----------------------------- ------- calculate fc2 ------- ----------------------------- _ _ __ | |__ ___ _ __ ___ _ __ _ _ | '_ \| '_ \ / _ \| '_ \ / _ \ | '_ \| | | | | |_) | | | | (_) | | | | (_) || |_) | |_| | | .__/|_| |_|\___/|_| |_|\___(_) .__/ \__, | |_| |_| |___/ 2.47.1 -------------------------[time 2026-01-08 05:23:19]------------------------- Compiled with OpenMP support (max 32 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 3.290892110000000 3.290892110000000 b 3.290892110000000 0.000000000000000 3.290892110000000 c 3.290892110000000 3.290892110000000 0.000000000000000 Atomic positions (fractional): *1 Cl 0.50000000000000 0.50000000000000 0.50000000000000 35.453 *2 Rb 0.00000000000000 0.00000000000000 0.00000000000000 85.468 -------------------------------- unit cell --------------------------------- Lattice vectors: a 6.581784220000000 0.000000000000000 0.000000000000000 b 0.000000000000000 6.581784220000000 0.000000000000000 c 0.000000000000000 0.000000000000000 6.581784220000000 Atomic positions (fractional): *1 Cl 0.50000000000000 0.00000000000000 0.00000000000000 35.453 > 1 2 Cl 0.50000000000000 0.50000000000000 0.50000000000000 35.453 > 1 3 Cl 0.00000000000000 0.00000000000000 0.50000000000000 35.453 > 1 4 Cl 0.00000000000000 0.50000000000000 0.00000000000000 35.453 > 1 *5 Rb 0.00000000000000 0.00000000000000 0.00000000000000 85.468 > 2 6 Rb 0.00000000000000 0.50000000000000 0.50000000000000 85.468 > 2 7 Rb 0.50000000000000 0.00000000000000 0.50000000000000 85.468 > 2 8 Rb 0.50000000000000 0.50000000000000 0.00000000000000 85.468 > 2 -------------------------------- super cell -------------------------------- Lattice vectors: a 13.163568440000001 0.000000000000000 0.000000000000000 b 0.000000000000000 13.163568440000001 0.000000000000000 c 0.000000000000000 0.000000000000000 13.163568440000001 Atomic positions (fractional): *1 Cl 0.25000000000000 0.00000000000000 0.00000000000000 35.453 > 1 2 Cl 0.75000000000000 0.00000000000000 0.00000000000000 35.453 > 1 3 Cl 0.25000000000000 0.50000000000000 0.00000000000000 35.453 > 1 4 Cl 0.75000000000000 0.50000000000000 0.00000000000000 35.453 > 1 5 Cl 0.25000000000000 0.00000000000000 0.50000000000000 35.453 > 1 6 Cl 0.75000000000000 0.00000000000000 0.50000000000000 35.453 > 1 7 Cl 0.25000000000000 0.50000000000000 0.50000000000000 35.453 > 1 8 Cl 0.75000000000000 0.50000000000000 0.50000000000000 35.453 > 1 9 Cl 0.25000000000000 0.25000000000000 0.25000000000000 35.453 > 1 10 Cl 0.75000000000000 0.25000000000000 0.25000000000000 35.453 > 1 11 Cl 0.25000000000000 0.75000000000000 0.25000000000000 35.453 > 1 12 Cl 0.75000000000000 0.75000000000000 0.25000000000000 35.453 > 1 13 Cl 0.25000000000000 0.25000000000000 0.75000000000000 35.453 > 1 14 Cl 0.75000000000000 0.25000000000000 0.75000000000000 35.453 > 1 15 Cl 0.25000000000000 0.75000000000000 0.75000000000000 35.453 > 1 16 Cl 0.75000000000000 0.75000000000000 0.75000000000000 35.453 > 1 17 Cl 0.00000000000000 0.00000000000000 0.25000000000000 35.453 > 1 18 Cl 0.50000000000000 0.00000000000000 0.25000000000000 35.453 > 1 19 Cl 0.00000000000000 0.50000000000000 0.25000000000000 35.453 > 1 20 Cl 0.50000000000000 0.50000000000000 0.25000000000000 35.453 > 1 21 Cl 0.00000000000000 0.00000000000000 0.75000000000000 35.453 > 1 22 Cl 0.50000000000000 0.00000000000000 0.75000000000000 35.453 > 1 23 Cl 0.00000000000000 0.50000000000000 0.75000000000000 35.453 > 1 24 Cl 0.50000000000000 0.50000000000000 0.75000000000000 35.453 > 1 25 Cl 0.00000000000000 0.25000000000000 0.00000000000000 35.453 > 1 26 Cl 0.50000000000000 0.25000000000000 0.00000000000000 35.453 > 1 27 Cl 0.00000000000000 0.75000000000000 0.00000000000000 35.453 > 1 28 Cl 0.50000000000000 0.75000000000000 0.00000000000000 35.453 > 1 29 Cl 0.00000000000000 0.25000000000000 0.50000000000000 35.453 > 1 30 Cl 0.50000000000000 0.25000000000000 0.50000000000000 35.453 > 1 31 Cl 0.00000000000000 0.75000000000000 0.50000000000000 35.453 > 1 32 Cl 0.50000000000000 0.75000000000000 0.50000000000000 35.453 > 1 *33 Rb 0.00000000000000 0.00000000000000 0.00000000000000 85.468 > 2 34 Rb 0.50000000000000 0.00000000000000 0.00000000000000 85.468 > 2 35 Rb 0.00000000000000 0.50000000000000 0.00000000000000 85.468 > 2 36 Rb 0.50000000000000 0.50000000000000 0.00000000000000 85.468 > 2 37 Rb 0.00000000000000 0.00000000000000 0.50000000000000 85.468 > 2 38 Rb 0.50000000000000 0.00000000000000 0.50000000000000 85.468 > 2 39 Rb 0.00000000000000 0.50000000000000 0.50000000000000 85.468 > 2 40 Rb 0.50000000000000 0.50000000000000 0.50000000000000 85.468 > 2 41 Rb 0.00000000000000 0.25000000000000 0.25000000000000 85.468 > 2 42 Rb 0.50000000000000 0.25000000000000 0.25000000000000 85.468 > 2 43 Rb 0.00000000000000 0.75000000000000 0.25000000000000 85.468 > 2 44 Rb 0.50000000000000 0.75000000000000 0.25000000000000 85.468 > 2 45 Rb 0.00000000000000 0.25000000000000 0.75000000000000 85.468 > 2 46 Rb 0.50000000000000 0.25000000000000 0.75000000000000 85.468 > 2 47 Rb 0.00000000000000 0.75000000000000 0.75000000000000 85.468 > 2 48 Rb 0.50000000000000 0.75000000000000 0.75000000000000 85.468 > 2 49 Rb 0.25000000000000 0.00000000000000 0.25000000000000 85.468 > 2 50 Rb 0.75000000000000 0.00000000000000 0.25000000000000 85.468 > 2 51 Rb 0.25000000000000 0.50000000000000 0.25000000000000 85.468 > 2 52 Rb 0.75000000000000 0.50000000000000 0.25000000000000 85.468 > 2 53 Rb 0.25000000000000 0.00000000000000 0.75000000000000 85.468 > 2 54 Rb 0.75000000000000 0.00000000000000 0.75000000000000 85.468 > 2 55 Rb 0.25000000000000 0.50000000000000 0.75000000000000 85.468 > 2 56 Rb 0.75000000000000 0.50000000000000 0.75000000000000 85.468 > 2 57 Rb 0.25000000000000 0.25000000000000 0.00000000000000 85.468 > 2 58 Rb 0.75000000000000 0.25000000000000 0.00000000000000 85.468 > 2 59 Rb 0.25000000000000 0.75000000000000 0.00000000000000 85.468 > 2 60 Rb 0.75000000000000 0.75000000000000 0.00000000000000 85.468 > 2 61 Rb 0.25000000000000 0.25000000000000 0.50000000000000 85.468 > 2 62 Rb 0.75000000000000 0.25000000000000 0.50000000000000 85.468 > 2 63 Rb 0.25000000000000 0.75000000000000 0.50000000000000 85.468 > 2 64 Rb 0.75000000000000 0.75000000000000 0.50000000000000 85.468 > 2 ---------------------------------------------------------------------------- NAC parameters were read from "phonopy_mlp_eval_fc2_dataset.yaml.xz". --------------------------- Dielectric constant ---------------------------- 2.3853556 0.0000000 0.0000000 0.0000000 2.3853556 0.0000000 0.0000000 0.0000000 2.3853556 -------------------------- Born effective charges -------------------------- 1 Cl -1.1654406 0.0000000 0.0000000 0.0000000 -1.1654406 0.0000000 0.0000000 0.0000000 -1.1654406 2 Rb 1.1654406 0.0000000 0.0000000 0.0000000 1.1654406 0.0000000 0.0000000 0.0000000 1.1654406 ---------------------------------------------------------------------------- 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: 0.004 Solver: Calculate X.T @ X and X.T @ y (disp @ compr @ eigvecs).T @ (disp @ compr @ eigvecs): 0.006 --------------------------------- 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 05:23:22]------------------------- _ ___ _ __ __| | / _ \ '_ \ / _` | | __/ | | | (_| | \___|_| |_|\__,_| ---------------------------- ------ calculate fc3 ------- ---------------------------- _ _____ _ __ | |__ ___ _ __ ___|___ / _ __ _ _ | '_ \| '_ \ / _ \| '_ \ / _ \ |_ \| '_ \| | | | | |_) | | | | (_) | | | | (_) |__) | |_) | |_| | | .__/|_| |_|\___/|_| |_|\___/____/| .__/ \__, | |_| |_| |___/ 3.23.0 -------------------------[time 2026-01-08 05:23:23]------------------------- Compiled with OpenMP support (max 32 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 3.290892110000000 3.290892110000000 b 3.290892110000000 0.000000000000000 3.290892110000000 c 3.290892110000000 3.290892110000000 0.000000000000000 Atomic positions (fractional): 1 Cl 0.50000000000000 0.50000000000000 0.50000000000000 35.453 2 Rb 0.00000000000000 0.00000000000000 0.00000000000000 85.468 -------------------------------- supercell --------------------------------- Lattice vectors: a 13.163568440000001 0.000000000000000 0.000000000000000 b 0.000000000000000 13.163568440000001 0.000000000000000 c 0.000000000000000 0.000000000000000 13.163568440000001 Atomic positions (fractional): 1 Cl 0.25000000000000 0.00000000000000 0.00000000000000 35.453 > 1 2 Cl 0.75000000000000 0.00000000000000 0.00000000000000 35.453 > 1 3 Cl 0.25000000000000 0.50000000000000 0.00000000000000 35.453 > 1 4 Cl 0.75000000000000 0.50000000000000 0.00000000000000 35.453 > 1 5 Cl 0.25000000000000 0.00000000000000 0.50000000000000 35.453 > 1 6 Cl 0.75000000000000 0.00000000000000 0.50000000000000 35.453 > 1 7 Cl 0.25000000000000 0.50000000000000 0.50000000000000 35.453 > 1 8 Cl 0.75000000000000 0.50000000000000 0.50000000000000 35.453 > 1 9 Cl 0.25000000000000 0.25000000000000 0.25000000000000 35.453 > 1 10 Cl 0.75000000000000 0.25000000000000 0.25000000000000 35.453 > 1 11 Cl 0.25000000000000 0.75000000000000 0.25000000000000 35.453 > 1 12 Cl 0.75000000000000 0.75000000000000 0.25000000000000 35.453 > 1 13 Cl 0.25000000000000 0.25000000000000 0.75000000000000 35.453 > 1 14 Cl 0.75000000000000 0.25000000000000 0.75000000000000 35.453 > 1 15 Cl 0.25000000000000 0.75000000000000 0.75000000000000 35.453 > 1 16 Cl 0.75000000000000 0.75000000000000 0.75000000000000 35.453 > 1 17 Cl 0.00000000000000 0.00000000000000 0.25000000000000 35.453 > 1 18 Cl 0.50000000000000 0.00000000000000 0.25000000000000 35.453 > 1 19 Cl 0.00000000000000 0.50000000000000 0.25000000000000 35.453 > 1 20 Cl 0.50000000000000 0.50000000000000 0.25000000000000 35.453 > 1 21 Cl 0.00000000000000 0.00000000000000 0.75000000000000 35.453 > 1 22 Cl 0.50000000000000 0.00000000000000 0.75000000000000 35.453 > 1 23 Cl 0.00000000000000 0.50000000000000 0.75000000000000 35.453 > 1 24 Cl 0.50000000000000 0.50000000000000 0.75000000000000 35.453 > 1 25 Cl 0.00000000000000 0.25000000000000 0.00000000000000 35.453 > 1 26 Cl 0.50000000000000 0.25000000000000 0.00000000000000 35.453 > 1 27 Cl 0.00000000000000 0.75000000000000 0.00000000000000 35.453 > 1 28 Cl 0.50000000000000 0.75000000000000 0.00000000000000 35.453 > 1 29 Cl 0.00000000000000 0.25000000000000 0.50000000000000 35.453 > 1 30 Cl 0.50000000000000 0.25000000000000 0.50000000000000 35.453 > 1 31 Cl 0.00000000000000 0.75000000000000 0.50000000000000 35.453 > 1 32 Cl 0.50000000000000 0.75000000000000 0.50000000000000 35.453 > 1 33 Rb 0.00000000000000 0.00000000000000 0.00000000000000 85.468 > 33 34 Rb 0.50000000000000 0.00000000000000 0.00000000000000 85.468 > 33 35 Rb 0.00000000000000 0.50000000000000 0.00000000000000 85.468 > 33 36 Rb 0.50000000000000 0.50000000000000 0.00000000000000 85.468 > 33 37 Rb 0.00000000000000 0.00000000000000 0.50000000000000 85.468 > 33 38 Rb 0.50000000000000 0.00000000000000 0.50000000000000 85.468 > 33 39 Rb 0.00000000000000 0.50000000000000 0.50000000000000 85.468 > 33 40 Rb 0.50000000000000 0.50000000000000 0.50000000000000 85.468 > 33 41 Rb 0.00000000000000 0.25000000000000 0.25000000000000 85.468 > 33 42 Rb 0.50000000000000 0.25000000000000 0.25000000000000 85.468 > 33 43 Rb 0.00000000000000 0.75000000000000 0.25000000000000 85.468 > 33 44 Rb 0.50000000000000 0.75000000000000 0.25000000000000 85.468 > 33 45 Rb 0.00000000000000 0.25000000000000 0.75000000000000 85.468 > 33 46 Rb 0.50000000000000 0.25000000000000 0.75000000000000 85.468 > 33 47 Rb 0.00000000000000 0.75000000000000 0.75000000000000 85.468 > 33 48 Rb 0.50000000000000 0.75000000000000 0.75000000000000 85.468 > 33 49 Rb 0.25000000000000 0.00000000000000 0.25000000000000 85.468 > 33 50 Rb 0.75000000000000 0.00000000000000 0.25000000000000 85.468 > 33 51 Rb 0.25000000000000 0.50000000000000 0.25000000000000 85.468 > 33 52 Rb 0.75000000000000 0.50000000000000 0.25000000000000 85.468 > 33 53 Rb 0.25000000000000 0.00000000000000 0.75000000000000 85.468 > 33 54 Rb 0.75000000000000 0.00000000000000 0.75000000000000 85.468 > 33 55 Rb 0.25000000000000 0.50000000000000 0.75000000000000 85.468 > 33 56 Rb 0.75000000000000 0.50000000000000 0.75000000000000 85.468 > 33 57 Rb 0.25000000000000 0.25000000000000 0.00000000000000 85.468 > 33 58 Rb 0.75000000000000 0.25000000000000 0.00000000000000 85.468 > 33 59 Rb 0.25000000000000 0.75000000000000 0.00000000000000 85.468 > 33 60 Rb 0.75000000000000 0.75000000000000 0.00000000000000 85.468 > 33 61 Rb 0.25000000000000 0.25000000000000 0.50000000000000 85.468 > 33 62 Rb 0.75000000000000 0.25000000000000 0.50000000000000 85.468 > 33 63 Rb 0.25000000000000 0.75000000000000 0.50000000000000 85.468 > 33 64 Rb 0.75000000000000 0.75000000000000 0.50000000000000 85.468 > 33 ---------------------------------------------------------------------------- NAC parameters were read from "phono3py_mlp_eval_fc3_disp.yaml.xz". --------------------------- Dielectric constant ---------------------------- 2.3853556 0.0000000 0.0000000 0.0000000 2.3853556 0.0000000 0.0000000 0.0000000 2.3853556 -------------------------- Born effective charges -------------------------- 1 Cl -1.1654406 0.0000000 0.0000000 0.0000000 -1.1654406 0.0000000 0.0000000 0.0000000 -1.1654406 2 Rb 1.1654406 0.0000000 0.0000000 0.0000000 1.1654406 0.0000000 0.0000000 0.0000000 1.1654406 ---------------------------------------------------------------------------- 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 (yzy) -0.00000000 (yzy) -0.00000000 (yyz) fc3 was written into "fc3.hdf5". Max drift of fc2: -0.00000000 (xx) -0.00000000 (xx) fc2 was written into "fc2.hdf5". --------------------------- Calculation settings --------------------------- Non-analytical term correction (NAC): True NAC unit conversion factor: 14.39965 BZ integration: Tetrahedron-method Temperatures: 0.0 300.0 Cutoff frequency: 0.01 Frequency conversion factor to THz: 15.63330 ----------- None of ph-ph interaction calculation was performed. ----------- Summary of calculation was written in "phono3py.yaml". -------------------------[time 2026-01-08 05:23:24]------------------------- _ ___ _ __ __| | / _ \ '_ \ / _` | | __/ | | | (_| | \___|_| |_|\__,_| ---------------------------- ------ calculate LTC ------- ---------------------------- _ _____ _ __ | |__ ___ _ __ ___|___ / _ __ _ _ | '_ \| '_ \ / _ \| '_ \ / _ \ |_ \| '_ \| | | | | |_) | | | | (_) | | | | (_) |__) | |_) | |_| | | .__/|_| |_|\___/|_| |_|\___/____/| .__/ \__, | |_| |_| |___/ 3.23.0 -------------------------[time 2026-01-08 05:23:24]------------------------- Compiled with OpenMP support (max 32 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 3.290892110000000 3.290892110000000 b 3.290892110000000 0.000000000000000 3.290892110000000 c 3.290892110000000 3.290892110000000 0.000000000000000 Atomic positions (fractional): 1 Cl 0.50000000000000 0.50000000000000 0.50000000000000 35.453 2 Rb 0.00000000000000 0.00000000000000 0.00000000000000 85.468 -------------------------------- supercell --------------------------------- Lattice vectors: a 13.163568440000001 0.000000000000000 0.000000000000000 b 0.000000000000000 13.163568440000001 0.000000000000000 c 0.000000000000000 0.000000000000000 13.163568440000001 Atomic positions (fractional): 1 Cl 0.25000000000000 0.00000000000000 0.00000000000000 35.453 > 1 2 Cl 0.75000000000000 0.00000000000000 0.00000000000000 35.453 > 1 3 Cl 0.25000000000000 0.50000000000000 0.00000000000000 35.453 > 1 4 Cl 0.75000000000000 0.50000000000000 0.00000000000000 35.453 > 1 5 Cl 0.25000000000000 0.00000000000000 0.50000000000000 35.453 > 1 6 Cl 0.75000000000000 0.00000000000000 0.50000000000000 35.453 > 1 7 Cl 0.25000000000000 0.50000000000000 0.50000000000000 35.453 > 1 8 Cl 0.75000000000000 0.50000000000000 0.50000000000000 35.453 > 1 9 Cl 0.25000000000000 0.25000000000000 0.25000000000000 35.453 > 1 10 Cl 0.75000000000000 0.25000000000000 0.25000000000000 35.453 > 1 11 Cl 0.25000000000000 0.75000000000000 0.25000000000000 35.453 > 1 12 Cl 0.75000000000000 0.75000000000000 0.25000000000000 35.453 > 1 13 Cl 0.25000000000000 0.25000000000000 0.75000000000000 35.453 > 1 14 Cl 0.75000000000000 0.25000000000000 0.75000000000000 35.453 > 1 15 Cl 0.25000000000000 0.75000000000000 0.75000000000000 35.453 > 1 16 Cl 0.75000000000000 0.75000000000000 0.75000000000000 35.453 > 1 17 Cl 0.00000000000000 0.00000000000000 0.25000000000000 35.453 > 1 18 Cl 0.50000000000000 0.00000000000000 0.25000000000000 35.453 > 1 19 Cl 0.00000000000000 0.50000000000000 0.25000000000000 35.453 > 1 20 Cl 0.50000000000000 0.50000000000000 0.25000000000000 35.453 > 1 21 Cl 0.00000000000000 0.00000000000000 0.75000000000000 35.453 > 1 22 Cl 0.50000000000000 0.00000000000000 0.75000000000000 35.453 > 1 23 Cl 0.00000000000000 0.50000000000000 0.75000000000000 35.453 > 1 24 Cl 0.50000000000000 0.50000000000000 0.75000000000000 35.453 > 1 25 Cl 0.00000000000000 0.25000000000000 0.00000000000000 35.453 > 1 26 Cl 0.50000000000000 0.25000000000000 0.00000000000000 35.453 > 1 27 Cl 0.00000000000000 0.75000000000000 0.00000000000000 35.453 > 1 28 Cl 0.50000000000000 0.75000000000000 0.00000000000000 35.453 > 1 29 Cl 0.00000000000000 0.25000000000000 0.50000000000000 35.453 > 1 30 Cl 0.50000000000000 0.25000000000000 0.50000000000000 35.453 > 1 31 Cl 0.00000000000000 0.75000000000000 0.50000000000000 35.453 > 1 32 Cl 0.50000000000000 0.75000000000000 0.50000000000000 35.453 > 1 33 Rb 0.00000000000000 0.00000000000000 0.00000000000000 85.468 > 33 34 Rb 0.50000000000000 0.00000000000000 0.00000000000000 85.468 > 33 35 Rb 0.00000000000000 0.50000000000000 0.00000000000000 85.468 > 33 36 Rb 0.50000000000000 0.50000000000000 0.00000000000000 85.468 > 33 37 Rb 0.00000000000000 0.00000000000000 0.50000000000000 85.468 > 33 38 Rb 0.50000000000000 0.00000000000000 0.50000000000000 85.468 > 33 39 Rb 0.00000000000000 0.50000000000000 0.50000000000000 85.468 > 33 40 Rb 0.50000000000000 0.50000000000000 0.50000000000000 85.468 > 33 41 Rb 0.00000000000000 0.25000000000000 0.25000000000000 85.468 > 33 42 Rb 0.50000000000000 0.25000000000000 0.25000000000000 85.468 > 33 43 Rb 0.00000000000000 0.75000000000000 0.25000000000000 85.468 > 33 44 Rb 0.50000000000000 0.75000000000000 0.25000000000000 85.468 > 33 45 Rb 0.00000000000000 0.25000000000000 0.75000000000000 85.468 > 33 46 Rb 0.50000000000000 0.25000000000000 0.75000000000000 85.468 > 33 47 Rb 0.00000000000000 0.75000000000000 0.75000000000000 85.468 > 33 48 Rb 0.50000000000000 0.75000000000000 0.75000000000000 85.468 > 33 49 Rb 0.25000000000000 0.00000000000000 0.25000000000000 85.468 > 33 50 Rb 0.75000000000000 0.00000000000000 0.25000000000000 85.468 > 33 51 Rb 0.25000000000000 0.50000000000000 0.25000000000000 85.468 > 33 52 Rb 0.75000000000000 0.50000000000000 0.25000000000000 85.468 > 33 53 Rb 0.25000000000000 0.00000000000000 0.75000000000000 85.468 > 33 54 Rb 0.75000000000000 0.00000000000000 0.75000000000000 85.468 > 33 55 Rb 0.25000000000000 0.50000000000000 0.75000000000000 85.468 > 33 56 Rb 0.75000000000000 0.50000000000000 0.75000000000000 85.468 > 33 57 Rb 0.25000000000000 0.25000000000000 0.00000000000000 85.468 > 33 58 Rb 0.75000000000000 0.25000000000000 0.00000000000000 85.468 > 33 59 Rb 0.25000000000000 0.75000000000000 0.00000000000000 85.468 > 33 60 Rb 0.75000000000000 0.75000000000000 0.00000000000000 85.468 > 33 61 Rb 0.25000000000000 0.25000000000000 0.50000000000000 85.468 > 33 62 Rb 0.75000000000000 0.25000000000000 0.50000000000000 85.468 > 33 63 Rb 0.25000000000000 0.75000000000000 0.50000000000000 85.468 > 33 64 Rb 0.75000000000000 0.75000000000000 0.50000000000000 85.468 > 33 ---------------------------------------------------------------------------- NAC parameters were read from "phono3py.yaml". --------------------------- Dielectric constant ---------------------------- 2.3853556 0.0000000 0.0000000 0.0000000 2.3853556 0.0000000 0.0000000 0.0000000 2.3853556 -------------------------- Born effective charges -------------------------- 1 Cl -1.1654406 0.0000000 0.0000000 0.0000000 -1.1654406 0.0000000 0.0000000 0.0000000 -1.1654406 2 Rb 1.1654406 0.0000000 0.0000000 0.0000000 1.1654406 0.0000000 0.0000000 0.0000000 1.1654406 ---------------------------------------------------------------------------- fc3 was read from "fc3.hdf5". fc2 was read from "fc2.hdf5". ----------------------------- Force constants ------------------------------ Max drift of fc3: -0.00000000 (yzy) -0.00000000 (yzy) -0.00000000 (yyz) 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: 1.00, Number of G-points: 307, Lambda: 0.16 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: 5.83e-04 1.10e-04 Number of triplets: 84 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| -0.000 ( 0.000 0.000 0.000) 0.000 -0.000 ( 0.000 0.000 0.000) 0.000 0.000 ( 0.000 0.000 0.000) 0.000 3.412 ( 0.000 0.000 0.000) 0.000 3.412 ( 0.000 0.000 0.000) 0.000 3.412 ( 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: 5.83e-04 1.10e-04 Number of triplets: 231 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.423 ( -11.920 11.920 11.920) 20.646 0.423 ( -11.920 11.920 11.920) 20.646 0.596 ( -16.881 16.881 16.881) 29.239 3.395 ( 0.941 -0.941 -0.941) 1.629 3.395 ( 0.941 -0.941 -0.941) 1.629 5.035 ( 2.131 -2.131 -2.131) 3.691 ======================= Grid point 2 (3/84) ======================= q-point: ( 0.15 0.00 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 5.83e-04 1.10e-04 Number of triplets: 231 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.831 ( -11.247 11.247 11.247) 19.480 0.831 ( -11.247 11.247 11.247) 19.480 1.179 ( -16.267 16.267 16.267) 28.175 3.351 ( 1.482 -1.482 -1.482) 2.567 3.351 ( 1.482 -1.482 -1.482) 2.567 4.929 ( 3.848 -3.848 -3.848) 6.664 ======================= Grid point 3 (4/84) ======================= q-point: ( 0.23 0.00 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 5.83e-04 1.10e-04 Number of triplets: 231 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.206 ( -10.089 10.089 10.089) 17.474 1.206 ( -10.089 10.089 10.089) 17.474 1.731 ( -15.161 15.161 15.161) 26.259 3.296 ( 1.600 -1.600 -1.600) 2.770 3.296 ( 1.600 -1.600 -1.600) 2.770 4.772 ( 5.007 -5.007 -5.007) 8.673 ======================= Grid point 4 (5/84) ======================= q-point: ( 0.31 0.00 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 5.83e-04 1.10e-04 Number of triplets: 231 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.531 ( -8.364 8.364 8.364) 14.486 1.531 ( -8.364 8.364 8.364) 14.486 2.234 ( -13.367 13.367 13.367) 23.153 3.240 ( 1.544 -1.544 -1.544) 2.674 3.240 ( 1.544 -1.544 -1.544) 2.674 4.584 ( 5.640 -5.640 -5.640) 9.768 ======================= Grid point 5 (6/84) ======================= q-point: ( 0.38 0.00 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 5.83e-04 1.10e-04 Number of triplets: 231 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.783 ( -5.824 5.824 5.824) 10.088 1.783 ( -5.824 5.824 5.824) 10.088 2.654 ( -10.272 10.272 10.272) 17.792 3.189 ( 1.332 -1.332 -1.332) 2.307 3.189 ( 1.332 -1.332 -1.332) 2.307 4.387 ( 5.364 -5.364 -5.364) 9.291 ======================= Grid point 6 (7/84) ======================= q-point: ( 0.46 0.00 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 5.83e-04 1.10e-04 Number of triplets: 231 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.926 ( -2.161 2.161 2.161) 3.743 1.926 ( -2.161 2.161 2.161) 3.743 2.921 ( -4.301 4.301 4.301) 7.449 3.153 ( 0.587 -0.587 -0.587) 1.016 3.153 ( 0.587 -0.587 -0.587) 1.016 4.236 ( 2.610 -2.610 -2.610) 4.521 ======================= Grid point 14 (8/84) ======================= q-point: ( 0.08 0.08 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 5.83e-04 1.10e-04 Number of triplets: 196 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.309 ( 0.000 -0.000 12.866) 12.866 0.309 ( 0.000 -0.000 12.866) 12.866 0.859 ( 0.000 -0.000 35.460) 35.460 3.419 ( 0.000 -0.000 0.573) 0.573 3.419 ( 0.000 -0.000 0.573) 0.573 4.981 ( -0.000 0.000 -7.847) 7.847 ======================= Grid point 15 (9/84) ======================= q-point: ( 0.15 0.08 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 5.83e-04 1.10e-04 Number of triplets: 595 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.599 ( -10.663 10.663 9.127) 17.626 0.664 ( -14.292 14.292 9.115) 22.172 1.294 ( -3.074 3.074 31.728) 32.025 3.378 ( 3.202 -3.202 0.395) 4.546 3.410 ( 1.427 -1.427 0.904) 2.212 4.880 ( -0.389 0.389 -10.730) 10.744 ======================= Grid point 16 (10/84) ======================= q-point: ( 0.23 0.08 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 5.83e-04 1.10e-04 Number of triplets: 595 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.962 ( -12.183 12.183 6.495) 18.414 1.104 ( -13.815 13.815 8.761) 21.411 1.733 ( -5.689 5.689 25.623) 26.857 3.301 ( 3.005 -3.005 -0.512) 4.281 3.377 ( 2.392 -2.392 1.337) 3.637 4.744 ( 0.801 -0.801 -11.680) 11.734 ======================= Grid point 17 (11/84) ======================= q-point: ( 0.31 0.08 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 5.83e-04 1.10e-04 Number of triplets: 595 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.308 ( -11.572 11.572 4.777) 17.048 1.496 ( -10.168 10.168 9.654) 17.319 2.152 ( -8.264 8.264 17.832) 21.320 3.233 ( 2.125 -2.125 -0.725) 3.091 3.331 ( 2.980 -2.980 1.576) 4.499 4.574 ( 1.972 -1.972 -11.554) 11.885 ======================= Grid point 18 (12/84) ======================= q-point: ( 0.38 0.08 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 5.83e-04 1.10e-04 Number of triplets: 595 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.607 ( -9.717 9.717 3.379) 14.151 1.791 ( -5.514 5.514 8.887) 11.823 2.525 ( -9.707 9.707 9.235) 16.545 3.190 ( 1.449 -1.449 0.697) 2.165 3.275 ( 3.307 -3.307 1.378) 4.875 4.389 ( 2.610 -2.610 -10.509) 11.139 ======================= Grid point 19 (13/84) ======================= q-point: ( 0.46 0.08 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 5.83e-04 1.10e-04 Number of triplets: 595 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.830 ( -6.453 6.453 2.008) 9.344 1.947 ( -1.001 1.001 4.305) 4.532 2.797 ( -8.004 8.004 0.690) 11.340 3.187 ( 1.098 -1.098 3.866) 4.166 3.212 ( 3.058 -3.058 0.832) 4.405 4.226 ( 1.550 -1.550 -7.692) 7.998 ======================= Grid point 20 (14/84) ======================= q-point: (-0.46 0.08 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 5.83e-04 1.10e-04 Number of triplets: 595 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.935 ( 2.590 -2.590 -2.994) 4.731 1.942 ( -1.537 1.537 0.579) 2.249 2.888 ( -1.719 1.719 -5.594) 6.100 3.160 ( 1.686 -1.686 0.195) 2.392 3.216 ( 1.286 -1.286 5.570) 5.859 4.172 ( -2.659 2.659 -2.759) 4.664 ======================= Grid point 21 (15/84) ======================= q-point: (-0.38 0.08 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 5.83e-04 1.10e-04 Number of triplets: 595 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.769 ( 4.889 -4.889 -9.671) 11.888 1.910 ( 4.132 -4.132 -0.648) 5.880 2.740 ( 6.475 -6.475 -9.133) 12.933 3.143 ( -0.399 0.399 -0.445) 0.718 3.263 ( 0.895 -0.895 6.751) 6.869 4.276 ( -6.649 6.649 0.334) 9.409 ======================= Grid point 22 (16/84) ======================= q-point: (-0.31 0.08 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 5.83e-04 1.10e-04 Number of triplets: 595 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.495 ( 6.245 -6.245 -14.444) 16.930 1.743 ( 8.856 -8.856 -1.405) 12.603 2.409 ( 12.022 -12.022 -9.111) 19.289 3.165 ( -1.984 1.984 -0.945) 2.960 3.324 ( 0.962 -0.962 6.996) 7.127 4.458 ( -7.912 7.912 0.676) 11.209 ======================= Grid point 23 (17/84) ======================= q-point: (-0.23 0.08 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 5.83e-04 1.10e-04 Number of triplets: 595 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.151 ( 7.220 -7.220 -17.045) 19.870 1.476 ( 12.183 -12.183 -1.698) 17.313 1.986 ( 15.821 -15.821 -7.066) 23.464 3.210 ( -2.849 2.849 -0.982) 4.147 3.378 ( 1.073 -1.073 6.236) 6.418 4.647 ( -7.706 7.706 0.227) 10.901 ======================= Grid point 24 (18/84) ======================= q-point: (-0.15 0.08 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 5.83e-04 1.10e-04 Number of triplets: 595 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.773 ( 8.373 -8.373 -15.489) 19.497 1.144 ( 14.478 -14.478 -1.423) 20.524 1.515 ( 18.755 -18.755 -4.023) 26.827 3.272 ( -3.160 3.160 -0.542) 4.502 3.416 ( 0.907 -0.907 4.198) 4.390 4.817 ( -6.705 6.705 -0.140) 9.483 ======================= Grid point 25 (19/84) ======================= q-point: (-0.08 0.08 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 5.83e-04 1.10e-04 Number of triplets: 343 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.446 ( 9.662 -9.662 0.000) 13.663 0.777 ( 15.959 -15.959 0.000) 22.570 1.024 ( 20.882 -20.882 0.000) 29.531 3.340 ( -2.761 2.761 -0.000) 3.904 3.426 ( 0.595 -0.595 0.000) 0.842 4.954 ( -4.936 4.936 -0.000) 6.981 ======================= Grid point 28 (20/84) ======================= q-point: ( 0.15 0.15 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 5.83e-04 1.10e-04 Number of triplets: 196 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.594 ( 0.000 -0.000 11.407) 11.407 0.594 ( 0.000 -0.000 11.407) 11.407 1.629 ( 0.000 -0.000 29.781) 29.781 3.437 ( 0.000 -0.000 0.944) 0.944 3.437 ( 0.000 -0.000 0.944) 0.944 4.715 ( -0.000 0.000 -14.627) 14.627 ======================= Grid point 29 (21/84) ======================= q-point: ( 0.23 0.15 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 5.83e-04 1.10e-04 Number of triplets: 595 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.816 ( -7.515 7.515 9.049) 13.959 0.881 ( -12.021 12.021 9.094) 19.280 1.965 ( -1.131 1.131 24.930) 24.981 3.397 ( 3.823 -3.823 1.082) 5.513 3.434 ( 1.208 -1.208 1.131) 2.048 4.556 ( -1.885 1.885 -16.448) 16.663 ======================= Grid point 30 (22/84) ======================= q-point: ( 0.31 0.15 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 5.83e-04 1.10e-04 Number of triplets: 595 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.118 ( -10.000 10.000 6.523) 15.574 1.297 ( -14.249 14.249 7.821) 21.616 2.252 ( -1.953 1.953 17.496) 17.712 3.314 ( 3.979 -3.979 1.492) 5.821 3.409 ( 2.135 -2.135 1.314) 3.293 4.410 ( -1.778 1.778 -16.036) 16.232 ======================= Grid point 31 (23/84) ======================= q-point: ( 0.38 0.15 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 5.83e-04 1.10e-04 Number of triplets: 595 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.420 ( -10.027 10.027 4.618) 14.913 1.695 ( -11.294 11.294 7.619) 17.696 2.459 ( -3.563 3.563 6.908) 8.550 3.265 ( 2.543 -2.543 3.556) 5.058 3.365 ( 2.925 -2.925 1.246) 4.320 4.264 ( -0.805 0.805 -14.085) 14.131 ======================= Grid point 32 (24/84) ======================= q-point: ( 0.46 0.15 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 5.83e-04 1.10e-04 Number of triplets: 595 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.683 ( -8.436 8.436 3.057) 12.316 1.958 ( -3.688 3.688 5.293) 7.431 2.599 ( -7.016 7.016 -2.705) 10.284 3.278 ( 1.454 -1.454 6.140) 6.475 3.302 ( 3.508 -3.508 0.898) 5.042 4.129 ( -0.485 0.485 -10.902) 10.924 ======================= Grid point 33 (25/84) ======================= q-point: ( 0.54 0.15 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 5.83e-04 1.10e-04 Number of triplets: 595 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.873 ( -5.217 5.217 1.611) 7.552 1.974 ( 3.246 -3.246 -2.301) 5.135 2.725 ( -6.673 6.673 -5.205) 10.777 3.227 ( 3.408 -3.408 0.459) 4.842 3.323 ( 1.416 -1.416 6.800) 7.089 4.054 ( -2.515 2.515 -6.738) 7.619 ======================= Grid point 34 (26/84) ======================= q-point: (-0.38 0.15 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 5.83e-04 1.10e-04 Number of triplets: 595 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.791 ( 6.179 -6.179 -8.646) 12.292 1.953 ( -0.399 0.399 0.356) 0.667 2.735 ( 0.645 -0.645 -6.252) 6.319 3.163 ( 2.139 -2.139 0.050) 3.025 3.374 ( 1.234 -1.234 7.513) 7.713 4.100 ( -6.389 6.389 -3.639) 9.740 ======================= Grid point 35 (27/84) ======================= q-point: (-0.31 0.15 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 5.83e-04 1.10e-04 Number of triplets: 595 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.508 ( 7.796 -7.796 -11.065) 15.620 1.898 ( 4.990 -4.990 -0.391) 7.068 2.560 ( 7.829 -7.829 -5.507) 12.366 3.134 ( 0.131 -0.131 -0.307) 0.359 3.433 ( 1.215 -1.215 6.873) 7.085 4.248 ( -8.799 8.799 -2.270) 12.649 ======================= Grid point 36 (28/84) ======================= q-point: (-0.23 0.15 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 5.83e-04 1.10e-04 Number of triplets: 595 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.188 ( 9.104 -9.104 -8.932) 15.670 1.720 ( 9.476 -9.476 -0.512) 13.411 2.265 ( 12.727 -12.727 -3.071) 18.259 3.148 ( -1.622 1.622 -0.379) 2.325 3.469 ( 1.292 -1.292 4.142) 4.527 4.441 ( -9.107 9.107 -1.180) 12.933 ======================= Grid point 37 (29/84) ======================= q-point: (-0.15 0.15 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 5.83e-04 1.10e-04 Number of triplets: 343 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.904 ( 9.870 -9.870 0.000) 13.959 1.456 ( 12.608 -12.608 0.000) 17.831 1.905 ( 16.295 -16.295 0.000) 23.045 3.198 ( -2.766 2.766 -0.000) 3.912 3.466 ( 1.107 -1.107 0.000) 1.566 4.638 ( -8.252 8.252 -0.000) 11.670 ======================= Grid point 42 (30/84) ======================= q-point: ( 0.23 0.23 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 5.83e-04 1.10e-04 Number of triplets: 196 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.837 ( 0.000 -0.000 9.267) 9.267 0.837 ( 0.000 -0.000 9.267) 9.267 2.224 ( 0.000 -0.000 20.504) 20.504 3.460 ( 0.000 -0.000 1.017) 1.017 3.460 ( 0.000 -0.000 1.017) 1.017 4.320 ( -0.000 0.000 -18.323) 18.323 ======================= Grid point 43 (31/84) ======================= q-point: ( 0.31 0.23 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 5.83e-04 1.10e-04 Number of triplets: 595 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.010 ( -5.856 5.856 7.382) 11.094 1.077 ( -10.878 10.878 7.541) 17.133 2.422 ( 0.363 -0.363 13.244) 13.254 3.426 ( 3.450 -3.450 1.405) 5.078 3.460 ( 1.039 -1.039 1.015) 1.786 4.149 ( -3.025 3.025 -17.190) 17.714 ======================= Grid point 44 (32/84) ======================= q-point: ( 0.38 0.23 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 5.83e-04 1.10e-04 Number of triplets: 595 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.257 ( -8.555 8.555 5.281) 13.201 1.465 ( -14.354 14.354 6.378) 21.279 2.499 ( 1.225 -1.225 2.820) 3.309 3.375 ( 2.820 -2.820 3.794) 5.505 3.436 ( 1.996 -1.996 0.941) 2.976 4.043 ( -3.246 3.246 -14.120) 14.847 ======================= Grid point 45 (33/84) ======================= q-point: ( 0.46 0.23 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 5.83e-04 1.10e-04 Number of triplets: 595 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.517 ( -8.923 8.923 3.551) 13.109 1.852 ( -11.388 11.388 5.743) 17.099 2.452 ( -0.361 0.361 -6.677) 6.697 3.387 ( 1.462 -1.462 6.157) 6.495 3.388 ( 2.933 -2.933 0.706) 4.207 3.963 ( -2.347 2.347 -10.853) 11.350 ======================= Grid point 46 (34/84) ======================= q-point: ( 0.54 0.23 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 5.83e-04 1.10e-04 Number of triplets: 595 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.745 ( -7.478 7.478 2.099) 10.782 2.018 ( 1.539 -1.539 -0.783) 2.312 2.468 ( -9.022 9.022 -6.280) 14.220 3.317 ( 3.624 -3.624 0.409) 5.141 3.434 ( 1.160 -1.160 6.677) 6.875 3.906 ( -2.515 2.515 -7.992) 8.748 ======================= Grid point 47 (35/84) ======================= q-point: (-0.38 0.23 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 5.83e-04 1.10e-04 Number of triplets: 595 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.853 ( 6.635 -6.635 -6.706) 11.534 1.903 ( -4.337 4.337 0.884) 6.197 2.618 ( -6.008 6.008 -3.158) 9.064 3.234 ( 3.575 -3.575 0.171) 5.058 3.487 ( 1.085 -1.085 6.972) 7.139 3.908 ( -4.925 4.925 -5.879) 9.114 ======================= Grid point 48 (36/84) ======================= q-point: (-0.31 0.23 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 5.83e-04 1.10e-04 Number of triplets: 595 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.600 ( 8.282 -8.282 -5.600) 12.982 1.958 ( 0.247 -0.247 0.117) 0.369 2.632 ( 1.949 -1.949 -2.237) 3.549 3.163 ( 2.374 -2.374 0.001) 3.357 3.532 ( 1.347 -1.347 4.740) 5.108 4.012 ( -8.364 8.364 -3.031) 12.211 ======================= Grid point 49 (37/84) ======================= q-point: (-0.23 0.23 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 5.83e-04 1.10e-04 Number of triplets: 343 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.356 ( 9.307 -9.307 0.000) 13.162 1.893 ( 5.294 -5.294 0.000) 7.486 2.495 ( 8.219 -8.219 0.000) 11.623 3.130 ( 0.335 -0.335 0.000) 0.473 3.527 ( 1.455 -1.455 0.000) 2.058 4.210 ( -9.627 9.627 -0.000) 13.614 ======================= Grid point 56 (38/84) ======================= q-point: ( 0.31 0.31 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 5.83e-04 1.10e-04 Number of triplets: 196 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.024 ( 0.000 -0.000 6.744) 6.744 1.024 ( 0.000 -0.000 6.744) 6.744 2.546 ( 0.000 -0.000 5.932) 5.932 3.482 ( 0.000 -0.000 0.836) 0.836 3.482 ( 0.000 -0.000 0.836) 0.836 3.919 ( -0.000 0.000 -14.191) 14.191 ======================= Grid point 57 (39/84) ======================= q-point: ( 0.38 0.31 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 5.83e-04 1.10e-04 Number of triplets: 595 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.156 ( -5.009 5.009 5.100) 8.729 1.228 ( -10.509 10.509 5.288) 15.775 2.540 ( 1.843 -1.843 -3.452) 4.326 3.467 ( 1.727 -1.727 2.165) 3.264 3.480 ( 0.975 -0.975 0.696) 1.545 3.824 ( -2.823 2.823 -9.353) 10.169 ======================= Grid point 58 (40/84) ======================= q-point: ( 0.46 0.31 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 5.83e-04 1.10e-04 Number of triplets: 595 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.359 ( -7.746 7.746 3.375) 11.463 1.590 ( -14.736 14.736 4.281) 21.275 2.400 ( 2.954 -2.954 -9.442) 10.325 3.453 ( 1.982 -1.982 0.495) 2.846 3.478 ( 0.736 -0.736 4.333) 4.456 3.794 ( -2.418 2.418 -6.962) 7.757 ======================= Grid point 59 (41/84) ======================= q-point: ( 0.54 0.31 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 5.83e-04 1.10e-04 Number of triplets: 595 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.581 ( -8.290 8.290 1.912) 11.879 1.962 ( -10.315 10.315 3.701) 15.050 2.227 ( -0.506 0.506 -10.405) 10.429 3.399 ( 2.970 -2.970 0.269) 4.209 3.524 ( 0.283 -0.283 5.267) 5.282 3.767 ( -1.846 1.846 -6.215) 6.741 ======================= Grid point 60 (42/84) ======================= q-point: (-0.38 0.31 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 5.83e-04 1.10e-04 Number of triplets: 595 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.778 ( -6.969 6.969 0.744) 9.883 1.941 ( 5.988 -5.988 -3.584) 9.195 2.381 ( -11.917 11.917 -1.267) 16.901 3.322 ( 3.667 -3.667 0.102) 5.187 3.583 ( 0.535 -0.535 5.938) 5.986 3.745 ( -2.919 2.919 -6.012) 7.293 ======================= Grid point 61 (43/84) ======================= q-point: (-0.31 0.31 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 5.83e-04 1.10e-04 Number of triplets: 343 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.755 ( 7.567 -7.567 0.000) 10.701 1.913 ( -4.018 4.018 -0.000) 5.683 2.583 ( -5.384 5.384 -0.000) 7.614 3.236 ( 3.618 -3.618 0.000) 5.116 3.598 ( 1.536 -1.536 0.000) 2.172 3.813 ( -6.371 6.371 -0.000) 9.011 ======================= Grid point 70 (44/84) ======================= q-point: ( 0.38 0.38 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 5.83e-04 1.10e-04 Number of triplets: 196 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.151 ( 0.000 -0.000 4.066) 4.066 1.151 ( 0.000 -0.000 4.066) 4.066 2.486 ( -0.000 0.000 -9.315) 9.315 3.498 ( 0.000 -0.000 0.520) 0.520 3.498 ( 0.000 -0.000 0.520) 0.520 3.722 ( -0.000 0.000 -2.905) 2.905 ======================= Grid point 71 (45/84) ======================= q-point: ( 0.46 0.38 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 5.83e-04 1.10e-04 Number of triplets: 595 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.246 ( -4.618 4.618 2.586) 7.025 1.322 ( -10.515 10.515 2.728) 15.119 2.343 ( 1.898 -1.898 -10.084) 10.436 3.492 ( 0.985 -0.985 0.335) 1.432 3.511 ( -0.531 0.531 1.153) 1.376 3.713 ( -0.500 0.500 -1.282) 1.464 ======================= Grid point 72 (46/84) ======================= q-point: ( 0.54 0.38 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 5.83e-04 1.10e-04 Number of triplets: 595 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.413 ( -7.397 7.397 1.156) 10.525 1.661 ( -15.382 15.382 1.656) 21.816 2.184 ( 3.253 -3.253 -6.291) 7.794 3.460 ( 2.013 -2.013 0.144) 2.850 3.552 ( -1.509 1.509 1.691) 2.723 3.700 ( 0.226 -0.226 -1.715) 1.745 ======================= Grid point 73 (47/84) ======================= q-point: (-0.38 -0.62 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 5.83e-04 1.10e-04 Number of triplets: 343 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.604 ( -8.087 8.087 -0.000) 11.437 2.044 ( -15.650 15.650 -0.000) 22.133 2.049 ( 4.898 -4.898 0.000) 6.927 3.402 ( 2.990 -2.990 0.000) 4.228 3.618 ( -2.758 2.758 -0.000) 3.900 3.664 ( 1.233 -1.233 0.000) 1.744 ======================= Grid point 85 (48/84) ======================= q-point: ( 0.46 0.46 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 5.83e-04 1.10e-04 Number of triplets: 196 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.214 ( 0.000 -0.000 1.355) 1.355 1.214 ( 0.000 -0.000 1.355) 1.355 2.264 ( -0.000 0.000 -6.499) 6.499 3.507 ( 0.000 -0.000 0.173) 0.173 3.507 ( 0.000 -0.000 0.173) 0.173 3.709 ( 0.000 -0.000 0.373) 0.373 ======================= Grid point 86 (49/84) ======================= q-point: (-0.46 -0.54 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 5.83e-04 1.10e-04 Number of triplets: 343 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.277 ( -4.506 4.506 -0.000) 6.373 1.354 ( -10.585 10.585 -0.000) 14.969 2.205 ( 1.696 -1.696 0.000) 2.399 3.496 ( 0.999 -0.999 0.000) 1.413 3.522 ( -1.211 1.211 -0.000) 1.712 3.706 ( 0.488 -0.488 0.000) 0.690 ======================= Grid point 202 (50/84) ======================= q-point: ( 0.23 0.15 0.08) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 5.83e-04 1.10e-04 Number of triplets: 595 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.692 ( 0.000 7.546 10.640) 13.044 0.987 ( 0.000 24.564 7.281) 25.620 1.674 ( 0.000 4.448 27.855) 28.208 3.320 ( -0.000 -7.130 0.453) 7.144 3.445 ( 0.000 0.661 0.986) 1.187 4.736 ( -0.000 -0.281 -13.074) 13.077 ======================= Grid point 203 (51/84) ======================= q-point: ( 0.31 0.15 0.08) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 5.83e-04 1.10e-04 Number of triplets: 1099 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.979 ( -11.351 8.269 8.831) 16.590 1.357 ( -2.527 21.242 6.803) 22.448 2.036 ( -2.158 5.738 21.458) 22.317 3.244 ( -0.144 -6.375 0.407) 6.390 3.442 ( 3.998 0.952 1.201) 4.282 4.572 ( -1.035 -1.962 -13.667) 13.846 ======================= Grid point 204 (52/84) ======================= q-point: ( 0.38 0.15 0.08) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 5.83e-04 1.10e-04 Number of triplets: 1099 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.317 ( -13.261 8.271 6.802) 17.045 1.684 ( -3.292 14.237 6.952) 16.182 2.353 ( -4.584 7.331 12.732) 15.390 3.192 ( -0.399 -4.624 1.364) 4.837 3.407 ( 6.237 0.899 1.311) 6.436 4.398 ( -1.355 -3.478 -12.990) 13.516 ======================= Grid point 205 (53/84) ======================= q-point: ( 0.46 0.15 0.08) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 5.83e-04 1.10e-04 Number of triplets: 1099 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.624 ( -10.881 7.912 4.841) 14.298 1.907 ( -2.081 5.203 5.479) 7.837 2.605 ( -6.979 8.146 2.964) 11.129 3.181 ( -0.436 -3.114 3.579) 4.764 3.352 ( 7.145 0.642 1.391) 7.307 4.228 ( -1.508 -3.896 -10.958) 11.727 ======================= Grid point 206 (54/84) ======================= q-point: ( 0.54 0.15 0.08) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 5.83e-04 1.10e-04 Number of triplets: 1099 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.854 ( -6.046 6.226 2.581) 9.055 1.969 ( 0.361 -2.215 0.503) 2.300 2.761 ( -7.256 4.290 -3.992) 9.327 3.199 ( 0.644 -1.823 3.628) 4.111 3.302 ( 6.092 0.653 2.911) 6.783 4.108 ( -3.040 -1.922 -7.110) 7.968 ======================= Grid point 216 (55/84) ======================= q-point: ( 0.31 0.23 0.08) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 5.83e-04 1.10e-04 Number of triplets: 595 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.925 ( 0.000 6.999 9.128) 11.502 1.154 ( 0.000 21.825 6.884) 22.886 2.233 ( 0.000 1.025 19.043) 19.070 3.344 ( -0.000 -7.738 1.484) 7.879 3.470 ( 0.000 0.758 1.072) 1.313 4.373 ( -0.000 2.625 -17.149) 17.348 ======================= Grid point 217 (56/84) ======================= q-point: ( 0.38 0.23 0.08) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 5.83e-04 1.10e-04 Number of triplets: 1099 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.171 ( -8.340 8.518 7.398) 14.030 1.504 ( -3.993 20.224 5.831) 21.424 2.419 ( -0.519 0.715 10.024) 10.063 3.283 ( 0.013 -6.298 2.978) 6.967 3.470 ( 3.769 1.039 1.125) 4.068 4.217 ( -2.068 1.247 -15.711) 15.896 ======================= Grid point 218 (57/84) ======================= q-point: ( 0.46 0.23 0.08) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 5.83e-04 1.10e-04 Number of triplets: 1099 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.460 ( -9.893 9.012 5.317) 14.400 1.828 ( -5.519 12.626 5.473) 14.827 2.498 ( -1.845 2.395 -0.859) 3.142 3.274 ( -0.329 -4.177 5.175) 6.659 3.437 ( 5.936 0.915 1.343) 6.155 4.083 ( -2.971 -0.403 -12.843) 13.188 ======================= Grid point 219 (58/84) ======================= q-point: ( 0.54 0.23 0.08) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 5.83e-04 1.10e-04 Number of triplets: 1099 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.720 ( -7.820 8.391 3.294) 11.934 1.997 ( -1.372 -0.138 1.836) 2.297 2.547 ( -6.404 6.836 -6.469) 11.384 3.287 ( 1.099 -3.428 3.775) 5.216 3.401 ( 5.359 0.615 3.468) 6.413 3.985 ( -3.582 -0.419 -9.198) 9.879 ======================= Grid point 220 (59/84) ======================= q-point: (-0.38 0.23 0.08) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 5.83e-04 1.10e-04 Number of triplets: 1099 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.884 ( -0.851 -0.884 -1.677) 2.078 1.927 ( 0.660 -0.022 -2.324) 2.416 2.629 ( -7.935 2.086 -5.629) 9.950 3.252 ( 4.145 -0.989 1.088) 4.397 3.415 ( 2.554 -0.620 6.243) 6.773 3.956 ( -5.705 1.782 -6.004) 8.472 ======================= Grid point 221 (60/84) ======================= q-point: (-0.31 0.23 0.08) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 5.83e-04 1.10e-04 Number of triplets: 1099 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.670 ( 5.920 -8.670 -8.432) 13.466 1.965 ( 1.228 -0.032 -0.410) 1.295 2.616 ( -3.374 -5.309 -4.302) 7.621 3.205 ( 5.168 1.308 0.091) 5.332 3.462 ( 1.318 -1.118 6.768) 6.986 4.023 ( -9.561 4.345 -4.021) 11.245 ======================= Grid point 222 (61/84) ======================= q-point: (-0.23 0.23 0.08) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 5.83e-04 1.10e-04 Number of triplets: 1099 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.388 ( 7.805 -9.555 -6.889) 14.130 1.868 ( 4.365 -9.170 -0.987) 10.204 2.499 ( 4.902 -6.476 -2.129) 8.396 3.173 ( 3.806 2.858 -0.177) 4.763 3.499 ( 1.241 -1.416 4.229) 4.629 4.175 ( -12.681 4.822 -2.037) 13.719 ======================= Grid point 223 (62/84) ======================= q-point: (-0.15 0.23 0.08) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 5.83e-04 1.10e-04 Number of triplets: 595 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.129 ( 9.088 -9.763 0.000) 13.338 1.644 ( 5.691 -17.042 0.000) 17.967 2.302 ( 14.249 -5.843 0.000) 15.400 3.186 ( 1.589 4.892 -0.000) 5.144 3.494 ( 1.226 -1.287 0.000) 1.778 4.370 ( -13.912 3.521 -0.000) 14.351 ======================= Grid point 230 (63/84) ======================= q-point: ( 0.38 0.31 0.08) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 5.83e-04 1.10e-04 Number of triplets: 595 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.112 ( 0.000 7.001 6.791) 9.754 1.302 ( 0.000 19.754 5.576) 20.526 2.517 ( 0.000 -2.149 4.333) 4.836 3.391 ( -0.000 -5.849 2.662) 6.426 3.493 ( 0.000 0.868 0.890) 1.243 3.988 ( -0.000 3.934 -14.351) 14.881 ======================= Grid point 231 (64/84) ======================= q-point: ( 0.46 0.31 0.08) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 5.83e-04 1.10e-04 Number of triplets: 1099 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.319 ( -6.332 8.839 5.169) 12.039 1.626 ( -5.397 19.079 4.564) 20.346 2.472 ( 0.895 -3.113 -5.068) 6.015 3.379 ( -0.202 -4.013 4.580) 6.093 3.495 ( 3.330 1.144 1.075) 3.681 3.894 ( -2.551 2.082 -10.842) 11.331 ======================= Grid point 232 (65/84) ======================= q-point: ( 0.54 0.31 0.08) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 5.83e-04 1.10e-04 Number of triplets: 1099 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.562 ( -7.673 9.346 3.323) 12.541 1.937 ( -6.550 10.090 3.836) 12.626 2.349 ( -0.899 0.865 -10.180) 10.256 3.381 ( 1.444 -3.225 2.830) 4.528 3.486 ( 3.316 0.715 3.347) 4.765 3.835 ( -3.376 0.770 -8.088) 8.798 ======================= Grid point 233 (66/84) ======================= q-point: ( 0.62 0.31 0.08) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 5.83e-04 1.10e-04 Number of triplets: 1099 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.778 ( -6.094 8.177 1.682) 10.336 1.970 ( 2.949 -6.064 -3.905) 7.792 2.400 ( -10.148 8.685 -4.297) 14.031 3.332 ( 4.097 -2.254 0.770) 4.739 3.516 ( 1.437 -0.413 5.650) 5.845 3.804 ( -4.060 1.332 -6.550) 7.821 ======================= Grid point 234 (67/84) ======================= q-point: (-0.31 0.31 0.08) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 5.83e-04 1.10e-04 Number of triplets: 1099 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.766 ( 5.786 -8.665 -4.401) 11.310 1.925 ( -2.744 4.985 0.267) 5.696 2.542 ( -8.599 0.535 -1.751) 8.792 3.266 ( 5.283 -0.528 0.241) 5.315 3.560 ( 1.016 -1.307 5.111) 5.372 3.826 ( -6.890 3.749 -4.550) 9.068 ======================= Grid point 235 (68/84) ======================= q-point: (-0.23 0.31 0.08) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 5.83e-04 1.10e-04 Number of triplets: 595 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.552 ( 7.289 -9.615 0.000) 12.066 1.959 ( 1.108 -1.448 0.000) 1.824 2.567 ( -2.883 -5.184 0.000) 5.932 3.206 ( 5.499 1.129 0.000) 5.613 3.559 ( 1.274 -1.714 0.000) 2.136 3.960 ( -10.743 5.440 -0.000) 12.042 ======================= Grid point 244 (69/84) ======================= q-point: ( 0.46 0.38 0.08) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 5.83e-04 1.10e-04 Number of triplets: 595 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.240 ( 0.000 7.148 4.142) 8.262 1.410 ( 0.000 18.762 3.630) 19.109 2.438 ( -0.000 -3.728 -9.232) 9.957 3.461 ( 0.000 -2.623 2.696) 3.762 3.510 ( 0.000 0.963 0.560) 1.114 3.756 ( -0.000 1.998 -5.347) 5.708 ======================= Grid point 245 (70/84) ======================= q-point: ( 0.54 0.38 0.08) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 5.83e-04 1.10e-04 Number of triplets: 1099 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.411 ( -5.182 9.069 2.635) 10.773 1.713 ( -6.553 18.879 2.792) 20.178 2.265 ( 1.409 -4.257 -9.980) 10.941 3.456 ( 1.553 -2.040 1.575) 3.009 3.529 ( 0.135 1.036 1.820) 2.099 3.726 ( -1.289 0.312 -3.941) 4.158 ======================= Grid point 246 (71/84) ======================= q-point: ( 0.62 0.38 0.08) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 5.83e-04 1.10e-04 Number of triplets: 1099 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.614 ( -6.627 9.439 1.130) 11.589 2.008 ( -3.439 3.607 2.473) 5.564 2.122 ( -4.512 5.915 -7.182) 10.340 3.411 ( 3.553 -2.121 0.356) 4.154 3.578 ( -1.040 0.724 3.869) 4.072 3.694 ( -1.377 -0.178 -4.413) 4.626 ======================= Grid point 247 (72/84) ======================= q-point: (-0.31 0.38 0.08) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 5.83e-04 1.10e-04 Number of triplets: 595 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.798 ( -5.589 8.159 -0.000) 9.889 1.900 ( 4.766 -7.772 0.000) 9.117 2.356 ( -11.761 8.809 -0.000) 14.694 3.340 ( 4.611 -1.840 0.000) 4.965 3.629 ( 1.048 -1.773 0.000) 2.059 3.684 ( -4.639 2.889 -0.000) 5.465 ======================= Grid point 258 (73/84) ======================= q-point: ( 0.54 0.46 0.08) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 5.83e-04 1.10e-04 Number of triplets: 595 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.305 ( 0.000 7.261 1.388) 7.393 1.468 ( -0.000 18.564 1.294) 18.609 2.223 ( -0.000 -3.424 -6.281) 7.154 3.498 ( 0.000 -0.833 0.566) 1.007 3.519 ( -0.000 1.018 0.187) 1.036 3.702 ( -0.000 -0.626 -0.396) 0.741 ======================= Grid point 259 (74/84) ======================= q-point: (-0.38 -0.54 0.08) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 5.83e-04 1.10e-04 Number of triplets: 595 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.442 ( -4.809 9.151 -0.000) 10.338 1.749 ( -7.213 19.565 -0.000) 20.853 2.127 ( 1.671 -4.969 0.000) 5.243 3.470 ( 2.624 -1.348 0.000) 2.950 3.554 ( -2.557 1.530 -0.000) 2.980 3.684 ( 0.443 -1.349 0.000) 1.420 ======================= Grid point 403 (75/84) ======================= q-point: ( 0.46 0.31 0.15) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 5.83e-04 1.10e-04 Number of triplets: 595 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.319 ( 0.000 9.976 6.992) 12.182 1.759 ( 0.000 16.120 4.305) 16.685 2.482 ( 0.000 0.375 0.397) 0.546 3.270 ( 0.000 -4.095 5.249) 6.658 3.521 ( 0.000 1.489 1.044) 1.818 4.035 ( -0.000 -0.551 -13.599) 13.611 ======================= Grid point 404 (76/84) ======================= q-point: ( 0.54 0.31 0.15) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 5.83e-04 1.10e-04 Number of triplets: 1099 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.545 ( -5.293 9.967 5.498) 12.554 1.948 ( -1.667 5.641 2.570) 6.419 2.463 ( -1.309 3.583 -7.154) 8.107 3.298 ( 0.156 -2.757 5.733) 6.363 3.526 ( 4.054 1.496 1.107) 4.461 3.897 ( -3.059 -1.816 -10.145) 10.751 ======================= Grid point 405 (77/84) ======================= q-point: ( 0.62 0.31 0.15) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 5.83e-04 1.10e-04 Number of triplets: 1099 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.780 ( -5.882 8.826 3.384) 11.133 1.956 ( 0.400 -5.394 -2.271) 5.866 2.458 ( -5.183 3.964 -8.115) 10.413 3.320 ( 1.639 -1.442 3.887) 4.458 3.503 ( 4.707 0.681 2.461) 5.355 3.831 ( -5.024 -0.908 -6.742) 8.457 ======================= Grid point 417 (78/84) ======================= q-point: ( 0.54 0.38 0.15) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 5.83e-04 1.10e-04 Number of triplets: 595 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.452 ( 0.000 10.241 4.344) 11.124 1.847 ( -0.000 14.824 3.229) 15.172 2.349 ( -0.000 -2.298 -10.028) 10.288 3.395 ( 0.000 -2.838 4.618) 5.421 3.541 ( 0.000 1.665 0.675) 1.797 3.782 ( -0.000 -0.103 -7.510) 7.510 ======================= Grid point 418 (79/84) ======================= q-point: ( 0.62 0.38 0.15) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 5.83e-04 1.10e-04 Number of triplets: 1099 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.643 ( -4.182 10.209 2.804) 11.383 1.984 ( -0.880 -0.806 0.399) 1.259 2.247 ( -2.477 6.015 -8.901) 11.025 3.403 ( 1.611 -2.209 2.877) 3.969 3.557 ( 1.801 1.284 1.686) 2.781 3.719 ( -2.742 -0.799 -5.255) 5.981 ======================= Grid point 419 (80/84) ======================= q-point: (-0.31 0.38 0.15) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 5.83e-04 1.10e-04 Number of triplets: 1099 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.831 ( -3.935 7.560 1.154) 8.600 1.872 ( 2.199 -7.467 -3.424) 8.504 2.323 ( -7.910 3.198 -2.749) 8.964 3.376 ( 3.808 -0.321 1.026) 3.957 3.581 ( 0.830 -0.563 3.939) 4.064 3.698 ( -4.107 0.690 -4.780) 6.340 ======================= Grid point 420 (81/84) ======================= q-point: (-0.23 0.38 0.15) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 5.83e-04 1.10e-04 Number of triplets: 595 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.692 ( 4.576 -9.880 0.000) 10.888 1.956 ( -1.352 4.035 -0.000) 4.256 2.402 ( -9.401 -3.975 -0.000) 10.207 3.338 ( 5.031 1.630 0.000) 5.289 3.584 ( 0.847 -1.943 0.000) 2.120 3.749 ( -6.873 2.456 -0.000) 7.298 ======================= Grid point 431 (82/84) ======================= q-point: ( 0.62 0.46 0.15) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 5.83e-04 1.10e-04 Number of triplets: 595 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.520 ( 0.000 10.409 1.469) 10.512 1.914 ( -0.000 15.616 2.431) 15.804 2.117 ( -0.000 -4.314 -7.420) 8.583 3.465 ( 0.000 -1.861 1.372) 2.312 3.552 ( -0.000 1.770 0.230) 1.784 3.679 ( -0.000 -1.378 -1.795) 2.263 ======================= Grid point 432 (83/84) ======================= q-point: (-0.31 -0.54 0.15) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 5.83e-04 1.10e-04 Number of triplets: 595 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.675 ( -3.783 10.288 -0.000) 10.961 1.975 ( 1.624 -7.883 0.000) 8.049 2.139 ( -5.229 11.704 -0.000) 12.819 3.434 ( 2.975 -1.416 0.000) 3.295 3.594 ( -2.795 1.879 -0.000) 3.368 3.646 ( 0.371 -1.917 0.000) 1.952 ======================= Grid point 605 (84/84) ======================= q-point: ( 0.69 0.46 0.23) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 5.83e-04 1.10e-04 Number of triplets: 595 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.764 ( 0.000 10.031 1.556) 10.151 1.901 ( -0.000 -8.583 -2.451) 8.926 2.229 ( -0.000 4.398 -3.910) 5.885 3.426 ( 0.000 -0.971 2.244) 2.445 3.598 ( -0.000 2.080 0.295) 2.100 3.640 ( -0.000 -1.922 -2.549) 3.192 =================== 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 10.0 204.225 204.225 204.225 -0.000 0.000 0.000 3/13182 20.0 75.577 75.577 75.577 -0.000 0.000 0.000 3/13182 30.0 39.572 39.572 39.572 -0.000 0.000 0.000 3/13182 40.0 25.118 25.118 25.118 -0.000 0.000 0.000 3/13182 50.0 18.188 18.188 18.188 -0.000 0.000 0.000 3/13182 60.0 14.274 14.274 14.274 -0.000 0.000 0.000 3/13182 70.0 11.784 11.784 11.784 -0.000 0.000 0.000 3/13182 80.0 10.060 10.060 10.060 -0.000 0.000 0.000 3/13182 90.0 8.794 8.794 8.794 -0.000 0.000 0.000 3/13182 100.0 7.822 7.822 7.822 -0.000 0.000 0.000 3/13182 110.0 7.051 7.051 7.051 -0.000 0.000 0.000 3/13182 120.0 6.423 6.423 6.423 -0.000 0.000 0.000 3/13182 130.0 5.901 5.901 5.901 -0.000 0.000 0.000 3/13182 140.0 5.460 5.460 5.460 -0.000 0.000 0.000 3/13182 150.0 5.081 5.081 5.081 -0.000 0.000 0.000 3/13182 160.0 4.753 4.753 4.753 -0.000 0.000 0.000 3/13182 170.0 4.466 4.466 4.466 -0.000 0.000 0.000 3/13182 180.0 4.212 4.212 4.212 -0.000 0.000 0.000 3/13182 190.0 3.985 3.985 3.985 -0.000 0.000 0.000 3/13182 200.0 3.783 3.783 3.783 -0.000 0.000 0.000 3/13182 210.0 3.600 3.600 3.600 -0.000 0.000 0.000 3/13182 220.0 3.434 3.434 3.434 -0.000 0.000 0.000 3/13182 230.0 3.283 3.283 3.283 -0.000 0.000 0.000 3/13182 240.0 3.145 3.145 3.145 -0.000 0.000 0.000 3/13182 250.0 3.018 3.018 3.018 -0.000 0.000 0.000 3/13182 260.0 2.901 2.901 2.901 -0.000 0.000 0.000 3/13182 270.0 2.793 2.793 2.793 -0.000 0.000 0.000 3/13182 280.0 2.692 2.692 2.692 -0.000 0.000 0.000 3/13182 290.0 2.599 2.599 2.599 -0.000 0.000 0.000 3/13182 300.0 2.512 2.512 2.512 -0.000 0.000 0.000 3/13182 310.0 2.431 2.431 2.431 -0.000 0.000 0.000 3/13182 320.0 2.355 2.355 2.355 -0.000 0.000 0.000 3/13182 330.0 2.283 2.283 2.283 -0.000 0.000 0.000 3/13182 340.0 2.216 2.216 2.216 -0.000 0.000 0.000 3/13182 350.0 2.152 2.152 2.152 -0.000 0.000 0.000 3/13182 360.0 2.092 2.092 2.092 -0.000 0.000 0.000 3/13182 370.0 2.036 2.036 2.036 -0.000 0.000 0.000 3/13182 380.0 1.982 1.982 1.982 -0.000 0.000 0.000 3/13182 390.0 1.931 1.931 1.931 -0.000 0.000 0.000 3/13182 400.0 1.883 1.883 1.883 -0.000 0.000 0.000 3/13182 410.0 1.837 1.837 1.837 -0.000 0.000 0.000 3/13182 420.0 1.793 1.793 1.793 -0.000 0.000 0.000 3/13182 430.0 1.752 1.752 1.752 -0.000 0.000 0.000 3/13182 440.0 1.712 1.712 1.712 -0.000 0.000 0.000 3/13182 450.0 1.674 1.674 1.674 -0.000 0.000 0.000 3/13182 460.0 1.638 1.638 1.638 -0.000 0.000 0.000 3/13182 470.0 1.603 1.603 1.603 -0.000 0.000 0.000 3/13182 480.0 1.569 1.569 1.569 -0.000 0.000 0.000 3/13182 490.0 1.537 1.537 1.537 -0.000 0.000 0.000 3/13182 500.0 1.507 1.507 1.507 -0.000 0.000 0.000 3/13182 510.0 1.477 1.477 1.477 -0.000 0.000 0.000 3/13182 520.0 1.449 1.449 1.449 -0.000 0.000 0.000 3/13182 530.0 1.422 1.422 1.422 -0.000 0.000 0.000 3/13182 540.0 1.395 1.395 1.395 -0.000 0.000 0.000 3/13182 550.0 1.370 1.370 1.370 -0.000 0.000 0.000 3/13182 560.0 1.345 1.345 1.345 -0.000 0.000 0.000 3/13182 570.0 1.322 1.322 1.322 -0.000 0.000 0.000 3/13182 580.0 1.299 1.299 1.299 -0.000 0.000 0.000 3/13182 590.0 1.277 1.277 1.277 -0.000 0.000 0.000 3/13182 600.0 1.256 1.256 1.256 -0.000 0.000 0.000 3/13182 610.0 1.235 1.235 1.235 -0.000 0.000 0.000 3/13182 620.0 1.215 1.215 1.215 -0.000 0.000 0.000 3/13182 630.0 1.196 1.196 1.196 -0.000 0.000 0.000 3/13182 640.0 1.178 1.178 1.178 -0.000 0.000 0.000 3/13182 650.0 1.159 1.159 1.159 -0.000 0.000 0.000 3/13182 660.0 1.142 1.142 1.142 -0.000 0.000 0.000 3/13182 670.0 1.125 1.125 1.125 -0.000 0.000 0.000 3/13182 680.0 1.108 1.108 1.108 -0.000 0.000 0.000 3/13182 690.0 1.092 1.092 1.092 -0.000 0.000 0.000 3/13182 700.0 1.077 1.077 1.077 -0.000 0.000 0.000 3/13182 710.0 1.062 1.062 1.062 -0.000 0.000 0.000 3/13182 720.0 1.047 1.047 1.047 -0.000 0.000 0.000 3/13182 730.0 1.033 1.033 1.033 -0.000 0.000 0.000 3/13182 740.0 1.019 1.019 1.019 -0.000 0.000 0.000 3/13182 750.0 1.005 1.005 1.005 -0.000 0.000 0.000 3/13182 760.0 0.992 0.992 0.992 -0.000 0.000 0.000 3/13182 770.0 0.979 0.979 0.979 -0.000 0.000 0.000 3/13182 780.0 0.967 0.967 0.967 -0.000 0.000 0.000 3/13182 790.0 0.954 0.954 0.954 -0.000 0.000 0.000 3/13182 800.0 0.942 0.942 0.942 -0.000 0.000 0.000 3/13182 810.0 0.931 0.931 0.931 -0.000 0.000 0.000 3/13182 820.0 0.920 0.920 0.920 -0.000 0.000 0.000 3/13182 830.0 0.908 0.908 0.908 -0.000 0.000 0.000 3/13182 840.0 0.898 0.898 0.898 -0.000 0.000 0.000 3/13182 850.0 0.887 0.887 0.887 -0.000 0.000 0.000 3/13182 860.0 0.877 0.877 0.877 -0.000 0.000 0.000 3/13182 870.0 0.867 0.867 0.867 -0.000 0.000 0.000 3/13182 880.0 0.857 0.857 0.857 -0.000 0.000 0.000 3/13182 890.0 0.847 0.847 0.847 -0.000 0.000 0.000 3/13182 900.0 0.838 0.838 0.838 -0.000 0.000 0.000 3/13182 910.0 0.829 0.829 0.829 -0.000 0.000 0.000 3/13182 920.0 0.820 0.820 0.820 -0.000 0.000 0.000 3/13182 930.0 0.811 0.811 0.811 -0.000 0.000 0.000 3/13182 940.0 0.802 0.802 0.802 -0.000 0.000 0.000 3/13182 950.0 0.794 0.794 0.794 -0.000 0.000 0.000 3/13182 960.0 0.786 0.786 0.786 -0.000 0.000 0.000 3/13182 970.0 0.778 0.778 0.778 -0.000 0.000 0.000 3/13182 980.0 0.770 0.770 0.770 -0.000 0.000 0.000 3/13182 990.0 0.762 0.762 0.762 -0.000 0.000 0.000 3/13182 1000.0 0.754 0.754 0.754 -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 05:23:28]------------------------- _ ___ _ __ __| | / _ \ '_ \ / _` | | __/ | | | (_| | \___|_| |_|\__,_|