----------------------------- ------- calculate fc2 ------- ----------------------------- _ _ __ | |__ ___ _ __ ___ _ __ _ _ | '_ \| '_ \ / _ \| '_ \ / _ \ | '_ \| | | | | |_) | | | | (_) | | | | (_) || |_) | |_| | | .__/|_| |_|\___/|_| |_|\___(_) .__/ \__, | |_| |_| |___/ 2.47.1 -------------------------[time 2026-01-07 18:31:18]------------------------- Compiled with OpenMP support (max 48 threads). Running in phonopy.load mode. Python version 3.14.2 Spglib version 2.6.1 Crystal structure was read from "phonopy_mlp_eval_fc2_dataset.yaml.xz". Unit of length: angstrom Settings: Supercell: [2 2 2] Primitive matrix: [1. 0. 0.] [0. 1. 0.] [0. 0. 1.] Spacegroup: Pn-3m (224) Number of symmetry operations in supercell: 384 ------------------------------ primitive cell ------------------------------ Lattice vectors: a 4.213199699999999 0.000000000000000 0.000000000000000 b 0.000000000000000 4.213199699999999 0.000000000000000 c 0.000000000000000 0.000000000000000 4.213199699999999 Atomic positions (fractional): *1 O 0.50000000000000 0.50000000000000 0.50000000000000 15.999 2 O 0.00000000000000 0.00000000000000 0.00000000000000 15.999 *3 Cu 0.25000000000000 0.25000000000000 0.75000000000000 63.546 4 Cu 0.75000000000000 0.25000000000000 0.25000000000000 63.546 5 Cu 0.25000000000000 0.75000000000000 0.25000000000000 63.546 6 Cu 0.75000000000000 0.75000000000000 0.75000000000000 63.546 -------------------------------- unit cell --------------------------------- Lattice vectors: a 4.213199699999999 0.000000000000000 0.000000000000000 b 0.000000000000000 4.213199699999999 0.000000000000000 c 0.000000000000000 0.000000000000000 4.213199699999999 Atomic positions (fractional): *1 O 0.50000000000000 0.50000000000000 0.50000000000000 15.999 > 1 2 O 0.00000000000000 0.00000000000000 0.00000000000000 15.999 > 2 *3 Cu 0.25000000000000 0.25000000000000 0.75000000000000 63.546 > 3 4 Cu 0.75000000000000 0.25000000000000 0.25000000000000 63.546 > 4 5 Cu 0.25000000000000 0.75000000000000 0.25000000000000 63.546 > 5 6 Cu 0.75000000000000 0.75000000000000 0.75000000000000 63.546 > 6 -------------------------------- super cell -------------------------------- Lattice vectors: a 8.426399399999998 0.000000000000000 0.000000000000000 b 0.000000000000000 8.426399399999998 0.000000000000000 c 0.000000000000000 0.000000000000000 8.426399399999998 Atomic positions (fractional): *1 O 0.25000000000000 0.25000000000000 0.25000000000000 15.999 > 1 2 O 0.75000000000000 0.25000000000000 0.25000000000000 15.999 > 1 3 O 0.25000000000000 0.75000000000000 0.25000000000000 15.999 > 1 4 O 0.75000000000000 0.75000000000000 0.25000000000000 15.999 > 1 5 O 0.25000000000000 0.25000000000000 0.75000000000000 15.999 > 1 6 O 0.75000000000000 0.25000000000000 0.75000000000000 15.999 > 1 7 O 0.25000000000000 0.75000000000000 0.75000000000000 15.999 > 1 8 O 0.75000000000000 0.75000000000000 0.75000000000000 15.999 > 1 9 O 0.00000000000000 0.00000000000000 0.00000000000000 15.999 > 2 10 O 0.50000000000000 0.00000000000000 0.00000000000000 15.999 > 2 11 O 0.00000000000000 0.50000000000000 0.00000000000000 15.999 > 2 12 O 0.50000000000000 0.50000000000000 0.00000000000000 15.999 > 2 13 O 0.00000000000000 0.00000000000000 0.50000000000000 15.999 > 2 14 O 0.50000000000000 0.00000000000000 0.50000000000000 15.999 > 2 15 O 0.00000000000000 0.50000000000000 0.50000000000000 15.999 > 2 16 O 0.50000000000000 0.50000000000000 0.50000000000000 15.999 > 2 *17 Cu 0.12500000000000 0.12500000000000 0.37500000000000 63.546 > 3 18 Cu 0.62500000000000 0.12500000000000 0.37500000000000 63.546 > 3 19 Cu 0.12500000000000 0.62500000000000 0.37500000000000 63.546 > 3 20 Cu 0.62500000000000 0.62500000000000 0.37500000000000 63.546 > 3 21 Cu 0.12500000000000 0.12500000000000 0.87500000000000 63.546 > 3 22 Cu 0.62500000000000 0.12500000000000 0.87500000000000 63.546 > 3 23 Cu 0.12500000000000 0.62500000000000 0.87500000000000 63.546 > 3 24 Cu 0.62500000000000 0.62500000000000 0.87500000000000 63.546 > 3 25 Cu 0.37500000000000 0.12500000000000 0.12500000000000 63.546 > 4 26 Cu 0.87500000000000 0.12500000000000 0.12500000000000 63.546 > 4 27 Cu 0.37500000000000 0.62500000000000 0.12500000000000 63.546 > 4 28 Cu 0.87500000000000 0.62500000000000 0.12500000000000 63.546 > 4 29 Cu 0.37500000000000 0.12500000000000 0.62500000000000 63.546 > 4 30 Cu 0.87500000000000 0.12500000000000 0.62500000000000 63.546 > 4 31 Cu 0.37500000000000 0.62500000000000 0.62500000000000 63.546 > 4 32 Cu 0.87500000000000 0.62500000000000 0.62500000000000 63.546 > 4 33 Cu 0.12500000000000 0.37500000000000 0.12500000000000 63.546 > 5 34 Cu 0.62500000000000 0.37500000000000 0.12500000000000 63.546 > 5 35 Cu 0.12500000000000 0.87500000000000 0.12500000000000 63.546 > 5 36 Cu 0.62500000000000 0.87500000000000 0.12500000000000 63.546 > 5 37 Cu 0.12500000000000 0.37500000000000 0.62500000000000 63.546 > 5 38 Cu 0.62500000000000 0.37500000000000 0.62500000000000 63.546 > 5 39 Cu 0.12500000000000 0.87500000000000 0.62500000000000 63.546 > 5 40 Cu 0.62500000000000 0.87500000000000 0.62500000000000 63.546 > 5 41 Cu 0.37500000000000 0.37500000000000 0.37500000000000 63.546 > 6 42 Cu 0.87500000000000 0.37500000000000 0.37500000000000 63.546 > 6 43 Cu 0.37500000000000 0.87500000000000 0.37500000000000 63.546 > 6 44 Cu 0.87500000000000 0.87500000000000 0.37500000000000 63.546 > 6 45 Cu 0.37500000000000 0.37500000000000 0.87500000000000 63.546 > 6 46 Cu 0.87500000000000 0.37500000000000 0.87500000000000 63.546 > 6 47 Cu 0.37500000000000 0.87500000000000 0.87500000000000 63.546 > 6 48 Cu 0.87500000000000 0.87500000000000 0.87500000000000 63.546 > 6 ---------------------------------------------------------------------------- NAC parameters were read from "phonopy_mlp_eval_fc2_dataset.yaml.xz". --------------------------- Dielectric constant ---------------------------- 11.9078856 0.0000000 0.0000000 0.0000000 11.9078856 0.0000000 0.0000000 0.0000000 11.9078856 -------------------------- Born effective charges -------------------------- 1 O -1.8646633 0.0000000 0.0000000 0.0000000 -1.8646633 0.0000000 0.0000000 0.0000000 -1.8646633 2 O -1.8646633 0.0000000 0.0000000 0.0000000 -1.8646633 0.0000000 0.0000000 0.0000000 -1.8646633 3 Cu 0.9323316 0.3995648 -0.3995648 0.3995648 0.9323316 -0.3995648 -0.3995648 -0.3995648 0.9323316 4 Cu 0.9323316 -0.3995648 -0.3995648 -0.3995648 0.9323316 0.3995648 -0.3995648 0.3995648 0.9323316 5 Cu 0.9323316 -0.3995648 0.3995648 -0.3995648 0.9323316 -0.3995648 0.3995648 -0.3995648 0.9323316 6 Cu 0.9323316 0.3995648 0.3995648 0.3995648 0.9323316 0.3995648 0.3995648 0.3995648 0.9323316 ---------------------------------------------------------------------------- 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: 144/144 Permutation basis: 1476/1476 Construct permutation basis matrix. Finding block diagonal structure in projector. Using scipy connected_components. Rank of projector: 52 Number of blocks in projector: 52 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: 28 Use standard eigh solver. --- Eigsh_solver_block: 2 / 2 --- Block_size: 24 Use standard eigh solver. Tree of FC basis block matrices: - (52, 49), data: False |-- (24, 23), data: True |-- (28, 26), data: True ----- Solver_atoms: 1 -- 48 / 48 Time (Solver_compr_matrix_reshape): 0.001 Solver_block: 80 / 80 - Time: 0.007 Solver: Calculate X.T @ X and X.T @ y (disp @ compr @ eigvecs).T @ (disp @ compr @ eigvecs): 0.008 --------------------------------- Symfc end -------------------------------- Max drift of force constants: -0.00000000 (zx) -0.00000000 (zx) Permutation basis: 144/144 Permutation basis: 1476/1476 Construct permutation basis matrix. Finding block diagonal structure in projector. Using scipy connected_components. Rank of projector: 52 Number of blocks in projector: 52 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: 28 Use standard eigh solver. --- Eigsh_solver_block: 2 / 2 --- Block_size: 24 Use standard eigh solver. Tree of FC basis block matrices: - (52, 49), data: False |-- (24, 23), data: True |-- (28, 26), data: True Max drift after symmetrization by symfc projector: -0.00000000 (yx) -0.00000000 (yx) 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 18:31:20]------------------------- _ ___ _ __ __| | / _ \ '_ \ / _` | | __/ | | | (_| | \___|_| |_|\__,_| ---------------------------- ------ calculate fc3 ------- ---------------------------- _ _____ _ __ | |__ ___ _ __ ___|___ / _ __ _ _ | '_ \| '_ \ / _ \| '_ \ / _ \ |_ \| '_ \| | | | | |_) | | | | (_) | | | | (_) |__) | |_) | |_| | | .__/|_| |_|\___/|_| |_|\___/____/| .__/ \__, | |_| |_| |___/ 3.23.0 -------------------------[time 2026-01-07 18:31:20]------------------------- Compiled with OpenMP support (max 48 threads). Running in phono3py.load mode. Python version 3.14.2 Spglib version 2.6.1 ----------------------------- General settings ----------------------------- Run mode: force constants HDF5 data compression filter: gzip Crystal structure was read from "phono3py_mlp_eval_fc3_disp.yaml.xz". Supercell (dim): [2 2 2] Primitive matrix: [1. 0. 0.] [0. 1. 0.] [0. 0. 1.] Spacegroup: Pn-3m (224) ------------------------------ primitive cell ------------------------------ Lattice vectors: a 4.213199699999999 0.000000000000000 0.000000000000000 b 0.000000000000000 4.213199699999999 0.000000000000000 c 0.000000000000000 0.000000000000000 4.213199699999999 Atomic positions (fractional): 1 O 0.50000000000000 0.50000000000000 0.50000000000000 15.999 2 O 0.00000000000000 0.00000000000000 0.00000000000000 15.999 3 Cu 0.25000000000000 0.25000000000000 0.75000000000000 63.546 4 Cu 0.75000000000000 0.25000000000000 0.25000000000000 63.546 5 Cu 0.25000000000000 0.75000000000000 0.25000000000000 63.546 6 Cu 0.75000000000000 0.75000000000000 0.75000000000000 63.546 -------------------------------- supercell --------------------------------- Lattice vectors: a 8.426399399999998 0.000000000000000 0.000000000000000 b 0.000000000000000 8.426399399999998 0.000000000000000 c 0.000000000000000 0.000000000000000 8.426399399999998 Atomic positions (fractional): 1 O 0.25000000000000 0.25000000000000 0.25000000000000 15.999 > 1 2 O 0.75000000000000 0.25000000000000 0.25000000000000 15.999 > 1 3 O 0.25000000000000 0.75000000000000 0.25000000000000 15.999 > 1 4 O 0.75000000000000 0.75000000000000 0.25000000000000 15.999 > 1 5 O 0.25000000000000 0.25000000000000 0.75000000000000 15.999 > 1 6 O 0.75000000000000 0.25000000000000 0.75000000000000 15.999 > 1 7 O 0.25000000000000 0.75000000000000 0.75000000000000 15.999 > 1 8 O 0.75000000000000 0.75000000000000 0.75000000000000 15.999 > 1 9 O 0.00000000000000 0.00000000000000 0.00000000000000 15.999 > 9 10 O 0.50000000000000 0.00000000000000 0.00000000000000 15.999 > 9 11 O 0.00000000000000 0.50000000000000 0.00000000000000 15.999 > 9 12 O 0.50000000000000 0.50000000000000 0.00000000000000 15.999 > 9 13 O 0.00000000000000 0.00000000000000 0.50000000000000 15.999 > 9 14 O 0.50000000000000 0.00000000000000 0.50000000000000 15.999 > 9 15 O 0.00000000000000 0.50000000000000 0.50000000000000 15.999 > 9 16 O 0.50000000000000 0.50000000000000 0.50000000000000 15.999 > 9 17 Cu 0.12500000000000 0.12500000000000 0.37500000000000 63.546 > 17 18 Cu 0.62500000000000 0.12500000000000 0.37500000000000 63.546 > 17 19 Cu 0.12500000000000 0.62500000000000 0.37500000000000 63.546 > 17 20 Cu 0.62500000000000 0.62500000000000 0.37500000000000 63.546 > 17 21 Cu 0.12500000000000 0.12500000000000 0.87500000000000 63.546 > 17 22 Cu 0.62500000000000 0.12500000000000 0.87500000000000 63.546 > 17 23 Cu 0.12500000000000 0.62500000000000 0.87500000000000 63.546 > 17 24 Cu 0.62500000000000 0.62500000000000 0.87500000000000 63.546 > 17 25 Cu 0.37500000000000 0.12500000000000 0.12500000000000 63.546 > 25 26 Cu 0.87500000000000 0.12500000000000 0.12500000000000 63.546 > 25 27 Cu 0.37500000000000 0.62500000000000 0.12500000000000 63.546 > 25 28 Cu 0.87500000000000 0.62500000000000 0.12500000000000 63.546 > 25 29 Cu 0.37500000000000 0.12500000000000 0.62500000000000 63.546 > 25 30 Cu 0.87500000000000 0.12500000000000 0.62500000000000 63.546 > 25 31 Cu 0.37500000000000 0.62500000000000 0.62500000000000 63.546 > 25 32 Cu 0.87500000000000 0.62500000000000 0.62500000000000 63.546 > 25 33 Cu 0.12500000000000 0.37500000000000 0.12500000000000 63.546 > 33 34 Cu 0.62500000000000 0.37500000000000 0.12500000000000 63.546 > 33 35 Cu 0.12500000000000 0.87500000000000 0.12500000000000 63.546 > 33 36 Cu 0.62500000000000 0.87500000000000 0.12500000000000 63.546 > 33 37 Cu 0.12500000000000 0.37500000000000 0.62500000000000 63.546 > 33 38 Cu 0.62500000000000 0.37500000000000 0.62500000000000 63.546 > 33 39 Cu 0.12500000000000 0.87500000000000 0.62500000000000 63.546 > 33 40 Cu 0.62500000000000 0.87500000000000 0.62500000000000 63.546 > 33 41 Cu 0.37500000000000 0.37500000000000 0.37500000000000 63.546 > 41 42 Cu 0.87500000000000 0.37500000000000 0.37500000000000 63.546 > 41 43 Cu 0.37500000000000 0.87500000000000 0.37500000000000 63.546 > 41 44 Cu 0.87500000000000 0.87500000000000 0.37500000000000 63.546 > 41 45 Cu 0.37500000000000 0.37500000000000 0.87500000000000 63.546 > 41 46 Cu 0.87500000000000 0.37500000000000 0.87500000000000 63.546 > 41 47 Cu 0.37500000000000 0.87500000000000 0.87500000000000 63.546 > 41 48 Cu 0.87500000000000 0.87500000000000 0.87500000000000 63.546 > 41 ---------------------------------------------------------------------------- NAC parameters were read from "phono3py_mlp_eval_fc3_disp.yaml.xz". --------------------------- Dielectric constant ---------------------------- 11.9078856 0.0000000 0.0000000 0.0000000 11.9078856 0.0000000 0.0000000 0.0000000 11.9078856 -------------------------- Born effective charges -------------------------- 1 O -1.8646633 0.0000000 0.0000000 0.0000000 -1.8646633 0.0000000 0.0000000 0.0000000 -1.8646633 2 O -1.8646633 0.0000000 0.0000000 0.0000000 -1.8646633 0.0000000 0.0000000 0.0000000 -1.8646633 3 Cu 0.9323316 0.3995648 -0.3995648 0.3995648 0.9323316 -0.3995648 -0.3995648 -0.3995648 0.9323316 4 Cu 0.9323316 -0.3995648 -0.3995648 -0.3995648 0.9323316 0.3995648 -0.3995648 0.3995648 0.9323316 5 Cu 0.9323316 -0.3995648 0.3995648 -0.3995648 0.9323316 -0.3995648 0.3995648 -0.3995648 0.9323316 6 Cu 0.9323316 0.3995648 0.3995648 0.3995648 0.9323316 0.3995648 0.3995648 0.3995648 0.9323316 ---------------------------------------------------------------------------- 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[ 17, 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: -0.00000095 (xyz) -0.00000095 (xyz) -0.00000095 (xzy) 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 18:31:21]------------------------- _ ___ _ __ __| | / _ \ '_ \ / _` | | __/ | | | (_| | \___|_| |_|\__,_| ---------------------------- ------ calculate LTC ------- ---------------------------- _ _____ _ __ | |__ ___ _ __ ___|___ / _ __ _ _ | '_ \| '_ \ / _ \| '_ \ / _ \ |_ \| '_ \| | | | | |_) | | | | (_) | | | | (_) |__) | |_) | |_| | | .__/|_| |_|\___/|_| |_|\___/____/| .__/ \__, | |_| |_| |___/ 3.23.0 -------------------------[time 2026-01-07 18:31:21]------------------------- Compiled with OpenMP support (max 48 threads). Running in phono3py.load mode. Python version 3.14.2 Spglib version 2.6.1 ----------------------------- General settings ----------------------------- Run mode: conductivity-RTA HDF5 data compression filter: gzip Crystal structure was read from "phono3py.yaml". Supercell (dim): [2 2 2] Primitive matrix: [1. 0. 0.] [0. 1. 0.] [0. 0. 1.] Spacegroup: Pn-3m (224) ------------------------------ primitive cell ------------------------------ Lattice vectors: a 4.213199699999999 0.000000000000000 0.000000000000000 b 0.000000000000000 4.213199699999999 0.000000000000000 c 0.000000000000000 0.000000000000000 4.213199699999999 Atomic positions (fractional): 1 O 0.50000000000000 0.50000000000000 0.50000000000000 15.999 2 O 0.00000000000000 0.00000000000000 0.00000000000000 15.999 3 Cu 0.25000000000000 0.25000000000000 0.75000000000000 63.546 4 Cu 0.75000000000000 0.25000000000000 0.25000000000000 63.546 5 Cu 0.25000000000000 0.75000000000000 0.25000000000000 63.546 6 Cu 0.75000000000000 0.75000000000000 0.75000000000000 63.546 -------------------------------- supercell --------------------------------- Lattice vectors: a 8.426399399999998 0.000000000000000 0.000000000000000 b 0.000000000000000 8.426399399999998 0.000000000000000 c 0.000000000000000 0.000000000000000 8.426399399999998 Atomic positions (fractional): 1 O 0.25000000000000 0.25000000000000 0.25000000000000 15.999 > 1 2 O 0.75000000000000 0.25000000000000 0.25000000000000 15.999 > 1 3 O 0.25000000000000 0.75000000000000 0.25000000000000 15.999 > 1 4 O 0.75000000000000 0.75000000000000 0.25000000000000 15.999 > 1 5 O 0.25000000000000 0.25000000000000 0.75000000000000 15.999 > 1 6 O 0.75000000000000 0.25000000000000 0.75000000000000 15.999 > 1 7 O 0.25000000000000 0.75000000000000 0.75000000000000 15.999 > 1 8 O 0.75000000000000 0.75000000000000 0.75000000000000 15.999 > 1 9 O 0.00000000000000 0.00000000000000 0.00000000000000 15.999 > 9 10 O 0.50000000000000 0.00000000000000 0.00000000000000 15.999 > 9 11 O 0.00000000000000 0.50000000000000 0.00000000000000 15.999 > 9 12 O 0.50000000000000 0.50000000000000 0.00000000000000 15.999 > 9 13 O 0.00000000000000 0.00000000000000 0.50000000000000 15.999 > 9 14 O 0.50000000000000 0.00000000000000 0.50000000000000 15.999 > 9 15 O 0.00000000000000 0.50000000000000 0.50000000000000 15.999 > 9 16 O 0.50000000000000 0.50000000000000 0.50000000000000 15.999 > 9 17 Cu 0.12500000000000 0.12500000000000 0.37500000000000 63.546 > 17 18 Cu 0.62500000000000 0.12500000000000 0.37500000000000 63.546 > 17 19 Cu 0.12500000000000 0.62500000000000 0.37500000000000 63.546 > 17 20 Cu 0.62500000000000 0.62500000000000 0.37500000000000 63.546 > 17 21 Cu 0.12500000000000 0.12500000000000 0.87500000000000 63.546 > 17 22 Cu 0.62500000000000 0.12500000000000 0.87500000000000 63.546 > 17 23 Cu 0.12500000000000 0.62500000000000 0.87500000000000 63.546 > 17 24 Cu 0.62500000000000 0.62500000000000 0.87500000000000 63.546 > 17 25 Cu 0.37500000000000 0.12500000000000 0.12500000000000 63.546 > 25 26 Cu 0.87500000000000 0.12500000000000 0.12500000000000 63.546 > 25 27 Cu 0.37500000000000 0.62500000000000 0.12500000000000 63.546 > 25 28 Cu 0.87500000000000 0.62500000000000 0.12500000000000 63.546 > 25 29 Cu 0.37500000000000 0.12500000000000 0.62500000000000 63.546 > 25 30 Cu 0.87500000000000 0.12500000000000 0.62500000000000 63.546 > 25 31 Cu 0.37500000000000 0.62500000000000 0.62500000000000 63.546 > 25 32 Cu 0.87500000000000 0.62500000000000 0.62500000000000 63.546 > 25 33 Cu 0.12500000000000 0.37500000000000 0.12500000000000 63.546 > 33 34 Cu 0.62500000000000 0.37500000000000 0.12500000000000 63.546 > 33 35 Cu 0.12500000000000 0.87500000000000 0.12500000000000 63.546 > 33 36 Cu 0.62500000000000 0.87500000000000 0.12500000000000 63.546 > 33 37 Cu 0.12500000000000 0.37500000000000 0.62500000000000 63.546 > 33 38 Cu 0.62500000000000 0.37500000000000 0.62500000000000 63.546 > 33 39 Cu 0.12500000000000 0.87500000000000 0.62500000000000 63.546 > 33 40 Cu 0.62500000000000 0.87500000000000 0.62500000000000 63.546 > 33 41 Cu 0.37500000000000 0.37500000000000 0.37500000000000 63.546 > 41 42 Cu 0.87500000000000 0.37500000000000 0.37500000000000 63.546 > 41 43 Cu 0.37500000000000 0.87500000000000 0.37500000000000 63.546 > 41 44 Cu 0.87500000000000 0.87500000000000 0.37500000000000 63.546 > 41 45 Cu 0.37500000000000 0.37500000000000 0.87500000000000 63.546 > 41 46 Cu 0.87500000000000 0.37500000000000 0.87500000000000 63.546 > 41 47 Cu 0.37500000000000 0.87500000000000 0.87500000000000 63.546 > 41 48 Cu 0.87500000000000 0.87500000000000 0.87500000000000 63.546 > 41 ---------------------------------------------------------------------------- NAC parameters were read from "phono3py.yaml". --------------------------- Dielectric constant ---------------------------- 11.9078856 0.0000000 0.0000000 0.0000000 11.9078856 0.0000000 0.0000000 0.0000000 11.9078856 -------------------------- Born effective charges -------------------------- 1 O -1.8646633 0.0000000 0.0000000 0.0000000 -1.8646633 0.0000000 0.0000000 0.0000000 -1.8646633 2 O -1.8646633 0.0000000 0.0000000 0.0000000 -1.8646633 0.0000000 0.0000000 0.0000000 -1.8646633 3 Cu 0.9323316 0.3995648 -0.3995648 0.3995648 0.9323316 -0.3995648 -0.3995648 -0.3995648 0.9323316 4 Cu 0.9323316 -0.3995648 -0.3995648 -0.3995648 0.9323316 0.3995648 -0.3995648 0.3995648 0.9323316 5 Cu 0.9323316 -0.3995648 0.3995648 -0.3995648 0.9323316 -0.3995648 0.3995648 -0.3995648 0.9323316 6 Cu 0.9323316 0.3995648 0.3995648 0.3995648 0.9323316 0.3995648 0.3995648 0.3995648 0.9323316 ---------------------------------------------------------------------------- fc3 was read from "fc3.hdf5". fc2 was read from "fc2.hdf5". ----------------------------- Force constants ------------------------------ Max drift of fc3: -0.00000095 (xyz) -0.00000095 (xyz) -0.00000095 (xzy) Max drift of fc2: -0.00000000 (yx) -0.00000000 (yx) --------------------------- 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 ... [ 12 12 12 ] 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: 0.99, Number of G-points: 305, Lambda: 0.35 Running harmonic phonon calculations... -------------------- Lattice thermal conductivity (RTA) -------------------- ======================= Grid point 0 (1/84) ======================= q-point: ( 0.00 0.00 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 2.11e-04 2.11e-04 2.11e-04 2.11e-04 Number of triplets: 84 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 1.897 ( 0.000 -0.000 -0.000) 0.000 1.897 ( 0.000 0.000 -0.000) 0.000 1.897 ( 0.000 0.000 0.000) 0.000 2.496 ( 0.000 -0.000 0.000) 0.000 2.496 ( 0.000 -0.000 0.000) 0.000 4.251 ( 0.000 0.000 -0.000) 0.000 4.251 ( 0.000 0.000 0.000) 0.000 4.251 ( 0.000 0.000 -0.000) 0.000 11.069 ( 0.000 -0.000 0.000) 0.000 16.372 ( 0.000 -0.000 0.000) 0.000 16.372 ( 0.000 -0.000 0.000) 0.000 16.372 ( 0.000 -0.000 0.000) 0.000 19.995 ( 0.000 0.000 -0.000) 0.000 19.995 ( 0.000 -0.000 0.000) 0.000 19.995 ( -0.000 0.000 0.000) 0.000 ======================= Grid point 1 (2/84) ======================= q-point: ( 0.08 0.00 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 2.11e-04 2.11e-04 2.11e-04 2.11e-04 Number of triplets: 168 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.103 ( 5.445 0.000 0.000) 5.445 0.103 ( 5.445 0.000 0.000) 5.445 0.944 ( 46.060 0.000 0.000) 46.060 1.902 ( 0.444 0.000 0.000) 0.444 1.914 ( 1.656 0.000 0.000) 1.656 1.914 ( 1.656 0.000 0.000) 1.656 2.482 ( -1.481 0.000 0.000) 1.481 2.514 ( 1.779 0.000 0.000) 1.779 4.174 ( -7.685 0.000 0.000) 7.685 4.174 ( -7.685 0.000 0.000) 7.685 4.406 ( 6.127 0.000 0.000) 6.127 10.923 ( -14.487 0.000 0.000) 14.487 16.421 ( 4.801 0.000 0.000) 4.801 16.421 ( 4.801 0.000 0.000) 4.801 16.481 ( 10.740 0.000 0.000) 10.740 19.967 ( -2.835 0.000 0.000) 2.835 19.967 ( -2.835 0.000 0.000) 2.835 20.536 ( -6.189 0.000 0.000) 6.189 ======================= Grid point 2 (3/84) ======================= q-point: ( 0.17 0.00 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 2.11e-04 2.11e-04 2.11e-04 2.11e-04 Number of triplets: 196 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.219 ( 6.283 0.000 0.000) 6.283 0.219 ( 6.283 0.000 0.000) 6.283 1.783 ( 37.720 0.000 0.000) 37.720 1.916 ( 0.998 0.000 0.000) 0.998 1.962 ( 3.136 0.000 0.000) 3.136 1.962 ( 3.136 0.000 0.000) 3.136 2.439 ( -2.793 0.000 0.000) 2.793 2.565 ( 3.296 0.000 0.000) 3.296 3.956 ( -14.090 0.000 0.000) 14.090 3.956 ( -14.090 0.000 0.000) 14.090 4.611 ( 15.349 0.000 0.000) 15.349 10.515 ( -26.163 0.000 0.000) 26.163 16.555 ( 8.580 0.000 0.000) 8.580 16.555 ( 8.580 0.000 0.000) 8.580 16.779 ( 18.759 0.000 0.000) 18.759 19.886 ( -5.252 0.000 0.000) 5.252 19.886 ( -5.252 0.000 0.000) 5.252 20.356 ( -11.987 0.000 0.000) 11.987 ======================= Grid point 3 (4/84) ======================= q-point: ( 0.25 0.00 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 2.11e-04 2.11e-04 2.11e-04 2.11e-04 Number of triplets: 168 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.351 ( 7.031 0.000 0.000) 7.031 0.351 ( 7.031 0.000 0.000) 7.031 1.942 ( 1.717 0.000 0.000) 1.717 2.037 ( 4.480 0.000 0.000) 4.480 2.037 ( 4.480 0.000 0.000) 4.480 2.373 ( -3.789 0.000 0.000) 3.789 2.398 ( 23.863 0.000 0.000) 23.863 2.641 ( 4.293 0.000 0.000) 4.293 3.632 ( -18.156 0.000 0.000) 18.156 3.632 ( -18.156 0.000 0.000) 18.156 5.040 ( 28.355 0.000 0.000) 28.355 9.910 ( -34.471 0.000 0.000) 34.471 16.748 ( 10.472 0.000 0.000) 10.472 16.748 ( 10.472 0.000 0.000) 10.472 17.202 ( 23.575 0.000 0.000) 23.575 19.765 ( -6.742 0.000 0.000) 6.742 19.765 ( -6.742 0.000 0.000) 6.742 20.067 ( -17.054 0.000 0.000) 17.054 ======================= Grid point 4 (5/84) ======================= q-point: ( 0.33 0.00 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 2.11e-04 2.11e-04 2.11e-04 2.11e-04 Number of triplets: 196 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.490 ( 6.779 0.000 0.000) 6.779 0.490 ( 6.779 0.000 0.000) 6.779 1.984 ( 2.565 0.000 0.000) 2.565 2.140 ( 6.025 0.000 0.000) 6.025 2.140 ( 6.025 0.000 0.000) 6.025 2.292 ( -4.358 0.000 0.000) 4.358 2.730 ( 4.519 0.000 0.000) 4.519 2.734 ( 10.807 0.000 0.000) 10.807 3.258 ( -19.097 0.000 0.000) 19.097 3.258 ( -19.097 0.000 0.000) 19.097 5.719 ( 39.365 0.000 0.000) 39.365 9.169 ( -40.114 0.000 0.000) 40.114 16.953 ( 9.784 0.000 0.000) 9.784 16.953 ( 9.784 0.000 0.000) 9.784 17.695 ( 25.956 0.000 0.000) 25.956 19.630 ( -6.644 0.000 0.000) 6.644 19.630 ( -6.644 0.000 0.000) 6.644 19.687 ( -21.151 0.000 0.000) 21.151 ======================= Grid point 5 (6/84) ======================= q-point: ( 0.42 0.00 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 2.11e-04 2.11e-04 2.11e-04 2.11e-04 Number of triplets: 168 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.606 ( 4.461 0.000 0.000) 4.461 0.606 ( 4.461 0.000 0.000) 4.461 2.044 ( 3.420 0.000 0.000) 3.420 2.204 ( -4.454 0.000 0.000) 4.454 2.277 ( 7.711 0.000 0.000) 7.711 2.277 ( 7.711 0.000 0.000) 7.711 2.813 ( 3.719 0.000 0.000) 3.719 2.860 ( 2.778 0.000 0.000) 2.778 2.903 ( -15.981 0.000 0.000) 15.981 2.903 ( -15.981 0.000 0.000) 15.981 6.557 ( 44.521 0.000 0.000) 44.521 8.337 ( -43.721 0.000 0.000) 43.721 17.115 ( 6.088 0.000 0.000) 6.088 17.115 ( 6.088 0.000 0.000) 6.088 18.218 ( 26.632 0.000 0.000) 26.632 19.238 ( -24.144 0.000 0.000) 24.144 19.517 ( -4.312 0.000 0.000) 4.312 19.517 ( -4.312 0.000 0.000) 4.312 ======================= Grid point 6 (7/84) ======================= q-point: (-0.50 0.00 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 2.11e-04 2.11e-04 2.11e-04 2.11e-04 Number of triplets: 112 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.652 ( 0.000 0.000 0.000) 0.000 0.652 ( 0.000 0.000 0.000) 0.000 2.119 ( -4.105 0.000 0.000) 4.105 2.119 ( 4.105 0.000 0.000) 4.105 2.392 ( 0.000 0.000 0.000) 0.000 2.392 ( 0.000 0.000 0.000) 0.000 2.703 ( 0.000 0.000 0.000) 0.000 2.703 ( 0.000 0.000 0.000) 0.000 2.868 ( -1.536 0.000 0.000) 1.536 2.868 ( 1.536 0.000 0.000) 1.536 7.452 ( -45.402 0.000 0.000) 45.402 7.452 ( 45.402 0.000 0.000) 45.402 17.177 ( 0.000 0.000 0.000) 0.000 17.177 ( 0.000 0.000 0.000) 0.000 18.740 ( -25.982 0.000 0.000) 25.982 18.740 ( 25.982 0.000 0.000) 25.982 19.473 ( 0.000 0.000 0.000) 0.000 19.473 ( 0.000 0.000 0.000) 0.000 ======================= Grid point 14 (8/84) ======================= q-point: ( 0.08 0.08 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 2.11e-04 2.11e-04 2.11e-04 2.11e-04 Number of triplets: 294 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.152 ( 4.346 4.346 0.000) 6.146 0.210 ( 5.576 5.576 0.000) 7.886 1.308 ( 30.695 30.695 0.000) 43.409 1.909 ( 0.612 0.612 0.000) 0.865 1.927 ( 1.577 1.577 0.000) 2.230 1.930 ( 1.636 1.636 0.000) 2.314 2.483 ( -0.675 -0.675 0.000) 0.955 2.516 ( 0.996 0.996 0.000) 1.409 4.098 ( -7.525 -7.525 0.000) 10.643 4.196 ( -2.793 -2.793 0.000) 3.950 4.366 ( 1.650 1.650 0.000) 2.333 10.789 ( -13.307 -13.307 0.000) 18.819 16.418 ( 2.280 2.280 0.000) 3.224 16.475 ( 5.047 5.047 0.000) 7.137 16.628 ( 12.021 12.021 0.000) 17.000 19.940 ( -2.709 -2.709 0.000) 3.831 19.960 ( -1.721 -1.721 0.000) 2.435 20.451 ( -7.288 -7.288 0.000) 10.307 ======================= Grid point 15 (9/84) ======================= q-point: ( 0.17 0.08 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 2.11e-04 2.11e-04 2.11e-04 2.11e-04 Number of triplets: 504 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.258 ( 6.179 3.818 0.000) 7.263 0.314 ( 5.400 7.045 0.000) 8.876 1.916 ( 18.748 7.715 0.000) 20.274 1.925 ( 1.143 0.907 0.000) 1.459 1.977 ( 3.076 1.559 0.000) 3.448 2.008 ( 15.165 8.819 0.000) 17.543 2.447 ( -2.688 0.551 0.000) 2.744 2.561 ( 3.211 -0.186 0.000) 3.217 3.885 ( -13.732 -7.014 0.000) 15.419 4.009 ( -13.710 4.495 0.000) 14.428 4.559 ( 16.476 -3.766 0.000) 16.901 10.411 ( -24.487 -10.471 0.000) 26.632 16.520 ( 7.675 -1.237 0.000) 7.774 16.610 ( 8.402 5.211 0.000) 9.886 16.927 ( 17.861 12.514 0.000) 21.809 19.862 ( -5.016 -2.348 0.000) 5.538 19.891 ( -5.074 0.021 0.000) 5.074 20.263 ( -11.788 -8.687 0.000) 14.643 ======================= Grid point 16 (10/84) ======================= q-point: ( 0.25 0.08 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 2.11e-04 2.11e-04 2.11e-04 2.11e-04 Number of triplets: 504 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.392 ( 7.236 4.035 0.000) 8.285 0.430 ( 6.372 6.782 0.000) 9.306 1.951 ( 1.696 0.897 0.000) 1.919 2.034 ( 4.394 0.053 0.000) 4.394 2.051 ( 4.322 1.357 0.000) 4.530 2.382 ( -3.712 0.793 0.000) 3.796 2.468 ( 19.096 6.118 0.000) 20.052 2.635 ( 4.151 -0.453 0.000) 4.176 3.572 ( -17.463 -6.007 0.000) 18.467 3.694 ( -17.455 5.824 0.000) 18.400 5.016 ( 29.798 -1.565 0.000) 29.839 9.839 ( -32.876 -7.228 0.000) 33.661 16.706 ( 10.671 -2.882 0.000) 11.053 16.797 ( 10.072 4.729 0.000) 11.126 17.321 ( 21.591 10.604 0.000) 24.054 19.747 ( -6.428 -1.798 0.000) 6.675 19.767 ( -7.329 -0.047 0.000) 7.329 19.988 ( -15.817 -7.640 0.000) 17.566 ======================= Grid point 17 (11/84) ======================= q-point: ( 0.33 0.08 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 2.11e-04 2.11e-04 2.11e-04 2.11e-04 Number of triplets: 504 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.537 ( 7.119 4.597 0.000) 8.474 0.559 ( 6.403 6.307 0.000) 8.988 1.993 ( 2.503 0.827 0.000) 2.636 2.133 ( 5.701 -0.522 0.000) 5.725 2.148 ( 5.459 0.809 0.000) 5.519 2.304 ( -3.960 1.101 0.000) 4.110 2.716 ( 3.530 -1.281 0.000) 3.756 2.717 ( 6.413 -1.263 0.000) 6.537 3.219 ( -17.311 -3.863 0.000) 17.736 3.345 ( -16.925 7.725 0.000) 18.605 5.716 ( 39.999 0.218 0.000) 40.000 9.126 ( -38.826 -4.351 0.000) 39.069 16.922 ( 10.598 -2.647 0.000) 10.923 16.992 ( 9.203 3.802 0.000) 9.957 17.770 ( 23.603 7.067 0.000) 24.639 19.574 ( -15.194 -5.948 0.000) 16.317 19.618 ( -6.288 -1.129 0.000) 6.389 19.681 ( -11.673 -0.188 0.000) 11.674 ======================= Grid point 18 (12/84) ======================= q-point: ( 0.42 0.08 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 2.11e-04 2.11e-04 2.11e-04 2.11e-04 Number of triplets: 504 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.659 ( 4.807 5.259 0.000) 7.125 0.669 ( 4.252 6.010 0.000) 7.362 2.051 ( 3.319 0.656 0.000) 3.383 2.200 ( -3.150 -0.180 0.000) 3.155 2.265 ( 7.653 -1.163 0.000) 7.741 2.298 ( 6.307 1.758 0.000) 6.548 2.720 ( -5.829 -6.386 0.000) 8.647 2.723 ( -5.743 -6.190 0.000) 8.443 2.960 ( -5.475 3.006 0.000) 6.246 3.076 ( -9.008 9.594 0.000) 13.160 6.559 ( 44.398 0.415 0.000) 44.399 8.316 ( -42.778 -2.089 0.000) 42.829 17.102 ( 7.133 -1.178 0.000) 7.230 17.140 ( 5.304 2.471 0.000) 5.852 18.246 ( 24.310 2.801 0.000) 24.471 19.182 ( -22.166 -5.175 0.000) 22.762 19.513 ( -3.929 -0.400 0.000) 3.950 19.532 ( -5.024 1.217 0.000) 5.169 ======================= Grid point 19 (13/84) ======================= q-point: (-0.50 0.08 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 2.11e-04 2.11e-04 2.11e-04 2.11e-04 Number of triplets: 294 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.712 ( -0.002 5.752 0.000) 5.752 0.712 ( 0.002 5.752 0.000) 5.752 2.123 ( -3.928 0.413 0.000) 3.949 2.123 ( 3.928 0.413 0.000) 3.949 2.400 ( -0.400 0.674 0.000) 0.783 2.400 ( 0.400 0.674 0.000) 0.783 2.592 ( -0.055 -7.419 0.000) 7.420 2.592 ( 0.055 -7.419 0.000) 7.420 2.969 ( -0.430 6.508 0.000) 6.522 2.969 ( 0.430 6.508 0.000) 6.522 7.447 ( -33.401 -0.473 0.000) 33.404 7.447 ( 33.401 -0.473 0.000) 33.404 17.186 ( -0.101 0.734 0.000) 0.741 17.186 ( 0.101 0.734 0.000) 0.741 18.724 ( -23.560 -1.449 0.000) 23.604 18.724 ( 23.560 -1.449 0.000) 23.604 19.477 ( -0.053 0.381 0.000) 0.385 19.477 ( 0.053 0.381 0.000) 0.385 ======================= Grid point 28 (14/84) ======================= q-point: ( 0.17 0.17 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 2.11e-04 2.11e-04 2.11e-04 2.11e-04 Number of triplets: 301 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.361 ( 6.379 6.379 0.000) 9.021 0.449 ( 6.552 6.552 0.000) 9.265 1.946 ( 1.257 1.257 0.000) 1.777 1.987 ( 2.710 2.710 0.000) 3.832 2.022 ( 2.881 2.881 0.000) 4.074 2.322 ( 17.171 17.171 0.000) 24.284 2.442 ( -1.426 -1.426 0.000) 2.017 2.575 ( 1.978 1.978 0.000) 2.797 3.687 ( -12.636 -12.636 0.000) 17.869 4.033 ( -5.375 -5.375 0.000) 7.602 4.599 ( 12.121 12.121 0.000) 17.142 10.106 ( -20.150 -20.150 0.000) 28.497 16.546 ( 4.080 4.080 0.000) 5.770 16.746 ( 8.163 8.163 0.000) 11.544 17.222 ( 16.755 16.755 0.000) 23.696 19.795 ( -4.340 -4.340 0.000) 6.137 19.866 ( -2.926 -2.926 0.000) 4.138 20.043 ( -12.939 -12.939 0.000) 18.299 ======================= Grid point 29 (15/84) ======================= q-point: ( 0.25 0.17 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 2.11e-04 2.11e-04 2.11e-04 2.11e-04 Number of triplets: 504 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.504 ( 7.916 7.097 0.000) 10.631 0.578 ( 6.605 7.648 0.000) 10.106 1.975 ( 1.745 1.492 0.000) 2.296 2.049 ( 3.595 1.463 0.000) 3.881 2.089 ( 3.898 2.494 0.000) 4.628 2.392 ( -3.324 -0.212 0.000) 3.331 2.594 ( 9.507 5.681 0.000) 11.075 2.634 ( 3.552 0.667 0.000) 3.614 3.403 ( -15.492 -10.681 0.000) 18.817 3.812 ( -14.840 3.835 0.000) 15.327 5.046 ( 31.016 7.031 0.000) 31.803 9.623 ( -28.411 -14.630 0.000) 31.957 16.676 ( 8.678 0.375 0.000) 8.686 16.920 ( 9.129 7.390 0.000) 11.745 17.575 ( 18.608 14.388 0.000) 23.522 19.696 ( -5.523 -3.307 0.000) 6.437 19.727 ( -13.843 -7.337 0.000) 15.667 19.811 ( -7.454 -6.622 0.000) 9.971 ======================= Grid point 30 (16/84) ======================= q-point: ( 0.33 0.17 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 2.11e-04 2.11e-04 2.11e-04 2.11e-04 Number of triplets: 518 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.665 ( 7.989 8.094 0.000) 11.373 0.709 ( 6.440 8.202 0.000) 10.428 2.016 ( 2.331 1.485 0.000) 2.764 2.130 ( 4.731 0.455 0.000) 4.753 2.173 ( 4.314 1.711 0.000) 4.641 2.322 ( -3.339 0.202 0.000) 3.345 2.691 ( 1.073 -0.727 0.000) 1.296 2.694 ( 0.761 -1.121 0.000) 1.355 3.110 ( -12.588 -6.969 0.000) 14.388 3.503 ( -15.312 6.647 0.000) 16.693 5.761 ( 39.957 5.356 0.000) 40.314 8.994 ( -34.939 -9.170 0.000) 36.123 16.872 ( 10.645 -1.825 0.000) 10.800 17.091 ( 7.613 5.785 0.000) 9.562 17.949 ( 19.065 10.475 0.000) 21.753 19.406 ( -17.410 -10.529 0.000) 20.346 19.586 ( -5.261 -2.046 0.000) 5.645 19.678 ( -6.697 -0.370 0.000) 6.707 ======================= Grid point 31 (17/84) ======================= q-point: ( 0.42 0.17 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 2.11e-04 2.11e-04 2.11e-04 2.11e-04 Number of triplets: 504 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.803 ( 5.472 8.940 0.000) 10.482 0.820 ( 4.368 8.672 0.000) 9.710 2.068 ( 2.927 1.057 0.000) 3.112 2.201 ( -2.691 0.157 0.000) 2.695 2.241 ( 6.706 -0.822 0.000) 6.757 2.329 ( 5.426 0.821 0.000) 5.488 2.607 ( -9.458 -4.311 0.000) 10.394 2.634 ( -6.300 -3.009 0.000) 6.981 2.992 ( 0.866 0.022 0.000) 0.866 3.239 ( -10.869 6.264 0.000) 12.545 6.588 ( 42.956 2.933 0.000) 43.056 8.253 ( -39.656 -4.364 0.000) 39.895 17.072 ( 8.893 -1.738 0.000) 9.061 17.202 ( 3.097 3.343 0.000) 4.557 18.324 ( 18.768 4.950 0.000) 19.410 19.052 ( -18.141 -7.485 0.000) 19.624 19.502 ( -2.870 -0.704 0.000) 2.955 19.555 ( -5.286 0.922 0.000) 5.365 ======================= Grid point 32 (18/84) ======================= q-point: (-0.50 0.17 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 2.11e-04 2.11e-04 2.11e-04 2.11e-04 Number of triplets: 301 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.863 ( -0.004 9.107 0.000) 9.107 0.863 ( 0.004 9.107 0.000) 9.107 2.132 ( -3.510 0.392 0.000) 3.531 2.132 ( 3.510 0.392 0.000) 3.531 2.401 ( -7.707 -1.580 0.000) 7.867 2.401 ( 7.707 -1.580 0.000) 7.867 2.479 ( -5.073 -2.532 0.000) 5.670 2.479 ( 5.073 -2.532 0.000) 5.670 3.073 ( -1.647 3.569 0.000) 3.931 3.073 ( 1.647 3.569 0.000) 3.931 7.437 ( -20.756 -0.338 0.000) 20.759 7.437 ( 20.756 -0.338 0.000) 20.759 17.199 ( -0.813 0.425 0.000) 0.918 17.199 ( 0.813 0.425 0.000) 0.918 18.691 ( -15.128 -1.645 0.000) 15.217 18.691 ( 15.128 -1.645 0.000) 15.217 19.486 ( -0.323 0.489 0.000) 0.586 19.486 ( 0.323 0.489 0.000) 0.586 ======================= Grid point 42 (19/84) ======================= q-point: ( 0.25 0.25 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 2.11e-04 2.11e-04 2.11e-04 2.11e-04 Number of triplets: 294 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.665 ( 8.974 8.974 0.000) 12.691 0.727 ( 7.405 7.405 0.000) 10.472 2.010 ( 2.022 2.022 0.000) 2.859 2.090 ( 2.652 2.652 0.000) 3.751 2.147 ( 3.291 3.291 0.000) 4.654 2.363 ( -2.729 -2.729 0.000) 3.859 2.669 ( 2.706 2.706 0.000) 3.828 2.671 ( 1.933 1.933 0.000) 2.733 3.167 ( -12.608 -12.608 0.000) 17.831 3.776 ( -7.490 -7.490 0.000) 10.592 5.361 ( 24.584 24.584 0.000) 34.767 9.261 ( -21.943 -21.943 0.000) 31.033 16.728 ( 4.937 4.937 0.000) 6.981 17.073 ( 7.603 7.603 0.000) 10.752 17.871 ( 15.223 15.223 0.000) 21.529 19.476 ( -14.840 -14.840 0.000) 20.987 19.621 ( -4.134 -4.134 0.000) 5.847 19.740 ( -3.291 -3.291 0.000) 4.655 ======================= Grid point 43 (20/84) ======================= q-point: ( 0.33 0.25 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 2.11e-04 2.11e-04 2.11e-04 2.11e-04 Number of triplets: 504 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.847 ( 8.960 10.012 0.000) 13.436 0.870 ( 6.963 7.929 0.000) 10.553 2.054 ( 2.279 2.432 0.000) 3.333 2.152 ( 3.698 1.700 0.000) 4.070 2.214 ( 3.018 2.421 0.000) 3.869 2.298 ( -3.061 -2.696 0.000) 4.079 2.669 ( -2.118 -1.531 0.000) 2.613 2.704 ( -1.412 2.281 0.000) 2.683 2.952 ( -6.581 -8.809 0.000) 10.996 3.560 ( -12.997 -1.486 0.000) 13.082 5.964 ( 34.783 15.531 0.000) 38.092 8.760 ( -28.535 -14.544 0.000) 32.028 16.863 ( 8.366 1.133 0.000) 8.442 17.204 ( 5.126 5.158 0.000) 7.272 18.166 ( 14.375 11.081 0.000) 18.151 19.179 ( -14.767 -11.837 0.000) 18.926 19.541 ( -3.696 -2.442 0.000) 4.430 19.660 ( -4.679 -1.509 0.000) 4.916 ======================= Grid point 44 (21/84) ======================= q-point: ( 0.42 0.25 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 2.11e-04 2.11e-04 2.11e-04 2.11e-04 Number of triplets: 504 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.993 ( 5.101 8.451 0.000) 9.871 0.998 ( 5.681 10.328 0.000) 11.787 2.097 ( 2.019 2.106 0.000) 2.918 2.196 ( -3.365 -0.884 0.000) 3.479 2.241 ( 5.370 0.778 0.000) 5.426 2.325 ( 4.556 -0.579 0.000) 4.593 2.571 ( -9.167 0.511 0.000) 9.181 2.591 ( -5.501 -1.700 0.000) 5.758 2.962 ( 5.198 -2.834 0.000) 5.920 3.306 ( -11.957 0.220 0.000) 11.959 6.690 ( 37.881 7.644 0.000) 38.645 8.141 ( -33.760 -7.022 0.000) 34.482 17.041 ( 9.049 -1.166 0.000) 9.124 17.257 ( -0.069 1.908 0.000) 1.910 18.433 ( 12.569 5.834 0.000) 13.857 18.905 ( -12.814 -7.011 0.000) 14.606 19.487 ( -1.405 -0.749 0.000) 1.592 19.565 ( -4.606 0.027 0.000) 4.606 ======================= Grid point 45 (22/84) ======================= q-point: (-0.50 0.25 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 2.11e-04 2.11e-04 2.11e-04 2.11e-04 Number of triplets: 294 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.052 ( -0.005 9.480 0.000) 9.480 1.052 ( 0.005 9.480 0.000) 9.480 2.138 ( -2.282 0.449 0.000) 2.326 2.138 ( 2.282 0.449 0.000) 2.326 2.359 ( -3.572 -1.242 0.000) 3.782 2.359 ( 3.572 -1.242 0.000) 3.782 2.478 ( -1.128 0.924 0.000) 1.458 2.478 ( 1.128 0.924 0.000) 1.458 3.102 ( -3.306 -0.686 0.000) 3.376 3.102 ( 3.306 -0.686 0.000) 3.376 7.437 ( -12.477 0.317 0.000) 12.481 7.437 ( 12.477 0.317 0.000) 12.481 17.196 ( -2.530 -0.823 0.000) 2.660 17.196 ( 2.530 -0.823 0.000) 2.660 18.668 ( -4.459 -0.570 0.000) 4.495 18.668 ( 4.459 -0.570 0.000) 4.495 19.494 ( -0.761 0.327 0.000) 0.828 19.494 ( 0.761 0.327 0.000) 0.828 ======================= Grid point 56 (23/84) ======================= q-point: ( 0.33 0.33 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 2.11e-04 2.11e-04 2.11e-04 2.11e-04 Number of triplets: 301 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.019 ( 7.040 7.040 0.000) 9.955 1.044 ( 9.334 9.334 0.000) 13.200 2.111 ( 3.197 3.197 0.000) 4.521 2.194 ( 2.565 2.565 0.000) 3.627 2.227 ( -3.483 -3.483 0.000) 4.925 2.269 ( 2.755 2.755 0.000) 3.896 2.627 ( -2.831 -2.831 0.000) 4.003 2.769 ( -7.049 -7.049 0.000) 9.969 2.779 ( 2.706 2.706 0.000) 3.827 3.451 ( -8.753 -8.753 0.000) 12.379 6.365 ( 24.286 24.286 0.000) 34.345 8.418 ( -20.023 -20.023 0.000) 28.316 16.920 ( 4.489 4.489 0.000) 6.349 17.277 ( 1.850 1.850 0.000) 2.616 18.375 ( 9.772 9.772 0.000) 13.819 18.958 ( -10.131 -10.131 0.000) 14.328 19.496 ( -1.864 -1.864 0.000) 2.637 19.617 ( -2.776 -2.776 0.000) 3.926 ======================= Grid point 57 (24/84) ======================= q-point: ( 0.42 0.33 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 2.11e-04 2.11e-04 2.11e-04 2.11e-04 Number of triplets: 504 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.144 ( 5.390 6.626 0.000) 8.541 1.189 ( 4.701 8.347 0.000) 9.580 2.161 ( 1.381 4.552 0.000) 4.757 2.175 ( -1.356 -0.452 0.000) 1.429 2.265 ( 4.811 1.417 0.000) 5.016 2.330 ( 3.150 1.009 0.000) 3.308 2.556 ( -4.215 -2.089 0.000) 4.704 2.595 ( -8.162 0.940 0.000) 8.216 2.894 ( 6.815 -3.366 0.000) 7.601 3.250 ( -10.772 -5.564 0.000) 12.124 6.891 ( 28.093 12.371 0.000) 30.696 7.973 ( -24.767 -10.051 0.000) 26.729 17.034 ( 6.725 0.538 0.000) 6.746 17.266 ( -2.972 -1.122 0.000) 3.177 18.545 ( 7.303 5.197 0.000) 8.963 18.788 ( -6.978 -4.577 0.000) 8.345 19.476 ( -0.025 -0.322 0.000) 0.323 19.555 ( -3.274 -0.951 0.000) 3.409 ======================= Grid point 58 (25/84) ======================= q-point: (-0.50 0.33 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 2.11e-04 2.11e-04 2.11e-04 2.11e-04 Number of triplets: 301 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.218 ( -0.203 6.843 0.000) 6.846 1.218 ( 0.204 6.843 0.000) 6.846 2.169 ( -0.008 3.166 0.000) 3.166 2.169 ( 0.008 3.166 0.000) 3.166 2.359 ( -0.965 0.849 0.000) 1.285 2.359 ( 0.965 0.849 0.000) 1.285 2.491 ( -0.000 0.150 0.000) 0.150 2.491 ( 0.000 0.150 0.000) 0.150 3.050 ( -3.745 -4.191 0.000) 5.620 3.050 ( 3.745 -4.191 0.000) 5.620 7.449 ( -6.142 0.831 0.000) 6.198 7.449 ( 6.142 0.831 0.000) 6.198 17.169 ( -4.354 -1.754 0.000) 4.694 17.169 ( 4.354 -1.754 0.000) 4.694 18.669 ( -0.712 0.569 0.000) 0.912 18.669 ( 0.712 0.569 0.000) 0.912 19.498 ( -1.150 0.086 0.000) 1.153 19.498 ( 1.150 0.086 0.000) 1.153 ======================= Grid point 70 (26/84) ======================= q-point: ( 0.42 0.42 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 2.11e-04 2.11e-04 2.11e-04 2.11e-04 Number of triplets: 294 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.253 ( 4.380 4.380 0.000) 6.195 1.305 ( 3.033 3.033 0.000) 4.289 2.202 ( 3.152 3.152 0.000) 4.457 2.268 ( 4.576 4.576 0.000) 6.471 2.293 ( 2.437 2.437 0.000) 3.446 2.356 ( 1.547 1.547 0.000) 2.187 2.504 ( -3.088 -3.088 0.000) 4.367 2.570 ( -3.972 -3.972 0.000) 5.617 2.870 ( 1.699 1.699 0.000) 2.403 3.107 ( -8.123 -8.123 0.000) 11.488 7.165 ( 14.968 14.968 0.000) 21.168 7.744 ( -12.985 -12.985 0.000) 18.363 17.066 ( 2.690 2.690 0.000) 3.805 17.216 ( -3.670 -3.670 0.000) 5.191 18.631 ( 3.475 3.475 0.000) 4.915 18.723 ( -2.304 -2.304 0.000) 3.259 19.478 ( 0.584 0.584 0.000) 0.826 19.529 ( -1.572 -1.572 0.000) 2.223 ======================= Grid point 71 (27/84) ======================= q-point: (-0.50 0.42 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 2.11e-04 2.11e-04 2.11e-04 2.11e-04 Number of triplets: 294 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.314 ( -0.732 2.960 0.000) 3.049 1.314 ( 0.732 2.960 0.000) 3.049 2.267 ( -0.450 6.423 0.000) 6.439 2.267 ( 0.450 6.423 0.000) 6.439 2.379 ( -0.124 0.962 0.000) 0.970 2.379 ( 0.124 0.962 0.000) 0.970 2.474 ( -0.374 -2.175 0.000) 2.207 2.474 ( 0.374 -2.175 0.000) 2.207 2.956 ( -1.974 -4.552 0.000) 4.962 2.956 ( 1.974 -4.552 0.000) 4.962 7.465 ( -1.667 0.694 0.000) 1.805 7.465 ( 1.667 0.694 0.000) 1.805 17.135 ( -3.748 -1.398 0.000) 4.000 17.135 ( 3.748 -1.398 0.000) 4.000 18.684 ( -0.070 0.731 0.000) 0.734 18.684 ( 0.070 0.731 0.000) 0.734 19.498 ( -1.111 -0.038 0.000) 1.111 19.498 ( 1.111 -0.038 0.000) 1.111 ======================= Grid point 90 (28/84) ======================= q-point: (-0.50 -0.50 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 2.11e-04 2.11e-04 2.11e-04 2.11e-04 Number of triplets: 112 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.342 ( 0.000 0.000 0.000) 0.000 1.342 ( 0.000 0.000 0.000) 0.000 2.387 ( -0.000 -0.000 0.000) 0.000 2.387 ( 0.000 0.000 0.000) 0.000 2.395 ( -0.000 -0.000 0.000) 0.000 2.395 ( -0.000 -0.000 0.000) 0.000 2.398 ( 0.000 0.000 0.000) 0.000 2.398 ( 0.000 0.000 0.000) 0.000 2.905 ( 0.000 0.000 0.000) 0.000 2.905 ( 0.000 0.000 0.000) 0.000 7.473 ( 0.000 0.000 0.000) 0.000 7.473 ( 0.000 0.000 0.000) 0.000 17.120 ( 0.000 0.000 0.000) 0.000 17.120 ( 0.000 0.000 0.000) 0.000 18.692 ( 0.000 0.000 0.000) 0.000 18.692 ( 0.000 0.000 0.000) 0.000 19.498 ( 0.000 0.000 0.000) 0.000 19.498 ( 0.000 0.000 0.000) 0.000 ======================= Grid point 183 (29/84) ======================= q-point: ( 0.08 0.08 0.08) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 2.11e-04 2.11e-04 2.11e-04 2.11e-04 Number of triplets: 182 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.265 ( 5.599 5.599 5.599) 9.698 0.265 ( 5.599 5.599 5.599) 9.698 1.568 ( 23.384 23.384 23.384) 40.503 1.917 ( 0.688 0.688 0.688) 1.191 1.943 ( 1.520 1.520 1.520) 2.633 1.943 ( 1.520 1.520 1.520) 2.633 2.501 ( 0.174 0.174 0.174) 0.301 2.501 ( 0.174 0.174 0.174) 0.301 4.124 ( -4.048 -4.048 -4.048) 7.012 4.124 ( -4.048 -4.048 -4.048) 7.012 4.326 ( 0.104 0.104 0.104) 0.181 10.669 ( -12.090 -12.090 -12.090) 20.941 16.461 ( 2.776 2.776 2.776) 4.808 16.461 ( 2.776 2.776 2.776) 4.808 16.783 ( 12.529 12.529 12.529) 21.700 19.935 ( -1.875 -1.875 -1.875) 3.247 19.935 ( -1.875 -1.875 -1.875) 3.247 20.366 ( -7.651 -7.651 -7.651) 13.253 ======================= Grid point 184 (30/84) ======================= q-point: ( 0.17 0.08 0.08) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 2.11e-04 2.11e-04 2.11e-04 2.11e-04 Number of triplets: 474 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.354 ( 3.553 6.899 6.899) 10.383 0.391 ( 7.390 6.848 6.848) 12.182 1.934 ( 1.055 0.872 0.872) 1.623 1.974 ( 4.198 2.668 2.668) 5.644 1.988 ( 3.088 1.391 1.391) 3.661 2.099 ( 24.373 11.095 11.095) 28.987 2.459 ( -2.761 1.012 1.012) 3.110 2.553 ( 3.318 -0.602 -0.602) 3.425 3.921 ( -13.126 -1.738 -1.738) 13.354 3.959 ( -13.403 -0.292 -0.292) 13.409 4.509 ( 17.227 -3.698 -3.698) 18.003 10.320 ( -22.803 -9.202 -9.202) 26.255 16.548 ( 7.291 0.959 0.959) 7.416 16.582 ( 7.643 1.288 1.288) 7.857 17.080 ( 17.131 12.830 12.830) 24.954 19.864 ( -4.621 -1.078 -1.078) 4.866 19.873 ( -5.020 -0.953 -0.953) 5.198 20.173 ( -11.621 -8.500 -8.500) 16.720 ======================= Grid point 185 (31/84) ======================= q-point: ( 0.25 0.08 0.08) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 2.11e-04 2.11e-04 2.11e-04 2.11e-04 Number of triplets: 468 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.426 ( 3.948 5.660 5.660) 8.925 0.549 ( 8.338 8.090 8.090) 14.156 1.961 ( 1.682 0.919 0.919) 2.126 2.044 ( 3.748 0.911 0.911) 3.963 2.063 ( 4.447 1.316 1.316) 4.821 2.395 ( -3.652 1.082 1.082) 3.960 2.511 ( 15.287 3.882 3.882) 16.243 2.627 ( 4.033 -0.668 -0.668) 4.142 3.619 ( -17.069 -0.691 -0.691) 17.097 3.655 ( -16.444 1.073 1.073) 16.514 4.986 ( 30.767 -2.235 -2.235) 30.929 9.782 ( -31.163 -5.818 -5.818) 32.231 16.735 ( 11.106 -0.311 -0.311) 11.115 16.752 ( 9.274 0.214 0.214) 9.279 17.449 ( 19.886 11.293 11.293) 25.506 19.737 ( -8.967 -2.070 -2.070) 9.432 19.758 ( -5.871 -0.328 -0.328) 5.889 19.916 ( -13.798 -6.605 -6.605) 16.662 ======================= Grid point 186 (32/84) ======================= q-point: ( 0.33 0.08 0.08) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 2.11e-04 2.11e-04 2.11e-04 2.11e-04 Number of triplets: 474 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.512 ( 4.636 3.362 3.362) 6.641 0.712 ( 7.869 9.201 9.201) 15.206 2.002 ( 2.456 0.868 0.868) 2.745 2.127 ( 4.781 -0.076 -0.076) 4.782 2.162 ( 5.329 1.065 1.065) 5.538 2.321 ( -3.397 1.477 1.477) 3.987 2.679 ( 0.983 -2.504 -2.504) 3.675 2.715 ( 5.383 -0.871 -0.871) 5.522 3.264 ( -18.266 0.313 0.313) 18.272 3.348 ( -13.385 3.526 3.526) 14.283 5.696 ( 39.962 -1.529 -1.529) 40.020 9.103 ( -37.125 -2.457 -2.457) 37.287 16.933 ( 8.573 -0.995 -0.995) 8.688 16.965 ( 11.549 0.039 0.039) 11.549 17.857 ( 21.226 8.076 8.076) 24.104 19.491 ( -16.300 -7.025 -7.025) 19.089 19.641 ( -5.697 0.580 0.580) 5.756 19.673 ( -9.885 -0.370 -0.370) 9.899 ======================= Grid point 187 (33/84) ======================= q-point: ( 0.42 0.08 0.08) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 2.11e-04 2.11e-04 2.11e-04 2.11e-04 Number of triplets: 468 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.597 ( 3.487 1.606 1.606) 4.161 0.845 ( 5.095 9.965 9.965) 14.986 2.058 ( 3.239 0.735 0.735) 3.402 2.201 ( -2.822 0.166 0.166) 2.832 2.238 ( 6.487 -1.444 -1.444) 6.801 2.340 ( 6.766 2.773 2.773) 7.820 2.597 ( -8.217 -5.647 -5.647) 11.458 2.800 ( 3.226 -1.442 -1.442) 3.816 2.919 ( -15.932 0.854 0.854) 15.978 3.163 ( -5.277 5.981 5.981) 9.969 6.523 ( 42.380 -3.327 -3.327) 42.640 8.333 ( -40.045 1.483 1.483) 40.100 17.074 ( 5.266 -2.018 -2.018) 5.989 17.163 ( 7.684 1.444 1.444) 7.950 18.282 ( 21.595 3.494 3.494) 22.153 19.124 ( -20.059 -5.457 -5.457) 21.492 19.520 ( -5.612 0.287 0.287) 5.627 19.545 ( -3.634 1.395 1.395) 4.135 ======================= Grid point 188 (34/84) ======================= q-point: (-0.50 0.08 0.08) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 2.11e-04 2.11e-04 2.11e-04 2.11e-04 Number of triplets: 276 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.634 ( 0.000 0.998 0.998) 1.411 0.898 ( 0.000 10.238 10.238) 14.479 2.126 ( -0.000 0.435 0.435) 0.615 2.131 ( 0.000 0.649 0.649) 0.918 2.358 ( -0.000 -1.667 -1.667) 2.357 2.448 ( 0.000 -6.315 -6.315) 8.931 2.461 ( -0.000 3.366 3.366) 4.761 2.709 ( 0.000 0.375 0.375) 0.530 2.834 ( 0.000 -1.678 -1.678) 2.373 3.115 ( 0.000 6.291 6.291) 8.897 7.180 ( -0.000 -13.273 -13.273) 18.772 7.700 ( 0.000 12.070 12.070) 17.069 17.128 ( 0.000 -2.435 -2.435) 3.443 17.243 ( 0.000 2.294 2.294) 3.244 18.678 ( 0.000 -3.525 -3.525) 4.985 18.742 ( -0.000 0.851 0.851) 1.203 19.462 ( -0.000 -0.163 -0.163) 0.231 19.508 ( -0.000 1.739 1.739) 2.459 ======================= Grid point 197 (35/84) ======================= q-point: ( 0.17 0.17 0.08) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 2.11e-04 2.11e-04 2.11e-04 2.11e-04 Number of triplets: 468 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.504 ( 6.870 6.870 10.736) 14.479 0.520 ( 6.959 6.959 6.705) 11.909 1.956 ( 1.279 1.279 0.933) 2.035 2.017 ( 2.385 2.385 2.583) 4.248 2.033 ( 2.854 2.854 1.188) 4.207 2.376 ( 14.049 14.049 5.226) 20.544 2.463 ( -1.243 -1.243 2.019) 2.677 2.560 ( 1.963 1.963 -1.484) 3.148 3.745 ( -12.146 -12.146 5.273) 17.968 3.978 ( -4.850 -4.850 -5.525) 8.808 4.548 ( 12.083 12.083 -3.994) 17.549 10.047 ( -18.291 -18.291 -6.101) 26.578 16.574 ( 3.582 3.582 2.783) 5.779 16.684 ( 7.149 7.149 -3.913) 10.841 17.375 ( 16.415 16.415 13.034) 26.623 19.803 ( -4.512 -4.512 0.467) 6.398 19.850 ( -2.604 -2.604 -1.542) 3.993 19.957 ( -12.382 -12.382 -8.313) 19.384 ======================= Grid point 198 (36/84) ======================= q-point: ( 0.25 0.17 0.08) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 2.11e-04 2.11e-04 2.11e-04 2.11e-04 Number of triplets: 864 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.593 ( 3.639 10.354 8.254) 13.732 0.699 ( 9.686 6.682 10.080) 15.494 1.985 ( 1.739 1.507 0.962) 2.494 2.071 ( 3.091 1.924 2.111) 4.209 2.101 ( 4.038 2.432 1.243) 4.875 2.412 ( -3.277 0.123 1.898) 3.789 2.593 ( 7.008 3.628 -0.137) 7.893 2.620 ( 3.463 0.366 -1.309) 3.721 3.472 ( -14.851 -10.115 6.382) 19.068 3.767 ( -14.164 4.445 -4.378) 15.477 4.994 ( 30.707 5.430 -4.528) 31.510 9.604 ( -26.259 -12.327 -2.151) 29.088 16.695 ( 8.219 -0.432 1.871) 8.440 16.844 ( 8.809 6.122 -5.794) 12.192 17.713 ( 17.461 14.659 12.090) 25.806 19.628 ( -14.554 -10.077 -7.029) 19.047 19.736 ( -6.050 -2.751 0.708) 6.683 19.792 ( -5.289 -3.684 -1.460) 6.609 ======================= Grid point 199 (37/84) ======================= q-point: ( 0.33 0.17 0.08) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 2.11e-04 2.11e-04 2.11e-04 2.11e-04 Number of triplets: 864 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.663 ( 3.534 10.813 5.192) 12.505 0.887 ( 8.973 8.145 11.513) 16.716 2.026 ( 2.327 1.526 0.946) 2.939 2.138 ( 3.652 1.192 0.893) 3.944 2.188 ( 4.270 1.595 1.342) 4.751 2.347 ( -2.513 0.598 2.477) 3.579 2.629 ( -2.960 -2.355 -4.032) 5.528 2.697 ( 3.610 -0.546 -1.167) 3.833 3.185 ( -13.564 -6.329 6.401) 16.280 3.481 ( -13.520 6.644 -2.041) 15.202 5.690 ( 38.258 2.050 -6.508) 38.862 9.022 ( -32.095 -5.900 2.577) 32.734 16.877 ( 9.423 -2.627 0.418) 9.792 17.023 ( 9.000 4.078 -5.720) 11.417 18.055 ( 16.870 11.209 9.561) 22.398 19.311 ( -16.579 -10.833 -8.301) 21.474 19.626 ( -5.343 -1.525 2.846) 6.242 19.676 ( -6.113 0.221 -0.115) 6.118 ======================= Grid point 200 (38/84) ======================= q-point: ( 0.42 0.17 0.08) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 2.11e-04 2.11e-04 2.11e-04 2.11e-04 Number of triplets: 864 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.728 ( 2.720 10.696 2.144) 11.242 1.037 ( 5.739 9.189 12.165) 16.289 2.077 ( 2.914 1.183 0.930) 3.280 2.207 ( -2.392 0.332 0.618) 2.493 2.221 ( 4.677 -0.101 -1.063) 4.798 2.384 ( 6.699 1.053 4.455) 8.114 2.505 ( -8.381 -3.499 -5.286) 10.508 2.724 ( -2.666 -3.538 3.175) 5.450 2.962 ( -7.526 1.276 -1.494) 7.778 3.274 ( -6.861 4.689 2.828) 8.778 6.451 ( 36.767 -3.236 -12.516) 38.973 8.364 ( -32.945 1.454 10.110) 34.492 17.034 ( 5.785 -1.935 -3.374) 6.971 17.187 ( 7.005 0.955 -1.563) 7.241 18.371 ( 14.784 4.950 4.102) 16.122 18.992 ( -15.120 -7.047 -5.235) 17.484 19.523 ( -4.768 0.098 1.684) 5.058 19.575 ( -3.575 1.350 2.023) 4.324 ======================= Grid point 201 (39/84) ======================= q-point: (-0.50 0.17 0.08) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 2.11e-04 2.11e-04 2.11e-04 2.11e-04 Number of triplets: 504 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.757 ( 0.000 10.606 0.879) 10.642 1.097 ( 0.000 9.578 12.306) 15.594 2.137 ( -0.000 0.621 0.680) 0.921 2.145 ( 0.000 0.534 1.066) 1.192 2.332 ( -0.000 -0.945 -3.573) 3.696 2.349 ( 0.000 -3.406 -3.688) 5.020 2.533 ( -0.000 3.746 5.319) 6.506 2.600 ( 0.000 -6.797 7.225) 9.919 2.908 ( 0.000 4.456 -8.689) 9.765 3.208 ( 0.000 2.915 5.732) 6.431 6.934 ( -0.000 -11.273 -25.190) 27.598 7.920 ( 0.000 10.167 23.264) 25.388 17.092 ( 0.000 -1.209 -5.572) 5.702 17.264 ( 0.000 -0.386 1.384) 1.436 18.586 ( 0.000 -5.536 -6.693) 8.685 18.773 ( -0.000 2.532 4.555) 5.211 19.469 ( -0.000 0.833 0.367) 0.910 19.540 ( -0.000 1.403 3.246) 3.536 ======================= Grid point 211 (40/84) ======================= q-point: ( 0.25 0.25 0.08) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 2.11e-04 2.11e-04 2.11e-04 2.11e-04 Number of triplets: 468 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.811 ( 7.624 7.624 7.935) 13.387 0.814 ( 8.747 8.747 12.490) 17.579 2.020 ( 1.989 1.989 0.946) 2.968 2.118 ( 2.692 2.692 2.681) 4.656 2.158 ( 3.305 3.305 1.128) 4.809 2.386 ( -2.682 -2.682 2.333) 4.453 2.632 ( 0.162 0.162 -3.334) 3.342 2.653 ( 2.616 2.616 -1.647) 4.050 3.250 ( -11.722 -11.722 7.534) 18.209 3.746 ( -6.780 -6.780 -3.090) 10.073 5.270 ( 22.317 22.317 -8.496) 32.685 9.294 ( -18.944 -18.944 2.958) 26.954 16.733 ( 4.266 4.266 0.457) 6.050 16.977 ( 6.948 6.948 -7.852) 12.578 18.007 ( 14.622 14.622 11.877) 23.847 19.370 ( -14.656 -14.656 -9.112) 22.642 19.666 ( -3.781 -3.781 3.040) 6.151 19.740 ( -2.843 -2.843 -0.007) 4.020 ======================= Grid point 212 (41/84) ======================= q-point: ( 0.33 0.25 0.08) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 2.11e-04 2.11e-04 2.11e-04 2.11e-04 Number of triplets: 864 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.901 ( 4.142 12.361 7.652) 15.117 1.031 ( 10.294 6.623 11.971) 17.121 2.063 ( 2.333 2.342 0.911) 3.429 2.174 ( 2.896 2.370 2.090) 4.286 2.226 ( 2.853 2.276 1.191) 3.839 2.324 ( -2.366 -3.024 2.792) 4.747 2.587 ( -4.704 -2.052 -5.421) 7.465 2.707 ( 2.131 1.703 -1.359) 3.048 3.041 ( -8.470 -7.838 7.690) 13.867 3.546 ( -11.916 -0.817 -1.468) 12.034 5.816 ( 30.934 11.033 -13.919) 35.670 8.865 ( -23.994 -10.083 9.721) 27.783 16.853 ( 7.445 0.461 -0.987) 7.524 17.107 ( 5.922 4.136 -8.351) 11.041 18.274 ( 11.802 10.206 9.320) 18.175 19.084 ( -13.326 -11.248 -8.233) 19.285 19.592 ( -3.677 -1.878 4.100) 5.819 19.670 ( -4.102 -1.016 0.946) 4.330 ======================= Grid point 213 (42/84) ======================= q-point: ( 0.42 0.25 0.08) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 2.11e-04 2.11e-04 2.11e-04 2.11e-04 Number of triplets: 864 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.973 ( 2.966 13.017 5.108) 14.294 1.201 ( 6.379 7.334 12.304) 15.680 2.108 ( 2.128 2.150 1.111) 3.223 2.205 ( -3.238 -0.879 0.852) 3.462 2.236 ( 3.441 1.573 0.054) 3.784 2.366 ( 4.344 -1.769 3.059) 5.600 2.470 ( -5.434 -0.629 -4.051) 6.807 2.694 ( -4.146 0.427 3.977) 5.761 2.949 ( -0.720 -2.533 -0.237) 2.644 3.327 ( -9.098 0.215 1.768) 9.271 6.418 ( 27.573 0.186 -23.634) 36.316 8.381 ( -23.069 0.138 20.472) 30.843 17.002 ( 6.691 -1.184 -3.836) 7.803 17.199 ( 3.112 0.121 -5.344) 6.185 18.442 ( 4.393 1.097 -0.908) 4.618 18.886 ( -5.696 -2.512 -0.110) 6.226 19.525 ( -2.933 0.089 3.239) 4.370 19.592 ( -3.175 0.311 2.753) 4.214 ======================= Grid point 214 (43/84) ======================= q-point: (-0.50 0.25 0.08) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 2.11e-04 2.11e-04 2.11e-04 2.11e-04 Number of triplets: 504 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.005 ( 0.000 13.267 3.953) 13.843 1.267 ( 0.000 7.394 12.260) 14.317 2.145 ( 0.000 -0.488 0.943) 1.062 2.154 ( -0.000 1.331 1.225) 1.809 2.316 ( -0.000 -0.129 -1.691) 1.696 2.325 ( 0.000 0.431 -4.102) 4.124 2.493 ( 0.000 -3.809 4.745) 6.085 2.603 ( 0.000 3.187 7.308) 7.973 2.958 ( 0.000 0.319 -7.328) 7.335 3.227 ( 0.000 -0.940 5.584) 5.662 6.744 ( -0.000 -7.779 -35.031) 35.884 8.101 ( 0.000 8.060 32.238) 33.231 17.077 ( 0.000 -0.433 -7.286) 7.299 17.228 ( -0.000 -3.052 -1.101) 3.244 18.469 ( -0.000 -6.024 -11.291) 12.798 18.845 ( 0.000 4.656 9.198) 10.309 19.491 ( 0.000 1.254 1.555) 1.997 19.560 ( -0.000 0.547 4.384) 4.418 ======================= Grid point 225 (44/84) ======================= q-point: ( 0.33 0.33 0.08) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 2.11e-04 2.11e-04 2.11e-04 2.11e-04 Number of triplets: 468 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.107 ( 7.067 7.067 8.371) 13.037 1.173 ( 8.665 8.665 11.487) 16.797 2.118 ( 3.027 3.027 0.605) 4.324 2.226 ( 2.673 2.673 2.854) 4.737 2.240 ( -4.025 -4.025 1.788) 5.967 2.283 ( 2.918 2.918 1.404) 4.359 2.534 ( -3.525 -3.525 -5.838) 7.677 2.755 ( 2.347 2.347 -2.335) 4.058 2.894 ( -6.143 -6.143 9.065) 12.556 3.453 ( -7.815 -7.815 0.042) 11.052 6.112 ( 17.809 17.809 -22.945) 34.070 8.629 ( -13.300 -13.300 18.886) 26.655 16.897 ( 3.801 3.801 -2.250) 5.828 17.174 ( 2.301 2.301 -9.249) 9.805 18.420 ( 3.294 3.294 2.010) 5.074 18.912 ( -4.710 -4.710 -2.259) 7.033 19.555 ( -1.726 -1.726 5.098) 5.652 19.636 ( -2.296 -2.296 1.839) 3.732 ======================= Grid point 226 (45/84) ======================= q-point: ( 0.42 0.33 0.08) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 2.11e-04 2.11e-04 2.11e-04 2.11e-04 Number of triplets: 864 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.205 ( 3.512 9.606 7.422) 12.637 1.326 ( 5.526 5.314 10.967) 13.381 2.160 ( -1.046 1.080 0.187) 1.516 2.184 ( 1.117 1.462 0.491) 1.905 2.280 ( 2.592 2.876 1.789) 4.265 2.357 ( 3.817 0.829 2.245) 4.505 2.452 ( -4.085 -1.405 -4.343) 6.125 2.722 ( -5.022 1.695 5.837) 7.884 2.873 ( 3.093 -4.673 -0.520) 5.628 3.279 ( -8.547 -4.803 2.509) 10.120 6.458 ( 15.257 3.552 -34.157) 37.578 8.369 ( -11.690 -1.254 30.614) 32.794 16.993 ( 5.449 0.389 -4.004) 6.773 17.188 ( -1.001 -1.340 -7.323) 7.512 18.401 ( -3.350 -4.280 -11.986) 13.160 18.910 ( 2.731 4.000 9.734) 10.873 19.527 ( -1.087 0.101 4.592) 4.720 19.587 ( -2.308 -0.809 3.145) 3.984 ======================= Grid point 227 (46/84) ======================= q-point: (-0.50 0.33 0.08) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 2.11e-04 2.11e-04 2.11e-04 2.11e-04 Number of triplets: 504 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.243 ( 0.000 9.978 6.596) 11.961 1.379 ( -0.000 3.826 10.839) 11.495 2.142 ( 0.000 0.817 -0.966) 1.265 2.208 ( 0.000 4.430 1.922) 4.829 2.332 ( -0.000 1.517 -0.190) 1.529 2.349 ( 0.000 1.612 -4.000) 4.313 2.443 ( 0.000 -1.364 3.096) 3.383 2.652 ( -0.000 1.519 8.956) 9.084 2.920 ( 0.000 -3.881 -6.254) 7.360 3.176 ( 0.000 -3.986 5.904) 7.124 6.628 ( -0.000 -4.150 -41.859) 42.065 8.237 ( 0.000 5.718 38.572) 38.994 17.071 ( 0.000 -0.236 -7.151) 7.155 17.156 ( -0.000 -3.832 -3.487) 5.181 18.359 ( -0.000 -4.851 -16.663) 17.355 18.947 ( 0.000 5.252 13.464) 14.452 19.515 ( 0.000 1.133 2.824) 3.043 19.561 ( -0.000 -0.378 4.822) 4.837 ======================= Grid point 239 (47/84) ======================= q-point: ( 0.42 0.42 0.08) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 2.11e-04 2.11e-04 2.11e-04 2.11e-04 Number of triplets: 468 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.340 ( 4.298 4.298 8.165) 10.179 1.405 ( 2.325 2.325 9.245) 9.812 2.166 ( 1.190 1.190 -2.491) 3.006 2.257 ( 3.630 3.630 -0.808) 5.197 2.351 ( 3.534 3.534 4.375) 6.643 2.388 ( 2.609 2.609 2.925) 4.708 2.412 ( -2.531 -2.531 -3.917) 5.305 2.715 ( -3.583 -3.583 9.601) 10.856 2.811 ( -0.068 -0.068 -4.751) 4.752 3.161 ( -6.074 -6.074 4.366) 9.636 6.535 ( 3.500 3.500 -42.291) 42.580 8.340 ( -1.413 -1.413 38.853) 38.905 17.019 ( 2.235 2.235 -4.529) 5.523 17.145 ( -2.889 -2.889 -6.829) 7.958 18.318 ( -3.326 -3.326 -18.839) 19.417 18.996 ( 3.862 3.862 14.926) 15.894 19.529 ( 0.194 0.194 4.903) 4.911 19.565 ( -1.244 -1.244 3.441) 3.864 ======================= Grid point 240 (48/84) ======================= q-point: (-0.50 0.42 0.08) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 2.11e-04 2.11e-04 2.11e-04 2.11e-04 Number of triplets: 504 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.385 ( 0.000 4.435 7.712) 8.897 1.422 ( -0.000 0.800 8.880) 8.916 2.186 ( -0.000 3.215 -4.051) 5.172 2.307 ( 0.000 3.786 -0.804) 3.871 2.359 ( -0.000 -1.006 -4.098) 4.220 2.385 ( -0.000 4.940 4.226) 6.501 2.449 ( 0.000 1.908 4.267) 4.674 2.652 ( -0.000 -1.746 10.144) 10.293 2.823 ( 0.000 -5.148 -6.322) 8.153 3.089 ( 0.000 -4.077 6.431) 7.615 6.573 ( -0.000 -1.569 -45.575) 45.602 8.324 ( 0.000 3.007 42.262) 42.369 17.067 ( 0.000 -0.196 -6.042) 6.046 17.090 ( -0.000 -2.519 -4.959) 5.562 18.284 ( -0.000 -2.617 -21.195) 21.356 19.038 ( 0.000 3.604 16.655) 17.040 19.533 ( 0.000 0.654 3.752) 3.809 19.549 ( 0.000 -0.718 4.487) 4.544 ======================= Grid point 259 (49/84) ======================= q-point: (-0.50 -0.50 0.08) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 2.11e-04 2.11e-04 2.11e-04 2.11e-04 Number of triplets: 168 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.427 ( 0.000 0.000 7.922) 7.922 1.427 ( 0.000 0.000 7.922) 7.922 2.232 ( -0.000 -0.000 -6.831) 6.831 2.337 ( 0.000 0.000 -2.220) 2.220 2.337 ( 0.000 0.000 -2.220) 2.220 2.479 ( 0.000 0.000 5.320) 5.320 2.479 ( 0.000 0.000 5.320) 5.320 2.606 ( 0.000 0.000 11.495) 11.495 2.760 ( 0.000 0.000 -7.269) 7.269 3.044 ( 0.000 0.000 6.766) 6.766 6.559 ( 0.000 0.000 -46.708) 46.708 8.354 ( 0.000 0.000 43.465) 43.465 17.065 ( 0.000 0.000 -5.436) 5.436 17.065 ( 0.000 0.000 -5.436) 5.436 18.258 ( 0.000 0.000 -22.989) 22.989 19.076 ( 0.000 0.000 17.989) 17.989 19.540 ( 0.000 0.000 4.090) 4.090 19.540 ( 0.000 0.000 4.090) 4.090 ======================= Grid point 366 (50/84) ======================= q-point: ( 0.17 0.17 0.17) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 2.11e-04 2.11e-04 2.11e-04 2.11e-04 Number of triplets: 189 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.690 ( 8.654 8.654 8.654) 14.989 0.690 ( 8.654 8.654 8.654) 14.989 1.980 ( 1.402 1.402 1.402) 2.428 2.071 ( 2.710 2.710 2.710) 4.694 2.071 ( 2.710 2.710 2.710) 4.694 2.502 ( 6.312 6.312 6.312) 10.932 2.518 ( 0.395 0.395 0.395) 0.684 2.518 ( 0.395 0.395 0.395) 0.684 3.819 ( -5.716 -5.716 -5.716) 9.901 3.819 ( -5.716 -5.716 -5.716) 9.901 4.552 ( 8.418 8.418 8.418) 14.581 9.857 ( -13.222 -13.222 -13.222) 22.901 16.652 ( 3.100 3.100 3.100) 5.369 16.652 ( 3.100 3.100 3.100) 5.369 17.671 ( 16.033 16.033 16.033) 27.770 19.727 ( -13.421 -13.421 -13.421) 23.247 19.807 ( -2.051 -2.051 -2.051) 3.553 19.807 ( -2.051 -2.051 -2.051) 3.553 ======================= Grid point 367 (51/84) ======================= q-point: ( 0.25 0.17 0.17) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 2.11e-04 2.11e-04 2.11e-04 2.11e-04 Number of triplets: 468 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.796 ( 3.755 11.547 11.547) 16.756 0.899 ( 10.804 9.127 9.127) 16.833 2.011 ( 1.773 1.542 1.542) 2.811 2.122 ( 2.480 2.904 2.904) 4.798 2.139 ( 4.056 2.466 2.466) 5.350 2.457 ( -3.240 2.050 2.050) 4.348 2.587 ( 1.723 -0.619 -0.619) 1.932 2.591 ( 3.574 -1.052 -1.052) 3.872 3.577 ( -13.834 -1.392 -1.392) 13.973 3.673 ( -11.320 -1.260 -1.260) 11.459 4.928 ( 27.459 0.156 0.156) 27.460 9.525 ( -20.162 -6.132 -6.132) 21.948 16.738 ( 7.266 0.493 0.493) 7.300 16.761 ( 5.876 0.193 0.193) 5.882 17.989 ( 15.763 14.847 14.847) 26.255 19.426 ( -16.245 -12.810 -12.810) 24.333 19.744 ( -3.438 -0.303 -0.303) 3.465 19.763 ( -3.430 -1.297 -1.297) 3.890 ======================= Grid point 368 (52/84) ======================= q-point: ( 0.33 0.17 0.17) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 2.11e-04 2.11e-04 2.11e-04 2.11e-04 Number of triplets: 476 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.853 ( 2.193 12.547 12.547) 17.879 1.104 ( 9.607 9.914 9.914) 16.996 2.051 ( 2.276 1.554 1.554) 3.164 2.170 ( 2.322 2.363 2.363) 4.070 2.220 ( 3.291 1.807 1.807) 4.166 2.407 ( -0.841 2.809 2.809) 4.061 2.548 ( -5.244 -3.936 -3.936) 7.647 2.663 ( 3.364 -1.647 -1.647) 4.092 3.284 ( -15.535 0.680 0.680) 15.565 3.457 ( -9.192 1.403 1.403) 9.404 5.546 ( 33.052 -6.755 -6.755) 34.405 9.076 ( -24.613 2.289 2.289) 24.825 16.874 ( 5.290 -1.945 -1.945) 5.962 16.925 ( 10.976 -2.101 -2.101) 11.371 18.275 ( 12.407 11.460 11.460) 20.411 19.111 ( -14.710 -11.183 -11.183) 21.599 19.672 ( -5.556 0.501 0.501) 5.601 19.677 ( -3.201 1.247 1.247) 3.654 ======================= Grid point 369 (53/84) ======================= q-point: ( 0.42 0.17 0.17) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 2.11e-04 2.11e-04 2.11e-04 2.11e-04 Number of triplets: 468 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.888 ( 1.379 12.636 12.636) 17.923 1.262 ( 5.901 10.215 10.215) 15.605 2.101 ( 2.815 1.398 1.398) 3.440 2.216 ( 2.522 0.786 0.786) 2.756 2.225 ( -2.406 0.994 0.994) 2.787 2.410 ( -7.521 -4.043 -4.043) 9.447 2.478 ( 7.787 4.054 4.054) 9.670 2.718 ( 1.987 -2.647 -2.647) 4.239 2.977 ( -15.036 2.199 2.199) 15.354 3.330 ( -3.840 2.488 2.488) 5.208 6.160 ( 26.592 -15.425 -15.425) 34.395 8.598 ( -21.640 12.434 12.434) 27.883 16.960 ( 3.156 -3.631 -3.631) 6.028 17.140 ( 9.600 -3.108 -3.108) 10.559 18.432 ( 2.276 0.027 0.027) 2.276 18.903 ( -4.660 -1.720 -1.720) 5.257 19.558 ( -5.357 1.836 1.836) 5.953 19.624 ( -1.959 2.522 2.522) 4.070 ======================= Grid point 370 (54/84) ======================= q-point: (-0.50 0.17 0.17) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 2.11e-04 2.11e-04 2.11e-04 2.11e-04 Number of triplets: 277 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.903 ( 0.000 12.540 12.540) 17.734 1.323 ( 0.000 10.247 10.247) 14.491 2.155 ( 0.000 1.010 1.010) 1.429 2.170 ( 0.000 1.314 1.314) 1.858 2.270 ( 0.000 -2.600 -2.600) 3.676 2.299 ( -0.000 -1.146 -1.146) 1.621 2.645 ( -0.000 5.753 5.753) 8.136 2.738 ( 0.000 -3.124 -3.124) 4.418 2.739 ( 0.000 1.290 1.290) 1.824 3.294 ( 0.000 2.834 2.834) 4.007 6.459 ( -0.000 -22.357 -22.357) 31.618 8.349 ( 0.000 19.905 19.905) 28.149 16.992 ( 0.000 -4.281 -4.281) 6.054 17.247 ( 0.000 -3.001 -3.001) 4.244 18.424 ( -0.000 -9.559 -9.559) 13.518 18.885 ( 0.000 6.862 6.862) 9.704 19.496 ( -0.000 2.176 2.176) 3.077 19.604 ( -0.000 3.025 3.025) 4.278 ======================= Grid point 380 (55/84) ======================= q-point: ( 0.25 0.25 0.17) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 2.11e-04 2.11e-04 2.11e-04 2.11e-04 Number of triplets: 474 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.012 ( 8.114 8.114 11.664) 16.363 1.065 ( 9.475 9.475 11.495) 17.655 2.045 ( 1.923 1.923 1.533) 3.122 2.185 ( 2.911 2.911 3.653) 5.504 2.193 ( 3.318 3.318 2.454) 5.296 2.455 ( -2.227 -2.227 4.575) 5.554 2.560 ( -2.339 -2.339 -3.766) 5.013 2.607 ( 2.444 2.444 -2.804) 4.451 3.418 ( -10.489 -10.489 8.055) 16.880 3.655 ( -4.820 -4.820 -6.047) 9.112 5.078 ( 15.312 15.312 -9.024) 23.460 9.354 ( -11.125 -11.125 2.526) 15.934 16.746 ( 2.435 2.435 0.822) 3.540 16.830 ( 4.441 4.441 -5.949) 8.651 18.272 ( 13.021 13.021 13.692) 22.947 19.148 ( -14.441 -14.441 -12.745) 24.073 19.717 ( -1.941 -1.941 1.950) 3.367 19.740 ( -1.612 -1.612 -0.024) 2.279 ======================= Grid point 381 (56/84) ======================= q-point: ( 0.33 0.25 0.17) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 2.11e-04 2.11e-04 2.11e-04 2.11e-04 Number of triplets: 864 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.113 ( 3.501 12.770 12.592) 18.273 1.273 ( 10.051 7.376 11.362) 16.868 2.087 ( 2.287 2.117 1.421) 3.425 2.230 ( 1.852 3.567 3.446) 5.294 2.259 ( 1.888 2.178 1.999) 3.508 2.408 ( -1.529 -3.483 4.832) 6.150 2.488 ( -4.245 -1.936 -3.829) 6.036 2.658 ( 2.314 1.403 -3.166) 4.165 3.209 ( -10.415 -6.199 8.264) 14.669 3.502 ( -8.893 0.540 -2.895) 9.368 5.476 ( 22.651 0.574 -18.661) 29.354 9.097 ( -14.307 -0.374 12.605) 19.071 16.826 ( 4.799 -1.277 -1.726) 5.258 16.932 ( 6.168 1.352 -8.256) 10.394 18.445 ( 1.642 2.988 4.681) 5.791 18.923 ( -5.194 -5.066 -5.238) 8.948 19.671 ( -3.075 -0.152 3.425) 4.605 19.697 ( -2.248 0.218 1.836) 2.910 ======================= Grid point 382 (57/84) ======================= q-point: ( 0.42 0.25 0.17) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 2.11e-04 2.11e-04 2.11e-04 2.11e-04 Number of triplets: 864 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.167 ( 2.027 14.241 13.034) 19.411 1.435 ( 5.913 7.289 10.618) 14.172 2.134 ( 2.435 2.082 1.377) 3.487 2.229 ( -3.471 -0.975 1.541) 3.921 2.256 ( 0.433 2.874 1.880) 3.462 2.349 ( -4.332 -1.539 -3.317) 5.669 2.509 ( 6.042 -1.307 6.329) 8.848 2.698 ( 1.943 1.439 -3.166) 3.984 3.000 ( -10.828 -0.429 4.963) 11.919 3.361 ( -4.650 0.291 1.412) 4.868 5.888 ( 16.933 -11.240 -27.858) 34.484 8.828 ( -11.519 10.330 22.937) 27.668 16.903 ( 2.617 -2.006 -5.692) 6.578 17.073 ( 7.196 -3.444 -6.871) 10.528 18.329 ( -9.174 -9.452 -10.441) 16.808 18.966 ( 5.827 7.022 7.996) 12.132 19.595 ( -3.997 1.858 3.680) 5.742 19.664 ( -1.100 1.351 4.046) 4.405 ======================= Grid point 383 (58/84) ======================= q-point: (-0.50 0.25 0.17) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 2.11e-04 2.11e-04 2.11e-04 2.11e-04 Number of triplets: 504 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.188 ( 0.000 14.839 13.165) 19.837 1.495 ( 0.000 7.065 10.232) 12.434 2.171 ( 0.000 -1.789 1.478) 2.321 2.180 ( -0.000 1.736 1.226) 2.126 2.249 ( 0.000 0.995 -3.215) 3.366 2.306 ( 0.000 1.785 1.009) 2.051 2.598 ( -0.000 -5.792 4.400) 7.274 2.753 ( -0.000 5.010 7.641) 9.137 2.829 ( 0.000 2.345 -4.751) 5.298 3.317 ( 0.000 -0.451 3.409) 3.439 6.069 ( -0.000 -16.727 -32.753) 36.777 8.702 ( 0.000 15.700 28.333) 32.392 16.928 ( 0.000 -2.148 -7.285) 7.595 17.158 ( 0.000 -5.609 -5.656) 7.966 18.219 ( -0.000 -10.821 -13.855) 17.579 19.039 ( 0.000 8.390 10.310) 13.292 19.547 ( 0.000 2.730 3.787) 4.669 19.653 ( -0.000 1.810 4.725) 5.060 ======================= Grid point 394 (59/84) ======================= q-point: ( 0.33 0.33 0.17) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 2.11e-04 2.11e-04 2.11e-04 2.11e-04 Number of triplets: 476 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.316 ( 6.979 6.979 11.804) 15.387 1.420 ( 7.920 7.920 11.829) 16.291 2.134 ( 2.599 2.599 1.026) 3.816 2.263 ( -2.528 -2.528 1.624) 3.926 2.325 ( 3.265 3.265 2.698) 5.347 2.330 ( -0.455 -0.455 4.687) 4.731 2.448 ( -1.950 -1.950 -1.097) 2.968 2.697 ( 1.811 1.811 -3.216) 4.111 3.082 ( -6.069 -6.069 9.527) 12.823 3.447 ( -5.475 -5.475 -0.752) 7.779 5.568 ( 7.802 7.802 -29.879) 31.851 9.062 ( -2.929 -2.929 22.992) 23.362 16.836 ( 2.002 2.002 -3.730) 4.683 16.965 ( 1.961 1.961 -10.791) 11.142 18.338 ( -11.085 -11.085 -10.660) 18.958 18.972 ( 7.570 7.570 8.408) 13.612 19.665 ( -0.716 -0.716 5.436) 5.529 19.686 ( -1.066 -1.066 3.045) 3.398 ======================= Grid point 395 (60/84) ======================= q-point: ( 0.42 0.33 0.17) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 2.11e-04 2.11e-04 2.11e-04 2.11e-04 Number of triplets: 864 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.409 ( 3.163 9.521 12.007) 15.646 1.554 ( 4.657 4.742 10.768) 12.654 2.170 ( -3.454 -2.267 0.686) 4.187 2.190 ( 1.981 1.754 0.253) 2.658 2.324 ( -1.590 2.824 0.181) 3.246 2.364 ( 0.070 3.377 1.700) 3.781 2.471 ( 4.066 -1.347 5.203) 6.739 2.733 ( 2.626 0.885 -2.444) 3.695 2.966 ( -6.226 -2.446 8.217) 10.596 3.331 ( -5.038 -3.289 2.397) 6.477 5.730 ( 7.130 -4.860 -37.746) 38.720 8.998 ( -2.932 6.833 31.411) 32.279 16.884 ( 2.176 0.055 -6.723) 7.067 17.011 ( 2.569 -2.706 -9.720) 10.412 18.116 ( -9.627 -10.990 -16.313) 21.899 19.128 ( 6.879 8.444 11.769) 16.035 19.629 ( -2.445 1.522 5.311) 6.041 19.674 ( -0.179 -0.335 5.331) 5.344 ======================= Grid point 396 (61/84) ======================= q-point: (-0.50 0.33 0.17) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 2.11e-04 2.11e-04 2.11e-04 2.11e-04 Number of triplets: 506 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.443 ( 0.000 10.117 12.321) 15.942 1.597 ( -0.000 3.098 10.189) 10.650 2.128 ( -0.000 -1.770 -0.599) 1.868 2.231 ( 0.000 3.218 0.404) 3.243 2.283 ( -0.000 1.782 -2.153) 2.795 2.370 ( 0.000 4.912 4.214) 6.471 2.519 ( 0.000 -1.948 3.151) 3.704 2.824 ( -0.000 -2.759 -2.474) 3.706 2.835 ( 0.000 3.042 9.330) 9.814 3.279 ( 0.000 -3.208 4.428) 5.468 5.806 ( -0.000 -9.822 -40.763) 41.930 8.966 ( 0.000 10.896 34.849) 36.512 16.906 ( 0.000 -0.219 -8.996) 8.998 17.043 ( 0.000 -5.506 -7.455) 9.268 18.011 ( -0.000 -9.757 -18.362) 20.793 19.204 ( 0.000 7.991 12.521) 14.854 19.598 ( 0.000 2.306 5.167) 5.658 19.673 ( -0.000 0.166 6.058) 6.060 ======================= Grid point 408 (62/84) ======================= q-point: ( 0.42 0.42 0.17) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 2.11e-04 2.11e-04 2.11e-04 2.11e-04 Number of triplets: 474 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.538 ( 3.949 3.949 10.831) 12.186 1.617 ( 1.418 1.418 10.784) 10.969 2.124 ( -1.199 -1.199 -1.622) 2.347 2.244 ( 2.625 2.625 -0.430) 3.737 2.334 ( -1.238 -1.238 -2.263) 2.861 2.455 ( 3.556 3.556 3.154) 5.935 2.493 ( 3.864 3.864 8.390) 10.013 2.722 ( -0.925 -0.925 -3.180) 3.439 2.915 ( -2.965 -2.965 10.248) 11.072 3.250 ( -3.953 -3.953 4.259) 7.028 5.678 ( -0.931 -0.931 -43.441) 43.461 9.098 ( 3.277 3.277 36.996) 37.285 16.898 ( 1.099 1.099 -7.331) 7.494 16.969 ( -1.474 -1.474 -10.315) 10.523 17.927 ( -7.339 -7.339 -20.490) 22.969 19.276 ( 6.012 6.012 13.271) 15.761 19.651 ( -0.137 -0.137 6.899) 6.901 19.656 ( -0.459 -0.459 5.464) 5.503 ======================= Grid point 409 (63/84) ======================= q-point: (-0.50 0.42 0.17) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 2.11e-04 2.11e-04 2.11e-04 2.11e-04 Number of triplets: 504 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.580 ( 0.000 3.984 10.820) 11.530 1.622 ( -0.000 -0.113 10.294) 10.294 2.116 ( -0.000 0.417 -2.837) 2.867 2.285 ( 0.000 1.846 -1.023) 2.110 2.304 ( -0.000 0.207 -1.727) 1.740 2.504 ( 0.000 7.843 7.391) 10.776 2.527 ( -0.000 2.681 2.085) 3.397 2.733 ( 0.000 -5.857 -1.131) 5.965 2.863 ( -0.000 -0.464 10.824) 10.834 3.207 ( 0.000 -3.419 5.422) 6.410 5.672 ( -0.000 -4.058 -45.195) 45.377 9.130 ( 0.000 5.602 38.962) 39.363 16.912 ( 0.000 0.610 -9.075) 9.096 16.954 ( -0.000 -3.296 -8.408) 9.031 17.851 ( -0.000 -6.030 -22.435) 23.231 19.341 ( -0.000 5.505 13.984) 15.029 19.634 ( 0.000 1.293 6.069) 6.205 19.662 ( 0.000 -1.038 6.593) 6.674 ======================= Grid point 428 (64/84) ======================= q-point: (-0.50 -0.50 0.17) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 2.11e-04 2.11e-04 2.11e-04 2.11e-04 Number of triplets: 172 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.616 ( 0.000 0.000 10.202) 10.202 1.616 ( 0.000 0.000 10.202) 10.202 2.125 ( 0.000 0.000 -4.040) 4.040 2.302 ( 0.000 0.000 -1.282) 1.282 2.302 ( 0.000 0.000 -1.282) 1.282 2.607 ( -0.000 -0.000 7.657) 7.657 2.607 ( 0.000 0.000 7.657) 7.657 2.620 ( 0.000 0.000 -6.781) 6.781 2.840 ( 0.000 0.000 11.910) 11.910 3.170 ( 0.000 0.000 5.895) 5.895 5.634 ( 0.000 0.000 -46.490) 46.490 9.185 ( 0.000 0.000 40.367) 40.367 16.920 ( 0.000 0.000 -8.701) 8.701 16.920 ( 0.000 0.000 -8.701) 8.701 17.789 ( 0.000 0.000 -24.267) 24.267 19.401 ( -0.000 -0.000 14.838) 14.838 19.647 ( 0.000 0.000 6.380) 6.380 19.647 ( 0.000 0.000 6.380) 6.380 ======================= Grid point 549 (65/84) ======================= q-point: ( 0.25 0.25 0.25) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 2.11e-04 2.11e-04 2.11e-04 2.11e-04 Number of triplets: 182 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.249 ( 9.511 9.511 9.511) 16.473 1.249 ( 9.511 9.511 9.511) 16.473 2.079 ( 1.874 1.874 1.874) 3.246 2.252 ( 3.211 3.211 3.211) 5.562 2.252 ( 3.211 3.211 3.211) 5.562 2.482 ( -4.155 -4.155 -4.155) 7.196 2.551 ( 0.863 0.863 0.863) 1.494 2.551 ( 0.863 0.863 0.863) 1.494 3.509 ( -4.265 -4.265 -4.265) 7.387 3.509 ( -4.265 -4.265 -4.265) 7.387 4.994 ( 2.037 2.037 2.037) 3.529 9.375 ( -0.681 -0.681 -0.681) 1.180 16.764 ( 0.290 0.290 0.290) 0.503 16.764 ( 0.290 0.290 0.290) 0.503 18.484 ( 4.376 4.376 4.376) 7.580 18.920 ( -6.879 -6.879 -6.879) 11.914 19.739 ( 0.039 0.039 0.039) 0.067 19.739 ( 0.039 0.039 0.039) 0.067 ======================= Grid point 550 (66/84) ======================= q-point: ( 0.33 0.25 0.25) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 2.11e-04 2.11e-04 2.11e-04 2.11e-04 Number of triplets: 474 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.361 ( 4.477 11.718 11.718) 17.166 1.463 ( 9.435 7.934 7.934) 14.661 2.119 ( 2.148 1.818 1.818) 3.349 2.301 ( 0.660 2.148 2.148) 3.109 2.306 ( 2.283 3.975 3.975) 6.067 2.382 ( -6.084 -4.272 -4.272) 8.574 2.538 ( 2.368 3.812 3.812) 5.888 2.605 ( 1.087 -0.644 -0.644) 1.418 3.316 ( -10.661 0.913 0.913) 10.739 3.447 ( -4.608 -1.723 -1.723) 5.213 5.147 ( 11.614 -12.959 -12.959) 21.697 9.329 ( -3.655 10.316 10.316) 15.039 16.784 ( 0.901 -2.557 -2.557) 3.726 16.813 ( 5.035 -3.320 -3.320) 6.884 18.351 ( -13.962 -12.465 -12.465) 22.488 18.978 ( 9.063 9.000 9.000) 15.626 19.721 ( -1.960 1.911 1.911) 3.338 19.738 ( -0.056 1.790 1.790) 2.532 ======================= Grid point 551 (67/84) ======================= q-point: ( 0.42 0.25 0.25) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 2.11e-04 2.11e-04 2.11e-04 2.11e-04 Number of triplets: 468 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.434 ( 2.870 12.760 12.760) 18.272 1.610 ( 5.219 7.106 7.106) 11.324 2.163 ( 2.329 1.657 1.657) 3.304 2.243 ( -6.630 -2.492 -2.492) 7.509 2.274 ( -2.591 1.371 1.371) 3.236 2.348 ( 1.394 4.026 4.026) 5.862 2.605 ( -0.595 -2.562 -2.562) 3.672 2.654 ( 8.569 4.828 4.828) 10.956 3.094 ( -11.582 3.587 3.587) 12.644 3.377 ( -2.094 0.211 0.211) 2.115 5.373 ( 9.490 -23.045 -23.045) 33.944 9.251 ( -3.543 19.367 19.367) 27.617 16.798 ( 0.537 -4.383 -4.383) 6.222 16.940 ( 6.832 -6.330 -6.330) 11.261 18.070 ( -12.471 -14.776 -14.776) 24.334 19.158 ( 7.856 10.492 10.492) 16.790 19.667 ( -3.033 3.546 3.546) 5.860 19.737 ( -0.039 3.052 3.052) 4.316 ======================= Grid point 552 (68/84) ======================= q-point: (-0.50 0.25 0.25) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 2.11e-04 2.11e-04 2.11e-04 2.11e-04 Number of triplets: 276 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.465 ( 0.000 13.425 13.425) 18.986 1.662 ( 0.000 6.691 6.691) 9.462 2.167 ( 0.000 -2.447 -2.447) 3.460 2.203 ( 0.000 1.333 1.333) 1.885 2.229 ( -0.000 1.534 1.534) 2.169 2.362 ( 0.000 4.686 4.686) 6.627 2.597 ( -0.000 -3.820 -3.820) 5.402 2.822 ( -0.000 2.935 2.935) 4.151 2.898 ( 0.000 6.744 6.744) 9.538 3.359 ( 0.000 0.740 0.740) 1.046 5.474 ( -0.000 -26.725 -26.725) 37.795 9.212 ( 0.000 23.055 23.055) 32.604 16.804 ( 0.000 -5.052 -5.052) 7.145 17.023 ( 0.000 -7.454 -7.454) 10.541 17.931 ( -0.000 -14.987 -14.987) 21.195 19.245 ( -0.000 10.344 10.344) 14.629 19.629 ( 0.000 4.234 4.234) 5.988 19.736 ( -0.000 3.516 3.516) 4.972 ======================= Grid point 563 (69/84) ======================= q-point: ( 0.33 0.33 0.25) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 2.11e-04 2.11e-04 2.11e-04 2.11e-04 Number of triplets: 468 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.544 ( 6.337 6.337 10.629) 13.903 1.609 ( 7.264 7.264 7.283) 12.593 2.158 ( 2.132 2.132 1.438) 3.340 2.279 ( -5.043 -5.043 -1.270) 7.245 2.339 ( -0.115 -0.115 0.121) 0.203 2.377 ( 2.923 2.923 1.861) 4.533 2.565 ( 2.051 2.051 9.039) 9.492 2.651 ( 2.435 2.435 -0.481) 3.477 3.253 ( -5.415 -5.415 7.210) 10.519 3.417 ( -2.500 -2.500 -2.425) 4.287 4.998 ( -2.326 -2.326 -26.179) 26.385 9.494 ( 6.264 6.264 19.981) 21.856 16.757 ( -0.296 -0.296 -4.071) 4.093 16.778 ( -0.011 -0.011 -7.493) 7.493 18.057 ( -15.701 -15.701 -16.431) 27.623 19.180 ( 10.273 10.273 11.363) 18.444 19.750 ( 0.452 0.452 3.324) 3.385 19.758 ( 0.820 0.820 3.823) 3.995 ======================= Grid point 564 (70/84) ======================= q-point: ( 0.42 0.33 0.25) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 2.11e-04 2.11e-04 2.11e-04 2.11e-04 Number of triplets: 864 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.637 ( 3.599 7.363 10.206) 13.089 1.725 ( 3.946 4.799 6.530) 9.014 2.171 ( -5.110 -3.968 -0.907) 6.533 2.201 ( 2.187 2.104 0.956) 3.182 2.307 ( -2.566 1.215 -0.093) 2.841 2.436 ( 3.198 3.031 2.329) 4.984 2.576 ( -2.355 2.608 5.069) 6.168 2.737 ( 7.276 1.911 4.463) 8.747 3.128 ( -7.238 0.126 7.487) 10.414 3.365 ( -1.946 -1.620 0.928) 2.697 5.010 ( 2.103 -13.221 -33.957) 36.500 9.580 ( 2.654 13.653 26.918) 30.299 16.742 ( -0.708 -1.111 -7.022) 7.145 16.829 ( 3.946 -4.766 -8.302) 10.354 17.773 ( -11.928 -14.657 -17.963) 26.072 19.358 ( 7.235 9.409 11.212) 16.327 19.731 ( -1.743 2.773 4.917) 5.908 19.779 ( 0.808 1.091 4.803) 4.991 ======================= Grid point 565 (71/84) ======================= q-point: (-0.50 0.33 0.25) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 2.11e-04 2.11e-04 2.11e-04 2.11e-04 Number of triplets: 504 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.679 ( 0.000 7.669 10.434) 12.949 1.762 ( -0.000 3.402 6.422) 7.268 2.112 ( -0.000 -2.642 -1.087) 2.857 2.237 ( 0.000 2.011 0.504) 2.073 2.265 ( -0.000 1.636 0.194) 1.648 2.493 ( 0.000 8.430 8.063) 11.665 2.520 ( -0.000 -3.040 -2.815) 4.143 2.858 ( -0.000 -0.199 5.207) 5.211 3.012 ( 0.000 4.594 8.307) 9.493 3.347 ( 0.000 -1.789 2.395) 2.990 5.037 ( -0.000 -16.985 -36.278) 40.057 9.605 ( 0.000 16.441 29.477) 33.752 16.735 ( 0.000 -1.820 -7.838) 8.047 16.881 ( 0.000 -6.545 -8.528) 10.750 17.642 ( -0.000 -13.791 -18.740) 23.267 19.438 ( -0.000 8.925 11.035) 14.192 19.706 ( 0.000 3.424 5.474) 6.456 19.787 ( -0.000 1.476 5.184) 5.390 ======================= Grid point 577 (72/84) ======================= q-point: ( 0.42 0.42 0.25) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 2.11e-04 2.11e-04 2.11e-04 2.11e-04 Number of triplets: 468 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.735 ( 3.226 3.226 8.547) 9.688 1.794 ( 1.688 1.688 6.692) 7.105 2.101 ( -2.714 -2.714 -0.855) 3.932 2.242 ( 1.933 1.933 0.316) 2.751 2.309 ( -0.995 -0.995 -0.354) 1.451 2.467 ( 1.515 1.515 -2.338) 3.172 2.690 ( 3.549 3.549 11.058) 12.143 2.737 ( 1.805 1.805 5.042) 5.651 3.109 ( -2.118 -2.118 9.101) 9.581 3.322 ( -2.095 -2.095 2.836) 4.101 4.842 ( -4.497 -4.497 -40.406) 40.904 9.785 ( 7.000 7.000 32.114) 33.605 16.744 ( -0.269 -0.269 -7.837) 7.847 16.762 ( -0.766 -0.766 -10.060) 10.118 17.518 ( -10.272 -10.272 -20.596) 25.204 19.518 ( 6.436 6.436 11.141) 14.386 19.769 ( 0.423 0.423 5.708) 5.740 19.785 ( 0.269 0.269 6.245) 6.256 ======================= Grid point 578 (73/84) ======================= q-point: (-0.50 0.42 0.25) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 2.11e-04 2.11e-04 2.11e-04 2.11e-04 Number of triplets: 504 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.775 ( 0.000 2.583 8.272) 8.666 1.798 ( -0.000 0.449 7.129) 7.143 2.074 ( -0.000 -1.059 -1.526) 1.857 2.273 ( 0.000 1.369 -0.138) 1.376 2.285 ( -0.000 0.346 -0.223) 0.411 2.490 ( 0.000 -0.095 -4.258) 4.259 2.673 ( 0.000 8.736 9.571) 12.959 2.817 ( 0.000 -3.118 7.876) 8.470 3.069 ( 0.000 0.968 9.760) 9.808 3.301 ( 0.000 -2.375 3.965) 4.622 4.803 ( -0.000 -7.105 -42.135) 42.730 9.855 ( 0.000 8.609 33.985) 35.058 16.727 ( 0.000 0.641 -9.227) 9.249 16.777 ( 0.000 -3.748 -9.060) 9.805 17.407 ( -0.000 -9.201 -22.062) 23.903 19.590 ( -0.000 6.175 11.134) 12.732 19.759 ( 0.000 1.881 6.277) 6.553 19.794 ( -0.000 -0.648 6.393) 6.426 ======================= Grid point 597 (74/84) ======================= q-point: (-0.50 -0.50 0.25) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 2.11e-04 2.11e-04 2.11e-04 2.11e-04 Number of triplets: 168 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.798 ( 0.000 0.000 7.658) 7.658 1.798 ( 0.000 0.000 7.658) 7.658 2.066 ( 0.000 0.000 -2.124) 2.124 2.287 ( 0.000 0.000 -0.308) 0.308 2.287 ( 0.000 0.000 -0.308) 0.308 2.496 ( -0.000 -0.000 -5.751) 5.751 2.777 ( 0.000 0.000 9.267) 9.267 2.777 ( 0.000 0.000 9.267) 9.267 3.066 ( 0.000 0.000 10.700) 10.700 3.275 ( 0.000 0.000 4.706) 4.706 4.736 ( 0.000 0.000 -43.728) 43.728 9.941 ( 0.000 0.000 35.623) 35.623 16.739 ( 0.000 0.000 -9.219) 9.219 16.739 ( 0.000 0.000 -9.219) 9.219 17.309 ( -0.000 -0.000 -23.799) 23.799 19.661 ( -0.000 -0.000 11.393) 11.393 19.778 ( 0.000 0.000 6.554) 6.554 19.778 ( 0.000 0.000 6.554) 6.554 ======================= Grid point 732 (75/84) ======================= q-point: ( 0.33 0.33 0.33) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 2.11e-04 2.11e-04 2.11e-04 2.11e-04 Number of triplets: 189 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.721 ( 5.742 5.742 5.742) 9.945 1.721 ( 5.742 5.742 5.742) 9.945 2.191 ( 1.775 1.775 1.775) 3.075 2.219 ( -3.896 -3.896 -3.896) 6.748 2.373 ( 0.184 0.184 0.184) 0.318 2.373 ( 0.184 0.184 0.184) 0.318 2.707 ( 5.043 5.043 5.043) 8.735 2.707 ( 5.043 5.043 5.043) 8.735 3.349 ( -1.091 -1.091 -1.091) 1.889 3.349 ( -1.091 -1.091 -1.091) 1.889 4.589 ( -14.135 -14.135 -14.135) 24.482 9.834 ( 14.150 14.150 14.150) 24.508 16.682 ( -2.747 -2.747 -2.747) 4.757 16.682 ( -2.747 -2.747 -2.747) 4.757 17.722 ( -16.783 -16.783 -16.783) 29.069 19.394 ( 9.927 9.927 9.927) 17.194 19.811 ( 2.125 2.125 2.125) 3.680 19.811 ( 2.125 2.125 2.125) 3.680 ======================= Grid point 733 (76/84) ======================= q-point: ( 0.42 0.33 0.33) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 2.11e-04 2.11e-04 2.11e-04 2.11e-04 Number of triplets: 468 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.795 ( 3.190 5.574 5.574) 8.504 1.823 ( 3.389 3.857 3.857) 6.422 2.136 ( -4.200 -2.479 -2.479) 5.471 2.226 ( 1.795 1.479 1.479) 2.756 2.320 ( -2.794 0.811 0.811) 3.021 2.422 ( 2.364 -2.167 -2.167) 3.870 2.716 ( -2.355 8.737 8.737) 12.578 2.853 ( 7.926 5.034 5.034) 10.654 3.242 ( -5.984 3.618 3.618) 7.873 3.368 ( 0.370 -0.454 -0.454) 0.741 4.432 ( -3.162 -23.352 -23.352) 33.175 10.046 ( 7.216 19.828 19.828) 28.954 16.629 ( -1.863 -3.944 -3.944) 5.881 16.687 ( 2.164 -5.938 -5.938) 8.672 17.423 ( -12.463 -16.898 -16.898) 26.952 19.561 ( 6.651 9.135 9.135) 14.530 19.819 ( -0.624 3.793 3.793) 5.401 19.854 ( 1.526 2.743 2.743) 4.168 ======================= Grid point 734 (77/84) ======================= q-point: (-0.50 0.33 0.33) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 2.11e-04 2.11e-04 2.11e-04 2.11e-04 Number of triplets: 277 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.833 ( 0.000 5.194 5.194) 7.345 1.857 ( 0.000 3.377 3.377) 4.776 2.084 ( -0.000 -1.763 -1.763) 2.494 2.255 ( 0.000 1.235 1.235) 1.746 2.280 ( -0.000 0.935 0.935) 1.323 2.451 ( 0.000 -3.363 -3.363) 4.756 2.678 ( 0.000 10.166 10.166) 14.376 2.961 ( 0.000 3.781 3.781) 5.348 3.155 ( 0.000 5.985 5.985) 8.464 3.372 ( 0.000 0.178 0.178) 0.252 4.409 ( -0.000 -26.136 -26.136) 36.962 10.118 ( 0.000 21.936 21.936) 31.023 16.611 ( 0.000 -4.478 -4.478) 6.333 16.723 ( 0.000 -7.108 -7.108) 10.052 17.285 ( -0.000 -16.874 -16.874) 23.864 19.635 ( -0.000 8.761 8.761) 12.390 19.805 ( 0.000 4.344 4.344) 6.143 19.870 ( 0.000 3.066 3.066) 4.336 ======================= Grid point 746 (78/84) ======================= q-point: ( 0.42 0.42 0.33) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 2.11e-04 2.11e-04 2.11e-04 2.11e-04 Number of triplets: 474 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.866 ( 2.357 2.357 4.751) 5.803 1.886 ( 2.134 2.134 3.081) 4.313 2.081 ( -2.744 -2.744 -1.326) 4.101 2.256 ( 1.446 1.446 0.993) 2.273 2.316 ( -1.292 -1.292 0.906) 2.040 2.399 ( 0.103 0.103 -3.720) 3.723 2.878 ( 3.626 3.626 8.078) 9.569 2.901 ( 3.259 3.259 9.435) 10.500 3.265 ( -1.055 -1.055 6.481) 6.651 3.359 ( -0.067 -0.067 0.921) 0.926 4.116 ( -8.868 -8.868 -31.855) 34.235 10.350 ( 10.599 10.599 24.498) 28.720 16.590 ( -1.390 -1.390 -6.883) 7.158 16.601 ( -1.498 -1.498 -6.364) 6.708 17.129 ( -12.033 -12.033 -18.251) 24.954 19.713 ( 5.979 5.979 8.442) 11.948 19.872 ( 1.154 1.154 4.542) 4.827 19.889 ( 1.177 1.177 4.107) 4.431 ======================= Grid point 747 (79/84) ======================= q-point: (-0.50 0.42 0.33) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 2.11e-04 2.11e-04 2.11e-04 2.11e-04 Number of triplets: 504 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.897 ( 0.000 1.678 4.162) 4.487 1.902 ( -0.000 1.251 3.530) 3.745 2.048 ( -0.000 -1.572 -1.297) 2.038 2.279 ( 0.000 1.011 0.714) 1.238 2.291 ( -0.000 0.088 0.684) 0.689 2.405 ( 0.000 -1.173 -3.925) 4.097 2.867 ( 0.000 8.081 9.510) 12.480 2.982 ( 0.000 -1.315 7.776) 7.886 3.240 ( 0.000 2.283 7.257) 7.608 3.362 ( 0.000 -0.825 2.214) 2.363 4.038 ( -0.000 -11.230 -34.093) 35.895 10.456 ( 0.000 11.897 26.286) 28.853 16.564 ( 0.000 -0.380 -6.921) 6.931 16.611 ( 0.000 -3.984 -7.374) 8.382 16.996 ( -0.000 -11.644 -19.005) 22.288 19.780 ( -0.000 5.801 8.071) 9.939 19.872 ( 0.000 2.367 4.945) 5.483 19.904 ( -0.000 0.399 4.549) 4.567 ======================= Grid point 766 (80/84) ======================= q-point: (-0.50 -0.50 0.33) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 2.11e-04 2.11e-04 2.11e-04 2.11e-04 Number of triplets: 172 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.912 ( 0.000 0.000 3.942) 3.942 1.912 ( 0.000 0.000 3.942) 3.942 2.032 ( -0.000 -0.000 -1.586) 1.586 2.290 ( 0.000 0.000 0.551) 0.551 2.290 ( 0.000 0.000 0.551) 0.551 2.396 ( -0.000 -0.000 -4.200) 4.200 2.957 ( 0.000 0.000 8.427) 8.427 2.957 ( 0.000 0.000 8.427) 8.427 3.254 ( 0.000 0.000 8.035) 8.035 3.354 ( 0.000 0.000 3.274) 3.274 3.935 ( -0.000 -0.000 -36.163) 36.163 10.576 ( 0.000 0.000 27.992) 27.992 16.571 ( 0.000 0.000 -7.451) 7.451 16.571 ( 0.000 0.000 -7.451) 7.451 16.867 ( -0.000 -0.000 -20.267) 20.267 19.850 ( -0.000 -0.000 7.722) 7.722 19.896 ( 0.000 0.000 5.154) 5.154 19.896 ( 0.000 0.000 5.154) 5.154 ======================= Grid point 915 (81/84) ======================= q-point: ( 0.42 0.42 0.42) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 2.11e-04 2.11e-04 2.11e-04 2.11e-04 Number of triplets: 182 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.930 ( 1.752 1.752 1.752) 3.035 1.930 ( 1.752 1.752 1.752) 3.035 2.046 ( -2.052 -2.052 -2.052) 3.554 2.277 ( 1.068 1.068 1.068) 1.850 2.336 ( -0.806 -0.806 -0.806) 1.396 2.336 ( -0.806 -0.806 -0.806) 1.396 3.025 ( 4.229 4.229 4.229) 7.326 3.025 ( 4.229 4.229 4.229) 7.326 3.360 ( 1.209 1.209 1.209) 2.093 3.360 ( 1.209 1.209 1.209) 2.093 3.640 ( -14.919 -14.919 -14.919) 25.840 10.732 ( 13.575 13.575 13.575) 23.513 16.502 ( -2.733 -2.733 -2.733) 4.734 16.502 ( -2.733 -2.733 -2.733) 4.734 16.818 ( -12.457 -12.457 -12.457) 21.575 19.849 ( 5.207 5.207 5.207) 9.019 19.943 ( 1.908 1.908 1.908) 3.305 19.943 ( 1.908 1.908 1.908) 3.305 ======================= Grid point 916 (82/84) ======================= q-point: (-0.50 0.42 0.42) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 2.11e-04 2.11e-04 2.11e-04 2.11e-04 Number of triplets: 276 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.948 ( 0.000 1.404 1.404) 1.986 1.949 ( 0.000 1.430 1.430) 2.022 2.018 ( -0.000 -1.631 -1.631) 2.307 2.295 ( 0.000 0.738 0.738) 1.044 2.304 ( -0.000 0.335 0.335) 0.473 2.346 ( 0.000 -1.825 -1.825) 2.581 3.028 ( 0.000 6.212 6.212) 8.785 3.092 ( 0.000 2.504 2.504) 3.541 3.348 ( 0.000 3.525 3.525) 4.985 3.390 ( 0.000 0.876 0.876) 1.239 3.510 ( -0.000 -17.602 -17.602) 24.893 10.869 ( 0.000 14.791 14.791) 20.918 16.466 ( 0.000 -2.633 -2.633) 3.724 16.495 ( 0.000 -4.092 -4.092) 5.787 16.679 ( -0.000 -12.423 -12.423) 17.568 19.908 ( -0.000 4.796 4.796) 6.783 19.949 ( 0.000 2.688 2.688) 3.801 19.968 ( 0.000 1.780 1.780) 2.517 ======================= Grid point 935 (83/84) ======================= q-point: (-0.50 -0.50 0.42) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 2.11e-04 2.11e-04 2.11e-04 2.11e-04 Number of triplets: 168 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.962 ( 0.000 0.000 1.400) 1.400 1.962 ( 0.000 0.000 1.400) 1.400 1.998 ( -0.000 -0.000 -1.797) 1.797 2.303 ( 0.000 0.000 0.643) 0.643 2.303 ( 0.000 0.000 0.643) 0.643 2.332 ( -0.000 -0.000 -2.222) 2.222 3.093 ( 0.000 0.000 4.945) 4.945 3.093 ( 0.000 0.000 4.945) 4.945 3.356 ( -0.000 -0.000 -21.055) 21.055 3.377 ( 0.000 0.000 4.299) 4.299 3.403 ( 0.000 0.000 1.678) 1.678 11.019 ( 0.000 0.000 16.015) 16.015 16.454 ( 0.000 0.000 -4.122) 4.122 16.454 ( 0.000 0.000 -4.122) 4.122 16.538 ( -0.000 -0.000 -12.209) 12.209 19.965 ( -0.000 -0.000 3.898) 3.898 19.976 ( 0.000 0.000 2.799) 2.799 19.976 ( 0.000 0.000 2.799) 2.799 ======================= Grid point 1194 (84/84) ======================= q-point: (-0.50 -0.50 -0.50) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 2.11e-04 2.11e-04 2.11e-04 2.11e-04 Number of triplets: 44 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.975 ( 0.000 0.000 0.000) 0.000 1.975 ( 0.000 0.000 0.000) 0.000 1.975 ( 0.000 0.000 0.000) 0.000 2.310 ( 0.000 0.000 0.000) 0.000 2.310 ( 0.000 0.000 0.000) 0.000 2.310 ( 0.000 0.000 0.000) 0.000 3.143 ( 0.000 0.000 0.000) 0.000 3.143 ( 0.000 0.000 0.000) 0.000 3.143 ( 0.000 0.000 0.000) 0.000 3.420 ( 0.000 0.000 0.000) 0.000 3.420 ( 0.000 0.000 0.000) 0.000 11.182 ( 0.000 0.000 0.000) 0.000 16.413 ( 0.000 0.000 0.000) 0.000 16.413 ( 0.000 0.000 0.000) 0.000 16.413 ( 0.000 0.000 0.000) 0.000 20.004 ( 0.000 0.000 0.000) 0.000 20.004 ( 0.000 0.000 0.000) 0.000 20.004 ( 0.000 0.000 0.000) 0.000 =================== 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 3/31104 10.0 12.110 12.110 12.110 0.000 0.000 0.000 3/31104 20.0 6.017 6.017 6.017 0.000 0.000 0.000 3/31104 30.0 4.371 4.371 4.371 0.000 0.000 0.000 3/31104 40.0 3.868 3.868 3.868 0.000 0.000 0.000 3/31104 50.0 3.684 3.684 3.684 0.000 0.000 0.000 3/31104 60.0 3.630 3.630 3.630 0.000 0.000 0.000 3/31104 70.0 3.640 3.640 3.640 0.000 0.000 0.000 3/31104 80.0 3.673 3.673 3.673 0.000 0.000 0.000 3/31104 90.0 3.703 3.703 3.703 0.000 0.000 0.000 3/31104 100.0 3.719 3.719 3.719 0.000 0.000 0.000 3/31104 110.0 3.714 3.714 3.714 0.000 0.000 0.000 3/31104 120.0 3.690 3.690 3.690 0.000 0.000 0.000 3/31104 130.0 3.647 3.647 3.647 0.000 0.000 0.000 3/31104 140.0 3.591 3.591 3.591 0.000 0.000 0.000 3/31104 150.0 3.523 3.523 3.523 0.000 0.000 0.000 3/31104 160.0 3.447 3.447 3.447 0.000 0.000 0.000 3/31104 170.0 3.367 3.367 3.367 0.000 0.000 0.000 3/31104 180.0 3.283 3.283 3.283 0.000 0.000 0.000 3/31104 190.0 3.198 3.198 3.198 0.000 0.000 0.000 3/31104 200.0 3.113 3.113 3.113 0.000 0.000 0.000 3/31104 210.0 3.029 3.029 3.029 0.000 0.000 0.000 3/31104 220.0 2.946 2.946 2.946 0.000 0.000 0.000 3/31104 230.0 2.866 2.866 2.866 0.000 0.000 0.000 3/31104 240.0 2.788 2.788 2.788 0.000 0.000 0.000 3/31104 250.0 2.712 2.712 2.712 0.000 0.000 0.000 3/31104 260.0 2.639 2.639 2.639 0.000 0.000 0.000 3/31104 270.0 2.569 2.569 2.569 0.000 0.000 0.000 3/31104 280.0 2.501 2.501 2.501 0.000 0.000 0.000 3/31104 290.0 2.436 2.436 2.436 0.000 0.000 0.000 3/31104 300.0 2.374 2.374 2.374 0.000 0.000 0.000 3/31104 310.0 2.314 2.314 2.314 0.000 0.000 0.000 3/31104 320.0 2.257 2.257 2.257 0.000 0.000 0.000 3/31104 330.0 2.202 2.202 2.202 0.000 0.000 0.000 3/31104 340.0 2.149 2.149 2.149 0.000 0.000 0.000 3/31104 350.0 2.099 2.099 2.099 0.000 0.000 0.000 3/31104 360.0 2.050 2.050 2.050 0.000 0.000 0.000 3/31104 370.0 2.004 2.004 2.004 0.000 0.000 0.000 3/31104 380.0 1.959 1.959 1.959 0.000 0.000 0.000 3/31104 390.0 1.916 1.916 1.916 0.000 0.000 0.000 3/31104 400.0 1.875 1.875 1.875 0.000 0.000 0.000 3/31104 410.0 1.835 1.835 1.835 0.000 0.000 0.000 3/31104 420.0 1.797 1.797 1.797 0.000 0.000 0.000 3/31104 430.0 1.760 1.760 1.760 0.000 0.000 0.000 3/31104 440.0 1.725 1.725 1.725 0.000 0.000 0.000 3/31104 450.0 1.691 1.691 1.691 0.000 0.000 0.000 3/31104 460.0 1.658 1.658 1.658 0.000 0.000 0.000 3/31104 470.0 1.626 1.626 1.626 0.000 0.000 0.000 3/31104 480.0 1.596 1.596 1.596 0.000 0.000 0.000 3/31104 490.0 1.566 1.566 1.566 0.000 0.000 0.000 3/31104 500.0 1.538 1.538 1.538 0.000 0.000 0.000 3/31104 510.0 1.510 1.510 1.510 0.000 0.000 0.000 3/31104 520.0 1.484 1.484 1.484 0.000 0.000 0.000 3/31104 530.0 1.458 1.458 1.458 0.000 0.000 0.000 3/31104 540.0 1.433 1.433 1.433 0.000 0.000 0.000 3/31104 550.0 1.409 1.409 1.409 0.000 0.000 0.000 3/31104 560.0 1.386 1.386 1.386 0.000 0.000 0.000 3/31104 570.0 1.363 1.363 1.363 0.000 0.000 0.000 3/31104 580.0 1.341 1.341 1.341 0.000 0.000 0.000 3/31104 590.0 1.320 1.320 1.320 0.000 0.000 0.000 3/31104 600.0 1.300 1.300 1.300 0.000 0.000 0.000 3/31104 610.0 1.280 1.280 1.280 0.000 0.000 0.000 3/31104 620.0 1.260 1.260 1.260 0.000 0.000 0.000 3/31104 630.0 1.241 1.241 1.241 0.000 0.000 0.000 3/31104 640.0 1.223 1.223 1.223 0.000 0.000 0.000 3/31104 650.0 1.205 1.205 1.205 0.000 0.000 0.000 3/31104 660.0 1.188 1.188 1.188 0.000 0.000 0.000 3/31104 670.0 1.171 1.171 1.171 0.000 0.000 0.000 3/31104 680.0 1.155 1.155 1.155 0.000 0.000 0.000 3/31104 690.0 1.139 1.139 1.139 0.000 0.000 0.000 3/31104 700.0 1.124 1.124 1.124 0.000 0.000 0.000 3/31104 710.0 1.109 1.109 1.109 0.000 0.000 0.000 3/31104 720.0 1.094 1.094 1.094 0.000 0.000 0.000 3/31104 730.0 1.080 1.080 1.080 0.000 0.000 0.000 3/31104 740.0 1.066 1.066 1.066 0.000 0.000 0.000 3/31104 750.0 1.052 1.052 1.052 0.000 0.000 0.000 3/31104 760.0 1.039 1.039 1.039 0.000 0.000 0.000 3/31104 770.0 1.026 1.026 1.026 0.000 0.000 0.000 3/31104 780.0 1.013 1.013 1.013 0.000 0.000 0.000 3/31104 790.0 1.001 1.001 1.001 0.000 0.000 0.000 3/31104 800.0 0.989 0.989 0.989 0.000 0.000 0.000 3/31104 810.0 0.977 0.977 0.977 0.000 0.000 0.000 3/31104 820.0 0.966 0.966 0.966 0.000 0.000 0.000 3/31104 830.0 0.954 0.954 0.954 0.000 0.000 0.000 3/31104 840.0 0.944 0.944 0.944 0.000 0.000 0.000 3/31104 850.0 0.933 0.933 0.933 0.000 0.000 0.000 3/31104 860.0 0.922 0.922 0.922 0.000 0.000 0.000 3/31104 870.0 0.912 0.912 0.912 0.000 0.000 0.000 3/31104 880.0 0.902 0.902 0.902 0.000 0.000 0.000 3/31104 890.0 0.892 0.892 0.892 0.000 0.000 0.000 3/31104 900.0 0.883 0.883 0.883 0.000 0.000 0.000 3/31104 910.0 0.873 0.873 0.873 0.000 0.000 0.000 3/31104 920.0 0.864 0.864 0.864 0.000 0.000 0.000 3/31104 930.0 0.855 0.855 0.855 0.000 0.000 0.000 3/31104 940.0 0.846 0.846 0.846 0.000 0.000 0.000 3/31104 950.0 0.838 0.838 0.838 0.000 0.000 0.000 3/31104 960.0 0.829 0.829 0.829 0.000 0.000 0.000 3/31104 970.0 0.821 0.821 0.821 0.000 0.000 0.000 3/31104 980.0 0.813 0.813 0.813 0.000 0.000 0.000 3/31104 990.0 0.805 0.805 0.805 0.000 0.000 0.000 3/31104 1000.0 0.797 0.797 0.797 0.000 0.000 0.000 3/31104 Thermal conductivity related properties were written into "kappa-m121212.hdf5". Summary of calculation was written in "phono3py.yaml". -------------------------[time 2026-01-07 18:31:33]------------------------- _ ___ _ __ __| | / _ \ '_ \ / _` | | __/ | | | (_| | \___|_| |_|\__,_|