----------------------------- ------- calculate fc2 ------- ----------------------------- _ _ __ | |__ ___ _ __ ___ _ __ _ _ | '_ \| '_ \ / _ \| '_ \ / _ \ | '_ \| | | | | |_) | | | | (_) | | | | (_) || |_) | |_| | | .__/|_| |_|\___/|_| |_|\___(_) .__/ \__, | |_| |_| |___/ 2.47.1 -------------------------[time 2026-01-08 05:53:19]------------------------- 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 2.952726485000000 2.952726485000000 b 2.952726485000000 0.000000000000000 2.952726485000000 c 2.952726485000000 2.952726485000000 0.000000000000000 Atomic positions (fractional): *1 H 0.00000000000000 0.00000000000000 0.00000000000000 1.008 *2 Rb 0.50000000000000 0.50000000000000 0.50000000000000 85.468 -------------------------------- unit cell --------------------------------- Lattice vectors: a 5.905452970000000 0.000000000000000 0.000000000000000 b 0.000000000000000 5.905452970000000 0.000000000000000 c 0.000000000000000 0.000000000000000 5.905452970000000 Atomic positions (fractional): *1 H 0.00000000000000 0.00000000000000 0.00000000000000 1.008 > 1 2 H 0.00000000000000 0.50000000000000 0.50000000000000 1.008 > 1 3 H 0.50000000000000 0.00000000000000 0.50000000000000 1.008 > 1 4 H 0.50000000000000 0.50000000000000 0.00000000000000 1.008 > 1 *5 Rb 0.50000000000000 0.00000000000000 0.00000000000000 85.468 > 2 6 Rb 0.50000000000000 0.50000000000000 0.50000000000000 85.468 > 2 7 Rb 0.00000000000000 0.00000000000000 0.50000000000000 85.468 > 2 8 Rb 0.00000000000000 0.50000000000000 0.00000000000000 85.468 > 2 -------------------------------- super cell -------------------------------- Lattice vectors: a 11.810905940000000 0.000000000000000 0.000000000000000 b 0.000000000000000 11.810905940000000 0.000000000000000 c 0.000000000000000 0.000000000000000 11.810905940000000 Atomic positions (fractional): *1 H 0.00000000000000 0.00000000000000 0.00000000000000 1.008 > 1 2 H 0.50000000000000 0.00000000000000 0.00000000000000 1.008 > 1 3 H 0.00000000000000 0.50000000000000 0.00000000000000 1.008 > 1 4 H 0.50000000000000 0.50000000000000 0.00000000000000 1.008 > 1 5 H 0.00000000000000 0.00000000000000 0.50000000000000 1.008 > 1 6 H 0.50000000000000 0.00000000000000 0.50000000000000 1.008 > 1 7 H 0.00000000000000 0.50000000000000 0.50000000000000 1.008 > 1 8 H 0.50000000000000 0.50000000000000 0.50000000000000 1.008 > 1 9 H 0.00000000000000 0.25000000000000 0.25000000000000 1.008 > 1 10 H 0.50000000000000 0.25000000000000 0.25000000000000 1.008 > 1 11 H 0.00000000000000 0.75000000000000 0.25000000000000 1.008 > 1 12 H 0.50000000000000 0.75000000000000 0.25000000000000 1.008 > 1 13 H 0.00000000000000 0.25000000000000 0.75000000000000 1.008 > 1 14 H 0.50000000000000 0.25000000000000 0.75000000000000 1.008 > 1 15 H 0.00000000000000 0.75000000000000 0.75000000000000 1.008 > 1 16 H 0.50000000000000 0.75000000000000 0.75000000000000 1.008 > 1 17 H 0.25000000000000 0.00000000000000 0.25000000000000 1.008 > 1 18 H 0.75000000000000 0.00000000000000 0.25000000000000 1.008 > 1 19 H 0.25000000000000 0.50000000000000 0.25000000000000 1.008 > 1 20 H 0.75000000000000 0.50000000000000 0.25000000000000 1.008 > 1 21 H 0.25000000000000 0.00000000000000 0.75000000000000 1.008 > 1 22 H 0.75000000000000 0.00000000000000 0.75000000000000 1.008 > 1 23 H 0.25000000000000 0.50000000000000 0.75000000000000 1.008 > 1 24 H 0.75000000000000 0.50000000000000 0.75000000000000 1.008 > 1 25 H 0.25000000000000 0.25000000000000 0.00000000000000 1.008 > 1 26 H 0.75000000000000 0.25000000000000 0.00000000000000 1.008 > 1 27 H 0.25000000000000 0.75000000000000 0.00000000000000 1.008 > 1 28 H 0.75000000000000 0.75000000000000 0.00000000000000 1.008 > 1 29 H 0.25000000000000 0.25000000000000 0.50000000000000 1.008 > 1 30 H 0.75000000000000 0.25000000000000 0.50000000000000 1.008 > 1 31 H 0.25000000000000 0.75000000000000 0.50000000000000 1.008 > 1 32 H 0.75000000000000 0.75000000000000 0.50000000000000 1.008 > 1 *33 Rb 0.25000000000000 0.00000000000000 0.00000000000000 85.468 > 2 34 Rb 0.75000000000000 0.00000000000000 0.00000000000000 85.468 > 2 35 Rb 0.25000000000000 0.50000000000000 0.00000000000000 85.468 > 2 36 Rb 0.75000000000000 0.50000000000000 0.00000000000000 85.468 > 2 37 Rb 0.25000000000000 0.00000000000000 0.50000000000000 85.468 > 2 38 Rb 0.75000000000000 0.00000000000000 0.50000000000000 85.468 > 2 39 Rb 0.25000000000000 0.50000000000000 0.50000000000000 85.468 > 2 40 Rb 0.75000000000000 0.50000000000000 0.50000000000000 85.468 > 2 41 Rb 0.25000000000000 0.25000000000000 0.25000000000000 85.468 > 2 42 Rb 0.75000000000000 0.25000000000000 0.25000000000000 85.468 > 2 43 Rb 0.25000000000000 0.75000000000000 0.25000000000000 85.468 > 2 44 Rb 0.75000000000000 0.75000000000000 0.25000000000000 85.468 > 2 45 Rb 0.25000000000000 0.25000000000000 0.75000000000000 85.468 > 2 46 Rb 0.75000000000000 0.25000000000000 0.75000000000000 85.468 > 2 47 Rb 0.25000000000000 0.75000000000000 0.75000000000000 85.468 > 2 48 Rb 0.75000000000000 0.75000000000000 0.75000000000000 85.468 > 2 49 Rb 0.00000000000000 0.00000000000000 0.25000000000000 85.468 > 2 50 Rb 0.50000000000000 0.00000000000000 0.25000000000000 85.468 > 2 51 Rb 0.00000000000000 0.50000000000000 0.25000000000000 85.468 > 2 52 Rb 0.50000000000000 0.50000000000000 0.25000000000000 85.468 > 2 53 Rb 0.00000000000000 0.00000000000000 0.75000000000000 85.468 > 2 54 Rb 0.50000000000000 0.00000000000000 0.75000000000000 85.468 > 2 55 Rb 0.00000000000000 0.50000000000000 0.75000000000000 85.468 > 2 56 Rb 0.50000000000000 0.50000000000000 0.75000000000000 85.468 > 2 57 Rb 0.00000000000000 0.25000000000000 0.00000000000000 85.468 > 2 58 Rb 0.50000000000000 0.25000000000000 0.00000000000000 85.468 > 2 59 Rb 0.00000000000000 0.75000000000000 0.00000000000000 85.468 > 2 60 Rb 0.50000000000000 0.75000000000000 0.00000000000000 85.468 > 2 61 Rb 0.00000000000000 0.25000000000000 0.50000000000000 85.468 > 2 62 Rb 0.50000000000000 0.25000000000000 0.50000000000000 85.468 > 2 63 Rb 0.00000000000000 0.75000000000000 0.50000000000000 85.468 > 2 64 Rb 0.50000000000000 0.75000000000000 0.50000000000000 85.468 > 2 ---------------------------------------------------------------------------- NAC parameters were read from "phonopy_mlp_eval_fc2_dataset.yaml.xz". --------------------------- Dielectric constant ---------------------------- 2.9962920 0.0000000 0.0000000 0.0000000 2.9962920 0.0000000 0.0000000 0.0000000 2.9962920 -------------------------- Born effective charges -------------------------- 1 H -1.0344081 0.0000000 0.0000000 0.0000000 -1.0344081 0.0000000 0.0000000 0.0000000 -1.0344081 2 Rb 1.0344081 0.0000000 0.0000000 0.0000000 1.0344081 0.0000000 0.0000000 0.0000000 1.0344081 ---------------------------------------------------------------------------- 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: 37 Finding block diagonal structure in projector. Using scipy connected_components. Number of blocks in projector (Sum rule): 2 --- Eigsh_solver_block: 1 / 2 --- Block_size: 28 Use standard eigh solver. --- Eigsh_solver_block: 2 / 2 --- Block_size: 5 Use standard eigh solver. Tree of FC basis block matrices: - (33, 31), data: False |-- (5, 5), 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: 37 Finding block diagonal structure in projector. Using scipy connected_components. Number of blocks in projector (Sum rule): 2 --- Eigsh_solver_block: 1 / 2 --- Block_size: 28 Use standard eigh solver. --- Eigsh_solver_block: 2 / 2 --- Block_size: 5 Use standard eigh solver. Tree of FC basis block matrices: - (33, 31), data: False |-- (5, 5), 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 05:53:21]------------------------- _ ___ _ __ __| | / _ \ '_ \ / _` | | __/ | | | (_| | \___|_| |_|\__,_| ---------------------------- ------ calculate fc3 ------- ---------------------------- _ _____ _ __ | |__ ___ _ __ ___|___ / _ __ _ _ | '_ \| '_ \ / _ \| '_ \ / _ \ |_ \| '_ \| | | | | |_) | | | | (_) | | | | (_) |__) | |_) | |_| | | .__/|_| |_|\___/|_| |_|\___/____/| .__/ \__, | |_| |_| |___/ 3.23.0 -------------------------[time 2026-01-08 05:53:21]------------------------- 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 2.952726485000000 2.952726485000000 b 2.952726485000000 0.000000000000000 2.952726485000000 c 2.952726485000000 2.952726485000000 0.000000000000000 Atomic positions (fractional): 1 H 0.00000000000000 0.00000000000000 0.00000000000000 1.008 2 Rb 0.50000000000000 0.50000000000000 0.50000000000000 85.468 -------------------------------- supercell --------------------------------- Lattice vectors: a 11.810905940000000 0.000000000000000 0.000000000000000 b 0.000000000000000 11.810905940000000 0.000000000000000 c 0.000000000000000 0.000000000000000 11.810905940000000 Atomic positions (fractional): 1 H 0.00000000000000 0.00000000000000 0.00000000000000 1.008 > 1 2 H 0.50000000000000 0.00000000000000 0.00000000000000 1.008 > 1 3 H 0.00000000000000 0.50000000000000 0.00000000000000 1.008 > 1 4 H 0.50000000000000 0.50000000000000 0.00000000000000 1.008 > 1 5 H 0.00000000000000 0.00000000000000 0.50000000000000 1.008 > 1 6 H 0.50000000000000 0.00000000000000 0.50000000000000 1.008 > 1 7 H 0.00000000000000 0.50000000000000 0.50000000000000 1.008 > 1 8 H 0.50000000000000 0.50000000000000 0.50000000000000 1.008 > 1 9 H 0.00000000000000 0.25000000000000 0.25000000000000 1.008 > 1 10 H 0.50000000000000 0.25000000000000 0.25000000000000 1.008 > 1 11 H 0.00000000000000 0.75000000000000 0.25000000000000 1.008 > 1 12 H 0.50000000000000 0.75000000000000 0.25000000000000 1.008 > 1 13 H 0.00000000000000 0.25000000000000 0.75000000000000 1.008 > 1 14 H 0.50000000000000 0.25000000000000 0.75000000000000 1.008 > 1 15 H 0.00000000000000 0.75000000000000 0.75000000000000 1.008 > 1 16 H 0.50000000000000 0.75000000000000 0.75000000000000 1.008 > 1 17 H 0.25000000000000 0.00000000000000 0.25000000000000 1.008 > 1 18 H 0.75000000000000 0.00000000000000 0.25000000000000 1.008 > 1 19 H 0.25000000000000 0.50000000000000 0.25000000000000 1.008 > 1 20 H 0.75000000000000 0.50000000000000 0.25000000000000 1.008 > 1 21 H 0.25000000000000 0.00000000000000 0.75000000000000 1.008 > 1 22 H 0.75000000000000 0.00000000000000 0.75000000000000 1.008 > 1 23 H 0.25000000000000 0.50000000000000 0.75000000000000 1.008 > 1 24 H 0.75000000000000 0.50000000000000 0.75000000000000 1.008 > 1 25 H 0.25000000000000 0.25000000000000 0.00000000000000 1.008 > 1 26 H 0.75000000000000 0.25000000000000 0.00000000000000 1.008 > 1 27 H 0.25000000000000 0.75000000000000 0.00000000000000 1.008 > 1 28 H 0.75000000000000 0.75000000000000 0.00000000000000 1.008 > 1 29 H 0.25000000000000 0.25000000000000 0.50000000000000 1.008 > 1 30 H 0.75000000000000 0.25000000000000 0.50000000000000 1.008 > 1 31 H 0.25000000000000 0.75000000000000 0.50000000000000 1.008 > 1 32 H 0.75000000000000 0.75000000000000 0.50000000000000 1.008 > 1 33 Rb 0.25000000000000 0.00000000000000 0.00000000000000 85.468 > 33 34 Rb 0.75000000000000 0.00000000000000 0.00000000000000 85.468 > 33 35 Rb 0.25000000000000 0.50000000000000 0.00000000000000 85.468 > 33 36 Rb 0.75000000000000 0.50000000000000 0.00000000000000 85.468 > 33 37 Rb 0.25000000000000 0.00000000000000 0.50000000000000 85.468 > 33 38 Rb 0.75000000000000 0.00000000000000 0.50000000000000 85.468 > 33 39 Rb 0.25000000000000 0.50000000000000 0.50000000000000 85.468 > 33 40 Rb 0.75000000000000 0.50000000000000 0.50000000000000 85.468 > 33 41 Rb 0.25000000000000 0.25000000000000 0.25000000000000 85.468 > 33 42 Rb 0.75000000000000 0.25000000000000 0.25000000000000 85.468 > 33 43 Rb 0.25000000000000 0.75000000000000 0.25000000000000 85.468 > 33 44 Rb 0.75000000000000 0.75000000000000 0.25000000000000 85.468 > 33 45 Rb 0.25000000000000 0.25000000000000 0.75000000000000 85.468 > 33 46 Rb 0.75000000000000 0.25000000000000 0.75000000000000 85.468 > 33 47 Rb 0.25000000000000 0.75000000000000 0.75000000000000 85.468 > 33 48 Rb 0.75000000000000 0.75000000000000 0.75000000000000 85.468 > 33 49 Rb 0.00000000000000 0.00000000000000 0.25000000000000 85.468 > 33 50 Rb 0.50000000000000 0.00000000000000 0.25000000000000 85.468 > 33 51 Rb 0.00000000000000 0.50000000000000 0.25000000000000 85.468 > 33 52 Rb 0.50000000000000 0.50000000000000 0.25000000000000 85.468 > 33 53 Rb 0.00000000000000 0.00000000000000 0.75000000000000 85.468 > 33 54 Rb 0.50000000000000 0.00000000000000 0.75000000000000 85.468 > 33 55 Rb 0.00000000000000 0.50000000000000 0.75000000000000 85.468 > 33 56 Rb 0.50000000000000 0.50000000000000 0.75000000000000 85.468 > 33 57 Rb 0.00000000000000 0.25000000000000 0.00000000000000 85.468 > 33 58 Rb 0.50000000000000 0.25000000000000 0.00000000000000 85.468 > 33 59 Rb 0.00000000000000 0.75000000000000 0.00000000000000 85.468 > 33 60 Rb 0.50000000000000 0.75000000000000 0.00000000000000 85.468 > 33 61 Rb 0.00000000000000 0.25000000000000 0.50000000000000 85.468 > 33 62 Rb 0.50000000000000 0.25000000000000 0.50000000000000 85.468 > 33 63 Rb 0.00000000000000 0.75000000000000 0.50000000000000 85.468 > 33 64 Rb 0.50000000000000 0.75000000000000 0.50000000000000 85.468 > 33 ---------------------------------------------------------------------------- NAC parameters were read from "phono3py_mlp_eval_fc3_disp.yaml.xz". --------------------------- Dielectric constant ---------------------------- 2.9962920 0.0000000 0.0000000 0.0000000 2.9962920 0.0000000 0.0000000 0.0000000 2.9962920 -------------------------- Born effective charges -------------------------- 1 H -1.0344081 0.0000000 0.0000000 0.0000000 -1.0344081 0.0000000 0.0000000 0.0000000 -1.0344081 2 Rb 1.0344081 0.0000000 0.0000000 0.0000000 1.0344081 0.0000000 0.0000000 0.0000000 1.0344081 ---------------------------------------------------------------------------- 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 (xyx) 0.00000000 (xyx) 0.00000000 (xxy) fc3 was written into "fc3.hdf5". Max drift of fc2: -0.00000000 (yy) -0.00000000 (yy) fc2 was written into "fc2.hdf5". --------------------------- Calculation settings --------------------------- Non-analytical term correction (NAC): True NAC unit conversion factor: 14.39965 BZ integration: Tetrahedron-method Temperatures: 0.0 300.0 Cutoff frequency: 0.01 Frequency conversion factor to THz: 15.63330 ----------- None of ph-ph interaction calculation was performed. ----------- Summary of calculation was written in "phono3py.yaml". -------------------------[time 2026-01-08 05:53:22]------------------------- _ ___ _ __ __| | / _ \ '_ \ / _` | | __/ | | | (_| | \___|_| |_|\__,_| ---------------------------- ------ calculate LTC ------- ---------------------------- _ _____ _ __ | |__ ___ _ __ ___|___ / _ __ _ _ | '_ \| '_ \ / _ \| '_ \ / _ \ |_ \| '_ \| | | | | |_) | | | | (_) | | | | (_) |__) | |_) | |_| | | .__/|_| |_|\___/|_| |_|\___/____/| .__/ \__, | |_| |_| |___/ 3.23.0 -------------------------[time 2026-01-08 05:53:23]------------------------- 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 2.952726485000000 2.952726485000000 b 2.952726485000000 0.000000000000000 2.952726485000000 c 2.952726485000000 2.952726485000000 0.000000000000000 Atomic positions (fractional): 1 H 0.00000000000000 0.00000000000000 0.00000000000000 1.008 2 Rb 0.50000000000000 0.50000000000000 0.50000000000000 85.468 -------------------------------- supercell --------------------------------- Lattice vectors: a 11.810905940000000 0.000000000000000 0.000000000000000 b 0.000000000000000 11.810905940000000 0.000000000000000 c 0.000000000000000 0.000000000000000 11.810905940000000 Atomic positions (fractional): 1 H 0.00000000000000 0.00000000000000 0.00000000000000 1.008 > 1 2 H 0.50000000000000 0.00000000000000 0.00000000000000 1.008 > 1 3 H 0.00000000000000 0.50000000000000 0.00000000000000 1.008 > 1 4 H 0.50000000000000 0.50000000000000 0.00000000000000 1.008 > 1 5 H 0.00000000000000 0.00000000000000 0.50000000000000 1.008 > 1 6 H 0.50000000000000 0.00000000000000 0.50000000000000 1.008 > 1 7 H 0.00000000000000 0.50000000000000 0.50000000000000 1.008 > 1 8 H 0.50000000000000 0.50000000000000 0.50000000000000 1.008 > 1 9 H 0.00000000000000 0.25000000000000 0.25000000000000 1.008 > 1 10 H 0.50000000000000 0.25000000000000 0.25000000000000 1.008 > 1 11 H 0.00000000000000 0.75000000000000 0.25000000000000 1.008 > 1 12 H 0.50000000000000 0.75000000000000 0.25000000000000 1.008 > 1 13 H 0.00000000000000 0.25000000000000 0.75000000000000 1.008 > 1 14 H 0.50000000000000 0.25000000000000 0.75000000000000 1.008 > 1 15 H 0.00000000000000 0.75000000000000 0.75000000000000 1.008 > 1 16 H 0.50000000000000 0.75000000000000 0.75000000000000 1.008 > 1 17 H 0.25000000000000 0.00000000000000 0.25000000000000 1.008 > 1 18 H 0.75000000000000 0.00000000000000 0.25000000000000 1.008 > 1 19 H 0.25000000000000 0.50000000000000 0.25000000000000 1.008 > 1 20 H 0.75000000000000 0.50000000000000 0.25000000000000 1.008 > 1 21 H 0.25000000000000 0.00000000000000 0.75000000000000 1.008 > 1 22 H 0.75000000000000 0.00000000000000 0.75000000000000 1.008 > 1 23 H 0.25000000000000 0.50000000000000 0.75000000000000 1.008 > 1 24 H 0.75000000000000 0.50000000000000 0.75000000000000 1.008 > 1 25 H 0.25000000000000 0.25000000000000 0.00000000000000 1.008 > 1 26 H 0.75000000000000 0.25000000000000 0.00000000000000 1.008 > 1 27 H 0.25000000000000 0.75000000000000 0.00000000000000 1.008 > 1 28 H 0.75000000000000 0.75000000000000 0.00000000000000 1.008 > 1 29 H 0.25000000000000 0.25000000000000 0.50000000000000 1.008 > 1 30 H 0.75000000000000 0.25000000000000 0.50000000000000 1.008 > 1 31 H 0.25000000000000 0.75000000000000 0.50000000000000 1.008 > 1 32 H 0.75000000000000 0.75000000000000 0.50000000000000 1.008 > 1 33 Rb 0.25000000000000 0.00000000000000 0.00000000000000 85.468 > 33 34 Rb 0.75000000000000 0.00000000000000 0.00000000000000 85.468 > 33 35 Rb 0.25000000000000 0.50000000000000 0.00000000000000 85.468 > 33 36 Rb 0.75000000000000 0.50000000000000 0.00000000000000 85.468 > 33 37 Rb 0.25000000000000 0.00000000000000 0.50000000000000 85.468 > 33 38 Rb 0.75000000000000 0.00000000000000 0.50000000000000 85.468 > 33 39 Rb 0.25000000000000 0.50000000000000 0.50000000000000 85.468 > 33 40 Rb 0.75000000000000 0.50000000000000 0.50000000000000 85.468 > 33 41 Rb 0.25000000000000 0.25000000000000 0.25000000000000 85.468 > 33 42 Rb 0.75000000000000 0.25000000000000 0.25000000000000 85.468 > 33 43 Rb 0.25000000000000 0.75000000000000 0.25000000000000 85.468 > 33 44 Rb 0.75000000000000 0.75000000000000 0.25000000000000 85.468 > 33 45 Rb 0.25000000000000 0.25000000000000 0.75000000000000 85.468 > 33 46 Rb 0.75000000000000 0.25000000000000 0.75000000000000 85.468 > 33 47 Rb 0.25000000000000 0.75000000000000 0.75000000000000 85.468 > 33 48 Rb 0.75000000000000 0.75000000000000 0.75000000000000 85.468 > 33 49 Rb 0.00000000000000 0.00000000000000 0.25000000000000 85.468 > 33 50 Rb 0.50000000000000 0.00000000000000 0.25000000000000 85.468 > 33 51 Rb 0.00000000000000 0.50000000000000 0.25000000000000 85.468 > 33 52 Rb 0.50000000000000 0.50000000000000 0.25000000000000 85.468 > 33 53 Rb 0.00000000000000 0.00000000000000 0.75000000000000 85.468 > 33 54 Rb 0.50000000000000 0.00000000000000 0.75000000000000 85.468 > 33 55 Rb 0.00000000000000 0.50000000000000 0.75000000000000 85.468 > 33 56 Rb 0.50000000000000 0.50000000000000 0.75000000000000 85.468 > 33 57 Rb 0.00000000000000 0.25000000000000 0.00000000000000 85.468 > 33 58 Rb 0.50000000000000 0.25000000000000 0.00000000000000 85.468 > 33 59 Rb 0.00000000000000 0.75000000000000 0.00000000000000 85.468 > 33 60 Rb 0.50000000000000 0.75000000000000 0.00000000000000 85.468 > 33 61 Rb 0.00000000000000 0.25000000000000 0.50000000000000 85.468 > 33 62 Rb 0.50000000000000 0.25000000000000 0.50000000000000 85.468 > 33 63 Rb 0.00000000000000 0.75000000000000 0.50000000000000 85.468 > 33 64 Rb 0.50000000000000 0.75000000000000 0.50000000000000 85.468 > 33 ---------------------------------------------------------------------------- NAC parameters were read from "phono3py.yaml". --------------------------- Dielectric constant ---------------------------- 2.9962920 0.0000000 0.0000000 0.0000000 2.9962920 0.0000000 0.0000000 0.0000000 2.9962920 -------------------------- Born effective charges -------------------------- 1 H -1.0344081 0.0000000 0.0000000 0.0000000 -1.0344081 0.0000000 0.0000000 0.0000000 -1.0344081 2 Rb 1.0344081 0.0000000 0.0000000 0.0000000 1.0344081 0.0000000 0.0000000 0.0000000 1.0344081 ---------------------------------------------------------------------------- fc3 was read from "fc3.hdf5". fc2 was read from "fc2.hdf5". ----------------------------- Force constants ------------------------------ Max drift of fc3: 0.00000000 (xyx) 0.00000000 (xyx) 0.00000000 (xxy) 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 ... [ 15 15 15 ] 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: 1.12, Number of G-points: 307, Lambda: 0.20 Running harmonic phonon calculations... -------------------- Lattice thermal conductivity (RTA) -------------------- ======================= Grid point 0 (1/120) ======================= q-point: ( 0.00 0.00 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.15e-04 1.10e-04 Number of triplets: 120 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 13.504 ( 0.000 0.000 0.000) 0.000 13.504 ( 0.000 0.000 0.000) 0.000 13.504 ( 0.000 0.000 0.000) 0.000 ======================= Grid point 1 (2/120) ======================= q-point: ( 0.07 0.00 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.15e-04 1.10e-04 Number of triplets: 344 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.382 ( -11.015 11.015 11.015) 19.079 0.382 ( -11.015 11.015 11.015) 19.079 0.581 ( -16.943 16.943 16.943) 29.346 13.564 ( -3.611 3.611 3.611) 6.254 13.564 ( -3.611 3.611 3.611) 6.254 22.116 ( 1.453 -1.453 -1.453) 2.516 ======================= Grid point 2 (3/120) ======================= q-point: ( 0.13 0.00 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.15e-04 1.10e-04 Number of triplets: 344 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.738 ( -9.869 9.869 9.869) 17.094 0.738 ( -9.869 9.869 9.869) 17.094 1.140 ( -15.985 15.985 15.985) 27.688 13.755 ( -7.795 7.795 7.795) 13.501 13.755 ( -7.795 7.795 7.795) 13.501 22.056 ( 1.856 -1.856 -1.856) 3.214 ======================= Grid point 3 (4/120) ======================= q-point: ( 0.20 0.00 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.15e-04 1.10e-04 Number of triplets: 344 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.043 ( -8.119 8.119 8.119) 14.062 1.043 ( -8.119 8.119 8.119) 14.062 1.655 ( -14.314 14.314 14.314) 24.792 14.091 ( -11.884 11.884 11.884) 20.584 14.091 ( -11.884 11.884 11.884) 20.584 22.004 ( 1.002 -1.002 -1.002) 1.736 ======================= Grid point 4 (5/120) ======================= q-point: ( 0.27 0.00 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.15e-04 1.10e-04 Number of triplets: 344 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.284 ( -6.100 6.100 6.100) 10.565 1.284 ( -6.100 6.100 6.100) 10.565 2.102 ( -11.933 11.933 11.933) 20.668 14.540 ( -14.194 14.194 14.194) 24.584 14.540 ( -14.194 14.194 14.194) 24.584 21.994 ( -0.384 0.384 0.384) 0.665 ======================= Grid point 5 (6/120) ======================= q-point: ( 0.33 0.00 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.15e-04 1.10e-04 Number of triplets: 344 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.457 ( -4.145 4.145 4.145) 7.179 1.457 ( -4.145 4.145 4.145) 7.179 2.457 ( -8.954 8.954 8.954) 15.508 15.017 ( -13.403 13.403 13.403) 23.215 15.017 ( -13.403 13.403 13.403) 23.215 22.025 ( -1.329 1.329 1.329) 2.302 ======================= Grid point 6 (7/120) ======================= q-point: ( 0.40 0.00 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.15e-04 1.10e-04 Number of triplets: 344 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.567 ( -2.387 2.387 2.387) 4.134 1.567 ( -2.387 2.387 2.387) 4.134 2.703 ( -5.544 5.544 5.544) 9.603 15.412 ( -9.470 9.470 9.470) 16.402 15.412 ( -9.470 9.470 9.470) 16.402 22.073 ( -1.336 1.336 1.336) 2.314 ======================= Grid point 7 (8/120) ======================= q-point: ( 0.47 0.00 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.15e-04 1.10e-04 Number of triplets: 344 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.621 ( -0.779 0.779 0.779) 1.349 1.621 ( -0.779 0.779 0.779) 1.349 2.830 ( -1.877 1.877 1.877) 3.251 15.634 ( -3.400 3.400 3.400) 5.889 15.634 ( -3.400 3.400 3.400) 5.889 22.107 ( -0.544 0.544 0.544) 0.943 ======================= Grid point 16 (9/120) ======================= q-point: ( 0.07 0.07 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.15e-04 1.10e-04 Number of triplets: 288 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.368 ( 0.000 0.000 15.835) 15.835 0.368 ( 0.000 0.000 15.835) 15.835 0.745 ( 0.000 0.000 31.852) 31.852 13.606 ( 0.000 0.000 8.708) 8.708 13.606 ( 0.000 0.000 8.708) 8.708 22.067 ( -0.000 -0.000 -6.911) 6.911 ======================= Grid point 17 (10/120) ======================= q-point: ( 0.13 0.07 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.15e-04 1.10e-04 Number of triplets: 904 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.630 ( -7.092 7.092 12.514) 16.038 0.670 ( -9.275 9.275 12.589) 18.181 1.152 ( -5.444 5.444 27.504) 28.561 13.741 ( -2.310 2.310 12.305) 12.732 13.763 ( -3.511 3.511 12.304) 13.268 21.987 ( -1.469 1.469 -10.351) 10.557 ======================= Grid point 18 (11/120) ======================= q-point: ( 0.20 0.07 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.15e-04 1.10e-04 Number of triplets: 904 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.928 ( -7.963 7.963 9.327) 14.622 1.007 ( -8.102 8.102 11.214) 16.032 1.588 ( -8.530 8.530 21.251) 24.436 14.008 ( -7.544 7.544 15.509) 18.824 14.045 ( -7.641 7.641 15.341) 18.765 21.907 ( -2.998 2.998 -12.238) 12.951 ======================= Grid point 19 (12/120) ======================= q-point: ( 0.27 0.07 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.15e-04 1.10e-04 Number of triplets: 904 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.189 ( -6.872 6.872 6.854) 11.893 1.278 ( -5.205 5.205 10.202) 12.580 2.003 ( -9.638 9.638 15.283) 20.478 14.421 ( -11.629 11.629 18.157) 24.498 14.443 ( -11.110 11.110 16.834) 23.027 21.855 ( -5.363 5.363 -13.527) 15.507 ======================= Grid point 20 (13/120) ======================= q-point: ( 0.33 0.07 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.15e-04 1.10e-04 Number of triplets: 904 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.390 ( -5.093 5.093 4.858) 8.689 1.473 ( -2.612 2.612 8.760) 9.507 2.358 ( -8.880 8.880 10.100) 16.115 14.899 ( -12.185 12.185 15.835) 23.403 14.909 ( -12.214 12.214 18.883) 25.591 21.843 ( -7.821 7.821 -15.100) 18.717 ======================= Grid point 21 (14/120) ======================= q-point: ( 0.40 0.07 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.15e-04 1.10e-04 Number of triplets: 904 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.529 ( -3.196 3.196 3.213) 5.545 1.598 ( -0.598 0.598 7.129) 7.179 2.624 ( -6.761 6.761 5.511) 11.036 15.317 ( -10.005 10.005 12.279) 18.734 15.358 ( -8.846 8.846 16.704) 20.869 21.860 ( -9.550 9.550 -17.034) 21.739 ======================= Grid point 22 (15/120) ======================= q-point: ( 0.47 0.07 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.15e-04 1.10e-04 Number of triplets: 904 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.609 ( -1.391 1.391 1.795) 2.663 1.664 ( 1.049 -1.049 5.480) 5.677 2.782 ( -3.783 3.783 1.323) 5.512 15.600 ( -4.951 4.951 6.929) 9.851 15.654 ( -2.715 2.715 11.658) 12.274 21.883 ( -10.132 10.132 -18.509) 23.407 ======================= Grid point 23 (16/120) ======================= q-point: (-0.47 0.07 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.15e-04 1.10e-04 Number of triplets: 904 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.634 ( 0.313 -0.313 0.532) 0.692 1.675 ( 2.567 -2.567 3.764) 5.230 2.822 ( -0.322 0.322 -2.484) 2.526 15.681 ( 1.788 -1.788 0.831) 2.662 15.730 ( 4.312 -4.312 4.741) 7.725 21.896 ( -9.504 9.504 -18.534) 22.894 ======================= Grid point 24 (17/120) ======================= q-point: (-0.40 0.07 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.15e-04 1.10e-04 Number of triplets: 904 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.607 ( 2.013 -2.013 -0.572) 2.904 1.632 ( 4.093 -4.093 1.824) 6.069 2.741 ( 3.358 -3.358 -5.746) 7.455 15.538 ( 8.662 -8.662 -4.958) 13.215 15.572 ( 10.561 -10.561 -2.215) 15.099 21.894 ( -7.973 7.973 -16.749) 20.191 ======================= Grid point 25 (18/120) ======================= q-point: (-0.33 0.07 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.15e-04 1.10e-04 Number of triplets: 904 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.529 ( 4.692 -4.692 -1.048) 6.717 1.529 ( 4.863 -4.863 -0.953) 6.943 2.544 ( 7.078 -7.078 -8.145) 12.905 15.195 ( 13.973 -13.973 -9.285) 21.834 15.226 ( 14.879 -14.879 -7.013) 22.180 21.882 ( -6.258 6.258 -13.495) 16.138 ======================= Grid point 26 (19/120) ======================= q-point: (-0.27 0.07 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.15e-04 1.10e-04 Number of triplets: 904 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.362 ( 7.334 -7.334 -3.236) 10.865 1.397 ( 6.076 -6.076 -2.238) 8.880 2.243 ( 10.731 -10.731 -9.239) 17.767 14.730 ( 16.242 -16.242 -10.968) 25.453 14.776 ( 16.596 -16.596 -8.114) 24.834 21.879 ( -5.126 5.126 -9.417) 11.884 ======================= Grid point 27 (20/120) ======================= q-point: (-0.20 0.07 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.15e-04 1.10e-04 Number of triplets: 904 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.125 ( 8.994 -8.994 -5.876) 14.011 1.203 ( 8.634 -8.634 -2.669) 12.499 1.859 ( 14.233 -14.233 -8.548) 21.868 14.254 ( 14.939 -14.939 -9.390) 23.120 14.327 ( 15.636 -15.636 -5.689) 22.833 21.907 ( -4.762 4.762 -5.308) 8.575 ======================= Grid point 28 (21/120) ======================= q-point: (-0.13 0.07 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.15e-04 1.10e-04 Number of triplets: 904 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.830 ( 10.565 -10.565 -6.622) 16.343 0.949 ( 11.269 -11.269 -2.326) 16.105 1.418 ( 17.454 -17.454 -5.688) 25.331 13.873 ( 11.081 -11.081 -5.181) 16.505 13.962 ( 12.695 -12.695 -1.943) 18.058 21.972 ( -4.537 4.537 -2.021) 6.727 ======================= Grid point 29 (22/120) ======================= q-point: (-0.07 0.07 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.15e-04 1.10e-04 Number of triplets: 512 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.528 ( 11.671 -11.671 0.000) 16.505 0.652 ( 13.404 -13.404 0.000) 18.956 0.957 ( 19.991 -19.991 0.000) 28.271 13.644 ( 6.666 -6.666 0.000) 9.428 13.709 ( 8.862 -8.862 0.000) 12.532 22.056 ( -3.596 3.596 -0.000) 5.085 ======================= Grid point 32 (23/120) ======================= q-point: ( 0.13 0.13 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.15e-04 1.10e-04 Number of triplets: 288 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.706 ( 0.000 0.000 13.962) 13.962 0.706 ( 0.000 0.000 13.962) 13.962 1.416 ( 0.000 0.000 27.273) 27.273 13.872 ( 0.000 0.000 14.104) 14.104 13.872 ( 0.000 0.000 14.104) 14.104 21.806 ( -0.000 -0.000 -16.927) 16.927 ======================= Grid point 33 (24/120) ======================= q-point: ( 0.20 0.13 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.15e-04 1.10e-04 Number of triplets: 904 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.908 ( -4.265 4.265 11.692) 13.156 0.949 ( -7.220 7.220 11.781) 15.590 1.732 ( -2.281 2.281 23.239) 23.462 14.073 ( -3.384 3.384 16.202) 16.893 14.085 ( -4.225 4.225 15.447) 16.562 21.623 ( -3.683 3.683 -22.469) 23.065 ======================= Grid point 34 (25/120) ======================= q-point: ( 0.27 0.13 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.15e-04 1.10e-04 Number of triplets: 904 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.138 ( -5.405 5.405 8.900) 11.732 1.249 ( -7.636 7.636 10.158) 14.826 2.035 ( -4.085 4.085 17.655) 18.576 14.408 ( -8.667 8.667 18.852) 22.486 14.409 ( -8.483 8.483 16.069) 20.053 21.469 ( -7.525 7.525 -27.087) 29.103 ======================= Grid point 35 (26/120) ======================= q-point: ( 0.33 0.13 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.15e-04 1.10e-04 Number of triplets: 904 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.341 ( -4.816 4.816 6.480) 9.401 1.502 ( -4.738 4.738 9.526) 11.647 2.311 ( -5.576 5.576 11.534) 13.972 14.813 ( -11.117 11.117 15.228) 21.887 14.871 ( -11.728 11.728 20.901) 26.682 21.354 ( -11.428 11.428 -31.273) 35.202 ======================= Grid point 36 (27/120) ======================= q-point: ( 0.40 0.13 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.15e-04 1.10e-04 Number of triplets: 904 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.497 ( -3.454 3.454 4.502) 6.643 1.675 ( -1.399 1.399 9.067) 9.280 2.540 ( -5.851 5.851 5.825) 10.120 15.225 ( -10.768 10.768 12.577) 19.751 15.365 ( -10.057 10.057 20.986) 25.352 21.279 ( -15.058 15.058 -34.844) 40.836 ======================= Grid point 37 (28/120) ======================= q-point: ( 0.47 0.13 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.15e-04 1.10e-04 Number of triplets: 904 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.599 ( -1.847 1.847 2.868) 3.879 1.774 ( 1.272 -1.272 8.332) 8.524 2.697 ( -4.569 4.569 0.943) 6.530 15.553 ( -7.179 7.179 8.485) 13.231 15.753 ( -3.969 3.969 17.932) 18.790 21.249 ( -17.909 17.909 -36.231) 44.206 ======================= Grid point 38 (29/120) ======================= q-point: ( 0.53 0.13 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.15e-04 1.10e-04 Number of triplets: 904 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.646 ( -0.232 0.232 1.497) 1.532 1.809 ( 3.395 -3.395 7.217) 8.668 2.762 ( -2.127 2.127 -3.055) 4.288 15.719 ( -1.080 1.080 3.704) 4.006 15.921 ( 4.099 -4.099 11.528) 12.904 21.273 ( -19.122 19.122 -33.683) 43.195 ======================= Grid point 39 (30/120) ======================= q-point: (-0.40 0.13 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.15e-04 1.10e-04 Number of triplets: 904 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.644 ( 1.332 -1.332 0.386) 1.923 1.784 ( 5.302 -5.302 5.628) 9.375 2.724 ( 0.971 -0.971 -5.982) 6.137 15.677 ( 6.194 -6.194 -0.937) 8.810 15.830 ( 11.259 -11.259 3.674) 16.341 21.348 ( -17.925 17.925 -27.397) 37.326 ======================= Grid point 40 (31/120) ======================= q-point: (-0.33 0.13 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.15e-04 1.10e-04 Number of triplets: 904 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.596 ( 2.929 -2.929 -0.415) 4.163 1.694 ( 7.167 -7.167 3.438) 10.703 2.586 ( 4.386 -4.386 -7.395) 9.652 15.427 ( 12.927 -12.927 -4.484) 18.824 15.522 ( 15.899 -15.899 -2.329) 22.605 21.455 ( -14.772 14.772 -19.445) 28.540 ======================= Grid point 41 (32/120) ======================= q-point: (-0.27 0.13 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.15e-04 1.10e-04 Number of triplets: 904 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.502 ( 4.750 -4.750 -0.858) 6.772 1.536 ( 8.975 -8.975 0.796) 12.717 2.365 ( 7.951 -7.951 -6.805) 13.143 15.019 ( 17.294 -17.294 -5.836) 25.144 15.096 ( 17.788 -17.788 -4.337) 25.527 21.572 ( -11.158 11.158 -11.673) 19.629 ======================= Grid point 42 (33/120) ======================= q-point: (-0.20 0.13 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.15e-04 1.10e-04 Number of triplets: 904 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.311 ( 10.533 -10.533 -1.185) 14.943 1.361 ( 6.936 -6.936 -0.833) 9.845 2.081 ( 11.558 -11.558 -4.162) 16.867 14.553 ( 18.052 -18.052 -4.221) 25.876 14.653 ( 17.328 -17.328 -2.746) 24.658 21.697 ( -8.289 8.289 -4.979) 12.736 ======================= Grid point 43 (34/120) ======================= q-point: (-0.13 0.13 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.15e-04 1.10e-04 Number of triplets: 512 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.051 ( 11.404 -11.404 0.000) 16.127 1.172 ( 9.327 -9.327 0.000) 13.190 1.756 ( 14.958 -14.958 0.000) 21.153 14.144 ( 15.410 -15.410 0.000) 21.793 14.267 ( 15.327 -15.327 0.000) 21.675 21.834 ( -6.301 6.301 -0.000) 8.911 ======================= Grid point 48 (35/120) ======================= q-point: ( 0.20 0.20 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.15e-04 1.10e-04 Number of triplets: 288 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.994 ( 0.000 0.000 11.483) 11.483 0.994 ( 0.000 0.000 11.483) 11.483 1.963 ( 0.000 0.000 20.938) 20.938 14.207 ( 0.000 0.000 14.845) 14.845 14.207 ( 0.000 0.000 14.845) 14.845 21.277 ( -0.000 -0.000 -30.254) 30.254 ======================= Grid point 49 (36/120) ======================= q-point: ( 0.27 0.20 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.15e-04 1.10e-04 Number of triplets: 904 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.149 ( -2.807 2.807 9.603) 10.391 1.194 ( -6.252 6.252 9.804) 13.202 2.186 ( -0.662 0.662 16.860) 16.886 14.426 ( -4.934 4.934 14.056) 15.692 14.436 ( -5.838 5.838 15.306) 17.390 20.955 ( -5.072 5.072 -36.759) 37.453 ======================= Grid point 50 (37/120) ======================= q-point: ( 0.33 0.20 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.15e-04 1.10e-04 Number of triplets: 904 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.322 ( -3.755 3.755 7.355) 9.071 1.461 ( -7.560 7.560 8.588) 13.714 2.370 ( -1.292 1.292 11.860) 12.000 14.740 ( -9.202 9.202 12.814) 18.263 14.826 ( -11.886 11.886 17.683) 24.397 20.678 ( -10.107 10.107 -42.611) 44.944 ======================= Grid point 51 (38/120) ======================= q-point: ( 0.40 0.20 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.15e-04 1.10e-04 Number of triplets: 904 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.476 ( -3.355 3.355 5.311) 7.122 1.705 ( -5.208 5.208 8.375) 11.153 2.513 ( -2.309 2.309 6.375) 7.163 15.109 ( -11.106 11.106 10.723) 19.017 15.341 ( -13.596 13.596 20.507) 28.111 20.453 ( -15.259 15.259 -47.649) 52.308 ======================= Grid point 52 (39/120) ======================= q-point: ( 0.47 0.20 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.15e-04 1.10e-04 Number of triplets: 904 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.589 ( -2.221 2.221 3.580) 4.763 1.877 ( -1.462 1.462 8.710) 8.952 2.616 ( -3.036 3.036 0.973) 4.403 15.456 ( -9.713 9.713 7.813) 15.803 15.843 ( -8.584 8.584 21.314) 24.528 20.307 ( -21.019 21.019 -49.700) 57.911 ======================= Grid point 53 (40/120) ======================= q-point: ( 0.53 0.20 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.15e-04 1.10e-04 Number of triplets: 904 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.656 ( -0.802 0.802 2.135) 2.418 1.968 ( 2.101 -2.101 8.776) 9.265 2.667 ( -2.628 2.628 -3.537) 5.131 15.699 ( -5.148 5.148 4.494) 8.556 16.151 ( 1.406 -1.406 17.019) 17.135 20.304 ( -26.398 26.398 -44.887) 58.382 ======================= Grid point 54 (41/120) ======================= q-point: (-0.40 0.20 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.15e-04 1.10e-04 Number of triplets: 904 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.675 ( 0.640 -0.640 0.987) 1.339 1.981 ( 5.074 -5.074 7.858) 10.642 2.653 ( -1.016 1.016 -6.305) 6.467 15.773 ( 1.647 -1.647 1.298) 2.667 16.151 ( 10.924 -10.924 8.287) 17.531 20.484 ( -27.964 27.964 -32.936) 51.466 ======================= Grid point 55 (42/120) ======================= q-point: (-0.33 0.20 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.15e-04 1.10e-04 Number of triplets: 904 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.651 ( 2.022 -2.022 0.201) 2.867 1.915 ( 7.535 -7.535 5.502) 11.993 2.574 ( 1.461 -1.461 -6.502) 6.822 15.651 ( 9.126 -9.126 -1.104) 12.954 15.882 ( 16.460 -16.460 1.007) 23.300 20.789 ( -24.466 24.466 -19.392) 39.663 ======================= Grid point 56 (43/120) ======================= q-point: (-0.27 0.20 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.15e-04 1.10e-04 Number of triplets: 904 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.589 ( 3.441 -3.441 -0.153) 4.868 1.766 ( 9.423 -9.423 2.179) 13.503 2.446 ( 4.571 -4.571 -3.981) 7.592 15.352 ( 15.344 -15.344 -1.807) 21.774 15.475 ( 18.550 -18.550 -1.409) 26.271 21.123 ( -18.501 18.501 -8.205) 27.421 ======================= Grid point 57 (44/120) ======================= q-point: (-0.20 0.20 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.15e-04 1.10e-04 Number of triplets: 512 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.492 ( 5.073 -5.073 0.000) 7.175 1.549 ( 10.534 -10.534 0.000) 14.897 2.280 ( 8.084 -8.084 0.000) 11.432 14.950 ( 18.531 -18.531 0.000) 26.207 15.043 ( 18.503 -18.503 0.000) 26.167 21.430 ( -12.748 12.748 -0.000) 18.029 ======================= Grid point 64 (45/120) ======================= q-point: ( 0.27 0.27 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.15e-04 1.10e-04 Number of triplets: 288 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.224 ( 0.000 0.000 8.833) 8.833 1.224 ( 0.000 0.000 8.833) 8.833 2.357 ( 0.000 0.000 13.972) 13.972 14.514 ( 0.000 0.000 11.918) 11.918 14.514 ( 0.000 0.000 11.918) 11.918 20.443 ( -0.000 -0.000 -43.004) 43.004 ======================= Grid point 65 (46/120) ======================= q-point: ( 0.33 0.27 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.15e-04 1.10e-04 Number of triplets: 904 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.339 ( -2.004 2.004 7.211) 7.749 1.389 ( -5.989 5.989 7.466) 11.290 2.491 ( 0.352 -0.352 10.173) 10.186 14.700 ( -5.456 5.456 9.979) 12.614 14.745 ( -9.164 9.164 11.764) 17.503 19.989 ( -5.018 5.018 -47.622) 48.147 ======================= Grid point 66 (47/120) ======================= q-point: ( 0.40 0.27 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.15e-04 1.10e-04 Number of triplets: 904 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.467 ( -2.761 2.761 5.400) 6.664 1.633 ( -8.006 8.006 6.605) 13.107 2.571 ( 0.616 -0.616 6.018) 6.080 14.976 ( -9.666 9.666 8.020) 15.849 15.197 ( -16.879 16.879 15.229) 28.316 19.592 ( -9.673 9.673 -51.825) 53.600 ======================= Grid point 67 (48/120) ======================= q-point: ( 0.47 0.27 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.15e-04 1.10e-04 Number of triplets: 904 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.578 ( -2.425 2.425 3.729) 5.067 1.876 ( -6.474 6.474 6.687) 11.337 2.601 ( 0.426 -0.426 1.609) 1.718 15.295 ( -11.080 11.080 5.887) 16.739 15.802 ( -17.082 17.082 20.773) 31.860 19.271 ( -16.006 16.006 -54.999) 59.475 ======================= Grid point 68 (49/120) ======================= q-point: ( 0.53 0.27 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.15e-04 1.10e-04 Number of triplets: 904 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.656 ( -1.415 1.415 2.292) 3.043 2.065 ( -2.790 2.790 7.776) 8.720 2.590 ( -0.177 0.177 -3.073) 3.083 15.583 ( -9.072 9.072 3.695) 13.351 16.336 ( -5.932 5.932 22.659) 24.162 19.134 ( -26.910 26.910 -51.624) 64.135 ======================= Grid point 69 (50/120) ======================= q-point: (-0.40 0.27 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.15e-04 1.10e-04 Number of triplets: 904 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.693 ( -0.145 0.145 1.136) 1.155 2.167 ( 2.297 -2.297 8.798) 9.378 2.546 ( -1.248 1.248 -6.881) 7.104 15.766 ( -3.980 3.980 1.682) 5.875 16.501 ( 9.244 -9.244 13.073) 18.488 19.370 ( -36.404 36.404 -33.992) 61.692 ======================= Grid point 70 (51/120) ======================= q-point: (-0.33 0.27 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.15e-04 1.10e-04 Number of triplets: 904 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.690 ( 1.108 -1.108 0.344) 1.604 2.144 ( 7.003 -7.003 5.524) 11.340 2.506 ( -1.498 1.498 -5.319) 5.725 15.788 ( 3.037 -3.037 0.226) 4.301 16.279 ( 16.468 -16.468 2.902) 23.470 19.928 ( -34.748 34.748 -13.698) 51.014 ======================= Grid point 71 (52/120) ======================= q-point: (-0.27 0.27 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.15e-04 1.10e-04 Number of triplets: 512 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.653 ( 2.267 -2.267 0.000) 3.206 1.990 ( 8.893 -8.893 0.000) 12.577 2.485 ( 1.085 -1.085 0.000) 1.535 15.637 ( 10.155 -10.155 0.000) 14.361 15.890 ( 18.471 -18.471 0.000) 26.122 20.559 ( -27.028 27.028 -0.000) 38.223 ======================= Grid point 80 (53/120) ======================= q-point: ( 0.33 0.33 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.15e-04 1.10e-04 Number of triplets: 288 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.393 ( 0.000 0.000 6.215) 6.215 1.393 ( 0.000 0.000 6.215) 6.215 2.596 ( 0.000 0.000 7.366) 7.366 14.734 ( 0.000 0.000 7.531) 7.531 14.734 ( 0.000 0.000 7.531) 7.531 19.391 ( -0.000 -0.000 -48.279) 48.279 ======================= Grid point 81 (54/120) ======================= q-point: ( 0.40 0.33 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.15e-04 1.10e-04 Number of triplets: 904 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.475 ( -1.571 1.571 4.783) 5.274 1.530 ( -6.103 6.103 5.028) 9.988 2.652 ( 0.971 -0.971 4.364) 4.575 14.874 ( -5.743 5.743 5.546) 9.834 14.966 ( -13.449 13.449 7.941) 20.611 18.887 ( -2.927 2.927 -47.551) 47.731 ======================= Grid point 82 (55/120) ======================= q-point: ( 0.47 0.33 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.15e-04 1.10e-04 Number of triplets: 904 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.565 ( -2.216 2.216 3.284) 4.539 1.757 ( -8.762 8.762 4.272) 13.106 2.653 ( 1.915 -1.915 1.613) 3.152 15.108 ( -9.888 9.888 3.838) 14.501 15.522 ( -24.334 24.334 13.786) 37.072 18.440 ( -5.029 5.029 -47.443) 47.973 ======================= Grid point 83 (56/120) ======================= q-point: ( 0.53 0.33 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.15e-04 1.10e-04 Number of triplets: 904 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.642 ( -1.921 1.921 1.918) 3.325 2.001 ( -8.297 8.297 4.130) 12.439 2.603 ( 2.836 -2.836 -0.932) 4.117 15.385 ( -11.054 11.054 2.321) 15.804 16.310 ( -23.213 23.213 24.924) 41.218 18.071 ( -12.296 12.296 -49.055) 52.046 ======================= Grid point 84 (57/120) ======================= q-point: ( 0.60 0.33 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.15e-04 1.10e-04 Number of triplets: 904 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.691 ( -1.020 1.020 0.788) 1.644 2.215 ( -6.155 6.155 4.791) 9.935 2.502 ( 3.830 -3.830 -3.568) 6.486 15.634 ( -8.785 8.785 1.001) 12.464 16.856 ( 5.051 -5.051 20.792) 21.985 18.119 ( -39.535 39.535 -33.115) 64.982 ======================= Grid point 85 (58/120) ======================= q-point: (-0.33 0.33 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.15e-04 1.10e-04 Number of triplets: 512 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.706 ( 0.079 -0.079 0.000) 0.112 2.343 ( 6.662 -6.662 0.000) 9.422 2.390 ( -5.106 5.106 -0.000) 7.221 15.783 ( -3.605 3.605 -0.000) 5.099 16.669 ( 15.633 -15.633 0.000) 22.108 18.950 ( -43.564 43.564 -0.000) 61.608 ======================= Grid point 96 (59/120) ======================= q-point: ( 0.40 0.40 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.15e-04 1.10e-04 Number of triplets: 288 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.505 ( 0.000 0.000 3.682) 3.682 1.505 ( 0.000 0.000 3.682) 3.682 2.702 ( 0.000 0.000 2.378) 2.378 14.858 ( 0.000 0.000 3.654) 3.654 14.858 ( 0.000 0.000 3.654) 3.654 18.371 ( -0.000 -0.000 -39.441) 39.441 ======================= Grid point 97 (60/120) ======================= q-point: ( 0.47 0.40 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.15e-04 1.10e-04 Number of triplets: 904 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.556 ( -1.363 1.363 2.379) 3.062 1.615 ( -6.336 6.336 2.539) 9.314 2.705 ( 1.289 -1.289 0.848) 2.010 14.959 ( -5.853 5.853 2.220) 8.570 15.108 ( -18.582 18.582 4.615) 26.681 17.966 ( 1.083 -1.083 -31.105) 31.142 ======================= Grid point 98 (61/120) ======================= q-point: ( 0.53 0.40 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.15e-04 1.10e-04 Number of triplets: 904 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.614 ( -1.979 1.979 1.101) 3.008 1.823 ( -9.413 9.413 1.514) 13.398 2.665 ( 2.654 -2.654 -0.031) 3.754 15.160 ( -9.959 9.959 1.052) 14.124 15.797 ( -35.123 35.123 8.710) 50.430 17.603 ( 4.528 -4.528 -22.496) 23.389 ======================= Grid point 99 (62/120) ======================= q-point: (-0.40 -0.60 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.15e-04 1.10e-04 Number of triplets: 512 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.664 ( -1.762 1.762 -0.000) 2.492 2.050 ( -9.436 9.436 -0.000) 13.344 2.587 ( 4.104 -4.104 0.000) 5.804 15.410 ( -11.043 11.043 -0.000) 15.618 16.824 ( -46.825 46.825 -0.000) 66.221 17.268 ( 10.559 -10.559 0.000) 14.932 ======================= Grid point 113 (63/120) ======================= q-point: ( 0.47 0.47 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.15e-04 1.10e-04 Number of triplets: 288 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.560 ( 0.000 0.000 1.218) 1.218 1.560 ( 0.000 0.000 1.218) 1.218 2.726 ( 0.000 0.000 0.228) 0.228 14.909 ( 0.000 0.000 1.015) 1.015 14.909 ( 0.000 0.000 1.015) 1.015 17.727 ( -0.000 -0.000 -15.410) 15.410 ======================= Grid point 114 (64/120) ======================= q-point: (-0.47 -0.53 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.15e-04 1.10e-04 Number of triplets: 512 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.582 ( -1.302 1.302 -0.000) 1.842 1.644 ( -6.454 6.454 -0.000) 9.127 2.711 ( 1.385 -1.385 0.000) 1.958 14.983 ( -5.876 5.876 -0.000) 8.310 15.164 ( -21.588 21.588 -0.000) 30.531 17.597 ( 3.768 -3.768 0.000) 5.329 ======================= Grid point 262 (65/120) ======================= q-point: ( 0.20 0.13 0.07) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.15e-04 1.10e-04 Number of triplets: 904 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.814 ( 0.000 8.678 12.818) 15.479 0.906 ( 0.000 13.481 10.406) 17.029 1.493 ( 0.000 7.355 24.224) 25.316 13.910 ( 0.000 5.037 15.580) 16.374 13.980 ( 0.000 9.326 14.416) 17.169 21.857 ( -0.000 2.679 -14.579) 14.823 ======================= Grid point 263 (66/120) ======================= q-point: ( 0.27 0.13 0.07) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.15e-04 1.10e-04 Number of triplets: 1688 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.075 ( -2.792 9.700 10.532) 14.588 1.172 ( -3.232 10.123 9.232) 14.076 1.847 ( -3.624 8.173 18.821) 20.836 14.220 ( -4.912 10.687 18.388) 21.828 14.297 ( -2.842 13.386 16.199) 21.206 21.730 ( -3.864 3.660 -17.794) 18.573 ======================= Grid point 264 (67/120) ======================= q-point: ( 0.33 0.13 0.07) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.15e-04 1.10e-04 Number of triplets: 1688 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.310 ( -1.763 9.177 7.207) 11.801 1.406 ( -3.332 5.692 9.393) 11.478 2.176 ( -6.324 8.020 13.043) 16.566 14.655 ( -8.121 14.092 19.245) 25.197 14.707 ( -6.143 15.993 17.600) 24.562 21.629 ( -8.928 4.395 -20.835) 23.090 ======================= Grid point 265 (68/120) ======================= q-point: ( 0.40 0.13 0.07) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.15e-04 1.10e-04 Number of triplets: 1688 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.481 ( -0.916 6.839 4.476) 8.225 1.584 ( -0.871 3.052 9.152) 9.687 2.457 ( -7.398 6.696 7.742) 12.630 15.111 ( -7.743 14.402 15.685) 22.658 15.174 ( -7.248 14.701 19.119) 25.183 21.558 ( -14.669 4.277 -24.095) 28.532 ======================= Grid point 266 (69/120) ======================= q-point: ( 0.47 0.13 0.07) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.15e-04 1.10e-04 Number of triplets: 1688 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.589 ( -0.310 3.919 2.740) 4.792 1.701 ( 2.028 1.673 8.002) 8.423 2.661 ( -6.582 4.399 3.106) 8.504 15.483 ( -4.990 11.019 10.931) 16.304 15.586 ( -3.499 9.848 16.877) 19.851 21.511 ( -20.426 3.072 -26.837) 33.865 ======================= Grid point 267 (70/120) ======================= q-point: ( 0.53 0.13 0.07) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.15e-04 1.10e-04 Number of triplets: 1688 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.641 ( 0.482 1.251 1.497) 2.010 1.758 ( 4.433 0.557 6.378) 7.787 2.769 ( -4.257 1.528 -0.920) 4.616 15.695 ( -0.296 4.142 5.340) 6.764 15.825 ( 3.603 3.409 11.258) 12.302 21.484 ( -25.164 1.106 -27.507) 37.297 ======================= Grid point 278 (71/120) ======================= q-point: ( 0.27 0.20 0.07) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.15e-04 1.10e-04 Number of triplets: 904 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.087 ( 0.000 7.652 11.142) 13.516 1.132 ( 0.000 10.041 9.451) 13.789 1.991 ( 0.000 2.786 19.374) 19.573 14.295 ( 0.000 7.893 17.564) 19.256 14.324 ( 0.000 10.092 15.304) 18.332 21.372 ( -0.000 7.248 -28.774) 29.673 ======================= Grid point 279 (72/120) ======================= q-point: ( 0.33 0.20 0.07) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.15e-04 1.10e-04 Number of triplets: 1688 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.290 ( 0.589 8.709 8.422) 12.130 1.377 ( -5.399 8.456 8.841) 13.372 2.225 ( -1.855 3.092 14.260) 14.709 14.642 ( -3.552 13.429 16.633) 21.670 14.669 ( -5.439 14.170 17.641) 23.272 21.143 ( -5.528 9.886 -34.339) 36.159 ======================= Grid point 280 (73/120) ======================= q-point: ( 0.40 0.20 0.07) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.15e-04 1.10e-04 Number of triplets: 1688 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.457 ( 0.204 7.152 5.860) 9.249 1.615 ( -4.029 5.709 8.913) 11.326 2.424 ( -3.848 3.465 8.625) 10.060 15.033 ( -5.555 15.788 13.828) 21.710 15.143 ( -8.899 15.161 20.402) 26.931 20.946 ( -12.150 11.449 -39.466) 42.851 ======================= Grid point 281 (74/120) ======================= q-point: ( 0.47 0.20 0.07) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.15e-04 1.10e-04 Number of triplets: 1688 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.578 ( 0.235 4.813 4.003) 6.264 1.789 ( -0.390 2.720 8.861) 9.278 2.581 ( -5.145 3.318 3.199) 6.908 15.409 ( -4.961 14.317 10.723) 18.563 15.625 ( -7.277 11.097 20.307) 24.259 20.791 ( -19.886 11.967 -43.088) 48.941 ======================= Grid point 282 (75/120) ======================= q-point: ( 0.53 0.20 0.07) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.15e-04 1.10e-04 Number of triplets: 1688 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.650 ( 0.770 2.484 2.581) 3.664 1.886 ( 3.050 0.068 8.333) 8.874 2.680 ( -4.784 2.201 -1.398) 5.448 15.682 ( -1.609 9.018 6.732) 11.368 15.968 ( -0.508 3.223 16.612) 16.930 20.707 ( -28.138 11.522 -42.531) 52.282 ======================= Grid point 283 (76/120) ======================= q-point: (-0.40 0.20 0.07) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.15e-04 1.10e-04 Number of triplets: 1688 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.675 ( 1.640 0.345 1.466) 2.227 1.911 ( 5.650 -2.300 7.089) 9.353 2.703 ( -2.745 0.330 -4.760) 5.505 15.783 ( 3.542 0.900 2.626) 4.499 16.058 ( 8.281 -5.398 8.906) 13.305 20.736 ( -34.306 9.688 -35.962) 50.636 ======================= Grid point 284 (77/120) ======================= q-point: (-0.33 0.20 0.07) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.15e-04 1.10e-04 Number of triplets: 1688 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.655 ( 2.685 -1.716 0.699) 3.263 1.866 ( 7.568 -4.589 4.914) 10.123 2.643 ( 0.524 -1.793 -6.409) 6.675 15.679 ( 9.398 -7.832 -0.780) 12.259 15.874 ( 14.843 -12.226 0.547) 19.237 20.877 ( -35.586 6.148 -25.579) 44.254 ======================= Grid point 285 (78/120) ======================= q-point: (-0.27 0.20 0.07) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.15e-04 1.10e-04 Number of triplets: 1688 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.592 ( 3.894 -3.959 0.441) 5.571 1.746 ( 8.950 -6.805 1.764) 11.381 2.511 ( 4.687 -3.767 -5.866) 8.400 15.392 ( 14.867 -14.243 -2.719) 20.767 15.497 ( 17.736 -16.693 -4.034) 24.688 21.081 ( -32.476 1.888 -15.205) 35.908 ======================= Grid point 286 (79/120) ======================= q-point: (-0.20 0.20 0.07) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.15e-04 1.10e-04 Number of triplets: 1688 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.487 ( 5.624 -6.830 1.082) 8.913 1.554 ( 9.637 -8.405 -1.592) 12.887 2.326 ( 9.484 -5.457 -3.365) 11.448 14.988 ( 19.308 -16.396 -2.785) 25.483 15.048 ( 17.320 -18.617 -3.307) 25.642 21.300 ( -27.537 -1.564 -6.575) 28.355 ======================= Grid point 287 (80/120) ======================= q-point: (-0.13 0.20 0.07) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.15e-04 1.10e-04 Number of triplets: 904 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.304 ( 10.689 -10.787 0.000) 15.187 1.350 ( 6.997 -8.081 0.000) 10.690 2.101 ( 14.446 -6.939 -0.000) 16.026 14.560 ( 20.242 -15.196 0.000) 25.312 14.636 ( 16.595 -16.756 0.000) 23.583 21.518 ( -22.570 -3.377 0.000) 22.821 ======================= Grid point 294 (81/120) ======================= q-point: ( 0.33 0.27 0.07) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.15e-04 1.10e-04 Number of triplets: 904 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.312 ( 0.000 7.373 8.767) 11.455 1.328 ( 0.000 7.761 7.837) 11.030 2.358 ( 0.000 0.231 12.998) 13.000 14.643 ( 0.000 11.098 12.474) 16.696 14.670 ( 0.000 12.676 15.168) 19.768 20.556 ( -0.000 9.354 -43.005) 44.011 ======================= Grid point 295 (82/120) ======================= q-point: ( 0.40 0.27 0.07) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.15e-04 1.10e-04 Number of triplets: 1688 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.457 ( 2.095 7.343 6.405) 9.967 1.563 ( -6.493 8.354 7.457) 12.945 2.482 ( -0.559 -0.110 8.497) 8.516 14.945 ( -3.012 15.514 10.942) 19.222 15.073 ( -8.078 17.666 16.969) 25.793 20.196 ( -6.193 12.319 -48.496) 50.418 ======================= Grid point 296 (83/120) ======================= q-point: ( 0.47 0.27 0.07) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.15e-04 1.10e-04 Number of triplets: 1688 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.575 ( 1.347 5.827 4.603) 7.547 1.801 ( -5.167 6.412 7.456) 11.109 2.562 ( -1.572 0.003 3.625) 3.951 15.288 ( -4.429 16.897 8.756) 19.539 15.598 ( -11.687 16.230 19.893) 28.208 19.887 ( -14.016 14.733 -52.812) 56.592 ======================= Grid point 297 (84/120) ======================= q-point: ( 0.53 0.27 0.07) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.15e-04 1.10e-04 Number of triplets: 1688 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.659 ( 1.378 3.906 3.112) 5.181 1.980 ( -1.445 2.858 8.046) 8.660 2.601 ( -2.736 0.381 -1.329) 3.065 15.597 ( -3.026 14.353 6.053) 15.868 16.085 ( -7.307 7.182 20.667) 23.067 19.685 ( -25.045 17.818 -52.592) 60.915 ======================= Grid point 298 (85/120) ======================= q-point: ( 0.60 0.27 0.07) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.15e-04 1.10e-04 Number of triplets: 1688 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.702 ( 1.964 2.017 1.890) 3.391 2.074 ( 2.759 -1.434 8.328) 8.889 2.602 ( -3.121 0.686 -5.313) 6.200 15.793 ( 0.913 8.173 3.319) 8.868 16.323 ( 3.499 -5.770 14.403) 15.905 19.710 ( -37.279 20.271 -42.422) 60.003 ======================= Grid point 299 (86/120) ======================= q-point: (-0.33 0.27 0.07) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.15e-04 1.10e-04 Number of triplets: 1688 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.704 ( 2.829 0.320 0.958) 3.004 2.070 ( 5.973 -5.718 6.625) 10.595 2.570 ( -1.803 0.553 -6.354) 6.628 15.823 ( 6.560 -0.151 1.085) 6.651 16.209 ( 12.014 -15.373 4.301) 19.979 20.008 ( -42.874 17.711 -25.312) 52.844 ======================= Grid point 300 (87/120) ======================= q-point: (-0.27 0.27 0.07) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.15e-04 1.10e-04 Number of triplets: 1688 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.668 ( 3.768 -1.233 0.364) 3.981 1.961 ( 7.727 -8.995 2.810) 12.187 2.515 ( 1.371 -0.588 -3.812) 4.094 15.669 ( 12.720 -8.273 -0.122) 15.175 15.861 ( 15.279 -19.856 -0.952) 25.072 20.450 ( -40.439 10.902 -10.405) 43.156 ======================= Grid point 301 (88/120) ======================= q-point: (-0.20 0.27 0.07) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.15e-04 1.10e-04 Number of triplets: 904 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.599 ( 4.685 -2.933 0.000) 5.527 1.768 ( 8.784 -10.579 0.000) 13.750 2.437 ( 5.426 -2.784 -0.000) 6.098 15.365 ( 17.715 -14.018 0.000) 22.591 15.440 ( 16.117 -20.742 0.000) 26.268 20.900 ( -34.337 3.720 0.000) 34.538 ======================= Grid point 310 (89/120) ======================= q-point: ( 0.40 0.33 0.07) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.15e-04 1.10e-04 Number of triplets: 904 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.482 ( 0.000 7.375 6.245) 9.664 1.483 ( 0.000 6.723 5.861) 8.919 2.579 ( 0.000 -1.359 6.784) 6.918 14.876 ( 0.000 12.196 8.084) 14.632 14.970 ( 0.000 18.641 11.431) 21.867 19.482 ( -0.000 7.968 -50.329) 50.956 ======================= Grid point 311 (90/120) ======================= q-point: ( 0.47 0.33 0.07) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.15e-04 1.10e-04 Number of triplets: 1688 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.580 ( 2.930 6.670 4.455) 8.540 1.709 ( -7.414 8.784 5.368) 12.686 2.613 ( 0.410 -2.240 3.325) 4.030 15.139 ( -2.466 16.849 6.316) 18.162 15.433 ( -11.771 23.832 15.153) 30.597 19.029 ( -5.206 9.729 -52.643) 53.787 ======================= Grid point 312 (91/120) ======================= q-point: ( 0.53 0.33 0.07) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.15e-04 1.10e-04 Number of triplets: 1688 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.662 ( 2.293 5.398 2.997) 6.586 1.948 ( -7.034 7.581 5.412) 11.672 2.596 ( 0.579 -2.842 -0.195) 2.907 15.434 ( -3.318 17.858 4.397) 18.688 16.062 ( -15.897 18.822 21.994) 33.026 18.654 ( -13.840 13.865 -54.140) 57.575 ======================= Grid point 313 (92/120) ======================= q-point: ( 0.60 0.33 0.07) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.15e-04 1.10e-04 Number of triplets: 1688 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.714 ( 2.339 3.742 1.732) 4.740 2.148 ( -4.075 4.287 6.633) 8.887 2.534 ( 0.301 -2.841 -4.146) 5.035 15.691 ( -1.620 14.756 2.544) 15.061 16.573 ( -4.006 -0.475 22.539) 22.897 18.537 ( -32.554 25.508 -45.954) 61.824 ======================= Grid point 314 (93/120) ======================= q-point: (-0.33 0.33 0.07) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.15e-04 1.10e-04 Number of triplets: 1688 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.732 ( 2.809 2.067 0.708) 3.559 2.260 ( 2.475 -3.407 7.958) 9.003 2.454 ( -2.403 0.895 -7.315) 7.752 15.841 ( 2.457 8.274 0.985) 8.687 16.584 ( 10.118 -16.872 7.262) 20.971 18.965 ( -47.473 30.262 -19.460) 59.566 ======================= Grid point 315 (94/120) ======================= q-point: (-0.27 0.33 0.07) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.15e-04 1.10e-04 Number of triplets: 904 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.715 ( 3.367 0.487 -0.000) 3.402 2.165 ( 6.582 -8.999 0.000) 11.149 2.475 ( -2.100 2.545 -0.000) 3.299 15.835 ( 7.893 0.026 -0.000) 7.893 16.256 ( 13.680 -20.713 0.000) 24.823 19.706 ( -46.799 21.666 0.000) 51.571 ======================= Grid point 326 (95/120) ======================= q-point: ( 0.47 0.40 0.07) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.15e-04 1.10e-04 Number of triplets: 904 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.591 ( 0.000 6.509 3.657) 7.466 1.594 ( 0.000 7.458 3.728) 8.338 2.675 ( -0.000 -2.284 2.089) 3.096 15.011 ( 0.000 13.156 4.068) 13.771 15.192 ( 0.000 26.438 8.392) 27.738 18.391 ( -0.000 2.301 -43.466) 43.527 ======================= Grid point 327 (96/120) ======================= q-point: ( 0.53 0.40 0.07) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.15e-04 1.10e-04 Number of triplets: 1688 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.657 ( 3.557 6.583 2.314) 7.832 1.803 ( -8.366 9.335 2.883) 12.863 2.649 ( 1.099 -3.600 0.316) 3.777 15.238 ( -1.796 17.855 2.669) 18.143 15.768 ( -17.515 34.295 14.273) 41.069 17.944 ( -1.461 0.399 -40.126) 40.155 ======================= Grid point 328 (97/120) ======================= q-point: ( 0.60 0.40 0.07) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.15e-04 1.10e-04 Number of triplets: 1688 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.708 ( 2.891 5.401 1.050) 6.215 2.037 ( -8.964 8.999 2.195) 12.890 2.577 ( 2.413 -5.058 -0.879) 5.672 15.496 ( -2.563 18.526 1.275) 18.746 16.627 ( -24.274 27.693 27.980) 46.250 17.545 ( -7.875 5.135 -41.454) 42.507 ======================= Grid point 329 (98/120) ======================= q-point: (-0.33 0.40 0.07) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.15e-04 1.10e-04 Number of triplets: 904 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.734 ( 2.732 3.785 -0.000) 4.668 2.243 ( -7.811 7.527 -0.000) 10.848 2.464 ( 4.072 -6.715 0.000) 7.854 15.719 ( -1.069 15.031 -0.000) 15.069 16.954 ( 9.488 -17.171 0.000) 19.618 17.875 ( -47.705 41.883 -0.000) 63.482 ======================= Grid point 342 (99/120) ======================= q-point: ( 0.53 0.47 0.07) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.15e-04 1.10e-04 Number of triplets: 904 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.646 ( 0.000 6.619 1.255) 6.737 1.650 ( -0.000 7.524 1.238) 7.625 2.695 ( -0.000 -2.710 0.145) 2.714 15.069 ( 0.000 13.722 1.170) 13.772 15.340 ( -0.000 35.164 4.026) 35.394 17.659 ( -0.000 -5.831 -18.280) 19.188 ======================= Grid point 343 (100/120) ======================= q-point: (-0.40 -0.53 0.07) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.15e-04 1.10e-04 Number of triplets: 904 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.683 ( 3.809 6.630 -0.000) 7.646 1.836 ( -8.814 9.625 -0.000) 13.051 2.649 ( 1.380 -4.119 0.000) 4.344 15.267 ( -1.506 18.240 -0.000) 18.302 15.977 ( -23.255 45.978 -0.000) 51.525 17.428 ( 3.547 -11.163 0.000) 11.713 ======================= Grid point 523 (101/120) ======================= q-point: ( 0.40 0.27 0.13) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.15e-04 1.10e-04 Number of triplets: 904 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.499 ( 0.000 6.298 6.286) 8.898 1.524 ( 0.000 10.665 8.721) 13.776 2.380 ( 0.000 1.900 9.923) 10.103 14.987 ( 0.000 18.543 13.991) 23.229 15.015 ( 0.000 16.400 19.447) 25.439 20.801 ( -0.000 10.130 -40.657) 41.900 ======================= Grid point 524 (102/120) ======================= q-point: ( 0.47 0.27 0.13) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.15e-04 1.10e-04 Number of triplets: 1688 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.608 ( 1.895 4.763 5.162) 7.274 1.754 ( -2.111 8.917 7.937) 12.123 2.493 ( -2.180 0.994 5.160) 5.689 15.354 ( 0.417 19.184 12.886) 23.114 15.457 ( -6.367 15.654 18.641) 25.160 20.458 ( -8.070 8.196 -46.181) 47.592 ======================= Grid point 525 (103/120) ======================= q-point: ( 0.53 0.27 0.13) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.15e-04 1.10e-04 Number of triplets: 1688 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.682 ( 1.804 2.827 3.963) 5.192 1.934 ( 1.053 5.898 7.646) 9.714 2.569 ( -4.339 0.450 0.416) 4.382 15.672 ( 1.213 14.509 9.966) 17.644 15.892 ( -5.804 11.333 17.220) 21.417 20.141 ( -19.259 4.882 -49.071) 52.940 ======================= Grid point 526 (104/120) ======================= q-point: ( 0.60 0.27 0.13) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.15e-04 1.10e-04 Number of triplets: 1688 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.720 ( 2.184 0.931 2.952) 3.788 2.029 ( 4.644 2.051 6.862) 8.536 2.610 ( -5.104 0.132 -3.399) 6.134 15.855 ( 3.293 5.388 6.403) 8.993 16.179 ( 2.032 4.207 11.939) 12.820 19.932 ( -33.430 1.506 -45.370) 56.376 ======================= Grid point 539 (105/120) ======================= q-point: ( 0.47 0.33 0.13) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.15e-04 1.10e-04 Number of triplets: 904 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.632 ( 0.000 5.430 5.425) 7.676 1.695 ( 0.000 10.746 6.343) 12.479 2.545 ( 0.000 -1.468 4.783) 5.003 15.254 ( 0.000 20.425 9.562) 22.552 15.429 ( 0.000 18.948 17.419) 25.738 19.725 ( -0.000 12.053 -53.008) 54.361 ======================= Grid point 540 (106/120) ======================= q-point: ( 0.53 0.33 0.13) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.15e-04 1.10e-04 Number of triplets: 1688 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.718 ( 3.147 4.395 4.422) 6.984 1.909 ( -3.758 9.057 5.841) 11.414 2.559 ( -0.885 -2.433 0.861) 2.728 15.587 ( 1.873 21.498 7.847) 22.962 15.877 ( -8.433 13.599 19.029) 24.863 19.285 ( -9.171 10.697 -55.510) 57.270 ======================= Grid point 541 (107/120) ======================= q-point: ( 0.60 0.33 0.13) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.15e-04 1.10e-04 Number of triplets: 1688 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.766 ( 3.469 3.011 3.290) 5.650 2.092 ( -1.232 5.228 6.361) 8.326 2.534 ( -2.351 -2.424 -3.278) 4.706 15.848 ( 4.524 16.652 5.791) 18.201 16.286 ( -6.535 2.542 18.143) 19.451 18.973 ( -24.578 10.618 -51.551) 58.088 ======================= Grid point 542 (108/120) ======================= q-point: (-0.33 0.33 0.13) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.15e-04 1.10e-04 Number of triplets: 1688 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.781 ( 3.921 1.552 2.228) 4.769 2.177 ( 3.335 -1.771 6.264) 7.314 2.500 ( -4.001 0.214 -5.908) 7.138 15.975 ( 7.643 7.624 4.153) 11.567 16.405 ( 4.769 -10.652 7.791) 14.032 18.988 ( -43.570 10.697 -34.185) 56.404 ======================= Grid point 543 (109/120) ======================= q-point: (-0.27 0.33 0.13) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.15e-04 1.10e-04 Number of triplets: 1688 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.762 ( 4.513 0.142 1.224) 4.678 2.111 ( 5.584 -8.436 2.272) 10.369 2.504 ( -2.304 2.529 -3.243) 4.714 15.938 ( 11.519 -2.529 3.451) 12.288 16.158 ( 11.158 -18.393 -2.619) 21.672 19.374 ( -52.242 5.658 -13.515) 54.257 ======================= Grid point 544 (110/120) ======================= q-point: (-0.20 0.33 0.13) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.15e-04 1.10e-04 Number of triplets: 904 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.709 ( 4.996 -1.480 -0.000) 5.210 1.941 ( 6.471 -10.696 0.000) 12.501 2.515 ( 1.450 1.305 -0.000) 1.951 15.746 ( 16.352 -8.667 -0.000) 18.507 15.755 ( 11.560 -22.983 0.000) 25.726 19.916 ( -51.221 -1.923 0.000) 51.257 ======================= Grid point 555 (111/120) ======================= q-point: ( 0.53 0.40 0.13) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.15e-04 1.10e-04 Number of triplets: 904 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.739 ( 0.000 5.629 3.944) 6.873 1.810 ( -0.000 10.873 3.835) 11.530 2.605 ( -0.000 -3.813 0.847) 3.906 15.419 ( 0.000 22.031 5.165) 22.629 15.824 ( -0.000 24.081 18.199) 30.184 18.505 ( -0.000 8.077 -52.450) 53.068 ======================= Grid point 556 (112/120) ======================= q-point: ( 0.60 0.40 0.13) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.15e-04 1.10e-04 Number of triplets: 1688 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.801 ( 4.667 5.137 2.736) 7.460 2.015 ( -6.207 9.377 3.443) 11.760 2.547 ( 0.517 -5.272 -1.375) 5.472 15.715 ( 2.919 23.154 3.626) 23.617 16.357 ( -10.524 12.928 24.722) 29.817 18.058 ( -9.580 9.922 -51.010) 52.842 ======================= Grid point 557 (113/120) ======================= q-point: ( 0.67 0.40 0.13) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.15e-04 1.10e-04 Number of triplets: 1688 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.821 ( 4.902 3.905 1.359) 6.413 2.217 ( -5.433 6.540 4.182) 9.475 2.444 ( 1.077 -6.192 -3.707) 7.297 15.936 ( 6.394 18.954 1.969) 20.100 16.711 ( 0.354 -13.046 17.161) 21.560 17.973 ( -35.328 22.474 -31.594) 52.454 ======================= Grid point 558 (114/120) ======================= q-point: (-0.27 0.40 0.13) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.15e-04 1.10e-04 Number of triplets: 904 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.808 ( 4.844 2.279 -0.000) 5.353 2.285 ( 4.021 -9.079 0.000) 9.930 2.391 ( -5.093 5.737 -0.000) 7.671 16.027 ( 9.909 10.814 -0.000) 14.667 16.502 ( 8.123 -22.511 0.000) 23.932 18.568 ( -50.578 17.814 0.000) 53.624 ======================= Grid point 571 (115/120) ======================= q-point: ( 0.60 0.47 0.13) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.15e-04 1.10e-04 Number of triplets: 904 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.803 ( 0.000 6.280 1.524) 6.462 1.867 ( -0.000 10.958 1.282) 11.033 2.605 ( -0.000 -5.244 -0.327) 5.254 15.494 ( 0.000 22.968 1.578) 23.022 16.252 ( -0.000 38.100 17.376) 41.875 17.499 ( -0.000 -6.266 -31.640) 32.254 ======================= Grid point 572 (116/120) ======================= q-point: (-0.33 -0.53 0.13) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.15e-04 1.10e-04 Number of triplets: 904 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.833 ( 5.457 5.714 -0.000) 7.902 2.056 ( -7.706 9.772 -0.000) 12.445 2.526 ( 1.369 -6.742 0.000) 6.880 15.755 ( 3.258 23.808 -0.000) 24.029 17.003 ( -24.175 39.946 -0.000) 46.692 17.096 ( 3.158 -18.037 0.000) 18.311 ======================= Grid point 785 (117/120) ======================= q-point: ( 0.60 0.40 0.20) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.15e-04 1.10e-04 Number of triplets: 904 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.821 ( 0.000 1.437 4.716) 4.930 2.059 ( -0.000 10.808 3.943) 11.505 2.508 ( -0.000 -4.697 -1.779) 5.022 15.960 ( 0.000 24.836 6.617) 25.702 16.134 ( -0.000 3.136 19.082) 19.338 18.689 ( -0.000 4.863 -54.770) 54.986 ======================= Grid point 786 (118/120) ======================= q-point: ( 0.67 0.40 0.20) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.15e-04 1.10e-04 Number of triplets: 1688 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.864 ( 2.649 0.345 4.089) 4.884 2.215 ( 0.214 7.456 3.659) 8.309 2.422 ( -2.083 -5.127 -4.469) 7.113 16.186 ( 10.776 10.137 9.123) 17.381 16.397 ( -5.785 1.168 11.626) 13.039 18.234 ( -19.137 0.593 -45.047) 48.947 ======================= Grid point 801 (119/120) ======================= q-point: ( 0.67 0.47 0.20) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.15e-04 1.10e-04 Number of triplets: 904 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.906 ( 0.000 2.637 2.330) 3.519 2.119 ( -0.000 10.875 1.323) 10.955 2.461 ( -0.000 -7.471 -1.656) 7.652 16.057 ( 0.000 25.898 2.113) 25.985 16.653 ( -0.000 -5.642 26.973) 27.557 17.562 ( -0.000 11.044 -42.165) 43.587 ======================= Grid point 802 (120/120) ======================= q-point: (-0.27 0.47 0.20) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.15e-04 1.10e-04 Number of triplets: 904 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.918 ( 3.886 1.643 -0.000) 4.219 2.272 ( -4.282 9.120 -0.000) 10.075 2.346 ( 1.352 -9.123 0.000) 9.222 16.288 ( 11.086 22.038 -0.000) 24.669 16.623 ( 2.662 -23.529 0.000) 23.679 17.610 ( -28.545 11.749 0.000) 30.869 =================== 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 3/20250 10.0 341.250 341.250 341.250 -0.000 -0.000 0.000 3/20250 20.0 88.117 88.117 88.117 -0.000 -0.000 0.000 3/20250 30.0 56.069 56.069 56.069 -0.000 -0.000 0.000 3/20250 40.0 46.642 46.642 46.642 -0.000 -0.000 0.000 3/20250 50.0 41.256 41.256 41.256 -0.000 -0.000 0.000 3/20250 60.0 37.237 37.237 37.237 -0.000 -0.000 0.000 3/20250 70.0 33.880 33.880 33.880 -0.000 -0.000 0.000 3/20250 80.0 30.861 30.861 30.861 -0.000 -0.000 0.000 3/20250 90.0 28.017 28.017 28.017 -0.000 -0.000 0.000 3/20250 100.0 25.304 25.304 25.304 -0.000 -0.000 0.000 3/20250 110.0 22.752 22.752 22.752 -0.000 -0.000 0.000 3/20250 120.0 20.413 20.413 20.413 -0.000 -0.000 0.000 3/20250 130.0 18.323 18.323 18.323 -0.000 -0.000 0.000 3/20250 140.0 16.490 16.490 16.490 -0.000 -0.000 0.000 3/20250 150.0 14.902 14.902 14.902 -0.000 -0.000 0.000 3/20250 160.0 13.536 13.536 13.536 -0.000 -0.000 0.000 3/20250 170.0 12.362 12.362 12.362 -0.000 -0.000 0.000 3/20250 180.0 11.352 11.352 11.352 -0.000 -0.000 0.000 3/20250 190.0 10.481 10.481 10.481 -0.000 -0.000 0.000 3/20250 200.0 9.725 9.725 9.725 -0.000 -0.000 0.000 3/20250 210.0 9.067 9.067 9.067 -0.000 -0.000 0.000 3/20250 220.0 8.490 8.490 8.490 -0.000 -0.000 0.000 3/20250 230.0 7.982 7.982 7.982 -0.000 -0.000 0.000 3/20250 240.0 7.531 7.531 7.531 -0.000 -0.000 0.000 3/20250 250.0 7.130 7.130 7.130 -0.000 -0.000 0.000 3/20250 260.0 6.770 6.770 6.770 -0.000 -0.000 0.000 3/20250 270.0 6.446 6.446 6.446 -0.000 -0.000 0.000 3/20250 280.0 6.154 6.154 6.154 -0.000 -0.000 0.000 3/20250 290.0 5.887 5.887 5.887 -0.000 -0.000 0.000 3/20250 300.0 5.645 5.645 5.645 -0.000 -0.000 0.000 3/20250 310.0 5.422 5.422 5.422 -0.000 -0.000 0.000 3/20250 320.0 5.218 5.218 5.218 -0.000 -0.000 0.000 3/20250 330.0 5.029 5.029 5.029 -0.000 -0.000 0.000 3/20250 340.0 4.855 4.855 4.855 -0.000 -0.000 0.000 3/20250 350.0 4.693 4.693 4.693 -0.000 -0.000 0.000 3/20250 360.0 4.542 4.542 4.542 -0.000 -0.000 0.000 3/20250 370.0 4.402 4.402 4.402 -0.000 -0.000 0.000 3/20250 380.0 4.270 4.270 4.270 -0.000 -0.000 0.000 3/20250 390.0 4.147 4.147 4.147 -0.000 -0.000 0.000 3/20250 400.0 4.031 4.031 4.031 -0.000 -0.000 0.000 3/20250 410.0 3.922 3.922 3.922 -0.000 -0.000 0.000 3/20250 420.0 3.819 3.819 3.819 -0.000 -0.000 0.000 3/20250 430.0 3.721 3.721 3.721 -0.000 -0.000 0.000 3/20250 440.0 3.629 3.629 3.629 -0.000 -0.000 0.000 3/20250 450.0 3.542 3.542 3.542 -0.000 -0.000 0.000 3/20250 460.0 3.459 3.459 3.459 -0.000 -0.000 0.000 3/20250 470.0 3.380 3.380 3.380 -0.000 -0.000 0.000 3/20250 480.0 3.305 3.305 3.305 -0.000 -0.000 0.000 3/20250 490.0 3.233 3.233 3.233 -0.000 -0.000 0.000 3/20250 500.0 3.165 3.165 3.165 -0.000 -0.000 0.000 3/20250 510.0 3.099 3.099 3.099 -0.000 -0.000 0.000 3/20250 520.0 3.037 3.037 3.037 -0.000 -0.000 0.000 3/20250 530.0 2.977 2.977 2.977 -0.000 -0.000 0.000 3/20250 540.0 2.919 2.919 2.919 -0.000 -0.000 0.000 3/20250 550.0 2.864 2.864 2.864 -0.000 -0.000 0.000 3/20250 560.0 2.811 2.811 2.811 -0.000 -0.000 0.000 3/20250 570.0 2.760 2.760 2.760 -0.000 -0.000 0.000 3/20250 580.0 2.711 2.711 2.711 -0.000 -0.000 0.000 3/20250 590.0 2.664 2.664 2.664 -0.000 -0.000 0.000 3/20250 600.0 2.618 2.618 2.618 -0.000 -0.000 0.000 3/20250 610.0 2.574 2.574 2.574 -0.000 -0.000 0.000 3/20250 620.0 2.532 2.532 2.532 -0.000 -0.000 0.000 3/20250 630.0 2.491 2.491 2.491 -0.000 -0.000 0.000 3/20250 640.0 2.451 2.451 2.451 -0.000 -0.000 0.000 3/20250 650.0 2.413 2.413 2.413 -0.000 -0.000 0.000 3/20250 660.0 2.376 2.376 2.376 -0.000 -0.000 0.000 3/20250 670.0 2.340 2.340 2.340 -0.000 -0.000 0.000 3/20250 680.0 2.305 2.305 2.305 -0.000 -0.000 0.000 3/20250 690.0 2.271 2.271 2.271 -0.000 -0.000 0.000 3/20250 700.0 2.239 2.239 2.239 -0.000 -0.000 0.000 3/20250 710.0 2.207 2.207 2.207 -0.000 -0.000 0.000 3/20250 720.0 2.176 2.176 2.176 -0.000 -0.000 0.000 3/20250 730.0 2.146 2.146 2.146 -0.000 -0.000 0.000 3/20250 740.0 2.117 2.117 2.117 -0.000 -0.000 0.000 3/20250 750.0 2.089 2.089 2.089 -0.000 -0.000 0.000 3/20250 760.0 2.061 2.061 2.061 -0.000 -0.000 0.000 3/20250 770.0 2.034 2.034 2.034 -0.000 -0.000 0.000 3/20250 780.0 2.008 2.008 2.008 -0.000 -0.000 0.000 3/20250 790.0 1.983 1.983 1.983 -0.000 -0.000 0.000 3/20250 800.0 1.958 1.958 1.958 -0.000 -0.000 0.000 3/20250 810.0 1.934 1.934 1.934 -0.000 -0.000 0.000 3/20250 820.0 1.911 1.911 1.911 -0.000 -0.000 0.000 3/20250 830.0 1.888 1.888 1.888 -0.000 -0.000 0.000 3/20250 840.0 1.865 1.865 1.865 -0.000 -0.000 0.000 3/20250 850.0 1.844 1.844 1.844 -0.000 -0.000 0.000 3/20250 860.0 1.822 1.822 1.822 -0.000 -0.000 0.000 3/20250 870.0 1.802 1.802 1.802 -0.000 -0.000 0.000 3/20250 880.0 1.781 1.781 1.781 -0.000 -0.000 0.000 3/20250 890.0 1.761 1.761 1.761 -0.000 -0.000 0.000 3/20250 900.0 1.742 1.742 1.742 -0.000 -0.000 0.000 3/20250 910.0 1.723 1.723 1.723 -0.000 -0.000 0.000 3/20250 920.0 1.705 1.705 1.705 -0.000 -0.000 0.000 3/20250 930.0 1.686 1.686 1.686 -0.000 -0.000 0.000 3/20250 940.0 1.669 1.669 1.669 -0.000 -0.000 0.000 3/20250 950.0 1.651 1.651 1.651 -0.000 -0.000 0.000 3/20250 960.0 1.634 1.634 1.634 -0.000 -0.000 0.000 3/20250 970.0 1.618 1.618 1.618 -0.000 -0.000 0.000 3/20250 980.0 1.601 1.601 1.601 -0.000 -0.000 0.000 3/20250 990.0 1.585 1.585 1.585 -0.000 -0.000 0.000 3/20250 1000.0 1.570 1.570 1.570 -0.000 -0.000 0.000 3/20250 Thermal conductivity related properties were written into "kappa-m151515.hdf5". Summary of calculation was written in "phono3py.yaml". -------------------------[time 2026-01-08 05:53:26]------------------------- _ ___ _ __ __| | / _ \ '_ \ / _` | | __/ | | | (_| | \___|_| |_|\__,_|