----------------------------- ------- calculate fc2 ------- ----------------------------- _ _ __ | |__ ___ _ __ ___ _ __ _ _ | '_ \| '_ \ / _ \| '_ \ / _ \ | '_ \| | | | | |_) | | | | (_) | | | | (_) || |_) | |_| | | .__/|_| |_|\___/|_| |_|\___(_) .__/ \__, | |_| |_| |___/ 2.47.1 -------------------------[time 2026-01-07 19:04:34]------------------------- Compiled with OpenMP support (max 128 threads). Running in phonopy.load mode. Python version 3.14.2 Spglib version 2.6.1 Crystal structure was read from "phonopy_mlp_eval_fc2_dataset.yaml.xz". Unit of length: angstrom Settings: Supercell: [2 2 2] Primitive matrix: [0. 0.5 0.5] [0.5 0. 0.5] [0.5 0.5 0. ] Spacegroup: F-43m (216) Number of symmetry operations in supercell: 768 ------------------------------ primitive cell ------------------------------ Lattice vectors: a 0.000000000000000 2.835163930000000 2.835163930000000 b 2.835163930000000 0.000000000000000 2.835163930000000 c 2.835163930000000 2.835163930000000 0.000000000000000 Atomic positions (fractional): *1 Al 0.00000000000000 0.00000000000000 0.00000000000000 26.982 *2 As 0.25000000000000 0.25000000000000 0.25000000000000 74.922 -------------------------------- unit cell --------------------------------- Lattice vectors: a 5.670327860000000 0.000000000000000 0.000000000000000 b 0.000000000000000 5.670327860000000 0.000000000000000 c 0.000000000000000 0.000000000000000 5.670327860000000 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 As 0.25000000000000 0.75000000000000 0.75000000000000 74.922 > 2 6 As 0.25000000000000 0.25000000000000 0.25000000000000 74.922 > 2 7 As 0.75000000000000 0.75000000000000 0.25000000000000 74.922 > 2 8 As 0.75000000000000 0.25000000000000 0.75000000000000 74.922 > 2 -------------------------------- super cell -------------------------------- Lattice vectors: a 11.340655720000001 0.000000000000000 0.000000000000000 b 0.000000000000000 11.340655720000001 0.000000000000000 c 0.000000000000000 0.000000000000000 11.340655720000001 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 As 0.12500000000000 0.37500000000000 0.37500000000000 74.922 > 2 34 As 0.62500000000000 0.37500000000000 0.37500000000000 74.922 > 2 35 As 0.12500000000000 0.87500000000000 0.37500000000000 74.922 > 2 36 As 0.62500000000000 0.87500000000000 0.37500000000000 74.922 > 2 37 As 0.12500000000000 0.37500000000000 0.87500000000000 74.922 > 2 38 As 0.62500000000000 0.37500000000000 0.87500000000000 74.922 > 2 39 As 0.12500000000000 0.87500000000000 0.87500000000000 74.922 > 2 40 As 0.62500000000000 0.87500000000000 0.87500000000000 74.922 > 2 41 As 0.12500000000000 0.12500000000000 0.12500000000000 74.922 > 2 42 As 0.62500000000000 0.12500000000000 0.12500000000000 74.922 > 2 43 As 0.12500000000000 0.62500000000000 0.12500000000000 74.922 > 2 44 As 0.62500000000000 0.62500000000000 0.12500000000000 74.922 > 2 45 As 0.12500000000000 0.12500000000000 0.62500000000000 74.922 > 2 46 As 0.62500000000000 0.12500000000000 0.62500000000000 74.922 > 2 47 As 0.12500000000000 0.62500000000000 0.62500000000000 74.922 > 2 48 As 0.62500000000000 0.62500000000000 0.62500000000000 74.922 > 2 49 As 0.37500000000000 0.37500000000000 0.12500000000000 74.922 > 2 50 As 0.87500000000000 0.37500000000000 0.12500000000000 74.922 > 2 51 As 0.37500000000000 0.87500000000000 0.12500000000000 74.922 > 2 52 As 0.87500000000000 0.87500000000000 0.12500000000000 74.922 > 2 53 As 0.37500000000000 0.37500000000000 0.62500000000000 74.922 > 2 54 As 0.87500000000000 0.37500000000000 0.62500000000000 74.922 > 2 55 As 0.37500000000000 0.87500000000000 0.62500000000000 74.922 > 2 56 As 0.87500000000000 0.87500000000000 0.62500000000000 74.922 > 2 57 As 0.37500000000000 0.12500000000000 0.37500000000000 74.922 > 2 58 As 0.87500000000000 0.12500000000000 0.37500000000000 74.922 > 2 59 As 0.37500000000000 0.62500000000000 0.37500000000000 74.922 > 2 60 As 0.87500000000000 0.62500000000000 0.37500000000000 74.922 > 2 61 As 0.37500000000000 0.12500000000000 0.87500000000000 74.922 > 2 62 As 0.87500000000000 0.12500000000000 0.87500000000000 74.922 > 2 63 As 0.37500000000000 0.62500000000000 0.87500000000000 74.922 > 2 64 As 0.87500000000000 0.62500000000000 0.87500000000000 74.922 > 2 ---------------------------------------------------------------------------- NAC parameters were read from "phonopy_mlp_eval_fc2_dataset.yaml.xz". --------------------------- Dielectric constant ---------------------------- 9.5525815 0.0000000 0.0000000 0.0000000 9.5525815 0.0000000 0.0000000 0.0000000 9.5525815 -------------------------- Born effective charges -------------------------- 1 Al 2.1460061 0.0000000 0.0000000 0.0000000 2.1460061 0.0000000 0.0000000 0.0000000 2.1460061 2 As -2.1460061 0.0000000 0.0000000 0.0000000 -2.1460061 0.0000000 0.0000000 0.0000000 -2.1460061 ---------------------------------------------------------------------------- Displacement-force dataset was read from "phonopy_mlp_eval_fc2_dataset.yaml.xz". -------------------------------- Symfc start ------------------------------- Symfc version 1.5.4 (https://github.com/symfc/symfc) Citation: A. Seko and A. Togo, Phys. Rev. B, 110, 214302 (2024) Computing [2] order force constants. Permutation basis: 192/192 Permutation basis: 852/852 Construct permutation basis matrix. Finding block diagonal structure in projector. Using scipy connected_components. Rank of projector: 42 Number of blocks in projector: 42 Finding block diagonal structure in projector. Using scipy connected_components. Number of blocks in projector (Sum rule): 2 --- Eigsh_solver_block: 1 / 2 --- Block_size: 26 Use standard eigh solver. --- Eigsh_solver_block: 2 / 2 --- Block_size: 16 Use standard eigh solver. Tree of FC basis block matrices: - (42, 40), data: False |-- (16, 16), data: True |-- (26, 24), data: True ----- Solver_atoms: 1 -- 64 / 64 Time (Solver_compr_matrix_reshape): 0.002 Solver_block: 80 / 80 - Time: 0.011 Solver: Calculate X.T @ X and X.T @ y (disp @ compr @ eigvecs).T @ (disp @ compr @ eigvecs): 0.013 --------------------------------- Symfc end -------------------------------- Max drift of force constants: -0.00000000 (zz) -0.00000000 (zz) Permutation basis: 192/192 Permutation basis: 852/852 Construct permutation basis matrix. Finding block diagonal structure in projector. Using scipy connected_components. Rank of projector: 42 Number of blocks in projector: 42 Finding block diagonal structure in projector. Using scipy connected_components. Number of blocks in projector (Sum rule): 2 --- Eigsh_solver_block: 1 / 2 --- Block_size: 26 Use standard eigh solver. --- Eigsh_solver_block: 2 / 2 --- Block_size: 16 Use standard eigh solver. Tree of FC basis block matrices: - (42, 40), data: False |-- (16, 16), data: True |-- (26, 24), data: True Max drift after symmetrization by symfc projector: 0.00000000 (zz) 0.00000000 (zz) Force constants are written into "force_constants.hdf5". ---------------------------------------------------------------------------- One of the following run modes may be specified for phonon calculations. - Mesh sampling (MESH, --mesh) - Q-points (QPOINTS, --qpoints) - Band structure (BAND, --band) - Animation (ANIME, --anime) - Modulation (MODULATION, --modulation) - Characters of Irreps (IRREPS, --irreps) - Create displacements (CREATE_DISPLACEMENTS, -d) ---------------------------------------------------------------------------- Summary of calculation was written in "phonopy.yaml". -------------------------[time 2026-01-07 19:04:36]------------------------- _ ___ _ __ __| | / _ \ '_ \ / _` | | __/ | | | (_| | \___|_| |_|\__,_| ---------------------------- ------ calculate fc3 ------- ---------------------------- _ _____ _ __ | |__ ___ _ __ ___|___ / _ __ _ _ | '_ \| '_ \ / _ \| '_ \ / _ \ |_ \| '_ \| | | | | |_) | | | | (_) | | | | (_) |__) | |_) | |_| | | .__/|_| |_|\___/|_| |_|\___/____/| .__/ \__, | |_| |_| |___/ 3.23.0 -------------------------[time 2026-01-07 19:04:36]------------------------- Compiled with OpenMP support (max 128 threads). Running in phono3py.load mode. Python version 3.14.2 Spglib version 2.6.1 ----------------------------- General settings ----------------------------- Run mode: force constants HDF5 data compression filter: gzip Crystal structure was read from "phono3py_mlp_eval_fc3_disp.yaml.xz". Supercell (dim): [2 2 2] Primitive matrix: [0. 0.5 0.5] [0.5 0. 0.5] [0.5 0.5 0. ] Spacegroup: F-43m (216) ------------------------------ primitive cell ------------------------------ Lattice vectors: a 0.000000000000000 2.835163930000000 2.835163930000000 b 2.835163930000000 0.000000000000000 2.835163930000000 c 2.835163930000000 2.835163930000000 0.000000000000000 Atomic positions (fractional): 1 Al 0.00000000000000 0.00000000000000 0.00000000000000 26.982 2 As 0.25000000000000 0.25000000000000 0.25000000000000 74.922 -------------------------------- supercell --------------------------------- Lattice vectors: a 11.340655720000001 0.000000000000000 0.000000000000000 b 0.000000000000000 11.340655720000001 0.000000000000000 c 0.000000000000000 0.000000000000000 11.340655720000001 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 As 0.12500000000000 0.37500000000000 0.37500000000000 74.922 > 33 34 As 0.62500000000000 0.37500000000000 0.37500000000000 74.922 > 33 35 As 0.12500000000000 0.87500000000000 0.37500000000000 74.922 > 33 36 As 0.62500000000000 0.87500000000000 0.37500000000000 74.922 > 33 37 As 0.12500000000000 0.37500000000000 0.87500000000000 74.922 > 33 38 As 0.62500000000000 0.37500000000000 0.87500000000000 74.922 > 33 39 As 0.12500000000000 0.87500000000000 0.87500000000000 74.922 > 33 40 As 0.62500000000000 0.87500000000000 0.87500000000000 74.922 > 33 41 As 0.12500000000000 0.12500000000000 0.12500000000000 74.922 > 33 42 As 0.62500000000000 0.12500000000000 0.12500000000000 74.922 > 33 43 As 0.12500000000000 0.62500000000000 0.12500000000000 74.922 > 33 44 As 0.62500000000000 0.62500000000000 0.12500000000000 74.922 > 33 45 As 0.12500000000000 0.12500000000000 0.62500000000000 74.922 > 33 46 As 0.62500000000000 0.12500000000000 0.62500000000000 74.922 > 33 47 As 0.12500000000000 0.62500000000000 0.62500000000000 74.922 > 33 48 As 0.62500000000000 0.62500000000000 0.62500000000000 74.922 > 33 49 As 0.37500000000000 0.37500000000000 0.12500000000000 74.922 > 33 50 As 0.87500000000000 0.37500000000000 0.12500000000000 74.922 > 33 51 As 0.37500000000000 0.87500000000000 0.12500000000000 74.922 > 33 52 As 0.87500000000000 0.87500000000000 0.12500000000000 74.922 > 33 53 As 0.37500000000000 0.37500000000000 0.62500000000000 74.922 > 33 54 As 0.87500000000000 0.37500000000000 0.62500000000000 74.922 > 33 55 As 0.37500000000000 0.87500000000000 0.62500000000000 74.922 > 33 56 As 0.87500000000000 0.87500000000000 0.62500000000000 74.922 > 33 57 As 0.37500000000000 0.12500000000000 0.37500000000000 74.922 > 33 58 As 0.87500000000000 0.12500000000000 0.37500000000000 74.922 > 33 59 As 0.37500000000000 0.62500000000000 0.37500000000000 74.922 > 33 60 As 0.87500000000000 0.62500000000000 0.37500000000000 74.922 > 33 61 As 0.37500000000000 0.12500000000000 0.87500000000000 74.922 > 33 62 As 0.87500000000000 0.12500000000000 0.87500000000000 74.922 > 33 63 As 0.37500000000000 0.62500000000000 0.87500000000000 74.922 > 33 64 As 0.87500000000000 0.62500000000000 0.87500000000000 74.922 > 33 ---------------------------------------------------------------------------- NAC parameters were read from "phono3py_mlp_eval_fc3_disp.yaml.xz". --------------------------- Dielectric constant ---------------------------- 9.5525815 0.0000000 0.0000000 0.0000000 9.5525815 0.0000000 0.0000000 0.0000000 9.5525815 -------------------------- Born effective charges -------------------------- 1 Al 2.1460061 0.0000000 0.0000000 0.0000000 2.1460061 0.0000000 0.0000000 0.0000000 2.1460061 2 As -2.1460061 0.0000000 0.0000000 0.0000000 -2.1460061 0.0000000 0.0000000 0.0000000 -2.1460061 ---------------------------------------------------------------------------- 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: -0.00000004 (yxz) -0.00000004 (yxz) -0.00000004 (yzx) fc3 was written into "fc3.hdf5". Max drift of fc2: -0.00000000 (zz) -0.00000000 (zz) fc2 was written into "fc2.hdf5". --------------------------- Calculation settings --------------------------- Non-analytical term correction (NAC): True NAC unit conversion factor: 14.39965 BZ integration: Tetrahedron-method Temperatures: 0.0 300.0 Cutoff frequency: 0.01 Frequency conversion factor to THz: 15.63330 ----------- None of ph-ph interaction calculation was performed. ----------- Summary of calculation was written in "phono3py.yaml". -------------------------[time 2026-01-07 19:04:37]------------------------- _ ___ _ __ __| | / _ \ '_ \ / _` | | __/ | | | (_| | \___|_| |_|\__,_| ---------------------------- ------ calculate LTC ------- ---------------------------- _ _____ _ __ | |__ ___ _ __ ___|___ / _ __ _ _ | '_ \| '_ \ / _ \| '_ \ / _ \ |_ \| '_ \| | | | | |_) | | | | (_) | | | | (_) |__) | |_) | |_| | | .__/|_| |_|\___/|_| |_|\___/____/| .__/ \__, | |_| |_| |___/ 3.23.0 -------------------------[time 2026-01-07 19:04:37]------------------------- Compiled with OpenMP support (max 128 threads). Running in phono3py.load mode. Python version 3.14.2 Spglib version 2.6.1 ----------------------------- General settings ----------------------------- Run mode: conductivity-RTA HDF5 data compression filter: gzip Crystal structure was read from "phono3py.yaml". Supercell (dim): [2 2 2] Primitive matrix: [0. 0.5 0.5] [0.5 0. 0.5] [0.5 0.5 0. ] Spacegroup: F-43m (216) ------------------------------ primitive cell ------------------------------ Lattice vectors: a 0.000000000000000 2.835163930000000 2.835163930000000 b 2.835163930000000 0.000000000000000 2.835163930000000 c 2.835163930000000 2.835163930000000 0.000000000000000 Atomic positions (fractional): 1 Al 0.00000000000000 0.00000000000000 0.00000000000000 26.982 2 As 0.25000000000000 0.25000000000000 0.25000000000000 74.922 -------------------------------- supercell --------------------------------- Lattice vectors: a 11.340655720000001 0.000000000000000 0.000000000000000 b 0.000000000000000 11.340655720000001 0.000000000000000 c 0.000000000000000 0.000000000000000 11.340655720000001 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 As 0.12500000000000 0.37500000000000 0.37500000000000 74.922 > 33 34 As 0.62500000000000 0.37500000000000 0.37500000000000 74.922 > 33 35 As 0.12500000000000 0.87500000000000 0.37500000000000 74.922 > 33 36 As 0.62500000000000 0.87500000000000 0.37500000000000 74.922 > 33 37 As 0.12500000000000 0.37500000000000 0.87500000000000 74.922 > 33 38 As 0.62500000000000 0.37500000000000 0.87500000000000 74.922 > 33 39 As 0.12500000000000 0.87500000000000 0.87500000000000 74.922 > 33 40 As 0.62500000000000 0.87500000000000 0.87500000000000 74.922 > 33 41 As 0.12500000000000 0.12500000000000 0.12500000000000 74.922 > 33 42 As 0.62500000000000 0.12500000000000 0.12500000000000 74.922 > 33 43 As 0.12500000000000 0.62500000000000 0.12500000000000 74.922 > 33 44 As 0.62500000000000 0.62500000000000 0.12500000000000 74.922 > 33 45 As 0.12500000000000 0.12500000000000 0.62500000000000 74.922 > 33 46 As 0.62500000000000 0.12500000000000 0.62500000000000 74.922 > 33 47 As 0.12500000000000 0.62500000000000 0.62500000000000 74.922 > 33 48 As 0.62500000000000 0.62500000000000 0.62500000000000 74.922 > 33 49 As 0.37500000000000 0.37500000000000 0.12500000000000 74.922 > 33 50 As 0.87500000000000 0.37500000000000 0.12500000000000 74.922 > 33 51 As 0.37500000000000 0.87500000000000 0.12500000000000 74.922 > 33 52 As 0.87500000000000 0.87500000000000 0.12500000000000 74.922 > 33 53 As 0.37500000000000 0.37500000000000 0.62500000000000 74.922 > 33 54 As 0.87500000000000 0.37500000000000 0.62500000000000 74.922 > 33 55 As 0.37500000000000 0.87500000000000 0.62500000000000 74.922 > 33 56 As 0.87500000000000 0.87500000000000 0.62500000000000 74.922 > 33 57 As 0.37500000000000 0.12500000000000 0.37500000000000 74.922 > 33 58 As 0.87500000000000 0.12500000000000 0.37500000000000 74.922 > 33 59 As 0.37500000000000 0.62500000000000 0.37500000000000 74.922 > 33 60 As 0.87500000000000 0.62500000000000 0.37500000000000 74.922 > 33 61 As 0.37500000000000 0.12500000000000 0.87500000000000 74.922 > 33 62 As 0.87500000000000 0.12500000000000 0.87500000000000 74.922 > 33 63 As 0.37500000000000 0.62500000000000 0.87500000000000 74.922 > 33 64 As 0.87500000000000 0.62500000000000 0.87500000000000 74.922 > 33 ---------------------------------------------------------------------------- NAC parameters were read from "phono3py.yaml". --------------------------- Dielectric constant ---------------------------- 9.5525815 0.0000000 0.0000000 0.0000000 9.5525815 0.0000000 0.0000000 0.0000000 9.5525815 -------------------------- Born effective charges -------------------------- 1 Al 2.1460061 0.0000000 0.0000000 0.0000000 2.1460061 0.0000000 0.0000000 0.0000000 2.1460061 2 As -2.1460061 0.0000000 0.0000000 0.0000000 -2.1460061 0.0000000 0.0000000 0.0000000 -2.1460061 ---------------------------------------------------------------------------- fc3 was read from "fc3.hdf5". fc2 was read from "fc2.hdf5". ----------------------------- Force constants ------------------------------ Max drift of fc3: -0.00000004 (yxz) -0.00000004 (yxz) -0.00000004 (yzx) Max drift of fc2: 0.00000000 (zz) 0.00000000 (zz) --------------------------- Calculation settings --------------------------- Non-analytical term correction (NAC): True NAC unit conversion factor: 14.39965 BZ integration: Tetrahedron-method Temperature: 0.0 10.0 20.0 30.0 40.0 ... 1000.0 Cutoff frequency: 0.01 Frequency conversion factor to THz: 15.63330 Length for sampling mesh generation: 50.00 Generating grid system ... [ 15 15 15 ] fc3-r2q-transformation over three atoms: True --------------------------- Phonon calculations ---------------------------- Use NAC by Gonze et al. (no real space sum in current implementation) PRB 50, 13035(R) (1994), PRB 55, 10355 (1997) G-cutoff distance: 1.16, Number of G-points: 307, Lambda: 0.37 Running harmonic phonon calculations... -------------------- Lattice thermal conductivity (RTA) -------------------- ======================= Grid point 0 (1/120) ======================= q-point: ( 0.00 0.00 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 Number of triplets: 120 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.000 ( 0.000 0.000 0.000) 0.000 0.000 ( 0.000 0.000 0.000) 0.000 0.000 ( 0.000 0.000 0.000) 0.000 10.598 ( 0.000 0.000 -0.000) 0.000 10.598 ( -0.000 0.000 -0.000) 0.000 10.598 ( -0.000 0.000 0.000) 0.000 ======================= Grid point 1 (2/120) ======================= q-point: ( 0.07 0.00 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 Number of triplets: 344 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.594 ( -16.271 16.271 16.271) 28.182 0.594 ( -16.271 16.271 16.271) 28.182 1.219 ( -34.229 34.229 34.229) 59.287 10.578 ( 1.098 -1.098 -1.098) 1.903 10.578 ( 1.098 -1.098 -1.098) 1.903 11.599 ( 3.230 -3.230 -3.230) 5.594 ======================= Grid point 2 (3/120) ======================= q-point: ( 0.13 0.00 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 Number of triplets: 344 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.129 ( -13.851 13.851 13.851) 23.990 1.129 ( -13.851 13.851 13.851) 23.990 2.403 ( -32.727 32.727 32.727) 56.684 10.523 ( 1.930 -1.930 -1.930) 3.343 10.523 ( 1.930 -1.930 -1.930) 3.343 11.442 ( 5.384 -5.384 -5.384) 9.325 ======================= Grid point 3 (4/120) ======================= q-point: ( 0.20 0.00 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 Number of triplets: 344 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.557 ( -10.268 10.268 10.268) 17.785 1.557 ( -10.268 10.268 10.268) 17.785 3.513 ( -30.000 30.000 30.000) 51.962 10.448 ( 2.216 -2.216 -2.216) 3.838 10.448 ( 2.216 -2.216 -2.216) 3.838 11.240 ( 5.808 -5.808 -5.808) 10.059 ======================= Grid point 4 (5/120) ======================= q-point: ( 0.27 0.00 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 Number of triplets: 344 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.849 ( -6.294 6.294 6.294) 10.901 1.849 ( -6.294 6.294 6.294) 10.901 4.501 ( -25.714 25.714 25.714) 44.539 10.375 ( 1.853 -1.853 -1.853) 3.209 10.375 ( 1.853 -1.853 -1.853) 3.209 11.053 ( 4.564 -4.564 -4.564) 7.906 ======================= Grid point 5 (6/120) ======================= q-point: ( 0.33 0.00 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 Number of triplets: 344 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.008 ( -2.911 2.911 2.911) 5.042 2.008 ( -2.911 2.911 2.911) 5.042 5.306 ( -19.667 19.667 19.667) 34.064 10.322 ( 1.102 -1.102 -1.102) 1.908 10.322 ( 1.102 -1.102 -1.102) 1.908 10.928 ( 2.463 -2.463 -2.463) 4.266 ======================= Grid point 6 (7/120) ======================= q-point: ( 0.40 0.00 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 Number of triplets: 344 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.070 ( -0.848 0.848 0.848) 1.469 2.070 ( -0.848 0.848 0.848) 1.469 5.871 ( -12.202 12.202 12.202) 21.134 10.296 ( 0.427 -0.427 -0.427) 0.740 10.296 ( 0.427 -0.427 -0.427) 0.740 10.875 ( 0.701 -0.701 -0.701) 1.214 ======================= Grid point 7 (8/120) ======================= q-point: ( 0.47 0.00 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 Number of triplets: 344 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.084 ( -0.101 0.101 0.101) 0.175 2.084 ( -0.101 0.101 0.101) 0.175 6.159 ( -4.103 4.103 4.103) 7.106 10.288 ( 0.084 -0.084 -0.084) 0.145 10.288 ( 0.084 -0.084 -0.084) 0.145 10.865 ( 0.031 -0.031 -0.031) 0.054 ======================= Grid point 16 (9/120) ======================= q-point: ( 0.07 0.07 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 Number of triplets: 288 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.778 ( 0.000 -0.000 32.195) 32.195 0.778 ( 0.000 -0.000 32.195) 32.195 1.269 ( 0.000 -0.000 53.320) 53.320 10.534 ( -0.000 0.000 -5.241) 5.241 10.534 ( -0.000 0.000 -5.241) 5.241 11.651 ( -0.000 0.000 -0.514) 0.514 ======================= Grid point 17 (10/120) ======================= q-point: ( 0.13 0.07 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 Number of triplets: 904 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.202 ( -3.587 3.587 30.437) 30.857 1.209 ( -4.962 4.962 27.626) 28.504 2.164 ( -21.856 21.856 43.679) 53.509 10.460 ( -0.003 0.003 -7.061) 7.061 10.496 ( -2.099 2.099 -6.717) 7.343 11.554 ( 6.636 -6.636 -0.996) 9.438 ======================= Grid point 18 (11/120) ======================= q-point: ( 0.20 0.07 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 Number of triplets: 904 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.616 ( -4.542 4.542 21.527) 22.465 1.622 ( -2.645 2.645 27.440) 27.694 3.204 ( -26.477 26.477 34.538) 50.941 10.376 ( -0.301 0.301 -7.664) 7.676 10.461 ( -1.150 1.150 -5.869) 6.090 11.349 ( 8.495 -8.495 -2.409) 12.253 ======================= Grid point 19 (12/120) ======================= q-point: ( 0.27 0.07 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 Number of triplets: 904 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.914 ( -2.144 2.144 15.638) 15.929 1.952 ( 0.501 -0.501 23.905) 23.916 4.188 ( -25.970 25.970 26.876) 45.511 10.301 ( -0.856 0.856 -7.048) 7.151 10.415 ( 0.174 -0.174 -3.775) 3.783 11.122 ( 7.193 -7.193 -3.881) 10.888 ======================= Grid point 20 (13/120) ======================= q-point: ( 0.33 0.07 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 Number of triplets: 904 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.087 ( 0.553 -0.553 10.896) 10.924 2.159 ( 4.084 -4.084 20.638) 21.431 5.033 ( -22.347 22.347 19.240) 36.999 10.254 ( -1.502 1.502 -5.752) 6.132 10.368 ( 1.105 -1.105 -1.599) 2.235 10.938 ( 3.722 -3.722 -4.986) 7.251 ======================= Grid point 21 (14/120) ======================= q-point: ( 0.40 0.07 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 Number of triplets: 904 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.158 ( 2.518 -2.518 8.021) 8.776 2.256 ( 6.763 -6.763 18.302) 20.650 5.671 ( -16.263 16.263 11.211) 25.586 10.235 ( -1.977 1.977 -4.525) 5.319 10.328 ( 1.239 -1.239 -0.303) 1.778 10.833 ( 0.002 -0.002 -5.700) 5.700 ======================= Grid point 22 (15/120) ======================= q-point: ( 0.47 0.07 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 Number of triplets: 904 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.172 ( 3.430 -3.430 6.839) 8.384 2.288 ( 7.976 -7.976 17.263) 20.621 6.049 ( -8.680 8.680 2.978) 12.632 10.236 ( -2.149 2.149 -3.730) 4.811 10.302 ( 0.800 -0.800 -0.116) 1.137 10.794 ( -2.340 2.340 -6.223) 7.048 ======================= Grid point 23 (16/120) ======================= q-point: (-0.47 0.07 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 Number of triplets: 904 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.165 ( 3.658 -3.658 6.244) 8.109 2.300 ( 8.223 -8.223 17.391) 20.921 6.145 ( -0.568 0.568 -5.192) 5.253 10.246 ( -2.143 2.143 -3.092) 4.330 10.285 ( 0.272 -0.272 -0.864) 0.946 10.788 ( -3.165 3.165 -6.022) 7.503 ======================= Grid point 24 (17/120) ======================= q-point: (-0.40 0.07 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 Number of triplets: 904 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.143 ( 3.983 -3.983 4.910) 7.473 2.310 ( 8.757 -8.757 18.037) 21.880 5.954 ( 7.610 -7.610 -13.168) 17.007 10.266 ( -2.210 2.210 -2.050) 3.738 10.271 ( -0.489 0.489 -1.594) 1.737 10.801 ( -3.378 3.378 -4.602) 6.633 ======================= Grid point 25 (18/120) ======================= q-point: (-0.33 0.07 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 Number of triplets: 904 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.080 ( 5.174 -5.174 2.123) 7.619 2.299 ( 10.750 -10.750 18.298) 23.790 5.483 ( 15.431 -15.431 -20.354) 29.841 10.275 ( -1.338 1.338 -1.246) 2.265 10.306 ( -2.440 2.440 -0.379) 3.472 10.847 ( -4.324 4.324 -2.420) 6.576 ======================= Grid point 26 (19/120) ======================= q-point: (-0.27 0.07 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 Number of triplets: 904 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.936 ( 7.560 -7.560 -1.730) 10.831 2.216 ( 14.524 -14.524 17.529) 27.003 4.766 ( 22.269 -22.269 -25.431) 40.480 10.304 ( -1.980 1.980 -0.661) 2.877 10.372 ( -2.623 2.623 1.424) 3.973 10.957 ( -6.237 6.237 0.233) 8.824 ======================= Grid point 27 (20/120) ======================= q-point: (-0.20 0.07 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 Number of triplets: 904 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.678 ( 10.885 -10.885 -5.204) 16.250 2.015 ( 19.316 -19.316 15.603) 31.459 3.862 ( 27.886 -27.886 -26.939) 47.760 10.350 ( -2.778 2.778 -1.012) 4.057 10.456 ( -2.434 2.434 2.407) 4.200 11.141 ( -7.626 7.626 2.736) 11.127 ======================= Grid point 28 (21/120) ======================= q-point: (-0.13 0.07 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 Number of triplets: 904 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.309 ( 14.542 -14.542 -6.032) 21.432 1.673 ( 23.492 -23.492 11.890) 35.286 2.850 ( 32.793 -32.793 -22.238) 51.432 10.411 ( -3.644 3.644 -1.486) 5.363 10.534 ( -1.796 1.796 1.906) 3.175 11.359 ( -7.286 7.286 3.270) 10.810 ======================= Grid point 29 (22/120) ======================= q-point: (-0.07 0.07 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 Number of triplets: 512 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.883 ( 17.524 -17.524 0.000) 24.783 1.181 ( 25.024 -25.024 0.000) 35.390 1.863 ( 37.461 -37.461 0.000) 52.978 10.489 ( -3.800 3.800 0.000) 5.374 10.579 ( -0.975 0.975 0.000) 1.379 11.533 ( -5.304 5.304 0.000) 7.501 ======================= Grid point 32 (23/120) ======================= q-point: ( 0.13 0.13 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 Number of triplets: 288 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.493 ( 0.000 -0.000 28.110) 28.110 1.493 ( 0.000 -0.000 28.110) 28.110 2.492 ( 0.000 -0.000 50.445) 50.445 10.366 ( -0.000 0.000 -8.676) 8.676 10.366 ( -0.000 0.000 -8.676) 8.676 11.634 ( -0.000 0.000 -0.965) 0.965 ======================= Grid point 33 (24/120) ======================= q-point: ( 0.20 0.13 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 Number of triplets: 904 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.822 ( -1.323 1.323 23.828) 23.901 1.878 ( -4.560 4.560 26.160) 26.944 3.202 ( -11.403 11.403 43.698) 46.578 10.265 ( -0.488 0.488 -9.069) 9.096 10.300 ( -3.131 3.131 -9.297) 10.298 11.533 ( 7.024 -7.024 -0.896) 9.974 ======================= Grid point 34 (25/120) ======================= q-point: ( 0.27 0.13 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 Number of triplets: 904 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.092 ( -0.291 0.291 18.362) 18.367 2.269 ( -1.925 1.925 25.843) 25.986 4.001 ( -17.458 17.458 32.852) 41.095 10.182 ( -1.277 1.277 -8.362) 8.555 10.282 ( -4.072 4.072 -8.496) 10.264 11.311 ( 10.205 -10.205 -1.218) 14.483 ======================= Grid point 35 (26/120) ======================= q-point: ( 0.33 0.13 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 Number of triplets: 904 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.264 ( 1.634 -1.634 13.702) 13.896 2.557 ( 3.363 -3.363 25.614) 26.052 4.763 ( -19.350 19.350 21.969) 35.092 10.131 ( -2.128 2.128 -7.143) 7.751 10.286 ( -3.698 3.698 -6.567) 8.395 11.051 ( 9.580 -9.580 -2.519) 13.781 ======================= Grid point 36 (27/120) ======================= q-point: ( 0.40 0.13 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 Number of triplets: 904 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.347 ( 3.390 -3.390 10.940) 11.945 2.717 ( 8.088 -8.088 25.069) 27.555 5.400 ( -17.240 17.240 12.077) 27.209 10.112 ( -2.791 2.791 -6.131) 7.291 10.296 ( -2.536 2.536 -4.474) 5.734 10.822 ( 5.879 -5.879 -4.757) 9.579 ======================= Grid point 37 (28/120) ======================= q-point: ( 0.47 0.13 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 Number of triplets: 904 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.374 ( 4.559 -4.559 9.963) 11.867 2.782 ( 10.908 -10.908 24.742) 29.157 5.836 ( -11.874 11.874 3.141) 17.084 10.114 ( -3.174 3.174 -5.618) 7.191 10.294 ( -1.039 1.039 -3.435) 3.736 10.673 ( 0.832 -0.832 -6.877) 6.977 ======================= Grid point 38 (29/120) ======================= q-point: ( 0.53 0.13 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 Number of triplets: 904 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.373 ( 5.290 -5.290 9.594) 12.166 2.804 ( 11.746 -11.746 25.058) 30.064 6.020 ( -4.579 4.579 -5.122) 8.256 10.127 ( -3.423 3.423 -5.247) 7.139 10.260 ( -0.358 0.358 -4.962) 4.988 10.622 ( -2.941 2.941 -6.355) 7.595 ======================= Grid point 39 (30/120) ======================= q-point: (-0.40 0.13 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 Number of triplets: 904 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.348 ( 6.006 -6.006 8.459) 11.988 2.828 ( 11.708 -11.708 25.843) 30.692 5.927 ( 3.439 -3.439 -12.900) 13.786 10.154 ( -3.766 3.766 -4.372) 6.890 10.210 ( -1.484 1.484 -6.251) 6.594 10.646 ( -4.036 4.036 -4.350) 7.176 ======================= Grid point 40 (31/120) ======================= q-point: (-0.33 0.13 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 Number of triplets: 904 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.280 ( 7.148 -7.148 5.898) 11.703 2.853 ( 12.457 -12.457 26.094) 31.484 5.560 ( 11.329 -11.329 -19.496) 25.235 10.200 ( -3.059 3.059 -4.329) 6.120 10.206 ( -4.235 4.235 -2.705) 6.572 10.700 ( -4.346 4.346 -3.163) 6.912 ======================= Grid point 41 (32/120) ======================= q-point: (-0.27 0.13 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 Number of triplets: 904 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.141 ( 8.952 -8.952 2.425) 12.890 2.832 ( 14.971 -14.971 24.070) 32.057 4.956 ( 18.363 -18.363 -22.642) 34.453 10.244 ( -3.058 3.058 -1.160) 4.477 10.290 ( -4.526 4.526 -0.762) 6.446 10.788 ( -6.178 6.178 -2.196) 9.009 ======================= Grid point 42 (33/120) ======================= q-point: (-0.20 0.13 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 Number of triplets: 904 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.914 ( 11.277 -11.277 -0.321) 15.951 2.685 ( 18.756 -18.756 16.814) 31.405 4.202 ( 24.312 -24.312 -18.201) 38.903 10.296 ( -1.827 1.827 -0.044) 2.583 10.393 ( -4.214 4.214 0.401) 5.973 10.951 ( -8.934 8.934 -0.383) 12.640 ======================= Grid point 43 (34/120) ======================= q-point: (-0.13 0.13 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 Number of triplets: 512 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.615 ( 13.559 -13.559 0.000) 19.175 2.309 ( 22.164 -22.164 0.000) 31.344 3.447 ( 29.428 -29.428 0.000) 41.617 10.338 ( -2.066 2.066 0.000) 2.922 10.485 ( -3.183 3.183 0.000) 4.502 11.174 ( -9.429 9.429 0.000) 13.335 ======================= Grid point 48 (35/120) ======================= q-point: ( 0.20 0.20 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 Number of triplets: 288 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.080 ( 0.000 -0.000 21.474) 21.474 2.080 ( 0.000 -0.000 21.474) 21.474 3.625 ( 0.000 -0.000 45.506) 45.506 10.150 ( -0.000 0.000 -9.127) 9.127 10.150 ( -0.000 0.000 -9.127) 9.127 11.607 ( -0.000 0.000 -1.285) 1.285 ======================= Grid point 49 (36/120) ======================= q-point: ( 0.27 0.20 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 Number of triplets: 904 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.306 ( 0.306 -0.306 16.992) 16.998 2.406 ( -6.977 6.977 18.378) 20.860 4.186 ( -4.356 4.356 39.479) 39.957 10.058 ( -0.849 0.849 -8.114) 8.203 10.087 ( -3.183 3.183 -8.354) 9.489 11.508 ( 6.776 -6.776 -1.240) 9.663 ======================= Grid point 50 (37/120) ======================= q-point: ( 0.33 0.20 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 Number of triplets: 904 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.460 ( 1.396 -1.396 12.712) 12.865 2.788 ( -6.468 6.468 17.708) 19.931 4.736 ( -7.688 7.688 29.370) 31.317 10.001 ( -1.730 1.730 -6.747) 7.177 10.092 ( -4.796 4.796 -7.278) 9.949 11.280 ( 10.743 -10.743 -1.532) 15.270 ======================= Grid point 51 (38/120) ======================= q-point: ( 0.40 0.20 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 Number of triplets: 904 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.546 ( 2.528 -2.528 10.126) 10.739 3.094 ( -0.752 0.752 19.170) 19.199 5.228 ( -10.290 10.290 17.787) 22.982 9.977 ( -2.405 2.405 -5.778) 6.705 10.128 ( -4.949 4.949 -6.666) 9.665 10.993 ( 11.123 -11.123 -2.430) 15.917 ======================= Grid point 52 (39/120) ======================= q-point: ( 0.47 0.20 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 Number of triplets: 904 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.588 ( 3.468 -3.468 9.324) 10.536 3.274 ( 5.405 -5.405 21.219) 22.553 5.618 ( -10.019 10.019 7.010) 15.808 9.974 ( -2.849 2.849 -5.459) 6.785 10.153 ( -4.063 4.063 -7.708) 9.614 10.728 ( 8.073 -8.073 -2.873) 11.773 ======================= Grid point 53 (40/120) ======================= q-point: ( 0.53 0.20 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 Number of triplets: 904 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.604 ( 4.422 -4.422 9.149) 11.082 3.356 ( 9.212 -9.212 22.984) 26.420 5.840 ( -5.997 5.997 -2.199) 8.762 9.982 ( -3.271 3.271 -5.354) 7.075 10.123 ( -2.538 2.538 -10.686) 11.273 10.574 ( 2.706 -2.706 -1.297) 4.040 ======================= Grid point 54 (41/120) ======================= q-point: (-0.40 0.20 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 Number of triplets: 904 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.590 ( 5.632 -5.632 8.199) 11.430 3.399 ( 10.462 -10.462 24.051) 28.237 5.833 ( 0.650 -0.650 -9.961) 10.003 10.005 ( -3.920 3.920 -4.717) 7.279 10.047 ( -2.809 2.809 -11.228) 11.910 10.556 ( -1.213 1.213 -0.124) 1.720 ======================= Grid point 55 (42/120) ======================= q-point: (-0.33 0.20 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 Number of triplets: 904 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.524 ( 7.149 -7.149 5.819) 11.665 3.430 ( 10.760 -10.760 23.057) 27.626 5.578 ( 8.126 -8.126 -15.171) 19.032 10.025 ( -5.075 5.075 -7.596) 10.450 10.060 ( -4.789 4.789 -3.176) 7.481 10.600 ( -2.418 2.418 -0.332) 3.436 ======================= Grid point 56 (43/120) ======================= q-point: (-0.27 0.20 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 Number of triplets: 904 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.386 ( 8.829 -8.829 2.544) 12.743 3.405 ( 12.065 -12.065 16.519) 23.750 5.126 ( 14.935 -14.935 -13.726) 25.190 10.106 ( -6.498 6.498 -2.580) 9.545 10.156 ( -5.460 5.460 -1.225) 7.819 10.658 ( -3.225 3.225 -0.712) 4.616 ======================= Grid point 57 (44/120) ======================= q-point: (-0.20 0.20 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 Number of triplets: 512 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.173 ( 10.361 -10.361 0.000) 14.653 3.195 ( 15.150 -15.150 0.000) 21.425 4.615 ( 20.270 -20.270 0.000) 28.666 10.230 ( -4.338 4.338 0.000) 6.135 10.279 ( -5.347 5.347 0.000) 7.562 10.759 ( -6.343 6.343 0.000) 8.970 ======================= Grid point 64 (45/120) ======================= q-point: ( 0.27 0.27 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 Number of triplets: 288 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.490 ( 0.000 -0.000 13.240) 13.240 2.490 ( 0.000 -0.000 13.240) 13.240 4.616 ( 0.000 -0.000 38.408) 38.408 9.959 ( -0.000 0.000 -6.727) 6.727 9.959 ( -0.000 0.000 -6.727) 6.727 11.575 ( -0.000 0.000 -1.401) 1.401 ======================= Grid point 65 (46/120) ======================= q-point: ( 0.33 0.27 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 Number of triplets: 904 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.615 ( 0.582 -0.582 9.310) 9.346 2.736 ( -8.880 8.880 9.781) 15.918 5.037 ( 0.067 -0.067 32.499) 32.499 9.900 ( -0.821 0.821 -5.078) 5.209 9.924 ( -2.784 2.784 -5.284) 6.590 11.476 ( 6.759 -6.759 -1.418) 9.664 ======================= Grid point 66 (47/120) ======================= q-point: ( 0.40 0.27 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 Number of triplets: 904 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.689 ( 0.989 -0.989 6.894) 7.034 3.094 ( -11.445 11.445 8.547) 18.304 5.369 ( 0.013 -0.013 24.164) 24.164 9.874 ( -1.357 1.357 -4.002) 4.438 9.949 ( -3.982 3.982 -4.854) 7.435 11.241 ( 11.189 -11.189 -1.681) 15.913 ======================= Grid point 67 (48/120) ======================= q-point: ( 0.47 0.27 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 Number of triplets: 904 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.738 ( 1.308 -1.308 6.265) 6.532 3.436 ( -7.763 7.763 9.958) 14.822 5.609 ( -1.049 1.049 14.571) 14.646 9.865 ( -1.655 1.655 -3.734) 4.407 9.977 ( -3.428 3.428 -6.137) 7.821 10.943 ( 11.696 -11.696 -1.687) 16.627 ======================= Grid point 68 (49/120) ======================= q-point: ( 0.53 0.27 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 Number of triplets: 904 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.774 ( 2.028 -2.028 6.282) 6.905 3.679 ( -1.447 1.447 12.784) 12.947 5.754 ( -1.295 1.295 4.857) 5.191 9.863 ( -2.023 2.023 -3.781) 4.742 9.951 ( -1.679 1.679 -8.746) 9.063 10.692 ( 7.820 -7.820 -0.446) 11.068 ======================= Grid point 69 (50/120) ======================= q-point: (-0.40 0.27 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 Number of triplets: 904 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.781 ( 3.467 -3.467 5.484) 7.357 3.810 ( 3.689 -3.689 14.508) 15.417 5.767 ( 1.324 -1.324 -3.247) 3.748 9.869 ( -1.228 1.228 -9.186) 9.349 9.876 ( -2.796 2.796 -3.324) 5.165 10.576 ( 2.488 -2.488 0.704) 3.588 ======================= Grid point 70 (51/120) ======================= q-point: (-0.33 0.27 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 Number of triplets: 904 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.730 ( 5.463 -5.463 3.206) 8.365 3.847 ( 6.499 -6.499 11.631) 14.825 5.615 ( 6.313 -6.313 -6.520) 11.055 9.834 ( -3.686 3.686 -5.313) 7.443 9.924 ( -3.996 3.996 -1.911) 5.966 10.567 ( -0.625 0.625 0.469) 1.000 ======================= Grid point 71 (52/120) ======================= q-point: (-0.27 0.27 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 Number of triplets: 512 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.596 ( 7.475 -7.475 0.000) 10.571 3.748 ( 8.742 -8.742 0.000) 12.363 5.356 ( 11.302 -11.302 0.000) 15.984 9.926 ( -6.480 6.480 0.000) 9.164 10.021 ( -5.139 5.139 0.000) 7.267 10.600 ( -1.799 1.799 0.000) 2.544 ======================= Grid point 80 (53/120) ======================= q-point: ( 0.33 0.33 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 Number of triplets: 288 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.707 ( 0.000 -0.000 5.551) 5.551 2.707 ( 0.000 -0.000 5.551) 5.551 5.415 ( 0.000 -0.000 29.227) 29.227 9.843 ( -0.000 0.000 -3.171) 3.171 9.843 ( -0.000 0.000 -3.171) 3.171 11.543 ( -0.000 0.000 -1.260) 1.260 ======================= Grid point 81 (54/120) ======================= q-point: ( 0.40 0.33 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 Number of triplets: 904 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.756 ( -0.098 0.098 3.202) 3.205 2.881 ( -10.044 10.044 3.052) 14.528 5.697 ( 2.374 -2.374 23.297) 23.538 9.819 ( -0.396 0.396 -1.948) 2.027 9.838 ( -1.901 1.901 -2.231) 3.494 11.445 ( 6.957 -6.957 -1.206) 9.912 ======================= Grid point 82 (55/120) ======================= q-point: ( 0.47 0.33 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 Number of triplets: 904 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.797 ( -0.559 0.559 2.685) 2.799 3.214 ( -14.671 14.671 2.316) 20.876 5.852 ( 4.185 -4.185 16.463) 17.495 9.809 ( -0.452 0.452 -1.647) 1.766 9.859 ( -2.035 2.035 -2.899) 4.085 11.207 ( 11.479 -11.479 -1.137) 16.273 ======================= Grid point 83 (56/120) ======================= q-point: ( 0.53 0.33 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 Number of triplets: 904 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.844 ( -0.496 0.496 2.877) 2.962 3.582 ( -13.114 13.114 3.194) 18.818 5.895 ( 4.873 -4.873 9.104) 11.418 9.801 ( -0.576 0.576 -1.736) 1.918 9.849 ( -0.533 0.533 -4.323) 4.388 10.917 ( 11.423 -11.423 -0.557) 16.164 ======================= Grid point 84 (57/120) ======================= q-point: ( 0.60 0.33 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 Number of triplets: 904 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.875 ( 0.729 -0.729 2.220) 2.447 3.872 ( -7.332 7.332 3.911) 11.082 5.842 ( 5.113 -5.113 2.206) 7.559 9.790 ( 0.889 -0.889 -3.982) 4.176 9.802 ( -1.221 1.221 -1.354) 2.194 10.692 ( 7.084 -7.084 0.166) 10.020 ======================= Grid point 85 (58/120) ======================= q-point: (-0.33 0.33 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 Number of triplets: 512 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.848 ( 2.976 -2.976 0.000) 4.209 3.990 ( -0.033 0.033 0.000) 0.047 5.722 ( 5.555 -5.555 0.000) 7.856 9.753 ( -0.535 0.535 0.000) 0.757 9.836 ( -2.514 2.514 0.000) 3.556 10.586 ( 2.317 -2.317 0.000) 3.277 ======================= Grid point 96 (59/120) ======================= q-point: ( 0.40 0.40 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 Number of triplets: 288 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.774 ( 0.000 -0.000 0.822) 0.822 2.774 ( 0.000 -0.000 0.822) 0.822 5.976 ( 0.000 -0.000 18.304) 18.304 9.802 ( -0.000 0.000 -0.625) 0.625 9.802 ( -0.000 0.000 -0.625) 0.625 11.518 ( -0.000 0.000 -0.871) 0.871 ======================= Grid point 97 (60/120) ======================= q-point: ( 0.47 0.40 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 Number of triplets: 904 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.791 ( -1.047 1.047 0.302) 1.511 2.909 ( -10.612 10.612 0.029) 15.008 6.118 ( 3.160 -3.160 12.244) 13.034 9.797 ( 0.117 -0.117 -0.283) 0.328 9.808 ( -0.781 0.781 -0.571) 1.243 11.422 ( 7.120 -7.120 -0.661) 10.090 ======================= Grid point 98 (61/120) ======================= q-point: ( 0.53 0.40 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 Number of triplets: 904 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.832 ( -1.861 1.861 0.578) 2.695 3.236 ( -16.065 16.065 0.157) 22.720 6.121 ( 5.587 -5.587 5.942) 9.886 9.788 ( 0.278 -0.278 -0.369) 0.539 9.812 ( -0.219 0.219 -1.063) 1.108 11.189 ( 11.500 -11.500 -0.353) 16.268 ======================= Grid point 99 (62/120) ======================= q-point: (-0.40 -0.60 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 Number of triplets: 512 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.878 ( -1.318 1.318 0.000) 1.864 3.616 ( -14.909 14.909 0.000) 21.084 6.007 ( 6.664 -6.664 0.000) 9.424 9.781 ( -0.080 0.080 0.000) 0.113 9.795 ( 0.932 -0.932 0.000) 1.318 10.911 ( 11.171 -11.171 0.000) 15.798 ======================= Grid point 113 (63/120) ======================= q-point: ( 0.47 0.47 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 Number of triplets: 288 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.775 ( -0.000 0.000 -0.273) 0.273 2.775 ( -0.000 0.000 -0.273) 0.273 6.266 ( 0.000 -0.000 6.234) 6.234 9.799 ( 0.000 -0.000 0.079) 0.079 9.799 ( 0.000 -0.000 0.079) 0.079 11.503 ( -0.000 0.000 -0.310) 0.310 ======================= Grid point 114 (64/120) ======================= q-point: (-0.47 -0.53 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 Number of triplets: 512 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.791 ( -1.481 1.481 0.000) 2.094 2.906 ( -10.776 10.776 0.000) 15.240 6.264 ( 3.268 -3.268 0.000) 4.622 9.795 ( 0.341 -0.341 0.000) 0.483 9.802 ( -0.230 0.230 0.000) 0.325 11.415 ( 7.162 -7.162 0.000) 10.129 ======================= Grid point 262 (65/120) ======================= q-point: ( 0.20 0.13 0.07) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 Number of triplets: 904 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.452 ( 0.000 0.321 26.850) 26.851 1.781 ( 0.000 20.750 24.762) 32.307 2.809 ( 0.000 23.199 41.471) 47.519 10.363 ( -0.000 -0.383 -6.729) 6.740 10.444 ( -0.000 4.831 -9.160) 10.356 11.463 ( -0.000 -12.513 -1.365) 12.587 ======================= Grid point 263 (66/120) ======================= q-point: ( 0.27 0.13 0.07) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 Number of triplets: 1688 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.778 ( -3.268 0.437 22.633) 22.872 2.223 ( 11.888 19.274 22.217) 31.724 3.635 ( -17.129 22.921 33.227) 43.850 10.291 ( 0.055 1.240 -6.778) 6.891 10.394 ( -1.215 3.472 -8.549) 9.307 11.255 ( 3.311 -14.719 -2.109) 15.234 ======================= Grid point 264 (67/120) ======================= q-point: ( 0.33 0.13 0.07) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 Number of triplets: 1688 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.046 ( -1.131 -0.574 18.174) 18.219 2.487 ( 17.978 13.576 20.193) 30.253 4.479 ( -22.889 21.477 24.259) 39.669 10.226 ( -0.569 1.946 -7.741) 8.002 10.358 ( -1.438 1.161 -4.966) 5.299 11.018 ( 2.759 -12.945 -3.310) 13.644 ======================= Grid point 265 (68/120) ======================= q-point: ( 0.40 0.13 0.07) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 Number of triplets: 1688 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.215 ( 2.916 -1.075 14.213) 14.549 2.610 ( 20.279 7.394 18.769) 28.604 5.214 ( -21.664 17.729 15.631) 32.062 10.176 ( -2.790 1.528 -7.306) 7.969 10.330 ( -0.741 -1.378 -1.865) 2.434 10.828 ( -0.118 -7.869 -5.141) 9.400 ======================= Grid point 266 (69/120) ======================= q-point: ( 0.47 0.13 0.07) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 Number of triplets: 1688 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.296 ( 6.565 -0.855 11.513) 13.281 2.644 ( 20.582 2.838 18.434) 27.776 5.749 ( -16.398 11.640 7.150) 21.343 10.157 ( -4.497 1.208 -6.188) 7.744 10.302 ( -0.906 -2.827 -0.121) 2.971 10.715 ( -3.353 -2.945 -7.108) 8.392 ======================= Grid point 267 (70/120) ======================= q-point: ( 0.53 0.13 0.07) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 Number of triplets: 1688 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.323 ( 8.815 -0.302 10.063) 13.381 2.642 ( 19.893 0.583 18.969) 27.493 6.028 ( -9.122 4.032 -1.139) 10.038 10.157 ( -5.043 0.580 -5.440) 7.440 10.287 ( -0.843 -1.425 0.113) 1.660 10.663 ( -6.239 -0.596 -7.866) 10.057 ======================= Grid point 278 (71/120) ======================= q-point: ( 0.27 0.20 0.07) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 Number of triplets: 904 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.051 ( 0.000 -1.926 23.112) 23.192 2.305 ( 0.000 17.149 19.263) 25.791 3.769 ( 0.000 11.826 39.599) 41.327 10.177 ( -0.000 1.971 -9.192) 9.401 10.217 ( -0.000 5.016 -8.800) 10.129 11.439 ( -0.000 -13.359 -0.952) 13.393 ======================= Grid point 279 (72/120) ======================= q-point: ( 0.33 0.20 0.07) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 Number of triplets: 1688 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.288 ( 0.641 -1.262 19.621) 19.672 2.686 ( 4.757 15.449 16.746) 23.275 4.390 ( -9.953 12.631 30.637) 34.601 10.091 ( -0.950 1.671 -9.140) 9.339 10.209 ( -2.082 6.318 -6.851) 9.550 11.221 ( 4.032 -16.420 -1.352) 16.962 ======================= Grid point 280 (73/120) ======================= q-point: ( 0.40 0.20 0.07) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 Number of triplets: 1688 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.453 ( 4.843 -0.240 15.363) 16.110 2.942 ( 9.339 7.550 18.093) 21.716 4.996 ( -15.323 13.618 19.714) 28.441 10.032 ( -3.369 0.920 -7.696) 8.451 10.236 ( -1.960 6.005 -5.549) 8.408 10.953 ( 4.432 -15.609 -2.721) 16.452 ======================= Grid point 281 (74/120) ======================= q-point: ( 0.47 0.20 0.07) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 Number of triplets: 1688 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.537 ( 8.498 0.598 12.503) 15.129 3.078 ( 12.876 -0.038 20.196) 23.951 5.504 ( -15.219 11.995 9.394) 21.535 10.010 ( -5.117 0.685 -6.318) 8.159 10.258 ( -1.511 4.319 -4.719) 6.574 10.707 ( 1.766 -11.541 -4.825) 12.633 ======================= Grid point 282 (75/120) ======================= q-point: ( 0.53 0.20 0.07) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 Number of triplets: 1688 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.571 ( 10.755 0.848 11.283) 15.611 3.130 ( 14.857 -4.518 21.828) 26.788 5.831 ( -10.794 7.057 0.326) 12.900 10.013 ( -5.695 0.812 -5.808) 8.174 10.257 ( -0.383 3.225 -5.129) 6.071 10.544 ( -3.062 -6.328 -5.614) 8.996 ======================= Grid point 283 (76/120) ======================= q-point: (-0.40 0.20 0.07) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 Number of triplets: 1688 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.572 ( 12.225 0.597 10.343) 16.024 3.151 ( 15.057 -6.377 22.963) 28.190 5.918 ( -3.882 -0.007 -7.715) 8.637 10.020 ( -5.935 0.332 -6.129) 8.538 10.225 ( 1.204 5.023 -6.633) 8.407 10.506 ( -7.492 -2.367 -3.311) 8.526 ======================= Grid point 284 (77/120) ======================= q-point: (-0.33 0.20 0.07) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 Number of triplets: 1688 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.536 ( 13.672 0.133 8.386) 16.040 3.169 ( 14.092 -7.864 23.260) 28.310 5.741 ( 4.160 -7.337 -14.460) 16.740 10.019 ( -6.826 -0.152 -6.401) 9.359 10.220 ( 0.811 7.631 -4.428) 8.860 10.561 ( -7.980 0.627 -1.871) 8.221 ======================= Grid point 285 (78/120) ======================= q-point: (-0.27 0.20 0.07) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 Number of triplets: 1688 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.443 ( 15.664 -0.408 5.119) 16.484 3.166 ( 13.197 -11.058 21.365) 27.439 5.324 ( 12.742 -13.166 -17.956) 25.654 10.044 ( -8.885 -0.060 -4.404) 9.916 10.269 ( -0.494 5.795 -1.491) 6.004 10.662 ( -5.936 6.126 -1.148) 8.607 ======================= Grid point 286 (79/120) ======================= q-point: (-0.20 0.20 0.07) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 Number of triplets: 1688 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.274 ( 18.144 -1.138 1.576) 18.248 3.069 ( 13.595 -16.072 14.455) 25.536 4.746 ( 21.479 -16.616 -14.348) 30.713 10.122 ( -10.690 -0.775 -1.392) 10.808 10.311 ( -2.520 0.165 -0.578) 2.590 10.829 ( -3.401 13.910 0.075) 14.320 ======================= Grid point 287 (80/120) ======================= q-point: (-0.13 0.20 0.07) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 Number of triplets: 904 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.035 ( 20.588 -1.702 -0.000) 20.658 2.770 ( 16.450 -20.290 0.000) 26.120 4.143 ( 29.073 -18.969 -0.000) 34.714 10.224 ( -9.170 -1.658 0.000) 9.318 10.333 ( -6.084 -3.196 0.000) 6.872 11.053 ( -2.266 17.252 -0.000) 17.400 ======================= Grid point 294 (81/120) ======================= q-point: ( 0.33 0.27 0.07) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 Number of triplets: 904 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.511 ( 0.000 1.262 15.701) 15.752 2.670 ( 0.000 14.123 11.700) 18.339 4.646 ( 0.000 3.148 34.565) 34.708 9.970 ( -0.000 0.791 -7.400) 7.443 10.039 ( -0.000 6.315 -6.501) 9.063 11.412 ( -0.000 -13.243 -1.375) 13.314 ======================= Grid point 295 (82/120) ======================= q-point: ( 0.40 0.27 0.07) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 Number of triplets: 1688 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.666 ( 6.245 3.441 12.176) 14.110 3.004 ( -5.657 13.011 10.366) 17.571 5.062 ( -3.505 3.027 26.269) 26.674 9.912 ( -2.104 0.301 -5.703) 6.086 10.060 ( -1.127 7.748 -5.914) 9.812 11.183 ( 4.362 -17.229 -1.859) 17.870 ======================= Grid point 296 (83/120) ======================= q-point: ( 0.47 0.27 0.07) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 Number of triplets: 1688 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.746 ( 9.269 4.551 9.586) 14.090 3.311 ( -2.706 6.634 12.779) 14.651 5.414 ( -6.389 4.376 16.025) 17.798 9.890 ( -3.472 0.184 -4.352) 5.571 10.093 ( -1.300 7.339 -6.593) 9.950 10.889 ( 5.049 -17.629 -2.521) 18.510 ======================= Grid point 297 (84/120) ======================= q-point: ( 0.53 0.27 0.07) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 Number of triplets: 1688 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.789 ( 10.759 4.545 8.823) 14.638 3.513 ( 3.050 -0.531 15.952) 16.249 5.677 ( -6.837 4.405 5.800) 9.990 9.889 ( -3.844 0.484 -4.029) 5.590 10.096 ( -0.403 6.369 -8.744) 10.825 10.626 ( 1.729 -14.278 -1.846) 14.500 ======================= Grid point 298 (85/120) ======================= q-point: ( 0.60 0.27 0.07) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 Number of triplets: 1688 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.805 ( 12.100 3.689 8.237) 15.095 3.614 ( 7.020 -5.668 18.132) 20.253 5.792 ( -3.491 1.116 -2.989) 4.730 9.890 ( -3.846 0.368 -4.680) 6.068 10.052 ( 0.984 7.031 -10.145) 12.382 10.494 ( -3.693 -8.581 0.238) 9.345 ======================= Grid point 299 (86/120) ======================= q-point: (-0.33 0.27 0.07) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 Number of triplets: 1688 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.777 ( 13.715 2.240 6.489) 15.337 3.652 ( 7.917 -8.773 17.876) 21.429 5.704 ( 2.858 -4.400 -9.113) 10.515 9.875 ( -4.148 0.481 -5.800) 7.147 10.046 ( 0.273 10.368 -6.126) 12.046 10.492 ( -6.758 -4.326 0.618) 8.048 ======================= Grid point 300 (87/120) ======================= q-point: (-0.27 0.27 0.07) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 Number of triplets: 1688 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.681 ( 15.558 0.679 3.395) 15.938 3.630 ( 7.233 -11.624 12.755) 18.712 5.426 ( 10.475 -9.469 -9.438) 16.984 9.892 ( -6.756 1.338 -3.338) 7.653 10.134 ( -0.118 11.942 -2.133) 12.131 10.548 ( -7.005 -0.724 0.051) 7.042 ======================= Grid point 301 (88/120) ======================= q-point: (-0.20 0.27 0.07) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 Number of triplets: 904 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.507 ( 17.235 -0.631 -0.000) 17.246 3.469 ( 8.270 -14.814 0.000) 16.966 5.063 ( 17.321 -12.946 -0.000) 21.624 9.986 ( -10.009 0.667 0.000) 10.032 10.249 ( -0.767 7.393 -0.000) 7.433 10.651 ( -5.166 6.740 -0.000) 8.492 ======================= Grid point 310 (89/120) ======================= q-point: ( 0.40 0.33 0.07) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 Number of triplets: 904 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.783 ( 0.000 5.693 7.487) 9.406 2.864 ( 0.000 12.380 5.191) 13.424 5.376 ( 0.000 -2.620 27.152) 27.278 9.845 ( -0.000 0.111 -3.287) 3.289 9.912 ( 0.000 5.557 -4.307) 7.031 11.377 ( -0.000 -13.593 -1.490) 13.675 ======================= Grid point 311 (90/120) ======================= q-point: ( 0.47 0.33 0.07) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 Number of triplets: 1688 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.865 ( 8.777 8.037 5.254) 13.009 3.180 ( -12.170 13.983 4.829) 19.156 5.611 ( 0.526 -3.991 20.080) 20.480 9.824 ( -1.198 0.092 -2.030) 2.359 9.933 ( -0.719 5.743 -4.828) 7.537 11.139 ( 4.480 -18.111 -1.653) 18.730 ======================= Grid point 312 (91/120) ======================= q-point: ( 0.53 0.33 0.07) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 Number of triplets: 1688 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.914 ( 9.465 8.322 4.947) 13.540 3.533 ( -10.283 10.981 6.149) 16.252 5.747 ( 0.490 -3.793 11.967) 12.563 9.819 ( -1.320 0.406 -1.983) 2.416 9.936 ( -0.132 4.518 -6.217) 7.686 10.844 ( 4.715 -18.308 -1.225) 18.945 ======================= Grid point 313 (92/120) ======================= q-point: ( 0.60 0.33 0.07) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 Number of triplets: 1688 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.949 ( 10.397 7.450 4.672) 13.617 3.799 ( -4.770 4.361 8.066) 10.336 5.790 ( 0.909 -3.520 3.701) 5.188 9.816 ( -1.143 0.656 -2.442) 2.775 9.894 ( 1.470 3.867 -6.944) 8.084 10.610 ( 0.599 -13.776 0.056) 13.789 ======================= Grid point 314 (93/120) ======================= q-point: (-0.33 0.33 0.07) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 Number of triplets: 1688 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.941 ( 12.075 5.466 3.050) 13.600 3.927 ( 0.208 -2.865 7.363) 7.903 5.726 ( 3.344 -4.699 -1.880) 6.066 9.789 ( 0.307 0.857 -3.349) 3.470 9.884 ( -0.407 6.631 -3.146) 7.351 10.509 ( -4.018 -8.238 0.506) 9.180 ======================= Grid point 315 (94/120) ======================= q-point: (-0.27 0.33 0.07) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 Number of triplets: 904 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.856 ( 14.066 2.943 -0.000) 14.371 3.887 ( 3.359 -8.618 0.000) 9.250 5.576 ( 7.289 -6.866 -0.000) 10.013 9.795 ( -2.488 2.014 0.000) 3.201 9.975 ( -0.800 10.507 -0.000) 10.538 10.502 ( -6.495 -4.568 0.000) 7.941 ======================= Grid point 326 (95/120) ======================= q-point: ( 0.47 0.40 0.07) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 Number of triplets: 904 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.882 ( 0.000 8.609 1.735) 8.782 2.937 ( 0.000 12.835 1.401) 12.911 5.907 ( 0.000 -5.477 17.611) 18.443 9.802 ( -0.000 0.033 -0.880) 0.881 9.837 ( 0.000 2.926 -1.973) 3.530 11.347 ( -0.000 -14.065 -1.059) 14.105 ======================= Grid point 327 (96/120) ======================= q-point: ( 0.53 0.40 0.07) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 Number of triplets: 1688 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.941 ( 8.210 10.736 1.680) 13.620 3.246 ( -13.903 16.523 1.174) 21.625 5.986 ( 2.247 -7.492 11.278) 13.725 9.790 ( -0.273 -0.125 -1.507) 1.536 9.849 ( 0.169 2.522 -1.803) 3.105 11.110 ( 4.421 -18.507 -0.804) 19.044 ======================= Grid point 328 (97/120) ======================= q-point: ( 0.60 0.40 0.07) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 Number of triplets: 1688 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.989 ( 8.624 10.492 1.563) 13.672 3.617 ( -13.267 14.793 1.521) 19.928 5.951 ( 3.653 -8.114 4.717) 10.071 9.774 ( -0.634 0.118 -1.810) 1.922 9.841 ( 2.145 1.703 -1.496) 3.121 10.828 ( 4.190 -18.062 -0.236) 18.543 ======================= Grid point 329 (98/120) ======================= q-point: (-0.33 0.40 0.07) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 Number of triplets: 904 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 3.005 ( 10.012 8.552 -0.000) 13.167 3.892 ( -7.789 7.300 0.000) 10.675 5.837 ( 4.065 -7.080 0.000) 8.164 9.771 ( 0.631 1.037 -0.000) 1.214 9.821 ( 1.716 2.138 -0.000) 2.741 10.613 ( 0.147 -13.351 0.000) 13.352 ======================= Grid point 342 (99/120) ======================= q-point: ( 0.53 0.47 0.07) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 Number of triplets: 904 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.900 ( 0.000 10.089 0.239) 10.092 2.947 ( -0.000 13.702 -0.162) 13.703 6.189 ( -0.000 -6.279 6.159) 8.795 9.783 ( 0.000 -1.127 -0.620) 1.286 9.820 ( -0.000 1.684 0.001) 1.684 11.330 ( 0.000 -14.276 -0.359) 14.281 ======================= Grid point 343 (100/120) ======================= q-point: (-0.40 -0.53 0.07) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 Number of triplets: 904 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.959 ( 7.850 11.803 -0.000) 14.175 3.256 ( -14.253 17.587 -0.000) 22.637 6.121 ( 2.649 -8.366 0.000) 8.775 9.765 ( -0.458 -1.268 0.000) 1.348 9.835 ( 1.206 1.906 -0.000) 2.256 11.101 ( 4.354 -18.542 0.000) 19.046 ======================= Grid point 523 (101/120) ======================= q-point: ( 0.40 0.27 0.13) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 Number of triplets: 904 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.520 ( 0.000 -0.668 19.584) 19.595 3.071 ( 0.000 18.250 9.244) 20.458 4.790 ( 0.000 9.297 25.654) 27.287 9.987 ( -0.000 0.467 -8.785) 8.797 10.213 ( 0.000 7.028 -5.128) 8.700 11.007 ( -0.000 -19.360 -2.154) 19.479 ======================= Grid point 524 (102/120) ======================= q-point: ( 0.47 0.27 0.13) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 Number of triplets: 1688 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.708 ( 4.548 -0.337 17.554) 18.137 3.324 ( 6.519 13.846 8.423) 17.469 5.202 ( -8.205 8.605 17.276) 20.972 9.912 ( -2.520 -0.370 -6.413) 6.901 10.233 ( -0.550 4.998 -4.487) 6.740 10.741 ( 0.831 -17.737 -4.138) 18.232 ======================= Grid point 525 (103/120) ======================= q-point: ( 0.53 0.27 0.13) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 Number of triplets: 1688 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.819 ( 8.912 0.282 15.118) 17.552 3.454 ( 11.503 7.054 11.429) 17.684 5.561 ( -10.664 7.166 7.782) 15.021 9.887 ( -4.464 -0.390 -4.349) 6.244 10.234 ( -1.274 1.386 -3.299) 3.799 10.499 ( -0.833 -11.484 -6.874) 13.410 ======================= Grid point 526 (104/120) ======================= q-point: ( 0.60 0.27 0.13) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 Number of triplets: 1688 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.868 ( 11.686 0.265 13.409) 17.789 3.502 ( 14.037 1.930 13.890) 19.842 5.774 ( -7.478 2.874 -0.786) 8.049 9.893 ( -4.678 0.001 -3.907) 6.095 10.227 ( -2.582 -0.917 -1.983) 3.382 10.349 ( -3.682 -3.121 -7.716) 9.101 ======================= Grid point 539 (105/120) ======================= q-point: ( 0.47 0.33 0.13) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 Number of triplets: 904 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.914 ( 0.000 3.984 13.213) 13.800 3.223 ( 0.000 16.812 4.353) 17.366 5.339 ( 0.000 0.438 20.786) 20.790 9.844 ( -0.000 -0.251 -3.426) 3.435 10.079 ( 0.000 7.957 -6.192) 10.083 10.950 ( -0.000 -21.306 -2.511) 21.454 ======================= Grid point 540 (106/120) ======================= q-point: ( 0.53 0.33 0.13) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 Number of triplets: 1688 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 3.052 ( 9.206 5.673 11.035) 15.450 3.490 ( -3.655 12.215 6.146) 14.154 5.559 ( -2.698 0.261 13.084) 13.361 9.822 ( -1.533 -0.277 -1.606) 2.237 10.091 ( -0.083 7.324 -7.388) 10.404 10.654 ( 0.616 -21.503 -2.796) 21.693 ======================= Grid point 541 (107/120) ======================= q-point: ( 0.60 0.33 0.13) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 Number of triplets: 1688 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 3.112 ( 12.630 6.347 9.419) 16.986 3.702 ( 0.301 4.174 9.243) 10.146 5.705 ( -3.227 0.172 4.639) 5.653 9.827 ( -1.650 0.212 -1.115) 2.003 10.076 ( 0.917 7.479 -9.101) 11.815 10.407 ( -3.165 -17.436 -1.088) 17.754 ======================= Grid point 542 (108/120) ======================= q-point: (-0.33 0.33 0.13) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 Number of triplets: 1688 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 3.123 ( 14.584 5.320 7.738) 17.345 3.793 ( 3.851 -3.562 9.841) 11.151 5.732 ( -0.063 -1.720 -2.138) 2.744 9.827 ( -0.420 0.250 -1.881) 1.944 10.060 ( 0.788 10.541 -7.748) 13.106 10.307 ( -8.104 -11.252 0.727) 13.885 ======================= Grid point 543 (109/120) ======================= q-point: (-0.27 0.33 0.13) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 Number of triplets: 1688 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 3.070 ( 16.365 3.785 4.689) 17.439 3.760 ( 4.155 -10.300 6.515) 12.876 5.619 ( 6.103 -4.166 -4.286) 8.542 9.810 ( -0.678 0.761 -2.041) 2.281 10.137 ( 0.330 12.257 -2.725) 12.560 10.332 ( -10.736 -4.093 0.290) 11.493 ======================= Grid point 544 (110/120) ======================= q-point: (-0.20 0.33 0.13) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 Number of triplets: 904 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.932 ( 17.803 2.211 -0.000) 17.940 3.604 ( 3.841 -14.788 0.000) 15.279 5.417 ( 12.759 -5.863 -0.000) 14.041 9.830 ( -3.271 1.009 0.000) 3.424 10.216 ( -2.564 0.954 0.000) 2.736 10.492 ( -7.589 11.876 -0.000) 14.094 ======================= Grid point 555 (111/120) ======================= q-point: ( 0.53 0.40 0.13) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 Number of triplets: 904 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 3.128 ( 0.000 10.677 5.349) 11.942 3.305 ( -0.000 16.866 2.835) 17.103 5.757 ( -0.000 -6.181 14.448) 15.715 9.804 ( 0.000 0.158 -0.816) 0.831 9.935 ( -0.000 5.330 -5.376) 7.571 10.901 ( 0.000 -22.489 -1.529) 22.541 ======================= Grid point 556 (112/120) ======================= q-point: ( 0.60 0.40 0.13) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 Number of triplets: 1688 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 3.229 ( 11.716 11.950 4.538) 17.340 3.611 ( -9.656 13.165 3.763) 16.755 5.809 ( 0.562 -6.454 7.819) 10.154 9.802 ( -0.222 1.191 -1.117) 1.648 9.926 ( 0.903 4.337 -5.112) 6.765 10.614 ( -0.031 -22.052 -0.772) 22.065 ======================= Grid point 557 (113/120) ======================= q-point: ( 0.67 0.40 0.13) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 Number of triplets: 1688 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 3.259 ( 13.856 10.706 3.098) 17.782 3.860 ( -5.684 4.692 3.653) 8.226 5.781 ( 1.501 -5.413 1.764) 5.888 9.814 ( 0.935 2.543 -0.298) 2.726 9.899 ( 1.665 4.725 -4.366) 6.645 10.403 ( -4.253 -16.742 0.165) 17.275 ======================= Grid point 558 (114/120) ======================= q-point: (-0.27 0.40 0.13) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 Number of triplets: 904 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 3.216 ( 15.512 7.791 -0.000) 17.359 3.917 ( -0.657 -5.295 0.000) 5.336 5.702 ( 3.593 -4.013 0.000) 5.386 9.803 ( 2.487 0.716 -0.000) 2.588 9.962 ( -0.456 11.453 -0.000) 11.462 10.319 ( -8.285 -11.126 0.000) 13.872 ======================= Grid point 571 (115/120) ======================= q-point: ( 0.60 0.47 0.13) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 Number of triplets: 904 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 3.201 ( -0.000 14.171 1.453) 14.245 3.348 ( 0.000 18.587 0.761) 18.602 5.996 ( -0.000 -9.359 5.395) 10.803 9.766 ( 0.000 0.356 -1.862) 1.896 9.869 ( -0.000 2.347 -0.512) 2.403 10.879 ( 0.000 -22.650 -0.412) 22.653 ======================= Grid point 572 (116/120) ======================= q-point: (-0.33 -0.53 0.13) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 Number of triplets: 904 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 3.281 ( 11.998 13.940 -0.000) 18.392 3.656 ( -11.007 14.599 -0.000) 18.284 5.905 ( 1.564 -9.005 0.000) 9.140 9.771 ( -0.141 2.588 -0.000) 2.592 9.879 ( 1.848 1.662 -0.000) 2.485 10.607 ( -0.330 -21.811 0.000) 21.814 ======================= Grid point 785 (117/120) ======================= q-point: ( 0.60 0.40 0.20) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 Number of triplets: 904 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 3.296 ( -0.000 2.080 12.307) 12.481 3.677 ( -0.000 13.972 2.708) 14.232 5.664 ( -0.000 -1.146 8.227) 8.307 9.808 ( 0.000 0.108 0.654) 0.663 10.088 ( -0.000 7.646 -8.034) 11.091 10.367 ( 0.000 -21.054 -2.352) 21.185 ======================= Grid point 786 (118/120) ======================= q-point: ( 0.67 0.40 0.20) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 Number of triplets: 1688 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 3.399 ( 7.229 0.579 10.600) 12.844 3.835 ( 0.191 5.875 2.217) 6.282 5.722 ( -0.430 -0.582 2.763) 2.856 9.832 ( 0.383 0.791 1.999) 2.183 10.079 ( 0.750 7.872 -8.766) 11.806 10.154 ( -4.105 -14.155 0.039) 14.739 ======================= Grid point 801 (119/120) ======================= q-point: ( 0.67 0.47 0.20) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 Number of triplets: 904 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 3.489 ( -0.000 8.448 4.047) 9.368 3.730 ( 0.000 12.181 1.447) 12.267 5.799 ( -0.000 -6.169 3.054) 6.883 9.824 ( -0.000 4.396 0.047) 4.397 9.929 ( 0.000 3.331 -3.682) 4.965 10.345 ( 0.000 -20.862 -0.174) 20.863 ======================= Grid point 802 (120/120) ======================= q-point: (-0.27 0.47 0.20) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 Number of triplets: 904 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 3.529 ( 9.476 5.406 -0.000) 10.910 3.862 ( -3.405 1.734 0.000) 3.821 5.754 ( 1.006 -2.736 0.000) 2.915 9.880 ( 3.490 1.523 -0.000) 3.808 9.943 ( -1.547 8.640 -0.000) 8.777 10.158 ( -4.246 -14.177 0.000) 14.799 =================== End of collection of collisions =================== ----------- Thermal conductivity (W/m-k) with tetrahedron method ----------- # T(K) xx yy zz yz xz xy #ipm 0.0 0.000 0.000 0.000 0.000 0.000 0.000 3/20250 10.0 21066.055 21066.055 21066.055 -0.000 -0.000 0.000 3/20250 20.0 6615.148 6615.148 6615.148 -0.000 -0.000 0.000 3/20250 30.0 2970.642 2970.642 2970.642 -0.000 -0.000 0.000 3/20250 40.0 1707.128 1707.128 1707.128 -0.000 -0.000 0.000 3/20250 50.0 1143.520 1143.520 1143.520 -0.000 -0.000 0.000 3/20250 60.0 829.374 829.374 829.374 -0.000 -0.000 0.000 3/20250 70.0 630.218 630.218 630.218 -0.000 -0.000 0.000 3/20250 80.0 497.606 497.606 497.606 -0.000 -0.000 0.000 3/20250 90.0 406.721 406.721 406.721 -0.000 -0.000 0.000 3/20250 100.0 342.383 342.383 342.383 -0.000 -0.000 0.000 3/20250 110.0 295.231 295.231 295.231 -0.000 -0.000 0.000 3/20250 120.0 259.521 259.521 259.521 -0.000 -0.000 0.000 3/20250 130.0 231.677 231.677 231.677 -0.000 -0.000 0.000 3/20250 140.0 209.413 209.413 209.413 -0.000 -0.000 0.000 3/20250 150.0 191.224 191.224 191.224 -0.000 -0.000 0.000 3/20250 160.0 176.087 176.087 176.087 -0.000 -0.000 0.000 3/20250 170.0 163.290 163.290 163.290 -0.000 -0.000 0.000 3/20250 180.0 152.322 152.322 152.322 -0.000 -0.000 0.000 3/20250 190.0 142.812 142.812 142.812 -0.000 -0.000 0.000 3/20250 200.0 134.481 134.481 134.481 -0.000 -0.000 0.000 3/20250 210.0 127.117 127.117 127.117 -0.000 -0.000 0.000 3/20250 220.0 120.557 120.557 120.557 -0.000 -0.000 0.000 3/20250 230.0 114.672 114.672 114.672 -0.000 -0.000 0.000 3/20250 240.0 109.361 109.361 109.361 -0.000 -0.000 0.000 3/20250 250.0 104.540 104.540 104.540 -0.000 -0.000 0.000 3/20250 260.0 100.144 100.144 100.144 -0.000 -0.000 0.000 3/20250 270.0 96.116 96.116 96.116 -0.000 -0.000 0.000 3/20250 280.0 92.411 92.411 92.411 -0.000 -0.000 0.000 3/20250 290.0 88.991 88.991 88.991 -0.000 -0.000 0.000 3/20250 300.0 85.823 85.823 85.823 -0.000 -0.000 0.000 3/20250 310.0 82.879 82.879 82.879 -0.000 -0.000 0.000 3/20250 320.0 80.136 80.136 80.136 -0.000 -0.000 0.000 3/20250 330.0 77.574 77.574 77.574 -0.000 -0.000 0.000 3/20250 340.0 75.175 75.175 75.175 -0.000 -0.000 0.000 3/20250 350.0 72.923 72.923 72.923 -0.000 -0.000 0.000 3/20250 360.0 70.805 70.805 70.805 -0.000 -0.000 0.000 3/20250 370.0 68.810 68.810 68.810 -0.000 -0.000 0.000 3/20250 380.0 66.925 66.925 66.925 -0.000 -0.000 0.000 3/20250 390.0 65.144 65.144 65.144 -0.000 -0.000 0.000 3/20250 400.0 63.456 63.456 63.456 -0.000 -0.000 0.000 3/20250 410.0 61.856 61.856 61.856 -0.000 -0.000 0.000 3/20250 420.0 60.335 60.335 60.335 -0.000 -0.000 0.000 3/20250 430.0 58.888 58.888 58.888 -0.000 -0.000 0.000 3/20250 440.0 57.511 57.511 57.511 -0.000 -0.000 0.000 3/20250 450.0 56.197 56.197 56.197 -0.000 -0.000 0.000 3/20250 460.0 54.942 54.942 54.942 -0.000 -0.000 0.000 3/20250 470.0 53.743 53.743 53.743 -0.000 -0.000 0.000 3/20250 480.0 52.596 52.596 52.596 -0.000 -0.000 0.000 3/20250 490.0 51.498 51.498 51.498 -0.000 -0.000 0.000 3/20250 500.0 50.445 50.445 50.445 -0.000 -0.000 0.000 3/20250 510.0 49.434 49.434 49.434 -0.000 -0.000 0.000 3/20250 520.0 48.464 48.464 48.464 -0.000 -0.000 0.000 3/20250 530.0 47.532 47.532 47.532 -0.000 -0.000 0.000 3/20250 540.0 46.635 46.635 46.635 -0.000 -0.000 0.000 3/20250 550.0 45.771 45.771 45.771 -0.000 -0.000 0.000 3/20250 560.0 44.940 44.940 44.940 -0.000 -0.000 0.000 3/20250 570.0 44.138 44.138 44.138 -0.000 -0.000 0.000 3/20250 580.0 43.364 43.364 43.364 -0.000 -0.000 0.000 3/20250 590.0 42.618 42.618 42.618 -0.000 -0.000 0.000 3/20250 600.0 41.897 41.897 41.897 -0.000 -0.000 0.000 3/20250 610.0 41.200 41.200 41.200 -0.000 -0.000 0.000 3/20250 620.0 40.526 40.526 40.526 -0.000 -0.000 0.000 3/20250 630.0 39.874 39.874 39.874 -0.000 -0.000 0.000 3/20250 640.0 39.242 39.242 39.242 -0.000 -0.000 0.000 3/20250 650.0 38.631 38.631 38.631 -0.000 -0.000 0.000 3/20250 660.0 38.038 38.038 38.038 -0.000 -0.000 0.000 3/20250 670.0 37.463 37.463 37.463 -0.000 -0.000 0.000 3/20250 680.0 36.906 36.906 36.906 -0.000 -0.000 0.000 3/20250 690.0 36.365 36.365 36.365 -0.000 -0.000 0.000 3/20250 700.0 35.840 35.840 35.840 -0.000 -0.000 0.000 3/20250 710.0 35.330 35.330 35.330 -0.000 -0.000 0.000 3/20250 720.0 34.834 34.834 34.834 -0.000 -0.000 0.000 3/20250 730.0 34.352 34.352 34.352 -0.000 -0.000 0.000 3/20250 740.0 33.883 33.883 33.883 -0.000 -0.000 0.000 3/20250 750.0 33.427 33.427 33.427 -0.000 -0.000 0.000 3/20250 760.0 32.983 32.983 32.983 -0.000 -0.000 0.000 3/20250 770.0 32.551 32.551 32.551 -0.000 -0.000 0.000 3/20250 780.0 32.130 32.130 32.130 -0.000 -0.000 0.000 3/20250 790.0 31.720 31.720 31.720 -0.000 -0.000 0.000 3/20250 800.0 31.320 31.320 31.320 -0.000 -0.000 0.000 3/20250 810.0 30.930 30.930 30.930 -0.000 -0.000 0.000 3/20250 820.0 30.550 30.550 30.550 -0.000 -0.000 0.000 3/20250 830.0 30.179 30.179 30.179 -0.000 -0.000 0.000 3/20250 840.0 29.817 29.817 29.817 -0.000 -0.000 0.000 3/20250 850.0 29.463 29.463 29.463 -0.000 -0.000 0.000 3/20250 860.0 29.118 29.118 29.118 -0.000 -0.000 0.000 3/20250 870.0 28.781 28.781 28.781 -0.000 -0.000 0.000 3/20250 880.0 28.452 28.452 28.452 -0.000 -0.000 0.000 3/20250 890.0 28.130 28.130 28.130 -0.000 -0.000 0.000 3/20250 900.0 27.815 27.815 27.815 -0.000 -0.000 0.000 3/20250 910.0 27.508 27.508 27.508 -0.000 -0.000 0.000 3/20250 920.0 27.207 27.207 27.207 -0.000 -0.000 0.000 3/20250 930.0 26.913 26.913 26.913 -0.000 -0.000 0.000 3/20250 940.0 26.625 26.625 26.625 -0.000 -0.000 0.000 3/20250 950.0 26.343 26.343 26.343 -0.000 -0.000 0.000 3/20250 960.0 26.067 26.067 26.067 -0.000 -0.000 0.000 3/20250 970.0 25.796 25.796 25.796 -0.000 -0.000 0.000 3/20250 980.0 25.532 25.532 25.532 -0.000 -0.000 0.000 3/20250 990.0 25.272 25.272 25.272 -0.000 -0.000 0.000 3/20250 1000.0 25.018 25.018 25.018 -0.000 -0.000 0.000 3/20250 Thermal conductivity related properties were written into "kappa-m151515.hdf5". Summary of calculation was written in "phono3py.yaml". -------------------------[time 2026-01-07 19:04:41]------------------------- _ ___ _ __ __| | / _ \ '_ \ / _` | | __/ | | | (_| | \___|_| |_|\__,_|