----------------------------- ------- calculate fc2 ------- ----------------------------- _ _ __ | |__ ___ _ __ ___ _ __ _ _ | '_ \| '_ \ / _ \| '_ \ / _ \ | '_ \| | | | | |_) | | | | (_) | | | | (_) || |_) | |_| | | .__/|_| |_|\___/|_| |_|\___(_) .__/ \__, | |_| |_| |___/ 2.47.1 -------------------------[time 2026-01-07 18:45:03]------------------------- Compiled with OpenMP support (max 128 threads). Running in phonopy.load mode. Python version 3.14.2 Spglib version 2.6.1 Crystal structure was read from "phonopy_mlp_eval_fc2_dataset.yaml.xz". Unit of length: angstrom Settings: Supercell: [2 2 2] Primitive matrix: [0. 0.5 0.5] [0.5 0. 0.5] [0.5 0.5 0. ] Spacegroup: Fm-3m (225) Number of symmetry operations in supercell: 1536 ------------------------------ primitive cell ------------------------------ Lattice vectors: a 0.000000000000000 2.327455615000000 2.327455615000000 b 2.327455615000000 0.000000000000000 2.327455615000000 c 2.327455615000000 2.327455615000000 0.000000000000000 Atomic positions (fractional): *1 O 0.50000000000000 0.50000000000000 0.50000000000000 15.999 *2 Yb 0.00000000000000 0.00000000000000 0.00000000000000 173.054 -------------------------------- unit cell --------------------------------- Lattice vectors: a 4.654911230000000 0.000000000000000 0.000000000000000 b 0.000000000000000 4.654911230000000 0.000000000000000 c 0.000000000000000 0.000000000000000 4.654911230000000 Atomic positions (fractional): *1 O 0.50000000000000 0.00000000000000 0.00000000000000 15.999 > 1 2 O 0.50000000000000 0.50000000000000 0.50000000000000 15.999 > 1 3 O 0.00000000000000 0.00000000000000 0.50000000000000 15.999 > 1 4 O 0.00000000000000 0.50000000000000 0.00000000000000 15.999 > 1 *5 Yb 0.00000000000000 0.00000000000000 0.00000000000000 173.054 > 2 6 Yb 0.00000000000000 0.50000000000000 0.50000000000000 173.054 > 2 7 Yb 0.50000000000000 0.00000000000000 0.50000000000000 173.054 > 2 8 Yb 0.50000000000000 0.50000000000000 0.00000000000000 173.054 > 2 -------------------------------- super cell -------------------------------- Lattice vectors: a 9.309822459999999 0.000000000000000 0.000000000000000 b 0.000000000000000 9.309822459999999 0.000000000000000 c 0.000000000000000 0.000000000000000 9.309822459999999 Atomic positions (fractional): *1 O 0.25000000000000 0.00000000000000 0.00000000000000 15.999 > 1 2 O 0.75000000000000 0.00000000000000 0.00000000000000 15.999 > 1 3 O 0.25000000000000 0.50000000000000 0.00000000000000 15.999 > 1 4 O 0.75000000000000 0.50000000000000 0.00000000000000 15.999 > 1 5 O 0.25000000000000 0.00000000000000 0.50000000000000 15.999 > 1 6 O 0.75000000000000 0.00000000000000 0.50000000000000 15.999 > 1 7 O 0.25000000000000 0.50000000000000 0.50000000000000 15.999 > 1 8 O 0.75000000000000 0.50000000000000 0.50000000000000 15.999 > 1 9 O 0.25000000000000 0.25000000000000 0.25000000000000 15.999 > 1 10 O 0.75000000000000 0.25000000000000 0.25000000000000 15.999 > 1 11 O 0.25000000000000 0.75000000000000 0.25000000000000 15.999 > 1 12 O 0.75000000000000 0.75000000000000 0.25000000000000 15.999 > 1 13 O 0.25000000000000 0.25000000000000 0.75000000000000 15.999 > 1 14 O 0.75000000000000 0.25000000000000 0.75000000000000 15.999 > 1 15 O 0.25000000000000 0.75000000000000 0.75000000000000 15.999 > 1 16 O 0.75000000000000 0.75000000000000 0.75000000000000 15.999 > 1 17 O 0.00000000000000 0.00000000000000 0.25000000000000 15.999 > 1 18 O 0.50000000000000 0.00000000000000 0.25000000000000 15.999 > 1 19 O 0.00000000000000 0.50000000000000 0.25000000000000 15.999 > 1 20 O 0.50000000000000 0.50000000000000 0.25000000000000 15.999 > 1 21 O 0.00000000000000 0.00000000000000 0.75000000000000 15.999 > 1 22 O 0.50000000000000 0.00000000000000 0.75000000000000 15.999 > 1 23 O 0.00000000000000 0.50000000000000 0.75000000000000 15.999 > 1 24 O 0.50000000000000 0.50000000000000 0.75000000000000 15.999 > 1 25 O 0.00000000000000 0.25000000000000 0.00000000000000 15.999 > 1 26 O 0.50000000000000 0.25000000000000 0.00000000000000 15.999 > 1 27 O 0.00000000000000 0.75000000000000 0.00000000000000 15.999 > 1 28 O 0.50000000000000 0.75000000000000 0.00000000000000 15.999 > 1 29 O 0.00000000000000 0.25000000000000 0.50000000000000 15.999 > 1 30 O 0.50000000000000 0.25000000000000 0.50000000000000 15.999 > 1 31 O 0.00000000000000 0.75000000000000 0.50000000000000 15.999 > 1 32 O 0.50000000000000 0.75000000000000 0.50000000000000 15.999 > 1 *33 Yb 0.00000000000000 0.00000000000000 0.00000000000000 173.054 > 2 34 Yb 0.50000000000000 0.00000000000000 0.00000000000000 173.054 > 2 35 Yb 0.00000000000000 0.50000000000000 0.00000000000000 173.054 > 2 36 Yb 0.50000000000000 0.50000000000000 0.00000000000000 173.054 > 2 37 Yb 0.00000000000000 0.00000000000000 0.50000000000000 173.054 > 2 38 Yb 0.50000000000000 0.00000000000000 0.50000000000000 173.054 > 2 39 Yb 0.00000000000000 0.50000000000000 0.50000000000000 173.054 > 2 40 Yb 0.50000000000000 0.50000000000000 0.50000000000000 173.054 > 2 41 Yb 0.00000000000000 0.25000000000000 0.25000000000000 173.054 > 2 42 Yb 0.50000000000000 0.25000000000000 0.25000000000000 173.054 > 2 43 Yb 0.00000000000000 0.75000000000000 0.25000000000000 173.054 > 2 44 Yb 0.50000000000000 0.75000000000000 0.25000000000000 173.054 > 2 45 Yb 0.00000000000000 0.25000000000000 0.75000000000000 173.054 > 2 46 Yb 0.50000000000000 0.25000000000000 0.75000000000000 173.054 > 2 47 Yb 0.00000000000000 0.75000000000000 0.75000000000000 173.054 > 2 48 Yb 0.50000000000000 0.75000000000000 0.75000000000000 173.054 > 2 49 Yb 0.25000000000000 0.00000000000000 0.25000000000000 173.054 > 2 50 Yb 0.75000000000000 0.00000000000000 0.25000000000000 173.054 > 2 51 Yb 0.25000000000000 0.50000000000000 0.25000000000000 173.054 > 2 52 Yb 0.75000000000000 0.50000000000000 0.25000000000000 173.054 > 2 53 Yb 0.25000000000000 0.00000000000000 0.75000000000000 173.054 > 2 54 Yb 0.75000000000000 0.00000000000000 0.75000000000000 173.054 > 2 55 Yb 0.25000000000000 0.50000000000000 0.75000000000000 173.054 > 2 56 Yb 0.75000000000000 0.50000000000000 0.75000000000000 173.054 > 2 57 Yb 0.25000000000000 0.25000000000000 0.00000000000000 173.054 > 2 58 Yb 0.75000000000000 0.25000000000000 0.00000000000000 173.054 > 2 59 Yb 0.25000000000000 0.75000000000000 0.00000000000000 173.054 > 2 60 Yb 0.75000000000000 0.75000000000000 0.00000000000000 173.054 > 2 61 Yb 0.25000000000000 0.25000000000000 0.50000000000000 173.054 > 2 62 Yb 0.75000000000000 0.25000000000000 0.50000000000000 173.054 > 2 63 Yb 0.25000000000000 0.75000000000000 0.50000000000000 173.054 > 2 64 Yb 0.75000000000000 0.75000000000000 0.50000000000000 173.054 > 2 ---------------------------------------------------------------------------- NAC parameters were read from "phonopy_mlp_eval_fc2_dataset.yaml.xz". --------------------------- Dielectric constant ---------------------------- 4.0106720 0.0000000 0.0000000 0.0000000 4.0106720 0.0000000 0.0000000 0.0000000 4.0106720 -------------------------- Born effective charges -------------------------- 1 O -2.5294492 0.0000000 0.0000000 0.0000000 -2.5294492 0.0000000 0.0000000 0.0000000 -2.5294492 2 Yb 2.5294492 0.0000000 0.0000000 0.0000000 2.5294492 0.0000000 0.0000000 0.0000000 2.5294492 ---------------------------------------------------------------------------- Displacement-force dataset was read from "phonopy_mlp_eval_fc2_dataset.yaml.xz". -------------------------------- Symfc start ------------------------------- Symfc version 1.5.4 (https://github.com/symfc/symfc) Citation: A. Seko and A. Togo, Phys. Rev. B, 110, 214302 (2024) Computing [2] order force constants. Permutation basis: 192/192 Permutation basis: 852/852 Construct permutation basis matrix. Finding block diagonal structure in projector. Using scipy connected_components. Rank of projector: 33 Number of blocks in projector: 33 Finding block diagonal structure in projector. Using scipy connected_components. Number of blocks in projector (Sum rule): 3 --- Eigsh_solver_block: 1 / 3 --- Block_size: 28 Use standard eigh solver. --- Eigsh_solver_block: 2 / 3 --- Block_size: 3 Use standard eigh solver. --- Eigsh_solver_block: 3 / 3 --- Block_size: 2 Use standard eigh solver. Tree of FC basis block matrices: - (33, 31), data: False |-- (2, 2), data: True |-- (3, 3), data: True |-- (28, 26), data: True ----- Solver_atoms: 1 -- 64 / 64 Time (Solver_compr_matrix_reshape): 0.001 Solver_block: 80 / 80 - Time: 0.006 Solver: Calculate X.T @ X and X.T @ y (disp @ compr @ eigvecs).T @ (disp @ compr @ eigvecs): 0.007 --------------------------------- Symfc end -------------------------------- Max drift of force constants: 0.00000000 (xx) 0.00000000 (xx) Permutation basis: 192/192 Permutation basis: 852/852 Construct permutation basis matrix. Finding block diagonal structure in projector. Using scipy connected_components. Rank of projector: 33 Number of blocks in projector: 33 Finding block diagonal structure in projector. Using scipy connected_components. Number of blocks in projector (Sum rule): 3 --- Eigsh_solver_block: 1 / 3 --- Block_size: 28 Use standard eigh solver. --- Eigsh_solver_block: 2 / 3 --- Block_size: 3 Use standard eigh solver. --- Eigsh_solver_block: 3 / 3 --- Block_size: 2 Use standard eigh solver. Tree of FC basis block matrices: - (33, 31), data: False |-- (2, 2), data: True |-- (3, 3), data: True |-- (28, 26), data: True Max drift after symmetrization by symfc projector: 0.00000000 (xx) 0.00000000 (xx) Force constants are written into "force_constants.hdf5". ---------------------------------------------------------------------------- One of the following run modes may be specified for phonon calculations. - Mesh sampling (MESH, --mesh) - Q-points (QPOINTS, --qpoints) - Band structure (BAND, --band) - Animation (ANIME, --anime) - Modulation (MODULATION, --modulation) - Characters of Irreps (IRREPS, --irreps) - Create displacements (CREATE_DISPLACEMENTS, -d) ---------------------------------------------------------------------------- Summary of calculation was written in "phonopy.yaml". -------------------------[time 2026-01-07 18:45:06]------------------------- _ ___ _ __ __| | / _ \ '_ \ / _` | | __/ | | | (_| | \___|_| |_|\__,_| ---------------------------- ------ calculate fc3 ------- ---------------------------- _ _____ _ __ | |__ ___ _ __ ___|___ / _ __ _ _ | '_ \| '_ \ / _ \| '_ \ / _ \ |_ \| '_ \| | | | | |_) | | | | (_) | | | | (_) |__) | |_) | |_| | | .__/|_| |_|\___/|_| |_|\___/____/| .__/ \__, | |_| |_| |___/ 3.23.0 -------------------------[time 2026-01-07 18:45:06]------------------------- Compiled with OpenMP support (max 128 threads). Running in phono3py.load mode. Python version 3.14.2 Spglib version 2.6.1 ----------------------------- General settings ----------------------------- Run mode: force constants HDF5 data compression filter: gzip Crystal structure was read from "phono3py_mlp_eval_fc3_disp.yaml.xz". Supercell (dim): [2 2 2] Primitive matrix: [0. 0.5 0.5] [0.5 0. 0.5] [0.5 0.5 0. ] Spacegroup: Fm-3m (225) ------------------------------ primitive cell ------------------------------ Lattice vectors: a 0.000000000000000 2.327455615000000 2.327455615000000 b 2.327455615000000 0.000000000000000 2.327455615000000 c 2.327455615000000 2.327455615000000 0.000000000000000 Atomic positions (fractional): 1 O 0.50000000000000 0.50000000000000 0.50000000000000 15.999 2 Yb 0.00000000000000 0.00000000000000 0.00000000000000 173.054 -------------------------------- supercell --------------------------------- Lattice vectors: a 9.309822459999999 0.000000000000000 0.000000000000000 b 0.000000000000000 9.309822459999999 0.000000000000000 c 0.000000000000000 0.000000000000000 9.309822459999999 Atomic positions (fractional): 1 O 0.25000000000000 0.00000000000000 0.00000000000000 15.999 > 1 2 O 0.75000000000000 0.00000000000000 0.00000000000000 15.999 > 1 3 O 0.25000000000000 0.50000000000000 0.00000000000000 15.999 > 1 4 O 0.75000000000000 0.50000000000000 0.00000000000000 15.999 > 1 5 O 0.25000000000000 0.00000000000000 0.50000000000000 15.999 > 1 6 O 0.75000000000000 0.00000000000000 0.50000000000000 15.999 > 1 7 O 0.25000000000000 0.50000000000000 0.50000000000000 15.999 > 1 8 O 0.75000000000000 0.50000000000000 0.50000000000000 15.999 > 1 9 O 0.25000000000000 0.25000000000000 0.25000000000000 15.999 > 1 10 O 0.75000000000000 0.25000000000000 0.25000000000000 15.999 > 1 11 O 0.25000000000000 0.75000000000000 0.25000000000000 15.999 > 1 12 O 0.75000000000000 0.75000000000000 0.25000000000000 15.999 > 1 13 O 0.25000000000000 0.25000000000000 0.75000000000000 15.999 > 1 14 O 0.75000000000000 0.25000000000000 0.75000000000000 15.999 > 1 15 O 0.25000000000000 0.75000000000000 0.75000000000000 15.999 > 1 16 O 0.75000000000000 0.75000000000000 0.75000000000000 15.999 > 1 17 O 0.00000000000000 0.00000000000000 0.25000000000000 15.999 > 1 18 O 0.50000000000000 0.00000000000000 0.25000000000000 15.999 > 1 19 O 0.00000000000000 0.50000000000000 0.25000000000000 15.999 > 1 20 O 0.50000000000000 0.50000000000000 0.25000000000000 15.999 > 1 21 O 0.00000000000000 0.00000000000000 0.75000000000000 15.999 > 1 22 O 0.50000000000000 0.00000000000000 0.75000000000000 15.999 > 1 23 O 0.00000000000000 0.50000000000000 0.75000000000000 15.999 > 1 24 O 0.50000000000000 0.50000000000000 0.75000000000000 15.999 > 1 25 O 0.00000000000000 0.25000000000000 0.00000000000000 15.999 > 1 26 O 0.50000000000000 0.25000000000000 0.00000000000000 15.999 > 1 27 O 0.00000000000000 0.75000000000000 0.00000000000000 15.999 > 1 28 O 0.50000000000000 0.75000000000000 0.00000000000000 15.999 > 1 29 O 0.00000000000000 0.25000000000000 0.50000000000000 15.999 > 1 30 O 0.50000000000000 0.25000000000000 0.50000000000000 15.999 > 1 31 O 0.00000000000000 0.75000000000000 0.50000000000000 15.999 > 1 32 O 0.50000000000000 0.75000000000000 0.50000000000000 15.999 > 1 33 Yb 0.00000000000000 0.00000000000000 0.00000000000000 173.054 > 33 34 Yb 0.50000000000000 0.00000000000000 0.00000000000000 173.054 > 33 35 Yb 0.00000000000000 0.50000000000000 0.00000000000000 173.054 > 33 36 Yb 0.50000000000000 0.50000000000000 0.00000000000000 173.054 > 33 37 Yb 0.00000000000000 0.00000000000000 0.50000000000000 173.054 > 33 38 Yb 0.50000000000000 0.00000000000000 0.50000000000000 173.054 > 33 39 Yb 0.00000000000000 0.50000000000000 0.50000000000000 173.054 > 33 40 Yb 0.50000000000000 0.50000000000000 0.50000000000000 173.054 > 33 41 Yb 0.00000000000000 0.25000000000000 0.25000000000000 173.054 > 33 42 Yb 0.50000000000000 0.25000000000000 0.25000000000000 173.054 > 33 43 Yb 0.00000000000000 0.75000000000000 0.25000000000000 173.054 > 33 44 Yb 0.50000000000000 0.75000000000000 0.25000000000000 173.054 > 33 45 Yb 0.00000000000000 0.25000000000000 0.75000000000000 173.054 > 33 46 Yb 0.50000000000000 0.25000000000000 0.75000000000000 173.054 > 33 47 Yb 0.00000000000000 0.75000000000000 0.75000000000000 173.054 > 33 48 Yb 0.50000000000000 0.75000000000000 0.75000000000000 173.054 > 33 49 Yb 0.25000000000000 0.00000000000000 0.25000000000000 173.054 > 33 50 Yb 0.75000000000000 0.00000000000000 0.25000000000000 173.054 > 33 51 Yb 0.25000000000000 0.50000000000000 0.25000000000000 173.054 > 33 52 Yb 0.75000000000000 0.50000000000000 0.25000000000000 173.054 > 33 53 Yb 0.25000000000000 0.00000000000000 0.75000000000000 173.054 > 33 54 Yb 0.75000000000000 0.00000000000000 0.75000000000000 173.054 > 33 55 Yb 0.25000000000000 0.50000000000000 0.75000000000000 173.054 > 33 56 Yb 0.75000000000000 0.50000000000000 0.75000000000000 173.054 > 33 57 Yb 0.25000000000000 0.25000000000000 0.00000000000000 173.054 > 33 58 Yb 0.75000000000000 0.25000000000000 0.00000000000000 173.054 > 33 59 Yb 0.25000000000000 0.75000000000000 0.00000000000000 173.054 > 33 60 Yb 0.75000000000000 0.75000000000000 0.00000000000000 173.054 > 33 61 Yb 0.25000000000000 0.25000000000000 0.50000000000000 173.054 > 33 62 Yb 0.75000000000000 0.25000000000000 0.50000000000000 173.054 > 33 63 Yb 0.25000000000000 0.75000000000000 0.50000000000000 173.054 > 33 64 Yb 0.75000000000000 0.75000000000000 0.50000000000000 173.054 > 33 ---------------------------------------------------------------------------- NAC parameters were read from "phono3py_mlp_eval_fc3_disp.yaml.xz". --------------------------- Dielectric constant ---------------------------- 4.0106720 0.0000000 0.0000000 0.0000000 4.0106720 0.0000000 0.0000000 0.0000000 4.0106720 -------------------------- Born effective charges -------------------------- 1 O -2.5294492 0.0000000 0.0000000 0.0000000 -2.5294492 0.0000000 0.0000000 0.0000000 -2.5294492 2 Yb 2.5294492 0.0000000 0.0000000 0.0000000 2.5294492 0.0000000 0.0000000 0.0000000 2.5294492 ---------------------------------------------------------------------------- Sets of supercell forces were read from "FORCES_FC3.xz". Displacement dataset for fc3 was read from "phono3py_mlp_eval_fc3_disp.yaml.xz". ----------------------------- Force constants ------------------------------ Computing fc3[ 1, x, x ] using numpy.linalg.pinv. Displacements (in Angstrom): [ 0.0100 0.0000 0.0000] [-0.0100 0.0000 0.0000] Computing fc3[ 33, x, x ] using numpy.linalg.pinv. Displacements (in Angstrom): [ 0.0100 0.0000 0.0000] [-0.0100 0.0000 0.0000] Expanding fc3. Symmetrizing fc3 by traditional approach (N=3). Symmetrizing fc2 by traditional approach (N=3). Max drift of fc3: -0.00000007 (zxx) -0.00000007 (zxx) -0.00000007 (zxx) 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 18:45:07]------------------------- _ ___ _ __ __| | / _ \ '_ \ / _` | | __/ | | | (_| | \___|_| |_|\__,_| ---------------------------- ------ calculate LTC ------- ---------------------------- _ _____ _ __ | |__ ___ _ __ ___|___ / _ __ _ _ | '_ \| '_ \ / _ \| '_ \ / _ \ |_ \| '_ \| | | | | |_) | | | | (_) | | | | (_) |__) | |_) | |_| | | .__/|_| |_|\___/|_| |_|\___/____/| .__/ \__, | |_| |_| |___/ 3.23.0 -------------------------[time 2026-01-07 18:45:08]------------------------- Compiled with OpenMP support (max 128 threads). Running in phono3py.load mode. Python version 3.14.2 Spglib version 2.6.1 ----------------------------- General settings ----------------------------- Run mode: conductivity-RTA HDF5 data compression filter: gzip Crystal structure was read from "phono3py.yaml". Supercell (dim): [2 2 2] Primitive matrix: [0. 0.5 0.5] [0.5 0. 0.5] [0.5 0.5 0. ] Spacegroup: Fm-3m (225) ------------------------------ primitive cell ------------------------------ Lattice vectors: a 0.000000000000000 2.327455615000000 2.327455615000000 b 2.327455615000000 0.000000000000000 2.327455615000000 c 2.327455615000000 2.327455615000000 0.000000000000000 Atomic positions (fractional): 1 O 0.50000000000000 0.50000000000000 0.50000000000000 15.999 2 Yb 0.00000000000000 0.00000000000000 0.00000000000000 173.054 -------------------------------- supercell --------------------------------- Lattice vectors: a 9.309822459999999 0.000000000000000 0.000000000000000 b 0.000000000000000 9.309822459999999 0.000000000000000 c 0.000000000000000 0.000000000000000 9.309822459999999 Atomic positions (fractional): 1 O 0.25000000000000 0.00000000000000 0.00000000000000 15.999 > 1 2 O 0.75000000000000 0.00000000000000 0.00000000000000 15.999 > 1 3 O 0.25000000000000 0.50000000000000 0.00000000000000 15.999 > 1 4 O 0.75000000000000 0.50000000000000 0.00000000000000 15.999 > 1 5 O 0.25000000000000 0.00000000000000 0.50000000000000 15.999 > 1 6 O 0.75000000000000 0.00000000000000 0.50000000000000 15.999 > 1 7 O 0.25000000000000 0.50000000000000 0.50000000000000 15.999 > 1 8 O 0.75000000000000 0.50000000000000 0.50000000000000 15.999 > 1 9 O 0.25000000000000 0.25000000000000 0.25000000000000 15.999 > 1 10 O 0.75000000000000 0.25000000000000 0.25000000000000 15.999 > 1 11 O 0.25000000000000 0.75000000000000 0.25000000000000 15.999 > 1 12 O 0.75000000000000 0.75000000000000 0.25000000000000 15.999 > 1 13 O 0.25000000000000 0.25000000000000 0.75000000000000 15.999 > 1 14 O 0.75000000000000 0.25000000000000 0.75000000000000 15.999 > 1 15 O 0.25000000000000 0.75000000000000 0.75000000000000 15.999 > 1 16 O 0.75000000000000 0.75000000000000 0.75000000000000 15.999 > 1 17 O 0.00000000000000 0.00000000000000 0.25000000000000 15.999 > 1 18 O 0.50000000000000 0.00000000000000 0.25000000000000 15.999 > 1 19 O 0.00000000000000 0.50000000000000 0.25000000000000 15.999 > 1 20 O 0.50000000000000 0.50000000000000 0.25000000000000 15.999 > 1 21 O 0.00000000000000 0.00000000000000 0.75000000000000 15.999 > 1 22 O 0.50000000000000 0.00000000000000 0.75000000000000 15.999 > 1 23 O 0.00000000000000 0.50000000000000 0.75000000000000 15.999 > 1 24 O 0.50000000000000 0.50000000000000 0.75000000000000 15.999 > 1 25 O 0.00000000000000 0.25000000000000 0.00000000000000 15.999 > 1 26 O 0.50000000000000 0.25000000000000 0.00000000000000 15.999 > 1 27 O 0.00000000000000 0.75000000000000 0.00000000000000 15.999 > 1 28 O 0.50000000000000 0.75000000000000 0.00000000000000 15.999 > 1 29 O 0.00000000000000 0.25000000000000 0.50000000000000 15.999 > 1 30 O 0.50000000000000 0.25000000000000 0.50000000000000 15.999 > 1 31 O 0.00000000000000 0.75000000000000 0.50000000000000 15.999 > 1 32 O 0.50000000000000 0.75000000000000 0.50000000000000 15.999 > 1 33 Yb 0.00000000000000 0.00000000000000 0.00000000000000 173.054 > 33 34 Yb 0.50000000000000 0.00000000000000 0.00000000000000 173.054 > 33 35 Yb 0.00000000000000 0.50000000000000 0.00000000000000 173.054 > 33 36 Yb 0.50000000000000 0.50000000000000 0.00000000000000 173.054 > 33 37 Yb 0.00000000000000 0.00000000000000 0.50000000000000 173.054 > 33 38 Yb 0.50000000000000 0.00000000000000 0.50000000000000 173.054 > 33 39 Yb 0.00000000000000 0.50000000000000 0.50000000000000 173.054 > 33 40 Yb 0.50000000000000 0.50000000000000 0.50000000000000 173.054 > 33 41 Yb 0.00000000000000 0.25000000000000 0.25000000000000 173.054 > 33 42 Yb 0.50000000000000 0.25000000000000 0.25000000000000 173.054 > 33 43 Yb 0.00000000000000 0.75000000000000 0.25000000000000 173.054 > 33 44 Yb 0.50000000000000 0.75000000000000 0.25000000000000 173.054 > 33 45 Yb 0.00000000000000 0.25000000000000 0.75000000000000 173.054 > 33 46 Yb 0.50000000000000 0.25000000000000 0.75000000000000 173.054 > 33 47 Yb 0.00000000000000 0.75000000000000 0.75000000000000 173.054 > 33 48 Yb 0.50000000000000 0.75000000000000 0.75000000000000 173.054 > 33 49 Yb 0.25000000000000 0.00000000000000 0.25000000000000 173.054 > 33 50 Yb 0.75000000000000 0.00000000000000 0.25000000000000 173.054 > 33 51 Yb 0.25000000000000 0.50000000000000 0.25000000000000 173.054 > 33 52 Yb 0.75000000000000 0.50000000000000 0.25000000000000 173.054 > 33 53 Yb 0.25000000000000 0.00000000000000 0.75000000000000 173.054 > 33 54 Yb 0.75000000000000 0.00000000000000 0.75000000000000 173.054 > 33 55 Yb 0.25000000000000 0.50000000000000 0.75000000000000 173.054 > 33 56 Yb 0.75000000000000 0.50000000000000 0.75000000000000 173.054 > 33 57 Yb 0.25000000000000 0.25000000000000 0.00000000000000 173.054 > 33 58 Yb 0.75000000000000 0.25000000000000 0.00000000000000 173.054 > 33 59 Yb 0.25000000000000 0.75000000000000 0.00000000000000 173.054 > 33 60 Yb 0.75000000000000 0.75000000000000 0.00000000000000 173.054 > 33 61 Yb 0.25000000000000 0.25000000000000 0.50000000000000 173.054 > 33 62 Yb 0.75000000000000 0.25000000000000 0.50000000000000 173.054 > 33 63 Yb 0.25000000000000 0.75000000000000 0.50000000000000 173.054 > 33 64 Yb 0.75000000000000 0.75000000000000 0.50000000000000 173.054 > 33 ---------------------------------------------------------------------------- NAC parameters were read from "phono3py.yaml". --------------------------- Dielectric constant ---------------------------- 4.0106720 0.0000000 0.0000000 0.0000000 4.0106720 0.0000000 0.0000000 0.0000000 4.0106720 -------------------------- Born effective charges -------------------------- 1 O -2.5294492 0.0000000 0.0000000 0.0000000 -2.5294492 0.0000000 0.0000000 0.0000000 -2.5294492 2 Yb 2.5294492 0.0000000 0.0000000 0.0000000 2.5294492 0.0000000 0.0000000 0.0000000 2.5294492 ---------------------------------------------------------------------------- fc3 was read from "fc3.hdf5". fc2 was read from "fc2.hdf5". ----------------------------- Force constants ------------------------------ Max drift of fc3: -0.00000007 (zxx) -0.00000007 (zxx) -0.00000007 (zxx) Max drift of fc2: 0.00000000 (xx) 0.00000000 (xx) --------------------------- Calculation settings --------------------------- Non-analytical term correction (NAC): True NAC unit conversion factor: 14.39965 BZ integration: Tetrahedron-method Temperature: 0.0 10.0 20.0 30.0 40.0 ... 1000.0 Cutoff frequency: 0.01 Frequency conversion factor to THz: 15.63330 Length for sampling mesh generation: 50.00 Generating grid system ... [ 19 19 19 ] fc3-r2q-transformation over three atoms: True --------------------------- Phonon calculations ---------------------------- Use NAC by Gonze et al. (no real space sum in current implementation) PRB 50, 13035(R) (1994), PRB 55, 10355 (1997) G-cutoff distance: 1.42, Number of G-points: 307, Lambda: 0.30 Running harmonic phonon calculations... -------------------- Lattice thermal conductivity (RTA) -------------------- ======================= Grid point 0 (1/220) ======================= q-point: ( 0.00 0.00 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 8.55e-05 Number of triplets: 220 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 7.649 ( 0.000 0.000 0.000) 0.000 7.649 ( 0.000 0.000 0.000) 0.000 7.649 ( 0.000 0.000 0.000) 0.000 ======================= Grid point 1 (2/220) ======================= q-point: ( 0.05 0.00 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 8.55e-05 Number of triplets: 670 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.566 ( -16.338 16.338 16.338) 28.298 0.566 ( -16.338 16.338 16.338) 28.298 0.908 ( -26.554 26.554 26.554) 45.993 7.717 ( -4.035 4.035 4.035) 6.989 7.717 ( -4.035 4.035 4.035) 6.989 15.767 ( 1.728 -1.728 -1.728) 2.994 ======================= Grid point 2 (3/220) ======================= q-point: ( 0.11 0.00 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 8.55e-05 Number of triplets: 670 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.097 ( -14.804 14.804 14.804) 25.641 1.097 ( -14.804 14.804 14.804) 25.641 1.794 ( -25.604 25.604 25.604) 44.348 7.926 ( -8.372 8.372 8.372) 14.500 7.926 ( -8.372 8.372 8.372) 14.500 15.687 ( 2.855 -2.855 -2.855) 4.946 ======================= Grid point 3 (4/220) ======================= q-point: ( 0.16 0.00 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 8.55e-05 Number of triplets: 670 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.563 ( -12.586 12.586 12.586) 21.800 1.563 ( -12.586 12.586 12.586) 21.800 2.637 ( -23.986 23.986 23.986) 41.545 8.284 ( -12.676 12.676 12.676) 21.955 8.284 ( -12.676 12.676 12.676) 21.955 15.584 ( 3.060 -3.060 -3.060) 5.299 ======================= Grid point 4 (5/220) ======================= q-point: ( 0.21 0.00 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 8.55e-05 Number of triplets: 670 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.949 ( -10.185 10.185 10.185) 17.642 1.949 ( -10.185 10.185 10.185) 17.642 3.414 ( -21.690 21.690 21.690) 37.567 8.775 ( -15.969 15.969 15.969) 27.659 8.775 ( -15.969 15.969 15.969) 27.659 15.489 ( 2.432 -2.432 -2.432) 4.212 ======================= Grid point 5 (6/220) ======================= q-point: ( 0.26 0.00 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 8.55e-05 Number of triplets: 670 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.256 ( -8.003 8.003 8.003) 13.861 2.256 ( -8.003 8.003 8.003) 13.861 4.101 ( -18.753 18.753 18.753) 32.482 9.345 ( -17.276 17.276 17.276) 29.922 9.345 ( -17.276 17.276 17.276) 29.922 15.423 ( 1.387 -1.387 -1.387) 2.402 ======================= Grid point 6 (7/220) ======================= q-point: ( 0.32 0.00 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 8.55e-05 Number of triplets: 670 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.495 ( -6.125 6.125 6.125) 10.609 2.495 ( -6.125 6.125 6.125) 10.609 4.680 ( -15.257 15.257 15.257) 26.426 9.920 ( -16.220 16.220 16.220) 28.093 9.920 ( -16.220 16.220 16.220) 28.093 15.394 ( 0.415 -0.415 -0.415) 0.719 ======================= Grid point 7 (8/220) ======================= q-point: ( 0.37 0.00 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 8.55e-05 Number of triplets: 670 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.674 ( -4.413 4.413 4.413) 7.643 2.674 ( -4.413 4.413 4.413) 7.643 5.131 ( -11.292 11.292 11.292) 19.558 10.422 ( -13.062 13.062 13.062) 22.625 10.422 ( -13.062 13.062 13.062) 22.625 15.391 ( -0.168 0.168 0.168) 0.291 ======================= Grid point 8 (9/220) ======================= q-point: ( 0.42 0.00 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 8.55e-05 Number of triplets: 670 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.795 ( -2.699 2.699 2.699) 4.676 2.795 ( -2.699 2.699 2.699) 4.676 5.441 ( -6.950 6.950 6.950) 12.037 10.789 ( -8.402 8.402 8.402) 14.553 10.789 ( -8.402 8.402 8.402) 14.553 15.400 ( -0.308 0.308 0.308) 0.534 ======================= Grid point 9 (10/220) ======================= q-point: ( 0.47 0.00 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 8.55e-05 Number of triplets: 670 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.856 ( -0.913 0.913 0.913) 1.581 2.856 ( -0.913 0.913 0.913) 1.581 5.600 ( -2.348 2.348 2.348) 4.067 10.982 ( -2.890 2.890 2.890) 5.006 10.982 ( -2.890 2.890 2.890) 5.006 15.408 ( -0.138 0.138 0.138) 0.239 ======================= Grid point 20 (11/220) ======================= q-point: ( 0.05 0.05 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 8.55e-05 Number of triplets: 550 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.542 ( -0.000 0.000 23.483) 23.483 0.542 ( -0.000 0.000 23.483) 23.483 1.159 ( -0.000 0.000 49.844) 49.844 7.730 ( -0.000 0.000 7.006) 7.006 7.730 ( -0.000 0.000 7.006) 7.006 15.759 ( 0.000 -0.000 -3.463) 3.463 ======================= Grid point 21 (12/220) ======================= q-point: ( 0.11 0.05 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 8.55e-05 Number of triplets: 1810 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.936 ( -10.706 10.706 18.923) 24.235 0.991 ( -13.677 13.677 18.621) 26.849 1.808 ( -9.163 9.163 43.817) 45.693 7.876 ( -4.485 4.485 9.998) 11.840 7.885 ( -5.077 5.077 10.244) 12.510 15.691 ( 1.448 -1.448 -5.270) 5.654 ======================= Grid point 22 (13/220) ======================= q-point: ( 0.16 0.05 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 8.55e-05 Number of triplets: 1810 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.392 ( -12.156 12.156 14.747) 22.649 1.490 ( -12.330 12.330 16.293) 23.864 2.530 ( -14.492 14.492 35.561) 41.044 8.162 ( -9.373 9.373 12.690) 18.350 8.193 ( -10.070 10.070 13.812) 19.839 15.585 ( 1.743 -1.743 -6.514) 6.965 ======================= Grid point 23 (14/220) ======================= q-point: ( 0.21 0.05 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 8.55e-05 Number of triplets: 1810 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.804 ( -10.892 10.892 11.742) 19.369 1.907 ( -9.081 9.081 14.680) 19.505 3.249 ( -16.938 16.938 28.103) 36.927 8.582 ( -13.943 13.943 14.608) 24.540 8.645 ( -14.269 14.269 16.927) 26.339 15.475 ( 0.999 -0.999 -7.132) 7.271 ======================= Grid point 24 (15/220) ======================= q-point: ( 0.26 0.05 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 8.55e-05 Number of triplets: 1810 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.147 ( -8.821 8.821 9.465) 15.659 2.236 ( -6.302 6.302 12.925) 15.701 3.918 ( -17.084 17.084 21.729) 32.494 9.106 ( -17.019 17.019 15.151) 28.440 9.200 ( -16.525 16.525 18.535) 29.828 15.386 ( -0.453 0.453 -7.462) 7.489 ======================= Grid point 25 (16/220) ======================= q-point: ( 0.32 0.05 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 8.55e-05 Number of triplets: 1810 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.418 ( -6.707 6.707 7.646) 12.183 2.490 ( -4.196 4.196 11.209) 12.682 4.503 ( -15.585 15.585 16.040) 27.259 9.670 ( -17.728 17.728 14.057) 28.744 9.784 ( -16.233 16.233 17.990) 29.166 15.328 ( -2.135 2.135 -7.946) 8.500 ======================= Grid point 26 (17/220) ======================= q-point: ( 0.37 0.05 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 8.55e-05 Number of triplets: 1810 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.625 ( -4.748 4.748 6.022) 9.019 2.682 ( -2.470 2.470 9.587) 10.204 4.979 ( -12.932 12.932 10.712) 21.194 10.201 ( -15.901 15.901 11.532) 25.272 10.315 ( -13.553 13.553 15.231) 24.482 15.300 ( -3.633 3.633 -8.778) 10.171 ======================= Grid point 27 (18/220) ======================= q-point: ( 0.42 0.05 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 8.55e-05 Number of triplets: 1810 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.770 ( -2.884 2.884 4.383) 5.987 2.819 ( -0.822 0.822 7.965) 8.049 5.325 ( -9.447 9.447 5.584) 14.480 10.630 ( -11.924 11.924 8.043) 18.683 10.721 ( -9.156 9.156 10.525) 16.687 15.290 ( -4.705 4.705 -9.726) 11.784 ======================= Grid point 28 (19/220) ======================= q-point: ( 0.47 0.05 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 8.55e-05 Number of triplets: 1810 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.854 ( -1.030 1.030 2.652) 3.026 2.898 ( 0.909 -0.909 6.253) 6.384 5.528 ( -5.361 5.361 0.631) 7.607 10.909 ( -6.427 6.427 4.064) 9.956 10.955 ( -3.897 3.897 4.264) 6.968 15.290 ( -5.236 5.236 -10.264) 12.656 ======================= Grid point 29 (20/220) ======================= q-point: (-0.47 0.05 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 8.55e-05 Number of triplets: 1810 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.876 ( 0.827 -0.827 0.888) 1.468 2.918 ( 2.730 -2.730 4.426) 5.873 5.580 ( -0.885 0.885 -4.049) 4.238 10.990 ( 1.433 -1.433 -2.976) 3.601 11.006 ( -0.076 0.076 -0.053) 0.121 15.294 ( -5.184 5.184 -9.952) 12.361 ======================= Grid point 30 (21/220) ======================= q-point: (-0.42 0.05 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 8.55e-05 Number of triplets: 1810 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.837 ( 2.643 -2.643 -0.764) 3.815 2.875 ( 4.552 -4.552 2.485) 6.901 5.477 ( 3.768 -3.768 -8.265) 9.834 10.826 ( 6.270 -6.270 -10.278) 13.574 10.910 ( 6.468 -6.468 -4.039) 9.999 15.299 ( -4.646 4.646 -8.733) 10.929 ======================= Grid point 31 (22/220) ======================= q-point: (-0.37 0.05 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 8.55e-05 Number of triplets: 1810 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.741 ( 4.394 -4.394 -2.162) 6.579 2.768 ( 6.283 -6.283 0.375) 8.893 5.225 ( 8.424 -8.424 -11.778) 16.753 10.484 ( 10.276 -10.276 -16.440) 21.942 10.628 ( 12.497 -12.497 -7.577) 19.230 15.307 ( -3.928 3.928 -6.858) 8.826 ======================= Grid point 32 (23/220) ======================= q-point: (-0.32 0.05 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 8.55e-05 Number of triplets: 1810 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.591 ( 6.156 -6.156 -3.231) 9.286 2.599 ( 7.898 -7.898 -2.060) 11.358 4.834 ( 12.976 -12.976 -14.335) 23.287 10.007 ( 13.177 -13.177 -20.275) 27.538 10.187 ( 17.224 -17.224 -10.207) 26.411 15.325 ( -3.435 3.435 -4.636) 6.715 ======================= Grid point 33 (24/220) ======================= q-point: (-0.26 0.05 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 8.55e-05 Number of triplets: 1810 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.363 ( 9.474 -9.474 -5.026) 14.310 2.389 ( 8.130 -8.130 -3.984) 12.169 4.320 ( 17.378 -17.378 -15.646) 29.135 9.453 ( 14.660 -14.660 -20.926) 29.457 9.639 ( 19.867 -19.867 -11.371) 30.310 15.362 ( -3.418 3.418 -2.348) 5.375 ======================= Grid point 34 (25/220) ======================= q-point: (-0.21 0.05 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 8.55e-05 Number of triplets: 1810 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.054 ( 11.133 -11.133 -8.497) 17.891 2.131 ( 10.577 -10.577 -4.455) 15.608 3.702 ( 21.607 -21.607 -15.367) 34.203 8.896 ( 14.493 -14.493 -18.187) 27.402 9.058 ( 19.900 -19.900 -10.636) 30.085 15.428 ( -3.795 3.795 -0.337) 5.378 ======================= Grid point 35 (26/220) ======================= q-point: (-0.16 0.05 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 8.55e-05 Number of triplets: 1810 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.667 ( 12.958 -12.958 -11.629) 21.703 1.807 ( 13.615 -13.615 -4.518) 19.778 3.004 ( 25.624 -25.624 -13.128) 38.542 8.408 ( 12.786 -12.786 -12.780) 22.143 8.525 ( 17.399 -17.399 -8.016) 25.879 15.523 ( -4.166 4.166 0.957) 5.969 ======================= Grid point 36 (27/220) ======================= q-point: (-0.11 0.05 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 8.55e-05 Number of triplets: 1810 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.214 ( 15.000 -15.000 -11.593) 24.174 1.414 ( 16.988 -16.988 -3.587) 24.291 2.257 ( 29.308 -29.308 -8.490) 42.309 8.040 ( 10.090 -10.090 -6.214) 15.563 8.107 ( 13.212 -13.212 -4.147) 19.139 15.630 ( -4.049 4.049 1.121) 5.835 ======================= Grid point 37 (28/220) ======================= q-point: (-0.05 0.05 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 8.55e-05 Number of triplets: 1000 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.769 ( 16.770 -16.770 0.000) 23.717 0.970 ( 19.925 -19.925 0.000) 28.178 1.507 ( 32.123 -32.123 0.000) 45.429 7.812 ( 7.030 -7.030 0.000) 9.942 7.838 ( 8.553 -8.553 0.000) 12.096 15.721 ( -3.180 3.180 0.000) 4.498 ======================= Grid point 40 (29/220) ======================= q-point: ( 0.11 0.11 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 8.55e-05 Number of triplets: 550 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.053 ( -0.000 0.000 21.592) 21.592 1.053 ( -0.000 0.000 21.592) 21.592 2.226 ( -0.000 0.000 43.923) 43.923 7.948 ( -0.000 0.000 11.759) 11.759 7.948 ( -0.000 0.000 11.759) 11.759 15.629 ( 0.000 -0.000 -8.366) 8.366 ======================= Grid point 41 (30/220) ======================= q-point: ( 0.16 0.11 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 8.55e-05 Number of triplets: 1810 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.368 ( -6.505 6.505 18.784) 20.915 1.415 ( -9.906 9.906 18.526) 23.227 2.751 ( -4.712 4.712 38.595) 39.166 8.145 ( -4.997 4.997 13.165) 14.942 8.159 ( -6.101 6.101 13.369) 15.911 15.511 ( 0.484 -0.484 -11.063) 11.084 ======================= Grid point 42 (31/220) ======================= q-point: ( 0.21 0.11 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 8.55e-05 Number of triplets: 1810 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.735 ( -8.425 8.425 15.243) 19.347 1.853 ( -10.707 10.707 15.827) 21.904 3.300 ( -8.669 8.669 31.413) 33.720 8.472 ( -10.174 10.174 14.150) 20.181 8.525 ( -11.949 11.949 15.006) 22.600 15.369 ( -0.238 0.238 -13.198) 13.202 ======================= Grid point 43 (32/220) ======================= q-point: ( 0.26 0.11 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 8.55e-05 Number of triplets: 1810 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.078 ( -7.955 7.955 12.258) 16.638 2.236 ( -7.880 7.880 14.459) 18.255 3.845 ( -11.758 11.758 23.785) 29.021 8.916 ( -14.520 14.520 14.319) 25.034 9.024 ( -16.148 16.148 16.057) 27.916 15.231 ( -1.876 1.876 -15.029) 15.261 ======================= Grid point 44 (33/220) ======================= q-point: ( 0.32 0.11 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 8.55e-05 Number of triplets: 1810 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.367 ( -6.514 6.514 9.879) 13.508 2.536 ( -4.721 4.721 13.609) 15.158 4.358 ( -13.123 13.123 16.614) 24.909 9.434 ( -16.933 16.933 13.340) 27.412 9.593 ( -17.574 17.574 15.866) 29.486 15.117 ( -3.997 3.997 -16.913) 17.832 ======================= Grid point 45 (34/220) ======================= q-point: ( 0.37 0.11 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 8.55e-05 Number of triplets: 1810 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.596 ( -4.790 4.790 7.892) 10.401 2.762 ( -2.154 2.154 12.774) 13.132 4.803 ( -12.639 12.639 10.150) 20.556 9.960 ( -16.837 16.837 11.229) 26.326 10.148 ( -15.944 15.944 14.084) 26.585 15.030 ( -6.213 6.213 -18.915) 20.856 ======================= Grid point 46 (35/220) ======================= q-point: ( 0.42 0.11 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 8.55e-05 Number of triplets: 1810 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.763 ( -3.005 3.005 6.060) 7.402 2.925 ( -0.024 0.024 11.748) 11.748 5.150 ( -10.674 10.674 4.322) 15.702 10.427 ( -14.299 14.299 8.307) 21.861 10.606 ( -11.736 11.736 10.501) 19.641 14.971 ( -8.268 8.268 -20.503) 23.602 ======================= Grid point 47 (36/220) ======================= q-point: ( 0.47 0.11 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 8.55e-05 Number of triplets: 1810 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.868 ( -1.187 1.187 4.244) 4.564 3.029 ( 1.963 -1.963 10.453) 10.815 5.378 ( -7.629 7.629 -0.941) 10.830 10.778 ( -9.782 9.782 4.969) 14.699 10.897 ( -5.954 5.954 4.921) 9.753 14.942 ( -9.887 9.887 -20.678) 24.962 ======================= Grid point 48 (37/220) ======================= q-point: ( 0.53 0.11 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 8.55e-05 Number of triplets: 1810 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.912 ( 0.644 -0.644 2.448) 2.612 3.071 ( 3.953 -3.953 8.870) 10.485 5.471 ( -3.834 3.834 -5.576) 7.778 10.971 ( -3.889 3.889 1.533) 5.710 10.978 ( 0.114 -0.114 -2.391) 2.396 14.951 ( -10.624 10.624 -18.763) 24.037 ======================= Grid point 49 (38/220) ======================= q-point: (-0.42 0.11 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 8.55e-05 Number of triplets: 1810 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.895 ( 2.430 -2.430 0.787) 3.525 3.049 ( 5.946 -5.946 6.994) 10.937 5.425 ( 0.428 -0.428 -9.374) 9.394 10.842 ( 5.385 -5.385 -10.127) 12.671 10.984 ( 2.741 -2.741 -1.773) 4.263 14.996 ( -10.153 10.153 -15.172) 20.889 ======================= Grid point 50 (39/220) ======================= q-point: (-0.37 0.11 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 8.55e-05 Number of triplets: 1810 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.822 ( 4.110 -4.110 -0.586) 5.841 2.960 ( 7.877 -7.877 4.771) 12.118 5.242 ( 4.933 -4.933 -12.019) 13.897 10.520 ( 9.424 -9.424 -16.373) 21.111 10.808 ( 9.407 -9.407 -4.689) 14.105 15.062 ( -8.731 8.731 -11.017) 16.547 ======================= Grid point 51 (40/220) ======================= q-point: (-0.32 0.11 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 8.55e-05 Number of triplets: 1810 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.698 ( 5.700 -5.700 -1.559) 8.210 2.800 ( 9.701 -9.701 2.100) 13.879 4.935 ( 9.535 -9.535 -13.158) 18.841 10.066 ( 12.252 -12.252 -19.580) 26.146 10.461 ( 15.295 -15.295 -6.818) 22.680 15.139 ( -7.068 7.068 -7.140) 12.284 ======================= Grid point 52 (41/220) ======================= q-point: (-0.26 0.11 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 8.55e-05 Number of triplets: 1810 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.530 ( 7.338 -7.338 -2.086) 10.585 2.568 ( 11.446 -11.446 -0.984) 16.217 4.520 ( 14.161 -14.161 -12.488) 23.601 9.547 ( 13.896 -13.896 -18.987) 27.326 9.980 ( 19.535 -19.535 -7.641) 28.664 15.221 ( -5.812 5.812 -3.895) 9.096 ======================= Grid point 53 (42/220) ======================= q-point: (-0.21 0.11 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 8.55e-05 Number of triplets: 1810 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.261 ( 13.173 -13.173 -3.840) 19.021 2.319 ( 9.270 -9.270 -2.141) 13.283 4.019 ( 18.740 -18.740 -9.923) 28.299 9.032 ( 14.302 -14.302 -14.679) 24.992 9.429 ( 21.385 -21.385 -6.711) 30.979 15.315 ( -5.202 5.202 -1.463) 7.500 ======================= Grid point 54 (43/220) ======================= q-point: (-0.16 0.11 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 8.55e-05 Number of triplets: 1810 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.893 ( 14.842 -14.842 -4.578) 21.483 2.061 ( 11.704 -11.704 -1.596) 16.628 3.456 ( 23.117 -23.117 -5.705) 33.187 8.587 ( 13.557 -13.557 -7.709) 20.665 8.888 ( 20.553 -20.553 -3.970) 29.337 15.423 ( -5.016 5.016 -0.087) 7.094 ======================= Grid point 55 (44/220) ======================= q-point: (-0.11 0.11 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 8.55e-05 Number of triplets: 1000 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.510 ( 15.970 -15.970 0.000) 22.585 1.754 ( 14.535 -14.535 0.000) 20.555 2.854 ( 26.945 -26.945 0.000) 38.107 8.253 ( 12.019 -12.019 0.000) 16.998 8.432 ( 17.476 -17.476 0.000) 24.715 15.535 ( -4.771 4.771 0.000) 6.747 ======================= Grid point 60 (45/220) ======================= q-point: ( 0.16 0.16 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 8.55e-05 Number of triplets: 550 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.514 ( -0.000 0.000 19.111) 19.111 1.514 ( -0.000 0.000 19.111) 19.111 3.127 ( -0.000 0.000 35.487) 35.487 8.236 ( -0.000 0.000 13.080) 13.080 8.236 ( -0.000 0.000 13.080) 13.080 15.364 ( 0.000 -0.000 -15.509) 15.509 ======================= Grid point 61 (46/220) ======================= q-point: ( 0.21 0.16 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 8.55e-05 Number of triplets: 1810 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.773 ( -4.308 4.308 16.929) 17.992 1.818 ( -7.752 7.752 16.908) 20.151 3.530 ( -2.675 2.675 30.065) 30.302 8.445 ( -5.585 5.585 12.791) 15.033 8.463 ( -7.115 7.115 13.012) 16.449 15.172 ( -0.686 0.686 -19.290) 19.314 ======================= Grid point 62 (47/220) ======================= q-point: ( 0.26 0.16 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 8.55e-05 Number of triplets: 1810 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.069 ( -5.949 5.949 14.134) 16.448 2.201 ( -9.481 9.481 14.882) 20.032 3.924 ( -5.360 5.360 23.535) 24.726 8.776 ( -11.018 11.018 12.235) 19.812 8.848 ( -13.586 13.586 13.114) 23.263 14.968 ( -2.372 2.372 -22.550) 22.798 ======================= Grid point 63 (48/220) ======================= q-point: ( 0.32 0.16 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 8.55e-05 Number of triplets: 1810 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.349 ( -5.775 5.775 11.559) 14.154 2.559 ( -7.406 7.406 14.003) 17.487 4.303 ( -8.078 8.078 16.522) 20.087 9.208 ( -15.143 15.143 11.149) 24.144 9.355 ( -17.642 17.642 12.979) 28.123 14.775 ( -4.686 4.686 -25.620) 26.463 ======================= Grid point 64 (49/220) ======================= q-point: ( 0.37 0.16 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 8.55e-05 Number of triplets: 1810 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.586 ( -4.668 4.668 9.339) 11.436 2.847 ( -4.188 4.188 13.789) 15.007 4.656 ( -9.826 9.826 9.622) 16.902 9.693 ( -17.017 17.017 9.408) 25.839 9.910 ( -18.203 18.203 12.148) 28.465 14.604 ( -7.347 7.347 -28.555) 30.387 ======================= Grid point 65 (50/220) ======================= q-point: ( 0.42 0.16 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 8.55e-05 Number of triplets: 1810 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.769 ( -3.153 3.153 7.348) 8.595 3.061 ( -1.126 1.126 13.577) 13.670 4.955 ( -9.976 9.976 3.281) 14.484 10.169 ( -16.305 16.305 7.147) 24.141 10.420 ( -15.107 15.107 10.028) 23.601 14.466 ( -10.290 10.290 -30.654) 33.933 ======================= Grid point 66 (51/220) ======================= q-point: ( 0.47 0.16 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 8.55e-05 Number of triplets: 1810 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.894 ( -1.456 1.456 5.456) 5.831 3.206 ( 1.580 -1.580 12.991) 13.182 5.173 ( -8.590 8.590 -2.279) 12.360 10.573 ( -13.214 13.214 4.632) 19.253 10.789 ( -9.053 9.053 5.647) 13.993 14.386 ( -13.396 13.396 -30.324) 35.756 ======================= Grid point 67 (52/220) ======================= q-point: ( 0.53 0.16 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 8.55e-05 Number of triplets: 1810 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.958 ( 0.315 -0.315 3.631) 3.658 3.283 ( 4.070 -4.070 11.885) 13.205 5.287 ( -6.017 6.017 -6.879) 10.942 10.857 ( -8.227 8.227 2.103) 11.823 10.937 ( -1.809 1.809 -1.487) 2.959 14.396 ( -15.785 15.785 -26.263) 34.469 ======================= Grid point 68 (53/220) ======================= q-point: (-0.42 0.16 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 8.55e-05 Number of triplets: 1810 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.963 ( 2.066 -2.066 1.959) 3.518 3.290 ( 6.436 -6.436 10.188) 13.662 5.288 ( -2.623 2.623 -10.225) 10.877 10.842 ( 4.423 -4.423 -9.511) 11.384 10.984 ( -1.939 1.939 -0.277) 2.756 14.501 ( -16.132 16.132 -19.588) 30.069 ======================= Grid point 69 (54/220) ======================= q-point: (-0.37 0.16 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 8.55e-05 Number of triplets: 1810 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.911 ( 3.700 -3.700 0.583) 5.265 3.221 ( 8.674 -8.674 7.830) 14.552 5.177 ( 1.292 -1.292 -11.903) 12.043 10.546 ( 8.766 -8.766 -15.228) 19.636 10.935 ( 4.967 -4.967 -2.327) 7.400 14.666 ( -14.344 14.344 -12.910) 24.045 ======================= Grid point 70 (55/220) ======================= q-point: (-0.32 0.16 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 8.55e-05 Number of triplets: 1810 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.811 ( 5.174 -5.174 -0.366) 7.327 3.073 ( 10.729 -10.729 4.829) 15.923 4.965 ( 5.534 -5.534 -11.535) 13.940 10.128 ( 11.599 -11.599 -16.855) 23.519 10.710 ( 11.676 -11.676 -3.738) 16.931 14.845 ( -11.556 11.556 -7.616) 18.031 ======================= Grid point 71 (56/220) ======================= q-point: (-0.26 0.16 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 8.55e-05 Number of triplets: 1810 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.671 ( 6.545 -6.545 -0.815) 9.292 2.846 ( 12.550 -12.550 1.617) 17.822 4.672 ( 9.998 -9.998 -9.062) 16.794 9.664 ( 13.349 -13.349 -14.214) 23.631 10.335 ( 17.273 -17.273 -4.054) 24.761 15.012 ( -8.903 8.903 -3.813) 13.156 ======================= Grid point 72 (57/220) ======================= q-point: (-0.21 0.16 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 8.55e-05 Number of triplets: 1810 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.498 ( 7.981 -7.981 -0.721) 11.310 2.548 ( 14.060 -14.060 -0.595) 19.893 4.314 ( 14.589 -14.589 -4.972) 21.222 9.223 ( 14.156 -14.156 -8.068) 21.585 9.858 ( 20.883 -20.883 -2.842) 29.670 15.162 ( -6.978 6.978 -1.302) 9.954 ======================= Grid point 73 (58/220) ======================= q-point: (-0.16 0.16 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 8.55e-05 Number of triplets: 1000 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.211 ( 15.016 -15.016 0.000) 21.235 2.294 ( 9.686 -9.686 0.000) 13.698 3.903 ( 19.109 -19.109 0.000) 27.025 8.855 ( 14.130 -14.130 0.000) 19.983 9.351 ( 21.957 -21.957 0.000) 31.052 15.299 ( -5.806 5.806 0.000) 8.211 ======================= Grid point 80 (59/220) ======================= q-point: ( 0.21 0.21 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 8.55e-05 Number of triplets: 550 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.916 ( -0.000 0.000 16.443) 16.443 1.916 ( -0.000 0.000 16.443) 16.443 3.823 ( -0.000 0.000 26.065) 26.065 8.516 ( -0.000 0.000 11.212) 11.212 8.516 ( -0.000 0.000 11.212) 11.212 14.913 ( 0.000 -0.000 -24.529) 24.529 ======================= Grid point 81 (60/220) ======================= q-point: ( 0.26 0.21 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 8.55e-05 Number of triplets: 1810 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.130 ( -3.049 3.049 14.589) 15.212 2.176 ( -6.741 6.741 14.730) 17.546 4.106 ( -1.430 1.430 20.910) 21.008 8.703 ( -6.145 6.145 9.726) 13.042 8.727 ( -8.148 8.148 10.002) 15.259 14.628 ( -1.668 1.668 -28.856) 28.952 ======================= Grid point 82 (61/220) ======================= q-point: ( 0.32 0.21 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 8.55e-05 Number of triplets: 1810 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.369 ( -4.359 4.359 12.311) 13.768 2.521 ( -9.093 9.093 13.352) 18.537 4.361 ( -3.105 3.105 15.128) 15.752 9.010 ( -11.797 11.797 8.279) 18.625 9.105 ( -15.206 15.206 9.424) 23.479 14.343 ( -3.960 3.960 -32.601) 33.079 ======================= Grid point 83 (62/220) ======================= q-point: ( 0.37 0.21 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 8.55e-05 Number of triplets: 1810 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.595 ( -4.255 4.255 10.099) 11.756 2.865 ( -7.752 7.752 12.987) 16.996 4.590 ( -5.175 5.175 8.927) 11.543 9.411 ( -15.764 15.764 6.722) 23.285 9.605 ( -19.141 19.141 9.209) 28.593 14.074 ( -6.658 6.658 -35.969) 37.181 ======================= Grid point 84 (63/220) ======================= q-point: ( 0.42 0.21 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 8.55e-05 Number of triplets: 1810 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.784 ( -3.282 3.282 8.055) 9.297 3.155 ( -4.590 4.590 13.331) 14.828 4.793 ( -6.884 6.884 2.626) 10.083 9.856 ( -17.267 17.267 5.030) 24.932 10.145 ( -18.697 18.697 8.766) 27.856 13.839 ( -9.977 9.977 -38.451) 40.957 ======================= Grid point 85 (64/220) ======================= q-point: ( 0.47 0.21 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 8.55e-05 Number of triplets: 1810 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.923 ( -1.851 1.851 6.130) 6.665 3.371 ( -0.958 0.958 13.702) 13.769 4.954 ( -7.509 7.509 -3.227) 11.099 10.285 ( -16.129 16.129 3.316) 23.050 10.606 ( -13.435 13.435 6.574) 20.106 13.676 ( -14.497 14.497 -38.138) 43.299 ======================= Grid point 86 (65/220) ======================= q-point: ( 0.53 0.21 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 8.55e-05 Number of triplets: 1810 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 3.005 ( -0.206 0.206 4.300) 4.309 3.507 ( 2.561 -2.561 13.471) 13.949 5.054 ( -6.825 6.825 -7.980) 12.523 10.643 ( -12.620 12.620 1.707) 17.929 10.859 ( -4.743 4.743 0.478) 6.724 13.659 ( -19.628 19.628 -32.269) 42.566 ======================= Grid point 87 (66/220) ======================= q-point: (-0.42 0.21 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 8.55e-05 Number of triplets: 1810 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 3.030 ( 1.487 -1.487 2.631) 3.369 3.558 ( 5.793 -5.793 12.173) 14.673 5.081 ( -4.970 4.970 -10.930) 12.995 10.829 ( 3.182 -3.182 -7.712) 8.929 10.881 ( -7.240 7.240 0.275) 10.243 13.830 ( -22.124 22.124 -22.132) 38.325 ======================= Grid point 88 (67/220) ======================= q-point: (-0.37 0.21 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 8.55e-05 Number of triplets: 1810 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.999 ( 3.091 -3.091 1.257) 4.549 3.518 ( 8.643 -8.643 9.546) 15.509 5.034 ( -2.178 2.178 -11.418) 11.826 10.578 ( 8.058 -8.058 -12.521) 16.931 10.968 ( -0.635 0.635 -0.893) 1.266 14.124 ( -20.608 20.608 -12.936) 31.886 ======================= Grid point 89 (68/220) ======================= q-point: (-0.32 0.21 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 8.55e-05 Number of triplets: 1810 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.921 ( 4.511 -4.511 0.308) 6.387 3.382 ( 10.993 -10.993 5.825) 16.601 4.925 ( 1.364 -1.364 -9.223) 9.423 10.217 ( 10.894 -10.894 -12.083) 19.580 10.888 ( 6.398 -6.398 -1.586) 9.186 14.442 ( -16.940 16.940 -6.586) 24.846 ======================= Grid point 90 (69/220) ======================= q-point: (-0.26 0.21 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 8.55e-05 Number of triplets: 1810 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.806 ( 5.732 -5.732 -0.125) 8.107 3.157 ( 12.743 -12.743 2.109) 18.144 4.767 ( 5.496 -5.496 -5.008) 9.247 9.836 ( 12.670 -12.670 -7.369) 19.375 10.650 ( 12.922 -12.922 -1.424) 18.330 14.730 ( -12.921 12.921 -2.510) 18.444 ======================= Grid point 91 (70/220) ======================= q-point: (-0.21 0.21 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 8.55e-05 Number of triplets: 1000 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.662 ( 6.838 -6.838 0.000) 9.670 2.865 ( 13.822 -13.822 0.000) 19.547 4.564 ( 10.008 -10.008 0.000) 14.153 9.493 ( 13.708 -13.708 0.000) 19.387 10.287 ( 17.990 -17.990 0.000) 25.442 14.969 ( -9.499 9.499 0.000) 13.433 ======================= Grid point 100 (71/220) ======================= q-point: ( 0.26 0.26 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 8.55e-05 Number of triplets: 550 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.257 ( -0.000 0.000 13.709) 13.709 2.257 ( -0.000 0.000 13.709) 13.709 4.308 ( -0.000 0.000 16.985) 16.985 8.728 ( -0.000 0.000 7.409) 7.409 8.728 ( -0.000 0.000 7.409) 7.409 14.253 ( 0.000 -0.000 -33.658) 33.658 ======================= Grid point 101 (72/220) ======================= q-point: ( 0.32 0.26 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 8.55e-05 Number of triplets: 1810 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.431 ( -2.303 2.303 12.021) 12.454 2.482 ( -6.450 6.450 12.271) 15.290 4.481 ( -0.525 0.525 12.488) 12.510 8.876 ( -6.616 6.616 5.507) 10.857 8.907 ( -9.244 9.244 5.889) 14.339 13.875 ( -2.168 2.168 -37.269) 37.394 ======================= Grid point 102 (73/220) ======================= q-point: ( 0.37 0.26 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 8.55e-05 Number of triplets: 1810 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.623 ( -3.361 3.361 10.052) 11.119 2.801 ( -9.439 9.439 11.340) 17.515 4.615 ( -1.304 1.304 7.635) 7.855 9.148 ( -12.452 12.452 3.962) 18.050 9.273 ( -17.019 17.019 5.603) 24.712 13.513 ( -4.531 4.531 -40.108) 40.616 ======================= Grid point 103 (74/220) ======================= q-point: ( 0.42 0.26 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 8.55e-05 Number of triplets: 1810 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.802 ( -3.239 3.239 8.083) 9.290 3.142 ( -8.878 8.878 11.389) 16.951 4.715 ( -2.538 2.538 2.373) 4.303 9.515 ( -16.339 16.339 2.674) 23.261 9.778 ( -20.932 20.932 6.377) 30.282 13.179 ( -7.336 7.336 -42.203) 43.460 ======================= Grid point 104 (75/220) ======================= q-point: ( 0.47 0.26 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 8.55e-05 Number of triplets: 1810 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.946 ( -2.299 2.299 6.187) 6.989 3.446 ( -5.920 5.920 12.327) 14.901 4.783 ( -3.908 3.908 -3.234) 6.403 9.928 ( -17.618 17.618 1.617) 24.968 10.320 ( -18.936 18.936 7.191) 27.728 12.910 ( -11.910 11.910 -42.403) 45.626 ======================= Grid point 105 (76/220) ======================= q-point: ( 0.53 0.26 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 8.55e-05 Number of triplets: 1810 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 3.043 ( -0.905 0.905 4.383) 4.566 3.679 ( -1.545 1.545 13.500) 13.676 4.819 ( -5.115 5.115 -8.516) 11.174 10.329 ( -16.195 16.195 0.790) 22.917 10.727 ( -9.614 9.614 4.333) 14.269 12.809 ( -20.058 20.058 -36.682) 46.371 ======================= Grid point 106 (77/220) ======================= q-point: ( 0.58 0.26 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 8.55e-05 Number of triplets: 1810 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 3.085 ( 0.672 -0.672 2.738) 2.898 3.812 ( 3.442 -3.442 13.395) 14.252 4.826 ( -5.832 5.832 -11.736) 14.344 10.661 ( -12.377 12.377 0.162) 17.504 10.815 ( 1.477 -1.477 -3.885) 4.411 13.013 ( -27.121 27.121 -23.165) 44.808 ======================= Grid point 107 (78/220) ======================= q-point: (-0.37 0.26 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 8.55e-05 Number of triplets: 1810 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 3.075 ( 2.230 -2.230 1.376) 3.441 3.818 ( 7.857 -7.857 10.186) 15.074 4.824 ( -5.272 5.272 -10.690) 13.033 10.633 ( 7.245 -7.245 -8.159) 13.097 10.879 ( -6.720 6.720 -0.285) 9.508 13.446 ( -26.994 26.994 -11.314) 39.817 ======================= Grid point 108 (79/220) ======================= q-point: (-0.32 0.26 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 8.55e-05 Number of triplets: 1810 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 3.018 ( 3.626 -3.626 0.432) 5.146 3.690 ( 10.686 -10.686 4.666) 15.816 4.823 ( -2.787 2.787 -5.797) 7.010 10.350 ( 9.943 -9.943 -5.966) 15.276 10.951 ( 0.014 -0.014 -0.440) 0.440 13.930 ( -22.895 22.895 -4.201) 32.650 ======================= Grid point 109 (80/220) ======================= q-point: (-0.26 0.26 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 8.55e-05 Number of triplets: 1000 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.925 ( 4.789 -4.789 0.000) 6.772 3.454 ( 12.147 -12.147 0.000) 17.178 4.811 ( 1.076 -1.076 0.000) 1.521 10.070 ( 11.588 -11.588 0.000) 16.387 10.869 ( 6.892 -6.892 0.000) 9.747 14.369 ( -17.772 17.772 0.000) 25.133 ======================= Grid point 120 (81/220) ======================= q-point: ( 0.32 0.32 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 8.55e-05 Number of triplets: 550 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.536 ( -0.000 0.000 10.882) 10.882 2.536 ( -0.000 0.000 10.882) 10.882 4.601 ( -0.000 0.000 9.180) 9.180 8.848 ( -0.000 0.000 3.288) 3.288 8.848 ( -0.000 0.000 3.288) 3.288 13.413 ( 0.000 -0.000 -39.868) 39.868 ======================= Grid point 121 (82/220) ======================= q-point: ( 0.37 0.32 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 8.55e-05 Number of triplets: 1810 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.672 ( -1.869 1.869 9.256) 9.626 2.729 ( -6.615 6.615 9.566) 13.380 4.683 ( 0.211 -0.211 5.634) 5.642 8.956 ( -6.976 6.976 1.721) 10.015 8.997 ( -10.489 10.489 2.261) 15.005 12.978 ( -1.997 1.997 -41.011) 41.108 ======================= Grid point 122 (83/220) ======================= q-point: ( 0.42 0.32 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 8.55e-05 Number of triplets: 1810 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.821 ( -2.759 2.759 7.454) 8.413 3.031 ( -10.333 10.333 8.850) 17.083 4.719 ( 0.309 -0.309 1.943) 1.991 9.197 ( -12.957 12.957 0.715) 18.338 9.368 ( -19.273 19.273 3.091) 27.431 12.578 ( -3.782 3.782 -41.215) 41.560 ======================= Grid point 123 (84/220) ======================= q-point: ( 0.47 0.32 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 8.55e-05 Number of triplets: 1810 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.958 ( -2.598 2.598 5.640) 6.731 3.375 ( -10.742 10.742 9.087) 17.702 4.713 ( 0.171 -0.171 -2.086) 2.100 9.543 ( -16.816 16.816 0.149) 23.781 9.911 ( -23.433 23.433 5.820) 33.647 12.225 ( -6.329 6.329 -40.649) 41.623 ======================= Grid point 124 (85/220) ======================= q-point: ( 0.53 0.32 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 8.55e-05 Number of triplets: 1810 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 3.061 ( -1.667 1.667 3.888) 4.547 3.707 ( -8.513 8.513 10.565) 16.018 4.665 ( -0.307 0.307 -6.724) 6.738 9.942 ( -17.959 17.959 -0.090) 25.398 10.495 ( -18.494 18.494 9.025) 27.668 11.985 ( -13.621 13.621 -37.947) 42.556 ======================= Grid point 125 (86/220) ======================= q-point: ( 0.58 0.32 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 8.55e-05 Number of triplets: 1810 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 3.118 ( -0.328 0.328 2.279) 2.326 3.981 ( -3.184 3.184 13.250) 13.995 4.584 ( -2.385 2.385 -11.788) 12.261 10.333 ( -16.336 16.336 -0.139) 23.103 10.811 ( -1.585 1.585 3.139) 3.857 12.104 ( -29.046 29.046 -23.793) 47.470 ======================= Grid point 126 (87/220) ======================= q-point: (-0.37 0.32 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 8.55e-05 Number of triplets: 1810 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 3.127 ( 1.125 -1.125 0.938) 1.847 4.095 ( 6.221 -6.221 10.364) 13.594 4.558 ( -7.630 7.630 -10.246) 14.880 10.660 ( -12.313 12.313 -0.115) 17.413 10.725 ( 6.452 -6.452 -2.863) 9.563 12.659 ( -32.702 32.702 -7.809) 46.902 ======================= Grid point 127 (88/220) ======================= q-point: (-0.32 0.32 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 8.55e-05 Number of triplets: 1000 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 3.091 ( 2.484 -2.484 0.000) 3.513 3.955 ( 9.910 -9.910 0.000) 14.015 4.678 ( -6.706 6.706 0.000) 9.483 10.529 ( 8.664 -8.664 0.000) 12.253 10.875 ( -6.561 6.561 0.000) 9.279 13.320 ( -28.673 28.673 0.000) 40.549 ======================= Grid point 140 (89/220) ======================= q-point: ( 0.37 0.37 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 8.55e-05 Number of triplets: 550 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.748 ( -0.000 0.000 7.921) 7.921 2.748 ( -0.000 0.000 7.921) 7.921 4.738 ( -0.000 0.000 3.288) 3.288 8.885 ( -0.000 0.000 0.244) 0.244 8.885 ( -0.000 0.000 0.244) 0.244 12.500 ( 0.000 -0.000 -39.506) 39.506 ======================= Grid point 141 (90/220) ======================= q-point: ( 0.42 0.37 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 8.55e-05 Number of triplets: 1810 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.849 ( -1.628 1.628 6.302) 6.709 2.912 ( -7.027 7.027 6.606) 11.932 4.753 ( 0.827 -0.827 0.996) 1.536 8.966 ( -7.223 7.223 -0.509) 10.228 9.021 ( -11.972 11.972 0.196) 16.933 12.083 ( -1.099 1.099 -36.503) 36.536 ======================= Grid point 142 (91/220) ======================= q-point: ( 0.47 0.37 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 8.55e-05 Number of triplets: 1810 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.958 ( -2.423 2.423 4.590) 5.728 3.197 ( -11.499 11.499 5.792) 17.262 4.723 ( 1.763 -1.763 -1.108) 2.729 9.194 ( -13.300 13.300 -0.705) 18.823 9.427 ( -22.279 22.279 2.328) 31.594 11.722 ( -1.535 1.535 -32.630) 32.702 ======================= Grid point 143 (92/220) ======================= q-point: ( 0.53 0.37 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 8.55e-05 Number of triplets: 1810 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 3.055 ( -2.244 2.244 2.898) 4.298 3.543 ( -13.074 13.074 5.513) 19.294 4.647 ( 2.919 -2.919 -3.068) 5.143 9.536 ( -17.136 17.136 -0.540) 24.240 10.057 ( -27.991 27.991 7.023) 40.203 11.418 ( -2.483 2.483 -28.733) 28.946 ======================= Grid point 144 (93/220) ======================= q-point: ( 0.58 0.37 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 8.55e-05 Number of triplets: 1810 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 3.120 ( -1.357 1.357 1.325) 2.332 3.901 ( -12.830 12.830 5.521) 18.965 4.520 ( 4.499 -4.499 -4.655) 7.883 9.936 ( -18.169 18.169 -0.239) 25.696 10.766 ( -16.852 16.852 15.761) 28.572 11.244 ( -15.809 15.809 -27.005) 35.058 ======================= Grid point 145 (94/220) ======================= q-point: (-0.37 0.37 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 8.55e-05 Number of triplets: 1000 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 3.144 ( -0.133 0.133 0.000) 0.189 4.236 ( -12.436 12.436 0.000) 17.587 4.344 ( 7.239 -7.239 0.000) 10.237 10.331 ( -16.403 16.403 0.000) 23.198 10.853 ( 5.718 -5.718 0.000) 8.087 11.818 ( -36.645 36.645 0.000) 51.824 ======================= Grid point 160 (95/220) ======================= q-point: ( 0.42 0.42 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 8.55e-05 Number of triplets: 550 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.893 ( -0.000 0.000 4.820) 4.820 2.893 ( -0.000 0.000 4.820) 4.820 4.769 ( 0.000 -0.000 -0.067) 0.067 8.873 ( 0.000 -0.000 -0.980) 0.980 8.873 ( 0.000 -0.000 -0.980) 0.980 11.698 ( 0.000 -0.000 -29.772) 29.772 ======================= Grid point 161 (96/220) ======================= q-point: ( 0.47 0.42 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 8.55e-05 Number of triplets: 1810 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.956 ( -1.512 1.512 3.193) 3.843 3.026 ( -7.455 7.455 3.393) 11.075 4.750 ( 1.275 -1.275 -0.779) 1.964 8.947 ( -7.365 7.365 -0.878) 10.453 9.019 ( -13.557 13.557 -0.241) 19.174 11.403 ( 0.257 -0.257 -21.987) 21.990 ======================= Grid point 162 (97/220) ======================= q-point: ( 0.53 0.42 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 8.55e-05 Number of triplets: 1810 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 3.027 ( -2.275 2.275 1.550) 3.571 3.287 ( -12.414 12.414 2.057) 17.677 4.694 ( 2.754 -2.754 -0.940) 4.006 9.178 ( -13.474 13.474 -0.458) 19.061 9.472 ( -25.537 25.537 1.375) 36.141 11.186 ( 1.454 -1.454 -12.992) 13.154 ======================= Grid point 163 (98/220) ======================= q-point: (-0.42 -0.58 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 8.55e-05 Number of triplets: 1000 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 3.087 ( -2.132 2.132 0.000) 3.015 3.609 ( -14.389 14.389 0.000) 20.348 4.607 ( 4.357 -4.357 0.000) 6.161 9.528 ( -17.249 17.249 0.000) 24.394 10.168 ( -33.847 33.847 0.000) 47.867 11.053 ( 3.178 -3.178 0.000) 4.494 ======================= Grid point 181 (99/220) ======================= q-point: ( 0.47 0.47 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 8.55e-05 Number of triplets: 550 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.966 ( -0.000 0.000 1.619) 1.619 2.966 ( -0.000 0.000 1.619) 1.619 4.757 ( 0.000 -0.000 -0.519) 0.519 8.854 ( 0.000 -0.000 -0.549) 0.549 8.854 ( 0.000 -0.000 -0.549) 0.549 11.222 ( 0.000 -0.000 -11.162) 11.162 ======================= Grid point 182 (100/220) ======================= q-point: (-0.47 -0.53 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 8.55e-05 Number of triplets: 1000 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.992 ( -1.478 1.478 0.000) 2.090 3.064 ( -7.642 7.642 0.000) 10.807 4.738 ( 1.446 -1.446 0.000) 2.045 8.936 ( -7.411 7.411 0.000) 10.481 9.016 ( -14.362 14.362 0.000) 20.311 11.147 ( 1.016 -1.016 0.000) 1.436 ======================= Grid point 406 (101/220) ======================= q-point: ( 0.16 0.11 0.05) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 8.55e-05 Number of triplets: 1810 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.191 ( -0.000 11.259 19.387) 22.419 1.356 ( -0.000 20.063 16.231) 25.806 2.371 ( -0.000 13.867 39.559) 41.919 8.031 ( -0.000 7.116 11.820) 13.796 8.091 ( -0.000 11.734 13.303) 17.739 15.606 ( 0.000 -1.961 -7.383) 7.639 ======================= Grid point 407 (102/220) ======================= q-point: ( 0.21 0.11 0.05) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 8.55e-05 Number of triplets: 3430 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.580 ( -7.025 12.229 16.646) 21.817 1.756 ( -3.558 15.710 14.267) 21.518 2.988 ( -5.752 16.511 32.640) 37.028 8.312 ( -7.195 10.188 13.324) 18.251 8.448 ( -4.220 17.398 16.252) 24.179 15.490 ( 0.356 -1.545 -8.933) 9.072 ======================= Grid point 408 (103/220) ======================= q-point: ( 0.26 0.11 0.05) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 8.55e-05 Number of triplets: 3430 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.969 ( -6.668 12.022 13.384) 19.187 2.106 ( -4.672 10.323 13.243) 17.429 3.599 ( -10.124 17.126 25.529) 32.366 8.721 ( -14.181 12.680 14.287) 23.791 8.935 ( -7.799 21.450 18.157) 29.165 15.370 ( -0.563 -0.506 -10.044) 10.072 ======================= Grid point 409 (104/220) ======================= q-point: ( 0.32 0.11 0.05) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 8.55e-05 Number of triplets: 3430 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.294 ( -4.257 10.840 10.094) 15.412 2.397 ( -4.082 6.431 12.916) 14.995 4.170 ( -12.843 15.937 18.943) 27.889 9.226 ( -19.108 14.022 14.232) 27.646 9.496 ( -9.808 22.586 18.269) 30.661 15.268 ( -2.505 0.679 -11.136) 11.434 ======================= Grid point 410 (105/220) ======================= q-point: ( 0.37 0.11 0.05) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 8.55e-05 Number of triplets: 3430 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.540 ( -2.729 8.231 7.546) 11.495 2.637 ( -1.802 4.837 12.283) 13.323 4.669 ( -13.653 13.465 12.943) 23.135 9.768 ( -20.711 13.842 12.923) 28.063 10.053 ( -9.856 20.406 16.339) 27.937 15.190 ( -5.103 1.525 -12.534) 13.618 ======================= Grid point 411 (106/220) ======================= q-point: ( 0.42 0.11 0.05) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 8.55e-05 Number of triplets: 3430 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.717 ( -1.763 5.425 5.846) 8.168 2.823 ( 0.963 3.916 10.911) 11.632 5.068 ( -12.702 10.160 7.400) 17.869 10.276 ( -18.697 12.103 10.455) 24.605 10.525 ( -8.110 15.442 12.542) 21.483 15.133 ( -8.064 1.749 -14.131) 16.364 ======================= Grid point 412 (107/220) ======================= q-point: ( 0.47 0.11 0.05) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 8.55e-05 Number of triplets: 3430 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.836 ( -0.568 3.078 4.288) 5.309 2.949 ( 3.397 2.606 9.243) 10.186 5.347 ( -10.316 6.314 2.221) 12.297 10.681 ( -13.658 8.880 7.069) 17.758 10.852 ( -5.018 8.829 7.184) 12.440 15.092 ( -11.109 1.344 -15.313) 18.966 ======================= Grid point 413 (108/220) ======================= q-point: ( 0.53 0.11 0.05) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 8.55e-05 Number of triplets: 3430 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.896 ( 0.947 1.002 2.628) 2.967 3.013 ( 5.513 0.915 7.441) 9.306 5.490 ( -6.837 2.142 -2.574) 7.613 10.930 ( -6.764 4.143 2.984) 8.475 10.992 ( -1.115 1.948 0.653) 2.337 15.070 ( -13.754 0.500 -15.294) 20.575 ======================= Grid point 426 (109/220) ======================= q-point: ( 0.21 0.16 0.05) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 8.55e-05 Number of triplets: 1810 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.619 ( -0.000 8.817 18.196) 20.220 1.721 ( -0.000 14.997 15.874) 21.838 3.206 ( -0.000 7.543 33.472) 34.312 8.321 ( -0.000 7.291 13.195) 15.076 8.414 ( -0.000 14.815 14.632) 20.822 15.366 ( 0.000 0.190 -14.322) 14.323 ======================= Grid point 427 (110/220) ======================= q-point: ( 0.26 0.16 0.05) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 8.55e-05 Number of triplets: 3430 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.947 ( -3.258 10.611 15.592) 19.140 2.076 ( -4.689 12.393 14.060) 19.320 3.668 ( -3.811 9.873 26.812) 28.825 8.616 ( -8.223 10.419 13.066) 18.625 8.814 ( -4.167 21.171 15.607) 26.630 15.201 ( -0.682 1.723 -17.071) 17.172 ======================= Grid point 428 (111/220) ======================= q-point: ( 0.32 0.16 0.05) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 8.55e-05 Number of triplets: 3430 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.260 ( -2.679 10.389 12.287) 16.312 2.413 ( -5.858 8.312 13.797) 17.140 4.117 ( -7.526 11.367 19.688) 23.947 9.030 ( -15.436 12.759 12.579) 23.649 9.322 ( -7.480 24.618 15.651) 30.115 15.040 ( -2.419 3.592 -19.615) 20.087 ======================= Grid point 429 (112/220) ======================= q-point: ( 0.37 0.16 0.05) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 8.55e-05 Number of triplets: 3430 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.517 ( -1.944 8.384 9.621) 12.909 2.701 ( -3.603 5.505 13.702) 15.200 4.533 ( -10.384 11.459 12.799) 20.074 9.520 ( -19.737 13.850 11.423) 26.680 9.868 ( -9.131 24.070 14.404) 29.500 14.896 ( -4.989 5.289 -22.209) 23.368 ======================= Grid point 430 (113/220) ======================= q-point: ( 0.42 0.16 0.05) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 8.55e-05 Number of triplets: 3430 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.713 ( -1.233 5.928 7.635) 9.745 2.926 ( -0.310 3.533 13.171) 13.640 4.890 ( -11.575 10.129 6.488) 16.694 10.024 ( -20.198 13.438 9.497) 26.053 10.370 ( -8.781 19.624 11.735) 24.493 14.772 ( -8.275 6.482 -24.613) 26.763 ======================= Grid point 431 (114/220) ======================= q-point: ( 0.47 0.16 0.05) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 8.55e-05 Number of triplets: 3430 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.851 ( -0.199 3.657 5.884) 6.931 3.085 ( 2.706 1.649 12.217) 12.621 5.162 ( -10.943 7.699 0.847) 13.406 10.473 ( -16.976 11.408 6.883) 21.580 10.751 ( -6.452 12.407 7.431) 15.836 14.677 ( -12.231 7.025 -25.847) 29.445 ======================= Grid point 432 (115/220) ======================= q-point: ( 0.53 0.16 0.05) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 8.55e-05 Number of triplets: 3430 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.932 ( 1.195 1.601 4.147) 4.603 3.178 ( 5.243 -0.412 10.890) 12.094 5.325 ( -8.753 4.516 -4.070) 10.657 10.803 ( -11.099 7.549 3.737) 13.933 10.948 ( -2.518 4.312 1.235) 5.144 14.630 ( -16.419 6.765 -24.610) 30.348 ======================= Grid point 433 (116/220) ======================= q-point: (-0.42 0.16 0.05) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 8.55e-05 Number of triplets: 3430 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.954 ( 2.808 -0.325 2.447) 3.738 3.203 ( 7.431 -2.621 9.187) 12.103 5.367 ( -5.385 0.888 -8.094) 9.762 10.921 ( 1.226 -2.791 -6.095) 6.815 10.975 ( -3.194 1.809 0.142) 3.673 14.648 ( -19.607 5.535 -20.596) 28.970 ======================= Grid point 434 (117/220) ======================= q-point: (-0.37 0.16 0.05) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 8.55e-05 Number of triplets: 3430 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.918 ( 4.440 -2.183 0.947) 5.038 3.158 ( 9.384 -4.825 7.040) 12.685 5.285 ( -1.183 -2.909 -10.912) 11.355 10.696 ( 6.066 -8.296 -13.634) 17.073 10.949 ( 3.056 -5.051 -2.449) 6.392 14.727 ( -20.589 3.560 -15.188) 25.831 ======================= Grid point 435 (118/220) ======================= q-point: (-0.32 0.16 0.05) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 8.55e-05 Number of triplets: 3430 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.828 ( 5.945 -4.059 -0.159) 7.200 3.040 ( 11.151 -6.846 4.334) 13.784 5.085 ( 3.617 -6.639 -12.135) 14.297 10.311 ( 9.245 -11.770 -18.043) 23.442 10.738 ( 9.207 -12.516 -4.757) 16.250 14.841 ( -19.429 1.522 -10.055) 21.930 ======================= Grid point 436 (119/220) ======================= q-point: (-0.26 0.16 0.05) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 8.55e-05 Number of triplets: 3430 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.690 ( 7.319 -6.216 -0.690) 9.627 2.849 ( 12.735 -8.461 1.034) 15.324 4.785 ( 8.907 -10.103 -11.443) 17.673 9.837 ( 11.474 -13.812 -18.526) 25.800 10.363 ( 14.190 -18.958 -5.961) 24.419 14.968 ( -17.170 0.085 -5.920) 18.162 ======================= Grid point 437 (120/220) ======================= q-point: (-0.21 0.16 0.05) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 8.55e-05 Number of triplets: 3430 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.503 ( 9.138 -9.651 -0.440) 13.298 2.589 ( 13.730 -8.865 -2.444) 16.525 4.404 ( 14.656 -13.099 -8.833) 21.550 9.344 ( 12.870 -14.541 -14.966) 24.516 9.874 ( 17.573 -23.092 -5.634) 29.560 15.097 ( -14.812 -0.415 -2.854) 15.090 ======================= Grid point 438 (121/220) ======================= q-point: (-0.16 0.16 0.05) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 8.55e-05 Number of triplets: 3430 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.228 ( 14.225 -13.624 -1.556) 19.759 2.317 ( 11.550 -8.935 -2.315) 14.785 3.964 ( 20.789 -15.371 -4.803) 26.297 8.899 ( 13.495 -13.990 -8.194) 21.095 9.342 ( 18.986 -24.094 -3.555) 30.881 15.230 ( -12.788 -0.043 -0.848) 12.817 ======================= Grid point 439 (122/220) ======================= q-point: (-0.11 0.16 0.05) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 8.55e-05 Number of triplets: 1810 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.882 ( 16.449 -13.692 0.000) 21.402 2.050 ( 12.295 -12.631 -0.000) 17.627 3.484 ( 27.028 -16.611 0.000) 31.725 8.549 ( 13.544 -12.391 0.000) 18.356 8.845 ( 18.382 -21.918 -0.000) 28.606 15.364 ( -10.961 0.793 -0.000) 10.989 ======================= Grid point 446 (123/220) ======================= q-point: ( 0.26 0.21 0.05) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 8.55e-05 Number of triplets: 1810 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.007 ( -0.000 7.699 16.031) 17.784 2.068 ( -0.000 11.305 14.661) 18.514 3.867 ( -0.000 4.255 24.833) 25.195 8.604 ( -0.000 7.581 11.389) 13.681 8.727 ( -0.000 17.652 12.665) 21.726 14.941 ( 0.000 2.404 -23.534) 23.656 ======================= Grid point 447 (124/220) ======================= q-point: ( 0.32 0.21 0.05) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 8.55e-05 Number of triplets: 3430 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.278 ( -0.324 9.377 13.575) 16.502 2.389 ( -6.182 10.279 13.513) 18.069 4.184 ( -2.494 5.823 18.736) 19.778 8.882 ( -9.166 10.830 10.138) 17.437 9.134 ( -4.196 24.349 12.297) 27.598 14.702 ( -1.636 4.670 -27.254) 27.700 ======================= Grid point 448 (125/220) ======================= q-point: ( 0.37 0.21 0.05) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 8.55e-05 Number of triplets: 3430 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.524 ( -0.468 8.541 10.960) 13.903 2.722 ( -6.676 7.947 13.353) 16.913 4.478 ( -5.418 7.210 12.236) 15.201 9.274 ( -16.489 13.143 8.884) 22.881 9.630 ( -7.471 26.934 11.532) 30.237 14.471 ( -4.033 6.990 -30.706) 31.749 ======================= Grid point 449 (126/220) ======================= q-point: ( 0.42 0.21 0.05) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 8.55e-05 Number of triplets: 3430 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.726 ( -0.323 6.642 8.835) 11.058 3.009 ( -3.859 5.247 13.439) 14.934 4.743 ( -8.083 7.799 5.763) 12.625 9.734 ( -20.146 14.157 7.392) 25.709 10.144 ( -9.019 24.493 10.107) 27.989 14.261 ( -7.246 9.122 -33.682) 35.639 ======================= Grid point 450 (127/220) ======================= q-point: ( 0.47 0.21 0.05) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 8.55e-05 Number of triplets: 3430 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.879 ( 0.367 4.574 6.960) 8.337 3.227 ( -0.180 2.439 13.386) 13.608 4.960 ( -9.500 7.257 -0.229) 11.957 10.194 ( -19.586 13.600 5.559) 24.484 10.586 ( -8.145 17.476 7.412) 20.657 14.090 ( -11.662 11.091 -34.996) 38.519 ======================= Grid point 451 (128/220) ======================= q-point: ( 0.53 0.21 0.05) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 8.55e-05 Number of triplets: 3430 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.978 ( 1.537 2.584 5.161) 5.973 3.370 ( 3.233 -0.424 12.859) 13.266 5.109 ( -9.222 5.654 -5.339) 12.063 10.588 ( -15.473 11.129 3.414) 19.363 10.861 ( -4.496 7.818 2.227) 9.289 14.002 ( -17.391 12.627 -32.554) 39.008 ======================= Grid point 452 (129/220) ======================= q-point: ( 0.58 0.21 0.05) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 8.55e-05 Number of triplets: 3430 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 3.019 ( 3.014 0.706 3.438) 4.626 3.435 ( 6.124 -3.325 11.630) 13.558 5.172 ( -7.365 3.252 -9.164) 12.198 10.851 ( -8.304 5.044 0.158) 9.718 10.905 ( -0.208 0.147 -4.466) 4.473 14.043 ( -22.797 12.523 -25.631) 36.517 ======================= Grid point 453 (130/220) ======================= q-point: (-0.37 0.21 0.05) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 8.55e-05 Number of triplets: 3430 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 3.004 ( 4.584 -1.041 1.915) 5.076 3.418 ( 8.535 -6.187 9.529) 14.210 5.142 ( -4.265 0.345 -11.229) 12.017 10.702 ( 5.002 -7.913 -12.408) 15.543 10.967 ( -2.080 0.165 -0.859) 2.257 14.206 ( -25.319 10.096 -17.145) 32.202 ======================= Grid point 454 (131/220) ======================= q-point: (-0.32 0.21 0.05) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 8.55e-05 Number of triplets: 3430 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.938 ( 6.069 -2.631 0.759) 6.658 3.316 ( 10.521 -8.877 6.517) 15.231 5.026 ( -0.238 -2.830 -11.092) 11.450 10.352 ( 8.118 -11.766 -15.359) 20.982 10.893 ( 4.562 -7.488 -2.311) 9.068 14.433 ( -24.567 6.507 -10.130) 27.358 ======================= Grid point 455 (132/220) ======================= q-point: (-0.26 0.21 0.05) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 8.55e-05 Number of triplets: 3430 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.828 ( 7.390 -4.075 0.097) 8.440 3.127 ( 12.117 -11.232 2.997) 16.791 4.838 ( 4.494 -6.127 -8.698) 11.549 9.933 ( 10.182 -14.007 -13.610) 22.025 10.649 ( 10.505 -14.909 -2.899) 18.467 14.666 ( -21.893 3.192 -5.214) 22.731 ======================= Grid point 456 (133/220) ======================= q-point: (-0.21 0.21 0.05) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 8.55e-05 Number of triplets: 3430 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.683 ( 8.584 -5.467 -0.019) 10.177 2.861 ( 13.373 -13.064 0.138) 18.695 4.593 ( 9.750 -9.445 -4.671) 14.355 9.519 ( 11.652 -15.028 -7.983) 20.624 10.268 ( 15.178 -20.742 -2.211) 25.797 14.878 ( -18.650 0.932 -1.970) 18.777 ======================= Grid point 457 (134/220) ======================= q-point: (-0.16 0.21 0.05) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 8.55e-05 Number of triplets: 1810 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.511 ( 9.691 -6.950 0.000) 11.926 2.546 ( 14.383 -14.112 0.000) 20.150 4.300 ( 15.302 -12.630 0.000) 19.841 9.164 ( 12.697 -14.944 -0.000) 19.609 9.809 ( 18.085 -23.948 -0.000) 30.010 15.065 ( -15.576 -0.070 -0.000) 15.576 ======================= Grid point 466 (135/220) ======================= q-point: ( 0.32 0.26 0.05) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 8.55e-05 Number of triplets: 1810 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.342 ( -0.000 7.189 13.532) 15.323 2.380 ( -0.000 9.263 12.876) 15.862 4.328 ( -0.000 2.098 16.095) 16.231 8.821 ( -0.000 7.987 7.641) 11.053 8.972 ( -0.000 20.210 8.751) 22.023 14.298 ( 0.000 3.966 -33.152) 33.388 ======================= Grid point 467 (136/220) ======================= q-point: ( 0.37 0.26 0.05) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 8.55e-05 Number of triplets: 3430 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.560 ( 1.477 8.365 11.367) 14.190 2.680 ( -7.385 9.694 12.114) 17.183 4.517 ( -1.467 2.902 10.797) 11.276 9.066 ( -9.961 11.416 6.033) 16.308 9.363 ( -4.474 27.092 8.018) 28.605 13.973 ( -2.219 6.436 -36.759) 37.384 ======================= Grid point 468 (137/220) ======================= q-point: ( 0.42 0.26 0.05) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 8.55e-05 Number of triplets: 3430 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.753 ( 0.989 7.412 9.283) 11.920 3.010 ( -7.835 8.352 12.079) 16.644 4.673 ( -3.511 3.827 5.133) 7.302 9.428 ( -17.289 13.827 4.758) 22.643 9.845 ( -8.063 28.693 7.602) 30.758 13.667 ( -5.006 8.942 -39.731) 41.031 ======================= Grid point 469 (138/220) ======================= q-point: ( 0.47 0.26 0.05) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 8.55e-05 Number of triplets: 3430 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.911 ( 1.133 5.759 7.376) 9.426 3.305 ( -5.145 5.518 12.621) 14.704 4.798 ( -5.745 4.512 -0.706) 7.339 9.856 ( -20.308 14.884 3.562) 25.429 10.334 ( -9.531 23.927 6.989) 26.687 13.402 ( -9.073 11.966 -41.191) 43.843 ======================= Grid point 470 (139/220) ======================= q-point: ( 0.53 0.26 0.05) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 8.55e-05 Number of triplets: 3430 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 3.022 ( 1.922 3.911 5.558) 7.063 3.529 ( -1.069 1.803 13.227) 13.392 4.886 ( -7.397 4.694 -6.149) 10.703 10.281 ( -18.945 14.150 2.310) 23.759 10.714 ( -7.102 13.330 4.169) 15.668 13.242 ( -15.720 16.147 -38.461) 44.576 ======================= Grid point 471 (140/220) ======================= q-point: ( 0.58 0.26 0.05) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 8.55e-05 Number of triplets: 3430 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 3.080 ( 3.145 2.067 3.829) 5.369 3.663 ( 3.163 -2.325 13.023) 13.602 4.931 ( -7.828 4.251 -10.149) 13.503 10.635 ( -14.349 11.031 1.012) 18.128 10.852 ( -1.087 1.166 -2.915) 3.322 13.284 ( -23.990 19.421 -28.942) 42.312 ======================= Grid point 472 (141/220) ======================= q-point: (-0.37 0.26 0.05) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 8.55e-05 Number of triplets: 3430 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 3.085 ( 4.554 0.326 2.289) 5.107 3.695 ( 6.794 -6.378 11.092) 14.487 4.931 ( -6.697 3.069 -11.447) 13.613 10.713 ( 3.777 -7.245 -9.456) 12.497 10.871 ( -7.723 5.923 -0.269) 9.737 13.545 ( -28.928 17.938 -17.224) 38.148 ======================= Grid point 473 (142/220) ======================= q-point: (-0.32 0.26 0.05) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 8.55e-05 Number of triplets: 3430 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 3.039 ( 5.927 -1.239 1.081) 6.150 3.615 ( 9.449 -9.812 7.269) 15.440 4.896 ( -3.965 0.997 -9.444) 10.291 10.420 ( 7.033 -11.488 -10.787) 17.257 10.945 ( -1.236 -1.122 -0.862) 1.879 13.911 ( -29.137 13.158 -8.665) 33.124 ======================= Grid point 474 (143/220) ======================= q-point: (-0.26 0.26 0.05) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 8.55e-05 Number of triplets: 3430 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.950 ( 7.108 -2.598 0.311) 7.575 3.429 ( 11.203 -12.227 2.899) 16.835 4.831 ( 0.033 -1.975 -5.059) 5.431 10.081 ( 8.926 -13.742 -6.934) 17.793 10.854 ( 5.284 -8.817 -0.932) 10.322 14.281 ( -26.501 7.963 -3.305) 27.868 ======================= Grid point 475 (144/220) ======================= q-point: (-0.21 0.26 0.05) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 8.55e-05 Number of triplets: 1810 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.829 ( 8.019 -3.845 0.000) 8.893 3.163 ( 12.413 -13.453 -0.000) 18.305 4.733 ( 4.753 -5.586 -0.000) 7.335 9.768 ( 10.391 -14.854 -0.000) 18.128 10.615 ( 10.957 -15.748 -0.000) 19.185 14.607 ( -22.678 3.724 -0.000) 22.982 ======================= Grid point 486 (145/220) ======================= q-point: ( 0.37 0.32 0.05) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 8.55e-05 Number of triplets: 1810 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.617 ( -0.000 6.983 10.823) 12.880 2.647 ( -0.000 8.490 10.676) 13.640 4.603 ( -0.000 0.446 8.460) 8.472 8.947 ( -0.000 8.476 3.549) 9.189 9.122 ( -0.000 22.609 4.610) 23.074 13.462 ( 0.000 4.392 -40.038) 40.278 ======================= Grid point 487 (146/220) ======================= q-point: ( 0.42 0.32 0.05) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 8.55e-05 Number of triplets: 3430 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.791 ( 2.599 7.855 8.956) 12.193 2.932 ( -8.510 10.016 10.022) 16.529 4.683 ( -0.545 0.478 4.174) 4.237 9.158 ( -10.584 12.112 2.286) 16.246 9.502 ( -5.109 29.742 4.524) 30.515 13.072 ( -2.248 6.491 -41.872) 42.432 ======================= Grid point 488 (147/220) ======================= q-point: ( 0.47 0.32 0.05) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 8.55e-05 Number of triplets: 3430 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.940 ( 2.152 6.970 7.105) 10.183 3.263 ( -9.618 9.419 10.198) 16.889 4.722 ( -1.541 0.672 -0.464) 1.744 9.497 ( -17.800 14.685 1.529) 23.126 9.989 ( -9.386 30.328 5.591) 32.236 12.720 ( -5.094 9.099 -42.709) 43.964 ======================= Grid point 489 (148/220) ======================= q-point: ( 0.53 0.32 0.05) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 8.55e-05 Number of triplets: 3430 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 3.055 ( 2.380 5.451 5.309) 7.973 3.577 ( -7.473 6.703 11.345) 15.149 4.723 ( -3.006 1.082 -5.537) 6.393 9.904 ( -20.246 15.791 0.974) 25.694 10.481 ( -10.163 22.092 6.646) 25.210 12.457 ( -10.656 14.467 -40.970) 44.737 ======================= Grid point 490 (149/220) ======================= q-point: ( 0.58 0.32 0.05) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 8.55e-05 Number of triplets: 3430 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 3.126 ( 3.193 3.698 3.593) 6.064 3.825 ( -2.759 1.916 13.037) 13.463 4.694 ( -5.119 2.232 -10.470) 11.866 10.309 ( -18.405 14.791 0.480) 23.617 10.785 ( -3.760 5.536 2.334) 7.088 12.433 ( -21.673 23.824 -31.065) 44.747 ======================= Grid point 491 (150/220) ======================= q-point: (-0.37 0.32 0.05) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 8.55e-05 Number of triplets: 3430 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 3.147 ( 4.314 1.926 2.049) 5.150 3.954 ( 3.664 -4.751 12.416) 13.790 4.671 ( -7.661 4.423 -12.104) 14.992 10.645 ( -13.538 10.871 0.072) 17.362 10.751 ( 2.980 -5.923 -5.008) 8.309 12.769 ( -30.545 26.361 -15.605) 43.260 ======================= Grid point 492 (151/220) ======================= q-point: (-0.32 0.32 0.05) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 8.55e-05 Number of triplets: 3430 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 3.120 ( 5.470 0.265 0.811) 5.536 3.906 ( 8.266 -9.965 6.206) 14.358 4.705 ( -7.570 4.786 -6.823) 11.258 10.530 ( 6.005 -10.784 -5.033) 13.330 10.864 ( -7.545 5.575 -0.221) 9.384 13.287 ( -32.376 21.044 -5.597) 39.018 ======================= Grid point 493 (152/220) ======================= q-point: (-0.26 0.32 0.05) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 8.55e-05 Number of triplets: 1810 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 3.051 ( 6.446 -1.228 0.000) 6.562 3.707 ( 10.104 -11.929 -0.000) 15.633 4.776 ( -4.246 1.973 -0.000) 4.682 10.287 ( 7.605 -12.750 -0.000) 14.846 10.934 ( -0.976 -1.580 -0.000) 1.857 13.814 ( -30.368 14.165 -0.000) 33.509 ======================= Grid point 506 (153/220) ======================= q-point: ( 0.42 0.37 0.05) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 8.55e-05 Number of triplets: 1810 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.830 ( -0.000 6.929 7.917) 10.521 2.860 ( -0.000 8.594 8.091) 11.804 4.725 ( -0.000 -0.939 2.689) 2.848 8.989 ( -0.000 8.980 0.491) 8.994 9.190 ( -0.000 25.138 1.697) 25.195 12.537 ( 0.000 3.405 -40.416) 40.559 ======================= Grid point 507 (154/220) ======================= q-point: ( 0.47 0.37 0.05) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 8.55e-05 Number of triplets: 3430 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.963 ( 3.383 7.764 6.221) 10.509 3.130 ( -9.706 10.914 7.370) 16.360 4.722 ( 0.346 -1.708 -0.260) 1.762 9.180 ( -11.024 12.793 -0.020) 16.888 9.583 ( -6.217 32.944 3.011) 33.660 12.141 ( -1.582 4.458 -38.837) 39.124 ======================= Grid point 508 (155/220) ======================= q-point: ( 0.53 0.37 0.05) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 8.55e-05 Number of triplets: 3430 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 3.071 ( 3.026 6.922 4.476) 8.781 3.465 ( -11.913 11.254 7.461) 18.007 4.672 ( 0.652 -2.550 -3.341) 4.253 9.510 ( -18.040 15.498 -0.090) 23.783 10.121 ( -11.713 33.020 6.580) 35.648 11.804 ( -3.877 6.829 -36.697) 37.528 ======================= Grid point 509 (156/220) ======================= q-point: ( 0.58 0.37 0.05) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 8.55e-05 Number of triplets: 3430 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 3.148 ( 3.252 5.436 2.785) 6.920 3.808 ( -11.230 9.612 8.696) 17.150 4.573 ( 0.846 -3.278 -6.858) 7.648 9.912 ( -20.089 16.551 -0.044) 26.029 10.667 ( -9.736 17.940 10.596) 22.998 11.615 ( -12.709 18.423 -32.298) 39.295 ======================= Grid point 510 (157/220) ======================= q-point: ( 0.63 0.37 0.05) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 8.55e-05 Number of triplets: 3430 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 3.182 ( 3.927 3.692 1.247) 5.533 4.117 ( -6.414 4.336 12.421) 14.637 4.432 ( -1.245 -1.490 -12.005) 12.161 10.313 ( -18.095 15.246 -0.012) 23.662 10.824 ( 2.384 -5.440 1.050) 6.031 11.923 ( -29.340 34.394 -12.318) 46.856 ======================= Grid point 511 (158/220) ======================= q-point: (-0.32 0.37 0.05) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 8.55e-05 Number of triplets: 1810 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 3.171 ( 4.752 1.925 0.000) 5.127 4.151 ( 7.392 -9.735 -0.000) 12.223 4.475 ( -11.192 8.578 -0.000) 14.101 10.646 ( -13.509 11.401 -0.000) 17.677 10.682 ( 4.994 -9.569 -0.000) 10.793 12.593 ( -33.231 29.292 -0.000) 44.298 ======================= Grid point 526 (159/220) ======================= q-point: ( 0.47 0.42 0.05) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 8.55e-05 Number of triplets: 1810 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.974 ( -0.000 6.938 4.833) 8.456 3.010 ( -0.000 9.165 5.115) 10.496 4.744 ( 0.000 -2.078 -0.502) 2.138 8.982 ( -0.000 9.404 -0.801) 9.438 9.212 ( -0.000 28.098 0.577) 28.104 11.707 ( 0.000 1.019 -31.181) 31.198 ======================= Grid point 527 (160/220) ======================= q-point: ( 0.53 0.42 0.05) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 8.55e-05 Number of triplets: 3430 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 3.070 ( 3.864 7.843 3.195) 9.308 3.260 ( -10.752 12.036 4.037) 16.636 4.694 ( 1.122 -3.526 -1.603) 4.032 9.170 ( -11.282 13.301 -0.591) 17.452 9.649 ( -7.873 37.521 2.814) 38.441 11.398 ( -0.162 0.116 -25.000) 25.001 ======================= Grid point 528 (161/220) ======================= q-point: ( 0.58 0.42 0.05) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 8.55e-05 Number of triplets: 3430 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 3.140 ( 3.508 6.989 1.531) 7.969 3.587 ( -14.002 13.255 2.971) 19.509 4.603 ( 2.608 -5.265 -2.031) 6.216 9.504 ( -18.107 16.003 -0.228) 24.167 10.287 ( -16.259 40.651 6.833) 44.312 11.148 ( 0.044 -0.926 -18.481) 18.504 ======================= Grid point 529 (162/220) ======================= q-point: (-0.37 -0.58 0.05) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 8.55e-05 Number of triplets: 1810 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 3.179 ( 3.570 5.468 0.000) 6.531 3.923 ( -14.824 12.934 -0.000) 19.673 4.476 ( 4.443 -7.117 -0.000) 8.390 9.910 ( -20.009 16.853 -0.000) 26.161 10.948 ( 2.826 -6.253 -0.000) 6.862 11.079 ( -25.873 42.416 0.000) 49.684 ======================= Grid point 547 (163/220) ======================= q-point: ( 0.53 0.47 0.05) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 8.55e-05 Number of triplets: 1810 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 3.047 ( 0.000 6.956 1.626) 7.144 3.088 ( -0.000 9.692 1.764) 9.851 4.726 ( -0.000 -2.783 -0.686) 2.866 8.966 ( 0.000 9.649 -0.483) 9.661 9.222 ( -0.000 30.856 0.285) 30.857 11.203 ( -0.000 -1.649 -11.987) 12.099 ======================= Grid point 548 (164/220) ======================= q-point: (-0.42 -0.53 0.05) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 8.55e-05 Number of triplets: 1810 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 3.106 ( 4.025 7.893 0.000) 8.860 3.307 ( -11.199 12.601 0.000) 16.859 4.673 ( 1.464 -4.308 -0.000) 4.550 9.163 ( -11.367 13.492 0.000) 17.642 9.689 ( -9.055 40.979 0.000) 41.968 11.098 ( 0.949 -3.368 -0.000) 3.499 ======================= Grid point 813 (165/220) ======================= q-point: ( 0.32 0.21 0.11) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 8.55e-05 Number of triplets: 1810 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.241 ( -0.000 12.443 15.173) 19.623 2.324 ( -0.000 10.015 12.039) 15.660 4.031 ( -0.000 10.215 20.879) 23.244 8.842 ( -0.000 12.958 11.901) 17.593 9.237 ( -0.000 25.502 15.817) 30.009 15.013 ( 0.000 3.508 -20.532) 20.829 ======================= Grid point 814 (166/220) ======================= q-point: ( 0.37 0.21 0.11) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 8.55e-05 Number of triplets: 3430 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.517 ( 2.059 10.305 11.512) 15.587 2.600 ( -4.769 9.161 13.221) 16.777 4.367 ( -3.829 9.807 14.531) 17.944 9.177 ( -8.661 14.650 10.779) 20.145 9.727 ( -3.189 26.357 14.824) 30.407 14.819 ( -1.691 4.947 -23.818) 24.385 ======================= Grid point 815 (167/220) ======================= q-point: ( 0.42 0.21 0.11) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 8.55e-05 Number of triplets: 3430 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.711 ( 1.049 6.930 9.230) 11.589 2.897 ( -2.287 8.623 13.259) 15.981 4.665 ( -7.504 8.630 8.284) 14.121 9.599 ( -15.269 15.063 9.484) 23.452 10.214 ( -4.871 23.272 12.418) 26.824 14.626 ( -4.394 5.557 -26.988) 27.902 ======================= Grid point 816 (168/220) ======================= q-point: ( 0.47 0.21 0.11) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 8.55e-05 Number of triplets: 3430 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.861 ( 0.988 4.642 7.688) 9.035 3.135 ( 1.415 6.682 12.527) 14.268 4.914 ( -10.103 6.748 2.483) 12.400 10.056 ( -18.148 14.047 7.845) 24.253 10.620 ( -4.877 16.767 8.594) 19.462 14.437 ( -8.348 5.126 -29.471) 31.056 ======================= Grid point 817 (169/220) ======================= q-point: ( 0.53 0.21 0.11) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 8.55e-05 Number of triplets: 3430 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.966 ( 1.714 2.712 6.147) 6.934 3.297 ( 4.933 4.192 11.429) 13.135 5.096 ( -10.865 4.298 -2.615) 11.973 10.480 ( -16.604 11.490 5.659) 20.970 10.879 ( -3.302 8.249 3.255) 9.462 14.274 ( -13.908 3.669 -29.922) 33.199 ======================= Grid point 818 (170/220) ======================= q-point: ( 0.58 0.21 0.11) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 8.55e-05 Number of triplets: 3430 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 3.021 ( 2.979 0.896 4.533) 5.498 3.377 ( 7.758 1.427 9.880) 12.642 5.193 ( -9.652 1.477 -6.768) 11.880 10.793 ( -10.971 6.840 2.505) 13.169 10.945 ( -0.637 -0.084 -3.396) 3.457 14.173 ( -20.760 1.350 -26.914) 34.017 ======================= Grid point 833 (171/220) ======================= q-point: ( 0.37 0.26 0.11) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 8.55e-05 Number of triplets: 1810 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.562 ( -0.000 11.817 13.142) 17.674 2.592 ( -0.000 8.263 11.602) 14.243 4.418 ( -0.000 5.850 13.247) 14.481 9.072 ( -0.000 13.709 8.292) 16.022 9.547 ( -0.000 28.250 11.447) 30.481 14.426 ( 0.000 6.910 -31.362) 32.114 ======================= Grid point 834 (172/220) ======================= q-point: ( 0.42 0.26 0.11) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 8.55e-05 Number of triplets: 3430 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.764 ( 3.517 8.105 10.394) 13.642 2.892 ( -5.790 9.670 12.272) 16.662 4.615 ( -2.887 5.554 7.466) 9.743 9.377 ( -9.130 15.509 6.839) 19.253 10.007 ( -3.066 27.594 9.994) 29.508 14.151 ( -2.387 8.596 -34.937) 36.058 ======================= Grid point 835 (173/220) ======================= q-point: ( 0.47 0.26 0.11) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 8.55e-05 Number of triplets: 3430 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.916 ( 2.839 6.001 8.751) 10.984 3.185 ( -3.470 7.860 12.194) 14.917 4.777 ( -6.035 4.914 1.677) 7.961 9.769 ( -15.643 15.825 5.584) 22.941 10.439 ( -4.594 22.159 7.658) 23.891 13.889 ( -5.857 9.595 -37.428) 39.079 ======================= Grid point 836 (174/220) ======================= q-point: ( 0.53 0.26 0.11) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 8.55e-05 Number of triplets: 3430 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 3.030 ( 3.092 4.149 7.145) 8.822 3.414 ( 0.340 4.846 12.064) 13.005 4.899 ( -8.589 3.930 -3.702) 10.145 10.192 ( -17.876 14.510 4.266) 23.416 10.758 ( -4.156 12.862 3.780) 14.036 13.669 ( -11.245 9.951 -37.203) 40.119 ======================= Grid point 837 (175/220) ======================= q-point: ( 0.58 0.26 0.11) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 8.55e-05 Number of triplets: 3430 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 3.099 ( 4.018 2.411 5.495) 7.222 3.555 ( 4.250 1.170 11.404) 12.227 4.973 ( -9.606 2.618 -8.007) 12.776 10.571 ( -15.296 11.233 2.536) 19.146 10.887 ( -1.648 2.274 -2.497) 3.758 13.551 ( -19.026 9.161 -32.121) 38.440 ======================= Grid point 838 (176/220) ======================= q-point: (-0.37 0.26 0.11) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 8.55e-05 Number of triplets: 3430 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 3.117 ( 5.350 0.758 3.896) 6.662 3.600 ( 7.389 -2.767 9.677) 12.486 4.993 ( -8.634 1.009 -10.450) 13.593 10.766 ( -0.499 -4.468 -8.022) 9.196 10.850 ( -6.881 3.816 -1.320) 7.979 13.590 ( -27.197 6.290 -22.862) 36.082 ======================= Grid point 839 (177/220) ======================= q-point: (-0.32 0.26 0.11) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 8.55e-05 Number of triplets: 3430 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 3.084 ( 6.817 -0.784 2.529) 7.313 3.543 ( 9.525 -6.585 6.658) 13.358 4.956 ( -5.795 -0.857 -10.432) 11.964 10.494 ( 4.522 -11.820 -14.065) 18.921 10.920 ( -2.054 -2.009 -1.342) 3.171 13.774 ( -32.260 2.109 -13.665) 35.099 ======================= Grid point 840 (178/220) ======================= q-point: (-0.26 0.26 0.11) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 8.55e-05 Number of triplets: 3430 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 3.005 ( 8.207 -2.178 1.551) 8.631 3.388 ( 10.848 -9.913 2.890) 14.977 4.871 ( -1.545 -2.962 -8.023) 8.690 10.120 ( 6.397 -14.759 -13.264) 20.849 10.813 ( 4.178 -10.915 -2.215) 11.895 14.034 ( -33.156 -1.667 -7.018) 33.931 ======================= Grid point 841 (179/220) ======================= q-point: (-0.21 0.26 0.11) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 8.55e-05 Number of triplets: 3430 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.887 ( 9.402 -3.427 0.960) 10.053 3.147 ( 11.768 -12.411 -0.118) 17.104 4.745 ( 3.551 -5.269 -4.151) 7.590 9.740 ( 7.851 -16.050 -8.021) 19.585 10.542 ( 9.120 -18.933 -1.823) 21.094 14.312 ( -31.140 -4.207 -2.733) 31.541 ======================= Grid point 842 (180/220) ======================= q-point: (-0.16 0.26 0.11) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 8.55e-05 Number of triplets: 1810 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.737 ( 10.280 -4.781 0.000) 11.338 2.854 ( 12.744 -13.602 -0.000) 18.639 4.577 ( 9.022 -7.641 0.000) 11.823 9.414 ( 9.253 -15.944 -0.000) 18.435 10.158 ( 12.689 -24.392 -0.000) 27.495 14.576 ( -27.735 -5.279 -0.000) 28.233 ======================= Grid point 853 (181/220) ======================= q-point: ( 0.42 0.32 0.11) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 8.55e-05 Number of triplets: 1810 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.832 ( -0.000 11.537 10.679) 15.721 2.844 ( -0.000 7.722 10.578) 13.096 4.634 ( -0.000 2.448 6.113) 6.585 9.214 ( -0.000 14.585 4.270) 15.197 9.755 ( -0.000 30.473 7.176) 31.307 13.611 ( 0.000 8.613 -39.967) 40.884 ======================= Grid point 854 (182/220) ======================= q-point: ( 0.47 0.32 0.11) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 8.55e-05 Number of triplets: 3430 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.984 ( 5.259 7.956 8.962) 13.087 3.150 ( -7.648 9.560 10.528) 16.147 4.711 ( -1.888 1.914 1.178) 2.935 9.488 ( -9.594 16.474 3.140) 19.321 10.189 ( -3.243 28.092 6.401) 28.994 13.270 ( -2.808 10.569 -42.002) 43.402 ======================= Grid point 855 (183/220) ======================= q-point: ( 0.53 0.32 0.11) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 8.55e-05 Number of triplets: 3430 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 3.100 ( 4.961 6.301 7.308) 10.850 3.448 ( -5.904 7.257 11.012) 14.450 4.749 ( -4.289 1.475 -3.942) 6.009 9.857 ( -16.034 16.689 2.403) 23.267 10.575 ( -4.584 19.482 4.873) 20.599 12.982 ( -7.273 13.039 -41.449) 44.056 ======================= Grid point 856 (184/220) ======================= q-point: ( 0.58 0.32 0.11) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 8.55e-05 Number of triplets: 3430 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 3.176 ( 5.392 4.633 5.607) 9.054 3.682 ( -1.824 3.139 11.769) 12.316 4.755 ( -6.899 1.478 -8.725) 11.221 10.257 ( -17.633 15.031 1.694) 23.232 10.801 ( -2.814 6.199 0.303) 6.815 12.830 ( -15.117 15.998 -35.084) 41.417 ======================= Grid point 857 (185/220) ======================= q-point: ( 0.63 0.32 0.11) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 8.55e-05 Number of triplets: 3430 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 3.207 ( 6.323 2.998 3.921) 8.022 3.812 ( 3.204 -2.422 11.314) 12.006 4.749 ( -8.852 2.097 -11.408) 14.591 10.604 ( -14.002 10.598 0.630) 17.571 10.776 ( 0.602 -4.887 -6.688) 8.305 12.911 ( -24.991 15.501 -22.798) 37.210 ======================= Grid point 858 (186/220) ======================= q-point: (-0.32 0.32 0.11) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 8.55e-05 Number of triplets: 3430 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 3.190 ( 7.461 1.457 2.376) 7.964 3.803 ( 7.075 -7.961 7.844) 13.228 4.752 ( -8.515 2.354 -9.775) 13.176 10.538 ( 3.521 -11.735 -9.534) 15.524 10.838 ( -8.054 4.898 -0.398) 9.434 13.195 ( -32.149 10.202 -11.641) 35.681 ======================= Grid point 859 (187/220) ======================= q-point: (-0.26 0.32 0.11) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 8.55e-05 Number of triplets: 3430 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 3.127 ( 8.514 0.040 1.073) 8.581 3.659 ( 9.037 -11.659 2.982) 15.050 4.768 ( -5.476 0.924 -5.002) 7.474 10.239 ( 5.166 -14.760 -6.668) 17.000 10.896 ( -1.456 -3.298 -0.643) 3.662 13.570 ( -34.940 3.986 -4.404) 35.441 ======================= Grid point 860 (188/220) ======================= q-point: (-0.21 0.32 0.11) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 8.55e-05 Number of triplets: 1810 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 3.025 ( 9.235 -1.381 0.000) 9.337 3.421 ( 10.303 -13.210 -0.000) 16.753 4.774 ( -1.139 -1.893 -0.000) 2.209 9.958 ( 6.454 -16.042 -0.000) 17.292 10.787 ( 4.438 -11.850 -0.000) 12.654 13.956 ( -34.147 -1.000 -0.000) 34.162 ======================= Grid point 873 (189/220) ======================= q-point: ( 0.47 0.37 0.11) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 8.55e-05 Number of triplets: 1810 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 3.043 ( -0.000 11.438 7.890) 13.896 3.066 ( -0.000 8.325 8.865) 12.161 4.706 ( -0.000 -0.554 0.592) 0.811 9.272 ( -0.000 15.471 1.166) 15.514 9.885 ( -0.000 32.712 4.745) 33.055 12.665 ( 0.000 8.196 -42.389) 43.174 ======================= Grid point 874 (190/220) ======================= q-point: ( 0.53 0.37 0.11) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 8.55e-05 Number of triplets: 3430 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 3.162 ( 7.131 8.853 6.633) 13.162 3.366 ( -10.152 9.786 8.493) 16.461 4.683 ( -0.707 -1.622 -3.156) 3.618 9.529 ( -10.016 17.384 0.713) 20.076 10.320 ( -3.704 28.218 5.829) 29.050 12.311 ( -2.876 10.984 -41.343) 42.874 ======================= Grid point 875 (191/220) ======================= q-point: ( 0.58 0.37 0.11) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 8.55e-05 Number of triplets: 3430 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 3.239 ( 6.942 7.236 4.904) 11.162 3.682 ( -9.394 7.731 9.579) 15.485 4.616 ( -1.848 -2.317 -7.265) 7.847 9.888 ( -16.355 17.462 0.600) 23.932 10.684 ( -4.093 13.867 5.395) 15.432 12.088 ( -9.062 18.065 -35.900) 41.198 ======================= Grid point 876 (192/220) ======================= q-point: ( 0.63 0.37 0.11) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 8.55e-05 Number of triplets: 3430 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 3.277 ( 7.265 5.509 3.138) 9.642 3.949 ( -4.811 2.443 11.900) 13.066 4.520 ( -4.654 -0.959 -11.661) 12.592 10.279 ( -17.441 15.481 0.452) 23.324 10.784 ( 0.172 -3.887 -1.393) 4.133 12.175 ( -20.170 24.892 -21.004) 38.309 ======================= Grid point 877 (193/220) ======================= q-point: (-0.32 0.37 0.11) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 8.55e-05 Number of triplets: 3430 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 3.270 ( 7.844 3.736 1.455) 8.809 4.053 ( 4.309 -7.861 8.811) 12.569 4.494 ( -10.423 4.926 -9.414) 14.884 10.609 ( -9.065 4.450 -0.149) 10.099 10.638 ( -1.879 -4.518 -3.892) 6.252 12.565 ( -29.036 20.120 -7.570) 36.128 ======================= Grid point 878 (194/220) ======================= q-point: (-0.26 0.37 0.11) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 8.55e-05 Number of triplets: 1810 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 3.218 ( 8.352 1.942 0.000) 8.575 3.907 ( 7.553 -11.750 -0.000) 13.968 4.622 ( -9.220 4.532 -0.000) 10.274 10.418 ( 4.120 -13.786 -0.000) 14.389 10.833 ( -7.840 4.620 -0.000) 9.100 13.065 ( -33.822 11.592 -0.000) 35.753 ======================= Grid point 893 (195/220) ======================= q-point: ( 0.53 0.42 0.11) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 8.55e-05 Number of triplets: 1810 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 3.187 ( 0.000 11.420 4.847) 12.406 3.239 ( -0.000 9.787 6.255) 11.614 4.681 ( -0.000 -3.343 -2.245) 4.026 9.279 ( 0.000 16.207 -0.313) 16.210 9.991 ( -0.000 36.247 5.023) 36.593 11.765 ( -0.000 5.014 -35.477) 35.830 ======================= Grid point 894 (196/220) ======================= q-point: ( 0.58 0.42 0.11) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 8.55e-05 Number of triplets: 3430 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 3.278 ( 8.353 9.823 3.516) 13.366 3.527 ( -12.453 11.031 5.423) 17.497 4.595 ( 0.677 -5.154 -3.902) 6.500 9.532 ( -10.331 18.048 -0.159) 20.796 10.485 ( -4.614 29.672 9.492) 31.493 11.467 ( -2.318 9.109 -31.891) 33.247 ======================= Grid point 895 (197/220) ======================= q-point: ( 0.63 0.42 0.11) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 8.55e-05 Number of triplets: 3430 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 3.316 ( 8.121 8.003 1.738) 11.533 3.861 ( -13.861 10.531 5.225) 18.175 4.461 ( 1.908 -7.067 -4.940) 8.831 9.894 ( -16.542 17.940 0.042) 24.403 10.837 ( -0.908 0.084 7.412) 7.468 11.436 ( -13.030 31.064 -19.355) 38.851 ======================= Grid point 896 (198/220) ======================= q-point: (-0.32 0.42 0.11) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 8.55e-05 Number of triplets: 1810 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 3.313 ( 7.997 5.945 0.000) 9.965 4.182 ( -14.358 9.867 -0.000) 17.421 4.287 ( 4.549 -9.597 -0.000) 10.621 10.284 ( -17.384 15.712 -0.000) 23.432 10.763 ( 2.345 -10.247 -0.000) 10.512 11.932 ( -23.127 30.616 0.000) 38.369 ======================= Grid point 913 (199/220) ======================= q-point: ( 0.58 0.47 0.11) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 8.55e-05 Number of triplets: 1810 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 3.261 ( 0.000 11.424 1.635) 11.541 3.339 ( -0.000 11.245 2.361) 11.491 4.633 ( -0.000 -5.380 -1.446) 5.571 9.270 ( 0.000 16.629 -0.304) 16.632 10.110 ( -0.000 43.440 4.394) 43.662 11.152 ( -0.000 -2.369 -16.157) 16.330 ======================= Grid point 914 (200/220) ======================= q-point: (-0.37 -0.53 0.11) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 8.55e-05 Number of triplets: 1810 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 3.318 ( 8.712 10.201 0.000) 13.415 3.592 ( -13.533 12.125 -0.000) 18.170 4.544 ( 1.495 -7.048 -0.000) 7.204 9.529 ( -10.453 18.294 0.000) 21.070 10.701 ( -7.876 45.019 0.000) 45.702 10.988 ( 0.824 -6.542 -0.000) 6.594 ======================= Grid point 1219 (201/220) ======================= q-point: ( 0.47 0.32 0.16) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 8.55e-05 Number of triplets: 1810 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.972 ( -0.000 3.667 10.466) 11.090 3.118 ( -0.000 13.332 10.498) 16.969 4.707 ( -0.000 3.570 2.531) 4.376 9.579 ( -0.000 17.050 5.297) 17.854 10.386 ( -0.000 23.584 7.684) 24.804 13.824 ( 0.000 9.091 -38.090) 39.160 ======================= Grid point 1220 (202/220) ======================= q-point: ( 0.53 0.32 0.16) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 8.55e-05 Number of triplets: 3430 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 3.104 ( 2.604 2.642 9.594) 10.287 3.391 ( -1.567 11.670 9.786) 15.310 4.756 ( -3.455 1.678 -2.404) 4.531 9.875 ( -8.187 17.116 4.159) 19.424 10.689 ( -1.639 15.503 4.203) 16.146 13.503 ( -3.567 8.415 -39.203) 40.255 ======================= Grid point 1221 (203/220) ======================= q-point: ( 0.58 0.32 0.16) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 8.55e-05 Number of triplets: 3430 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 3.193 ( 3.867 1.718 8.227) 9.252 3.617 ( 1.231 8.058 9.497) 12.515 4.773 ( -7.165 0.343 -6.952) 9.990 10.227 ( -13.107 15.468 3.169) 20.521 10.846 ( -1.598 4.990 -1.082) 5.351 13.227 ( -9.389 6.440 -36.438) 38.175 ======================= Grid point 1222 (204/220) ======================= q-point: ( 0.63 0.32 0.16) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 8.55e-05 Number of triplets: 3430 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 3.239 ( 5.194 0.597 6.697) 8.496 3.746 ( 5.407 2.930 8.429) 10.434 4.774 ( -9.930 -0.065 -9.957) 14.063 10.563 ( -12.747 11.405 1.700) 17.189 10.806 ( -0.300 -4.622 -7.764) 9.041 13.061 ( -18.258 2.566 -28.629) 34.052 ======================= Grid point 1239 (205/220) ======================= q-point: ( 0.53 0.37 0.16) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 8.55e-05 Number of triplets: 1810 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 3.205 ( 0.000 3.829 9.981) 10.690 3.326 ( -0.000 13.194 7.820) 15.338 4.700 ( -0.000 -0.146 -2.837) 2.840 9.660 ( 0.000 18.131 2.107) 18.253 10.522 ( -0.000 21.433 4.851) 21.975 12.902 ( -0.000 11.876 -42.086) 43.730 ======================= Grid point 1240 (206/220) ======================= q-point: ( 0.58 0.37 0.16) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 8.55e-05 Number of triplets: 3430 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 3.313 ( 5.643 3.722 8.625) 10.958 3.590 ( -4.979 10.515 7.959) 14.096 4.646 ( -2.460 -1.815 -6.937) 7.581 9.937 ( -8.425 18.073 1.560) 20.001 10.749 ( -1.360 9.500 1.525) 9.718 12.610 ( -4.593 13.345 -37.866) 40.411 ======================= Grid point 1241 (207/220) ======================= q-point: ( 0.63 0.37 0.16) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 8.55e-05 Number of triplets: 3430 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 3.366 ( 7.295 3.271 6.721) 10.445 3.824 ( -2.230 5.270 9.024) 10.685 4.569 ( -6.086 -1.855 -10.732) 12.476 10.273 ( -13.052 15.998 1.169) 20.680 10.776 ( -0.391 -3.523 -4.672) 5.865 12.482 ( -12.423 12.835 -27.350) 32.666 ======================= Grid point 1242 (208/220) ======================= q-point: (-0.32 0.37 0.16) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 8.55e-05 Number of triplets: 3430 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 3.373 ( 8.555 2.436 4.690) 10.056 3.928 ( 3.688 -3.550 7.616) 9.176 4.530 ( -10.359 1.451 -10.785) 15.024 10.567 ( -5.478 0.152 -3.150) 6.320 10.620 ( -5.498 -0.376 -5.095) 7.505 12.557 ( -22.410 7.127 -15.034) 27.911 ======================= Grid point 1243 (209/220) ======================= q-point: (-0.26 0.37 0.16) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 8.55e-05 Number of triplets: 3430 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 3.333 ( 9.610 1.435 2.506) 10.035 3.835 ( 6.576 -10.716 2.226) 12.769 4.591 ( -9.947 3.321 -5.015) 11.624 10.322 ( 2.347 -15.592 -6.501) 17.055 10.797 ( -6.960 3.904 -0.289) 7.986 12.789 ( -31.843 -0.185 -5.857) 32.377 ======================= Grid point 1244 (210/220) ======================= q-point: (-0.21 0.37 0.16) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 8.55e-05 Number of triplets: 1810 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 3.244 ( 10.115 0.051 0.000) 10.115 3.625 ( 7.702 -13.045 -0.000) 15.149 4.687 ( -6.400 1.412 -0.000) 6.553 10.065 ( 3.136 -17.152 -0.000) 17.437 10.826 ( -0.695 -6.018 -0.000) 6.058 13.123 ( -37.753 -5.423 -0.000) 38.141 ======================= Grid point 1259 (211/220) ======================= q-point: ( 0.58 0.42 0.16) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 8.55e-05 Number of triplets: 1810 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 3.416 ( 0.000 5.444 8.361) 9.977 3.469 ( -0.000 13.126 4.824) 13.985 4.598 ( -0.000 -3.998 -5.621) 6.897 9.685 ( 0.000 19.012 0.360) 19.015 10.634 ( -0.000 17.085 5.825) 18.051 11.992 ( -0.000 15.409 -36.824) 39.918 ======================= Grid point 1260 (212/220) ======================= q-point: ( 0.63 0.42 0.16) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 8.55e-05 Number of triplets: 3430 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 3.476 ( 9.926 6.755 5.336) 13.138 3.755 ( -10.684 9.441 6.522) 15.678 4.468 ( -0.658 -5.932 -7.967) 9.954 9.956 ( -8.661 18.752 0.332) 20.659 10.777 ( -0.434 -1.123 1.157) 1.670 11.882 ( -6.096 22.327 -24.505) 33.707 ======================= Grid point 1261 (213/220) ======================= q-point: ( 0.68 0.42 0.16) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 8.55e-05 Number of triplets: 3430 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 3.477 ( 10.459 5.764 2.717) 12.247 4.038 ( -7.548 3.631 9.866) 12.942 4.311 ( -3.388 -4.524 -11.321) 12.653 10.288 ( -13.119 16.345 0.290) 20.961 10.672 ( 0.984 -11.431 -3.253) 11.925 12.058 ( -14.898 19.033 -9.445) 25.950 ======================= Grid point 1262 (214/220) ======================= q-point: (-0.26 0.42 0.16) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 8.55e-05 Number of triplets: 1810 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 3.430 ( 10.404 4.004 0.000) 11.148 4.046 ( 4.660 -11.616 -0.000) 12.515 4.370 ( -12.761 6.831 -0.000) 14.474 10.482 ( 1.758 -14.582 -0.000) 14.688 10.597 ( -12.057 11.477 -0.000) 16.646 12.389 ( -23.934 8.960 -0.000) 25.556 ======================= Grid point 1279 (215/220) ======================= q-point: ( 0.63 0.47 0.16) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 8.55e-05 Number of triplets: 1810 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 3.543 ( 0.000 13.097 1.631) 13.198 3.561 ( -0.000 7.976 3.807) 8.838 4.485 ( -0.000 -7.629 -3.300) 8.312 9.686 ( 0.000 19.511 -0.058) 19.511 10.818 ( -0.000 5.687 10.527) 11.965 11.301 ( -0.000 25.873 -22.646) 34.384 ======================= Grid point 1280 (216/220) ======================= q-point: (-0.32 -0.53 0.16) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 8.55e-05 Number of triplets: 1810 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 3.538 ( 11.872 8.590 0.000) 14.654 3.847 ( -14.693 10.456 -0.000) 18.033 4.356 ( 1.534 -9.520 -0.000) 9.642 9.959 ( -8.774 19.004 0.000) 20.932 10.795 ( 0.654 -10.615 -0.000) 10.635 11.588 ( -7.388 31.045 0.000) 31.912 ======================= Grid point 1626 (217/220) ======================= q-point: ( 0.63 0.42 0.21) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 8.55e-05 Number of triplets: 1810 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 3.478 ( 0.000 0.110 10.327) 10.328 3.767 ( -0.000 12.934 4.758) 13.781 4.499 ( -0.000 -4.853 -9.668) 10.817 10.110 ( 0.000 18.032 1.081) 18.065 10.770 ( -0.000 -2.672 -3.889) 4.718 12.344 ( -0.000 11.624 -28.893) 31.143 ======================= Grid point 1627 (218/220) ======================= q-point: ( 0.68 0.42 0.21) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 8.55e-05 Number of triplets: 3430 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 3.551 ( 5.834 -0.263 9.112) 10.823 3.960 ( -0.552 8.217 4.793) 9.529 4.337 ( -5.148 -5.095 -11.823) 13.865 10.355 ( -6.425 16.109 0.782) 17.361 10.612 ( 0.173 -11.585 -8.125) 14.151 12.221 ( -7.261 4.885 -17.142) 19.246 ======================= Grid point 1646 (219/220) ======================= q-point: ( 0.68 0.47 0.21) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 8.55e-05 Number of triplets: 1810 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 3.685 ( 0.000 2.759 6.604) 7.157 3.839 ( -0.000 12.875 1.608) 12.976 4.293 ( -0.000 -9.232 -6.812) 11.473 10.123 ( 0.000 18.525 0.203) 18.526 10.682 ( -0.000 -11.437 -2.774) 11.768 11.893 ( -0.000 18.473 -10.176) 21.090 ======================= Grid point 1647 (220/220) ======================= q-point: (-0.26 0.47 0.21) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 8.55e-05 Number of triplets: 1810 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 3.679 ( 10.534 3.408 0.000) 11.072 4.075 ( -11.830 9.884 -0.000) 15.416 4.117 ( 1.574 -11.542 -0.000) 11.649 10.364 ( -6.518 16.370 0.000) 17.620 10.505 ( 0.446 -15.021 -0.000) 15.028 12.029 ( -7.794 6.980 -0.000) 10.463 =================== 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 3/41154 10.0 3375.326 3375.326 3375.326 -0.000 -0.000 -0.000 3/41154 20.0 1686.006 1686.006 1686.006 0.000 0.000 -0.000 3/41154 30.0 810.573 810.573 810.573 0.000 0.000 -0.000 3/41154 40.0 466.343 466.343 466.343 0.000 0.000 -0.000 3/41154 50.0 326.540 326.540 326.540 0.000 0.000 -0.000 3/41154 60.0 254.754 254.754 254.754 0.000 0.000 -0.000 3/41154 70.0 208.853 208.853 208.853 0.000 0.000 -0.000 3/41154 80.0 175.222 175.222 175.222 0.000 0.000 -0.000 3/41154 90.0 149.047 149.047 149.047 0.000 0.000 -0.000 3/41154 100.0 128.243 128.243 128.243 0.000 0.000 -0.000 3/41154 110.0 111.581 111.581 111.581 0.000 0.000 -0.000 3/41154 120.0 98.158 98.158 98.158 0.000 0.000 -0.000 3/41154 130.0 87.264 87.264 87.264 0.000 0.000 -0.000 3/41154 140.0 78.341 78.341 78.341 0.000 0.000 -0.000 3/41154 150.0 70.960 70.960 70.960 0.000 0.000 -0.000 3/41154 160.0 64.789 64.789 64.789 0.000 0.000 -0.000 3/41154 170.0 59.576 59.576 59.576 0.000 0.000 -0.000 3/41154 180.0 55.129 55.129 55.129 0.000 0.000 -0.000 3/41154 190.0 51.298 51.298 51.298 0.000 0.000 -0.000 3/41154 200.0 47.971 47.971 47.971 0.000 0.000 -0.000 3/41154 210.0 45.056 45.056 45.056 0.000 0.000 -0.000 3/41154 220.0 42.483 42.483 42.483 0.000 0.000 -0.000 3/41154 230.0 40.197 40.197 40.197 0.000 0.000 -0.000 3/41154 240.0 38.154 38.154 38.154 0.000 0.000 -0.000 3/41154 250.0 36.315 36.315 36.315 0.000 0.000 -0.000 3/41154 260.0 34.653 34.653 34.653 0.000 0.000 -0.000 3/41154 270.0 33.144 33.144 33.144 0.000 0.000 -0.000 3/41154 280.0 31.766 31.766 31.766 0.000 0.000 -0.000 3/41154 290.0 30.503 30.503 30.503 0.000 0.000 -0.000 3/41154 300.0 29.342 29.342 29.342 0.000 0.000 -0.000 3/41154 310.0 28.269 28.269 28.269 0.000 0.000 -0.000 3/41154 320.0 27.277 27.277 27.277 0.000 0.000 -0.000 3/41154 330.0 26.355 26.355 26.355 0.000 0.000 -0.000 3/41154 340.0 25.496 25.496 25.496 0.000 0.000 -0.000 3/41154 350.0 24.694 24.694 24.694 0.000 0.000 -0.000 3/41154 360.0 23.943 23.943 23.943 0.000 0.000 -0.000 3/41154 370.0 23.238 23.238 23.238 0.000 0.000 -0.000 3/41154 380.0 22.576 22.576 22.576 0.000 0.000 -0.000 3/41154 390.0 21.952 21.952 21.952 0.000 0.000 -0.000 3/41154 400.0 21.363 21.363 21.363 0.000 0.000 -0.000 3/41154 410.0 20.806 20.806 20.806 0.000 0.000 -0.000 3/41154 420.0 20.279 20.279 20.279 0.000 0.000 -0.000 3/41154 430.0 19.779 19.779 19.779 0.000 0.000 -0.000 3/41154 440.0 19.303 19.303 19.303 0.000 0.000 -0.000 3/41154 450.0 18.851 18.851 18.851 0.000 0.000 -0.000 3/41154 460.0 18.421 18.421 18.421 0.000 0.000 -0.000 3/41154 470.0 18.010 18.010 18.010 0.000 0.000 -0.000 3/41154 480.0 17.618 17.618 17.618 0.000 0.000 -0.000 3/41154 490.0 17.244 17.244 17.244 0.000 0.000 -0.000 3/41154 500.0 16.885 16.885 16.885 0.000 0.000 -0.000 3/41154 510.0 16.542 16.542 16.542 0.000 0.000 -0.000 3/41154 520.0 16.212 16.212 16.212 0.000 0.000 -0.000 3/41154 530.0 15.896 15.896 15.896 0.000 0.000 -0.000 3/41154 540.0 15.593 15.593 15.593 0.000 0.000 -0.000 3/41154 550.0 15.301 15.301 15.301 0.000 0.000 -0.000 3/41154 560.0 15.020 15.020 15.020 0.000 0.000 -0.000 3/41154 570.0 14.750 14.750 14.750 0.000 0.000 -0.000 3/41154 580.0 14.489 14.489 14.489 0.000 0.000 -0.000 3/41154 590.0 14.238 14.238 14.238 0.000 0.000 -0.000 3/41154 600.0 13.996 13.996 13.996 0.000 0.000 -0.000 3/41154 610.0 13.761 13.761 13.761 0.000 0.000 -0.000 3/41154 620.0 13.535 13.535 13.535 0.000 0.000 -0.000 3/41154 630.0 13.316 13.316 13.316 0.000 0.000 -0.000 3/41154 640.0 13.105 13.105 13.105 0.000 0.000 -0.000 3/41154 650.0 12.900 12.900 12.900 0.000 0.000 -0.000 3/41154 660.0 12.702 12.702 12.702 0.000 0.000 -0.000 3/41154 670.0 12.510 12.510 12.510 0.000 0.000 -0.000 3/41154 680.0 12.323 12.323 12.323 0.000 0.000 -0.000 3/41154 690.0 12.142 12.142 12.142 0.000 0.000 -0.000 3/41154 700.0 11.967 11.967 11.967 0.000 0.000 -0.000 3/41154 710.0 11.797 11.797 11.797 0.000 0.000 -0.000 3/41154 720.0 11.631 11.631 11.631 0.000 0.000 -0.000 3/41154 730.0 11.470 11.470 11.470 0.000 0.000 -0.000 3/41154 740.0 11.314 11.314 11.314 0.000 0.000 -0.000 3/41154 750.0 11.162 11.162 11.162 0.000 0.000 -0.000 3/41154 760.0 11.014 11.014 11.014 0.000 0.000 -0.000 3/41154 770.0 10.870 10.870 10.870 0.000 0.000 -0.000 3/41154 780.0 10.730 10.730 10.730 0.000 0.000 -0.000 3/41154 790.0 10.593 10.593 10.593 0.000 0.000 -0.000 3/41154 800.0 10.460 10.460 10.460 0.000 0.000 -0.000 3/41154 810.0 10.331 10.331 10.331 0.000 0.000 -0.000 3/41154 820.0 10.204 10.204 10.204 0.000 0.000 -0.000 3/41154 830.0 10.081 10.081 10.081 0.000 0.000 -0.000 3/41154 840.0 9.960 9.960 9.960 0.000 0.000 -0.000 3/41154 850.0 9.843 9.843 9.843 0.000 0.000 -0.000 3/41154 860.0 9.728 9.728 9.728 0.000 0.000 -0.000 3/41154 870.0 9.616 9.616 9.616 0.000 0.000 -0.000 3/41154 880.0 9.507 9.507 9.507 0.000 0.000 -0.000 3/41154 890.0 9.400 9.400 9.400 0.000 0.000 -0.000 3/41154 900.0 9.295 9.295 9.295 0.000 0.000 -0.000 3/41154 910.0 9.193 9.193 9.193 0.000 0.000 -0.000 3/41154 920.0 9.093 9.093 9.093 0.000 0.000 -0.000 3/41154 930.0 8.995 8.995 8.995 0.000 0.000 -0.000 3/41154 940.0 8.900 8.900 8.900 0.000 0.000 -0.000 3/41154 950.0 8.806 8.806 8.806 0.000 0.000 -0.000 3/41154 960.0 8.714 8.714 8.714 0.000 0.000 -0.000 3/41154 970.0 8.625 8.625 8.625 0.000 0.000 -0.000 3/41154 980.0 8.537 8.537 8.537 0.000 0.000 -0.000 3/41154 990.0 8.451 8.451 8.451 0.000 0.000 -0.000 3/41154 1000.0 8.366 8.366 8.366 0.000 0.000 -0.000 3/41154 Thermal conductivity related properties were written into "kappa-m191919.hdf5". Summary of calculation was written in "phono3py.yaml". -------------------------[time 2026-01-07 18:45:52]------------------------- _ ___ _ __ __| | / _ \ '_ \ / _` | | __/ | | | (_| | \___|_| |_|\__,_|