----------------------------- ------- calculate fc2 ------- ----------------------------- _ _ __ | |__ ___ _ __ ___ _ __ _ _ | '_ \| '_ \ / _ \| '_ \ / _ \ | '_ \| | | | | |_) | | | | (_) | | | | (_) || |_) | |_| | | .__/|_| |_|\___/|_| |_|\___(_) .__/ \__, | |_| |_| |___/ 2.47.1 -------------------------[time 2026-01-08 00:12:49]------------------------- Compiled with OpenMP support (max 32 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 2.969417260000000 2.969417260000000 b 2.969417260000000 0.000000000000000 2.969417260000000 c 2.969417260000000 2.969417260000000 0.000000000000000 Atomic positions (fractional): *1 Mg 0.00000000000000 0.00000000000000 0.00000000000000 24.305 *2 Se 0.75000000000000 0.75000000000000 0.75000000000000 78.960 -------------------------------- unit cell --------------------------------- Lattice vectors: a 5.938834520000000 0.000000000000000 0.000000000000000 b 0.000000000000000 5.938834520000000 0.000000000000000 c 0.000000000000000 0.000000000000000 5.938834520000000 Atomic positions (fractional): *1 Mg 0.00000000000000 0.00000000000000 0.00000000000000 24.305 > 1 2 Mg 0.00000000000000 0.50000000000000 0.50000000000000 24.305 > 1 3 Mg 0.50000000000000 0.00000000000000 0.50000000000000 24.305 > 1 4 Mg 0.50000000000000 0.50000000000000 0.00000000000000 24.305 > 1 *5 Se 0.25000000000000 0.25000000000000 0.75000000000000 78.960 > 2 6 Se 0.25000000000000 0.75000000000000 0.25000000000000 78.960 > 2 7 Se 0.75000000000000 0.25000000000000 0.25000000000000 78.960 > 2 8 Se 0.75000000000000 0.75000000000000 0.75000000000000 78.960 > 2 -------------------------------- super cell -------------------------------- Lattice vectors: a 11.877669040000001 0.000000000000000 0.000000000000000 b 0.000000000000000 11.877669040000001 0.000000000000000 c 0.000000000000000 0.000000000000000 11.877669040000001 Atomic positions (fractional): *1 Mg 0.00000000000000 0.00000000000000 0.00000000000000 24.305 > 1 2 Mg 0.50000000000000 0.00000000000000 0.00000000000000 24.305 > 1 3 Mg 0.00000000000000 0.50000000000000 0.00000000000000 24.305 > 1 4 Mg 0.50000000000000 0.50000000000000 0.00000000000000 24.305 > 1 5 Mg 0.00000000000000 0.00000000000000 0.50000000000000 24.305 > 1 6 Mg 0.50000000000000 0.00000000000000 0.50000000000000 24.305 > 1 7 Mg 0.00000000000000 0.50000000000000 0.50000000000000 24.305 > 1 8 Mg 0.50000000000000 0.50000000000000 0.50000000000000 24.305 > 1 9 Mg 0.00000000000000 0.25000000000000 0.25000000000000 24.305 > 1 10 Mg 0.50000000000000 0.25000000000000 0.25000000000000 24.305 > 1 11 Mg 0.00000000000000 0.75000000000000 0.25000000000000 24.305 > 1 12 Mg 0.50000000000000 0.75000000000000 0.25000000000000 24.305 > 1 13 Mg 0.00000000000000 0.25000000000000 0.75000000000000 24.305 > 1 14 Mg 0.50000000000000 0.25000000000000 0.75000000000000 24.305 > 1 15 Mg 0.00000000000000 0.75000000000000 0.75000000000000 24.305 > 1 16 Mg 0.50000000000000 0.75000000000000 0.75000000000000 24.305 > 1 17 Mg 0.25000000000000 0.00000000000000 0.25000000000000 24.305 > 1 18 Mg 0.75000000000000 0.00000000000000 0.25000000000000 24.305 > 1 19 Mg 0.25000000000000 0.50000000000000 0.25000000000000 24.305 > 1 20 Mg 0.75000000000000 0.50000000000000 0.25000000000000 24.305 > 1 21 Mg 0.25000000000000 0.00000000000000 0.75000000000000 24.305 > 1 22 Mg 0.75000000000000 0.00000000000000 0.75000000000000 24.305 > 1 23 Mg 0.25000000000000 0.50000000000000 0.75000000000000 24.305 > 1 24 Mg 0.75000000000000 0.50000000000000 0.75000000000000 24.305 > 1 25 Mg 0.25000000000000 0.25000000000000 0.00000000000000 24.305 > 1 26 Mg 0.75000000000000 0.25000000000000 0.00000000000000 24.305 > 1 27 Mg 0.25000000000000 0.75000000000000 0.00000000000000 24.305 > 1 28 Mg 0.75000000000000 0.75000000000000 0.00000000000000 24.305 > 1 29 Mg 0.25000000000000 0.25000000000000 0.50000000000000 24.305 > 1 30 Mg 0.75000000000000 0.25000000000000 0.50000000000000 24.305 > 1 31 Mg 0.25000000000000 0.75000000000000 0.50000000000000 24.305 > 1 32 Mg 0.75000000000000 0.75000000000000 0.50000000000000 24.305 > 1 *33 Se 0.12500000000000 0.12500000000000 0.37500000000000 78.960 > 2 34 Se 0.62500000000000 0.12500000000000 0.37500000000000 78.960 > 2 35 Se 0.12500000000000 0.62500000000000 0.37500000000000 78.960 > 2 36 Se 0.62500000000000 0.62500000000000 0.37500000000000 78.960 > 2 37 Se 0.12500000000000 0.12500000000000 0.87500000000000 78.960 > 2 38 Se 0.62500000000000 0.12500000000000 0.87500000000000 78.960 > 2 39 Se 0.12500000000000 0.62500000000000 0.87500000000000 78.960 > 2 40 Se 0.62500000000000 0.62500000000000 0.87500000000000 78.960 > 2 41 Se 0.12500000000000 0.37500000000000 0.12500000000000 78.960 > 2 42 Se 0.62500000000000 0.37500000000000 0.12500000000000 78.960 > 2 43 Se 0.12500000000000 0.87500000000000 0.12500000000000 78.960 > 2 44 Se 0.62500000000000 0.87500000000000 0.12500000000000 78.960 > 2 45 Se 0.12500000000000 0.37500000000000 0.62500000000000 78.960 > 2 46 Se 0.62500000000000 0.37500000000000 0.62500000000000 78.960 > 2 47 Se 0.12500000000000 0.87500000000000 0.62500000000000 78.960 > 2 48 Se 0.62500000000000 0.87500000000000 0.62500000000000 78.960 > 2 49 Se 0.37500000000000 0.12500000000000 0.12500000000000 78.960 > 2 50 Se 0.87500000000000 0.12500000000000 0.12500000000000 78.960 > 2 51 Se 0.37500000000000 0.62500000000000 0.12500000000000 78.960 > 2 52 Se 0.87500000000000 0.62500000000000 0.12500000000000 78.960 > 2 53 Se 0.37500000000000 0.12500000000000 0.62500000000000 78.960 > 2 54 Se 0.87500000000000 0.12500000000000 0.62500000000000 78.960 > 2 55 Se 0.37500000000000 0.62500000000000 0.62500000000000 78.960 > 2 56 Se 0.87500000000000 0.62500000000000 0.62500000000000 78.960 > 2 57 Se 0.37500000000000 0.37500000000000 0.37500000000000 78.960 > 2 58 Se 0.87500000000000 0.37500000000000 0.37500000000000 78.960 > 2 59 Se 0.37500000000000 0.87500000000000 0.37500000000000 78.960 > 2 60 Se 0.87500000000000 0.87500000000000 0.37500000000000 78.960 > 2 61 Se 0.37500000000000 0.37500000000000 0.87500000000000 78.960 > 2 62 Se 0.87500000000000 0.37500000000000 0.87500000000000 78.960 > 2 63 Se 0.37500000000000 0.87500000000000 0.87500000000000 78.960 > 2 64 Se 0.87500000000000 0.87500000000000 0.87500000000000 78.960 > 2 ---------------------------------------------------------------------------- NAC parameters were read from "phonopy_mlp_eval_fc2_dataset.yaml.xz". --------------------------- Dielectric constant ---------------------------- 4.7662535 0.0000000 0.0000000 0.0000000 4.7662535 0.0000000 0.0000000 0.0000000 4.7662535 -------------------------- Born effective charges -------------------------- 1 Mg 1.8898651 0.0000000 0.0000000 0.0000000 1.8898651 0.0000000 0.0000000 0.0000000 1.8898651 2 Se -1.8898651 0.0000000 0.0000000 0.0000000 -1.8898651 0.0000000 0.0000000 0.0000000 -1.8898651 ---------------------------------------------------------------------------- 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: 0.006 Solver: Calculate X.T @ X and X.T @ y (disp @ compr @ eigvecs).T @ (disp @ compr @ eigvecs): 0.008 --------------------------------- Symfc end -------------------------------- Max drift of force constants: 0.00000000 (xx) 0.00000000 (xx) Permutation basis: 192/192 Permutation basis: 852/852 Construct permutation basis matrix. Finding block diagonal structure in projector. Using scipy connected_components. Rank of projector: 42 Number of blocks in projector: 42 Finding block diagonal structure in projector. Using scipy connected_components. Number of blocks in projector (Sum rule): 2 --- Eigsh_solver_block: 1 / 2 --- Block_size: 26 Use standard eigh solver. --- Eigsh_solver_block: 2 / 2 --- Block_size: 16 Use standard eigh solver. Tree of FC basis block matrices: - (42, 40), data: False |-- (16, 16), data: True |-- (26, 24), data: True Max drift after symmetrization by symfc projector: -0.00000000 (yy) -0.00000000 (yy) Force constants are written into "force_constants.hdf5". ---------------------------------------------------------------------------- One of the following run modes may be specified for phonon calculations. - Mesh sampling (MESH, --mesh) - Q-points (QPOINTS, --qpoints) - Band structure (BAND, --band) - Animation (ANIME, --anime) - Modulation (MODULATION, --modulation) - Characters of Irreps (IRREPS, --irreps) - Create displacements (CREATE_DISPLACEMENTS, -d) ---------------------------------------------------------------------------- Summary of calculation was written in "phonopy.yaml". -------------------------[time 2026-01-08 00:12:52]------------------------- _ ___ _ __ __| | / _ \ '_ \ / _` | | __/ | | | (_| | \___|_| |_|\__,_| ---------------------------- ------ calculate fc3 ------- ---------------------------- _ _____ _ __ | |__ ___ _ __ ___|___ / _ __ _ _ | '_ \| '_ \ / _ \| '_ \ / _ \ |_ \| '_ \| | | | | |_) | | | | (_) | | | | (_) |__) | |_) | |_| | | .__/|_| |_|\___/|_| |_|\___/____/| .__/ \__, | |_| |_| |___/ 3.23.0 -------------------------[time 2026-01-08 00:12:52]------------------------- Compiled with OpenMP support (max 32 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 2.969417260000000 2.969417260000000 b 2.969417260000000 0.000000000000000 2.969417260000000 c 2.969417260000000 2.969417260000000 0.000000000000000 Atomic positions (fractional): 1 Mg 0.00000000000000 0.00000000000000 0.00000000000000 24.305 2 Se 0.75000000000000 0.75000000000000 0.75000000000000 78.960 -------------------------------- supercell --------------------------------- Lattice vectors: a 11.877669040000001 0.000000000000000 0.000000000000000 b 0.000000000000000 11.877669040000001 0.000000000000000 c 0.000000000000000 0.000000000000000 11.877669040000001 Atomic positions (fractional): 1 Mg 0.00000000000000 0.00000000000000 0.00000000000000 24.305 > 1 2 Mg 0.50000000000000 0.00000000000000 0.00000000000000 24.305 > 1 3 Mg 0.00000000000000 0.50000000000000 0.00000000000000 24.305 > 1 4 Mg 0.50000000000000 0.50000000000000 0.00000000000000 24.305 > 1 5 Mg 0.00000000000000 0.00000000000000 0.50000000000000 24.305 > 1 6 Mg 0.50000000000000 0.00000000000000 0.50000000000000 24.305 > 1 7 Mg 0.00000000000000 0.50000000000000 0.50000000000000 24.305 > 1 8 Mg 0.50000000000000 0.50000000000000 0.50000000000000 24.305 > 1 9 Mg 0.00000000000000 0.25000000000000 0.25000000000000 24.305 > 1 10 Mg 0.50000000000000 0.25000000000000 0.25000000000000 24.305 > 1 11 Mg 0.00000000000000 0.75000000000000 0.25000000000000 24.305 > 1 12 Mg 0.50000000000000 0.75000000000000 0.25000000000000 24.305 > 1 13 Mg 0.00000000000000 0.25000000000000 0.75000000000000 24.305 > 1 14 Mg 0.50000000000000 0.25000000000000 0.75000000000000 24.305 > 1 15 Mg 0.00000000000000 0.75000000000000 0.75000000000000 24.305 > 1 16 Mg 0.50000000000000 0.75000000000000 0.75000000000000 24.305 > 1 17 Mg 0.25000000000000 0.00000000000000 0.25000000000000 24.305 > 1 18 Mg 0.75000000000000 0.00000000000000 0.25000000000000 24.305 > 1 19 Mg 0.25000000000000 0.50000000000000 0.25000000000000 24.305 > 1 20 Mg 0.75000000000000 0.50000000000000 0.25000000000000 24.305 > 1 21 Mg 0.25000000000000 0.00000000000000 0.75000000000000 24.305 > 1 22 Mg 0.75000000000000 0.00000000000000 0.75000000000000 24.305 > 1 23 Mg 0.25000000000000 0.50000000000000 0.75000000000000 24.305 > 1 24 Mg 0.75000000000000 0.50000000000000 0.75000000000000 24.305 > 1 25 Mg 0.25000000000000 0.25000000000000 0.00000000000000 24.305 > 1 26 Mg 0.75000000000000 0.25000000000000 0.00000000000000 24.305 > 1 27 Mg 0.25000000000000 0.75000000000000 0.00000000000000 24.305 > 1 28 Mg 0.75000000000000 0.75000000000000 0.00000000000000 24.305 > 1 29 Mg 0.25000000000000 0.25000000000000 0.50000000000000 24.305 > 1 30 Mg 0.75000000000000 0.25000000000000 0.50000000000000 24.305 > 1 31 Mg 0.25000000000000 0.75000000000000 0.50000000000000 24.305 > 1 32 Mg 0.75000000000000 0.75000000000000 0.50000000000000 24.305 > 1 33 Se 0.12500000000000 0.12500000000000 0.37500000000000 78.960 > 33 34 Se 0.62500000000000 0.12500000000000 0.37500000000000 78.960 > 33 35 Se 0.12500000000000 0.62500000000000 0.37500000000000 78.960 > 33 36 Se 0.62500000000000 0.62500000000000 0.37500000000000 78.960 > 33 37 Se 0.12500000000000 0.12500000000000 0.87500000000000 78.960 > 33 38 Se 0.62500000000000 0.12500000000000 0.87500000000000 78.960 > 33 39 Se 0.12500000000000 0.62500000000000 0.87500000000000 78.960 > 33 40 Se 0.62500000000000 0.62500000000000 0.87500000000000 78.960 > 33 41 Se 0.12500000000000 0.37500000000000 0.12500000000000 78.960 > 33 42 Se 0.62500000000000 0.37500000000000 0.12500000000000 78.960 > 33 43 Se 0.12500000000000 0.87500000000000 0.12500000000000 78.960 > 33 44 Se 0.62500000000000 0.87500000000000 0.12500000000000 78.960 > 33 45 Se 0.12500000000000 0.37500000000000 0.62500000000000 78.960 > 33 46 Se 0.62500000000000 0.37500000000000 0.62500000000000 78.960 > 33 47 Se 0.12500000000000 0.87500000000000 0.62500000000000 78.960 > 33 48 Se 0.62500000000000 0.87500000000000 0.62500000000000 78.960 > 33 49 Se 0.37500000000000 0.12500000000000 0.12500000000000 78.960 > 33 50 Se 0.87500000000000 0.12500000000000 0.12500000000000 78.960 > 33 51 Se 0.37500000000000 0.62500000000000 0.12500000000000 78.960 > 33 52 Se 0.87500000000000 0.62500000000000 0.12500000000000 78.960 > 33 53 Se 0.37500000000000 0.12500000000000 0.62500000000000 78.960 > 33 54 Se 0.87500000000000 0.12500000000000 0.62500000000000 78.960 > 33 55 Se 0.37500000000000 0.62500000000000 0.62500000000000 78.960 > 33 56 Se 0.87500000000000 0.62500000000000 0.62500000000000 78.960 > 33 57 Se 0.37500000000000 0.37500000000000 0.37500000000000 78.960 > 33 58 Se 0.87500000000000 0.37500000000000 0.37500000000000 78.960 > 33 59 Se 0.37500000000000 0.87500000000000 0.37500000000000 78.960 > 33 60 Se 0.87500000000000 0.87500000000000 0.37500000000000 78.960 > 33 61 Se 0.37500000000000 0.37500000000000 0.87500000000000 78.960 > 33 62 Se 0.87500000000000 0.37500000000000 0.87500000000000 78.960 > 33 63 Se 0.37500000000000 0.87500000000000 0.87500000000000 78.960 > 33 64 Se 0.87500000000000 0.87500000000000 0.87500000000000 78.960 > 33 ---------------------------------------------------------------------------- NAC parameters were read from "phono3py_mlp_eval_fc3_disp.yaml.xz". --------------------------- Dielectric constant ---------------------------- 4.7662535 0.0000000 0.0000000 0.0000000 4.7662535 0.0000000 0.0000000 0.0000000 4.7662535 -------------------------- Born effective charges -------------------------- 1 Mg 1.8898651 0.0000000 0.0000000 0.0000000 1.8898651 0.0000000 0.0000000 0.0000000 1.8898651 2 Se -1.8898651 0.0000000 0.0000000 0.0000000 -1.8898651 0.0000000 0.0000000 0.0000000 -1.8898651 ---------------------------------------------------------------------------- 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 (yy) -0.00000000 (yy) fc2 was written into "fc2.hdf5". --------------------------- Calculation settings --------------------------- Non-analytical term correction (NAC): True NAC unit conversion factor: 14.39965 BZ integration: Tetrahedron-method Temperatures: 0.0 300.0 Cutoff frequency: 0.01 Frequency conversion factor to THz: 15.63330 ----------- None of ph-ph interaction calculation was performed. ----------- Summary of calculation was written in "phono3py.yaml". -------------------------[time 2026-01-08 00:12:53]------------------------- _ ___ _ __ __| | / _ \ '_ \ / _` | | __/ | | | (_| | \___|_| |_|\__,_| ---------------------------- ------ calculate LTC ------- ---------------------------- _ _____ _ __ | |__ ___ _ __ ___|___ / _ __ _ _ | '_ \| '_ \ / _ \| '_ \ / _ \ |_ \| '_ \| | | | | |_) | | | | (_) | | | | (_) |__) | |_) | |_| | | .__/|_| |_|\___/|_| |_|\___/____/| .__/ \__, | |_| |_| |___/ 3.23.0 -------------------------[time 2026-01-08 00:12:53]------------------------- Compiled with OpenMP support (max 32 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 2.969417260000000 2.969417260000000 b 2.969417260000000 0.000000000000000 2.969417260000000 c 2.969417260000000 2.969417260000000 0.000000000000000 Atomic positions (fractional): 1 Mg 0.00000000000000 0.00000000000000 0.00000000000000 24.305 2 Se 0.75000000000000 0.75000000000000 0.75000000000000 78.960 -------------------------------- supercell --------------------------------- Lattice vectors: a 11.877669040000001 0.000000000000000 0.000000000000000 b 0.000000000000000 11.877669040000001 0.000000000000000 c 0.000000000000000 0.000000000000000 11.877669040000001 Atomic positions (fractional): 1 Mg 0.00000000000000 0.00000000000000 0.00000000000000 24.305 > 1 2 Mg 0.50000000000000 0.00000000000000 0.00000000000000 24.305 > 1 3 Mg 0.00000000000000 0.50000000000000 0.00000000000000 24.305 > 1 4 Mg 0.50000000000000 0.50000000000000 0.00000000000000 24.305 > 1 5 Mg 0.00000000000000 0.00000000000000 0.50000000000000 24.305 > 1 6 Mg 0.50000000000000 0.00000000000000 0.50000000000000 24.305 > 1 7 Mg 0.00000000000000 0.50000000000000 0.50000000000000 24.305 > 1 8 Mg 0.50000000000000 0.50000000000000 0.50000000000000 24.305 > 1 9 Mg 0.00000000000000 0.25000000000000 0.25000000000000 24.305 > 1 10 Mg 0.50000000000000 0.25000000000000 0.25000000000000 24.305 > 1 11 Mg 0.00000000000000 0.75000000000000 0.25000000000000 24.305 > 1 12 Mg 0.50000000000000 0.75000000000000 0.25000000000000 24.305 > 1 13 Mg 0.00000000000000 0.25000000000000 0.75000000000000 24.305 > 1 14 Mg 0.50000000000000 0.25000000000000 0.75000000000000 24.305 > 1 15 Mg 0.00000000000000 0.75000000000000 0.75000000000000 24.305 > 1 16 Mg 0.50000000000000 0.75000000000000 0.75000000000000 24.305 > 1 17 Mg 0.25000000000000 0.00000000000000 0.25000000000000 24.305 > 1 18 Mg 0.75000000000000 0.00000000000000 0.25000000000000 24.305 > 1 19 Mg 0.25000000000000 0.50000000000000 0.25000000000000 24.305 > 1 20 Mg 0.75000000000000 0.50000000000000 0.25000000000000 24.305 > 1 21 Mg 0.25000000000000 0.00000000000000 0.75000000000000 24.305 > 1 22 Mg 0.75000000000000 0.00000000000000 0.75000000000000 24.305 > 1 23 Mg 0.25000000000000 0.50000000000000 0.75000000000000 24.305 > 1 24 Mg 0.75000000000000 0.50000000000000 0.75000000000000 24.305 > 1 25 Mg 0.25000000000000 0.25000000000000 0.00000000000000 24.305 > 1 26 Mg 0.75000000000000 0.25000000000000 0.00000000000000 24.305 > 1 27 Mg 0.25000000000000 0.75000000000000 0.00000000000000 24.305 > 1 28 Mg 0.75000000000000 0.75000000000000 0.00000000000000 24.305 > 1 29 Mg 0.25000000000000 0.25000000000000 0.50000000000000 24.305 > 1 30 Mg 0.75000000000000 0.25000000000000 0.50000000000000 24.305 > 1 31 Mg 0.25000000000000 0.75000000000000 0.50000000000000 24.305 > 1 32 Mg 0.75000000000000 0.75000000000000 0.50000000000000 24.305 > 1 33 Se 0.12500000000000 0.12500000000000 0.37500000000000 78.960 > 33 34 Se 0.62500000000000 0.12500000000000 0.37500000000000 78.960 > 33 35 Se 0.12500000000000 0.62500000000000 0.37500000000000 78.960 > 33 36 Se 0.62500000000000 0.62500000000000 0.37500000000000 78.960 > 33 37 Se 0.12500000000000 0.12500000000000 0.87500000000000 78.960 > 33 38 Se 0.62500000000000 0.12500000000000 0.87500000000000 78.960 > 33 39 Se 0.12500000000000 0.62500000000000 0.87500000000000 78.960 > 33 40 Se 0.62500000000000 0.62500000000000 0.87500000000000 78.960 > 33 41 Se 0.12500000000000 0.37500000000000 0.12500000000000 78.960 > 33 42 Se 0.62500000000000 0.37500000000000 0.12500000000000 78.960 > 33 43 Se 0.12500000000000 0.87500000000000 0.12500000000000 78.960 > 33 44 Se 0.62500000000000 0.87500000000000 0.12500000000000 78.960 > 33 45 Se 0.12500000000000 0.37500000000000 0.62500000000000 78.960 > 33 46 Se 0.62500000000000 0.37500000000000 0.62500000000000 78.960 > 33 47 Se 0.12500000000000 0.87500000000000 0.62500000000000 78.960 > 33 48 Se 0.62500000000000 0.87500000000000 0.62500000000000 78.960 > 33 49 Se 0.37500000000000 0.12500000000000 0.12500000000000 78.960 > 33 50 Se 0.87500000000000 0.12500000000000 0.12500000000000 78.960 > 33 51 Se 0.37500000000000 0.62500000000000 0.12500000000000 78.960 > 33 52 Se 0.87500000000000 0.62500000000000 0.12500000000000 78.960 > 33 53 Se 0.37500000000000 0.12500000000000 0.62500000000000 78.960 > 33 54 Se 0.87500000000000 0.12500000000000 0.62500000000000 78.960 > 33 55 Se 0.37500000000000 0.62500000000000 0.62500000000000 78.960 > 33 56 Se 0.87500000000000 0.62500000000000 0.62500000000000 78.960 > 33 57 Se 0.37500000000000 0.37500000000000 0.37500000000000 78.960 > 33 58 Se 0.87500000000000 0.37500000000000 0.37500000000000 78.960 > 33 59 Se 0.37500000000000 0.87500000000000 0.37500000000000 78.960 > 33 60 Se 0.87500000000000 0.87500000000000 0.37500000000000 78.960 > 33 61 Se 0.37500000000000 0.37500000000000 0.87500000000000 78.960 > 33 62 Se 0.87500000000000 0.37500000000000 0.87500000000000 78.960 > 33 63 Se 0.37500000000000 0.87500000000000 0.87500000000000 78.960 > 33 64 Se 0.87500000000000 0.87500000000000 0.87500000000000 78.960 > 33 ---------------------------------------------------------------------------- NAC parameters were read from "phono3py.yaml". --------------------------- Dielectric constant ---------------------------- 4.7662535 0.0000000 0.0000000 0.0000000 4.7662535 0.0000000 0.0000000 0.0000000 4.7662535 -------------------------- Born effective charges -------------------------- 1 Mg 1.8898651 0.0000000 0.0000000 0.0000000 1.8898651 0.0000000 0.0000000 0.0000000 1.8898651 2 Se -1.8898651 0.0000000 0.0000000 0.0000000 -1.8898651 0.0000000 0.0000000 0.0000000 -1.8898651 ---------------------------------------------------------------------------- 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 (yy) -0.00000000 (yy) --------------------------- Calculation settings --------------------------- Non-analytical term correction (NAC): True NAC unit conversion factor: 14.39965 BZ integration: Tetrahedron-method Temperature: 0.0 10.0 20.0 30.0 40.0 ... 1000.0 Cutoff frequency: 0.01 Frequency conversion factor to THz: 15.63330 Length for sampling mesh generation: 50.00 Generating grid system ... [ 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: 1.11, Number of G-points: 307, Lambda: 0.25 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: 7.40e-04 4.63e-04 Number of triplets: 120 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| -0.000 ( 0.000 0.000 0.000) 0.000 -0.000 ( 0.000 0.000 0.000) 0.000 0.000 ( 0.000 0.000 0.000) 0.000 8.135 ( -0.000 0.000 0.000) 0.000 8.135 ( 0.000 0.000 0.000) 0.000 8.135 ( 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: 7.40e-04 4.63e-04 Number of triplets: 344 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.393 ( -11.310 11.310 11.310) 19.589 0.393 ( -11.310 11.310 11.310) 19.589 0.970 ( -28.446 28.446 28.446) 49.270 8.136 ( -0.025 0.025 0.025) 0.042 8.136 ( -0.025 0.025 0.025) 0.042 9.967 ( 2.602 -2.602 -2.602) 4.506 ======================= Grid point 2 (3/120) ======================= q-point: ( 0.13 0.00 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 7.40e-04 4.63e-04 Number of triplets: 344 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.751 ( -9.823 9.823 9.823) 17.015 0.751 ( -9.823 9.823 9.823) 17.015 1.904 ( -26.863 26.863 26.863) 46.528 8.135 ( 0.117 -0.117 -0.117) 0.203 8.135 ( 0.117 -0.117 -0.117) 0.203 9.842 ( 4.680 -4.680 -4.680) 8.106 ======================= Grid point 3 (4/120) ======================= q-point: ( 0.20 0.00 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 7.40e-04 4.63e-04 Number of triplets: 344 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.047 ( -7.709 7.709 7.709) 13.353 1.047 ( -7.709 7.709 7.709) 13.353 2.768 ( -24.278 24.278 24.278) 42.051 8.126 ( 0.405 -0.405 -0.405) 0.702 8.126 ( 0.405 -0.405 -0.405) 0.702 9.662 ( 5.834 -5.834 -5.834) 10.104 ======================= Grid point 4 (5/120) ======================= q-point: ( 0.27 0.00 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 7.40e-04 4.63e-04 Number of triplets: 344 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.268 ( -5.407 5.407 5.407) 9.364 1.268 ( -5.407 5.407 5.407) 9.364 3.528 ( -20.701 20.701 20.701) 35.856 8.108 ( 0.653 -0.653 -0.653) 1.131 8.108 ( 0.653 -0.653 -0.653) 1.131 9.462 ( 5.901 -5.901 -5.901) 10.221 ======================= Grid point 5 (6/120) ======================= q-point: ( 0.33 0.00 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 7.40e-04 4.63e-04 Number of triplets: 344 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.414 ( -3.328 3.328 3.328) 5.765 1.414 ( -3.328 3.328 3.328) 5.765 4.150 ( -16.067 16.067 16.067) 27.830 8.084 ( 0.694 -0.694 -0.694) 1.202 8.084 ( 0.694 -0.694 -0.694) 1.202 9.276 ( 4.982 -4.982 -4.982) 8.629 ======================= Grid point 6 (7/120) ======================= q-point: ( 0.40 0.00 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 7.40e-04 4.63e-04 Number of triplets: 344 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.498 ( -1.708 1.708 1.708) 2.958 1.498 ( -1.708 1.708 1.708) 2.958 4.598 ( -10.306 10.306 10.306) 17.851 8.064 ( 0.508 -0.508 -0.508) 0.880 8.064 ( 0.508 -0.508 -0.508) 0.880 9.134 ( 3.317 -3.317 -3.317) 5.745 ======================= Grid point 7 (8/120) ======================= q-point: ( 0.47 0.00 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 7.40e-04 4.63e-04 Number of triplets: 344 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.534 ( -0.512 0.512 0.512) 0.888 1.534 ( -0.512 0.512 0.512) 0.888 4.834 ( -3.570 3.570 3.570) 6.183 8.052 ( 0.183 -0.183 -0.183) 0.317 8.052 ( 0.183 -0.183 -0.183) 0.317 9.058 ( 1.165 -1.165 -1.165) 2.019 ======================= Grid point 16 (9/120) ======================= q-point: ( 0.07 0.07 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 7.40e-04 4.63e-04 Number of triplets: 288 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.559 ( 0.000 -0.000 24.236) 24.236 0.559 ( 0.000 -0.000 24.236) 24.236 0.946 ( 0.000 -0.000 41.786) 41.786 8.117 ( -0.000 0.000 -1.545) 1.545 8.117 ( -0.000 0.000 -1.545) 1.545 9.991 ( -0.000 0.000 -1.821) 1.821 ======================= Grid point 17 (10/120) ======================= q-point: ( 0.13 0.07 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 7.40e-04 4.63e-04 Number of triplets: 904 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.847 ( -0.472 0.472 23.888) 23.898 0.857 ( -2.745 2.745 21.433) 21.782 1.663 ( -20.582 20.582 33.378) 44.287 8.101 ( -0.442 0.442 -2.157) 2.246 8.123 ( -1.662 1.662 -1.749) 2.929 9.905 ( 4.651 -4.651 -3.040) 7.246 ======================= Grid point 18 (11/120) ======================= q-point: ( 0.20 0.07 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 7.40e-04 4.63e-04 Number of triplets: 904 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.110 ( 0.132 -0.132 22.161) 22.162 1.139 ( -2.517 2.517 17.754) 18.108 2.502 ( -23.244 23.244 26.601) 42.287 8.087 ( -0.652 0.652 -2.580) 2.740 8.138 ( -0.943 0.943 -0.955) 1.640 9.733 ( 6.409 -6.409 -4.931) 10.318 ======================= Grid point 19 (12/120) ======================= q-point: ( 0.27 0.07 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 7.40e-04 4.63e-04 Number of triplets: 904 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.332 ( 1.126 -1.126 19.611) 19.675 1.360 ( -1.135 1.135 14.205) 14.295 3.279 ( -21.686 21.686 21.309) 37.344 8.072 ( -0.635 0.635 -2.730) 2.873 8.140 ( 0.334 -0.334 -0.092) 0.482 9.522 ( 6.399 -6.399 -6.437) 11.105 ======================= Grid point 20 (13/120) ======================= q-point: ( 0.33 0.07 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 7.40e-04 4.63e-04 Number of triplets: 904 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.498 ( 2.591 -2.591 17.513) 17.893 1.508 ( 0.539 -0.539 11.075) 11.101 3.940 ( -18.262 18.262 16.000) 30.380 8.055 ( -0.555 0.555 -2.581) 2.698 8.123 ( 1.278 -1.278 0.431) 1.858 9.314 ( 5.108 -5.108 -6.996) 10.056 ======================= Grid point 21 (14/120) ======================= q-point: ( 0.40 0.07 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 7.40e-04 4.63e-04 Number of triplets: 904 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.588 ( 2.001 -2.001 8.452) 8.913 1.612 ( 4.095 -4.095 16.236) 17.238 4.445 ( -13.314 13.314 10.154) 21.392 8.041 ( -0.563 0.563 -2.211) 2.350 8.096 ( 1.508 -1.508 0.639) 2.227 9.145 ( 3.029 -3.029 -6.509) 7.793 ======================= Grid point 22 (15/120) ======================= q-point: ( 0.47 0.07 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 7.40e-04 4.63e-04 Number of triplets: 904 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.613 ( 3.029 -3.029 6.160) 7.503 1.683 ( 5.446 -5.446 15.784) 17.562 4.753 ( -7.035 7.035 3.562) 10.567 8.032 ( -0.708 0.708 -1.714) 1.985 8.073 ( 1.166 -1.166 0.732) 1.805 9.038 ( 0.541 -0.541 -5.116) 5.173 ======================= Grid point 23 (16/120) ======================= q-point: (-0.47 0.07 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 7.40e-04 4.63e-04 Number of triplets: 904 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.594 ( 3.650 -3.650 3.863) 6.447 1.724 ( 6.788 -6.788 15.958) 18.622 4.833 ( 0.019 -0.019 -3.538) 3.538 8.035 ( -0.956 0.956 -1.105) 1.746 8.062 ( 0.631 -0.631 0.819) 1.211 9.009 ( -2.059 2.059 -3.044) 4.213 ======================= Grid point 24 (17/120) ======================= q-point: (-0.40 0.07 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 7.40e-04 4.63e-04 Number of triplets: 904 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.536 ( 4.092 -4.092 1.293) 5.930 1.735 ( 8.458 -8.458 16.439) 20.330 4.675 ( 6.977 -6.977 -10.431) 14.358 8.051 ( -1.200 1.200 -0.365) 1.737 8.063 ( 0.144 -0.144 0.956) 0.978 9.061 ( -4.405 4.405 -0.776) 6.277 ======================= Grid point 25 (18/120) ======================= q-point: (-0.33 0.07 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 7.40e-04 4.63e-04 Number of triplets: 904 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.437 ( 4.693 -4.693 -1.557) 6.817 1.708 ( 10.739 -10.739 16.890) 22.714 4.296 ( 13.126 -13.126 -16.327) 24.721 8.075 ( -0.129 0.129 1.051) 1.067 8.080 ( -1.274 1.274 0.418) 1.850 9.185 ( -6.265 6.265 1.170) 8.936 ======================= Grid point 26 (19/120) ======================= q-point: (-0.27 0.07 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 7.40e-04 4.63e-04 Number of triplets: 904 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.287 ( 5.748 -5.748 -4.335) 9.213 1.627 ( 13.647 -13.647 17.111) 25.793 3.732 ( 18.249 -18.249 -20.700) 33.084 8.089 ( -0.185 0.185 0.712) 0.758 8.114 ( -1.021 1.021 0.996) 1.754 9.362 ( -7.450 7.450 2.608) 10.854 ======================= Grid point 27 (20/120) ======================= q-point: (-0.20 0.07 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 7.40e-04 4.63e-04 Number of triplets: 904 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.080 ( 7.370 -7.370 -6.284) 12.171 1.477 ( 16.838 -16.838 17.065) 29.296 3.025 ( 22.533 -22.533 -23.053) 39.332 8.097 ( -0.262 0.262 -0.164) 0.406 8.144 ( -0.449 0.449 1.116) 1.283 9.567 ( -7.619 7.619 3.316) 11.274 ======================= Grid point 28 (21/120) ======================= q-point: (-0.13 0.07 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 7.40e-04 4.63e-04 Number of triplets: 904 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.820 ( 9.437 -9.437 -5.999) 14.632 1.254 ( 19.464 -19.464 15.713) 31.695 2.220 ( 26.417 -26.417 -21.312) 43.010 8.099 ( -0.523 0.523 -0.858) 1.133 8.157 ( 0.193 -0.193 0.723) 0.773 9.765 ( -6.590 6.590 2.717) 9.707 ======================= Grid point 29 (22/120) ======================= q-point: (-0.07 0.07 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 7.40e-04 4.63e-04 Number of triplets: 512 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.543 ( 11.320 -11.320 0.000) 16.009 0.924 ( 20.147 -20.147 0.000) 28.492 1.425 ( 30.284 -30.284 0.000) 42.828 8.108 ( -0.834 0.834 0.000) 1.180 8.152 ( 0.550 -0.550 0.000) 0.778 9.909 ( -4.596 4.596 0.000) 6.500 ======================= Grid point 32 (23/120) ======================= q-point: ( 0.13 0.13 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 7.40e-04 4.63e-04 Number of triplets: 288 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.074 ( 0.000 -0.000 21.404) 21.404 1.074 ( 0.000 -0.000 21.404) 21.404 1.868 ( 0.000 -0.000 40.195) 40.195 8.069 ( -0.000 0.000 -2.580) 2.580 8.069 ( -0.000 0.000 -2.580) 2.580 9.931 ( -0.000 0.000 -3.451) 3.451 ======================= Grid point 33 (24/120) ======================= q-point: ( 0.20 0.13 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 7.40e-04 4.63e-04 Number of triplets: 904 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.313 ( -0.747 0.747 18.761) 18.791 1.348 ( -2.425 2.425 20.376) 20.663 2.437 ( -11.307 11.307 34.843) 38.337 8.044 ( -0.425 0.425 -2.823) 2.887 8.070 ( -2.382 2.382 -2.753) 4.350 9.825 ( 5.303 -5.303 -4.165) 8.578 ======================= Grid point 34 (25/120) ======================= q-point: ( 0.27 0.13 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 7.40e-04 4.63e-04 Number of triplets: 904 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.517 ( -0.167 0.167 15.539) 15.541 1.610 ( 0.125 -0.125 21.092) 21.093 3.100 ( -16.175 16.175 26.522) 35.024 8.024 ( -0.670 0.670 -2.909) 3.059 8.099 ( -2.504 2.504 -2.319) 4.234 9.620 ( 7.802 -7.802 -5.136) 12.170 ======================= Grid point 35 (26/120) ======================= q-point: ( 0.33 0.13 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 7.40e-04 4.63e-04 Number of triplets: 904 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.665 ( 1.106 -1.106 12.645) 12.741 1.814 ( 3.126 -3.126 21.784) 22.228 3.728 ( -16.647 16.647 18.743) 30.092 8.008 ( -0.772 0.772 -2.853) 3.055 8.122 ( -1.255 1.255 -1.403) 2.263 9.379 ( 7.597 -7.597 -6.247) 12.428 ======================= Grid point 36 (27/120) ======================= q-point: ( 0.40 0.13 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 7.40e-04 4.63e-04 Number of triplets: 904 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.752 ( 2.619 -2.619 10.375) 11.016 1.961 ( 5.633 -5.633 22.164) 23.553 4.249 ( -14.191 14.191 11.606) 23.183 7.995 ( -0.861 0.861 -2.691) 2.953 8.123 ( 0.186 -0.186 -0.428) 0.502 9.155 ( 5.362 -5.362 -7.025) 10.338 ======================= Grid point 37 (28/120) ======================= q-point: ( 0.47 0.13 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 7.40e-04 4.63e-04 Number of triplets: 904 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.782 ( 4.094 -4.094 8.552) 10.328 2.063 ( 7.496 -7.496 22.414) 24.794 4.609 ( -9.421 9.421 4.591) 14.092 7.988 ( -1.049 1.049 -2.437) 2.853 8.108 ( 0.968 -0.968 0.260) 1.394 8.992 ( 2.044 -2.044 -6.904) 7.485 ======================= Grid point 38 (29/120) ======================= q-point: ( 0.53 0.13 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 7.40e-04 4.63e-04 Number of triplets: 904 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.762 ( 5.374 -5.374 6.746) 10.163 2.132 ( 8.795 -8.795 22.617) 25.812 4.762 ( -3.006 3.006 -2.577) 4.971 7.989 ( -1.385 1.385 -2.034) 2.823 8.090 ( 0.928 -0.928 0.590) 1.439 8.915 ( -1.475 1.475 -5.573) 5.951 ======================= Grid point 39 (30/120) ======================= q-point: (-0.40 0.13 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 7.40e-04 4.63e-04 Number of triplets: 904 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.693 ( 6.391 -6.391 4.603) 10.143 2.177 ( 9.904 -9.904 22.713) 26.684 4.683 ( 3.950 -3.950 -9.477) 11.001 8.006 ( -1.810 1.810 -1.403) 2.919 8.083 ( 0.434 -0.434 0.929) 1.113 8.932 ( -4.506 4.506 -3.560) 7.300 ======================= Grid point 40 (31/120) ======================= q-point: (-0.33 0.13 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 7.40e-04 4.63e-04 Number of triplets: 904 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.578 ( 7.185 -7.185 2.115) 10.378 2.193 ( 11.327 -11.327 22.374) 27.517 4.381 ( 10.404 -10.404 -15.055) 21.051 8.039 ( -2.133 2.133 -0.607) 3.077 8.092 ( 0.059 -0.059 1.459) 1.462 9.030 ( -6.790 6.790 -1.741) 9.759 ======================= Grid point 41 (32/120) ======================= q-point: (-0.27 0.13 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 7.40e-04 4.63e-04 Number of triplets: 904 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.419 ( 7.901 -7.901 -0.238) 11.176 2.161 ( 13.300 -13.300 20.747) 28.004 3.895 ( 15.949 -15.949 -17.914) 28.804 8.085 ( -2.091 2.091 0.082) 2.959 8.107 ( 0.259 -0.259 1.510) 1.554 9.192 ( -8.473 8.473 -0.302) 11.987 ======================= Grid point 42 (33/120) ======================= q-point: (-0.20 0.13 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 7.40e-04 4.63e-04 Number of triplets: 904 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.222 ( 8.687 -8.687 -1.459) 12.372 2.047 ( 15.482 -15.482 15.441) 26.792 3.288 ( 20.779 -20.779 -15.313) 33.136 8.109 ( 0.674 -0.674 0.691) 1.177 8.129 ( -1.542 1.542 0.327) 2.205 9.396 ( -9.277 9.277 0.590) 13.133 ======================= Grid point 43 (34/120) ======================= q-point: (-0.13 0.13 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 7.40e-04 4.63e-04 Number of triplets: 512 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.006 ( 9.461 -9.461 0.000) 13.380 1.777 ( 17.405 -17.405 0.000) 24.614 2.671 ( 24.861 -24.861 0.000) 35.158 8.097 ( 0.492 -0.492 0.000) 0.696 8.156 ( -0.644 0.644 0.000) 0.911 9.605 ( -8.645 8.645 0.000) 12.226 ======================= Grid point 48 (35/120) ======================= q-point: ( 0.20 0.20 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 7.40e-04 4.63e-04 Number of triplets: 288 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.509 ( 0.000 -0.000 17.146) 17.146 1.509 ( 0.000 -0.000 17.146) 17.146 2.740 ( 0.000 -0.000 37.247) 37.247 8.007 ( -0.000 0.000 -2.804) 2.804 8.007 ( -0.000 0.000 -2.804) 2.804 9.839 ( -0.000 0.000 -4.710) 4.710 ======================= Grid point 49 (36/120) ======================= q-point: ( 0.27 0.20 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 7.40e-04 4.63e-04 Number of triplets: 904 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.687 ( 0.086 -0.086 14.477) 14.477 1.752 ( -4.624 4.624 15.458) 16.785 3.201 ( -5.157 5.157 32.773) 33.575 7.981 ( -0.355 0.355 -2.672) 2.718 8.007 ( -2.456 2.456 -2.721) 4.413 9.720 ( 5.373 -5.373 -5.070) 9.135 ======================= Grid point 50 (37/120) ======================= q-point: ( 0.33 0.20 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 7.40e-04 4.63e-04 Number of triplets: 904 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.826 ( 0.757 -0.757 11.880) 11.929 2.029 ( -3.790 3.790 16.015) 16.888 3.682 ( -8.392 8.392 25.042) 27.712 7.962 ( -0.553 0.553 -2.533) 2.651 8.044 ( -3.153 3.153 -2.477) 5.101 9.501 ( 8.418 -8.418 -5.411) 13.077 ======================= Grid point 51 (38/120) ======================= q-point: ( 0.40 0.20 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 7.40e-04 4.63e-04 Number of triplets: 904 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.919 ( 1.846 -1.846 9.882) 10.221 2.267 ( -0.240 0.240 18.026) 18.029 4.123 ( -9.723 9.723 16.400) 21.401 7.948 ( -0.669 0.669 -2.434) 2.611 8.083 ( -2.394 2.394 -1.982) 3.923 9.242 ( 8.572 -8.572 -5.884) 13.475 ======================= Grid point 52 (39/120) ======================= q-point: ( 0.47 0.20 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 7.40e-04 4.63e-04 Number of triplets: 904 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.965 ( 3.266 -3.266 8.396) 9.582 2.444 ( 3.489 -3.489 19.998) 20.597 4.468 ( -8.375 8.375 8.090) 14.343 7.938 ( -0.843 0.843 -2.345) 2.630 8.102 ( -1.074 1.074 -1.447) 2.098 9.006 ( 6.056 -6.056 -6.084) 10.506 ======================= Grid point 53 (40/120) ======================= q-point: ( 0.53 0.20 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 7.40e-04 4.63e-04 Number of triplets: 904 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.960 ( 4.904 -4.904 6.968) 9.832 2.563 ( 6.336 -6.336 21.131) 22.952 4.661 ( -4.198 4.198 0.312) 5.945 7.935 ( -1.199 1.199 -2.141) 2.731 8.101 ( -0.121 0.121 -1.043) 1.057 8.850 ( 1.856 -1.856 -5.350) 5.960 ======================= Grid point 54 (41/120) ======================= q-point: (-0.40 0.20 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 7.40e-04 4.63e-04 Number of triplets: 904 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.900 ( 6.547 -6.547 5.194) 10.617 2.637 ( 8.136 -8.136 21.050) 23.989 4.653 ( 1.822 -1.822 -6.581) 7.067 7.946 ( -1.759 1.759 -1.683) 3.003 8.092 ( -0.073 0.073 -0.452) 0.463 8.806 ( -2.392 2.392 -3.809) 5.095 ======================= Grid point 55 (42/120) ======================= q-point: (-0.33 0.20 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 7.40e-04 4.63e-04 Number of triplets: 904 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.783 ( 7.923 -7.923 3.037) 11.608 2.668 ( 9.337 -9.337 19.072) 23.197 4.438 ( 8.118 -8.118 -11.051) 15.935 7.978 ( -2.360 2.360 -0.976) 3.478 8.099 ( -0.519 0.519 0.483) 0.878 8.863 ( -5.569 5.569 -2.301) 8.206 ======================= Grid point 56 (43/120) ======================= q-point: (-0.27 0.20 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 7.40e-04 4.63e-04 Number of triplets: 904 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.616 ( 8.810 -8.810 0.974) 12.497 2.631 ( 10.627 -10.627 13.201) 20.003 4.066 ( 13.698 -13.698 -10.176) 21.882 8.028 ( -2.675 2.675 -0.285) 3.794 8.120 ( -0.437 0.437 0.806) 1.016 8.996 ( -7.817 7.817 -0.970) 11.098 ======================= Grid point 57 (44/120) ======================= q-point: (-0.20 0.20 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 7.40e-04 4.63e-04 Number of triplets: 512 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.418 ( 9.095 -9.095 0.000) 12.862 2.454 ( 12.595 -12.595 0.000) 17.812 3.639 ( 18.109 -18.109 0.000) 25.611 8.085 ( -2.404 2.404 0.000) 3.399 8.127 ( 0.331 -0.331 0.000) 0.468 9.185 ( -9.268 9.268 0.000) 13.107 ======================= Grid point 64 (45/120) ======================= q-point: ( 0.27 0.27 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 7.40e-04 4.63e-04 Number of triplets: 288 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.839 ( 0.000 -0.000 12.193) 12.193 1.839 ( 0.000 -0.000 12.193) 12.193 3.528 ( 0.000 -0.000 32.587) 32.587 7.949 ( -0.000 0.000 -2.271) 2.271 7.949 ( -0.000 0.000 -2.271) 2.271 9.724 ( -0.000 0.000 -5.402) 5.402 ======================= Grid point 65 (46/120) ======================= q-point: ( 0.33 0.27 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 7.40e-04 4.63e-04 Number of triplets: 904 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.960 ( 0.241 -0.241 9.797) 9.803 2.041 ( -6.304 6.304 10.339) 13.652 3.889 ( -1.352 1.352 28.123) 28.188 7.929 ( -0.210 0.210 -1.930) 1.953 7.953 ( -2.234 2.234 -2.026) 3.753 9.601 ( 5.290 -5.290 -5.391) 9.221 ======================= Grid point 66 (47/120) ======================= q-point: ( 0.40 0.27 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 7.40e-04 4.63e-04 Number of triplets: 904 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.049 ( 0.701 -0.701 7.947) 8.008 2.325 ( -7.960 7.960 10.364) 15.301 4.208 ( -2.172 2.172 21.384) 21.603 7.914 ( -0.281 0.281 -1.752) 1.796 7.992 ( -3.081 3.081 -2.048) 4.814 9.381 ( 8.621 -8.621 -5.178) 13.247 ======================= Grid point 67 (48/120) ======================= q-point: ( 0.47 0.27 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 7.40e-04 4.63e-04 Number of triplets: 904 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.105 ( 1.605 -1.605 6.653) 7.030 2.606 ( -5.500 5.500 11.990) 14.292 4.461 ( -2.688 2.688 13.467) 13.993 7.901 ( -0.354 0.354 -1.694) 1.767 8.035 ( -2.668 2.668 -2.276) 4.406 9.121 ( 9.057 -9.057 -4.716) 13.649 ======================= Grid point 68 (49/120) ======================= q-point: ( 0.53 0.27 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 7.40e-04 4.63e-04 Number of triplets: 904 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.122 ( 3.096 -3.096 5.462) 7.000 2.828 ( -1.257 1.257 13.675) 13.790 4.619 ( -1.644 1.644 5.347) 5.831 7.893 ( -0.606 0.606 -1.597) 1.812 8.057 ( -1.744 1.744 -2.439) 3.469 8.894 ( 6.461 -6.461 -3.699) 9.858 ======================= Grid point 69 (50/120) ======================= q-point: (-0.40 0.27 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 7.40e-04 4.63e-04 Number of triplets: 904 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.084 ( 5.030 -5.030 3.916) 8.120 2.965 ( 2.739 -2.739 13.588) 14.130 4.641 ( 1.712 -1.712 -1.552) 2.876 7.896 ( -1.150 1.150 -1.266) 2.061 8.064 ( -1.198 1.198 -1.858) 2.515 8.763 ( 1.987 -1.987 -2.331) 3.650 ======================= Grid point 70 (51/120) ======================= q-point: (-0.33 0.27 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 7.40e-04 4.63e-04 Number of triplets: 904 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.982 ( 6.981 -6.981 1.944) 10.062 3.005 ( 5.630 -5.630 9.734) 12.575 4.512 ( 6.371 -6.371 -4.459) 10.053 7.919 ( -1.906 1.906 -0.656) 2.774 8.077 ( -1.272 1.272 -0.552) 1.882 8.750 ( -2.394 2.394 -1.169) 3.581 ======================= Grid point 71 (52/120) ======================= q-point: (-0.27 0.27 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 7.40e-04 4.63e-04 Number of triplets: 512 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.818 ( 8.402 -8.402 0.000) 11.883 2.913 ( 7.926 -7.926 0.000) 11.210 4.286 ( 10.660 -10.660 0.000) 15.075 7.966 ( -2.550 2.550 0.000) 3.607 8.104 ( -1.181 1.181 0.000) 1.670 8.836 ( -5.688 5.688 0.000) 8.045 ======================= Grid point 80 (53/120) ======================= q-point: ( 0.33 0.33 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 7.40e-04 4.63e-04 Number of triplets: 288 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.058 ( 0.000 -0.000 7.465) 7.465 2.058 ( 0.000 -0.000 7.465) 7.465 4.188 ( 0.000 -0.000 25.865) 25.865 7.908 ( -0.000 0.000 -1.377) 1.377 7.908 ( -0.000 0.000 -1.377) 1.377 9.602 ( -0.000 0.000 -5.262) 5.262 ======================= Grid point 81 (54/120) ======================= q-point: ( 0.40 0.33 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 7.40e-04 4.63e-04 Number of triplets: 904 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.131 ( -0.011 0.011 5.626) 5.626 2.221 ( -7.519 7.519 5.881) 12.152 4.445 ( 0.754 -0.754 20.994) 21.021 7.895 ( -0.014 0.014 -1.052) 1.053 7.916 ( -1.821 1.821 -1.219) 2.850 9.486 ( 5.203 -5.203 -4.729) 8.747 ======================= Grid point 82 (55/120) ======================= q-point: ( 0.47 0.33 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 7.40e-04 4.63e-04 Number of triplets: 904 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.186 ( 0.171 -0.171 4.391) 4.398 2.501 ( -10.966 10.966 5.510) 16.459 4.621 ( 1.541 -1.541 14.902) 15.060 7.884 ( 0.051 -0.051 -0.936) 0.938 7.951 ( -2.471 2.471 -1.586) 3.838 9.278 ( 8.586 -8.586 -3.803) 12.723 ======================= Grid point 83 (56/120) ======================= q-point: ( 0.53 0.33 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 7.40e-04 4.63e-04 Number of triplets: 904 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.217 ( 1.058 -1.058 3.319) 3.640 2.804 ( -9.735 9.735 5.733) 14.913 4.709 ( 2.205 -2.205 8.158) 8.733 7.873 ( -0.012 0.012 -0.848) 0.848 7.985 ( -2.194 2.194 -1.948) 3.664 9.039 ( 9.006 -9.006 -2.480) 12.975 ======================= Grid point 84 (57/120) ======================= q-point: ( 0.60 0.33 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 7.40e-04 4.63e-04 Number of triplets: 904 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.205 ( 2.792 -2.792 1.896) 4.380 3.039 ( -5.293 5.293 4.814) 8.900 4.704 ( 3.315 -3.315 2.051) 5.117 7.868 ( -0.389 0.389 -0.567) 0.790 8.009 ( -1.780 1.780 -1.406) 2.883 8.841 ( 6.397 -6.397 -1.077) 9.111 ======================= Grid point 85 (58/120) ======================= q-point: (-0.33 0.33 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 7.40e-04 4.63e-04 Number of triplets: 512 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.129 ( 5.004 -5.004 0.000) 7.076 3.126 ( 0.400 -0.400 0.000) 0.565 4.618 ( 4.862 -4.862 0.000) 6.876 7.881 ( -1.103 1.103 0.000) 1.559 8.039 ( -1.647 1.647 0.000) 2.329 8.739 ( 2.052 -2.052 0.000) 2.902 ======================= Grid point 96 (59/120) ======================= q-point: ( 0.40 0.40 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 7.40e-04 4.63e-04 Number of triplets: 288 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.182 ( 0.000 -0.000 3.717) 3.717 2.182 ( 0.000 -0.000 3.717) 3.717 4.672 ( 0.000 -0.000 16.879) 16.879 7.887 ( -0.000 0.000 -0.597) 0.597 7.887 ( -0.000 0.000 -0.597) 0.597 9.496 ( -0.000 0.000 -3.984) 3.984 ======================= Grid point 97 (60/120) ======================= q-point: ( 0.47 0.40 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 7.40e-04 4.63e-04 Number of triplets: 904 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.220 ( -0.360 0.360 2.434) 2.486 2.314 ( -8.288 8.288 2.526) 11.990 4.813 ( 1.634 -1.634 11.393) 11.625 7.879 ( 0.159 -0.159 -0.399) 0.458 7.896 ( -1.291 1.291 -0.588) 1.918 9.398 ( 5.104 -5.104 -2.825) 7.752 ======================= Grid point 98 (61/120) ======================= q-point: ( 0.53 0.40 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 7.40e-04 4.63e-04 Number of triplets: 904 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.250 ( -0.283 0.283 1.381) 1.438 2.580 ( -12.473 12.473 1.689) 17.721 4.855 ( 3.048 -3.048 5.446) 6.945 7.870 ( 0.280 -0.280 -0.280) 0.486 7.925 ( -1.767 1.767 -0.692) 2.593 9.218 ( 8.421 -8.421 -1.383) 11.989 ======================= Grid point 99 (62/120) ======================= q-point: (-0.40 -0.60 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 7.40e-04 4.63e-04 Number of triplets: 512 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.255 ( 0.796 -0.796 0.000) 1.125 2.868 ( -11.275 11.275 0.000) 15.946 4.805 ( 3.867 -3.867 0.000) 5.469 7.863 ( 0.134 -0.134 0.000) 0.190 7.960 ( -1.824 1.824 0.000) 2.580 9.011 ( 8.859 -8.859 0.000) 12.528 ======================= Grid point 113 (63/120) ======================= q-point: ( 0.47 0.47 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 7.40e-04 4.63e-04 Number of triplets: 288 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.234 ( 0.000 -0.000 1.078) 1.078 2.234 ( 0.000 -0.000 1.078) 1.078 4.931 ( 0.000 -0.000 5.906) 5.906 7.879 ( -0.000 0.000 -0.144) 0.144 7.879 ( -0.000 0.000 -0.144) 0.144 9.433 ( -0.000 0.000 -1.512) 1.512 ======================= Grid point 114 (64/120) ======================= q-point: (-0.47 -0.53 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 7.40e-04 4.63e-04 Number of triplets: 512 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.246 ( -0.516 0.516 0.000) 0.730 2.341 ( -8.556 8.556 0.000) 12.100 4.943 ( 1.828 -1.828 0.000) 2.585 7.875 ( 0.228 -0.228 0.000) 0.323 7.890 ( -1.012 1.012 0.000) 1.432 9.366 ( 5.045 -5.045 0.000) 7.134 ======================= Grid point 262 (65/120) ======================= q-point: ( 0.20 0.13 0.07) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 7.40e-04 4.63e-04 Number of triplets: 904 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.963 ( 0.000 -4.894 21.748) 22.292 1.350 ( 0.000 19.300 17.841) 26.283 2.147 ( 0.000 20.591 33.108) 38.989 8.080 ( -0.000 0.795 -1.679) 1.857 8.121 ( 0.000 3.244 -2.767) 4.264 9.814 ( -0.000 -8.912 -4.170) 9.839 ======================= Grid point 263 (66/120) ======================= q-point: ( 0.27 0.13 0.07) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 7.40e-04 4.63e-04 Number of triplets: 1688 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.174 ( -4.187 -4.092 19.257) 20.127 1.667 ( 13.377 17.503 16.927) 27.782 2.820 ( -15.766 20.282 26.768) 37.100 8.073 ( 0.570 1.812 -2.027) 2.778 8.128 ( -0.946 1.917 -2.183) 3.056 9.628 ( 2.661 -10.755 -5.597) 12.413 ======================= Grid point 264 (67/120) ======================= q-point: ( 0.33 0.13 0.07) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 7.40e-04 4.63e-04 Number of triplets: 1688 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.378 ( -3.719 -4.076 16.947) 17.823 1.850 ( 17.819 13.899 16.034) 27.709 3.504 ( -19.160 18.456 20.133) 33.362 8.058 ( 0.787 1.960 -3.002) 3.671 8.132 ( -0.385 0.001 -0.592) 0.706 9.406 ( 2.880 -10.284 -6.737) 12.627 ======================= Grid point 265 (68/120) ======================= q-point: ( 0.40 0.13 0.07) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 7.40e-04 4.63e-04 Number of triplets: 1688 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.541 ( -1.279 -3.785 14.820) 15.349 1.949 ( 19.035 9.969 15.071) 26.246 4.093 ( -17.364 15.012 13.881) 26.825 8.035 ( 0.122 1.337 -3.222) 3.490 8.122 ( 0.743 -1.302 0.439) 1.562 9.197 ( 1.561 -8.049 -7.228) 10.930 ======================= Grid point 266 (69/120) ======================= q-point: ( 0.47 0.13 0.07) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 7.40e-04 4.63e-04 Number of triplets: 1688 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.653 ( 1.967 -2.853 12.473) 12.946 1.993 ( 18.876 6.058 14.941) 24.824 4.526 ( -12.834 9.951 7.428) 17.858 8.016 ( -0.720 0.708 -2.811) 2.987 8.101 ( 1.227 -1.549 0.914) 2.177 9.037 ( -0.552 -4.984 -6.835) 8.477 ======================= Grid point 267 (70/120) ======================= q-point: ( 0.53 0.13 0.07) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 7.40e-04 4.63e-04 Number of triplets: 1688 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.712 ( 5.622 -1.107 9.375) 10.988 2.005 ( 17.713 2.069 16.012) 23.967 4.757 ( -6.552 3.506 0.502) 7.448 8.005 ( -1.468 0.224 -2.163) 2.624 8.085 ( 1.202 -0.669 1.111) 1.768 8.950 ( -3.054 -1.687 -5.385) 6.416 ======================= Grid point 278 (71/120) ======================= q-point: ( 0.27 0.20 0.07) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 7.40e-04 4.63e-04 Number of triplets: 904 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.434 ( 0.000 -5.484 19.536) 20.291 1.717 ( 0.000 16.066 14.587) 21.701 2.887 ( 0.000 12.092 32.386) 34.569 8.030 ( -0.000 1.816 -2.879) 3.404 8.052 ( 0.000 3.399 -2.833) 4.425 9.714 ( -0.000 -10.238 -4.731) 11.278 ======================= Grid point 279 (72/120) ======================= q-point: ( 0.33 0.20 0.07) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 7.40e-04 4.63e-04 Number of triplets: 1688 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.606 ( -2.128 -4.988 18.240) 19.029 2.005 ( 7.264 14.897 13.084) 21.116 3.412 ( -9.218 12.791 25.707) 30.156 8.008 ( 0.637 1.730 -3.342) 3.817 8.080 ( -1.835 3.461 -2.053) 4.423 9.507 ( 3.193 -12.520 -5.372) 13.993 ======================= Grid point 280 (73/120) ======================= q-point: ( 0.40 0.20 0.07) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 7.40e-04 4.63e-04 Number of triplets: 1688 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.763 ( -0.092 -4.093 16.068) 16.581 2.191 ( 11.311 9.921 14.397) 20.825 3.929 ( -12.930 12.647 17.653) 25.274 7.984 ( -0.085 1.149 -3.175) 3.378 8.111 ( -0.991 2.278 -1.328) 2.817 9.262 ( 3.690 -11.817 -6.188) 13.840 ======================= Grid point 281 (74/120) ======================= q-point: ( 0.47 0.20 0.07) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 7.40e-04 4.63e-04 Number of triplets: 1688 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.871 ( 3.609 -2.659 13.283) 14.019 2.307 ( 12.756 4.147 16.762) 21.468 4.358 ( -12.068 10.380 9.891) 18.741 7.966 ( -0.754 0.779 -2.735) 2.942 8.121 ( 0.213 0.670 -0.545) 0.889 9.038 ( 1.924 -8.676 -6.829) 11.208 ======================= Grid point 282 (75/120) ======================= q-point: ( 0.53 0.20 0.07) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 7.40e-04 4.63e-04 Number of triplets: 1688 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.918 ( 7.580 -1.267 10.301) 12.852 2.381 ( 12.851 -0.930 18.999) 22.956 4.635 ( -7.885 5.751 2.450) 10.062 7.958 ( -1.254 0.717 -2.271) 2.692 8.113 ( 0.959 -0.127 0.080) 0.970 8.884 ( -1.197 -4.200 -6.504) 7.834 ======================= Grid point 283 (76/120) ======================= q-point: (-0.40 0.20 0.07) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 7.40e-04 4.63e-04 Number of triplets: 1688 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.903 ( 11.066 -0.381 7.389) 13.312 2.428 ( 12.321 -4.814 20.277) 24.211 4.707 ( -1.632 -0.486 -4.689) 4.988 7.960 ( -1.839 0.663 -1.818) 2.670 8.105 ( 1.159 0.369 0.489) 1.311 8.831 ( -4.426 0.531 -4.849) 6.587 ======================= Grid point 284 (77/120) ======================= q-point: (-0.33 0.20 0.07) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 7.40e-04 4.63e-04 Number of triplets: 1688 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.829 ( 13.780 0.052 4.516) 14.501 2.450 ( 11.596 -7.962 20.232) 24.641 4.557 ( 5.314 -6.791 -10.656) 13.708 7.974 ( -2.748 0.357 -1.252) 3.041 8.110 ( 0.988 1.253 0.912) 1.838 8.883 ( -6.519 4.935 -2.665) 8.600 ======================= Grid point 285 (78/120) ======================= q-point: (-0.27 0.20 0.07) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 7.40e-04 4.63e-04 Number of triplets: 1688 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.699 ( 15.749 0.325 1.782) 15.852 2.435 ( 11.085 -11.113 18.304) 24.113 4.212 ( 12.178 -11.835 -13.754) 21.852 8.002 ( -3.806 -0.176 -0.457) 3.837 8.126 ( 0.613 0.979 0.920) 1.477 9.020 ( -7.137 8.941 -0.770) 11.466 ======================= Grid point 286 (79/120) ======================= q-point: (-0.20 0.20 0.07) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 7.40e-04 4.63e-04 Number of triplets: 1688 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.528 ( 17.155 0.691 -0.163) 17.170 2.346 ( 11.129 -14.521 12.635) 22.234 3.736 ( 18.873 -15.233 -11.437) 26.815 8.042 ( -4.369 -0.947 0.303) 4.480 8.131 ( 0.134 -0.557 0.142) 0.590 9.217 ( -6.908 12.018 0.392) 13.868 ======================= Grid point 287 (80/120) ======================= q-point: (-0.13 0.20 0.07) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 7.40e-04 4.63e-04 Number of triplets: 904 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.337 ( 18.249 1.540 -0.000) 18.314 2.113 ( 12.507 -17.406 0.000) 21.433 3.231 ( 24.603 -17.570 -0.000) 30.232 8.076 ( -3.311 -1.906 0.000) 3.820 8.120 ( -1.164 -1.709 0.000) 2.068 9.439 ( -6.376 12.864 -0.000) 14.358 ======================= Grid point 294 (81/120) ======================= q-point: ( 0.33 0.27 0.07) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 7.40e-04 4.63e-04 Number of triplets: 904 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.822 ( 0.000 -1.699 14.803) 14.901 1.998 ( 0.000 12.909 10.456) 16.613 3.584 ( 0.000 5.150 29.336) 29.785 7.962 ( -0.000 0.989 -2.773) 2.944 7.998 ( 0.000 3.947 -2.191) 4.514 9.601 ( -0.000 -10.359 -5.284) 11.629 ======================= Grid point 295 (82/120) ======================= q-point: ( 0.40 0.27 0.07) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 7.40e-04 4.63e-04 Number of triplets: 1688 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.964 ( 1.745 -0.240 13.285) 13.402 2.258 ( -0.662 12.273 9.660) 15.633 3.961 ( -3.960 5.344 22.941) 23.886 7.941 ( 0.012 0.749 -2.403) 2.517 8.033 ( -1.500 4.461 -2.140) 5.170 9.385 ( 3.521 -13.083 -5.438) 14.599 ======================= Grid point 296 (83/120) ======================= q-point: ( 0.47 0.27 0.07) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 7.40e-04 4.63e-04 Number of triplets: 1688 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.066 ( 5.194 1.215 10.746) 11.997 2.494 ( 0.595 7.205 12.381) 14.337 4.296 ( -6.143 5.621 14.952) 17.114 7.926 ( -0.223 0.647 -1.958) 2.074 8.073 ( -1.331 3.627 -2.093) 4.394 9.128 ( 4.263 -12.854 -5.598) 14.654 ======================= Grid point 297 (84/120) ======================= q-point: ( 0.53 0.27 0.07) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 7.40e-04 4.63e-04 Number of triplets: 1688 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.115 ( 8.296 1.654 8.515) 12.003 2.677 ( 3.271 1.414 15.300) 15.710 4.544 ( -5.524 4.303 6.745) 9.723 7.917 ( -0.353 0.847 -1.656) 1.893 8.094 ( -0.457 2.421 -1.880) 3.099 8.899 ( 2.164 -9.679 -5.296) 11.244 ======================= Grid point 298 (85/120) ======================= q-point: ( 0.60 0.27 0.07) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 7.40e-04 4.63e-04 Number of triplets: 1688 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.106 ( 11.120 1.175 6.432) 12.900 2.795 ( 5.560 -3.474 16.616) 17.862 4.649 ( -1.770 0.570 -0.779) 2.016 7.916 ( -0.669 1.125 -1.404) 1.920 8.099 ( 0.426 1.912 -1.357) 2.383 8.761 ( -1.691 -4.429 -4.127) 6.285 ======================= Grid point 299 (86/120) ======================= q-point: (-0.33 0.27 0.07) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 7.40e-04 4.63e-04 Number of triplets: 1688 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.035 ( 13.656 0.292 4.135) 14.272 2.847 ( 6.562 -7.255 15.425) 18.266 4.574 ( 4.036 -4.485 -6.192) 8.646 7.927 ( -1.522 1.106 -1.054) 2.156 8.105 ( 0.737 2.272 -0.347) 2.413 8.746 ( -5.128 1.323 -2.543) 5.875 ======================= Grid point 300 (87/120) ======================= q-point: (-0.27 0.27 0.07) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 7.40e-04 4.63e-04 Number of triplets: 1688 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.901 ( 15.648 -0.430 1.750) 15.751 2.823 ( 6.671 -10.352 10.451) 16.152 4.337 ( 10.327 -9.000 -6.813) 15.299 7.953 ( -2.917 0.761 -0.499) 3.055 8.124 ( 0.524 2.033 0.321) 2.124 8.840 ( -6.726 6.586 -1.040) 9.471 ======================= Grid point 301 (88/120) ======================= q-point: (-0.20 0.27 0.07) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 7.40e-04 4.63e-04 Number of triplets: 904 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.721 ( 16.837 -0.485 -0.000) 16.844 2.678 ( 7.542 -13.002 0.000) 15.031 4.023 ( 15.770 -12.318 -0.000) 20.010 7.997 ( -4.187 0.179 0.000) 4.190 8.137 ( 0.264 0.508 -0.000) 0.573 9.010 ( -6.958 10.580 -0.000) 12.663 ======================= Grid point 310 (89/120) ======================= q-point: ( 0.40 0.33 0.07) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 7.40e-04 4.63e-04 Number of triplets: 904 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.095 ( 0.000 2.672 9.502) 9.870 2.189 ( 0.000 10.794 6.657) 12.682 4.187 ( 0.000 0.252 23.974) 23.976 7.914 ( -0.000 0.440 -1.477) 1.541 7.952 ( 0.000 3.703 -1.872) 4.149 9.482 ( -0.000 -10.288 -5.180) 11.518 ======================= Grid point 311 (90/120) ======================= q-point: ( 0.47 0.33 0.07) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 7.40e-04 4.63e-04 Number of triplets: 1688 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.196 ( 5.700 4.723 7.524) 10.555 2.443 ( -7.650 11.399 6.793) 15.317 4.426 ( -0.614 -0.461 18.018) 18.035 7.903 ( 0.372 0.582 -1.027) 1.237 7.984 ( -1.528 4.038 -2.225) 4.858 9.269 ( 3.582 -13.357 -4.692) 14.603 ======================= Grid point 312 (91/120) ======================= q-point: ( 0.53 0.33 0.07) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 7.40e-04 4.63e-04 Number of triplets: 1688 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.250 ( 7.872 4.963 5.810) 10.971 2.730 ( -7.103 8.569 8.221) 13.837 4.591 ( -0.742 -0.756 10.958) 11.009 7.895 ( 0.681 0.910 -0.868) 1.430 8.019 ( -1.636 3.559 -2.539) 4.668 9.020 ( 4.280 -13.464 -3.798) 14.629 ======================= Grid point 313 (92/120) ======================= q-point: ( 0.60 0.33 0.07) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 7.40e-04 4.63e-04 Number of triplets: 1688 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.257 ( 9.936 3.944 4.213) 11.490 2.957 ( -3.516 3.373 8.944) 10.185 4.663 ( 0.495 -1.752 3.802) 4.215 7.891 ( 0.672 1.337 -0.739) 1.669 8.043 ( -0.879 3.228 -2.308) 4.065 8.811 ( 1.938 -10.359 -2.462) 10.822 ======================= Grid point 314 (93/120) ======================= q-point: (-0.33 0.33 0.07) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 7.40e-04 4.63e-04 Number of triplets: 1688 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.205 ( 12.240 2.227 2.231) 12.639 3.072 ( 0.301 -2.447 6.876) 7.305 4.622 ( 3.563 -3.954 -1.012) 5.418 7.895 ( 0.077 1.531 -0.467) 1.603 8.066 ( -0.077 3.549 -1.078) 3.710 8.703 ( -2.007 -4.974 -1.168) 5.489 ======================= Grid point 315 (94/120) ======================= q-point: (-0.27 0.33 0.07) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 7.40e-04 4.63e-04 Number of triplets: 904 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.082 ( 14.342 0.502 -0.000) 14.351 3.038 ( 3.346 -7.362 0.000) 8.086 4.490 ( 7.374 -6.512 -0.000) 9.838 7.915 ( -1.288 1.287 0.000) 1.821 8.099 ( 0.419 3.401 -0.000) 3.427 8.718 ( -5.278 1.286 0.000) 5.432 ======================= Grid point 326 (95/120) ======================= q-point: ( 0.47 0.40 0.07) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 7.40e-04 4.63e-04 Number of triplets: 904 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.253 ( 0.000 5.773 4.734) 7.466 2.304 ( 0.000 10.184 3.768) 10.859 4.641 ( 0.000 -2.461 16.090) 16.277 7.893 ( 0.000 0.554 -0.442) 0.709 7.915 ( 0.000 2.482 -1.444) 2.871 9.378 ( -0.000 -10.199 -3.895) 10.918 ======================= Grid point 327 (96/120) ======================= q-point: ( 0.53 0.40 0.07) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 7.40e-04 4.63e-04 Number of triplets: 1688 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.314 ( 7.122 7.242 3.254) 10.666 2.559 ( -10.830 12.490 3.461) 16.890 4.749 ( 1.041 -3.706 10.274) 10.971 7.889 ( 1.232 0.955 -0.387) 1.606 7.939 ( -1.793 2.616 -1.574) 3.540 9.184 ( 3.479 -13.345 -2.680) 14.049 ======================= Grid point 328 (97/120) ======================= q-point: ( 0.60 0.40 0.07) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 7.40e-04 4.63e-04 Number of triplets: 1688 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.335 ( 8.437 6.515 1.863) 10.822 2.854 ( -10.419 10.778 2.791) 15.248 4.766 ( 2.083 -4.395 4.217) 6.437 7.882 ( 1.437 1.326 -0.303) 1.979 7.972 ( -1.635 2.737 -1.245) 3.423 8.963 ( 4.046 -13.492 -1.252) 14.141 ======================= Grid point 329 (98/120) ======================= q-point: (-0.33 0.40 0.07) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 7.40e-04 4.63e-04 Number of triplets: 904 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.305 ( 10.241 4.625 -0.000) 11.237 3.060 ( -6.062 4.958 0.000) 7.831 4.707 ( 3.056 -4.462 0.000) 5.408 7.882 ( 1.146 1.631 -0.000) 1.993 8.013 ( -0.982 3.288 -0.000) 3.432 8.784 ( 1.748 -10.474 0.000) 10.619 ======================= Grid point 342 (99/120) ======================= q-point: ( 0.53 0.47 0.07) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 7.40e-04 4.63e-04 Number of triplets: 904 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.319 ( 0.000 7.091 1.365) 7.221 2.360 ( -0.000 10.494 1.218) 10.564 4.890 ( -0.000 -3.437 5.746) 6.695 7.889 ( 0.000 0.868 -0.123) 0.876 7.891 ( -0.000 1.157 -0.520) 1.269 9.316 ( 0.000 -10.058 -1.453) 10.163 ======================= Grid point 343 (100/120) ======================= q-point: (-0.40 -0.53 0.07) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 7.40e-04 4.63e-04 Number of triplets: 904 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.350 ( 7.322 7.962 -0.000) 10.817 2.598 ( -11.591 13.193 -0.000) 17.562 4.867 ( 1.509 -4.644 0.000) 4.884 7.884 ( 1.471 1.091 -0.000) 1.832 7.921 ( -1.730 1.857 -0.000) 2.538 9.153 ( 3.401 -13.241 0.000) 13.671 ======================= Grid point 523 (101/120) ======================= q-point: ( 0.40 0.27 0.13) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 7.40e-04 4.63e-04 Number of triplets: 904 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.763 ( 0.000 -3.135 18.680) 18.941 2.343 ( 0.000 16.213 8.126) 18.136 3.761 ( 0.000 10.340 22.304) 24.584 7.986 ( -0.000 0.962 -3.758) 3.879 8.096 ( 0.000 3.883 -1.345) 4.109 9.305 ( -0.000 -14.609 -5.731) 15.693 ======================= Grid point 524 (102/120) ======================= q-point: ( 0.47 0.27 0.13) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 7.40e-04 4.63e-04 Number of triplets: 1688 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.933 ( 1.577 -2.228 17.772) 17.980 2.554 ( 7.075 13.222 7.657) 16.838 4.127 ( -6.643 9.022 15.928) 19.474 7.955 ( -0.222 0.400 -2.940) 2.976 8.121 ( -0.080 2.542 -1.011) 2.737 9.070 ( 0.803 -13.443 -6.368) 14.897 ======================= Grid point 525 (103/120) ======================= q-point: ( 0.53 0.27 0.13) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 7.40e-04 4.63e-04 Number of triplets: 1688 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.065 ( 4.885 -1.400 15.545) 16.355 2.666 ( 11.154 8.243 9.736) 16.945 4.443 ( -8.058 6.799 8.495) 13.539 7.936 ( -0.637 0.168 -1.893) 2.005 8.130 ( 0.466 0.830 -0.357) 1.017 8.863 ( -0.659 -9.338 -6.788) 11.563 ======================= Grid point 526 (104/120) ======================= q-point: ( 0.60 0.27 0.13) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 7.40e-04 4.63e-04 Number of triplets: 1688 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.135 ( 8.683 -0.475 12.368) 15.119 2.715 ( 12.563 2.762 11.872) 17.504 4.627 ( -4.835 2.603 1.257) 5.634 7.929 ( -0.882 0.069 -1.193) 1.486 8.126 ( 0.683 0.027 0.348) 0.767 8.740 ( -3.422 -3.313 -5.889) 7.574 ======================= Grid point 539 (105/120) ======================= q-point: ( 0.47 0.33 0.13) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 7.40e-04 4.63e-04 Number of triplets: 904 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.141 ( 0.000 0.763 14.510) 14.530 2.490 ( 0.000 14.774 5.254) 15.680 4.223 ( 0.000 3.360 18.615) 18.916 7.924 ( -0.000 0.436 -1.623) 1.681 8.055 ( 0.000 4.861 -2.278) 5.368 9.178 ( -0.000 -15.538 -5.470) 16.473 ======================= Grid point 540 (106/120) ======================= q-point: ( 0.53 0.33 0.13) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 7.40e-04 4.63e-04 Number of triplets: 1688 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.284 ( 5.150 1.937 12.800) 13.933 2.705 ( -0.237 11.519 6.093) 13.034 4.446 ( -2.526 2.478 12.317) 12.816 7.916 ( 0.101 0.425 -0.698) 0.823 8.084 ( -0.349 4.297 -2.349) 4.909 8.935 ( 0.915 -14.877 -5.376) 15.845 ======================= Grid point 541 (107/120) ======================= q-point: ( 0.60 0.33 0.13) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 7.40e-04 4.63e-04 Number of triplets: 1688 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.354 ( 9.720 3.001 9.703) 14.058 2.875 ( 1.516 4.752 8.524) 9.876 4.597 ( -2.328 1.157 5.262) 5.869 7.915 ( 0.308 0.607 -0.243) 0.723 8.105 ( 0.136 3.552 -1.772) 3.972 8.730 ( -1.043 -10.667 -4.680) 11.695 ======================= Grid point 542 (108/120) ======================= q-point: (-0.33 0.33 0.13) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 7.40e-04 4.63e-04 Number of triplets: 1688 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.350 ( 13.319 3.121 6.444) 15.121 2.959 ( 3.335 -2.529 8.902) 9.837 4.629 ( 1.149 -1.464 -0.694) 1.987 7.916 ( 0.311 0.597 -0.201) 0.702 8.122 ( 0.665 2.667 -0.600) 2.813 8.635 ( -4.478 -3.265 -3.210) 6.405 ======================= Grid point 543 (109/120) ======================= q-point: (-0.27 0.33 0.13) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 7.40e-04 4.63e-04 Number of triplets: 1688 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.270 ( 16.121 2.639 3.080) 16.624 2.940 ( 3.855 -8.790 6.007) 11.323 4.528 ( 6.675 -4.310 -2.996) 8.491 7.918 ( -0.300 0.377 -0.225) 0.532 8.135 ( 0.296 0.825 0.131) 0.887 8.687 ( -6.669 5.294 -1.246) 8.606 ======================= Grid point 544 (110/120) ======================= q-point: (-0.20 0.33 0.13) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 7.40e-04 4.63e-04 Number of triplets: 904 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.122 ( 17.766 2.106 -0.000) 17.890 2.807 ( 4.349 -12.774 0.000) 13.494 4.338 ( 12.191 -6.504 -0.000) 13.818 7.929 ( -1.607 0.103 0.000) 1.610 8.135 ( -0.571 -1.282 0.000) 1.403 8.855 ( -6.835 11.397 -0.000) 13.289 ======================= Grid point 555 (111/120) ======================= q-point: ( 0.53 0.40 0.13) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 7.40e-04 4.63e-04 Number of triplets: 904 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.399 ( 0.000 6.054 8.251) 10.234 2.589 ( -0.000 13.935 3.668) 14.409 4.583 ( -0.000 -2.127 13.120) 13.291 7.908 ( 0.000 0.691 -0.037) 0.692 7.996 ( -0.000 4.626 -2.855) 5.436 9.070 ( 0.000 -16.159 -3.918) 16.627 ======================= Grid point 556 (112/120) ======================= q-point: ( 0.60 0.40 0.13) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 7.40e-04 4.63e-04 Number of triplets: 1688 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.492 ( 9.351 7.222 5.856) 13.187 2.825 ( -6.884 10.338 4.251) 13.128 4.670 ( 0.144 -2.824 7.238) 7.771 7.914 ( 0.943 1.004 0.249) 1.400 8.023 ( -0.710 4.985 -2.630) 5.681 8.842 ( 0.749 -15.838 -2.760) 16.094 ======================= Grid point 557 (113/120) ======================= q-point: ( 0.67 0.40 0.13) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 7.40e-04 4.63e-04 Number of triplets: 1688 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.496 ( 12.758 6.654 3.070) 14.713 3.020 ( -4.736 3.319 3.647) 6.837 4.678 ( 1.502 -3.108 1.875) 3.928 7.916 ( 1.323 1.176 0.137) 1.775 8.064 ( -0.153 5.451 -1.333) 5.614 8.662 ( -1.492 -11.783 -1.412) 11.961 ======================= Grid point 558 (114/120) ======================= q-point: (-0.27 0.40 0.13) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 7.40e-04 4.63e-04 Number of triplets: 904 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.422 ( 14.995 4.805 -0.000) 15.746 3.067 ( -0.695 -4.307 0.000) 4.362 4.617 ( 4.051 -3.350 -0.000) 5.257 7.914 ( 0.949 0.851 -0.000) 1.275 8.112 ( 0.610 4.256 -0.000) 4.299 8.600 ( -4.952 -3.726 0.000) 6.197 ======================= Grid point 571 (115/120) ======================= q-point: ( 0.60 0.47 0.13) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 7.40e-04 4.63e-04 Number of triplets: 904 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.516 ( -0.000 9.439 2.448) 9.751 2.650 ( 0.000 13.835 1.526) 13.918 4.791 ( -0.000 -4.965 4.908) 6.981 7.913 ( 0.000 1.151 0.260) 1.180 7.942 ( -0.000 3.665 -1.538) 3.975 9.010 ( 0.000 -16.241 -1.350) 16.297 ======================= Grid point 572 (116/120) ======================= q-point: (-0.33 -0.53 0.13) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 7.40e-04 4.63e-04 Number of triplets: 904 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.556 ( 10.798 9.191 -0.000) 14.180 2.876 ( -9.145 10.306 -0.000) 13.778 4.754 ( 1.066 -4.886 0.000) 5.001 7.918 ( 1.490 1.469 -0.000) 2.092 7.989 ( -1.010 4.799 -0.000) 4.904 8.812 ( 0.635 -16.017 0.000) 16.029 ======================= Grid point 785 (117/120) ======================= q-point: ( 0.60 0.40 0.20) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 7.40e-04 4.63e-04 Number of triplets: 904 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.478 ( -0.000 0.456 13.286) 13.294 2.883 ( -0.000 11.440 2.498) 11.709 4.567 ( -0.000 0.861 8.104) 8.150 7.920 ( 0.000 0.241 0.456) 0.516 8.106 ( -0.000 4.328 -1.948) 4.746 8.718 ( 0.000 -13.173 -4.989) 14.087 ======================= Grid point 786 (118/120) ======================= q-point: ( 0.67 0.40 0.20) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 7.40e-04 4.63e-04 Number of triplets: 1688 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.581 ( 6.081 -0.054 10.703) 12.310 2.999 ( 0.485 4.772 1.435) 5.007 4.639 ( 0.044 0.215 3.278) 3.285 7.927 ( 0.436 0.103 0.781) 0.900 8.132 ( 0.173 2.349 -0.554) 2.420 8.561 ( -1.808 -5.890 -4.038) 7.367 ======================= Grid point 801 (119/120) ======================= q-point: ( 0.67 0.47 0.20) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 7.40e-04 4.63e-04 Number of triplets: 904 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.691 ( -0.000 5.073 5.157) 7.234 2.918 ( 0.000 8.903 0.644) 8.926 4.694 ( -0.000 -3.036 2.986) 4.259 7.934 ( 0.000 0.653 0.525) 0.838 8.061 ( -0.000 6.569 -1.482) 6.734 8.644 ( 0.000 -14.590 -1.563) 14.673 ======================= Grid point 802 (120/120) ======================= q-point: (-0.27 0.47 0.20) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 7.40e-04 4.63e-04 Number of triplets: 904 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.710 ( 9.203 3.529 -0.000) 9.857 3.011 ( -3.608 1.045 0.000) 3.757 4.676 ( 1.252 -1.561 0.000) 2.001 7.938 ( 0.783 0.345 -0.000) 0.856 8.122 ( 0.197 4.463 -0.000) 4.467 8.516 ( -2.108 -6.880 0.000) 7.196 =================== 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 10.0 359.231 359.231 359.231 -0.000 -0.000 0.000 3/20250 20.0 192.202 192.202 192.202 -0.000 -0.000 0.000 3/20250 30.0 154.152 154.152 154.152 -0.000 -0.000 0.000 3/20250 40.0 131.121 131.121 131.121 -0.000 0.000 0.000 3/20250 50.0 112.098 112.098 112.098 -0.000 0.000 0.000 3/20250 60.0 95.778 95.778 95.778 -0.000 0.000 0.000 3/20250 70.0 82.262 82.262 82.262 -0.000 0.000 0.000 3/20250 80.0 71.447 71.447 71.447 -0.000 0.000 0.000 3/20250 90.0 62.892 62.892 62.892 -0.000 0.000 0.000 3/20250 100.0 56.089 56.089 56.089 -0.000 0.000 0.000 3/20250 110.0 50.605 50.605 50.605 -0.000 0.000 0.000 3/20250 120.0 46.116 46.116 46.116 -0.000 0.000 0.000 3/20250 130.0 42.382 42.382 42.382 -0.000 0.000 0.000 3/20250 140.0 39.232 39.232 39.232 -0.000 0.000 0.000 3/20250 150.0 36.539 36.539 36.539 -0.000 0.000 0.000 3/20250 160.0 34.210 34.210 34.210 -0.000 0.000 0.000 3/20250 170.0 32.175 32.175 32.175 -0.000 0.000 0.000 3/20250 180.0 30.382 30.382 30.382 -0.000 0.000 0.000 3/20250 190.0 28.788 28.788 28.788 -0.000 0.000 0.000 3/20250 200.0 27.361 27.361 27.361 -0.000 0.000 0.000 3/20250 210.0 26.076 26.076 26.076 -0.000 0.000 0.000 3/20250 220.0 24.912 24.912 24.912 -0.000 0.000 0.000 3/20250 230.0 23.852 23.852 23.852 -0.000 0.000 0.000 3/20250 240.0 22.883 22.883 22.883 -0.000 0.000 0.000 3/20250 250.0 21.992 21.992 21.992 -0.000 0.000 0.000 3/20250 260.0 21.171 21.171 21.171 -0.000 0.000 0.000 3/20250 270.0 20.412 20.412 20.412 -0.000 0.000 0.000 3/20250 280.0 19.707 19.707 19.707 -0.000 0.000 0.000 3/20250 290.0 19.051 19.051 19.051 -0.000 0.000 0.000 3/20250 300.0 18.439 18.439 18.439 -0.000 0.000 0.000 3/20250 310.0 17.866 17.866 17.866 -0.000 0.000 0.000 3/20250 320.0 17.329 17.329 17.329 -0.000 0.000 0.000 3/20250 330.0 16.824 16.824 16.824 -0.000 0.000 0.000 3/20250 340.0 16.348 16.348 16.348 -0.000 0.000 0.000 3/20250 350.0 15.900 15.900 15.900 -0.000 0.000 0.000 3/20250 360.0 15.476 15.476 15.476 -0.000 0.000 0.000 3/20250 370.0 15.074 15.074 15.074 -0.000 0.000 0.000 3/20250 380.0 14.694 14.694 14.694 -0.000 0.000 0.000 3/20250 390.0 14.332 14.332 14.332 -0.000 0.000 0.000 3/20250 400.0 13.989 13.989 13.989 -0.000 0.000 0.000 3/20250 410.0 13.661 13.661 13.661 -0.000 0.000 0.000 3/20250 420.0 13.349 13.349 13.349 -0.000 0.000 0.000 3/20250 430.0 13.052 13.052 13.052 -0.000 0.000 0.000 3/20250 440.0 12.767 12.767 12.767 -0.000 0.000 0.000 3/20250 450.0 12.495 12.495 12.495 -0.000 0.000 0.000 3/20250 460.0 12.235 12.235 12.235 -0.000 0.000 0.000 3/20250 470.0 11.985 11.985 11.985 -0.000 0.000 0.000 3/20250 480.0 11.745 11.745 11.745 -0.000 0.000 0.000 3/20250 490.0 11.515 11.515 11.515 -0.000 0.000 0.000 3/20250 500.0 11.294 11.294 11.294 -0.000 0.000 0.000 3/20250 510.0 11.082 11.082 11.082 -0.000 0.000 0.000 3/20250 520.0 10.877 10.877 10.877 -0.000 0.000 0.000 3/20250 530.0 10.680 10.680 10.680 -0.000 0.000 0.000 3/20250 540.0 10.490 10.490 10.490 -0.000 0.000 0.000 3/20250 550.0 10.307 10.307 10.307 -0.000 0.000 0.000 3/20250 560.0 10.130 10.130 10.130 -0.000 0.000 0.000 3/20250 570.0 9.959 9.959 9.959 -0.000 0.000 0.000 3/20250 580.0 9.794 9.794 9.794 -0.000 0.000 0.000 3/20250 590.0 9.635 9.635 9.635 -0.000 0.000 0.000 3/20250 600.0 9.480 9.480 9.480 -0.000 0.000 0.000 3/20250 610.0 9.331 9.331 9.331 -0.000 0.000 0.000 3/20250 620.0 9.186 9.186 9.186 -0.000 0.000 0.000 3/20250 630.0 9.045 9.045 9.045 -0.000 0.000 0.000 3/20250 640.0 8.909 8.909 8.909 -0.000 0.000 0.000 3/20250 650.0 8.777 8.777 8.777 -0.000 0.000 0.000 3/20250 660.0 8.649 8.649 8.649 -0.000 0.000 0.000 3/20250 670.0 8.525 8.525 8.525 -0.000 0.000 0.000 3/20250 680.0 8.404 8.404 8.404 -0.000 0.000 0.000 3/20250 690.0 8.287 8.287 8.287 -0.000 0.000 0.000 3/20250 700.0 8.173 8.173 8.173 -0.000 0.000 0.000 3/20250 710.0 8.062 8.062 8.062 -0.000 0.000 0.000 3/20250 720.0 7.954 7.954 7.954 -0.000 0.000 0.000 3/20250 730.0 7.849 7.849 7.849 -0.000 0.000 0.000 3/20250 740.0 7.746 7.746 7.746 -0.000 0.000 0.000 3/20250 750.0 7.646 7.646 7.646 -0.000 0.000 0.000 3/20250 760.0 7.549 7.549 7.549 -0.000 0.000 0.000 3/20250 770.0 7.455 7.455 7.455 -0.000 0.000 0.000 3/20250 780.0 7.362 7.362 7.362 -0.000 0.000 0.000 3/20250 790.0 7.272 7.272 7.272 -0.000 0.000 0.000 3/20250 800.0 7.184 7.184 7.184 -0.000 0.000 0.000 3/20250 810.0 7.099 7.099 7.099 -0.000 0.000 0.000 3/20250 820.0 7.015 7.015 7.015 -0.000 0.000 0.000 3/20250 830.0 6.933 6.933 6.933 -0.000 0.000 0.000 3/20250 840.0 6.853 6.853 6.853 -0.000 0.000 0.000 3/20250 850.0 6.775 6.775 6.775 -0.000 0.000 0.000 3/20250 860.0 6.699 6.699 6.699 -0.000 0.000 0.000 3/20250 870.0 6.625 6.625 6.625 -0.000 0.000 0.000 3/20250 880.0 6.552 6.552 6.552 -0.000 0.000 0.000 3/20250 890.0 6.481 6.481 6.481 -0.000 0.000 0.000 3/20250 900.0 6.411 6.411 6.411 -0.000 0.000 0.000 3/20250 910.0 6.343 6.343 6.343 -0.000 0.000 0.000 3/20250 920.0 6.276 6.276 6.276 -0.000 0.000 0.000 3/20250 930.0 6.210 6.210 6.210 -0.000 0.000 0.000 3/20250 940.0 6.146 6.146 6.146 -0.000 0.000 0.000 3/20250 950.0 6.084 6.084 6.084 -0.000 0.000 0.000 3/20250 960.0 6.022 6.022 6.022 -0.000 0.000 0.000 3/20250 970.0 5.962 5.962 5.962 -0.000 0.000 0.000 3/20250 980.0 5.903 5.903 5.903 -0.000 0.000 0.000 3/20250 990.0 5.845 5.845 5.845 -0.000 0.000 0.000 3/20250 1000.0 5.788 5.788 5.788 -0.000 0.000 0.000 3/20250 Thermal conductivity related properties were written into "kappa-m151515.hdf5". Summary of calculation was written in "phono3py.yaml". -------------------------[time 2026-01-08 00:13:00]------------------------- _ ___ _ __ __| | / _ \ '_ \ / _` | | __/ | | | (_| | \___|_| |_|\__,_|