----------------------------- ------- calculate fc2 ------- ----------------------------- _ _ __ | |__ ___ _ __ ___ _ __ _ _ | '_ \| '_ \ / _ \| '_ \ / _ \ | '_ \| | | | | |_) | | | | (_) | | | | (_) || |_) | |_| | | .__/|_| |_|\___/|_| |_|\___(_) .__/ \__, | |_| |_| |___/ 2.47.1 -------------------------[time 2026-01-07 18:52:04]------------------------- 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 2.735150275000000 2.735150275000000 b 2.735150275000000 0.000000000000000 2.735150275000000 c 2.735150275000000 2.735150275000000 0.000000000000000 Atomic positions (fractional): *1 Al 0.00000000000000 0.00000000000000 0.00000000000000 26.982 *2 P 0.25000000000000 0.25000000000000 0.25000000000000 30.974 -------------------------------- unit cell --------------------------------- Lattice vectors: a 5.470300550000000 0.000000000000000 0.000000000000000 b 0.000000000000000 5.470300550000000 0.000000000000000 c 0.000000000000000 0.000000000000000 5.470300550000000 Atomic positions (fractional): *1 Al 0.00000000000000 0.00000000000000 0.00000000000000 26.982 > 1 2 Al 0.00000000000000 0.50000000000000 0.50000000000000 26.982 > 1 3 Al 0.50000000000000 0.00000000000000 0.50000000000000 26.982 > 1 4 Al 0.50000000000000 0.50000000000000 0.00000000000000 26.982 > 1 *5 P 0.25000000000000 0.75000000000000 0.75000000000000 30.974 > 2 6 P 0.25000000000000 0.25000000000000 0.25000000000000 30.974 > 2 7 P 0.75000000000000 0.75000000000000 0.25000000000000 30.974 > 2 8 P 0.75000000000000 0.25000000000000 0.75000000000000 30.974 > 2 -------------------------------- super cell -------------------------------- Lattice vectors: a 10.940601100000000 0.000000000000000 0.000000000000000 b 0.000000000000000 10.940601100000000 0.000000000000000 c 0.000000000000000 0.000000000000000 10.940601100000000 Atomic positions (fractional): *1 Al 0.00000000000000 0.00000000000000 0.00000000000000 26.982 > 1 2 Al 0.50000000000000 0.00000000000000 0.00000000000000 26.982 > 1 3 Al 0.00000000000000 0.50000000000000 0.00000000000000 26.982 > 1 4 Al 0.50000000000000 0.50000000000000 0.00000000000000 26.982 > 1 5 Al 0.00000000000000 0.00000000000000 0.50000000000000 26.982 > 1 6 Al 0.50000000000000 0.00000000000000 0.50000000000000 26.982 > 1 7 Al 0.00000000000000 0.50000000000000 0.50000000000000 26.982 > 1 8 Al 0.50000000000000 0.50000000000000 0.50000000000000 26.982 > 1 9 Al 0.00000000000000 0.25000000000000 0.25000000000000 26.982 > 1 10 Al 0.50000000000000 0.25000000000000 0.25000000000000 26.982 > 1 11 Al 0.00000000000000 0.75000000000000 0.25000000000000 26.982 > 1 12 Al 0.50000000000000 0.75000000000000 0.25000000000000 26.982 > 1 13 Al 0.00000000000000 0.25000000000000 0.75000000000000 26.982 > 1 14 Al 0.50000000000000 0.25000000000000 0.75000000000000 26.982 > 1 15 Al 0.00000000000000 0.75000000000000 0.75000000000000 26.982 > 1 16 Al 0.50000000000000 0.75000000000000 0.75000000000000 26.982 > 1 17 Al 0.25000000000000 0.00000000000000 0.25000000000000 26.982 > 1 18 Al 0.75000000000000 0.00000000000000 0.25000000000000 26.982 > 1 19 Al 0.25000000000000 0.50000000000000 0.25000000000000 26.982 > 1 20 Al 0.75000000000000 0.50000000000000 0.25000000000000 26.982 > 1 21 Al 0.25000000000000 0.00000000000000 0.75000000000000 26.982 > 1 22 Al 0.75000000000000 0.00000000000000 0.75000000000000 26.982 > 1 23 Al 0.25000000000000 0.50000000000000 0.75000000000000 26.982 > 1 24 Al 0.75000000000000 0.50000000000000 0.75000000000000 26.982 > 1 25 Al 0.25000000000000 0.25000000000000 0.00000000000000 26.982 > 1 26 Al 0.75000000000000 0.25000000000000 0.00000000000000 26.982 > 1 27 Al 0.25000000000000 0.75000000000000 0.00000000000000 26.982 > 1 28 Al 0.75000000000000 0.75000000000000 0.00000000000000 26.982 > 1 29 Al 0.25000000000000 0.25000000000000 0.50000000000000 26.982 > 1 30 Al 0.75000000000000 0.25000000000000 0.50000000000000 26.982 > 1 31 Al 0.25000000000000 0.75000000000000 0.50000000000000 26.982 > 1 32 Al 0.75000000000000 0.75000000000000 0.50000000000000 26.982 > 1 *33 P 0.12500000000000 0.37500000000000 0.37500000000000 30.974 > 2 34 P 0.62500000000000 0.37500000000000 0.37500000000000 30.974 > 2 35 P 0.12500000000000 0.87500000000000 0.37500000000000 30.974 > 2 36 P 0.62500000000000 0.87500000000000 0.37500000000000 30.974 > 2 37 P 0.12500000000000 0.37500000000000 0.87500000000000 30.974 > 2 38 P 0.62500000000000 0.37500000000000 0.87500000000000 30.974 > 2 39 P 0.12500000000000 0.87500000000000 0.87500000000000 30.974 > 2 40 P 0.62500000000000 0.87500000000000 0.87500000000000 30.974 > 2 41 P 0.12500000000000 0.12500000000000 0.12500000000000 30.974 > 2 42 P 0.62500000000000 0.12500000000000 0.12500000000000 30.974 > 2 43 P 0.12500000000000 0.62500000000000 0.12500000000000 30.974 > 2 44 P 0.62500000000000 0.62500000000000 0.12500000000000 30.974 > 2 45 P 0.12500000000000 0.12500000000000 0.62500000000000 30.974 > 2 46 P 0.62500000000000 0.12500000000000 0.62500000000000 30.974 > 2 47 P 0.12500000000000 0.62500000000000 0.62500000000000 30.974 > 2 48 P 0.62500000000000 0.62500000000000 0.62500000000000 30.974 > 2 49 P 0.37500000000000 0.37500000000000 0.12500000000000 30.974 > 2 50 P 0.87500000000000 0.37500000000000 0.12500000000000 30.974 > 2 51 P 0.37500000000000 0.87500000000000 0.12500000000000 30.974 > 2 52 P 0.87500000000000 0.87500000000000 0.12500000000000 30.974 > 2 53 P 0.37500000000000 0.37500000000000 0.62500000000000 30.974 > 2 54 P 0.87500000000000 0.37500000000000 0.62500000000000 30.974 > 2 55 P 0.37500000000000 0.87500000000000 0.62500000000000 30.974 > 2 56 P 0.87500000000000 0.87500000000000 0.62500000000000 30.974 > 2 57 P 0.37500000000000 0.12500000000000 0.37500000000000 30.974 > 2 58 P 0.87500000000000 0.12500000000000 0.37500000000000 30.974 > 2 59 P 0.37500000000000 0.62500000000000 0.37500000000000 30.974 > 2 60 P 0.87500000000000 0.62500000000000 0.37500000000000 30.974 > 2 61 P 0.37500000000000 0.12500000000000 0.87500000000000 30.974 > 2 62 P 0.87500000000000 0.12500000000000 0.87500000000000 30.974 > 2 63 P 0.37500000000000 0.62500000000000 0.87500000000000 30.974 > 2 64 P 0.87500000000000 0.62500000000000 0.87500000000000 30.974 > 2 ---------------------------------------------------------------------------- NAC parameters were read from "phonopy_mlp_eval_fc2_dataset.yaml.xz". --------------------------- Dielectric constant ---------------------------- 8.3222424 0.0000000 0.0000000 0.0000000 8.3222424 0.0000000 0.0000000 0.0000000 8.3222424 -------------------------- Born effective charges -------------------------- 1 Al 2.2356702 0.0000000 0.0000000 0.0000000 2.2356702 0.0000000 0.0000000 0.0000000 2.2356702 2 P -2.2356702 0.0000000 0.0000000 0.0000000 -2.2356702 0.0000000 0.0000000 0.0000000 -2.2356702 ---------------------------------------------------------------------------- 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: 0.008 Solver: Calculate X.T @ X and X.T @ y (disp @ compr @ eigvecs).T @ (disp @ compr @ eigvecs): 0.010 --------------------------------- Symfc end -------------------------------- Max drift of force constants: 0.00000000 (xx) 0.00000000 (xx) Permutation basis: 192/192 Permutation basis: 852/852 Construct permutation basis matrix. Finding block diagonal structure in projector. Using scipy connected_components. Rank of projector: 42 Number of blocks in projector: 42 Finding block diagonal structure in projector. Using scipy connected_components. Number of blocks in projector (Sum rule): 2 --- Eigsh_solver_block: 1 / 2 --- Block_size: 26 Use standard eigh solver. --- Eigsh_solver_block: 2 / 2 --- Block_size: 16 Use standard eigh solver. Tree of FC basis block matrices: - (42, 40), data: False |-- (16, 16), data: True |-- (26, 24), data: True Max drift after symmetrization by symfc projector: -0.00000000 (yy) -0.00000000 (yy) Force constants are written into "force_constants.hdf5". ---------------------------------------------------------------------------- One of the following run modes may be specified for phonon calculations. - Mesh sampling (MESH, --mesh) - Q-points (QPOINTS, --qpoints) - Band structure (BAND, --band) - Animation (ANIME, --anime) - Modulation (MODULATION, --modulation) - Characters of Irreps (IRREPS, --irreps) - Create displacements (CREATE_DISPLACEMENTS, -d) ---------------------------------------------------------------------------- Summary of calculation was written in "phonopy.yaml". -------------------------[time 2026-01-07 18:52:06]------------------------- _ ___ _ __ __| | / _ \ '_ \ / _` | | __/ | | | (_| | \___|_| |_|\__,_| ---------------------------- ------ calculate fc3 ------- ---------------------------- _ _____ _ __ | |__ ___ _ __ ___|___ / _ __ _ _ | '_ \| '_ \ / _ \| '_ \ / _ \ |_ \| '_ \| | | | | |_) | | | | (_) | | | | (_) |__) | |_) | |_| | | .__/|_| |_|\___/|_| |_|\___/____/| .__/ \__, | |_| |_| |___/ 3.23.0 -------------------------[time 2026-01-07 18:52:06]------------------------- 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 2.735150275000000 2.735150275000000 b 2.735150275000000 0.000000000000000 2.735150275000000 c 2.735150275000000 2.735150275000000 0.000000000000000 Atomic positions (fractional): 1 Al 0.00000000000000 0.00000000000000 0.00000000000000 26.982 2 P 0.25000000000000 0.25000000000000 0.25000000000000 30.974 -------------------------------- supercell --------------------------------- Lattice vectors: a 10.940601100000000 0.000000000000000 0.000000000000000 b 0.000000000000000 10.940601100000000 0.000000000000000 c 0.000000000000000 0.000000000000000 10.940601100000000 Atomic positions (fractional): 1 Al 0.00000000000000 0.00000000000000 0.00000000000000 26.982 > 1 2 Al 0.50000000000000 0.00000000000000 0.00000000000000 26.982 > 1 3 Al 0.00000000000000 0.50000000000000 0.00000000000000 26.982 > 1 4 Al 0.50000000000000 0.50000000000000 0.00000000000000 26.982 > 1 5 Al 0.00000000000000 0.00000000000000 0.50000000000000 26.982 > 1 6 Al 0.50000000000000 0.00000000000000 0.50000000000000 26.982 > 1 7 Al 0.00000000000000 0.50000000000000 0.50000000000000 26.982 > 1 8 Al 0.50000000000000 0.50000000000000 0.50000000000000 26.982 > 1 9 Al 0.00000000000000 0.25000000000000 0.25000000000000 26.982 > 1 10 Al 0.50000000000000 0.25000000000000 0.25000000000000 26.982 > 1 11 Al 0.00000000000000 0.75000000000000 0.25000000000000 26.982 > 1 12 Al 0.50000000000000 0.75000000000000 0.25000000000000 26.982 > 1 13 Al 0.00000000000000 0.25000000000000 0.75000000000000 26.982 > 1 14 Al 0.50000000000000 0.25000000000000 0.75000000000000 26.982 > 1 15 Al 0.00000000000000 0.75000000000000 0.75000000000000 26.982 > 1 16 Al 0.50000000000000 0.75000000000000 0.75000000000000 26.982 > 1 17 Al 0.25000000000000 0.00000000000000 0.25000000000000 26.982 > 1 18 Al 0.75000000000000 0.00000000000000 0.25000000000000 26.982 > 1 19 Al 0.25000000000000 0.50000000000000 0.25000000000000 26.982 > 1 20 Al 0.75000000000000 0.50000000000000 0.25000000000000 26.982 > 1 21 Al 0.25000000000000 0.00000000000000 0.75000000000000 26.982 > 1 22 Al 0.75000000000000 0.00000000000000 0.75000000000000 26.982 > 1 23 Al 0.25000000000000 0.50000000000000 0.75000000000000 26.982 > 1 24 Al 0.75000000000000 0.50000000000000 0.75000000000000 26.982 > 1 25 Al 0.25000000000000 0.25000000000000 0.00000000000000 26.982 > 1 26 Al 0.75000000000000 0.25000000000000 0.00000000000000 26.982 > 1 27 Al 0.25000000000000 0.75000000000000 0.00000000000000 26.982 > 1 28 Al 0.75000000000000 0.75000000000000 0.00000000000000 26.982 > 1 29 Al 0.25000000000000 0.25000000000000 0.50000000000000 26.982 > 1 30 Al 0.75000000000000 0.25000000000000 0.50000000000000 26.982 > 1 31 Al 0.25000000000000 0.75000000000000 0.50000000000000 26.982 > 1 32 Al 0.75000000000000 0.75000000000000 0.50000000000000 26.982 > 1 33 P 0.12500000000000 0.37500000000000 0.37500000000000 30.974 > 33 34 P 0.62500000000000 0.37500000000000 0.37500000000000 30.974 > 33 35 P 0.12500000000000 0.87500000000000 0.37500000000000 30.974 > 33 36 P 0.62500000000000 0.87500000000000 0.37500000000000 30.974 > 33 37 P 0.12500000000000 0.37500000000000 0.87500000000000 30.974 > 33 38 P 0.62500000000000 0.37500000000000 0.87500000000000 30.974 > 33 39 P 0.12500000000000 0.87500000000000 0.87500000000000 30.974 > 33 40 P 0.62500000000000 0.87500000000000 0.87500000000000 30.974 > 33 41 P 0.12500000000000 0.12500000000000 0.12500000000000 30.974 > 33 42 P 0.62500000000000 0.12500000000000 0.12500000000000 30.974 > 33 43 P 0.12500000000000 0.62500000000000 0.12500000000000 30.974 > 33 44 P 0.62500000000000 0.62500000000000 0.12500000000000 30.974 > 33 45 P 0.12500000000000 0.12500000000000 0.62500000000000 30.974 > 33 46 P 0.62500000000000 0.12500000000000 0.62500000000000 30.974 > 33 47 P 0.12500000000000 0.62500000000000 0.62500000000000 30.974 > 33 48 P 0.62500000000000 0.62500000000000 0.62500000000000 30.974 > 33 49 P 0.37500000000000 0.37500000000000 0.12500000000000 30.974 > 33 50 P 0.87500000000000 0.37500000000000 0.12500000000000 30.974 > 33 51 P 0.37500000000000 0.87500000000000 0.12500000000000 30.974 > 33 52 P 0.87500000000000 0.87500000000000 0.12500000000000 30.974 > 33 53 P 0.37500000000000 0.37500000000000 0.62500000000000 30.974 > 33 54 P 0.87500000000000 0.37500000000000 0.62500000000000 30.974 > 33 55 P 0.37500000000000 0.87500000000000 0.62500000000000 30.974 > 33 56 P 0.87500000000000 0.87500000000000 0.62500000000000 30.974 > 33 57 P 0.37500000000000 0.12500000000000 0.37500000000000 30.974 > 33 58 P 0.87500000000000 0.12500000000000 0.37500000000000 30.974 > 33 59 P 0.37500000000000 0.62500000000000 0.37500000000000 30.974 > 33 60 P 0.87500000000000 0.62500000000000 0.37500000000000 30.974 > 33 61 P 0.37500000000000 0.12500000000000 0.87500000000000 30.974 > 33 62 P 0.87500000000000 0.12500000000000 0.87500000000000 30.974 > 33 63 P 0.37500000000000 0.62500000000000 0.87500000000000 30.974 > 33 64 P 0.87500000000000 0.62500000000000 0.87500000000000 30.974 > 33 ---------------------------------------------------------------------------- NAC parameters were read from "phono3py_mlp_eval_fc3_disp.yaml.xz". --------------------------- Dielectric constant ---------------------------- 8.3222424 0.0000000 0.0000000 0.0000000 8.3222424 0.0000000 0.0000000 0.0000000 8.3222424 -------------------------- Born effective charges -------------------------- 1 Al 2.2356702 0.0000000 0.0000000 0.0000000 2.2356702 0.0000000 0.0000000 0.0000000 2.2356702 2 P -2.2356702 0.0000000 0.0000000 0.0000000 -2.2356702 0.0000000 0.0000000 0.0000000 -2.2356702 ---------------------------------------------------------------------------- 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: -0.00000005 (yxz) -0.00000005 (yxz) -0.00000005 (yzx) fc3 was written into "fc3.hdf5". Max drift of fc2: 0.00000000 (xx) 0.00000000 (xx) fc2 was written into "fc2.hdf5". --------------------------- Calculation settings --------------------------- Non-analytical term correction (NAC): True NAC unit conversion factor: 14.39965 BZ integration: Tetrahedron-method Temperatures: 0.0 300.0 Cutoff frequency: 0.01 Frequency conversion factor to THz: 15.63330 ----------- None of ph-ph interaction calculation was performed. ----------- Summary of calculation was written in "phono3py.yaml". -------------------------[time 2026-01-07 18:52:07]------------------------- _ ___ _ __ __| | / _ \ '_ \ / _` | | __/ | | | (_| | \___|_| |_|\__,_| ---------------------------- ------ calculate LTC ------- ---------------------------- _ _____ _ __ | |__ ___ _ __ ___|___ / _ __ _ _ | '_ \| '_ \ / _ \| '_ \ / _ \ |_ \| '_ \| | | | | |_) | | | | (_) | | | | (_) |__) | |_) | |_| | | .__/|_| |_|\___/|_| |_|\___/____/| .__/ \__, | |_| |_| |___/ 3.23.0 -------------------------[time 2026-01-07 18:52:08]------------------------- 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 2.735150275000000 2.735150275000000 b 2.735150275000000 0.000000000000000 2.735150275000000 c 2.735150275000000 2.735150275000000 0.000000000000000 Atomic positions (fractional): 1 Al 0.00000000000000 0.00000000000000 0.00000000000000 26.982 2 P 0.25000000000000 0.25000000000000 0.25000000000000 30.974 -------------------------------- supercell --------------------------------- Lattice vectors: a 10.940601100000000 0.000000000000000 0.000000000000000 b 0.000000000000000 10.940601100000000 0.000000000000000 c 0.000000000000000 0.000000000000000 10.940601100000000 Atomic positions (fractional): 1 Al 0.00000000000000 0.00000000000000 0.00000000000000 26.982 > 1 2 Al 0.50000000000000 0.00000000000000 0.00000000000000 26.982 > 1 3 Al 0.00000000000000 0.50000000000000 0.00000000000000 26.982 > 1 4 Al 0.50000000000000 0.50000000000000 0.00000000000000 26.982 > 1 5 Al 0.00000000000000 0.00000000000000 0.50000000000000 26.982 > 1 6 Al 0.50000000000000 0.00000000000000 0.50000000000000 26.982 > 1 7 Al 0.00000000000000 0.50000000000000 0.50000000000000 26.982 > 1 8 Al 0.50000000000000 0.50000000000000 0.50000000000000 26.982 > 1 9 Al 0.00000000000000 0.25000000000000 0.25000000000000 26.982 > 1 10 Al 0.50000000000000 0.25000000000000 0.25000000000000 26.982 > 1 11 Al 0.00000000000000 0.75000000000000 0.25000000000000 26.982 > 1 12 Al 0.50000000000000 0.75000000000000 0.25000000000000 26.982 > 1 13 Al 0.00000000000000 0.25000000000000 0.75000000000000 26.982 > 1 14 Al 0.50000000000000 0.25000000000000 0.75000000000000 26.982 > 1 15 Al 0.00000000000000 0.75000000000000 0.75000000000000 26.982 > 1 16 Al 0.50000000000000 0.75000000000000 0.75000000000000 26.982 > 1 17 Al 0.25000000000000 0.00000000000000 0.25000000000000 26.982 > 1 18 Al 0.75000000000000 0.00000000000000 0.25000000000000 26.982 > 1 19 Al 0.25000000000000 0.50000000000000 0.25000000000000 26.982 > 1 20 Al 0.75000000000000 0.50000000000000 0.25000000000000 26.982 > 1 21 Al 0.25000000000000 0.00000000000000 0.75000000000000 26.982 > 1 22 Al 0.75000000000000 0.00000000000000 0.75000000000000 26.982 > 1 23 Al 0.25000000000000 0.50000000000000 0.75000000000000 26.982 > 1 24 Al 0.75000000000000 0.50000000000000 0.75000000000000 26.982 > 1 25 Al 0.25000000000000 0.25000000000000 0.00000000000000 26.982 > 1 26 Al 0.75000000000000 0.25000000000000 0.00000000000000 26.982 > 1 27 Al 0.25000000000000 0.75000000000000 0.00000000000000 26.982 > 1 28 Al 0.75000000000000 0.75000000000000 0.00000000000000 26.982 > 1 29 Al 0.25000000000000 0.25000000000000 0.50000000000000 26.982 > 1 30 Al 0.75000000000000 0.25000000000000 0.50000000000000 26.982 > 1 31 Al 0.25000000000000 0.75000000000000 0.50000000000000 26.982 > 1 32 Al 0.75000000000000 0.75000000000000 0.50000000000000 26.982 > 1 33 P 0.12500000000000 0.37500000000000 0.37500000000000 30.974 > 33 34 P 0.62500000000000 0.37500000000000 0.37500000000000 30.974 > 33 35 P 0.12500000000000 0.87500000000000 0.37500000000000 30.974 > 33 36 P 0.62500000000000 0.87500000000000 0.37500000000000 30.974 > 33 37 P 0.12500000000000 0.37500000000000 0.87500000000000 30.974 > 33 38 P 0.62500000000000 0.37500000000000 0.87500000000000 30.974 > 33 39 P 0.12500000000000 0.87500000000000 0.87500000000000 30.974 > 33 40 P 0.62500000000000 0.87500000000000 0.87500000000000 30.974 > 33 41 P 0.12500000000000 0.12500000000000 0.12500000000000 30.974 > 33 42 P 0.62500000000000 0.12500000000000 0.12500000000000 30.974 > 33 43 P 0.12500000000000 0.62500000000000 0.12500000000000 30.974 > 33 44 P 0.62500000000000 0.62500000000000 0.12500000000000 30.974 > 33 45 P 0.12500000000000 0.12500000000000 0.62500000000000 30.974 > 33 46 P 0.62500000000000 0.12500000000000 0.62500000000000 30.974 > 33 47 P 0.12500000000000 0.62500000000000 0.62500000000000 30.974 > 33 48 P 0.62500000000000 0.62500000000000 0.62500000000000 30.974 > 33 49 P 0.37500000000000 0.37500000000000 0.12500000000000 30.974 > 33 50 P 0.87500000000000 0.37500000000000 0.12500000000000 30.974 > 33 51 P 0.37500000000000 0.87500000000000 0.12500000000000 30.974 > 33 52 P 0.87500000000000 0.87500000000000 0.12500000000000 30.974 > 33 53 P 0.37500000000000 0.37500000000000 0.62500000000000 30.974 > 33 54 P 0.87500000000000 0.37500000000000 0.62500000000000 30.974 > 33 55 P 0.37500000000000 0.87500000000000 0.62500000000000 30.974 > 33 56 P 0.87500000000000 0.87500000000000 0.62500000000000 30.974 > 33 57 P 0.37500000000000 0.12500000000000 0.37500000000000 30.974 > 33 58 P 0.87500000000000 0.12500000000000 0.37500000000000 30.974 > 33 59 P 0.37500000000000 0.62500000000000 0.37500000000000 30.974 > 33 60 P 0.87500000000000 0.62500000000000 0.37500000000000 30.974 > 33 61 P 0.37500000000000 0.12500000000000 0.87500000000000 30.974 > 33 62 P 0.87500000000000 0.12500000000000 0.87500000000000 30.974 > 33 63 P 0.37500000000000 0.62500000000000 0.87500000000000 30.974 > 33 64 P 0.87500000000000 0.62500000000000 0.87500000000000 30.974 > 33 ---------------------------------------------------------------------------- NAC parameters were read from "phono3py.yaml". --------------------------- Dielectric constant ---------------------------- 8.3222424 0.0000000 0.0000000 0.0000000 8.3222424 0.0000000 0.0000000 0.0000000 8.3222424 -------------------------- Born effective charges -------------------------- 1 Al 2.2356702 0.0000000 0.0000000 0.0000000 2.2356702 0.0000000 0.0000000 0.0000000 2.2356702 2 P -2.2356702 0.0000000 0.0000000 0.0000000 -2.2356702 0.0000000 0.0000000 0.0000000 -2.2356702 ---------------------------------------------------------------------------- fc3 was read from "fc3.hdf5". fc2 was read from "fc2.hdf5". ----------------------------- Force constants ------------------------------ Max drift of fc3: -0.00000005 (yxz) -0.00000005 (yxz) -0.00000005 (yzx) Max drift of fc2: -0.00000000 (yy) -0.00000000 (yy) --------------------------- Calculation settings --------------------------- Non-analytical term correction (NAC): True NAC unit conversion factor: 14.39965 BZ integration: Tetrahedron-method Temperature: 0.0 10.0 20.0 30.0 40.0 ... 1000.0 Cutoff frequency: 0.01 Frequency conversion factor to THz: 15.63330 Length for sampling mesh generation: 50.00 Generating grid system ... [ 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: 0.36 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 0.00e+00 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 13.020 ( -0.000 0.000 -0.000) 0.000 13.020 ( 0.000 0.000 0.000) 0.000 13.020 ( -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 0.00e+00 Number of triplets: 408 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.791 ( -22.412 22.412 22.412) 38.818 0.791 ( -22.412 22.412 22.412) 38.818 1.626 ( -47.084 47.084 47.084) 81.552 13.001 ( 1.059 -1.059 -1.059) 1.834 13.001 ( 1.059 -1.059 -1.059) 1.834 14.574 ( 4.204 -4.204 -4.204) 7.282 ======================= 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 0.00e+00 Number of triplets: 417 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.515 ( -19.561 19.561 19.561) 33.880 1.515 ( -19.561 19.561 19.561) 33.880 3.216 ( -45.575 45.575 45.575) 78.939 12.949 ( 1.919 -1.919 -1.919) 3.324 12.949 ( 1.919 -1.919 -1.919) 3.324 14.365 ( 7.847 -7.847 -7.847) 13.592 ======================= 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 0.00e+00 Number of triplets: 408 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.115 ( -15.282 15.282 15.282) 26.468 2.115 ( -15.281 15.281 15.281) 26.468 4.741 ( -43.246 43.246 43.246) 74.904 12.875 ( 2.362 -2.362 -2.362) 4.090 12.875 ( 2.362 -2.362 -2.362) 4.090 14.046 ( 10.618 -10.618 -10.618) 18.390 ======================= 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 0.00e+00 Number of triplets: 417 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.555 ( -10.352 10.352 10.352) 17.931 2.555 ( -10.352 10.352 10.352) 17.931 6.173 ( -40.187 40.187 40.187) 69.606 12.794 ( 2.257 -2.257 -2.257) 3.909 12.794 ( 2.257 -2.257 -2.257) 3.909 13.646 ( 12.581 -12.581 -12.581) 21.792 ======================= 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 0.00e+00 Number of triplets: 408 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.829 ( -5.790 5.790 5.790) 10.029 2.829 ( -5.790 5.790 5.790) 10.029 7.486 ( -36.248 36.248 36.248) 62.783 12.725 ( 1.709 -1.709 -1.709) 2.960 12.725 ( 1.709 -1.709 -1.709) 2.960 13.189 ( 14.032 -14.032 -14.032) 24.305 ======================= 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 0.00e+00 Number of triplets: 417 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.967 ( -2.480 2.480 2.480) 4.296 2.967 ( -2.480 2.480 2.480) 4.296 8.641 ( -30.769 30.769 30.769) 53.293 12.678 ( 1.015 -1.015 -1.015) 1.759 12.678 ( 1.015 -1.015 -1.015) 1.759 12.691 ( 14.895 -14.895 -14.895) 25.799 ======================= 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 0.00e+00 Number of triplets: 408 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 3.017 ( -0.716 0.716 0.716) 1.240 3.017 ( -0.716 0.716 0.716) 1.240 9.551 ( -21.205 21.205 21.205) 36.729 12.198 ( 12.860 -12.860 -12.860) 22.274 12.654 ( 0.433 -0.433 -0.433) 0.751 12.654 ( 0.433 -0.433 -0.433) 0.751 ======================= 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 0.00e+00 Number of triplets: 213 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 3.028 ( -0.000 0.000 0.000) 0.000 3.028 ( -0.000 0.000 0.000) 0.000 9.955 ( 0.000 -0.000 -0.000) 0.000 11.938 ( -0.000 0.000 0.000) 0.000 12.647 ( -0.000 0.000 0.000) 0.000 12.647 ( -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 0.00e+00 Number of triplets: 344 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.043 ( -0.000 0.000 44.526) 44.526 1.043 ( -0.000 0.000 44.526) 44.526 1.679 ( -0.000 0.000 73.053) 73.053 12.967 ( 0.000 -0.000 -4.473) 4.473 12.967 ( 0.000 -0.000 -4.473) 4.473 14.606 ( 0.000 -0.000 -3.552) 3.552 ======================= 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 0.00e+00 Number of triplets: 1088 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.606 ( -4.690 4.690 42.213) 42.730 1.625 ( -7.040 7.040 38.676) 39.937 2.889 ( -30.841 30.841 60.717) 74.759 12.904 ( 0.186 -0.186 -6.096) 6.102 12.931 ( -1.386 1.386 -5.807) 6.129 14.464 ( 7.112 -7.112 -5.731) 11.575 ======================= 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 0.00e+00 Number of triplets: 1096 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.178 ( -4.449 4.449 38.038) 38.554 2.191 ( -7.030 7.030 30.968) 32.525 4.318 ( -37.645 37.645 49.988) 73.028 12.825 ( 0.150 -0.150 -6.722) 6.725 12.886 ( -0.281 0.281 -5.532) 5.546 14.173 ( 10.688 -10.688 -8.789) 17.485 ======================= 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 0.00e+00 Number of triplets: 1088 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.634 ( -4.320 4.320 23.453) 24.236 2.654 ( -1.170 1.170 33.321) 33.362 5.722 ( -38.782 38.782 42.089) 69.135 12.749 ( -0.063 0.063 -6.299) 6.299 12.819 ( 0.892 -0.892 -4.844) 5.006 13.789 ( 12.568 -12.568 -11.477) 21.157 ======================= 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 0.00e+00 Number of triplets: 1096 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.923 ( -0.879 0.879 16.995) 17.040 2.986 ( 3.225 -3.225 28.957) 29.314 7.039 ( -37.541 37.541 35.136) 63.665 12.687 ( -0.380 0.380 -5.215) 5.242 12.737 ( 1.372 -1.372 -5.055) 5.415 13.349 ( 13.549 -13.549 -12.603) 22.935 ======================= 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 0.00e+00 Number of triplets: 1088 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 3.074 ( 2.053 -2.053 12.418) 12.753 3.176 ( 7.103 -7.103 25.551) 27.454 8.225 ( -34.280 34.280 27.954) 55.962 12.616 ( 2.916 -2.916 -11.171) 11.908 12.647 ( -0.700 0.700 -4.097) 4.216 12.917 ( 12.309 -12.309 -7.129) 18.811 ======================= 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 0.00e+00 Number of triplets: 1096 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 3.130 ( 3.872 -3.872 9.871) 11.288 3.262 ( 9.526 -9.526 23.538) 27.120 9.212 ( -27.730 27.730 18.513) 43.367 12.269 ( 9.701 -9.701 -18.639) 23.143 12.624 ( -0.986 0.986 -3.373) 3.650 12.722 ( 4.100 -4.100 1.760) 6.059 ======================= 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 0.00e+00 Number of triplets: 1088 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 3.135 ( 4.669 -4.669 8.550) 10.803 3.294 ( 10.573 -10.573 22.942) 27.384 9.817 ( -12.118 12.118 0.961) 17.164 11.913 ( 3.216 -3.216 -10.501) 11.443 12.614 ( -1.307 1.307 -2.983) 3.509 12.687 ( 1.787 -1.787 2.906) 3.851 ======================= 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 0.00e+00 Number of triplets: 1096 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 3.114 ( 5.096 -5.096 7.104) 10.119 3.309 ( 11.257 -11.257 23.271) 28.196 9.682 ( 11.913 -11.913 -22.225) 27.889 11.989 ( -12.358 12.358 2.623) 17.673 12.617 ( -1.767 1.767 -2.498) 3.533 12.699 ( 1.081 -1.081 4.987) 5.216 ======================= 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 0.00e+00 Number of triplets: 1088 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 3.056 ( 6.035 -6.035 4.388) 9.597 3.304 ( 12.918 -12.918 23.684) 29.912 8.912 ( 25.053 -25.053 -33.340) 48.651 12.379 ( -16.126 16.126 1.690) 22.869 12.641 ( -2.372 2.372 -1.508) 3.678 12.769 ( -0.787 0.787 10.102) 10.164 ======================= 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 0.00e+00 Number of triplets: 1096 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.923 ( 8.159 -8.159 0.112) 11.539 3.243 ( 16.438 -16.438 23.383) 32.972 7.843 ( 32.046 -32.046 -38.093) 59.202 12.632 ( -6.502 6.502 -1.969) 9.404 12.693 ( -2.949 2.949 -0.011) 4.170 13.046 ( -10.977 10.977 13.195) 20.374 ======================= 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 0.00e+00 Number of triplets: 1088 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.673 ( 11.593 -11.593 -4.901) 17.111 3.070 ( 21.743 -21.743 22.022) 37.822 6.602 ( 37.175 -37.175 -39.886) 65.991 12.719 ( -3.320 3.320 -0.601) 4.733 12.773 ( -3.198 3.198 1.461) 4.753 13.475 ( -13.851 13.851 10.139) 22.056 ======================= 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 0.00e+00 Number of triplets: 1096 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.279 ( 15.933 -15.933 -8.871) 24.216 2.743 ( 27.792 -27.792 19.726) 43.976 5.248 ( 41.783 -41.783 -38.609) 70.586 12.786 ( -3.292 3.292 -0.771) 4.719 12.865 ( -2.908 2.908 2.160) 4.645 13.888 ( -13.046 13.046 7.893) 20.067 ======================= 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 0.00e+00 Number of triplets: 1088 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.754 ( 20.527 -20.527 -9.091) 30.420 2.252 ( 32.775 -32.775 15.668) 48.928 3.831 ( 46.711 -46.711 -30.901) 72.929 12.854 ( -3.642 3.642 -1.147) 5.277 12.946 ( -2.147 2.147 1.639) 3.451 14.238 ( -10.735 10.735 5.038) 15.996 ======================= 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 0.00e+00 Number of triplets: 620 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.173 ( 24.213 -24.213 -0.000) 34.242 1.588 ( 34.485 -34.485 -0.000) 48.769 2.484 ( 52.078 -52.078 -0.000) 73.649 12.927 ( -3.439 3.439 0.000) 4.863 12.995 ( -1.227 1.227 0.000) 1.735 14.478 ( -7.410 7.410 0.000) 10.479 ======================= 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 0.00e+00 Number of triplets: 349 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.010 ( -0.000 0.000 39.524) 39.524 2.010 ( -0.000 0.000 39.524) 39.524 3.329 ( -0.000 0.000 71.143) 71.143 12.825 ( 0.000 -0.000 -7.634) 7.634 12.825 ( 0.000 -0.000 -7.634) 7.634 14.483 ( 0.000 -0.000 -7.244) 7.244 ======================= 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 0.00e+00 Number of triplets: 1088 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.468 ( -2.295 2.295 34.243) 34.396 2.527 ( -5.644 5.644 37.203) 38.049 4.322 ( -16.855 16.855 63.595) 67.916 12.736 ( -0.260 0.260 -8.170) 8.178 12.762 ( -2.203 2.203 -8.441) 8.998 14.298 ( 7.637 -7.637 -8.974) 14.043 ======================= 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 0.00e+00 Number of triplets: 1098 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.867 ( -1.418 1.418 27.321) 27.394 3.059 ( -2.979 2.979 36.807) 37.048 5.480 ( -26.063 26.063 51.346) 63.205 12.656 ( -0.767 0.767 -7.707) 7.783 12.719 ( -2.234 2.234 -8.402) 8.977 13.954 ( 12.081 -12.081 -10.684) 20.151 ======================= 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 0.00e+00 Number of triplets: 1088 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 3.149 ( 0.915 -0.915 20.986) 21.026 3.479 ( 3.072 -3.072 36.430) 36.688 6.655 ( -30.810 30.810 39.552) 58.847 12.598 ( -1.289 1.289 -6.664) 6.909 12.663 ( -0.932 0.932 -8.274) 8.378 13.525 ( 13.676 -13.676 -11.764) 22.638 ======================= 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 0.00e+00 Number of triplets: 1098 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 3.311 ( 3.411 -3.411 16.533) 17.222 3.749 ( 9.103 -9.103 35.491) 37.754 7.770 ( -32.056 32.056 28.911) 53.768 12.549 ( 2.240 -2.240 -11.224) 11.662 12.562 ( -1.648 1.648 -5.665) 6.126 13.098 ( 11.834 -11.834 -9.165) 19.081 ======================= 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 0.00e+00 Number of triplets: 1088 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 3.383 ( 5.370 -5.370 14.228) 16.127 3.887 ( 13.414 -13.414 34.515) 39.385 8.751 ( -29.456 29.456 18.142) 45.435 12.256 ( 8.174 -8.174 -18.241) 21.595 12.540 ( -1.838 1.838 -5.113) 5.736 12.841 ( 5.441 -5.441 -1.227) 7.792 ======================= 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 0.00e+00 Number of triplets: 1098 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 3.400 ( 6.702 -6.702 13.218) 16.265 3.944 ( 15.486 -15.486 34.096) 40.524 9.464 ( -19.748 19.748 3.445) 28.140 11.859 ( 6.106 -6.106 -16.923) 18.999 12.528 ( -2.053 2.053 -4.905) 5.700 12.773 ( 2.229 -2.229 3.014) 4.361 ======================= 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 0.00e+00 Number of triplets: 1088 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 3.381 ( 7.730 -7.730 12.077) 16.290 3.974 ( 16.007 -16.007 34.399) 41.179 9.600 ( 1.887 -1.887 -18.465) 18.657 11.729 ( -7.921 7.921 -6.315) 12.859 12.525 ( -2.522 2.522 -4.560) 5.789 12.791 ( 0.923 -0.923 6.059) 6.198 ======================= 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 0.00e+00 Number of triplets: 1098 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 3.317 ( 8.947 -8.947 9.650) 15.914 4.000 ( 16.542 -16.542 34.913) 42.026 9.034 ( 19.014 -19.014 -32.516) 42.194 12.000 ( -16.709 16.709 -1.571) 23.683 12.543 ( -3.312 3.312 -3.611) 5.914 12.867 ( -0.303 0.303 8.673) 8.684 ======================= 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 0.00e+00 Number of triplets: 1088 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 3.182 ( 10.795 -10.795 5.731) 16.306 4.000 ( 18.591 -18.591 34.427) 43.318 8.089 ( 27.593 -27.593 -37.016) 53.786 12.356 ( -14.894 14.894 -2.034) 21.161 12.597 ( -4.191 4.191 -2.036) 6.267 13.014 ( -3.889 3.889 9.466) 10.947 ======================= 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 0.00e+00 Number of triplets: 1098 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.946 ( 13.417 -13.417 1.328) 19.021 3.911 ( 22.566 -22.566 31.065) 44.537 6.969 ( 33.362 -33.362 -35.630) 59.123 12.597 ( -7.682 7.682 -1.013) 10.911 12.686 ( -4.708 4.708 -0.406) 6.671 13.277 ( -10.809 10.809 6.846) 16.749 ======================= 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 0.00e+00 Number of triplets: 1088 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.601 ( 16.546 -16.546 -1.508) 23.448 3.648 ( 27.411 -27.411 21.353) 44.257 5.786 ( 38.514 -38.514 -25.729) 60.237 12.709 ( -3.424 3.424 -0.209) 4.847 12.794 ( -4.483 4.483 0.445) 6.355 13.633 ( -14.381 14.381 3.546) 20.645 ======================= 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 0.00e+00 Number of triplets: 621 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.174 ( 19.462 -19.462 -0.000) 27.524 3.108 ( 31.230 -31.230 -0.000) 44.167 4.683 ( 43.656 -43.656 -0.000) 61.739 12.775 ( -2.841 2.841 0.000) 4.018 12.890 ( -3.502 3.502 0.000) 4.952 13.982 ( -13.766 13.766 0.000) 19.468 ======================= 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 0.00e+00 Number of triplets: 344 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.827 ( -0.000 0.000 31.612) 31.612 2.827 ( -0.000 0.000 31.612) 31.612 4.920 ( -0.000 0.000 67.922) 67.922 12.636 ( 0.000 -0.000 -8.541) 8.541 12.636 ( 0.000 -0.000 -8.541) 8.541 14.273 ( 0.000 -0.000 -11.181) 11.181 ======================= 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 0.00e+00 Number of triplets: 1088 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 3.163 ( -0.048 0.048 26.131) 26.131 3.276 ( -8.568 8.568 27.982) 30.493 5.763 ( -7.515 7.515 62.104) 63.007 12.548 ( -0.665 0.665 -7.912) 7.968 12.566 ( -2.085 2.085 -8.278) 8.787 14.049 ( 7.191 -7.191 -12.876) 16.408 ======================= 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 0.00e+00 Number of triplets: 1096 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 3.416 ( 1.222 -1.222 20.412) 20.485 3.798 ( -8.315 8.315 27.200) 29.634 6.653 ( -13.462 13.462 51.126) 54.556 12.488 ( -1.373 1.373 -6.762) 7.035 12.528 ( -2.252 2.252 -7.907) 8.524 13.675 ( 11.522 -11.522 -13.930) 21.438 ======================= 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 0.00e+00 Number of triplets: 1088 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 3.576 ( 2.877 -2.877 16.224) 16.726 4.238 ( -1.632 1.632 28.752) 28.845 7.537 ( -19.100 19.100 37.925) 46.561 12.454 ( -1.819 1.819 -5.748) 6.298 12.462 ( 0.447 -0.447 -9.046) 9.069 13.243 ( 11.577 -11.577 -12.950) 20.875 ======================= 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 0.00e+00 Number of triplets: 1096 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 3.664 ( 4.407 -4.407 14.111) 15.426 4.523 ( 6.297 -6.297 30.806) 32.067 8.374 ( -22.289 22.289 24.537) 39.946 12.240 ( 7.469 -7.469 -15.661) 18.890 12.435 ( -1.949 1.949 -5.273) 5.950 12.927 ( 5.437 -5.437 -5.832) 9.650 ======================= 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 0.00e+00 Number of triplets: 1088 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 3.703 ( 5.806 -5.806 13.313) 15.641 4.669 ( 12.037 -12.037 32.406) 36.605 9.070 ( -19.523 19.523 10.402) 29.504 11.821 ( 9.089 -9.089 -19.518) 23.370 12.420 ( -2.012 2.012 -5.207) 5.934 12.838 ( 1.127 -1.127 0.888) 1.824 ======================= 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 0.00e+00 Number of triplets: 1096 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 3.702 ( 7.308 -7.308 12.403) 16.145 4.735 ( 14.689 -14.689 33.477) 39.399 9.393 ( -5.011 5.011 -8.459) 11.035 11.508 ( -1.105 1.105 -13.509) 13.599 12.411 ( -2.375 2.375 -5.015) 6.035 12.863 ( -0.230 0.230 4.565) 4.576 ======================= 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 0.00e+00 Number of triplets: 1088 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 3.646 ( 9.094 -9.094 10.232) 16.434 4.775 ( 15.374 -15.374 33.628) 40.045 9.072 ( 14.136 -14.136 -25.312) 32.254 11.602 ( -14.386 14.386 -4.763) 20.895 12.421 ( -3.232 3.232 -4.172) 6.189 12.941 ( -0.963 0.963 6.328) 6.472 ======================= 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 0.00e+00 Number of triplets: 1096 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 3.512 ( 11.184 -11.184 6.599) 17.138 4.790 ( 16.187 -16.187 31.007) 38.542 8.293 ( 24.470 -24.470 -29.359) 45.382 11.950 ( -17.830 17.830 -2.112) 25.304 12.468 ( -4.393 4.393 -2.612) 6.739 13.043 ( -1.808 1.808 5.889) 6.420 ======================= 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 0.00e+00 Number of triplets: 1088 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 3.283 ( 13.407 -13.407 2.514) 19.127 4.704 ( 18.705 -18.705 21.406) 34.029 7.357 ( 30.468 -30.468 -21.774) 48.278 12.320 ( -15.181 15.181 -0.917) 21.489 12.560 ( -5.305 5.305 -0.919) 7.559 13.164 ( -4.547 4.547 3.425) 7.286 ======================= 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 0.00e+00 Number of triplets: 620 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.964 ( 15.391 -15.391 -0.000) 21.766 4.363 ( 23.034 -23.034 -0.000) 32.574 6.471 ( 34.877 -34.877 -0.000) 49.324 12.586 ( -8.170 8.170 0.000) 11.555 12.680 ( -5.395 5.395 0.000) 7.630 13.355 ( -10.721 10.721 0.000) 15.162 ======================= 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 0.00e+00 Number of triplets: 349 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 3.440 ( -0.000 0.000 21.809) 21.809 3.440 ( -0.000 0.000 21.809) 21.809 6.423 ( -0.000 0.000 63.347) 63.347 12.454 ( 0.000 -0.000 -7.060) 7.060 12.454 ( 0.000 -0.000 -7.060) 7.060 13.970 ( 0.000 -0.000 -15.392) 15.392 ======================= 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 0.00e+00 Number of triplets: 1088 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 3.653 ( 0.676 -0.676 16.725) 16.752 3.797 ( -10.897 10.897 17.546) 23.353 7.142 ( -1.406 1.406 58.169) 58.203 12.390 ( -0.805 0.805 -5.713) 5.826 12.401 ( -1.626 1.626 -5.960) 6.388 13.706 ( 6.410 -6.410 -17.127) 19.378 ======================= 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 0.00e+00 Number of triplets: 1098 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 3.795 ( 1.487 -1.487 12.829) 13.001 4.289 ( -14.289 14.289 15.802) 25.653 7.802 ( -2.812 2.812 49.077) 49.238 12.357 ( -1.342 1.342 -4.584) 4.961 12.371 ( -0.846 0.846 -5.817) 5.939 13.315 ( 9.564 -9.564 -17.447) 22.076 ======================= 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 0.00e+00 Number of triplets: 1088 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 3.886 ( 2.238 -2.238 10.893) 11.344 4.762 ( -9.932 9.932 17.052) 22.092 8.396 ( -6.047 6.047 37.240) 38.209 12.238 ( 5.866 -5.866 -11.372) 14.076 12.341 ( -1.460 1.460 -4.088) 4.580 12.951 ( 5.335 -5.335 -11.745) 13.960 ======================= 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 0.00e+00 Number of triplets: 1098 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 3.945 ( 3.196 -3.196 10.259) 11.211 5.110 ( -1.824 1.824 20.026) 20.191 8.920 ( -8.649 8.649 23.648) 26.625 11.835 ( 11.700 -11.700 -19.601) 25.651 12.327 ( -1.378 1.378 -4.075) 4.517 12.835 ( -0.777 0.777 -2.292) 2.542 ======================= 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 0.00e+00 Number of triplets: 1088 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 3.969 ( 4.733 -4.733 9.502) 11.623 5.309 ( 5.351 -5.351 22.560) 23.796 9.265 ( -3.673 3.673 7.346) 8.997 11.382 ( 6.079 -6.079 -18.123) 20.059 12.313 ( -1.534 1.534 -3.973) 4.527 12.875 ( -2.136 2.136 2.038) 3.644 ======================= 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 0.00e+00 Number of triplets: 1098 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 3.936 ( 6.936 -6.936 7.469) 12.329 5.396 ( 9.388 -9.388 22.407) 26.045 9.154 ( 12.019 -12.019 -10.411) 19.932 11.259 ( -8.755 8.755 -7.786) 14.626 12.313 ( -2.273 2.273 -3.213) 4.545 12.960 ( -2.323 2.323 3.453) 4.766 ======================= 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 0.00e+00 Number of triplets: 1088 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 3.814 ( 9.518 -9.518 3.974) 14.035 5.386 ( 11.394 -11.394 16.279) 22.905 8.582 ( 22.970 -22.970 -13.745) 35.272 11.523 ( -16.928 16.928 -1.888) 24.015 12.350 ( -3.536 3.536 -1.696) 5.281 13.048 ( -2.161 2.161 2.590) 4.006 ======================= 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 0.00e+00 Number of triplets: 621 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 3.591 ( 11.905 -11.905 -0.000) 16.837 5.202 ( 14.085 -14.085 -0.000) 19.919 7.901 ( 27.908 -27.908 -0.000) 39.467 11.923 ( -18.187 18.187 0.000) 25.720 12.437 ( -4.786 4.786 0.000) 6.768 13.113 ( -2.248 2.248 0.000) 3.179 ======================= 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 0.00e+00 Number of triplets: 344 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 3.824 ( -0.000 0.000 12.039) 12.039 3.824 ( -0.000 0.000 12.039) 12.039 7.804 ( -0.000 0.000 57.312) 57.312 12.324 ( 0.000 -0.000 -4.164) 4.164 12.324 ( 0.000 -0.000 -4.164) 4.164 13.569 ( 0.000 -0.000 -19.712) 19.712 ======================= 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 0.00e+00 Number of triplets: 1088 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 3.935 ( 0.280 -0.280 8.325) 8.334 4.088 ( -12.385 12.385 8.383) 19.418 8.406 ( 2.511 -2.511 52.140) 52.261 12.292 ( -0.590 0.590 -2.890) 3.008 12.298 ( -0.917 0.917 -3.124) 3.382 13.268 ( 5.378 -5.378 -21.133) 22.460 ======================= 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 0.00e+00 Number of triplets: 1096 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 4.012 ( 0.194 -0.194 6.509) 6.515 4.539 ( -18.405 18.405 6.749) 26.889 8.875 ( 4.484 -4.484 44.253) 44.705 12.243 ( 3.329 -3.329 -6.452) 7.987 12.279 ( -0.735 0.735 -2.324) 2.546 12.899 ( 4.845 -4.845 -17.801) 19.074 ======================= 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 0.00e+00 Number of triplets: 1088 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 4.078 ( 0.358 -0.358 6.021) 6.042 5.033 ( -16.775 16.775 7.285) 24.817 9.221 ( 4.325 -4.325 34.112) 34.656 11.904 ( 12.910 -12.910 -17.924) 25.585 12.268 ( -0.578 0.578 -2.302) 2.443 12.749 ( -2.714 2.714 -5.520) 6.723 ======================= 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 0.00e+00 Number of triplets: 1096 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 4.125 ( 1.459 -1.459 5.400) 5.781 5.435 ( -9.835 9.835 8.780) 16.448 9.443 ( 4.718 -4.718 20.867) 21.908 11.375 ( 11.981 -11.981 -19.061) 25.503 12.254 ( -0.537 0.537 -2.224) 2.350 12.811 ( -4.315 4.315 -0.205) 6.106 ======================= 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 0.00e+00 Number of triplets: 1088 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 4.120 ( 3.700 -3.700 3.452) 6.269 5.664 ( -1.491 1.491 7.975) 8.249 9.404 ( 12.491 -12.491 4.001) 18.113 11.055 ( -0.061 0.061 -8.615) 8.616 12.248 ( -1.036 1.036 -1.497) 2.094 12.914 ( -3.934 3.934 1.032) 5.659 ======================= 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 0.00e+00 Number of triplets: 620 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 4.024 ( 6.673 -6.673 -0.000) 9.437 5.669 ( 5.549 -5.549 -0.000) 7.847 9.016 ( 20.498 -20.498 -0.000) 28.988 11.168 ( -12.031 12.031 0.000) 17.015 12.275 ( -2.172 2.172 0.000) 3.072 13.002 ( -3.100 3.100 0.000) 4.384 ======================= 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 0.00e+00 Number of triplets: 349 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 4.008 ( -0.000 0.000 4.648) 4.648 4.008 ( -0.000 0.000 4.648) 4.648 9.027 ( -0.000 0.000 49.241) 49.241 12.261 ( 0.000 -0.000 -1.497) 1.497 12.261 ( 0.000 -0.000 -1.497) 1.497 13.074 ( 0.000 -0.000 -23.346) 23.346 ======================= 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 0.00e+00 Number of triplets: 1088 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 4.056 ( -0.665 0.665 2.832) 2.984 4.206 ( -13.204 13.204 2.572) 18.850 9.501 ( 4.870 -4.870 42.814) 43.365 12.243 ( 1.206 -1.206 -2.442) 2.979 12.252 ( -0.173 0.173 -0.860) 0.894 12.761 ( 2.941 -2.941 -22.057) 22.446 ======================= 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 0.00e+00 Number of triplets: 1098 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 4.110 ( -1.417 1.417 2.411) 3.135 4.629 ( -20.518 20.518 1.841) 29.076 9.780 ( 8.546 -8.546 33.181) 35.314 12.005 ( 11.966 -11.966 -14.562) 22.325 12.245 ( -0.010 0.010 -0.808) 0.808 12.592 ( -4.229 4.229 -7.555) 9.636 ======================= 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 0.00e+00 Number of triplets: 1088 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 4.167 ( -1.141 1.141 1.893) 2.487 5.129 ( -20.133 20.133 1.764) 28.526 9.869 ( 9.996 -9.996 18.792) 23.515 11.499 ( 15.321 -15.321 -13.596) 25.580 12.234 ( 0.133 -0.133 -0.724) 0.747 12.680 ( -6.153 6.153 -1.156) 8.778 ======================= 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 0.00e+00 Number of triplets: 621 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 4.188 ( 0.681 -0.681 -0.000) 0.964 5.532 ( -12.967 12.967 0.000) 18.338 9.731 ( 11.570 -11.570 -0.000) 16.362 11.109 ( 10.063 -10.063 -0.000) 14.231 12.228 ( -0.149 0.149 0.000) 0.211 12.811 ( -5.396 5.396 0.000) 7.632 ======================= 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 0.00e+00 Number of triplets: 344 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 4.065 ( -0.000 0.000 0.942) 0.942 4.065 ( -0.000 0.000 0.942) 0.942 10.015 ( -0.000 0.000 35.558) 35.558 12.245 ( 0.000 -0.000 -0.172) 0.172 12.245 ( 0.000 -0.000 -0.172) 0.172 12.534 ( 0.000 -0.000 -22.352) 22.352 ======================= 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 0.00e+00 Number of triplets: 1088 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 4.089 ( -1.412 1.412 0.491) 2.056 4.233 ( -13.561 13.561 0.346) 19.181 10.279 ( 6.018 -6.018 21.569) 23.187 12.112 ( 9.173 -9.173 -9.006) 15.792 12.243 ( 0.146 -0.146 -0.093) 0.227 12.400 ( -5.259 5.259 -6.139) 9.644 ======================= 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 0.00e+00 Number of triplets: 620 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 4.135 ( -2.125 2.125 0.000) 3.005 4.647 ( -21.143 21.143 0.000) 29.900 10.221 ( 9.763 -9.763 -0.000) 13.806 11.766 ( 14.488 -14.488 -0.000) 20.489 12.236 ( 0.305 -0.305 -0.000) 0.432 12.520 ( -6.849 6.849 0.000) 9.686 ======================= 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 0.00e+00 Number of triplets: 205 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 4.073 ( -0.000 0.000 0.000) 0.000 4.073 ( -0.000 0.000 0.000) 0.000 10.482 ( 0.000 -0.000 -0.000) 0.000 12.218 ( -0.000 0.000 0.000) 0.000 12.245 ( -0.000 0.000 0.000) 0.000 12.245 ( -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 0.00e+00 Number of triplets: 1088 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.947 ( -0.000 0.251 37.873) 37.873 2.395 ( -0.000 28.559 34.693) 44.935 3.776 ( -0.000 33.649 59.194) 68.089 12.816 ( 0.000 -0.957 -6.193) 6.266 12.882 ( 0.000 3.230 -7.762) 8.407 14.309 ( 0.000 -13.239 -7.849) 15.391 ======================= 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 0.00e+00 Number of triplets: 2048 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.401 ( -5.558 0.869 32.378) 32.863 3.004 ( 15.531 27.348 31.688) 44.647 4.943 ( -24.065 34.144 49.957) 65.120 12.742 ( -0.244 -0.141 -6.227) 6.234 12.822 ( -0.217 1.744 -7.838) 8.033 14.002 ( 5.176 -16.407 -10.143) 19.971 ======================= 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 0.00e+00 Number of triplets: 2048 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.799 ( -3.855 -0.423 26.619) 26.900 3.401 ( 23.377 20.943 29.058) 42.772 6.191 ( -34.102 33.973 40.454) 62.878 12.669 ( -0.687 -0.329 -7.129) 7.169 12.751 ( 0.001 -0.207 -6.328) 6.331 13.606 ( 8.216 -16.669 -11.587) 21.901 ======================= 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 0.00e+00 Number of triplets: 2048 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 3.079 ( 0.890 -1.420 21.258) 21.324 3.625 ( 26.749 13.260 26.741) 40.080 7.395 ( -36.808 32.450 31.974) 58.568 12.576 ( -2.581 -4.124 -9.308) 10.503 12.671 ( 0.646 -1.267 -5.495) 5.676 13.197 ( 10.467 -12.892 -10.102) 19.438 ======================= 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 0.00e+00 Number of triplets: 2048 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 3.239 ( 5.963 -1.503 17.035) 18.111 3.722 ( 27.727 6.664 25.590) 38.315 8.479 ( -35.058 28.722 23.300) 50.960 12.360 ( -0.715 -13.131 -16.072) 20.766 12.600 ( -1.016 -0.771 -4.685) 4.855 12.898 ( 9.900 -4.118 -3.214) 11.193 ======================= 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 0.00e+00 Number of triplets: 2048 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 3.311 ( 9.817 -0.891 14.267) 17.341 3.748 ( 27.353 2.392 25.628) 37.559 9.336 ( -27.874 20.109 11.424) 36.219 11.986 ( 1.563 -13.358 -17.076) 21.737 12.566 ( -2.674 -0.513 -3.854) 4.719 12.778 ( 6.241 -0.367 0.933) 6.321 ======================= 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 0.00e+00 Number of triplets: 1032 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 3.330 ( 12.280 0.000 12.280) 17.367 3.750 ( 26.416 -0.000 26.416) 37.358 9.709 ( -9.398 0.000 -9.398) 13.291 11.768 ( -6.841 0.000 -6.841) 9.675 12.557 ( -3.353 0.000 -3.353) 4.742 12.747 ( 3.301 0.000 3.301) 4.668 ======================= 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 0.00e+00 Number of triplets: 1096 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.777 ( -0.000 -3.209 33.544) 33.698 3.127 ( -0.000 23.588 28.604) 37.076 5.145 ( -0.000 18.755 60.054) 62.914 12.650 ( 0.000 1.010 -8.279) 8.341 12.684 ( 0.000 3.530 -8.609) 9.305 14.100 ( 0.000 -14.145 -10.675) 17.721 ======================= 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 0.00e+00 Number of triplets: 2048 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 3.121 ( -1.219 -2.524 29.164) 29.298 3.661 ( 7.400 22.546 25.341) 34.717 6.094 ( -14.960 20.822 50.482) 56.620 12.564 ( -1.007 0.237 -8.986) 9.046 12.644 ( -0.610 3.770 -7.080) 8.044 13.754 ( 5.478 -17.157 -11.913) 21.594 ======================= 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 0.00e+00 Number of triplets: 2048 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 3.389 ( 3.291 -1.563 23.524) 23.805 4.043 ( 13.616 13.465 26.488) 32.685 7.092 ( -24.821 23.979 38.529) 51.726 12.471 ( -3.179 -2.839 -9.446) 10.364 12.605 ( 0.968 2.566 -6.306) 6.876 13.344 ( 8.294 -15.340 -11.765) 21.037 ======================= 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 0.00e+00 Number of triplets: 2048 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 3.550 ( 8.437 -0.502 18.909) 20.712 4.270 ( 18.112 3.382 28.726) 34.127 8.063 ( -28.981 25.472 26.697) 46.920 12.309 ( -2.015 -10.742 -13.551) 17.409 12.537 ( 1.197 1.143 -5.933) 6.159 13.003 ( 7.550 -7.067 -7.190) 12.595 ======================= 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 0.00e+00 Number of triplets: 2048 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 3.628 ( 12.239 0.059 16.277) 20.365 4.379 ( 20.969 -3.700 30.454) 37.159 8.906 ( -27.028 22.483 14.353) 37.973 11.961 ( 1.958 -14.814 -18.225) 23.567 12.488 ( -1.201 1.079 -5.009) 5.263 12.850 ( 4.409 -1.168 -1.177) 4.710 ======================= 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 0.00e+00 Number of triplets: 2048 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 3.651 ( 14.816 0.063 14.722) 20.887 4.421 ( 21.997 -7.309 31.609) 39.198 9.429 ( -15.234 9.570 -2.727) 18.197 11.624 ( -2.284 -5.914 -14.325) 15.665 12.468 ( -2.304 1.467 -4.610) 5.358 12.818 ( 1.724 -0.522 2.764) 3.299 ======================= 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 0.00e+00 Number of triplets: 2048 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 3.626 ( 16.918 -0.285 12.730) 21.175 4.442 ( 21.515 -9.238 32.270) 39.869 9.318 ( 5.577 -11.807 -22.642) 26.137 11.646 ( -13.766 11.068 -4.553) 18.242 12.469 ( -3.018 2.255 -4.087) 5.559 12.854 ( -0.715 -0.800 5.710) 5.810 ======================= 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 0.00e+00 Number of triplets: 2048 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 3.541 ( 19.319 -0.794 9.380) 21.490 4.450 ( 20.501 -12.033 31.786) 39.692 8.634 ( 19.919 -23.230 -31.403) 43.847 11.975 ( -17.340 17.065 -1.847) 24.399 12.501 ( -4.020 3.346 -2.766) 5.917 12.944 ( -3.041 -0.125 7.173) 7.792 ======================= 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 0.00e+00 Number of triplets: 2048 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 3.373 ( 22.417 -1.524 4.904) 22.998 4.402 ( 20.140 -17.154 28.387) 38.803 7.693 ( 29.702 -27.322 -30.922) 50.842 12.315 ( -14.969 12.093 -2.074) 19.355 12.578 ( -4.882 4.569 -0.827) 6.738 13.097 ( -6.319 4.913 6.500) 10.311 ======================= 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 0.00e+00 Number of triplets: 2048 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 3.105 ( 25.948 -2.503 0.881) 26.083 4.210 ( 21.293 -23.901 18.702) 37.073 6.672 ( 38.592 -28.647 -21.386) 52.606 12.533 ( -11.468 3.769 -1.021) 12.114 12.677 ( -5.004 2.454 0.039) 5.573 13.362 ( -10.037 14.351 3.756) 17.911 ======================= 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 0.00e+00 Number of triplets: 1088 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.756 ( 29.383 -3.028 -0.000) 29.539 3.758 ( 24.899 -28.895 -0.000) 38.143 5.718 ( 46.288 -30.091 -0.000) 55.210 12.662 ( -8.056 0.521 0.000) 8.073 12.748 ( -6.802 -0.798 0.000) 6.849 13.703 ( -11.102 18.496 0.000) 21.573 ======================= 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 0.00e+00 Number of triplets: 1088 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 3.447 ( -0.000 0.180 24.601) 24.601 3.681 ( -0.000 19.546 19.724) 27.768 6.499 ( -0.000 7.169 58.002) 58.444 12.455 ( 0.000 -0.058 -7.945) 7.946 12.512 ( 0.000 4.555 -6.550) 7.978 13.813 ( 0.000 -13.021 -14.580) 19.548 ======================= 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 0.00e+00 Number of triplets: 2048 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 3.690 ( 5.482 2.395 20.165) 21.034 4.150 ( -4.812 19.002 17.403) 26.212 7.238 ( -6.640 8.040 49.282) 50.373 12.369 ( -2.274 -2.228 -7.526) 8.172 12.499 ( 0.652 5.133 -5.516) 7.563 13.445 ( 4.943 -15.048 -15.301) 22.023 ======================= 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 0.00e+00 Number of triplets: 2048 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 3.840 ( 10.071 3.951 15.873) 19.209 4.581 ( -1.789 11.000 19.956) 22.857 7.958 ( -12.956 11.595 37.353) 41.201 12.256 ( -2.717 -8.130 -9.559) 12.839 12.468 ( 2.636 3.292 -5.588) 7.000 13.064 ( 5.392 -9.971 -12.437) 16.827 ======================= 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 0.00e+00 Number of triplets: 2048 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 3.924 ( 12.786 4.256 13.755) 19.256 4.881 ( 5.195 1.412 23.601) 24.207 8.635 ( -16.695 14.584 23.991) 32.664 11.962 ( 2.664 -16.057 -17.030) 23.557 12.410 ( 1.259 2.259 -5.049) 5.673 12.868 ( 1.453 -1.437 -4.425) 4.874 ======================= 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 0.00e+00 Number of triplets: 2048 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 3.963 ( 14.835 3.619 12.689) 19.854 5.044 ( 11.056 -5.919 26.348) 29.180 9.162 ( -13.039 10.791 8.825) 19.088 11.538 ( 2.222 -12.200 -18.538) 22.303 12.377 ( -0.460 2.181 -4.518) 5.038 12.847 ( -0.937 0.295 0.872) 1.313 ======================= 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 0.00e+00 Number of triplets: 2048 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 3.952 ( 16.950 2.250 11.057) 20.363 5.114 ( 13.584 -10.214 27.282) 32.143 9.262 ( 2.776 -5.547 -10.268) 11.996 11.342 ( -8.379 4.214 -10.050) 13.747 12.366 ( -1.440 2.715 -4.027) 5.066 12.897 ( -2.645 -0.208 3.672) 4.531 ======================= 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 0.00e+00 Number of triplets: 2048 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 3.871 ( 19.371 0.528 7.998) 20.964 5.128 ( 13.301 -13.269 25.161) 31.402 8.787 ( 18.502 -19.315 -20.920) 33.956 11.556 ( -16.292 16.622 -3.021) 23.470 12.386 ( -2.686 3.792 -2.870) 5.462 12.977 ( -4.007 -0.763 4.324) 5.944 ======================= 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 0.00e+00 Number of triplets: 2048 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 3.699 ( 22.028 -1.138 3.804) 22.383 5.058 ( 12.476 -17.218 17.084) 27.276 8.035 ( 28.358 -23.969 -16.879) 40.788 11.935 ( -17.095 17.937 -1.102) 24.803 12.453 ( -4.103 5.303 -1.179) 6.807 13.065 ( -5.061 -0.015 2.908) 5.837 ======================= 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 0.00e+00 Number of triplets: 1088 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 3.433 ( 24.417 -2.414 -0.000) 24.536 4.790 ( 14.433 -21.885 -0.000) 26.216 7.278 ( 35.161 -25.614 -0.000) 43.501 12.289 ( -15.179 11.532 0.000) 19.063 12.567 ( -4.874 6.101 0.000) 7.809 13.173 ( -6.905 5.237 0.000) 8.666 ======================= 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 0.00e+00 Number of triplets: 1096 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 3.892 ( -0.000 5.164 14.415) 15.312 4.031 ( -0.000 16.932 11.167) 20.283 7.780 ( -0.000 -1.293 53.743) 53.759 12.306 ( 0.000 -1.789 -5.039) 5.347 12.388 ( -0.000 4.986 -4.158) 6.493 13.432 ( 0.000 -11.260 -18.756) 21.877 ======================= 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 0.00e+00 Number of triplets: 2048 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 4.040 ( 9.971 8.041 10.798) 16.754 4.461 ( -13.936 18.858 9.978) 25.483 8.331 ( -0.695 -2.496 46.057) 46.130 12.221 ( -1.929 -5.950 -5.906) 8.603 12.395 ( 2.001 4.803 -3.574) 6.313 13.061 ( 3.092 -10.833 -17.787) 21.055 ======================= 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 0.00e+00 Number of triplets: 2048 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 4.123 ( 11.804 8.662 9.169) 17.275 4.938 ( -12.363 15.027 11.321) 22.513 8.797 ( -2.426 -0.787 35.739) 35.830 11.997 ( 2.362 -15.951 -14.204) 21.489 12.356 ( 3.696 2.897 -4.000) 6.169 12.813 ( -1.066 -1.566 -8.568) 8.775 ======================= 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 0.00e+00 Number of triplets: 2048 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 4.179 ( 13.094 8.070 8.503) 17.575 5.313 ( -5.302 6.928 13.838) 16.359 9.174 ( -3.151 0.885 22.975) 23.207 11.533 ( 5.684 -17.457 -19.958) 27.117 12.313 ( 1.686 2.251 -3.321) 4.352 12.804 ( -3.785 2.035 -1.305) 4.491 ======================= 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 0.00e+00 Number of triplets: 2048 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 4.192 ( 14.999 6.324 7.085) 17.753 5.528 ( 1.732 -1.703 15.063) 15.258 9.334 ( 4.318 -5.802 6.258) 9.564 11.149 ( -1.653 -5.431 -14.136) 15.233 12.292 ( 0.432 2.331 -2.746) 3.628 12.877 ( -4.606 1.452 1.404) 5.029 ======================= 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 0.00e+00 Number of triplets: 2048 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 4.131 ( 17.495 3.719 4.123) 18.355 5.580 ( 5.689 -8.578 11.529) 15.455 9.051 ( 17.653 -17.874 -6.027) 25.835 11.182 ( -12.948 11.379 -3.684) 17.626 12.299 ( -0.891 3.113 -1.613) 3.618 12.962 ( -5.071 0.254 1.661) 5.342 ======================= 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 0.00e+00 Number of triplets: 1088 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 3.966 ( 20.109 0.967 -0.000) 20.132 5.447 ( 7.911 -13.840 -0.000) 15.941 8.515 ( 25.242 -22.277 -0.000) 33.667 11.520 ( -16.889 18.239 0.000) 24.858 12.351 ( -2.582 4.301 0.000) 5.017 13.029 ( -5.130 -0.656 0.000) 5.172 ======================= 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 0.00e+00 Number of triplets: 1088 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 4.118 ( -0.000 8.889 5.925) 10.682 4.211 ( -0.000 16.687 5.047) 17.434 8.937 ( -0.000 -7.011 47.013) 47.533 12.216 ( 0.000 -4.486 -3.394) 5.625 12.323 ( -0.000 4.687 -1.580) 4.946 12.966 ( 0.000 -8.376 -21.482) 23.057 ======================= 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 0.00e+00 Number of triplets: 2048 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 4.209 ( 10.309 11.631 4.651) 16.223 4.618 ( -17.246 21.319 4.100) 27.726 9.317 ( 2.794 -9.757 39.295) 40.585 12.048 ( 1.078 -14.365 -10.849) 18.034 12.334 ( 4.365 3.607 -1.914) 5.977 12.687 ( -2.213 -1.601 -12.919) 13.205 ======================= 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 0.00e+00 Number of triplets: 2048 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 4.273 ( 11.086 11.811 4.236) 16.744 5.112 ( -17.131 19.972 4.346) 26.669 9.553 ( 4.305 -9.862 28.791) 30.736 11.605 ( 6.886 -20.767 -18.468) 28.632 12.290 ( 3.897 2.250 -1.811) 4.850 12.687 ( -6.153 4.077 -2.814) 7.899 ======================= 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 0.00e+00 Number of triplets: 2048 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 4.310 ( 12.497 10.318 2.934) 16.470 5.516 ( -10.917 12.360 4.251) 17.030 9.625 ( 7.148 -10.778 13.460) 18.666 11.124 ( 4.554 -15.043 -12.596) 20.142 12.261 ( 2.227 1.851 -1.151) 3.116 12.793 ( -6.297 3.582 -0.063) 7.244 ======================= 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 0.00e+00 Number of triplets: 1088 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 4.275 ( 14.843 7.354 -0.000) 16.565 5.703 ( -2.429 1.364 0.000) 2.786 9.416 ( 14.035 -15.928 -0.000) 21.229 10.971 ( -5.580 -0.052 0.000) 5.581 12.259 ( 0.817 2.247 0.000) 2.391 12.896 ( -5.848 1.923 0.000) 6.156 ======================= 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 0.00e+00 Number of triplets: 1096 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 4.198 ( -0.000 11.003 1.776) 11.146 4.278 ( -0.000 17.651 1.234) 17.694 9.887 ( -0.000 -10.327 34.440) 35.955 12.100 ( 0.000 -12.923 -8.487) 15.460 12.311 ( -0.000 4.601 0.396) 4.618 12.519 ( 0.000 -0.167 -14.693) 14.694 ======================= 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 0.00e+00 Number of triplets: 2048 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 4.274 ( 9.835 13.701 1.299) 16.915 4.669 ( -18.157 23.144 0.848) 29.429 10.043 ( 4.367 -13.278 20.549) 24.853 11.738 ( 4.835 -21.248 -12.140) 24.945 12.306 ( 6.072 2.818 -0.571) 6.718 12.518 ( -7.595 5.557 -2.815) 9.823 ======================= 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 0.00e+00 Number of triplets: 1088 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 4.322 ( 10.668 13.048 0.000) 16.854 5.158 ( -18.438 21.910 0.000) 28.636 9.944 ( 6.877 -13.323 -0.000) 14.993 11.330 ( 7.587 -21.473 -0.000) 22.774 12.270 ( 4.020 1.904 -0.000) 4.448 12.659 ( -7.479 5.406 0.000) 9.228 ======================= 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 0.00e+00 Number of triplets: 580 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 4.217 ( -0.000 11.926 0.000) 11.926 4.288 ( -0.000 17.969 0.000) 17.969 10.341 ( 0.000 -11.340 0.000) 11.340 11.923 ( 0.000 -18.239 0.000) 18.239 12.338 ( -0.000 7.331 -0.000) 7.331 12.350 ( -0.000 2.189 0.000) 2.189 ======================= 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 0.00e+00 Number of triplets: 1098 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 3.433 ( -0.000 -1.170 28.398) 28.422 4.229 ( -0.000 26.068 16.317) 30.753 6.777 ( -0.000 17.401 46.020) 49.199 12.433 ( 0.000 -2.552 -10.381) 10.691 12.614 ( 0.000 2.778 -5.452) 6.120 13.443 ( 0.000 -17.008 -12.273) 20.974 ======================= 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 0.00e+00 Number of triplets: 2048 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 3.710 ( 4.266 -0.707 25.476) 25.840 4.616 ( 9.594 20.749 14.533) 27.088 7.539 ( -13.798 18.236 37.140) 43.616 12.256 ( -1.582 -8.873 -12.035) 15.036 12.558 ( 0.445 -1.736 -5.265) 5.561 13.135 ( 3.219 -8.790 -10.359) 13.962 ======================= 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 0.00e+00 Number of triplets: 2052 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 3.896 ( 9.689 0.005 21.842) 23.895 4.831 ( 16.750 11.933 17.521) 27.018 8.326 ( -21.258 19.579 25.889) 38.800 11.961 ( -1.059 -17.046 -15.956) 23.373 12.469 ( -0.595 -2.804 -4.424) 5.271 12.953 ( 3.902 -0.075 -6.243) 7.363 ======================= 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 0.00e+00 Number of triplets: 2048 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 3.995 ( 13.883 0.351 19.010) 23.543 4.926 ( 20.853 4.738 20.781) 29.818 9.004 ( -19.689 15.687 12.740) 28.214 11.582 ( -1.790 -15.403 -17.045) 23.043 12.418 ( -2.118 -1.362 -3.275) 4.131 12.874 ( 2.963 1.304 -2.620) 4.164 ======================= 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 0.00e+00 Number of triplets: 1034 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 4.026 ( 16.722 0.000 16.722) 23.648 4.950 ( 22.109 0.000 22.109) 31.267 9.307 ( -5.464 0.000 -5.464) 7.728 11.378 ( -9.663 0.000 -9.663) 13.665 12.404 ( -2.760 0.000 -2.760) 3.904 12.850 ( 0.600 -0.000 0.600) 0.849 ======================= 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 0.00e+00 Number of triplets: 1088 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 4.003 ( -0.000 3.256 20.643) 20.899 4.518 ( -0.000 23.782 9.562) 25.633 7.809 ( -0.000 5.295 44.046) 44.363 12.218 ( 0.000 -6.863 -8.484) 10.912 12.498 ( 0.000 2.847 -4.506) 5.330 13.131 ( 0.000 -12.141 -14.828) 19.164 ======================= 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 0.00e+00 Number of triplets: 2048 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 4.211 ( 9.470 5.018 17.581) 20.590 4.898 ( -2.184 18.715 10.616) 21.627 8.366 ( -6.193 6.649 35.131) 36.287 11.976 ( -0.329 -15.962 -13.313) 20.788 12.447 ( 1.192 -1.144 -4.206) 4.519 12.897 ( 0.831 -1.676 -9.762) 9.939 ======================= 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 0.00e+00 Number of triplets: 2048 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 4.321 ( 14.643 6.350 14.864) 21.810 5.202 ( 2.680 8.884 14.641) 17.333 8.887 ( -9.495 8.654 23.404) 26.698 11.572 ( 0.716 -19.379 -18.321) 26.678 12.382 ( 0.511 -0.550 -3.175) 3.263 12.830 ( -0.465 2.248 -4.128) 4.723 ======================= 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 0.00e+00 Number of triplets: 2048 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 4.365 ( 17.690 5.930 12.830) 22.643 5.368 ( 8.187 -0.439 16.899) 18.783 9.238 ( -3.622 2.954 8.145) 9.391 11.204 ( -4.120 -8.945 -15.403) 18.282 12.350 ( -0.259 0.845 -2.636) 2.780 12.838 ( -2.106 0.812 -0.523) 2.316 ======================= 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 0.00e+00 Number of triplets: 2048 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 4.340 ( 20.233 4.495 9.970) 23.000 5.397 ( 10.214 -8.268 15.440) 20.276 9.137 ( 12.199 -11.263 -7.649) 18.281 11.206 ( -14.309 10.597 -5.262) 18.567 12.346 ( -0.944 2.224 -2.091) 3.196 12.877 ( -4.176 -1.353 1.402) 4.608 ======================= 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 0.00e+00 Number of triplets: 2048 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 4.228 ( 22.792 3.125 5.573) 23.671 5.296 ( 8.936 -15.592 9.538) 20.346 8.641 ( 24.584 -16.492 -9.599) 31.121 11.548 ( -17.137 19.287 -0.896) 25.816 12.380 ( -2.257 3.716 -0.985) 4.458 12.931 ( -6.200 -2.565 1.507) 6.877 ======================= 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 0.00e+00 Number of triplets: 1096 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 4.015 ( 25.034 1.876 -0.000) 25.105 5.044 ( 8.510 -21.087 -0.000) 22.739 8.058 ( 32.859 -16.386 -0.000) 36.718 11.945 ( -15.021 16.992 0.000) 22.680 12.461 ( -4.111 4.819 0.000) 6.335 13.001 ( -8.106 -0.194 0.000) 8.109 ======================= 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 0.00e+00 Number of triplets: 1098 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 4.357 ( -0.000 10.396 10.524) 14.793 4.694 ( -0.000 23.615 6.173) 24.408 8.776 ( -0.000 -5.207 40.187) 40.523 12.010 ( 0.000 -14.523 -11.016) 18.228 12.415 ( 0.000 1.683 -2.707) 3.187 12.797 ( 0.000 -3.444 -13.134) 13.579 ======================= 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 0.00e+00 Number of triplets: 2048 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 4.509 ( 12.983 12.439 8.891) 20.058 5.105 ( -10.268 19.864 7.188) 23.488 9.134 ( -0.643 -4.562 31.534) 31.869 11.615 ( 1.598 -21.879 -18.274) 28.552 12.371 ( 2.360 -0.240 -2.419) 3.388 12.722 ( -2.624 3.802 -5.145) 6.915 ======================= 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 0.00e+00 Number of triplets: 2052 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 4.573 ( 16.708 12.287 7.313) 21.991 5.472 ( -6.074 10.523 8.361) 14.749 9.387 ( 0.965 -4.102 19.335) 19.789 11.143 ( 0.405 -17.475 -17.867) 24.995 12.324 ( 1.981 0.790 -1.789) 2.784 12.771 ( -4.182 2.872 -1.245) 5.224 ======================= 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 0.00e+00 Number of triplets: 2048 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 4.566 ( 19.239 10.079 4.500) 22.180 5.648 ( 0.270 -1.188 6.653) 6.764 9.376 ( 10.669 -11.099 3.525) 15.794 10.929 ( -9.038 0.079 -7.120) 11.506 12.305 ( 1.108 1.885 -1.098) 2.447 12.839 ( -5.172 0.358 0.229) 5.190 ======================= 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 0.00e+00 Number of triplets: 1098 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 4.457 ( 21.514 6.832 -0.000) 22.573 5.586 ( 4.539 -11.346 -0.000) 12.220 9.036 ( 20.137 -15.798 -0.000) 25.595 11.145 ( -16.078 14.760 0.000) 21.826 12.320 ( -0.255 2.973 0.000) 2.984 12.896 ( -5.919 -1.829 0.000) 6.195 ======================= 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 0.00e+00 Number of triplets: 1088 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 4.516 ( 0.000 15.325 4.186) 15.886 4.797 ( -0.000 25.674 2.708) 25.816 9.608 ( -0.000 -12.415 31.043) 33.433 11.680 ( 0.000 -22.563 -16.899) 28.190 12.373 ( 0.000 0.160 -1.047) 1.059 12.584 ( -0.000 5.720 -5.345) 7.829 ======================= 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 0.00e+00 Number of triplets: 2048 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 4.640 ( 13.803 16.341 2.826) 21.576 5.214 ( -13.124 22.634 2.321) 26.266 9.737 ( 2.536 -12.163 17.814) 21.719 11.208 ( 2.093 -23.311 -13.690) 27.115 12.335 ( 3.227 0.132 -0.757) 3.317 12.654 ( -4.646 5.716 -1.217) 7.466 ======================= 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 0.00e+00 Number of triplets: 1096 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 4.657 ( 17.063 14.329 0.000) 22.282 5.569 ( -8.729 12.315 0.000) 15.094 9.651 ( 6.609 -11.853 -0.000) 13.571 10.893 ( -1.699 -14.049 -0.000) 14.152 12.303 ( 2.581 1.075 -0.000) 2.796 12.759 ( -5.460 3.012 0.000) 6.236 ======================= 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 0.00e+00 Number of triplets: 589 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 4.564 ( -0.000 16.937 0.000) 16.937 4.824 ( -0.000 26.942 0.000) 26.942 10.027 ( 0.000 -14.784 0.000) 14.784 11.418 ( 0.000 -24.808 0.000) 24.808 12.362 ( 0.000 -0.571 0.000) 0.571 12.528 ( -0.000 8.312 0.000) 8.312 ======================= 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 0.00e+00 Number of triplets: 1088 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 4.518 ( -0.000 2.410 18.019) 18.180 5.213 ( -0.000 20.514 6.777) 21.605 8.773 ( -0.000 5.910 29.628) 30.212 11.579 ( -0.000 -21.189 -17.579) 27.532 12.389 ( 0.000 -2.772 -2.239) 3.563 12.825 ( -0.000 3.710 -6.658) 7.622 ======================= 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 0.00e+00 Number of triplets: 2048 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 4.682 ( 8.217 1.269 15.985) 18.018 5.481 ( 2.060 12.538 7.270) 14.639 9.156 ( -2.410 6.496 20.406) 21.550 11.143 ( -1.310 -17.161 -18.018) 24.917 12.346 ( -0.128 -1.628 -0.925) 1.877 12.808 ( -0.572 2.932 -4.094) 5.068 ======================= 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 0.00e+00 Number of triplets: 1032 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 4.733 ( 12.914 0.000 12.914) 18.263 5.587 ( 6.088 0.000 6.088) 8.609 9.350 ( 6.457 0.000 6.457) 9.132 10.920 ( -9.889 -0.000 -9.889) 13.985 12.332 ( -0.447 0.000 -0.447) 0.632 12.805 ( -1.960 0.000 -1.960) 2.772 ======================= 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 0.00e+00 Number of triplets: 1096 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 4.820 ( -0.000 9.479 8.544) 12.762 5.351 ( 0.000 20.700 4.812) 21.252 9.396 ( -0.000 -4.679 23.841) 24.295 11.149 ( -0.000 -21.679 -18.721) 28.643 12.354 ( 0.000 -1.277 -0.964) 1.600 12.716 ( -0.000 4.879 -2.838) 5.645 ======================= 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 0.00e+00 Number of triplets: 2048 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 4.931 ( 10.372 7.393 5.525) 13.884 5.608 ( -2.573 9.858 3.189) 10.675 9.538 ( 3.525 -4.539 10.988) 12.400 10.782 ( -3.476 -11.228 -10.918) 16.043 12.331 ( 0.802 -0.228 -0.357) 0.907 12.750 ( -2.167 2.280 -1.114) 3.337 ======================= 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 0.00e+00 Number of triplets: 1088 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 4.887 ( 14.688 4.185 -0.000) 15.273 5.659 ( 1.867 -5.055 -0.000) 5.389 9.426 ( 13.522 -6.813 -0.000) 15.141 10.799 ( -13.247 6.715 0.000) 14.852 12.326 ( 0.431 1.059 0.000) 1.144 12.784 ( -3.454 -0.927 0.000) 3.577 ======================= 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 0.00e+00 Number of triplets: 580 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 4.917 ( -0.000 12.309 0.000) 12.309 5.409 ( -0.000 21.449 0.000) 21.449 9.725 ( 0.000 -10.369 0.000) 10.369 10.876 ( 0.000 -20.120 0.000) 20.120 12.342 ( 0.000 -0.856 0.000) 0.856 12.686 ( -0.000 5.028 0.000) 5.028 ======================= 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 0.00e+00 Number of triplets: 299 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 5.066 ( -0.000 -0.000 0.000) 0.000 5.677 ( 0.000 -0.000 0.000) 0.000 9.599 ( -0.000 -0.000 0.000) 0.000 10.623 ( -0.000 -0.000 0.000) 0.000 12.332 ( 0.000 -0.000 0.000) 0.000 12.745 ( -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 42117.285 42117.285 42117.285 0.000 -0.000 -0.000 3/24576 20.0 15660.229 15660.229 15660.229 0.000 -0.000 -0.000 3/24576 30.0 8245.193 8245.193 8245.193 0.000 -0.000 -0.000 3/24576 40.0 4870.948 4870.948 4870.948 0.000 -0.000 -0.000 3/24576 50.0 3055.551 3055.551 3055.551 0.000 -0.000 -0.000 3/24576 60.0 1954.952 1954.952 1954.952 0.000 -0.000 -0.000 3/24576 70.0 1293.381 1293.381 1293.381 0.000 -0.000 -0.000 3/24576 80.0 901.104 901.104 901.104 0.000 -0.000 -0.000 3/24576 90.0 662.048 662.048 662.048 0.000 -0.000 -0.000 3/24576 100.0 509.617 509.617 509.617 0.000 -0.000 -0.000 3/24576 110.0 407.738 407.738 407.738 0.000 -0.000 -0.000 3/24576 120.0 336.644 336.644 336.644 0.000 -0.000 -0.000 3/24576 130.0 285.117 285.117 285.117 0.000 -0.000 -0.000 3/24576 140.0 246.531 246.531 246.531 0.000 -0.000 -0.000 3/24576 150.0 216.809 216.809 216.809 0.000 -0.000 -0.000 3/24576 160.0 193.353 193.353 193.353 0.000 -0.000 -0.000 3/24576 170.0 174.450 174.450 174.450 0.000 -0.000 -0.000 3/24576 180.0 158.935 158.935 158.935 0.000 -0.000 -0.000 3/24576 190.0 145.997 145.997 145.997 0.000 -0.000 -0.000 3/24576 200.0 135.057 135.057 135.057 0.000 -0.000 -0.000 3/24576 210.0 125.692 125.692 125.692 0.000 -0.000 -0.000 3/24576 220.0 117.589 117.589 117.589 0.000 -0.000 -0.000 3/24576 230.0 110.510 110.510 110.510 0.000 -0.000 -0.000 3/24576 240.0 104.272 104.272 104.272 0.000 -0.000 -0.000 3/24576 250.0 98.733 98.733 98.733 0.000 -0.000 -0.000 3/24576 260.0 93.782 93.782 93.782 0.000 -0.000 -0.000 3/24576 270.0 89.328 89.328 89.328 0.000 -0.000 -0.000 3/24576 280.0 85.299 85.299 85.299 0.000 -0.000 -0.000 3/24576 290.0 81.637 81.637 81.637 0.000 -0.000 -0.000 3/24576 300.0 78.292 78.292 78.292 0.000 -0.000 -0.000 3/24576 310.0 75.224 75.224 75.224 0.000 -0.000 -0.000 3/24576 320.0 72.399 72.399 72.399 0.000 -0.000 -0.000 3/24576 330.0 69.789 69.789 69.789 0.000 -0.000 -0.000 3/24576 340.0 67.370 67.370 67.370 0.000 -0.000 -0.000 3/24576 350.0 65.121 65.121 65.121 0.000 -0.000 -0.000 3/24576 360.0 63.024 63.024 63.024 0.000 -0.000 -0.000 3/24576 370.0 61.064 61.064 61.064 0.000 -0.000 -0.000 3/24576 380.0 59.227 59.227 59.227 0.000 -0.000 -0.000 3/24576 390.0 57.503 57.503 57.503 0.000 -0.000 -0.000 3/24576 400.0 55.880 55.880 55.880 0.000 -0.000 -0.000 3/24576 410.0 54.350 54.350 54.350 0.000 -0.000 -0.000 3/24576 420.0 52.905 52.905 52.905 0.000 -0.000 -0.000 3/24576 430.0 51.538 51.538 51.538 0.000 -0.000 -0.000 3/24576 440.0 50.242 50.242 50.242 0.000 -0.000 -0.000 3/24576 450.0 49.012 49.012 49.012 0.000 -0.000 -0.000 3/24576 460.0 47.843 47.843 47.843 0.000 -0.000 -0.000 3/24576 470.0 46.730 46.730 46.730 0.000 -0.000 -0.000 3/24576 480.0 45.670 45.670 45.670 0.000 -0.000 -0.000 3/24576 490.0 44.658 44.658 44.658 0.000 -0.000 -0.000 3/24576 500.0 43.692 43.692 43.692 0.000 -0.000 -0.000 3/24576 510.0 42.768 42.768 42.768 0.000 -0.000 -0.000 3/24576 520.0 41.883 41.883 41.883 0.000 -0.000 -0.000 3/24576 530.0 41.035 41.035 41.035 0.000 -0.000 -0.000 3/24576 540.0 40.222 40.222 40.222 0.000 -0.000 -0.000 3/24576 550.0 39.441 39.441 39.441 0.000 -0.000 -0.000 3/24576 560.0 38.691 38.691 38.691 0.000 -0.000 -0.000 3/24576 570.0 37.969 37.969 37.969 0.000 -0.000 -0.000 3/24576 580.0 37.275 37.275 37.275 0.000 -0.000 -0.000 3/24576 590.0 36.606 36.606 36.606 0.000 -0.000 -0.000 3/24576 600.0 35.961 35.961 35.961 0.000 -0.000 -0.000 3/24576 610.0 35.339 35.339 35.339 0.000 -0.000 -0.000 3/24576 620.0 34.739 34.739 34.739 0.000 -0.000 -0.000 3/24576 630.0 34.159 34.159 34.159 0.000 -0.000 -0.000 3/24576 640.0 33.599 33.599 33.599 0.000 -0.000 -0.000 3/24576 650.0 33.057 33.057 33.057 0.000 -0.000 -0.000 3/24576 660.0 32.532 32.532 32.532 0.000 -0.000 -0.000 3/24576 670.0 32.025 32.025 32.025 0.000 -0.000 -0.000 3/24576 680.0 31.533 31.533 31.533 0.000 -0.000 -0.000 3/24576 690.0 31.056 31.056 31.056 0.000 -0.000 -0.000 3/24576 700.0 30.594 30.594 30.594 0.000 -0.000 -0.000 3/24576 710.0 30.146 30.146 30.146 0.000 -0.000 -0.000 3/24576 720.0 29.711 29.711 29.711 0.000 -0.000 -0.000 3/24576 730.0 29.288 29.288 29.288 0.000 -0.000 -0.000 3/24576 740.0 28.878 28.878 28.878 0.000 -0.000 -0.000 3/24576 750.0 28.479 28.479 28.479 0.000 -0.000 -0.000 3/24576 760.0 28.091 28.091 28.091 0.000 -0.000 -0.000 3/24576 770.0 27.714 27.714 27.714 0.000 -0.000 -0.000 3/24576 780.0 27.346 27.346 27.346 0.000 -0.000 -0.000 3/24576 790.0 26.989 26.989 26.989 0.000 -0.000 -0.000 3/24576 800.0 26.641 26.641 26.641 0.000 -0.000 -0.000 3/24576 810.0 26.302 26.302 26.302 0.000 -0.000 -0.000 3/24576 820.0 25.971 25.971 25.971 0.000 -0.000 -0.000 3/24576 830.0 25.649 25.649 25.649 0.000 -0.000 -0.000 3/24576 840.0 25.335 25.335 25.335 0.000 -0.000 -0.000 3/24576 850.0 25.029 25.029 25.029 0.000 -0.000 -0.000 3/24576 860.0 24.730 24.730 24.730 0.000 -0.000 -0.000 3/24576 870.0 24.438 24.438 24.438 0.000 -0.000 -0.000 3/24576 880.0 24.153 24.153 24.153 0.000 -0.000 -0.000 3/24576 890.0 23.874 23.874 23.874 0.000 -0.000 -0.000 3/24576 900.0 23.602 23.602 23.602 0.000 -0.000 -0.000 3/24576 910.0 23.337 23.337 23.337 0.000 -0.000 -0.000 3/24576 920.0 23.077 23.077 23.077 0.000 -0.000 -0.000 3/24576 930.0 22.823 22.823 22.823 0.000 -0.000 -0.000 3/24576 940.0 22.575 22.575 22.575 0.000 -0.000 -0.000 3/24576 950.0 22.332 22.332 22.332 0.000 -0.000 -0.000 3/24576 960.0 22.094 22.094 22.094 0.000 -0.000 -0.000 3/24576 970.0 21.861 21.861 21.861 0.000 -0.000 -0.000 3/24576 980.0 21.633 21.633 21.633 0.000 -0.000 -0.000 3/24576 990.0 21.410 21.410 21.410 0.000 -0.000 -0.000 3/24576 1000.0 21.192 21.192 21.192 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 18:52:13]------------------------- _ ___ _ __ __| | / _ \ '_ \ / _` | | __/ | | | (_| | \___|_| |_|\__,_|