----------------------------- ------- calculate fc2 ------- ----------------------------- _ _ __ | |__ ___ _ __ ___ _ __ _ _ | '_ \| '_ \ / _ \| '_ \ / _ \ | '_ \| | | | | |_) | | | | (_) | | | | (_) || |_) | |_| | | .__/|_| |_|\___/|_| |_|\___(_) .__/ \__, | |_| |_| |___/ 2.47.1 -------------------------[time 2026-01-08 05:13:03]------------------------- 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 3.660216980000000 3.660216980000000 b 3.660216980000000 0.000000000000000 3.660216980000000 c 3.660216980000000 3.660216980000000 0.000000000000000 Atomic positions (fractional): *1 Rb 0.00000000000000 0.00000000000000 0.00000000000000 85.468 *2 I 0.50000000000000 0.50000000000000 0.50000000000000 126.904 -------------------------------- unit cell --------------------------------- Lattice vectors: a 7.320433960000000 0.000000000000000 0.000000000000000 b 0.000000000000000 7.320433960000000 0.000000000000000 c 0.000000000000000 0.000000000000000 7.320433960000000 Atomic positions (fractional): *1 Rb 0.00000000000000 0.00000000000000 0.00000000000000 85.468 > 1 2 Rb 0.00000000000000 0.50000000000000 0.50000000000000 85.468 > 1 3 Rb 0.50000000000000 0.00000000000000 0.50000000000000 85.468 > 1 4 Rb 0.50000000000000 0.50000000000000 0.00000000000000 85.468 > 1 *5 I 0.50000000000000 0.00000000000000 0.00000000000000 126.904 > 2 6 I 0.50000000000000 0.50000000000000 0.50000000000000 126.904 > 2 7 I 0.00000000000000 0.00000000000000 0.50000000000000 126.904 > 2 8 I 0.00000000000000 0.50000000000000 0.00000000000000 126.904 > 2 -------------------------------- super cell -------------------------------- Lattice vectors: a 14.640867920000000 0.000000000000000 0.000000000000000 b 0.000000000000000 14.640867920000000 0.000000000000000 c 0.000000000000000 0.000000000000000 14.640867920000000 Atomic positions (fractional): *1 Rb 0.00000000000000 0.00000000000000 0.00000000000000 85.468 > 1 2 Rb 0.50000000000000 0.00000000000000 0.00000000000000 85.468 > 1 3 Rb 0.00000000000000 0.50000000000000 0.00000000000000 85.468 > 1 4 Rb 0.50000000000000 0.50000000000000 0.00000000000000 85.468 > 1 5 Rb 0.00000000000000 0.00000000000000 0.50000000000000 85.468 > 1 6 Rb 0.50000000000000 0.00000000000000 0.50000000000000 85.468 > 1 7 Rb 0.00000000000000 0.50000000000000 0.50000000000000 85.468 > 1 8 Rb 0.50000000000000 0.50000000000000 0.50000000000000 85.468 > 1 9 Rb 0.00000000000000 0.25000000000000 0.25000000000000 85.468 > 1 10 Rb 0.50000000000000 0.25000000000000 0.25000000000000 85.468 > 1 11 Rb 0.00000000000000 0.75000000000000 0.25000000000000 85.468 > 1 12 Rb 0.50000000000000 0.75000000000000 0.25000000000000 85.468 > 1 13 Rb 0.00000000000000 0.25000000000000 0.75000000000000 85.468 > 1 14 Rb 0.50000000000000 0.25000000000000 0.75000000000000 85.468 > 1 15 Rb 0.00000000000000 0.75000000000000 0.75000000000000 85.468 > 1 16 Rb 0.50000000000000 0.75000000000000 0.75000000000000 85.468 > 1 17 Rb 0.25000000000000 0.00000000000000 0.25000000000000 85.468 > 1 18 Rb 0.75000000000000 0.00000000000000 0.25000000000000 85.468 > 1 19 Rb 0.25000000000000 0.50000000000000 0.25000000000000 85.468 > 1 20 Rb 0.75000000000000 0.50000000000000 0.25000000000000 85.468 > 1 21 Rb 0.25000000000000 0.00000000000000 0.75000000000000 85.468 > 1 22 Rb 0.75000000000000 0.00000000000000 0.75000000000000 85.468 > 1 23 Rb 0.25000000000000 0.50000000000000 0.75000000000000 85.468 > 1 24 Rb 0.75000000000000 0.50000000000000 0.75000000000000 85.468 > 1 25 Rb 0.25000000000000 0.25000000000000 0.00000000000000 85.468 > 1 26 Rb 0.75000000000000 0.25000000000000 0.00000000000000 85.468 > 1 27 Rb 0.25000000000000 0.75000000000000 0.00000000000000 85.468 > 1 28 Rb 0.75000000000000 0.75000000000000 0.00000000000000 85.468 > 1 29 Rb 0.25000000000000 0.25000000000000 0.50000000000000 85.468 > 1 30 Rb 0.75000000000000 0.25000000000000 0.50000000000000 85.468 > 1 31 Rb 0.25000000000000 0.75000000000000 0.50000000000000 85.468 > 1 32 Rb 0.75000000000000 0.75000000000000 0.50000000000000 85.468 > 1 *33 I 0.25000000000000 0.00000000000000 0.00000000000000 126.904 > 2 34 I 0.75000000000000 0.00000000000000 0.00000000000000 126.904 > 2 35 I 0.25000000000000 0.50000000000000 0.00000000000000 126.904 > 2 36 I 0.75000000000000 0.50000000000000 0.00000000000000 126.904 > 2 37 I 0.25000000000000 0.00000000000000 0.50000000000000 126.904 > 2 38 I 0.75000000000000 0.00000000000000 0.50000000000000 126.904 > 2 39 I 0.25000000000000 0.50000000000000 0.50000000000000 126.904 > 2 40 I 0.75000000000000 0.50000000000000 0.50000000000000 126.904 > 2 41 I 0.25000000000000 0.25000000000000 0.25000000000000 126.904 > 2 42 I 0.75000000000000 0.25000000000000 0.25000000000000 126.904 > 2 43 I 0.25000000000000 0.75000000000000 0.25000000000000 126.904 > 2 44 I 0.75000000000000 0.75000000000000 0.25000000000000 126.904 > 2 45 I 0.25000000000000 0.25000000000000 0.75000000000000 126.904 > 2 46 I 0.75000000000000 0.25000000000000 0.75000000000000 126.904 > 2 47 I 0.25000000000000 0.75000000000000 0.75000000000000 126.904 > 2 48 I 0.75000000000000 0.75000000000000 0.75000000000000 126.904 > 2 49 I 0.00000000000000 0.00000000000000 0.25000000000000 126.904 > 2 50 I 0.50000000000000 0.00000000000000 0.25000000000000 126.904 > 2 51 I 0.00000000000000 0.50000000000000 0.25000000000000 126.904 > 2 52 I 0.50000000000000 0.50000000000000 0.25000000000000 126.904 > 2 53 I 0.00000000000000 0.00000000000000 0.75000000000000 126.904 > 2 54 I 0.50000000000000 0.00000000000000 0.75000000000000 126.904 > 2 55 I 0.00000000000000 0.50000000000000 0.75000000000000 126.904 > 2 56 I 0.50000000000000 0.50000000000000 0.75000000000000 126.904 > 2 57 I 0.00000000000000 0.25000000000000 0.00000000000000 126.904 > 2 58 I 0.50000000000000 0.25000000000000 0.00000000000000 126.904 > 2 59 I 0.00000000000000 0.75000000000000 0.00000000000000 126.904 > 2 60 I 0.50000000000000 0.75000000000000 0.00000000000000 126.904 > 2 61 I 0.00000000000000 0.25000000000000 0.50000000000000 126.904 > 2 62 I 0.50000000000000 0.25000000000000 0.50000000000000 126.904 > 2 63 I 0.00000000000000 0.75000000000000 0.50000000000000 126.904 > 2 64 I 0.50000000000000 0.75000000000000 0.50000000000000 126.904 > 2 ---------------------------------------------------------------------------- NAC parameters were read from "phonopy_mlp_eval_fc2_dataset.yaml.xz". --------------------------- Dielectric constant ---------------------------- 2.8622739 0.0000000 0.0000000 0.0000000 2.8622739 0.0000000 0.0000000 0.0000000 2.8622739 -------------------------- Born effective charges -------------------------- 1 Rb 1.1576134 0.0000000 0.0000000 0.0000000 1.1576134 0.0000000 0.0000000 0.0000000 1.1576134 2 I -1.1576134 0.0000000 0.0000000 0.0000000 -1.1576134 0.0000000 0.0000000 0.0000000 -1.1576134 ---------------------------------------------------------------------------- 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 05:13:05]------------------------- _ ___ _ __ __| | / _ \ '_ \ / _` | | __/ | | | (_| | \___|_| |_|\__,_| ---------------------------- ------ calculate fc3 ------- ---------------------------- _ _____ _ __ | |__ ___ _ __ ___|___ / _ __ _ _ | '_ \| '_ \ / _ \| '_ \ / _ \ |_ \| '_ \| | | | | |_) | | | | (_) | | | | (_) |__) | |_) | |_| | | .__/|_| |_|\___/|_| |_|\___/____/| .__/ \__, | |_| |_| |___/ 3.23.0 -------------------------[time 2026-01-08 05:13:06]------------------------- 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 3.660216980000000 3.660216980000000 b 3.660216980000000 0.000000000000000 3.660216980000000 c 3.660216980000000 3.660216980000000 0.000000000000000 Atomic positions (fractional): 1 Rb 0.00000000000000 0.00000000000000 0.00000000000000 85.468 2 I 0.50000000000000 0.50000000000000 0.50000000000000 126.904 -------------------------------- supercell --------------------------------- Lattice vectors: a 14.640867920000000 0.000000000000000 0.000000000000000 b 0.000000000000000 14.640867920000000 0.000000000000000 c 0.000000000000000 0.000000000000000 14.640867920000000 Atomic positions (fractional): 1 Rb 0.00000000000000 0.00000000000000 0.00000000000000 85.468 > 1 2 Rb 0.50000000000000 0.00000000000000 0.00000000000000 85.468 > 1 3 Rb 0.00000000000000 0.50000000000000 0.00000000000000 85.468 > 1 4 Rb 0.50000000000000 0.50000000000000 0.00000000000000 85.468 > 1 5 Rb 0.00000000000000 0.00000000000000 0.50000000000000 85.468 > 1 6 Rb 0.50000000000000 0.00000000000000 0.50000000000000 85.468 > 1 7 Rb 0.00000000000000 0.50000000000000 0.50000000000000 85.468 > 1 8 Rb 0.50000000000000 0.50000000000000 0.50000000000000 85.468 > 1 9 Rb 0.00000000000000 0.25000000000000 0.25000000000000 85.468 > 1 10 Rb 0.50000000000000 0.25000000000000 0.25000000000000 85.468 > 1 11 Rb 0.00000000000000 0.75000000000000 0.25000000000000 85.468 > 1 12 Rb 0.50000000000000 0.75000000000000 0.25000000000000 85.468 > 1 13 Rb 0.00000000000000 0.25000000000000 0.75000000000000 85.468 > 1 14 Rb 0.50000000000000 0.25000000000000 0.75000000000000 85.468 > 1 15 Rb 0.00000000000000 0.75000000000000 0.75000000000000 85.468 > 1 16 Rb 0.50000000000000 0.75000000000000 0.75000000000000 85.468 > 1 17 Rb 0.25000000000000 0.00000000000000 0.25000000000000 85.468 > 1 18 Rb 0.75000000000000 0.00000000000000 0.25000000000000 85.468 > 1 19 Rb 0.25000000000000 0.50000000000000 0.25000000000000 85.468 > 1 20 Rb 0.75000000000000 0.50000000000000 0.25000000000000 85.468 > 1 21 Rb 0.25000000000000 0.00000000000000 0.75000000000000 85.468 > 1 22 Rb 0.75000000000000 0.00000000000000 0.75000000000000 85.468 > 1 23 Rb 0.25000000000000 0.50000000000000 0.75000000000000 85.468 > 1 24 Rb 0.75000000000000 0.50000000000000 0.75000000000000 85.468 > 1 25 Rb 0.25000000000000 0.25000000000000 0.00000000000000 85.468 > 1 26 Rb 0.75000000000000 0.25000000000000 0.00000000000000 85.468 > 1 27 Rb 0.25000000000000 0.75000000000000 0.00000000000000 85.468 > 1 28 Rb 0.75000000000000 0.75000000000000 0.00000000000000 85.468 > 1 29 Rb 0.25000000000000 0.25000000000000 0.50000000000000 85.468 > 1 30 Rb 0.75000000000000 0.25000000000000 0.50000000000000 85.468 > 1 31 Rb 0.25000000000000 0.75000000000000 0.50000000000000 85.468 > 1 32 Rb 0.75000000000000 0.75000000000000 0.50000000000000 85.468 > 1 33 I 0.25000000000000 0.00000000000000 0.00000000000000 126.904 > 33 34 I 0.75000000000000 0.00000000000000 0.00000000000000 126.904 > 33 35 I 0.25000000000000 0.50000000000000 0.00000000000000 126.904 > 33 36 I 0.75000000000000 0.50000000000000 0.00000000000000 126.904 > 33 37 I 0.25000000000000 0.00000000000000 0.50000000000000 126.904 > 33 38 I 0.75000000000000 0.00000000000000 0.50000000000000 126.904 > 33 39 I 0.25000000000000 0.50000000000000 0.50000000000000 126.904 > 33 40 I 0.75000000000000 0.50000000000000 0.50000000000000 126.904 > 33 41 I 0.25000000000000 0.25000000000000 0.25000000000000 126.904 > 33 42 I 0.75000000000000 0.25000000000000 0.25000000000000 126.904 > 33 43 I 0.25000000000000 0.75000000000000 0.25000000000000 126.904 > 33 44 I 0.75000000000000 0.75000000000000 0.25000000000000 126.904 > 33 45 I 0.25000000000000 0.25000000000000 0.75000000000000 126.904 > 33 46 I 0.75000000000000 0.25000000000000 0.75000000000000 126.904 > 33 47 I 0.25000000000000 0.75000000000000 0.75000000000000 126.904 > 33 48 I 0.75000000000000 0.75000000000000 0.75000000000000 126.904 > 33 49 I 0.00000000000000 0.00000000000000 0.25000000000000 126.904 > 33 50 I 0.50000000000000 0.00000000000000 0.25000000000000 126.904 > 33 51 I 0.00000000000000 0.50000000000000 0.25000000000000 126.904 > 33 52 I 0.50000000000000 0.50000000000000 0.25000000000000 126.904 > 33 53 I 0.00000000000000 0.00000000000000 0.75000000000000 126.904 > 33 54 I 0.50000000000000 0.00000000000000 0.75000000000000 126.904 > 33 55 I 0.00000000000000 0.50000000000000 0.75000000000000 126.904 > 33 56 I 0.50000000000000 0.50000000000000 0.75000000000000 126.904 > 33 57 I 0.00000000000000 0.25000000000000 0.00000000000000 126.904 > 33 58 I 0.50000000000000 0.25000000000000 0.00000000000000 126.904 > 33 59 I 0.00000000000000 0.75000000000000 0.00000000000000 126.904 > 33 60 I 0.50000000000000 0.75000000000000 0.00000000000000 126.904 > 33 61 I 0.00000000000000 0.25000000000000 0.50000000000000 126.904 > 33 62 I 0.50000000000000 0.25000000000000 0.50000000000000 126.904 > 33 63 I 0.00000000000000 0.75000000000000 0.50000000000000 126.904 > 33 64 I 0.50000000000000 0.75000000000000 0.50000000000000 126.904 > 33 ---------------------------------------------------------------------------- NAC parameters were read from "phono3py_mlp_eval_fc3_disp.yaml.xz". --------------------------- Dielectric constant ---------------------------- 2.8622739 0.0000000 0.0000000 0.0000000 2.8622739 0.0000000 0.0000000 0.0000000 2.8622739 -------------------------- Born effective charges -------------------------- 1 Rb 1.1576134 0.0000000 0.0000000 0.0000000 1.1576134 0.0000000 0.0000000 0.0000000 1.1576134 2 I -1.1576134 0.0000000 0.0000000 0.0000000 -1.1576134 0.0000000 0.0000000 0.0000000 -1.1576134 ---------------------------------------------------------------------------- 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 (zzz) -0.00000000 (zzz) -0.00000000 (zzz) fc3 was written into "fc3.hdf5". Max drift of fc2: -0.00000000 (xx) -0.00000000 (xx) fc2 was written into "fc2.hdf5". --------------------------- Calculation settings --------------------------- Non-analytical term correction (NAC): True NAC unit conversion factor: 14.39965 BZ integration: Tetrahedron-method Temperatures: 0.0 300.0 Cutoff frequency: 0.01 Frequency conversion factor to THz: 15.63330 ----------- None of ph-ph interaction calculation was performed. ----------- Summary of calculation was written in "phono3py.yaml". -------------------------[time 2026-01-08 05:13:07]------------------------- _ ___ _ __ __| | / _ \ '_ \ / _` | | __/ | | | (_| | \___|_| |_|\__,_| ---------------------------- ------ calculate LTC ------- ---------------------------- _ _____ _ __ | |__ ___ _ __ ___|___ / _ __ _ _ | '_ \| '_ \ / _ \| '_ \ / _ \ |_ \| '_ \| | | | | |_) | | | | (_) | | | | (_) |__) | |_) | |_| | | .__/|_| |_|\___/|_| |_|\___/____/| .__/ \__, | |_| |_| |___/ 3.23.0 -------------------------[time 2026-01-08 05:13:07]------------------------- 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 3.660216980000000 3.660216980000000 b 3.660216980000000 0.000000000000000 3.660216980000000 c 3.660216980000000 3.660216980000000 0.000000000000000 Atomic positions (fractional): 1 Rb 0.00000000000000 0.00000000000000 0.00000000000000 85.468 2 I 0.50000000000000 0.50000000000000 0.50000000000000 126.904 -------------------------------- supercell --------------------------------- Lattice vectors: a 14.640867920000000 0.000000000000000 0.000000000000000 b 0.000000000000000 14.640867920000000 0.000000000000000 c 0.000000000000000 0.000000000000000 14.640867920000000 Atomic positions (fractional): 1 Rb 0.00000000000000 0.00000000000000 0.00000000000000 85.468 > 1 2 Rb 0.50000000000000 0.00000000000000 0.00000000000000 85.468 > 1 3 Rb 0.00000000000000 0.50000000000000 0.00000000000000 85.468 > 1 4 Rb 0.50000000000000 0.50000000000000 0.00000000000000 85.468 > 1 5 Rb 0.00000000000000 0.00000000000000 0.50000000000000 85.468 > 1 6 Rb 0.50000000000000 0.00000000000000 0.50000000000000 85.468 > 1 7 Rb 0.00000000000000 0.50000000000000 0.50000000000000 85.468 > 1 8 Rb 0.50000000000000 0.50000000000000 0.50000000000000 85.468 > 1 9 Rb 0.00000000000000 0.25000000000000 0.25000000000000 85.468 > 1 10 Rb 0.50000000000000 0.25000000000000 0.25000000000000 85.468 > 1 11 Rb 0.00000000000000 0.75000000000000 0.25000000000000 85.468 > 1 12 Rb 0.50000000000000 0.75000000000000 0.25000000000000 85.468 > 1 13 Rb 0.00000000000000 0.25000000000000 0.75000000000000 85.468 > 1 14 Rb 0.50000000000000 0.25000000000000 0.75000000000000 85.468 > 1 15 Rb 0.00000000000000 0.75000000000000 0.75000000000000 85.468 > 1 16 Rb 0.50000000000000 0.75000000000000 0.75000000000000 85.468 > 1 17 Rb 0.25000000000000 0.00000000000000 0.25000000000000 85.468 > 1 18 Rb 0.75000000000000 0.00000000000000 0.25000000000000 85.468 > 1 19 Rb 0.25000000000000 0.50000000000000 0.25000000000000 85.468 > 1 20 Rb 0.75000000000000 0.50000000000000 0.25000000000000 85.468 > 1 21 Rb 0.25000000000000 0.00000000000000 0.75000000000000 85.468 > 1 22 Rb 0.75000000000000 0.00000000000000 0.75000000000000 85.468 > 1 23 Rb 0.25000000000000 0.50000000000000 0.75000000000000 85.468 > 1 24 Rb 0.75000000000000 0.50000000000000 0.75000000000000 85.468 > 1 25 Rb 0.25000000000000 0.25000000000000 0.00000000000000 85.468 > 1 26 Rb 0.75000000000000 0.25000000000000 0.00000000000000 85.468 > 1 27 Rb 0.25000000000000 0.75000000000000 0.00000000000000 85.468 > 1 28 Rb 0.75000000000000 0.75000000000000 0.00000000000000 85.468 > 1 29 Rb 0.25000000000000 0.25000000000000 0.50000000000000 85.468 > 1 30 Rb 0.75000000000000 0.25000000000000 0.50000000000000 85.468 > 1 31 Rb 0.25000000000000 0.75000000000000 0.50000000000000 85.468 > 1 32 Rb 0.75000000000000 0.75000000000000 0.50000000000000 85.468 > 1 33 I 0.25000000000000 0.00000000000000 0.00000000000000 126.904 > 33 34 I 0.75000000000000 0.00000000000000 0.00000000000000 126.904 > 33 35 I 0.25000000000000 0.50000000000000 0.00000000000000 126.904 > 33 36 I 0.75000000000000 0.50000000000000 0.00000000000000 126.904 > 33 37 I 0.25000000000000 0.00000000000000 0.50000000000000 126.904 > 33 38 I 0.75000000000000 0.00000000000000 0.50000000000000 126.904 > 33 39 I 0.25000000000000 0.50000000000000 0.50000000000000 126.904 > 33 40 I 0.75000000000000 0.50000000000000 0.50000000000000 126.904 > 33 41 I 0.25000000000000 0.25000000000000 0.25000000000000 126.904 > 33 42 I 0.75000000000000 0.25000000000000 0.25000000000000 126.904 > 33 43 I 0.25000000000000 0.75000000000000 0.25000000000000 126.904 > 33 44 I 0.75000000000000 0.75000000000000 0.25000000000000 126.904 > 33 45 I 0.25000000000000 0.25000000000000 0.75000000000000 126.904 > 33 46 I 0.75000000000000 0.25000000000000 0.75000000000000 126.904 > 33 47 I 0.25000000000000 0.75000000000000 0.75000000000000 126.904 > 33 48 I 0.75000000000000 0.75000000000000 0.75000000000000 126.904 > 33 49 I 0.00000000000000 0.00000000000000 0.25000000000000 126.904 > 33 50 I 0.50000000000000 0.00000000000000 0.25000000000000 126.904 > 33 51 I 0.00000000000000 0.50000000000000 0.25000000000000 126.904 > 33 52 I 0.50000000000000 0.50000000000000 0.25000000000000 126.904 > 33 53 I 0.00000000000000 0.00000000000000 0.75000000000000 126.904 > 33 54 I 0.50000000000000 0.00000000000000 0.75000000000000 126.904 > 33 55 I 0.00000000000000 0.50000000000000 0.75000000000000 126.904 > 33 56 I 0.50000000000000 0.50000000000000 0.75000000000000 126.904 > 33 57 I 0.00000000000000 0.25000000000000 0.00000000000000 126.904 > 33 58 I 0.50000000000000 0.25000000000000 0.00000000000000 126.904 > 33 59 I 0.00000000000000 0.75000000000000 0.00000000000000 126.904 > 33 60 I 0.50000000000000 0.75000000000000 0.00000000000000 126.904 > 33 61 I 0.00000000000000 0.25000000000000 0.50000000000000 126.904 > 33 62 I 0.50000000000000 0.25000000000000 0.50000000000000 126.904 > 33 63 I 0.00000000000000 0.75000000000000 0.50000000000000 126.904 > 33 64 I 0.50000000000000 0.75000000000000 0.50000000000000 126.904 > 33 ---------------------------------------------------------------------------- NAC parameters were read from "phono3py.yaml". --------------------------- Dielectric constant ---------------------------- 2.8622739 0.0000000 0.0000000 0.0000000 2.8622739 0.0000000 0.0000000 0.0000000 2.8622739 -------------------------- Born effective charges -------------------------- 1 Rb 1.1576134 0.0000000 0.0000000 0.0000000 1.1576134 0.0000000 0.0000000 0.0000000 1.1576134 2 I -1.1576134 0.0000000 0.0000000 0.0000000 -1.1576134 0.0000000 0.0000000 0.0000000 -1.1576134 ---------------------------------------------------------------------------- fc3 was read from "fc3.hdf5". fc2 was read from "fc2.hdf5". ----------------------------- Force constants ------------------------------ Max drift of fc3: -0.00000000 (zzz) -0.00000000 (zzz) -0.00000000 (zzz) Max drift of fc2: -0.00000000 (yy) -0.00000000 (yy) --------------------------- Calculation settings --------------------------- Non-analytical term correction (NAC): True NAC unit conversion factor: 14.39965 BZ integration: Tetrahedron-method Temperature: 0.0 10.0 20.0 30.0 40.0 ... 1000.0 Cutoff frequency: 0.01 Frequency conversion factor to THz: 15.63330 Length for sampling mesh generation: 50.00 Generating grid system ... [ 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: 0.90, Number of G-points: 307, Lambda: 0.16 Running harmonic phonon calculations... -------------------- Lattice thermal conductivity (RTA) -------------------- ======================= Grid point 0 (1/72) ======================= q-point: ( 0.00 0.00 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.10e-04 0.00e+00 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 2.162 ( 0.000 0.000 0.000) 0.000 2.162 ( 0.000 0.000 0.000) 0.000 2.162 ( 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: 1.10e-04 0.00e+00 Number of triplets: 182 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.308 ( -8.941 8.941 8.941) 15.486 0.308 ( -8.941 8.941 8.941) 15.486 0.410 ( -11.891 11.891 11.891) 20.595 2.145 ( 1.005 -1.005 -1.005) 1.741 2.145 ( 1.005 -1.005 -1.005) 1.741 2.944 ( 1.380 -1.380 -1.380) 2.390 ======================= Grid point 2 (3/72) ======================= q-point: ( 0.17 0.00 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.10e-04 0.00e+00 Number of triplets: 189 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.608 ( -8.581 8.581 8.581) 14.863 0.608 ( -8.581 8.581 8.581) 14.863 0.808 ( -11.360 11.360 11.360) 19.676 2.097 ( 1.765 -1.765 -1.765) 3.056 2.097 ( 1.765 -1.765 -1.765) 3.056 2.878 ( 2.421 -2.421 -2.421) 4.193 ======================= Grid point 3 (4/72) ======================= q-point: ( 0.25 0.00 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.10e-04 0.00e+00 Number of triplets: 182 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.892 ( -8.002 8.002 8.002) 13.859 0.892 ( -8.002 8.002 8.002) 13.859 1.180 ( -10.347 10.347 10.347) 17.922 2.026 ( 2.329 -2.329 -2.329) 4.034 2.026 ( 2.329 -2.329 -2.329) 4.034 2.783 ( 3.046 -3.046 -3.046) 5.275 ======================= Grid point 4 (5/72) ======================= q-point: ( 0.33 0.00 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.10e-04 0.00e+00 Number of triplets: 189 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.151 ( -7.138 7.138 7.138) 12.363 1.151 ( -7.138 7.138 7.138) 12.363 1.507 ( -8.636 8.636 8.636) 14.958 1.937 ( 2.913 -2.913 -2.913) 5.045 1.937 ( 2.913 -2.913 -2.913) 5.045 2.674 ( 3.309 -3.309 -3.309) 5.732 ======================= Grid point 5 (6/72) ======================= q-point: ( 0.42 0.00 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.10e-04 0.00e+00 Number of triplets: 182 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.372 ( -5.536 5.536 5.536) 9.588 1.372 ( -5.536 5.536 5.536) 9.588 1.756 ( -5.602 5.602 5.602) 9.702 1.830 ( 3.243 -3.243 -3.243) 5.618 1.830 ( 3.243 -3.243 -3.243) 5.618 2.566 ( 2.755 -2.755 -2.755) 4.771 ======================= Grid point 6 (7/72) ======================= q-point: (-0.50 0.00 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.10e-04 0.00e+00 Number of triplets: 98 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.487 ( -0.000 0.000 0.000) 0.000 1.487 ( -0.000 0.000 0.000) 0.000 1.754 ( 0.000 -0.000 -0.000) 0.000 1.754 ( 0.000 -0.000 -0.000) 0.000 1.859 ( -0.000 0.000 0.000) 0.000 2.512 ( -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: 1.10e-04 0.00e+00 Number of triplets: 159 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.197 ( 0.000 -0.000 8.263) 8.263 0.197 ( 0.000 -0.000 8.263) 8.263 0.623 ( 0.000 -0.000 26.444) 26.444 2.170 ( 0.000 -0.000 0.614) 0.614 2.170 ( 0.000 -0.000 0.614) 0.614 2.889 ( -0.000 0.000 -6.846) 6.846 ======================= Grid point 15 (9/72) ======================= q-point: ( 0.17 0.08 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.10e-04 0.00e+00 Number of triplets: 468 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.407 ( -8.925 8.925 5.230) 13.662 0.454 ( -11.556 11.556 5.277) 17.173 0.932 ( -1.567 1.567 24.122) 24.223 2.123 ( 3.608 -3.608 -0.057) 5.103 2.160 ( 1.592 -1.592 0.884) 2.419 2.821 ( -1.480 1.480 -8.942) 9.184 ======================= Grid point 16 (10/72) ======================= q-point: ( 0.25 0.08 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.10e-04 0.00e+00 Number of triplets: 474 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.677 ( -10.200 10.200 3.368) 14.812 0.781 ( -11.807 11.807 4.842) 17.385 1.234 ( -2.618 2.618 20.405) 20.738 2.026 ( 3.533 -3.533 -2.328) 5.513 2.119 ( 2.908 -2.908 1.128) 4.265 2.745 ( -0.669 0.669 -8.767) 8.818 ======================= Grid point 17 (11/72) ======================= q-point: ( 0.33 0.08 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.10e-04 0.00e+00 Number of triplets: 468 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.941 ( -10.118 10.118 2.250) 14.485 1.092 ( -10.082 10.082 5.604) 15.320 1.506 ( -3.318 3.318 14.817) 15.542 1.915 ( 2.803 -2.803 -4.073) 5.684 2.053 ( 4.066 -4.066 1.133) 5.861 2.654 ( 0.355 -0.355 -7.735) 7.751 ======================= Grid point 18 (12/72) ======================= q-point: ( 0.42 0.08 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.10e-04 0.00e+00 Number of triplets: 474 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.185 ( -9.302 9.302 1.405) 13.231 1.358 ( -6.997 6.997 6.212) 11.684 1.678 ( -2.248 2.248 -0.630) 3.241 1.843 ( 0.946 -0.946 3.571) 3.814 1.959 ( 5.171 -5.171 0.783) 7.355 2.557 ( 0.922 -0.922 -6.231) 6.366 ======================= Grid point 19 (13/72) ======================= q-point: ( 0.50 0.08 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.10e-04 0.00e+00 Number of triplets: 468 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.388 ( -7.223 7.223 0.612) 10.233 1.472 ( 0.915 -0.915 -4.201) 4.395 1.683 ( -4.651 4.651 -1.416) 6.729 1.839 ( 5.590 -5.590 0.222) 7.908 1.916 ( 0.809 -0.809 6.370) 6.472 2.487 ( -0.282 0.282 -3.652) 3.674 ======================= Grid point 20 (14/72) ======================= q-point: (-0.42 0.08 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.10e-04 0.00e+00 Number of triplets: 474 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.306 ( 3.131 -3.131 -12.791) 13.536 1.484 ( 0.776 -0.776 -0.212) 1.117 1.751 ( 0.361 -0.361 -0.261) 0.573 1.774 ( -0.285 0.285 -0.881) 0.969 1.930 ( 2.043 -2.043 6.629) 7.231 2.503 ( -3.292 3.292 -1.134) 4.792 ======================= Grid point 21 (15/72) ======================= q-point: (-0.33 0.08 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.10e-04 0.00e+00 Number of triplets: 468 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.067 ( 3.635 -3.635 -15.423) 16.257 1.353 ( 8.458 -8.458 -0.738) 11.984 1.635 ( 7.815 -7.815 -4.162) 11.810 1.814 ( -4.715 4.715 -0.674) 6.703 2.016 ( -0.242 0.242 8.557) 8.564 2.589 ( -4.924 4.924 -1.057) 7.043 ======================= Grid point 22 (16/72) ======================= q-point: (-0.25 0.08 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.10e-04 0.00e+00 Number of triplets: 474 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.796 ( 4.149 -4.149 -16.278) 17.303 1.123 ( 10.566 -10.566 -0.930) 14.971 1.370 ( 11.164 -11.164 -3.665) 16.208 1.915 ( -4.679 4.679 -0.776) 6.663 2.106 ( 0.429 -0.429 7.475) 7.500 2.692 ( -5.293 5.293 -1.525) 7.639 ======================= Grid point 23 (17/72) ======================= q-point: (-0.17 0.08 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.10e-04 0.00e+00 Number of triplets: 468 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.515 ( 5.023 -5.023 -14.103) 15.791 0.859 ( 11.688 -11.688 -0.796) 16.548 1.055 ( 13.411 -13.411 -2.199) 19.094 2.008 ( -4.052 4.052 -0.464) 5.750 2.163 ( 0.765 -0.765 4.864) 4.983 2.792 ( -4.863 4.863 -1.277) 6.995 ======================= Grid point 24 (18/72) ======================= q-point: (-0.08 0.08 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.10e-04 0.00e+00 Number of triplets: 279 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.284 ( 6.227 -6.227 0.000) 8.806 0.579 ( 12.395 -12.395 0.000) 17.530 0.717 ( 14.969 -14.969 0.000) 21.169 2.087 ( -3.098 3.098 0.000) 4.382 2.177 ( 0.619 -0.619 0.000) 0.875 2.882 ( -3.632 3.632 0.000) 5.137 ======================= Grid point 27 (19/72) ======================= q-point: ( 0.17 0.17 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.10e-04 0.00e+00 Number of triplets: 163 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.369 ( 0.000 -0.000 6.702) 6.702 0.369 ( 0.000 -0.000 6.702) 6.702 1.185 ( 0.000 -0.000 22.528) 22.528 2.188 ( 0.000 -0.000 0.924) 0.924 2.188 ( 0.000 -0.000 0.924) 0.924 2.663 ( -0.000 0.000 -12.840) 12.840 ======================= Grid point 28 (20/72) ======================= q-point: ( 0.25 0.17 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.10e-04 0.00e+00 Number of triplets: 468 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.524 ( -6.764 6.764 4.709) 10.661 0.571 ( -10.056 10.056 4.801) 15.010 1.432 ( -0.593 0.593 19.184) 19.203 2.118 ( 5.459 -5.459 -0.883) 7.771 2.182 ( 1.474 -1.474 0.985) 2.305 2.564 ( -3.844 3.844 -12.745) 13.856 ======================= Grid point 29 (21/72) ======================= q-point: ( 0.33 0.17 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.10e-04 0.00e+00 Number of triplets: 476 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.751 ( -8.980 8.980 2.946) 13.037 0.881 ( -12.172 12.172 3.887) 17.648 1.631 ( -0.315 0.315 12.419) 12.427 1.970 ( 4.800 -4.800 -2.116) 7.111 2.144 ( 2.813 -2.813 0.959) 4.092 2.519 ( -3.046 3.046 -9.856) 10.757 ======================= Grid point 30 (22/72) ======================= q-point: ( 0.42 0.17 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.10e-04 0.00e+00 Number of triplets: 468 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.989 ( -9.376 9.376 1.827) 13.385 1.198 ( -11.478 11.478 3.923) 16.699 1.649 ( 2.372 -2.372 -5.852) 6.746 1.937 ( 0.966 -0.966 8.326) 8.438 2.075 ( 4.142 -4.142 0.715) 5.900 2.471 ( -1.399 1.399 -7.352) 7.613 ======================= Grid point 31 (23/72) ======================= q-point: ( 0.50 0.17 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.10e-04 0.00e+00 Number of triplets: 476 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.213 ( -8.711 8.711 1.016) 12.361 1.433 ( -0.325 0.325 -4.651) 4.674 1.526 ( -6.239 6.239 -3.516) 9.498 1.971 ( 5.419 -5.419 0.308) 7.670 2.019 ( 1.017 -1.017 7.615) 7.750 2.422 ( -0.838 0.838 -5.112) 5.248 ======================= Grid point 32 (24/72) ======================= q-point: (-0.42 0.17 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.10e-04 0.00e+00 Number of triplets: 468 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.235 ( 3.688 -3.688 -13.229) 14.220 1.399 ( -6.621 6.621 0.319) 9.369 1.718 ( -5.458 5.458 1.952) 7.961 1.840 ( 5.890 -5.890 -0.070) 8.330 2.050 ( 2.184 -2.184 5.661) 6.448 2.408 ( -2.335 2.335 -3.538) 4.840 ======================= Grid point 33 (25/72) ======================= q-point: (-0.33 0.17 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.10e-04 0.00e+00 Number of triplets: 476 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.992 ( 4.313 -4.313 -12.993) 14.354 1.479 ( 1.346 -1.346 -0.213) 1.915 1.739 ( 3.711 -3.711 -1.464) 5.449 1.745 ( 0.630 -0.630 -0.262) 0.928 2.108 ( -0.290 0.290 8.274) 8.284 2.444 ( -4.647 4.647 -4.221) 7.811 ======================= Grid point 34 (26/72) ======================= q-point: (-0.25 0.17 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.10e-04 0.00e+00 Number of triplets: 468 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.753 ( 5.211 -5.211 -9.395) 11.940 1.341 ( 8.780 -8.780 -0.300) 12.421 1.571 ( 8.754 -8.754 -1.430) 12.462 1.802 ( -4.424 4.424 -0.299) 6.264 2.197 ( 0.513 -0.513 6.151) 6.194 2.526 ( -6.463 6.463 -3.423) 9.760 ======================= Grid point 35 (27/72) ======================= q-point: (-0.17 0.17 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.10e-04 0.00e+00 Number of triplets: 280 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.564 ( 5.978 -5.978 0.000) 8.454 1.112 ( 10.795 -10.795 0.000) 15.267 1.329 ( 11.544 -11.544 0.000) 16.325 1.906 ( -4.595 4.595 0.000) 6.498 2.214 ( 0.953 -0.953 0.000) 1.347 2.654 ( -6.204 6.204 0.000) 8.774 ======================= Grid point 40 (28/72) ======================= q-point: ( 0.25 0.25 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.10e-04 0.00e+00 Number of triplets: 159 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.498 ( 0.000 -0.000 4.641) 4.641 0.498 ( 0.000 -0.000 4.641) 4.641 1.625 ( 0.000 -0.000 15.231) 15.231 2.209 ( 0.000 -0.000 0.852) 0.852 2.209 ( 0.000 -0.000 0.852) 0.852 2.327 ( -0.000 0.000 -15.545) 15.545 ======================= Grid point 41 (29/72) ======================= q-point: ( 0.33 0.25 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.10e-04 0.00e+00 Number of triplets: 468 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.614 ( -5.692 5.692 3.191) 8.659 0.665 ( -9.426 9.426 3.347) 13.744 1.742 ( 1.065 -1.065 3.846) 4.130 2.065 ( 4.875 -4.875 -1.487) 7.053 2.202 ( 1.407 -1.407 0.735) 2.121 2.323 ( -4.975 4.975 -6.222) 9.393 ======================= Grid point 42 (30/72) ======================= q-point: ( 0.42 0.25 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.10e-04 0.00e+00 Number of triplets: 474 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.807 ( -8.280 8.280 1.928) 11.867 0.956 ( -12.450 12.450 2.699) 17.813 1.623 ( 3.411 -3.411 -11.369) 12.350 2.060 ( 1.201 -1.201 8.439) 8.608 2.161 ( 2.808 -2.808 0.540) 4.008 2.349 ( -2.734 2.734 -4.644) 6.043 ======================= Grid point 43 (31/72) ======================= q-point: ( 0.50 0.25 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.10e-04 0.00e+00 Number of triplets: 468 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.022 ( -8.932 8.932 1.103) 12.680 1.272 ( -12.240 12.240 2.583) 17.502 1.400 ( 3.233 -3.233 -13.315) 14.078 2.085 ( 4.250 -4.250 0.264) 6.016 2.126 ( 1.095 -1.095 6.599) 6.778 2.346 ( -1.250 1.250 -3.537) 3.955 ======================= Grid point 44 (32/72) ======================= q-point: (-0.42 0.25 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.10e-04 0.00e+00 Number of triplets: 474 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.176 ( 3.642 -3.642 -11.675) 12.761 1.230 ( -8.326 8.326 0.506) 11.786 1.562 ( -10.175 10.175 2.061) 14.536 1.974 ( 5.586 -5.586 0.023) 7.900 2.152 ( 1.738 -1.738 4.136) 4.812 2.332 ( -0.850 0.850 -2.876) 3.117 ======================= Grid point 46 (33/72) ======================= q-point: (-0.33 0.25 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.10e-04 0.00e+00 Number of triplets: 468 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.974 ( 4.352 -4.352 -7.434) 9.651 1.403 ( -6.262 6.262 0.090) 8.856 1.744 ( -3.421 3.421 0.468) 4.860 1.838 ( 6.035 -6.035 -0.075) 8.535 2.180 ( -0.545 0.545 5.460) 5.514 2.316 ( -1.312 1.312 -4.468) 4.838 ======================= Grid point 47 (34/72) ======================= q-point: (-0.25 0.25 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.10e-04 0.00e+00 Number of triplets: 279 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.820 ( 5.151 -5.151 0.000) 7.284 1.476 ( 1.555 -1.555 0.000) 2.199 1.721 ( 4.677 -4.677 0.000) 6.615 1.741 ( 0.730 -0.730 0.000) 1.032 2.258 ( 0.915 -0.915 0.000) 1.294 2.342 ( -6.731 6.731 0.000) 9.520 ======================= Grid point 54 (35/72) ======================= q-point: ( 0.33 0.33 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.10e-04 0.00e+00 Number of triplets: 163 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.581 ( 0.000 -0.000 2.650) 2.650 0.581 ( 0.000 -0.000 2.650) 2.650 1.718 ( -0.000 0.000 -11.210) 11.210 2.132 ( 0.000 -0.000 3.267) 3.267 2.225 ( 0.000 -0.000 0.556) 0.556 2.225 ( 0.000 -0.000 0.556) 0.556 ======================= Grid point 55 (36/72) ======================= q-point: ( 0.42 0.33 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.10e-04 0.00e+00 Number of triplets: 468 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.669 ( -5.245 5.245 1.670) 7.603 0.723 ( -9.352 9.352 1.818) 13.350 1.530 ( 1.862 -1.862 -15.505) 15.727 2.174 ( 1.200 -1.200 6.402) 6.623 2.214 ( 1.407 -1.407 0.382) 2.026 2.264 ( -2.066 2.066 -0.227) 2.931 ======================= Grid point 56 (37/72) ======================= q-point: ( 0.50 0.33 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.10e-04 0.00e+00 Number of triplets: 476 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.839 ( -7.987 7.987 0.891) 11.330 1.002 ( -12.815 12.815 1.367) 18.174 1.316 ( 2.392 -2.392 -12.750) 13.192 2.169 ( 2.860 -2.860 0.191) 4.049 2.209 ( 0.816 -0.816 3.537) 3.720 2.298 ( -0.929 0.929 0.062) 1.315 ======================= Grid point 57 (38/72) ======================= q-point: ( 0.58 0.33 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.10e-04 0.00e+00 Number of triplets: 468 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.039 ( -8.745 8.745 0.358) 12.372 1.140 ( 2.890 -2.890 -7.279) 8.348 1.313 ( -12.840 12.840 0.920) 18.181 2.088 ( 4.331 -4.331 0.043) 6.125 2.216 ( 0.967 -0.967 1.409) 1.963 2.307 ( 0.075 -0.075 -0.220) 0.244 ======================= Grid point 58 (39/72) ======================= q-point: (-0.33 0.33 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.10e-04 0.00e+00 Number of triplets: 280 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.023 ( 3.691 -3.691 0.000) 5.220 1.236 ( -8.195 8.195 0.000) 11.589 1.587 ( -10.162 10.162 0.000) 14.371 1.974 ( 5.645 -5.645 0.000) 7.983 2.205 ( 0.552 -0.552 0.000) 0.781 2.294 ( 0.637 -0.637 0.000) 0.901 ======================= Grid point 67 (40/72) ======================= q-point: ( 0.42 0.42 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.10e-04 0.00e+00 Number of triplets: 159 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.622 ( 0.000 -0.000 1.115) 1.115 0.622 ( 0.000 -0.000 1.115) 1.115 1.375 ( -0.000 0.000 -14.143) 14.143 2.234 ( 0.000 -0.000 0.245) 0.245 2.234 ( 0.000 -0.000 0.245) 0.245 2.264 ( 0.000 -0.000 5.006) 5.006 ======================= Grid point 68 (41/72) ======================= q-point: ( 0.50 0.42 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.10e-04 0.00e+00 Number of triplets: 468 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.693 ( -5.106 5.106 0.494) 7.238 0.750 ( -9.450 9.450 0.561) 13.376 1.232 ( 1.058 -1.058 -8.130) 8.267 2.220 ( 1.431 -1.431 0.107) 2.027 2.236 ( 0.046 -0.046 0.264) 0.272 2.307 ( -0.009 0.009 2.227) 2.227 ======================= Grid point 69 (42/72) ======================= q-point: (-0.42 -0.58 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.10e-04 0.00e+00 Number of triplets: 279 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.849 ( -7.916 7.916 0.000) 11.196 1.018 ( -12.993 12.993 0.000) 18.375 1.151 ( 1.913 -1.913 0.000) 2.706 2.171 ( 2.891 -2.891 0.000) 4.089 2.235 ( 0.261 -0.261 0.000) 0.369 2.315 ( 0.308 -0.308 0.000) 0.435 ======================= Grid point 83 (43/72) ======================= q-point: (-0.50 -0.50 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.10e-04 0.00e+00 Number of triplets: 100 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.635 ( 0.000 -0.000 0.000) 0.000 0.635 ( 0.000 -0.000 0.000) 0.000 1.195 ( 0.000 -0.000 0.000) 0.000 2.237 ( 0.000 -0.000 0.000) 0.000 2.237 ( 0.000 -0.000 0.000) 0.000 2.322 ( 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: 1.10e-04 0.00e+00 Number of triplets: 468 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.433 ( 0.000 4.992 6.282) 8.024 0.701 ( 0.000 21.055 3.829) 21.400 1.207 ( 0.000 2.095 21.583) 21.685 2.051 ( -0.000 -8.109 -0.834) 8.152 2.195 ( 0.000 0.631 0.932) 1.125 2.713 ( -0.000 1.191 -10.469) 10.536 ======================= Grid point 181 (45/72) ======================= q-point: ( 0.33 0.17 0.08) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.10e-04 0.00e+00 Number of triplets: 864 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.631 ( -11.208 5.199 4.813) 13.259 0.986 ( -1.640 19.775 3.396) 20.131 1.461 ( -0.923 2.168 17.311) 17.471 1.940 ( 0.174 -7.561 -2.420) 7.941 2.183 ( 5.114 0.628 0.804) 5.215 2.615 ( -2.588 -0.744 -9.845) 10.206 ======================= Grid point 182 (46/72) ======================= q-point: ( 0.42 0.17 0.08) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.10e-04 0.00e+00 Number of triplets: 864 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.885 ( -14.160 5.012 3.509) 15.425 1.257 ( -2.490 16.253 3.587) 16.829 1.643 ( -0.998 1.017 6.223) 6.384 1.844 ( -0.224 -5.158 1.275) 5.318 2.116 ( 7.610 -0.405 0.317) 7.628 2.530 ( -3.188 -2.107 -7.943) 8.814 ======================= Grid point 183 (47/72) ======================= q-point: ( 0.50 0.17 0.08) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.10e-04 0.00e+00 Number of triplets: 864 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.136 ( -13.681 4.978 2.525) 14.776 1.459 ( -1.371 5.106 0.986) 5.378 1.624 ( -0.939 4.043 -6.785) 7.954 1.882 ( -0.285 -4.073 7.077) 8.170 2.026 ( 7.319 -0.224 1.740) 7.527 2.461 ( -2.430 -1.923 -5.565) 6.370 ======================= Grid point 184 (48/72) ======================= q-point: (-0.42 0.17 0.08) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.10e-04 0.00e+00 Number of triplets: 438 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.356 ( -4.738 0.000 -4.738) 6.700 1.360 ( -4.438 -0.000 -4.438) 6.276 1.686 ( -1.836 0.000 -1.836) 2.596 1.855 ( 2.900 -0.000 2.900) 4.101 2.015 ( 4.713 0.000 4.713) 6.665 2.429 ( -3.100 0.000 -3.100) 4.383 ======================= Grid point 194 (49/72) ======================= q-point: ( 0.33 0.25 0.08) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.10e-04 0.00e+00 Number of triplets: 474 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.558 ( 0.000 4.805 4.648) 6.685 0.782 ( 0.000 19.513 3.173) 19.770 1.627 ( 0.000 0.132 13.920) 13.920 2.020 ( -0.000 -9.627 -2.059) 9.844 2.216 ( 0.000 0.647 0.860) 1.077 2.450 ( -0.000 4.170 -11.180) 11.933 ======================= Grid point 195 (50/72) ======================= q-point: ( 0.42 0.25 0.08) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.10e-04 0.00e+00 Number of triplets: 864 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.726 ( -9.376 5.585 3.446) 11.444 1.053 ( -2.463 19.409 2.500) 19.724 1.686 ( 0.795 -3.800 -2.460) 4.596 1.946 ( 0.112 -4.117 6.568) 7.753 2.196 ( 5.428 0.271 0.302) 5.444 2.399 ( -4.173 0.976 -7.744) 8.851 ======================= Grid point 196 (51/72) ======================= q-point: ( 0.50 0.25 0.08) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.10e-04 0.00e+00 Number of triplets: 864 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.952 ( -12.464 5.753 2.338) 13.925 1.324 ( -4.096 15.821 2.389) 16.517 1.529 ( 1.546 -3.927 -11.239) 12.005 2.006 ( 0.027 -3.689 6.766) 7.706 2.127 ( 6.169 -0.471 1.485) 6.363 2.376 ( -3.408 -0.250 -4.958) 6.022 ======================= Grid point 197 (52/72) ======================= q-point: ( 0.58 0.25 0.08) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.10e-04 0.00e+00 Number of triplets: 864 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.181 ( -12.061 5.846 1.424) 13.479 1.303 ( 2.211 -4.747 -12.267) 13.338 1.575 ( -5.061 10.787 1.168) 11.973 1.954 ( 3.239 -6.081 0.473) 6.907 2.120 ( 3.719 -0.047 4.996) 6.228 2.358 ( -2.201 0.097 -3.359) 4.017 ======================= Grid point 198 (53/72) ======================= q-point: (-0.33 0.25 0.08) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.10e-04 0.00e+00 Number of triplets: 864 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.076 ( 2.978 -5.035 -11.960) 13.314 1.382 ( -8.933 5.458 0.610) 10.486 1.658 ( -2.958 -7.155 -0.838) 7.787 1.901 ( 3.809 3.521 1.244) 5.335 2.128 ( 2.750 -0.498 5.172) 5.879 2.355 ( -2.834 1.163 -3.635) 4.754 ======================= Grid point 199 (54/72) ======================= q-point: (-0.25 0.25 0.08) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.10e-04 0.00e+00 Number of triplets: 864 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.858 ( 3.904 -5.686 -8.183) 10.702 1.432 ( 1.318 -9.783 -0.704) 9.897 1.615 ( -6.767 -1.172 -0.146) 6.869 1.875 ( 9.182 2.932 -0.224) 9.642 2.198 ( -0.536 0.345 7.217) 7.245 2.370 ( -5.789 2.828 -5.299) 8.342 ======================= Grid point 200 (55/72) ======================= q-point: (-0.17 0.25 0.08) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.10e-04 0.00e+00 Number of triplets: 468 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.689 ( 4.824 -6.119 0.000) 7.792 1.229 ( 2.738 -17.894 0.000) 18.102 1.631 ( 8.203 -0.511 -0.000) 8.219 1.841 ( 0.990 5.936 -0.000) 6.018 2.236 ( 0.883 -0.980 0.000) 1.320 2.463 ( -9.500 2.913 0.000) 9.936 ======================= Grid point 207 (56/72) ======================= q-point: ( 0.42 0.33 0.08) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.10e-04 0.00e+00 Number of triplets: 468 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.643 ( 0.000 4.982 2.777) 5.704 0.842 ( 0.000 18.569 2.096) 18.687 1.664 ( -0.000 -4.376 -11.312) 12.129 2.071 ( 0.000 -3.139 7.421) 8.058 2.233 ( 0.000 0.663 0.562) 0.869 2.278 ( -0.000 2.118 -3.534) 4.120 ======================= Grid point 208 (57/72) ======================= q-point: ( 0.50 0.33 0.08) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.10e-04 0.00e+00 Number of triplets: 864 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.786 ( -8.403 5.990 1.912) 10.495 1.099 ( -3.195 19.066 1.576) 19.396 1.455 ( 1.284 -4.377 -13.768) 14.504 2.114 ( 0.117 -3.756 4.470) 5.840 2.207 ( 4.222 0.154 1.615) 4.523 2.295 ( -3.167 0.558 -1.649) 3.614 ======================= Grid point 209 (58/72) ======================= q-point: ( 0.58 0.33 0.08) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.10e-04 0.00e+00 Number of triplets: 864 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.991 ( -11.486 6.247 1.117) 13.122 1.239 ( 1.899 -4.230 -11.727) 12.610 1.371 ( -5.493 16.267 1.224) 17.213 2.059 ( 1.951 -6.475 -0.117) 6.763 2.207 ( 2.768 0.126 3.408) 4.392 2.309 ( -1.356 0.143 -1.146) 1.781 ======================= Grid point 210 (59/72) ======================= q-point: (-0.33 0.33 0.08) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.10e-04 0.00e+00 Number of triplets: 864 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.053 ( 2.600 -4.721 -7.147) 8.951 1.203 ( -11.199 6.286 0.450) 12.851 1.599 ( -6.024 8.363 0.611) 10.325 1.955 ( 2.657 -5.332 -0.049) 5.958 2.207 ( 2.639 -0.008 2.393) 3.562 2.302 ( -0.261 -0.265 -1.627) 1.669 ======================= Grid point 211 (60/72) ======================= q-point: (-0.25 0.33 0.08) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.10e-04 0.00e+00 Number of triplets: 468 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.918 ( 3.418 -5.490 0.000) 6.466 1.389 ( -8.282 5.522 0.000) 9.954 1.648 ( -3.189 -9.074 0.000) 9.618 1.914 ( 4.498 3.871 -0.000) 5.935 2.227 ( -1.708 2.282 -0.000) 2.851 2.276 ( 0.608 -0.947 0.000) 1.125 ======================= Grid point 220 (61/72) ======================= q-point: ( 0.50 0.42 0.08) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.10e-04 0.00e+00 Number of triplets: 474 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.687 ( 0.000 5.213 1.219) 5.353 0.877 ( 0.000 18.268 0.997) 18.296 1.344 ( -0.000 -2.631 -13.312) 13.569 2.190 ( -0.000 -3.344 1.371) 3.614 2.242 ( 0.000 0.673 0.249) 0.718 2.275 ( 0.000 0.276 2.911) 2.924 ======================= Grid point 221 (62/72) ======================= q-point: ( 0.58 0.42 0.08) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.10e-04 0.00e+00 Number of triplets: 864 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.815 ( -8.004 6.248 0.594) 10.171 1.124 ( -3.644 18.960 0.541) 19.315 1.184 ( 0.967 -3.073 -7.553) 8.212 2.141 ( 0.776 -5.404 -0.108) 5.461 2.246 ( 1.131 0.735 0.488) 1.435 2.304 ( -0.213 -0.310 1.417) 1.466 ======================= Grid point 222 (63/72) ======================= q-point: (-0.33 0.42 0.08) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.10e-04 0.00e+00 Number of triplets: 468 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.004 ( -11.179 6.428 0.000) 12.895 1.085 ( 1.806 -3.878 0.000) 4.278 1.386 ( -5.973 16.042 -0.000) 17.118 2.054 ( 1.587 -7.003 0.000) 7.181 2.241 ( 1.886 0.601 -0.000) 1.980 2.304 ( 0.293 -0.660 0.000) 0.722 ======================= Grid point 235 (64/72) ======================= q-point: (-0.42 -0.50 0.08) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.10e-04 0.00e+00 Number of triplets: 255 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.701 ( 0.000 5.313 0.000) 5.313 0.888 ( 0.000 18.237 0.000) 18.237 1.173 ( -0.000 -1.953 0.000) 1.953 2.196 ( -0.000 -3.630 0.000) 3.630 2.245 ( 0.000 0.677 0.000) 0.677 2.319 ( -0.000 -0.314 0.000) 0.314 ======================= Grid point 362 (65/72) ======================= q-point: ( 0.50 0.33 0.17) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.10e-04 0.00e+00 Number of triplets: 476 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.779 ( 0.000 6.446 3.085) 7.146 1.279 ( 0.000 17.743 1.719) 17.826 1.547 ( -0.000 -5.030 -10.813) 11.925 2.005 ( 0.000 -3.089 7.680) 8.278 2.253 ( 0.000 1.007 0.581) 1.163 2.282 ( -0.000 -1.716 -4.985) 5.272 ======================= Grid point 363 (66/72) ======================= q-point: ( 0.58 0.33 0.17) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.10e-04 0.00e+00 Number of triplets: 864 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.928 ( -7.548 6.105 2.274) 9.970 1.335 ( 0.676 -5.202 -11.309) 12.466 1.502 ( -1.505 13.962 -0.323) 14.047 1.998 ( 0.866 -6.236 0.868) 6.356 2.209 ( 3.817 -0.034 2.525) 4.577 2.298 ( -3.078 0.032 -1.054) 3.254 ======================= Grid point 364 (67/72) ======================= q-point: (-0.33 0.33 0.17) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.10e-04 0.00e+00 Number of triplets: 440 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.122 ( -4.856 0.000 -4.856) 6.868 1.132 ( -5.025 -0.000 -5.025) 7.106 1.612 ( -1.269 0.000 -1.269) 1.795 1.936 ( 0.405 -0.000 0.405) 0.573 2.209 ( 3.333 0.000 3.333) 4.714 2.310 ( -1.417 0.000 -1.417) 2.004 ======================= Grid point 376 (68/72) ======================= q-point: ( 0.58 0.42 0.17) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.10e-04 0.00e+00 Number of triplets: 468 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.830 ( 0.000 6.744 1.438) 6.896 1.261 ( -0.000 -4.313 -11.564) 12.342 1.311 ( -0.000 17.759 0.517) 17.767 2.079 ( 0.000 -6.503 -0.263) 6.509 2.262 ( 0.000 1.026 0.259) 1.058 2.271 ( -0.000 -0.484 2.512) 2.558 ======================= Grid point 377 (69/72) ======================= q-point: ( 0.67 0.42 0.17) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.10e-04 0.00e+00 Number of triplets: 864 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.962 ( -7.294 6.353 0.735) 9.701 1.093 ( 0.852 -4.943 -7.115) 8.705 1.508 ( -1.933 12.581 0.276) 12.731 1.985 ( 0.448 -7.079 -0.715) 7.129 2.264 ( 1.818 0.642 1.134) 2.236 2.295 ( -0.514 -0.449 0.466) 0.826 ======================= Grid point 378 (70/72) ======================= q-point: (-0.25 0.42 0.17) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.10e-04 0.00e+00 Number of triplets: 474 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.975 ( 1.647 -5.744 0.000) 5.975 1.144 ( -11.157 5.759 0.000) 12.556 1.597 ( -1.385 -2.803 0.000) 3.127 1.940 ( -0.542 1.726 -0.000) 1.809 2.257 ( 2.472 0.731 -0.000) 2.578 2.286 ( 0.275 -0.970 0.000) 1.008 ======================= Grid point 389 (71/72) ======================= q-point: (-0.33 -0.50 0.17) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.10e-04 0.00e+00 Number of triplets: 262 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.846 ( 0.000 6.863 0.000) 6.863 1.106 ( -0.000 -3.947 0.000) 3.947 1.320 ( 0.000 17.754 0.000) 17.754 2.069 ( -0.000 -7.357 0.000) 7.357 2.265 ( 0.000 1.033 0.000) 1.033 2.308 ( -0.000 -0.670 0.000) 0.670 ======================= Grid point 543 (72/72) ======================= q-point: (-0.25 -0.50 0.25) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.10e-04 0.00e+00 Number of triplets: 131 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.994 ( -0.000 -5.839 0.000) 5.839 0.994 ( 0.000 5.839 0.000) 5.839 1.582 ( -0.000 -0.000 0.000) 0.000 1.931 ( 0.000 0.000 0.000) 0.000 2.289 ( -0.000 -0.979 0.000) 0.979 2.289 ( 0.000 0.979 0.000) 0.979 =================== 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 10.0 112.590 112.590 112.590 -0.000 0.000 0.000 3/10368 20.0 36.797 36.797 36.797 -0.000 0.000 0.000 3/10368 30.0 20.720 20.720 20.720 -0.000 0.000 0.000 3/10368 40.0 14.525 14.525 14.525 -0.000 0.000 0.000 3/10368 50.0 11.256 11.256 11.256 -0.000 0.000 0.000 3/10368 60.0 9.221 9.221 9.221 -0.000 0.000 0.000 3/10368 70.0 7.824 7.824 7.824 -0.000 0.000 0.000 3/10368 80.0 6.803 6.803 6.803 -0.000 0.000 0.000 3/10368 90.0 6.021 6.021 6.021 -0.000 0.000 0.000 3/10368 100.0 5.402 5.402 5.402 -0.000 0.000 0.000 3/10368 110.0 4.900 4.900 4.900 -0.000 0.000 0.000 3/10368 120.0 4.485 4.485 4.485 -0.000 0.000 0.000 3/10368 130.0 4.135 4.135 4.135 -0.000 0.000 0.000 3/10368 140.0 3.836 3.836 3.836 -0.000 0.000 0.000 3/10368 150.0 3.577 3.577 3.577 -0.000 0.000 0.000 3/10368 160.0 3.352 3.352 3.352 -0.000 0.000 0.000 3/10368 170.0 3.153 3.153 3.153 -0.000 0.000 0.000 3/10368 180.0 2.976 2.976 2.976 -0.000 0.000 0.000 3/10368 190.0 2.819 2.819 2.819 -0.000 0.000 0.000 3/10368 200.0 2.677 2.677 2.677 -0.000 0.000 0.000 3/10368 210.0 2.549 2.549 2.549 -0.000 0.000 0.000 3/10368 220.0 2.433 2.433 2.433 -0.000 0.000 0.000 3/10368 230.0 2.327 2.327 2.327 -0.000 0.000 0.000 3/10368 240.0 2.229 2.229 2.229 -0.000 0.000 0.000 3/10368 250.0 2.140 2.140 2.140 -0.000 0.000 0.000 3/10368 260.0 2.057 2.057 2.057 -0.000 0.000 0.000 3/10368 270.0 1.981 1.981 1.981 -0.000 0.000 0.000 3/10368 280.0 1.910 1.910 1.910 -0.000 0.000 0.000 3/10368 290.0 1.844 1.844 1.844 -0.000 0.000 0.000 3/10368 300.0 1.782 1.782 1.782 -0.000 0.000 0.000 3/10368 310.0 1.725 1.725 1.725 -0.000 0.000 0.000 3/10368 320.0 1.671 1.671 1.671 -0.000 0.000 0.000 3/10368 330.0 1.620 1.620 1.620 -0.000 0.000 0.000 3/10368 340.0 1.572 1.572 1.572 -0.000 0.000 0.000 3/10368 350.0 1.527 1.527 1.527 -0.000 0.000 0.000 3/10368 360.0 1.485 1.485 1.485 -0.000 0.000 0.000 3/10368 370.0 1.445 1.445 1.445 -0.000 0.000 0.000 3/10368 380.0 1.407 1.407 1.407 -0.000 0.000 0.000 3/10368 390.0 1.371 1.371 1.371 -0.000 0.000 0.000 3/10368 400.0 1.336 1.336 1.336 -0.000 0.000 0.000 3/10368 410.0 1.304 1.304 1.304 -0.000 0.000 0.000 3/10368 420.0 1.273 1.273 1.273 -0.000 0.000 0.000 3/10368 430.0 1.243 1.243 1.243 -0.000 0.000 0.000 3/10368 440.0 1.215 1.215 1.215 -0.000 0.000 0.000 3/10368 450.0 1.188 1.188 1.188 -0.000 0.000 0.000 3/10368 460.0 1.162 1.162 1.162 -0.000 0.000 0.000 3/10368 470.0 1.137 1.137 1.137 -0.000 0.000 0.000 3/10368 480.0 1.113 1.113 1.113 -0.000 0.000 0.000 3/10368 490.0 1.091 1.091 1.091 -0.000 0.000 0.000 3/10368 500.0 1.069 1.069 1.069 -0.000 0.000 0.000 3/10368 510.0 1.048 1.048 1.048 -0.000 0.000 0.000 3/10368 520.0 1.028 1.028 1.028 -0.000 0.000 0.000 3/10368 530.0 1.008 1.008 1.008 -0.000 0.000 0.000 3/10368 540.0 0.990 0.990 0.990 -0.000 0.000 0.000 3/10368 550.0 0.972 0.972 0.972 -0.000 0.000 0.000 3/10368 560.0 0.954 0.954 0.954 -0.000 0.000 0.000 3/10368 570.0 0.938 0.938 0.938 -0.000 0.000 0.000 3/10368 580.0 0.921 0.921 0.921 -0.000 0.000 0.000 3/10368 590.0 0.906 0.906 0.906 -0.000 0.000 0.000 3/10368 600.0 0.891 0.891 0.891 -0.000 0.000 0.000 3/10368 610.0 0.876 0.876 0.876 -0.000 0.000 0.000 3/10368 620.0 0.862 0.862 0.862 -0.000 0.000 0.000 3/10368 630.0 0.848 0.848 0.848 -0.000 0.000 0.000 3/10368 640.0 0.835 0.835 0.835 -0.000 0.000 0.000 3/10368 650.0 0.822 0.822 0.822 -0.000 0.000 0.000 3/10368 660.0 0.810 0.810 0.810 -0.000 0.000 0.000 3/10368 670.0 0.798 0.798 0.798 -0.000 0.000 0.000 3/10368 680.0 0.786 0.786 0.786 -0.000 0.000 0.000 3/10368 690.0 0.775 0.775 0.775 -0.000 0.000 0.000 3/10368 700.0 0.763 0.763 0.763 -0.000 0.000 0.000 3/10368 710.0 0.753 0.753 0.753 -0.000 0.000 0.000 3/10368 720.0 0.742 0.742 0.742 -0.000 0.000 0.000 3/10368 730.0 0.732 0.732 0.732 -0.000 0.000 0.000 3/10368 740.0 0.722 0.722 0.722 -0.000 0.000 0.000 3/10368 750.0 0.713 0.713 0.713 -0.000 0.000 0.000 3/10368 760.0 0.703 0.703 0.703 -0.000 0.000 0.000 3/10368 770.0 0.694 0.694 0.694 -0.000 0.000 0.000 3/10368 780.0 0.685 0.685 0.685 -0.000 0.000 0.000 3/10368 790.0 0.677 0.677 0.677 -0.000 0.000 0.000 3/10368 800.0 0.668 0.668 0.668 -0.000 0.000 0.000 3/10368 810.0 0.660 0.660 0.660 -0.000 0.000 0.000 3/10368 820.0 0.652 0.652 0.652 -0.000 0.000 0.000 3/10368 830.0 0.644 0.644 0.644 -0.000 0.000 0.000 3/10368 840.0 0.636 0.636 0.636 -0.000 0.000 0.000 3/10368 850.0 0.629 0.629 0.629 -0.000 0.000 0.000 3/10368 860.0 0.621 0.621 0.621 -0.000 0.000 0.000 3/10368 870.0 0.614 0.614 0.614 -0.000 0.000 0.000 3/10368 880.0 0.607 0.607 0.607 -0.000 0.000 0.000 3/10368 890.0 0.601 0.601 0.601 -0.000 0.000 0.000 3/10368 900.0 0.594 0.594 0.594 -0.000 0.000 0.000 3/10368 910.0 0.587 0.587 0.587 -0.000 0.000 0.000 3/10368 920.0 0.581 0.581 0.581 -0.000 0.000 0.000 3/10368 930.0 0.575 0.575 0.575 -0.000 0.000 0.000 3/10368 940.0 0.569 0.569 0.569 -0.000 0.000 0.000 3/10368 950.0 0.563 0.563 0.563 -0.000 0.000 0.000 3/10368 960.0 0.557 0.557 0.557 -0.000 0.000 0.000 3/10368 970.0 0.551 0.551 0.551 -0.000 0.000 0.000 3/10368 980.0 0.545 0.545 0.545 -0.000 0.000 0.000 3/10368 990.0 0.540 0.540 0.540 -0.000 0.000 0.000 3/10368 1000.0 0.534 0.534 0.534 -0.000 0.000 0.000 3/10368 Thermal conductivity related properties were written into "kappa-m121212.hdf5". Summary of calculation was written in "phono3py.yaml". -------------------------[time 2026-01-08 05:13:09]------------------------- _ ___ _ __ __| | / _ \ '_ \ / _` | | __/ | | | (_| | \___|_| |_|\__,_|