----------------------------- ------- calculate fc2 ------- ----------------------------- _ _ __ | |__ ___ _ __ ___ _ __ _ _ | '_ \| '_ \ / _ \| '_ \ / _ \ | '_ \| | | | | |_) | | | | (_) | | | | (_) || |_) | |_| | | .__/|_| |_|\___/|_| |_|\___(_) .__/ \__, | |_| |_| |___/ 2.47.1 -------------------------[time 2026-01-07 19:12:19]------------------------- 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 3.084307290000000 3.084307290000000 b 3.084307290000000 0.000000000000000 3.084307290000000 c 3.084307290000000 3.084307290000000 0.000000000000000 Atomic positions (fractional): *1 Al 0.00000000000000 0.00000000000000 0.00000000000000 26.982 *2 Sb 0.25000000000000 0.25000000000000 0.25000000000000 121.760 -------------------------------- unit cell --------------------------------- Lattice vectors: a 6.168614580000000 0.000000000000000 0.000000000000000 b 0.000000000000000 6.168614580000000 0.000000000000000 c 0.000000000000000 0.000000000000000 6.168614580000000 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 Sb 0.25000000000000 0.75000000000000 0.75000000000000 121.760 > 2 6 Sb 0.25000000000000 0.25000000000000 0.25000000000000 121.760 > 2 7 Sb 0.75000000000000 0.75000000000000 0.25000000000000 121.760 > 2 8 Sb 0.75000000000000 0.25000000000000 0.75000000000000 121.760 > 2 -------------------------------- super cell -------------------------------- Lattice vectors: a 12.337229160000000 0.000000000000000 0.000000000000000 b 0.000000000000000 12.337229160000000 0.000000000000000 c 0.000000000000000 0.000000000000000 12.337229160000000 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 Sb 0.12500000000000 0.37500000000000 0.37500000000000 121.760 > 2 34 Sb 0.62500000000000 0.37500000000000 0.37500000000000 121.760 > 2 35 Sb 0.12500000000000 0.87500000000000 0.37500000000000 121.760 > 2 36 Sb 0.62500000000000 0.87500000000000 0.37500000000000 121.760 > 2 37 Sb 0.12500000000000 0.37500000000000 0.87500000000000 121.760 > 2 38 Sb 0.62500000000000 0.37500000000000 0.87500000000000 121.760 > 2 39 Sb 0.12500000000000 0.87500000000000 0.87500000000000 121.760 > 2 40 Sb 0.62500000000000 0.87500000000000 0.87500000000000 121.760 > 2 41 Sb 0.12500000000000 0.12500000000000 0.12500000000000 121.760 > 2 42 Sb 0.62500000000000 0.12500000000000 0.12500000000000 121.760 > 2 43 Sb 0.12500000000000 0.62500000000000 0.12500000000000 121.760 > 2 44 Sb 0.62500000000000 0.62500000000000 0.12500000000000 121.760 > 2 45 Sb 0.12500000000000 0.12500000000000 0.62500000000000 121.760 > 2 46 Sb 0.62500000000000 0.12500000000000 0.62500000000000 121.760 > 2 47 Sb 0.12500000000000 0.62500000000000 0.62500000000000 121.760 > 2 48 Sb 0.62500000000000 0.62500000000000 0.62500000000000 121.760 > 2 49 Sb 0.37500000000000 0.37500000000000 0.12500000000000 121.760 > 2 50 Sb 0.87500000000000 0.37500000000000 0.12500000000000 121.760 > 2 51 Sb 0.37500000000000 0.87500000000000 0.12500000000000 121.760 > 2 52 Sb 0.87500000000000 0.87500000000000 0.12500000000000 121.760 > 2 53 Sb 0.37500000000000 0.37500000000000 0.62500000000000 121.760 > 2 54 Sb 0.87500000000000 0.37500000000000 0.62500000000000 121.760 > 2 55 Sb 0.37500000000000 0.87500000000000 0.62500000000000 121.760 > 2 56 Sb 0.87500000000000 0.87500000000000 0.62500000000000 121.760 > 2 57 Sb 0.37500000000000 0.12500000000000 0.37500000000000 121.760 > 2 58 Sb 0.87500000000000 0.12500000000000 0.37500000000000 121.760 > 2 59 Sb 0.37500000000000 0.62500000000000 0.37500000000000 121.760 > 2 60 Sb 0.87500000000000 0.62500000000000 0.37500000000000 121.760 > 2 61 Sb 0.37500000000000 0.12500000000000 0.87500000000000 121.760 > 2 62 Sb 0.87500000000000 0.12500000000000 0.87500000000000 121.760 > 2 63 Sb 0.37500000000000 0.62500000000000 0.87500000000000 121.760 > 2 64 Sb 0.87500000000000 0.62500000000000 0.87500000000000 121.760 > 2 ---------------------------------------------------------------------------- NAC parameters were read from "phonopy_mlp_eval_fc2_dataset.yaml.xz". --------------------------- Dielectric constant ---------------------------- 12.1220406 0.0000000 0.0000000 0.0000000 12.1220406 0.0000000 0.0000000 0.0000000 12.1220406 -------------------------- Born effective charges -------------------------- 1 Al 1.8249237 0.0000000 0.0000000 0.0000000 1.8249237 0.0000000 0.0000000 0.0000000 1.8249237 2 Sb -1.8249237 0.0000000 0.0000000 0.0000000 -1.8249237 0.0000000 0.0000000 0.0000000 -1.8249237 ---------------------------------------------------------------------------- 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: 0.009 Solver: Calculate X.T @ X and X.T @ y (disp @ compr @ eigvecs).T @ (disp @ compr @ eigvecs): 0.011 --------------------------------- 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 (xx) 0.00000000 (xx) Force constants are written into "force_constants.hdf5". ---------------------------------------------------------------------------- One of the following run modes may be specified for phonon calculations. - Mesh sampling (MESH, --mesh) - Q-points (QPOINTS, --qpoints) - Band structure (BAND, --band) - Animation (ANIME, --anime) - Modulation (MODULATION, --modulation) - Characters of Irreps (IRREPS, --irreps) - Create displacements (CREATE_DISPLACEMENTS, -d) ---------------------------------------------------------------------------- Summary of calculation was written in "phonopy.yaml". -------------------------[time 2026-01-07 19:12:21]------------------------- _ ___ _ __ __| | / _ \ '_ \ / _` | | __/ | | | (_| | \___|_| |_|\__,_| ---------------------------- ------ calculate fc3 ------- ---------------------------- _ _____ _ __ | |__ ___ _ __ ___|___ / _ __ _ _ | '_ \| '_ \ / _ \| '_ \ / _ \ |_ \| '_ \| | | | | |_) | | | | (_) | | | | (_) |__) | |_) | |_| | | .__/|_| |_|\___/|_| |_|\___/____/| .__/ \__, | |_| |_| |___/ 3.23.0 -------------------------[time 2026-01-07 19:12:21]------------------------- 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 3.084307290000000 3.084307290000000 b 3.084307290000000 0.000000000000000 3.084307290000000 c 3.084307290000000 3.084307290000000 0.000000000000000 Atomic positions (fractional): 1 Al 0.00000000000000 0.00000000000000 0.00000000000000 26.982 2 Sb 0.25000000000000 0.25000000000000 0.25000000000000 121.760 -------------------------------- supercell --------------------------------- Lattice vectors: a 12.337229160000000 0.000000000000000 0.000000000000000 b 0.000000000000000 12.337229160000000 0.000000000000000 c 0.000000000000000 0.000000000000000 12.337229160000000 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 Sb 0.12500000000000 0.37500000000000 0.37500000000000 121.760 > 33 34 Sb 0.62500000000000 0.37500000000000 0.37500000000000 121.760 > 33 35 Sb 0.12500000000000 0.87500000000000 0.37500000000000 121.760 > 33 36 Sb 0.62500000000000 0.87500000000000 0.37500000000000 121.760 > 33 37 Sb 0.12500000000000 0.37500000000000 0.87500000000000 121.760 > 33 38 Sb 0.62500000000000 0.37500000000000 0.87500000000000 121.760 > 33 39 Sb 0.12500000000000 0.87500000000000 0.87500000000000 121.760 > 33 40 Sb 0.62500000000000 0.87500000000000 0.87500000000000 121.760 > 33 41 Sb 0.12500000000000 0.12500000000000 0.12500000000000 121.760 > 33 42 Sb 0.62500000000000 0.12500000000000 0.12500000000000 121.760 > 33 43 Sb 0.12500000000000 0.62500000000000 0.12500000000000 121.760 > 33 44 Sb 0.62500000000000 0.62500000000000 0.12500000000000 121.760 > 33 45 Sb 0.12500000000000 0.12500000000000 0.62500000000000 121.760 > 33 46 Sb 0.62500000000000 0.12500000000000 0.62500000000000 121.760 > 33 47 Sb 0.12500000000000 0.62500000000000 0.62500000000000 121.760 > 33 48 Sb 0.62500000000000 0.62500000000000 0.62500000000000 121.760 > 33 49 Sb 0.37500000000000 0.37500000000000 0.12500000000000 121.760 > 33 50 Sb 0.87500000000000 0.37500000000000 0.12500000000000 121.760 > 33 51 Sb 0.37500000000000 0.87500000000000 0.12500000000000 121.760 > 33 52 Sb 0.87500000000000 0.87500000000000 0.12500000000000 121.760 > 33 53 Sb 0.37500000000000 0.37500000000000 0.62500000000000 121.760 > 33 54 Sb 0.87500000000000 0.37500000000000 0.62500000000000 121.760 > 33 55 Sb 0.37500000000000 0.87500000000000 0.62500000000000 121.760 > 33 56 Sb 0.87500000000000 0.87500000000000 0.62500000000000 121.760 > 33 57 Sb 0.37500000000000 0.12500000000000 0.37500000000000 121.760 > 33 58 Sb 0.87500000000000 0.12500000000000 0.37500000000000 121.760 > 33 59 Sb 0.37500000000000 0.62500000000000 0.37500000000000 121.760 > 33 60 Sb 0.87500000000000 0.62500000000000 0.37500000000000 121.760 > 33 61 Sb 0.37500000000000 0.12500000000000 0.87500000000000 121.760 > 33 62 Sb 0.87500000000000 0.12500000000000 0.87500000000000 121.760 > 33 63 Sb 0.37500000000000 0.62500000000000 0.87500000000000 121.760 > 33 64 Sb 0.87500000000000 0.62500000000000 0.87500000000000 121.760 > 33 ---------------------------------------------------------------------------- NAC parameters were read from "phono3py_mlp_eval_fc3_disp.yaml.xz". --------------------------- Dielectric constant ---------------------------- 12.1220406 0.0000000 0.0000000 0.0000000 12.1220406 0.0000000 0.0000000 0.0000000 12.1220406 -------------------------- Born effective charges -------------------------- 1 Al 1.8249237 0.0000000 0.0000000 0.0000000 1.8249237 0.0000000 0.0000000 0.0000000 1.8249237 2 Sb -1.8249237 0.0000000 0.0000000 0.0000000 -1.8249237 0.0000000 0.0000000 0.0000000 -1.8249237 ---------------------------------------------------------------------------- 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: -0.00000006 (yxz) -0.00000006 (yxz) -0.00000006 (yzx) fc3 was written into "fc3.hdf5". Max drift of fc2: -0.00000000 (yy) -0.00000000 (yy) fc2 was written into "fc2.hdf5". --------------------------- Calculation settings --------------------------- Non-analytical term correction (NAC): True NAC unit conversion factor: 14.39965 BZ integration: Tetrahedron-method Temperatures: 0.0 300.0 Cutoff frequency: 0.01 Frequency conversion factor to THz: 15.63330 ----------- None of ph-ph interaction calculation was performed. ----------- Summary of calculation was written in "phono3py.yaml". -------------------------[time 2026-01-07 19:12:22]------------------------- _ ___ _ __ __| | / _ \ '_ \ / _` | | __/ | | | (_| | \___|_| |_|\__,_| ---------------------------- ------ calculate LTC ------- ---------------------------- _ _____ _ __ | |__ ___ _ __ ___|___ / _ __ _ _ | '_ \| '_ \ / _ \| '_ \ / _ \ |_ \| '_ \| | | | | |_) | | | | (_) | | | | (_) |__) | |_) | |_| | | .__/|_| |_|\___/|_| |_|\___/____/| .__/ \__, | |_| |_| |___/ 3.23.0 -------------------------[time 2026-01-07 19:12:22]------------------------- 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 3.084307290000000 3.084307290000000 b 3.084307290000000 0.000000000000000 3.084307290000000 c 3.084307290000000 3.084307290000000 0.000000000000000 Atomic positions (fractional): 1 Al 0.00000000000000 0.00000000000000 0.00000000000000 26.982 2 Sb 0.25000000000000 0.25000000000000 0.25000000000000 121.760 -------------------------------- supercell --------------------------------- Lattice vectors: a 12.337229160000000 0.000000000000000 0.000000000000000 b 0.000000000000000 12.337229160000000 0.000000000000000 c 0.000000000000000 0.000000000000000 12.337229160000000 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 Sb 0.12500000000000 0.37500000000000 0.37500000000000 121.760 > 33 34 Sb 0.62500000000000 0.37500000000000 0.37500000000000 121.760 > 33 35 Sb 0.12500000000000 0.87500000000000 0.37500000000000 121.760 > 33 36 Sb 0.62500000000000 0.87500000000000 0.37500000000000 121.760 > 33 37 Sb 0.12500000000000 0.37500000000000 0.87500000000000 121.760 > 33 38 Sb 0.62500000000000 0.37500000000000 0.87500000000000 121.760 > 33 39 Sb 0.12500000000000 0.87500000000000 0.87500000000000 121.760 > 33 40 Sb 0.62500000000000 0.87500000000000 0.87500000000000 121.760 > 33 41 Sb 0.12500000000000 0.12500000000000 0.12500000000000 121.760 > 33 42 Sb 0.62500000000000 0.12500000000000 0.12500000000000 121.760 > 33 43 Sb 0.12500000000000 0.62500000000000 0.12500000000000 121.760 > 33 44 Sb 0.62500000000000 0.62500000000000 0.12500000000000 121.760 > 33 45 Sb 0.12500000000000 0.12500000000000 0.62500000000000 121.760 > 33 46 Sb 0.62500000000000 0.12500000000000 0.62500000000000 121.760 > 33 47 Sb 0.12500000000000 0.62500000000000 0.62500000000000 121.760 > 33 48 Sb 0.62500000000000 0.62500000000000 0.62500000000000 121.760 > 33 49 Sb 0.37500000000000 0.37500000000000 0.12500000000000 121.760 > 33 50 Sb 0.87500000000000 0.37500000000000 0.12500000000000 121.760 > 33 51 Sb 0.37500000000000 0.87500000000000 0.12500000000000 121.760 > 33 52 Sb 0.87500000000000 0.87500000000000 0.12500000000000 121.760 > 33 53 Sb 0.37500000000000 0.37500000000000 0.62500000000000 121.760 > 33 54 Sb 0.87500000000000 0.37500000000000 0.62500000000000 121.760 > 33 55 Sb 0.37500000000000 0.87500000000000 0.62500000000000 121.760 > 33 56 Sb 0.87500000000000 0.87500000000000 0.62500000000000 121.760 > 33 57 Sb 0.37500000000000 0.12500000000000 0.37500000000000 121.760 > 33 58 Sb 0.87500000000000 0.12500000000000 0.37500000000000 121.760 > 33 59 Sb 0.37500000000000 0.62500000000000 0.37500000000000 121.760 > 33 60 Sb 0.87500000000000 0.62500000000000 0.37500000000000 121.760 > 33 61 Sb 0.37500000000000 0.12500000000000 0.87500000000000 121.760 > 33 62 Sb 0.87500000000000 0.12500000000000 0.87500000000000 121.760 > 33 63 Sb 0.37500000000000 0.62500000000000 0.87500000000000 121.760 > 33 64 Sb 0.87500000000000 0.62500000000000 0.87500000000000 121.760 > 33 ---------------------------------------------------------------------------- NAC parameters were read from "phono3py.yaml". --------------------------- Dielectric constant ---------------------------- 12.1220406 0.0000000 0.0000000 0.0000000 12.1220406 0.0000000 0.0000000 0.0000000 12.1220406 -------------------------- Born effective charges -------------------------- 1 Al 1.8249237 0.0000000 0.0000000 0.0000000 1.8249237 0.0000000 0.0000000 0.0000000 1.8249237 2 Sb -1.8249237 0.0000000 0.0000000 0.0000000 -1.8249237 0.0000000 0.0000000 0.0000000 -1.8249237 ---------------------------------------------------------------------------- fc3 was read from "fc3.hdf5". fc2 was read from "fc2.hdf5". ----------------------------- Force constants ------------------------------ Max drift of fc3: -0.00000006 (yxz) -0.00000006 (yxz) -0.00000006 (yzx) Max drift of fc2: 0.00000000 (xx) 0.00000000 (xx) --------------------------- Calculation settings --------------------------- Non-analytical term correction (NAC): True NAC unit conversion factor: 14.39965 BZ integration: Tetrahedron-method Temperature: 0.0 10.0 20.0 30.0 40.0 ... 1000.0 Cutoff frequency: 0.01 Frequency conversion factor to THz: 15.63330 Length for sampling mesh generation: 50.00 Generating grid system ... [ 14 14 14 ] 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: 1.07, Number of G-points: 307, Lambda: 0.39 Running harmonic phonon calculations... -------------------- Lattice thermal conductivity (RTA) -------------------- ======================= Grid point 0 (1/104) ======================= q-point: ( 0.00 0.00 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 6.61e-05 Number of triplets: 104 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 9.359 ( 0.000 0.000 -0.000) 0.000 9.359 ( 0.000 0.000 -0.000) 0.000 9.359 ( 0.000 0.000 0.000) 0.000 ======================= Grid point 1 (2/104) ======================= q-point: ( 0.07 0.00 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 6.61e-05 Number of triplets: 280 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.452 ( -12.490 12.490 12.490) 21.633 0.452 ( -12.490 12.490 12.490) 21.633 0.951 ( -27.065 27.065 27.065) 46.878 9.336 ( 1.326 -1.326 -1.326) 2.297 9.336 ( 1.326 -1.326 -1.326) 2.297 9.799 ( 2.676 -2.676 -2.676) 4.635 ======================= Grid point 2 (3/104) ======================= q-point: ( 0.14 0.00 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 6.61e-05 Number of triplets: 288 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.850 ( -10.210 10.210 10.210) 17.684 0.850 ( -10.210 10.210 10.210) 17.684 1.868 ( -25.529 25.529 25.529) 44.218 9.272 ( 2.201 -2.201 -2.201) 3.812 9.272 ( 2.201 -2.201 -2.201) 3.812 9.679 ( 3.904 -3.904 -3.904) 6.762 ======================= Grid point 3 (4/104) ======================= q-point: ( 0.21 0.00 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 6.61e-05 Number of triplets: 280 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.150 ( -6.902 6.902 6.902) 11.955 1.150 ( -6.902 6.902 6.902) 11.955 2.710 ( -22.667 22.667 22.667) 39.261 9.192 ( 2.273 -2.273 -2.273) 3.937 9.192 ( 2.273 -2.273 -2.273) 3.937 9.553 ( 3.010 -3.010 -3.010) 5.214 ======================= Grid point 4 (5/104) ======================= q-point: ( 0.29 0.00 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 6.61e-05 Number of triplets: 288 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.328 ( -3.449 3.449 3.449) 5.974 1.328 ( -3.449 3.449 3.449) 5.974 3.425 ( -18.248 18.248 18.248) 31.606 9.124 ( 1.580 -1.580 -1.580) 2.736 9.124 ( 1.580 -1.580 -1.580) 2.736 9.487 ( 0.632 -0.632 -0.632) 1.095 ======================= Grid point 5 (6/104) ======================= q-point: ( 0.36 0.00 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 6.61e-05 Number of triplets: 280 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.400 ( -0.917 0.917 0.917) 1.588 1.400 ( -0.917 0.917 0.917) 1.588 3.962 ( -12.527 12.527 12.527) 21.698 9.085 ( 0.659 -0.659 -0.659) 1.141 9.085 ( 0.659 -0.659 -0.659) 1.141 9.505 ( -1.454 1.454 1.454) 2.518 ======================= Grid point 6 (7/104) ======================= q-point: ( 0.43 0.00 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 6.61e-05 Number of triplets: 288 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.410 ( 0.106 -0.106 -0.106) 0.183 1.410 ( 0.106 -0.106 -0.106) 0.183 4.289 ( -6.264 6.264 6.264) 10.850 9.073 ( 0.105 -0.105 -0.105) 0.182 9.073 ( 0.105 -0.105 -0.105) 0.182 9.565 ( -1.631 1.631 1.631) 2.825 ======================= Grid point 7 (8/104) ======================= q-point: (-0.50 0.00 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 6.61e-05 Number of triplets: 144 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.406 ( -0.000 0.000 0.000) 0.000 1.406 ( -0.000 0.000 0.000) 0.000 4.398 ( -0.000 0.000 0.000) 0.000 9.072 ( -0.000 0.000 0.000) 0.000 9.072 ( -0.000 0.000 0.000) 0.000 9.597 ( -0.000 0.000 0.000) 0.000 ======================= Grid point 16 (9/104) ======================= q-point: ( 0.07 0.07 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 6.61e-05 Number of triplets: 240 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.588 ( -0.000 0.000 24.540) 24.540 0.588 ( -0.000 0.000 24.540) 24.540 1.009 ( -0.000 0.000 42.857) 42.857 9.290 ( 0.000 -0.000 -5.814) 5.814 9.290 ( 0.000 -0.000 -5.814) 5.814 9.857 ( -0.000 0.000 0.817) 0.817 ======================= Grid point 17 (10/104) ======================= q-point: ( 0.14 0.07 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 6.61e-05 Number of triplets: 735 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.907 ( -3.579 3.579 20.565) 21.178 0.912 ( -3.093 3.093 23.175) 23.584 1.697 ( -16.297 16.297 34.768) 41.713 9.209 ( 0.067 -0.067 -7.641) 7.641 9.240 ( -1.916 1.916 -7.575) 8.045 9.789 ( 5.943 -5.943 1.294) 8.503 ======================= Grid point 18 (11/104) ======================= q-point: ( 0.21 0.07 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 6.61e-05 Number of triplets: 742 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.192 ( -2.787 2.787 15.175) 15.678 1.228 ( -1.410 1.410 21.203) 21.296 2.480 ( -19.876 19.876 26.378) 38.548 9.119 ( -0.348 0.348 -7.911) 7.926 9.196 ( -1.461 1.461 -6.650) 6.963 9.645 ( 7.029 -7.029 0.842) 9.976 ======================= Grid point 19 (12/104) ======================= q-point: ( 0.29 0.07 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 6.61e-05 Number of triplets: 735 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.378 ( -0.559 0.559 10.122) 10.153 1.452 ( 2.083 -2.083 18.693) 18.924 3.199 ( -18.935 18.935 19.086) 32.884 9.050 ( -1.133 1.133 -6.830) 7.016 9.158 ( -0.429 0.429 -3.734) 3.783 9.509 ( 4.260 -4.260 -0.563) 6.051 ======================= Grid point 20 (13/104) ======================= q-point: ( 0.36 0.07 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 6.61e-05 Number of triplets: 742 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.460 ( 1.523 -1.523 6.596) 6.939 1.566 ( 5.394 -5.394 16.314) 18.009 3.779 ( -15.157 15.157 12.084) 24.607 9.016 ( -1.933 1.933 -5.284) 5.949 9.125 ( 0.982 -0.982 -1.046) 1.739 9.453 ( -0.857 0.857 -2.324) 2.621 ======================= Grid point 21 (14/104) ======================= q-point: ( 0.43 0.07 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 6.61e-05 Number of triplets: 735 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.476 ( 2.614 -2.614 5.243) 6.415 1.595 ( 7.257 -7.257 14.784) 17.997 4.169 ( -9.697 9.697 5.315) 14.708 9.012 ( -2.351 2.351 -4.156) 5.322 9.092 ( 0.962 -0.962 -0.496) 1.447 9.478 ( -3.833 3.833 -3.878) 6.665 ======================= Grid point 22 (15/104) ======================= q-point: ( 0.50 0.07 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 6.61e-05 Number of triplets: 742 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.474 ( 2.762 -2.762 5.392) 6.658 1.590 ( 7.456 -7.456 14.451) 17.889 4.348 ( -3.641 3.641 -1.106) 5.267 9.023 ( -2.330 2.330 -3.562) 4.852 9.069 ( 0.229 -0.229 -1.166) 1.211 9.514 ( -3.671 3.671 -5.789) 7.776 ======================= Grid point 23 (16/104) ======================= q-point: (-0.43 0.07 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 6.61e-05 Number of triplets: 735 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.475 ( 2.686 -2.686 5.440) 6.635 1.593 ( 7.024 -7.024 15.043) 18.026 4.312 ( 2.558 -2.558 -7.295) 8.142 9.037 ( -2.197 2.197 -2.854) 4.218 9.053 ( -0.378 0.378 -1.953) 2.025 9.506 ( -2.074 2.074 -7.029) 7.617 ======================= Grid point 24 (17/104) ======================= q-point: (-0.36 0.07 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 6.61e-05 Number of triplets: 742 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.465 ( 3.262 -3.262 4.043) 6.135 1.606 ( 7.548 -7.548 15.659) 18.951 4.060 ( 8.860 -8.860 -13.250) 18.236 9.046 ( -1.082 1.082 -1.833) 2.387 9.063 ( -2.301 2.301 -1.396) 3.541 9.460 ( -1.151 1.151 -6.470) 6.672 ======================= Grid point 25 (18/104) ======================= q-point: (-0.29 0.07 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 6.61e-05 Number of triplets: 735 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.402 ( 5.005 -5.005 1.057) 7.157 1.587 ( 9.958 -9.958 15.285) 20.784 3.600 ( 14.970 -14.970 -18.154) 27.889 9.064 ( -1.738 1.738 -0.763) 2.574 9.115 ( -2.600 2.600 0.610) 3.728 9.433 ( -2.333 2.333 -4.140) 5.293 ======================= Grid point 26 (19/104) ======================= q-point: (-0.21 0.07 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 6.61e-05 Number of triplets: 742 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.248 ( 7.769 -7.769 -2.300) 11.226 1.481 ( 13.833 -13.833 13.415) 23.720 2.963 ( 20.385 -20.385 -20.285) 35.250 9.104 ( -2.385 2.385 -0.625) 3.430 9.194 ( -2.677 2.677 2.074) 4.316 9.487 ( -4.632 4.632 -0.457) 6.566 ======================= Grid point 27 (20/104) ======================= q-point: (-0.14 0.07 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 6.61e-05 Number of triplets: 735 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.993 ( 10.922 -10.922 -3.847) 15.918 1.251 ( 17.568 -17.568 9.475) 26.591 2.212 ( 25.106 -25.106 -16.860) 39.304 9.161 ( -3.517 3.517 -1.200) 5.116 9.277 ( -2.215 2.215 1.925) 3.677 9.619 ( -5.410 5.410 1.951) 7.895 ======================= Grid point 28 (21/104) ======================= q-point: (-0.07 0.07 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 6.61e-05 Number of triplets: 427 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.677 ( 13.495 -13.495 0.000) 19.085 0.883 ( 19.091 -19.091 0.000) 26.999 1.462 ( 29.407 -29.407 0.000) 41.587 9.242 ( -4.040 4.040 0.000) 5.713 9.331 ( -1.358 1.358 0.000) 1.921 9.750 ( -4.191 4.191 0.000) 5.927 ======================= Grid point 31 (22/104) ======================= q-point: ( 0.14 0.14 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 6.61e-05 Number of triplets: 244 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.117 ( -0.000 0.000 20.705) 20.705 1.117 ( -0.000 0.000 20.705) 20.705 1.968 ( -0.000 0.000 39.592) 39.592 9.109 ( 0.000 -0.000 -9.224) 9.224 9.109 ( 0.000 -0.000 -9.224) 9.224 9.885 ( -0.000 0.000 1.536) 1.536 ======================= Grid point 32 (23/104) ======================= q-point: ( 0.21 0.14 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 6.61e-05 Number of triplets: 735 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.347 ( -0.540 0.540 16.810) 16.828 1.409 ( -4.429 4.429 18.901) 19.912 2.498 ( -7.744 7.744 33.565) 35.306 9.006 ( -0.564 0.564 -9.252) 9.287 9.034 ( -2.779 2.779 -9.452) 10.237 9.831 ( 5.921 -5.921 2.061) 8.624 ======================= Grid point 33 (24/104) ======================= q-point: ( 0.29 0.14 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 6.61e-05 Number of triplets: 744 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.514 ( 0.678 -0.678 12.108) 12.146 1.708 ( -1.785 1.785 18.800) 18.969 3.066 ( -12.026 12.026 23.946) 29.372 8.929 ( -1.520 1.520 -8.080) 8.361 9.015 ( -4.270 4.270 -8.179) 10.167 9.682 ( 8.372 -8.372 1.892) 11.990 ======================= Grid point 34 (25/104) ======================= q-point: ( 0.36 0.14 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 6.61e-05 Number of triplets: 735 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.599 ( 2.228 -2.228 8.643) 9.199 1.908 ( 3.526 -3.526 18.990) 19.634 3.585 ( -13.141 13.141 14.345) 23.477 8.890 ( -2.499 2.499 -6.633) 7.515 9.035 ( -4.501 4.501 -6.445) 9.059 9.512 ( 6.950 -6.950 0.439) 9.838 ======================= Grid point 35 (26/104) ======================= q-point: ( 0.43 0.14 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 6.61e-05 Number of triplets: 744 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.625 ( 3.220 -3.220 7.354) 8.650 1.992 ( 7.797 -7.797 18.965) 21.938 3.986 ( -10.862 10.862 6.056) 16.512 8.886 ( -3.155 3.155 -5.740) 7.270 9.056 ( -2.782 2.782 -5.349) 6.640 9.393 ( 2.120 -2.120 -2.324) 3.794 ======================= Grid point 36 (27/104) ======================= q-point: ( 0.50 0.14 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 6.61e-05 Number of triplets: 735 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.631 ( 3.593 -3.593 7.592) 9.136 2.006 ( 9.692 -9.692 19.261) 23.641 4.215 ( -6.247 6.247 -0.995) 8.890 8.898 ( -3.442 3.442 -5.435) 7.295 9.035 ( -1.026 1.026 -5.466) 5.655 9.356 ( -2.219 2.219 -5.195) 6.070 ======================= Grid point 37 (28/104) ======================= q-point: (-0.43 0.14 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 6.61e-05 Number of triplets: 744 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.634 ( 3.842 -3.842 7.705) 9.429 2.008 ( 9.597 -9.597 20.174) 24.315 4.247 ( -0.556 0.556 -7.251) 7.294 8.919 ( -3.637 3.637 -4.975) 7.156 8.990 ( -1.409 1.409 -6.501) 6.799 9.353 ( -2.914 2.914 -6.185) 7.432 ======================= Grid point 38 (29/104) ======================= q-point: (-0.36 0.14 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 6.61e-05 Number of triplets: 735 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.622 ( 4.513 -4.513 6.400) 9.039 2.030 ( 9.236 -9.236 20.972) 24.707 4.073 ( 5.526 -5.526 -12.754) 14.958 8.957 ( -4.014 4.014 -3.632) 6.740 8.963 ( -2.766 2.766 -5.875) 7.058 9.341 ( -1.940 1.940 -5.639) 6.271 ======================= Grid point 39 (30/104) ======================= q-point: (-0.29 0.14 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 6.61e-05 Number of triplets: 744 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.562 ( 5.908 -5.908 3.641) 9.114 2.046 ( 10.355 -10.355 19.813) 24.638 3.704 ( 11.528 -11.528 -16.133) 22.935 8.991 ( -3.799 3.799 -2.586) 5.963 9.025 ( -4.449 4.449 -1.571) 6.485 9.320 ( -1.801 1.801 -4.604) 5.262 ======================= Grid point 40 (31/104) ======================= q-point: (-0.21 0.14 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 6.61e-05 Number of triplets: 735 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.427 ( 7.908 -7.908 0.765) 11.210 1.978 ( 13.186 -13.186 13.876) 23.243 3.192 ( 16.956 -16.956 -13.648) 27.591 9.057 ( -2.400 2.400 0.063) 3.395 9.121 ( -4.436 4.436 0.045) 6.273 9.347 ( -4.749 4.749 -2.454) 7.151 ======================= Grid point 41 (32/104) ======================= q-point: (-0.14 0.14 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 6.61e-05 Number of triplets: 428 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.221 ( 9.947 -9.947 0.000) 14.067 1.722 ( 16.317 -16.317 0.000) 23.076 2.653 ( 21.647 -21.647 0.000) 30.614 9.098 ( -1.687 1.687 0.000) 2.386 9.218 ( -3.616 3.616 0.000) 5.114 9.479 ( -6.893 6.893 0.000) 9.749 ======================= Grid point 46 (33/104) ======================= q-point: ( 0.21 0.21 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 6.61e-05 Number of triplets: 240 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.528 ( -0.000 0.000 14.427) 14.427 1.528 ( -0.000 0.000 14.427) 14.427 2.827 ( -0.000 0.000 34.271) 34.271 8.892 ( 0.000 -0.000 -8.904) 8.904 8.892 ( 0.000 -0.000 -8.904) 8.904 9.927 ( -0.000 0.000 2.049) 2.049 ======================= Grid point 47 (34/104) ======================= q-point: ( 0.29 0.21 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 6.61e-05 Number of triplets: 735 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.666 ( 0.673 -0.673 10.449) 10.493 1.764 ( -6.725 6.725 11.552) 14.964 3.225 ( -2.145 2.145 28.840) 28.999 8.807 ( -0.950 0.950 -7.417) 7.537 8.831 ( -2.924 2.924 -7.612) 8.663 9.880 ( 5.843 -5.843 2.152) 8.539 ======================= Grid point 48 (35/104) ======================= q-point: ( 0.36 0.21 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 6.61e-05 Number of triplets: 742 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.739 ( 1.610 -1.610 7.228) 7.578 2.057 ( -6.317 6.317 10.938) 14.123 3.582 ( -3.921 3.921 20.414) 21.153 8.764 ( -1.877 1.877 -5.852) 6.426 8.840 ( -4.641 4.641 -6.651) 9.344 9.723 ( 9.096 -9.096 1.620) 12.966 ======================= Grid point 49 (36/104) ======================= q-point: ( 0.43 0.21 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 6.61e-05 Number of triplets: 735 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.770 ( 2.171 -2.171 6.043) 6.779 2.280 ( -0.926 0.926 12.447) 12.516 3.875 ( -5.525 5.525 10.998) 13.491 8.753 ( -2.525 2.525 -5.048) 6.183 8.874 ( -4.803 4.803 -7.230) 9.921 9.523 ( 8.646 -8.646 0.532) 12.239 ======================= Grid point 50 (37/104) ======================= q-point: ( 0.50 0.21 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 6.61e-05 Number of triplets: 742 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.787 ( 2.450 -2.450 6.391) 7.270 2.392 ( 4.471 -4.471 14.692) 15.995 4.078 ( -4.922 4.922 2.425) 7.371 8.759 ( -2.943 2.943 -4.967) 6.480 8.878 ( -3.620 3.620 -9.288) 10.606 9.361 ( 4.982 -4.982 -0.423) 7.058 ======================= Grid point 51 (38/104) ======================= q-point: (-0.43 0.21 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 6.61e-05 Number of triplets: 735 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.802 ( 2.942 -2.942 6.606) 7.807 2.434 ( 7.139 -7.139 16.637) 19.460 4.144 ( -1.580 1.580 -4.542) 5.062 8.776 ( -3.433 3.433 -4.776) 6.810 8.832 ( -2.764 2.764 -10.502) 11.205 9.286 ( 1.011 -1.011 -1.119) 1.815 ======================= Grid point 53 (39/104) ======================= q-point: (-0.36 0.21 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 6.61e-05 Number of triplets: 742 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.794 ( 3.944 -3.944 5.392) 7.757 2.459 ( 7.555 -7.555 17.028) 20.103 4.041 ( 3.410 -3.410 -9.364) 10.533 8.791 ( -3.843 3.843 -8.583) 10.159 8.814 ( -4.219 4.219 -3.638) 6.988 9.270 ( -0.556 0.556 -1.512) 1.704 ======================= Grid point 54 (40/104) ======================= q-point: (-0.29 0.21 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 6.61e-05 Number of triplets: 735 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.735 ( 5.377 -5.377 2.746) 8.086 2.460 ( 7.982 -7.982 12.795) 17.062 3.784 ( 8.760 -8.760 -9.436) 15.572 8.830 ( -5.821 5.821 -3.939) 9.126 8.891 ( -5.065 5.065 -1.645) 7.350 9.265 ( -0.372 0.372 -1.299) 1.401 ======================= Grid point 55 (41/104) ======================= q-point: (-0.21 0.21 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 6.61e-05 Number of triplets: 427 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.608 ( 6.882 -6.882 0.000) 9.733 2.337 ( 10.104 -10.104 0.000) 14.290 3.461 ( 13.346 -13.346 0.000) 18.874 8.955 ( -6.075 6.075 0.000) 8.592 9.004 ( -5.305 5.305 0.000) 7.502 9.266 ( -0.969 0.969 0.000) 1.370 ======================= Grid point 62 (42/104) ======================= q-point: ( 0.29 0.29 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 6.61e-05 Number of triplets: 244 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.775 ( -0.000 0.000 6.958) 6.958 1.775 ( -0.000 0.000 6.958) 6.958 3.542 ( -0.000 0.000 27.166) 27.166 8.720 ( 0.000 -0.000 -5.573) 5.573 8.720 ( 0.000 -0.000 -5.573) 5.573 9.977 ( -0.000 0.000 2.231) 2.231 ======================= Grid point 63 (43/104) ======================= q-point: ( 0.36 0.29 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 6.61e-05 Number of triplets: 735 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.830 ( 0.545 -0.545 3.933) 4.008 1.943 ( -8.396 8.396 4.120) 12.568 3.818 ( 1.063 -1.063 22.062) 22.113 8.677 ( -0.794 0.794 -3.786) 3.949 8.695 ( -2.297 2.297 -4.113) 5.241 9.929 ( 6.103 -6.103 1.984) 8.857 ======================= Grid point 64 (44/104) ======================= q-point: ( 0.43 0.29 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 6.61e-05 Number of triplets: 744 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.853 ( 0.550 -0.550 2.856) 2.960 2.217 ( -10.607 10.607 3.351) 15.371 4.002 ( 1.778 -1.778 15.553) 15.755 8.663 ( -1.226 1.226 -2.936) 3.410 8.712 ( -2.995 2.995 -4.409) 6.114 9.757 ( 9.792 -9.792 1.298) 13.909 ======================= Grid point 65 (45/104) ======================= q-point: ( 0.50 0.29 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 6.61e-05 Number of triplets: 735 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.878 ( 0.401 -0.401 3.359) 3.407 2.476 ( -7.118 7.118 4.852) 11.175 4.100 ( 1.577 -1.577 8.279) 8.574 8.661 ( -1.490 1.490 -2.943) 3.620 8.714 ( -2.245 2.245 -6.201) 6.967 9.537 ( 9.442 -9.442 0.640) 13.369 ======================= Grid point 66 (46/104) ======================= q-point: ( 0.57 0.29 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 6.61e-05 Number of triplets: 744 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.907 ( 0.834 -0.834 3.729) 3.912 2.648 ( -1.682 1.682 7.264) 7.643 4.118 ( 1.772 -1.772 1.229) 2.791 8.666 ( -2.012 2.012 -2.909) 4.069 8.673 ( -1.346 1.346 -7.288) 7.533 9.362 ( 5.774 -5.774 0.279) 8.170 ======================= Grid point 67 (47/104) ======================= q-point: (-0.36 0.29 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 6.61e-05 Number of triplets: 735 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.913 ( 2.117 -2.117 2.604) 3.968 2.724 ( 2.439 -2.439 7.182) 7.968 4.045 ( 3.544 -3.544 -2.947) 5.814 8.635 ( -2.173 2.173 -5.054) 5.914 8.694 ( -3.064 3.064 -1.921) 4.740 9.277 ( 1.973 -1.973 -0.055) 2.791 ======================= Grid point 68 (48/104) ======================= q-point: (-0.29 0.29 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 6.61e-05 Number of triplets: 428 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.860 ( 3.871 -3.871 0.000) 5.475 2.685 ( 5.140 -5.140 0.000) 7.269 3.906 ( 6.261 -6.261 0.000) 8.854 8.680 ( -4.439 4.439 0.000) 6.277 8.769 ( -4.361 4.361 0.000) 6.167 9.256 ( 0.099 -0.099 0.000) 0.140 ======================= Grid point 77 (49/104) ======================= q-point: ( 0.36 0.36 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 6.61e-05 Number of triplets: 240 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.861 ( -0.000 0.000 0.962) 0.962 1.861 ( -0.000 0.000 0.962) 0.962 4.075 ( -0.000 0.000 18.736) 18.736 8.637 ( 0.000 -0.000 -1.826) 1.826 8.637 ( 0.000 -0.000 -1.826) 1.826 10.026 ( -0.000 0.000 1.949) 1.949 ======================= Grid point 78 (50/104) ======================= q-point: ( 0.43 0.36 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 6.61e-05 Number of triplets: 735 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.867 ( -0.417 0.417 -0.099) 0.598 1.978 ( -9.331 9.331 -0.403) 13.201 4.236 ( 2.464 -2.464 13.865) 14.297 8.626 ( -0.233 0.233 -0.909) 0.967 8.635 ( -0.990 0.990 -1.311) 1.918 9.970 ( 6.432 -6.432 1.470) 9.214 ======================= Grid point 79 (51/104) ======================= q-point: ( 0.50 0.36 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 6.61e-05 Number of triplets: 742 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.888 ( -1.197 1.197 0.520) 1.771 2.244 ( -13.011 13.011 -0.225) 18.402 4.286 ( 4.383 -4.383 8.602) 10.602 8.621 ( -0.201 0.201 -0.924) 0.967 8.635 ( -0.555 0.555 -2.231) 2.365 9.782 ( 10.234 -10.234 0.813) 14.495 ======================= Grid point 80 (52/104) ======================= q-point: ( 0.57 0.36 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 6.61e-05 Number of triplets: 735 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.928 ( -1.205 1.205 1.048) 2.000 2.534 ( -10.866 10.866 0.831) 15.390 4.240 ( 5.291 -5.291 3.301) 8.178 8.608 ( 0.317 -0.317 -2.540) 2.580 8.616 ( -0.490 0.490 -0.937) 1.165 9.549 ( 9.698 -9.698 0.318) 13.719 ======================= Grid point 81 (53/104) ======================= q-point: (-0.36 0.36 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 6.61e-05 Number of triplets: 427 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.952 ( 0.061 -0.061 0.000) 0.087 2.731 ( -4.905 4.905 0.000) 6.937 4.134 ( 4.956 -4.956 0.000) 7.009 8.583 ( -0.053 0.053 0.000) 0.075 8.631 ( -1.515 1.515 0.000) 2.143 9.367 ( 5.938 -5.938 0.000) 8.398 ======================= Grid point 92 (54/104) ======================= q-point: ( 0.43 0.43 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 6.61e-05 Number of triplets: 244 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.850 ( 0.000 -0.000 -1.219) 1.219 1.850 ( 0.000 -0.000 -1.219) 1.219 4.404 ( -0.000 0.000 9.528) 9.528 8.620 ( -0.000 0.000 0.034) 0.034 8.620 ( -0.000 0.000 0.034) 0.034 10.063 ( -0.000 0.000 1.153) 1.153 ======================= Grid point 93 (55/104) ======================= q-point: ( 0.50 0.43 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 6.61e-05 Number of triplets: 735 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.853 ( -1.304 1.304 -0.596) 1.938 1.957 ( -9.715 9.715 -0.796) 13.762 4.453 ( 2.840 -2.840 4.735) 6.209 8.619 ( 0.246 -0.246 0.019) 0.349 8.621 ( 0.129 -0.129 -0.174) 0.253 9.994 ( 6.617 -6.617 0.554) 9.374 ======================= Grid point 94 (56/104) ======================= q-point: (-0.43 -0.57 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 6.61e-05 Number of triplets: 428 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.892 ( -2.027 2.027 0.000) 2.867 2.237 ( -13.722 13.722 0.000) 19.405 4.387 ( 5.013 -5.013 0.000) 7.090 8.609 ( 0.615 -0.615 0.000) 0.870 8.611 ( 0.278 -0.278 0.000) 0.393 9.792 ( 10.366 -10.366 0.000) 14.660 ======================= Grid point 110 (57/104) ======================= q-point: (-0.50 -0.50 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 6.61e-05 Number of triplets: 144 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.832 ( 0.000 0.000 0.000) 0.000 1.832 ( 0.000 0.000 0.000) 0.000 4.514 ( -0.000 0.000 0.000) 0.000 8.623 ( -0.000 0.000 0.000) 0.000 8.623 ( -0.000 0.000 0.000) 0.000 10.077 ( -0.000 0.000 0.000) 0.000 ======================= Grid point 236 (58/104) ======================= q-point: ( 0.21 0.14 0.07) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 6.61e-05 Number of triplets: 735 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.099 ( -0.000 0.722 19.870) 19.883 1.331 ( -0.000 15.732 18.377) 24.191 2.191 ( -0.000 16.888 32.151) 36.317 9.111 ( 0.000 0.049 -6.987) 6.987 9.173 ( 0.000 4.323 -10.185) 11.065 9.737 ( 0.000 -11.278 1.693) 11.405 ======================= Grid point 237 (59/104) ======================= q-point: ( 0.29 0.14 0.07) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 6.61e-05 Number of triplets: 1372 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.332 ( -1.234 0.626 16.264) 16.323 1.653 ( 9.102 13.881 16.198) 23.193 2.796 ( -12.691 16.322 24.650) 32.173 9.039 ( 0.299 1.785 -7.741) 7.950 9.118 ( -1.987 3.558 -8.207) 9.163 9.595 ( 2.276 -13.009 1.512) 13.293 ======================= Grid point 238 (60/104) ======================= q-point: ( 0.36 0.14 0.07) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 6.61e-05 Number of triplets: 1372 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.499 ( 1.746 0.086 12.233) 12.357 1.823 ( 14.129 8.071 15.160) 22.240 3.393 ( -16.645 14.762 16.504) 27.701 8.971 ( -1.625 1.799 -8.294) 8.641 9.108 ( -1.773 2.085 -3.986) 4.836 9.447 ( 0.317 -10.099 -0.065) 10.105 ======================= Grid point 239 (61/104) ======================= q-point: ( 0.43 0.14 0.07) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 6.61e-05 Number of triplets: 1372 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.580 ( 5.359 0.084 9.115) 10.574 1.880 ( 15.954 2.656 14.831) 21.944 3.878 ( -14.781 11.111 8.971) 20.553 8.935 ( -4.139 1.411 -6.935) 8.199 9.094 ( -0.553 -1.758 -1.246) 2.225 9.373 ( -4.217 -3.203 -3.170) 6.172 ======================= Grid point 240 (62/104) ======================= q-point: ( 0.50 0.14 0.07) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 6.61e-05 Number of triplets: 1372 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.602 ( 7.462 0.188 7.922) 10.884 1.878 ( 16.187 0.014 15.058) 22.108 4.186 ( -10.031 5.871 2.102) 11.812 8.932 ( -5.277 1.084 -5.861) 7.960 9.063 ( -0.920 -2.597 -0.606) 2.821 9.376 ( -7.008 0.243 -5.912) 9.171 ======================= Grid point 241 (63/104) ======================= q-point: (-0.43 0.14 0.07) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 6.61e-05 Number of triplets: 693 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.605 ( 7.918 0.000 7.918) 11.198 1.869 ( 15.657 -0.000 15.657) 22.142 4.290 ( -4.205 0.000 -4.205) 5.947 8.937 ( -5.487 0.000 -5.487) 7.759 9.049 ( -1.043 0.000 -1.043) 1.475 9.386 ( -7.407 0.000 -7.407) 10.475 ======================= Grid point 252 (64/104) ======================= q-point: ( 0.29 0.21 0.07) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 6.61e-05 Number of triplets: 742 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.524 ( -0.000 -0.366 16.045) 16.049 1.698 ( -0.000 13.096 12.809) 18.319 2.912 ( -0.000 7.271 29.555) 30.436 8.913 ( 0.000 1.590 -9.679) 9.809 8.956 ( 0.000 5.039 -7.707) 9.208 9.785 ( 0.000 -11.499 2.178) 11.703 ======================= Grid point 253 (65/104) ======================= q-point: ( 0.36 0.21 0.07) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 6.61e-05 Number of triplets: 1372 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.678 ( 3.294 0.659 12.766) 13.201 1.973 ( 1.349 10.700 11.146) 15.510 3.336 ( -6.638 7.518 21.716) 23.920 8.830 ( -1.932 1.017 -8.503) 8.779 8.960 ( -1.603 7.073 -6.257) 9.579 9.635 ( 2.984 -14.274 1.652) 14.676 ======================= Grid point 254 (66/104) ======================= q-point: ( 0.43 0.21 0.07) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 6.61e-05 Number of triplets: 1372 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.758 ( 7.178 1.788 9.457) 12.007 2.157 ( 5.220 3.307 13.011) 14.404 3.726 ( -10.143 8.076 12.454) 17.978 8.789 ( -4.389 0.610 -6.661) 8.001 8.994 ( -1.815 7.047 -6.011) 9.438 9.450 ( 2.169 -13.283 0.144) 13.459 ======================= Grid point 255 (67/104) ======================= q-point: ( 0.50 0.21 0.07) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 6.61e-05 Number of triplets: 1372 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.787 ( 9.108 2.278 8.311) 12.539 2.237 ( 9.021 -2.595 15.055) 17.742 4.024 ( -9.422 6.417 4.069) 12.104 8.786 ( -5.644 0.686 -5.660) 8.023 9.011 ( -0.929 5.148 -6.471) 8.321 9.304 ( -1.881 -8.886 -2.027) 9.307 ======================= Grid point 256 (68/104) ======================= q-point: ( 0.57 0.21 0.07) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 6.61e-05 Number of triplets: 1372 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.799 ( 9.768 2.056 8.394) 13.042 2.256 ( 10.795 -5.100 16.555) 20.410 4.171 ( -5.525 2.401 -2.906) 6.688 8.795 ( -5.855 0.555 -5.784) 8.249 8.989 ( 0.334 4.474 -6.682) 8.048 9.243 ( -5.947 -4.334 -3.721) 8.246 ======================= Grid point 257 (69/104) ======================= q-point: (-0.36 0.21 0.07) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 6.61e-05 Number of triplets: 1372 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.799 ( 10.175 1.298 7.895) 12.944 2.266 ( 10.465 -5.672 17.341) 21.033 4.135 ( 0.079 -2.659 -8.577) 8.980 8.795 ( -6.127 -0.166 -6.482) 8.921 8.978 ( 0.644 7.308 -5.091) 8.930 9.237 ( -6.886 -2.502 -3.968) 8.332 ======================= Grid point 258 (70/104) ======================= q-point: (-0.29 0.21 0.07) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 6.61e-05 Number of triplets: 1372 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.768 ( 11.162 0.552 5.827) 12.604 2.276 ( 9.212 -7.289 16.319) 20.107 3.915 ( 6.708 -7.345 -12.023) 15.604 8.798 ( -7.517 -0.194 -5.499) 9.316 9.026 ( 0.343 8.183 -1.960) 8.422 9.248 ( -5.221 0.040 -3.372) 6.215 ======================= Grid point 259 (71/104) ======================= q-point: (-0.21 0.21 0.07) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 6.61e-05 Number of triplets: 1372 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.680 ( 13.021 -0.173 2.531) 13.266 2.234 ( 8.663 -11.150 11.177) 18.009 3.554 ( 14.017 -10.507 -10.240) 20.292 8.849 ( -9.986 -0.498 -2.413) 10.285 9.079 ( -1.639 0.742 -0.467) 1.859 9.308 ( -1.269 9.637 -1.378) 9.817 ======================= Grid point 260 (72/104) ======================= q-point: (-0.14 0.21 0.07) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 6.61e-05 Number of triplets: 735 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.523 ( 14.975 -0.991 0.000) 15.007 2.041 ( 10.753 -14.872 -0.000) 18.352 3.150 ( 20.688 -12.685 0.000) 24.267 8.951 ( -11.024 -1.456 -0.000) 11.119 9.081 ( -4.069 -4.103 -0.000) 5.778 9.453 ( 1.221 15.136 0.000) 15.185 ======================= Grid point 267 (73/104) ======================= q-point: ( 0.36 0.29 0.07) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 6.61e-05 Number of triplets: 735 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.820 ( -0.000 3.013 9.280) 9.757 1.914 ( -0.000 10.917 5.912) 12.415 3.540 ( -0.000 0.403 24.379) 24.383 8.725 ( 0.000 0.321 -6.046) 6.054 8.798 ( -0.000 6.271 -5.865) 8.586 9.834 ( 0.000 -11.839 1.958) 12.000 ======================= Grid point 268 (74/104) ======================= q-point: ( 0.43 0.29 0.07) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 6.61e-05 Number of triplets: 1372 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.900 ( 7.992 5.225 6.279) 11.428 2.166 ( -7.800 9.720 5.626) 13.674 3.793 ( -1.563 -0.193 17.609) 17.679 8.682 ( -2.316 0.012 -4.199) 4.795 8.817 ( -0.792 7.329 -5.951) 9.474 9.668 ( 3.385 -15.464 1.250) 15.879 ======================= Grid point 269 (75/104) ======================= q-point: ( 0.50 0.29 0.07) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 6.61e-05 Number of triplets: 1372 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.929 ( 9.211 5.868 5.391) 12.179 2.400 ( -4.130 4.537 7.724) 9.865 3.980 ( -2.989 0.515 9.562) 10.031 8.674 ( -3.394 0.107 -3.308) 4.740 8.833 ( -0.826 6.822 -7.497) 10.170 9.456 ( 2.932 -15.243 0.418) 15.528 ======================= Grid point 270 (76/104) ======================= q-point: ( 0.57 0.29 0.07) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 6.61e-05 Number of triplets: 1372 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.952 ( 9.548 5.666 5.733) 12.495 2.539 ( 1.172 -1.334 10.416) 10.567 4.087 ( -2.729 0.357 1.732) 3.252 8.678 ( -3.496 0.273 -3.628) 5.045 8.818 ( 0.035 6.582 -8.838) 11.019 9.286 ( -0.738 -11.563 0.039) 11.587 ======================= Grid point 271 (77/104) ======================= q-point: (-0.36 0.29 0.07) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 6.61e-05 Number of triplets: 1372 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.963 ( 10.194 4.591 5.291) 12.369 2.596 ( 3.922 -5.345 11.722) 13.467 4.080 ( 0.260 -1.821 -4.165) 4.553 8.670 ( -3.321 0.110 -4.869) 5.895 8.809 ( 0.285 8.835 -6.568) 11.013 9.207 ( -4.407 -7.365 -0.304) 8.588 ======================= Grid point 272 (78/104) ======================= q-point: (-0.29 0.29 0.07) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 6.61e-05 Number of triplets: 1372 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.934 ( 11.305 2.983 3.215) 12.126 2.597 ( 3.943 -8.052 9.069) 12.752 3.947 ( 5.272 -4.867 -5.779) 9.213 8.666 ( -4.661 0.740 -3.580) 5.923 8.874 ( 0.218 11.870 -2.687) 12.172 9.194 ( -5.766 -4.861 -0.563) 7.563 ======================= Grid point 273 (79/104) ======================= q-point: (-0.21 0.29 0.07) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 6.61e-05 Number of triplets: 735 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.840 ( 12.541 1.285 0.000) 12.607 2.502 ( 4.354 -10.550 -0.000) 11.413 3.741 ( 10.532 -7.471 0.000) 12.913 8.725 ( -7.827 0.602 -0.000) 7.850 8.998 ( 0.420 11.361 0.000) 11.368 9.213 ( -4.745 -1.071 -0.000) 4.864 ======================= Grid point 282 (80/104) ======================= q-point: ( 0.43 0.36 0.07) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 6.61e-05 Number of triplets: 742 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.953 ( -0.000 7.106 2.397) 7.500 1.990 ( -0.000 10.062 1.273) 10.143 4.028 ( -0.000 -3.619 17.495) 17.865 8.636 ( 0.000 -0.075 -1.860) 1.861 8.688 ( -0.000 4.302 -3.611) 5.617 9.875 ( 0.000 -12.540 1.604) 12.642 ======================= Grid point 283 (81/104) ======================= q-point: ( 0.50 0.36 0.07) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 6.61e-05 Number of triplets: 1372 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.985 ( 8.411 8.789 1.723) 12.287 2.243 ( -11.598 11.988 1.402) 16.739 4.140 ( 1.206 -5.155 11.964) 13.083 8.627 ( -0.883 -0.037 -0.970) 1.312 8.692 ( -0.267 3.916 -4.584) 6.035 9.694 ( 3.637 -16.419 0.965) 16.844 ======================= Grid point 284 (82/104) ======================= q-point: ( 0.57 0.36 0.07) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 6.61e-05 Number of triplets: 1372 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.017 ( 8.247 8.893 2.395) 12.362 2.516 ( -9.126 9.054 2.635) 13.123 4.163 ( 1.843 -5.387 5.905) 8.203 8.626 ( -0.716 0.212 -1.251) 1.457 8.676 ( 0.250 3.424 -5.328) 6.339 9.467 ( 3.153 -15.919 0.494) 16.235 ======================= Grid point 285 (83/104) ======================= q-point: (-0.36 0.36 0.07) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 6.61e-05 Number of triplets: 1372 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.044 ( 8.807 7.788 2.078) 11.939 2.702 ( -4.245 2.727 3.512) 6.147 4.114 ( 2.486 -4.905 0.663) 5.539 8.610 ( 0.350 0.396 -2.274) 2.335 8.669 ( -0.236 4.985 -3.004) 5.825 9.291 ( -0.426 -11.929 0.209) 11.938 ======================= Grid point 287 (84/104) ======================= q-point: (-0.29 0.36 0.07) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 6.61e-05 Number of triplets: 735 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.027 ( 10.096 5.617 0.000) 11.553 2.743 ( 0.029 -4.034 -0.000) 4.034 4.022 ( 3.794 -4.382 -0.000) 5.796 8.602 ( -0.944 1.007 0.000) 1.380 8.733 ( -0.518 8.539 0.000) 8.554 9.206 ( -3.969 -7.731 -0.000) 8.690 ======================= Grid point 298 (85/104) ======================= q-point: ( 0.50 0.43 0.07) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 6.61e-05 Number of triplets: 735 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.964 ( -0.000 9.241 -0.420) 9.251 1.994 ( -0.000 11.246 -0.722) 11.269 4.340 ( -0.000 -5.250 9.212) 10.603 8.618 ( 0.000 -0.120 -0.475) 0.490 8.631 ( 0.000 1.020 -1.036) 1.454 9.906 ( 0.000 -13.074 0.963) 13.110 ======================= Grid point 299 (86/104) ======================= q-point: ( 0.57 0.43 0.07) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 6.61e-05 Number of triplets: 1372 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.005 ( 7.468 10.779 0.278) 13.116 2.252 ( -12.284 14.225 -0.155) 18.795 4.332 ( 2.196 -7.168 4.320) 8.652 8.605 ( -0.136 -0.100 -1.354) 1.365 8.630 ( 0.704 0.661 -0.407) 1.048 9.711 ( 3.743 -16.843 0.399) 17.258 ======================= Grid point 300 (87/104) ======================= q-point: (-0.36 -0.57 0.07) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 6.61e-05 Number of triplets: 735 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.044 ( 7.609 10.072 0.000) 12.623 2.543 ( -10.520 11.226 0.000) 15.385 4.235 ( 3.368 -7.455 -0.000) 8.181 8.598 ( 0.497 0.881 0.000) 1.012 8.624 ( 0.819 0.978 0.000) 1.276 9.474 ( 3.195 -16.053 -0.000) 16.367 ======================= Grid point 315 (88/104) ======================= q-point: (-0.43 -0.50 0.07) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 6.61e-05 Number of triplets: 399 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.959 ( -0.000 10.231 0.000) 10.231 1.978 ( -0.000 11.693 0.000) 11.693 4.447 ( 0.000 -5.584 0.000) 5.584 8.606 ( 0.000 -1.129 0.000) 1.129 8.629 ( -0.000 0.444 0.000) 0.444 9.917 ( 0.000 -13.249 0.000) 13.249 ======================= Grid point 476 (89/104) ======================= q-point: ( 0.43 0.29 0.14) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 6.61e-05 Number of triplets: 744 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.865 ( -0.000 0.178 13.622) 13.623 2.214 ( -0.000 13.667 4.400) 14.358 3.593 ( -0.000 4.595 17.326) 17.925 8.731 ( 0.000 0.078 -7.023) 7.024 8.974 ( -0.000 7.785 -5.566) 9.570 9.476 ( 0.000 -17.436 0.699) 17.450 ======================= Grid point 477 (90/104) ======================= q-point: ( 0.50 0.29 0.14) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 6.61e-05 Number of triplets: 1372 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.982 ( 5.747 0.419 12.013) 13.324 2.384 ( 3.249 9.549 4.757) 11.152 3.837 ( -5.178 3.917 10.438) 12.293 8.678 ( -2.785 -0.337 -4.579) 5.370 8.995 ( -0.394 6.597 -6.009) 8.932 9.275 ( -0.624 -16.376 -1.033) 16.421 ======================= Grid point 478 (91/104) ======================= q-point: ( 0.57 0.29 0.14) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 6.61e-05 Number of triplets: 1376 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.032 ( 8.905 0.800 10.630) 13.890 2.471 ( 7.153 3.791 7.698) 11.171 4.025 ( -6.111 2.745 3.079) 7.372 8.673 ( -4.212 -0.131 -3.332) 5.372 8.993 ( -0.078 3.886 -5.284) 6.560 9.116 ( -4.193 -10.280 -3.426) 11.619 ======================= Grid point 479 (92/104) ======================= q-point: (-0.36 0.29 0.14) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 6.61e-05 Number of triplets: 693 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.047 ( 10.044 0.000 10.044) 14.204 2.494 ( 8.898 0.000 8.898) 12.584 4.096 ( -2.860 0.000 -2.860) 4.045 8.681 ( -3.775 0.000 -3.775) 5.338 8.978 ( -1.909 0.000 -1.909) 2.699 9.064 ( -5.792 -0.000 -5.792) 8.191 ======================= Grid point 492 (93/104) ======================= q-point: ( 0.50 0.36 0.14) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 6.61e-05 Number of triplets: 735 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.120 ( -0.000 5.423 7.936) 9.612 2.269 ( -0.000 13.108 1.106) 13.155 3.946 ( -0.000 -2.435 13.048) 13.274 8.632 ( 0.000 -0.313 -1.836) 1.862 8.825 ( -0.000 7.204 -6.968) 10.022 9.490 ( 0.000 -19.329 0.599) 19.338 ======================= Grid point 493 (94/104) ======================= q-point: ( 0.57 0.36 0.14) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 6.61e-05 Number of triplets: 1372 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.198 ( 9.990 7.120 6.293) 13.787 2.478 ( -5.600 8.203 3.625) 10.573 4.040 ( -1.064 -2.604 7.064) 7.603 8.624 ( -1.153 -0.170 -0.577) 1.300 8.820 ( 0.042 7.171 -8.112) 10.827 9.268 ( -0.528 -18.927 0.223) 18.936 ======================= Grid point 494 (95/104) ======================= q-point: ( 0.64 0.36 0.14) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 6.61e-05 Number of triplets: 1372 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.225 ( 11.251 6.798 5.637) 14.303 2.627 ( -1.374 0.960 5.315) 5.573 4.071 ( -0.627 -2.074 1.183) 2.469 8.629 ( -0.649 0.096 -0.842) 1.067 8.816 ( 0.281 9.017 -7.283) 11.595 9.099 ( -4.162 -14.774 0.276) 15.351 ======================= Grid point 495 (96/104) ======================= q-point: (-0.29 0.36 0.14) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 6.61e-05 Number of triplets: 1372 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.217 ( 12.101 5.181 4.000) 13.758 2.652 ( 0.966 -6.211 3.961) 7.430 4.033 ( 2.374 -1.849 -1.838) 3.526 8.619 ( 0.005 0.321 -1.491) 1.526 8.880 ( 0.098 13.268 -3.288) 13.670 9.027 ( -7.654 -10.316 -0.001) 12.845 ======================= Grid point 496 (97/104) ======================= q-point: (-0.21 0.36 0.14) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 6.61e-05 Number of triplets: 742 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.146 ( 12.959 3.111 0.000) 13.327 2.559 ( 1.140 -11.092 -0.000) 11.151 3.943 ( 6.876 -2.073 0.000) 7.181 8.621 ( -1.578 0.632 -0.000) 1.700 8.988 ( -3.400 -0.757 -0.000) 3.483 9.069 ( -4.955 9.748 0.000) 10.935 ======================= Grid point 507 (98/104) ======================= q-point: ( 0.57 0.43 0.14) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 6.61e-05 Number of triplets: 744 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.228 ( 0.000 11.895 2.060) 12.072 2.294 ( -0.000 13.161 0.969) 13.196 4.187 ( -0.000 -7.040 7.422) 10.230 8.619 ( 0.000 0.224 -0.033) 0.226 8.679 ( -0.000 3.556 -4.747) 5.931 9.504 ( 0.000 -20.165 0.532) 20.173 ======================= Grid point 508 (99/104) ======================= q-point: ( 0.64 0.43 0.14) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 6.61e-05 Number of triplets: 1372 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.286 ( 11.054 11.702 1.714) 16.189 2.542 ( -9.041 9.299 1.507) 13.057 4.156 ( 0.989 -6.913 2.696) 7.486 8.627 ( 0.558 1.064 0.374) 1.258 8.670 ( 0.218 4.419 -3.855) 5.868 9.275 ( -0.557 -19.224 0.245) 19.233 ======================= Grid point 509 (100/104) ======================= q-point: (-0.29 0.43 0.14) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 6.61e-05 Number of triplets: 744 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.290 ( 11.678 9.418 0.000) 15.002 2.693 ( -4.332 0.678 -0.000) 4.384 4.085 ( 1.682 -4.448 -0.000) 4.755 8.621 ( 1.818 0.404 0.000) 1.863 8.724 ( -0.436 8.996 0.000) 9.007 9.104 ( -4.066 -14.791 -0.000) 15.340 ======================= Grid point 522 (101/104) ======================= q-point: (-0.36 -0.50 0.14) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 6.61e-05 Number of triplets: 399 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.251 ( -0.000 13.563 0.000) 13.563 2.302 ( -0.000 14.468 0.000) 14.468 4.276 ( 0.000 -8.526 0.000) 8.526 8.601 ( -0.000 1.541 0.000) 1.541 8.641 ( -0.000 0.544 0.000) 0.544 9.511 ( 0.000 -20.361 0.000) 20.361 ======================= Grid point 713 (102/104) ======================= q-point: ( 0.64 0.43 0.21) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 6.61e-05 Number of triplets: 735 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.400 ( -0.000 1.218 8.335) 8.424 2.572 ( 0.000 10.043 0.077) 10.043 4.063 ( -0.000 -2.705 3.501) 4.425 8.624 ( -0.000 0.100 1.215) 1.219 8.819 ( 0.000 8.843 -7.535) 11.618 9.046 ( 0.000 -17.741 0.324) 17.744 ======================= Grid point 714 (103/104) ======================= q-point: (-0.29 0.43 0.21) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 6.61e-05 Number of triplets: 693 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.447 ( 6.545 0.000 6.545) 9.256 2.646 ( -1.203 0.000 -1.203) 1.701 4.066 ( 0.601 -0.000 0.601) 0.849 8.637 ( 0.915 0.000 0.915) 1.295 8.848 ( -2.825 0.000 -2.825) 3.995 8.915 ( -1.022 -0.000 -1.022) 1.445 ======================= Grid point 729 (104/104) ======================= q-point: (-0.29 -0.50 0.21) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 6.61e-05 Number of triplets: 399 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.509 ( -0.000 6.876 0.000) 6.876 2.564 ( -0.000 6.569 0.000) 6.569 4.104 ( 0.000 -4.842 0.000) 4.842 8.651 ( -0.000 0.239 0.000) 0.239 8.715 ( -0.000 8.827 0.000) 8.827 9.051 ( 0.000 -17.593 0.000) 17.593 =================== 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 3/16464 10.0 2568.871 2568.871 2568.871 0.000 -0.000 -0.000 3/16464 20.0 1025.813 1025.813 1025.813 0.000 -0.000 -0.000 3/16464 30.0 708.441 708.441 708.441 0.000 -0.000 -0.000 3/16464 40.0 530.278 530.278 530.278 0.000 -0.000 -0.000 3/16464 50.0 417.373 417.373 417.373 0.000 -0.000 -0.000 3/16464 60.0 338.956 338.956 338.956 0.000 -0.000 -0.000 3/16464 70.0 282.359 282.359 282.359 0.000 -0.000 -0.000 3/16464 80.0 241.550 241.550 241.550 0.000 -0.000 -0.000 3/16464 90.0 212.170 212.170 212.170 0.000 -0.000 -0.000 3/16464 100.0 190.742 190.742 190.742 0.000 -0.000 -0.000 3/16464 110.0 174.711 174.711 174.711 0.000 -0.000 -0.000 3/16464 120.0 162.331 162.331 162.331 0.000 -0.000 -0.000 3/16464 130.0 152.446 152.446 152.446 0.000 -0.000 -0.000 3/16464 140.0 144.305 144.305 144.305 0.000 -0.000 -0.000 3/16464 150.0 137.414 137.414 137.414 0.000 -0.000 -0.000 3/16464 160.0 131.443 131.443 131.443 0.000 -0.000 -0.000 3/16464 170.0 126.173 126.173 126.173 0.000 -0.000 -0.000 3/16464 180.0 121.450 121.450 121.450 0.000 -0.000 -0.000 3/16464 190.0 117.166 117.166 117.166 0.000 -0.000 -0.000 3/16464 200.0 113.243 113.243 113.243 0.000 -0.000 -0.000 3/16464 210.0 109.624 109.624 109.624 0.000 -0.000 -0.000 3/16464 220.0 106.265 106.265 106.265 0.000 -0.000 -0.000 3/16464 230.0 103.131 103.131 103.131 0.000 -0.000 -0.000 3/16464 240.0 100.196 100.196 100.196 0.000 -0.000 -0.000 3/16464 250.0 97.438 97.438 97.438 0.000 -0.000 -0.000 3/16464 260.0 94.839 94.839 94.839 0.000 -0.000 -0.000 3/16464 270.0 92.383 92.383 92.383 0.000 -0.000 -0.000 3/16464 280.0 90.059 90.059 90.059 0.000 -0.000 -0.000 3/16464 290.0 87.854 87.854 87.854 0.000 -0.000 -0.000 3/16464 300.0 85.759 85.759 85.759 0.000 -0.000 -0.000 3/16464 310.0 83.765 83.765 83.765 0.000 -0.000 -0.000 3/16464 320.0 81.865 81.865 81.865 0.000 -0.000 -0.000 3/16464 330.0 80.052 80.052 80.052 0.000 -0.000 -0.000 3/16464 340.0 78.320 78.320 78.320 0.000 -0.000 -0.000 3/16464 350.0 76.664 76.664 76.664 0.000 -0.000 -0.000 3/16464 360.0 75.079 75.079 75.079 0.000 -0.000 -0.000 3/16464 370.0 73.559 73.559 73.559 0.000 -0.000 -0.000 3/16464 380.0 72.102 72.102 72.102 0.000 -0.000 -0.000 3/16464 390.0 70.702 70.702 70.702 0.000 -0.000 -0.000 3/16464 400.0 69.358 69.358 69.358 0.000 -0.000 -0.000 3/16464 410.0 68.065 68.065 68.065 0.000 -0.000 -0.000 3/16464 420.0 66.820 66.820 66.820 0.000 -0.000 -0.000 3/16464 430.0 65.622 65.622 65.622 0.000 -0.000 -0.000 3/16464 440.0 64.467 64.467 64.467 0.000 -0.000 -0.000 3/16464 450.0 63.352 63.352 63.352 0.000 -0.000 -0.000 3/16464 460.0 62.277 62.277 62.277 0.000 -0.000 -0.000 3/16464 470.0 61.239 61.239 61.239 0.000 -0.000 -0.000 3/16464 480.0 60.235 60.235 60.235 0.000 -0.000 -0.000 3/16464 490.0 59.265 59.265 59.265 0.000 -0.000 -0.000 3/16464 500.0 58.327 58.327 58.327 0.000 -0.000 -0.000 3/16464 510.0 57.418 57.418 57.418 0.000 -0.000 -0.000 3/16464 520.0 56.538 56.538 56.538 0.000 -0.000 -0.000 3/16464 530.0 55.686 55.686 55.686 0.000 -0.000 -0.000 3/16464 540.0 54.859 54.859 54.859 0.000 -0.000 -0.000 3/16464 550.0 54.058 54.058 54.058 0.000 -0.000 -0.000 3/16464 560.0 53.280 53.280 53.280 0.000 -0.000 -0.000 3/16464 570.0 52.524 52.524 52.524 0.000 -0.000 -0.000 3/16464 580.0 51.791 51.791 51.791 0.000 -0.000 -0.000 3/16464 590.0 51.078 51.078 51.078 0.000 -0.000 -0.000 3/16464 600.0 50.385 50.385 50.385 0.000 -0.000 -0.000 3/16464 610.0 49.711 49.711 49.711 0.000 -0.000 -0.000 3/16464 620.0 49.055 49.055 49.055 0.000 -0.000 -0.000 3/16464 630.0 48.417 48.417 48.417 0.000 -0.000 -0.000 3/16464 640.0 47.796 47.796 47.796 0.000 -0.000 -0.000 3/16464 650.0 47.191 47.191 47.191 0.000 -0.000 -0.000 3/16464 660.0 46.601 46.601 46.601 0.000 -0.000 -0.000 3/16464 670.0 46.027 46.027 46.027 0.000 -0.000 -0.000 3/16464 680.0 45.466 45.466 45.466 0.000 -0.000 -0.000 3/16464 690.0 44.920 44.920 44.920 0.000 -0.000 -0.000 3/16464 700.0 44.387 44.387 44.387 0.000 -0.000 -0.000 3/16464 710.0 43.867 43.867 43.867 0.000 -0.000 -0.000 3/16464 720.0 43.359 43.359 43.359 0.000 -0.000 -0.000 3/16464 730.0 42.863 42.863 42.863 0.000 -0.000 -0.000 3/16464 740.0 42.379 42.379 42.379 0.000 -0.000 -0.000 3/16464 750.0 41.905 41.905 41.905 0.000 -0.000 -0.000 3/16464 760.0 41.443 41.443 41.443 0.000 -0.000 -0.000 3/16464 770.0 40.990 40.990 40.990 0.000 -0.000 -0.000 3/16464 780.0 40.548 40.548 40.548 0.000 -0.000 -0.000 3/16464 790.0 40.116 40.116 40.116 0.000 -0.000 -0.000 3/16464 800.0 39.693 39.693 39.693 0.000 -0.000 -0.000 3/16464 810.0 39.278 39.278 39.278 0.000 -0.000 -0.000 3/16464 820.0 38.873 38.873 38.873 0.000 -0.000 -0.000 3/16464 830.0 38.476 38.476 38.476 0.000 -0.000 -0.000 3/16464 840.0 38.088 38.088 38.088 0.000 -0.000 -0.000 3/16464 850.0 37.707 37.707 37.707 0.000 -0.000 -0.000 3/16464 860.0 37.334 37.334 37.334 0.000 -0.000 -0.000 3/16464 870.0 36.969 36.969 36.969 0.000 -0.000 -0.000 3/16464 880.0 36.610 36.610 36.610 0.000 -0.000 -0.000 3/16464 890.0 36.259 36.259 36.259 0.000 -0.000 -0.000 3/16464 900.0 35.915 35.915 35.915 0.000 -0.000 -0.000 3/16464 910.0 35.577 35.577 35.577 0.000 -0.000 -0.000 3/16464 920.0 35.246 35.246 35.246 0.000 -0.000 -0.000 3/16464 930.0 34.921 34.921 34.921 0.000 -0.000 -0.000 3/16464 940.0 34.602 34.602 34.602 0.000 -0.000 -0.000 3/16464 950.0 34.289 34.289 34.289 0.000 -0.000 -0.000 3/16464 960.0 33.982 33.982 33.982 0.000 -0.000 -0.000 3/16464 970.0 33.680 33.680 33.680 0.000 -0.000 -0.000 3/16464 980.0 33.384 33.384 33.384 0.000 -0.000 -0.000 3/16464 990.0 33.093 33.093 33.093 0.000 -0.000 -0.000 3/16464 1000.0 32.807 32.807 32.807 0.000 -0.000 -0.000 3/16464 Thermal conductivity related properties were written into "kappa-m141414.hdf5". Summary of calculation was written in "phono3py.yaml". -------------------------[time 2026-01-07 19:12:26]------------------------- _ ___ _ __ __| | / _ \ '_ \ / _` | | __/ | | | (_| | \___|_| |_|\__,_|