----------------------------- ------- calculate fc2 ------- ----------------------------- _ _ __ | |__ ___ _ __ ___ _ __ _ _ | '_ \| '_ \ / _ \| '_ \ / _ \ | '_ \| | | | | |_) | | | | (_) | | | | (_) || |_) | |_| | | .__/|_| |_|\___/|_| |_|\___(_) .__/ \__, | |_| |_| |___/ 2.47.1 -------------------------[time 2026-01-07 19:04:48]------------------------- Compiled with OpenMP support (max 48 threads). Running in phonopy.load mode. Python version 3.14.2 Spglib version 2.6.1 Crystal structure was read from "phonopy_mlp_eval_fc2_dataset.yaml.xz". Unit of length: angstrom Settings: Supercell: [2 2 2] Primitive matrix: [0. 0.5 0.5] [0.5 0. 0.5] [0.5 0.5 0. ] Spacegroup: F-43m (216) Number of symmetry operations in supercell: 768 ------------------------------ primitive cell ------------------------------ Lattice vectors: a 0.000000000000000 3.032793045000000 3.032793045000000 b 3.032793045000000 0.000000000000000 3.032793045000000 c 3.032793045000000 3.032793045000000 0.000000000000000 Atomic positions (fractional): *1 Zn 0.00000000000000 0.00000000000000 0.00000000000000 65.380 *2 Te 0.75000000000000 0.75000000000000 0.75000000000000 127.600 -------------------------------- unit cell --------------------------------- Lattice vectors: a 6.065586090000000 0.000000000000000 0.000000000000000 b 0.000000000000000 6.065586090000000 0.000000000000000 c 0.000000000000000 0.000000000000000 6.065586090000000 Atomic positions (fractional): *1 Zn 0.00000000000000 0.00000000000000 0.00000000000000 65.380 > 1 2 Zn 0.00000000000000 0.50000000000000 0.50000000000000 65.380 > 1 3 Zn 0.50000000000000 0.00000000000000 0.50000000000000 65.380 > 1 4 Zn 0.50000000000000 0.50000000000000 0.00000000000000 65.380 > 1 *5 Te 0.25000000000000 0.25000000000000 0.75000000000000 127.600 > 2 6 Te 0.25000000000000 0.75000000000000 0.25000000000000 127.600 > 2 7 Te 0.75000000000000 0.25000000000000 0.25000000000000 127.600 > 2 8 Te 0.75000000000000 0.75000000000000 0.75000000000000 127.600 > 2 -------------------------------- super cell -------------------------------- Lattice vectors: a 12.131172180000000 0.000000000000000 0.000000000000000 b 0.000000000000000 12.131172180000000 0.000000000000000 c 0.000000000000000 0.000000000000000 12.131172180000000 Atomic positions (fractional): *1 Zn 0.00000000000000 0.00000000000000 0.00000000000000 65.380 > 1 2 Zn 0.50000000000000 0.00000000000000 0.00000000000000 65.380 > 1 3 Zn 0.00000000000000 0.50000000000000 0.00000000000000 65.380 > 1 4 Zn 0.50000000000000 0.50000000000000 0.00000000000000 65.380 > 1 5 Zn 0.00000000000000 0.00000000000000 0.50000000000000 65.380 > 1 6 Zn 0.50000000000000 0.00000000000000 0.50000000000000 65.380 > 1 7 Zn 0.00000000000000 0.50000000000000 0.50000000000000 65.380 > 1 8 Zn 0.50000000000000 0.50000000000000 0.50000000000000 65.380 > 1 9 Zn 0.00000000000000 0.25000000000000 0.25000000000000 65.380 > 1 10 Zn 0.50000000000000 0.25000000000000 0.25000000000000 65.380 > 1 11 Zn 0.00000000000000 0.75000000000000 0.25000000000000 65.380 > 1 12 Zn 0.50000000000000 0.75000000000000 0.25000000000000 65.380 > 1 13 Zn 0.00000000000000 0.25000000000000 0.75000000000000 65.380 > 1 14 Zn 0.50000000000000 0.25000000000000 0.75000000000000 65.380 > 1 15 Zn 0.00000000000000 0.75000000000000 0.75000000000000 65.380 > 1 16 Zn 0.50000000000000 0.75000000000000 0.75000000000000 65.380 > 1 17 Zn 0.25000000000000 0.00000000000000 0.25000000000000 65.380 > 1 18 Zn 0.75000000000000 0.00000000000000 0.25000000000000 65.380 > 1 19 Zn 0.25000000000000 0.50000000000000 0.25000000000000 65.380 > 1 20 Zn 0.75000000000000 0.50000000000000 0.25000000000000 65.380 > 1 21 Zn 0.25000000000000 0.00000000000000 0.75000000000000 65.380 > 1 22 Zn 0.75000000000000 0.00000000000000 0.75000000000000 65.380 > 1 23 Zn 0.25000000000000 0.50000000000000 0.75000000000000 65.380 > 1 24 Zn 0.75000000000000 0.50000000000000 0.75000000000000 65.380 > 1 25 Zn 0.25000000000000 0.25000000000000 0.00000000000000 65.380 > 1 26 Zn 0.75000000000000 0.25000000000000 0.00000000000000 65.380 > 1 27 Zn 0.25000000000000 0.75000000000000 0.00000000000000 65.380 > 1 28 Zn 0.75000000000000 0.75000000000000 0.00000000000000 65.380 > 1 29 Zn 0.25000000000000 0.25000000000000 0.50000000000000 65.380 > 1 30 Zn 0.75000000000000 0.25000000000000 0.50000000000000 65.380 > 1 31 Zn 0.25000000000000 0.75000000000000 0.50000000000000 65.380 > 1 32 Zn 0.75000000000000 0.75000000000000 0.50000000000000 65.380 > 1 *33 Te 0.12500000000000 0.12500000000000 0.37500000000000 127.600 > 2 34 Te 0.62500000000000 0.12500000000000 0.37500000000000 127.600 > 2 35 Te 0.12500000000000 0.62500000000000 0.37500000000000 127.600 > 2 36 Te 0.62500000000000 0.62500000000000 0.37500000000000 127.600 > 2 37 Te 0.12500000000000 0.12500000000000 0.87500000000000 127.600 > 2 38 Te 0.62500000000000 0.12500000000000 0.87500000000000 127.600 > 2 39 Te 0.12500000000000 0.62500000000000 0.87500000000000 127.600 > 2 40 Te 0.62500000000000 0.62500000000000 0.87500000000000 127.600 > 2 41 Te 0.12500000000000 0.37500000000000 0.12500000000000 127.600 > 2 42 Te 0.62500000000000 0.37500000000000 0.12500000000000 127.600 > 2 43 Te 0.12500000000000 0.87500000000000 0.12500000000000 127.600 > 2 44 Te 0.62500000000000 0.87500000000000 0.12500000000000 127.600 > 2 45 Te 0.12500000000000 0.37500000000000 0.62500000000000 127.600 > 2 46 Te 0.62500000000000 0.37500000000000 0.62500000000000 127.600 > 2 47 Te 0.12500000000000 0.87500000000000 0.62500000000000 127.600 > 2 48 Te 0.62500000000000 0.87500000000000 0.62500000000000 127.600 > 2 49 Te 0.37500000000000 0.12500000000000 0.12500000000000 127.600 > 2 50 Te 0.87500000000000 0.12500000000000 0.12500000000000 127.600 > 2 51 Te 0.37500000000000 0.62500000000000 0.12500000000000 127.600 > 2 52 Te 0.87500000000000 0.62500000000000 0.12500000000000 127.600 > 2 53 Te 0.37500000000000 0.12500000000000 0.62500000000000 127.600 > 2 54 Te 0.87500000000000 0.12500000000000 0.62500000000000 127.600 > 2 55 Te 0.37500000000000 0.62500000000000 0.62500000000000 127.600 > 2 56 Te 0.87500000000000 0.62500000000000 0.62500000000000 127.600 > 2 57 Te 0.37500000000000 0.37500000000000 0.37500000000000 127.600 > 2 58 Te 0.87500000000000 0.37500000000000 0.37500000000000 127.600 > 2 59 Te 0.37500000000000 0.87500000000000 0.37500000000000 127.600 > 2 60 Te 0.87500000000000 0.87500000000000 0.37500000000000 127.600 > 2 61 Te 0.37500000000000 0.37500000000000 0.87500000000000 127.600 > 2 62 Te 0.87500000000000 0.37500000000000 0.87500000000000 127.600 > 2 63 Te 0.37500000000000 0.87500000000000 0.87500000000000 127.600 > 2 64 Te 0.87500000000000 0.87500000000000 0.87500000000000 127.600 > 2 ---------------------------------------------------------------------------- NAC parameters were read from "phonopy_mlp_eval_fc2_dataset.yaml.xz". --------------------------- Dielectric constant ---------------------------- 9.2499411 0.0000000 0.0000000 0.0000000 9.2499411 0.0000000 0.0000000 0.0000000 9.2499411 -------------------------- Born effective charges -------------------------- 1 Zn 1.9712842 0.0000000 0.0000000 0.0000000 1.9712842 0.0000000 0.0000000 0.0000000 1.9712842 2 Te -1.9712842 0.0000000 0.0000000 0.0000000 -1.9712842 0.0000000 0.0000000 0.0000000 -1.9712842 ---------------------------------------------------------------------------- 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): 0.003 Solver_block: 80 / 80 - Time: 0.009 Solver: Calculate X.T @ X and X.T @ y (disp @ compr @ eigvecs).T @ (disp @ compr @ eigvecs): 0.011 --------------------------------- Symfc end -------------------------------- Max drift of force constants: -0.00000000 (zz) -0.00000000 (zz) Permutation basis: 192/192 Permutation basis: 852/852 Construct permutation basis matrix. Finding block diagonal structure in projector. Using scipy connected_components. Rank of projector: 42 Number of blocks in projector: 42 Finding block diagonal structure in projector. Using scipy connected_components. Number of blocks in projector (Sum rule): 2 --- Eigsh_solver_block: 1 / 2 --- Block_size: 26 Use standard eigh solver. --- Eigsh_solver_block: 2 / 2 --- Block_size: 16 Use standard eigh solver. Tree of FC basis block matrices: - (42, 40), data: False |-- (16, 16), data: True |-- (26, 24), data: True Max drift after symmetrization by symfc projector: -0.00000000 (yy) -0.00000000 (yy) Force constants are written into "force_constants.hdf5". ---------------------------------------------------------------------------- One of the following run modes may be specified for phonon calculations. - Mesh sampling (MESH, --mesh) - Q-points (QPOINTS, --qpoints) - Band structure (BAND, --band) - Animation (ANIME, --anime) - Modulation (MODULATION, --modulation) - Characters of Irreps (IRREPS, --irreps) - Create displacements (CREATE_DISPLACEMENTS, -d) ---------------------------------------------------------------------------- Summary of calculation was written in "phonopy.yaml". -------------------------[time 2026-01-07 19:04:51]------------------------- _ ___ _ __ __| | / _ \ '_ \ / _` | | __/ | | | (_| | \___|_| |_|\__,_| ---------------------------- ------ calculate fc3 ------- ---------------------------- _ _____ _ __ | |__ ___ _ __ ___|___ / _ __ _ _ | '_ \| '_ \ / _ \| '_ \ / _ \ |_ \| '_ \| | | | | |_) | | | | (_) | | | | (_) |__) | |_) | |_| | | .__/|_| |_|\___/|_| |_|\___/____/| .__/ \__, | |_| |_| |___/ 3.23.0 -------------------------[time 2026-01-07 19:04:51]------------------------- Compiled with OpenMP support (max 48 threads). Running in phono3py.load mode. Python version 3.14.2 Spglib version 2.6.1 ----------------------------- General settings ----------------------------- Run mode: force constants HDF5 data compression filter: gzip Crystal structure was read from "phono3py_mlp_eval_fc3_disp.yaml.xz". Supercell (dim): [2 2 2] Primitive matrix: [0. 0.5 0.5] [0.5 0. 0.5] [0.5 0.5 0. ] Spacegroup: F-43m (216) ------------------------------ primitive cell ------------------------------ Lattice vectors: a 0.000000000000000 3.032793045000000 3.032793045000000 b 3.032793045000000 0.000000000000000 3.032793045000000 c 3.032793045000000 3.032793045000000 0.000000000000000 Atomic positions (fractional): 1 Zn 0.00000000000000 0.00000000000000 0.00000000000000 65.380 2 Te 0.75000000000000 0.75000000000000 0.75000000000000 127.600 -------------------------------- supercell --------------------------------- Lattice vectors: a 12.131172180000000 0.000000000000000 0.000000000000000 b 0.000000000000000 12.131172180000000 0.000000000000000 c 0.000000000000000 0.000000000000000 12.131172180000000 Atomic positions (fractional): 1 Zn 0.00000000000000 0.00000000000000 0.00000000000000 65.380 > 1 2 Zn 0.50000000000000 0.00000000000000 0.00000000000000 65.380 > 1 3 Zn 0.00000000000000 0.50000000000000 0.00000000000000 65.380 > 1 4 Zn 0.50000000000000 0.50000000000000 0.00000000000000 65.380 > 1 5 Zn 0.00000000000000 0.00000000000000 0.50000000000000 65.380 > 1 6 Zn 0.50000000000000 0.00000000000000 0.50000000000000 65.380 > 1 7 Zn 0.00000000000000 0.50000000000000 0.50000000000000 65.380 > 1 8 Zn 0.50000000000000 0.50000000000000 0.50000000000000 65.380 > 1 9 Zn 0.00000000000000 0.25000000000000 0.25000000000000 65.380 > 1 10 Zn 0.50000000000000 0.25000000000000 0.25000000000000 65.380 > 1 11 Zn 0.00000000000000 0.75000000000000 0.25000000000000 65.380 > 1 12 Zn 0.50000000000000 0.75000000000000 0.25000000000000 65.380 > 1 13 Zn 0.00000000000000 0.25000000000000 0.75000000000000 65.380 > 1 14 Zn 0.50000000000000 0.25000000000000 0.75000000000000 65.380 > 1 15 Zn 0.00000000000000 0.75000000000000 0.75000000000000 65.380 > 1 16 Zn 0.50000000000000 0.75000000000000 0.75000000000000 65.380 > 1 17 Zn 0.25000000000000 0.00000000000000 0.25000000000000 65.380 > 1 18 Zn 0.75000000000000 0.00000000000000 0.25000000000000 65.380 > 1 19 Zn 0.25000000000000 0.50000000000000 0.25000000000000 65.380 > 1 20 Zn 0.75000000000000 0.50000000000000 0.25000000000000 65.380 > 1 21 Zn 0.25000000000000 0.00000000000000 0.75000000000000 65.380 > 1 22 Zn 0.75000000000000 0.00000000000000 0.75000000000000 65.380 > 1 23 Zn 0.25000000000000 0.50000000000000 0.75000000000000 65.380 > 1 24 Zn 0.75000000000000 0.50000000000000 0.75000000000000 65.380 > 1 25 Zn 0.25000000000000 0.25000000000000 0.00000000000000 65.380 > 1 26 Zn 0.75000000000000 0.25000000000000 0.00000000000000 65.380 > 1 27 Zn 0.25000000000000 0.75000000000000 0.00000000000000 65.380 > 1 28 Zn 0.75000000000000 0.75000000000000 0.00000000000000 65.380 > 1 29 Zn 0.25000000000000 0.25000000000000 0.50000000000000 65.380 > 1 30 Zn 0.75000000000000 0.25000000000000 0.50000000000000 65.380 > 1 31 Zn 0.25000000000000 0.75000000000000 0.50000000000000 65.380 > 1 32 Zn 0.75000000000000 0.75000000000000 0.50000000000000 65.380 > 1 33 Te 0.12500000000000 0.12500000000000 0.37500000000000 127.600 > 33 34 Te 0.62500000000000 0.12500000000000 0.37500000000000 127.600 > 33 35 Te 0.12500000000000 0.62500000000000 0.37500000000000 127.600 > 33 36 Te 0.62500000000000 0.62500000000000 0.37500000000000 127.600 > 33 37 Te 0.12500000000000 0.12500000000000 0.87500000000000 127.600 > 33 38 Te 0.62500000000000 0.12500000000000 0.87500000000000 127.600 > 33 39 Te 0.12500000000000 0.62500000000000 0.87500000000000 127.600 > 33 40 Te 0.62500000000000 0.62500000000000 0.87500000000000 127.600 > 33 41 Te 0.12500000000000 0.37500000000000 0.12500000000000 127.600 > 33 42 Te 0.62500000000000 0.37500000000000 0.12500000000000 127.600 > 33 43 Te 0.12500000000000 0.87500000000000 0.12500000000000 127.600 > 33 44 Te 0.62500000000000 0.87500000000000 0.12500000000000 127.600 > 33 45 Te 0.12500000000000 0.37500000000000 0.62500000000000 127.600 > 33 46 Te 0.62500000000000 0.37500000000000 0.62500000000000 127.600 > 33 47 Te 0.12500000000000 0.87500000000000 0.62500000000000 127.600 > 33 48 Te 0.62500000000000 0.87500000000000 0.62500000000000 127.600 > 33 49 Te 0.37500000000000 0.12500000000000 0.12500000000000 127.600 > 33 50 Te 0.87500000000000 0.12500000000000 0.12500000000000 127.600 > 33 51 Te 0.37500000000000 0.62500000000000 0.12500000000000 127.600 > 33 52 Te 0.87500000000000 0.62500000000000 0.12500000000000 127.600 > 33 53 Te 0.37500000000000 0.12500000000000 0.62500000000000 127.600 > 33 54 Te 0.87500000000000 0.12500000000000 0.62500000000000 127.600 > 33 55 Te 0.37500000000000 0.62500000000000 0.62500000000000 127.600 > 33 56 Te 0.87500000000000 0.62500000000000 0.62500000000000 127.600 > 33 57 Te 0.37500000000000 0.37500000000000 0.37500000000000 127.600 > 33 58 Te 0.87500000000000 0.37500000000000 0.37500000000000 127.600 > 33 59 Te 0.37500000000000 0.87500000000000 0.37500000000000 127.600 > 33 60 Te 0.87500000000000 0.87500000000000 0.37500000000000 127.600 > 33 61 Te 0.37500000000000 0.37500000000000 0.87500000000000 127.600 > 33 62 Te 0.87500000000000 0.37500000000000 0.87500000000000 127.600 > 33 63 Te 0.37500000000000 0.87500000000000 0.87500000000000 127.600 > 33 64 Te 0.87500000000000 0.87500000000000 0.87500000000000 127.600 > 33 ---------------------------------------------------------------------------- NAC parameters were read from "phono3py_mlp_eval_fc3_disp.yaml.xz". --------------------------- Dielectric constant ---------------------------- 9.2499411 0.0000000 0.0000000 0.0000000 9.2499411 0.0000000 0.0000000 0.0000000 9.2499411 -------------------------- Born effective charges -------------------------- 1 Zn 1.9712842 0.0000000 0.0000000 0.0000000 1.9712842 0.0000000 0.0000000 0.0000000 1.9712842 2 Te -1.9712842 0.0000000 0.0000000 0.0000000 -1.9712842 0.0000000 0.0000000 0.0000000 -1.9712842 ---------------------------------------------------------------------------- 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: -0.00000012 (xyz) -0.00000012 (xyz) -0.00000012 (xyz) fc3 was written into "fc3.hdf5". Max drift of fc2: 0.00000000 (zz) 0.00000000 (zz) fc2 was written into "fc2.hdf5". --------------------------- Calculation settings --------------------------- Non-analytical term correction (NAC): True NAC unit conversion factor: 14.39965 BZ integration: Tetrahedron-method Temperatures: 0.0 300.0 Cutoff frequency: 0.01 Frequency conversion factor to THz: 15.63330 ----------- None of ph-ph interaction calculation was performed. ----------- Summary of calculation was written in "phono3py.yaml". -------------------------[time 2026-01-07 19:04:52]------------------------- _ ___ _ __ __| | / _ \ '_ \ / _` | | __/ | | | (_| | \___|_| |_|\__,_| ---------------------------- ------ calculate LTC ------- ---------------------------- _ _____ _ __ | |__ ___ _ __ ___|___ / _ __ _ _ | '_ \| '_ \ / _ \| '_ \ / _ \ |_ \| '_ \| | | | | |_) | | | | (_) | | | | (_) |__) | |_) | |_| | | .__/|_| |_|\___/|_| |_|\___/____/| .__/ \__, | |_| |_| |___/ 3.23.0 -------------------------[time 2026-01-07 19:04:53]------------------------- Compiled with OpenMP support (max 48 threads). Running in phono3py.load mode. Python version 3.14.2 Spglib version 2.6.1 ----------------------------- General settings ----------------------------- Run mode: conductivity-RTA HDF5 data compression filter: gzip Crystal structure was read from "phono3py.yaml". Supercell (dim): [2 2 2] Primitive matrix: [0. 0.5 0.5] [0.5 0. 0.5] [0.5 0.5 0. ] Spacegroup: F-43m (216) ------------------------------ primitive cell ------------------------------ Lattice vectors: a 0.000000000000000 3.032793045000000 3.032793045000000 b 3.032793045000000 0.000000000000000 3.032793045000000 c 3.032793045000000 3.032793045000000 0.000000000000000 Atomic positions (fractional): 1 Zn 0.00000000000000 0.00000000000000 0.00000000000000 65.380 2 Te 0.75000000000000 0.75000000000000 0.75000000000000 127.600 -------------------------------- supercell --------------------------------- Lattice vectors: a 12.131172180000000 0.000000000000000 0.000000000000000 b 0.000000000000000 12.131172180000000 0.000000000000000 c 0.000000000000000 0.000000000000000 12.131172180000000 Atomic positions (fractional): 1 Zn 0.00000000000000 0.00000000000000 0.00000000000000 65.380 > 1 2 Zn 0.50000000000000 0.00000000000000 0.00000000000000 65.380 > 1 3 Zn 0.00000000000000 0.50000000000000 0.00000000000000 65.380 > 1 4 Zn 0.50000000000000 0.50000000000000 0.00000000000000 65.380 > 1 5 Zn 0.00000000000000 0.00000000000000 0.50000000000000 65.380 > 1 6 Zn 0.50000000000000 0.00000000000000 0.50000000000000 65.380 > 1 7 Zn 0.00000000000000 0.50000000000000 0.50000000000000 65.380 > 1 8 Zn 0.50000000000000 0.50000000000000 0.50000000000000 65.380 > 1 9 Zn 0.00000000000000 0.25000000000000 0.25000000000000 65.380 > 1 10 Zn 0.50000000000000 0.25000000000000 0.25000000000000 65.380 > 1 11 Zn 0.00000000000000 0.75000000000000 0.25000000000000 65.380 > 1 12 Zn 0.50000000000000 0.75000000000000 0.25000000000000 65.380 > 1 13 Zn 0.00000000000000 0.25000000000000 0.75000000000000 65.380 > 1 14 Zn 0.50000000000000 0.25000000000000 0.75000000000000 65.380 > 1 15 Zn 0.00000000000000 0.75000000000000 0.75000000000000 65.380 > 1 16 Zn 0.50000000000000 0.75000000000000 0.75000000000000 65.380 > 1 17 Zn 0.25000000000000 0.00000000000000 0.25000000000000 65.380 > 1 18 Zn 0.75000000000000 0.00000000000000 0.25000000000000 65.380 > 1 19 Zn 0.25000000000000 0.50000000000000 0.25000000000000 65.380 > 1 20 Zn 0.75000000000000 0.50000000000000 0.25000000000000 65.380 > 1 21 Zn 0.25000000000000 0.00000000000000 0.75000000000000 65.380 > 1 22 Zn 0.75000000000000 0.00000000000000 0.75000000000000 65.380 > 1 23 Zn 0.25000000000000 0.50000000000000 0.75000000000000 65.380 > 1 24 Zn 0.75000000000000 0.50000000000000 0.75000000000000 65.380 > 1 25 Zn 0.25000000000000 0.25000000000000 0.00000000000000 65.380 > 1 26 Zn 0.75000000000000 0.25000000000000 0.00000000000000 65.380 > 1 27 Zn 0.25000000000000 0.75000000000000 0.00000000000000 65.380 > 1 28 Zn 0.75000000000000 0.75000000000000 0.00000000000000 65.380 > 1 29 Zn 0.25000000000000 0.25000000000000 0.50000000000000 65.380 > 1 30 Zn 0.75000000000000 0.25000000000000 0.50000000000000 65.380 > 1 31 Zn 0.25000000000000 0.75000000000000 0.50000000000000 65.380 > 1 32 Zn 0.75000000000000 0.75000000000000 0.50000000000000 65.380 > 1 33 Te 0.12500000000000 0.12500000000000 0.37500000000000 127.600 > 33 34 Te 0.62500000000000 0.12500000000000 0.37500000000000 127.600 > 33 35 Te 0.12500000000000 0.62500000000000 0.37500000000000 127.600 > 33 36 Te 0.62500000000000 0.62500000000000 0.37500000000000 127.600 > 33 37 Te 0.12500000000000 0.12500000000000 0.87500000000000 127.600 > 33 38 Te 0.62500000000000 0.12500000000000 0.87500000000000 127.600 > 33 39 Te 0.12500000000000 0.62500000000000 0.87500000000000 127.600 > 33 40 Te 0.62500000000000 0.62500000000000 0.87500000000000 127.600 > 33 41 Te 0.12500000000000 0.37500000000000 0.12500000000000 127.600 > 33 42 Te 0.62500000000000 0.37500000000000 0.12500000000000 127.600 > 33 43 Te 0.12500000000000 0.87500000000000 0.12500000000000 127.600 > 33 44 Te 0.62500000000000 0.87500000000000 0.12500000000000 127.600 > 33 45 Te 0.12500000000000 0.37500000000000 0.62500000000000 127.600 > 33 46 Te 0.62500000000000 0.37500000000000 0.62500000000000 127.600 > 33 47 Te 0.12500000000000 0.87500000000000 0.62500000000000 127.600 > 33 48 Te 0.62500000000000 0.87500000000000 0.62500000000000 127.600 > 33 49 Te 0.37500000000000 0.12500000000000 0.12500000000000 127.600 > 33 50 Te 0.87500000000000 0.12500000000000 0.12500000000000 127.600 > 33 51 Te 0.37500000000000 0.62500000000000 0.12500000000000 127.600 > 33 52 Te 0.87500000000000 0.62500000000000 0.12500000000000 127.600 > 33 53 Te 0.37500000000000 0.12500000000000 0.62500000000000 127.600 > 33 54 Te 0.87500000000000 0.12500000000000 0.62500000000000 127.600 > 33 55 Te 0.37500000000000 0.62500000000000 0.62500000000000 127.600 > 33 56 Te 0.87500000000000 0.62500000000000 0.62500000000000 127.600 > 33 57 Te 0.37500000000000 0.37500000000000 0.37500000000000 127.600 > 33 58 Te 0.87500000000000 0.37500000000000 0.37500000000000 127.600 > 33 59 Te 0.37500000000000 0.87500000000000 0.37500000000000 127.600 > 33 60 Te 0.87500000000000 0.87500000000000 0.37500000000000 127.600 > 33 61 Te 0.37500000000000 0.37500000000000 0.87500000000000 127.600 > 33 62 Te 0.87500000000000 0.37500000000000 0.87500000000000 127.600 > 33 63 Te 0.37500000000000 0.87500000000000 0.87500000000000 127.600 > 33 64 Te 0.87500000000000 0.87500000000000 0.87500000000000 127.600 > 33 ---------------------------------------------------------------------------- NAC parameters were read from "phono3py.yaml". --------------------------- Dielectric constant ---------------------------- 9.2499411 0.0000000 0.0000000 0.0000000 9.2499411 0.0000000 0.0000000 0.0000000 9.2499411 -------------------------- Born effective charges -------------------------- 1 Zn 1.9712842 0.0000000 0.0000000 0.0000000 1.9712842 0.0000000 0.0000000 0.0000000 1.9712842 2 Te -1.9712842 0.0000000 0.0000000 0.0000000 -1.9712842 0.0000000 0.0000000 0.0000000 -1.9712842 ---------------------------------------------------------------------------- fc3 was read from "fc3.hdf5". fc2 was read from "fc2.hdf5". ----------------------------- Force constants ------------------------------ Max drift of fc3: -0.00000012 (xyz) -0.00000012 (xyz) -0.00000012 (xyz) 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 ... [ 14 14 14 ] fc3-r2q-transformation over three atoms: True --------------------------- Phonon calculations ---------------------------- Use NAC by Gonze et al. (no real space sum in current implementation) PRB 50, 13035(R) (1994), PRB 55, 10355 (1997) G-cutoff distance: 1.09, Number of G-points: 307, Lambda: 0.34 Running harmonic phonon calculations... -------------------- Lattice thermal conductivity (RTA) -------------------- ======================= Grid point 0 (1/104) ======================= q-point: ( 0.00 0.00 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 5.98e-04 2.84e-04 Number of triplets: 104 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| -0.000 ( 0.000 0.000 0.000) 0.000 -0.000 ( 0.000 0.000 0.000) 0.000 -0.000 ( 0.000 0.000 0.000) 0.000 5.478 ( 0.000 0.000 0.000) 0.000 5.478 ( -0.000 0.000 0.000) 0.000 5.478 ( -0.000 0.000 0.000) 0.000 ======================= Grid point 1 (2/104) ======================= q-point: ( 0.07 0.00 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 5.98e-04 2.84e-04 Number of triplets: 280 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.388 ( -10.524 10.524 10.524) 18.227 0.388 ( -10.524 10.524 10.524) 18.227 0.804 ( -22.475 22.475 22.475) 38.928 5.475 ( 0.169 -0.169 -0.169) 0.292 5.475 ( 0.169 -0.169 -0.169) 0.292 6.109 ( 1.761 -1.761 -1.761) 3.050 ======================= Grid point 2 (3/104) ======================= q-point: ( 0.14 0.00 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 5.98e-04 2.84e-04 Number of triplets: 288 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.729 ( -8.599 8.599 8.599) 14.894 0.729 ( -8.599 8.599 8.599) 14.894 1.579 ( -21.271 21.271 21.271) 36.842 5.467 ( 0.309 -0.309 -0.309) 0.535 5.467 ( 0.309 -0.309 -0.309) 0.535 6.022 ( 3.123 -3.123 -3.123) 5.409 ======================= Grid point 3 (4/104) ======================= q-point: ( 0.21 0.00 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 5.98e-04 2.84e-04 Number of triplets: 280 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.986 ( -5.883 5.883 5.883) 10.190 0.986 ( -5.883 5.883 5.883) 10.190 2.300 ( -19.453 19.453 19.453) 33.693 5.455 ( 0.347 -0.347 -0.347) 0.601 5.455 ( 0.347 -0.347 -0.347) 0.601 5.895 ( 3.936 -3.936 -3.936) 6.817 ======================= Grid point 4 (5/104) ======================= q-point: ( 0.29 0.00 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 5.98e-04 2.84e-04 Number of triplets: 288 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.144 ( -3.103 3.103 3.103) 5.375 1.144 ( -3.103 3.103 3.103) 5.375 2.947 ( -17.073 17.073 17.073) 29.572 5.444 ( 0.249 -0.249 -0.249) 0.431 5.444 ( 0.249 -0.249 -0.249) 0.431 5.748 ( 4.358 -4.358 -4.358) 7.549 ======================= Grid point 5 (6/104) ======================= q-point: ( 0.36 0.00 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 5.98e-04 2.84e-04 Number of triplets: 280 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.214 ( -1.037 1.037 1.037) 1.797 1.214 ( -1.037 1.037 1.037) 1.797 3.496 ( -13.795 13.795 13.795) 23.894 5.438 ( 0.097 -0.097 -0.097) 0.168 5.438 ( 0.097 -0.097 -0.097) 0.168 5.591 ( 4.484 -4.484 -4.484) 7.766 ======================= Grid point 6 (7/104) ======================= q-point: ( 0.43 0.00 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 5.98e-04 2.84e-04 Number of triplets: 288 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.231 ( -0.094 0.094 0.094) 0.164 1.231 ( -0.094 0.094 0.094) 0.164 3.899 ( -8.533 8.533 8.533) 14.780 5.436 ( 0.008 -0.008 -0.008) 0.013 5.436 ( 0.008 -0.008 -0.008) 0.013 5.443 ( 3.534 -3.534 -3.534) 6.121 ======================= Grid point 7 (8/104) ======================= q-point: (-0.50 0.00 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 5.98e-04 2.84e-04 Number of triplets: 144 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.231 ( -0.000 0.000 0.000) 0.000 1.231 ( -0.000 0.000 0.000) 0.000 4.058 ( 0.000 -0.000 -0.000) 0.000 5.373 ( -0.000 0.000 0.000) 0.000 5.436 ( -0.000 0.000 0.000) 0.000 5.436 ( -0.000 0.000 0.000) 0.000 ======================= Grid point 16 (9/104) ======================= q-point: ( 0.07 0.07 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 5.98e-04 2.84e-04 Number of triplets: 240 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.509 ( -0.000 0.000 20.712) 20.712 0.509 ( -0.000 0.000 20.712) 20.712 0.833 ( -0.000 0.000 34.972) 34.972 5.460 ( 0.000 -0.000 -1.503) 1.503 5.460 ( 0.000 -0.000 -1.503) 1.503 6.129 ( 0.000 -0.000 -1.031) 1.031 ======================= Grid point 17 (10/104) ======================= q-point: ( 0.14 0.07 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 5.98e-04 2.84e-04 Number of triplets: 735 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.779 ( -2.139 2.139 19.137) 19.374 0.782 ( -3.103 3.103 17.266) 17.815 1.420 ( -14.299 14.299 28.470) 34.921 5.442 ( -0.259 0.259 -1.910) 1.945 5.457 ( -1.071 1.071 -1.719) 2.291 6.069 ( 3.280 -3.280 -1.857) 4.996 ======================= Grid point 18 (11/104) ======================= q-point: ( 0.21 0.07 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 5.98e-04 2.84e-04 Number of triplets: 742 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.031 ( -2.558 2.558 12.912) 13.410 1.033 ( -1.105 1.105 16.775) 16.848 2.098 ( -17.189 17.189 22.374) 33.038 5.428 ( -0.492 0.492 -1.866) 1.992 5.461 ( -0.580 0.580 -1.090) 1.365 5.946 ( 4.407 -4.407 -3.255) 7.031 ======================= Grid point 19 (12/104) ======================= q-point: ( 0.29 0.07 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 5.98e-04 2.84e-04 Number of triplets: 735 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.199 ( -0.713 0.713 9.016) 9.072 1.216 ( 1.169 -1.169 14.174) 14.270 2.739 ( -17.055 17.055 17.603) 29.859 5.422 ( -0.618 0.618 -1.488) 1.726 5.457 ( 0.151 -0.151 -0.477) 0.523 5.794 ( 4.449 -4.449 -4.421) 7.689 ======================= Grid point 20 (13/104) ======================= q-point: ( 0.36 0.07 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 5.98e-04 2.84e-04 Number of triplets: 742 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.281 ( 1.182 -1.182 6.216) 6.437 1.314 ( 3.405 -3.405 12.089) 13.012 3.304 ( -15.331 15.331 13.035) 25.299 5.422 ( -0.617 0.617 -1.095) 1.401 5.442 ( 0.501 -0.501 -0.704) 0.999 5.639 ( 4.144 -4.144 -4.487) 7.381 ======================= Grid point 21 (14/104) ======================= q-point: ( 0.43 0.07 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 5.98e-04 2.84e-04 Number of triplets: 735 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.300 ( 2.374 -2.374 4.737) 5.806 1.352 ( 4.704 -4.704 11.032) 12.883 3.750 ( -11.669 11.669 7.430) 18.099 5.411 ( 0.648 -0.648 -3.026) 3.161 5.423 ( -0.537 0.537 -0.951) 1.217 5.508 ( 3.239 -3.239 -1.548) 4.835 ======================= Grid point 22 (15/104) ======================= q-point: ( 0.50 0.07 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 5.98e-04 2.84e-04 Number of triplets: 742 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.291 ( 2.681 -2.681 4.107) 5.589 1.365 ( 4.998 -4.998 11.105) 13.164 3.994 ( -4.824 4.824 -0.591) 6.847 5.349 ( 0.071 -0.071 -3.605) 3.607 5.424 ( -0.480 0.480 -1.027) 1.231 5.465 ( 1.149 -1.149 1.863) 2.472 ======================= Grid point 23 (16/104) ======================= q-point: (-0.43 0.07 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 5.98e-04 2.84e-04 Number of triplets: 735 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.274 ( 2.525 -2.525 3.387) 4.922 1.382 ( 5.092 -5.092 11.832) 13.851 3.942 ( 4.095 -4.095 -9.199) 10.870 5.353 ( -2.996 2.996 -2.181) 4.766 5.423 ( -0.534 0.534 -1.044) 1.288 5.483 ( 0.204 -0.204 4.091) 4.102 ======================= Grid point 24 (17/104) ======================= q-point: (-0.36 0.07 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 5.98e-04 2.84e-04 Number of triplets: 742 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.246 ( 2.691 -2.691 1.827) 4.221 1.396 ( 6.040 -6.040 12.379) 15.040 3.618 ( 10.739 -10.739 -14.548) 21.031 5.403 ( -2.619 2.619 -1.740) 4.093 5.426 ( -0.678 0.678 -0.739) 1.211 5.560 ( -2.120 2.120 4.918) 5.760 ======================= Grid point 25 (18/104) ======================= q-point: (-0.29 0.07 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 5.98e-04 2.84e-04 Number of triplets: 735 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.179 ( 3.801 -3.801 -0.591) 5.407 1.375 ( 8.327 -8.327 12.094) 16.881 3.123 ( 14.969 -14.969 -17.114) 27.222 5.431 ( -0.825 0.825 -0.232) 1.190 5.438 ( -0.774 0.774 -0.142) 1.103 5.686 ( -4.265 4.265 3.217) 6.836 ======================= Grid point 26 (19/104) ======================= q-point: (-0.21 0.07 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 5.98e-04 2.84e-04 Number of triplets: 742 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.045 ( 5.915 -5.915 -3.009) 8.890 1.278 ( 11.564 -11.564 10.836) 19.618 2.526 ( 18.173 -18.173 -17.605) 31.152 5.440 ( -0.115 0.115 0.058) 0.173 5.457 ( -0.660 0.660 0.389) 1.011 5.828 ( -4.960 4.960 2.280) 7.375 ======================= Grid point 27 (20/104) ======================= q-point: (-0.14 0.07 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 5.98e-04 2.84e-04 Number of triplets: 735 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.832 ( 8.591 -8.591 -3.811) 12.733 1.082 ( 14.638 -14.638 8.333) 22.316 1.867 ( 21.247 -21.247 -14.650) 33.430 5.442 ( -0.300 0.300 -0.367) 0.562 5.475 ( -0.332 0.332 0.466) 0.662 5.965 ( -4.486 4.486 1.699) 6.568 ======================= Grid point 28 (21/104) ======================= q-point: (-0.07 0.07 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 5.98e-04 2.84e-04 Number of triplets: 427 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.570 ( 10.963 -10.963 0.000) 15.504 0.776 ( 16.073 -16.073 0.000) 22.730 1.221 ( 24.419 -24.419 0.000) 34.534 5.451 ( -0.740 0.740 0.000) 1.047 5.482 ( 0.007 -0.007 0.000) 0.011 6.068 ( -3.149 3.149 0.000) 4.454 ======================= Grid point 31 (22/104) ======================= q-point: ( 0.14 0.14 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 5.98e-04 2.84e-04 Number of triplets: 244 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.957 ( -0.000 0.000 16.973) 16.973 0.957 ( -0.000 0.000 16.973) 16.973 1.639 ( -0.000 0.000 33.268) 33.268 5.414 ( 0.000 -0.000 -2.203) 2.203 5.414 ( 0.000 -0.000 -2.203) 2.203 6.090 ( 0.000 -0.000 -2.348) 2.348 ======================= Grid point 32 (23/104) ======================= q-point: ( 0.21 0.14 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 5.98e-04 2.84e-04 Number of triplets: 735 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.152 ( -0.845 0.845 13.682) 13.734 1.190 ( -2.958 2.958 15.113) 15.681 2.103 ( -7.117 7.117 28.988) 30.685 5.393 ( -0.417 0.417 -2.052) 2.135 5.409 ( -1.522 1.522 -2.137) 3.033 6.012 ( 3.614 -3.614 -3.076) 5.965 ======================= Grid point 33 (24/104) ======================= q-point: ( 0.29 0.14 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 5.98e-04 2.84e-04 Number of triplets: 744 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.305 ( -0.135 0.135 10.005) 10.006 1.416 ( -0.954 0.954 14.608) 14.670 2.623 ( -11.023 11.023 22.096) 27.041 5.386 ( -0.758 0.758 -1.634) 1.954 5.425 ( -1.554 1.554 -1.730) 2.797 5.863 ( 5.214 -5.214 -3.883) 8.333 ======================= Grid point 34 (25/104) ======================= q-point: ( 0.36 0.14 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 5.98e-04 2.84e-04 Number of triplets: 735 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.393 ( 1.195 -1.195 7.298) 7.491 1.568 ( 2.603 -2.603 14.448) 14.910 3.126 ( -12.618 12.618 15.268) 23.486 5.388 ( -0.873 0.873 -1.284) 1.781 5.431 ( -0.460 0.460 -1.591) 1.719 5.692 ( 4.860 -4.860 -4.217) 8.064 ======================= Grid point 35 (26/104) ======================= q-point: ( 0.43 0.14 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 5.98e-04 2.84e-04 Number of triplets: 744 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.427 ( 2.449 -2.449 5.999) 6.927 1.641 ( 5.353 -5.353 14.308) 16.187 3.557 ( -11.617 11.617 8.589) 18.539 5.394 ( -0.775 0.775 -1.244) 1.658 5.394 ( 1.245 -1.245 -3.659) 4.060 5.560 ( 2.832 -2.832 -1.794) 4.388 ======================= Grid point 36 (27/104) ======================= q-point: ( 0.50 0.14 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 5.98e-04 2.84e-04 Number of triplets: 735 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.426 ( 3.306 -3.306 5.635) 7.322 1.668 ( 6.451 -6.451 14.480) 17.114 3.845 ( -7.228 7.228 0.981) 10.268 5.304 ( 0.916 -0.916 -5.501) 5.652 5.394 ( -0.644 0.644 -1.448) 1.711 5.518 ( 1.163 -1.163 1.889) 2.505 ======================= Grid point 37 (28/104) ======================= q-point: (-0.43 0.14 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 5.98e-04 2.84e-04 Number of triplets: 744 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.407 ( 3.799 -3.799 5.223) 7.493 1.689 ( 6.340 -6.340 15.069) 17.535 3.891 ( 0.401 -0.401 -7.256) 7.278 5.254 ( -1.929 1.929 -4.436) 5.207 5.391 ( -0.689 0.689 -1.574) 1.851 5.538 ( 0.208 -0.208 4.008) 4.019 ======================= Grid point 38 (29/104) ======================= q-point: (-0.36 0.14 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 5.98e-04 2.84e-04 Number of triplets: 735 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.368 ( 4.226 -4.226 3.988) 7.184 1.722 ( 6.385 -6.385 15.553) 17.984 3.669 ( 7.711 -7.711 -12.914) 16.903 5.287 ( -4.214 4.214 -2.937) 6.644 5.393 ( -0.964 0.964 -1.322) 1.898 5.593 ( -0.382 0.382 4.418) 4.451 ======================= Grid point 39 (30/104) ======================= q-point: (-0.29 0.14 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 5.98e-04 2.84e-04 Number of triplets: 744 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.296 ( 4.974 -4.974 1.935) 7.295 1.739 ( 7.725 -7.725 14.711) 18.324 3.258 ( 12.731 -12.731 -14.594) 23.176 5.366 ( -4.133 4.133 -1.227) 5.973 5.408 ( -1.281 1.281 -0.707) 1.944 5.654 ( -1.298 1.298 2.875) 3.411 ======================= Grid point 40 (31/104) ======================= q-point: (-0.21 0.14 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 5.98e-04 2.84e-04 Number of triplets: 735 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.175 ( 6.221 -6.221 0.032) 8.799 1.682 ( 10.290 -10.290 10.507) 17.950 2.755 ( 16.354 -16.354 -11.447) 25.805 5.430 ( -1.554 1.554 0.091) 2.200 5.435 ( -1.328 1.328 -0.117) 1.881 5.735 ( -3.863 3.863 0.966) 5.548 ======================= Grid point 41 (32/104) ======================= q-point: (-0.14 0.14 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 5.98e-04 2.84e-04 Number of triplets: 428 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.008 ( 7.716 -7.716 0.000) 10.913 1.475 ( 13.011 -13.011 0.000) 18.400 2.256 ( 19.358 -19.358 0.000) 27.376 5.443 ( 0.184 -0.184 0.000) 0.260 5.462 ( -0.951 0.951 0.000) 1.345 5.854 ( -5.387 5.387 0.000) 7.619 ======================= Grid point 46 (33/104) ======================= q-point: ( 0.21 0.21 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 5.98e-04 2.84e-04 Number of triplets: 240 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.295 ( -0.000 0.000 11.568) 11.568 1.295 ( -0.000 0.000 11.568) 11.568 2.392 ( -0.000 0.000 30.558) 30.558 5.365 ( 0.000 -0.000 -1.750) 1.750 5.365 ( 0.000 -0.000 -1.750) 1.750 6.015 ( 0.000 -0.000 -4.080) 4.080 ======================= Grid point 47 (34/104) ======================= q-point: ( 0.29 0.21 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 5.98e-04 2.84e-04 Number of triplets: 735 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.414 ( -0.015 0.015 8.486) 8.486 1.477 ( -4.558 4.558 9.217) 11.247 2.767 ( -2.447 2.447 27.077) 27.297 5.353 ( -0.466 0.466 -1.215) 1.382 5.366 ( -1.437 1.437 -1.320) 2.423 5.920 ( 3.410 -3.410 -4.878) 6.859 ======================= Grid point 48 (35/104) ======================= q-point: ( 0.36 0.21 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 5.98e-04 2.84e-04 Number of triplets: 742 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.494 ( 0.483 -0.483 6.028) 6.066 1.692 ( -4.130 4.130 8.600) 10.395 3.133 ( -4.465 4.465 21.047) 21.974 5.356 ( -0.711 0.711 -0.825) 1.301 5.389 ( -1.435 1.435 -1.137) 2.326 5.757 ( 4.897 -4.897 -5.245) 8.688 ======================= Grid point 49 (36/104) ======================= q-point: ( 0.43 0.21 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 5.98e-04 2.84e-04 Number of triplets: 735 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.537 ( 1.211 -1.211 4.890) 5.181 1.855 ( -0.518 0.518 9.398) 9.427 3.466 ( -6.128 6.128 13.793) 16.289 5.363 ( -0.652 0.652 -0.819) 1.233 5.381 ( 0.907 -0.907 -2.930) 3.198 5.600 ( 3.072 -3.072 -3.342) 5.482 ======================= Grid point 50 (37/104) ======================= q-point: ( 0.50 0.21 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 5.98e-04 2.84e-04 Number of triplets: 742 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.555 ( 2.070 -2.070 4.701) 5.537 1.941 ( 2.868 -2.868 10.552) 11.304 3.725 ( -5.303 5.303 6.050) 9.635 5.274 ( 2.497 -2.497 -6.177) 7.116 5.365 ( -0.453 0.453 -1.108) 1.280 5.554 ( 0.328 -0.328 0.914) 1.025 ======================= Grid point 51 (38/104) ======================= q-point: (-0.43 0.21 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 5.98e-04 2.84e-04 Number of triplets: 735 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.550 ( 3.032 -3.032 4.493) 6.211 1.983 ( 4.300 -4.300 11.452) 12.966 3.826 ( -0.572 0.572 -1.841) 2.011 5.169 ( -0.082 0.082 -5.588) 5.589 5.360 ( -0.408 0.408 -1.339) 1.458 5.579 ( -0.347 0.347 2.815) 2.858 ======================= Grid point 53 (39/104) ======================= q-point: (-0.36 0.21 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 5.98e-04 2.84e-04 Number of triplets: 742 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.514 ( 4.035 -4.035 3.501) 6.695 2.016 ( 4.353 -4.353 11.426) 12.979 3.702 ( 5.946 -5.946 -7.521) 11.282 5.158 ( -3.318 3.318 -3.288) 5.730 5.357 ( -0.700 0.700 -1.174) 1.535 5.627 ( -0.618 0.618 3.018) 3.142 ======================= Grid point 54 (40/104) ======================= q-point: (-0.29 0.21 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 5.98e-04 2.84e-04 Number of triplets: 735 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.439 ( 4.996 -4.996 1.705) 7.268 2.032 ( 4.850 -4.850 8.557) 10.967 3.403 ( 11.056 -11.056 -7.554) 17.365 5.234 ( -5.124 5.124 -1.256) 7.355 5.369 ( -1.204 1.204 -0.596) 1.803 5.668 ( -0.373 0.373 1.730) 1.809 ======================= Grid point 55 (41/104) ======================= q-point: (-0.21 0.21 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 5.98e-04 2.84e-04 Number of triplets: 427 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.321 ( 5.798 -5.798 0.000) 8.200 1.953 ( 7.045 -7.045 0.000) 9.963 3.048 ( 14.344 -14.344 0.000) 20.285 5.351 ( -4.844 4.844 0.000) 6.851 5.398 ( -1.525 1.525 0.000) 2.156 5.689 ( -0.851 0.851 0.000) 1.204 ======================= Grid point 62 (42/104) ======================= q-point: ( 0.29 0.29 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 5.98e-04 2.84e-04 Number of triplets: 244 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.499 ( -0.000 0.000 5.875) 5.875 1.499 ( -0.000 0.000 5.875) 5.875 3.071 ( -0.000 0.000 26.895) 26.895 5.337 ( 0.000 -0.000 -0.557) 0.557 5.337 ( 0.000 -0.000 -0.557) 0.557 5.896 ( 0.000 -0.000 -6.072) 6.072 ======================= Grid point 63 (43/104) ======================= q-point: ( 0.36 0.29 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 5.98e-04 2.84e-04 Number of triplets: 735 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.555 ( -0.084 0.084 3.665) 3.667 1.628 ( -5.688 5.688 3.802) 8.897 3.367 ( 0.412 -0.412 23.596) 23.603 5.338 ( -0.327 0.327 -0.091) 0.471 5.349 ( -1.148 1.148 -0.144) 1.630 5.782 ( 2.991 -2.991 -6.750) 7.966 ======================= Grid point 64 (44/104) ======================= q-point: ( 0.43 0.29 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 5.98e-04 2.84e-04 Number of triplets: 744 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.594 ( -0.131 0.131 2.683) 2.689 1.826 ( -7.026 7.026 3.149) 10.423 3.602 ( 0.574 -0.574 18.452) 18.470 5.346 ( -0.340 0.340 -0.067) 0.486 5.367 ( -0.102 0.102 -1.089) 1.099 5.622 ( 3.280 -3.280 -5.806) 7.431 ======================= Grid point 65 (45/104) ======================= q-point: ( 0.50 0.29 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 5.98e-04 2.84e-04 Number of triplets: 735 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.625 ( 0.201 -0.201 2.646) 2.661 2.007 ( -4.490 4.490 3.823) 7.411 3.773 ( 0.299 -0.299 11.885) 11.893 5.279 ( 3.778 -3.778 -5.521) 7.683 5.350 ( -0.124 0.124 -0.379) 0.418 5.552 ( -0.535 0.535 -0.699) 1.030 ======================= Grid point 66 (46/104) ======================= q-point: ( 0.57 0.29 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 5.98e-04 2.84e-04 Number of triplets: 744 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.642 ( 1.146 -1.146 2.577) 3.044 2.122 ( -1.040 1.040 4.801) 5.022 3.852 ( 1.662 -1.662 4.510) 5.086 5.129 ( 2.416 -2.416 -5.371) 6.365 5.344 ( 0.033 -0.033 -0.659) 0.661 5.584 ( -1.289 1.289 1.266) 2.220 ======================= Grid point 67 (47/104) ======================= q-point: (-0.36 0.29 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 5.98e-04 2.84e-04 Number of triplets: 735 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.625 ( 2.564 -2.564 1.703) 4.006 2.175 ( 1.094 -1.094 4.329) 4.597 3.787 ( 5.432 -5.432 -1.006) 7.748 5.067 ( -1.182 1.182 -2.483) 2.993 5.337 ( -0.147 0.147 -0.547) 0.585 5.630 ( -1.247 1.247 1.261) 2.168 ======================= Grid point 68 (48/104) ======================= q-point: (-0.29 0.29 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 5.98e-04 2.84e-04 Number of triplets: 428 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.557 ( 4.027 -4.027 0.000) 5.695 2.164 ( 2.447 -2.447 0.000) 3.461 3.601 ( 8.996 -8.996 0.000) 12.722 5.117 ( -3.897 3.897 0.000) 5.511 5.342 ( -0.676 0.676 0.000) 0.956 5.665 ( -0.875 0.875 0.000) 1.237 ======================= Grid point 77 (49/104) ======================= q-point: ( 0.36 0.36 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 5.98e-04 2.84e-04 Number of triplets: 240 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.583 ( -0.000 0.000 1.594) 1.594 1.583 ( -0.000 0.000 1.594) 1.594 3.649 ( -0.000 0.000 21.953) 21.953 5.337 ( -0.000 0.000 0.437) 0.437 5.337 ( -0.000 0.000 0.437) 0.437 5.732 ( 0.000 -0.000 -7.655) 7.655 ======================= Grid point 78 (50/104) ======================= q-point: ( 0.43 0.36 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 5.98e-04 2.84e-04 Number of triplets: 735 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.602 ( -0.637 0.637 0.695) 1.138 1.673 ( -6.290 6.290 0.537) 8.912 3.862 ( 2.052 -2.052 18.023) 18.255 5.345 ( -0.073 0.073 0.494) 0.504 5.353 ( -0.571 0.571 0.256) 0.848 5.611 ( 2.255 -2.255 -7.311) 7.976 ======================= Grid point 79 (51/104) ======================= q-point: ( 0.50 0.36 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 5.98e-04 2.84e-04 Number of triplets: 742 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.632 ( -1.115 1.115 0.772) 1.756 1.863 ( -8.564 8.564 0.425) 12.118 3.975 ( 3.516 -3.516 12.387) 13.348 5.315 ( 3.474 -3.474 -3.458) 6.008 5.349 ( 0.099 -0.099 0.189) 0.235 5.517 ( -0.657 0.657 -2.462) 2.632 ======================= Grid point 80 (52/104) ======================= q-point: ( 0.57 0.36 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 5.98e-04 2.84e-04 Number of triplets: 735 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.665 ( -0.701 0.701 0.816) 1.284 2.056 ( -6.701 6.701 0.774) 9.508 3.990 ( 4.186 -4.186 5.461) 8.054 5.161 ( 4.608 -4.608 -3.399) 7.350 5.344 ( 0.303 -0.303 -0.099) 0.440 5.550 ( -2.174 2.174 0.137) 3.077 ======================= Grid point 81 (53/104) ======================= q-point: (-0.36 0.36 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 5.98e-04 2.84e-04 Number of triplets: 427 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.673 ( 0.704 -0.704 0.000) 0.995 2.176 ( -2.827 2.827 0.000) 3.998 3.911 ( 4.892 -4.892 0.000) 6.919 5.059 ( 1.976 -1.976 0.000) 2.794 5.336 ( 0.260 -0.260 0.000) 0.367 5.600 ( -1.844 1.844 0.000) 2.607 ======================= Grid point 92 (54/104) ======================= q-point: ( 0.43 0.43 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 5.98e-04 2.84e-04 Number of triplets: 244 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.594 ( 0.000 -0.000 -0.197) 0.197 1.594 ( 0.000 -0.000 -0.197) 0.197 4.082 ( -0.000 0.000 14.081) 14.081 5.351 ( -0.000 0.000 0.575) 0.575 5.351 ( -0.000 0.000 0.575) 0.575 5.554 ( 0.000 -0.000 -6.820) 6.820 ======================= Grid point 93 (55/104) ======================= q-point: ( 0.50 0.43 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 5.98e-04 2.84e-04 Number of triplets: 735 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.605 ( -1.133 1.133 -0.094) 1.605 1.673 ( -6.532 6.532 -0.199) 9.239 4.178 ( 2.836 -2.836 7.658) 8.645 5.349 ( 1.285 -1.285 -0.655) 1.931 5.355 ( 0.121 -0.121 0.284) 0.331 5.476 ( 0.248 -0.248 -3.162) 3.181 ======================= Grid point 94 (56/104) ======================= q-point: (-0.43 -0.57 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 5.98e-04 2.84e-04 Number of triplets: 428 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.640 ( -1.575 1.575 0.000) 2.228 1.865 ( -9.001 9.001 0.000) 12.730 4.133 ( 4.515 -4.515 0.000) 6.386 5.257 ( 4.890 -4.890 0.000) 6.916 5.352 ( 0.291 -0.291 0.000) 0.412 5.494 ( -2.291 2.291 0.000) 3.240 ======================= Grid point 110 (57/104) ======================= q-point: (-0.50 -0.50 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 5.98e-04 2.84e-04 Number of triplets: 144 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.590 ( 0.000 0.000 0.000) 0.000 1.590 ( 0.000 0.000 0.000) 0.000 4.261 ( 0.000 -0.000 -0.000) 0.000 5.359 ( -0.000 0.000 0.000) 0.000 5.359 ( -0.000 0.000 0.000) 0.000 5.461 ( -0.000 0.000 0.000) 0.000 ======================= Grid point 236 (58/104) ======================= q-point: ( 0.21 0.14 0.07) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 5.98e-04 2.84e-04 Number of triplets: 735 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.924 ( -0.000 -0.426 16.375) 16.380 1.147 ( -0.000 13.436 14.628) 19.862 1.840 ( -0.000 14.904 27.234) 31.046 5.425 ( 0.000 0.851 -1.428) 1.662 5.446 ( 0.000 1.923 -2.431) 3.100 6.004 ( 0.000 -6.297 -2.654) 6.833 ======================= Grid point 237 (59/104) ======================= q-point: ( 0.29 0.14 0.07) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 5.98e-04 2.84e-04 Number of triplets: 1372 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.112 ( -2.028 -0.643 13.438) 13.605 1.410 ( 7.853 11.962 12.494) 18.997 2.379 ( -10.946 14.858 21.952) 28.679 5.417 ( 0.186 1.164 -2.171) 2.470 5.448 ( -0.626 1.213 -1.212) 1.825 5.873 ( 1.873 -7.109 -3.549) 8.163 ======================= Grid point 238 (60/104) ======================= q-point: ( 0.36 0.14 0.07) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 5.98e-04 2.84e-04 Number of triplets: 1372 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.258 ( -0.514 -1.489 10.754) 10.869 1.547 ( 11.768 8.015 10.938) 17.954 2.934 ( -14.810 14.275 16.362) 26.283 5.400 ( -0.840 0.163 -2.518) 2.659 5.449 ( 0.088 -0.320 -0.578) 0.666 5.725 ( 2.766 -5.272 -3.871) 7.101 ======================= Grid point 239 (61/104) ======================= q-point: ( 0.43 0.14 0.07) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 5.98e-04 2.84e-04 Number of triplets: 1372 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.343 ( 2.089 -1.765 8.708) 9.127 1.592 ( 13.083 4.125 10.061) 17.011 3.429 ( -14.607 12.218 10.845) 21.915 5.375 ( -2.045 -2.295 -3.110) 4.373 5.425 ( -0.053 -1.462 -0.902) 1.719 5.605 ( 3.964 -1.609 -2.660) 5.037 ======================= Grid point 240 (62/104) ======================= q-point: ( 0.50 0.14 0.07) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 5.98e-04 2.84e-04 Number of triplets: 1372 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.380 ( 4.409 -1.183 7.293) 8.604 1.589 ( 12.766 1.481 10.334) 16.490 3.794 ( -11.169 7.656 4.204) 14.178 5.319 ( -2.486 -3.508 -4.138) 5.968 5.410 ( -0.805 -0.465 -0.730) 1.182 5.531 ( 4.072 0.144 -0.448) 4.099 ======================= Grid point 241 (63/104) ======================= q-point: (-0.43 0.14 0.07) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 5.98e-04 2.84e-04 Number of triplets: 693 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.389 ( 6.048 0.000 6.048) 8.553 1.582 ( 11.531 -0.000 11.531) 16.308 3.937 ( -4.122 0.000 -4.122) 5.830 5.283 ( -3.299 0.000 -3.299) 4.666 5.409 ( -0.822 0.000 -0.822) 1.162 5.504 ( 2.005 0.000 2.005) 2.836 ======================= Grid point 252 (64/104) ======================= q-point: ( 0.29 0.21 0.07) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 5.98e-04 2.84e-04 Number of triplets: 742 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.277 ( -0.000 -1.339 12.997) 13.066 1.441 ( -0.000 10.938 9.990) 14.813 2.479 ( -0.000 7.312 26.665) 27.649 5.377 ( 0.000 0.781 -2.339) 2.466 5.401 ( -0.000 2.648 -1.308) 2.953 5.930 ( 0.000 -6.632 -3.795) 7.641 ======================= Grid point 253 (65/104) ======================= q-point: ( 0.36 0.21 0.07) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 5.98e-04 2.84e-04 Number of triplets: 1372 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.407 ( 0.358 -0.922 10.860) 10.905 1.653 ( 2.787 9.384 8.058) 12.679 2.890 ( -5.998 8.059 21.242) 23.498 5.360 ( -0.920 -0.037 -2.119) 2.310 5.424 ( -0.159 2.504 -0.912) 2.670 5.784 ( 2.244 -7.011 -4.297) 8.523 ======================= Grid point 254 (66/104) ======================= q-point: ( 0.43 0.21 0.07) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 5.98e-04 2.84e-04 Number of triplets: 1372 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.494 ( 2.954 -0.299 8.503) 9.007 1.783 ( 5.479 4.112 8.922) 11.249 3.296 ( -9.403 8.958 14.441) 19.422 5.343 ( -1.932 -1.820 -2.183) 3.437 5.427 ( 0.677 0.151 -1.207) 1.392 5.636 ( 2.881 -3.569 -3.761) 5.931 ======================= Grid point 255 (67/104) ======================= q-point: ( 0.50 0.21 0.07) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 5.98e-04 2.84e-04 Number of triplets: 1372 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.535 ( 5.337 0.236 7.007) 8.811 1.840 ( 7.283 -0.490 10.468) 12.762 3.638 ( -9.217 7.681 7.244) 14.015 5.290 ( -1.702 -4.509 -4.316) 6.470 5.399 ( 0.564 0.067 -1.242) 1.366 5.560 ( 2.207 -0.045 -0.979) 2.415 ======================= Grid point 256 (68/104) ======================= q-point: ( 0.57 0.21 0.07) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 5.98e-04 2.84e-04 Number of triplets: 1372 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.544 ( 7.065 0.490 6.185) 9.403 1.860 ( 7.650 -2.784 11.759) 14.302 3.830 ( -4.815 2.786 -0.559) 5.591 5.210 ( -2.126 -1.877 -5.058) 5.799 5.387 ( 0.147 0.734 -1.225) 1.436 5.547 ( 0.775 -0.205 1.773) 1.945 ======================= Grid point 257 (69/104) ======================= q-point: (-0.36 0.21 0.07) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 5.98e-04 2.84e-04 Number of triplets: 1372 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.526 ( 8.366 0.532 5.121) 9.823 1.879 ( 6.809 -3.757 12.495) 14.718 3.786 ( 2.481 -4.191 -7.612) 9.036 5.197 ( -3.589 2.719 -3.667) 5.807 5.382 ( -0.005 1.144 -1.261) 1.703 5.574 ( -0.938 -0.683 3.329) 3.525 ======================= Grid point 258 (70/104) ======================= q-point: (-0.29 0.21 0.07) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 5.98e-04 2.84e-04 Number of triplets: 1372 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.476 ( 9.546 0.411 3.300) 10.108 1.898 ( 5.824 -5.384 11.903) 14.304 3.520 ( 9.418 -9.251 -10.761) 17.031 5.259 ( -4.256 4.878 -2.113) 6.810 5.389 ( -0.439 1.940 -0.798) 2.143 5.621 ( -1.874 -0.841 3.015) 3.648 ======================= Grid point 259 (71/104) ======================= q-point: (-0.21 0.21 0.07) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 5.98e-04 2.84e-04 Number of triplets: 1372 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.386 ( 10.811 0.093 1.124) 10.870 1.873 ( 5.893 -8.538 8.293) 13.282 3.129 ( 15.215 -11.591 -8.564) 20.957 5.338 ( -4.080 2.396 -0.895) 4.815 5.422 ( -0.762 2.962 -0.088) 3.060 5.672 ( -2.398 1.281 1.504) 3.107 ======================= Grid point 260 (72/104) ======================= q-point: (-0.14 0.21 0.07) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 5.98e-04 2.84e-04 Number of triplets: 735 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.254 ( 12.136 -0.190 0.000) 12.138 1.726 ( 8.006 -11.797 -0.000) 14.257 2.722 ( 19.781 -12.744 0.000) 23.531 5.390 ( -3.562 -0.104 -0.000) 3.564 5.449 ( -0.437 -0.070 -0.000) 0.443 5.759 ( -3.292 6.176 0.000) 6.998 ======================= Grid point 267 (73/104) ======================= q-point: ( 0.36 0.29 0.07) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 5.98e-04 2.84e-04 Number of triplets: 735 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.522 ( -0.000 1.394 7.658) 7.784 1.614 ( -0.000 8.840 4.892) 10.103 3.083 ( -0.000 1.582 24.379) 24.430 5.336 ( 0.000 -0.187 -0.959) 0.977 5.379 ( -0.000 3.049 -0.592) 3.106 5.819 ( 0.000 -5.986 -5.656) 8.235 ======================= Grid point 268 (74/104) ======================= q-point: ( 0.43 0.29 0.07) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 5.98e-04 2.84e-04 Number of triplets: 1372 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.603 ( 3.648 2.891 5.662) 7.329 1.795 ( -3.670 7.780 4.287) 9.611 3.371 ( -1.884 1.596 19.415) 19.571 5.326 ( -1.118 -1.361 -0.878) 1.968 5.406 ( 0.467 2.453 -0.602) 2.568 5.666 ( 1.774 -5.672 -5.628) 8.185 ======================= Grid point 269 (75/104) ======================= q-point: ( 0.50 0.29 0.07) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 5.98e-04 2.84e-04 Number of triplets: 1372 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.646 ( 5.266 3.396 4.514) 7.722 1.957 ( -1.721 3.708 5.682) 6.999 3.618 ( -3.290 2.312 12.845) 13.460 5.285 ( -0.809 -4.787 -3.380) 5.915 5.394 ( 1.984 0.649 -1.428) 2.529 5.561 ( 0.263 -0.871 -2.147) 2.332 ======================= Grid point 270 (76/104) ======================= q-point: ( 0.57 0.29 0.07) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 5.98e-04 2.84e-04 Number of triplets: 1372 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.667 ( 6.466 3.047 4.211) 8.296 2.054 ( 1.311 -0.288 7.157) 7.282 3.785 ( -2.224 1.194 5.423) 5.981 5.168 ( -0.265 -4.432 -5.732) 7.250 5.371 ( 1.222 0.971 -0.982) 1.844 5.562 ( -0.894 0.298 0.924) 1.319 ======================= Grid point 271 (77/104) ======================= q-point: (-0.36 0.29 0.07) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 5.98e-04 2.84e-04 Number of triplets: 1372 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.660 ( 7.812 2.165 3.544) 8.848 2.098 ( 2.569 -2.711 7.641) 8.505 3.799 ( 2.473 -3.053 -1.487) 4.201 5.096 ( -2.275 0.305 -4.079) 4.681 5.360 ( 0.869 1.121 -0.913) 1.686 5.596 ( -1.692 -0.245 1.944) 2.589 ======================= Grid point 272 (78/104) ======================= q-point: (-0.29 0.29 0.07) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 5.98e-04 2.84e-04 Number of triplets: 1372 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.613 ( 9.162 1.113 1.999) 9.443 2.110 ( 2.160 -4.404 5.822) 7.613 3.633 ( 8.280 -7.414 -4.157) 11.866 5.131 ( -3.852 4.434 -1.603) 6.088 5.359 ( 0.349 1.558 -0.569) 1.695 5.635 ( -2.274 -0.878 1.464) 2.843 ======================= Grid point 273 (79/104) ======================= q-point: (-0.21 0.29 0.07) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 5.98e-04 2.84e-04 Number of triplets: 735 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.518 ( 10.269 0.275 0.000) 10.273 2.060 ( 2.453 -6.651 -0.000) 7.089 3.373 ( 12.819 -9.790 0.000) 16.130 5.233 ( -4.377 5.372 0.000) 6.930 5.379 ( -0.386 2.486 0.000) 2.515 5.658 ( -2.178 -1.086 -0.000) 2.434 ======================= Grid point 282 (80/104) ======================= q-point: ( 0.43 0.36 0.07) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 5.98e-04 2.84e-04 Number of triplets: 742 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.640 ( -0.000 4.288 2.581) 5.005 1.687 ( -0.000 8.002 1.674) 8.176 3.615 ( -0.000 -2.357 20.428) 20.564 5.328 ( 0.000 -0.957 0.004) 0.957 5.374 ( -0.000 2.705 0.193) 2.712 5.667 ( 0.000 -5.007 -7.075) 8.668 ======================= Grid point 283 (81/104) ======================= q-point: ( 0.50 0.36 0.07) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 5.98e-04 2.84e-04 Number of triplets: 1372 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.686 ( 4.542 5.704 1.889) 7.532 1.863 ( -6.658 8.726 1.598) 11.092 3.789 ( 0.637 -3.361 15.535) 15.907 5.299 ( -0.406 -4.009 -2.057) 4.524 5.395 ( 1.981 1.599 -0.373) 2.573 5.540 ( -0.416 -2.309 -4.267) 4.869 ======================= Grid point 284 (82/104) ======================= q-point: ( 0.57 0.36 0.07) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 5.98e-04 2.84e-04 Number of triplets: 1372 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.720 ( 5.158 5.611 1.958) 7.869 2.048 ( -4.982 6.260 2.154) 8.286 3.885 ( 1.154 -3.484 9.183) 9.890 5.176 ( 1.153 -6.724 -5.104) 8.521 5.372 ( 2.239 0.942 -0.440) 2.468 5.540 ( -2.294 1.151 -0.031) 2.567 ======================= Grid point 285 (83/104) ======================= q-point: (-0.36 0.36 0.07) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 5.98e-04 2.84e-04 Number of triplets: 1372 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.734 ( 6.334 4.505 1.470) 7.910 2.165 ( -1.845 2.144 2.302) 3.647 3.886 ( 2.975 -4.404 2.571) 5.904 5.054 ( -0.322 -3.408 -3.054) 4.587 5.356 ( 1.633 0.901 -0.322) 1.893 5.585 ( -2.363 0.723 0.650) 2.556 ======================= Grid point 287 (84/104) ======================= q-point: (-0.29 0.36 0.07) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 5.98e-04 2.84e-04 Number of triplets: 735 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.703 ( 7.866 2.760 0.000) 8.336 2.192 ( 0.280 -1.660 -0.000) 1.683 3.779 ( 6.013 -6.129 -0.000) 8.586 5.044 ( -2.664 1.383 -0.000) 3.002 5.349 ( 1.142 1.138 0.000) 1.612 5.621 ( -2.450 -0.151 -0.000) 2.455 ======================= Grid point 298 (85/104) ======================= q-point: ( 0.50 0.43 0.07) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 5.98e-04 2.84e-04 Number of triplets: 735 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.667 ( -0.000 5.767 0.353) 5.777 1.705 ( -0.000 8.586 0.022) 8.586 4.022 ( -0.000 -4.670 13.328) 14.123 5.320 ( 0.000 -3.117 -1.062) 3.292 5.386 ( -0.000 2.506 0.797) 2.630 5.510 ( 0.000 -2.810 -5.454) 6.135 ======================= Grid point 299 (86/104) ======================= q-point: ( 0.57 0.43 0.07) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 5.98e-04 2.84e-04 Number of triplets: 1372 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.711 ( 4.283 7.107 0.474) 8.311 1.880 ( -7.287 10.029 0.155) 12.398 4.065 ( 1.833 -6.043 6.798) 9.279 5.227 ( 0.927 -7.342 -2.802) 7.913 5.391 ( 3.345 1.077 -0.004) 3.514 5.485 ( -3.166 1.492 -0.745) 3.578 ======================= Grid point 300 (87/104) ======================= q-point: (-0.36 -0.57 0.07) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 5.98e-04 2.84e-04 Number of triplets: 735 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.743 ( 4.962 6.431 0.000) 8.123 2.071 ( -5.811 7.554 0.000) 9.530 4.004 ( 2.834 -5.873 -0.000) 6.521 5.103 ( 1.357 -6.857 -0.000) 6.990 5.367 ( 2.339 0.819 0.000) 2.478 5.542 ( -2.924 1.731 -0.000) 3.398 ======================= Grid point 315 (88/104) ======================= q-point: (-0.43 -0.50 0.07) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 5.98e-04 2.84e-04 Number of triplets: 399 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.671 ( -0.000 6.425 0.000) 6.425 1.701 ( -0.000 8.805 0.000) 8.805 4.191 ( 0.000 -5.452 0.000) 5.452 5.294 ( 0.000 -5.575 0.000) 5.575 5.402 ( -0.000 3.309 -0.000) 3.309 5.441 ( 0.000 -1.202 0.000) 1.202 ======================= Grid point 476 (89/104) ======================= q-point: ( 0.43 0.29 0.14) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 5.98e-04 2.84e-04 Number of triplets: 744 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.536 ( -0.000 -0.455 10.975) 10.984 1.854 ( -0.000 10.318 3.248) 10.817 3.174 ( -0.000 6.414 18.381) 19.468 5.319 ( 0.000 -1.707 -2.249) 2.824 5.434 ( 0.000 -0.017 -0.734) 0.734 5.673 ( 0.000 -4.244 -4.273) 6.022 ======================= Grid point 477 (90/104) ======================= q-point: ( 0.50 0.29 0.14) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 5.98e-04 2.84e-04 Number of triplets: 1372 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.640 ( 2.716 -0.226 9.821) 10.192 1.973 ( 3.283 7.003 3.100) 8.332 3.464 ( -4.451 6.150 13.121) 15.159 5.255 ( -0.906 -4.938 -3.313) 6.015 5.406 ( 0.089 -2.216 -0.471) 2.268 5.603 ( 1.118 0.854 -3.225) 3.519 ======================= Grid point 478 (91/104) ======================= q-point: ( 0.57 0.29 0.14) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 5.98e-04 2.84e-04 Number of triplets: 1376 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.698 ( 5.253 0.072 8.368) 9.881 2.024 ( 5.651 2.899 5.091) 8.140 3.706 ( -4.846 4.530 6.526) 9.305 5.159 ( -1.881 -4.808 -4.580) 6.901 5.387 ( -0.209 -0.963 0.077) 0.988 5.576 ( 1.359 1.292 -1.508) 2.406 ======================= Grid point 479 (92/104) ======================= q-point: (-0.36 0.29 0.14) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 5.98e-04 2.84e-04 Number of triplets: 693 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.717 ( 7.021 0.000 7.021) 9.929 2.037 ( 6.289 0.000 6.289) 8.894 3.805 ( -0.370 0.000 -0.370) 0.524 5.110 ( -3.738 0.000 -3.738) 5.287 5.384 ( -0.078 0.000 -0.078) 0.110 5.566 ( 0.380 -0.000 0.380) 0.537 ======================= Grid point 492 (93/104) ======================= q-point: ( 0.50 0.36 0.14) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 5.98e-04 2.84e-04 Number of triplets: 735 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.742 ( -0.000 3.308 6.089) 6.930 1.905 ( -0.000 9.440 1.653) 9.584 3.579 ( -0.000 0.190 15.815) 15.816 5.273 ( 0.000 -4.358 -2.299) 4.927 5.420 ( 0.000 -0.263 -0.392) 0.472 5.564 ( 0.000 -1.342 -4.342) 4.545 ======================= Grid point 493 (94/104) ======================= q-point: ( 0.57 0.36 0.14) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 5.98e-04 2.84e-04 Number of triplets: 1372 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.817 ( 4.982 4.041 5.045) 8.161 2.042 ( -1.689 6.107 2.902) 6.969 3.743 ( -1.036 0.044 10.404) 10.455 5.159 ( -0.301 -6.788 -5.008) 8.441 5.400 ( 0.839 -0.719 -0.147) 1.115 5.544 ( -0.480 1.803 -1.355) 2.306 ======================= Grid point 494 (95/104) ======================= q-point: ( 0.64 0.36 0.14) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 5.98e-04 2.84e-04 Number of triplets: 1372 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.846 ( 7.071 3.795 4.115) 9.018 2.135 ( 0.482 1.307 3.847) 4.092 3.831 ( 0.522 -1.034 4.045) 4.207 5.046 ( -1.829 -3.369 -4.502) 5.913 5.385 ( 0.962 0.256 -0.166) 1.009 5.563 ( -0.943 0.605 0.225) 1.143 ======================= Grid point 495 (96/104) ======================= q-point: (-0.29 0.36 0.14) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 5.98e-04 2.84e-04 Number of triplets: 1372 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.832 ( 8.590 2.656 2.538) 9.342 2.152 ( 1.541 -3.021 2.856) 4.434 3.790 ( 5.106 -3.464 -0.532) 6.193 5.039 ( -4.024 2.515 -1.810) 5.079 5.379 ( 1.026 0.992 -0.184) 1.439 5.582 ( -1.784 -0.988 0.568) 2.117 ======================= Grid point 496 (97/104) ======================= q-point: (-0.21 0.36 0.14) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 5.98e-04 2.84e-04 Number of triplets: 742 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.764 ( 9.726 1.433 0.000) 9.831 2.096 ( 1.262 -6.365 -0.000) 6.489 3.642 ( 9.937 -4.891 0.000) 11.075 5.135 ( -4.391 5.958 0.000) 7.401 5.383 ( 0.645 1.726 0.000) 1.842 5.594 ( -2.735 -1.977 -0.000) 3.375 ======================= Grid point 507 (98/104) ======================= q-point: ( 0.57 0.43 0.14) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 5.98e-04 2.84e-04 Number of triplets: 744 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.829 ( 0.000 6.973 2.010) 7.257 1.941 ( -0.000 10.134 1.080) 10.191 3.900 ( -0.000 -4.721 10.766) 11.756 5.187 ( -0.000 -7.574 -4.560) 8.841 5.415 ( 0.000 -0.620 -0.033) 0.621 5.498 ( -0.000 2.284 -1.194) 2.577 ======================= Grid point 508 (99/104) ======================= q-point: ( 0.64 0.43 0.14) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 5.98e-04 2.84e-04 Number of triplets: 1372 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.891 ( 5.794 6.900 1.509) 9.135 2.094 ( -3.633 7.088 1.178) 8.051 3.931 ( 0.919 -4.638 4.674) 6.649 5.047 ( -0.199 -6.796 -3.316) 7.564 5.397 ( 1.379 -0.157 -0.070) 1.390 5.534 ( -1.500 2.007 0.072) 2.507 ======================= Grid point 509 (100/104) ======================= q-point: (-0.29 0.43 0.14) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 5.98e-04 2.84e-04 Number of triplets: 744 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.894 ( 7.516 5.283 0.000) 9.187 2.183 ( -1.069 1.454 0.000) 1.805 3.883 ( 2.806 -3.979 -0.000) 4.869 4.985 ( -2.164 -2.237 -0.000) 3.112 5.383 ( 1.356 0.549 0.000) 1.463 5.569 ( -1.686 0.352 -0.000) 1.722 ======================= Grid point 522 (101/104) ======================= q-point: (-0.36 -0.50 0.14) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 5.98e-04 2.84e-04 Number of triplets: 399 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.853 ( -0.000 8.065 0.000) 8.065 1.951 ( -0.000 11.055 0.000) 11.055 4.038 ( 0.000 -6.669 0.000) 6.669 5.118 ( 0.000 -8.357 0.000) 8.357 5.416 ( 0.000 -0.937 0.000) 0.937 5.489 ( -0.000 3.491 0.000) 3.491 ======================= Grid point 713 (102/104) ======================= q-point: ( 0.64 0.43 0.21) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 5.98e-04 2.84e-04 Number of triplets: 735 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.943 ( -0.000 1.695 5.139) 5.411 2.133 ( -0.000 5.528 1.696) 5.782 3.836 ( -0.000 -0.333 6.264) 6.273 5.022 ( -0.000 -5.167 -4.714) 6.994 5.397 ( 0.000 -0.701 0.337) 0.778 5.553 ( -0.000 1.694 -0.661) 1.818 ======================= Grid point 714 (103/104) ======================= q-point: (-0.29 0.43 0.21) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 5.98e-04 2.84e-04 Number of triplets: 693 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.982 ( 3.512 0.000 3.512) 4.967 2.181 ( 0.760 0.000 0.760) 1.074 3.873 ( 1.830 0.000 1.830) 2.588 4.958 ( -2.179 0.000 -2.179) 3.082 5.394 ( 0.262 0.000 0.262) 0.370 5.560 ( -0.230 0.000 -0.230) 0.325 ======================= Grid point 729 (104/104) ======================= q-point: (-0.29 -0.50 0.21) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 5.98e-04 2.84e-04 Number of triplets: 399 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.003 ( -0.000 3.715 0.000) 3.715 2.157 ( -0.000 5.142 0.000) 5.142 3.915 ( 0.000 -3.070 0.000) 3.070 4.956 ( 0.000 -4.200 0.000) 4.200 5.400 ( 0.000 -0.364 0.000) 0.364 5.549 ( -0.000 1.401 0.000) 1.401 =================== End of collection of collisions =================== ----------- Thermal conductivity (W/m-k) with tetrahedron method ----------- # T(K) xx yy zz yz xz xy #ipm 0.0 0.000 0.000 0.000 0.000 0.000 0.000 3/16464 10.0 719.172 719.172 719.172 0.000 -0.000 -0.000 3/16464 20.0 345.522 345.522 345.522 0.000 -0.000 -0.000 3/16464 30.0 279.141 279.141 279.141 0.000 -0.000 -0.000 3/16464 40.0 234.608 234.608 234.608 0.000 -0.000 -0.000 3/16464 50.0 199.752 199.752 199.752 0.000 -0.000 -0.000 3/16464 60.0 173.150 173.150 173.150 0.000 -0.000 -0.000 3/16464 70.0 152.839 152.839 152.839 0.000 -0.000 -0.000 3/16464 80.0 137.025 137.025 137.025 0.000 -0.000 -0.000 3/16464 90.0 124.405 124.405 124.405 0.000 -0.000 -0.000 3/16464 100.0 114.096 114.096 114.096 0.000 -0.000 -0.000 3/16464 110.0 105.502 105.502 105.502 0.000 -0.000 -0.000 3/16464 120.0 98.214 98.214 98.214 0.000 -0.000 -0.000 3/16464 130.0 91.942 91.942 91.942 0.000 -0.000 -0.000 3/16464 140.0 86.479 86.479 86.479 0.000 -0.000 -0.000 3/16464 150.0 81.671 81.671 81.671 0.000 -0.000 -0.000 3/16464 160.0 77.401 77.401 77.401 0.000 -0.000 -0.000 3/16464 170.0 73.579 73.579 73.579 0.000 -0.000 -0.000 3/16464 180.0 70.137 70.137 70.137 0.000 -0.000 -0.000 3/16464 190.0 67.017 67.017 67.017 0.000 -0.000 -0.000 3/16464 200.0 64.174 64.174 64.174 0.000 -0.000 -0.000 3/16464 210.0 61.573 61.573 61.573 0.000 -0.000 -0.000 3/16464 220.0 59.182 59.182 59.182 0.000 -0.000 -0.000 3/16464 230.0 56.976 56.976 56.976 0.000 -0.000 -0.000 3/16464 240.0 54.934 54.934 54.934 0.000 -0.000 -0.000 3/16464 250.0 53.038 53.038 53.038 0.000 -0.000 -0.000 3/16464 260.0 51.272 51.272 51.272 0.000 -0.000 -0.000 3/16464 270.0 49.622 49.622 49.622 0.000 -0.000 -0.000 3/16464 280.0 48.078 48.078 48.078 0.000 -0.000 -0.000 3/16464 290.0 46.630 46.630 46.630 0.000 -0.000 -0.000 3/16464 300.0 45.268 45.268 45.268 0.000 -0.000 -0.000 3/16464 310.0 43.985 43.985 43.985 0.000 -0.000 -0.000 3/16464 320.0 42.774 42.774 42.774 0.000 -0.000 -0.000 3/16464 330.0 41.629 41.629 41.629 0.000 -0.000 -0.000 3/16464 340.0 40.545 40.545 40.545 0.000 -0.000 -0.000 3/16464 350.0 39.517 39.517 39.517 0.000 -0.000 -0.000 3/16464 360.0 38.540 38.540 38.540 0.000 -0.000 -0.000 3/16464 370.0 37.612 37.612 37.612 0.000 -0.000 -0.000 3/16464 380.0 36.727 36.727 36.727 0.000 -0.000 -0.000 3/16464 390.0 35.884 35.884 35.884 0.000 -0.000 -0.000 3/16464 400.0 35.079 35.079 35.079 0.000 -0.000 -0.000 3/16464 410.0 34.310 34.310 34.310 0.000 -0.000 -0.000 3/16464 420.0 33.574 33.574 33.574 0.000 -0.000 -0.000 3/16464 430.0 32.870 32.870 32.870 0.000 -0.000 -0.000 3/16464 440.0 32.195 32.195 32.195 0.000 -0.000 -0.000 3/16464 450.0 31.547 31.547 31.547 0.000 -0.000 -0.000 3/16464 460.0 30.925 30.925 30.925 0.000 -0.000 -0.000 3/16464 470.0 30.327 30.327 30.327 0.000 -0.000 -0.000 3/16464 480.0 29.753 29.753 29.753 0.000 -0.000 -0.000 3/16464 490.0 29.199 29.199 29.199 0.000 -0.000 -0.000 3/16464 500.0 28.667 28.667 28.667 0.000 -0.000 -0.000 3/16464 510.0 28.153 28.153 28.153 0.000 -0.000 -0.000 3/16464 520.0 27.658 27.658 27.658 0.000 -0.000 -0.000 3/16464 530.0 27.179 27.179 27.179 0.000 -0.000 -0.000 3/16464 540.0 26.718 26.718 26.718 0.000 -0.000 -0.000 3/16464 550.0 26.271 26.271 26.271 0.000 -0.000 -0.000 3/16464 560.0 25.840 25.840 25.840 0.000 -0.000 -0.000 3/16464 570.0 25.423 25.423 25.423 0.000 -0.000 -0.000 3/16464 580.0 25.019 25.019 25.019 0.000 -0.000 -0.000 3/16464 590.0 24.627 24.627 24.627 0.000 -0.000 -0.000 3/16464 600.0 24.248 24.248 24.248 0.000 -0.000 -0.000 3/16464 610.0 23.880 23.880 23.880 0.000 -0.000 -0.000 3/16464 620.0 23.524 23.524 23.524 0.000 -0.000 -0.000 3/16464 630.0 23.178 23.178 23.178 0.000 -0.000 -0.000 3/16464 640.0 22.842 22.842 22.842 0.000 -0.000 -0.000 3/16464 650.0 22.515 22.515 22.515 0.000 -0.000 -0.000 3/16464 660.0 22.198 22.198 22.198 0.000 -0.000 -0.000 3/16464 670.0 21.890 21.890 21.890 0.000 -0.000 -0.000 3/16464 680.0 21.590 21.590 21.590 0.000 -0.000 -0.000 3/16464 690.0 21.299 21.299 21.299 0.000 -0.000 -0.000 3/16464 700.0 21.015 21.015 21.015 0.000 -0.000 -0.000 3/16464 710.0 20.739 20.739 20.739 0.000 -0.000 -0.000 3/16464 720.0 20.469 20.469 20.469 0.000 -0.000 -0.000 3/16464 730.0 20.207 20.207 20.207 0.000 -0.000 -0.000 3/16464 740.0 19.952 19.952 19.952 0.000 -0.000 -0.000 3/16464 750.0 19.703 19.703 19.703 0.000 -0.000 -0.000 3/16464 760.0 19.460 19.460 19.460 0.000 -0.000 -0.000 3/16464 770.0 19.223 19.223 19.223 0.000 -0.000 -0.000 3/16464 780.0 18.991 18.991 18.991 0.000 -0.000 -0.000 3/16464 790.0 18.766 18.766 18.766 0.000 -0.000 -0.000 3/16464 800.0 18.545 18.545 18.545 0.000 -0.000 -0.000 3/16464 810.0 18.330 18.330 18.330 0.000 -0.000 -0.000 3/16464 820.0 18.119 18.119 18.119 0.000 -0.000 -0.000 3/16464 830.0 17.914 17.914 17.914 0.000 -0.000 -0.000 3/16464 840.0 17.713 17.713 17.713 0.000 -0.000 -0.000 3/16464 850.0 17.516 17.516 17.516 0.000 -0.000 -0.000 3/16464 860.0 17.324 17.324 17.324 0.000 -0.000 -0.000 3/16464 870.0 17.136 17.136 17.136 0.000 -0.000 -0.000 3/16464 880.0 16.952 16.952 16.952 0.000 -0.000 -0.000 3/16464 890.0 16.772 16.772 16.772 0.000 -0.000 -0.000 3/16464 900.0 16.596 16.596 16.596 0.000 -0.000 -0.000 3/16464 910.0 16.424 16.424 16.424 0.000 -0.000 -0.000 3/16464 920.0 16.255 16.255 16.255 0.000 -0.000 -0.000 3/16464 930.0 16.089 16.089 16.089 0.000 -0.000 -0.000 3/16464 940.0 15.927 15.927 15.927 0.000 -0.000 -0.000 3/16464 950.0 15.768 15.768 15.768 0.000 -0.000 -0.000 3/16464 960.0 15.612 15.612 15.612 0.000 -0.000 -0.000 3/16464 970.0 15.460 15.460 15.460 0.000 -0.000 -0.000 3/16464 980.0 15.310 15.310 15.310 0.000 -0.000 -0.000 3/16464 990.0 15.163 15.163 15.163 0.000 -0.000 -0.000 3/16464 1000.0 15.019 15.019 15.019 0.000 -0.000 -0.000 3/16464 Thermal conductivity related properties were written into "kappa-m141414.hdf5". Summary of calculation was written in "phono3py.yaml". -------------------------[time 2026-01-07 19:04:57]------------------------- _ ___ _ __ __| | / _ \ '_ \ / _` | | __/ | | | (_| | \___|_| |_|\__,_|