----------------------------- ------- calculate fc2 ------- ----------------------------- _ _ __ | |__ ___ _ __ ___ _ __ _ _ | '_ \| '_ \ / _ \| '_ \ / _ \ | '_ \| | | | | |_) | | | | (_) | | | | (_) || |_) | |_| | | .__/|_| |_|\___/|_| |_|\___(_) .__/ \__, | |_| |_| |___/ 2.47.1 -------------------------[time 2026-01-07 19:10:33]------------------------- 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 2.716119875000000 2.716119875000000 b 2.716119875000000 0.000000000000000 2.716119875000000 c 2.716119875000000 2.716119875000000 0.000000000000000 Atomic positions (fractional): *1 P 0.50000000000000 0.50000000000000 0.50000000000000 30.974 *2 Ga 0.75000000000000 0.75000000000000 0.75000000000000 69.723 -------------------------------- unit cell --------------------------------- Lattice vectors: a 5.432239750000000 0.000000000000000 0.000000000000000 b 0.000000000000000 5.432239750000000 0.000000000000000 c 0.000000000000000 0.000000000000000 5.432239750000000 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 Ga 0.25000000000000 0.25000000000000 0.75000000000000 69.723 > 2 6 Ga 0.25000000000000 0.75000000000000 0.25000000000000 69.723 > 2 7 Ga 0.75000000000000 0.25000000000000 0.25000000000000 69.723 > 2 8 Ga 0.75000000000000 0.75000000000000 0.75000000000000 69.723 > 2 -------------------------------- super cell -------------------------------- Lattice vectors: a 10.864479500000000 0.000000000000000 0.000000000000000 b 0.000000000000000 10.864479500000000 0.000000000000000 c 0.000000000000000 0.000000000000000 10.864479500000000 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 Ga 0.12500000000000 0.12500000000000 0.37500000000000 69.723 > 2 34 Ga 0.62500000000000 0.12500000000000 0.37500000000000 69.723 > 2 35 Ga 0.12500000000000 0.62500000000000 0.37500000000000 69.723 > 2 36 Ga 0.62500000000000 0.62500000000000 0.37500000000000 69.723 > 2 37 Ga 0.12500000000000 0.12500000000000 0.87500000000000 69.723 > 2 38 Ga 0.62500000000000 0.12500000000000 0.87500000000000 69.723 > 2 39 Ga 0.12500000000000 0.62500000000000 0.87500000000000 69.723 > 2 40 Ga 0.62500000000000 0.62500000000000 0.87500000000000 69.723 > 2 41 Ga 0.12500000000000 0.37500000000000 0.12500000000000 69.723 > 2 42 Ga 0.62500000000000 0.37500000000000 0.12500000000000 69.723 > 2 43 Ga 0.12500000000000 0.87500000000000 0.12500000000000 69.723 > 2 44 Ga 0.62500000000000 0.87500000000000 0.12500000000000 69.723 > 2 45 Ga 0.12500000000000 0.37500000000000 0.62500000000000 69.723 > 2 46 Ga 0.62500000000000 0.37500000000000 0.62500000000000 69.723 > 2 47 Ga 0.12500000000000 0.87500000000000 0.62500000000000 69.723 > 2 48 Ga 0.62500000000000 0.87500000000000 0.62500000000000 69.723 > 2 49 Ga 0.37500000000000 0.12500000000000 0.12500000000000 69.723 > 2 50 Ga 0.87500000000000 0.12500000000000 0.12500000000000 69.723 > 2 51 Ga 0.37500000000000 0.62500000000000 0.12500000000000 69.723 > 2 52 Ga 0.87500000000000 0.62500000000000 0.12500000000000 69.723 > 2 53 Ga 0.37500000000000 0.12500000000000 0.62500000000000 69.723 > 2 54 Ga 0.87500000000000 0.12500000000000 0.62500000000000 69.723 > 2 55 Ga 0.37500000000000 0.62500000000000 0.62500000000000 69.723 > 2 56 Ga 0.87500000000000 0.62500000000000 0.62500000000000 69.723 > 2 57 Ga 0.37500000000000 0.37500000000000 0.37500000000000 69.723 > 2 58 Ga 0.87500000000000 0.37500000000000 0.37500000000000 69.723 > 2 59 Ga 0.37500000000000 0.87500000000000 0.37500000000000 69.723 > 2 60 Ga 0.87500000000000 0.87500000000000 0.37500000000000 69.723 > 2 61 Ga 0.37500000000000 0.37500000000000 0.87500000000000 69.723 > 2 62 Ga 0.87500000000000 0.37500000000000 0.87500000000000 69.723 > 2 63 Ga 0.37500000000000 0.87500000000000 0.87500000000000 69.723 > 2 64 Ga 0.87500000000000 0.87500000000000 0.87500000000000 69.723 > 2 ---------------------------------------------------------------------------- NAC parameters were read from "phonopy_mlp_eval_fc2_dataset.yaml.xz". --------------------------- Dielectric constant ---------------------------- 10.6995921 0.0000000 0.0000000 0.0000000 10.6995921 0.0000000 0.0000000 0.0000000 10.6995921 -------------------------- Born effective charges -------------------------- 1 P -2.1309884 0.0000000 0.0000000 0.0000000 -2.1309884 0.0000000 0.0000000 0.0000000 -2.1309884 2 Ga 2.1309884 0.0000000 0.0000000 0.0000000 2.1309884 0.0000000 0.0000000 0.0000000 2.1309884 ---------------------------------------------------------------------------- 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): 0.002 Solver_block: 80 / 80 - Time: 0.011 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 (zz) -0.00000000 (zz) 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 (zz) -0.00000000 (zz) Force constants are written into "force_constants.hdf5". ---------------------------------------------------------------------------- One of the following run modes may be specified for phonon calculations. - Mesh sampling (MESH, --mesh) - Q-points (QPOINTS, --qpoints) - Band structure (BAND, --band) - Animation (ANIME, --anime) - Modulation (MODULATION, --modulation) - Characters of Irreps (IRREPS, --irreps) - Create displacements (CREATE_DISPLACEMENTS, -d) ---------------------------------------------------------------------------- Summary of calculation was written in "phonopy.yaml". -------------------------[time 2026-01-07 19:10:36]------------------------- _ ___ _ __ __| | / _ \ '_ \ / _` | | __/ | | | (_| | \___|_| |_|\__,_| ---------------------------- ------ calculate fc3 ------- ---------------------------- _ _____ _ __ | |__ ___ _ __ ___|___ / _ __ _ _ | '_ \| '_ \ / _ \| '_ \ / _ \ |_ \| '_ \| | | | | |_) | | | | (_) | | | | (_) |__) | |_) | |_| | | .__/|_| |_|\___/|_| |_|\___/____/| .__/ \__, | |_| |_| |___/ 3.23.0 -------------------------[time 2026-01-07 19:10:36]------------------------- 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 2.716119875000000 2.716119875000000 b 2.716119875000000 0.000000000000000 2.716119875000000 c 2.716119875000000 2.716119875000000 0.000000000000000 Atomic positions (fractional): 1 P 0.50000000000000 0.50000000000000 0.50000000000000 30.974 2 Ga 0.75000000000000 0.75000000000000 0.75000000000000 69.723 -------------------------------- supercell --------------------------------- Lattice vectors: a 10.864479500000000 0.000000000000000 0.000000000000000 b 0.000000000000000 10.864479500000000 0.000000000000000 c 0.000000000000000 0.000000000000000 10.864479500000000 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 Ga 0.12500000000000 0.12500000000000 0.37500000000000 69.723 > 33 34 Ga 0.62500000000000 0.12500000000000 0.37500000000000 69.723 > 33 35 Ga 0.12500000000000 0.62500000000000 0.37500000000000 69.723 > 33 36 Ga 0.62500000000000 0.62500000000000 0.37500000000000 69.723 > 33 37 Ga 0.12500000000000 0.12500000000000 0.87500000000000 69.723 > 33 38 Ga 0.62500000000000 0.12500000000000 0.87500000000000 69.723 > 33 39 Ga 0.12500000000000 0.62500000000000 0.87500000000000 69.723 > 33 40 Ga 0.62500000000000 0.62500000000000 0.87500000000000 69.723 > 33 41 Ga 0.12500000000000 0.37500000000000 0.12500000000000 69.723 > 33 42 Ga 0.62500000000000 0.37500000000000 0.12500000000000 69.723 > 33 43 Ga 0.12500000000000 0.87500000000000 0.12500000000000 69.723 > 33 44 Ga 0.62500000000000 0.87500000000000 0.12500000000000 69.723 > 33 45 Ga 0.12500000000000 0.37500000000000 0.62500000000000 69.723 > 33 46 Ga 0.62500000000000 0.37500000000000 0.62500000000000 69.723 > 33 47 Ga 0.12500000000000 0.87500000000000 0.62500000000000 69.723 > 33 48 Ga 0.62500000000000 0.87500000000000 0.62500000000000 69.723 > 33 49 Ga 0.37500000000000 0.12500000000000 0.12500000000000 69.723 > 33 50 Ga 0.87500000000000 0.12500000000000 0.12500000000000 69.723 > 33 51 Ga 0.37500000000000 0.62500000000000 0.12500000000000 69.723 > 33 52 Ga 0.87500000000000 0.62500000000000 0.12500000000000 69.723 > 33 53 Ga 0.37500000000000 0.12500000000000 0.62500000000000 69.723 > 33 54 Ga 0.87500000000000 0.12500000000000 0.62500000000000 69.723 > 33 55 Ga 0.37500000000000 0.62500000000000 0.62500000000000 69.723 > 33 56 Ga 0.87500000000000 0.62500000000000 0.62500000000000 69.723 > 33 57 Ga 0.37500000000000 0.37500000000000 0.37500000000000 69.723 > 33 58 Ga 0.87500000000000 0.37500000000000 0.37500000000000 69.723 > 33 59 Ga 0.37500000000000 0.87500000000000 0.37500000000000 69.723 > 33 60 Ga 0.87500000000000 0.87500000000000 0.37500000000000 69.723 > 33 61 Ga 0.37500000000000 0.37500000000000 0.87500000000000 69.723 > 33 62 Ga 0.87500000000000 0.37500000000000 0.87500000000000 69.723 > 33 63 Ga 0.37500000000000 0.87500000000000 0.87500000000000 69.723 > 33 64 Ga 0.87500000000000 0.87500000000000 0.87500000000000 69.723 > 33 ---------------------------------------------------------------------------- NAC parameters were read from "phono3py_mlp_eval_fc3_disp.yaml.xz". --------------------------- Dielectric constant ---------------------------- 10.6995921 0.0000000 0.0000000 0.0000000 10.6995921 0.0000000 0.0000000 0.0000000 10.6995921 -------------------------- Born effective charges -------------------------- 1 P -2.1309884 0.0000000 0.0000000 0.0000000 -2.1309884 0.0000000 0.0000000 0.0000000 -2.1309884 2 Ga 2.1309884 0.0000000 0.0000000 0.0000000 2.1309884 0.0000000 0.0000000 0.0000000 2.1309884 ---------------------------------------------------------------------------- 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 (xyz) 0.00000010 (xyz) 0.00000010 (xyz) fc3 was written into "fc3.hdf5". Max drift of fc2: -0.00000000 (zz) -0.00000000 (zz) fc2 was written into "fc2.hdf5". --------------------------- Calculation settings --------------------------- Non-analytical term correction (NAC): True NAC unit conversion factor: 14.39965 BZ integration: Tetrahedron-method Temperatures: 0.0 300.0 Cutoff frequency: 0.01 Frequency conversion factor to THz: 15.63330 ----------- None of ph-ph interaction calculation was performed. ----------- Summary of calculation was written in "phono3py.yaml". -------------------------[time 2026-01-07 19:10:37]------------------------- _ ___ _ __ __| | / _ \ '_ \ / _` | | __/ | | | (_| | \___|_| |_|\__,_| ---------------------------- ------ calculate LTC ------- ---------------------------- _ _____ _ __ | |__ ___ _ __ ___|___ / _ __ _ _ | '_ \| '_ \ / _ \| '_ \ / _ \ |_ \| '_ \| | | | | |_) | | | | (_) | | | | (_) |__) | |_) | |_| | | .__/|_| |_|\___/|_| |_|\___/____/| .__/ \__, | |_| |_| |___/ 3.23.0 -------------------------[time 2026-01-07 19:10:37]------------------------- Compiled with OpenMP support (max 128 threads). Running in phono3py.load mode. Python version 3.14.2 Spglib version 2.6.1 ----------------------------- General settings ----------------------------- Run mode: 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 2.716119875000000 2.716119875000000 b 2.716119875000000 0.000000000000000 2.716119875000000 c 2.716119875000000 2.716119875000000 0.000000000000000 Atomic positions (fractional): 1 P 0.50000000000000 0.50000000000000 0.50000000000000 30.974 2 Ga 0.75000000000000 0.75000000000000 0.75000000000000 69.723 -------------------------------- supercell --------------------------------- Lattice vectors: a 10.864479500000000 0.000000000000000 0.000000000000000 b 0.000000000000000 10.864479500000000 0.000000000000000 c 0.000000000000000 0.000000000000000 10.864479500000000 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 Ga 0.12500000000000 0.12500000000000 0.37500000000000 69.723 > 33 34 Ga 0.62500000000000 0.12500000000000 0.37500000000000 69.723 > 33 35 Ga 0.12500000000000 0.62500000000000 0.37500000000000 69.723 > 33 36 Ga 0.62500000000000 0.62500000000000 0.37500000000000 69.723 > 33 37 Ga 0.12500000000000 0.12500000000000 0.87500000000000 69.723 > 33 38 Ga 0.62500000000000 0.12500000000000 0.87500000000000 69.723 > 33 39 Ga 0.12500000000000 0.62500000000000 0.87500000000000 69.723 > 33 40 Ga 0.62500000000000 0.62500000000000 0.87500000000000 69.723 > 33 41 Ga 0.12500000000000 0.37500000000000 0.12500000000000 69.723 > 33 42 Ga 0.62500000000000 0.37500000000000 0.12500000000000 69.723 > 33 43 Ga 0.12500000000000 0.87500000000000 0.12500000000000 69.723 > 33 44 Ga 0.62500000000000 0.87500000000000 0.12500000000000 69.723 > 33 45 Ga 0.12500000000000 0.37500000000000 0.62500000000000 69.723 > 33 46 Ga 0.62500000000000 0.37500000000000 0.62500000000000 69.723 > 33 47 Ga 0.12500000000000 0.87500000000000 0.62500000000000 69.723 > 33 48 Ga 0.62500000000000 0.87500000000000 0.62500000000000 69.723 > 33 49 Ga 0.37500000000000 0.12500000000000 0.12500000000000 69.723 > 33 50 Ga 0.87500000000000 0.12500000000000 0.12500000000000 69.723 > 33 51 Ga 0.37500000000000 0.62500000000000 0.12500000000000 69.723 > 33 52 Ga 0.87500000000000 0.62500000000000 0.12500000000000 69.723 > 33 53 Ga 0.37500000000000 0.12500000000000 0.62500000000000 69.723 > 33 54 Ga 0.87500000000000 0.12500000000000 0.62500000000000 69.723 > 33 55 Ga 0.37500000000000 0.62500000000000 0.62500000000000 69.723 > 33 56 Ga 0.87500000000000 0.62500000000000 0.62500000000000 69.723 > 33 57 Ga 0.37500000000000 0.37500000000000 0.37500000000000 69.723 > 33 58 Ga 0.87500000000000 0.37500000000000 0.37500000000000 69.723 > 33 59 Ga 0.37500000000000 0.87500000000000 0.37500000000000 69.723 > 33 60 Ga 0.87500000000000 0.87500000000000 0.37500000000000 69.723 > 33 61 Ga 0.37500000000000 0.37500000000000 0.87500000000000 69.723 > 33 62 Ga 0.87500000000000 0.37500000000000 0.87500000000000 69.723 > 33 63 Ga 0.37500000000000 0.87500000000000 0.87500000000000 69.723 > 33 64 Ga 0.87500000000000 0.87500000000000 0.87500000000000 69.723 > 33 ---------------------------------------------------------------------------- NAC parameters were read from "phono3py.yaml". --------------------------- Dielectric constant ---------------------------- 10.6995921 0.0000000 0.0000000 0.0000000 10.6995921 0.0000000 0.0000000 0.0000000 10.6995921 -------------------------- Born effective charges -------------------------- 1 P -2.1309884 0.0000000 0.0000000 0.0000000 -2.1309884 0.0000000 0.0000000 0.0000000 -2.1309884 2 Ga 2.1309884 0.0000000 0.0000000 0.0000000 2.1309884 0.0000000 0.0000000 0.0000000 2.1309884 ---------------------------------------------------------------------------- fc3 was read from "fc3.hdf5". fc2 was read from "fc2.hdf5". ----------------------------- Force constants ------------------------------ Max drift of fc3: 0.00000010 (xyz) 0.00000010 (xyz) 0.00000010 (xyz) Max drift of fc2: -0.00000000 (zz) -0.00000000 (zz) --------------------------- 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 ... [ 16 16 16 ] 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: 1.21, Number of G-points: 307, Lambda: 0.41 Running harmonic phonon calculations... -------------------- Lattice thermal conductivity (RTA) -------------------- ======================= Grid point 0 (1/145) ======================= q-point: ( 0.00 0.00 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 1.97e-04 Number of triplets: 145 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 10.686 ( -0.000 0.000 0.000) 0.000 10.686 ( 0.000 0.000 0.000) 0.000 10.686 ( 0.000 0.000 -0.000) 0.000 ======================= Grid point 1 (2/145) ======================= q-point: ( 0.06 0.00 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 1.97e-04 Number of triplets: 408 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.641 ( -17.970 17.970 17.970) 31.126 0.641 ( -17.970 17.970 17.970) 31.126 1.247 ( -35.697 35.697 35.697) 61.830 10.683 ( 0.180 -0.180 -0.180) 0.311 10.683 ( 0.180 -0.180 -0.180) 0.311 11.637 ( 1.512 -1.512 -1.512) 2.618 ======================= Grid point 2 (3/145) ======================= q-point: ( 0.12 0.00 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 1.97e-04 Number of triplets: 417 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.222 ( -15.435 15.435 15.435) 26.735 1.222 ( -15.435 15.435 15.435) 26.735 2.451 ( -33.912 33.912 33.912) 58.737 10.674 ( 0.333 -0.333 -0.333) 0.578 10.674 ( 0.333 -0.333 -0.333) 0.578 11.563 ( 2.693 -2.693 -2.693) 4.664 ======================= Grid point 3 (4/145) ======================= q-point: ( 0.19 0.00 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 1.97e-04 Number of triplets: 408 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.692 ( -11.702 11.702 11.702) 20.268 1.692 ( -11.702 11.702 11.702) 20.268 3.578 ( -31.246 31.246 31.246) 54.120 10.661 ( 0.405 -0.405 -0.405) 0.702 10.661 ( 0.405 -0.405 -0.405) 0.702 11.456 ( 3.424 -3.424 -3.424) 5.930 ======================= Grid point 4 (5/145) ======================= q-point: ( 0.25 0.00 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 1.97e-04 Number of triplets: 417 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.024 ( -7.532 7.532 7.532) 13.045 2.024 ( -7.532 7.532 7.532) 13.045 4.600 ( -27.890 27.890 27.890) 48.307 10.648 ( 0.357 -0.357 -0.357) 0.618 10.648 ( 0.357 -0.357 -0.357) 0.618 11.330 ( 3.829 -3.829 -3.829) 6.632 ======================= Grid point 5 (6/145) ======================= q-point: ( 0.31 0.00 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 1.97e-04 Number of triplets: 408 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.218 ( -3.843 3.843 3.843) 6.656 2.218 ( -3.843 3.843 3.843) 6.656 5.493 ( -23.675 23.675 23.675) 41.007 10.637 ( 0.229 -0.229 -0.229) 0.396 10.637 ( 0.229 -0.229 -0.229) 0.396 11.194 ( 4.046 -4.046 -4.046) 7.008 ======================= Grid point 6 (7/145) ======================= q-point: ( 0.38 0.00 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 1.97e-04 Number of triplets: 417 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.303 ( -1.352 1.352 1.352) 2.342 2.303 ( -1.352 1.352 1.352) 2.342 6.217 ( -17.967 17.967 17.967) 31.120 10.632 ( 0.104 -0.104 -0.104) 0.180 10.632 ( 0.104 -0.104 -0.104) 0.180 11.056 ( 3.843 -3.843 -3.843) 6.656 ======================= Grid point 7 (8/145) ======================= q-point: ( 0.44 0.00 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 1.97e-04 Number of triplets: 408 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.327 ( -0.229 0.229 0.229) 0.396 2.327 ( -0.229 0.229 0.229) 0.396 6.707 ( -10.007 10.007 10.007) 17.333 10.630 ( 0.031 -0.031 -0.031) 0.054 10.630 ( 0.031 -0.031 -0.031) 0.054 10.941 ( 2.560 -2.560 -2.560) 4.435 ======================= Grid point 8 (9/145) ======================= q-point: (-0.50 0.00 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 1.97e-04 Number of triplets: 213 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.330 ( -0.000 0.000 0.000) 0.000 2.330 ( -0.000 0.000 0.000) 0.000 6.884 ( -0.000 0.000 0.000) 0.000 10.629 ( -0.000 0.000 0.000) 0.000 10.629 ( -0.000 0.000 0.000) 0.000 10.894 ( -0.000 0.000 0.000) 0.000 ======================= Grid point 18 (10/145) ======================= q-point: ( 0.06 0.06 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 1.97e-04 Number of triplets: 344 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.828 ( -0.000 0.000 34.832) 34.832 0.828 ( -0.000 0.000 34.832) 34.832 1.311 ( -0.000 0.000 56.472) 56.472 10.671 ( 0.000 -0.000 -1.288) 1.288 10.671 ( 0.000 -0.000 -1.288) 1.288 11.652 ( 0.000 -0.000 -1.009) 1.009 ======================= Grid point 19 (11/145) ======================= q-point: ( 0.12 0.06 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 1.97e-04 Number of triplets: 1088 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.277 ( -4.526 4.526 32.329) 32.957 1.288 ( -5.869 5.869 29.611) 30.752 2.228 ( -22.027 22.027 46.698) 56.134 10.656 ( -0.199 0.199 -1.629) 1.653 10.667 ( -0.785 0.785 -1.497) 1.863 11.600 ( 2.747 -2.747 -1.819) 4.289 ======================= Grid point 20 (12/145) ======================= q-point: ( 0.19 0.06 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 1.97e-04 Number of triplets: 1096 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.730 ( -5.771 5.771 22.864) 24.277 1.736 ( -4.205 4.205 28.595) 29.206 3.282 ( -26.612 26.612 37.362) 53.031 10.644 ( -0.378 0.378 -1.508) 1.599 10.664 ( -0.242 0.242 -1.200) 1.248 11.497 ( 3.624 -3.624 -2.959) 5.918 ======================= Grid point 21 (13/145) ======================= q-point: ( 0.25 0.06 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 1.97e-04 Number of triplets: 1088 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.065 ( -3.497 3.497 16.453) 17.180 2.106 ( -1.076 1.076 24.686) 24.733 4.288 ( -26.821 26.821 30.000) 48.361 10.639 ( -0.415 0.415 -0.997) 1.157 10.648 ( 0.377 -0.377 -1.498) 1.590 11.374 ( 3.713 -3.713 -3.302) 6.203 ======================= Grid point 22 (14/145) ======================= q-point: ( 0.31 0.06 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 1.97e-04 Number of triplets: 1096 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.271 ( -0.760 0.760 11.202) 11.254 2.349 ( 2.759 -2.759 21.048) 21.406 5.194 ( -24.955 24.955 23.409) 42.350 10.612 ( 0.313 -0.313 -3.292) 3.321 10.639 ( -0.273 0.273 -0.418) 0.570 11.256 ( 3.871 -3.871 -1.905) 5.797 ======================= Grid point 23 (15/145) ======================= q-point: ( 0.38 0.06 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 1.97e-04 Number of triplets: 1088 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.369 ( 1.426 -1.426 7.805) 8.061 2.473 ( 5.838 -5.838 18.143) 19.933 5.960 ( -21.128 21.128 16.591) 34.177 10.559 ( -0.723 0.723 -6.509) 6.589 10.640 ( -0.026 0.026 -0.144) 0.149 11.156 ( 4.505 -4.505 1.438) 6.531 ======================= Grid point 24 (16/145) ======================= q-point: ( 0.44 0.06 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 1.97e-04 Number of triplets: 1096 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.400 ( 2.644 -2.644 6.309) 7.334 2.514 ( 7.450 -7.450 16.360) 19.459 6.524 ( -14.782 14.782 8.492) 22.564 10.501 ( -2.473 2.473 -9.572) 10.191 10.636 ( 0.159 -0.159 -0.339) 0.407 11.086 ( 5.097 -5.097 5.757) 9.225 ======================= Grid point 25 (17/145) ======================= q-point: ( 0.50 0.06 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 1.97e-04 Number of triplets: 1088 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.403 ( 3.053 -3.053 5.964) 7.362 2.521 ( 7.781 -7.781 15.765) 19.226 6.807 ( -5.756 5.756 -1.318) 8.246 10.465 ( -4.553 4.553 -10.341) 12.182 10.625 ( 0.118 -0.118 -0.858) 0.874 11.057 ( 4.938 -4.938 9.290) 11.622 ======================= Grid point 26 (18/145) ======================= q-point: (-0.44 0.06 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 1.97e-04 Number of triplets: 1096 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.398 ( 3.231 -3.231 5.574) 7.207 2.525 ( 7.760 -7.760 16.002) 19.404 6.748 ( 4.388 -4.388 -11.467) 13.039 10.479 ( -6.031 6.031 -8.523) 12.058 10.613 ( -0.191 0.191 -1.359) 1.385 11.071 ( 3.886 -3.886 10.710) 12.038 ======================= Grid point 27 (19/145) ======================= q-point: (-0.38 0.06 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 1.97e-04 Number of triplets: 1088 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.375 ( 3.915 -3.915 4.110) 6.895 2.526 ( 8.562 -8.562 16.381) 20.371 6.360 ( 13.215 -13.215 -19.598) 27.081 10.535 ( -5.575 5.575 -5.460) 9.590 10.605 ( -0.657 0.657 -1.497) 1.762 11.121 ( 1.997 -1.997 9.563) 9.971 ======================= Grid point 28 (20/145) ======================= q-point: (-0.31 0.06 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 1.97e-04 Number of triplets: 1096 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.299 ( 5.669 -5.669 1.198) 8.106 2.493 ( 10.988 -10.988 16.184) 22.437 5.717 ( 19.903 -19.903 -24.779) 37.500 10.597 ( -3.438 3.438 -2.257) 5.361 10.610 ( -1.071 1.071 -1.132) 1.891 11.197 ( -0.464 0.464 6.583) 6.616 ======================= Grid point 29 (21/145) ======================= q-point: (-0.25 0.06 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 1.97e-04 Number of triplets: 1088 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.128 ( 8.613 -8.613 -2.633) 12.462 2.376 ( 15.069 -15.069 15.019) 26.071 4.896 ( 25.109 -25.109 -27.284) 44.781 10.628 ( -1.225 1.225 -0.442) 1.788 10.637 ( -1.233 1.233 -0.130) 1.749 11.293 ( -2.706 2.706 3.723) 5.339 ======================= Grid point 30 (22/145) ======================= q-point: (-0.19 0.06 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 1.97e-04 Number of triplets: 1096 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.837 ( 12.394 -12.394 -5.984) 18.521 2.134 ( 20.011 -20.011 12.923) 31.111 3.949 ( 29.753 -29.753 -27.003) 49.997 10.653 ( -0.520 0.520 0.236) 0.773 10.653 ( -0.675 0.675 0.214) 0.978 11.404 ( -3.887 3.887 2.233) 5.934 ======================= Grid point 31 (23/145) ======================= q-point: (-0.12 0.06 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 1.97e-04 Number of triplets: 1088 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.429 ( 16.398 -16.398 -6.594) 24.109 1.752 ( 24.350 -24.350 9.523) 35.729 2.923 ( 34.560 -34.560 -21.548) 53.414 10.657 ( -0.205 0.205 -0.170) 0.336 10.675 ( -0.589 0.589 0.337) 0.899 11.516 ( -3.781 3.781 1.476) 5.548 ======================= Grid point 32 (24/145) ======================= q-point: (-0.06 0.06 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 1.97e-04 Number of triplets: 620 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.963 ( 19.602 -19.602 -0.000) 27.721 1.230 ( 26.280 -26.280 -0.000) 37.166 1.919 ( 39.438 -39.438 -0.000) 55.774 10.664 ( -0.603 0.603 0.000) 0.853 10.686 ( -0.156 0.156 0.000) 0.221 11.602 ( -2.716 2.716 0.000) 3.841 ======================= Grid point 35 (25/145) ======================= q-point: ( 0.12 0.12 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 1.97e-04 Number of triplets: 349 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.579 ( -0.000 0.000 29.986) 29.986 1.579 ( -0.000 0.000 29.986) 29.986 2.588 ( -0.000 0.000 54.242) 54.242 10.632 ( 0.000 -0.000 -1.954) 1.954 10.632 ( 0.000 -0.000 -1.954) 1.954 11.614 ( 0.000 -0.000 -2.333) 2.333 ======================= Grid point 36 (26/145) ======================= q-point: ( 0.19 0.12 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 1.97e-04 Number of triplets: 1088 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.927 ( -1.900 1.900 25.235) 25.378 1.977 ( -4.932 4.932 27.517) 28.387 3.327 ( -11.117 11.117 47.935) 50.448 10.614 ( -0.419 0.419 -1.821) 1.916 10.624 ( -1.101 1.101 -2.029) 2.558 11.546 ( 2.981 -2.981 -3.010) 5.180 ======================= Grid point 37 (27/145) ======================= q-point: ( 0.25 0.12 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 1.97e-04 Number of triplets: 1098 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.222 ( -1.186 1.186 19.270) 19.343 2.390 ( -3.170 3.170 26.468) 26.845 4.149 ( -16.886 16.886 37.749) 44.669 10.610 ( -0.786 0.786 -1.312) 1.720 10.622 ( -0.575 0.575 -2.417) 2.550 11.427 ( 3.821 -3.821 -3.108) 6.234 ======================= Grid point 38 (28/145) ======================= q-point: ( 0.31 0.12 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 1.97e-04 Number of triplets: 1088 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.420 ( 0.608 -0.608 14.045) 14.071 2.708 ( 1.850 -1.850 25.640) 25.773 4.951 ( -19.695 19.695 27.651) 39.248 10.582 ( 0.868 -0.868 -4.300) 4.472 10.618 ( -0.859 0.859 -0.742) 1.423 11.318 ( 3.052 -3.052 -1.441) 4.550 ======================= Grid point 39 (29/145) ======================= q-point: ( 0.38 0.12 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 1.97e-04 Number of triplets: 1098 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.525 ( 2.373 -2.373 10.635) 11.152 2.894 ( 6.850 -6.850 24.450) 26.299 5.674 ( -19.672 19.672 18.394) 33.352 10.484 ( 1.450 -1.450 -7.609) 7.881 10.629 ( -0.568 0.568 -0.481) 0.936 11.259 ( 2.419 -2.419 2.053) 3.990 ======================= Grid point 40 (30/145) ======================= q-point: ( 0.44 0.12 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 1.97e-04 Number of triplets: 1088 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.568 ( 3.579 -3.579 9.200) 10.500 2.969 ( 10.140 -10.140 23.297) 27.357 6.255 ( -16.396 16.396 9.241) 24.961 10.357 ( 0.225 -0.225 -10.227) 10.232 10.630 ( -0.092 0.092 -0.698) 0.710 11.247 ( 2.723 -2.723 5.680) 6.862 ======================= Grid point 41 (31/145) ======================= q-point: ( 0.50 0.12 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 1.97e-04 Number of triplets: 1098 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.581 ( 4.251 -4.251 8.972) 10.800 2.982 ( 11.337 -11.337 22.766) 27.846 6.610 ( -9.599 9.599 -0.702) 13.593 10.258 ( -2.433 2.433 -10.620) 11.163 10.617 ( 0.242 -0.242 -1.250) 1.296 11.259 ( 3.304 -3.304 8.387) 9.600 ======================= Grid point 42 (32/145) ======================= q-point: (-0.44 0.12 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 1.97e-04 Number of triplets: 1088 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.580 ( 4.746 -4.746 8.733) 11.014 2.985 ( 11.164 -11.164 23.064) 27.950 6.660 ( -0.354 0.354 -10.939) 10.950 10.238 ( -5.592 5.592 -8.755) 11.798 10.593 ( 0.173 -0.173 -1.787) 1.803 11.284 ( 3.701 -3.701 9.643) 10.972 ======================= Grid point 43 (33/145) ======================= q-point: (-0.38 0.12 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 1.97e-04 Number of triplets: 1098 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.557 ( 5.537 -5.537 7.481) 10.830 3.001 ( 11.037 -11.037 23.756) 28.425 6.384 ( 8.706 -8.706 -19.257) 22.857 10.308 ( -7.588 7.588 -5.977) 12.283 10.572 ( -0.339 0.339 -1.950) 2.008 11.306 ( 3.817 -3.817 9.053) 10.540 ======================= Grid point 44 (34/145) ======================= q-point: (-0.31 0.12 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 1.97e-04 Number of triplets: 1088 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.487 ( 7.040 -7.040 4.911) 11.101 3.011 ( 12.279 -12.279 23.777) 29.443 5.845 ( 15.902 -15.902 -23.919) 32.831 10.432 ( -7.465 7.465 -3.268) 11.052 10.568 ( -1.072 1.072 -1.582) 2.191 11.314 ( 3.290 -3.290 6.727) 8.179 ======================= Grid point 45 (35/145) ======================= q-point: (-0.25 0.12 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 1.97e-04 Number of triplets: 1098 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.337 ( 9.392 -9.392 1.653) 13.385 2.960 ( 15.325 -15.325 21.563) 30.573 5.131 ( 21.481 -21.481 -24.119) 38.790 10.559 ( -5.285 5.285 -0.929) 7.531 10.586 ( -1.646 1.646 -0.856) 2.480 11.317 ( 1.337 -1.337 3.563) 4.034 ======================= Grid point 46 (36/145) ======================= q-point: (-0.19 0.12 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 1.97e-04 Number of triplets: 1088 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.091 ( 12.320 -12.320 -0.743) 17.439 2.775 ( 19.403 -19.403 14.589) 31.078 4.331 ( 26.397 -26.397 -17.634) 41.286 10.620 ( -1.737 1.737 -0.200) 2.465 10.640 ( -1.917 1.917 0.217) 2.719 11.349 ( -1.955 1.955 1.148) 2.994 ======================= Grid point 47 (37/145) ======================= q-point: (-0.12 0.12 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 1.97e-04 Number of triplets: 621 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.766 ( 15.122 -15.122 -0.000) 21.386 2.376 ( 22.898 -22.898 -0.000) 32.382 3.555 ( 31.222 -31.222 -0.000) 44.155 10.655 ( -1.297 1.297 0.000) 1.834 10.658 ( 0.065 -0.065 -0.000) 0.091 11.429 ( -4.086 4.086 0.000) 5.778 ======================= Grid point 52 (38/145) ======================= q-point: ( 0.19 0.19 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 1.97e-04 Number of triplets: 344 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.189 ( -0.000 0.000 22.778) 22.778 2.189 ( -0.000 0.000 22.778) 22.778 3.797 ( -0.000 0.000 50.610) 50.610 10.588 ( 0.000 -0.000 -1.671) 1.671 10.588 ( 0.000 -0.000 -1.671) 1.671 11.541 ( 0.000 -0.000 -4.135) 4.135 ======================= Grid point 53 (39/145) ======================= q-point: ( 0.25 0.19 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 1.97e-04 Number of triplets: 1088 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.429 ( -0.049 0.049 18.101) 18.101 2.519 ( -6.913 6.913 19.395) 21.720 4.407 ( -4.036 4.036 45.562) 45.918 10.579 ( -0.598 0.598 -1.148) 1.426 10.580 ( -0.631 0.631 -1.683) 1.905 11.459 ( 2.353 -2.353 -4.618) 5.692 ======================= Grid point 54 (40/145) ======================= q-point: ( 0.31 0.19 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 1.97e-04 Number of triplets: 1096 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.600 ( 0.914 -0.914 13.429) 13.491 2.907 ( -7.064 7.064 17.945) 20.538 5.009 ( -6.971 6.971 36.725) 38.026 10.556 ( 0.803 -0.803 -3.278) 3.469 10.588 ( -0.990 0.990 -0.563) 1.508 11.354 ( 2.145 -2.145 -3.206) 4.414 ======================= Grid point 55 (41/145) ======================= q-point: ( 0.38 0.19 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 1.97e-04 Number of triplets: 1088 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.700 ( 2.038 -2.038 10.209) 10.608 3.223 ( -1.883 1.883 18.282) 18.475 5.568 ( -9.990 9.990 26.085) 29.666 10.454 ( 3.037 -3.037 -6.637) 7.905 10.606 ( -0.899 0.899 -0.283) 1.302 11.307 ( 0.418 -0.418 0.339) 0.682 ======================= Grid point 56 (42/145) ======================= q-point: ( 0.44 0.19 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 1.97e-04 Number of triplets: 1096 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.751 ( 2.885 -2.885 8.836) 9.733 3.408 ( 4.357 -4.357 19.226) 20.189 6.054 ( -11.244 11.244 15.035) 21.884 10.283 ( 3.173 -3.173 -9.317) 10.342 10.617 ( -0.357 0.357 -0.482) 0.698 11.332 ( -0.155 0.155 3.837) 3.843 ======================= Grid point 57 (43/145) ======================= q-point: ( 0.50 0.19 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 1.97e-04 Number of triplets: 1088 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.777 ( 3.508 -3.508 8.653) 9.974 3.481 ( 8.554 -8.554 20.156) 23.507 6.402 ( -8.693 8.693 4.006) 12.930 10.121 ( 0.857 -0.857 -9.798) 9.873 10.609 ( 0.296 -0.296 -1.025) 1.108 11.389 ( 0.485 -0.485 6.196) 6.234 ======================= Grid point 58 (44/145) ======================= q-point: (-0.44 0.19 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 1.97e-04 Number of triplets: 1096 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.788 ( 4.199 -4.199 8.488) 10.359 3.500 ( 10.018 -10.018 21.118) 25.430 6.517 ( -2.204 2.204 -6.640) 7.335 10.039 ( -2.980 2.980 -8.049) 9.085 10.583 ( 0.628 -0.628 -1.568) 1.803 11.444 ( 1.560 -1.560 7.272) 7.600 ======================= Grid point 60 (45/145) ======================= q-point: (-0.38 0.19 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 1.97e-04 Number of triplets: 1088 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.773 ( 5.231 -5.231 7.382) 10.451 3.517 ( 9.897 -9.897 21.806) 25.911 6.346 ( 5.921 -5.921 -15.000) 17.179 10.075 ( -6.622 6.622 -5.271) 10.746 10.550 ( 0.367 -0.367 -1.751) 1.827 11.477 ( 2.765 -2.765 6.843) 7.882 ======================= Grid point 61 (46/145) ======================= q-point: (-0.31 0.19 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 1.97e-04 Number of triplets: 1096 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.709 ( 6.753 -6.753 5.055) 10.806 3.537 ( 10.078 -10.078 20.709) 25.140 5.926 ( 13.084 -13.084 -18.465) 26.141 10.208 ( -8.524 8.524 -2.803) 12.376 10.532 ( -0.425 0.425 -1.400) 1.524 11.470 ( 3.828 -3.828 4.974) 7.352 ======================= Grid point 62 (47/145) ======================= q-point: (-0.25 0.19 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 1.97e-04 Number of triplets: 1088 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.572 ( 8.719 -8.719 2.104) 12.508 3.498 ( 11.961 -11.961 14.602) 22.346 5.361 ( 18.565 -18.565 -14.426) 29.957 10.385 ( -8.373 8.373 -0.964) 11.881 10.540 ( -1.348 1.348 -0.671) 2.021 11.419 ( 3.991 -3.991 2.317) 6.101 ======================= Grid point 63 (48/145) ======================= q-point: (-0.19 0.19 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 1.97e-04 Number of triplets: 620 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.358 ( 10.787 -10.787 -0.000) 15.255 3.275 ( 15.636 -15.636 -0.000) 22.112 4.791 ( 22.758 -22.758 -0.000) 32.184 10.550 ( -5.946 5.946 0.000) 8.408 10.575 ( -1.884 1.884 0.000) 2.665 11.358 ( 2.003 -2.003 -0.000) 2.832 ======================= Grid point 70 (49/145) ======================= q-point: ( 0.25 0.25 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 1.97e-04 Number of triplets: 349 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.619 ( -0.000 0.000 14.548) 14.548 2.619 ( -0.000 0.000 14.548) 14.548 4.906 ( -0.000 0.000 45.583) 45.583 10.561 ( 0.000 -0.000 -0.616) 0.616 10.561 ( 0.000 -0.000 -0.616) 0.616 11.421 ( 0.000 -0.000 -6.293) 6.293 ======================= Grid point 71 (50/145) ======================= q-point: ( 0.31 0.25 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 1.97e-04 Number of triplets: 1088 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.757 ( 0.543 -0.543 10.549) 10.577 2.867 ( -8.293 8.293 10.977) 16.064 5.406 ( 0.326 -0.326 40.877) 40.879 10.549 ( 0.807 -0.807 -1.051) 1.552 10.565 ( -0.626 0.626 -0.023) 0.886 11.334 ( 0.692 -0.692 -6.166) 6.243 ======================= Grid point 72 (51/145) ======================= q-point: ( 0.38 0.25 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 1.97e-04 Number of triplets: 1098 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.841 ( 1.110 -1.110 7.638) 7.798 3.213 ( -10.844 10.844 8.986) 17.775 5.822 ( 0.672 -0.672 33.420) 33.434 10.470 ( 3.789 -3.789 -4.230) 6.827 10.585 ( -0.862 0.862 0.276) 1.250 11.283 ( -1.306 1.306 -2.904) 3.442 ======================= Grid point 73 (52/145) ======================= q-point: ( 0.44 0.25 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 1.97e-04 Number of triplets: 1088 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.890 ( 1.454 -1.454 6.395) 6.717 3.535 ( -7.512 7.512 9.056) 13.959 6.146 ( -0.257 0.257 23.820) 23.823 10.287 ( 5.544 -5.544 -7.565) 10.895 10.605 ( -0.521 0.521 0.107) 0.745 11.325 ( -2.901 2.901 1.085) 4.243 ======================= Grid point 74 (53/145) ======================= q-point: ( 0.50 0.25 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 1.97e-04 Number of triplets: 1098 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.926 ( 1.765 -1.765 6.273) 6.751 3.753 ( -1.553 1.553 10.669) 10.893 6.375 ( -0.971 0.971 12.723) 12.797 10.074 ( 4.248 -4.248 -8.467) 10.382 10.607 ( 0.209 -0.209 -0.400) 0.497 11.420 ( -2.640 2.640 3.549) 5.152 ======================= Grid point 75 (54/145) ======================= q-point: ( 0.56 0.25 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 1.97e-04 Number of triplets: 1088 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.951 ( 2.403 -2.403 6.140) 7.018 3.863 ( 3.298 -3.298 12.601) 13.436 6.462 ( 1.058 -1.058 1.626) 2.209 9.924 ( 0.628 -0.628 -6.957) 7.014 10.586 ( 0.883 -0.883 -0.909) 1.545 11.515 ( -1.366 1.366 4.544) 4.937 ======================= Grid point 76 (55/145) ======================= q-point: (-0.38 0.25 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 1.97e-04 Number of triplets: 1098 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.949 ( 3.570 -3.570 5.080) 7.162 3.908 ( 5.542 -5.542 13.286) 15.426 6.351 ( 6.035 -6.035 -6.616) 10.799 9.897 ( -3.845 3.845 -4.191) 6.866 10.551 ( 1.054 -1.054 -1.075) 1.837 11.579 ( 0.389 -0.389 4.141) 4.177 ======================= Grid point 77 (56/145) ======================= q-point: (-0.31 0.25 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 1.97e-04 Number of triplets: 1088 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.895 ( 5.229 -5.229 2.847) 7.924 3.910 ( 6.394 -6.394 10.207) 13.636 6.053 ( 11.635 -11.635 -8.170) 18.371 9.995 ( -7.293 7.293 -1.705) 10.454 10.520 ( 0.533 -0.533 -0.725) 1.045 11.586 ( 2.322 -2.322 2.452) 4.098 ======================= Grid point 78 (57/145) ======================= q-point: (-0.25 0.25 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 1.97e-04 Number of triplets: 621 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.769 ( 7.115 -7.115 -0.000) 10.062 3.813 ( 8.202 -8.202 -0.000) 11.599 5.676 ( 15.870 -15.870 -0.000) 22.444 10.176 ( -8.863 8.863 0.000) 12.534 10.515 ( -0.451 0.451 0.000) 0.638 11.528 ( 3.876 -3.876 -0.000) 5.482 ======================= Grid point 87 (58/145) ======================= q-point: ( 0.31 0.31 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 1.97e-04 Number of triplets: 344 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.864 ( -0.000 0.000 7.050) 7.050 2.864 ( -0.000 0.000 7.050) 7.050 5.882 ( -0.000 0.000 38.921) 38.921 10.561 ( -0.000 0.000 0.570) 0.570 10.561 ( -0.000 0.000 0.570) 0.570 11.253 ( 0.000 -0.000 -8.260) 8.260 ======================= Grid point 88 (59/145) ======================= q-point: ( 0.38 0.31 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 1.97e-04 Number of triplets: 1088 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.925 ( 0.255 -0.255 4.412) 4.427 3.038 ( -8.984 8.984 4.263) 13.402 6.271 ( 2.920 -2.920 33.830) 34.081 10.527 ( 3.579 -3.579 -1.088) 5.177 10.576 ( -0.481 0.481 0.873) 1.107 11.183 ( -2.359 2.359 -6.627) 7.419 ======================= Grid point 89 (60/145) ======================= q-point: ( 0.44 0.31 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 1.97e-04 Number of triplets: 1096 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.963 ( 0.121 -0.121 3.317) 3.322 3.342 ( -13.033 13.033 2.738) 18.634 6.521 ( 5.524 -5.524 26.706) 27.825 10.361 ( 7.125 -7.125 -5.123) 11.304 10.598 ( -0.481 0.481 0.720) 0.991 11.225 ( -5.246 5.246 -1.977) 7.677 ======================= Grid point 90 (61/145) ======================= q-point: ( 0.50 0.31 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 1.97e-04 Number of triplets: 1088 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 3.000 ( -0.020 0.020 3.308) 3.308 3.663 ( -11.524 11.524 2.771) 16.532 6.635 ( 6.783 -6.783 17.828) 20.245 10.120 ( 7.165 -7.165 -6.591) 12.088 10.609 ( 0.036 -0.036 0.242) 0.248 11.351 ( -5.579 5.579 0.998) 7.952 ======================= Grid point 91 (62/145) ======================= q-point: ( 0.56 0.31 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 1.97e-04 Number of triplets: 1096 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 3.036 ( 0.357 -0.357 3.249) 3.288 3.914 ( -6.677 6.677 3.870) 10.205 6.621 ( 7.339 -7.339 8.077) 13.151 9.912 ( 4.429 -4.429 -5.269) 8.184 10.600 ( 0.783 -0.783 -0.230) 1.131 11.486 ( -4.382 4.382 2.064) 6.532 ======================= Grid point 92 (63/145) ======================= q-point: (-0.38 0.31 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 1.97e-04 Number of triplets: 1088 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 3.049 ( 1.491 -1.491 2.217) 3.060 4.054 ( -1.462 1.462 4.094) 4.587 6.486 ( 8.484 -8.484 0.541) 12.011 9.813 ( 0.080 -0.080 -2.531) 2.533 10.571 ( 1.307 -1.307 -0.363) 1.883 11.588 ( -2.406 2.406 1.654) 3.783 ======================= Grid point 93 (64/145) ======================= q-point: (-0.31 0.31 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 1.97e-04 Number of triplets: 620 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 3.009 ( 3.252 -3.252 -0.000) 4.599 4.068 ( 2.655 -2.655 -0.000) 3.755 6.265 ( 10.238 -10.238 -0.000) 14.479 9.849 ( -4.261 4.261 0.000) 6.026 10.538 ( 1.236 -1.236 -0.000) 1.749 11.627 ( -0.019 0.019 0.000) 0.027 ======================= Grid point 104 (65/145) ======================= q-point: ( 0.38 0.38 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 1.97e-04 Number of triplets: 349 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.962 ( -0.000 0.000 1.917) 1.917 2.962 ( -0.000 0.000 1.917) 1.917 6.679 ( -0.000 0.000 29.854) 29.854 10.583 ( -0.000 0.000 1.177) 1.177 10.583 ( -0.000 0.000 1.177) 1.177 11.051 ( 0.000 -0.000 -8.875) 8.875 ======================= Grid point 105 (66/145) ======================= q-point: ( 0.44 0.38 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 1.97e-04 Number of triplets: 1088 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.981 ( -0.452 0.452 0.890) 1.096 3.087 ( -9.243 9.243 0.553) 13.084 6.938 ( 4.383 -4.383 23.489) 24.293 10.491 ( 7.470 -7.470 -2.079) 10.766 10.599 ( -0.253 0.253 1.033) 1.094 11.047 ( -6.534 6.534 -4.763) 10.396 ======================= Grid point 106 (67/145) ======================= q-point: ( 0.50 0.38 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 1.97e-04 Number of triplets: 1098 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 3.009 ( -1.096 1.096 0.966) 1.827 3.368 ( -13.973 13.973 0.110) 19.761 7.016 ( 8.185 -8.185 15.503) 19.348 10.249 ( 9.284 -9.284 -4.136) 13.765 10.614 ( -0.087 0.087 0.570) 0.583 11.193 ( -7.994 7.994 -0.870) 11.339 ======================= Grid point 107 (68/145) ======================= q-point: ( 0.56 0.38 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 1.97e-04 Number of triplets: 1088 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 3.049 ( -1.161 1.161 0.995) 1.920 3.694 ( -13.306 13.306 0.370) 18.821 6.927 ( 10.376 -10.376 6.813) 16.178 10.006 ( 7.736 -7.736 -2.782) 11.289 10.614 ( 0.434 -0.434 0.117) 0.625 11.367 ( -7.009 7.009 0.394) 9.920 ======================= Grid point 108 (69/145) ======================= q-point: (-0.38 0.38 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 1.97e-04 Number of triplets: 621 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 3.074 ( -0.250 0.250 0.000) 0.353 3.955 ( -8.539 8.539 0.000) 12.076 6.719 ( 10.468 -10.468 -0.000) 14.805 9.849 ( 4.314 -4.314 -0.000) 6.101 10.597 ( 1.022 -1.022 -0.000) 1.445 11.511 ( -5.006 5.006 0.000) 7.079 ======================= Grid point 123 (70/145) ======================= q-point: ( 0.44 0.44 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 1.97e-04 Number of triplets: 344 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.977 ( 0.000 -0.000 -0.145) 0.145 2.977 ( 0.000 -0.000 -0.145) 0.145 7.227 ( -0.000 0.000 16.979) 16.979 10.608 ( -0.000 0.000 0.900) 0.900 10.608 ( -0.000 0.000 0.900) 0.900 10.869 ( 0.000 -0.000 -6.337) 6.337 ======================= Grid point 124 (71/145) ======================= q-point: ( 0.50 0.44 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 1.97e-04 Number of triplets: 1088 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.986 ( -1.018 1.018 -0.064) 1.441 3.086 ( -9.310 9.310 -0.227) 13.168 7.317 ( 5.059 -5.059 8.699) 11.263 10.444 ( 10.147 -10.147 -1.457) 14.423 10.618 ( -0.088 0.088 0.447) 0.464 10.975 ( -9.406 9.406 -1.514) 13.388 ======================= Grid point 125 (72/145) ======================= q-point: (-0.44 -0.56 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 1.97e-04 Number of triplets: 620 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 3.019 ( -1.631 1.631 0.000) 2.306 3.366 ( -14.215 14.215 0.000) 20.104 7.200 ( 9.058 -9.058 -0.000) 12.810 10.196 ( 9.923 -9.923 -0.000) 14.034 10.621 ( 0.078 -0.078 -0.000) 0.110 11.183 ( -8.902 8.902 0.000) 12.589 ======================= Grid point 143 (73/145) ======================= q-point: (-0.50 -0.50 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 1.97e-04 Number of triplets: 205 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.973 ( -0.000 0.000 0.000) 0.000 2.973 ( -0.000 0.000 0.000) 0.000 7.427 ( -0.000 0.000 0.000) 0.000 10.619 ( -0.000 0.000 0.000) 0.000 10.619 ( -0.000 0.000 0.000) 0.000 10.790 ( -0.000 0.000 0.000) 0.000 ======================= Grid point 304 (74/145) ======================= q-point: ( 0.19 0.12 0.06) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 1.97e-04 Number of triplets: 1088 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.564 ( -0.000 2.121 28.451) 28.530 1.853 ( -0.000 20.521 26.386) 33.426 2.903 ( -0.000 23.867 44.610) 50.593 10.643 ( 0.000 0.830 -1.234) 1.487 10.654 ( 0.000 1.203 -2.156) 2.469 11.544 ( 0.000 -5.135 -2.554) 5.736 ======================= Grid point 305 (75/145) ======================= q-point: ( 0.25 0.12 0.06) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 1.97e-04 Number of triplets: 2048 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.920 ( -3.605 2.349 23.557) 23.947 2.314 ( 9.791 19.402 23.357) 31.904 3.749 ( -16.292 23.350 36.654) 46.413 10.633 ( -0.001 0.596 -2.125) 2.207 10.649 ( -0.176 0.698 -1.255) 1.447 11.439 ( 1.553 -5.259 -2.924) 6.214 ======================= Grid point 306 (76/145) ======================= q-point: ( 0.31 0.12 0.06) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 1.97e-04 Number of triplets: 2048 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.216 ( -1.748 1.207 18.304) 18.427 2.615 ( 15.399 13.850 21.112) 29.574 4.619 ( -23.093 22.392 28.286) 42.835 10.610 ( -0.613 -0.800 -2.650) 2.835 10.632 ( 0.179 -0.565 -1.820) 1.914 11.337 ( 2.636 -3.056 -1.731) 4.391 ======================= Grid point 307 (77/145) ======================= q-point: ( 0.38 0.12 0.06) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 1.97e-04 Number of triplets: 2048 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.405 ( 2.059 0.384 13.587) 13.747 2.775 ( 17.950 7.435 19.342) 27.415 5.424 ( -24.272 20.227 20.629) 37.734 10.545 ( -0.428 -2.535 -6.201) 6.713 10.611 ( -1.694 -1.854 -0.769) 2.626 11.273 ( 4.683 -0.174 1.075) 4.808 ======================= Grid point 308 (78/145) ======================= q-point: ( 0.44 0.12 0.06) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 1.97e-04 Number of triplets: 2048 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.499 ( 5.513 0.106 10.387) 11.760 2.833 ( 18.778 2.567 18.273) 26.327 6.095 ( -21.611 16.055 12.845) 29.829 10.436 ( -2.629 -3.285 -9.250) 10.162 10.606 ( -2.092 -2.150 -0.036) 3.000 11.242 ( 7.102 1.231 3.982) 8.235 ======================= Grid point 309 (79/145) ======================= q-point: ( 0.50 0.12 0.06) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 1.97e-04 Number of triplets: 2048 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.533 ( 7.575 0.054 8.944) 11.721 2.839 ( 18.650 0.309 17.911) 25.859 6.557 ( -15.376 9.189 3.905) 18.333 10.335 ( -5.600 -2.349 -10.148) 11.826 10.607 ( -1.614 -1.413 -0.016) 2.145 11.226 ( 8.370 1.013 6.310) 10.530 ======================= Grid point 310 (80/145) ======================= q-point: (-0.44 0.12 0.06) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 1.97e-04 Number of triplets: 1032 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.540 ( 8.415 0.000 8.415) 11.901 2.835 ( 18.161 -0.000 18.161) 25.683 6.725 ( -6.159 0.000 -6.159) 8.710 10.292 ( -8.557 0.000 -8.557) 12.102 10.608 ( -0.706 0.000 -0.706) 0.998 11.219 ( 7.950 0.000 7.950) 11.243 ======================= Grid point 322 (81/145) ======================= q-point: ( 0.25 0.19 0.06) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 1.97e-04 Number of triplets: 1096 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.176 ( -0.000 -0.636 23.866) 23.874 2.401 ( -0.000 16.641 20.664) 26.532 3.934 ( -0.000 11.577 44.498) 45.979 10.598 ( 0.000 0.578 -2.214) 2.289 10.614 ( -0.000 1.821 -1.523) 2.375 11.476 ( 0.000 -4.927 -3.412) 5.993 ======================= Grid point 323 (82/145) ======================= q-point: ( 0.31 0.19 0.06) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 1.97e-04 Number of triplets: 2048 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.429 ( 0.292 -0.031 19.600) 19.603 2.794 ( 3.351 15.530 17.863) 23.905 4.593 ( -9.298 12.009 36.483) 39.518 10.578 ( -0.665 -0.448 -2.423) 2.552 10.610 ( 0.134 0.645 -2.117) 2.217 11.378 ( 1.604 -3.487 -2.399) 4.526 ======================= Grid point 324 (83/145) ======================= q-point: ( 0.38 0.19 0.06) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 1.97e-04 Number of triplets: 2048 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.605 ( 3.928 0.598 14.721) 15.247 3.078 ( 7.579 8.207 18.418) 21.542 5.249 ( -15.498 13.421 26.535) 33.532 10.511 ( 0.915 -3.316 -5.934) 6.859 10.596 ( -1.640 -0.792 -0.964) 2.060 11.324 ( 2.486 0.296 0.365) 2.530 ======================= Grid point 325 (84/145) ======================= q-point: ( 0.44 0.19 0.06) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 1.97e-04 Number of triplets: 2048 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.699 ( 7.068 0.978 11.424) 13.469 3.234 ( 11.578 0.626 19.499) 22.686 5.848 ( -17.596 13.477 16.511) 27.638 10.363 ( 0.455 -4.876 -9.056) 10.295 10.600 ( -2.081 -1.367 -0.174) 2.496 11.328 ( 3.645 2.317 3.218) 5.386 ======================= Grid point 326 (85/145) ======================= q-point: ( 0.50 0.19 0.06) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 1.97e-04 Number of triplets: 2048 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.740 ( 8.890 0.976 10.109) 13.497 3.290 ( 14.196 -4.021 20.180) 24.998 6.314 ( -15.154 10.322 6.489) 19.450 10.206 ( -1.775 -3.582 -10.151) 10.910 10.604 ( -1.345 -1.237 -0.172) 1.835 11.355 ( 4.541 1.743 5.380) 7.253 ======================= Grid point 327 (86/145) ======================= q-point: ( 0.56 0.19 0.06) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 1.97e-04 Number of triplets: 2048 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.755 ( 9.843 0.620 9.757) 13.874 3.298 ( 15.056 -5.538 20.751) 26.229 6.552 ( -8.434 3.660 -3.834) 9.961 10.109 ( -5.038 -0.203 -8.929) 10.255 10.597 ( -0.159 -0.481 -0.811) 0.956 11.383 ( 4.671 -0.069 6.899) 8.332 ======================= Grid point 328 (87/145) ======================= q-point: (-0.38 0.19 0.06) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 1.97e-04 Number of triplets: 2048 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.750 ( 10.590 0.001 9.085) 13.953 3.304 ( 14.670 -5.634 21.320) 26.485 6.492 ( 0.800 -4.578 -13.202) 13.996 10.120 ( -8.123 3.803 -6.146) 10.873 10.580 ( 0.628 0.530 -1.593) 1.792 11.402 ( 4.322 -2.084 7.363) 8.789 ======================= Grid point 329 (88/145) ======================= q-point: (-0.31 0.19 0.06) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 1.97e-04 Number of triplets: 2048 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.714 ( 11.870 -0.660 7.288) 13.944 3.316 ( 13.937 -6.789 21.250) 26.304 6.144 ( 10.027 -11.383 -19.186) 24.459 10.230 ( -9.459 6.533 -3.322) 11.967 10.563 ( 0.478 1.380 -1.949) 2.435 11.401 ( 3.909 -3.629 6.358) 8.299 ======================= Grid point 330 (89/145) ======================= q-point: (-0.25 0.19 0.06) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 1.97e-04 Number of triplets: 2048 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.621 ( 14.240 -1.402 4.308) 14.943 3.296 ( 13.666 -10.492 19.116) 25.734 5.591 ( 18.346 -15.450 -20.104) 31.296 10.392 ( -8.645 7.012 -1.174) 11.193 10.560 ( -0.511 1.796 -1.621) 2.472 11.376 ( 3.221 -3.808 4.140) 6.481 ======================= Grid point 331 (90/145) ======================= q-point: (-0.19 0.19 0.06) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 1.97e-04 Number of triplets: 2048 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.448 ( 17.466 -2.433 1.164) 17.673 3.171 ( 14.578 -16.087 12.509) 25.056 4.940 ( 26.152 -17.394 -14.234) 34.483 10.539 ( -5.721 4.013 -0.131) 6.989 10.582 ( -2.025 2.300 -0.641) 3.131 11.349 ( 1.436 -1.336 1.683) 2.584 ======================= Grid point 332 (91/145) ======================= q-point: (-0.12 0.19 0.06) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 1.97e-04 Number of triplets: 1088 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.197 ( 20.777 -3.336 -0.000) 21.043 2.851 ( 17.665 -20.408 -0.000) 26.992 4.299 ( 32.913 -19.334 -0.000) 38.172 10.601 ( -2.933 0.521 0.000) 2.979 10.636 ( -2.174 0.868 0.000) 2.341 11.368 ( -1.364 3.218 0.000) 3.495 ======================= Grid point 339 (92/145) ======================= q-point: ( 0.31 0.25 0.06) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 1.97e-04 Number of triplets: 1088 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.639 ( -0.000 1.322 16.110) 16.164 2.791 ( -0.000 13.809 13.194) 19.099 4.931 ( -0.000 2.581 41.704) 41.783 10.558 ( 0.000 -0.424 -1.239) 1.309 10.578 ( 0.000 0.951 -1.488) 1.765 11.385 ( 0.000 -2.523 -4.552) 5.205 ======================= Grid point 340 (93/145) ======================= q-point: ( 0.38 0.25 0.06) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 1.97e-04 Number of triplets: 2048 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.797 ( 5.019 2.807 12.210) 13.496 3.127 ( -5.108 13.412 11.158) 18.178 5.414 ( -3.256 1.881 34.480) 34.685 10.506 ( 1.458 -3.456 -4.219) 5.645 10.574 ( -1.333 -0.146 -0.537) 1.444 11.326 ( 0.723 0.858 -2.144) 2.420 ======================= Grid point 341 (94/145) ======================= q-point: ( 0.44 0.25 0.06) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 1.97e-04 Number of triplets: 2048 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.880 ( 7.640 3.488 9.239) 12.486 3.433 ( -2.421 7.736 12.088) 14.555 5.841 ( -6.570 3.094 24.789) 25.831 10.350 ( 2.489 -6.575 -7.766) 10.476 10.589 ( -1.789 -0.564 0.257) 1.893 11.342 ( 0.729 3.870 1.050) 4.076 ======================= Grid point 342 (95/145) ======================= q-point: ( 0.50 0.25 0.06) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 1.97e-04 Number of triplets: 2048 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.925 ( 8.779 3.530 8.202) 12.522 3.627 ( 3.260 0.850 14.001) 14.401 6.195 ( -8.290 4.024 13.755) 16.556 10.149 ( 1.474 -6.186 -9.219) 11.200 10.602 ( -0.964 -0.668 0.230) 1.196 11.406 ( 0.906 3.783 3.331) 5.121 ======================= Grid point 343 (96/145) ======================= q-point: ( 0.56 0.25 0.06) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 1.97e-04 Number of triplets: 2048 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.951 ( 9.503 3.124 8.024) 12.824 3.713 ( 7.636 -3.978 15.805) 17.998 6.413 ( -6.077 1.921 2.560) 6.869 9.989 ( -1.346 -2.860 -8.337) 8.916 10.597 ( 0.432 -0.482 -0.366) 0.743 11.475 ( 1.119 1.852 4.741) 5.211 ======================= Grid point 344 (97/145) ======================= q-point: (-0.38 0.25 0.06) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 1.97e-04 Number of triplets: 2048 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.958 ( 10.366 2.209 7.426) 12.941 3.742 ( 9.202 -6.126 16.861) 20.161 6.415 ( 0.258 -3.271 -7.126) 7.845 9.938 ( -5.060 2.014 -5.734) 7.908 10.574 ( 1.459 -0.078 -1.036) 1.791 11.525 ( 1.444 -0.641 5.143) 5.380 ======================= Grid point 345 (98/145) ======================= q-point: (-0.31 0.25 0.06) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 1.97e-04 Number of triplets: 2048 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.927 ( 11.648 0.969 5.717) 13.011 3.753 ( 8.675 -7.456 16.086) 19.739 6.176 ( 8.459 -8.788 -12.471) 17.444 10.015 ( -7.964 6.347 -2.956) 10.604 10.544 ( 1.470 0.463 -1.271) 1.998 11.539 ( 2.102 -3.032 4.263) 5.638 ======================= Grid point 346 (99/145) ======================= q-point: (-0.25 0.25 0.06) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 1.97e-04 Number of triplets: 2048 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.837 ( 13.543 -0.336 2.937) 13.862 3.722 ( 7.830 -10.156 11.209) 17.032 5.768 ( 16.355 -12.340 -10.615) 23.075 10.181 ( -9.034 8.672 -1.006) 12.563 10.528 ( 0.475 1.019 -0.858) 1.415 11.503 ( 2.929 -4.692 2.297) 5.989 ======================= Grid point 347 (100/145) ======================= q-point: (-0.19 0.25 0.06) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 1.97e-04 Number of triplets: 1088 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.673 ( 15.740 -1.638 -0.000) 15.825 3.558 ( 9.188 -14.112 -0.000) 16.839 5.319 ( 22.610 -14.314 -0.000) 26.760 10.379 ( -8.373 8.307 0.000) 11.794 10.540 ( -0.894 1.485 0.000) 1.733 11.425 ( 3.122 -4.545 -0.000) 5.514 ======================= Grid point 356 (101/145) ======================= q-point: ( 0.38 0.31 0.06) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 1.97e-04 Number of triplets: 1096 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.916 ( -0.000 3.973 8.156) 9.072 3.016 ( -0.000 12.301 6.688) 14.001 5.836 ( -0.000 -3.480 36.528) 36.693 10.521 ( 0.000 -3.701 -2.250) 4.331 10.564 ( -0.000 0.138 0.432) 0.453 11.271 ( 0.000 1.920 -5.173) 5.517 ======================= Grid point 357 (102/145) ======================= q-point: ( 0.44 0.31 0.06) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 1.97e-04 Number of triplets: 2048 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.999 ( 6.931 5.640 5.740) 10.621 3.313 ( -9.901 13.899 5.237) 17.851 6.159 ( 0.706 -5.804 29.743) 30.312 10.388 ( 2.750 -8.079 -5.799) 10.318 10.582 ( -1.071 0.024 0.968) 1.444 11.280 ( -0.970 5.699 -1.811) 6.058 ======================= Grid point 358 (103/145) ======================= q-point: ( 0.50 0.31 0.06) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 1.97e-04 Number of triplets: 2048 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 3.041 ( 7.760 6.046 5.049) 11.057 3.632 ( -8.320 11.122 5.443) 14.918 6.373 ( 0.553 -6.313 20.821) 21.764 10.168 ( 3.438 -9.008 -7.747) 12.369 10.603 ( -0.501 0.007 0.865) 0.999 11.366 ( -1.838 6.340 0.920) 6.665 ======================= Grid point 359 (104/145) ======================= q-point: ( 0.56 0.31 0.06) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 1.97e-04 Number of triplets: 2048 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 3.077 ( 8.178 5.873 5.070) 11.273 3.866 ( -3.114 5.531 6.912) 9.384 6.477 ( 0.496 -6.133 10.431) 12.110 9.956 ( 1.794 -6.454 -7.162) 9.806 10.608 ( 0.855 -0.059 0.281) 0.902 11.473 ( -2.011 4.607 2.404) 5.572 ======================= Grid point 360 (105/145) ======================= q-point: (-0.38 0.31 0.06) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 1.97e-04 Number of triplets: 2048 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 3.098 ( 9.000 4.953 4.510) 11.219 3.992 ( 1.604 0.119 8.204) 8.360 6.450 ( 2.672 -7.123 0.881) 7.659 9.836 ( -1.596 -1.666 -4.718) 5.252 10.589 ( 2.070 -0.148 -0.313) 2.099 11.563 ( -1.496 1.969 2.752) 3.700 ======================= Grid point 362 (106/145) ======================= q-point: (-0.31 0.31 0.06) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 1.97e-04 Number of triplets: 2048 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 3.079 ( 10.289 3.345 2.768) 11.167 4.026 ( 3.880 -3.866 6.804) 8.735 6.276 ( 7.432 -9.213 -3.760) 12.420 9.850 ( -5.324 3.528 -1.937) 6.674 10.556 ( 2.421 -0.070 -0.464) 2.466 11.608 ( -0.295 -0.841 1.889) 2.089 ======================= Grid point 363 (107/145) ======================= q-point: (-0.25 0.31 0.06) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 1.97e-04 Number of triplets: 1088 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.995 ( 11.942 1.458 -0.000) 12.030 3.957 ( 4.903 -7.297 -0.000) 8.791 6.013 ( 12.752 -10.880 -0.000) 16.762 9.982 ( -7.930 7.283 0.000) 10.767 10.529 ( 1.735 0.334 -0.000) 1.766 11.589 ( 1.387 -3.314 -0.000) 3.593 ======================= Grid point 374 (108/145) ======================= q-point: ( 0.44 0.38 0.06) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 1.97e-04 Number of triplets: 1088 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 3.033 ( -0.000 5.712 2.567) 6.262 3.114 ( -0.000 12.454 2.186) 12.645 6.590 ( -0.000 -7.299 28.460) 29.381 10.455 ( 0.000 -9.330 -3.455) 9.949 10.587 ( -0.000 0.331 1.343) 1.384 11.158 ( -0.000 7.546 -4.353) 8.711 ======================= Grid point 375 (109/145) ======================= q-point: ( 0.50 0.38 0.06) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 1.97e-04 Number of triplets: 2048 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 3.084 ( 6.439 7.648 2.141) 10.224 3.383 ( -11.149 15.494 1.243) 19.129 6.754 ( 2.913 -10.873 21.167) 23.974 10.251 ( 3.429 -11.749 -5.718) 13.509 10.609 ( -0.009 0.551 1.258) 1.373 11.245 ( -2.825 9.185 -1.187) 9.683 ======================= Grid point 376 (110/145) ======================= q-point: ( 0.56 0.38 0.06) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 1.97e-04 Number of triplets: 2048 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 3.124 ( 6.868 8.086 2.306) 10.857 3.704 ( -10.741 14.241 1.382) 17.891 6.765 ( 4.717 -12.729 12.471) 18.434 10.013 ( 3.735 -10.167 -5.228) 12.027 10.622 ( 1.022 0.555 0.674) 1.344 11.383 ( -4.032 7.670 0.516) 8.680 ======================= Grid point 377 (111/145) ======================= q-point: ( 0.62 0.38 0.06) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 1.97e-04 Number of triplets: 2048 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 3.157 ( 7.523 7.413 1.770) 10.709 3.962 ( -6.355 9.271 1.814) 11.386 6.651 ( 5.604 -12.761 4.095) 14.526 9.837 ( 1.621 -6.152 -2.790) 6.946 10.613 ( 2.148 0.258 0.114) 2.167 11.512 ( -3.806 5.021 0.876) 6.361 ======================= Grid point 378 (112/145) ======================= q-point: (-0.31 0.38 0.06) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 1.97e-04 Number of triplets: 1088 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 3.151 ( 8.736 5.681 -0.000) 10.421 4.087 ( -0.969 2.547 0.000) 2.725 6.459 ( 6.412 -11.277 -0.000) 12.972 9.780 ( -1.840 -1.056 0.000) 2.122 10.585 ( 2.713 -0.078 -0.000) 2.714 11.595 ( -2.446 2.035 0.000) 3.182 ======================= Grid point 391 (113/145) ======================= q-point: ( 0.50 0.44 0.06) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 1.97e-04 Number of triplets: 1096 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 3.062 ( -0.000 7.031 0.503) 7.049 3.133 ( -0.000 12.898 -0.141) 12.899 7.114 ( -0.000 -9.451 16.319) 18.858 10.372 ( 0.000 -13.845 -3.309) 14.235 10.617 ( -0.000 0.690 1.051) 1.257 11.081 ( -0.000 11.828 -2.247) 12.039 ======================= Grid point 392 (114/145) ======================= q-point: ( 0.56 0.44 0.06) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 1.97e-04 Number of triplets: 2048 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 3.113 ( 6.064 9.131 0.573) 10.976 3.391 ( -11.565 16.343 -0.087) 20.021 7.097 ( 3.911 -13.472 7.917) 16.108 10.149 ( 3.703 -13.444 -2.582) 14.182 10.632 ( 0.826 0.962 0.547) 1.381 11.227 ( -4.031 10.773 -0.402) 11.510 ======================= Grid point 393 (115/145) ======================= q-point: (-0.38 -0.56 0.06) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 1.97e-04 Number of triplets: 1088 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 3.150 ( 6.553 8.985 0.000) 11.121 3.717 ( -11.430 15.322 0.000) 19.116 6.914 ( 6.082 -15.036 -0.000) 16.219 9.949 ( 3.739 -10.409 -0.000) 11.060 10.630 ( 1.673 0.772 -0.000) 1.842 11.389 ( -4.886 8.080 0.000) 9.442 ======================= Grid point 410 (116/145) ======================= q-point: (-0.44 -0.50 0.06) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 1.97e-04 Number of triplets: 580 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 3.068 ( -0.000 7.771 0.000) 7.771 3.128 ( -0.000 12.891 0.000) 12.891 7.307 ( 0.000 -10.166 0.000) 10.166 10.329 ( 0.000 -15.307 0.000) 15.307 10.629 ( -0.000 0.853 0.000) 0.853 11.055 ( -0.000 13.187 0.000) 13.187 ======================= Grid point 608 (117/145) ======================= q-point: ( 0.38 0.25 0.12) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 1.97e-04 Number of triplets: 1098 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.660 ( -0.000 0.353 18.391) 18.395 3.178 ( -0.000 18.055 10.858) 21.069 5.052 ( -0.000 8.418 32.218) 33.299 10.523 ( 0.000 -3.485 -4.552) 5.733 10.574 ( 0.000 -1.309 -2.089) 2.465 11.354 ( -0.000 0.834 -0.093) 0.839 ======================= Grid point 609 (118/145) ======================= q-point: ( 0.44 0.25 0.12) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 1.97e-04 Number of triplets: 2048 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.839 ( 3.826 0.462 15.450) 15.923 3.446 ( 5.554 13.489 9.623) 17.476 5.525 ( -8.478 8.015 24.532) 27.165 10.376 ( 0.453 -7.625 -8.103) 11.135 10.557 ( -1.254 -1.213 -0.099) 1.747 11.391 ( 1.511 4.451 1.834) 5.046 ======================= Grid point 610 (119/145) ======================= q-point: ( 0.50 0.25 0.12) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 1.97e-04 Number of triplets: 2052 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.941 ( 7.415 0.858 12.712) 14.741 3.588 ( 10.604 6.583 11.688) 17.099 5.974 ( -12.752 8.018 14.906) 21.192 10.181 ( -0.493 -7.714 -9.382) 12.156 10.566 ( -1.606 -1.192 0.992) 2.232 11.446 ( 3.011 4.711 2.680) 6.200 ======================= Grid point 611 (120/145) ======================= q-point: ( 0.56 0.25 0.12) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 1.97e-04 Number of triplets: 2048 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.990 ( 9.537 0.782 11.332) 14.832 3.639 ( 13.703 1.950 13.743) 19.505 6.311 ( -11.315 5.391 4.777) 13.413 10.018 ( -2.800 -4.813 -8.615) 10.257 10.583 ( -0.943 -0.753 1.106) 1.637 11.485 ( 3.856 2.798 3.249) 5.766 ======================= Grid point 612 (121/145) ======================= q-point: (-0.38 0.25 0.12) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 1.97e-04 Number of triplets: 1034 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 3.004 ( 10.609 0.000 10.609) 15.004 3.648 ( 14.594 0.000 14.594) 20.640 6.439 ( -4.721 0.000 -4.721) 6.677 9.954 ( -5.980 0.000 -5.980) 8.458 10.591 ( 0.246 0.000 0.246) 0.348 11.497 ( 3.795 0.000 3.795) 5.367 ======================= Grid point 626 (122/145) ======================= q-point: ( 0.44 0.31 0.12) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 1.97e-04 Number of triplets: 1088 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 3.008 ( -0.000 3.111 11.459) 11.874 3.367 ( -0.000 16.666 6.120) 17.754 5.766 ( -0.000 -1.454 29.396) 29.432 10.384 ( 0.000 -8.048 -7.113) 10.741 10.561 ( -0.000 -0.442 0.695) 0.824 11.353 ( -0.000 5.066 -0.193) 5.070 ======================= Grid point 627 (123/145) ======================= q-point: ( 0.50 0.31 0.12) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 1.97e-04 Number of triplets: 2048 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 3.126 ( 6.615 4.115 9.282) 12.118 3.630 ( -1.774 12.811 6.617) 14.528 6.057 ( -3.199 -1.965 21.363) 21.691 10.179 ( 0.880 -9.491 -8.708) 12.910 10.576 ( -0.831 -0.463 1.651) 1.905 11.423 ( 0.479 6.256 0.967) 6.349 ======================= Grid point 628 (124/145) ======================= q-point: ( 0.56 0.31 0.12) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 1.97e-04 Number of triplets: 2048 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 3.183 ( 9.341 4.749 8.248) 13.335 3.827 ( 2.249 6.058 8.835) 10.946 6.276 ( -4.946 -1.399 11.305) 12.419 9.974 ( -0.154 -7.328 -8.280) 11.058 10.599 ( -0.202 -0.314 1.698) 1.739 11.496 ( 0.715 4.662 1.658) 5.000 ======================= Grid point 629 (125/145) ======================= q-point: ( 0.62 0.31 0.12) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 1.97e-04 Number of triplets: 2048 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 3.212 ( 10.659 4.181 7.673) 13.783 3.924 ( 6.250 0.346 10.408) 12.145 6.378 ( -2.813 -2.214 1.401) 3.844 9.847 ( -2.849 -2.578 -6.004) 7.129 10.607 ( 1.216 -0.027 0.885) 1.504 11.548 ( 0.642 1.724 2.215) 2.880 ======================= Grid point 630 (126/145) ======================= q-point: (-0.31 0.31 0.12) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 1.97e-04 Number of triplets: 2048 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 3.206 ( 11.676 2.888 6.380) 13.615 3.939 ( 7.501 -3.999 9.815) 12.984 6.313 ( 3.592 -4.251 -5.196) 7.614 9.851 ( -6.138 3.079 -3.001) 7.494 10.591 ( 2.347 0.292 -0.134) 2.369 11.569 ( 0.626 -1.505 2.284) 2.806 ======================= Grid point 631 (127/145) ======================= q-point: (-0.25 0.31 0.12) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 1.97e-04 Number of triplets: 2048 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 3.152 ( 12.881 1.803 3.876) 13.572 3.880 ( 6.398 -8.717 6.097) 12.413 6.098 ( 12.071 -5.414 -5.698) 14.405 9.978 ( -8.429 7.488 -0.802) 11.303 10.563 ( 2.397 0.587 -0.559) 2.530 11.548 ( 1.053 -4.251 1.483) 4.623 ======================= Grid point 632 (128/145) ======================= q-point: (-0.19 0.31 0.12) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 1.97e-04 Number of triplets: 1096 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 3.034 ( 14.514 0.885 -0.000) 14.541 3.721 ( 5.702 -13.203 -0.000) 14.381 5.811 ( 19.789 -5.744 -0.000) 20.606 10.176 ( -9.046 9.293 0.000) 12.969 10.545 ( 1.357 0.871 -0.000) 1.612 11.482 ( 1.747 -5.632 -0.000) 5.897 ======================= Grid point 643 (129/145) ======================= q-point: ( 0.50 0.38 0.12) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 1.97e-04 Number of triplets: 1098 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 3.190 ( -0.000 6.976 4.903) 8.527 3.475 ( -0.000 17.318 3.273) 17.625 6.383 ( -0.000 -9.517 23.642) 25.485 10.212 ( 0.000 -11.091 -7.486) 13.381 10.594 ( -0.000 0.225 1.907) 1.920 11.344 ( -0.000 7.972 -0.552) 7.991 ======================= Grid point 644 (130/145) ======================= q-point: ( 0.56 0.38 0.12) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 1.97e-04 Number of triplets: 2048 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 3.280 ( 7.390 8.090 4.617) 11.890 3.747 ( -5.442 14.964 3.445) 16.291 6.487 ( 0.283 -10.922 15.439) 18.914 9.991 ( 0.962 -10.227 -7.202) 12.545 10.621 ( 0.273 0.401 1.970) 2.029 11.436 ( -0.929 7.049 0.244) 7.114 ======================= Grid point 645 (131/145) ======================= q-point: ( 0.62 0.38 0.12) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 1.97e-04 Number of triplets: 2052 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 3.326 ( 9.593 8.000 4.228) 13.188 3.980 ( -2.311 8.944 4.320) 10.199 6.485 ( 0.658 -10.255 6.493) 12.156 9.816 ( -0.331 -6.357 -5.059) 8.131 10.635 ( 1.636 0.447 1.210) 2.084 11.524 ( -1.555 4.350 0.786) 4.686 ======================= Grid point 646 (132/145) ======================= q-point: (-0.31 0.38 0.12) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 1.97e-04 Number of triplets: 2048 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 3.334 ( 10.900 6.520 2.749) 12.995 4.092 ( 1.860 1.604 3.858) 4.574 6.393 ( 2.885 -8.361 0.142) 8.846 9.752 ( -3.198 -0.876 -2.160) 3.957 10.621 ( 2.921 0.355 0.309) 2.959 11.584 ( -1.519 1.066 0.809) 2.024 ======================= Grid point 647 (133/145) ======================= q-point: (-0.25 0.38 0.12) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 1.97e-04 Number of triplets: 1098 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 3.281 ( 12.033 4.350 -0.000) 12.795 4.059 ( 4.231 -5.176 -0.000) 6.685 6.246 ( 7.393 -6.154 -0.000) 9.619 9.816 ( -6.275 4.297 0.000) 7.605 10.589 ( 3.225 0.318 -0.000) 3.240 11.596 ( -0.581 -2.028 -0.000) 2.109 ======================= Grid point 660 (134/145) ======================= q-point: ( 0.56 0.44 0.12) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 1.97e-04 Number of triplets: 1088 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 3.266 ( 0.000 9.656 2.137) 9.890 3.517 ( -0.000 19.043 0.573) 19.052 6.822 ( -0.000 -14.943 13.785) 20.330 10.059 ( -0.000 -12.693 -5.206) 13.719 10.636 ( 0.000 0.931 1.499) 1.765 11.331 ( -0.000 9.471 -0.490) 9.483 ======================= Grid point 661 (135/145) ======================= q-point: ( 0.62 0.44 0.12) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 1.97e-04 Number of triplets: 2048 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 3.351 ( 7.470 10.268 1.637) 12.802 3.792 ( -6.729 17.307 0.740) 18.584 6.738 ( 1.945 -16.387 5.813) 17.496 9.869 ( 0.871 -10.231 -2.923) 10.675 10.656 ( 1.204 1.016 0.849) 1.789 11.439 ( -1.968 7.299 0.007) 7.560 ======================= Grid point 662 (136/145) ======================= q-point: (-0.31 0.44 0.12) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 1.97e-04 Number of triplets: 1096 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 3.376 ( 9.594 9.132 0.000) 13.245 4.029 ( -3.708 10.725 0.000) 11.347 6.562 ( 2.659 -13.990 -0.000) 14.241 9.756 ( -0.510 -5.804 -0.000) 5.827 10.649 ( 2.471 0.742 -0.000) 2.580 11.533 ( -2.503 4.203 0.000) 4.892 ======================= Grid point 679 (137/145) ======================= q-point: (-0.38 -0.50 0.12) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 1.97e-04 Number of triplets: 589 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 3.292 ( -0.000 10.675 0.000) 10.675 3.519 ( -0.000 19.824 0.000) 19.824 6.986 ( 0.000 -16.917 0.000) 16.917 9.996 ( 0.000 -13.105 0.000) 13.105 10.655 ( -0.000 1.237 0.000) 1.237 11.324 ( -0.000 9.904 0.000) 9.904 ======================= Grid point 913 (138/145) ======================= q-point: ( 0.56 0.38 0.19) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 1.97e-04 Number of triplets: 1088 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 3.307 ( -0.000 2.387 9.058) 9.367 3.843 ( -0.000 13.435 4.935) 14.313 6.215 ( -0.000 -3.686 15.091) 15.534 9.973 ( -0.000 -9.052 -8.278) 12.266 10.595 ( 0.000 -0.150 2.727) 2.731 11.505 ( -0.000 5.731 0.322) 5.740 ======================= Grid point 914 (139/145) ======================= q-point: ( 0.62 0.38 0.19) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 1.97e-04 Number of triplets: 2048 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 3.400 ( 4.686 1.406 8.341) 9.669 4.021 ( 2.097 7.902 5.514) 9.861 6.318 ( -1.705 -2.481 7.106) 7.718 9.805 ( -0.865 -5.486 -6.286) 8.388 10.626 ( 0.403 -0.021 2.716) 2.746 11.558 ( 0.203 3.304 -0.064) 3.311 ======================= Grid point 915 (140/145) ======================= q-point: (-0.31 0.38 0.19) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 1.97e-04 Number of triplets: 1032 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 3.429 ( 7.070 0.000 7.070) 9.999 4.087 ( 4.953 0.000 4.953) 7.004 6.356 ( 0.545 0.000 0.545) 0.771 9.740 ( -3.338 0.000 -3.338) 4.721 10.640 ( 1.658 0.000 1.658) 2.344 11.575 ( 0.036 0.000 0.036) 0.051 ======================= Grid point 931 (141/145) ======================= q-point: ( 0.62 0.44 0.19) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 1.97e-04 Number of triplets: 1096 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 3.459 ( -0.000 6.159 4.378) 7.557 3.935 ( -0.000 15.496 2.758) 15.740 6.491 ( -0.000 -12.007 8.482) 14.701 9.813 ( -0.000 -8.200 -5.217) 9.719 10.655 ( 0.000 0.578 2.115) 2.193 11.504 ( -0.000 5.437 -0.223) 5.442 ======================= Grid point 932 (142/145) ======================= q-point: ( 0.69 0.44 0.19) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 1.97e-04 Number of triplets: 2048 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 3.530 ( 5.047 4.356 2.910) 7.275 4.114 ( 0.207 8.562 2.201) 8.843 6.426 ( 0.474 -8.472 2.319) 8.796 9.703 ( -1.054 -3.849 -2.373) 4.643 10.673 ( 1.324 0.431 1.172) 1.820 11.553 ( -0.826 2.557 -0.168) 2.693 ======================= Grid point 933 (143/145) ======================= q-point: (-0.25 0.44 0.19) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 1.97e-04 Number of triplets: 1088 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 3.512 ( 7.389 1.963 -0.000) 7.645 4.148 ( 3.129 -1.772 -0.000) 3.596 6.359 ( 2.741 -1.880 -0.000) 3.323 9.701 ( -3.548 1.287 0.000) 3.774 10.660 ( 2.557 0.140 -0.000) 2.561 11.575 ( -0.978 -0.632 0.000) 1.165 ======================= Grid point 948 (144/145) ======================= q-point: (-0.31 -0.50 0.19) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 1.97e-04 Number of triplets: 580 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 3.511 ( -0.000 7.407 0.000) 7.407 3.966 ( -0.000 16.976 0.000) 16.976 6.591 ( 0.000 -15.455 0.000) 15.455 9.751 ( 0.000 -7.694 0.000) 7.694 10.681 ( -0.000 0.900 0.000) 0.900 11.501 ( -0.000 5.266 0.000) 5.266 ======================= Grid point 1216 (145/145) ======================= q-point: (-0.25 -0.50 0.25) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 1.97e-04 Number of triplets: 299 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 3.600 ( -0.000 -0.000 0.000) 0.000 4.187 ( 0.000 -0.000 0.000) 0.000 6.388 ( -0.000 0.000 0.000) 0.000 9.659 ( -0.000 -0.000 0.000) 0.000 10.692 ( 0.000 -0.000 0.000) 0.000 11.562 ( -0.000 -0.000 0.000) 0.000 =================== 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 3/24576 10.0 3155.723 3155.723 3155.723 0.000 -0.000 -0.000 3/24576 20.0 2212.061 2212.061 2212.061 0.000 -0.000 -0.000 3/24576 30.0 1403.471 1403.471 1403.471 0.000 -0.000 -0.000 3/24576 40.0 1147.597 1147.597 1147.597 0.000 -0.000 -0.000 3/24576 50.0 981.093 981.093 981.093 0.000 -0.000 -0.000 3/24576 60.0 838.773 838.773 838.773 0.000 -0.000 -0.000 3/24576 70.0 709.948 709.948 709.948 0.000 -0.000 -0.000 3/24576 80.0 599.217 599.217 599.217 0.000 -0.000 -0.000 3/24576 90.0 509.574 509.574 509.574 0.000 -0.000 -0.000 3/24576 100.0 439.190 439.190 439.190 0.000 -0.000 -0.000 3/24576 110.0 384.248 384.248 384.248 0.000 -0.000 -0.000 3/24576 120.0 341.031 341.031 341.031 0.000 -0.000 -0.000 3/24576 130.0 306.564 306.564 306.564 0.000 -0.000 -0.000 3/24576 140.0 278.634 278.634 278.634 0.000 -0.000 -0.000 3/24576 150.0 255.634 255.634 255.634 0.000 -0.000 -0.000 3/24576 160.0 236.405 236.405 236.405 0.000 -0.000 -0.000 3/24576 170.0 220.101 220.101 220.101 0.000 -0.000 -0.000 3/24576 180.0 206.102 206.102 206.102 0.000 -0.000 -0.000 3/24576 190.0 193.946 193.946 193.946 0.000 -0.000 -0.000 3/24576 200.0 183.285 183.285 183.285 0.000 -0.000 -0.000 3/24576 210.0 173.850 173.850 173.850 0.000 -0.000 -0.000 3/24576 220.0 165.435 165.435 165.435 0.000 -0.000 -0.000 3/24576 230.0 157.876 157.876 157.876 0.000 -0.000 -0.000 3/24576 240.0 151.042 151.042 151.042 0.000 -0.000 -0.000 3/24576 250.0 144.831 144.831 144.831 0.000 -0.000 -0.000 3/24576 260.0 139.156 139.156 139.156 0.000 -0.000 -0.000 3/24576 270.0 133.946 133.946 133.946 0.000 -0.000 -0.000 3/24576 280.0 129.146 129.146 129.146 0.000 -0.000 -0.000 3/24576 290.0 124.704 124.704 124.704 0.000 -0.000 -0.000 3/24576 300.0 120.582 120.582 120.582 0.000 -0.000 -0.000 3/24576 310.0 116.743 116.743 116.743 0.000 -0.000 -0.000 3/24576 320.0 113.158 113.158 113.158 0.000 -0.000 -0.000 3/24576 330.0 109.801 109.801 109.801 0.000 -0.000 -0.000 3/24576 340.0 106.650 106.650 106.650 0.000 -0.000 -0.000 3/24576 350.0 103.686 103.686 103.686 0.000 -0.000 -0.000 3/24576 360.0 100.892 100.892 100.892 0.000 -0.000 -0.000 3/24576 370.0 98.253 98.253 98.253 0.000 -0.000 -0.000 3/24576 380.0 95.756 95.756 95.756 0.000 -0.000 -0.000 3/24576 390.0 93.390 93.390 93.390 0.000 -0.000 -0.000 3/24576 400.0 91.143 91.143 91.143 0.000 -0.000 -0.000 3/24576 410.0 89.007 89.007 89.007 0.000 -0.000 -0.000 3/24576 420.0 86.973 86.973 86.973 0.000 -0.000 -0.000 3/24576 430.0 85.034 85.034 85.034 0.000 -0.000 -0.000 3/24576 440.0 83.183 83.183 83.183 0.000 -0.000 -0.000 3/24576 450.0 81.414 81.414 81.414 0.000 -0.000 -0.000 3/24576 460.0 79.722 79.722 79.722 0.000 -0.000 -0.000 3/24576 470.0 78.101 78.101 78.101 0.000 -0.000 -0.000 3/24576 480.0 76.547 76.547 76.547 0.000 -0.000 -0.000 3/24576 490.0 75.056 75.056 75.056 0.000 -0.000 -0.000 3/24576 500.0 73.624 73.624 73.624 0.000 -0.000 -0.000 3/24576 510.0 72.247 72.247 72.247 0.000 -0.000 -0.000 3/24576 520.0 70.922 70.922 70.922 0.000 -0.000 -0.000 3/24576 530.0 69.647 69.647 69.647 0.000 -0.000 -0.000 3/24576 540.0 68.417 68.417 68.417 0.000 -0.000 -0.000 3/24576 550.0 67.232 67.232 67.232 0.000 -0.000 -0.000 3/24576 560.0 66.088 66.088 66.088 0.000 -0.000 -0.000 3/24576 570.0 64.983 64.983 64.983 0.000 -0.000 -0.000 3/24576 580.0 63.916 63.916 63.916 0.000 -0.000 -0.000 3/24576 590.0 62.884 62.884 62.884 0.000 -0.000 -0.000 3/24576 600.0 61.885 61.885 61.885 0.000 -0.000 -0.000 3/24576 610.0 60.918 60.918 60.918 0.000 -0.000 -0.000 3/24576 620.0 59.982 59.982 59.982 0.000 -0.000 -0.000 3/24576 630.0 59.075 59.075 59.075 0.000 -0.000 -0.000 3/24576 640.0 58.195 58.195 58.195 0.000 -0.000 -0.000 3/24576 650.0 57.342 57.342 57.342 0.000 -0.000 -0.000 3/24576 660.0 56.513 56.513 56.513 0.000 -0.000 -0.000 3/24576 670.0 55.709 55.709 55.709 0.000 -0.000 -0.000 3/24576 680.0 54.928 54.928 54.928 0.000 -0.000 -0.000 3/24576 690.0 54.169 54.169 54.169 0.000 -0.000 -0.000 3/24576 700.0 53.430 53.430 53.430 0.000 -0.000 -0.000 3/24576 710.0 52.712 52.712 52.712 0.000 -0.000 -0.000 3/24576 720.0 52.014 52.014 52.014 0.000 -0.000 -0.000 3/24576 730.0 51.334 51.334 51.334 0.000 -0.000 -0.000 3/24576 740.0 50.671 50.671 50.671 0.000 -0.000 -0.000 3/24576 750.0 50.026 50.026 50.026 0.000 -0.000 -0.000 3/24576 760.0 49.398 49.398 49.398 0.000 -0.000 -0.000 3/24576 770.0 48.785 48.785 48.785 0.000 -0.000 -0.000 3/24576 780.0 48.187 48.187 48.187 0.000 -0.000 -0.000 3/24576 790.0 47.604 47.604 47.604 0.000 -0.000 -0.000 3/24576 800.0 47.035 47.035 47.035 0.000 -0.000 -0.000 3/24576 810.0 46.480 46.480 46.480 0.000 -0.000 -0.000 3/24576 820.0 45.938 45.938 45.938 0.000 -0.000 -0.000 3/24576 830.0 45.409 45.409 45.409 0.000 -0.000 -0.000 3/24576 840.0 44.891 44.891 44.891 0.000 -0.000 -0.000 3/24576 850.0 44.386 44.386 44.386 0.000 -0.000 -0.000 3/24576 860.0 43.892 43.892 43.892 0.000 -0.000 -0.000 3/24576 870.0 43.409 43.409 43.409 0.000 -0.000 -0.000 3/24576 880.0 42.936 42.936 42.936 0.000 -0.000 -0.000 3/24576 890.0 42.474 42.474 42.474 0.000 -0.000 -0.000 3/24576 900.0 42.022 42.022 42.022 0.000 -0.000 -0.000 3/24576 910.0 41.579 41.579 41.579 0.000 -0.000 -0.000 3/24576 920.0 41.146 41.146 41.146 0.000 -0.000 -0.000 3/24576 930.0 40.722 40.722 40.722 0.000 -0.000 -0.000 3/24576 940.0 40.306 40.306 40.306 0.000 -0.000 -0.000 3/24576 950.0 39.899 39.899 39.899 0.000 -0.000 -0.000 3/24576 960.0 39.500 39.500 39.500 0.000 -0.000 -0.000 3/24576 970.0 39.109 39.109 39.109 0.000 -0.000 -0.000 3/24576 980.0 38.726 38.726 38.726 0.000 -0.000 -0.000 3/24576 990.0 38.350 38.350 38.350 0.000 -0.000 -0.000 3/24576 1000.0 37.982 37.982 37.982 0.000 -0.000 -0.000 3/24576 Thermal conductivity related properties were written into "kappa-m161616.hdf5". Summary of calculation was written in "phono3py.yaml". -------------------------[time 2026-01-07 19:10:42]------------------------- _ ___ _ __ __| | / _ \ '_ \ / _` | | __/ | | | (_| | \___|_| |_|\__,_|