784 7.784 -16.969) 20.227 ======================= Grid point 42 (30/72) ======================= q-point: ( 0.42 0.25 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 2.84e-04 6.24e-05 Number of triplets: 474 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.194 ( -10.631 10.631 -0.023) 15.035 1.437 ( -17.055 17.055 1.988) 24.202 2.243 ( 4.443 -4.443 -11.822) 13.388 2.611 ( -0.695 0.695 0.015) 0.984 2.786 ( -1.618 1.618 8.212) 8.525 2.984 ( -7.833 7.833 -8.585) 14.015 ======================= Grid point 43 (31/72) ======================= q-point: ( 0.50 0.25 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 2.84e-04 6.24e-05 Number of triplets: 468 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.456 ( -11.252 11.252 -0.733) 15.930 1.836 ( -9.945 9.945 -1.870) 14.188 2.031 ( -4.261 4.261 -11.020) 12.560 2.606 ( 0.754 -0.754 -1.054) 1.499 2.878 ( -1.792 1.792 0.741) 2.640 3.074 ( -4.737 4.737 -2.769) 7.249 ======================= Grid point 44 (32/72) ======================= q-point: (-0.42 0.25 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 2.84e-04 6.24e-05 Number of triplets: 474 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.691 ( 3.001 -3.001 -13.939) 14.571 1.700 ( -9.827 9.827 -1.029) 13.936 2.350 ( -15.057 15.057 3.085) 21.516 2.545 ( 3.236 -3.236 -1.314) 4.761 2.895 ( 0.206 -0.206 -0.843) 0.892 3.123 ( -2.091 2.091 -3.162) 4.330 ======================= Grid point 46 (33/72) ======================= q-point: (-0.33 0.25 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 2.84e-04 6.24e-05 Number of triplets: 468 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.467 ( 3.987 -3.987 -8.967) 10.592 1.889 ( -6.666 6.666 -0.899) 9.470 2.423 ( 5.624 -5.624 -0.913) 8.006 2.684 ( -7.152 7.152 1.579) 10.237 2.877 ( 0.407 -0.407 4.721) 4.756 3.095 ( -0.936 0.936 -7.055) 7.178 ======================= Grid point 47 (34/72) ======================= q-point: (-0.25 0.25 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 2.84e-04 6.24e-05 Number of triplets: 279 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.299 ( 5.372 -5.372 0.000) 7.597 1.971 ( 0.473 -0.473 0.000) 0.669 2.284 ( 4.249 -4.249 0.000) 6.010 2.635 ( 7.376 -7.376 0.000) 10.432 2.946 ( 4.743 -4.743 0.000) 6.708 3.133 ( -9.743 9.743 0.000) 13.778 ======================= Grid point 54 (35/72) ======================= q-point: ( 0.33 0.33 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 2.84e-04 6.24e-05 Number of triplets: 163 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.884 ( -0.000 0.000 -0.509) 0.509 0.884 ( -0.000 0.000 -0.509) 0.509 2.525 ( -0.000 0.000 -25.563) 25.563 2.580 ( -0.000 0.000 -0.040) 0.040 2.580 ( -0.000 0.000 -0.040) 0.040 2.766 ( 0.000 -0.000 13.324) 13.324 ======================= Grid point 55 (36/72) ======================= q-point: ( 0.42 0.33 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 2.84e-04 6.24e-05 Number of triplets: 468 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.963 ( -7.358 7.358 -1.559) 10.522 1.056 ( -13.986 13.986 -0.873) 19.799 2.154 ( 3.873 -3.873 -21.765) 22.443 2.583 ( -0.839 0.839 -1.157) 1.657 2.658 ( -5.930 5.930 -4.827) 9.677 2.916 ( -1.272 1.272 8.893) 9.073 ======================= Grid point 56 (37/72) ======================= q-point: ( 0.50 0.33 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 2.84e-04 6.24e-05 Number of triplets: 476 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.174 ( -11.058 11.058 -1.245) 15.688 1.461 ( -18.687 18.687 0.378) 26.430 1.842 ( 1.844 -1.844 -18.115) 18.302 2.589 ( -0.753 0.753 -1.364) 1.731 2.743 ( -5.644 5.644 -4.093) 8.970 3.031 ( -1.452 1.452 4.610) 5.047 ======================= Grid point 57 (38/72) ======================= q-point: ( 0.58 0.33 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 2.84e-04 6.24e-05 Number of triplets: 468 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.436 ( -11.342 11.342 -0.612) 16.052 1.606 ( 1.855 -1.855 -9.442) 9.800 1.951 ( -19.159 19.159 0.136) 27.095 2.578 ( 0.727 -0.727 -0.857) 1.338 2.824 ( -4.048 4.048 -2.024) 6.072 3.090 ( -0.513 0.513 1.150) 1.360 ======================= Grid point 58 (39/72) ======================= q-point: (-0.33 0.33 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 2.84e-04 6.24e-05 Number of triplets: 280 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.492 ( 2.792 -2.792 0.000) 3.948 1.686 ( -9.671 9.671 0.000) 13.676 2.389 ( -16.563 16.563 0.000) 23.423 2.526 ( 3.260 -3.260 0.000) 4.610 2.881 ( -1.527 1.527 0.000) 2.160 3.085 ( 1.171 -1.171 0.000) 1.656 ======================= Grid point 67 (40/72) ======================= q-point: ( 0.42 0.42 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 2.84e-04 6.24e-05 Number of triplets: 159 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.843 ( -0.000 0.000 -2.269) 2.269 0.843 ( -0.000 0.000 -2.269) 2.269 1.914 ( -0.000 0.000 -22.927) 22.927 2.555 ( -0.000 0.000 -1.469) 1.469 2.555 ( -0.000 0.000 -1.469) 1.469 2.994 ( 0.000 -0.000 6.026) 6.026 ======================= Grid point 68 (41/72) ======================= q-point: ( 0.50 0.42 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 2.84e-04 6.24e-05 Number of triplets: 468 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.922 ( -7.963 7.963 -1.248) 11.331 1.029 ( -15.525 15.525 -0.837) 21.971 1.678 ( 0.744 -0.744 -13.273) 13.314 2.552 ( -0.894 0.894 -0.947) 1.580 2.589 ( -3.891 3.891 -1.405) 5.679 3.055 ( -0.609 0.609 2.795) 2.924 ======================= Grid point 69 (42/72) ======================= q-point: (-0.42 -0.58 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 2.84e-04 6.24e-05 Number of triplets: 279 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.156 ( -11.373 11.373 0.000) 16.084 1.470 ( -20.200 20.200 0.000) 28.568 1.578 ( 0.989 -0.989 0.000) 1.399 2.569 ( -0.800 0.800 0.000) 1.131 2.694 ( -5.290 5.290 0.000) 7.482 3.087 ( -0.656 0.656 0.000) 0.928 ======================= Grid point 83 (43/72) ======================= q-point: (-0.50 -0.50 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 2.84e-04 6.24e-05 Number of triplets: 100 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.810 ( 0.000 -0.000 0.000) 0.000 0.810 ( 0.000 -0.000 0.000) 0.000 1.600 ( 0.000 -0.000 0.000) 0.000 2.534 ( 0.000 -0.000 0.000) 0.000 2.534 ( 0.000 -0.000 0.000) 0.000 3.064 ( 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: 2.84e-04 6.24e-05 Number of triplets: 468 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.774 ( 0.000 7.705 9.093) 11.918 1.060 ( 0.000 24.253 7.348) 25.342 1.783 ( 0.000 5.848 27.881) 28.488 2.297 ( 0.000 -4.572 6.100) 7.623 2.471 ( 0.000 6.172 7.489) 9.704 3.474 ( -0.000 3.562 -8.269) 9.003 ======================= Grid point 181 (45/72) ======================= q-point: ( 0.33 0.17 0.08) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 2.84e-04 6.24e-05 Number of triplets: 864 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.041 ( -11.923 7.791 6.150) 15.514 1.442 ( -2.938 22.209 6.388) 23.295 2.159 ( -2.398 5.650 18.654) 19.638 2.326 ( -2.310 -3.232 5.795) 7.026 2.609 ( 4.209 7.162 5.918) 10.200 3.423 ( -4.065 2.026 -10.091) 11.067 ======================= Grid point 182 (46/72) ======================= q-point: ( 0.42 0.17 0.08) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 2.84e-04 6.24e-05 Number of triplets: 864 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.360 ( -15.702 7.233 3.721) 17.684 1.797 ( -4.155 16.410 6.128) 18.003 2.276 ( -3.224 -1.475 -2.199) 4.171 2.540 ( -3.921 4.874 15.228) 16.463 2.671 ( 7.105 5.270 2.913) 9.313 3.375 ( -6.128 0.039 -10.339) 12.019 ======================= Grid point 183 (47/72) ======================= q-point: ( 0.50 0.17 0.08) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 2.84e-04 6.24e-05 Number of triplets: 864 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.664 ( -15.102 6.725 1.784) 16.628 2.012 ( -2.675 1.866 -0.560) 3.310 2.299 ( -3.973 5.962 -0.561) 7.187 2.626 ( 8.056 0.420 -0.713) 8.099 2.789 ( -4.467 3.701 7.795) 9.717 3.323 ( -5.342 -1.021 -8.504) 10.094 ======================= Grid point 184 (48/72) ======================= q-point: (-0.42 0.17 0.08) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 2.84e-04 6.24e-05 Number of triplets: 438 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.907 ( -5.569 0.000 -5.569) 7.876 1.912 ( -5.637 -0.000 -5.637) 7.972 2.474 ( 1.168 0.000 1.168) 1.652 2.480 ( 1.583 -0.000 1.583) 2.239 2.892 ( -0.529 0.000 -0.529) 0.748 3.292 ( -5.379 -0.000 -5.379) 7.607 ======================= Grid point 194 (49/72) ======================= q-point: ( 0.33 0.25 0.08) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 2.84e-04 6.24e-05 Number of triplets: 474 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.938 ( 0.000 7.177 4.447) 8.443 1.197 ( 0.000 23.685 3.965) 24.015 2.329 ( 0.000 -3.556 12.101) 12.612 2.444 ( 0.000 -1.833 10.269) 10.432 2.615 ( 0.000 6.218 4.144) 7.472 3.185 ( -0.000 6.620 -15.525) 16.877 ======================= Grid point 195 (50/72) ======================= q-point: ( 0.42 0.25 0.08) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 2.84e-04 6.24e-05 Number of triplets: 864 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.142 ( -10.576 8.227 2.241) 13.585 1.552 ( -4.270 23.437 2.956) 24.006 2.272 ( -0.777 -6.967 -3.902) 8.023 2.650 ( -1.181 2.426 14.216) 14.470 2.699 ( 5.369 6.849 1.308) 8.800 3.116 ( -6.595 5.050 -13.970) 16.253 ======================= Grid point 196 (51/72) ======================= q-point: ( 0.50 0.25 0.08) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 2.84e-04 6.24e-05 Number of triplets: 864 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.412 ( -14.224 8.213 0.762) 16.443 1.888 ( -5.527 13.347 0.955) 14.477 2.149 ( -2.346 0.862 -8.331) 8.698 2.676 ( 6.284 2.512 -2.386) 7.176 2.824 ( -1.495 1.576 7.654) 7.957 3.123 ( -7.628 3.327 -8.409) 11.831 ======================= Grid point 197 (52/72) ======================= q-point: ( 0.58 0.25 0.08) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 2.84e-04 6.24e-05 Number of triplets: 864 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.678 ( -13.182 7.739 -0.323) 15.289 1.831 ( 0.489 -4.980 -12.952) 13.885 2.339 ( -9.206 13.841 2.887) 16.872 2.563 ( 4.170 -4.516 -3.737) 7.194 2.899 ( 0.271 0.256 1.728) 1.768 3.152 ( -5.033 1.623 -5.044) 7.308 ======================= Grid point 198 (53/72) ======================= q-point: (-0.33 0.25 0.08) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 2.84e-04 6.24e-05 Number of triplets: 864 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.584 ( 1.798 -5.959 -13.943) 15.270 1.888 ( -8.882 6.057 -1.170) 10.814 2.385 ( 2.217 -10.645 -3.362) 11.381 2.634 ( -8.307 7.114 5.837) 12.397 2.867 ( 4.801 -1.847 0.092) 5.145 3.152 ( -4.777 0.321 -6.628) 8.176 ======================= Grid point 199 (54/72) ======================= q-point: (-0.25 0.25 0.08) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 2.84e-04 6.24e-05 Number of triplets: 864 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.332 ( 3.088 -7.131 -9.431) 12.220 1.956 ( 0.245 -4.943 -1.438) 5.153 2.224 ( -2.253 -6.592 -1.814) 7.199 2.707 ( 9.597 -2.017 -1.714) 9.956 2.847 ( 0.106 -4.324 9.138) 10.110 3.147 ( -10.046 2.050 -8.362) 13.231 ======================= Grid point 200 (55/72) ======================= q-point: (-0.17 0.25 0.08) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 2.84e-04 6.24e-05 Number of triplets: 468 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.133 ( 4.759 -8.172 0.000) 9.457 1.745 ( 5.004 -18.863 0.000) 19.516 2.233 ( -1.226 1.805 -0.000) 2.182 2.492 ( 16.553 -4.196 -0.000) 17.077 2.792 ( 4.397 -7.657 0.000) 8.830 3.265 ( -12.547 0.861 0.000) 12.577 ======================= Grid point 207 (56/72) ======================= q-point: ( 0.42 0.33 0.08) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 2.84e-04 6.24e-05 Number of triplets: 468 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.989 ( 0.000 7.790 0.075) 7.790 1.250 ( 0.000 24.477 0.635) 24.485 2.292 ( -0.000 -9.635 -11.128) 14.719 2.664 ( 0.000 6.497 0.148) 6.498 2.749 ( 0.000 3.005 0.002) 3.005 2.839 ( 0.000 6.898 -1.137) 6.991 ======================= Grid point 208 (57/72) ======================= q-point: ( 0.50 0.33 0.08) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 2.84e-04 6.24e-05 Number of triplets: 864 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.157 ( -10.313 9.231 -0.557) 13.852 1.592 ( -5.570 24.188 0.622) 24.829 2.029 ( 0.460 -4.964 -15.925) 16.687 2.662 ( 4.309 3.692 -4.099) 7.000 2.799 ( -4.947 5.376 -3.496) 8.099 2.968 ( -2.788 2.562 5.150) 6.392 ======================= Grid point 209 (58/72) ======================= q-point: ( 0.58 0.33 0.08) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 2.84e-04 6.24e-05 Number of triplets: 864 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.410 ( -13.577 9.081 -0.565) 16.344 1.730 ( 0.406 -3.260 -13.025) 13.433 2.023 ( -9.951 20.352 -0.763) 22.667 2.592 ( 1.469 -2.107 -3.491) 4.334 2.873 ( -1.880 4.807 -1.793) 5.464 3.061 ( -2.556 0.662 1.549) 3.061 ======================= Grid point 210 (59/72) ======================= q-point: (-0.33 0.33 0.08) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 2.84e-04 6.24e-05 Number of triplets: 864 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.527 ( 1.269 -4.838 -8.970) 10.271 1.665 ( -12.188 8.125 -0.461) 14.655 2.394 ( -12.630 14.799 1.218) 19.494 2.491 ( 0.314 -6.797 -1.647) 7.001 2.911 ( 1.243 2.724 0.011) 2.994 3.076 ( -1.179 -1.913 -1.656) 2.791 ======================= Grid point 211 (60/72) ======================= q-point: (-0.25 0.33 0.08) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 2.84e-04 6.24e-05 Number of triplets: 468 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.386 ( 2.058 -6.168 0.000) 6.503 1.872 ( -8.162 5.936 0.000) 10.092 2.342 ( 0.722 -12.195 0.000) 12.217 2.702 ( -7.725 7.949 -0.000) 11.084 2.928 ( -0.999 2.500 -0.000) 2.692 3.012 ( 0.952 -5.086 0.000) 5.174 ======================= Grid point 220 (61/72) ======================= q-point: ( 0.50 0.42 0.08) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 2.84e-04 6.24e-05 Number of triplets: 474 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.963 ( 0.000 8.912 -1.597) 9.054 1.244 ( 0.000 26.297 -0.708) 26.306 1.868 ( -0.000 -3.300 -19.616) 19.892 2.599 ( -0.000 2.608 -3.932) 4.718 2.644 ( 0.000 6.831 -1.317) 6.957 3.011 ( 0.000 1.144 5.534) 5.651 ======================= Grid point 221 (62/72) ======================= q-point: ( 0.58 0.42 0.08) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 2.84e-04 6.24e-05 Number of triplets: 864 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.137 ( -10.512 10.146 -0.695) 14.626 1.590 ( -4.504 17.181 -1.155) 17.799 1.659 ( -1.994 6.903 -9.971) 12.290 2.575 ( -0.207 -0.091 -2.088) 2.100 2.739 ( -2.416 7.880 -1.247) 8.335 3.071 ( -0.649 0.296 2.277) 2.386 ======================= Grid point 222 (63/72) ======================= q-point: (-0.33 0.42 0.08) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 2.84e-04 6.24e-05 Number of triplets: 468 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.401 ( -13.436 9.446 0.000) 16.424 1.530 ( 0.694 -3.315 0.000) 3.387 2.021 ( -11.688 22.151 -0.000) 25.045 2.546 ( -0.498 -3.765 0.000) 3.798 2.845 ( -1.489 6.571 -0.000) 6.738 3.086 ( -0.636 -1.239 0.000) 1.393 ======================= Grid point 235 (64/72) ======================= q-point: (-0.42 -0.50 0.08) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 2.84e-04 6.24e-05 Number of triplets: 255 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.940 ( 0.000 9.532 0.000) 9.532 1.234 ( 0.000 27.579 0.000) 27.579 1.588 ( -0.000 -1.093 0.000) 1.093 2.553 ( 0.000 1.038 0.000) 1.038 2.624 ( 0.000 6.980 0.000) 6.980 3.076 ( 0.000 0.682 0.000) 0.682 ======================= Grid point 362 (65/72) ======================= q-point: ( 0.50 0.33 0.17) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 2.84e-04 6.24e-05 Number of triplets: 476 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.201 ( 0.000 8.962 1.130) 9.033 1.816 ( 0.000 18.155 0.991) 18.182 2.122 ( -0.000 -2.427 -8.593) 8.929 2.781 ( 0.000 -0.096 3.087) 3.088 2.849 ( 0.000 8.051 0.565) 8.070 2.956 ( -0.000 1.589 -7.318) 7.488 ======================= Grid point 363 (66/72) ======================= q-point: ( 0.58 0.33 0.17) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 2.84e-04 6.24e-05 Number of triplets: 864 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.372 ( -9.142 8.061 0.456) 12.197 1.827 ( -0.391 -4.922 -11.015) 12.071 2.182 ( -3.382 16.740 -0.878) 17.101 2.656 ( 2.838 -5.274 -9.213) 10.988 2.915 ( 1.891 3.249 2.984) 4.800 3.018 ( -5.608 1.979 -0.557) 5.973 ======================= Grid point 364 (67/72) ======================= q-point: (-0.33 0.33 0.17) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 2.84e-04 6.24e-05 Number of triplets: 440 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.600 ( -6.605 0.000 -6.604) 9.340 1.605 ( -6.522 -0.000 -6.522) 9.223 2.409 ( -2.892 0.000 -2.892) 4.089 2.447 ( -2.663 -0.000 -2.663) 3.766 2.942 ( 1.931 -0.000 1.931) 2.731 3.063 ( -3.090 0.000 -3.090) 4.370 ======================= Grid point 376 (68/72) ======================= q-point: ( 0.58 0.42 0.17) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 2.84e-04 6.24e-05 Number of triplets: 468 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.203 ( 0.000 10.007 -0.551) 10.022 1.729 ( -0.000 -1.003 -10.985) 11.031 1.909 ( -0.000 19.716 -3.891) 20.096 2.616 ( 0.000 -2.333 -6.794) 7.183 2.838 ( -0.000 8.453 -0.996) 8.511 3.027 ( -0.000 -0.342 4.099) 4.113 ======================= Grid point 377 (69/72) ======================= q-point: ( 0.67 0.42 0.17) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 2.84e-04 6.24e-05 Number of triplets: 864 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.371 ( -9.108 8.754 -0.210) 12.635 1.540 ( 0.124 -5.377 -8.992) 10.478 2.173 ( -4.782 18.681 -0.130) 19.284 2.492 ( -0.073 -7.757 -3.555) 8.533 2.924 ( 0.076 6.713 -0.523) 6.734 3.046 ( -0.916 -2.731 1.071) 3.074 ======================= Grid point 378 (70/72) ======================= q-point: (-0.25 0.42 0.17) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 2.84e-04 6.24e-05 Number of triplets: 474 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.409 ( 0.206 -6.919 0.000) 6.922 1.601 ( -12.864 7.149 0.000) 14.717 2.340 ( -0.540 -12.553 0.000) 12.564 2.448 ( -8.566 11.473 -0.000) 14.318 2.976 ( 1.877 3.983 -0.000) 4.403 3.009 ( -0.734 -5.339 0.000) 5.390 ======================= Grid point 389 (71/72) ======================= q-point: (-0.33 -0.50 0.17) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 2.84e-04 6.24e-05 Number of triplets: 262 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.193 ( 0.000 10.518 0.000) 10.518 1.537 ( -0.000 -3.516 0.000) 3.516 1.882 ( 0.000 24.245 0.000) 24.245 2.537 ( -0.000 -3.537 0.000) 3.537 2.823 ( 0.000 8.624 0.000) 8.624 3.075 ( -0.000 -1.246 0.000) 1.246 ======================= Grid point 543 (72/72) ======================= q-point: (-0.25 -0.50 0.25) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 2.84e-04 6.24e-05 Number of triplets: 131 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.409 ( -0.000 -7.244 0.000) 7.244 1.409 ( 0.000 7.244 0.000) 7.244 2.322 ( -0.000 -0.000 0.000) 0.000 2.356 ( 0.000 0.000 0.000) 0.000 2.997 ( -0.000 -5.433 0.000) 5.433 2.997 ( 0.000 5.433 0.000) 5.433 =================== 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 10.0 265.961 265.961 265.961 -0.000 -0.000 0.000 3/10368 20.0 99.870 99.870 99.870 -0.000 -0.000 0.000 3/10368 30.0 59.342 59.342 59.342 -0.000 -0.000 0.000 3/10368 40.0 42.818 42.818 42.818 -0.000 -0.000 0.000 3/10368 50.0 33.990 33.990 33.990 -0.000 -0.000 0.000 3/10368 60.0 28.406 28.406 28.406 -0.000 -0.000 0.000 3/10368 70.0 24.498 24.498 24.498 -0.000 -0.000 0.000 3/10368 80.0 21.582 21.582 21.582 -0.000 -0.000 0.000 3/10368 90.0 19.310 19.310 19.310 -0.000 -0.000 0.000 3/10368 100.0 17.484 17.484 17.484 -0.000 -0.000 0.000 3/10368 110.0 15.981 15.981 15.981 -0.000 -0.000 0.000 3/10368 120.0 14.720 14.720 14.720 -0.000 -0.000 0.000 3/10368 130.0 13.646 13.646 13.646 -0.000 -0.000 0.000 3/10368 140.0 12.721 12.721 12.721 -0.000 -0.000 0.000 3/10368 150.0 11.914 11.914 11.914 -0.000 -0.000 0.000 3/10368 160.0 11.204 11.204 11.204 -0.000 -0.000 0.000 3/10368 170.0 10.575 10.575 10.575 -0.000 -0.000 0.000 3/10368 180.0 10.013 10.013 10.013 -0.000 -0.000 0.000 3/10368 190.0 9.508 9.508 9.508 -0.000 -0.000 0.000 3/10368 200.0 9.052 9.052 9.052 -0.000 -0.000 0.000 3/10368 210.0 8.638 8.638 8.638 -0.000 -0.000 0.000 3/10368 220.0 8.260 8.260 8.260 -0.000 -0.000 0.000 3/10368 230.0 7.914 7.914 7.914 -0.000 -0.000 0.000 3/10368 240.0 7.596 7.596 7.596 -0.000 -0.000 0.000 3/10368 250.0 7.302 7.302 7.302 -0.000 -0.000 0.000 3/10368 260.0 7.031 7.031 7.031 -0.000 -0.000 0.000 3/10368 270.0 6.779 6.779 6.779 -0.000 -0.000 0.000 3/10368 280.0 6.544 6.544 6.544 -0.000 -0.000 0.000 3/10368 290.0 6.326 6.326 6.326 -0.000 -0.000 0.000 3/10368 300.0 6.121 6.121 6.121 -0.000 -0.000 0.000 3/10368 310.0 5.929 5.929 5.929 -0.000 -0.000 0.000 3/10368 320.0 5.749 5.749 5.749 -0.000 -0.000 0.000 3/10368 330.0 5.580 5.580 5.580 -0.000 -0.000 0.000 3/10368 340.0 5.420 5.420 5.420 -0.000 -0.000 0.000 3/10368 350.0 5.269 5.269 5.269 -0.000 -0.000 0.000 3/10368 360.0 5.126 5.126 5.126 -0.000 -0.000 0.000 3/10368 370.0 4.991 4.991 4.991 -0.000 -0.000 0.000 3/10368 380.0 4.863 4.863 4.863 -0.000 -0.000 0.000 3/10368 390.0 4.741 4.741 4.741 -0.000 -0.000 0.000 3/10368 400.0 4.626 4.626 4.626 -0.000 -0.000 0.000 3/10368 410.0 4.515 4.515 4.515 -0.000 -0.000 0.000 3/10368 420.0 4.410 4.410 4.410 -0.000 -0.000 0.000 3/10368 430.0 4.310 4.310 4.310 -0.000 -0.000 0.000 3/10368 440.0 4.214 4.214 4.214 -0.000 -0.000 0.000 3/10368 450.0 4.122 4.122 4.122 -0.000 -0.000 0.000 3/10368 460.0 4.035 4.035 4.035 -0.000 -0.000 0.000 3/10368 470.0 3.950 3.950 3.950 -0.000 -0.000 0.000 3/10368 480.0 3.870 3.870 3.870 -0.000 -0.000 0.000 3/10368 490.0 3.792 3.792 3.792 -0.000 -0.000 0.000 3/10368 500.0 3.718 3.718 3.718 -0.000 -0.000 0.000 3/10368 510.0 3.646 3.646 3.646 -0.000 -0.000 0.000 3/10368 520.0 3.578 3.578 3.578 -0.000 -0.000 0.000 3/10368 530.0 3.511 3.511 3.511 -0.000 -0.000 0.000 3/10368 540.0 3.447 3.447 3.447 -0.000 -0.000 0.000 3/10368 550.0 3.386 3.386 3.386 -0.000 -0.000 0.000 3/10368 560.0 3.326 3.326 3.326 -0.000 -0.000 0.000 3/10368 570.0 3.269 3.269 3.269 -0.000 -0.000 0.000 3/10368 580.0 3.214 3.214 3.214 -0.000 -0.000 0.000 3/10368 590.0 3.160 3.160 3.160 -0.000 -0.000 0.000 3/10368 600.0 3.108 3.108 3.108 -0.000 -0.000 0.000 3/10368 610.0 3.058 3.058 3.058 -0.000 -0.000 0.000 3/10368 620.0 3.009 3.009 3.009 -0.000 -0.000 0.000 3/10368 630.0 2.962 2.962 2.962 -0.000 -0.000 0.000 3/10368 640.0 2.917 2.917 2.917 -0.000 -0.000 0.000 3/10368 650.0 2.873 2.873 2.873 -0.000 -0.000 0.000 3/10368 660.0 2.830 2.830 2.830 -0.000 -0.000 0.000 3/10368 670.0 2.788 2.788 2.788 -0.000 -0.000 0.000 3/10368 680.0 2.748 2.748 2.748 -0.000 -0.000 0.000 3/10368 690.0 2.708 2.708 2.708 -0.000 -0.000 0.000 3/10368 700.0 2.670 2.670 2.670 -0.000 -0.000 0.000 3/10368 710.0 2.633 2.633 2.633 -0.000 -0.000 0.000 3/10368 720.0 2.597 2.597 2.597 -0.000 -0.000 0.000 3/10368 730.0 2.562 2.562 2.562 -0.000 -0.000 0.000 3/10368 740.0 2.528 2.528 2.528 -0.000 -0.000 0.000 3/10368 750.0 2.495 2.495 2.495 -0.000 -0.000 0.000 3/10368 760.0 2.462 2.462 2.462 -0.000 -0.000 0.000 3/10368 770.0 2.431 2.431 2.431 -0.000 -0.000 0.000 3/10368 780.0 2.400 2.400 2.400 -0.000 -0.000 0.000 3/10368 790.0 2.370 2.370 2.370 -0.000 -0.000 0.000 3/10368 800.0 2.341 2.341 2.341 -0.000 -0.000 0.000 3/10368 810.0 2.312 2.312 2.312 -0.000 -0.000 0.000 3/10368 820.0 2.284 2.284 2.284 -0.000 -0.000 0.000 3/10368 830.0 2.257 2.257 2.257 -0.000 -0.000 0.000 3/10368 840.0 2.230 2.230 2.230 -0.000 -0.000 0.000 3/10368 850.0 2.204 2.204 2.204 -0.000 -0.000 0.000 3/10368 860.0 2.179 2.179 2.179 -0.000 -0.000 0.000 3/10368 870.0 2.154 2.154 2.154 -0.000 -0.000 0.000 3/10368 880.0 2.130 2.130 2.130 -0.000 -0.000 0.000 3/10368 890.0 2.106 2.106 2.106 -0.000 -0.000 0.000 3/10368 900.0 2.083 2.083 2.083 -0.000 -0.000 0.000 3/10368 910.0 2.061 2.061 2.061 -0.000 -0.000 0.000 3/10368 920.0 2.039 2.039 2.039 -0.000 -0.000 0.000 3/10368 930.0 2.017 2.017 2.017 -0.000 -0.000 0.000 3/10368 940.0 1.996 1.996 1.996 -0.000 -0.000 0.000 3/10368 950.0 1.975 1.975 1.975 -0.000 -0.000 0.000 3/10368 960.0 1.954 1.954 1.954 -0.000 -0.000 0.000 3/10368 970.0 1.935 1.935 1.935 -0.000 -0.000 0.000 3/10368 980.0 1.915 1.915 1.915 -0.000 -0.000 0.000 3/10368 990.0 1.896 1.896 1.896 -0.000 -0.000 0.000 3/10368 1000.0 1.877 1.877 1.877 -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 2026-01-07 18:41:56]------------------------- _ ___ _ __ __| | / _ \ '_ \ / _` | | __/ | | | (_| | \___|_| |_|\__,_|