----------------------------- ------- calculate fc2 ------- ----------------------------- _ _ __ | |__ ___ _ __ ___ _ __ _ _ | '_ \| '_ \ / _ \| '_ \ / _ \ | '_ \| | | | | |_) | | | | (_) | | | | (_) || |_) | |_| | | .__/|_| |_|\___/|_| |_|\___(_) .__/ \__, | |_| |_| |___/ 2.47.1 -------------------------[time 2026-01-07 23:56:34]------------------------- Compiled with OpenMP support (max 128 threads). Running in phonopy.load mode. Python version 3.14.2 Spglib version 2.6.1 Crystal structure was read from "phonopy_mlp_eval_fc2_dataset.yaml.xz". Unit of length: angstrom Settings: Supercell: [2 2 2] Primitive matrix: [0. 0.5 0.5] [0.5 0. 0.5] [0.5 0.5 0. ] Spacegroup: Fm-3m (225) Number of symmetry operations in supercell: 1536 ------------------------------ primitive cell ------------------------------ Lattice vectors: a 0.000000000000000 2.827730750000001 2.827730750000001 b 2.827730750000001 0.000000000000000 2.827730750000001 c 2.827730750000001 2.827730750000001 0.000000000000000 Atomic positions (fractional): *1 F 0.50000000000000 0.50000000000000 0.50000000000000 18.998 *2 Rb 0.00000000000000 0.00000000000000 0.00000000000000 85.468 -------------------------------- unit cell --------------------------------- Lattice vectors: a 5.655461500000001 0.000000000000000 0.000000000000000 b 0.000000000000000 5.655461500000001 0.000000000000000 c 0.000000000000000 0.000000000000000 5.655461500000001 Atomic positions (fractional): *1 F 0.50000000000000 0.00000000000000 0.00000000000000 18.998 > 1 2 F 0.50000000000000 0.50000000000000 0.50000000000000 18.998 > 1 3 F 0.00000000000000 0.00000000000000 0.50000000000000 18.998 > 1 4 F 0.00000000000000 0.50000000000000 0.00000000000000 18.998 > 1 *5 Rb 0.00000000000000 0.00000000000000 0.00000000000000 85.468 > 2 6 Rb 0.00000000000000 0.50000000000000 0.50000000000000 85.468 > 2 7 Rb 0.50000000000000 0.00000000000000 0.50000000000000 85.468 > 2 8 Rb 0.50000000000000 0.50000000000000 0.00000000000000 85.468 > 2 -------------------------------- super cell -------------------------------- Lattice vectors: a 11.310923000000003 0.000000000000000 0.000000000000000 b 0.000000000000000 11.310923000000003 0.000000000000000 c 0.000000000000000 0.000000000000000 11.310923000000003 Atomic positions (fractional): *1 F 0.25000000000000 0.00000000000000 0.00000000000000 18.998 > 1 2 F 0.75000000000000 0.00000000000000 0.00000000000000 18.998 > 1 3 F 0.25000000000000 0.50000000000000 0.00000000000000 18.998 > 1 4 F 0.75000000000000 0.50000000000000 0.00000000000000 18.998 > 1 5 F 0.25000000000000 0.00000000000000 0.50000000000000 18.998 > 1 6 F 0.75000000000000 0.00000000000000 0.50000000000000 18.998 > 1 7 F 0.25000000000000 0.50000000000000 0.50000000000000 18.998 > 1 8 F 0.75000000000000 0.50000000000000 0.50000000000000 18.998 > 1 9 F 0.25000000000000 0.25000000000000 0.25000000000000 18.998 > 1 10 F 0.75000000000000 0.25000000000000 0.25000000000000 18.998 > 1 11 F 0.25000000000000 0.75000000000000 0.25000000000000 18.998 > 1 12 F 0.75000000000000 0.75000000000000 0.25000000000000 18.998 > 1 13 F 0.25000000000000 0.25000000000000 0.75000000000000 18.998 > 1 14 F 0.75000000000000 0.25000000000000 0.75000000000000 18.998 > 1 15 F 0.25000000000000 0.75000000000000 0.75000000000000 18.998 > 1 16 F 0.75000000000000 0.75000000000000 0.75000000000000 18.998 > 1 17 F 0.00000000000000 0.00000000000000 0.25000000000000 18.998 > 1 18 F 0.50000000000000 0.00000000000000 0.25000000000000 18.998 > 1 19 F 0.00000000000000 0.50000000000000 0.25000000000000 18.998 > 1 20 F 0.50000000000000 0.50000000000000 0.25000000000000 18.998 > 1 21 F 0.00000000000000 0.00000000000000 0.75000000000000 18.998 > 1 22 F 0.50000000000000 0.00000000000000 0.75000000000000 18.998 > 1 23 F 0.00000000000000 0.50000000000000 0.75000000000000 18.998 > 1 24 F 0.50000000000000 0.50000000000000 0.75000000000000 18.998 > 1 25 F 0.00000000000000 0.25000000000000 0.00000000000000 18.998 > 1 26 F 0.50000000000000 0.25000000000000 0.00000000000000 18.998 > 1 27 F 0.00000000000000 0.75000000000000 0.00000000000000 18.998 > 1 28 F 0.50000000000000 0.75000000000000 0.00000000000000 18.998 > 1 29 F 0.00000000000000 0.25000000000000 0.50000000000000 18.998 > 1 30 F 0.50000000000000 0.25000000000000 0.50000000000000 18.998 > 1 31 F 0.00000000000000 0.75000000000000 0.50000000000000 18.998 > 1 32 F 0.50000000000000 0.75000000000000 0.50000000000000 18.998 > 1 *33 Rb 0.00000000000000 0.00000000000000 0.00000000000000 85.468 > 2 34 Rb 0.50000000000000 0.00000000000000 0.00000000000000 85.468 > 2 35 Rb 0.00000000000000 0.50000000000000 0.00000000000000 85.468 > 2 36 Rb 0.50000000000000 0.50000000000000 0.00000000000000 85.468 > 2 37 Rb 0.00000000000000 0.00000000000000 0.50000000000000 85.468 > 2 38 Rb 0.50000000000000 0.00000000000000 0.50000000000000 85.468 > 2 39 Rb 0.00000000000000 0.50000000000000 0.50000000000000 85.468 > 2 40 Rb 0.50000000000000 0.50000000000000 0.50000000000000 85.468 > 2 41 Rb 0.00000000000000 0.25000000000000 0.25000000000000 85.468 > 2 42 Rb 0.50000000000000 0.25000000000000 0.25000000000000 85.468 > 2 43 Rb 0.00000000000000 0.75000000000000 0.25000000000000 85.468 > 2 44 Rb 0.50000000000000 0.75000000000000 0.25000000000000 85.468 > 2 45 Rb 0.00000000000000 0.25000000000000 0.75000000000000 85.468 > 2 46 Rb 0.50000000000000 0.25000000000000 0.75000000000000 85.468 > 2 47 Rb 0.00000000000000 0.75000000000000 0.75000000000000 85.468 > 2 48 Rb 0.50000000000000 0.75000000000000 0.75000000000000 85.468 > 2 49 Rb 0.25000000000000 0.00000000000000 0.25000000000000 85.468 > 2 50 Rb 0.75000000000000 0.00000000000000 0.25000000000000 85.468 > 2 51 Rb 0.25000000000000 0.50000000000000 0.25000000000000 85.468 > 2 52 Rb 0.75000000000000 0.50000000000000 0.25000000000000 85.468 > 2 53 Rb 0.25000000000000 0.00000000000000 0.75000000000000 85.468 > 2 54 Rb 0.75000000000000 0.00000000000000 0.75000000000000 85.468 > 2 55 Rb 0.25000000000000 0.50000000000000 0.75000000000000 85.468 > 2 56 Rb 0.75000000000000 0.50000000000000 0.75000000000000 85.468 > 2 57 Rb 0.25000000000000 0.25000000000000 0.00000000000000 85.468 > 2 58 Rb 0.75000000000000 0.25000000000000 0.00000000000000 85.468 > 2 59 Rb 0.25000000000000 0.75000000000000 0.00000000000000 85.468 > 2 60 Rb 0.75000000000000 0.75000000000000 0.00000000000000 85.468 > 2 61 Rb 0.25000000000000 0.25000000000000 0.50000000000000 85.468 > 2 62 Rb 0.75000000000000 0.25000000000000 0.50000000000000 85.468 > 2 63 Rb 0.25000000000000 0.75000000000000 0.50000000000000 85.468 > 2 64 Rb 0.75000000000000 0.75000000000000 0.50000000000000 85.468 > 2 ---------------------------------------------------------------------------- NAC parameters were read from "phonopy_mlp_eval_fc2_dataset.yaml.xz". --------------------------- Dielectric constant ---------------------------- 2.1389968 0.0000000 0.0000000 0.0000000 2.1389968 0.0000000 0.0000000 0.0000000 2.1389968 -------------------------- Born effective charges -------------------------- 1 F -1.2035327 0.0000000 0.0000000 0.0000000 -1.2035327 0.0000000 0.0000000 0.0000000 -1.2035327 2 Rb 1.2035327 0.0000000 0.0000000 0.0000000 1.2035327 0.0000000 0.0000000 0.0000000 1.2035327 ---------------------------------------------------------------------------- Displacement-force dataset was read from "phonopy_mlp_eval_fc2_dataset.yaml.xz". -------------------------------- Symfc start ------------------------------- Symfc version 1.5.4 (https://github.com/symfc/symfc) Citation: A. Seko and A. Togo, Phys. Rev. B, 110, 214302 (2024) Computing [2] order force constants. Permutation basis: 192/192 Permutation basis: 852/852 Construct permutation basis matrix. Finding block diagonal structure in projector. Using scipy connected_components. Rank of projector: 33 Number of blocks in projector: 33 Finding block diagonal structure in projector. Using scipy connected_components. Number of blocks in projector (Sum rule): 3 --- Eigsh_solver_block: 1 / 3 --- Block_size: 28 Use standard eigh solver. --- Eigsh_solver_block: 2 / 3 --- Block_size: 3 Use standard eigh solver. --- Eigsh_solver_block: 3 / 3 --- Block_size: 2 Use standard eigh solver. Tree of FC basis block matrices: - (33, 31), data: False |-- (2, 2), data: True |-- (3, 3), data: True |-- (28, 26), data: True ----- Solver_atoms: 1 -- 64 / 64 Time (Solver_compr_matrix_reshape): 0.001 Solver_block: 80 / 80 - Time: 0.006 Solver: Calculate X.T @ X and X.T @ y (disp @ compr @ eigvecs).T @ (disp @ compr @ eigvecs): 0.007 --------------------------------- Symfc end -------------------------------- Max drift of force constants: -0.00000000 (yy) -0.00000000 (yy) Permutation basis: 192/192 Permutation basis: 852/852 Construct permutation basis matrix. Finding block diagonal structure in projector. Using scipy connected_components. Rank of projector: 33 Number of blocks in projector: 33 Finding block diagonal structure in projector. Using scipy connected_components. Number of blocks in projector (Sum rule): 3 --- Eigsh_solver_block: 1 / 3 --- Block_size: 28 Use standard eigh solver. --- Eigsh_solver_block: 2 / 3 --- Block_size: 3 Use standard eigh solver. --- Eigsh_solver_block: 3 / 3 --- Block_size: 2 Use standard eigh solver. Tree of FC basis block matrices: - (33, 31), data: False |-- (2, 2), data: True |-- (3, 3), data: True |-- (28, 26), data: True Max drift after symmetrization by symfc projector: -0.00000000 (yy) -0.00000000 (yy) Force constants are written into "force_constants.hdf5". ---------------------------------------------------------------------------- One of the following run modes may be specified for phonon calculations. - Mesh sampling (MESH, --mesh) - Q-points (QPOINTS, --qpoints) - Band structure (BAND, --band) - Animation (ANIME, --anime) - Modulation (MODULATION, --modulation) - Characters of Irreps (IRREPS, --irreps) - Create displacements (CREATE_DISPLACEMENTS, -d) ---------------------------------------------------------------------------- Summary of calculation was written in "phonopy.yaml". -------------------------[time 2026-01-07 23:56:37]------------------------- _ ___ _ __ __| | / _ \ '_ \ / _` | | __/ | | | (_| | \___|_| |_|\__,_| ---------------------------- ------ calculate fc3 ------- ---------------------------- _ _____ _ __ | |__ ___ _ __ ___|___ / _ __ _ _ | '_ \| '_ \ / _ \| '_ \ / _ \ |_ \| '_ \| | | | | |_) | | | | (_) | | | | (_) |__) | |_) | |_| | | .__/|_| |_|\___/|_| |_|\___/____/| .__/ \__, | |_| |_| |___/ 3.23.0 -------------------------[time 2026-01-07 23:56:37]------------------------- Compiled with OpenMP support (max 128 threads). Running in phono3py.load mode. Python version 3.14.2 Spglib version 2.6.1 ----------------------------- General settings ----------------------------- Run mode: force constants HDF5 data compression filter: gzip Crystal structure was read from "phono3py_mlp_eval_fc3_disp.yaml.xz". Supercell (dim): [2 2 2] Primitive matrix: [0. 0.5 0.5] [0.5 0. 0.5] [0.5 0.5 0. ] Spacegroup: Fm-3m (225) ------------------------------ primitive cell ------------------------------ Lattice vectors: a 0.000000000000000 2.827730750000001 2.827730750000001 b 2.827730750000001 0.000000000000000 2.827730750000001 c 2.827730750000001 2.827730750000001 0.000000000000000 Atomic positions (fractional): 1 F 0.50000000000000 0.50000000000000 0.50000000000000 18.998 2 Rb 0.00000000000000 0.00000000000000 0.00000000000000 85.468 -------------------------------- supercell --------------------------------- Lattice vectors: a 11.310923000000003 0.000000000000000 0.000000000000000 b 0.000000000000000 11.310923000000003 0.000000000000000 c 0.000000000000000 0.000000000000000 11.310923000000003 Atomic positions (fractional): 1 F 0.25000000000000 0.00000000000000 0.00000000000000 18.998 > 1 2 F 0.75000000000000 0.00000000000000 0.00000000000000 18.998 > 1 3 F 0.25000000000000 0.50000000000000 0.00000000000000 18.998 > 1 4 F 0.75000000000000 0.50000000000000 0.00000000000000 18.998 > 1 5 F 0.25000000000000 0.00000000000000 0.50000000000000 18.998 > 1 6 F 0.75000000000000 0.00000000000000 0.50000000000000 18.998 > 1 7 F 0.25000000000000 0.50000000000000 0.50000000000000 18.998 > 1 8 F 0.75000000000000 0.50000000000000 0.50000000000000 18.998 > 1 9 F 0.25000000000000 0.25000000000000 0.25000000000000 18.998 > 1 10 F 0.75000000000000 0.25000000000000 0.25000000000000 18.998 > 1 11 F 0.25000000000000 0.75000000000000 0.25000000000000 18.998 > 1 12 F 0.75000000000000 0.75000000000000 0.25000000000000 18.998 > 1 13 F 0.25000000000000 0.25000000000000 0.75000000000000 18.998 > 1 14 F 0.75000000000000 0.25000000000000 0.75000000000000 18.998 > 1 15 F 0.25000000000000 0.75000000000000 0.75000000000000 18.998 > 1 16 F 0.75000000000000 0.75000000000000 0.75000000000000 18.998 > 1 17 F 0.00000000000000 0.00000000000000 0.25000000000000 18.998 > 1 18 F 0.50000000000000 0.00000000000000 0.25000000000000 18.998 > 1 19 F 0.00000000000000 0.50000000000000 0.25000000000000 18.998 > 1 20 F 0.50000000000000 0.50000000000000 0.25000000000000 18.998 > 1 21 F 0.00000000000000 0.00000000000000 0.75000000000000 18.998 > 1 22 F 0.50000000000000 0.00000000000000 0.75000000000000 18.998 > 1 23 F 0.00000000000000 0.50000000000000 0.75000000000000 18.998 > 1 24 F 0.50000000000000 0.50000000000000 0.75000000000000 18.998 > 1 25 F 0.00000000000000 0.25000000000000 0.00000000000000 18.998 > 1 26 F 0.50000000000000 0.25000000000000 0.00000000000000 18.998 > 1 27 F 0.00000000000000 0.75000000000000 0.00000000000000 18.998 > 1 28 F 0.50000000000000 0.75000000000000 0.00000000000000 18.998 > 1 29 F 0.00000000000000 0.25000000000000 0.50000000000000 18.998 > 1 30 F 0.50000000000000 0.25000000000000 0.50000000000000 18.998 > 1 31 F 0.00000000000000 0.75000000000000 0.50000000000000 18.998 > 1 32 F 0.50000000000000 0.75000000000000 0.50000000000000 18.998 > 1 33 Rb 0.00000000000000 0.00000000000000 0.00000000000000 85.468 > 33 34 Rb 0.50000000000000 0.00000000000000 0.00000000000000 85.468 > 33 35 Rb 0.00000000000000 0.50000000000000 0.00000000000000 85.468 > 33 36 Rb 0.50000000000000 0.50000000000000 0.00000000000000 85.468 > 33 37 Rb 0.00000000000000 0.00000000000000 0.50000000000000 85.468 > 33 38 Rb 0.50000000000000 0.00000000000000 0.50000000000000 85.468 > 33 39 Rb 0.00000000000000 0.50000000000000 0.50000000000000 85.468 > 33 40 Rb 0.50000000000000 0.50000000000000 0.50000000000000 85.468 > 33 41 Rb 0.00000000000000 0.25000000000000 0.25000000000000 85.468 > 33 42 Rb 0.50000000000000 0.25000000000000 0.25000000000000 85.468 > 33 43 Rb 0.00000000000000 0.75000000000000 0.25000000000000 85.468 > 33 44 Rb 0.50000000000000 0.75000000000000 0.25000000000000 85.468 > 33 45 Rb 0.00000000000000 0.25000000000000 0.75000000000000 85.468 > 33 46 Rb 0.50000000000000 0.25000000000000 0.75000000000000 85.468 > 33 47 Rb 0.00000000000000 0.75000000000000 0.75000000000000 85.468 > 33 48 Rb 0.50000000000000 0.75000000000000 0.75000000000000 85.468 > 33 49 Rb 0.25000000000000 0.00000000000000 0.25000000000000 85.468 > 33 50 Rb 0.75000000000000 0.00000000000000 0.25000000000000 85.468 > 33 51 Rb 0.25000000000000 0.50000000000000 0.25000000000000 85.468 > 33 52 Rb 0.75000000000000 0.50000000000000 0.25000000000000 85.468 > 33 53 Rb 0.25000000000000 0.00000000000000 0.75000000000000 85.468 > 33 54 Rb 0.75000000000000 0.00000000000000 0.75000000000000 85.468 > 33 55 Rb 0.25000000000000 0.50000000000000 0.75000000000000 85.468 > 33 56 Rb 0.75000000000000 0.50000000000000 0.75000000000000 85.468 > 33 57 Rb 0.25000000000000 0.25000000000000 0.00000000000000 85.468 > 33 58 Rb 0.75000000000000 0.25000000000000 0.00000000000000 85.468 > 33 59 Rb 0.25000000000000 0.75000000000000 0.00000000000000 85.468 > 33 60 Rb 0.75000000000000 0.75000000000000 0.00000000000000 85.468 > 33 61 Rb 0.25000000000000 0.25000000000000 0.50000000000000 85.468 > 33 62 Rb 0.75000000000000 0.25000000000000 0.50000000000000 85.468 > 33 63 Rb 0.25000000000000 0.75000000000000 0.50000000000000 85.468 > 33 64 Rb 0.75000000000000 0.75000000000000 0.50000000000000 85.468 > 33 ---------------------------------------------------------------------------- NAC parameters were read from "phono3py_mlp_eval_fc3_disp.yaml.xz". --------------------------- Dielectric constant ---------------------------- 2.1389968 0.0000000 0.0000000 0.0000000 2.1389968 0.0000000 0.0000000 0.0000000 2.1389968 -------------------------- Born effective charges -------------------------- 1 F -1.2035327 0.0000000 0.0000000 0.0000000 -1.2035327 0.0000000 0.0000000 0.0000000 -1.2035327 2 Rb 1.2035327 0.0000000 0.0000000 0.0000000 1.2035327 0.0000000 0.0000000 0.0000000 1.2035327 ---------------------------------------------------------------------------- Sets of supercell forces were read from "FORCES_FC3.xz". Displacement dataset for fc3 was read from "phono3py_mlp_eval_fc3_disp.yaml.xz". ----------------------------- Force constants ------------------------------ Computing fc3[ 1, x, x ] using numpy.linalg.pinv. Displacements (in Angstrom): [ 0.0100 0.0000 0.0000] [-0.0100 0.0000 0.0000] Computing fc3[ 33, x, x ] using numpy.linalg.pinv. Displacements (in Angstrom): [ 0.0100 0.0000 0.0000] [-0.0100 0.0000 0.0000] Expanding fc3. Symmetrizing fc3 by traditional approach (N=3). Symmetrizing fc2 by traditional approach (N=3). Max drift of fc3: 0.00000002 (zzz) 0.00000002 (zzz) 0.00000002 (zzz) fc3 was written into "fc3.hdf5". Max drift of fc2: -0.00000000 (xx) -0.00000000 (xx) fc2 was written into "fc2.hdf5". --------------------------- Calculation settings --------------------------- Non-analytical term correction (NAC): True NAC unit conversion factor: 14.39965 BZ integration: Tetrahedron-method Temperatures: 0.0 300.0 Cutoff frequency: 0.01 Frequency conversion factor to THz: 15.63330 ----------- None of ph-ph interaction calculation was performed. ----------- Summary of calculation was written in "phono3py.yaml". -------------------------[time 2026-01-07 23:56:38]------------------------- _ ___ _ __ __| | / _ \ '_ \ / _` | | __/ | | | (_| | \___|_| |_|\__,_| ---------------------------- ------ calculate LTC ------- ---------------------------- _ _____ _ __ | |__ ___ _ __ ___|___ / _ __ _ _ | '_ \| '_ \ / _ \| '_ \ / _ \ |_ \| '_ \| | | | | |_) | | | | (_) | | | | (_) |__) | |_) | |_| | | .__/|_| |_|\___/|_| |_|\___/____/| .__/ \__, | |_| |_| |___/ 3.23.0 -------------------------[time 2026-01-07 23:56:38]------------------------- Compiled with OpenMP support (max 128 threads). Running in phono3py.load mode. Python version 3.14.2 Spglib version 2.6.1 ----------------------------- General settings ----------------------------- Run mode: conductivity-RTA HDF5 data compression filter: gzip Crystal structure was read from "phono3py.yaml". Supercell (dim): [2 2 2] Primitive matrix: [0. 0.5 0.5] [0.5 0. 0.5] [0.5 0.5 0. ] Spacegroup: Fm-3m (225) ------------------------------ primitive cell ------------------------------ Lattice vectors: a 0.000000000000000 2.827730750000001 2.827730750000001 b 2.827730750000001 0.000000000000000 2.827730750000001 c 2.827730750000001 2.827730750000001 0.000000000000000 Atomic positions (fractional): 1 F 0.50000000000000 0.50000000000000 0.50000000000000 18.998 2 Rb 0.00000000000000 0.00000000000000 0.00000000000000 85.468 -------------------------------- supercell --------------------------------- Lattice vectors: a 11.310923000000003 0.000000000000000 0.000000000000000 b 0.000000000000000 11.310923000000003 0.000000000000000 c 0.000000000000000 0.000000000000000 11.310923000000003 Atomic positions (fractional): 1 F 0.25000000000000 0.00000000000000 0.00000000000000 18.998 > 1 2 F 0.75000000000000 0.00000000000000 0.00000000000000 18.998 > 1 3 F 0.25000000000000 0.50000000000000 0.00000000000000 18.998 > 1 4 F 0.75000000000000 0.50000000000000 0.00000000000000 18.998 > 1 5 F 0.25000000000000 0.00000000000000 0.50000000000000 18.998 > 1 6 F 0.75000000000000 0.00000000000000 0.50000000000000 18.998 > 1 7 F 0.25000000000000 0.50000000000000 0.50000000000000 18.998 > 1 8 F 0.75000000000000 0.50000000000000 0.50000000000000 18.998 > 1 9 F 0.25000000000000 0.25000000000000 0.25000000000000 18.998 > 1 10 F 0.75000000000000 0.25000000000000 0.25000000000000 18.998 > 1 11 F 0.25000000000000 0.75000000000000 0.25000000000000 18.998 > 1 12 F 0.75000000000000 0.75000000000000 0.25000000000000 18.998 > 1 13 F 0.25000000000000 0.25000000000000 0.75000000000000 18.998 > 1 14 F 0.75000000000000 0.25000000000000 0.75000000000000 18.998 > 1 15 F 0.25000000000000 0.75000000000000 0.75000000000000 18.998 > 1 16 F 0.75000000000000 0.75000000000000 0.75000000000000 18.998 > 1 17 F 0.00000000000000 0.00000000000000 0.25000000000000 18.998 > 1 18 F 0.50000000000000 0.00000000000000 0.25000000000000 18.998 > 1 19 F 0.00000000000000 0.50000000000000 0.25000000000000 18.998 > 1 20 F 0.50000000000000 0.50000000000000 0.25000000000000 18.998 > 1 21 F 0.00000000000000 0.00000000000000 0.75000000000000 18.998 > 1 22 F 0.50000000000000 0.00000000000000 0.75000000000000 18.998 > 1 23 F 0.00000000000000 0.50000000000000 0.75000000000000 18.998 > 1 24 F 0.50000000000000 0.50000000000000 0.75000000000000 18.998 > 1 25 F 0.00000000000000 0.25000000000000 0.00000000000000 18.998 > 1 26 F 0.50000000000000 0.25000000000000 0.00000000000000 18.998 > 1 27 F 0.00000000000000 0.75000000000000 0.00000000000000 18.998 > 1 28 F 0.50000000000000 0.75000000000000 0.00000000000000 18.998 > 1 29 F 0.00000000000000 0.25000000000000 0.50000000000000 18.998 > 1 30 F 0.50000000000000 0.25000000000000 0.50000000000000 18.998 > 1 31 F 0.00000000000000 0.75000000000000 0.50000000000000 18.998 > 1 32 F 0.50000000000000 0.75000000000000 0.50000000000000 18.998 > 1 33 Rb 0.00000000000000 0.00000000000000 0.00000000000000 85.468 > 33 34 Rb 0.50000000000000 0.00000000000000 0.00000000000000 85.468 > 33 35 Rb 0.00000000000000 0.50000000000000 0.00000000000000 85.468 > 33 36 Rb 0.50000000000000 0.50000000000000 0.00000000000000 85.468 > 33 37 Rb 0.00000000000000 0.00000000000000 0.50000000000000 85.468 > 33 38 Rb 0.50000000000000 0.00000000000000 0.50000000000000 85.468 > 33 39 Rb 0.00000000000000 0.50000000000000 0.50000000000000 85.468 > 33 40 Rb 0.50000000000000 0.50000000000000 0.50000000000000 85.468 > 33 41 Rb 0.00000000000000 0.25000000000000 0.25000000000000 85.468 > 33 42 Rb 0.50000000000000 0.25000000000000 0.25000000000000 85.468 > 33 43 Rb 0.00000000000000 0.75000000000000 0.25000000000000 85.468 > 33 44 Rb 0.50000000000000 0.75000000000000 0.25000000000000 85.468 > 33 45 Rb 0.00000000000000 0.25000000000000 0.75000000000000 85.468 > 33 46 Rb 0.50000000000000 0.25000000000000 0.75000000000000 85.468 > 33 47 Rb 0.00000000000000 0.75000000000000 0.75000000000000 85.468 > 33 48 Rb 0.50000000000000 0.75000000000000 0.75000000000000 85.468 > 33 49 Rb 0.25000000000000 0.00000000000000 0.25000000000000 85.468 > 33 50 Rb 0.75000000000000 0.00000000000000 0.25000000000000 85.468 > 33 51 Rb 0.25000000000000 0.50000000000000 0.25000000000000 85.468 > 33 52 Rb 0.75000000000000 0.50000000000000 0.25000000000000 85.468 > 33 53 Rb 0.25000000000000 0.00000000000000 0.75000000000000 85.468 > 33 54 Rb 0.75000000000000 0.00000000000000 0.75000000000000 85.468 > 33 55 Rb 0.25000000000000 0.50000000000000 0.75000000000000 85.468 > 33 56 Rb 0.75000000000000 0.50000000000000 0.75000000000000 85.468 > 33 57 Rb 0.25000000000000 0.25000000000000 0.00000000000000 85.468 > 33 58 Rb 0.75000000000000 0.25000000000000 0.00000000000000 85.468 > 33 59 Rb 0.25000000000000 0.75000000000000 0.00000000000000 85.468 > 33 60 Rb 0.75000000000000 0.75000000000000 0.00000000000000 85.468 > 33 61 Rb 0.25000000000000 0.25000000000000 0.50000000000000 85.468 > 33 62 Rb 0.75000000000000 0.25000000000000 0.50000000000000 85.468 > 33 63 Rb 0.25000000000000 0.75000000000000 0.50000000000000 85.468 > 33 64 Rb 0.75000000000000 0.75000000000000 0.50000000000000 85.468 > 33 ---------------------------------------------------------------------------- NAC parameters were read from "phono3py.yaml". --------------------------- Dielectric constant ---------------------------- 2.1389968 0.0000000 0.0000000 0.0000000 2.1389968 0.0000000 0.0000000 0.0000000 2.1389968 -------------------------- Born effective charges -------------------------- 1 F -1.2035327 0.0000000 0.0000000 0.0000000 -1.2035327 0.0000000 0.0000000 0.0000000 -1.2035327 2 Rb 1.2035327 0.0000000 0.0000000 0.0000000 1.2035327 0.0000000 0.0000000 0.0000000 1.2035327 ---------------------------------------------------------------------------- fc3 was read from "fc3.hdf5". fc2 was read from "fc2.hdf5". ----------------------------- Force constants ------------------------------ Max drift of fc3: 0.00000002 (zzz) 0.00000002 (zzz) 0.00000002 (zzz) Max drift of fc2: -0.00000000 (yy) -0.00000000 (yy) --------------------------- Calculation settings --------------------------- Non-analytical term correction (NAC): True NAC unit conversion factor: 14.39965 BZ integration: Tetrahedron-method Temperature: 0.0 10.0 20.0 30.0 40.0 ... 1000.0 Cutoff frequency: 0.01 Frequency conversion factor to THz: 15.63330 Length for sampling mesh generation: 50.00 Generating grid system ... [ 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: 1.17, Number of G-points: 307, Lambda: 0.18 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: 0.00e+00 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 4.612 ( 0.000 0.000 0.000) 0.000 4.612 ( 0.000 0.000 0.000) 0.000 4.612 ( 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: 0.00e+00 1.10e-04 Number of triplets: 344 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.452 ( -12.619 12.619 12.619) 21.856 0.452 ( -12.619 12.619 12.619) 21.856 0.708 ( -19.869 19.869 19.869) 34.414 4.603 ( 0.465 -0.465 -0.465) 0.805 4.603 ( 0.465 -0.465 -0.465) 0.805 7.950 ( 2.330 -2.330 -2.330) 4.036 ======================= Grid point 2 (3/120) ======================= q-point: ( 0.13 0.00 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 1.10e-04 Number of triplets: 344 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.886 ( -11.800 11.800 11.800) 20.438 0.886 ( -11.800 11.800 11.800) 20.438 1.399 ( -19.082 19.082 19.082) 33.050 4.588 ( 0.242 -0.242 -0.242) 0.420 4.588 ( 0.242 -0.242 -0.242) 0.420 7.836 ( 3.938 -3.938 -3.938) 6.820 ======================= Grid point 3 (4/120) ======================= q-point: ( 0.20 0.00 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 1.10e-04 Number of triplets: 344 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.279 ( -10.350 10.350 10.350) 17.927 1.279 ( -10.350 10.350 10.350) 17.927 2.050 ( -17.616 17.616 17.616) 30.511 4.595 ( -0.764 0.764 0.764) 1.323 4.595 ( -0.764 0.764 0.764) 1.323 7.684 ( 4.488 -4.488 -4.488) 7.773 ======================= Grid point 4 (5/120) ======================= q-point: ( 0.27 0.00 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 1.10e-04 Number of triplets: 344 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.611 ( -8.357 8.357 8.357) 14.475 1.611 ( -8.357 8.357 8.357) 14.475 2.635 ( -15.307 15.307 15.307) 26.513 4.644 ( -1.939 1.939 1.939) 3.359 4.644 ( -1.939 1.939 1.939) 3.359 7.530 ( 4.129 -4.129 -4.129) 7.151 ======================= Grid point 5 (6/120) ======================= q-point: ( 0.33 0.00 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 1.10e-04 Number of triplets: 344 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.867 ( -6.072 6.072 6.072) 10.517 1.867 ( -6.072 6.072 6.072) 10.517 3.121 ( -12.035 12.035 12.035) 20.846 4.724 ( -2.467 2.467 2.467) 4.272 4.724 ( -2.467 2.467 2.467) 4.272 7.398 ( 3.235 -3.235 -3.235) 5.604 ======================= Grid point 6 (7/120) ======================= q-point: ( 0.40 0.00 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 1.10e-04 Number of triplets: 344 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.040 ( -3.686 3.686 3.686) 6.384 2.040 ( -3.686 3.686 3.686) 6.384 3.474 ( -7.777 7.777 7.777) 13.470 4.806 ( -1.992 1.992 1.992) 3.451 4.806 ( -1.992 1.992 1.992) 3.451 7.304 ( 2.072 -2.072 -2.072) 3.589 ======================= Grid point 7 (8/120) ======================= q-point: ( 0.47 0.00 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 1.10e-04 Number of triplets: 344 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.127 ( -1.239 1.239 1.239) 2.146 2.127 ( -1.239 1.239 1.239) 2.146 3.662 ( -2.703 2.703 2.703) 4.682 4.856 ( -0.753 0.753 0.753) 1.304 4.856 ( -0.753 0.753 0.753) 1.304 7.254 ( 0.720 -0.720 -0.720) 1.248 ======================= Grid point 16 (9/120) ======================= q-point: ( 0.07 0.07 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 1.10e-04 Number of triplets: 288 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.384 ( -0.000 0.000 15.960) 15.960 0.384 ( -0.000 0.000 15.960) 15.960 0.947 ( -0.000 0.000 38.878) 38.878 4.624 ( -0.000 0.000 1.004) 1.004 4.624 ( -0.000 0.000 1.004) 1.004 7.903 ( 0.000 -0.000 -7.552) 7.552 ======================= Grid point 17 (10/120) ======================= q-point: ( 0.13 0.07 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 1.10e-04 Number of triplets: 904 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.696 ( -9.710 9.710 12.292) 18.430 0.763 ( -13.235 13.235 12.284) 22.388 1.452 ( -5.431 5.431 34.320) 35.169 4.605 ( 2.042 -2.042 1.371) 3.197 4.630 ( 0.708 -0.708 1.606) 1.892 7.796 ( 0.150 -0.150 -10.580) 10.582 ======================= Grid point 18 (11/120) ======================= q-point: ( 0.20 0.07 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 1.10e-04 Number of triplets: 904 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.077 ( -11.263 11.263 9.263) 18.425 1.210 ( -12.030 12.030 11.772) 20.689 1.991 ( -9.211 9.211 27.293) 30.242 4.586 ( 0.817 -0.817 1.675) 2.035 4.637 ( 0.546 -0.546 2.519) 2.634 7.651 ( 0.732 -0.732 -11.803) 11.848 ======================= Grid point 19 (12/120) ======================= q-point: ( 0.27 0.07 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 1.10e-04 Number of triplets: 904 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.431 ( -10.443 10.443 7.097) 16.385 1.591 ( -8.354 8.354 11.810) 16.704 2.516 ( -11.413 11.413 19.947) 25.659 4.614 ( -1.104 1.104 2.505) 2.952 4.669 ( -0.324 0.324 3.353) 3.384 7.494 ( 0.612 -0.612 -11.832) 11.863 ======================= Grid point 20 (13/120) ======================= q-point: ( 0.33 0.07 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 1.10e-04 Number of triplets: 904 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.729 ( -8.462 8.462 5.322) 13.097 1.879 ( -4.758 4.758 10.720) 12.657 2.986 ( -11.490 11.490 13.289) 20.991 4.690 ( -2.277 2.277 3.224) 4.557 4.729 ( -1.198 1.198 3.567) 3.949 7.351 ( -0.160 0.160 -11.254) 11.256 ======================= Grid point 21 (14/120) ======================= q-point: ( 0.40 0.07 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 1.10e-04 Number of triplets: 904 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.952 ( -5.863 5.863 3.738) 9.096 2.070 ( -1.842 1.842 8.567) 8.954 3.357 ( -9.409 9.409 7.278) 15.167 4.783 ( -2.131 2.131 3.103) 4.325 4.801 ( -1.400 1.400 2.964) 3.565 7.240 ( -1.328 1.328 -10.359) 10.528 ======================= Grid point 22 (15/120) ======================= q-point: ( 0.47 0.07 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 1.10e-04 Number of triplets: 904 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.091 ( -2.987 2.987 2.192) 4.759 2.169 ( 0.588 -0.588 5.704) 5.765 3.588 ( -5.556 5.556 1.584) 8.016 4.852 ( -0.954 0.954 2.115) 2.509 4.855 ( -0.714 0.714 1.769) 2.036 7.173 ( -2.724 2.724 -9.058) 9.843 ======================= Grid point 23 (16/120) ======================= q-point: (-0.47 0.07 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 1.10e-04 Number of triplets: 904 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.144 ( -0.041 0.041 0.672) 0.675 2.176 ( 2.790 -2.790 2.286) 4.560 3.649 ( -0.594 0.594 -3.723) 3.817 4.870 ( 0.627 -0.627 0.311) 0.940 4.874 ( 0.608 -0.608 0.790) 1.167 7.157 ( -4.146 4.146 -7.223) 9.304 ======================= Grid point 24 (17/120) ======================= q-point: (-0.40 0.07 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 1.10e-04 Number of triplets: 904 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.090 ( 4.807 -4.807 -1.614) 6.987 2.110 ( 2.867 -2.867 -0.665) 4.108 3.530 ( 4.686 -4.686 -8.028) 10.410 4.832 ( 2.093 -2.093 -1.151) 3.176 4.845 ( 1.999 -1.999 -0.146) 2.831 7.197 ( -5.324 5.324 -5.086) 9.086 ======================= Grid point 25 (18/120) ======================= q-point: (-0.33 0.07 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 1.10e-04 Number of triplets: 904 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.912 ( 6.572 -6.572 -5.853) 10.984 1.994 ( 5.772 -5.772 -1.668) 8.332 3.248 ( 9.694 -9.694 -10.608) 17.334 4.750 ( 2.965 -2.965 -2.299) 4.782 4.784 ( 2.862 -2.862 -0.101) 4.049 7.285 ( -6.169 6.169 -3.055) 9.243 ======================= Grid point 26 (19/120) ======================= q-point: (-0.27 0.07 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 1.10e-04 Number of triplets: 904 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.645 ( 8.065 -8.065 -10.003) 15.170 1.799 ( 8.789 -8.789 -2.320) 12.645 2.835 ( 14.209 -14.209 -11.075) 22.945 4.651 ( 2.632 -2.632 -2.708) 4.603 4.718 ( 3.000 -3.000 0.962) 4.351 7.412 ( -6.764 6.764 -1.398) 9.668 ======================= Grid point 27 (20/120) ======================= q-point: (-0.20 0.07 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 1.10e-04 Number of triplets: 904 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.302 ( 9.348 -9.348 -13.005) 18.545 1.526 ( 11.827 -11.827 -2.585) 16.924 2.329 ( 18.195 -18.195 -9.442) 27.410 4.575 ( 1.152 -1.152 -2.168) 2.712 4.672 ( 2.483 -2.483 2.269) 4.181 7.566 ( -7.016 7.016 -0.304) 9.927 ======================= Grid point 28 (21/120) ======================= q-point: (-0.13 0.07 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 1.10e-04 Number of triplets: 904 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.911 ( 10.646 -10.646 -12.364) 19.482 1.186 ( 14.485 -14.485 -2.126) 20.595 1.767 ( 21.583 -21.583 -5.885) 31.086 4.549 ( -0.545 0.545 -1.041) 1.295 4.652 ( 1.696 -1.696 2.413) 3.402 7.728 ( -6.550 6.550 0.103) 9.263 ======================= Grid point 29 (22/120) ======================= q-point: (-0.07 0.07 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 1.10e-04 Number of triplets: 512 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.552 ( 11.814 -11.814 -0.000) 16.707 0.806 ( 16.322 -16.322 -0.000) 23.083 1.188 ( 24.071 -24.071 -0.000) 34.041 4.569 ( -1.374 1.374 0.000) 1.943 4.637 ( 1.043 -1.043 -0.000) 1.476 7.867 ( -5.039 5.039 0.000) 7.127 ======================= Grid point 32 (23/120) ======================= q-point: ( 0.13 0.13 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 1.10e-04 Number of triplets: 288 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.745 ( -0.000 0.000 14.527) 14.527 0.745 ( -0.000 0.000 14.527) 14.527 1.806 ( -0.000 0.000 33.460) 33.460 4.657 ( -0.000 0.000 1.663) 1.663 4.657 ( -0.000 0.000 1.663) 1.663 7.637 ( 0.000 -0.000 -14.974) 14.974 ======================= Grid point 33 (24/120) ======================= q-point: ( 0.20 0.13 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 1.10e-04 Number of triplets: 904 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.991 ( -6.415 6.415 12.225) 15.223 1.056 ( -10.898 10.898 12.236) 19.679 2.205 ( -2.353 2.353 28.739) 28.931 4.651 ( 1.873 -1.873 2.280) 3.494 4.674 ( 0.247 -0.247 2.051) 2.080 7.459 ( -1.390 1.390 -17.835) 17.943 ======================= Grid point 34 (25/120) ======================= q-point: ( 0.27 0.13 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 1.10e-04 Number of triplets: 904 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.301 ( -8.585 8.585 9.451) 15.386 1.476 ( -12.213 12.213 10.870) 20.408 2.584 ( -4.362 4.362 22.009) 22.857 4.648 ( 0.792 -0.792 3.225) 3.414 4.700 ( -0.161 0.161 2.630) 2.640 7.286 ( -2.386 2.386 -19.005) 19.303 ======================= Grid point 35 (26/120) ======================= q-point: ( 0.33 0.13 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 1.10e-04 Number of triplets: 904 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.602 ( -8.368 8.368 7.137) 13.820 1.855 ( -8.690 8.690 10.683) 16.284 2.927 ( -6.639 6.639 14.135) 16.969 4.694 ( -1.046 1.046 3.979) 4.245 4.745 ( -0.846 0.846 2.956) 3.189 7.128 ( -3.340 3.340 -18.951) 19.530 ======================= Grid point 36 (27/120) ======================= q-point: ( 0.40 0.13 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 1.10e-04 Number of triplets: 904 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.855 ( -6.769 6.769 5.207) 10.897 2.125 ( -3.710 3.710 10.221) 11.489 3.225 ( -8.053 8.053 6.528) 13.127 4.779 ( -1.800 1.800 4.048) 4.782 4.804 ( -1.230 1.230 2.722) 3.231 7.001 ( -4.492 4.492 -18.149) 19.229 ======================= Grid point 37 (28/120) ======================= q-point: ( 0.47 0.13 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 1.10e-04 Number of triplets: 904 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.038 ( -4.364 4.364 3.481) 7.085 2.272 ( 0.543 -0.543 8.444) 8.479 3.446 ( -7.052 7.052 0.138) 9.973 4.860 ( -0.927 0.927 1.988) 2.381 4.860 ( -1.124 1.124 3.326) 3.686 6.918 ( -5.905 5.905 -16.497) 18.490 ======================= Grid point 38 (29/120) ======================= q-point: ( 0.53 0.13 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 1.10e-04 Number of triplets: 904 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.140 ( -1.586 1.586 1.876) 2.924 2.302 ( 3.746 -3.746 5.293) 7.489 3.547 ( -3.680 3.680 -4.849) 7.114 4.888 ( 0.137 -0.137 0.989) 1.008 4.902 ( 0.347 -0.347 2.153) 2.209 6.895 ( -7.386 7.386 -13.705) 17.232 ======================= Grid point 39 (30/120) ======================= q-point: (-0.40 0.13 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 1.10e-04 Number of triplets: 904 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.158 ( 1.223 -1.223 0.499) 1.800 2.221 ( 6.274 -6.274 1.214) 8.955 3.502 ( 0.976 -0.976 -8.026) 8.144 4.872 ( 1.726 -1.726 -0.082) 2.442 4.896 ( 1.768 -1.768 1.133) 2.746 6.942 ( -8.438 8.438 -10.120) 15.647 ======================= Grid point 40 (31/120) ======================= q-point: (-0.33 0.13 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 1.10e-04 Number of triplets: 904 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.037 ( 8.342 -8.342 -3.020) 12.178 2.097 ( 3.929 -3.929 -0.462) 5.575 3.319 ( 5.951 -5.951 -8.830) 12.198 4.806 ( 3.245 -3.245 -1.013) 4.700 4.853 ( 2.617 -2.617 0.795) 3.785 7.049 ( -8.803 8.803 -6.592) 14.087 ======================= Grid point 41 (32/120) ======================= q-point: (-0.27 0.13 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 1.10e-04 Number of triplets: 904 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.764 ( 10.036 -10.036 -6.082) 15.441 1.963 ( 6.665 -6.665 -0.915) 9.471 3.024 ( 10.771 -10.771 -7.328) 16.904 4.704 ( 3.856 -3.856 -1.438) 5.639 4.799 ( 2.784 -2.784 1.075) 4.082 7.196 ( -8.721 8.721 -3.647) 12.862 ======================= Grid point 42 (33/120) ======================= q-point: (-0.20 0.13 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 1.10e-04 Number of triplets: 904 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.436 ( 11.381 -11.381 -5.951) 17.160 1.761 ( 9.586 -9.586 -0.832) 13.582 2.648 ( 15.213 -15.213 -4.205) 21.922 4.605 ( 3.014 -3.014 -1.045) 4.389 4.751 ( 2.426 -2.426 1.182) 3.629 7.370 ( -8.433 8.433 -1.409) 12.008 ======================= Grid point 43 (34/120) ======================= q-point: (-0.13 0.13 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 1.10e-04 Number of triplets: 512 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.115 ( 12.049 -12.049 -0.000) 17.039 1.495 ( 12.433 -12.433 -0.000) 17.583 2.217 ( 19.009 -19.009 -0.000) 26.882 4.548 ( 1.144 -1.144 -0.000) 1.618 4.708 ( 1.939 -1.939 -0.000) 2.743 7.555 ( -7.819 7.819 0.000) 11.057 ======================= Grid point 48 (35/120) ======================= q-point: ( 0.20 0.20 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 1.10e-04 Number of triplets: 288 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.064 ( -0.000 0.000 12.403) 12.403 1.064 ( -0.000 0.000 12.403) 12.403 2.505 ( -0.000 0.000 25.512) 25.512 4.699 ( -0.000 0.000 1.802) 1.802 4.699 ( -0.000 0.000 1.802) 1.802 7.203 ( 0.000 -0.000 -21.642) 21.642 ======================= Grid point 49 (36/120) ======================= q-point: ( 0.27 0.20 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 1.10e-04 Number of triplets: 904 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.260 ( -4.703 4.703 10.505) 12.434 1.328 ( -9.710 9.710 10.697) 17.406 2.785 ( -0.629 0.629 20.174) 20.194 4.706 ( 0.962 -0.962 2.274) 2.650 4.722 ( -0.201 0.201 1.893) 1.915 6.965 ( -2.639 2.639 -23.721) 24.013 ======================= Grid point 50 (37/120) ======================= q-point: ( 0.33 0.20 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 1.10e-04 Number of triplets: 904 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.511 ( -6.810 6.810 8.195) 12.646 1.719 ( -12.290 12.290 9.604) 19.858 3.004 ( -1.218 1.218 13.303) 13.414 4.726 ( -0.147 0.147 3.302) 3.308 4.756 ( -0.741 0.741 2.051) 2.304 6.770 ( -4.777 4.777 -24.241) 25.164 ======================= Grid point 51 (38/120) ======================= q-point: ( 0.40 0.20 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 1.10e-04 Number of triplets: 904 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.760 ( -6.853 6.853 6.116) 11.460 2.094 ( -9.310 9.310 9.557) 16.269 3.162 ( -2.967 2.967 5.566) 6.970 4.791 ( -1.417 1.417 4.096) 4.560 4.803 ( -1.224 1.224 1.960) 2.614 6.619 ( -6.412 6.412 -23.559) 25.244 ======================= Grid point 52 (39/120) ======================= q-point: ( 0.47 0.20 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 1.10e-04 Number of triplets: 904 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.968 ( -5.448 5.448 4.298) 8.823 2.357 ( -3.166 3.166 9.341) 10.359 3.282 ( -5.341 5.341 -1.664) 7.734 4.855 ( -1.273 1.273 1.562) 2.383 4.876 ( -1.354 1.354 4.200) 4.615 6.522 ( -8.083 8.083 -21.602) 24.440 ======================= Grid point 53 (40/120) ======================= q-point: ( 0.53 0.20 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 1.10e-04 Number of triplets: 904 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.111 ( -3.149 3.149 2.657) 5.186 2.458 ( 2.774 -2.774 7.074) 8.089 3.368 ( -5.649 5.649 -6.355) 10.208 4.894 ( -0.659 0.659 0.998) 1.365 4.940 ( -0.015 0.015 3.492) 3.492 6.500 ( -9.950 9.950 -17.843) 22.725 ======================= Grid point 54 (41/120) ======================= q-point: (-0.40 0.20 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 1.10e-04 Number of triplets: 904 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.177 ( -0.502 0.502 1.250) 1.437 2.402 ( 6.700 -6.700 2.945) 9.922 3.387 ( -2.853 2.853 -7.755) 8.741 4.904 ( 0.673 -0.673 0.387) 1.027 4.955 ( 1.568 -1.568 2.259) 3.165 6.573 ( -11.289 11.289 -12.574) 20.322 ======================= Grid point 55 (42/120) ======================= q-point: (-0.33 0.20 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 1.10e-04 Number of triplets: 904 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.167 ( 2.076 -2.076 0.262) 2.947 2.224 ( 9.177 -9.177 -0.870) 13.008 3.317 ( 1.570 -1.570 -6.532) 6.899 4.868 ( 2.440 -2.440 -0.165) 3.454 4.925 ( 2.501 -2.501 1.237) 3.748 6.726 ( -11.399 11.399 -7.272) 17.685 ======================= Grid point 56 (43/120) ======================= q-point: (-0.27 0.20 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 1.10e-04 Number of triplets: 904 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.965 ( 10.843 -10.843 -2.268) 15.501 2.089 ( 4.503 -4.503 -0.166) 6.371 3.162 ( 6.375 -6.375 -3.673) 9.735 4.788 ( 3.907 -3.907 -0.404) 5.541 4.874 ( 2.716 -2.716 0.647) 3.896 6.927 ( -10.588 10.588 -2.994) 15.269 ======================= Grid point 57 (44/120) ======================= q-point: (-0.20 0.20 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 1.10e-04 Number of triplets: 512 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.680 ( 11.739 -11.739 -0.000) 16.602 1.953 ( 6.983 -6.983 -0.000) 9.876 2.934 ( 11.043 -11.043 -0.000) 15.618 4.687 ( 4.193 -4.193 -0.000) 5.930 4.815 ( 2.551 -2.551 -0.000) 3.607 7.148 ( -9.516 9.516 0.000) 13.458 ======================= Grid point 64 (45/120) ======================= q-point: ( 0.27 0.27 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 1.10e-04 Number of triplets: 288 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.327 ( -0.000 0.000 9.855) 9.855 1.327 ( -0.000 0.000 9.855) 9.855 2.997 ( -0.000 0.000 16.016) 16.016 4.738 ( -0.000 0.000 1.492) 1.492 4.738 ( -0.000 0.000 1.492) 1.492 6.635 ( 0.000 -0.000 -25.889) 25.889 ======================= Grid point 65 (46/120) ======================= q-point: ( 0.33 0.27 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 1.10e-04 Number of triplets: 904 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.481 ( -3.784 3.784 8.146) 9.746 1.554 ( -9.400 9.400 8.433) 15.743 3.146 ( 0.717 -0.717 10.287) 10.337 4.755 ( -0.132 0.132 1.892) 1.901 4.760 ( -0.504 0.504 1.351) 1.528 6.368 ( -3.374 3.374 -26.079) 26.512 ======================= Grid point 66 (47/120) ======================= q-point: ( 0.40 0.27 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 1.10e-04 Number of triplets: 904 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.682 ( -5.750 5.750 6.211) 10.232 1.923 ( -12.891 12.891 7.633) 19.764 3.204 ( 1.178 -1.178 3.679) 4.039 4.794 ( -1.075 1.075 1.212) 1.944 4.802 ( -1.402 1.402 3.205) 3.769 6.178 ( -5.943 5.943 -25.032) 26.405 ======================= Grid point 67 (48/120) ======================= q-point: ( 0.47 0.27 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 1.10e-04 Number of triplets: 904 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.885 ( -5.885 5.885 4.419) 9.423 2.300 ( -10.539 10.539 7.791) 16.818 3.190 ( 0.030 -0.030 -2.926) 2.926 4.837 ( -1.424 1.424 0.953) 2.228 4.891 ( -1.926 1.926 4.603) 5.348 6.059 ( -8.119 8.119 -23.022) 25.726 ======================= Grid point 68 (49/120) ======================= q-point: ( 0.53 0.27 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 1.10e-04 Number of triplets: 904 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.053 ( -4.564 4.564 2.812) 7.041 2.561 ( -2.758 2.758 7.967) 8.871 3.159 ( -3.681 3.681 -8.172) 9.689 4.880 ( -1.319 1.319 0.641) 1.972 4.983 ( -0.641 0.641 4.957) 5.039 6.030 ( -10.849 10.849 -19.050) 24.461 ======================= Grid point 69 (50/120) ======================= q-point: (-0.40 0.27 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 1.10e-04 Number of triplets: 904 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.160 ( -2.361 2.361 1.430) 3.633 2.594 ( 5.673 -5.673 4.254) 9.080 3.188 ( -6.225 6.225 -7.508) 11.570 4.909 ( -0.551 0.551 0.344) 0.852 5.023 ( 1.430 -1.430 3.308) 3.877 6.131 ( -13.315 13.315 -12.298) 22.490 ======================= Grid point 70 (51/120) ======================= q-point: (-0.33 0.27 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 1.10e-04 Number of triplets: 904 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.198 ( 0.087 -0.087 0.437) 0.454 2.438 ( 9.016 -9.016 0.410) 12.758 3.239 ( -3.099 3.099 -3.698) 5.734 4.909 ( 0.920 -0.920 0.083) 1.304 5.000 ( 2.544 -2.544 1.214) 3.797 6.352 ( -13.750 13.750 -5.197) 20.128 ======================= Grid point 71 (52/120) ======================= q-point: (-0.27 0.27 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 1.10e-04 Number of triplets: 512 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.170 ( 2.376 -2.376 -0.000) 3.361 2.206 ( 10.425 -10.425 -0.000) 14.743 3.235 ( 1.618 -1.618 -0.000) 2.288 4.866 ( 2.687 -2.687 -0.000) 3.800 4.942 ( 2.766 -2.766 -0.000) 3.911 6.635 ( -12.468 12.468 0.000) 17.633 ======================= Grid point 80 (53/120) ======================= q-point: ( 0.33 0.33 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 1.10e-04 Number of triplets: 288 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.527 ( -0.000 0.000 7.096) 7.096 1.527 ( -0.000 0.000 7.096) 7.096 3.253 ( -0.000 0.000 5.617) 5.617 4.767 ( -0.000 0.000 0.973) 0.973 4.767 ( -0.000 0.000 0.973) 0.973 6.025 ( 0.000 -0.000 -24.745) 24.745 ======================= Grid point 81 (54/120) ======================= q-point: ( 0.40 0.33 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 1.10e-04 Number of triplets: 904 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.643 ( -3.305 3.305 5.514) 7.229 1.723 ( -9.570 9.570 5.804) 14.726 3.268 ( 1.644 -1.644 0.310) 2.345 4.785 ( -0.634 0.634 0.745) 1.166 4.796 ( -1.488 1.488 1.603) 2.645 5.787 ( -3.033 3.033 -21.965) 22.380 ======================= Grid point 82 (55/120) ======================= q-point: ( 0.47 0.33 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 1.10e-04 Number of triplets: 904 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.801 ( -5.184 5.184 3.850) 8.281 2.074 ( -13.866 13.866 5.047) 20.249 3.192 ( 2.731 -2.731 -3.924) 5.506 4.814 ( -1.190 1.190 0.521) 1.762 4.884 ( -3.169 3.169 3.887) 5.932 5.640 ( -5.147 5.147 -19.644) 20.950 ======================= Grid point 83 (56/120) ======================= q-point: ( 0.53 0.33 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 1.10e-04 Number of triplets: 904 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.965 ( -5.364 5.364 2.309) 7.930 2.456 ( -12.677 12.677 5.266) 18.686 3.061 ( 2.812 -2.812 -6.655) 7.753 4.851 ( -1.496 1.496 0.309) 2.139 5.019 ( -2.336 2.336 6.570) 7.353 5.576 ( -8.560 8.560 -17.301) 21.115 ======================= Grid point 84 (57/120) ======================= q-point: ( 0.60 0.33 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 1.10e-04 Number of triplets: 904 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.098 ( -4.123 4.123 0.976) 5.912 2.741 ( -1.580 1.580 7.566) 7.889 2.941 ( -3.904 3.904 -9.268) 10.788 4.889 ( -1.350 1.350 0.146) 1.914 5.100 ( 1.375 -1.375 4.053) 4.496 5.678 ( -13.779 13.779 -9.301) 21.592 ======================= Grid point 85 (58/120) ======================= q-point: (-0.33 0.33 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 1.10e-04 Number of triplets: 512 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.177 ( -2.088 2.088 0.000) 2.953 2.647 ( 8.123 -8.123 -0.000) 11.488 3.086 ( -7.871 7.871 0.000) 11.132 4.913 ( -0.528 0.528 0.000) 0.747 5.069 ( 2.546 -2.546 -0.000) 3.601 5.975 ( -15.085 15.085 0.000) 21.333 ======================= Grid point 96 (59/120) ======================= q-point: ( 0.40 0.40 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 1.10e-04 Number of triplets: 288 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.661 ( -0.000 0.000 4.263) 4.263 1.661 ( -0.000 0.000 4.263) 4.263 3.271 ( 0.000 -0.000 -3.320) 3.320 4.784 ( -0.000 0.000 0.488) 0.488 4.784 ( -0.000 0.000 0.488) 0.488 5.528 ( 0.000 -0.000 -16.307) 16.307 ======================= Grid point 97 (60/120) ======================= q-point: ( 0.47 0.40 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 1.10e-04 Number of triplets: 904 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.740 ( -3.085 3.085 2.774) 5.170 1.826 ( -9.882 9.882 2.965) 14.287 3.197 ( 1.852 -1.852 -4.810) 5.477 4.797 ( -0.652 0.652 0.293) 0.968 4.832 ( -3.452 3.452 1.407) 5.081 5.381 ( -1.088 1.088 -11.905) 12.004 ======================= Grid point 98 (61/120) ======================= q-point: ( 0.53 0.40 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 1.10e-04 Number of triplets: 904 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.862 ( -4.946 4.946 1.302) 7.116 2.156 ( -14.777 14.777 1.833) 20.979 3.084 ( 3.393 -3.393 -3.434) 5.900 4.821 ( -1.200 1.200 0.126) 1.702 4.989 ( -6.909 6.909 4.683) 10.835 5.281 ( -1.291 1.291 -10.088) 10.252 ======================= Grid point 99 (62/120) ======================= q-point: (-0.40 -0.60 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 1.10e-04 Number of triplets: 512 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.992 ( -5.201 5.201 0.000) 7.356 2.527 ( -14.938 14.938 0.000) 21.125 2.962 ( 5.134 -5.134 -0.000) 7.260 4.855 ( -1.510 1.510 0.000) 2.135 5.176 ( 1.878 -1.878 -0.000) 2.657 5.291 ( -12.876 12.876 0.000) 18.209 ======================= Grid point 113 (63/120) ======================= q-point: ( 0.47 0.47 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 1.10e-04 Number of triplets: 288 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.728 ( -0.000 0.000 1.420) 1.420 1.728 ( -0.000 0.000 1.420) 1.420 3.167 ( 0.000 -0.000 -3.497) 3.497 4.791 ( -0.000 0.000 0.139) 0.139 4.791 ( -0.000 0.000 0.139) 0.139 5.277 ( 0.000 -0.000 -5.121) 5.121 ======================= Grid point 114 (64/120) ======================= q-point: (-0.47 -0.53 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 1.10e-04 Number of triplets: 512 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.773 ( -3.023 3.023 0.000) 4.275 1.862 ( -10.037 10.037 0.000) 14.195 3.125 ( 1.754 -1.754 -0.000) 2.480 4.800 ( -0.645 0.645 0.000) 0.912 4.852 ( -5.029 5.029 0.000) 7.112 5.239 ( 0.715 -0.715 -0.000) 1.011 ======================= Grid point 262 (65/120) ======================= q-point: ( 0.20 0.13 0.07) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 1.10e-04 Number of triplets: 904 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.859 ( -0.000 8.844 13.409) 16.063 1.085 ( -0.000 21.164 10.422) 23.591 1.889 ( -0.000 7.924 30.431) 31.446 4.585 ( 0.000 -3.922 2.177) 4.486 4.671 ( -0.000 1.155 1.735) 2.084 7.648 ( 0.000 -0.551 -13.353) 13.365 ======================= Grid point 263 (66/120) ======================= q-point: ( 0.27 0.13 0.07) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 1.10e-04 Number of triplets: 1688 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.178 ( -8.198 9.928 11.478) 17.249 1.452 ( -3.009 17.075 9.668) 19.852 2.338 ( -3.644 9.607 24.013) 26.119 4.586 ( -0.808 -1.635 3.115) 3.610 4.699 ( 1.600 1.812 2.232) 3.290 7.478 ( -1.010 -1.085 -14.554) 14.630 ======================= Grid point 264 (67/120) ======================= q-point: ( 0.33 0.13 0.07) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 1.10e-04 Number of triplets: 1688 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.521 ( -8.543 10.115 9.009) 16.015 1.771 ( -3.798 10.550 9.626) 14.778 2.759 ( -6.845 10.338 16.749) 20.838 4.641 ( -1.676 1.126 3.958) 4.444 4.736 ( 1.291 2.386 2.805) 3.902 7.310 ( -2.442 -1.259 -14.724) 14.979 ======================= Grid point 265 (68/120) ======================= q-point: ( 0.40 0.13 0.07) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 1.10e-04 Number of triplets: 1688 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.815 ( -5.779 9.550 6.380) 12.858 2.012 ( -2.934 4.529 9.424) 10.859 3.128 ( -8.925 9.401 9.790) 16.244 4.734 ( -1.859 2.518 4.067) 5.132 4.790 ( 0.445 2.569 2.939) 3.929 7.163 ( -4.356 -1.149 -14.347) 15.037 ======================= Grid point 266 (69/120) ======================= q-point: ( 0.47 0.13 0.07) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 1.10e-04 Number of triplets: 1688 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.026 ( -2.568 7.502 3.735) 8.765 2.170 ( -0.786 0.673 8.432) 8.495 3.409 ( -8.846 6.576 3.578) 11.589 4.825 ( -1.194 2.097 3.216) 4.021 4.848 ( 0.147 2.146 2.462) 3.269 7.052 ( -6.750 -0.850 -13.489) 15.108 ======================= Grid point 267 (70/120) ======================= q-point: ( 0.53 0.13 0.07) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 1.10e-04 Number of triplets: 1688 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.136 ( -0.232 3.054 1.484) 3.404 2.247 ( 2.539 -0.360 6.128) 6.643 3.563 ( -6.310 2.361 -1.900) 7.000 4.878 ( 0.047 0.692 1.638) 1.779 4.887 ( 0.704 0.929 1.664) 2.031 6.990 ( -9.436 -0.326 -11.862) 15.161 ======================= Grid point 278 (71/120) ======================= q-point: ( 0.27 0.20 0.07) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 1.10e-04 Number of triplets: 904 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.163 ( -0.000 7.874 12.099) 14.436 1.327 ( -0.000 18.011 9.988) 20.595 2.537 ( -0.000 3.115 23.820) 24.023 4.650 ( -0.000 -2.899 3.064) 4.218 4.715 ( -0.000 1.320 1.895) 2.309 7.248 ( 0.000 2.768 -20.346) 20.533 ======================= Grid point 279 (72/120) ======================= q-point: ( 0.33 0.20 0.07) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 1.10e-04 Number of triplets: 1688 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.436 ( -4.788 9.787 10.136) 14.881 1.671 ( -4.882 15.442 8.959) 18.509 2.831 ( -1.794 3.848 17.149) 17.667 4.673 ( -0.595 -0.557 3.945) 4.028 4.752 ( 0.728 1.995 2.110) 2.994 7.051 ( -2.246 3.420 -21.325) 21.714 ======================= Grid point 280 (73/120) ======================= q-point: ( 0.40 0.20 0.07) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 1.10e-04 Number of triplets: 1688 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.717 ( -4.603 10.194 7.516) 13.475 1.995 ( -6.354 9.099 9.316) 14.490 3.075 ( -4.140 5.072 9.527) 11.560 4.742 ( -1.241 1.630 4.317) 4.778 4.797 ( 0.409 2.446 2.315) 3.393 6.881 ( -4.661 3.593 -21.225) 22.026 ======================= Grid point 281 (74/120) ======================= q-point: ( 0.47 0.20 0.07) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 1.10e-04 Number of triplets: 1688 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.949 ( -2.902 8.718 5.062) 10.490 2.238 ( -3.726 2.814 9.489) 10.576 3.272 ( -6.634 5.713 2.187) 9.024 4.829 ( -1.196 1.968 3.716) 4.371 4.852 ( 0.082 2.447 2.373) 3.409 6.749 ( -7.389 3.630 -20.194) 21.807 ======================= Grid point 282 (75/120) ======================= q-point: ( 0.53 0.20 0.07) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 1.10e-04 Number of triplets: 1688 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.105 ( -1.036 5.482 3.036) 6.352 2.366 ( 0.972 -1.254 7.872) 8.030 3.408 ( -7.338 4.264 -3.592) 9.216 4.888 ( -0.113 1.270 1.683) 2.111 4.907 ( 0.118 1.158 2.886) 3.112 6.673 ( -10.554 3.787 -17.839) 21.071 ======================= Grid point 283 (76/120) ======================= q-point: (-0.40 0.20 0.07) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 1.10e-04 Number of triplets: 1688 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.172 ( 0.678 0.793 1.509) 1.834 2.373 ( 5.541 -2.949 4.149) 7.524 3.451 ( -5.141 0.923 -7.065) 8.786 4.904 ( 1.008 -0.037 0.636) 1.193 4.930 ( 1.192 -0.797 1.945) 2.417 6.673 ( -13.644 3.952 -13.999) 19.943 ======================= Grid point 284 (77/120) ======================= q-point: (-0.33 0.20 0.07) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 1.10e-04 Number of triplets: 1688 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.137 ( 2.637 -5.774 0.417) 6.361 2.275 ( 8.599 -2.267 -0.509) 8.907 3.384 ( -0.657 -2.925 -7.860) 8.413 4.875 ( 2.526 -1.733 -0.228) 3.071 4.909 ( 2.081 -2.279 1.092) 3.273 6.754 ( -15.701 3.701 -9.536) 18.739 ======================= Grid point 285 (78/120) ======================= q-point: (-0.27 0.20 0.07) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 1.10e-04 Number of triplets: 1688 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.970 ( 7.040 -10.832 -2.114) 13.091 2.129 ( 7.870 -3.030 -2.296) 8.740 3.219 ( 5.162 -6.103 -6.251) 10.147 4.801 ( 3.989 -3.047 -0.788) 5.081 4.861 ( 2.431 -2.838 0.795) 3.820 6.896 ( -16.465 2.976 -5.522) 17.619 ======================= Grid point 286 (79/120) ======================= q-point: (-0.20 0.20 0.07) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 1.10e-04 Number of triplets: 1688 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.695 ( 10.279 -11.660 -3.466) 15.926 1.952 ( 7.386 -8.126 -1.581) 11.094 2.978 ( 11.684 -8.139 -3.308) 14.619 4.702 ( 4.681 -2.878 -0.723) 5.542 4.809 ( 2.372 -2.703 0.694) 3.662 7.075 ( -16.410 2.145 -2.326) 16.712 ======================= Grid point 287 (80/120) ======================= q-point: (-0.13 0.20 0.07) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 1.10e-04 Number of triplets: 904 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.400 ( 11.745 -11.535 -0.000) 16.462 1.724 ( 8.143 -13.453 -0.000) 15.725 2.679 ( 18.271 -9.188 -0.000) 20.451 4.620 ( 4.282 -0.909 -0.000) 4.377 4.758 ( 2.159 -2.243 -0.000) 3.113 7.275 ( -15.851 1.504 0.000) 15.922 ======================= Grid point 294 (81/120) ======================= q-point: ( 0.33 0.27 0.07) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 1.10e-04 Number of triplets: 904 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.422 ( -0.000 7.673 9.831) 12.471 1.549 ( -0.000 15.664 8.700) 17.918 2.994 ( -0.000 0.099 14.691) 14.692 4.720 ( -0.000 -0.889 2.776) 2.915 4.756 ( -0.000 1.512 1.590) 2.194 6.705 ( 0.000 5.094 -25.124) 25.635 ======================= Grid point 295 (82/120) ======================= q-point: ( 0.40 0.27 0.07) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 1.10e-04 Number of triplets: 1688 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.650 ( -2.183 9.793 7.929) 12.788 1.872 ( -6.939 14.294 7.940) 17.763 3.129 ( -0.337 -0.036 7.994) 8.001 4.762 ( -0.698 1.031 3.532) 3.745 4.796 ( 0.113 2.227 1.598) 2.743 6.496 ( -3.172 6.344 -25.061) 26.046 ======================= Grid point 296 (83/120) ======================= q-point: ( 0.47 0.27 0.07) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 1.10e-04 Number of triplets: 1688 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.873 ( -2.135 9.735 5.680) 11.472 2.205 ( -8.607 8.988 8.352) 14.987 3.197 ( -1.763 1.133 0.788) 2.239 4.832 ( -0.667 2.116 2.488) 3.333 4.850 ( -0.679 2.491 3.118) 4.048 6.340 ( -6.369 6.762 -23.827) 25.574 ======================= Grid point 297 (84/120) ======================= q-point: ( 0.53 0.27 0.07) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 1.10e-04 Number of triplets: 1688 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.054 ( -1.284 7.684 3.748) 8.645 2.451 ( -4.079 1.999 8.418) 9.565 3.229 ( -4.889 3.084 -5.589) 8.040 4.882 ( -0.216 2.144 1.143) 2.439 4.931 ( -0.708 1.323 4.165) 4.427 6.251 ( -10.031 7.143 -20.997) 24.342 ======================= Grid point 298 (85/120) ======================= q-point: ( 0.60 0.27 0.07) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 1.10e-04 Number of triplets: 1688 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.168 ( 0.137 4.418 2.249) 4.959 2.527 ( 3.051 -4.065 5.532) 7.513 3.260 ( -7.197 3.503 -8.092) 11.382 4.913 ( 0.310 1.190 0.629) 1.381 4.981 ( 0.588 -0.758 3.294) 3.430 6.261 ( -14.027 7.556 -15.926) 22.527 ======================= Grid point 299 (86/120) ======================= q-point: (-0.33 0.27 0.07) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 1.10e-04 Number of triplets: 1688 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.207 ( 1.885 0.526 1.405) 2.409 2.428 ( 7.505 -7.215 0.527) 10.424 3.277 ( -5.016 1.089 -6.390) 8.196 4.913 ( 1.417 -0.471 0.177) 1.504 4.976 ( 1.764 -2.443 1.784) 3.501 6.382 ( -16.917 7.098 -9.597) 20.704 ======================= Grid point 300 (87/120) ======================= q-point: (-0.27 0.27 0.07) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 1.10e-04 Number of triplets: 1688 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.163 ( 4.961 -6.595 1.890) 8.466 2.226 ( 8.188 -5.583 -3.065) 10.373 3.243 ( 0.070 -2.272 -3.301) 4.008 4.870 ( 2.947 -2.316 -0.128) 3.751 4.933 ( 2.217 -3.084 0.682) 3.859 6.585 ( -17.877 5.531 -4.021) 19.140 ======================= Grid point 301 (88/120) ======================= q-point: (-0.20 0.27 0.07) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 1.10e-04 Number of triplets: 904 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.940 ( 10.136 -11.964 -0.000) 15.680 2.095 ( 5.638 -4.689 -0.000) 7.333 3.143 ( 5.919 -5.414 -0.000) 8.021 4.791 ( 4.267 -3.395 -0.000) 5.452 4.873 ( 2.283 -3.004 -0.000) 3.773 6.826 ( -17.480 3.634 0.000) 17.854 ======================= Grid point 310 (89/120) ======================= q-point: ( 0.40 0.33 0.07) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 1.10e-04 Number of triplets: 904 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.623 ( -0.000 7.757 7.166) 10.561 1.732 ( -0.000 14.636 6.724) 16.107 3.222 ( -0.000 -2.159 4.696) 5.169 4.780 ( -0.000 1.172 2.330) 2.608 4.788 ( -0.000 1.696 1.059) 1.999 6.101 ( 0.000 5.914 -25.057) 25.746 ======================= Grid point 311 (90/120) ======================= q-point: ( 0.47 0.33 0.07) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 1.10e-04 Number of triplets: 1688 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.807 ( -0.481 9.809 5.420) 11.217 2.039 ( -8.751 14.326 6.106) 17.864 3.208 ( 0.797 -2.826 -1.029) 3.111 4.822 ( 0.100 2.360 1.009) 2.569 4.848 ( -1.461 2.688 3.526) 4.668 5.914 ( -3.425 7.053 -23.188) 24.478 ======================= Grid point 312 (91/120) ======================= q-point: ( 0.53 0.33 0.07) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 1.10e-04 Number of triplets: 1688 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.983 ( -0.767 9.399 3.603) 10.095 2.382 ( -10.737 10.108 6.543) 16.133 3.125 ( 0.349 -2.156 -6.098) 6.478 4.862 ( -0.115 2.637 0.664) 2.722 4.952 ( -1.753 2.230 5.207) 5.930 5.805 ( -7.244 8.108 -20.591) 23.285 ======================= Grid point 313 (92/120) ======================= q-point: ( 0.60 0.33 0.07) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 1.10e-04 Number of triplets: 1688 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.123 ( -0.277 7.313 2.092) 7.612 2.635 ( -3.882 0.971 7.363) 8.380 3.038 ( -4.402 1.798 -9.683) 10.787 4.899 ( -0.083 2.272 0.382) 2.305 5.039 ( -0.108 -0.504 4.911) 4.938 5.811 ( -12.421 9.997 -15.195) 22.025 ======================= Grid point 314 (93/120) ======================= q-point: (-0.33 0.33 0.07) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 1.10e-04 Number of triplets: 1688 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.207 ( 1.051 4.539 0.944) 4.753 2.617 ( 5.863 -8.466 1.978) 10.486 3.091 ( -9.189 5.247 -4.647) 11.557 4.921 ( 0.428 1.134 0.151) 1.221 5.050 ( 1.626 -2.736 1.997) 3.757 5.979 ( -16.730 10.399 -6.812) 20.844 ======================= Grid point 315 (94/120) ======================= q-point: (-0.27 0.33 0.07) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 1.10e-04 Number of triplets: 904 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.227 ( 2.721 1.713 0.000) 3.215 2.424 ( 7.921 -10.687 -0.000) 13.303 3.197 ( -5.130 1.768 0.000) 5.426 4.914 ( 1.540 -0.619 -0.000) 1.659 5.000 ( 2.106 -3.243 -0.000) 3.867 6.262 ( -18.259 8.386 0.000) 20.093 ======================= Grid point 326 (95/120) ======================= q-point: ( 0.47 0.40 0.07) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 1.10e-04 Number of triplets: 904 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.759 ( -0.000 7.910 4.338) 9.021 1.862 ( -0.000 14.530 4.280) 15.147 3.228 ( 0.000 -3.366 -3.494) 4.851 4.806 ( -0.000 1.841 0.546) 1.921 4.834 ( -0.000 3.685 2.348) 4.370 5.578 ( 0.000 4.243 -18.256) 18.743 ======================= Grid point 327 (96/120) ======================= q-point: ( 0.53 0.40 0.07) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 1.10e-04 Number of triplets: 1688 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.904 ( 0.421 9.864 2.760) 10.251 2.153 ( -10.100 15.179 3.493) 18.564 3.118 ( 1.487 -4.511 -5.146) 7.003 4.837 ( 0.174 2.565 0.364) 2.596 4.947 ( -2.741 5.053 5.015) 7.628 5.446 ( -2.521 4.825 -15.967) 16.869 ======================= Grid point 328 (97/120) ======================= q-point: ( 0.60 0.40 0.07) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 1.10e-04 Number of triplets: 1688 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.041 ( -0.124 9.348 1.254) 9.433 2.504 ( -13.342 12.818 3.313) 18.796 2.973 ( 2.718 -5.742 -4.920) 8.036 4.871 ( -0.007 2.773 0.166) 2.778 5.103 ( -1.421 1.033 7.418) 7.623 5.401 ( -8.197 9.402 -13.012) 18.025 ======================= Grid point 329 (98/120) ======================= q-point: (-0.33 0.40 0.07) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 1.10e-04 Number of triplets: 904 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.149 ( 0.120 7.357 0.000) 7.358 2.803 ( 5.053 -8.259 -0.000) 9.682 2.830 ( -13.228 10.091 0.000) 16.638 4.903 ( -0.037 2.316 0.000) 2.317 5.119 ( 1.598 -2.919 -0.000) 3.328 5.608 ( -14.728 12.643 0.000) 19.410 ======================= Grid point 342 (99/120) ======================= q-point: ( 0.53 0.47 0.07) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 1.10e-04 Number of triplets: 904 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.827 ( 0.000 8.016 1.450) 8.146 1.931 ( -0.000 14.775 1.486) 14.850 3.125 ( -0.000 -3.508 -3.372) 4.866 4.815 ( 0.000 1.921 0.160) 1.928 4.888 ( -0.000 7.533 1.827) 7.752 5.273 ( -0.000 -0.099 -7.111) 7.112 ======================= Grid point 343 (100/120) ======================= q-point: (-0.40 -0.53 0.07) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 1.10e-04 Number of triplets: 904 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.937 ( 0.697 9.904 0.000) 9.928 2.196 ( -10.682 15.845 0.000) 19.109 3.043 ( 1.741 -5.173 -0.000) 5.458 4.841 ( 0.233 2.626 0.000) 2.637 5.057 ( -5.942 11.589 0.000) 13.024 5.206 ( 0.649 -2.048 -0.000) 2.149 ======================= Grid point 523 (101/120) ======================= q-point: ( 0.40 0.27 0.13) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 1.10e-04 Number of triplets: 904 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.657 ( -0.000 11.552 9.904) 15.217 1.904 ( -0.000 12.208 7.314) 14.231 3.029 ( -0.000 3.369 10.897) 11.406 4.726 ( -0.000 1.667 4.427) 4.730 4.806 ( -0.000 2.595 1.869) 3.198 6.820 ( 0.000 3.495 -22.226) 22.499 ======================= Grid point 524 (102/120) ======================= q-point: ( 0.47 0.27 0.13) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 1.10e-04 Number of triplets: 1688 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.910 ( -0.446 11.726 7.899) 14.145 2.126 ( -4.059 6.627 7.375) 10.713 3.167 ( -2.130 3.184 4.022) 5.554 4.808 ( -0.476 2.639 4.149) 4.940 4.859 ( 0.330 3.028 1.883) 3.581 6.614 ( -3.326 2.664 -22.109) 22.516 ======================= Grid point 525 (103/120) ======================= q-point: ( 0.53 0.27 0.13) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 1.10e-04 Number of triplets: 1688 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.104 ( 1.251 8.839 4.735) 10.105 2.325 ( -4.334 2.382 8.280) 9.644 3.251 ( -4.959 2.637 -2.539) 6.163 4.884 ( -0.194 1.924 2.895) 3.481 4.913 ( 0.443 2.775 2.155) 3.541 6.447 ( -7.576 1.446 -20.760) 22.147 ======================= Grid point 526 (104/120) ======================= q-point: ( 0.60 0.27 0.13) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 1.10e-04 Number of triplets: 1688 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.200 ( 1.880 3.132 2.728) 4.559 2.455 ( 0.883 0.587 6.355) 6.443 3.289 ( -7.447 1.082 -6.992) 10.272 4.922 ( 0.582 0.750 1.444) 1.728 4.955 ( 1.010 1.062 2.016) 2.492 6.349 ( -12.680 0.410 -17.565) 21.668 ======================= Grid point 539 (105/120) ======================= q-point: ( 0.47 0.33 0.13) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 1.10e-04 Number of triplets: 904 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.862 ( -0.000 11.782 7.377) 13.901 2.068 ( -0.000 11.487 6.451) 13.175 3.181 ( -0.000 -0.738 1.981) 2.114 4.824 ( -0.000 2.401 3.927) 4.603 4.844 ( -0.000 2.935 1.304) 3.212 6.259 ( 0.000 6.392 -24.433) 25.255 ======================= Grid point 540 (106/120) ======================= q-point: ( 0.53 0.33 0.13) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 1.10e-04 Number of triplets: 1688 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.067 ( 2.187 11.406 5.391) 12.804 2.295 ( -6.795 6.503 6.813) 11.614 3.164 ( -0.991 -0.643 -4.106) 4.273 4.888 ( 0.679 2.973 1.693) 3.488 4.910 ( -0.986 2.407 3.576) 4.422 6.075 ( -4.151 5.507 -22.517) 23.550 ======================= Grid point 541 (107/120) ======================= q-point: ( 0.60 0.33 0.13) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 1.10e-04 Number of triplets: 1688 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.201 ( 3.051 7.905 3.487) 9.162 2.506 ( -5.121 1.312 7.072) 8.829 3.109 ( -4.309 0.309 -8.985) 9.969 4.927 ( 0.998 2.574 0.994) 2.934 4.982 ( -0.473 0.451 3.700) 3.758 5.969 ( -9.560 4.621 -18.608) 21.424 ======================= Grid point 542 (108/120) ======================= q-point: (-0.33 0.33 0.13) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 1.10e-04 Number of triplets: 1688 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.266 ( 3.360 3.298 2.766) 5.460 2.560 ( 3.126 -4.624 2.298) 6.036 3.098 ( -9.186 1.826 -7.737) 12.148 4.945 ( 1.530 1.264 0.552) 2.060 5.007 ( 0.856 -1.872 2.262) 3.059 5.984 ( -15.542 3.678 -12.149) 20.067 ======================= Grid point 543 (109/120) ======================= q-point: (-0.27 0.33 0.13) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 1.10e-04 Number of triplets: 1688 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.266 ( 4.373 -1.905 3.547) 5.944 2.408 ( 6.729 -7.283 -3.940) 10.669 3.158 ( -7.244 0.790 -2.962) 7.866 4.931 ( 2.402 -0.497 0.167) 2.458 4.977 ( 1.564 -3.267 0.654) 3.681 6.127 ( -19.830 1.830 -5.229) 20.589 ======================= Grid point 544 (110/120) ======================= q-point: (-0.20 0.33 0.13) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 1.10e-04 Number of triplets: 904 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.151 ( 7.660 -12.253 -0.000) 14.451 2.228 ( 5.704 -2.506 -0.000) 6.231 3.193 ( -1.812 -1.226 -0.000) 2.188 4.881 ( 3.438 -2.142 -0.000) 4.050 4.920 ( 1.671 -3.447 -0.000) 3.830 6.352 ( -21.789 -0.616 0.000) 21.798 ======================= Grid point 555 (111/120) ======================= q-point: ( 0.53 0.40 0.13) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 1.10e-04 Number of triplets: 904 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.003 ( 0.000 12.033 4.527) 12.857 2.203 ( -0.000 11.999 4.932) 12.973 3.136 ( -0.000 -3.855 -5.049) 6.353 4.867 ( 0.000 3.205 0.714) 3.284 4.922 ( -0.000 3.097 4.736) 5.659 5.717 ( -0.000 6.846 -20.633) 21.739 ======================= Grid point 556 (112/120) ======================= q-point: ( 0.60 0.40 0.13) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 1.10e-04 Number of triplets: 1688 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.165 ( 3.549 11.444 2.887) 12.324 2.441 ( -8.898 7.938 5.464) 13.116 3.006 ( 0.216 -4.441 -7.980) 9.135 4.910 ( 0.789 3.501 0.526) 3.627 5.021 ( -1.080 0.982 5.785) 5.966 5.600 ( -4.794 7.073 -16.991) 19.018 ======================= Grid point 557 (113/120) ======================= q-point: ( 0.67 0.40 0.13) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 1.10e-04 Number of triplets: 1688 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.263 ( 4.089 8.664 1.546) 9.705 2.669 ( -4.140 -1.530 7.154) 8.406 2.873 ( -5.597 0.076 -9.838) 11.319 4.941 ( 1.337 2.957 0.264) 3.256 5.074 ( 0.415 -2.544 3.297) 4.185 5.627 ( -11.782 7.652 -8.918) 16.640 ======================= Grid point 558 (114/120) ======================= q-point: (-0.27 0.40 0.13) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 1.10e-04 Number of triplets: 904 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.308 ( 4.358 5.455 0.000) 6.982 2.576 ( 4.925 -10.883 -0.000) 11.946 2.997 ( -11.353 4.331 0.000) 12.151 4.951 ( 1.850 1.521 0.000) 2.395 5.040 ( 1.277 -3.635 -0.000) 3.853 5.830 ( -17.073 5.395 0.000) 17.905 ======================= Grid point 571 (115/120) ======================= q-point: ( 0.60 0.47 0.13) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 1.10e-04 Number of triplets: 904 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.074 ( 0.000 12.190 1.524) 12.285 2.291 ( -0.000 13.601 2.169) 13.773 3.007 ( -0.000 -6.314 -4.018) 7.484 4.878 ( 0.000 3.355 0.220) 3.362 5.065 ( -0.000 4.574 7.804) 9.046 5.313 ( -0.000 5.118 -13.535) 14.471 ======================= Grid point 572 (116/120) ======================= q-point: (-0.33 -0.53 0.13) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 1.10e-04 Number of triplets: 904 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.200 ( 3.884 11.648 0.000) 12.279 2.522 ( -10.637 10.911 0.000) 15.238 2.883 ( 1.714 -8.328 -0.000) 8.503 4.916 ( 0.846 3.608 0.000) 3.706 5.144 ( 0.543 -3.139 -0.000) 3.186 5.341 ( -6.661 11.073 0.000) 12.922 ======================= Grid point 785 (117/120) ======================= q-point: ( 0.60 0.40 0.20) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 1.10e-04 Number of triplets: 904 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.298 ( 0.000 12.503 4.745) 13.373 2.366 ( -0.000 1.563 5.990) 6.191 3.064 ( -0.000 -2.280 -8.595) 8.893 4.952 ( 0.000 3.802 0.970) 3.923 4.965 ( -0.000 0.514 4.010) 4.043 5.851 ( -0.000 3.293 -19.635) 19.909 ======================= Grid point 786 (118/120) ======================= q-point: ( 0.67 0.40 0.20) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 1.10e-04 Number of triplets: 1688 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.375 ( 5.810 2.687 4.718) 7.952 2.540 ( -4.840 4.100 4.728) 7.911 2.927 ( -3.713 -2.590 -11.316) 12.188 4.986 ( 1.771 1.398 1.753) 2.857 5.014 ( -0.357 0.267 2.193) 2.238 5.709 ( -6.618 1.026 -14.379) 15.862 ======================= Grid point 801 (119/120) ======================= q-point: ( 0.67 0.47 0.20) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 1.10e-04 Number of triplets: 904 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.373 ( 0.000 12.647 1.606) 12.748 2.509 ( -0.000 3.986 5.579) 6.857 2.843 ( -0.000 -7.044 -8.179) 10.794 4.966 ( 0.000 4.002 0.312) 4.014 5.074 ( -0.000 -2.170 4.613) 5.098 5.478 ( -0.000 6.027 -10.538) 12.140 ======================= Grid point 802 (120/120) ======================= q-point: (-0.27 0.47 0.20) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 1.10e-04 Number of triplets: 904 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.448 ( 7.760 8.291 0.000) 11.356 2.654 ( 1.670 -10.988 -0.000) 11.114 2.705 ( -12.008 5.330 0.000) 13.137 5.003 ( 2.010 3.573 0.000) 4.100 5.061 ( 0.424 -3.860 -0.000) 3.883 5.519 ( -7.932 3.123 0.000) 8.525 =================== 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 10.0 485.917 485.917 485.917 0.000 -0.000 -0.000 3/20250 20.0 160.453 160.453 160.453 0.000 -0.000 -0.000 3/20250 30.0 80.734 80.734 80.734 0.000 -0.000 -0.000 3/20250 40.0 48.652 48.652 48.652 0.000 -0.000 -0.000 3/20250 50.0 32.863 32.863 32.863 0.000 -0.000 -0.000 3/20250 60.0 24.212 24.212 24.212 0.000 -0.000 -0.000 3/20250 70.0 18.997 18.997 18.997 0.000 -0.000 -0.000 3/20250 80.0 15.594 15.594 15.594 0.000 -0.000 -0.000 3/20250 90.0 13.226 13.226 13.226 0.000 -0.000 -0.000 3/20250 100.0 11.492 11.492 11.492 0.000 -0.000 -0.000 3/20250 110.0 10.171 10.171 10.171 0.000 -0.000 -0.000 3/20250 120.0 9.132 9.132 9.132 0.000 -0.000 -0.000 3/20250 130.0 8.292 8.292 8.292 0.000 -0.000 -0.000 3/20250 140.0 7.599 7.599 7.599 0.000 -0.000 -0.000 3/20250 150.0 7.017 7.017 7.017 0.000 -0.000 -0.000 3/20250 160.0 6.520 6.520 6.520 0.000 -0.000 -0.000 3/20250 170.0 6.092 6.092 6.092 0.000 -0.000 -0.000 3/20250 180.0 5.718 5.718 5.718 0.000 -0.000 -0.000 3/20250 190.0 5.389 5.389 5.389 0.000 -0.000 -0.000 3/20250 200.0 5.097 5.097 5.097 0.000 -0.000 -0.000 3/20250 210.0 4.836 4.836 4.836 0.000 -0.000 -0.000 3/20250 220.0 4.601 4.601 4.601 0.000 -0.000 -0.000 3/20250 230.0 4.388 4.388 4.388 0.000 -0.000 -0.000 3/20250 240.0 4.195 4.195 4.195 0.000 -0.000 -0.000 3/20250 250.0 4.018 4.018 4.018 0.000 -0.000 -0.000 3/20250 260.0 3.856 3.856 3.856 0.000 -0.000 -0.000 3/20250 270.0 3.707 3.707 3.707 0.000 -0.000 -0.000 3/20250 280.0 3.569 3.569 3.569 0.000 -0.000 -0.000 3/20250 290.0 3.441 3.441 3.441 0.000 -0.000 -0.000 3/20250 300.0 3.322 3.322 3.322 0.000 -0.000 -0.000 3/20250 310.0 3.211 3.211 3.211 0.000 -0.000 -0.000 3/20250 320.0 3.108 3.108 3.108 0.000 -0.000 -0.000 3/20250 330.0 3.011 3.011 3.011 0.000 -0.000 -0.000 3/20250 340.0 2.920 2.920 2.920 0.000 -0.000 -0.000 3/20250 350.0 2.834 2.834 2.834 0.000 -0.000 -0.000 3/20250 360.0 2.754 2.754 2.754 0.000 -0.000 -0.000 3/20250 370.0 2.678 2.678 2.678 0.000 -0.000 -0.000 3/20250 380.0 2.606 2.606 2.606 0.000 -0.000 -0.000 3/20250 390.0 2.537 2.537 2.537 0.000 -0.000 -0.000 3/20250 400.0 2.473 2.473 2.473 0.000 -0.000 -0.000 3/20250 410.0 2.411 2.411 2.411 0.000 -0.000 -0.000 3/20250 420.0 2.353 2.353 2.353 0.000 -0.000 -0.000 3/20250 430.0 2.297 2.297 2.297 0.000 -0.000 -0.000 3/20250 440.0 2.244 2.244 2.244 0.000 -0.000 -0.000 3/20250 450.0 2.194 2.194 2.194 0.000 -0.000 -0.000 3/20250 460.0 2.145 2.145 2.145 0.000 -0.000 -0.000 3/20250 470.0 2.099 2.099 2.099 0.000 -0.000 -0.000 3/20250 480.0 2.055 2.055 2.055 0.000 -0.000 -0.000 3/20250 490.0 2.012 2.012 2.012 0.000 -0.000 -0.000 3/20250 500.0 1.971 1.971 1.971 0.000 -0.000 -0.000 3/20250 510.0 1.932 1.932 1.932 0.000 -0.000 -0.000 3/20250 520.0 1.895 1.895 1.895 0.000 -0.000 -0.000 3/20250 530.0 1.859 1.859 1.859 0.000 -0.000 -0.000 3/20250 540.0 1.824 1.824 1.824 0.000 -0.000 -0.000 3/20250 550.0 1.790 1.790 1.790 0.000 -0.000 -0.000 3/20250 560.0 1.758 1.758 1.758 0.000 -0.000 -0.000 3/20250 570.0 1.727 1.727 1.727 0.000 -0.000 -0.000 3/20250 580.0 1.697 1.697 1.697 0.000 -0.000 -0.000 3/20250 590.0 1.668 1.668 1.668 0.000 -0.000 -0.000 3/20250 600.0 1.640 1.640 1.640 0.000 -0.000 -0.000 3/20250 610.0 1.613 1.613 1.613 0.000 -0.000 -0.000 3/20250 620.0 1.587 1.587 1.587 0.000 -0.000 -0.000 3/20250 630.0 1.561 1.561 1.561 0.000 -0.000 -0.000 3/20250 640.0 1.537 1.537 1.537 0.000 -0.000 -0.000 3/20250 650.0 1.513 1.513 1.513 0.000 -0.000 -0.000 3/20250 660.0 1.490 1.490 1.490 0.000 -0.000 -0.000 3/20250 670.0 1.468 1.468 1.468 0.000 -0.000 -0.000 3/20250 680.0 1.446 1.446 1.446 0.000 -0.000 -0.000 3/20250 690.0 1.425 1.425 1.425 0.000 -0.000 -0.000 3/20250 700.0 1.404 1.404 1.404 0.000 -0.000 -0.000 3/20250 710.0 1.384 1.384 1.384 0.000 -0.000 -0.000 3/20250 720.0 1.365 1.365 1.365 0.000 -0.000 -0.000 3/20250 730.0 1.346 1.346 1.346 0.000 -0.000 -0.000 3/20250 740.0 1.328 1.328 1.328 0.000 -0.000 -0.000 3/20250 750.0 1.310 1.310 1.310 0.000 -0.000 -0.000 3/20250 760.0 1.293 1.293 1.293 0.000 -0.000 -0.000 3/20250 770.0 1.276 1.276 1.276 0.000 -0.000 -0.000 3/20250 780.0 1.260 1.260 1.260 0.000 -0.000 -0.000 3/20250 790.0 1.244 1.244 1.244 0.000 -0.000 -0.000 3/20250 800.0 1.228 1.228 1.228 0.000 -0.000 -0.000 3/20250 810.0 1.213 1.213 1.213 0.000 -0.000 -0.000 3/20250 820.0 1.198 1.198 1.198 0.000 -0.000 -0.000 3/20250 830.0 1.183 1.183 1.183 0.000 -0.000 -0.000 3/20250 840.0 1.169 1.169 1.169 0.000 -0.000 -0.000 3/20250 850.0 1.156 1.156 1.156 0.000 -0.000 -0.000 3/20250 860.0 1.142 1.142 1.142 0.000 -0.000 -0.000 3/20250 870.0 1.129 1.129 1.129 0.000 -0.000 -0.000 3/20250 880.0 1.116 1.116 1.116 0.000 -0.000 -0.000 3/20250 890.0 1.103 1.103 1.103 0.000 -0.000 -0.000 3/20250 900.0 1.091 1.091 1.091 0.000 -0.000 -0.000 3/20250 910.0 1.079 1.079 1.079 0.000 -0.000 -0.000 3/20250 920.0 1.067 1.067 1.067 0.000 -0.000 -0.000 3/20250 930.0 1.056 1.056 1.056 0.000 -0.000 -0.000 3/20250 940.0 1.045 1.045 1.045 0.000 -0.000 -0.000 3/20250 950.0 1.034 1.034 1.034 0.000 -0.000 -0.000 3/20250 960.0 1.023 1.023 1.023 0.000 -0.000 -0.000 3/20250 970.0 1.012 1.012 1.012 0.000 -0.000 -0.000 3/20250 980.0 1.002 1.002 1.002 0.000 -0.000 -0.000 3/20250 990.0 0.992 0.992 0.992 0.000 -0.000 -0.000 3/20250 1000.0 0.982 0.982 0.982 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 2026-01-07 23:56:42]------------------------- _ ___ _ __ __| | / _ \ '_ \ / _` | | __/ | | | (_| | \___|_| |_|\__,_|