----------------------------- ------- calculate fc2 ------- ----------------------------- _ _ __ | |__ ___ _ __ ___ _ __ _ _ | '_ \| '_ \ / _ \| '_ \ / _ \ | '_ \| | | | | |_) | | | | (_) | | | | (_) || |_) | |_| | | .__/|_| |_|\___/|_| |_|\___(_) .__/ \__, | |_| |_| |___/ 2.47.1 -------------------------[time 2026-01-07 18:51:48]------------------------- Compiled with OpenMP support (max 128 threads). Running in phonopy.load mode. Python version 3.14.2 Spglib version 2.6.1 Crystal structure was read from "phonopy_mlp_eval_fc2_dataset.yaml.xz". Unit of length: angstrom Settings: Supercell: [2 2 2] Primitive matrix: [0. 0.5 0.5] [0.5 0. 0.5] [0.5 0.5 0. ] Spacegroup: F-43m (216) Number of symmetry operations in supercell: 768 ------------------------------ primitive cell ------------------------------ Lattice vectors: a 0.000000000000000 2.567734890000000 2.567734890000000 b 2.567734890000000 0.000000000000000 2.567734890000000 c 2.567734890000000 2.567734890000000 0.000000000000000 Atomic positions (fractional): *1 Be 0.00000000000000 0.00000000000000 0.00000000000000 9.012 *2 Se 0.75000000000000 0.75000000000000 0.75000000000000 78.960 -------------------------------- unit cell --------------------------------- Lattice vectors: a 5.135469780000000 0.000000000000000 0.000000000000000 b 0.000000000000000 5.135469780000000 0.000000000000000 c 0.000000000000000 0.000000000000000 5.135469780000000 Atomic positions (fractional): *1 Be 0.00000000000000 0.00000000000000 0.00000000000000 9.012 > 1 2 Be 0.00000000000000 0.50000000000000 0.50000000000000 9.012 > 1 3 Be 0.50000000000000 0.00000000000000 0.50000000000000 9.012 > 1 4 Be 0.50000000000000 0.50000000000000 0.00000000000000 9.012 > 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 10.270939560000000 0.000000000000000 0.000000000000000 b 0.000000000000000 10.270939560000000 0.000000000000000 c 0.000000000000000 0.000000000000000 10.270939560000000 Atomic positions (fractional): *1 Be 0.00000000000000 0.00000000000000 0.00000000000000 9.012 > 1 2 Be 0.50000000000000 0.00000000000000 0.00000000000000 9.012 > 1 3 Be 0.00000000000000 0.50000000000000 0.00000000000000 9.012 > 1 4 Be 0.50000000000000 0.50000000000000 0.00000000000000 9.012 > 1 5 Be 0.00000000000000 0.00000000000000 0.50000000000000 9.012 > 1 6 Be 0.50000000000000 0.00000000000000 0.50000000000000 9.012 > 1 7 Be 0.00000000000000 0.50000000000000 0.50000000000000 9.012 > 1 8 Be 0.50000000000000 0.50000000000000 0.50000000000000 9.012 > 1 9 Be 0.00000000000000 0.25000000000000 0.25000000000000 9.012 > 1 10 Be 0.50000000000000 0.25000000000000 0.25000000000000 9.012 > 1 11 Be 0.00000000000000 0.75000000000000 0.25000000000000 9.012 > 1 12 Be 0.50000000000000 0.75000000000000 0.25000000000000 9.012 > 1 13 Be 0.00000000000000 0.25000000000000 0.75000000000000 9.012 > 1 14 Be 0.50000000000000 0.25000000000000 0.75000000000000 9.012 > 1 15 Be 0.00000000000000 0.75000000000000 0.75000000000000 9.012 > 1 16 Be 0.50000000000000 0.75000000000000 0.75000000000000 9.012 > 1 17 Be 0.25000000000000 0.00000000000000 0.25000000000000 9.012 > 1 18 Be 0.75000000000000 0.00000000000000 0.25000000000000 9.012 > 1 19 Be 0.25000000000000 0.50000000000000 0.25000000000000 9.012 > 1 20 Be 0.75000000000000 0.50000000000000 0.25000000000000 9.012 > 1 21 Be 0.25000000000000 0.00000000000000 0.75000000000000 9.012 > 1 22 Be 0.75000000000000 0.00000000000000 0.75000000000000 9.012 > 1 23 Be 0.25000000000000 0.50000000000000 0.75000000000000 9.012 > 1 24 Be 0.75000000000000 0.50000000000000 0.75000000000000 9.012 > 1 25 Be 0.25000000000000 0.25000000000000 0.00000000000000 9.012 > 1 26 Be 0.75000000000000 0.25000000000000 0.00000000000000 9.012 > 1 27 Be 0.25000000000000 0.75000000000000 0.00000000000000 9.012 > 1 28 Be 0.75000000000000 0.75000000000000 0.00000000000000 9.012 > 1 29 Be 0.25000000000000 0.25000000000000 0.50000000000000 9.012 > 1 30 Be 0.75000000000000 0.25000000000000 0.50000000000000 9.012 > 1 31 Be 0.25000000000000 0.75000000000000 0.50000000000000 9.012 > 1 32 Be 0.75000000000000 0.75000000000000 0.50000000000000 9.012 > 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 ---------------------------- 6.1023131 0.0000000 0.0000000 0.0000000 6.1023131 0.0000000 0.0000000 0.0000000 6.1023131 -------------------------- Born effective charges -------------------------- 1 Be 1.5176909 0.0000000 0.0000000 0.0000000 1.5176909 0.0000000 0.0000000 0.0000000 1.5176909 2 Se -1.5176909 0.0000000 0.0000000 0.0000000 -1.5176909 0.0000000 0.0000000 0.0000000 -1.5176909 ---------------------------------------------------------------------------- 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: 0.010 Solver: Calculate X.T @ X and X.T @ y (disp @ compr @ eigvecs).T @ (disp @ compr @ eigvecs): 0.012 --------------------------------- Symfc end -------------------------------- Max drift of force constants: -0.00000000 (yy) -0.00000000 (yy) Permutation basis: 192/192 Permutation basis: 852/852 Construct permutation basis matrix. Finding block diagonal structure in projector. Using scipy connected_components. Rank of projector: 42 Number of blocks in projector: 42 Finding block diagonal structure in projector. Using scipy connected_components. Number of blocks in projector (Sum rule): 2 --- Eigsh_solver_block: 1 / 2 --- Block_size: 26 Use standard eigh solver. --- Eigsh_solver_block: 2 / 2 --- Block_size: 16 Use standard eigh solver. Tree of FC basis block matrices: - (42, 40), data: False |-- (16, 16), data: True |-- (26, 24), data: True Max drift after symmetrization by symfc projector: -0.00000000 (yy) -0.00000000 (yy) Force constants are written into "force_constants.hdf5". ---------------------------------------------------------------------------- One of the following run modes may be specified for phonon calculations. - Mesh sampling (MESH, --mesh) - Q-points (QPOINTS, --qpoints) - Band structure (BAND, --band) - Animation (ANIME, --anime) - Modulation (MODULATION, --modulation) - Characters of Irreps (IRREPS, --irreps) - Create displacements (CREATE_DISPLACEMENTS, -d) ---------------------------------------------------------------------------- Summary of calculation was written in "phonopy.yaml". -------------------------[time 2026-01-07 18:51:51]------------------------- _ ___ _ __ __| | / _ \ '_ \ / _` | | __/ | | | (_| | \___|_| |_|\__,_| ---------------------------- ------ calculate fc3 ------- ---------------------------- _ _____ _ __ | |__ ___ _ __ ___|___ / _ __ _ _ | '_ \| '_ \ / _ \| '_ \ / _ \ |_ \| '_ \| | | | | |_) | | | | (_) | | | | (_) |__) | |_) | |_| | | .__/|_| |_|\___/|_| |_|\___/____/| .__/ \__, | |_| |_| |___/ 3.23.0 -------------------------[time 2026-01-07 18:51:51]------------------------- Compiled with OpenMP support (max 128 threads). Running in phono3py.load mode. Python version 3.14.2 Spglib version 2.6.1 ----------------------------- General settings ----------------------------- Run mode: force constants HDF5 data compression filter: gzip Crystal structure was read from "phono3py_mlp_eval_fc3_disp.yaml.xz". Supercell (dim): [2 2 2] Primitive matrix: [0. 0.5 0.5] [0.5 0. 0.5] [0.5 0.5 0. ] Spacegroup: F-43m (216) ------------------------------ primitive cell ------------------------------ Lattice vectors: a 0.000000000000000 2.567734890000000 2.567734890000000 b 2.567734890000000 0.000000000000000 2.567734890000000 c 2.567734890000000 2.567734890000000 0.000000000000000 Atomic positions (fractional): 1 Be 0.00000000000000 0.00000000000000 0.00000000000000 9.012 2 Se 0.75000000000000 0.75000000000000 0.75000000000000 78.960 -------------------------------- supercell --------------------------------- Lattice vectors: a 10.270939560000000 0.000000000000000 0.000000000000000 b 0.000000000000000 10.270939560000000 0.000000000000000 c 0.000000000000000 0.000000000000000 10.270939560000000 Atomic positions (fractional): 1 Be 0.00000000000000 0.00000000000000 0.00000000000000 9.012 > 1 2 Be 0.50000000000000 0.00000000000000 0.00000000000000 9.012 > 1 3 Be 0.00000000000000 0.50000000000000 0.00000000000000 9.012 > 1 4 Be 0.50000000000000 0.50000000000000 0.00000000000000 9.012 > 1 5 Be 0.00000000000000 0.00000000000000 0.50000000000000 9.012 > 1 6 Be 0.50000000000000 0.00000000000000 0.50000000000000 9.012 > 1 7 Be 0.00000000000000 0.50000000000000 0.50000000000000 9.012 > 1 8 Be 0.50000000000000 0.50000000000000 0.50000000000000 9.012 > 1 9 Be 0.00000000000000 0.25000000000000 0.25000000000000 9.012 > 1 10 Be 0.50000000000000 0.25000000000000 0.25000000000000 9.012 > 1 11 Be 0.00000000000000 0.75000000000000 0.25000000000000 9.012 > 1 12 Be 0.50000000000000 0.75000000000000 0.25000000000000 9.012 > 1 13 Be 0.00000000000000 0.25000000000000 0.75000000000000 9.012 > 1 14 Be 0.50000000000000 0.25000000000000 0.75000000000000 9.012 > 1 15 Be 0.00000000000000 0.75000000000000 0.75000000000000 9.012 > 1 16 Be 0.50000000000000 0.75000000000000 0.75000000000000 9.012 > 1 17 Be 0.25000000000000 0.00000000000000 0.25000000000000 9.012 > 1 18 Be 0.75000000000000 0.00000000000000 0.25000000000000 9.012 > 1 19 Be 0.25000000000000 0.50000000000000 0.25000000000000 9.012 > 1 20 Be 0.75000000000000 0.50000000000000 0.25000000000000 9.012 > 1 21 Be 0.25000000000000 0.00000000000000 0.75000000000000 9.012 > 1 22 Be 0.75000000000000 0.00000000000000 0.75000000000000 9.012 > 1 23 Be 0.25000000000000 0.50000000000000 0.75000000000000 9.012 > 1 24 Be 0.75000000000000 0.50000000000000 0.75000000000000 9.012 > 1 25 Be 0.25000000000000 0.25000000000000 0.00000000000000 9.012 > 1 26 Be 0.75000000000000 0.25000000000000 0.00000000000000 9.012 > 1 27 Be 0.25000000000000 0.75000000000000 0.00000000000000 9.012 > 1 28 Be 0.75000000000000 0.75000000000000 0.00000000000000 9.012 > 1 29 Be 0.25000000000000 0.25000000000000 0.50000000000000 9.012 > 1 30 Be 0.75000000000000 0.25000000000000 0.50000000000000 9.012 > 1 31 Be 0.25000000000000 0.75000000000000 0.50000000000000 9.012 > 1 32 Be 0.75000000000000 0.75000000000000 0.50000000000000 9.012 > 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 ---------------------------- 6.1023131 0.0000000 0.0000000 0.0000000 6.1023131 0.0000000 0.0000000 0.0000000 6.1023131 -------------------------- Born effective charges -------------------------- 1 Be 1.5176909 0.0000000 0.0000000 0.0000000 1.5176909 0.0000000 0.0000000 0.0000000 1.5176909 2 Se -1.5176909 0.0000000 0.0000000 0.0000000 -1.5176909 0.0000000 0.0000000 0.0000000 -1.5176909 ---------------------------------------------------------------------------- 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: 0.00000011 (xyz) 0.00000011 (xyz) 0.00000011 (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 18:51:52]------------------------- _ ___ _ __ __| | / _ \ '_ \ / _` | | __/ | | | (_| | \___|_| |_|\__,_| ---------------------------- ------ calculate LTC ------- ---------------------------- _ _____ _ __ | |__ ___ _ __ ___|___ / _ __ _ _ | '_ \| '_ \ / _ \| '_ \ / _ \ |_ \| '_ \| | | | | |_) | | | | (_) | | | | (_) |__) | |_) | |_| | | .__/|_| |_|\___/|_| |_|\___/____/| .__/ \__, | |_| |_| |___/ 3.23.0 -------------------------[time 2026-01-07 18:51:52]------------------------- Compiled with OpenMP support (max 128 threads). Running in phono3py.load mode. Python version 3.14.2 Spglib version 2.6.1 ----------------------------- General settings ----------------------------- Run mode: conductivity-RTA HDF5 data compression filter: gzip Crystal structure was read from "phono3py.yaml". Supercell (dim): [2 2 2] Primitive matrix: [0. 0.5 0.5] [0.5 0. 0.5] [0.5 0.5 0. ] Spacegroup: F-43m (216) ------------------------------ primitive cell ------------------------------ Lattice vectors: a 0.000000000000000 2.567734890000000 2.567734890000000 b 2.567734890000000 0.000000000000000 2.567734890000000 c 2.567734890000000 2.567734890000000 0.000000000000000 Atomic positions (fractional): 1 Be 0.00000000000000 0.00000000000000 0.00000000000000 9.012 2 Se 0.75000000000000 0.75000000000000 0.75000000000000 78.960 -------------------------------- supercell --------------------------------- Lattice vectors: a 10.270939560000000 0.000000000000000 0.000000000000000 b 0.000000000000000 10.270939560000000 0.000000000000000 c 0.000000000000000 0.000000000000000 10.270939560000000 Atomic positions (fractional): 1 Be 0.00000000000000 0.00000000000000 0.00000000000000 9.012 > 1 2 Be 0.50000000000000 0.00000000000000 0.00000000000000 9.012 > 1 3 Be 0.00000000000000 0.50000000000000 0.00000000000000 9.012 > 1 4 Be 0.50000000000000 0.50000000000000 0.00000000000000 9.012 > 1 5 Be 0.00000000000000 0.00000000000000 0.50000000000000 9.012 > 1 6 Be 0.50000000000000 0.00000000000000 0.50000000000000 9.012 > 1 7 Be 0.00000000000000 0.50000000000000 0.50000000000000 9.012 > 1 8 Be 0.50000000000000 0.50000000000000 0.50000000000000 9.012 > 1 9 Be 0.00000000000000 0.25000000000000 0.25000000000000 9.012 > 1 10 Be 0.50000000000000 0.25000000000000 0.25000000000000 9.012 > 1 11 Be 0.00000000000000 0.75000000000000 0.25000000000000 9.012 > 1 12 Be 0.50000000000000 0.75000000000000 0.25000000000000 9.012 > 1 13 Be 0.00000000000000 0.25000000000000 0.75000000000000 9.012 > 1 14 Be 0.50000000000000 0.25000000000000 0.75000000000000 9.012 > 1 15 Be 0.00000000000000 0.75000000000000 0.75000000000000 9.012 > 1 16 Be 0.50000000000000 0.75000000000000 0.75000000000000 9.012 > 1 17 Be 0.25000000000000 0.00000000000000 0.25000000000000 9.012 > 1 18 Be 0.75000000000000 0.00000000000000 0.25000000000000 9.012 > 1 19 Be 0.25000000000000 0.50000000000000 0.25000000000000 9.012 > 1 20 Be 0.75000000000000 0.50000000000000 0.25000000000000 9.012 > 1 21 Be 0.25000000000000 0.00000000000000 0.75000000000000 9.012 > 1 22 Be 0.75000000000000 0.00000000000000 0.75000000000000 9.012 > 1 23 Be 0.25000000000000 0.50000000000000 0.75000000000000 9.012 > 1 24 Be 0.75000000000000 0.50000000000000 0.75000000000000 9.012 > 1 25 Be 0.25000000000000 0.25000000000000 0.00000000000000 9.012 > 1 26 Be 0.75000000000000 0.25000000000000 0.00000000000000 9.012 > 1 27 Be 0.25000000000000 0.75000000000000 0.00000000000000 9.012 > 1 28 Be 0.75000000000000 0.75000000000000 0.00000000000000 9.012 > 1 29 Be 0.25000000000000 0.25000000000000 0.50000000000000 9.012 > 1 30 Be 0.75000000000000 0.25000000000000 0.50000000000000 9.012 > 1 31 Be 0.25000000000000 0.75000000000000 0.50000000000000 9.012 > 1 32 Be 0.75000000000000 0.75000000000000 0.50000000000000 9.012 > 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 ---------------------------- 6.1023131 0.0000000 0.0000000 0.0000000 6.1023131 0.0000000 0.0000000 0.0000000 6.1023131 -------------------------- Born effective charges -------------------------- 1 Be 1.5176909 0.0000000 0.0000000 0.0000000 1.5176909 0.0000000 0.0000000 0.0000000 1.5176909 2 Se -1.5176909 0.0000000 0.0000000 0.0000000 -1.5176909 0.0000000 0.0000000 0.0000000 -1.5176909 ---------------------------------------------------------------------------- fc3 was read from "fc3.hdf5". fc2 was read from "fc2.hdf5". ----------------------------- Force constants ------------------------------ Max drift of fc3: 0.00000011 (xyz) 0.00000011 (xyz) 0.00000011 (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 ... [ 17 17 17 ] 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: 1.28, Number of G-points: 307, Lambda: 0.33 Running harmonic phonon calculations... -------------------- Lattice thermal conductivity (RTA) -------------------- ======================= Grid point 0 (1/165) ======================= q-point: ( 0.00 0.00 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 4.63e-04 Number of triplets: 165 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 15.311 ( -0.000 0.000 0.000) 0.000 15.311 ( 0.000 0.000 -0.000) 0.000 15.311 ( -0.000 0.000 0.000) 0.000 ======================= Grid point 1 (2/165) ======================= q-point: ( 0.06 0.00 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 4.63e-04 Number of triplets: 489 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.654 ( -18.640 18.640 18.640) 32.285 0.654 ( -18.640 18.640 18.640) 32.285 1.211 ( -34.887 34.887 34.887) 60.426 15.295 ( 0.929 -0.929 -0.929) 1.608 15.295 ( 0.929 -0.929 -0.929) 1.608 17.146 ( 2.270 -2.270 -2.270) 3.931 ======================= Grid point 2 (3/165) ======================= q-point: ( 0.12 0.00 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 4.63e-04 Number of triplets: 489 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.268 ( -16.871 16.871 16.871) 29.221 1.268 ( -16.871 16.871 16.871) 29.221 2.385 ( -33.233 33.233 33.233) 57.561 15.248 ( 1.733 -1.733 -1.733) 3.001 15.248 ( 1.733 -1.733 -1.733) 3.001 17.041 ( 3.597 -3.597 -3.597) 6.230 ======================= Grid point 3 (4/165) ======================= q-point: ( 0.18 0.00 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 4.63e-04 Number of triplets: 489 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.803 ( -14.148 14.148 14.148) 24.506 1.803 ( -14.148 14.148 14.148) 24.506 3.481 ( -30.359 30.359 30.359) 52.584 15.179 ( 2.229 -2.229 -2.229) 3.860 15.179 ( 2.229 -2.229 -2.229) 3.860 16.916 ( 3.380 -3.380 -3.380) 5.855 ======================= Grid point 4 (5/165) ======================= q-point: ( 0.24 0.00 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 4.63e-04 Number of triplets: 489 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.233 ( -10.837 10.837 10.837) 18.771 2.233 ( -10.837 10.837 10.837) 18.771 4.457 ( -26.211 26.211 26.211) 45.400 15.101 ( 2.244 -2.244 -2.244) 3.887 15.101 ( 2.244 -2.244 -2.244) 3.887 16.826 ( 1.669 -1.669 -1.669) 2.890 ======================= Grid point 5 (6/165) ======================= q-point: ( 0.29 0.00 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 4.63e-04 Number of triplets: 489 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.547 ( -7.439 7.439 7.439) 12.884 2.547 ( -7.439 7.439 7.439) 12.884 5.270 ( -20.945 20.945 20.945) 36.278 15.030 ( 1.781 -1.781 -1.781) 3.085 15.030 ( 1.781 -1.781 -1.781) 3.085 16.810 ( -0.719 0.719 0.719) 1.245 ======================= Grid point 6 (7/165) ======================= q-point: ( 0.35 0.00 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 4.63e-04 Number of triplets: 489 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.749 ( -4.463 4.463 4.463) 7.729 2.749 ( -4.463 4.463 4.463) 7.729 5.888 ( -14.999 14.999 14.999) 25.979 14.981 ( 1.083 -1.083 -1.083) 1.875 14.981 ( 1.083 -1.083 -1.083) 1.875 16.868 ( -2.496 2.496 2.496) 4.322 ======================= Grid point 7 (8/165) ======================= q-point: ( 0.41 0.00 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 4.63e-04 Number of triplets: 489 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.862 ( -2.218 2.218 2.218) 3.841 2.862 ( -2.218 2.218 2.218) 3.841 6.299 ( -8.897 8.897 8.897) 15.410 14.955 ( 0.475 -0.475 -0.475) 0.823 14.955 ( 0.475 -0.475 -0.475) 0.823 16.962 ( -2.646 2.646 2.646) 4.582 ======================= Grid point 8 (9/165) ======================= q-point: ( 0.47 0.00 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 4.63e-04 Number of triplets: 489 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.910 ( -0.649 0.649 0.649) 1.123 2.910 ( -0.649 0.649 0.649) 1.123 6.502 ( -2.934 2.934 2.934) 5.081 14.945 ( 0.116 -0.116 -0.116) 0.201 14.945 ( 0.116 -0.116 -0.116) 0.201 17.031 ( -1.116 1.116 1.116) 1.933 ======================= Grid point 18 (10/165) ======================= q-point: ( 0.06 0.06 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 4.63e-04 Number of triplets: 405 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.859 ( 0.000 -0.000 36.897) 36.897 0.859 ( 0.000 -0.000 36.897) 36.897 1.251 ( 0.000 -0.000 53.915) 53.915 15.245 ( -0.000 0.000 -5.594) 5.594 15.245 ( -0.000 0.000 -5.594) 5.594 17.212 ( 0.000 -0.000 2.293) 2.293 ======================= Grid point 19 (11/165) ======================= q-point: ( 0.12 0.06 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 4.63e-04 Number of triplets: 1305 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.303 ( -3.662 3.662 34.447) 34.834 1.352 ( -6.349 6.349 32.772) 33.980 2.158 ( -22.824 22.824 44.593) 55.049 15.170 ( -0.252 0.252 -7.806) 7.814 15.217 ( -2.998 2.998 -7.094) 8.264 17.158 ( 6.363 -6.363 2.917) 9.460 ======================= Grid point 20 (12/165) ======================= q-point: ( 0.18 0.06 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 4.63e-04 Number of triplets: 1305 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.787 ( -5.808 5.808 29.683) 30.798 1.856 ( -7.024 7.024 27.442) 29.184 3.197 ( -26.426 26.426 36.325) 52.117 15.083 ( -0.642 0.642 -9.079) 9.124 15.200 ( -1.848 1.848 -5.821) 6.381 17.021 ( 7.495 -7.495 1.995) 10.786 ======================= Grid point 21 (13/165) ======================= q-point: ( 0.24 0.06 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 4.63e-04 Number of triplets: 1305 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.226 ( -4.702 4.702 25.375) 26.232 2.286 ( -5.463 5.463 22.218) 23.524 4.172 ( -25.506 25.506 29.201) 46.409 14.997 ( -1.156 1.156 -9.238) 9.382 15.166 ( 0.189 -0.189 -3.316) 3.327 16.883 ( 5.512 -5.512 0.750) 7.830 ======================= Grid point 22 (14/165) ======================= q-point: ( 0.29 0.06 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 4.63e-04 Number of triplets: 1305 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.575 ( -2.120 2.120 21.735) 21.941 2.610 ( -3.025 3.025 17.332) 17.852 5.017 ( -22.218 22.218 22.244) 38.498 14.928 ( -1.774 1.774 -8.422) 8.788 15.117 ( 1.929 -1.929 -0.935) 2.883 16.802 ( 1.600 -1.600 -0.224) 2.274 ======================= Grid point 23 (15/165) ======================= q-point: ( 0.35 0.06 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 4.63e-04 Number of triplets: 1305 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.821 ( 0.817 -0.817 18.890) 18.925 2.824 ( -0.536 0.536 13.144) 13.166 5.688 ( -17.407 17.407 15.365) 29.019 14.887 ( -2.370 2.370 -7.067) 7.822 15.060 ( 2.643 -2.643 0.361) 3.756 16.805 ( -2.352 2.352 -1.026) 3.481 ======================= Grid point 24 (16/165) ======================= q-point: ( 0.41 0.06 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 4.63e-04 Number of triplets: 1305 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.943 ( 1.485 -1.485 9.884) 10.105 2.976 ( 3.425 -3.425 16.975) 17.653 6.162 ( -11.812 11.812 8.772) 18.868 14.874 ( -2.756 2.756 -5.674) 6.884 15.008 ( 2.258 -2.258 0.467) 3.228 16.870 ( -4.567 4.567 -2.341) 6.870 ======================= Grid point 25 (17/165) ======================= q-point: ( 0.47 0.06 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 4.63e-04 Number of triplets: 1305 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.990 ( 2.886 -2.886 7.417) 8.465 3.061 ( 5.458 -5.458 15.936) 17.707 6.430 ( -6.006 6.006 2.585) 8.878 14.880 ( -2.835 2.835 -4.480) 6.012 14.969 ( 1.375 -1.375 -0.073) 1.946 16.940 ( -4.511 4.511 -4.562) 7.843 ======================= Grid point 26 (18/165) ======================= q-point: (-0.47 0.06 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 4.63e-04 Number of triplets: 1305 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.985 ( 3.870 -3.870 5.255) 7.588 3.096 ( 7.126 -7.126 15.457) 18.452 6.497 ( -0.195 0.195 -3.309) 3.321 14.899 ( -2.702 2.702 -3.335) 5.072 14.943 ( 0.533 -0.533 -0.640) 0.989 16.959 ( -2.912 2.912 -7.100) 8.208 ======================= Grid point 27 (19/165) ======================= q-point: (-0.41 0.06 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 4.63e-04 Number of triplets: 1305 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.932 ( 4.875 -4.875 2.818) 7.448 3.088 ( 8.940 -8.940 15.073) 19.673 6.363 ( 5.709 -5.709 -9.119) 12.179 14.929 ( -2.560 2.560 -1.903) 4.090 14.930 ( -0.163 0.163 -0.794) 0.827 16.913 ( -1.171 1.171 -8.755) 8.910 ======================= Grid point 28 (20/165) ======================= q-point: (-0.35 0.06 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 4.63e-04 Number of triplets: 1305 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.820 ( 6.343 -6.343 -0.234) 8.974 3.026 ( 11.416 -11.416 14.366) 21.611 6.025 ( 11.814 -11.814 -14.852) 22.354 14.934 ( -0.828 0.828 -0.480) 1.266 14.975 ( -2.525 2.525 -0.050) 3.571 16.829 ( -0.587 0.587 -8.521) 8.561 ======================= Grid point 29 (21/165) ======================= q-point: (-0.29 0.06 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 4.63e-04 Number of triplets: 1305 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.629 ( 8.512 -8.512 -3.761) 12.611 2.885 ( 14.782 -14.782 13.157) 24.701 5.483 ( 18.006 -18.006 -20.064) 32.419 14.957 ( -1.561 1.561 -0.223) 2.219 15.044 ( -2.497 2.497 1.902) 4.011 16.765 ( -1.590 1.590 -6.121) 6.522 ======================= Grid point 30 (22/165) ======================= q-point: (-0.24 0.06 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 4.63e-04 Number of triplets: 1305 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.340 ( 11.326 -11.326 -7.099) 17.520 2.643 ( 18.827 -18.827 11.559) 29.026 4.748 ( 23.953 -23.953 -23.836) 41.421 14.998 ( -2.452 2.452 -0.742) 3.546 15.129 ( -2.259 2.259 3.279) 4.578 16.774 ( -3.406 3.406 -2.247) 5.315 ======================= Grid point 31 (23/165) ======================= q-point: (-0.18 0.06 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 4.63e-04 Number of triplets: 1305 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.949 ( 14.528 -14.528 -9.150) 22.491 2.286 ( 22.940 -22.940 9.818) 33.895 3.854 ( 29.381 -29.381 -24.835) 48.408 15.051 ( -3.491 3.491 -1.917) 5.296 15.215 ( -1.699 1.699 3.470) 4.221 16.865 ( -4.672 4.672 1.413) 6.757 ======================= Grid point 32 (24/165) ======================= q-point: (-0.12 0.06 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 4.63e-04 Number of triplets: 1305 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.475 ( 17.792 -17.792 -8.171) 26.456 1.822 ( 26.172 -26.172 7.537) 37.773 2.856 ( 34.403 -34.403 -20.310) 52.722 15.115 ( -4.274 4.274 -2.381) 6.496 15.280 ( -0.953 0.953 2.283) 2.651 17.001 ( -4.591 4.591 2.758) 7.054 ======================= Grid point 33 (25/165) ======================= q-point: (-0.06 0.06 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 4.63e-04 Number of triplets: 729 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.977 ( 20.384 -20.384 0.000) 28.827 1.257 ( 27.324 -27.324 0.000) 38.642 1.872 ( 38.945 -38.945 0.000) 55.076 15.197 ( -4.186 4.186 0.000) 5.920 15.308 ( -0.307 0.307 0.000) 0.435 17.113 ( -3.280 3.280 0.000) 4.638 ======================= Grid point 36 (26/165) ======================= q-point: ( 0.12 0.12 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 4.63e-04 Number of triplets: 405 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.677 ( 0.000 -0.000 34.167) 34.167 1.677 ( 0.000 -0.000 34.167) 34.167 2.454 ( 0.000 -0.000 50.753) 50.753 15.065 ( -0.000 0.000 -9.863) 9.863 15.065 ( -0.000 0.000 -9.863) 9.863 17.292 ( 0.000 -0.000 4.644) 4.644 ======================= Grid point 37 (27/165) ======================= q-point: ( 0.18 0.12 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 4.63e-04 Number of triplets: 1305 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.085 ( -2.061 2.061 32.826) 32.955 2.087 ( -2.590 2.590 30.814) 31.031 3.182 ( -13.613 13.613 43.984) 48.013 14.951 ( -0.628 0.628 -10.982) 11.018 15.003 ( -4.662 4.662 -10.969) 12.798 17.260 ( 7.373 -7.373 5.842) 11.952 ======================= Grid point 38 (28/165) ======================= q-point: ( 0.24 0.12 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 4.63e-04 Number of triplets: 1305 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.476 ( -2.537 2.537 26.054) 26.300 2.503 ( -1.917 1.917 31.354) 31.471 4.013 ( -18.726 18.726 34.393) 43.408 14.847 ( -1.485 1.485 -11.089) 11.286 15.008 ( -6.029 6.029 -10.234) 13.321 17.118 ( 10.414 -10.414 6.032) 15.914 ======================= Grid point 39 (29/165) ======================= q-point: ( 0.29 0.12 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 4.63e-04 Number of triplets: 1305 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.789 ( -1.029 1.029 21.229) 21.279 2.873 ( 0.375 -0.375 29.614) 29.619 4.797 ( -19.514 19.514 25.089) 37.296 14.769 ( -2.460 2.460 -10.368) 10.936 15.033 ( -5.009 5.009 -7.903) 10.613 16.948 ( 9.227 -9.227 4.629) 13.846 ======================= Grid point 40 (30/165) ======================= q-point: ( 0.35 0.12 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 4.63e-04 Number of triplets: 1305 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 3.008 ( 1.039 -1.039 17.058) 17.121 3.159 ( 3.474 -3.474 27.893) 28.323 5.463 ( -17.491 17.491 16.603) 29.792 14.724 ( -3.403 3.403 -9.227) 10.407 15.047 ( -2.576 2.576 -5.200) 6.349 16.820 ( 4.844 -4.844 1.789) 7.080 ======================= Grid point 41 (31/165) ======================= q-point: ( 0.41 0.12 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 4.63e-04 Number of triplets: 1305 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 3.137 ( 3.052 -3.052 13.873) 14.529 3.355 ( 6.441 -6.441 26.514) 28.035 5.968 ( -13.595 13.595 9.075) 21.261 14.712 ( -4.139 4.139 -8.096) 9.990 15.029 ( -0.204 0.204 -3.308) 3.321 16.769 ( -0.248 0.248 -1.974) 2.005 ======================= Grid point 42 (32/165) ======================= q-point: ( 0.47 0.12 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 4.63e-04 Number of triplets: 1305 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 3.192 ( 4.711 -4.711 11.539) 13.324 3.478 ( 8.813 -8.813 25.632) 28.502 6.289 ( -8.632 8.632 2.423) 12.446 14.725 ( -4.567 4.567 -7.154) 9.638 14.987 ( 0.778 -0.778 -2.549) 2.776 16.770 ( -3.414 3.414 -6.021) 7.718 ======================= Grid point 43 (33/165) ======================= q-point: ( 0.53 0.12 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 4.63e-04 Number of triplets: 1305 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 3.189 ( 6.027 -6.027 9.542) 12.795 3.545 ( 10.586 -10.586 25.136) 29.257 6.418 ( -3.179 3.179 -3.622) 5.773 14.755 ( -4.756 4.756 -6.205) 9.151 14.943 ( 0.511 -0.511 -2.271) 2.383 16.769 ( -4.094 4.094 -9.642) 11.247 ======================= Grid point 44 (34/165) ======================= q-point: (-0.41 0.12 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 4.63e-04 Number of triplets: 1305 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 3.134 ( 7.232 -7.232 7.285) 12.558 3.570 ( 12.153 -12.153 24.696) 30.088 6.351 ( 2.526 -2.526 -9.334) 9.994 14.802 ( -4.872 4.872 -4.875) 8.441 14.917 ( -0.193 0.193 -1.584) 1.607 16.731 ( -3.421 3.421 -11.978) 12.918 ======================= Grid point 45 (35/165) ======================= q-point: (-0.35 0.12 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 4.63e-04 Number of triplets: 1305 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 3.021 ( 8.628 -8.628 4.452) 12.989 3.550 ( 14.071 -14.071 23.879) 31.083 6.088 ( 8.442 -8.442 -14.668) 18.913 14.869 ( -4.997 4.997 -2.993) 7.674 14.917 ( -0.732 0.732 -0.126) 1.043 16.661 ( -2.942 2.942 -12.289) 12.975 ======================= Grid point 46 (36/165) ======================= q-point: (-0.29 0.12 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 4.63e-04 Number of triplets: 1305 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.836 ( 10.425 -10.425 1.261) 14.797 3.464 ( 16.725 -16.725 22.215) 32.449 5.632 ( 14.481 -14.481 -18.906) 27.872 14.943 ( -0.747 0.747 1.350) 1.715 14.962 ( -4.993 4.993 -0.883) 7.116 16.604 ( -3.750 3.750 -10.177) 11.476 ======================= Grid point 47 (37/165) ======================= q-point: (-0.24 0.12 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 4.63e-04 Number of triplets: 1305 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.571 ( 12.630 -12.630 -1.479) 17.923 3.281 ( 20.044 -20.044 18.996) 34.123 5.003 ( 20.424 -20.424 -20.336) 35.325 14.974 ( -0.430 0.430 1.421) 1.546 15.073 ( -4.590 4.590 0.719) 6.531 16.617 ( -5.659 5.659 -5.901) 9.943 ======================= Grid point 48 (38/165) ======================= q-point: (-0.18 0.12 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 4.63e-04 Number of triplets: 1305 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.229 ( 15.035 -15.035 -2.479) 21.407 2.968 ( 23.357 -23.357 12.414) 35.288 4.255 ( 26.108 -26.108 -15.596) 40.081 14.995 ( -0.768 0.768 0.203) 1.105 15.180 ( -3.634 3.634 1.100) 5.256 16.725 ( -7.070 7.070 -1.452) 10.103 ======================= Grid point 49 (39/165) ======================= q-point: (-0.12 0.12 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 4.63e-04 Number of triplets: 729 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.840 ( 17.160 -17.160 0.000) 24.267 2.480 ( 25.622 -25.622 0.000) 36.235 3.495 ( 31.318 -31.318 0.000) 44.291 15.027 ( -2.294 2.294 0.000) 3.244 15.256 ( -2.286 2.286 0.000) 3.232 16.882 ( -6.676 6.676 0.000) 9.441 ======================= Grid point 54 (40/165) ======================= q-point: ( 0.18 0.18 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 4.63e-04 Number of triplets: 405 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.411 ( 0.000 -0.000 29.697) 29.697 2.411 ( 0.000 -0.000 29.697) 29.697 3.561 ( 0.000 -0.000 45.601) 45.601 14.811 ( -0.000 0.000 -11.851) 11.851 14.811 ( -0.000 0.000 -11.851) 11.851 17.425 ( 0.000 -0.000 6.929) 6.929 ======================= Grid point 55 (41/165) ======================= q-point: ( 0.24 0.18 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 4.63e-04 Number of triplets: 1305 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.744 ( -0.679 0.679 26.198) 26.216 2.782 ( -3.412 3.412 27.734) 28.150 4.144 ( -7.071 7.071 39.543) 40.788 14.686 ( -0.991 0.991 -11.728) 11.811 14.736 ( -5.118 5.118 -11.894) 13.923 17.420 ( 7.531 -7.531 7.942) 13.285 ======================= Grid point 56 (42/165) ======================= q-point: ( 0.29 0.18 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 4.63e-04 Number of triplets: 1305 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 3.029 ( 0.012 -0.012 21.955) 21.955 3.179 ( -3.311 3.311 27.037) 27.440 4.755 ( -10.867 10.867 30.123) 33.817 14.592 ( -2.137 2.137 -10.890) 11.302 14.757 ( -7.887 7.887 -11.172) 15.787 17.282 ( 11.984 -11.984 8.047) 18.761 ======================= Grid point 57 (43/165) ======================= q-point: ( 0.35 0.18 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 4.63e-04 Number of triplets: 1305 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 3.242 ( 1.449 -1.449 18.043) 18.159 3.533 ( -0.172 0.172 27.206) 27.207 5.314 ( -12.577 12.577 20.023) 26.783 14.535 ( -3.264 3.264 -9.772) 10.808 14.824 ( -8.109 8.109 -9.933) 15.171 17.079 ( 12.516 -12.516 6.468) 18.845 ======================= Grid point 58 (44/165) ======================= q-point: ( 0.41 0.18 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 4.63e-04 Number of triplets: 1305 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 3.378 ( 3.133 -3.133 15.004) 15.645 3.804 ( 3.926 -3.926 27.624) 28.177 5.776 ( -12.098 12.098 10.821) 20.243 14.515 ( -4.220 4.220 -8.773) 10.611 14.885 ( -6.219 6.219 -8.661) 12.344 16.878 ( 9.436 -9.436 3.063) 13.692 ======================= Grid point 59 (45/165) ======================= q-point: ( 0.47 0.18 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 4.63e-04 Number of triplets: 1305 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 3.446 ( 4.783 -4.783 12.800) 14.477 3.989 ( 7.593 -7.593 27.972) 29.962 6.106 ( -9.530 9.530 3.018) 13.811 14.525 ( -4.936 4.936 -8.020) 10.632 14.904 ( -3.569 3.569 -7.489) 9.031 16.725 ( 4.628 -4.628 -1.656) 6.751 ======================= Grid point 60 (46/165) ======================= q-point: ( 0.53 0.18 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 4.63e-04 Number of triplets: 1305 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 3.454 ( 6.334 -6.334 10.941) 14.141 4.103 ( 10.354 -10.354 28.113) 31.698 6.275 ( -5.417 5.417 -3.627) 8.476 14.556 ( -5.471 5.471 -7.274) 10.619 14.886 ( -1.939 1.939 -6.226) 6.803 16.620 ( 0.689 -0.689 -6.418) 6.491 ======================= Grid point 61 (47/165) ======================= q-point: (-0.41 0.18 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 4.63e-04 Number of triplets: 1305 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 3.405 ( 7.848 -7.848 8.833) 14.185 4.163 ( 12.374 -12.374 27.805) 32.853 6.267 ( -0.400 0.400 -9.464) 9.481 14.610 ( -5.961 5.961 -6.111) 10.413 14.865 ( -1.816 1.816 -4.418) 5.110 16.536 ( -1.330 1.330 -9.807) 9.986 ======================= Grid point 62 (48/165) ======================= q-point: (-0.35 0.18 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 4.63e-04 Number of triplets: 1305 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 3.294 ( 9.414 -9.414 6.166) 14.672 4.171 ( 14.164 -14.164 26.508) 33.225 6.077 ( 5.068 -5.068 -14.306) 16.000 14.692 ( -6.446 6.446 -4.311) 10.084 14.876 ( -2.349 2.349 -1.784) 3.771 16.457 ( -2.208 2.208 -10.941) 11.378 ======================= Grid point 63 (49/165) ======================= q-point: (-0.29 0.18 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 4.63e-04 Number of triplets: 1305 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 3.113 ( 11.066 -11.066 3.179) 15.969 4.111 ( 16.250 -16.250 23.091) 32.578 5.715 ( 10.688 -10.688 -16.746) 22.559 14.806 ( -6.728 6.728 -2.173) 9.760 14.927 ( -2.303 2.303 0.791) 3.351 16.400 ( -3.360 3.360 -9.349) 10.488 ======================= Grid point 64 (50/165) ======================= q-point: (-0.24 0.18 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 4.63e-04 Number of triplets: 1305 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.862 ( 12.727 -12.727 0.704) 18.012 3.935 ( 18.801 -18.801 15.029) 30.541 5.226 ( 16.226 -16.226 -13.261) 26.503 14.945 ( -6.452 6.452 -0.469) 9.137 14.981 ( -1.006 1.006 1.350) 1.961 16.416 ( -5.557 5.557 -4.958) 9.292 ======================= Grid point 65 (51/165) ======================= q-point: (-0.18 0.18 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 4.63e-04 Number of triplets: 729 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.555 ( 14.184 -14.184 0.000) 20.060 3.565 ( 21.421 -21.421 0.000) 30.294 4.709 ( 21.504 -21.504 0.000) 30.411 14.997 ( 0.163 -0.163 0.000) 0.230 15.080 ( -5.379 5.379 0.000) 7.606 16.541 ( -7.438 7.438 0.000) 10.519 ======================= Grid point 72 (52/165) ======================= q-point: ( 0.24 0.24 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 4.63e-04 Number of triplets: 405 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 3.026 ( 0.000 -0.000 23.779) 23.779 3.026 ( 0.000 -0.000 23.779) 23.779 4.530 ( 0.000 -0.000 38.745) 38.745 14.541 ( -0.000 0.000 -11.293) 11.293 14.541 ( -0.000 0.000 -11.293) 11.293 17.606 ( 0.000 -0.000 8.748) 8.748 ======================= Grid point 73 (53/165) ======================= q-point: ( 0.29 0.24 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 4.63e-04 Number of triplets: 1305 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 3.277 ( 0.259 -0.259 20.196) 20.199 3.344 ( -5.090 5.090 21.203) 22.392 4.978 ( -2.526 2.526 33.013) 33.206 14.431 ( -1.177 1.177 -10.186) 10.321 14.476 ( -4.976 4.976 -10.464) 12.610 17.618 ( 7.730 -7.730 9.181) 14.276 ======================= Grid point 74 (54/165) ======================= q-point: ( 0.35 0.24 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 4.63e-04 Number of triplets: 1305 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 3.473 ( 1.108 -1.108 16.623) 16.697 3.723 ( -6.714 6.714 20.245) 22.361 5.385 ( -3.872 3.872 24.733) 25.332 14.362 ( -2.321 2.321 -8.911) 9.496 14.513 ( -7.961 7.961 -9.920) 15.005 17.475 ( 13.204 -13.204 8.607) 20.561 ======================= Grid point 75 (55/165) ======================= q-point: ( 0.41 0.24 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 4.63e-04 Number of triplets: 1305 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 3.607 ( 2.267 -2.267 13.758) 14.126 4.092 ( -4.325 4.325 21.107) 21.975 5.718 ( -5.133 5.133 15.366) 16.994 14.331 ( -3.311 3.311 -7.875) 9.162 14.594 ( -8.612 8.612 -9.868) 15.675 17.231 ( 15.209 -15.209 6.633) 22.509 ======================= Grid point 76 (56/165) ======================= q-point: ( 0.47 0.24 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 4.63e-04 Number of triplets: 1305 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 3.685 ( 3.613 -3.613 11.665) 12.734 4.392 ( 0.334 -0.334 23.095) 23.100 5.967 ( -5.759 5.759 6.102) 10.177 14.331 ( -4.130 4.130 -7.177) 9.253 14.666 ( -7.428 7.428 -9.991) 14.497 16.953 ( 13.641 -13.641 3.357) 19.581 ======================= Grid point 77 (57/165) ======================= q-point: ( 0.53 0.24 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 4.63e-04 Number of triplets: 1305 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 3.709 ( 5.143 -5.143 9.898) 12.283 4.604 ( 5.210 -5.210 25.032) 26.094 6.113 ( -4.785 4.785 -2.215) 7.120 14.355 ( -4.874 4.874 -6.544) 9.505 14.704 ( -5.641 5.641 -9.409) 12.336 16.699 ( 9.734 -9.734 -0.600) 13.779 ======================= Grid point 78 (58/165) ======================= q-point: (-0.41 0.24 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 4.63e-04 Number of triplets: 1305 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 3.674 ( 6.863 -6.863 7.876) 12.499 4.730 ( 9.193 -9.193 25.815) 28.903 6.127 ( -2.008 2.008 -9.106) 9.538 14.406 ( -5.681 5.681 -5.514) 9.745 14.721 ( -4.624 4.624 -7.378) 9.859 16.498 ( 5.491 -5.491 -4.047) 8.757 ======================= Grid point 79 (59/165) ======================= q-point: (-0.35 0.24 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 4.63e-04 Number of triplets: 1305 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 3.572 ( 8.697 -8.697 5.295) 13.391 4.772 ( 12.243 -12.243 24.031) 29.619 5.996 ( 1.988 -1.988 -13.502) 13.791 14.492 ( -6.566 6.566 -3.818) 10.039 14.760 ( -4.700 4.700 -4.032) 7.774 16.354 ( 2.194 -2.194 -5.637) 6.435 ======================= Grid point 80 (60/165) ======================= q-point: (-0.29 0.24 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 4.63e-04 Number of triplets: 1305 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 3.396 ( 10.465 -10.465 2.397) 14.992 4.701 ( 14.761 -14.761 16.449) 26.577 5.745 ( 6.559 -6.559 -11.838) 15.040 14.620 ( -7.276 7.276 -1.718) 10.433 14.844 ( -4.784 4.784 -0.811) 6.814 16.273 ( -0.346 0.346 -4.380) 4.407 ======================= Grid point 81 (61/165) ======================= q-point: (-0.24 0.24 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 4.63e-04 Number of triplets: 729 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 3.152 ( 11.905 -11.905 0.000) 16.836 4.439 ( 16.900 -16.900 0.000) 23.900 5.463 ( 11.457 -11.457 0.000) 16.202 14.780 ( -7.359 7.359 0.000) 10.407 14.939 ( -3.368 3.368 0.000) 4.764 16.284 ( -3.098 3.098 0.000) 4.382 ======================= Grid point 90 (62/165) ======================= q-point: ( 0.29 0.29 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 4.63e-04 Number of triplets: 405 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 3.495 ( 0.000 -0.000 17.101) 17.101 3.495 ( 0.000 -0.000 17.101) 17.101 5.327 ( 0.000 -0.000 30.674) 30.674 14.309 ( -0.000 0.000 -8.773) 8.773 14.309 ( -0.000 0.000 -8.773) 8.773 17.817 ( 0.000 -0.000 9.512) 9.512 ======================= Grid point 91 (63/165) ======================= q-point: ( 0.35 0.29 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 4.63e-04 Number of triplets: 1305 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 3.666 ( 0.504 -0.504 13.812) 13.830 3.751 ( -6.490 6.490 14.330) 17.018 5.648 ( 0.369 -0.369 25.333) 25.338 14.230 ( -1.097 1.097 -7.254) 7.419 14.268 ( -4.288 4.288 -7.642) 9.756 17.830 ( 8.104 -8.104 9.121) 14.647 ======================= Grid point 92 (64/165) ======================= q-point: ( 0.41 0.29 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 4.63e-04 Number of triplets: 1305 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 3.790 ( 1.139 -1.139 11.095) 11.211 4.103 ( -10.107 10.107 12.967) 19.299 5.883 ( 1.175 -1.175 18.670) 18.744 14.190 ( -1.997 1.997 -6.071) 6.696 14.311 ( -6.707 6.707 -7.545) 12.120 17.666 ( 14.348 -14.348 7.763) 21.726 ======================= Grid point 93 (65/165) ======================= q-point: ( 0.47 0.29 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 4.63e-04 Number of triplets: 1305 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 3.869 ( 1.983 -1.983 9.092) 9.515 4.487 ( -9.775 9.775 13.329) 19.203 6.023 ( 1.554 -1.554 11.229) 11.442 14.179 ( -2.745 2.745 -5.313) 6.580 14.385 ( -7.254 7.254 -8.108) 13.077 17.373 ( 17.315 -17.315 5.477) 25.093 ======================= Grid point 94 (66/165) ======================= q-point: ( 0.53 0.29 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 4.63e-04 Number of triplets: 1305 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 3.905 ( 3.210 -3.210 7.392) 8.675 4.837 ( -6.133 6.133 15.265) 17.557 6.069 ( 1.580 -1.580 3.008) 3.747 14.193 ( -3.502 3.502 -4.685) 6.817 14.451 ( -6.698 6.698 -8.213) 12.537 17.024 ( 16.631 -16.631 2.651) 23.669 ======================= Grid point 95 (67/165) ======================= q-point: ( 0.59 0.29 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 4.63e-04 Number of triplets: 1305 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 3.887 ( 4.901 -4.901 5.419) 8.798 5.104 ( -0.385 0.385 17.731) 17.739 6.018 ( 1.596 -1.596 -5.545) 5.987 14.235 ( -4.450 4.450 -3.704) 7.302 14.510 ( -6.082 6.082 -6.671) 10.885 16.694 ( 13.127 -13.127 0.036) 18.565 ======================= Grid point 96 (68/165) ======================= q-point: (-0.35 0.29 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 4.63e-04 Number of triplets: 1305 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 3.800 ( 6.923 -6.923 2.873) 10.204 5.238 ( 6.609 -6.609 16.404) 18.880 5.882 ( 1.408 -1.408 -10.438) 10.627 14.317 ( -5.620 5.620 -2.067) 8.213 14.589 ( -6.011 6.011 -3.367) 9.144 16.438 ( 8.403 -8.403 -1.261) 11.951 ======================= Grid point 97 (69/165) ======================= q-point: (-0.29 0.29 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 4.63e-04 Number of triplets: 729 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 3.634 ( 8.933 -8.933 0.000) 12.633 5.121 ( 12.463 -12.463 0.000) 17.625 5.770 ( 2.447 -2.447 0.000) 3.460 14.447 ( -6.741 6.741 0.000) 9.533 14.709 ( -6.006 6.006 0.000) 8.493 16.289 ( 3.781 -3.781 0.000) 5.347 ======================= Grid point 108 (70/165) ======================= q-point: ( 0.35 0.35 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 4.63e-04 Number of triplets: 405 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 3.812 ( 0.000 -0.000 10.699) 10.699 3.812 ( 0.000 -0.000 10.699) 10.699 5.931 ( 0.000 -0.000 21.974) 21.974 14.145 ( -0.000 0.000 -5.508) 5.508 14.145 ( -0.000 0.000 -5.508) 5.508 18.029 ( 0.000 -0.000 8.691) 8.691 ======================= Grid point 109 (71/165) ======================= q-point: ( 0.41 0.35 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 4.63e-04 Number of triplets: 1305 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 3.915 ( 0.306 -0.306 8.074) 8.086 4.007 ( -7.447 7.447 8.239) 13.372 6.135 ( 1.895 -1.895 17.093) 17.302 14.100 ( -0.811 0.811 -4.160) 4.315 14.128 ( -3.207 3.207 -4.583) 6.448 18.023 ( 8.525 -8.525 7.429) 14.161 ======================= Grid point 110 (72/165) ======================= q-point: ( 0.47 0.35 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 4.63e-04 Number of triplets: 1305 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 3.985 ( 0.628 -0.628 6.128) 6.192 4.326 ( -12.427 12.427 6.741) 18.822 6.234 ( 3.916 -3.916 11.796) 13.031 14.083 ( -1.416 1.416 -3.300) 3.860 14.171 ( -4.864 4.864 -4.685) 8.323 17.820 ( 15.267 -15.267 5.463) 22.271 ======================= Grid point 111 (73/165) ======================= q-point: ( 0.53 0.35 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 4.63e-04 Number of triplets: 1305 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 4.024 ( 1.350 -1.350 4.473) 4.864 4.707 ( -13.866 13.866 6.048) 20.521 6.226 ( 5.789 -5.789 6.285) 10.321 14.089 ( -2.047 2.047 -2.619) 3.903 14.235 ( -5.417 5.417 -4.670) 8.972 17.473 ( 18.667 -18.667 3.130) 26.584 ======================= Grid point 112 (74/165) ======================= q-point: ( 0.59 0.35 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 4.63e-04 Number of triplets: 1305 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 4.020 ( 2.737 -2.737 2.532) 4.625 5.075 ( -12.048 12.048 5.289) 17.840 6.113 ( 7.572 -7.572 0.955) 10.751 14.120 ( -2.954 2.954 -1.626) 4.483 14.315 ( -5.652 5.652 -3.216) 8.615 17.067 ( 18.147 -18.147 1.016) 25.684 ======================= Grid point 113 (75/165) ======================= q-point: (-0.35 0.35 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 4.63e-04 Number of triplets: 729 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 3.950 ( 4.730 -4.730 0.000) 6.690 5.337 ( -6.288 6.288 0.000) 8.892 5.926 ( 7.640 -7.640 0.000) 10.804 14.192 ( -4.226 4.226 0.000) 5.977 14.429 ( -6.000 6.000 0.000) 8.486 16.695 ( 14.267 -14.267 0.000) 20.177 ======================= Grid point 126 (76/165) ======================= q-point: ( 0.41 0.41 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 4.63e-04 Number of triplets: 405 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 3.994 ( 0.000 -0.000 5.489) 5.489 3.994 ( 0.000 -0.000 5.489) 5.489 6.333 ( 0.000 -0.000 13.126) 13.126 14.053 ( -0.000 0.000 -2.686) 2.686 14.053 ( -0.000 0.000 -2.686) 2.686 18.202 ( 0.000 -0.000 6.130) 6.130 ======================= Grid point 127 (77/165) ======================= q-point: ( 0.47 0.41 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 4.63e-04 Number of triplets: 1305 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 4.046 ( -0.016 0.016 3.561) 3.562 4.139 ( -7.970 7.970 3.571) 11.824 6.429 ( 2.483 -2.483 8.599) 9.288 14.034 ( -0.504 0.504 -1.744) 1.884 14.053 ( -2.178 2.178 -2.033) 3.691 18.159 ( 8.837 -8.837 4.189) 13.181 ======================= Grid point 128 (78/165) ======================= q-point: ( 0.53 0.41 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 4.63e-04 Number of triplets: 1305 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 4.076 ( 0.170 -0.170 1.927) 1.942 4.424 ( -13.509 13.509 2.020) 19.211 6.417 ( 4.933 -4.933 4.059) 8.071 14.035 ( -0.978 0.978 -1.014) 1.715 14.099 ( -3.514 3.514 -1.591) 5.218 17.907 ( 15.771 -15.771 1.976) 22.391 ======================= Grid point 129 (79/165) ======================= q-point: (-0.41 -0.59 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 4.63e-04 Number of triplets: 729 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 4.076 ( 1.046 -1.046 0.000) 1.480 4.774 ( -15.277 15.277 0.000) 21.605 6.300 ( 7.122 -7.122 0.000) 10.072 14.059 ( -1.739 1.739 0.000) 2.459 14.181 ( -4.584 4.584 0.000) 6.482 17.510 ( 19.131 -19.131 0.000) 27.056 ======================= Grid point 145 (80/165) ======================= q-point: ( 0.47 0.47 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 4.63e-04 Number of triplets: 405 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 4.074 ( 0.000 -0.000 1.634) 1.634 4.074 ( 0.000 -0.000 1.634) 1.634 6.533 ( 0.000 -0.000 4.356) 4.356 14.015 ( -0.000 0.000 -0.753) 0.753 14.015 ( -0.000 0.000 -0.753) 0.753 18.300 ( 0.000 -0.000 2.213) 2.213 ======================= Grid point 146 (81/165) ======================= q-point: (-0.47 -0.53 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 4.63e-04 Number of triplets: 729 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 4.085 ( -0.163 0.163 0.000) 0.231 4.179 ( -8.133 8.133 0.000) 11.501 6.528 ( 2.608 -2.608 0.000) 3.688 14.015 ( -0.375 0.375 0.000) 0.530 14.031 ( -1.751 1.751 0.000) 2.477 18.208 ( 8.950 -8.950 0.000) 12.657 ======================= Grid point 330 (82/165) ======================= q-point: ( 0.18 0.12 0.06) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 4.63e-04 Number of triplets: 1305 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.626 ( 0.000 1.074 32.017) 32.035 1.936 ( 0.000 20.104 30.358) 36.411 2.818 ( 0.000 26.188 42.175) 49.644 15.058 ( -0.000 -0.636 -7.730) 7.756 15.178 ( -0.000 7.175 -9.863) 12.197 17.124 ( -0.000 -12.066 3.510) 12.566 ======================= Grid point 331 (83/165) ======================= q-point: ( 0.24 0.12 0.06) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 4.63e-04 Number of triplets: 2457 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.027 ( -5.262 2.181 27.849) 28.426 2.450 ( 9.097 20.762 27.591) 35.708 3.659 ( -15.808 25.063 34.787) 45.697 14.980 ( -0.222 1.467 -7.649) 7.792 15.146 ( -1.182 5.708 -9.682) 11.302 16.988 ( 2.817 -14.081 3.060) 14.683 ======================= Grid point 332 (84/165) ======================= q-point: ( 0.29 0.12 0.06) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 4.63e-04 Number of triplets: 2457 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.408 ( -5.470 1.295 23.719) 24.376 2.838 ( 14.009 18.055 24.531) 33.527 4.504 ( -21.001 22.567 26.841) 40.874 14.914 ( 0.635 3.655 -8.648) 9.411 15.116 ( -1.679 2.127 -6.286) 6.845 16.835 ( 1.154 -12.497 1.873) 12.689 ======================= Grid point 333 (85/165) ======================= q-point: ( 0.35 0.12 0.06) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 4.63e-04 Number of triplets: 2457 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.715 ( -3.062 -0.040 19.906) 20.141 3.108 ( 16.738 13.988 21.519) 30.642 5.246 ( -20.425 18.796 19.254) 33.781 14.854 ( -0.269 4.402 -9.248) 10.246 15.084 ( -0.498 -1.403 -2.424) 2.845 16.737 ( -3.160 -8.062 0.149) 8.661 ======================= Grid point 334 (86/165) ======================= q-point: ( 0.41 0.12 0.06) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 4.63e-04 Number of triplets: 2457 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.932 ( 0.437 -0.982 16.470) 16.505 3.274 ( 18.299 9.672 19.350) 28.334 5.829 ( -16.857 13.960 12.125) 25.021 14.813 ( -2.312 4.010 -8.782) 9.927 15.039 ( 0.613 -3.577 -0.188) 3.634 16.726 ( -7.412 -3.230 -1.929) 8.312 ======================= Grid point 335 (87/165) ======================= q-point: ( 0.47 0.12 0.06) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 4.63e-04 Number of triplets: 2457 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 3.064 ( 4.069 -1.125 13.377) 14.027 3.363 ( 18.931 5.602 18.378) 26.972 6.224 ( -11.854 8.506 5.545) 15.608 14.796 ( -4.282 2.995 -7.853) 9.433 14.990 ( 0.693 -3.590 0.481) 3.688 16.771 ( -9.555 -0.407 -4.425) 10.538 ======================= Grid point 336 (88/165) ======================= q-point: ( 0.53 0.12 0.06) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 4.63e-04 Number of triplets: 2457 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 3.124 ( 7.406 -0.485 10.442) 12.811 3.398 ( 18.819 1.829 18.405) 26.387 6.422 ( -6.310 2.844 -0.539) 6.942 14.795 ( -5.775 1.199 -6.894) 9.073 14.958 ( 0.451 -1.536 0.466) 1.667 16.815 ( -9.224 0.163 -7.143) 11.667 ======================= Grid point 348 (89/165) ======================= q-point: ( 0.24 0.18 0.06) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 4.63e-04 Number of triplets: 1305 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.352 ( 0.000 -3.337 30.441) 30.623 2.606 ( 0.000 15.776 27.596) 31.787 3.764 ( 0.000 15.895 39.801) 42.857 14.849 ( -0.000 3.101 -10.496) 10.944 14.909 ( -0.000 7.546 -12.518) 14.617 17.247 ( -0.000 -14.450 6.844) 15.989 ======================= Grid point 349 (90/165) ======================= q-point: ( 0.29 0.18 0.06) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 4.63e-04 Number of triplets: 2457 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.673 ( -3.232 -2.974 27.500) 27.848 3.054 ( 7.084 16.739 24.707) 30.673 4.424 ( -10.573 15.997 31.621) 36.980 14.757 ( 1.240 4.640 -11.637) 12.589 14.903 ( -4.967 8.404 -10.387) 14.255 17.110 ( 4.013 -18.101 6.977) 19.810 ======================= Grid point 350 (91/165) ======================= q-point: ( 0.35 0.18 0.06) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 4.63e-04 Number of triplets: 2457 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.965 ( -1.916 -3.059 23.770) 24.043 3.391 ( 12.090 13.209 23.525) 29.565 5.068 ( -15.547 15.416 22.262) 31.224 14.673 ( -0.915 4.441 -11.586) 12.442 14.953 ( -4.683 7.851 -7.799) 12.016 16.926 ( 3.798 -17.536 5.507) 18.769 ======================= Grid point 351 (92/165) ======================= q-point: ( 0.41 0.18 0.06) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 4.63e-04 Number of triplets: 2457 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 3.183 ( 1.705 -2.768 19.787) 20.053 3.625 ( 14.785 7.723 23.475) 28.798 5.622 ( -15.846 13.442 13.526) 24.794 14.619 ( -3.687 3.757 -10.588) 11.824 14.995 ( -2.311 5.292 -5.505) 7.978 16.768 ( 0.211 -13.115 2.248) 13.308 ======================= Grid point 352 (93/165) ======================= q-point: ( 0.47 0.18 0.06) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 4.63e-04 Number of triplets: 2457 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 3.317 ( 5.829 -2.139 16.171) 17.322 3.775 ( 16.094 2.203 24.021) 28.998 6.036 ( -13.130 9.938 5.936) 17.504 14.599 ( -6.006 3.039 -9.449) 11.602 14.997 ( 0.167 2.311 -3.730) 4.391 16.677 ( -4.282 -7.180 -2.233) 8.653 ======================= Grid point 353 (94/165) ======================= q-point: ( 0.53 0.18 0.06) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 4.63e-04 Number of triplets: 2457 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 3.376 ( 9.449 -1.563 13.167) 16.282 3.863 ( 16.696 -2.365 24.643) 29.860 6.280 ( -8.719 5.325 -0.642) 10.237 14.605 ( -7.658 2.130 -8.551) 11.675 14.969 ( 1.468 1.311 -2.473) 3.161 16.638 ( -6.970 -2.617 -6.731) 10.036 ======================= Grid point 354 (95/165) ======================= q-point: (-0.41 0.18 0.06) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 4.63e-04 Number of triplets: 2457 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 3.369 ( 12.382 -1.293 10.443) 16.249 3.907 ( 16.950 -5.948 24.958) 30.751 6.340 ( -3.446 0.144 -6.533) 7.387 14.624 ( -9.027 0.666 -7.730) 11.904 14.949 ( 1.848 2.705 -1.257) 3.509 16.609 ( -7.048 0.053 -10.037) 12.264 ======================= Grid point 355 (96/165) ======================= q-point: (-0.35 0.18 0.06) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 4.63e-04 Number of triplets: 2457 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 3.301 ( 14.900 -1.420 7.508) 16.745 3.910 ( 17.200 -9.100 24.634) 31.393 6.212 ( 2.371 -5.175 -11.837) 13.135 14.651 ( -10.545 -1.196 -6.383) 12.385 14.964 ( 1.861 4.658 0.137) 5.018 16.570 ( -5.226 2.374 -11.238) 12.619 ======================= Grid point 356 (97/165) ======================= q-point: (-0.29 0.18 0.06) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 4.63e-04 Number of triplets: 2457 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 3.165 ( 17.343 -1.963 4.230) 17.959 3.862 ( 17.873 -12.430 23.202) 31.817 5.899 ( 8.755 -10.242 -16.013) 20.927 14.697 ( -12.188 -2.841 -4.007) 13.141 15.008 ( 1.317 4.512 0.921) 4.789 16.539 ( -2.516 6.260 -9.761) 11.866 ======================= Grid point 357 (98/165) ======================= q-point: (-0.24 0.18 0.06) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 4.63e-04 Number of triplets: 2457 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.954 ( 19.902 -2.838 1.090) 20.133 3.735 ( 19.263 -16.189 19.774) 32.003 5.420 ( 15.773 -14.644 -17.468) 27.719 14.775 ( -13.178 -4.143 -0.976) 13.848 15.044 ( -0.476 1.325 0.028) 1.408 16.565 ( 0.220 12.116 -5.800) 13.435 ======================= Grid point 358 (99/165) ======================= q-point: (-0.18 0.18 0.06) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 4.63e-04 Number of triplets: 2457 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.673 ( 22.592 -3.736 -0.830) 22.914 3.485 ( 21.329 -19.935 12.468) 31.746 4.826 ( 23.256 -18.210 -13.101) 32.312 14.871 ( -11.549 -4.853 1.204) 12.585 15.052 ( -4.631 -2.710 -1.550) 5.585 16.680 ( 2.193 17.070 -1.480) 17.274 ======================= Grid point 359 (100/165) ======================= q-point: (-0.12 0.18 0.06) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 4.63e-04 Number of triplets: 1305 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.345 ( 25.327 -3.960 -0.000) 25.634 3.058 ( 24.096 -22.076 -0.000) 32.680 4.208 ( 30.237 -21.555 -0.000) 37.133 14.934 ( -6.918 -3.794 0.000) 7.890 15.081 ( -10.581 -5.490 0.000) 11.920 16.849 ( 3.031 17.838 -0.000) 18.094 ======================= Grid point 366 (101/165) ======================= q-point: ( 0.29 0.24 0.06) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 4.63e-04 Number of triplets: 1305 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.995 ( 0.000 -2.372 25.397) 25.508 3.182 ( 0.000 12.825 22.357) 25.774 4.621 ( 0.000 7.638 34.695) 35.526 14.580 ( -0.000 3.133 -12.226) 12.621 14.646 ( -0.000 8.615 -10.409) 13.512 17.426 ( -0.000 -15.056 8.605) 17.342 ======================= Grid point 367 (102/165) ======================= q-point: ( 0.35 0.24 0.06) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 4.63e-04 Number of triplets: 2457 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 3.253 ( 0.063 -1.663 22.645) 22.706 3.568 ( 1.652 13.620 19.971) 24.229 5.094 ( -5.515 7.504 26.735) 28.311 14.482 ( -1.222 2.982 -11.540) 11.981 14.679 ( -3.692 11.727 -9.365) 15.455 17.288 ( 4.980 -19.993 8.313) 22.217 ======================= Grid point 368 (103/165) ======================= q-point: ( 0.41 0.24 0.06) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 4.63e-04 Number of triplets: 2457 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 3.459 ( 3.522 -0.611 18.825) 19.162 3.904 ( 3.828 9.261 20.910) 23.187 5.521 ( -9.149 7.815 17.313) 21.084 14.417 ( -3.818 2.481 -10.167) 11.140 14.761 ( -3.942 12.358 -8.834) 15.694 17.067 ( 6.294 -21.145 6.465) 22.990 ======================= Grid point 369 (104/165) ======================= q-point: ( 0.47 0.24 0.06) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 4.63e-04 Number of triplets: 2457 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 3.590 ( 7.229 0.089 15.412) 17.023 4.165 ( 6.945 3.037 23.081) 24.293 5.869 ( -10.332 7.514 8.178) 15.169 14.391 ( -6.029 2.108 -8.913) 10.965 14.834 ( -2.312 10.797 -8.323) 13.827 16.830 ( 4.133 -18.389 2.981) 19.082 ======================= Grid point 370 (105/165) ======================= q-point: ( 0.53 0.24 0.06) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 4.63e-04 Number of triplets: 2457 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 3.651 ( 10.307 0.100 12.776) 16.416 4.344 ( 10.007 -2.622 24.901) 26.964 6.105 ( -8.899 5.621 0.263) 10.529 14.396 ( -7.632 1.750 -8.059) 11.236 14.868 ( 0.082 8.726 -7.219) 11.326 16.632 ( 0.227 -13.089 -1.550) 13.183 ======================= Grid point 371 (106/165) ======================= q-point: ( 0.59 0.24 0.06) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 4.63e-04 Number of triplets: 2457 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 3.649 ( 12.880 -0.456 10.415) 16.570 4.451 ( 12.254 -7.065 25.762) 29.390 6.198 ( -5.362 2.176 -6.374) 8.609 14.419 ( -9.066 1.011 -7.394) 11.742 14.879 ( 1.949 8.149 -5.121) 9.819 16.489 ( -2.904 -7.415 -5.761) 9.829 ======================= Grid point 372 (107/165) ======================= q-point: (-0.35 0.24 0.06) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 4.63e-04 Number of triplets: 2457 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 3.583 ( 15.190 -1.382 7.768) 17.117 4.493 ( 13.635 -10.630 25.227) 30.583 6.129 ( -0.450 -2.089 -11.654) 11.848 14.458 ( -10.902 -0.252 -6.327) 12.608 14.906 ( 2.759 9.014 -2.271) 9.697 16.393 ( -3.830 -2.255 -8.127) 9.263 ======================= Grid point 373 (108/165) ======================= q-point: (-0.29 0.24 0.06) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 4.63e-04 Number of triplets: 2457 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 3.446 ( 17.366 -2.480 4.715) 18.165 4.466 ( 14.562 -13.926 22.247) 30.015 5.900 ( 5.390 -6.330 -14.407) 16.633 14.524 ( -13.235 -1.583 -4.284) 14.001 14.967 ( 2.559 8.573 0.130) 8.948 16.343 ( -2.626 3.411 -7.666) 8.792 ======================= Grid point 374 (109/165) ======================= q-point: (-0.24 0.24 0.06) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 4.63e-04 Number of triplets: 2457 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 3.237 ( 19.391 -3.521 1.764) 19.787 4.331 ( 15.623 -17.219 14.378) 27.337 5.551 ( 11.913 -10.046 -11.460) 19.344 14.629 ( -15.305 -2.679 -1.642) 15.624 15.028 ( 1.406 4.476 0.620) 4.732 16.368 ( -0.250 10.523 -4.263) 11.357 ======================= Grid point 375 (110/165) ======================= q-point: (-0.18 0.24 0.06) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 4.63e-04 Number of triplets: 1305 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.968 ( 21.158 -4.148 -0.000) 21.560 4.016 ( 17.683 -19.655 0.000) 26.439 5.169 ( 18.308 -13.750 -0.000) 22.897 14.765 ( -15.558 -3.703 0.000) 15.992 15.044 ( -0.524 -0.889 0.000) 1.032 16.493 ( 1.671 16.414 -0.000) 16.499 ======================= Grid point 384 (111/165) ======================= q-point: ( 0.35 0.29 0.06) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 4.63e-04 Number of triplets: 1305 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 3.504 ( 0.000 0.572 18.917) 18.926 3.623 ( 0.000 10.717 16.137) 19.371 5.342 ( 0.000 1.465 28.044) 28.082 14.326 ( -0.000 1.425 -9.537) 9.643 14.426 ( 0.000 9.755 -8.792) 13.132 17.632 ( -0.000 -15.720 9.159) 18.194 ======================= Grid point 385 (112/165) ======================= q-point: ( 0.41 0.29 0.06) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 4.63e-04 Number of triplets: 2457 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 3.696 ( 4.504 2.285 15.865) 16.649 3.965 ( -5.556 11.847 14.611) 19.613 5.643 ( -1.494 0.366 21.107) 21.163 14.253 ( -2.486 1.174 -8.153) 8.604 14.473 ( -2.212 12.708 -8.470) 15.432 17.479 ( 5.748 -21.677 8.137) 23.857 ======================= Grid point 386 (113/165) ======================= q-point: ( 0.47 0.29 0.06) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 4.63e-04 Number of triplets: 2457 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 3.820 ( 7.651 3.095 12.731) 15.172 4.330 ( -5.574 9.273 15.871) 19.208 5.866 ( -2.817 0.199 12.967) 13.270 14.221 ( -4.501 1.039 -6.851) 8.263 14.555 ( -2.575 13.543 -8.893) 16.405 17.211 ( 8.202 -24.183 5.954) 26.221 ======================= Grid point 387 (114/165) ======================= q-point: ( 0.53 0.29 0.06) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 4.63e-04 Number of triplets: 2457 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 3.886 ( 9.926 2.842 10.406) 14.659 4.649 ( -1.771 4.147 18.446) 18.990 6.008 ( -3.801 0.527 4.220) 5.704 14.219 ( -5.881 1.034 -6.005) 8.469 14.630 ( -1.433 13.252 -8.957) 16.059 16.899 ( 7.200 -22.815 2.854) 24.094 ======================= Grid point 388 (115/165) ======================= q-point: ( 0.59 0.29 0.06) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 4.63e-04 Number of triplets: 2457 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 3.895 ( 12.030 1.835 8.292) 14.726 4.880 ( 3.217 -2.116 21.052) 21.401 6.057 ( -3.571 0.364 -4.262) 5.572 14.240 ( -7.177 0.796 -5.384) 9.007 14.690 ( 0.531 13.279 -7.542) 15.280 16.609 ( 3.930 -18.320 -0.477) 18.743 ======================= Grid point 389 (116/165) ======================= q-point: (-0.35 0.29 0.06) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 4.63e-04 Number of triplets: 2457 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 3.839 ( 14.186 0.330 5.817) 15.336 5.004 ( 7.545 -8.290 21.544) 24.286 5.997 ( -1.538 -0.713 -10.697) 10.830 14.280 ( -9.042 0.053 -4.402) 10.057 14.760 ( 2.309 14.178 -4.451) 15.038 16.389 ( 0.447 -12.102 -2.876) 12.447 ======================= Grid point 390 (117/165) ======================= q-point: (-0.29 0.29 0.06) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 4.63e-04 Number of triplets: 2457 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 3.708 ( 16.315 -1.352 2.881) 16.623 4.994 ( 10.550 -13.716 15.682) 23.353 5.846 ( 2.259 -2.389 -10.694) 11.188 14.353 ( -11.651 -0.925 -2.497) 11.952 14.862 ( 3.121 14.202 -1.207) 14.591 16.262 ( -1.495 -4.901 -2.974) 5.925 ======================= Grid point 391 (118/165) ======================= q-point: (-0.24 0.29 0.06) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 4.63e-04 Number of triplets: 1305 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 3.502 ( 18.152 -2.804 -0.000) 18.367 4.779 ( 12.682 -16.881 0.000) 21.114 5.679 ( 7.280 -5.429 -0.000) 9.081 14.472 ( -14.251 -1.781 0.000) 14.362 14.969 ( 2.660 10.567 -0.000) 10.897 16.251 ( -1.346 3.397 -0.000) 3.654 ======================= Grid point 402 (119/165) ======================= q-point: ( 0.41 0.35 0.06) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 4.63e-04 Number of triplets: 1305 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 3.861 ( 0.000 3.840 12.244) 12.832 3.923 ( 0.000 9.384 10.172) 13.839 5.900 ( 0.000 -2.503 20.571) 20.723 14.150 ( -0.000 0.440 -5.801) 5.817 14.249 ( 0.000 8.831 -6.557) 11.000 17.834 ( -0.000 -16.589 8.276) 18.539 ======================= Grid point 403 (120/165) ======================= q-point: ( 0.47 0.35 0.06) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 4.63e-04 Number of triplets: 2457 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 3.983 ( 7.420 5.600 9.341) 13.179 4.237 ( -10.828 12.032 9.177) 18.607 6.057 ( 1.004 -4.495 14.916) 15.611 14.110 ( -2.188 0.404 -4.440) 4.967 14.297 ( -1.320 11.046 -6.718) 12.996 17.651 ( 6.366 -23.221 6.590) 24.964 ======================= Grid point 404 (121/165) ======================= q-point: ( 0.53 0.35 0.06) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 4.63e-04 Number of triplets: 2457 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 4.047 ( 8.956 5.488 7.216) 12.744 4.619 ( -11.991 12.305 9.253) 19.514 6.116 ( 1.986 -5.919 8.665) 10.680 14.103 ( -3.420 0.543 -3.563) 4.969 14.369 ( -1.489 12.167 -6.960) 14.096 17.331 ( 9.532 -26.425 4.267) 28.414 ======================= Grid point 405 (122/165) ======================= q-point: ( 0.59 0.35 0.06) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 4.63e-04 Number of triplets: 2457 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 4.066 ( 10.474 4.467 5.265) 12.545 4.983 ( -9.595 9.269 10.193) 16.789 6.074 ( 2.925 -6.825 1.768) 7.633 14.117 ( -4.483 0.607 -2.916) 5.383 14.452 ( -0.551 13.398 -5.981) 14.683 16.954 ( 9.092 -25.573 1.794) 27.200 ======================= Grid point 406 (123/165) ======================= q-point: (-0.35 0.35 0.06) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 4.63e-04 Number of triplets: 2457 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 4.024 ( 12.373 2.729 2.889) 12.996 5.261 ( -4.655 2.888 10.503) 11.846 5.939 ( 3.581 -6.476 -4.576) 8.701 14.155 ( -6.190 0.288 -1.906) 6.483 14.559 ( 0.997 15.289 -3.238) 15.659 16.605 ( 5.881 -21.086 -0.021) 21.891 ======================= Grid point 407 (124/165) ======================= q-point: (-0.29 0.35 0.06) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 4.63e-04 Number of triplets: 1305 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 3.906 ( 14.475 0.612 -0.000) 14.488 5.320 ( 4.001 -8.445 0.000) 9.345 5.809 ( 1.678 -1.829 0.000) 2.482 14.228 ( -8.810 -0.322 0.000) 8.816 14.705 ( 2.468 16.478 -0.000) 16.662 16.356 ( 1.686 -13.921 0.000) 14.023 ======================= Grid point 420 (125/165) ======================= q-point: ( 0.47 0.41 0.06) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 4.63e-04 Number of triplets: 1305 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 4.072 ( 0.000 6.387 6.466) 9.089 4.098 ( 0.000 8.769 5.309) 10.251 6.280 ( 0.000 -4.472 12.595) 13.365 14.055 ( -0.000 0.203 -2.682) 2.690 14.128 ( 0.000 6.563 -4.003) 7.688 17.999 ( -0.000 -17.366 5.822) 18.316 ======================= Grid point 421 (126/165) ======================= q-point: ( 0.53 0.41 0.06) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 4.63e-04 Number of triplets: 2457 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 4.135 ( 8.134 7.320 4.185) 11.716 4.389 ( -13.004 13.129 4.236) 18.958 6.320 ( 2.157 -6.896 7.849) 10.669 14.042 ( -1.321 0.359 -1.708) 2.189 14.174 ( -0.883 8.445 -3.834) 9.316 17.771 ( 6.779 -24.281 3.724) 25.483 ======================= Grid point 422 (127/165) ======================= q-point: ( 0.59 0.41 0.06) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 4.63e-04 Number of triplets: 2457 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 4.155 ( 9.002 6.620 2.328) 11.414 4.757 ( -14.909 14.745 2.922) 21.172 6.254 ( 4.341 -9.067 3.161) 10.537 14.052 ( -2.213 0.541 -1.033) 2.501 14.255 ( -0.947 10.463 -2.700) 10.847 17.399 ( 10.226 -27.589 1.564) 29.464 ======================= Grid point 423 (128/165) ======================= q-point: (-0.35 -0.59 0.06) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 4.63e-04 Number of triplets: 1305 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 4.126 ( 10.459 5.012 -0.000) 11.597 5.101 ( -13.166 12.391 0.000) 18.080 6.094 ( 6.171 -10.432 0.000) 12.120 14.084 ( -3.711 0.513 0.000) 3.747 14.380 ( -0.222 13.129 -0.000) 13.131 16.975 ( 9.731 -26.485 0.000) 28.216 ======================= Grid point 439 (129/165) ======================= q-point: ( 0.53 0.47 0.06) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 4.63e-04 Number of triplets: 1305 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 4.167 ( 0.000 7.733 1.974) 7.981 4.175 ( -0.000 8.591 1.593) 8.737 6.474 ( -0.000 -5.124 4.249) 6.657 14.018 ( 0.000 0.296 -0.695) 0.755 14.066 ( -0.000 4.673 -1.361) 4.867 18.091 ( 0.000 -17.805 2.103) 17.929 ======================= Grid point 440 (130/165) ======================= q-point: (-0.41 -0.53 0.06) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 4.63e-04 Number of triplets: 1305 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 4.182 ( 8.143 7.837 -0.000) 11.302 4.436 ( -13.496 13.657 -0.000) 19.201 6.411 ( 2.461 -7.538 0.000) 7.929 14.024 ( -0.871 0.455 0.000) 0.983 14.129 ( -0.778 7.197 -0.000) 7.239 17.815 ( 6.924 -24.651 0.000) 25.605 ======================= Grid point 661 (131/165) ======================= q-point: ( 0.35 0.24 0.12) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 4.63e-04 Number of triplets: 1305 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.944 ( 0.000 -1.352 26.068) 26.103 3.562 ( 0.000 19.216 19.662) 27.493 4.860 ( 0.000 12.612 26.369) 29.230 14.669 ( -0.000 4.349 -14.164) 14.817 14.886 ( 0.000 10.718 -7.113) 12.863 16.973 ( -0.000 -22.705 6.923) 23.737 ======================= Grid point 662 (132/165) ======================= q-point: ( 0.41 0.24 0.12) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 4.63e-04 Number of triplets: 2457 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 3.216 ( 0.880 -1.032 23.929) 23.968 3.930 ( 9.186 17.283 17.374) 26.171 5.308 ( -9.221 10.600 18.686) 23.378 14.557 ( -1.467 3.392 -13.829) 14.314 14.948 ( -1.279 9.867 -5.298) 11.272 16.774 ( 0.200 -22.707 5.235) 23.304 ======================= Grid point 663 (133/165) ======================= q-point: ( 0.47 0.24 0.12) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 4.63e-04 Number of triplets: 2457 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 3.437 ( 4.072 -0.959 21.220) 21.628 4.156 ( 15.515 12.646 17.468) 26.566 5.720 ( -13.191 8.899 10.372) 18.994 14.474 ( -4.336 2.431 -12.102) 13.083 14.999 ( 0.041 6.195 -3.712) 7.222 16.592 ( -2.842 -17.926 1.639) 18.224 ======================= Grid point 664 (134/165) ======================= q-point: ( 0.53 0.24 0.12) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 4.63e-04 Number of triplets: 2457 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 3.584 ( 7.986 -0.688 18.205) 19.892 4.279 ( 18.628 7.408 18.502) 27.280 6.032 ( -12.366 6.113 2.925) 14.102 14.433 ( -6.752 1.563 -10.347) 12.453 15.004 ( 1.451 2.126 -1.800) 3.141 16.475 ( -6.604 -10.486 -3.001) 12.751 ======================= Grid point 665 (135/165) ======================= q-point: ( 0.59 0.24 0.12) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 4.63e-04 Number of triplets: 2457 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 3.656 ( 11.722 -0.245 15.073) 19.096 4.332 ( 19.678 2.409 19.457) 27.777 6.199 ( -8.661 2.185 -3.404) 9.559 14.421 ( -8.208 0.571 -9.144) 12.300 14.987 ( 1.406 0.230 0.079) 1.427 16.427 ( -8.239 -3.287 -6.820) 11.189 ======================= Grid point 679 (136/165) ======================= q-point: ( 0.41 0.29 0.12) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 4.63e-04 Number of triplets: 1305 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 3.506 ( 0.000 -0.570 22.490) 22.497 3.951 ( 0.000 17.050 14.244) 22.217 5.407 ( 0.000 4.405 21.338) 21.788 14.369 ( -0.000 2.186 -11.325) 11.535 14.716 ( 0.000 14.301 -7.898) 16.337 17.142 ( -0.000 -25.558 7.546) 26.649 ======================= Grid point 680 (137/165) ======================= q-point: ( 0.47 0.29 0.12) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 4.63e-04 Number of triplets: 2457 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 3.732 ( 3.958 0.336 20.392) 20.775 4.279 ( 2.658 15.294 13.159) 20.350 5.681 ( -4.909 2.993 13.955) 15.093 14.284 ( -2.683 1.490 -9.576) 10.056 14.800 ( -0.719 14.335 -7.575) 16.229 16.899 ( 1.614 -27.135 5.376) 27.709 ======================= Grid point 681 (138/165) ======================= q-point: ( 0.53 0.29 0.12) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 4.63e-04 Number of triplets: 2457 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 3.884 ( 8.782 1.478 17.065) 19.249 4.536 ( 6.227 9.314 15.625) 19.226 5.901 ( -7.911 2.602 5.636) 10.056 14.244 ( -5.001 1.005 -7.826) 9.341 14.875 ( 0.369 12.677 -6.791) 14.386 16.632 ( -0.102 -24.055 1.863) 24.128 ======================= Grid point 682 (139/165) ======================= q-point: ( 0.59 0.29 0.12) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 4.63e-04 Number of triplets: 2457 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 3.957 ( 12.873 2.202 13.686) 18.917 4.705 ( 9.613 2.034 18.431) 20.887 6.039 ( -7.914 1.704 -2.112) 8.366 14.236 ( -6.431 0.529 -6.740) 9.331 14.927 ( 2.004 10.378 -4.596) 11.526 16.412 ( -3.405 -16.837 -2.258) 17.325 ======================= Grid point 683 (140/165) ======================= q-point: (-0.35 0.29 0.12) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 4.63e-04 Number of triplets: 2457 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 3.954 ( 16.216 2.264 10.362) 19.376 4.785 ( 11.620 -4.819 19.476) 23.185 6.064 ( -4.932 -0.214 -8.127) 9.508 14.245 ( -7.415 -0.166 -6.063) 9.579 14.969 ( 2.551 7.794 -1.443) 8.327 16.282 ( -5.431 -6.845 -5.341) 10.240 ======================= Grid point 684 (141/165) ======================= q-point: (-0.29 0.29 0.12) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 4.63e-04 Number of triplets: 2457 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 3.874 ( 19.080 1.863 6.790) 20.337 4.772 ( 12.051 -10.991 17.447) 23.884 5.964 ( 0.314 -2.355 -10.989) 11.243 14.267 ( -8.796 -0.934 -4.905) 10.115 15.012 ( 1.142 3.590 0.723) 3.836 16.263 ( -4.238 4.781 -5.515) 8.440 ======================= Grid point 685 (142/165) ======================= q-point: (-0.24 0.29 0.12) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 4.63e-04 Number of triplets: 2457 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 3.715 ( 21.487 1.253 3.060) 21.740 4.645 ( 11.762 -16.149 10.791) 22.706 5.768 ( 7.043 -4.094 -8.401) 11.702 14.320 ( -10.968 -1.614 -2.693) 11.409 15.029 ( -1.451 -2.633 0.651) 3.076 16.363 ( -0.467 15.915 -2.739) 16.156 ======================= Grid point 686 (143/165) ======================= q-point: (-0.18 0.29 0.12) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 4.63e-04 Number of triplets: 1305 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 3.486 ( 23.179 0.749 -0.000) 23.191 4.368 ( 12.950 -18.628 0.000) 22.687 5.537 ( 13.714 -6.493 -0.000) 15.174 14.421 ( -13.211 -2.359 0.000) 13.420 14.999 ( -3.594 -7.958 0.000) 8.732 16.558 ( 3.253 22.519 -0.000) 22.752 ======================= Grid point 697 (144/165) ======================= q-point: ( 0.47 0.35 0.12) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 4.63e-04 Number of triplets: 1305 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 3.955 ( 0.000 3.581 16.398) 16.785 4.217 ( 0.000 15.670 9.120) 18.131 5.836 ( 0.000 -2.554 16.081) 16.282 14.164 ( -0.000 0.764 -6.524) 6.568 14.528 ( 0.000 14.886 -8.210) 17.000 17.308 ( -0.000 -28.098 6.747) 28.897 ======================= Grid point 698 (145/165) ======================= q-point: ( 0.53 0.35 0.12) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 4.63e-04 Number of triplets: 2457 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 4.124 ( 8.942 5.406 13.445) 17.028 4.538 ( -6.172 14.043 9.458) 18.021 5.952 ( -1.111 -4.177 9.790) 10.702 14.121 ( -2.307 0.559 -4.817) 5.370 14.614 ( -0.253 15.913 -8.220) 17.912 17.013 ( 2.605 -30.799 4.486) 31.233 ======================= Grid point 699 (146/165) ======================= q-point: ( 0.59 0.35 0.12) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 4.63e-04 Number of triplets: 2457 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 4.196 ( 13.300 6.303 10.040) 17.816 4.860 ( -4.677 8.477 12.113) 15.506 5.990 ( -1.941 -4.492 2.376) 5.439 14.113 ( -3.673 0.395 -3.771) 5.279 14.709 ( 0.781 16.647 -7.049) 18.094 16.674 ( 1.810 -28.883 1.701) 28.990 ======================= Grid point 700 (147/165) ======================= q-point: ( 0.65 0.35 0.12) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 4.63e-04 Number of triplets: 2457 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 4.195 ( 16.133 5.778 6.960) 18.496 5.094 ( -0.097 0.137 14.434) 14.435 5.950 ( -2.022 -3.359 -5.100) 6.433 14.124 ( -4.614 0.023 -3.168) 5.597 14.818 ( 2.371 16.808 -4.164) 17.478 16.377 ( -1.182 -22.138 -0.877) 22.187 ======================= Grid point 701 (148/165) ======================= q-point: (-0.29 0.35 0.12) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 4.63e-04 Number of triplets: 2457 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 4.116 ( 18.544 4.413 3.609) 19.401 5.170 ( 4.459 -10.081 11.907) 16.226 5.861 ( -0.492 -0.544 -7.700) 7.735 14.150 ( -6.023 -0.540 -2.127) 6.411 14.937 ( 3.133 13.813 -0.963) 14.196 16.198 ( -3.780 -10.376 -1.881) 11.202 ======================= Grid point 702 (149/165) ======================= q-point: (-0.24 0.35 0.12) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 4.63e-04 Number of triplets: 1305 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 3.953 ( 20.483 2.715 -0.000) 20.662 5.014 ( 7.713 -16.514 0.000) 18.226 5.797 ( 3.167 -0.126 -0.000) 3.169 14.209 ( -8.371 -1.084 0.000) 8.441 15.020 ( 1.518 5.574 -0.000) 5.777 16.196 ( -3.269 4.909 -0.000) 5.897 ======================= Grid point 715 (150/165) ======================= q-point: ( 0.53 0.41 0.12) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 4.63e-04 Number of triplets: 1305 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 4.252 ( 0.000 8.244 9.505) 12.582 4.376 ( -0.000 14.967 4.896) 15.747 6.141 ( -0.000 -7.302 10.403) 12.710 14.062 ( 0.000 0.378 -2.691) 2.717 14.355 ( -0.000 13.219 -6.580) 14.766 17.442 ( 0.000 -30.068 4.772) 30.444 ======================= Grid point 716 (151/165) ======================= q-point: ( 0.59 0.41 0.12) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 4.63e-04 Number of triplets: 2457 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 4.345 ( 12.910 9.896 6.069) 17.362 4.709 ( -12.948 14.169 5.243) 19.898 6.128 ( 1.362 -9.411 5.411) 10.941 14.051 ( -1.366 0.406 -1.620) 2.157 14.449 ( 0.024 15.548 -5.592) 16.523 17.097 ( 3.211 -33.117 2.629) 33.376 ======================= Grid point 717 (152/165) ======================= q-point: ( 0.65 0.41 0.12) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 4.63e-04 Number of triplets: 2457 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 4.347 ( 15.173 9.098 3.209) 17.980 5.060 ( -11.927 10.729 4.709) 16.719 6.021 ( 2.953 -10.453 0.577) 10.878 14.061 ( -2.258 0.256 -1.023) 2.493 14.586 ( 1.008 18.185 -3.059) 18.468 16.704 ( 2.786 -31.327 0.717) 31.459 ======================= Grid point 718 (153/165) ======================= q-point: (-0.29 0.41 0.12) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 4.63e-04 Number of triplets: 1305 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 4.274 ( 17.028 7.070 -0.000) 18.437 5.285 ( -6.488 1.769 0.000) 6.725 5.868 ( 3.162 -7.276 0.000) 7.933 14.088 ( -3.641 -0.115 0.000) 3.643 14.766 ( 2.479 19.092 -0.000) 19.252 16.368 ( -0.398 -24.045 0.000) 24.048 ======================= Grid point 733 (154/165) ======================= q-point: ( 0.59 0.47 0.12) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 4.63e-04 Number of triplets: 1305 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 4.395 ( -0.000 11.233 3.129) 11.661 4.447 ( 0.000 14.585 1.432) 14.655 6.304 ( -0.000 -9.472 3.675) 10.160 14.027 ( 0.000 0.453 -0.588) 0.742 14.245 ( -0.000 11.405 -2.599) 11.697 17.518 ( 0.000 -31.106 1.739) 31.155 ======================= Grid point 734 (155/165) ======================= q-point: (-0.35 -0.53 0.12) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 4.63e-04 Number of triplets: 1305 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 4.413 ( 13.959 11.369 -0.000) 18.003 4.770 ( -14.982 14.658 0.000) 20.960 6.191 ( 2.183 -11.281 0.000) 11.491 14.034 ( -0.898 0.438 0.000) 0.999 14.381 ( 0.101 15.112 -0.000) 15.112 17.128 ( 3.419 -33.887 0.000) 34.059 ======================= Grid point 991 (156/165) ======================= q-point: ( 0.53 0.35 0.18) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 4.63e-04 Number of triplets: 1305 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 3.995 ( -0.000 -0.315 20.599) 20.601 4.611 ( -0.000 18.030 8.352) 19.871 5.799 ( -0.000 -0.610 9.289) 9.309 14.184 ( 0.000 0.994 -7.421) 7.487 14.880 ( -0.000 14.009 -6.562) 15.470 16.631 ( 0.000 -28.399 3.053) 28.562 ======================= Grid point 992 (157/165) ======================= q-point: ( 0.59 0.35 0.18) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 4.63e-04 Number of triplets: 2457 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 4.183 ( 5.666 -0.584 18.515) 19.371 4.871 ( 4.246 14.655 8.025) 17.240 5.881 ( -4.556 -1.980 3.046) 5.827 14.135 ( -2.263 0.657 -5.347) 5.843 14.961 ( 0.820 11.426 -4.264) 12.223 16.352 ( -1.523 -22.976 -0.308) 23.029 ======================= Grid point 993 (158/165) ======================= q-point: ( 0.65 0.35 0.18) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 4.63e-04 Number of triplets: 2457 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 4.276 ( 10.776 -0.235 15.021) 18.487 5.018 ( 8.365 5.613 9.384) 13.767 5.926 ( -6.299 -0.997 -3.247) 7.156 14.121 ( -3.471 0.248 -4.162) 5.425 15.016 ( 1.424 4.832 -0.671) 5.082 16.168 ( -3.972 -9.279 -3.558) 10.702 ======================= Grid point 1009 (159/165) ======================= q-point: ( 0.59 0.41 0.18) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 4.63e-04 Number of triplets: 1305 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 4.401 ( -0.000 3.847 14.317) 14.825 4.754 ( -0.000 17.326 4.255) 17.841 5.969 ( -0.000 -7.187 5.625) 9.127 14.072 ( 0.000 0.461 -2.806) 2.843 14.719 ( -0.000 17.691 -6.874) 18.980 16.695 ( 0.000 -32.960 2.427) 33.049 ======================= Grid point 1010 (160/165) ======================= q-point: ( 0.65 0.41 0.18) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 4.63e-04 Number of triplets: 2457 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 4.526 ( 10.708 4.523 10.689) 15.792 5.015 ( -5.117 11.908 4.445) 13.702 5.920 ( -0.557 -7.701 0.693) 7.752 14.059 ( -1.257 0.289 -1.694) 2.130 14.858 ( 0.940 18.039 -4.014) 18.504 16.351 ( -0.742 -28.501 0.176) 28.511 ======================= Grid point 1011 (161/165) ======================= q-point: (-0.29 0.41 0.18) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 4.63e-04 Number of triplets: 2457 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 4.520 ( 15.724 4.815 5.630) 17.382 5.188 ( -2.789 -1.142 4.629) 5.524 5.845 ( -0.551 -2.739 -2.751) 3.921 14.063 ( -1.957 -0.039 -1.113) 2.252 14.995 ( 1.800 11.670 -0.725) 11.830 16.112 ( -3.145 -13.636 -1.230) 14.048 ======================= Grid point 1012 (162/165) ======================= q-point: (-0.24 0.41 0.18) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 4.63e-04 Number of triplets: 1305 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 4.405 ( 18.199 3.393 -0.000) 18.512 5.127 ( 2.054 -13.849 0.000) 14.001 5.837 ( 0.591 3.610 -0.000) 3.658 14.082 ( -3.143 -0.390 0.000) 3.167 15.032 ( -0.374 -3.180 0.000) 3.202 16.120 ( -2.959 9.770 -0.000) 10.208 ======================= Grid point 1027 (163/165) ======================= q-point: ( 0.65 0.47 0.18) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 4.63e-04 Number of triplets: 1305 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 4.633 ( -0.000 8.478 5.544) 10.130 4.810 ( 0.000 16.113 0.807) 16.133 6.057 ( -0.000 -11.498 1.990) 11.669 14.037 ( 0.000 0.382 -0.544) 0.665 14.598 ( -0.000 19.100 -3.010) 19.336 16.735 ( -0.000 -35.257 0.963) 35.270 ======================= Grid point 1028 (164/165) ======================= q-point: (-0.29 -0.53 0.18) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 4.63e-04 Number of triplets: 1305 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 4.650 ( 14.357 8.165 -0.000) 16.517 5.068 ( -10.926 10.017 0.000) 14.823 5.926 ( 1.456 -10.431 0.000) 10.532 14.042 ( -0.764 0.209 0.000) 0.792 14.807 ( 0.971 20.342 -0.000) 20.365 16.354 ( -0.469 -30.422 0.000) 30.425 ======================= Grid point 1322 (165/165) ======================= q-point: ( 0.71 0.47 0.24) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 4.63e-04 Number of triplets: 1305 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 4.743 ( -0.000 0.522 9.790) 9.804 5.114 ( 0.000 7.734 -2.352) 8.084 5.839 ( -0.000 -4.847 -0.074) 4.848 14.043 ( 0.000 0.117 -0.613) 0.624 15.016 ( 0.000 10.380 -0.634) 10.399 16.073 ( -0.000 -14.492 -1.015) 14.528 =================== 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 3/29478 10.0 1177.897 1177.897 1177.897 -0.000 0.000 0.000 3/29478 20.0 1196.222 1196.222 1196.222 -0.000 0.000 0.000 3/29478 30.0 751.055 751.055 751.055 -0.000 0.000 0.000 3/29478 40.0 542.860 542.860 542.860 -0.000 0.000 0.000 3/29478 50.0 423.721 423.721 423.721 -0.000 0.000 0.000 3/29478 60.0 350.421 350.421 350.421 -0.000 0.000 0.000 3/29478 70.0 302.550 302.550 302.550 -0.000 0.000 0.000 3/29478 80.0 269.001 269.001 269.001 -0.000 0.000 0.000 3/29478 90.0 243.838 243.838 243.838 -0.000 0.000 0.000 3/29478 100.0 223.908 223.908 223.908 -0.000 0.000 0.000 3/29478 110.0 207.513 207.513 207.513 -0.000 0.000 0.000 3/29478 120.0 193.698 193.698 193.698 -0.000 0.000 0.000 3/29478 130.0 181.885 181.885 181.885 -0.000 0.000 0.000 3/29478 140.0 171.686 171.686 171.686 -0.000 0.000 0.000 3/29478 150.0 162.817 162.817 162.817 -0.000 0.000 0.000 3/29478 160.0 155.057 155.057 155.057 -0.000 0.000 0.000 3/29478 170.0 148.224 148.224 148.224 -0.000 0.000 0.000 3/29478 180.0 142.172 142.172 142.172 -0.000 0.000 0.000 3/29478 190.0 136.780 136.780 136.780 -0.000 0.000 0.000 3/29478 200.0 131.946 131.946 131.946 -0.000 0.000 0.000 3/29478 210.0 127.589 127.589 127.589 -0.000 0.000 0.000 3/29478 220.0 123.640 123.640 123.640 -0.000 0.000 0.000 3/29478 230.0 120.042 120.042 120.042 -0.000 0.000 0.000 3/29478 240.0 116.748 116.748 116.748 -0.000 0.000 0.000 3/29478 250.0 113.718 113.718 113.718 -0.000 0.000 0.000 3/29478 260.0 110.920 110.920 110.920 -0.000 0.000 0.000 3/29478 270.0 108.325 108.325 108.325 -0.000 0.000 0.000 3/29478 280.0 105.909 105.909 105.909 -0.000 0.000 0.000 3/29478 290.0 103.654 103.654 103.654 -0.000 0.000 0.000 3/29478 300.0 101.541 101.541 101.541 -0.000 0.000 0.000 3/29478 310.0 99.556 99.556 99.556 -0.000 0.000 0.000 3/29478 320.0 97.686 97.686 97.686 -0.000 0.000 0.000 3/29478 330.0 95.920 95.920 95.920 -0.000 0.000 0.000 3/29478 340.0 94.249 94.249 94.249 -0.000 0.000 0.000 3/29478 350.0 92.663 92.663 92.663 -0.000 0.000 0.000 3/29478 360.0 91.156 91.156 91.156 -0.000 0.000 0.000 3/29478 370.0 89.721 89.721 89.721 -0.000 0.000 0.000 3/29478 380.0 88.352 88.352 88.352 -0.000 0.000 0.000 3/29478 390.0 87.043 87.043 87.043 -0.000 0.000 0.000 3/29478 400.0 85.792 85.792 85.792 -0.000 0.000 0.000 3/29478 410.0 84.592 84.592 84.592 -0.000 0.000 0.000 3/29478 420.0 83.441 83.441 83.441 -0.000 0.000 0.000 3/29478 430.0 82.335 82.335 82.335 -0.000 0.000 0.000 3/29478 440.0 81.271 81.271 81.271 -0.000 0.000 0.000 3/29478 450.0 80.246 80.246 80.246 -0.000 0.000 0.000 3/29478 460.0 79.258 79.258 79.258 -0.000 0.000 0.000 3/29478 470.0 78.305 78.305 78.305 -0.000 0.000 0.000 3/29478 480.0 77.384 77.384 77.384 -0.000 0.000 0.000 3/29478 490.0 76.494 76.494 76.494 -0.000 0.000 0.000 3/29478 500.0 75.633 75.633 75.633 -0.000 0.000 0.000 3/29478 510.0 74.798 74.798 74.798 -0.000 0.000 0.000 3/29478 520.0 73.990 73.990 73.990 -0.000 0.000 0.000 3/29478 530.0 73.206 73.206 73.206 -0.000 0.000 0.000 3/29478 540.0 72.445 72.445 72.445 -0.000 0.000 0.000 3/29478 550.0 71.706 71.706 71.706 -0.000 0.000 0.000 3/29478 560.0 70.988 70.988 70.988 -0.000 0.000 0.000 3/29478 570.0 70.290 70.290 70.290 -0.000 0.000 0.000 3/29478 580.0 69.610 69.610 69.610 -0.000 0.000 0.000 3/29478 590.0 68.949 68.949 68.949 -0.000 0.000 0.000 3/29478 600.0 68.304 68.304 68.304 -0.000 0.000 0.000 3/29478 610.0 67.677 67.677 67.677 -0.000 0.000 0.000 3/29478 620.0 67.064 67.064 67.064 -0.000 0.000 0.000 3/29478 630.0 66.467 66.467 66.467 -0.000 0.000 0.000 3/29478 640.0 65.885 65.885 65.885 -0.000 0.000 0.000 3/29478 650.0 65.316 65.316 65.316 -0.000 0.000 0.000 3/29478 660.0 64.760 64.760 64.760 -0.000 0.000 0.000 3/29478 670.0 64.217 64.217 64.217 -0.000 0.000 0.000 3/29478 680.0 63.686 63.686 63.686 -0.000 0.000 0.000 3/29478 690.0 63.167 63.167 63.167 -0.000 0.000 0.000 3/29478 700.0 62.659 62.659 62.659 -0.000 0.000 0.000 3/29478 710.0 62.162 62.162 62.162 -0.000 0.000 0.000 3/29478 720.0 61.675 61.675 61.675 -0.000 0.000 0.000 3/29478 730.0 61.199 61.199 61.199 -0.000 0.000 0.000 3/29478 740.0 60.732 60.732 60.732 -0.000 0.000 0.000 3/29478 750.0 60.274 60.274 60.274 -0.000 0.000 0.000 3/29478 760.0 59.826 59.826 59.826 -0.000 0.000 0.000 3/29478 770.0 59.387 59.387 59.387 -0.000 0.000 0.000 3/29478 780.0 58.955 58.955 58.955 -0.000 0.000 0.000 3/29478 790.0 58.532 58.532 58.532 -0.000 0.000 0.000 3/29478 800.0 58.117 58.117 58.117 -0.000 0.000 0.000 3/29478 810.0 57.710 57.710 57.710 -0.000 0.000 0.000 3/29478 820.0 57.310 57.310 57.310 -0.000 0.000 0.000 3/29478 830.0 56.917 56.917 56.917 -0.000 0.000 0.000 3/29478 840.0 56.532 56.532 56.532 -0.000 0.000 0.000 3/29478 850.0 56.152 56.152 56.152 -0.000 0.000 0.000 3/29478 860.0 55.780 55.780 55.780 -0.000 0.000 0.000 3/29478 870.0 55.414 55.414 55.414 -0.000 0.000 0.000 3/29478 880.0 55.054 55.054 55.054 -0.000 0.000 0.000 3/29478 890.0 54.700 54.700 54.700 -0.000 0.000 0.000 3/29478 900.0 54.352 54.352 54.352 -0.000 0.000 0.000 3/29478 910.0 54.009 54.009 54.009 -0.000 0.000 0.000 3/29478 920.0 53.672 53.672 53.672 -0.000 0.000 0.000 3/29478 930.0 53.340 53.340 53.340 -0.000 0.000 0.000 3/29478 940.0 53.014 53.014 53.014 -0.000 0.000 0.000 3/29478 950.0 52.693 52.693 52.693 -0.000 0.000 0.000 3/29478 960.0 52.376 52.376 52.376 -0.000 0.000 0.000 3/29478 970.0 52.065 52.065 52.065 -0.000 0.000 0.000 3/29478 980.0 51.758 51.758 51.758 -0.000 0.000 0.000 3/29478 990.0 51.455 51.455 51.455 -0.000 0.000 0.000 3/29478 1000.0 51.157 51.157 51.157 -0.000 0.000 0.000 3/29478 Thermal conductivity related properties were written into "kappa-m171717.hdf5". Summary of calculation was written in "phono3py.yaml". -------------------------[time 2026-01-07 18:51:59]------------------------- _ ___ _ __ __| | / _ \ '_ \ / _` | | __/ | | | (_| | \___|_| |_|\__,_|