----------------------------- ------- calculate fc2 ------- ----------------------------- _ _ __ | |__ ___ _ __ ___ _ __ _ _ | '_ \| '_ \ / _ \| '_ \ / _ \ | '_ \| | | | | |_) | | | | (_) | | | | (_) || |_) | |_| | | .__/|_| |_|\___/|_| |_|\___(_) .__/ \__, | |_| |_| |___/ 2.47.1 -------------------------[time 2026-01-08 04:52:48]------------------------- 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: F-43m (216) Number of symmetry operations in supercell: 768 ------------------------------ primitive cell ------------------------------ Lattice vectors: a 0.000000000000000 2.934128800000000 2.934128800000000 b 2.934128800000000 0.000000000000000 2.934128800000000 c 2.934128800000000 2.934128800000000 0.000000000000000 Atomic positions (fractional): *1 P 0.50000000000000 0.50000000000000 0.50000000000000 30.974 *2 In 0.25000000000000 0.25000000000000 0.25000000000000 114.818 -------------------------------- unit cell --------------------------------- Lattice vectors: a 5.868257600000000 0.000000000000000 0.000000000000000 b 0.000000000000000 5.868257600000000 0.000000000000000 c 0.000000000000000 0.000000000000000 5.868257600000000 Atomic positions (fractional): *1 P 0.50000000000000 0.00000000000000 0.00000000000000 30.974 > 1 2 P 0.50000000000000 0.50000000000000 0.50000000000000 30.974 > 1 3 P 0.00000000000000 0.00000000000000 0.50000000000000 30.974 > 1 4 P 0.00000000000000 0.50000000000000 0.00000000000000 30.974 > 1 *5 In 0.25000000000000 0.75000000000000 0.75000000000000 114.818 > 2 6 In 0.25000000000000 0.25000000000000 0.25000000000000 114.818 > 2 7 In 0.75000000000000 0.75000000000000 0.25000000000000 114.818 > 2 8 In 0.75000000000000 0.25000000000000 0.75000000000000 114.818 > 2 -------------------------------- super cell -------------------------------- Lattice vectors: a 11.736515199999999 0.000000000000000 0.000000000000000 b 0.000000000000000 11.736515199999999 0.000000000000000 c 0.000000000000000 0.000000000000000 11.736515199999999 Atomic positions (fractional): *1 P 0.25000000000000 0.00000000000000 0.00000000000000 30.974 > 1 2 P 0.75000000000000 0.00000000000000 0.00000000000000 30.974 > 1 3 P 0.25000000000000 0.50000000000000 0.00000000000000 30.974 > 1 4 P 0.75000000000000 0.50000000000000 0.00000000000000 30.974 > 1 5 P 0.25000000000000 0.00000000000000 0.50000000000000 30.974 > 1 6 P 0.75000000000000 0.00000000000000 0.50000000000000 30.974 > 1 7 P 0.25000000000000 0.50000000000000 0.50000000000000 30.974 > 1 8 P 0.75000000000000 0.50000000000000 0.50000000000000 30.974 > 1 9 P 0.25000000000000 0.25000000000000 0.25000000000000 30.974 > 1 10 P 0.75000000000000 0.25000000000000 0.25000000000000 30.974 > 1 11 P 0.25000000000000 0.75000000000000 0.25000000000000 30.974 > 1 12 P 0.75000000000000 0.75000000000000 0.25000000000000 30.974 > 1 13 P 0.25000000000000 0.25000000000000 0.75000000000000 30.974 > 1 14 P 0.75000000000000 0.25000000000000 0.75000000000000 30.974 > 1 15 P 0.25000000000000 0.75000000000000 0.75000000000000 30.974 > 1 16 P 0.75000000000000 0.75000000000000 0.75000000000000 30.974 > 1 17 P 0.00000000000000 0.00000000000000 0.25000000000000 30.974 > 1 18 P 0.50000000000000 0.00000000000000 0.25000000000000 30.974 > 1 19 P 0.00000000000000 0.50000000000000 0.25000000000000 30.974 > 1 20 P 0.50000000000000 0.50000000000000 0.25000000000000 30.974 > 1 21 P 0.00000000000000 0.00000000000000 0.75000000000000 30.974 > 1 22 P 0.50000000000000 0.00000000000000 0.75000000000000 30.974 > 1 23 P 0.00000000000000 0.50000000000000 0.75000000000000 30.974 > 1 24 P 0.50000000000000 0.50000000000000 0.75000000000000 30.974 > 1 25 P 0.00000000000000 0.25000000000000 0.00000000000000 30.974 > 1 26 P 0.50000000000000 0.25000000000000 0.00000000000000 30.974 > 1 27 P 0.00000000000000 0.75000000000000 0.00000000000000 30.974 > 1 28 P 0.50000000000000 0.75000000000000 0.00000000000000 30.974 > 1 29 P 0.00000000000000 0.25000000000000 0.50000000000000 30.974 > 1 30 P 0.50000000000000 0.25000000000000 0.50000000000000 30.974 > 1 31 P 0.00000000000000 0.75000000000000 0.50000000000000 30.974 > 1 32 P 0.50000000000000 0.75000000000000 0.50000000000000 30.974 > 1 *33 In 0.12500000000000 0.37500000000000 0.37500000000000 114.818 > 2 34 In 0.62500000000000 0.37500000000000 0.37500000000000 114.818 > 2 35 In 0.12500000000000 0.87500000000000 0.37500000000000 114.818 > 2 36 In 0.62500000000000 0.87500000000000 0.37500000000000 114.818 > 2 37 In 0.12500000000000 0.37500000000000 0.87500000000000 114.818 > 2 38 In 0.62500000000000 0.37500000000000 0.87500000000000 114.818 > 2 39 In 0.12500000000000 0.87500000000000 0.87500000000000 114.818 > 2 40 In 0.62500000000000 0.87500000000000 0.87500000000000 114.818 > 2 41 In 0.12500000000000 0.12500000000000 0.12500000000000 114.818 > 2 42 In 0.62500000000000 0.12500000000000 0.12500000000000 114.818 > 2 43 In 0.12500000000000 0.62500000000000 0.12500000000000 114.818 > 2 44 In 0.62500000000000 0.62500000000000 0.12500000000000 114.818 > 2 45 In 0.12500000000000 0.12500000000000 0.62500000000000 114.818 > 2 46 In 0.62500000000000 0.12500000000000 0.62500000000000 114.818 > 2 47 In 0.12500000000000 0.62500000000000 0.62500000000000 114.818 > 2 48 In 0.62500000000000 0.62500000000000 0.62500000000000 114.818 > 2 49 In 0.37500000000000 0.37500000000000 0.12500000000000 114.818 > 2 50 In 0.87500000000000 0.37500000000000 0.12500000000000 114.818 > 2 51 In 0.37500000000000 0.87500000000000 0.12500000000000 114.818 > 2 52 In 0.87500000000000 0.87500000000000 0.12500000000000 114.818 > 2 53 In 0.37500000000000 0.37500000000000 0.62500000000000 114.818 > 2 54 In 0.87500000000000 0.37500000000000 0.62500000000000 114.818 > 2 55 In 0.37500000000000 0.87500000000000 0.62500000000000 114.818 > 2 56 In 0.87500000000000 0.87500000000000 0.62500000000000 114.818 > 2 57 In 0.37500000000000 0.12500000000000 0.37500000000000 114.818 > 2 58 In 0.87500000000000 0.12500000000000 0.37500000000000 114.818 > 2 59 In 0.37500000000000 0.62500000000000 0.37500000000000 114.818 > 2 60 In 0.87500000000000 0.62500000000000 0.37500000000000 114.818 > 2 61 In 0.37500000000000 0.12500000000000 0.87500000000000 114.818 > 2 62 In 0.87500000000000 0.12500000000000 0.87500000000000 114.818 > 2 63 In 0.37500000000000 0.62500000000000 0.87500000000000 114.818 > 2 64 In 0.87500000000000 0.62500000000000 0.87500000000000 114.818 > 2 ---------------------------------------------------------------------------- NAC parameters were read from "phonopy_mlp_eval_fc2_dataset.yaml.xz". --------------------------- Dielectric constant ---------------------------- 14.5233051 0.0000000 0.0000000 0.0000000 14.5233051 0.0000000 0.0000000 0.0000000 14.5233051 -------------------------- Born effective charges -------------------------- 1 P -2.5545234 0.0000000 0.0000000 0.0000000 -2.5545234 0.0000000 0.0000000 0.0000000 -2.5545234 2 In 2.5545234 0.0000000 0.0000000 0.0000000 2.5545234 0.0000000 0.0000000 0.0000000 2.5545234 ---------------------------------------------------------------------------- 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: 42 Number of blocks in projector: 42 Finding block diagonal structure in projector. Using scipy connected_components. Number of blocks in projector (Sum rule): 2 --- Eigsh_solver_block: 1 / 2 --- Block_size: 26 Use standard eigh solver. --- Eigsh_solver_block: 2 / 2 --- Block_size: 16 Use standard eigh solver. Tree of FC basis block matrices: - (42, 40), data: False |-- (16, 16), data: True |-- (26, 24), data: True ----- Solver_atoms: 1 -- 64 / 64 Time (Solver_compr_matrix_reshape): 0.003 Solver_block: 80 / 80 - Time: 0.010 Solver: Calculate X.T @ X and X.T @ y (disp @ compr @ eigvecs).T @ (disp @ compr @ eigvecs): 0.013 --------------------------------- Symfc end -------------------------------- Max drift of force constants: 0.00000000 (xx) 0.00000000 (xx) 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: 42 Number of blocks in projector: 42 Finding block diagonal structure in projector. Using scipy connected_components. Number of blocks in projector (Sum rule): 2 --- Eigsh_solver_block: 1 / 2 --- Block_size: 26 Use standard eigh solver. --- Eigsh_solver_block: 2 / 2 --- Block_size: 16 Use standard eigh solver. Tree of FC basis block matrices: - (42, 40), data: False |-- (16, 16), data: True |-- (26, 24), data: True Max drift after symmetrization by symfc projector: 0.00000000 (xx) 0.00000000 (xx) Force constants are written into "force_constants.hdf5". ---------------------------------------------------------------------------- One of the following run modes may be specified for phonon calculations. - Mesh sampling (MESH, --mesh) - Q-points (QPOINTS, --qpoints) - Band structure (BAND, --band) - Animation (ANIME, --anime) - Modulation (MODULATION, --modulation) - Characters of Irreps (IRREPS, --irreps) - Create displacements (CREATE_DISPLACEMENTS, -d) ---------------------------------------------------------------------------- Summary of calculation was written in "phonopy.yaml". -------------------------[time 2026-01-08 04:52:51]------------------------- _ ___ _ __ __| | / _ \ '_ \ / _` | | __/ | | | (_| | \___|_| |_|\__,_| ---------------------------- ------ calculate fc3 ------- ---------------------------- _ _____ _ __ | |__ ___ _ __ ___|___ / _ __ _ _ | '_ \| '_ \ / _ \| '_ \ / _ \ |_ \| '_ \| | | | | |_) | | | | (_) | | | | (_) |__) | |_) | |_| | | .__/|_| |_|\___/|_| |_|\___/____/| .__/ \__, | |_| |_| |___/ 3.23.0 -------------------------[time 2026-01-08 04:52:51]------------------------- 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: F-43m (216) ------------------------------ primitive cell ------------------------------ Lattice vectors: a 0.000000000000000 2.934128800000000 2.934128800000000 b 2.934128800000000 0.000000000000000 2.934128800000000 c 2.934128800000000 2.934128800000000 0.000000000000000 Atomic positions (fractional): 1 P 0.50000000000000 0.50000000000000 0.50000000000000 30.974 2 In 0.25000000000000 0.25000000000000 0.25000000000000 114.818 -------------------------------- supercell --------------------------------- Lattice vectors: a 11.736515199999999 0.000000000000000 0.000000000000000 b 0.000000000000000 11.736515199999999 0.000000000000000 c 0.000000000000000 0.000000000000000 11.736515199999999 Atomic positions (fractional): 1 P 0.25000000000000 0.00000000000000 0.00000000000000 30.974 > 1 2 P 0.75000000000000 0.00000000000000 0.00000000000000 30.974 > 1 3 P 0.25000000000000 0.50000000000000 0.00000000000000 30.974 > 1 4 P 0.75000000000000 0.50000000000000 0.00000000000000 30.974 > 1 5 P 0.25000000000000 0.00000000000000 0.50000000000000 30.974 > 1 6 P 0.75000000000000 0.00000000000000 0.50000000000000 30.974 > 1 7 P 0.25000000000000 0.50000000000000 0.50000000000000 30.974 > 1 8 P 0.75000000000000 0.50000000000000 0.50000000000000 30.974 > 1 9 P 0.25000000000000 0.25000000000000 0.25000000000000 30.974 > 1 10 P 0.75000000000000 0.25000000000000 0.25000000000000 30.974 > 1 11 P 0.25000000000000 0.75000000000000 0.25000000000000 30.974 > 1 12 P 0.75000000000000 0.75000000000000 0.25000000000000 30.974 > 1 13 P 0.25000000000000 0.25000000000000 0.75000000000000 30.974 > 1 14 P 0.75000000000000 0.25000000000000 0.75000000000000 30.974 > 1 15 P 0.25000000000000 0.75000000000000 0.75000000000000 30.974 > 1 16 P 0.75000000000000 0.75000000000000 0.75000000000000 30.974 > 1 17 P 0.00000000000000 0.00000000000000 0.25000000000000 30.974 > 1 18 P 0.50000000000000 0.00000000000000 0.25000000000000 30.974 > 1 19 P 0.00000000000000 0.50000000000000 0.25000000000000 30.974 > 1 20 P 0.50000000000000 0.50000000000000 0.25000000000000 30.974 > 1 21 P 0.00000000000000 0.00000000000000 0.75000000000000 30.974 > 1 22 P 0.50000000000000 0.00000000000000 0.75000000000000 30.974 > 1 23 P 0.00000000000000 0.50000000000000 0.75000000000000 30.974 > 1 24 P 0.50000000000000 0.50000000000000 0.75000000000000 30.974 > 1 25 P 0.00000000000000 0.25000000000000 0.00000000000000 30.974 > 1 26 P 0.50000000000000 0.25000000000000 0.00000000000000 30.974 > 1 27 P 0.00000000000000 0.75000000000000 0.00000000000000 30.974 > 1 28 P 0.50000000000000 0.75000000000000 0.00000000000000 30.974 > 1 29 P 0.00000000000000 0.25000000000000 0.50000000000000 30.974 > 1 30 P 0.50000000000000 0.25000000000000 0.50000000000000 30.974 > 1 31 P 0.00000000000000 0.75000000000000 0.50000000000000 30.974 > 1 32 P 0.50000000000000 0.75000000000000 0.50000000000000 30.974 > 1 33 In 0.12500000000000 0.37500000000000 0.37500000000000 114.818 > 33 34 In 0.62500000000000 0.37500000000000 0.37500000000000 114.818 > 33 35 In 0.12500000000000 0.87500000000000 0.37500000000000 114.818 > 33 36 In 0.62500000000000 0.87500000000000 0.37500000000000 114.818 > 33 37 In 0.12500000000000 0.37500000000000 0.87500000000000 114.818 > 33 38 In 0.62500000000000 0.37500000000000 0.87500000000000 114.818 > 33 39 In 0.12500000000000 0.87500000000000 0.87500000000000 114.818 > 33 40 In 0.62500000000000 0.87500000000000 0.87500000000000 114.818 > 33 41 In 0.12500000000000 0.12500000000000 0.12500000000000 114.818 > 33 42 In 0.62500000000000 0.12500000000000 0.12500000000000 114.818 > 33 43 In 0.12500000000000 0.62500000000000 0.12500000000000 114.818 > 33 44 In 0.62500000000000 0.62500000000000 0.12500000000000 114.818 > 33 45 In 0.12500000000000 0.12500000000000 0.62500000000000 114.818 > 33 46 In 0.62500000000000 0.12500000000000 0.62500000000000 114.818 > 33 47 In 0.12500000000000 0.62500000000000 0.62500000000000 114.818 > 33 48 In 0.62500000000000 0.62500000000000 0.62500000000000 114.818 > 33 49 In 0.37500000000000 0.37500000000000 0.12500000000000 114.818 > 33 50 In 0.87500000000000 0.37500000000000 0.12500000000000 114.818 > 33 51 In 0.37500000000000 0.87500000000000 0.12500000000000 114.818 > 33 52 In 0.87500000000000 0.87500000000000 0.12500000000000 114.818 > 33 53 In 0.37500000000000 0.37500000000000 0.62500000000000 114.818 > 33 54 In 0.87500000000000 0.37500000000000 0.62500000000000 114.818 > 33 55 In 0.37500000000000 0.87500000000000 0.62500000000000 114.818 > 33 56 In 0.87500000000000 0.87500000000000 0.62500000000000 114.818 > 33 57 In 0.37500000000000 0.12500000000000 0.37500000000000 114.818 > 33 58 In 0.87500000000000 0.12500000000000 0.37500000000000 114.818 > 33 59 In 0.37500000000000 0.62500000000000 0.37500000000000 114.818 > 33 60 In 0.87500000000000 0.62500000000000 0.37500000000000 114.818 > 33 61 In 0.37500000000000 0.12500000000000 0.87500000000000 114.818 > 33 62 In 0.87500000000000 0.12500000000000 0.87500000000000 114.818 > 33 63 In 0.37500000000000 0.62500000000000 0.87500000000000 114.818 > 33 64 In 0.87500000000000 0.62500000000000 0.87500000000000 114.818 > 33 ---------------------------------------------------------------------------- NAC parameters were read from "phono3py_mlp_eval_fc3_disp.yaml.xz". --------------------------- Dielectric constant ---------------------------- 14.5233051 0.0000000 0.0000000 0.0000000 14.5233051 0.0000000 0.0000000 0.0000000 14.5233051 -------------------------- Born effective charges -------------------------- 1 P -2.5545234 0.0000000 0.0000000 0.0000000 -2.5545234 0.0000000 0.0000000 0.0000000 -2.5545234 2 In 2.5545234 0.0000000 0.0000000 0.0000000 2.5545234 0.0000000 0.0000000 0.0000000 2.5545234 ---------------------------------------------------------------------------- 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: 0.00000010 (xzy) 0.00000010 (xzy) 0.00000010 (xyz) fc3 was written into "fc3.hdf5". Max drift of fc2: 0.00000000 (yy) 0.00000000 (yy) fc2 was written into "fc2.hdf5". --------------------------- Calculation settings --------------------------- Non-analytical term correction (NAC): True NAC unit conversion factor: 14.39965 BZ integration: Tetrahedron-method Temperatures: 0.0 300.0 Cutoff frequency: 0.01 Frequency conversion factor to THz: 15.63330 ----------- None of ph-ph interaction calculation was performed. ----------- Summary of calculation was written in "phono3py.yaml". -------------------------[time 2026-01-08 04:52:52]------------------------- _ ___ _ __ __| | / _ \ '_ \ / _` | | __/ | | | (_| | \___|_| |_|\__,_| ---------------------------- ------ calculate LTC ------- ---------------------------- _ _____ _ __ | |__ ___ _ __ ___|___ / _ __ _ _ | '_ \| '_ \ / _ \| '_ \ / _ \ |_ \| '_ \| | | | | |_) | | | | (_) | | | | (_) |__) | |_) | |_| | | .__/|_| |_|\___/|_| |_|\___/____/| .__/ \__, | |_| |_| |___/ 3.23.0 -------------------------[time 2026-01-08 04:52:53]------------------------- 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: F-43m (216) ------------------------------ primitive cell ------------------------------ Lattice vectors: a 0.000000000000000 2.934128800000000 2.934128800000000 b 2.934128800000000 0.000000000000000 2.934128800000000 c 2.934128800000000 2.934128800000000 0.000000000000000 Atomic positions (fractional): 1 P 0.50000000000000 0.50000000000000 0.50000000000000 30.974 2 In 0.25000000000000 0.25000000000000 0.25000000000000 114.818 -------------------------------- supercell --------------------------------- Lattice vectors: a 11.736515199999999 0.000000000000000 0.000000000000000 b 0.000000000000000 11.736515199999999 0.000000000000000 c 0.000000000000000 0.000000000000000 11.736515199999999 Atomic positions (fractional): 1 P 0.25000000000000 0.00000000000000 0.00000000000000 30.974 > 1 2 P 0.75000000000000 0.00000000000000 0.00000000000000 30.974 > 1 3 P 0.25000000000000 0.50000000000000 0.00000000000000 30.974 > 1 4 P 0.75000000000000 0.50000000000000 0.00000000000000 30.974 > 1 5 P 0.25000000000000 0.00000000000000 0.50000000000000 30.974 > 1 6 P 0.75000000000000 0.00000000000000 0.50000000000000 30.974 > 1 7 P 0.25000000000000 0.50000000000000 0.50000000000000 30.974 > 1 8 P 0.75000000000000 0.50000000000000 0.50000000000000 30.974 > 1 9 P 0.25000000000000 0.25000000000000 0.25000000000000 30.974 > 1 10 P 0.75000000000000 0.25000000000000 0.25000000000000 30.974 > 1 11 P 0.25000000000000 0.75000000000000 0.25000000000000 30.974 > 1 12 P 0.75000000000000 0.75000000000000 0.25000000000000 30.974 > 1 13 P 0.25000000000000 0.25000000000000 0.75000000000000 30.974 > 1 14 P 0.75000000000000 0.25000000000000 0.75000000000000 30.974 > 1 15 P 0.25000000000000 0.75000000000000 0.75000000000000 30.974 > 1 16 P 0.75000000000000 0.75000000000000 0.75000000000000 30.974 > 1 17 P 0.00000000000000 0.00000000000000 0.25000000000000 30.974 > 1 18 P 0.50000000000000 0.00000000000000 0.25000000000000 30.974 > 1 19 P 0.00000000000000 0.50000000000000 0.25000000000000 30.974 > 1 20 P 0.50000000000000 0.50000000000000 0.25000000000000 30.974 > 1 21 P 0.00000000000000 0.00000000000000 0.75000000000000 30.974 > 1 22 P 0.50000000000000 0.00000000000000 0.75000000000000 30.974 > 1 23 P 0.00000000000000 0.50000000000000 0.75000000000000 30.974 > 1 24 P 0.50000000000000 0.50000000000000 0.75000000000000 30.974 > 1 25 P 0.00000000000000 0.25000000000000 0.00000000000000 30.974 > 1 26 P 0.50000000000000 0.25000000000000 0.00000000000000 30.974 > 1 27 P 0.00000000000000 0.75000000000000 0.00000000000000 30.974 > 1 28 P 0.50000000000000 0.75000000000000 0.00000000000000 30.974 > 1 29 P 0.00000000000000 0.25000000000000 0.50000000000000 30.974 > 1 30 P 0.50000000000000 0.25000000000000 0.50000000000000 30.974 > 1 31 P 0.00000000000000 0.75000000000000 0.50000000000000 30.974 > 1 32 P 0.50000000000000 0.75000000000000 0.50000000000000 30.974 > 1 33 In 0.12500000000000 0.37500000000000 0.37500000000000 114.818 > 33 34 In 0.62500000000000 0.37500000000000 0.37500000000000 114.818 > 33 35 In 0.12500000000000 0.87500000000000 0.37500000000000 114.818 > 33 36 In 0.62500000000000 0.87500000000000 0.37500000000000 114.818 > 33 37 In 0.12500000000000 0.37500000000000 0.87500000000000 114.818 > 33 38 In 0.62500000000000 0.37500000000000 0.87500000000000 114.818 > 33 39 In 0.12500000000000 0.87500000000000 0.87500000000000 114.818 > 33 40 In 0.62500000000000 0.87500000000000 0.87500000000000 114.818 > 33 41 In 0.12500000000000 0.12500000000000 0.12500000000000 114.818 > 33 42 In 0.62500000000000 0.12500000000000 0.12500000000000 114.818 > 33 43 In 0.12500000000000 0.62500000000000 0.12500000000000 114.818 > 33 44 In 0.62500000000000 0.62500000000000 0.12500000000000 114.818 > 33 45 In 0.12500000000000 0.12500000000000 0.62500000000000 114.818 > 33 46 In 0.62500000000000 0.12500000000000 0.62500000000000 114.818 > 33 47 In 0.12500000000000 0.62500000000000 0.62500000000000 114.818 > 33 48 In 0.62500000000000 0.62500000000000 0.62500000000000 114.818 > 33 49 In 0.37500000000000 0.37500000000000 0.12500000000000 114.818 > 33 50 In 0.87500000000000 0.37500000000000 0.12500000000000 114.818 > 33 51 In 0.37500000000000 0.87500000000000 0.12500000000000 114.818 > 33 52 In 0.87500000000000 0.87500000000000 0.12500000000000 114.818 > 33 53 In 0.37500000000000 0.37500000000000 0.62500000000000 114.818 > 33 54 In 0.87500000000000 0.37500000000000 0.62500000000000 114.818 > 33 55 In 0.37500000000000 0.87500000000000 0.62500000000000 114.818 > 33 56 In 0.87500000000000 0.87500000000000 0.62500000000000 114.818 > 33 57 In 0.37500000000000 0.12500000000000 0.37500000000000 114.818 > 33 58 In 0.87500000000000 0.12500000000000 0.37500000000000 114.818 > 33 59 In 0.37500000000000 0.62500000000000 0.37500000000000 114.818 > 33 60 In 0.87500000000000 0.62500000000000 0.37500000000000 114.818 > 33 61 In 0.37500000000000 0.12500000000000 0.87500000000000 114.818 > 33 62 In 0.87500000000000 0.12500000000000 0.87500000000000 114.818 > 33 63 In 0.37500000000000 0.62500000000000 0.87500000000000 114.818 > 33 64 In 0.87500000000000 0.62500000000000 0.87500000000000 114.818 > 33 ---------------------------------------------------------------------------- NAC parameters were read from "phono3py.yaml". --------------------------- Dielectric constant ---------------------------- 14.5233051 0.0000000 0.0000000 0.0000000 14.5233051 0.0000000 0.0000000 0.0000000 14.5233051 -------------------------- Born effective charges -------------------------- 1 P -2.5545234 0.0000000 0.0000000 0.0000000 -2.5545234 0.0000000 0.0000000 0.0000000 -2.5545234 2 In 2.5545234 0.0000000 0.0000000 0.0000000 2.5545234 0.0000000 0.0000000 0.0000000 2.5545234 ---------------------------------------------------------------------------- fc3 was read from "fc3.hdf5". fc2 was read from "fc2.hdf5". ----------------------------- Force constants ------------------------------ Max drift of fc3: 0.00000010 (xzy) 0.00000010 (xzy) 0.00000010 (xyz) Max drift of fc2: 0.00000000 (xx) 0.00000000 (xx) --------------------------- Calculation settings --------------------------- Non-analytical term correction (NAC): True NAC unit conversion factor: 14.39965 BZ integration: Tetrahedron-method Temperature: 0.0 10.0 20.0 30.0 40.0 ... 1000.0 Cutoff frequency: 0.01 Frequency conversion factor to THz: 15.63330 Length for sampling mesh generation: 50.00 Generating grid system ... [ 15 15 15 ] fc3-r2q-transformation over three atoms: True --------------------------- Phonon calculations ---------------------------- Use NAC by Gonze et al. (no real space sum in current implementation) PRB 50, 13035(R) (1994), PRB 55, 10355 (1997) G-cutoff distance: 1.12, Number of G-points: 307, Lambda: 0.45 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 1.25e-05 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 8.921 ( 0.000 0.000 0.000) 0.000 8.921 ( 0.000 0.000 -0.000) 0.000 8.921 ( -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 1.25e-05 Number of triplets: 344 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.479 ( -13.432 13.432 13.432) 23.265 0.479 ( -13.432 13.432 13.432) 23.265 0.975 ( -28.120 28.120 28.120) 48.705 8.940 ( -1.100 1.100 1.100) 1.905 8.940 ( -1.100 1.100 1.100) 1.905 9.793 ( -0.587 0.587 0.587) 1.016 ======================= 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 1.25e-05 Number of triplets: 344 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.897 ( -10.931 10.931 10.931) 18.933 0.897 ( -10.931 10.931 10.931) 18.933 1.903 ( -26.174 26.174 26.174) 45.335 8.990 ( -1.734 1.734 1.734) 3.003 8.990 ( -1.734 1.734 1.734) 3.003 9.819 ( -0.889 0.889 0.889) 1.541 ======================= 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 1.25e-05 Number of triplets: 344 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.213 ( -7.539 7.539 7.539) 13.059 1.213 ( -7.539 7.539 7.539) 13.059 2.750 ( -23.450 23.450 23.450) 40.617 9.051 ( -1.708 1.708 1.708) 2.959 9.051 ( -1.708 1.708 1.708) 2.959 9.848 ( -0.694 0.694 0.694) 1.202 ======================= 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 1.25e-05 Number of triplets: 344 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.412 ( -4.163 4.163 4.163) 7.210 1.412 ( -4.163 4.163 4.163) 7.210 3.495 ( -20.194 20.194 20.194) 34.978 9.101 ( -1.181 1.181 1.181) 2.046 9.101 ( -1.181 1.181 1.181) 2.046 9.861 ( -0.006 0.006 0.006) 0.010 ======================= 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 1.25e-05 Number of triplets: 344 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.507 ( -1.596 1.596 1.596) 2.765 1.507 ( -1.596 1.596 1.596) 2.765 4.118 ( -16.153 16.153 16.153) 27.978 9.130 ( -0.528 0.528 0.528) 0.914 9.130 ( -0.528 0.528 0.528) 0.914 9.847 ( 0.808 -0.808 -0.808) 1.399 ======================= 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 1.25e-05 Number of triplets: 344 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.534 ( -0.237 0.237 0.237) 0.411 1.534 ( -0.237 0.237 0.237) 0.411 4.581 ( -10.763 10.763 10.763) 18.642 9.139 ( -0.092 0.092 0.092) 0.159 9.139 ( -0.092 0.092 0.092) 0.159 9.812 ( 1.119 -1.119 -1.119) 1.938 ======================= 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 1.25e-05 Number of triplets: 344 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.535 ( 0.061 -0.061 -0.061) 0.106 1.535 ( 0.061 -0.061 -0.061) 0.106 4.833 ( -3.829 3.829 3.829) 6.631 9.140 ( 0.019 -0.019 -0.019) 0.034 9.140 ( 0.019 -0.019 -0.019) 0.034 9.781 ( 0.532 -0.532 -0.532) 0.921 ======================= 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 1.25e-05 Number of triplets: 288 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.610 ( -0.000 0.000 25.619) 25.619 0.610 ( -0.000 0.000 25.619) 25.619 1.030 ( -0.000 0.000 44.705) 44.705 8.944 ( -0.000 0.000 2.057) 2.057 8.944 ( -0.000 0.000 2.057) 2.057 9.805 ( -0.000 0.000 1.820) 1.820 ======================= 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 1.25e-05 Number of triplets: 904 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.940 ( -4.259 4.259 20.975) 21.823 0.951 ( -3.792 3.792 23.232) 23.842 1.731 ( -16.765 16.765 36.429) 43.465 8.985 ( -1.008 1.008 2.873) 3.207 8.987 ( -1.048 1.048 2.894) 3.251 9.825 ( 0.086 -0.086 1.991) 1.995 ======================= 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 1.25e-05 Number of triplets: 904 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.242 ( -3.736 3.736 15.259) 16.148 1.271 ( -2.102 2.102 20.445) 20.660 2.527 ( -20.169 20.169 28.224) 40.127 9.046 ( -0.939 0.939 3.082) 3.356 9.049 ( -1.355 1.355 3.275) 3.794 9.846 ( -0.221 0.221 1.352) 1.388 ======================= 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 1.25e-05 Number of triplets: 904 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.448 ( -1.680 1.680 10.278) 10.549 1.500 ( 0.903 -0.903 17.350) 17.397 3.268 ( -19.750 19.750 21.906) 35.496 9.092 ( -0.379 0.379 2.117) 2.184 9.113 ( -0.904 0.904 3.205) 3.450 9.863 ( -0.140 0.140 0.751) 0.776 ======================= 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 1.25e-05 Number of triplets: 904 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.557 ( 0.433 -0.433 6.723) 6.751 1.627 ( 3.763 -3.763 14.697) 15.631 3.911 ( -17.522 17.522 16.243) 29.629 9.110 ( -0.101 0.101 0.304) 0.336 9.157 ( 0.029 -0.029 2.730) 2.730 9.867 ( 0.637 -0.637 0.869) 1.251 ======================= 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 1.25e-05 Number of triplets: 904 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.593 ( 1.866 -1.866 4.846) 5.518 1.675 ( 5.556 -5.556 12.971) 15.165 4.419 ( -13.542 13.542 10.212) 21.704 9.108 ( -0.411 0.411 -1.427) 1.541 9.173 ( 0.889 -0.889 1.999) 2.361 9.855 ( 1.709 -1.709 1.919) 3.086 ======================= 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 1.25e-05 Number of triplets: 904 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.594 ( 2.431 -2.431 4.259) 5.473 1.683 ( 6.089 -6.089 12.362) 15.066 4.740 ( -7.624 7.624 3.180) 11.241 9.103 ( -1.107 1.107 -2.190) 2.692 9.166 ( 1.232 -1.232 1.167) 2.098 9.839 ( 2.328 -2.328 3.582) 4.865 ======================= 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 1.25e-05 Number of triplets: 904 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.586 ( 2.388 -2.388 4.082) 5.298 1.688 ( 5.924 -5.924 12.679) 15.196 4.824 ( -0.321 0.321 -4.497) 4.520 9.113 ( -1.633 1.633 -1.656) 2.842 9.148 ( 0.996 -0.996 0.351) 1.452 9.835 ( 2.160 -2.160 4.887) 5.763 ======================= 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 1.25e-05 Number of triplets: 904 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.576 ( 2.334 -2.334 3.400) 4.739 1.701 ( 6.055 -6.055 13.354) 15.864 4.655 ( 6.955 -6.955 -11.497) 15.130 9.131 ( 0.512 -0.512 -0.374) 0.815 9.137 ( -1.335 1.335 -0.285) 1.910 9.849 ( 1.543 -1.543 4.733) 5.212 ======================= 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 1.25e-05 Number of triplets: 904 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.548 ( 2.970 -2.970 1.704) 4.532 1.706 ( 7.347 -7.347 13.672) 17.172 4.263 ( 13.038 -13.038 -16.649) 24.843 9.115 ( 0.259 -0.259 -0.933) 1.002 9.158 ( -0.014 0.014 1.012) 1.012 9.866 ( 0.975 -0.975 2.980) 3.284 ======================= 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 1.25e-05 Number of triplets: 904 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.468 ( 4.750 -4.750 -0.873) 6.773 1.664 ( 10.087 -10.087 13.124) 19.384 3.702 ( 17.843 -17.843 -19.647) 31.980 9.095 ( 0.517 -0.517 -1.235) 1.435 9.154 ( 1.792 -1.792 1.482) 2.936 9.869 ( 0.659 -0.659 0.732) 1.185 ======================= 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 1.25e-05 Number of triplets: 904 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.303 ( 7.650 -7.650 -3.473) 11.362 1.534 ( 13.873 -13.873 11.603) 22.794 3.019 ( 22.013 -22.013 -20.370) 37.204 9.062 ( 1.171 -1.171 -1.195) 2.042 9.110 ( 3.141 -3.141 0.943) 4.541 9.854 ( 0.606 -0.606 -0.611) 1.053 ======================= 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 1.25e-05 Number of triplets: 904 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.042 ( 11.181 -11.181 -4.370) 16.406 1.293 ( 17.601 -17.601 8.778) 26.394 2.253 ( 26.276 -26.276 -17.006) 40.866 9.016 ( 1.772 -1.772 -0.775) 2.623 9.040 ( 3.329 -3.329 0.056) 4.708 9.831 ( 0.757 -0.757 -0.594) 1.224 ======================= 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 1.25e-05 Number of triplets: 512 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.718 ( 14.295 -14.295 -0.000) 20.216 0.926 ( 19.620 -19.620 -0.000) 27.746 1.486 ( 30.609 -30.609 -0.000) 43.287 8.969 ( 1.826 -1.826 -0.000) 2.583 8.972 ( 2.384 -2.384 -0.000) 3.372 9.809 ( 0.883 -0.883 -0.000) 1.249 ======================= 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 1.25e-05 Number of triplets: 288 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.141 ( -0.000 0.000 20.707) 20.707 1.141 ( -0.000 0.000 20.707) 20.707 2.019 ( -0.000 0.000 42.105) 42.105 9.011 ( -0.000 0.000 3.747) 3.747 9.011 ( -0.000 0.000 3.747) 3.747 9.855 ( -0.000 0.000 2.272) 2.272 ======================= 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 1.25e-05 Number of triplets: 904 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.372 ( -1.199 1.199 16.506) 16.593 1.426 ( -4.585 4.585 17.975) 19.108 2.571 ( -7.805 7.805 36.803) 38.423 9.067 ( -0.767 0.767 4.192) 4.330 9.067 ( -0.736 0.736 4.042) 4.174 9.870 ( 0.545 -0.545 1.695) 1.862 ======================= 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 1.25e-05 Number of triplets: 904 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.554 ( -0.467 0.467 11.808) 11.827 1.710 ( -2.306 2.306 16.952) 17.263 3.173 ( -12.013 12.013 28.422) 33.112 9.121 ( 0.012 -0.012 3.248) 3.248 9.134 ( -0.853 0.853 4.123) 4.296 9.875 ( 0.260 -0.260 1.085) 1.146 ======================= 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 1.25e-05 Number of triplets: 904 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.661 ( 0.910 -0.910 8.250) 8.350 1.903 ( 2.145 -2.145 16.595) 16.870 3.745 ( -13.685 13.685 20.145) 27.935 9.133 ( 1.160 -1.160 1.204) 2.035 9.192 ( -0.199 0.199 3.605) 3.616 9.888 ( -0.089 0.089 1.508) 1.513 ======================= 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 1.25e-05 Number of triplets: 904 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.708 ( 2.135 -2.135 6.402) 7.078 1.996 ( 5.828 -5.828 16.256) 18.226 4.235 ( -12.743 12.743 12.403) 21.877 9.103 ( 1.269 -1.269 -1.091) 2.100 9.221 ( 0.838 -0.838 2.803) 3.043 9.911 ( 0.397 -0.397 3.039) 3.090 ======================= 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 1.25e-05 Number of triplets: 904 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.719 ( 2.926 -2.926 5.929) 7.230 2.022 ( 7.693 -7.693 16.136) 19.462 4.585 ( -9.075 9.075 4.617) 13.639 9.064 ( 0.174 -0.174 -2.301) 2.314 9.218 ( 1.709 -1.709 1.896) 3.072 9.936 ( 1.413 -1.413 4.920) 5.310 ======================= 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 1.25e-05 Number of triplets: 904 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.714 ( 3.347 -3.347 5.907) 7.569 2.028 ( 7.894 -7.894 16.507) 19.927 4.734 ( -3.125 3.125 -3.301) 5.516 9.052 ( -1.415 1.415 -2.009) 2.836 9.191 ( 2.003 -2.003 1.022) 3.011 9.958 ( 2.315 -2.315 6.262) 7.066 ======================= 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 1.25e-05 Number of triplets: 904 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.700 ( 3.639 -3.639 5.404) 7.462 2.045 ( 7.476 -7.476 17.249) 20.231 4.648 ( 3.763 -3.763 -10.347) 11.635 9.082 ( -2.528 2.528 -0.770) 3.657 9.155 ( 1.688 -1.688 0.272) 2.403 9.970 ( 2.935 -2.935 6.195) 7.457 ======================= 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 1.25e-05 Number of triplets: 904 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.666 ( 4.177 -4.177 3.957) 7.111 2.073 ( 7.777 -7.777 17.647) 20.794 4.341 ( 10.077 -10.077 -15.109) 20.769 9.123 ( 1.108 -1.108 -0.272) 1.590 9.140 ( -2.345 2.345 0.558) 3.363 9.960 ( 3.267 -3.267 4.420) 6.394 ======================= 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 1.25e-05 Number of triplets: 904 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.592 ( 5.353 -5.353 1.792) 7.780 2.075 ( 9.555 -9.555 16.402) 21.252 3.868 ( 15.242 -15.242 -16.486) 27.137 9.098 ( 0.734 -0.734 -0.530) 1.165 9.188 ( -0.632 0.632 1.370) 1.635 9.923 ( 2.984 -2.984 1.743) 4.565 ======================= 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 1.25e-05 Number of triplets: 904 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.458 ( 7.300 -7.300 -0.105) 10.324 1.988 ( 12.517 -12.517 11.413) 21.062 3.299 ( 19.641 -19.641 -12.689) 30.538 9.076 ( 0.848 -0.848 -0.444) 1.278 9.188 ( 1.992 -1.992 1.117) 3.030 9.875 ( 1.858 -1.858 -0.066) 2.629 ======================= 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 1.25e-05 Number of triplets: 512 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.262 ( 9.635 -9.635 -0.000) 13.626 1.739 ( 15.611 -15.611 -0.000) 22.077 2.724 ( 23.662 -23.662 -0.000) 33.463 9.048 ( 1.338 -1.338 -0.000) 1.892 9.126 ( 3.724 -3.724 -0.000) 5.267 9.844 ( 0.827 -0.827 -0.000) 1.170 ======================= 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 1.25e-05 Number of triplets: 288 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.538 ( -0.000 0.000 14.122) 14.122 1.538 ( -0.000 0.000 14.122) 14.122 2.933 ( -0.000 0.000 38.227) 38.227 9.109 ( -0.000 0.000 4.691) 4.691 9.109 ( -0.000 0.000 4.691) 4.691 9.893 ( -0.000 0.000 0.780) 0.780 ======================= 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 1.25e-05 Number of triplets: 904 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.679 ( 0.040 -0.040 10.417) 10.417 1.757 ( -5.896 5.896 11.101) 13.883 3.380 ( -2.528 2.528 33.977) 34.165 9.163 ( 0.052 -0.052 4.240) 4.240 9.169 ( -0.479 0.479 4.659) 4.708 9.890 ( 0.310 -0.310 -0.160) 0.467 ======================= 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 1.25e-05 Number of triplets: 904 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.770 ( 0.672 -0.672 7.262) 7.324 2.016 ( -5.627 5.627 9.872) 12.680 3.806 ( -4.398 4.398 26.999) 27.706 9.184 ( 1.607 -1.607 2.160) 3.136 9.230 ( -0.320 0.320 4.150) 4.175 9.891 ( -0.660 0.660 0.302) 0.981 ======================= 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 1.25e-05 Number of triplets: 904 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.819 ( 1.362 -1.362 5.570) 5.894 2.214 ( -1.436 1.436 10.379) 10.576 4.186 ( -5.970 5.970 18.575) 20.403 9.140 ( 2.774 -2.774 -0.559) 3.963 9.272 ( 0.481 -0.481 3.332) 3.400 9.931 ( -1.439 1.439 2.186) 2.986 ======================= 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 1.25e-05 Number of triplets: 904 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.841 ( 1.960 -1.960 5.191) 5.885 2.319 ( 2.922 -2.922 11.556) 12.272 4.484 ( -5.713 5.713 9.653) 12.588 9.065 ( 2.104 -2.104 -2.009) 3.590 9.281 ( 1.561 -1.561 2.394) 3.257 9.996 ( -0.921 0.921 4.127) 4.328 ======================= 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 1.25e-05 Number of triplets: 904 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.849 ( 2.565 -2.565 5.257) 6.387 2.359 ( 5.322 -5.322 12.751) 14.807 4.644 ( -2.672 2.672 1.029) 3.917 9.015 ( 0.173 -0.173 -1.813) 1.830 9.257 ( 2.398 -2.398 1.488) 3.703 10.058 ( 0.345 -0.345 5.345) 5.367 ======================= 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 1.25e-05 Number of triplets: 904 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.841 ( 3.261 -3.261 4.867) 6.705 2.381 ( 5.725 -5.725 13.635) 15.857 4.618 ( 2.497 -2.497 -6.099) 7.047 9.020 ( -1.915 1.915 -0.763) 2.814 9.211 ( 2.611 -2.611 0.712) 3.761 10.095 ( 1.854 -1.854 5.341) 5.950 ======================= 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 1.25e-05 Number of triplets: 904 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.807 ( 4.077 -4.077 3.601) 6.797 2.409 ( 5.519 -5.519 13.300) 15.421 4.400 ( 8.196 -8.196 -10.002) 15.310 9.077 ( -3.162 3.162 0.169) 4.475 9.160 ( 2.179 -2.179 0.154) 3.085 10.090 ( 3.364 -3.364 3.916) 6.161 ======================= 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 1.25e-05 Number of triplets: 904 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.734 ( 5.064 -5.064 1.674) 7.355 2.412 ( 6.338 -6.338 9.617) 13.146 4.043 ( 13.170 -13.170 -8.673) 20.546 9.119 ( 1.446 -1.446 -0.100) 2.048 9.154 ( -2.954 2.954 0.493) 4.207 10.032 ( 4.370 -4.370 1.658) 6.398 ======================= 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 1.25e-05 Number of triplets: 512 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.615 ( 6.223 -6.223 -0.000) 8.800 2.302 ( 8.953 -8.953 -0.000) 12.662 3.643 ( 16.934 -16.934 -0.000) 23.948 9.092 ( 0.904 -0.904 -0.000) 1.278 9.206 ( -0.988 0.988 0.000) 1.398 9.942 ( 3.898 -3.898 -0.000) 5.512 ======================= 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 1.25e-05 Number of triplets: 288 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.783 ( -0.000 0.000 7.569) 7.569 1.783 ( -0.000 0.000 7.569) 7.569 3.748 ( -0.000 0.000 33.288) 33.288 9.217 ( -0.000 0.000 4.677) 4.677 9.217 ( -0.000 0.000 4.677) 4.677 9.880 ( 0.000 -0.000 -2.080) 2.080 ======================= 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 1.25e-05 Number of triplets: 904 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.850 ( 0.215 -0.215 4.891) 4.901 1.937 ( -6.738 6.738 4.988) 10.755 4.101 ( 0.531 -0.531 29.236) 29.246 9.252 ( 1.478 -1.478 3.328) 3.930 9.271 ( -0.213 0.213 4.215) 4.225 9.860 ( -1.054 1.054 -2.444) 2.863 ======================= 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 1.25e-05 Number of triplets: 904 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.889 ( 0.344 -0.344 3.426) 3.461 2.167 ( -8.370 8.370 3.819) 12.438 4.381 ( 1.067 -1.067 23.106) 23.155 9.212 ( 3.655 -3.655 0.214) 5.174 9.317 ( 0.126 -0.126 3.426) 3.431 9.891 ( -3.079 3.079 -0.256) 4.361 ======================= 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 1.25e-05 Number of triplets: 904 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.917 ( 0.486 -0.486 3.192) 3.266 2.376 ( -5.597 5.597 4.280) 8.998 4.576 ( 1.073 -1.073 15.303) 15.378 9.112 ( 3.822 -3.822 -1.758) 5.684 9.339 ( 1.001 -1.001 2.502) 2.875 9.981 ( -3.556 3.556 2.088) 5.445 ======================= 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 1.25e-05 Number of triplets: 904 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.939 ( 0.937 -0.937 3.365) 3.617 2.512 ( -1.503 1.503 5.650) 6.037 4.673 ( 1.635 -1.635 6.836) 7.217 9.020 ( 2.106 -2.106 -1.735) 3.446 9.327 ( 2.071 -2.071 1.598) 3.337 10.084 ( -2.515 2.515 3.325) 4.868 ======================= 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 1.25e-05 Number of triplets: 904 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.946 ( 1.817 -1.817 3.046) 3.985 2.581 ( 1.341 -1.341 6.648) 6.913 4.650 ( 3.807 -3.807 -0.208) 5.388 8.985 ( -0.303 0.303 -0.806) 0.913 9.284 ( 2.844 -2.844 0.821) 4.104 10.160 ( -0.674 0.674 3.316) 3.451 ======================= 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 1.25e-05 Number of triplets: 904 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.920 ( 2.976 -2.976 1.850) 4.597 2.607 ( 2.535 -2.535 5.505) 6.570 4.501 ( 7.264 -7.264 -3.216) 10.764 9.012 ( -2.378 2.378 -0.082) 3.364 9.222 ( 2.947 -2.947 0.258) 4.175 10.182 ( 1.525 -1.525 2.043) 2.971 ======================= 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 1.25e-05 Number of triplets: 512 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.850 ( 4.156 -4.156 -0.000) 5.877 2.575 ( 3.667 -3.667 -0.000) 5.186 4.270 ( 10.713 -10.713 -0.000) 15.151 9.081 ( -3.425 3.425 0.000) 4.844 9.162 ( 2.358 -2.358 -0.000) 3.334 10.136 ( 3.534 -3.534 -0.000) 4.998 ======================= 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 1.25e-05 Number of triplets: 288 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.893 ( -0.000 0.000 2.515) 2.515 1.893 ( -0.000 0.000 2.515) 2.515 4.436 ( -0.000 0.000 26.963) 26.963 9.315 ( -0.000 0.000 3.816) 3.816 9.315 ( -0.000 0.000 3.816) 3.816 9.800 ( 0.000 -0.000 -4.741) 4.741 ======================= 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 1.25e-05 Number of triplets: 904 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.915 ( -0.246 0.246 1.190) 1.240 1.999 ( -7.180 7.180 0.972) 10.201 4.692 ( 2.345 -2.345 22.332) 22.577 9.307 ( 3.708 -3.708 1.421) 5.434 9.355 ( -0.015 0.015 3.089) 3.089 9.790 ( -3.723 3.723 -3.312) 6.220 ======================= 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 1.25e-05 Number of triplets: 904 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.938 ( -0.667 0.667 1.080) 1.433 2.210 ( -9.894 9.894 0.489) 14.001 4.832 ( 4.486 -4.486 16.067) 17.274 9.197 ( 5.208 -5.208 -1.297) 7.479 9.382 ( 0.423 -0.423 2.207) 2.287 9.884 ( -5.729 5.729 -0.229) 8.105 ======================= 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 1.25e-05 Number of triplets: 904 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.968 ( -0.656 0.656 1.393) 1.674 2.430 ( -8.198 8.198 0.982) 11.635 4.857 ( 5.719 -5.719 8.876) 12.008 9.071 ( 4.007 -4.007 -1.528) 5.869 9.383 ( 1.307 -1.307 1.326) 2.275 10.020 ( -5.282 5.282 1.240) 7.572 ======================= 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 1.25e-05 Number of triplets: 904 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.991 ( 0.118 -0.118 1.164) 1.176 2.590 ( -4.399 4.399 1.498) 6.399 4.783 ( 6.252 -6.252 2.562) 9.205 8.992 ( 1.746 -1.746 -0.666) 2.557 9.352 ( 2.324 -2.324 0.560) 3.335 10.137 ( -3.546 3.546 1.248) 5.167 ======================= 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 1.25e-05 Number of triplets: 512 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.981 ( 1.476 -1.476 -0.000) 2.088 2.657 ( -0.631 0.631 0.000) 0.892 4.646 ( 6.672 -6.672 -0.000) 9.436 8.976 ( -0.588 0.588 0.000) 0.832 9.293 ( 2.995 -2.995 -0.000) 4.236 10.199 ( -1.079 1.079 0.000) 1.525 ======================= 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 1.25e-05 Number of triplets: 288 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.915 ( 0.000 -0.000 -0.126) 0.126 1.915 ( 0.000 -0.000 -0.126) 0.126 4.956 ( -0.000 0.000 18.313) 18.313 9.387 ( -0.000 0.000 2.434) 2.434 9.387 ( -0.000 0.000 2.434) 2.434 9.681 ( 0.000 -0.000 -5.212) 5.212 ======================= 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 1.25e-05 Number of triplets: 904 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.922 ( -0.865 0.865 -0.230) 1.245 2.001 ( -7.389 7.389 -0.452) 10.459 5.094 ( 3.393 -3.393 12.487) 13.377 9.317 ( 6.004 -6.004 -0.325) 8.497 9.409 ( 0.101 -0.101 1.607) 1.614 9.727 ( -6.634 6.634 -1.933) 9.579 ======================= 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 1.25e-05 Number of triplets: 904 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.950 ( -1.490 1.490 0.162) 2.114 2.210 ( -10.524 10.524 -0.204) 14.885 5.087 ( 6.208 -6.208 5.850) 10.549 9.169 ( 5.747 -5.747 -0.848) 8.172 9.416 ( 0.566 -0.566 0.756) 1.101 9.881 ( -7.237 7.237 -0.053) 10.235 ======================= 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 1.25e-05 Number of triplets: 512 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.983 ( -1.157 1.157 0.000) 1.637 2.439 ( -9.022 9.022 0.000) 12.759 4.960 ( 7.335 -7.335 -0.000) 10.373 9.052 ( 3.916 -3.916 -0.000) 5.538 9.398 ( 1.406 -1.406 -0.000) 1.988 10.034 ( -5.923 5.923 0.000) 8.377 ======================= 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 1.25e-05 Number of triplets: 288 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.906 ( 0.000 -0.000 -0.386) 0.386 1.906 ( 0.000 -0.000 -0.386) 0.386 5.244 ( -0.000 0.000 6.635) 6.635 9.424 ( -0.000 0.000 0.829) 0.829 9.424 ( -0.000 0.000 0.829) 0.829 9.589 ( 0.000 -0.000 -2.331) 2.331 ======================= 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 1.25e-05 Number of triplets: 512 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.917 ( -1.148 1.148 0.000) 1.623 1.993 ( -7.453 7.453 0.000) 10.540 5.239 ( 3.758 -3.758 -0.000) 5.315 9.309 ( 6.826 -6.826 -0.000) 9.653 9.427 ( 0.138 -0.138 -0.000) 0.196 9.706 ( -7.749 7.749 0.000) 10.959 ======================= 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 1.25e-05 Number of triplets: 904 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.136 ( -0.000 1.455 19.449) 19.503 1.361 ( -0.000 16.059 17.728) 23.920 2.242 ( -0.000 17.508 34.592) 38.770 9.024 ( -0.000 0.905 2.975) 3.110 9.046 ( -0.000 2.869 3.917) 4.855 9.843 ( -0.000 -0.612 1.846) 1.944 ======================= 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 1.25e-05 Number of triplets: 1688 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.367 ( -2.148 0.908 15.361) 15.537 1.675 ( 7.902 14.075 15.238) 22.198 2.873 ( -12.128 17.162 27.786) 34.838 9.068 ( -0.782 0.051 2.774) 2.883 9.124 ( 0.713 3.168 3.773) 4.978 9.857 ( -0.255 -0.208 1.421) 1.458 ======================= 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 1.25e-05 Number of triplets: 1688 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.539 ( -0.485 -0.280 11.478) 11.492 1.854 ( 12.382 9.162 13.739) 20.640 3.506 ( -16.582 16.127 20.725) 31.057 9.100 ( -0.677 -0.798 2.079) 2.328 9.176 ( 1.380 1.627 2.395) 3.207 9.879 ( 0.246 0.870 1.613) 1.849 ======================= 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 1.25e-05 Number of triplets: 1688 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.635 ( 2.149 -0.896 8.580) 8.890 1.927 ( 14.277 4.429 12.753) 19.649 4.067 ( -16.485 13.731 14.183) 25.719 9.109 ( 0.235 -0.415 0.178) 0.509 9.187 ( 0.669 -1.052 1.550) 1.989 9.904 ( 2.109 1.555 2.513) 3.631 ======================= 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 1.25e-05 Number of triplets: 1688 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.674 ( 4.325 -0.826 6.969) 8.243 1.935 ( 14.565 1.372 12.519) 19.255 4.495 ( -13.244 9.499 7.379) 17.891 9.092 ( 0.206 0.379 -2.326) 2.365 9.182 ( 0.211 -2.494 2.119) 3.279 9.920 ( 4.175 1.320 3.670) 5.713 ======================= 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 1.25e-05 Number of triplets: 1688 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.685 ( 5.608 -0.321 6.252) 8.404 1.925 ( 13.917 0.187 13.025) 19.062 4.732 ( -7.427 3.437 -0.071) 8.184 9.071 ( -1.419 0.225 -2.832) 3.175 9.177 ( 1.089 -1.187 2.059) 2.614 9.924 ( 5.122 0.493 4.739) 6.995 ======================= 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 1.25e-05 Number of triplets: 904 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.534 ( -0.000 -0.353 14.967) 14.971 1.706 ( -0.000 13.040 12.331) 17.947 3.024 ( -0.000 7.896 33.753) 34.664 9.104 ( -0.000 -0.437 4.048) 4.072 9.140 ( -0.000 2.452 4.149) 4.819 9.880 ( -0.000 -0.806 1.108) 1.370 ======================= 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 1.25e-05 Number of triplets: 1688 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.682 ( 0.805 -0.164 11.726) 11.755 1.965 ( 2.042 11.363 10.186) 15.397 3.501 ( -6.339 8.249 27.244) 29.162 9.141 ( -0.219 -1.435 3.456) 3.748 9.200 ( 0.629 1.318 2.773) 3.134 9.889 ( 0.090 0.729 1.275) 1.472 ======================= 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 1.25e-05 Number of triplets: 1688 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.774 ( 3.233 0.131 8.651) 9.237 2.138 ( 5.491 5.446 10.894) 13.361 3.960 ( -10.157 8.892 19.217) 23.485 9.139 ( 1.557 -2.019 0.637) 2.628 9.226 ( -0.162 -1.006 2.554) 2.750 9.926 ( 0.677 2.554 2.424) 3.585 ======================= 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 1.25e-05 Number of triplets: 1688 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.816 ( 5.119 0.344 7.000) 8.679 2.218 ( 8.502 0.121 12.201) 14.871 4.351 ( -10.571 7.937 10.934) 17.155 9.085 ( 1.592 -1.843 -2.098) 3.215 9.240 ( 0.220 -2.126 2.996) 3.680 9.978 ( 1.949 2.612 3.733) 4.956 ======================= 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 1.25e-05 Number of triplets: 1688 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.831 ( 6.317 0.398 6.489) 9.065 2.240 ( 9.970 -2.673 13.340) 16.867 4.606 ( -7.475 4.497 2.704) 9.133 9.032 ( -0.193 -0.853 -2.635) 2.776 9.238 ( 1.799 -1.789 2.624) 3.650 10.021 ( 2.974 1.154 4.839) 5.796 ======================= 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 1.25e-05 Number of triplets: 1688 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.830 ( 7.140 0.325 6.126) 9.414 2.247 ( 9.862 -3.432 14.254) 17.669 4.669 ( -1.644 -0.786 -4.881) 5.210 9.019 ( -2.395 0.405 -1.577) 2.896 9.220 ( 3.296 -0.484 1.660) 3.722 10.044 ( 3.418 -0.864 5.343) 6.402 ======================= 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 1.25e-05 Number of triplets: 1688 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.813 ( 7.941 0.229 5.136) 9.460 2.264 ( 8.880 -4.030 14.609) 17.565 4.517 ( 5.441 -6.216 -10.443) 13.315 9.056 ( -3.645 1.091 0.014) 3.805 9.194 ( 3.846 1.204 0.479) 4.058 10.041 ( 3.616 -2.773 4.657) 6.516 ======================= 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 1.25e-05 Number of triplets: 1688 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.767 ( 9.164 0.081 3.321) 9.747 2.273 ( 7.967 -6.251 13.405) 16.800 4.186 ( 12.526 -10.270 -12.463) 20.438 9.108 ( -1.557 0.557 0.901) 1.883 9.181 ( 1.881 2.651 -0.149) 3.254 10.003 ( 3.747 -3.939 2.777) 6.105 ======================= 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 1.25e-05 Number of triplets: 1688 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.677 ( 11.018 -0.381 1.149) 11.085 2.222 ( 8.026 -10.318 8.939) 15.837 3.744 ( 19.189 -12.576 -9.424) 24.803 9.111 ( 2.139 0.783 -0.012) 2.278 9.205 ( -0.216 1.059 0.646) 1.259 9.937 ( 3.368 -3.471 0.741) 4.893 ======================= 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 1.25e-05 Number of triplets: 904 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.535 ( 13.242 -1.115 -0.000) 13.289 2.035 ( 10.169 -14.179 -0.000) 17.449 3.281 ( 24.819 -14.239 -0.000) 28.613 9.091 ( 2.548 0.537 -0.000) 2.604 9.196 ( 2.131 -1.850 -0.000) 2.822 9.880 ( 2.217 -1.288 -0.000) 2.564 ======================= 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 1.25e-05 Number of triplets: 904 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.803 ( -0.000 1.332 8.688) 8.789 1.920 ( -0.000 10.928 6.688) 12.812 3.758 ( -0.000 1.313 30.567) 30.595 9.201 ( -0.000 -1.390 4.198) 4.422 9.226 ( -0.000 0.509 3.372) 3.411 9.886 ( -0.000 0.861 -0.632) 1.068 ======================= 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 1.25e-05 Number of triplets: 1688 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.886 ( 3.599 2.297 6.203) 7.531 2.141 ( -3.838 10.357 5.498) 12.338 4.095 ( -1.939 0.665 24.657) 24.742 9.198 ( 1.928 -3.122 0.828) 3.762 9.265 ( -0.753 -0.818 3.571) 3.741 9.911 ( -0.368 3.528 0.603) 3.598 ======================= 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 1.25e-05 Number of triplets: 1688 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.926 ( 4.990 2.662 4.883) 7.472 2.336 ( -1.417 6.025 6.447) 8.937 4.373 ( -3.576 0.914 16.834) 17.234 9.120 ( 2.371 -4.107 -1.977) 5.138 9.300 ( 0.105 -1.286 3.641) 3.863 9.981 ( -0.408 4.519 2.230) 5.055 ======================= 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 1.25e-05 Number of triplets: 1688 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.949 ( 5.738 2.545 4.714) 7.850 2.453 ( 2.505 1.326 8.087) 8.569 4.567 ( -3.558 0.479 8.133) 8.890 9.029 ( 1.004 -3.086 -2.526) 4.112 9.311 ( 2.072 -1.262 3.008) 3.865 10.062 ( 0.003 3.213 3.400) 4.678 ======================= 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 1.25e-05 Number of triplets: 1688 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.959 ( 6.550 2.030 4.577) 8.244 2.505 ( 4.894 -1.665 9.416) 10.742 4.635 ( -0.754 -1.756 0.167) 1.918 8.982 ( -1.265 -1.033 -1.626) 2.305 9.292 ( 4.031 -0.864 1.984) 4.575 10.124 ( 0.661 0.799 3.915) 4.050 ======================= 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 1.25e-05 Number of triplets: 1688 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.946 ( 7.510 1.276 3.711) 8.473 2.527 ( 5.083 -3.213 9.485) 11.231 4.545 ( 4.424 -5.157 -5.066) 8.476 8.998 ( -3.354 1.011 -0.402) 3.525 9.250 ( 5.080 -0.172 0.896) 5.161 10.148 ( 1.656 -1.825 3.385) 4.187 ======================= 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 1.25e-05 Number of triplets: 1688 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.898 ( 8.652 0.593 2.031) 8.907 2.525 ( 4.176 -5.067 6.845) 9.485 4.317 ( 10.534 -8.244 -5.556) 14.485 9.062 ( -4.179 2.143 0.296) 4.706 9.200 ( 4.812 0.794 0.097) 4.878 10.118 ( 2.936 -4.013 1.807) 5.290 ======================= 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 1.25e-05 Number of triplets: 904 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.807 ( 9.958 0.021 -0.000) 9.958 2.448 ( 4.419 -8.044 -0.000) 9.178 4.022 ( 15.941 -10.345 -0.000) 19.004 9.120 ( -0.569 0.965 0.000) 1.120 9.179 ( 0.973 2.569 0.000) 2.747 10.036 ( 3.876 -4.888 -0.000) 6.239 ======================= 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 1.25e-05 Number of triplets: 904 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.934 ( -0.000 3.147 3.164) 4.463 2.022 ( -0.000 10.392 2.633) 10.720 4.397 ( -0.000 -3.013 25.274) 25.453 9.263 ( 0.000 -4.124 1.104) 4.270 9.311 ( -0.000 -0.369 4.020) 4.037 9.854 ( -0.000 4.372 -1.995) 4.805 ======================= 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 1.25e-05 Number of triplets: 1688 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.977 ( 3.985 4.365 2.310) 6.346 2.224 ( -6.355 11.516 1.944) 13.297 4.601 ( 0.783 -4.983 19.377) 20.022 9.183 ( 1.961 -6.259 -1.706) 6.777 9.353 ( 0.237 -0.245 3.723) 3.739 9.917 ( -1.664 6.562 -0.033) 6.770 ======================= 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 1.25e-05 Number of triplets: 1688 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.007 ( 4.597 4.664 2.489) 7.006 2.435 ( -4.876 8.991 2.445) 10.516 4.706 ( 1.191 -5.866 12.016) 13.424 9.066 ( 1.641 -5.605 -2.408) 6.317 9.377 ( 2.030 -0.088 2.918) 3.556 10.023 ( -2.480 5.805 1.392) 6.464 ======================= 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 1.25e-05 Number of triplets: 1688 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.031 ( 5.313 4.187 2.524) 7.220 2.582 ( -1.285 4.797 3.442) 6.042 4.714 ( 1.940 -6.185 4.610) 7.954 8.981 ( -0.095 -3.413 -1.588) 3.765 9.368 ( 4.111 -0.143 1.811) 4.495 10.124 ( -2.232 3.472 1.964) 4.571 ======================= 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 1.25e-05 Number of triplets: 1688 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.031 ( 6.365 3.024 1.681) 7.245 2.652 ( 1.463 0.912 3.303) 3.726 4.630 ( 4.035 -6.638 -0.245) 7.772 8.958 ( -2.207 -0.832 -0.503) 2.411 9.324 ( 5.511 -0.276 0.731) 5.566 10.187 ( -0.981 0.596 1.485) 1.877 ======================= 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 1.25e-05 Number of triplets: 904 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.989 ( 7.542 1.671 -0.000) 7.725 2.641 ( 2.675 -2.307 -0.000) 3.532 4.480 ( 7.367 -7.310 -0.000) 10.378 8.995 ( -3.791 1.317 0.000) 4.014 9.260 ( 5.744 -0.112 -0.000) 5.745 10.187 ( 0.974 -2.158 -0.000) 2.367 ======================= 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 1.25e-05 Number of triplets: 904 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.969 ( -0.000 4.379 0.475) 4.405 2.050 ( -0.000 10.990 0.108) 10.990 4.886 ( -0.000 -5.779 17.299) 18.239 9.263 ( 0.000 -8.011 -0.906) 8.062 9.392 ( -0.000 0.443 2.937) 2.970 9.807 ( -0.000 8.212 -1.872) 8.423 ======================= 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 1.25e-05 Number of triplets: 1688 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.009 ( 3.545 5.982 0.781) 6.998 2.242 ( -7.064 12.903 -0.016) 14.710 4.951 ( 2.272 -8.576 10.932) 14.079 9.138 ( 1.569 -8.114 -1.839) 8.467 9.422 ( 1.601 0.989 2.239) 2.925 9.913 ( -3.168 8.356 -0.226) 8.940 ======================= 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 1.25e-05 Number of triplets: 1688 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.045 ( 4.227 6.056 0.854) 7.434 2.463 ( -6.268 11.000 0.405) 12.667 4.898 ( 3.610 -9.733 4.419) 11.282 9.024 ( 0.917 -6.072 -1.060) 6.232 9.424 ( 3.525 0.962 1.098) 3.815 10.044 ( -4.119 6.334 0.453) 7.569 ======================= 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 1.25e-05 Number of triplets: 904 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.061 ( 5.159 4.862 0.000) 7.089 2.619 ( -2.597 6.416 0.000) 6.921 4.768 ( 3.982 -8.856 -0.000) 9.710 8.962 ( -0.631 -3.404 -0.000) 3.462 9.389 ( 4.959 0.342 -0.000) 4.971 10.147 ( -3.185 3.546 0.000) 4.766 ======================= 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 1.25e-05 Number of triplets: 904 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.973 ( 0.000 5.470 0.032) 5.470 2.042 ( -0.000 11.263 -0.432) 11.271 5.159 ( -0.000 -7.232 6.273) 9.574 9.239 ( -0.000 -10.015 -0.795) 10.047 9.439 ( 0.000 1.234 1.077) 1.638 9.777 ( -0.000 10.227 -0.695) 10.251 ======================= 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 1.25e-05 Number of triplets: 904 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.018 ( 3.532 6.809 0.000) 7.671 2.239 ( -7.399 13.316 0.000) 15.234 5.079 ( 2.764 -9.849 -0.000) 10.230 9.115 ( 1.375 -8.585 -0.000) 8.694 9.449 ( 2.223 1.583 0.000) 2.729 9.910 ( -3.864 8.845 0.000) 9.653 ======================= 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 1.25e-05 Number of triplets: 904 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.818 ( -0.000 -0.235 10.875) 10.878 2.206 ( -0.000 12.718 5.338) 13.793 3.834 ( -0.000 5.782 23.490) 24.191 9.158 ( -0.000 -2.126 2.602) 3.360 9.223 ( 0.000 -1.050 0.973) 1.432 9.935 ( -0.000 3.549 2.328) 4.244 ======================= 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 1.25e-05 Number of triplets: 1688 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.914 ( 2.685 -0.085 9.045) 9.436 2.367 ( 3.792 8.805 5.227) 10.920 4.158 ( -5.075 5.139 17.031) 18.499 9.122 ( 1.202 -3.210 -2.138) 4.040 9.235 ( -0.419 -1.727 3.822) 4.215 10.012 ( 0.844 4.954 2.881) 5.793 ======================= 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 1.25e-05 Number of triplets: 1688 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.966 ( 4.838 0.269 7.686) 9.086 2.445 ( 7.250 3.966 7.212) 10.968 4.433 ( -6.728 4.201 9.202) 12.148 9.039 ( 0.641 -2.735 -3.564) 4.538 9.267 ( 0.706 -1.386 4.769) 5.016 10.080 ( 2.031 3.917 2.855) 5.256 ======================= 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 1.25e-05 Number of triplets: 1688 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.989 ( 6.178 0.195 6.979) 9.323 2.469 ( 8.987 0.949 8.809) 12.619 4.594 ( -4.250 1.677 1.580) 4.834 8.981 ( -0.979 -1.041 -2.754) 3.103 9.289 ( 2.556 -0.532 4.170) 4.920 10.116 ( 2.720 1.449 2.838) 4.190 ======================= 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 1.25e-05 Number of triplets: 904 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.005 ( -0.000 2.427 5.495) 6.007 2.299 ( -0.000 12.447 3.200) 12.852 4.332 ( -0.000 -1.821 19.967) 20.050 9.152 ( 0.000 -5.169 -2.396) 5.697 9.297 ( -0.000 -0.868 4.744) 4.823 9.977 ( -0.000 5.952 1.248) 6.082 ======================= 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 1.25e-05 Number of triplets: 1688 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.070 ( 3.708 2.967 4.817) 6.765 2.472 ( -0.259 9.362 3.941) 10.161 4.505 ( -1.567 -2.586 13.166) 13.509 9.051 ( 0.626 -4.984 -3.516) 6.131 9.344 ( 0.714 -0.553 5.093) 5.172 10.061 ( -0.040 5.658 1.378) 5.824 ======================= 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 1.25e-05 Number of triplets: 1688 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.105 ( 5.504 3.007 4.618) 7.788 2.592 ( 2.572 4.547 5.321) 7.457 4.602 ( -1.624 -2.621 5.641) 6.429 8.964 ( -0.403 -3.071 -2.843) 4.204 9.375 ( 2.838 -0.160 4.320) 5.171 10.129 ( -0.024 3.329 1.472) 3.640 ======================= 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 1.25e-05 Number of triplets: 1688 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.115 ( 6.698 2.203 3.914) 8.064 2.640 ( 4.598 0.239 5.670) 7.304 4.605 ( 1.104 -2.852 -0.242) 3.068 8.934 ( -2.199 -0.465 -1.381) 2.638 9.370 ( 5.031 0.218 2.667) 5.698 10.166 ( 0.141 0.144 1.524) 1.537 ======================= 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 1.25e-05 Number of triplets: 1688 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.090 ( 7.567 1.292 2.365) 8.032 2.622 ( 4.551 -3.756 3.822) 7.030 4.511 ( 6.408 -3.188 -2.321) 7.524 8.970 ( -3.743 2.014 -0.178) 4.254 9.330 ( 6.133 0.579 0.929) 6.230 10.160 ( 0.844 -2.909 1.040) 3.203 ======================= 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 1.25e-05 Number of triplets: 904 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.025 ( 8.398 0.755 -0.000) 8.431 2.534 ( 3.717 -7.554 -0.000) 8.419 4.348 ( 12.477 -3.569 -0.000) 12.977 9.049 ( -4.085 3.574 0.000) 5.427 9.274 ( 5.753 1.038 -0.000) 5.846 10.105 ( 2.027 -4.935 -0.000) 5.336 ======================= 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 1.25e-05 Number of triplets: 904 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.086 ( 0.000 5.180 2.237) 5.643 2.352 ( -0.000 14.010 1.324) 14.072 4.721 ( -0.000 -7.864 13.827) 15.907 9.086 ( -0.000 -7.014 -2.965) 7.615 9.403 ( 0.000 0.446 4.214) 4.237 9.991 ( -0.000 7.424 0.094) 7.424 ======================= 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 1.25e-05 Number of triplets: 1688 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.150 ( 3.828 5.462 2.417) 7.094 2.537 ( -1.949 11.788 1.646) 12.061 4.742 ( 0.547 -8.765 7.350) 11.452 8.980 ( -0.002 -5.476 -2.416) 5.985 9.445 ( 2.107 0.865 3.468) 4.149 10.077 ( -1.377 5.733 0.238) 5.901 ======================= 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 1.25e-05 Number of triplets: 1688 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.178 ( 5.661 4.652 1.689) 7.519 2.674 ( 0.456 6.627 1.802) 6.883 4.688 ( 1.291 -7.478 1.915) 7.827 8.918 ( -1.244 -2.904 -1.071) 3.336 9.447 ( 4.642 0.837 1.745) 5.029 10.150 ( -1.884 2.767 0.398) 3.371 ======================= 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 1.25e-05 Number of triplets: 904 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.160 ( 6.853 3.020 -0.000) 7.489 2.707 ( 2.971 0.623 -0.000) 3.035 4.600 ( 3.267 -4.918 -0.000) 5.904 8.918 ( -2.761 -0.166 0.000) 2.766 9.401 ( 6.156 0.553 -0.000) 6.181 10.184 ( -1.047 -0.396 0.000) 1.119 ======================= 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 1.25e-05 Number of triplets: 904 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.122 ( -0.000 6.837 0.912) 6.897 2.363 ( 0.000 15.543 -0.036) 15.543 4.939 ( -0.000 -11.307 5.018) 12.371 9.034 ( -0.000 -7.637 -1.314) 7.749 9.474 ( 0.000 1.651 1.708) 2.375 9.988 ( -0.000 7.928 -0.184) 7.930 ======================= 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 1.25e-05 Number of triplets: 904 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.179 ( 3.920 6.348 0.000) 7.460 2.553 ( -2.465 13.088 0.000) 13.318 4.827 ( 1.248 -11.152 -0.000) 11.221 8.951 ( -0.276 -5.514 -0.000) 5.521 9.487 ( 2.799 1.554 0.000) 3.202 10.079 ( -2.076 5.643 0.000) 6.013 ======================= 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 1.25e-05 Number of triplets: 904 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.174 ( -0.000 1.935 4.821) 5.195 2.620 ( -0.000 8.397 3.540) 9.112 4.580 ( -0.000 -3.352 7.846) 8.532 8.960 ( -0.000 -3.820 -3.432) 5.135 9.409 ( 0.000 -0.034 5.596) 5.596 10.128 ( -0.000 4.422 0.191) 4.426 ======================= 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 1.25e-05 Number of triplets: 1688 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.225 ( 2.630 0.742 4.209) 5.018 2.719 ( 2.002 3.261 3.475) 5.169 4.612 ( -0.083 -1.488 2.682) 3.068 8.900 ( -0.749 -1.396 -2.201) 2.712 9.456 ( 2.157 0.043 4.483) 4.975 10.163 ( -0.227 1.651 -0.378) 1.709 ======================= 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 1.25e-05 Number of triplets: 904 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.249 ( -0.000 3.740 1.782) 4.143 2.677 ( -0.000 10.316 1.261) 10.393 4.701 ( -0.000 -8.099 2.685) 8.532 8.904 ( -0.000 -3.619 -1.337) 3.858 9.505 ( 0.000 0.939 2.416) 2.592 10.124 ( -0.000 3.836 -0.295) 3.848 ======================= 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 1.25e-05 Number of triplets: 904 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.274 ( 2.743 1.677 0.000) 3.215 2.761 ( 1.437 3.538 0.000) 3.818 4.641 ( 0.710 -3.539 -0.000) 3.609 8.875 ( -1.008 -1.085 -0.000) 1.481 9.511 ( 2.847 0.449 -0.000) 2.883 10.156 ( -0.944 1.035 0.000) 1.401 =================== 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 5602.346 5602.346 5602.346 0.000 -0.000 -0.000 3/20250 20.0 2608.831 2608.831 2608.831 0.000 -0.000 -0.000 3/20250 30.0 1759.873 1759.873 1759.873 0.000 -0.000 -0.000 3/20250 40.0 1285.272 1285.272 1285.272 0.000 -0.000 -0.000 3/20250 50.0 970.493 970.493 970.493 0.000 -0.000 -0.000 3/20250 60.0 733.353 733.353 733.353 0.000 -0.000 -0.000 3/20250 70.0 560.456 560.456 560.456 0.000 -0.000 -0.000 3/20250 80.0 441.761 441.761 441.761 0.000 -0.000 -0.000 3/20250 90.0 361.103 361.103 361.103 0.000 -0.000 -0.000 3/20250 100.0 304.876 304.876 304.876 0.000 -0.000 -0.000 3/20250 110.0 264.171 264.171 264.171 0.000 -0.000 -0.000 3/20250 120.0 233.564 233.564 233.564 0.000 -0.000 -0.000 3/20250 130.0 209.760 209.760 209.760 0.000 -0.000 -0.000 3/20250 140.0 190.709 190.709 190.709 0.000 -0.000 -0.000 3/20250 150.0 175.093 175.093 175.093 0.000 -0.000 -0.000 3/20250 160.0 162.036 162.036 162.036 0.000 -0.000 -0.000 3/20250 170.0 150.935 150.935 150.935 0.000 -0.000 -0.000 3/20250 180.0 141.366 141.366 141.366 0.000 -0.000 -0.000 3/20250 190.0 133.018 133.018 133.018 0.000 -0.000 -0.000 3/20250 200.0 125.663 125.663 125.663 0.000 -0.000 -0.000 3/20250 210.0 119.126 119.126 119.126 0.000 -0.000 -0.000 3/20250 220.0 113.272 113.272 113.272 0.000 -0.000 -0.000 3/20250 230.0 107.996 107.996 107.996 0.000 -0.000 -0.000 3/20250 240.0 103.211 103.211 103.211 0.000 -0.000 -0.000 3/20250 250.0 98.851 98.851 98.851 0.000 -0.000 -0.000 3/20250 260.0 94.859 94.859 94.859 0.000 -0.000 -0.000 3/20250 270.0 91.188 91.188 91.188 0.000 -0.000 -0.000 3/20250 280.0 87.801 87.801 87.801 0.000 -0.000 -0.000 3/20250 290.0 84.664 84.664 84.664 0.000 -0.000 -0.000 3/20250 300.0 81.751 81.751 81.751 0.000 -0.000 -0.000 3/20250 310.0 79.037 79.037 79.037 0.000 -0.000 -0.000 3/20250 320.0 76.501 76.501 76.501 0.000 -0.000 -0.000 3/20250 330.0 74.128 74.128 74.128 0.000 -0.000 -0.000 3/20250 340.0 71.900 71.900 71.900 0.000 -0.000 -0.000 3/20250 350.0 69.806 69.806 69.806 0.000 -0.000 -0.000 3/20250 360.0 67.832 67.832 67.832 0.000 -0.000 -0.000 3/20250 370.0 65.969 65.969 65.969 0.000 -0.000 -0.000 3/20250 380.0 64.208 64.208 64.208 0.000 -0.000 -0.000 3/20250 390.0 62.539 62.539 62.539 0.000 -0.000 -0.000 3/20250 400.0 60.957 60.957 60.957 0.000 -0.000 -0.000 3/20250 410.0 59.454 59.454 59.454 0.000 -0.000 -0.000 3/20250 420.0 58.024 58.024 58.024 0.000 -0.000 -0.000 3/20250 430.0 56.663 56.663 56.663 0.000 -0.000 -0.000 3/20250 440.0 55.364 55.364 55.364 0.000 -0.000 -0.000 3/20250 450.0 54.125 54.125 54.125 0.000 -0.000 -0.000 3/20250 460.0 52.940 52.940 52.940 0.000 -0.000 -0.000 3/20250 470.0 51.807 51.807 51.807 0.000 -0.000 -0.000 3/20250 480.0 50.722 50.722 50.722 0.000 -0.000 -0.000 3/20250 490.0 49.682 49.682 49.682 0.000 -0.000 -0.000 3/20250 500.0 48.684 48.684 48.684 0.000 -0.000 -0.000 3/20250 510.0 47.725 47.725 47.725 0.000 -0.000 -0.000 3/20250 520.0 46.805 46.805 46.805 0.000 -0.000 -0.000 3/20250 530.0 45.919 45.919 45.919 0.000 -0.000 -0.000 3/20250 540.0 45.066 45.066 45.066 0.000 -0.000 -0.000 3/20250 550.0 44.245 44.245 44.245 0.000 -0.000 -0.000 3/20250 560.0 43.453 43.453 43.453 0.000 -0.000 -0.000 3/20250 570.0 42.690 42.690 42.690 0.000 -0.000 -0.000 3/20250 580.0 41.953 41.953 41.953 0.000 -0.000 -0.000 3/20250 590.0 41.241 41.241 41.241 0.000 -0.000 -0.000 3/20250 600.0 40.553 40.553 40.553 0.000 -0.000 -0.000 3/20250 610.0 39.888 39.888 39.888 0.000 -0.000 -0.000 3/20250 620.0 39.244 39.244 39.244 0.000 -0.000 -0.000 3/20250 630.0 38.621 38.621 38.621 0.000 -0.000 -0.000 3/20250 640.0 38.018 38.018 38.018 0.000 -0.000 -0.000 3/20250 650.0 37.433 37.433 37.433 0.000 -0.000 -0.000 3/20250 660.0 36.866 36.866 36.866 0.000 -0.000 -0.000 3/20250 670.0 36.316 36.316 36.316 0.000 -0.000 -0.000 3/20250 680.0 35.782 35.782 35.782 0.000 -0.000 -0.000 3/20250 690.0 35.264 35.264 35.264 0.000 -0.000 -0.000 3/20250 700.0 34.761 34.761 34.761 0.000 -0.000 -0.000 3/20250 710.0 34.272 34.272 34.272 0.000 -0.000 -0.000 3/20250 720.0 33.797 33.797 33.797 0.000 -0.000 -0.000 3/20250 730.0 33.334 33.334 33.334 0.000 -0.000 -0.000 3/20250 740.0 32.884 32.884 32.884 0.000 -0.000 -0.000 3/20250 750.0 32.447 32.447 32.447 0.000 -0.000 -0.000 3/20250 760.0 32.020 32.020 32.020 0.000 -0.000 -0.000 3/20250 770.0 31.605 31.605 31.605 0.000 -0.000 -0.000 3/20250 780.0 31.201 31.201 31.201 0.000 -0.000 -0.000 3/20250 790.0 30.807 30.807 30.807 0.000 -0.000 -0.000 3/20250 800.0 30.422 30.422 30.422 0.000 -0.000 -0.000 3/20250 810.0 30.047 30.047 30.047 0.000 -0.000 -0.000 3/20250 820.0 29.682 29.682 29.682 0.000 -0.000 -0.000 3/20250 830.0 29.325 29.325 29.325 0.000 -0.000 -0.000 3/20250 840.0 28.976 28.976 28.976 0.000 -0.000 -0.000 3/20250 850.0 28.636 28.636 28.636 0.000 -0.000 -0.000 3/20250 860.0 28.304 28.304 28.304 0.000 -0.000 -0.000 3/20250 870.0 27.980 27.980 27.980 0.000 -0.000 -0.000 3/20250 880.0 27.662 27.662 27.662 0.000 -0.000 -0.000 3/20250 890.0 27.352 27.352 27.352 0.000 -0.000 -0.000 3/20250 900.0 27.049 27.049 27.049 0.000 -0.000 -0.000 3/20250 910.0 26.753 26.753 26.753 0.000 -0.000 -0.000 3/20250 920.0 26.463 26.463 26.463 0.000 -0.000 -0.000 3/20250 930.0 26.179 26.179 26.179 0.000 -0.000 -0.000 3/20250 940.0 25.901 25.901 25.901 0.000 -0.000 -0.000 3/20250 950.0 25.629 25.629 25.629 0.000 -0.000 -0.000 3/20250 960.0 25.363 25.363 25.363 0.000 -0.000 -0.000 3/20250 970.0 25.102 25.102 25.102 0.000 -0.000 -0.000 3/20250 980.0 24.846 24.846 24.846 0.000 -0.000 -0.000 3/20250 990.0 24.596 24.596 24.596 0.000 -0.000 -0.000 3/20250 1000.0 24.351 24.351 24.351 0.000 -0.000 -0.000 3/20250 Thermal conductivity related properties were written into "kappa-m151515.hdf5". Summary of calculation was written in "phono3py.yaml". -------------------------[time 2026-01-08 04:53:34]------------------------- _ ___ _ __ __| | / _ \ '_ \ / _` | | __/ | | | (_| | \___|_| |_|\__,_|