----------------------------- ------- calculate fc2 ------- ----------------------------- _ _ __ | |__ ___ _ __ ___ _ __ _ _ | '_ \| '_ \ / _ \| '_ \ / _ \ | '_ \| | | | | |_) | | | | (_) | | | | (_) || |_) | |_| | | .__/|_| |_|\___/|_| |_|\___(_) .__/ \__, | |_| |_| |___/ 2.47.1 -------------------------[time 2026-01-07 19:01:49]------------------------- Compiled with OpenMP support (max 128 threads). Running in phonopy.load mode. Python version 3.14.2 Spglib version 2.6.1 Crystal structure was read from "phonopy_mlp_eval_fc2_dataset.yaml.xz". Unit of length: angstrom Settings: Supercell: [2 2 2] Primitive matrix: [0. 0.5 0.5] [0.5 0. 0.5] [0.5 0.5 0. ] Spacegroup: F-43m (216) Number of symmetry operations in supercell: 768 ------------------------------ primitive cell ------------------------------ Lattice vectors: a 0.000000000000000 2.279496510000000 2.279496510000000 b 2.279496510000000 0.000000000000000 2.279496510000000 c 2.279496510000000 2.279496510000000 0.000000000000000 Atomic positions (fractional): *1 Zn 0.00000000000000 0.00000000000000 0.00000000000000 65.380 *2 O 0.75000000000000 0.75000000000000 0.75000000000000 15.999 -------------------------------- unit cell --------------------------------- Lattice vectors: a 4.558993020000000 0.000000000000000 0.000000000000000 b 0.000000000000000 4.558993020000000 0.000000000000000 c 0.000000000000000 0.000000000000000 4.558993020000000 Atomic positions (fractional): *1 Zn 0.00000000000000 0.00000000000000 0.00000000000000 65.380 > 1 2 Zn 0.00000000000000 0.50000000000000 0.50000000000000 65.380 > 1 3 Zn 0.50000000000000 0.00000000000000 0.50000000000000 65.380 > 1 4 Zn 0.50000000000000 0.50000000000000 0.00000000000000 65.380 > 1 *5 O 0.25000000000000 0.25000000000000 0.75000000000000 15.999 > 2 6 O 0.25000000000000 0.75000000000000 0.25000000000000 15.999 > 2 7 O 0.75000000000000 0.25000000000000 0.25000000000000 15.999 > 2 8 O 0.75000000000000 0.75000000000000 0.75000000000000 15.999 > 2 -------------------------------- super cell -------------------------------- Lattice vectors: a 9.117986040000000 0.000000000000000 0.000000000000000 b 0.000000000000000 9.117986040000000 0.000000000000000 c 0.000000000000000 0.000000000000000 9.117986040000000 Atomic positions (fractional): *1 Zn 0.00000000000000 0.00000000000000 0.00000000000000 65.380 > 1 2 Zn 0.50000000000000 0.00000000000000 0.00000000000000 65.380 > 1 3 Zn 0.00000000000000 0.50000000000000 0.00000000000000 65.380 > 1 4 Zn 0.50000000000000 0.50000000000000 0.00000000000000 65.380 > 1 5 Zn 0.00000000000000 0.00000000000000 0.50000000000000 65.380 > 1 6 Zn 0.50000000000000 0.00000000000000 0.50000000000000 65.380 > 1 7 Zn 0.00000000000000 0.50000000000000 0.50000000000000 65.380 > 1 8 Zn 0.50000000000000 0.50000000000000 0.50000000000000 65.380 > 1 9 Zn 0.00000000000000 0.25000000000000 0.25000000000000 65.380 > 1 10 Zn 0.50000000000000 0.25000000000000 0.25000000000000 65.380 > 1 11 Zn 0.00000000000000 0.75000000000000 0.25000000000000 65.380 > 1 12 Zn 0.50000000000000 0.75000000000000 0.25000000000000 65.380 > 1 13 Zn 0.00000000000000 0.25000000000000 0.75000000000000 65.380 > 1 14 Zn 0.50000000000000 0.25000000000000 0.75000000000000 65.380 > 1 15 Zn 0.00000000000000 0.75000000000000 0.75000000000000 65.380 > 1 16 Zn 0.50000000000000 0.75000000000000 0.75000000000000 65.380 > 1 17 Zn 0.25000000000000 0.00000000000000 0.25000000000000 65.380 > 1 18 Zn 0.75000000000000 0.00000000000000 0.25000000000000 65.380 > 1 19 Zn 0.25000000000000 0.50000000000000 0.25000000000000 65.380 > 1 20 Zn 0.75000000000000 0.50000000000000 0.25000000000000 65.380 > 1 21 Zn 0.25000000000000 0.00000000000000 0.75000000000000 65.380 > 1 22 Zn 0.75000000000000 0.00000000000000 0.75000000000000 65.380 > 1 23 Zn 0.25000000000000 0.50000000000000 0.75000000000000 65.380 > 1 24 Zn 0.75000000000000 0.50000000000000 0.75000000000000 65.380 > 1 25 Zn 0.25000000000000 0.25000000000000 0.00000000000000 65.380 > 1 26 Zn 0.75000000000000 0.25000000000000 0.00000000000000 65.380 > 1 27 Zn 0.25000000000000 0.75000000000000 0.00000000000000 65.380 > 1 28 Zn 0.75000000000000 0.75000000000000 0.00000000000000 65.380 > 1 29 Zn 0.25000000000000 0.25000000000000 0.50000000000000 65.380 > 1 30 Zn 0.75000000000000 0.25000000000000 0.50000000000000 65.380 > 1 31 Zn 0.25000000000000 0.75000000000000 0.50000000000000 65.380 > 1 32 Zn 0.75000000000000 0.75000000000000 0.50000000000000 65.380 > 1 *33 O 0.12500000000000 0.12500000000000 0.37500000000000 15.999 > 2 34 O 0.62500000000000 0.12500000000000 0.37500000000000 15.999 > 2 35 O 0.12500000000000 0.62500000000000 0.37500000000000 15.999 > 2 36 O 0.62500000000000 0.62500000000000 0.37500000000000 15.999 > 2 37 O 0.12500000000000 0.12500000000000 0.87500000000000 15.999 > 2 38 O 0.62500000000000 0.12500000000000 0.87500000000000 15.999 > 2 39 O 0.12500000000000 0.62500000000000 0.87500000000000 15.999 > 2 40 O 0.62500000000000 0.62500000000000 0.87500000000000 15.999 > 2 41 O 0.12500000000000 0.37500000000000 0.12500000000000 15.999 > 2 42 O 0.62500000000000 0.37500000000000 0.12500000000000 15.999 > 2 43 O 0.12500000000000 0.87500000000000 0.12500000000000 15.999 > 2 44 O 0.62500000000000 0.87500000000000 0.12500000000000 15.999 > 2 45 O 0.12500000000000 0.37500000000000 0.62500000000000 15.999 > 2 46 O 0.62500000000000 0.37500000000000 0.62500000000000 15.999 > 2 47 O 0.12500000000000 0.87500000000000 0.62500000000000 15.999 > 2 48 O 0.62500000000000 0.87500000000000 0.62500000000000 15.999 > 2 49 O 0.37500000000000 0.12500000000000 0.12500000000000 15.999 > 2 50 O 0.87500000000000 0.12500000000000 0.12500000000000 15.999 > 2 51 O 0.37500000000000 0.62500000000000 0.12500000000000 15.999 > 2 52 O 0.87500000000000 0.62500000000000 0.12500000000000 15.999 > 2 53 O 0.37500000000000 0.12500000000000 0.62500000000000 15.999 > 2 54 O 0.87500000000000 0.12500000000000 0.62500000000000 15.999 > 2 55 O 0.37500000000000 0.62500000000000 0.62500000000000 15.999 > 2 56 O 0.87500000000000 0.62500000000000 0.62500000000000 15.999 > 2 57 O 0.37500000000000 0.37500000000000 0.37500000000000 15.999 > 2 58 O 0.87500000000000 0.37500000000000 0.37500000000000 15.999 > 2 59 O 0.37500000000000 0.87500000000000 0.37500000000000 15.999 > 2 60 O 0.87500000000000 0.87500000000000 0.37500000000000 15.999 > 2 61 O 0.37500000000000 0.37500000000000 0.87500000000000 15.999 > 2 62 O 0.87500000000000 0.37500000000000 0.87500000000000 15.999 > 2 63 O 0.37500000000000 0.87500000000000 0.87500000000000 15.999 > 2 64 O 0.87500000000000 0.87500000000000 0.87500000000000 15.999 > 2 ---------------------------------------------------------------------------- NAC parameters were read from "phonopy_mlp_eval_fc2_dataset.yaml.xz". --------------------------- Dielectric constant ---------------------------- 6.4261854 0.0000000 0.0000000 0.0000000 6.4261854 0.0000000 0.0000000 0.0000000 6.4261854 -------------------------- Born effective charges -------------------------- 1 Zn 2.1536386 0.0000000 0.0000000 0.0000000 2.1536386 0.0000000 0.0000000 0.0000000 2.1536386 2 O -2.1536386 0.0000000 0.0000000 0.0000000 -2.1536386 0.0000000 0.0000000 0.0000000 -2.1536386 ---------------------------------------------------------------------------- Displacement-force dataset was read from "phonopy_mlp_eval_fc2_dataset.yaml.xz". -------------------------------- Symfc start ------------------------------- Symfc version 1.5.4 (https://github.com/symfc/symfc) Citation: A. Seko and A. Togo, Phys. Rev. B, 110, 214302 (2024) Computing [2] order force constants. Permutation basis: 192/192 Permutation basis: 852/852 Construct permutation basis matrix. Finding block diagonal structure in projector. Using scipy connected_components. Rank of projector: 42 Number of blocks in projector: 42 Finding block diagonal structure in projector. Using scipy connected_components. Number of blocks in projector (Sum rule): 2 --- Eigsh_solver_block: 1 / 2 --- Block_size: 26 Use standard eigh solver. --- Eigsh_solver_block: 2 / 2 --- Block_size: 16 Use standard eigh solver. Tree of FC basis block matrices: - (42, 40), data: False |-- (16, 16), data: True |-- (26, 24), data: True ----- Solver_atoms: 1 -- 64 / 64 Time (Solver_compr_matrix_reshape): 0.002 Solver_block: 80 / 80 - Time: 0.009 Solver: Calculate X.T @ X and X.T @ y (disp @ compr @ eigvecs).T @ (disp @ compr @ eigvecs): 0.011 --------------------------------- Symfc end -------------------------------- Max drift of force constants: 0.00000000 (xx) 0.00000000 (xx) Permutation basis: 192/192 Permutation basis: 852/852 Construct permutation basis matrix. Finding block diagonal structure in projector. Using scipy connected_components. Rank of projector: 42 Number of blocks in projector: 42 Finding block diagonal structure in projector. Using scipy connected_components. Number of blocks in projector (Sum rule): 2 --- Eigsh_solver_block: 1 / 2 --- Block_size: 26 Use standard eigh solver. --- Eigsh_solver_block: 2 / 2 --- Block_size: 16 Use standard eigh solver. Tree of FC basis block matrices: - (42, 40), data: False |-- (16, 16), data: True |-- (26, 24), data: True Max drift after symmetrization by symfc projector: -0.00000000 (yy) -0.00000000 (yy) Force constants are written into "force_constants.hdf5". ---------------------------------------------------------------------------- One of the following run modes may be specified for phonon calculations. - Mesh sampling (MESH, --mesh) - Q-points (QPOINTS, --qpoints) - Band structure (BAND, --band) - Animation (ANIME, --anime) - Modulation (MODULATION, --modulation) - Characters of Irreps (IRREPS, --irreps) - Create displacements (CREATE_DISPLACEMENTS, -d) ---------------------------------------------------------------------------- Summary of calculation was written in "phonopy.yaml". -------------------------[time 2026-01-07 19:01:51]------------------------- _ ___ _ __ __| | / _ \ '_ \ / _` | | __/ | | | (_| | \___|_| |_|\__,_| ---------------------------- ------ calculate fc3 ------- ---------------------------- _ _____ _ __ | |__ ___ _ __ ___|___ / _ __ _ _ | '_ \| '_ \ / _ \| '_ \ / _ \ |_ \| '_ \| | | | | |_) | | | | (_) | | | | (_) |__) | |_) | |_| | | .__/|_| |_|\___/|_| |_|\___/____/| .__/ \__, | |_| |_| |___/ 3.23.0 -------------------------[time 2026-01-07 19:01:52]------------------------- Compiled with OpenMP support (max 128 threads). Running in phono3py.load mode. Python version 3.14.2 Spglib version 2.6.1 ----------------------------- General settings ----------------------------- Run mode: force constants HDF5 data compression filter: gzip Crystal structure was read from "phono3py_mlp_eval_fc3_disp.yaml.xz". Supercell (dim): [2 2 2] Primitive matrix: [0. 0.5 0.5] [0.5 0. 0.5] [0.5 0.5 0. ] Spacegroup: F-43m (216) ------------------------------ primitive cell ------------------------------ Lattice vectors: a 0.000000000000000 2.279496510000000 2.279496510000000 b 2.279496510000000 0.000000000000000 2.279496510000000 c 2.279496510000000 2.279496510000000 0.000000000000000 Atomic positions (fractional): 1 Zn 0.00000000000000 0.00000000000000 0.00000000000000 65.380 2 O 0.75000000000000 0.75000000000000 0.75000000000000 15.999 -------------------------------- supercell --------------------------------- Lattice vectors: a 9.117986040000000 0.000000000000000 0.000000000000000 b 0.000000000000000 9.117986040000000 0.000000000000000 c 0.000000000000000 0.000000000000000 9.117986040000000 Atomic positions (fractional): 1 Zn 0.00000000000000 0.00000000000000 0.00000000000000 65.380 > 1 2 Zn 0.50000000000000 0.00000000000000 0.00000000000000 65.380 > 1 3 Zn 0.00000000000000 0.50000000000000 0.00000000000000 65.380 > 1 4 Zn 0.50000000000000 0.50000000000000 0.00000000000000 65.380 > 1 5 Zn 0.00000000000000 0.00000000000000 0.50000000000000 65.380 > 1 6 Zn 0.50000000000000 0.00000000000000 0.50000000000000 65.380 > 1 7 Zn 0.00000000000000 0.50000000000000 0.50000000000000 65.380 > 1 8 Zn 0.50000000000000 0.50000000000000 0.50000000000000 65.380 > 1 9 Zn 0.00000000000000 0.25000000000000 0.25000000000000 65.380 > 1 10 Zn 0.50000000000000 0.25000000000000 0.25000000000000 65.380 > 1 11 Zn 0.00000000000000 0.75000000000000 0.25000000000000 65.380 > 1 12 Zn 0.50000000000000 0.75000000000000 0.25000000000000 65.380 > 1 13 Zn 0.00000000000000 0.25000000000000 0.75000000000000 65.380 > 1 14 Zn 0.50000000000000 0.25000000000000 0.75000000000000 65.380 > 1 15 Zn 0.00000000000000 0.75000000000000 0.75000000000000 65.380 > 1 16 Zn 0.50000000000000 0.75000000000000 0.75000000000000 65.380 > 1 17 Zn 0.25000000000000 0.00000000000000 0.25000000000000 65.380 > 1 18 Zn 0.75000000000000 0.00000000000000 0.25000000000000 65.380 > 1 19 Zn 0.25000000000000 0.50000000000000 0.25000000000000 65.380 > 1 20 Zn 0.75000000000000 0.50000000000000 0.25000000000000 65.380 > 1 21 Zn 0.25000000000000 0.00000000000000 0.75000000000000 65.380 > 1 22 Zn 0.75000000000000 0.00000000000000 0.75000000000000 65.380 > 1 23 Zn 0.25000000000000 0.50000000000000 0.75000000000000 65.380 > 1 24 Zn 0.75000000000000 0.50000000000000 0.75000000000000 65.380 > 1 25 Zn 0.25000000000000 0.25000000000000 0.00000000000000 65.380 > 1 26 Zn 0.75000000000000 0.25000000000000 0.00000000000000 65.380 > 1 27 Zn 0.25000000000000 0.75000000000000 0.00000000000000 65.380 > 1 28 Zn 0.75000000000000 0.75000000000000 0.00000000000000 65.380 > 1 29 Zn 0.25000000000000 0.25000000000000 0.50000000000000 65.380 > 1 30 Zn 0.75000000000000 0.25000000000000 0.50000000000000 65.380 > 1 31 Zn 0.25000000000000 0.75000000000000 0.50000000000000 65.380 > 1 32 Zn 0.75000000000000 0.75000000000000 0.50000000000000 65.380 > 1 33 O 0.12500000000000 0.12500000000000 0.37500000000000 15.999 > 33 34 O 0.62500000000000 0.12500000000000 0.37500000000000 15.999 > 33 35 O 0.12500000000000 0.62500000000000 0.37500000000000 15.999 > 33 36 O 0.62500000000000 0.62500000000000 0.37500000000000 15.999 > 33 37 O 0.12500000000000 0.12500000000000 0.87500000000000 15.999 > 33 38 O 0.62500000000000 0.12500000000000 0.87500000000000 15.999 > 33 39 O 0.12500000000000 0.62500000000000 0.87500000000000 15.999 > 33 40 O 0.62500000000000 0.62500000000000 0.87500000000000 15.999 > 33 41 O 0.12500000000000 0.37500000000000 0.12500000000000 15.999 > 33 42 O 0.62500000000000 0.37500000000000 0.12500000000000 15.999 > 33 43 O 0.12500000000000 0.87500000000000 0.12500000000000 15.999 > 33 44 O 0.62500000000000 0.87500000000000 0.12500000000000 15.999 > 33 45 O 0.12500000000000 0.37500000000000 0.62500000000000 15.999 > 33 46 O 0.62500000000000 0.37500000000000 0.62500000000000 15.999 > 33 47 O 0.12500000000000 0.87500000000000 0.62500000000000 15.999 > 33 48 O 0.62500000000000 0.87500000000000 0.62500000000000 15.999 > 33 49 O 0.37500000000000 0.12500000000000 0.12500000000000 15.999 > 33 50 O 0.87500000000000 0.12500000000000 0.12500000000000 15.999 > 33 51 O 0.37500000000000 0.62500000000000 0.12500000000000 15.999 > 33 52 O 0.87500000000000 0.62500000000000 0.12500000000000 15.999 > 33 53 O 0.37500000000000 0.12500000000000 0.62500000000000 15.999 > 33 54 O 0.87500000000000 0.12500000000000 0.62500000000000 15.999 > 33 55 O 0.37500000000000 0.62500000000000 0.62500000000000 15.999 > 33 56 O 0.87500000000000 0.62500000000000 0.62500000000000 15.999 > 33 57 O 0.37500000000000 0.37500000000000 0.37500000000000 15.999 > 33 58 O 0.87500000000000 0.37500000000000 0.37500000000000 15.999 > 33 59 O 0.37500000000000 0.87500000000000 0.37500000000000 15.999 > 33 60 O 0.87500000000000 0.87500000000000 0.37500000000000 15.999 > 33 61 O 0.37500000000000 0.37500000000000 0.87500000000000 15.999 > 33 62 O 0.87500000000000 0.37500000000000 0.87500000000000 15.999 > 33 63 O 0.37500000000000 0.87500000000000 0.87500000000000 15.999 > 33 64 O 0.87500000000000 0.87500000000000 0.87500000000000 15.999 > 33 ---------------------------------------------------------------------------- NAC parameters were read from "phono3py_mlp_eval_fc3_disp.yaml.xz". --------------------------- Dielectric constant ---------------------------- 6.4261854 0.0000000 0.0000000 0.0000000 6.4261854 0.0000000 0.0000000 0.0000000 6.4261854 -------------------------- Born effective charges -------------------------- 1 Zn 2.1536386 0.0000000 0.0000000 0.0000000 2.1536386 0.0000000 0.0000000 0.0000000 2.1536386 2 O -2.1536386 0.0000000 0.0000000 0.0000000 -2.1536386 0.0000000 0.0000000 0.0000000 -2.1536386 ---------------------------------------------------------------------------- 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: 0.00000025 (xyz) 0.00000025 (xyz) 0.00000025 (xzy) fc3 was written into "fc3.hdf5". Max drift of fc2: -0.00000000 (xx) -0.00000000 (xx) fc2 was written into "fc2.hdf5". --------------------------- Calculation settings --------------------------- Non-analytical term correction (NAC): True NAC unit conversion factor: 14.39965 BZ integration: Tetrahedron-method Temperatures: 0.0 300.0 Cutoff frequency: 0.01 Frequency conversion factor to THz: 15.63330 ----------- None of ph-ph interaction calculation was performed. ----------- Summary of calculation was written in "phono3py.yaml". -------------------------[time 2026-01-07 19:01:52]------------------------- _ ___ _ __ __| | / _ \ '_ \ / _` | | __/ | | | (_| | \___|_| |_|\__,_| ---------------------------- ------ calculate LTC ------- ---------------------------- _ _____ _ __ | |__ ___ _ __ ___|___ / _ __ _ _ | '_ \| '_ \ / _ \| '_ \ / _ \ |_ \| '_ \| | | | | |_) | | | | (_) | | | | (_) |__) | |_) | |_| | | .__/|_| |_|\___/|_| |_|\___/____/| .__/ \__, | |_| |_| |___/ 3.23.0 -------------------------[time 2026-01-07 19:01:53]------------------------- Compiled with OpenMP support (max 128 threads). Running in phono3py.load mode. Python version 3.14.2 Spglib version 2.6.1 ----------------------------- General settings ----------------------------- Run mode: conductivity-RTA HDF5 data compression filter: gzip Crystal structure was read from "phono3py.yaml". Supercell (dim): [2 2 2] Primitive matrix: [0. 0.5 0.5] [0.5 0. 0.5] [0.5 0.5 0. ] Spacegroup: F-43m (216) ------------------------------ primitive cell ------------------------------ Lattice vectors: a 0.000000000000000 2.279496510000000 2.279496510000000 b 2.279496510000000 0.000000000000000 2.279496510000000 c 2.279496510000000 2.279496510000000 0.000000000000000 Atomic positions (fractional): 1 Zn 0.00000000000000 0.00000000000000 0.00000000000000 65.380 2 O 0.75000000000000 0.75000000000000 0.75000000000000 15.999 -------------------------------- supercell --------------------------------- Lattice vectors: a 9.117986040000000 0.000000000000000 0.000000000000000 b 0.000000000000000 9.117986040000000 0.000000000000000 c 0.000000000000000 0.000000000000000 9.117986040000000 Atomic positions (fractional): 1 Zn 0.00000000000000 0.00000000000000 0.00000000000000 65.380 > 1 2 Zn 0.50000000000000 0.00000000000000 0.00000000000000 65.380 > 1 3 Zn 0.00000000000000 0.50000000000000 0.00000000000000 65.380 > 1 4 Zn 0.50000000000000 0.50000000000000 0.00000000000000 65.380 > 1 5 Zn 0.00000000000000 0.00000000000000 0.50000000000000 65.380 > 1 6 Zn 0.50000000000000 0.00000000000000 0.50000000000000 65.380 > 1 7 Zn 0.00000000000000 0.50000000000000 0.50000000000000 65.380 > 1 8 Zn 0.50000000000000 0.50000000000000 0.50000000000000 65.380 > 1 9 Zn 0.00000000000000 0.25000000000000 0.25000000000000 65.380 > 1 10 Zn 0.50000000000000 0.25000000000000 0.25000000000000 65.380 > 1 11 Zn 0.00000000000000 0.75000000000000 0.25000000000000 65.380 > 1 12 Zn 0.50000000000000 0.75000000000000 0.25000000000000 65.380 > 1 13 Zn 0.00000000000000 0.25000000000000 0.75000000000000 65.380 > 1 14 Zn 0.50000000000000 0.25000000000000 0.75000000000000 65.380 > 1 15 Zn 0.00000000000000 0.75000000000000 0.75000000000000 65.380 > 1 16 Zn 0.50000000000000 0.75000000000000 0.75000000000000 65.380 > 1 17 Zn 0.25000000000000 0.00000000000000 0.25000000000000 65.380 > 1 18 Zn 0.75000000000000 0.00000000000000 0.25000000000000 65.380 > 1 19 Zn 0.25000000000000 0.50000000000000 0.25000000000000 65.380 > 1 20 Zn 0.75000000000000 0.50000000000000 0.25000000000000 65.380 > 1 21 Zn 0.25000000000000 0.00000000000000 0.75000000000000 65.380 > 1 22 Zn 0.75000000000000 0.00000000000000 0.75000000000000 65.380 > 1 23 Zn 0.25000000000000 0.50000000000000 0.75000000000000 65.380 > 1 24 Zn 0.75000000000000 0.50000000000000 0.75000000000000 65.380 > 1 25 Zn 0.25000000000000 0.25000000000000 0.00000000000000 65.380 > 1 26 Zn 0.75000000000000 0.25000000000000 0.00000000000000 65.380 > 1 27 Zn 0.25000000000000 0.75000000000000 0.00000000000000 65.380 > 1 28 Zn 0.75000000000000 0.75000000000000 0.00000000000000 65.380 > 1 29 Zn 0.25000000000000 0.25000000000000 0.50000000000000 65.380 > 1 30 Zn 0.75000000000000 0.25000000000000 0.50000000000000 65.380 > 1 31 Zn 0.25000000000000 0.75000000000000 0.50000000000000 65.380 > 1 32 Zn 0.75000000000000 0.75000000000000 0.50000000000000 65.380 > 1 33 O 0.12500000000000 0.12500000000000 0.37500000000000 15.999 > 33 34 O 0.62500000000000 0.12500000000000 0.37500000000000 15.999 > 33 35 O 0.12500000000000 0.62500000000000 0.37500000000000 15.999 > 33 36 O 0.62500000000000 0.62500000000000 0.37500000000000 15.999 > 33 37 O 0.12500000000000 0.12500000000000 0.87500000000000 15.999 > 33 38 O 0.62500000000000 0.12500000000000 0.87500000000000 15.999 > 33 39 O 0.12500000000000 0.62500000000000 0.87500000000000 15.999 > 33 40 O 0.62500000000000 0.62500000000000 0.87500000000000 15.999 > 33 41 O 0.12500000000000 0.37500000000000 0.12500000000000 15.999 > 33 42 O 0.62500000000000 0.37500000000000 0.12500000000000 15.999 > 33 43 O 0.12500000000000 0.87500000000000 0.12500000000000 15.999 > 33 44 O 0.62500000000000 0.87500000000000 0.12500000000000 15.999 > 33 45 O 0.12500000000000 0.37500000000000 0.62500000000000 15.999 > 33 46 O 0.62500000000000 0.37500000000000 0.62500000000000 15.999 > 33 47 O 0.12500000000000 0.87500000000000 0.62500000000000 15.999 > 33 48 O 0.62500000000000 0.87500000000000 0.62500000000000 15.999 > 33 49 O 0.37500000000000 0.12500000000000 0.12500000000000 15.999 > 33 50 O 0.87500000000000 0.12500000000000 0.12500000000000 15.999 > 33 51 O 0.37500000000000 0.62500000000000 0.12500000000000 15.999 > 33 52 O 0.87500000000000 0.62500000000000 0.12500000000000 15.999 > 33 53 O 0.37500000000000 0.12500000000000 0.62500000000000 15.999 > 33 54 O 0.87500000000000 0.12500000000000 0.62500000000000 15.999 > 33 55 O 0.37500000000000 0.62500000000000 0.62500000000000 15.999 > 33 56 O 0.87500000000000 0.62500000000000 0.62500000000000 15.999 > 33 57 O 0.37500000000000 0.37500000000000 0.37500000000000 15.999 > 33 58 O 0.87500000000000 0.37500000000000 0.37500000000000 15.999 > 33 59 O 0.37500000000000 0.87500000000000 0.37500000000000 15.999 > 33 60 O 0.87500000000000 0.87500000000000 0.37500000000000 15.999 > 33 61 O 0.37500000000000 0.37500000000000 0.87500000000000 15.999 > 33 62 O 0.87500000000000 0.37500000000000 0.87500000000000 15.999 > 33 63 O 0.37500000000000 0.87500000000000 0.87500000000000 15.999 > 33 64 O 0.87500000000000 0.87500000000000 0.87500000000000 15.999 > 33 ---------------------------------------------------------------------------- NAC parameters were read from "phono3py.yaml". --------------------------- Dielectric constant ---------------------------- 6.4261854 0.0000000 0.0000000 0.0000000 6.4261854 0.0000000 0.0000000 0.0000000 6.4261854 -------------------------- Born effective charges -------------------------- 1 Zn 2.1536386 0.0000000 0.0000000 0.0000000 2.1536386 0.0000000 0.0000000 0.0000000 2.1536386 2 O -2.1536386 0.0000000 0.0000000 0.0000000 -2.1536386 0.0000000 0.0000000 0.0000000 -2.1536386 ---------------------------------------------------------------------------- fc3 was read from "fc3.hdf5". fc2 was read from "fc2.hdf5". ----------------------------- Force constants ------------------------------ Max drift of fc3: 0.00000025 (xyz) 0.00000025 (xyz) 0.00000025 (xzy) Max drift of fc2: -0.00000000 (yy) -0.00000000 (yy) --------------------------- Calculation settings --------------------------- Non-analytical term correction (NAC): True NAC unit conversion factor: 14.39965 BZ integration: Tetrahedron-method Temperature: 0.0 10.0 20.0 30.0 40.0 ... 1000.0 Cutoff frequency: 0.01 Frequency conversion factor to THz: 15.63330 Length for sampling mesh generation: 50.00 Generating grid system ... [ 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: 1.45, Number of G-points: 307, Lambda: 0.38 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: 5.98e-04 3.36e-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 11.587 ( 0.000 0.000 0.000) 0.000 11.587 ( 0.000 0.000 0.000) 0.000 11.587 ( -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: 5.98e-04 3.36e-05 Number of triplets: 670 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.579 ( -16.253 16.253 16.253) 28.150 0.579 ( -16.253 16.253 16.253) 28.150 1.310 ( -37.301 37.301 37.301) 64.608 11.646 ( -3.353 3.353 3.353) 5.807 11.646 ( -3.353 3.353 3.353) 5.807 15.512 ( -2.806 2.806 2.806) 4.860 ======================= Grid point 2 (3/220) ======================= q-point: ( 0.11 0.00 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 5.98e-04 3.36e-05 Number of triplets: 670 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.111 ( -14.314 14.314 14.314) 24.792 1.111 ( -14.314 14.314 14.314) 24.792 2.568 ( -35.144 35.144 35.144) 60.872 11.809 ( -5.820 5.820 5.820) 10.081 11.809 ( -5.820 5.820 5.820) 10.081 15.647 ( -4.798 4.798 4.798) 8.310 ======================= Grid point 3 (4/220) ======================= q-point: ( 0.16 0.00 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 5.98e-04 3.36e-05 Number of triplets: 670 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.562 ( -11.599 11.599 11.599) 20.090 1.562 ( -11.599 11.599 11.599) 20.090 3.732 ( -31.976 31.976 31.976) 55.383 12.033 ( -6.881 6.881 6.881) 11.918 12.033 ( -6.881 6.881 6.881) 11.918 15.829 ( -5.463 5.463 5.463) 9.463 ======================= Grid point 4 (5/220) ======================= q-point: ( 0.21 0.00 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 5.98e-04 3.36e-05 Number of triplets: 670 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.912 ( -8.654 8.654 8.654) 14.989 1.912 ( -8.654 8.654 8.654) 14.989 4.776 ( -28.203 28.203 28.203) 48.849 12.269 ( -6.538 6.538 6.538) 11.323 12.269 ( -6.538 6.538 6.538) 11.323 16.010 ( -4.765 4.765 4.765) 8.253 ======================= Grid point 5 (6/220) ======================= q-point: ( 0.26 0.00 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 5.98e-04 3.36e-05 Number of triplets: 670 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.164 ( -5.944 5.944 5.944) 10.294 2.164 ( -5.944 5.944 5.944) 10.294 5.682 ( -24.086 24.086 24.086) 41.718 12.475 ( -5.217 5.217 5.217) 9.036 12.475 ( -5.217 5.217 5.217) 9.036 16.148 ( -3.119 3.119 3.119) 5.403 ======================= Grid point 6 (7/220) ======================= q-point: ( 0.32 0.00 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 5.98e-04 3.36e-05 Number of triplets: 670 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.330 ( -3.752 3.752 3.752) 6.499 2.330 ( -3.752 3.752 3.752) 6.500 6.440 ( -19.658 19.658 19.658) 34.049 12.626 ( -3.524 3.524 3.524) 6.104 12.626 ( -3.524 3.524 3.524) 6.104 16.223 ( -1.220 1.220 1.220) 2.113 ======================= Grid point 7 (8/220) ======================= q-point: ( 0.37 0.00 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 5.98e-04 3.36e-05 Number of triplets: 670 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.431 ( -2.161 2.161 2.161) 3.743 2.431 ( -2.161 2.161 2.161) 3.743 7.038 ( -14.773 14.773 14.773) 25.588 12.721 ( -1.991 1.991 1.991) 3.449 12.721 ( -1.991 1.991 1.991) 3.449 16.238 ( 0.221 -0.221 -0.221) 0.383 ======================= Grid point 8 (9/220) ======================= q-point: ( 0.42 0.00 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 5.98e-04 3.36e-05 Number of triplets: 670 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.486 ( -1.080 1.080 1.080) 1.871 2.486 ( -1.080 1.080 1.080) 1.871 7.457 ( -9.267 9.267 9.267) 16.051 12.769 ( -0.902 0.902 0.902) 1.563 12.769 ( -0.902 0.902 0.902) 1.563 16.218 ( 0.748 -0.748 -0.748) 1.295 ======================= Grid point 9 (10/220) ======================= q-point: ( 0.47 0.00 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 5.98e-04 3.36e-05 Number of triplets: 670 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.509 ( -0.324 0.324 0.324) 0.561 2.509 ( -0.324 0.324 0.324) 0.561 7.673 ( -3.172 3.172 3.172) 5.494 12.788 ( -0.243 0.243 0.243) 0.421 12.788 ( -0.243 0.243 0.243) 0.421 16.197 ( 0.375 -0.375 -0.375) 0.649 ======================= Grid point 20 (11/220) ======================= q-point: ( 0.05 0.05 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 5.98e-04 3.36e-05 Number of triplets: 550 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.758 ( -0.000 0.000 32.039) 32.039 0.758 ( -0.000 0.000 32.039) 32.039 1.310 ( -0.000 0.000 55.938) 55.938 11.672 ( -0.000 0.000 7.289) 7.289 11.672 ( -0.000 0.000 7.289) 7.289 15.531 ( -0.000 0.000 5.732) 5.732 ======================= Grid point 21 (12/220) ======================= q-point: ( 0.11 0.05 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 5.98e-04 3.36e-05 Number of triplets: 1810 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.187 ( -5.534 5.534 28.035) 29.107 1.211 ( -3.876 3.876 30.086) 30.581 2.258 ( -25.757 25.757 44.996) 57.892 11.802 ( -2.373 2.373 10.173) 10.712 11.809 ( -2.839 2.839 10.271) 11.028 15.635 ( -2.235 2.235 7.535) 8.171 ======================= Grid point 22 (13/220) ======================= q-point: ( 0.16 0.05 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 5.98e-04 3.36e-05 Number of triplets: 1810 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.611 ( -2.295 2.295 27.084) 27.277 1.620 ( -5.892 5.892 23.197) 24.648 3.385 ( -29.988 29.988 36.020) 55.642 12.003 ( -3.829 3.829 11.553) 12.760 12.026 ( -4.460 4.460 12.046) 13.598 15.795 ( -3.698 3.698 7.648) 9.265 ======================= Grid point 23 (14/220) ======================= q-point: ( 0.21 0.05 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 5.98e-04 3.36e-05 Number of triplets: 1810 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.939 ( -1.274 1.274 22.559) 22.631 1.983 ( -4.326 4.326 18.870) 19.837 4.445 ( -28.540 28.540 29.907) 50.234 12.230 ( -3.954 3.954 11.457) 12.749 12.276 ( -4.526 4.526 12.455) 14.003 15.968 ( -3.996 3.996 6.201) 8.390 ======================= Grid point 24 (15/220) ======================= q-point: ( 0.26 0.05 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 5.98e-04 3.36e-05 Number of triplets: 1810 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.190 ( 0.054 -0.054 18.553) 18.553 2.254 ( -2.149 2.149 15.164) 15.466 5.385 ( -25.487 25.487 24.619) 43.649 12.439 ( -3.034 3.034 10.396) 11.247 12.508 ( -3.269 3.269 11.673) 12.555 16.111 ( -3.225 3.225 3.775) 5.921 ======================= Grid point 25 (16/220) ======================= q-point: ( 0.32 0.05 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 5.98e-04 3.36e-05 Number of triplets: 1810 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.370 ( 1.446 -1.446 15.780) 15.913 2.435 ( -0.047 0.047 12.075) 12.075 6.186 ( -21.706 21.706 19.552) 36.394 12.605 ( -1.580 1.580 9.139) 9.408 12.688 ( -1.308 1.308 10.063) 10.232 16.198 ( -1.860 1.860 1.180) 2.883 ======================= Grid point 26 (17/220) ======================= q-point: ( 0.37 0.05 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 5.98e-04 3.36e-05 Number of triplets: 1810 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.494 ( 2.710 -2.710 14.382) 14.884 2.540 ( 1.615 -1.615 9.470) 9.742 6.833 ( -17.328 17.328 14.353) 28.400 12.724 ( -0.047 0.047 8.385) 8.386 12.799 ( 0.635 -0.635 8.004) 8.054 16.227 ( -0.546 0.546 -0.821) 1.127 ======================= Grid point 27 (18/220) ======================= q-point: ( 0.42 0.05 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 5.98e-04 3.36e-05 Number of triplets: 1810 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.582 ( 3.846 -3.846 14.158) 15.167 2.585 ( 2.689 -2.689 7.133) 8.084 7.310 ( -12.263 12.263 8.748) 19.424 12.806 ( 1.327 -1.327 8.500) 8.704 12.847 ( 1.998 -1.998 5.783) 6.437 16.214 ( 0.155 -0.155 -1.768) 1.782 ======================= Grid point 28 (19/220) ======================= q-point: ( 0.47 0.05 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 5.98e-04 3.36e-05 Number of triplets: 1810 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.585 ( 3.179 -3.179 4.853) 6.615 2.647 ( 4.973 -4.973 14.700) 16.295 7.594 ( -6.490 6.490 2.660) 9.556 12.847 ( 2.550 -2.550 3.572) 5.076 12.863 ( 2.546 -2.546 9.376) 10.044 16.189 ( 0.017 -0.017 -1.688) 1.688 ======================= Grid point 29 (20/220) ======================= q-point: (-0.47 0.05 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 5.98e-04 3.36e-05 Number of triplets: 1810 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.553 ( 3.202 -3.202 2.519) 5.183 2.692 ( 6.225 -6.225 15.538) 17.859 7.667 ( -0.252 0.252 -3.666) 3.683 12.817 ( 2.437 -2.437 1.451) 3.740 12.905 ( 3.789 -3.789 10.484) 11.774 16.180 ( -0.694 0.694 -1.088) 1.465 ======================= Grid point 30 (21/220) ======================= q-point: (-0.42 0.05 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 5.98e-04 3.36e-05 Number of triplets: 1810 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.497 ( 2.994 -2.994 0.141) 4.236 2.716 ( 7.712 -7.712 16.279) 19.595 7.522 ( 5.979 -5.979 -9.752) 12.908 12.770 ( 2.098 -2.098 -0.543) 3.016 12.927 ( 5.251 -5.251 11.090) 13.347 16.195 ( -1.329 1.329 -0.691) 2.002 ======================= Grid point 31 (22/220) ======================= q-point: (-0.37 0.05 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 5.98e-04 3.36e-05 Number of triplets: 1810 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.418 ( 2.905 -2.905 -2.208) 4.664 2.708 ( 9.533 -9.533 16.666) 21.436 7.171 ( 11.781 -11.781 -15.191) 22.547 12.706 ( 2.057 -2.057 -2.363) 3.749 12.912 ( 7.005 -7.005 10.572) 14.489 16.217 ( -1.234 1.234 -0.992) 2.008 ======================= Grid point 32 (23/220) ======================= q-point: (-0.32 0.05 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 5.98e-04 3.36e-05 Number of triplets: 1810 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.308 ( 3.347 -3.347 -4.456) 6.501 2.655 ( 11.798 -11.798 16.615) 23.546 6.635 ( 17.010 -17.010 -19.854) 31.190 12.616 ( 2.686 -2.686 -3.909) 5.450 12.841 ( 8.920 -8.920 8.708) 15.329 16.218 ( -0.128 0.128 -1.982) 1.991 ======================= Grid point 33 (24/220) ======================= q-point: (-0.26 0.05 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 5.98e-04 3.36e-05 Number of triplets: 1810 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.154 ( 4.661 -4.661 -6.522) 9.273 2.541 ( 14.609 -14.609 16.247) 26.283 5.934 ( 21.787 -21.787 -23.807) 38.937 12.488 ( 4.003 -4.003 -4.995) 7.550 12.699 ( 10.658 -10.658 5.804) 16.151 16.170 ( 1.779 -1.779 -3.203) 4.073 ======================= Grid point 34 (25/220) ======================= q-point: (-0.21 0.05 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 5.98e-04 3.36e-05 Number of triplets: 1810 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.936 ( 6.976 -6.976 -8.204) 12.831 2.351 ( 17.973 -17.973 15.933) 29.999 5.084 ( 26.325 -26.325 -27.032) 46.008 12.316 ( 5.629 -5.629 -5.359) 9.596 12.487 ( 11.740 -11.740 2.628) 16.810 16.062 ( 3.905 -3.905 -4.002) 6.820 ======================= Grid point 35 (26/220) ======================= q-point: (-0.16 0.05 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 5.98e-04 3.36e-05 Number of triplets: 1810 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.639 ( 10.153 -10.153 -8.965) 16.928 2.079 ( 21.680 -21.680 16.164) 34.660 4.099 ( 30.796 -30.796 -28.947) 52.295 12.111 ( 6.891 -6.891 -4.725) 10.831 12.229 ( 11.682 -11.682 0.155) 16.522 15.905 ( 5.513 -5.513 -3.816) 8.680 ======================= Grid point 36 (27/220) ======================= q-point: (-0.11 0.05 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 5.98e-04 3.36e-05 Number of triplets: 1810 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.265 ( 13.811 -13.811 -7.471) 20.912 1.727 ( 24.955 -24.955 16.111) 38.795 3.007 ( 35.438 -35.438 -26.590) 56.734 11.902 ( 7.090 -7.090 -2.915) 10.442 11.968 ( 10.174 -10.174 -0.813) 14.411 15.733 ( 5.979 -5.979 -2.402) 8.790 ======================= Grid point 37 (28/220) ======================= q-point: (-0.05 0.05 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 5.98e-04 3.36e-05 Number of triplets: 1000 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.854 ( 17.022 -17.022 -0.000) 24.073 1.262 ( 26.234 -26.234 -0.000) 37.100 1.929 ( 40.213 -40.213 -0.000) 56.869 11.732 ( 5.818 -5.818 -0.000) 8.228 11.758 ( 7.287 -7.287 -0.000) 10.305 15.589 ( 5.024 -5.024 -0.000) 7.105 ======================= Grid point 40 (29/220) ======================= q-point: ( 0.11 0.11 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 5.98e-04 3.36e-05 Number of triplets: 550 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.464 ( -0.000 0.000 28.798) 28.798 1.464 ( -0.000 0.000 28.798) 28.798 2.567 ( -0.000 0.000 52.609) 52.609 11.914 ( -0.000 0.000 13.368) 13.368 11.914 ( -0.000 0.000 13.368) 13.368 15.711 ( -0.000 0.000 9.462) 9.462 ======================= Grid point 41 (30/220) ======================= q-point: ( 0.16 0.11 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 5.98e-04 3.36e-05 Number of triplets: 1810 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.812 ( -2.349 2.349 25.557) 25.772 1.859 ( -4.504 4.504 26.006) 26.774 3.324 ( -14.428 14.428 46.154) 50.463 12.101 ( -1.576 1.576 15.321) 15.482 12.108 ( -2.167 2.167 15.254) 15.559 15.840 ( -1.276 1.276 9.625) 9.793 ======================= Grid point 42 (31/220) ======================= q-point: ( 0.21 0.11 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 5.98e-04 3.36e-05 Number of triplets: 1810 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.141 ( -2.357 2.357 21.423) 21.681 2.220 ( -1.173 1.173 24.757) 24.812 4.229 ( -21.323 21.323 36.736) 47.527 12.327 ( -1.968 1.968 16.044) 16.284 12.351 ( -3.041 3.041 15.697) 16.276 15.980 ( -1.898 1.898 7.927) 8.369 ======================= Grid point 43 (32/220) ======================= q-point: ( 0.26 0.11 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 5.98e-04 3.36e-05 Number of triplets: 1810 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.407 ( -1.117 1.117 17.541) 17.612 2.488 ( 1.999 -1.999 23.712) 23.880 5.120 ( -22.637 22.637 28.570) 42.908 12.549 ( -1.162 1.162 15.886) 15.971 12.594 ( -2.492 2.492 14.839) 15.251 16.100 ( -1.860 1.860 4.966) 5.620 ======================= Grid point 44 (33/220) ======================= q-point: ( 0.32 0.11 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 5.98e-04 3.36e-05 Number of triplets: 1810 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.596 ( 0.609 -0.609 14.265) 14.291 2.683 ( 4.260 -4.260 22.804) 23.587 5.918 ( -21.155 21.155 21.696) 36.956 12.741 ( 0.343 -0.343 15.462) 15.470 12.796 ( -0.864 0.864 13.053) 13.110 16.176 ( -1.309 1.309 1.700) 2.514 ======================= Grid point 45 (34/220) ======================= q-point: ( 0.37 0.11 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 5.98e-04 3.36e-05 Number of triplets: 1810 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.711 ( 2.348 -2.348 11.598) 12.064 2.826 ( 5.847 -5.847 22.434) 23.909 6.588 ( -18.162 18.162 15.446) 29.972 12.891 ( 1.982 -1.982 15.369) 15.622 12.930 ( 1.227 -1.227 10.763) 10.901 16.201 ( -0.605 0.605 -0.983) 1.303 ======================= Grid point 46 (35/220) ======================= q-point: ( 0.42 0.11 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 5.98e-04 3.36e-05 Number of triplets: 1810 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.759 ( 3.835 -3.835 9.356) 10.814 2.936 ( 6.985 -6.985 22.626) 24.689 7.105 ( -14.066 14.066 9.286) 21.953 12.989 ( 3.127 -3.127 8.306) 9.410 13.008 ( 3.418 -3.418 15.939) 16.656 16.187 ( -0.172 0.172 -2.562) 2.573 ======================= Grid point 47 (36/220) ======================= q-point: ( 0.47 0.11 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 5.98e-04 3.36e-05 Number of triplets: 1810 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.753 ( 4.931 -4.931 7.299) 10.095 3.028 ( 7.903 -7.903 23.113) 25.674 7.444 ( -9.004 9.004 2.956) 13.072 12.983 ( 4.361 -4.361 5.897) 8.533 13.105 ( 4.637 -4.637 17.086) 18.302 16.159 ( -0.309 0.309 -3.032) 3.064 ======================= Grid point 48 (37/220) ======================= q-point: ( 0.53 0.11 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 5.98e-04 3.36e-05 Number of triplets: 1810 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.704 ( 5.570 -5.570 5.244) 9.463 3.105 ( 8.812 -8.812 23.574) 26.665 7.583 ( -3.206 3.206 -3.422) 5.680 12.931 ( 4.763 -4.763 3.645) 7.659 13.189 ( 5.875 -5.875 18.292) 20.091 16.138 ( -0.991 0.991 -2.857) 3.182 ======================= Grid point 49 (38/220) ======================= q-point: (-0.42 0.11 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 5.98e-04 3.36e-05 Number of triplets: 1810 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.620 ( 5.766 -5.766 3.127) 8.733 3.163 ( 9.879 -9.879 23.794) 27.593 7.512 ( 2.904 -2.904 -9.419) 10.275 12.853 ( 4.517 -4.517 1.609) 6.587 13.251 ( 7.416 -7.416 18.769) 21.501 16.140 ( -1.818 1.818 -2.663) 3.702 ======================= Grid point 50 (39/220) ======================= q-point: (-0.37 0.11 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 5.98e-04 3.36e-05 Number of triplets: 1810 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.512 ( 5.674 -5.674 1.002) 8.086 3.195 ( 11.237 -11.237 23.675) 28.513 7.236 ( 8.866 -8.866 -14.569) 19.222 12.762 ( 4.067 -4.067 -0.155) 5.754 13.271 ( 9.370 -9.370 17.788) 22.181 16.156 ( -2.200 2.200 -2.833) 4.208 ======================= Grid point 51 (40/220) ======================= q-point: (-0.32 0.11 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 5.98e-04 3.36e-05 Number of triplets: 1810 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.382 ( 5.630 -5.630 -0.990) 8.023 3.187 ( 12.979 -12.979 23.157) 29.549 6.774 ( 14.431 -14.431 -18.588) 27.605 12.661 ( 3.919 -3.919 -1.558) 5.758 13.220 ( 11.551 -11.551 15.038) 22.203 16.168 ( -1.677 1.677 -3.280) 4.048 ======================= Grid point 52 (41/220) ======================= q-point: (-0.26 0.11 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 5.98e-04 3.36e-05 Number of triplets: 1810 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.226 ( 6.080 -6.080 -2.631) 8.992 3.125 ( 15.128 -15.128 22.106) 30.764 6.149 ( 19.637 -19.637 -21.240) 34.962 12.542 ( 4.394 -4.394 -2.452) 6.681 13.080 ( 13.524 -13.524 10.839) 21.984 16.151 ( -0.162 0.162 -3.579) 3.587 ======================= Grid point 53 (42/220) ======================= q-point: (-0.21 0.11 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 5.98e-04 3.36e-05 Number of triplets: 1810 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.036 ( 7.376 -7.376 -3.553) 11.020 2.993 ( 17.544 -17.544 20.008) 31.873 5.386 ( 24.702 -24.702 -21.760) 41.157 12.399 ( 5.454 -5.454 -2.629) 8.149 12.850 ( 14.743 -14.743 6.112) 21.727 16.090 ( 2.013 -2.013 -3.259) 4.327 ======================= Grid point 54 (43/220) ======================= q-point: (-0.16 0.11 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 5.98e-04 3.36e-05 Number of triplets: 1810 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.802 ( 9.555 -9.555 -3.081) 13.859 2.766 ( 19.852 -19.852 14.753) 31.716 4.523 ( 29.831 -29.831 -17.322) 45.605 12.232 ( 6.679 -6.679 -1.863) 9.627 12.553 ( 14.711 -14.711 2.099) 20.910 15.986 ( 4.207 -4.207 -2.043) 6.291 ======================= Grid point 55 (44/220) ======================= q-point: (-0.11 0.11 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 5.98e-04 3.36e-05 Number of triplets: 1000 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.530 ( 12.148 -12.148 -0.000) 17.180 2.382 ( 21.964 -21.964 -0.000) 31.061 3.661 ( 34.426 -34.426 -0.000) 48.685 12.056 ( 7.421 -7.421 -0.000) 10.495 12.238 ( 13.155 -13.155 -0.000) 18.604 15.857 ( 5.706 -5.706 -0.000) 8.069 ======================= Grid point 60 (45/220) ======================= q-point: ( 0.16 0.16 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 5.98e-04 3.36e-05 Number of triplets: 550 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.079 ( -0.000 0.000 24.345) 24.345 2.079 ( -0.000 0.000 24.345) 24.345 3.728 ( -0.000 0.000 47.825) 47.825 12.273 ( -0.000 0.000 17.309) 17.309 12.273 ( -0.000 0.000 17.309) 17.309 15.943 ( -0.000 0.000 9.986) 9.986 ======================= Grid point 61 (46/220) ======================= q-point: ( 0.21 0.16 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 5.98e-04 3.36e-05 Number of triplets: 1810 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.355 ( -0.785 0.785 21.378) 21.407 2.409 ( -4.463 4.463 21.585) 22.489 4.356 ( -8.176 8.176 42.825) 44.359 12.492 ( -1.003 1.003 18.122) 18.178 12.495 ( -1.349 1.349 17.904) 18.005 16.055 ( -0.227 0.227 8.499) 8.505 ======================= Grid point 62 (47/220) ======================= q-point: ( 0.26 0.16 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 5.98e-04 3.36e-05 Number of triplets: 1810 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.598 ( -0.357 0.357 18.005) 18.012 2.741 ( -2.859 2.859 20.333) 20.731 5.062 ( -13.425 13.425 35.044) 39.857 12.726 ( -0.929 0.929 18.215) 18.263 12.734 ( -1.488 1.488 17.116) 17.244 16.141 ( -0.066 0.066 5.578) 5.579 ======================= Grid point 63 (48/220) ======================= q-point: ( 0.32 0.16 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 5.98e-04 3.36e-05 Number of triplets: 1810 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.783 ( 0.797 -0.797 14.915) 14.957 3.005 ( 0.464 -0.464 20.732) 20.742 5.761 ( -15.700 15.700 26.816) 34.815 12.946 ( -0.440 0.440 15.297) 15.310 12.947 ( 0.145 -0.145 18.199) 18.200 16.184 ( 0.153 -0.153 2.063) 2.074 ======================= Grid point 64 (49/220) ======================= q-point: ( 0.37 0.16 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 5.98e-04 3.36e-05 Number of triplets: 1810 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.905 ( 2.283 -2.283 12.333) 12.749 3.204 ( 3.369 -3.369 21.867) 22.380 6.389 ( -15.461 15.461 19.080) 29.019 13.099 ( 1.421 -1.421 12.892) 13.048 13.138 ( 1.718 -1.718 18.600) 18.758 16.184 ( 0.264 -0.264 -1.120) 1.181 ======================= Grid point 65 (50/220) ======================= q-point: ( 0.42 0.16 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 5.98e-04 3.36e-05 Number of triplets: 1810 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.964 ( 3.834 -3.834 10.196) 11.548 3.361 ( 5.527 -5.527 23.188) 24.470 6.902 ( -13.331 13.331 11.790) 22.235 13.175 ( 3.530 -3.530 10.277) 11.426 13.300 ( 3.305 -3.305 19.664) 20.212 16.151 ( 0.136 -0.136 -3.350) 3.355 ======================= Grid point 66 (51/220) ======================= q-point: ( 0.47 0.16 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 5.98e-04 3.36e-05 Number of triplets: 1810 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.965 ( 5.272 -5.272 8.313) 11.167 3.488 ( 7.110 -7.110 24.285) 26.284 7.266 ( -9.723 9.723 4.750) 14.547 13.176 ( 5.322 -5.322 7.704) 10.770 13.443 ( 4.724 -4.724 21.238) 22.264 16.107 ( -0.336 0.336 -4.527) 4.551 ======================= Grid point 67 (52/220) ======================= q-point: ( 0.53 0.16 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 5.98e-04 3.36e-05 Number of triplets: 1810 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.914 ( 6.454 -6.454 6.496) 11.203 3.594 ( 8.340 -8.340 24.851) 27.509 7.453 ( -4.979 4.979 -1.953) 7.307 13.114 ( 6.389 -6.389 5.312) 10.482 13.572 ( 6.146 -6.146 22.728) 24.333 16.068 ( -1.172 1.172 -5.001) 5.269 ======================= Grid point 68 (53/220) ======================= q-point: (-0.42 0.16 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 5.98e-04 3.36e-05 Number of triplets: 1810 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.820 ( 7.248 -7.248 4.649) 11.255 3.676 ( 9.398 -9.398 24.735) 28.080 7.448 ( 0.484 -0.484 -7.890) 7.920 13.011 ( 6.608 -6.608 3.184) 9.873 13.677 ( 7.906 -7.906 23.191) 25.745 16.048 ( -2.209 2.209 -5.207) 6.073 ======================= Grid point 69 (54/220) ======================= q-point: (-0.37 0.16 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 5.98e-04 3.36e-05 Number of triplets: 1810 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.691 ( 7.588 -7.588 2.793) 11.088 3.728 ( 10.436 -10.436 23.868) 28.062 7.252 ( 6.214 -6.214 -12.512) 15.289 12.889 ( 6.175 -6.175 1.393) 8.844 13.730 ( 10.170 -10.170 21.644) 25.987 16.049 ( -3.059 3.059 -5.243) 6.797 ======================= Grid point 70 (55/220) ======================= q-point: (-0.32 0.16 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 5.98e-04 3.36e-05 Number of triplets: 1810 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.537 ( 7.562 -7.562 1.060) 10.746 3.740 ( 11.597 -11.597 22.060) 27.489 6.880 ( 11.877 -11.877 -15.299) 22.720 12.761 ( 5.530 -5.530 0.034) 7.821 13.695 ( 12.694 -12.694 17.596) 25.138 16.064 ( -3.203 3.203 -4.825) 6.619 ======================= Grid point 71 (56/220) ======================= q-point: (-0.26 0.16 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 5.98e-04 3.36e-05 Number of triplets: 1810 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.368 ( 7.460 -7.460 -0.296) 10.554 3.694 ( 12.974 -12.974 18.688) 26.190 6.362 ( 17.353 -17.353 -15.517) 29.035 12.634 ( 5.152 -5.152 -0.764) 7.326 13.545 ( 14.907 -14.907 11.576) 24.050 16.080 ( -2.276 2.276 -3.719) 4.918 ======================= Grid point 72 (57/220) ======================= q-point: (-0.21 0.16 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 5.98e-04 3.36e-05 Number of triplets: 1810 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.186 ( 7.675 -7.675 -0.858) 10.888 3.559 ( 14.602 -14.602 12.172) 23.971 5.739 ( 22.603 -22.603 -11.443) 33.952 12.504 ( 5.321 -5.321 -0.834) 7.571 13.279 ( 16.224 -16.224 5.094) 23.503 16.078 ( -0.352 0.352 -2.021) 2.081 ======================= Grid point 73 (58/220) ======================= q-point: (-0.16 0.16 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 5.98e-04 3.36e-05 Number of triplets: 1000 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.995 ( 8.445 -8.445 -0.000) 11.943 3.275 ( 16.711 -16.711 -0.000) 23.633 5.087 ( 27.182 -27.182 -0.000) 38.442 12.369 ( 5.967 -5.967 -0.000) 8.439 12.929 ( 16.232 -16.232 -0.000) 22.955 16.047 ( 2.044 -2.044 -0.000) 2.891 ======================= Grid point 80 (59/220) ======================= q-point: ( 0.21 0.21 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 5.98e-04 3.36e-05 Number of triplets: 550 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.585 ( -0.000 0.000 19.552) 19.552 2.585 ( -0.000 0.000 19.552) 19.552 4.770 ( -0.000 0.000 42.351) 42.351 12.694 ( -0.000 0.000 18.709) 18.709 12.694 ( -0.000 0.000 18.709) 18.709 16.148 ( -0.000 0.000 7.302) 7.302 ======================= Grid point 81 (60/220) ======================= q-point: ( 0.26 0.21 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 5.98e-04 3.36e-05 Number of triplets: 1810 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.797 ( 0.026 -0.026 16.942) 16.943 2.856 ( -4.483 4.483 17.163) 18.297 5.292 ( -4.426 4.426 38.075) 38.586 12.916 ( -0.540 0.540 18.110) 18.127 12.919 ( -0.782 0.782 18.495) 18.528 16.211 ( 0.642 -0.642 4.712) 4.799 ======================= Grid point 82 (61/220) ======================= q-point: ( 0.32 0.21 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 5.98e-04 3.36e-05 Number of triplets: 1810 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.970 ( 0.691 -0.691 14.275) 14.309 3.161 ( -4.840 4.840 16.119) 17.512 5.835 ( -7.416 7.416 31.673) 33.364 13.125 ( -0.063 0.063 16.407) 16.408 13.151 ( -0.838 0.838 18.205) 18.243 16.224 ( 1.303 -1.303 1.447) 2.343 ======================= Grid point 83 (62/220) ======================= q-point: ( 0.37 0.21 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 5.98e-04 3.36e-05 Number of triplets: 1810 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 3.093 ( 1.788 -1.788 11.913) 12.179 3.440 ( -2.714 2.714 16.933) 17.363 6.351 ( -9.074 9.074 24.128) 27.329 13.288 ( 1.336 -1.336 14.029) 14.156 13.374 ( -0.130 0.130 18.495) 18.496 16.189 ( 1.509 -1.509 -1.725) 2.744 ======================= Grid point 84 (63/220) ======================= q-point: ( 0.42 0.21 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 5.98e-04 3.36e-05 Number of triplets: 1810 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 3.162 ( 3.147 -3.147 9.917) 10.870 3.676 ( 0.076 -0.076 18.745) 18.745 6.797 ( -9.138 9.138 16.178) 20.706 13.381 ( 3.312 -3.312 11.374) 12.301 13.584 ( 1.063 -1.063 19.685) 19.743 16.122 ( 1.148 -1.148 -4.260) 4.559 ======================= Grid point 85 (64/220) ======================= q-point: ( 0.47 0.21 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 5.98e-04 3.36e-05 Number of triplets: 1810 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 3.177 ( 4.632 -4.632 8.167) 10.470 3.870 ( 2.724 -2.724 20.526) 20.885 7.134 ( -7.593 7.593 8.301) 13.572 13.397 ( 5.376 -5.376 8.722) 11.570 13.781 ( 2.490 -2.490 21.619) 21.904 16.044 ( 0.316 -0.316 -6.046) 6.062 ======================= Grid point 86 (65/220) ======================= q-point: ( 0.53 0.21 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 5.98e-04 3.36e-05 Number of triplets: 1810 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 3.137 ( 6.100 -6.100 6.507) 10.805 4.024 ( 4.990 -4.990 21.535) 22.662 7.331 ( -4.638 4.638 1.000) 6.636 13.338 ( 7.033 -7.033 6.239) 11.741 13.966 ( 4.181 -4.181 23.602) 24.331 15.972 ( -0.859 0.859 -7.326) 7.426 ======================= Grid point 87 (66/220) ======================= q-point: (-0.42 0.21 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 5.98e-04 3.36e-05 Number of triplets: 1810 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 3.047 ( 7.373 -7.373 4.841) 11.496 4.136 ( 6.811 -6.811 21.348) 23.421 7.368 ( -0.600 0.600 -5.033) 5.104 13.223 ( 7.918 -7.918 4.029) 11.901 14.124 ( 6.430 -6.430 24.389) 26.029 15.918 ( -2.300 2.300 -8.220) 8.840 ======================= Grid point 88 (67/220) ======================= q-point: (-0.37 0.21 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 5.98e-04 3.36e-05 Number of triplets: 1810 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.912 ( 8.263 -8.263 3.177) 12.110 4.200 ( 8.211 -8.211 19.700) 22.868 7.244 ( 4.153 -4.153 -9.019) 10.763 13.074 ( 7.923 -7.923 2.183) 11.415 14.216 ( 9.399 -9.399 22.323) 25.981 15.893 ( -3.810 3.810 -8.124) 9.749 ======================= Grid point 89 (68/220) ======================= q-point: (-0.32 0.21 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 5.98e-04 3.36e-05 Number of triplets: 1810 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.743 ( 8.640 -8.640 1.630) 12.327 4.207 ( 9.333 -9.333 16.180) 20.881 6.976 ( 9.271 -9.271 -10.176) 16.597 12.915 ( 7.244 -7.244 0.810) 10.276 14.188 ( 12.565 -12.565 16.360) 24.154 15.909 ( -4.733 4.733 -6.161) 9.097 ======================= Grid point 90 (69/220) ======================= q-point: (-0.26 0.21 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 5.98e-04 3.36e-05 Number of triplets: 1810 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.555 ( 8.518 -8.518 0.439) 12.054 4.133 ( 10.464 -10.464 9.936) 17.825 6.596 ( 14.418 -14.418 -7.525) 21.734 12.762 ( 6.311 -6.311 0.036) 8.925 14.009 ( 14.998 -14.998 7.911) 22.638 15.964 ( -4.331 4.331 -2.934) 6.792 ======================= Grid point 91 (70/220) ======================= q-point: (-0.21 0.21 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 5.98e-04 3.36e-05 Number of triplets: 1000 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.365 ( 8.100 -8.100 -0.000) 11.455 3.935 ( 12.057 -12.057 -0.000) 17.051 6.159 ( 19.106 -19.106 -0.000) 27.020 12.625 ( 5.583 -5.583 -0.000) 7.896 13.690 ( 16.256 -16.256 -0.000) 22.989 16.030 ( -2.669 2.669 0.000) 3.774 ======================= Grid point 100 (71/220) ======================= q-point: ( 0.26 0.26 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 5.98e-04 3.36e-05 Number of triplets: 550 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.983 ( -0.000 0.000 15.006) 15.006 2.983 ( -0.000 0.000 15.006) 15.006 5.683 ( -0.000 0.000 36.703) 36.703 13.119 ( -0.000 0.000 17.750) 17.750 13.119 ( -0.000 0.000 17.750) 17.750 16.263 ( -0.000 0.000 2.518) 2.518 ======================= Grid point 101 (72/220) ======================= q-point: ( 0.32 0.26 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 5.98e-04 3.36e-05 Number of triplets: 1810 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 3.140 ( 0.405 -0.405 12.797) 12.810 3.204 ( -4.785 4.785 13.059) 14.708 6.111 ( -1.938 1.938 32.827) 32.941 13.316 ( 0.141 -0.141 16.261) 16.262 13.330 ( -1.019 1.019 16.799) 16.860 16.263 ( 1.180 -1.180 -0.285) 1.693 ======================= Grid point 102 (73/220) ======================= q-point: ( 0.37 0.26 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 5.98e-04 3.36e-05 Number of triplets: 1810 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 3.258 ( 1.146 -1.146 10.708) 10.830 3.488 ( -6.764 6.764 12.280) 15.566 6.517 ( -2.954 2.954 27.226) 27.544 13.479 ( 1.067 -1.067 14.030) 14.111 13.553 ( -1.725 1.725 16.394) 16.575 16.205 ( 2.055 -2.055 -2.995) 4.173 ======================= Grid point 103 (74/220) ======================= q-point: ( 0.42 0.26 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 5.98e-04 3.36e-05 Number of triplets: 1810 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 3.333 ( 2.190 -2.190 8.876) 9.401 3.785 ( -6.119 6.119 12.962) 15.585 6.866 ( -3.344 3.344 20.282) 20.826 13.584 ( 2.678 -2.678 11.448) 12.058 13.788 ( -1.854 1.854 17.044) 17.244 16.106 ( 2.215 -2.215 -5.229) 6.096 ======================= Grid point 104 (75/220) ======================= q-point: ( 0.47 0.26 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 5.98e-04 3.36e-05 Number of triplets: 1810 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 3.361 ( 3.503 -3.503 7.246) 8.778 4.061 ( -3.884 3.884 14.380) 15.393 7.130 ( -2.971 2.971 12.561) 13.245 13.616 ( 4.686 -4.686 8.812) 11.025 14.032 ( -1.332 1.332 18.806) 18.900 15.989 ( 1.664 -1.664 -7.077) 7.458 ======================= Grid point 105 (76/220) ======================= q-point: ( 0.53 0.26 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 5.98e-04 3.36e-05 Number of triplets: 1810 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 3.337 ( 5.000 -5.000 5.695) 9.079 4.290 ( -0.939 0.939 15.464) 15.521 7.287 ( -1.732 1.732 5.000) 5.568 13.572 ( 6.670 -6.670 6.309) 11.348 14.280 ( -0.005 0.005 21.187) 21.187 15.870 ( 0.546 -0.546 -8.990) 9.023 ======================= Grid point 106 (77/220) ======================= q-point: ( 0.58 0.26 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 5.98e-04 3.36e-05 Number of triplets: 1810 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 3.261 ( 6.522 -6.522 4.135) 10.108 4.456 ( 2.064 -2.064 15.246) 15.523 7.325 ( 0.359 -0.359 -1.148) 1.255 13.458 ( 8.177 -8.177 4.060) 12.256 14.509 ( 2.611 -2.611 22.942) 23.237 15.761 ( -1.263 1.263 -11.107) 11.250 ======================= Grid point 107 (78/220) ======================= q-point: (-0.37 0.26 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 5.98e-04 3.36e-05 Number of triplets: 1810 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 3.133 ( 7.847 -7.847 2.577) 11.392 4.542 ( 4.669 -4.669 12.957) 14.542 7.248 ( 3.250 -3.250 -4.600) 6.502 13.295 ( 8.858 -8.858 2.175) 12.715 14.660 ( 7.077 -7.077 20.987) 23.251 15.687 ( -4.117 4.117 -11.385) 12.787 ======================= Grid point 108 (79/220) ======================= q-point: (-0.32 0.26 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 5.98e-04 3.36e-05 Number of triplets: 1810 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.962 ( 8.731 -8.731 1.125) 12.399 4.533 ( 6.716 -6.716 7.967) 12.397 7.077 ( 6.822 -6.822 -4.352) 10.584 13.109 ( 8.604 -8.604 0.778) 12.193 14.634 ( 11.727 -11.727 11.525) 20.197 15.707 ( -6.429 6.429 -6.157) 10.981 ======================= Grid point 109 (80/220) ======================= q-point: (-0.26 0.26 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 5.98e-04 3.36e-05 Number of triplets: 1000 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.762 ( 8.980 -8.980 -0.000) 12.699 4.407 ( 8.461 -8.461 -0.000) 11.966 6.846 ( 10.743 -10.743 -0.000) 15.192 12.924 ( 7.613 -7.613 -0.000) 10.766 14.396 ( 14.083 -14.083 -0.000) 19.916 15.823 ( -6.051 6.051 0.000) 8.557 ======================= Grid point 120 (81/220) ======================= q-point: ( 0.32 0.32 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 5.98e-04 3.36e-05 Number of triplets: 550 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 3.282 ( -0.000 0.000 10.952) 10.952 3.282 ( -0.000 0.000 10.952) 10.952 6.464 ( -0.000 0.000 30.888) 30.888 13.500 ( -0.000 0.000 15.013) 15.013 13.500 ( -0.000 0.000 15.013) 15.013 16.262 ( 0.000 -0.000 -2.543) 2.543 ======================= Grid point 121 (82/220) ======================= q-point: ( 0.37 0.32 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 5.98e-04 3.36e-05 Number of triplets: 1810 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 3.392 ( 0.531 -0.531 9.100) 9.131 3.462 ( -5.297 5.297 9.369) 11.995 6.803 ( -0.152 0.152 26.997) 26.998 13.656 ( 0.640 -0.640 12.992) 13.024 13.683 ( -1.711 1.711 13.639) 13.852 16.203 ( 1.404 -1.404 -4.589) 5.001 ======================= Grid point 122 (83/220) ======================= q-point: ( 0.42 0.32 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 5.98e-04 3.36e-05 Number of triplets: 1810 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 3.467 ( 1.260 -1.260 7.414) 7.625 3.730 ( -8.490 8.490 8.684) 14.818 7.083 ( 0.400 -0.400 21.573) 21.581 13.764 ( 1.849 -1.849 10.560) 10.879 13.898 ( -3.451 3.451 13.233) 14.104 16.097 ( 2.393 -2.393 -6.042) 6.925 ======================= Grid point 123 (84/220) ======================= q-point: ( 0.47 0.32 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 5.98e-04 3.36e-05 Number of triplets: 1810 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 3.503 ( 2.274 -2.274 5.885) 6.707 4.037 ( -9.015 9.015 8.824) 15.505 7.276 ( 1.229 -1.229 14.978) 15.079 13.810 ( 3.562 -3.562 8.012) 9.463 14.149 ( -4.714 4.714 13.981) 15.489 15.960 ( 2.804 -2.804 -7.088) 8.122 ======================= Grid point 124 (85/220) ======================= q-point: ( 0.53 0.32 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 5.98e-04 3.36e-05 Number of triplets: 1810 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 3.496 ( 3.598 -3.598 4.416) 6.737 4.333 ( -7.304 7.304 9.079) 13.752 7.370 ( 2.117 -2.117 8.048) 8.587 13.783 ( 5.545 -5.545 5.547) 9.605 14.435 ( -5.117 5.117 15.640) 17.232 15.805 ( 2.801 -2.801 -8.440) 9.323 ======================= Grid point 125 (86/220) ======================= q-point: ( 0.58 0.32 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 5.98e-04 3.36e-05 Number of triplets: 1810 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 3.437 ( 5.139 -5.139 2.924) 7.834 4.569 ( -4.086 4.086 8.398) 10.193 7.369 ( 2.923 -2.923 2.214) 4.689 13.683 ( 7.418 -7.418 3.304) 10.999 14.737 ( -4.068 4.068 17.748) 18.657 15.634 ( 2.299 -2.299 -11.052) 11.520 ======================= Grid point 126 (87/220) ======================= q-point: (-0.37 0.32 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 5.98e-04 3.36e-05 Number of triplets: 1810 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 3.326 ( 6.694 -6.694 1.417) 9.572 4.702 ( -0.190 0.190 5.629) 5.636 7.297 ( 3.736 -3.736 -0.849) 5.352 13.522 ( 8.744 -8.744 1.409) 12.446 15.000 ( 1.207 -1.207 18.587) 18.665 15.461 ( -1.304 1.304 -14.259) 14.377 ======================= Grid point 127 (88/220) ======================= q-point: (-0.32 0.32 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 5.98e-04 3.36e-05 Number of triplets: 1000 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 3.163 ( 7.991 -7.991 -0.000) 11.301 4.698 ( 3.569 -3.569 -0.000) 5.047 7.189 ( 4.931 -4.931 -0.000) 6.974 13.321 ( 9.174 -9.174 -0.000) 12.975 14.970 ( 10.442 -10.442 -0.000) 14.768 15.491 ( -7.998 7.998 0.000) 11.311 ======================= Grid point 140 (89/220) ======================= q-point: ( 0.37 0.37 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 5.98e-04 3.36e-05 Number of triplets: 550 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 3.493 ( -0.000 0.000 7.407) 7.407 3.493 ( -0.000 0.000 7.407) 7.407 7.103 ( -0.000 0.000 24.303) 24.303 13.804 ( -0.000 0.000 11.185) 11.185 13.804 ( -0.000 0.000 11.185) 11.185 16.159 ( 0.000 -0.000 -5.863) 5.863 ======================= Grid point 141 (90/220) ======================= q-point: ( 0.42 0.37 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 5.98e-04 3.36e-05 Number of triplets: 1810 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 3.563 ( 0.527 -0.527 5.816) 5.864 3.640 ( -5.851 5.851 6.038) 10.244 7.348 ( 1.173 -1.173 19.876) 19.945 13.910 ( 0.957 -0.957 8.929) 9.031 13.953 ( -2.722 2.722 9.585) 10.329 16.071 ( 1.479 -1.479 -6.368) 6.702 ======================= Grid point 142 (91/220) ======================= q-point: ( 0.47 0.37 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 5.98e-04 3.36e-05 Number of triplets: 1810 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 3.602 ( 1.223 -1.223 4.352) 4.683 3.890 ( -9.819 9.819 5.193) 14.825 7.500 ( 2.810 -2.810 14.201) 14.747 13.962 ( 2.313 -2.313 6.501) 7.278 14.156 ( -5.623 5.623 8.918) 11.948 15.949 ( 2.725 -2.725 -6.161) 7.267 ======================= Grid point 143 (92/220) ======================= q-point: ( 0.53 0.37 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 5.98e-04 3.36e-05 Number of triplets: 1810 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 3.605 ( 2.240 -2.240 2.934) 4.318 4.191 ( -10.944 10.944 4.481) 16.112 7.545 ( 4.295 -4.295 8.062) 10.094 13.950 ( 4.044 -4.044 4.105) 7.039 14.416 ( -8.036 8.036 8.655) 14.285 15.804 ( 3.905 -3.905 -5.683) 7.925 ======================= Grid point 144 (93/220) ======================= q-point: ( 0.58 0.37 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 5.98e-04 3.36e-05 Number of triplets: 1810 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 3.564 ( 3.602 -3.602 1.484) 5.306 4.475 ( -9.281 9.281 3.109) 13.488 7.496 ( 5.057 -5.057 2.782) 7.673 13.869 ( 5.948 -5.948 1.890) 8.622 14.716 ( -9.604 9.604 7.398) 15.466 15.635 ( 5.430 -5.430 -4.988) 9.157 ======================= Grid point 145 (94/220) ======================= q-point: (-0.37 0.37 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 5.98e-04 3.36e-05 Number of triplets: 1000 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 3.471 ( 5.172 -5.172 -0.000) 7.314 4.667 ( -5.355 5.355 0.000) 7.573 7.394 ( 4.745 -4.745 -0.000) 6.711 13.722 ( 7.661 -7.661 -0.000) 10.834 15.001 ( -9.818 9.818 0.000) 13.885 15.449 ( 7.093 -7.093 -0.000) 10.031 ======================= Grid point 160 (95/220) ======================= q-point: ( 0.42 0.42 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 5.98e-04 3.36e-05 Number of triplets: 550 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 3.627 ( -0.000 0.000 4.271) 4.271 3.627 ( -0.000 0.000 4.271) 4.271 7.573 ( -0.000 0.000 16.024) 16.024 14.012 ( -0.000 0.000 6.830) 6.830 14.012 ( -0.000 0.000 6.830) 6.830 16.017 ( 0.000 -0.000 -5.892) 5.892 ======================= Grid point 161 (96/220) ======================= q-point: ( 0.47 0.42 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 5.98e-04 3.36e-05 Number of triplets: 1810 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 3.663 ( 0.485 -0.485 2.831) 2.913 3.743 ( -6.271 6.271 2.956) 9.348 7.705 ( 2.056 -2.056 10.768) 11.154 14.065 ( 1.124 -1.124 4.518) 4.789 14.122 ( -3.723 3.723 4.976) 7.245 15.937 ( 1.571 -1.571 -4.586) 5.096 ======================= Grid point 162 (97/220) ======================= q-point: ( 0.53 0.42 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 5.98e-04 3.36e-05 Number of triplets: 1810 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 3.669 ( 1.169 -1.169 1.434) 2.188 3.970 ( -10.546 10.546 1.730) 15.014 7.724 ( 4.132 -4.132 5.008) 7.696 14.062 ( 2.523 -2.523 2.189) 4.185 14.299 ( -7.346 7.346 3.253) 10.886 15.840 ( 3.158 -3.158 -2.680) 5.209 ======================= Grid point 163 (98/220) ======================= q-point: (-0.42 -0.58 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 5.98e-04 3.36e-05 Number of triplets: 1000 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 3.639 ( 2.214 -2.214 -0.000) 3.131 4.243 ( -11.620 11.620 0.000) 16.433 7.639 ( 5.394 -5.394 -0.000) 7.628 13.998 ( 4.194 -4.194 -0.000) 5.932 14.522 ( -9.826 9.826 0.000) 13.897 15.732 ( 4.779 -4.779 -0.000) 6.758 ======================= Grid point 181 (99/220) ======================= q-point: ( 0.47 0.47 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 5.98e-04 3.36e-05 Number of triplets: 550 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 3.692 ( -0.000 0.000 1.394) 1.394 3.692 ( -0.000 0.000 1.394) 1.394 7.827 ( -0.000 0.000 5.672) 5.672 14.118 ( -0.000 0.000 2.289) 2.289 14.118 ( -0.000 0.000 2.289) 2.289 15.915 ( 0.000 -0.000 -2.472) 2.472 ======================= Grid point 182 (100/220) ======================= q-point: (-0.47 -0.53 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 5.98e-04 3.36e-05 Number of triplets: 1000 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 3.695 ( 0.464 -0.464 -0.000) 0.656 3.777 ( -6.427 6.427 0.000) 9.089 7.832 ( 2.377 -2.377 -0.000) 3.361 14.117 ( 1.175 -1.175 -0.000) 1.661 14.180 ( -4.170 4.170 0.000) 5.897 15.881 ( 1.640 -1.640 -0.000) 2.319 ======================= Grid point 406 (101/220) ======================= q-point: ( 0.16 0.11 0.05) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 5.98e-04 3.36e-05 Number of triplets: 1810 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.403 ( -0.000 -1.064 26.666) 26.688 1.829 ( -0.000 24.546 23.350) 33.879 2.928 ( -0.000 27.096 44.624) 52.206 11.941 ( -0.000 2.708 11.918) 12.222 11.999 ( -0.000 7.241 13.326) 15.167 15.750 ( -0.000 3.294 8.472) 9.090 ======================= Grid point 407 (102/220) ======================= q-point: ( 0.21 0.11 0.05) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 5.98e-04 3.36e-05 Number of triplets: 3430 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.714 ( -5.925 -1.894 22.566) 23.408 2.273 ( 13.176 21.961 21.953) 33.732 3.848 ( -18.861 27.782 36.932) 49.916 12.129 ( -2.595 2.447 12.298) 12.805 12.264 ( 0.624 9.992 15.102) 18.119 15.895 ( -1.861 3.380 7.617) 8.538 ======================= Grid point 408 (103/220) ======================= q-point: ( 0.26 0.11 0.05) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 5.98e-04 3.36e-05 Number of triplets: 3430 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.997 ( -6.977 -3.876 18.964) 20.575 2.569 ( 17.583 18.487 20.232) 32.562 4.796 ( -23.676 25.984 29.509) 45.896 12.328 ( -3.985 0.992 11.685) 12.386 12.545 ( 3.137 11.286 15.416) 19.361 16.035 ( -2.944 2.573 5.350) 6.626 ======================= Grid point 409 (104/220) ======================= q-point: ( 0.32 0.11 0.05) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 5.98e-04 3.36e-05 Number of triplets: 3430 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.221 ( -6.055 -5.471 16.229) 18.165 2.770 ( 19.230 15.195 17.893) 30.345 5.656 ( -23.222 22.820 23.267) 40.017 12.505 ( -4.235 -0.935 10.632) 11.483 12.793 ( 6.782 11.095 14.514) 19.488 16.138 ( -3.107 1.206 2.471) 4.149 ======================= Grid point 410 (105/220) ======================= q-point: ( 0.37 0.11 0.05) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 5.98e-04 3.36e-05 Number of triplets: 3430 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.389 ( -4.289 -6.181 14.350) 16.202 2.894 ( 20.077 12.120 15.844) 28.302 6.387 ( -20.701 18.886 17.548) 33.063 12.648 ( -3.609 -2.578 9.683) 10.650 12.972 ( 10.551 9.758 12.907) 19.317 16.190 ( -2.595 -0.184 -0.147) 2.606 ======================= Grid point 411 (106/220) ======================= q-point: ( 0.42 0.11 0.05) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 5.98e-04 3.36e-05 Number of triplets: 3430 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.513 ( -2.084 -5.867 12.933) 14.354 2.957 ( 20.400 9.190 14.592) 26.712 6.968 ( -16.973 14.280 11.846) 25.146 12.755 ( -2.376 -3.428 9.062) 9.976 13.073 ( 13.481 7.748 11.228) 19.179 16.195 ( -1.892 -1.073 -1.856) 2.860 ======================= Grid point 412 (107/220) ======================= q-point: ( 0.47 0.11 0.05) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 5.98e-04 3.36e-05 Number of triplets: 3430 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.601 ( 0.595 -4.455 11.167) 12.037 2.979 ( 19.996 6.086 14.538) 25.460 7.375 ( -12.223 8.973 5.864) 16.258 12.834 ( -0.578 -3.207 8.341) 8.955 13.107 ( 14.834 5.331 10.299) 18.829 16.174 ( -1.499 -1.153 -2.439) 3.086 ======================= Grid point 413 (108/220) ======================= q-point: ( 0.53 0.11 0.05) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 5.98e-04 3.36e-05 Number of triplets: 3430 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.651 ( 4.095 -1.748 8.127) 9.266 2.980 ( 18.443 2.234 16.054) 24.554 7.586 ( -6.583 3.071 -0.393) 7.275 12.883 ( 2.299 -1.475 6.165) 6.743 13.105 ( 13.945 2.089 11.315) 18.079 16.155 ( -1.660 -0.486 -2.169) 2.774 ======================= Grid point 426 (109/220) ======================= q-point: ( 0.21 0.16 0.05) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 5.98e-04 3.36e-05 Number of triplets: 1810 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.004 ( -0.000 -5.182 24.681) 25.219 2.339 ( -0.000 19.527 20.591) 28.378 3.946 ( -0.000 17.594 42.991) 46.452 12.267 ( -0.000 -0.249 15.988) 15.990 12.356 ( -0.000 7.083 17.196) 18.597 15.957 ( -0.000 1.224 8.935) 9.018 ======================= Grid point 427 (110/220) ======================= q-point: ( 0.26 0.16 0.05) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 5.98e-04 3.36e-05 Number of triplets: 3430 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.239 ( -4.590 -6.589 22.157) 23.567 2.734 ( 8.314 18.585 18.004) 27.178 4.693 ( -11.638 19.590 35.841) 42.471 12.456 ( -2.514 -1.713 15.704) 15.996 12.647 ( 2.002 9.636 17.698) 20.250 16.064 ( -0.967 0.535 6.600) 6.692 ======================= Grid point 428 (111/220) ======================= q-point: ( 0.32 0.16 0.05) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 5.98e-04 3.36e-05 Number of triplets: 3430 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.455 ( -5.139 -8.077 19.809) 22.001 3.001 ( 13.870 15.144 17.133) 26.744 5.459 ( -16.952 19.711 27.832) 38.086 12.639 ( -3.760 -3.806 14.950) 15.878 12.924 ( 5.689 10.683 17.062) 20.919 16.138 ( -1.624 -0.382 3.344) 3.737 ======================= Grid point 429 (112/220) ======================= q-point: ( 0.37 0.16 0.05) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 5.98e-04 3.36e-05 Number of triplets: 3430 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.626 ( -3.768 -8.735 17.825) 20.204 3.171 ( 16.781 11.412 16.896) 26.407 6.160 ( -17.891 17.973 20.469) 32.590 12.796 ( -3.809 -5.769 14.139) 15.739 13.146 ( 10.027 10.194 15.828) 21.330 16.169 ( -1.933 -1.192 0.129) 2.275 ======================= Grid point 430 (113/220) ======================= q-point: ( 0.42 0.16 0.05) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 5.98e-04 3.36e-05 Number of triplets: 3430 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.752 ( -1.253 -8.180 15.785) 17.823 3.276 ( 17.900 7.562 17.440) 26.110 6.747 ( -16.302 14.848 13.650) 25.933 12.919 ( -2.788 -6.896 13.275) 15.217 13.292 ( 13.764 8.400 14.776) 21.871 16.162 ( -1.992 -1.583 -2.266) 3.407 ======================= Grid point 431 (114/220) ======================= q-point: ( 0.47 0.16 0.05) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 5.98e-04 3.36e-05 Number of triplets: 3430 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.829 ( 2.249 -6.369 13.101) 14.740 3.343 ( 17.512 3.413 18.972) 26.043 7.185 ( -13.005 10.623 7.019) 18.200 13.005 ( -0.449 -6.604 11.629) 13.380 13.371 ( 15.526 5.429 15.000) 22.261 16.133 ( -2.026 -1.354 -3.528) 4.287 ======================= Grid point 432 (115/220) ======================= q-point: ( 0.53 0.16 0.05) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 5.98e-04 3.36e-05 Number of triplets: 3430 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.853 ( 6.396 -3.786 9.734) 12.247 3.395 ( 15.991 -0.847 21.050) 26.448 7.446 ( -8.372 5.527 0.470) 10.043 13.038 ( 3.641 -4.577 8.304) 10.157 13.420 ( 14.369 1.250 17.252) 22.487 16.103 ( -2.265 -0.507 -3.868) 4.511 ======================= Grid point 433 (116/220) ======================= q-point: (-0.42 0.16 0.05) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 5.98e-04 3.36e-05 Number of triplets: 3430 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.820 ( 10.162 -1.340 6.388) 12.078 3.441 ( 14.337 -4.579 22.639) 27.185 7.512 ( -2.767 -0.096 -5.733) 6.366 13.007 ( 7.693 -2.006 4.493) 9.132 13.471 ( 12.219 -3.078 19.748) 23.426 16.088 ( -2.745 0.714 -3.800) 4.742 ======================= Grid point 434 (117/220) ======================= q-point: (-0.37 0.16 0.05) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 5.98e-04 3.36e-05 Number of triplets: 3430 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.739 ( 12.747 0.512 3.528) 13.236 3.477 ( 13.359 -7.561 23.177) 27.800 7.377 ( 3.344 -5.787 -11.101) 12.958 12.928 ( 9.617 -0.208 1.685) 9.765 13.511 ( 11.701 -6.602 20.218) 24.275 16.095 ( -3.163 1.881 -3.751) 5.254 ======================= Grid point 435 (118/220) ======================= q-point: (-0.32 0.16 0.05) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 5.98e-04 3.36e-05 Number of triplets: 3430 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.623 ( 14.216 1.831 1.142) 14.379 3.488 ( 13.167 -10.145 22.714) 28.146 7.051 ( 9.553 -11.136 -15.177) 21.110 12.825 ( 10.030 0.808 -0.219) 10.064 13.501 ( 12.748 -9.611 18.216) 24.222 16.114 ( -2.992 2.521 -3.767) 5.431 ======================= Grid point 436 (119/220) ======================= q-point: (-0.26 0.16 0.05) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 5.98e-04 3.36e-05 Number of triplets: 3430 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.481 ( 15.101 2.617 -0.782) 15.346 3.457 ( 13.597 -12.717 21.246) 28.249 6.557 ( 15.720 -15.912 -17.564) 28.439 12.711 ( 10.065 1.057 -1.434) 10.222 13.406 ( 14.492 -12.134 14.071) 23.563 16.128 ( -1.793 2.313 -3.582) 4.626 ======================= Grid point 437 (120/220) ======================= q-point: (-0.21 0.16 0.05) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 5.98e-04 3.36e-05 Number of triplets: 3430 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.316 ( 16.035 2.697 -2.041) 16.388 3.363 ( 14.439 -15.481 18.257) 27.954 5.926 ( 21.999 -20.038 -17.504) 34.524 12.583 ( 10.370 0.494 -1.920) 10.558 13.210 ( 16.153 -13.770 8.707) 22.943 16.120 ( 0.474 1.234 -2.922) 3.207 ======================= Grid point 438 (121/220) ======================= q-point: (-0.16 0.16 0.05) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 5.98e-04 3.36e-05 Number of triplets: 3430 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.126 ( 17.518 2.027 -2.115) 17.761 3.174 ( 15.485 -18.442 12.111) 26.955 5.201 ( 28.568 -23.422 -12.937) 39.142 12.438 ( 11.070 -0.668 -1.501) 11.191 12.925 ( 17.097 -14.071 3.523) 22.421 16.076 ( 3.345 -0.410 -1.691) 3.771 ======================= Grid point 439 (122/220) ======================= q-point: (-0.11 0.16 0.05) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 5.98e-04 3.36e-05 Number of triplets: 1810 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.914 ( 19.753 1.136 -0.000) 19.786 2.834 ( 17.275 -21.249 -0.000) 27.385 4.465 ( 34.587 -25.872 -0.000) 43.193 12.281 ( 11.883 -1.876 -0.000) 12.030 12.589 ( 16.841 -12.782 -0.000) 21.142 15.997 ( 6.007 -2.118 -0.000) 6.369 ======================= Grid point 446 (123/220) ======================= q-point: ( 0.26 0.21 0.05) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 5.98e-04 3.36e-05 Number of triplets: 1810 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.529 ( -0.000 -4.664 20.673) 21.193 2.774 ( -0.000 14.881 16.979) 22.578 4.897 ( -0.000 10.721 39.150) 40.592 12.662 ( -0.000 -2.553 17.824) 18.006 12.773 ( -0.000 6.785 18.526) 19.729 16.139 ( -0.000 -0.695 6.441) 6.478 ======================= Grid point 447 (124/220) ======================= q-point: ( 0.32 0.21 0.05) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 5.98e-04 3.36e-05 Number of triplets: 3430 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.718 ( -2.544 -5.653 19.050) 20.033 3.108 ( 3.835 15.031 14.419) 21.179 5.489 ( -6.658 12.287 32.897) 35.743 12.838 ( -2.410 -4.472 17.095) 17.834 13.063 ( 2.874 9.110 17.920) 20.307 16.182 ( -0.134 -1.833 3.346) 3.817 ======================= Grid point 448 (125/220) ======================= q-point: ( 0.37 0.21 0.05) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 5.98e-04 3.36e-05 Number of triplets: 3430 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.885 ( -1.708 -6.008 17.091) 18.197 3.364 ( 7.220 11.746 14.475) 19.991 6.075 ( -10.686 12.843 25.347) 30.358 13.002 ( -3.386 -6.394 16.199) 17.741 13.319 ( 6.836 9.852 16.880) 20.706 16.179 ( -0.482 -2.605 0.021) 2.649 ======================= Grid point 449 (126/220) ======================= q-point: ( 0.42 0.21 0.05) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 5.98e-04 3.36e-05 Number of triplets: 3430 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 3.009 ( 0.902 -5.433 14.805) 15.796 3.553 ( 9.304 7.209 16.254) 20.068 6.600 ( -11.997 11.941 17.577) 24.402 13.138 ( -2.659 -7.599 15.030) 17.050 13.518 ( 10.576 8.777 16.340) 21.352 16.139 ( -1.061 -2.733 -2.782) 4.042 ======================= Grid point 450 (127/220) ======================= q-point: ( 0.47 0.21 0.05) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 5.98e-04 3.36e-05 Number of triplets: 3430 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 3.079 ( 4.401 -4.223 12.178) 13.620 3.698 ( 10.168 2.537 18.732) 21.465 7.020 ( -11.025 9.588 9.986) 17.698 13.229 ( 0.195 -7.394 12.869) 14.843 13.661 ( 12.410 5.812 17.361) 22.118 16.083 ( -1.754 -2.157 -4.683) 5.446 ======================= Grid point 451 (128/220) ======================= q-point: ( 0.53 0.21 0.05) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 5.98e-04 3.36e-05 Number of triplets: 3430 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 3.090 ( 8.062 -2.946 9.447) 12.764 3.813 ( 10.328 -1.616 20.875) 23.346 7.296 ( -8.196 6.027 2.777) 10.545 13.253 ( 4.851 -5.852 9.408) 12.095 13.778 ( 11.742 1.478 20.041) 23.274 16.027 ( -2.472 -0.980 -5.773) 6.356 ======================= Grid point 452 (129/220) ======================= q-point: ( 0.58 0.21 0.05) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 5.98e-04 3.36e-05 Number of triplets: 3430 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 3.044 ( 11.269 -1.953 6.879) 13.347 3.904 ( 10.258 -4.967 21.938) 24.721 7.406 ( -3.902 1.611 -3.658) 5.586 13.201 ( 8.983 -4.163 5.849) 11.500 13.887 ( 10.618 -2.881 22.439) 24.992 15.987 ( -3.204 0.608 -6.375) 7.160 ======================= Grid point 453 (130/220) ======================= q-point: (-0.37 0.21 0.05) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 5.98e-04 3.36e-05 Number of triplets: 3430 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.947 ( 13.682 -1.188 4.563) 14.472 3.966 ( 10.151 -7.618 21.659) 25.104 7.339 ( 1.418 -3.247 -8.726) 9.418 13.094 ( 11.052 -2.846 3.095) 11.825 13.972 ( 10.829 -6.798 22.576) 25.946 15.970 ( -3.881 2.343 -6.561) 7.975 ======================= Grid point 454 (131/220) ======================= q-point: (-0.32 0.21 0.05) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 5.98e-04 3.36e-05 Number of triplets: 3430 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.810 ( 15.217 -0.454 2.517) 15.430 3.990 ( 10.064 -9.863 19.954) 24.428 7.102 ( 7.330 -8.156 -11.804) 16.112 12.961 ( 11.441 -1.698 1.155) 11.624 13.985 ( 12.334 -10.425 19.518) 25.333 15.980 ( -4.167 3.776 -5.951) 8.188 ======================= Grid point 455 (132/220) ======================= q-point: (-0.26 0.21 0.05) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 5.98e-04 3.36e-05 Number of triplets: 3430 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.647 ( 16.002 0.324 0.847) 16.028 3.960 ( 10.100 -11.999 16.461) 22.736 6.719 ( 13.509 -12.813 -12.194) 22.256 12.823 ( 11.048 -0.747 -0.050) 11.073 13.886 ( 14.362 -13.409 13.523) 23.853 16.013 ( -3.546 4.297 -4.305) 7.041 ======================= Grid point 456 (133/220) ======================= q-point: (-0.21 0.21 0.05) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 5.98e-04 3.36e-05 Number of triplets: 3430 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.472 ( 16.360 1.021 -0.165) 16.393 3.847 ( 10.511 -14.219 10.205) 20.416 6.229 ( 19.679 -17.007 -8.757) 27.444 12.689 ( 10.628 -0.234 -0.476) 10.641 13.657 ( 16.161 -15.174 6.278) 23.041 16.055 ( -1.799 3.573 -2.100) 4.518 ======================= Grid point 457 (134/220) ======================= q-point: (-0.16 0.21 0.05) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 5.98e-04 3.36e-05 Number of triplets: 1810 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.293 ( 16.732 1.496 -0.000) 16.799 3.604 ( 11.947 -16.522 -0.000) 20.389 5.695 ( 25.172 -20.563 -0.000) 32.503 12.561 ( 10.618 -0.274 -0.000) 10.622 13.320 ( 17.214 -15.413 -0.000) 23.106 16.081 ( 0.727 1.829 0.000) 1.968 ======================= Grid point 466 (135/220) ======================= q-point: ( 0.32 0.26 0.05) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 5.98e-04 3.36e-05 Number of triplets: 1810 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.956 ( -0.000 -2.486 16.384) 16.571 3.123 ( -0.000 11.330 13.293) 17.466 5.747 ( -0.000 5.670 34.441) 34.905 13.073 ( -0.000 -3.740 17.503) 17.898 13.194 ( -0.000 6.379 17.525) 18.650 16.239 ( 0.000 -2.067 1.996) 2.873 ======================= Grid point 467 (136/220) ======================= q-point: ( 0.37 0.26 0.05) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 5.98e-04 3.36e-05 Number of triplets: 3430 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 3.112 ( 0.265 -2.391 14.967) 15.159 3.406 ( -0.663 11.984 11.512) 16.631 6.204 ( -3.340 6.172 28.891) 29.731 13.230 ( -1.986 -5.372 16.518) 17.483 13.460 ( 2.807 8.469 16.218) 18.510 16.210 ( 0.431 -3.312 -0.985) 3.482 ======================= Grid point 468 (137/220) ======================= q-point: ( 0.42 0.26 0.05) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 5.98e-04 3.36e-05 Number of triplets: 3430 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 3.231 ( 2.762 -1.754 12.780) 13.193 3.675 ( -0.456 9.305 12.466) 15.563 6.622 ( -5.524 6.169 21.926) 23.437 13.369 ( -1.866 -6.411 15.193) 16.596 13.695 ( 5.485 8.791 15.538) 18.676 16.136 ( 0.242 -3.821 -3.645) 5.286 ======================= Grid point 469 (138/220) ======================= q-point: ( 0.47 0.26 0.05) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 5.98e-04 3.36e-05 Number of triplets: 3430 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 3.300 ( 5.728 -1.162 10.447) 11.971 3.915 ( 0.830 5.320 14.743) 15.695 6.968 ( -6.275 5.361 14.196) 16.421 13.466 ( 0.940 -6.343 12.896) 14.402 13.899 ( 6.713 6.904 16.645) 19.230 16.040 ( -0.544 -3.430 -5.748) 6.715 ======================= Grid point 470 (139/220) ======================= q-point: ( 0.53 0.26 0.05) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 5.98e-04 3.36e-05 Number of triplets: 3430 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 3.313 ( 8.643 -0.929 8.242) 11.979 4.116 ( 2.639 1.231 16.844) 17.093 7.209 ( -5.453 3.617 6.469) 9.201 13.491 ( 5.531 -5.510 9.598) 12.372 14.090 ( 6.494 3.358 19.456) 20.784 15.943 ( -1.656 -2.219 -7.458) 7.955 ======================= Grid point 471 (140/220) ======================= q-point: ( 0.58 0.26 0.05) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 5.98e-04 3.36e-05 Number of triplets: 3430 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 3.269 ( 11.333 -1.013 6.178) 12.947 4.268 ( 4.423 -2.489 17.765) 18.476 7.322 ( -3.108 1.041 -0.331) 3.295 13.434 ( 9.644 -4.825 6.283) 12.480 14.272 ( 6.523 -0.792 22.174) 23.127 15.859 ( -2.892 -0.298 -9.003) 9.461 ======================= Grid point 472 (141/220) ======================= q-point: (-0.37 0.26 0.05) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 5.98e-04 3.36e-05 Number of triplets: 3430 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 3.172 ( 13.627 -1.202 4.225) 14.318 4.363 ( 5.800 -5.670 16.941) 18.783 7.297 ( 0.565 -2.171 -5.197) 5.661 13.310 ( 12.029 -4.334 3.593) 13.281 14.416 ( 7.970 -5.412 22.466) 24.444 15.801 ( -4.246 2.295 -9.817) 10.939 ======================= Grid point 473 (142/220) ======================= q-point: (-0.32 0.26 0.05) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 5.98e-04 3.36e-05 Number of triplets: 3430 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 3.028 ( 15.339 -1.237 2.422) 15.578 4.391 ( 6.634 -8.294 13.986) 17.561 7.144 ( 5.266 -5.823 -7.217) 10.664 13.149 ( 12.731 -3.611 1.634) 13.334 14.457 ( 10.614 -10.241 17.944) 23.227 15.793 ( -5.385 4.977 -8.106) 10.930 ======================= Grid point 474 (143/220) ======================= q-point: (-0.26 0.26 0.05) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 5.98e-04 3.36e-05 Number of triplets: 3430 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.851 ( 16.329 -0.912 0.915) 16.380 4.334 ( 7.176 -10.482 8.445) 15.254 6.885 ( 10.542 -9.698 -5.630) 15.391 12.979 ( 12.295 -2.521 0.417) 12.558 14.337 ( 13.195 -13.751 9.047) 21.096 15.853 ( -5.335 6.167 -3.839) 9.013 ======================= Grid point 475 (144/220) ======================= q-point: (-0.21 0.26 0.05) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 5.98e-04 3.36e-05 Number of triplets: 1810 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.658 ( 16.600 -0.150 -0.000) 16.601 4.166 ( 8.144 -12.429 -0.000) 14.860 6.563 ( 15.675 -13.523 -0.000) 20.702 12.822 ( 11.392 -1.289 -0.000) 11.465 14.055 ( 15.060 -15.248 -0.000) 21.431 15.955 ( -3.921 5.422 0.000) 6.691 ======================= Grid point 486 (145/220) ======================= q-point: ( 0.37 0.32 0.05) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 5.98e-04 3.36e-05 Number of triplets: 1810 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 3.287 ( -0.000 0.114 12.249) 12.249 3.390 ( -0.000 8.947 9.942) 13.375 6.483 ( -0.000 1.841 29.198) 29.256 13.456 ( -0.000 -3.625 15.413) 15.833 13.569 ( -0.000 5.929 14.782) 15.927 16.229 ( 0.000 -2.765 -2.743) 3.895 ======================= Grid point 487 (146/220) ======================= q-point: ( 0.42 0.32 0.05) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 5.98e-04 3.36e-05 Number of triplets: 3430 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 3.406 ( 3.502 1.111 10.575) 11.195 3.643 ( -5.193 10.113 9.099) 14.562 6.816 ( -1.047 1.139 23.943) 23.993 13.587 ( -0.794 -4.431 14.173) 14.870 13.802 ( 1.317 7.799 13.302) 15.476 16.141 ( 0.741 -3.949 -4.819) 6.275 ======================= Grid point 488 (147/220) ======================= q-point: ( 0.47 0.32 0.05) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 5.98e-04 3.36e-05 Number of triplets: 3430 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 3.476 ( 6.131 1.525 8.498) 10.589 3.936 ( -6.524 9.034 9.975) 14.955 7.078 ( -1.492 0.213 17.352) 17.418 13.687 ( 1.475 -4.381 11.985) 12.846 14.033 ( 1.024 7.837 13.618) 15.745 16.017 ( 0.766 -4.371 -6.417) 7.803 ======================= Grid point 489 (148/220) ======================= q-point: ( 0.53 0.32 0.05) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 5.98e-04 3.36e-05 Number of triplets: 3430 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 3.496 ( 8.386 1.270 6.625) 10.762 4.218 ( -5.214 6.401 11.179) 13.897 7.250 ( -1.323 -0.851 10.096) 10.218 13.719 ( 5.623 -4.029 8.892) 11.266 14.278 ( -0.019 6.257 15.875) 17.063 15.879 ( 0.211 -4.002 -7.975) 8.926 ======================= Grid point 490 (149/220) ======================= q-point: ( 0.58 0.32 0.05) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 5.98e-04 3.36e-05 Number of triplets: 3430 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 3.463 ( 10.607 0.604 4.851) 11.679 4.450 ( -2.590 2.742 11.664) 12.259 7.321 ( -0.468 -1.978 3.372) 3.937 13.669 ( 9.516 -4.145 5.785) 11.883 14.538 ( 0.020 3.556 18.855) 19.187 15.738 ( -0.775 -2.758 -10.209) 10.603 ======================= Grid point 491 (150/220) ======================= q-point: (-0.37 0.32 0.05) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 5.98e-04 3.36e-05 Number of triplets: 3430 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 3.377 ( 12.738 -0.226 3.106) 13.113 4.601 ( 0.352 -1.319 10.411) 10.500 7.298 ( 1.181 -3.197 -1.301) 3.648 13.543 ( 12.155 -4.529 3.179) 13.355 14.774 ( 2.592 -1.290 20.675) 20.877 15.606 ( -2.822 0.333 -12.875) 13.184 ======================= Grid point 492 (151/220) ======================= q-point: (-0.32 0.32 0.05) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 5.98e-04 3.36e-05 Number of triplets: 3430 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 3.238 ( 14.563 -0.945 1.437) 14.664 4.645 ( 2.929 -5.138 6.600) 8.862 7.199 ( 3.731 -4.745 -2.595) 6.570 13.366 ( 13.344 -4.576 1.225) 14.159 14.868 ( 8.236 -9.256 14.242) 18.877 15.557 ( -6.540 6.139 -9.480) 13.051 ======================= Grid point 493 (152/220) ======================= q-point: (-0.26 0.32 0.05) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 5.98e-04 3.36e-05 Number of triplets: 1810 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 3.056 ( 15.830 -1.264 -0.000) 15.880 4.561 ( 5.017 -8.234 -0.000) 9.642 7.052 ( 7.045 -6.906 -0.000) 9.866 13.168 ( 13.252 -3.901 -0.000) 13.814 14.695 ( 11.570 -13.170 -0.000) 17.530 15.673 ( -6.980 7.709 0.000) 10.399 ======================= Grid point 506 (153/220) ======================= q-point: ( 0.42 0.37 0.05) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 5.98e-04 3.36e-05 Number of triplets: 1810 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 3.524 ( -0.000 2.399 8.383) 8.720 3.585 ( -0.000 7.648 6.958) 10.339 7.089 ( -0.000 -1.125 23.017) 23.045 13.775 ( -0.000 -2.381 12.054) 12.287 13.868 ( -0.000 5.505 10.985) 12.287 16.125 ( 0.000 -2.977 -5.905) 6.613 ======================= Grid point 507 (154/220) ======================= q-point: ( 0.47 0.37 0.05) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 5.98e-04 3.36e-05 Number of triplets: 3430 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 3.603 ( 5.861 3.469 6.567) 9.462 3.824 ( -8.538 9.766 6.485) 14.503 7.299 ( 0.575 -2.845 17.618) 17.856 13.872 ( 1.609 -2.220 10.282) 10.641 14.070 ( -1.939 7.287 9.797) 12.363 16.004 ( 0.993 -4.207 -6.525) 7.827 ======================= Grid point 508 (155/220) ======================= q-point: ( 0.53 0.37 0.05) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 5.98e-04 3.36e-05 Number of triplets: 3430 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 3.629 ( 7.711 3.191 4.869) 9.662 4.127 ( -10.048 10.197 6.430) 15.694 7.413 ( 1.408 -4.445 11.343) 12.263 13.912 ( 5.250 -2.005 7.395) 9.288 14.315 ( -4.907 8.060 10.518) 14.131 15.858 ( 1.629 -5.040 -6.846) 8.656 ======================= Grid point 509 (156/220) ======================= q-point: ( 0.58 0.37 0.05) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 5.98e-04 3.36e-05 Number of triplets: 3430 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 3.609 ( 9.471 2.346 3.252) 10.285 4.418 ( -8.676 8.273 5.992) 13.402 7.429 ( 2.157 -5.441 5.276) 7.880 13.873 ( 8.693 -2.571 4.455) 10.101 14.607 ( -6.749 8.245 11.759) 15.868 15.691 ( 2.286 -5.688 -7.596) 9.761 ======================= Grid point 510 (157/220) ======================= q-point: ( 0.63 0.37 0.05) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 5.98e-04 3.36e-05 Number of triplets: 3430 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 3.538 ( 11.339 1.193 1.615) 11.515 4.636 ( -5.422 4.393 4.183) 8.136 7.371 ( 2.620 -5.523 0.993) 6.193 13.758 ( 11.324 -3.626 1.934) 12.047 14.921 ( -6.962 7.484 12.393) 16.064 15.494 ( 3.113 -6.151 -9.255) 11.541 ======================= Grid point 511 (158/220) ======================= q-point: (-0.32 0.37 0.05) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 5.98e-04 3.36e-05 Number of triplets: 1810 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 3.413 ( 13.130 -0.010 -0.000) 13.130 4.725 ( -1.238 -0.535 0.000) 1.349 7.280 ( 2.963 -4.956 -0.000) 5.775 13.580 ( 12.909 -4.490 -0.000) 13.668 15.142 ( 1.815 -2.855 -0.000) 3.383 15.331 ( -3.413 2.150 0.000) 4.034 ======================= Grid point 526 (159/220) ======================= q-point: ( 0.47 0.42 0.05) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 5.98e-04 3.36e-05 Number of triplets: 1810 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 3.676 ( -0.000 3.956 4.824) 6.239 3.713 ( -0.000 7.179 4.175) 8.305 7.533 ( -0.000 -3.315 15.152) 15.510 14.006 ( -0.000 -0.545 7.784) 7.803 14.073 ( -0.000 5.173 6.692) 8.458 15.981 ( 0.000 -3.077 -5.954) 6.702 ======================= Grid point 527 (160/220) ======================= q-point: ( 0.53 0.42 0.05) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 5.98e-04 3.36e-05 Number of triplets: 3430 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 3.714 ( 6.900 4.591 3.149) 8.866 3.939 ( -10.211 10.220 3.366) 14.834 7.615 ( 1.612 -5.542 9.504) 11.120 14.054 ( 4.397 -0.049 5.299) 6.886 14.249 ( -5.808 7.316 5.566) 10.874 15.866 ( 1.364 -4.579 -4.843) 6.803 ======================= Grid point 528 (161/220) ======================= q-point: ( 0.58 0.42 0.05) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 5.98e-04 3.36e-05 Number of triplets: 3430 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 3.704 ( 8.269 3.864 1.597) 9.266 4.227 ( -11.625 11.202 2.211) 16.295 7.591 ( 2.976 -7.067 3.974) 8.637 14.026 ( 7.374 -0.715 2.465) 7.809 14.494 ( -9.298 9.444 4.350) 13.948 15.733 ( 2.893 -6.127 -3.251) 7.515 ======================= Grid point 529 (162/220) ======================= q-point: (-0.37 -0.58 0.05) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 5.98e-04 3.36e-05 Number of triplets: 1810 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 3.647 ( 9.760 2.656 -0.000) 10.115 4.488 ( -9.823 9.104 0.000) 13.393 7.490 ( 3.429 -7.153 -0.000) 7.933 13.925 ( 9.666 -2.133 -0.000) 9.898 14.760 ( -10.736 10.661 0.000) 15.130 15.587 ( 4.611 -7.733 -0.000) 9.004 ======================= Grid point 547 (163/220) ======================= q-point: ( 0.53 0.47 0.05) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 5.98e-04 3.36e-05 Number of triplets: 1810 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 3.749 ( 0.000 4.693 1.565) 4.947 3.777 ( -0.000 7.126 1.401) 7.262 7.773 ( -0.000 -4.541 5.352) 7.018 14.129 ( 0.000 0.913 2.730) 2.879 14.176 ( -0.000 4.986 2.238) 5.466 15.877 ( 0.000 -3.240 -2.530) 4.111 ======================= Grid point 548 (164/220) ======================= q-point: (-0.42 -0.53 0.05) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 5.98e-04 3.36e-05 Number of triplets: 1810 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 3.750 ( 7.167 4.916 -0.000) 8.691 3.978 ( -10.698 10.486 0.000) 14.980 7.727 ( 1.980 -6.519 -0.000) 6.813 14.115 ( 5.559 0.783 -0.000) 5.614 14.316 ( -7.524 7.580 0.000) 10.680 15.806 ( 1.609 -4.862 -0.000) 5.121 ======================= Grid point 813 (165/220) ======================= q-point: ( 0.32 0.21 0.11) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 5.98e-04 3.36e-05 Number of triplets: 1810 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.394 ( -0.000 -6.152 21.092) 21.971 3.186 ( -0.000 19.126 13.349) 23.324 5.239 ( -0.000 18.150 32.190) 36.954 12.595 ( -0.000 -2.726 15.050) 15.295 12.996 ( -0.000 12.199 18.004) 21.748 16.117 ( -0.000 -1.254 4.047) 4.237 ======================= Grid point 814 (166/220) ======================= q-point: ( 0.37 0.21 0.11) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 5.98e-04 3.36e-05 Number of triplets: 3430 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.569 ( -1.207 -6.370 20.085) 21.105 3.485 ( 8.341 16.701 11.639) 21.999 5.832 ( -8.581 16.752 25.927) 32.038 12.736 ( -1.321 -3.809 14.487) 15.038 13.325 ( 4.469 13.241 17.167) 22.136 16.128 ( -1.172 -2.802 0.973) 3.189 ======================= Grid point 815 (167/220) ======================= q-point: ( 0.42 0.21 0.11) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 5.98e-04 3.36e-05 Number of triplets: 3430 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.733 ( -0.392 -6.177 19.136) 20.112 3.662 ( 13.835 13.408 11.664) 22.522 6.398 ( -12.543 14.525 18.821) 26.880 12.870 ( -1.438 -4.440 14.220) 14.966 13.582 ( 10.126 12.591 15.785) 22.588 16.106 ( -2.456 -3.656 -1.810) 4.761 ======================= Grid point 816 (168/220) ======================= q-point: ( 0.47 0.21 0.11) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 5.98e-04 3.36e-05 Number of triplets: 3430 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.874 ( 1.645 -5.246 17.797) 18.627 3.757 ( 16.854 9.914 12.594) 23.258 6.875 ( -12.958 11.280 11.758) 20.818 12.994 ( -0.411 -4.283 13.993) 14.639 13.742 ( 15.297 10.383 14.548) 23.526 16.066 ( -3.598 -3.554 -3.713) 6.274 ======================= Grid point 817 (169/220) ======================= q-point: ( 0.53 0.21 0.11) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 5.98e-04 3.36e-05 Number of triplets: 3430 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.981 ( 4.594 -3.575 15.547) 16.601 3.801 ( 18.007 6.197 14.152) 23.726 7.217 ( -10.850 7.164 4.950) 13.912 13.099 ( 1.873 -3.224 12.970) 13.496 13.812 ( 18.296 6.921 14.323) 24.244 16.027 ( -4.353 -2.533 -4.618) 6.833 ======================= Grid point 818 (170/220) ======================= q-point: ( 0.58 0.21 0.11) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 5.98e-04 3.36e-05 Number of triplets: 3430 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 3.040 ( 8.280 -1.282 12.209) 14.808 3.817 ( 17.589 2.131 16.039) 23.898 7.397 ( -6.826 2.458 -1.387) 7.387 13.166 ( 5.652 -1.243 10.069) 11.614 13.826 ( 18.127 2.469 15.853) 24.207 16.004 ( -4.717 -0.910 -4.831) 6.813 ======================= Grid point 833 (171/220) ======================= q-point: ( 0.37 0.26 0.11) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 5.98e-04 3.36e-05 Number of triplets: 1810 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.864 ( -0.000 -5.406 19.224) 19.970 3.456 ( -0.000 16.426 10.247) 19.360 5.943 ( -0.000 11.072 28.651) 30.716 12.963 ( -0.000 -5.331 16.547) 17.384 13.403 ( -0.000 11.471 16.909) 20.433 16.171 ( 0.000 -3.697 0.526) 3.735 ======================= Grid point 834 (172/220) ======================= q-point: ( 0.42 0.26 0.11) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 5.98e-04 3.36e-05 Number of triplets: 3430 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 3.023 ( 0.351 -5.098 18.703) 19.389 3.722 ( 4.235 14.665 9.065) 17.753 6.392 ( -5.082 9.891 22.465) 25.067 13.094 ( -1.003 -5.825 16.253) 17.294 13.704 ( 4.557 12.316 15.405) 20.242 16.115 ( -0.755 -4.865 -2.236) 5.407 ======================= Grid point 835 (173/220) ======================= q-point: ( 0.47 0.26 0.11) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 5.98e-04 3.36e-05 Number of triplets: 3430 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 3.162 ( 2.627 -4.184 17.265) 17.958 3.913 ( 7.471 11.057 10.274) 16.841 6.792 ( -7.788 8.213 15.250) 18.991 13.223 ( -0.385 -5.690 15.903) 16.895 13.931 ( 9.514 11.287 14.325) 20.570 16.034 ( -2.136 -4.972 -4.470) 7.019 ======================= Grid point 836 (174/220) ======================= q-point: ( 0.53 0.26 0.11) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 5.98e-04 3.36e-05 Number of triplets: 3430 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 3.258 ( 6.055 -2.602 14.753) 16.158 4.048 ( 9.362 6.458 12.688) 17.039 7.101 ( -8.049 5.792 7.884) 12.668 13.331 ( 2.142 -4.746 14.561) 15.464 14.079 ( 13.020 8.243 14.667) 21.275 15.954 ( -3.711 -3.909 -6.038) 8.094 ======================= Grid point 837 (175/220) ======================= q-point: ( 0.58 0.26 0.11) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 5.98e-04 3.36e-05 Number of triplets: 3430 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 3.298 ( 10.010 -0.706 11.478) 15.246 4.142 ( 10.045 1.527 14.991) 18.110 7.285 ( -6.085 2.722 1.115) 6.758 13.388 ( 6.614 -3.017 11.273) 13.414 14.171 ( 13.632 3.423 16.911) 21.989 15.894 ( -4.922 -1.872 -7.077) 8.821 ======================= Grid point 838 (176/220) ======================= q-point: (-0.37 0.26 0.11) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 5.98e-04 3.36e-05 Number of triplets: 3430 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 3.275 ( 13.817 1.059 8.057) 16.030 4.197 ( 9.848 -3.145 16.061) 19.101 7.326 ( -2.222 -0.757 -4.310) 4.908 13.364 ( 11.431 -1.052 6.831) 13.358 14.238 ( 12.425 -2.225 19.279) 23.043 15.863 ( -5.571 0.745 -7.576) 9.434 ======================= Grid point 839 (177/220) ======================= q-point: (-0.32 0.26 0.11) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 5.98e-04 3.36e-05 Number of triplets: 3430 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 3.193 ( 16.897 2.488 4.967) 17.787 4.210 ( 9.106 -7.226 15.295) 19.212 7.221 ( 3.102 -4.382 -7.690) 9.378 13.266 ( 14.360 0.567 3.158) 14.714 14.264 ( 11.926 -7.556 18.587) 23.341 15.867 ( -5.718 3.423 -6.987) 9.656 ======================= Grid point 840 (178/220) ======================= q-point: (-0.26 0.26 0.11) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 5.98e-04 3.36e-05 Number of triplets: 3430 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 3.062 ( 18.947 3.634 2.435) 19.445 4.168 ( 8.181 -10.690 12.472) 18.351 6.983 ( 9.348 -7.906 -8.424) 14.862 13.131 ( 15.195 1.873 0.883) 15.335 14.200 ( 12.791 -11.723 13.795) 22.167 15.913 ( -5.204 5.328 -4.892) 8.911 ======================= Grid point 841 (179/220) ======================= q-point: (-0.21 0.26 0.11) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 5.98e-04 3.36e-05 Number of triplets: 3430 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.902 ( 19.971 4.595 0.651) 20.503 4.054 ( 7.642 -13.606 7.387) 17.265 6.641 ( 15.872 -11.127 -5.968) 20.282 12.987 ( 14.937 2.913 -0.140) 15.219 14.012 ( 14.378 -14.063 6.707) 21.201 15.991 ( -3.791 5.752 -2.148) 7.216 ======================= Grid point 842 (180/220) ======================= q-point: (-0.16 0.26 0.11) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 5.98e-04 3.36e-05 Number of triplets: 1810 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.729 ( 20.223 5.431 -0.000) 20.940 3.837 ( 8.433 -15.823 -0.000) 17.930 6.239 ( 21.782 -13.998 -0.000) 25.892 12.853 ( 14.521 3.568 -0.000) 14.953 13.707 ( 16.039 -14.484 -0.000) 21.611 16.073 ( -1.590 4.755 0.000) 5.014 ======================= Grid point 853 (181/220) ======================= q-point: ( 0.42 0.32 0.11) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 5.98e-04 3.36e-05 Number of triplets: 1810 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 3.269 ( -0.000 -1.949 15.689) 15.810 3.665 ( -0.000 14.064 7.907) 16.134 6.557 ( -0.000 4.644 24.373) 24.812 13.345 ( -0.000 -5.622 16.262) 17.206 13.764 ( -0.000 10.699 14.164) 17.751 16.138 ( 0.000 -4.990 -3.338) 6.004 ======================= Grid point 854 (182/220) ======================= q-point: ( 0.47 0.32 0.11) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 5.98e-04 3.36e-05 Number of triplets: 3430 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 3.412 ( 3.131 -1.029 14.696) 15.061 3.913 ( -0.531 12.778 7.597) 14.875 6.864 ( -2.420 3.156 18.281) 18.708 13.470 ( -0.096 -5.317 15.952) 16.815 14.027 ( 3.334 11.404 12.538) 17.273 16.026 ( -0.451 -5.828 -5.287) 7.882 ======================= Grid point 855 (183/220) ======================= q-point: ( 0.53 0.32 0.11) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 5.98e-04 3.36e-05 Number of triplets: 3430 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 3.506 ( 7.178 0.400 12.232) 14.188 4.143 ( -0.105 8.915 9.580) 13.086 7.099 ( -3.645 1.653 11.266) 11.956 13.581 ( 2.352 -4.414 14.566) 15.401 14.242 ( 5.803 9.980 12.708) 17.168 15.901 ( -1.741 -5.559 -6.930) 9.053 ======================= Grid point 856 (184/220) ======================= q-point: ( 0.58 0.32 0.11) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 5.98e-04 3.36e-05 Number of triplets: 3430 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 3.537 ( 11.010 1.649 9.312) 14.515 4.334 ( 1.292 3.921 11.627) 12.338 7.241 ( -3.424 0.115 4.391) 5.569 13.635 ( 7.165 -3.032 11.193) 13.631 14.425 ( 6.493 6.124 15.392) 17.793 15.784 ( -3.410 -3.978 -8.665) 10.126 ======================= Grid point 857 (185/220) ======================= q-point: ( 0.63 0.32 0.11) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 5.98e-04 3.36e-05 Number of triplets: 3430 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 3.505 ( 14.369 2.422 6.477) 15.946 4.464 ( 2.914 -1.215 12.168) 12.570 7.282 ( -1.605 -1.464 -1.066) 2.420 13.599 ( 12.188 -1.790 6.853) 14.097 14.585 ( 6.726 0.231 18.511) 19.697 15.693 ( -5.054 -0.793 -10.396) 11.587 ======================= Grid point 858 (186/220) ======================= q-point: (-0.32 0.32 0.11) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 5.98e-04 3.36e-05 Number of triplets: 3430 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 3.413 ( 17.110 2.841 3.887) 17.775 4.515 ( 4.108 -5.893 10.456) 12.685 7.223 ( 1.794 -3.218 -3.957) 5.407 13.480 ( 15.289 -0.912 3.288) 15.665 14.675 ( 8.270 -6.928 17.346) 20.428 15.657 ( -6.484 3.862 -9.819) 12.384 ======================= Grid point 859 (187/220) ======================= q-point: (-0.26 0.32 0.11) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 5.98e-04 3.36e-05 Number of triplets: 3430 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 3.269 ( 19.042 3.172 1.655) 19.375 4.471 ( 4.778 -9.684 6.299) 12.501 7.081 ( 6.424 -5.360 -3.602) 9.109 13.314 ( 16.259 0.049 1.027) 16.291 14.611 ( 10.441 -12.423 9.354) 18.731 15.714 ( -6.744 7.158 -4.843) 10.962 ======================= Grid point 860 (188/220) ======================= q-point: (-0.21 0.32 0.11) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 5.98e-04 3.36e-05 Number of triplets: 1810 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 3.091 ( 20.003 3.682 -0.000) 20.339 4.322 ( 5.580 -12.311 -0.000) 13.517 6.877 ( 11.481 -8.012 -0.000) 14.000 13.141 ( 15.852 1.364 -0.000) 15.911 14.374 ( 12.439 -14.304 -0.000) 18.956 15.846 ( -5.570 7.237 0.000) 9.132 ======================= Grid point 873 (189/220) ======================= q-point: ( 0.47 0.37 0.11) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 5.98e-04 3.36e-05 Number of triplets: 1810 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 3.582 ( -0.000 2.048 11.293) 11.478 3.825 ( -0.000 12.545 5.964) 13.891 7.061 ( -0.000 -0.970 19.139) 19.163 13.700 ( -0.000 -3.903 14.228) 14.753 14.050 ( -0.000 9.990 10.455) 14.460 16.026 ( 0.000 -5.467 -6.086) 8.181 ======================= Grid point 874 (190/220) ======================= q-point: ( 0.53 0.37 0.11) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 5.98e-04 3.36e-05 Number of triplets: 3430 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 3.691 ( 7.025 3.431 9.394) 12.222 4.074 ( -5.847 11.526 6.268) 14.364 7.229 ( -0.457 -2.844 13.173) 13.484 13.812 ( 2.134 -2.875 13.183) 13.661 14.280 ( 0.092 10.638 9.302) 14.132 15.881 ( -0.007 -6.338 -6.942) 9.400 ======================= Grid point 875 (191/220) ======================= q-point: ( 0.58 0.37 0.11) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 5.98e-04 3.36e-05 Number of triplets: 3430 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 3.724 ( 11.088 4.299 6.781) 13.690 4.342 ( -6.292 8.201 7.305) 12.657 7.310 ( -0.435 -4.087 6.918) 8.047 13.869 ( 7.119 -1.687 9.898) 12.308 14.519 ( -1.397 9.293 11.101) 14.544 15.723 ( -0.497 -6.431 -8.078) 10.337 ======================= Grid point 876 (192/220) ======================= q-point: ( 0.63 0.37 0.11) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 5.98e-04 3.36e-05 Number of triplets: 3430 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 3.693 ( 13.965 4.330 4.362) 15.258 4.557 ( -4.061 3.522 7.090) 8.898 7.310 ( 0.097 -4.450 1.761) 4.787 13.831 ( 12.116 -1.102 5.680) 13.427 14.779 ( -1.961 5.982 14.591) 15.892 15.558 ( -1.336 -5.173 -10.509) 11.789 ======================= Grid point 877 (193/220) ======================= q-point: (-0.32 0.37 0.11) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 5.98e-04 3.36e-05 Number of triplets: 3430 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 3.603 ( 16.327 3.911 2.082) 16.917 4.667 ( -1.008 -1.814 4.747) 5.181 7.255 ( 1.348 -4.183 -0.809) 4.469 13.703 ( 15.275 -1.109 2.232) 15.477 14.996 ( 2.299 -2.782 15.900) 16.304 15.418 ( -4.864 1.420 -12.720) 13.692 ======================= Grid point 878 (194/220) ======================= q-point: (-0.26 0.37 0.11) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 5.98e-04 3.36e-05 Number of triplets: 1810 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 3.457 ( 18.100 3.403 -0.000) 18.417 4.641 ( 1.942 -6.600 -0.000) 6.880 7.173 ( 3.531 -4.175 -0.000) 5.468 13.518 ( 16.497 -0.918 -0.000) 16.523 14.925 ( 8.269 -12.231 -0.000) 14.764 15.498 ( -8.236 8.742 0.000) 12.011 ======================= Grid point 893 (195/220) ======================= q-point: ( 0.53 0.42 0.11) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 5.98e-04 3.36e-05 Number of triplets: 1810 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 3.789 ( 0.000 5.242 6.636) 8.457 3.939 ( -0.000 11.865 3.911) 12.493 7.430 ( -0.000 -5.345 12.492) 13.588 13.987 ( 0.000 -1.035 10.288) 10.340 14.244 ( -0.000 9.445 6.330) 11.370 15.877 ( 0.000 -5.808 -6.238) 8.523 ======================= Grid point 894 (196/220) ======================= q-point: ( 0.58 0.42 0.11) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 5.98e-04 3.36e-05 Number of triplets: 3430 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 3.849 ( 10.036 6.371 4.376) 12.667 4.192 ( -9.721 11.253 3.724) 15.330 7.464 ( 0.805 -7.141 6.981) 10.018 14.056 ( 5.917 0.183 7.528) 9.576 14.455 ( -5.226 10.296 5.693) 12.873 15.729 ( 0.875 -7.176 -5.560) 9.120 ======================= Grid point 895 (197/220) ======================= q-point: ( 0.63 0.42 0.11) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 5.98e-04 3.36e-05 Number of triplets: 3430 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 3.826 ( 12.874 6.112 2.150) 14.413 4.462 ( -9.318 8.551 2.732) 12.939 7.417 ( 1.376 -7.533 2.333) 8.005 14.024 ( 11.013 0.384 3.373) 11.525 14.727 ( -8.935 10.498 5.727) 14.928 15.562 ( 2.245 -8.520 -4.682) 9.978 ======================= Grid point 896 (198/220) ======================= q-point: (-0.32 0.42 0.11) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 5.98e-04 3.36e-05 Number of triplets: 1810 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 3.743 ( 14.835 5.139 -0.000) 15.700 4.642 ( -5.863 3.755 0.000) 6.962 7.330 ( 1.457 -6.252 -0.000) 6.419 13.897 ( 13.962 -0.396 -0.000) 13.968 15.005 ( -9.684 10.135 0.000) 14.018 15.381 ( 3.928 -9.663 -0.000) 10.430 ======================= Grid point 913 (199/220) ======================= q-point: ( 0.58 0.47 0.11) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 5.98e-04 3.36e-05 Number of triplets: 1810 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 3.890 ( -0.000 6.947 2.156) 7.274 4.001 ( 0.000 11.694 1.396) 11.777 7.627 ( -0.000 -7.816 4.381) 8.960 14.156 ( 0.000 1.403 3.934) 4.177 14.341 ( -0.000 9.147 2.108) 9.387 15.766 ( 0.000 -6.313 -2.776) 6.897 ======================= Grid point 914 (200/220) ======================= q-point: (-0.37 -0.53 0.11) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 5.98e-04 3.36e-05 Number of triplets: 1810 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 3.899 ( 10.996 7.293 -0.000) 13.194 4.237 ( -10.971 11.355 0.000) 15.790 7.545 ( 1.250 -8.722 -0.000) 8.811 14.145 ( 8.135 1.627 -0.000) 8.296 14.525 ( -8.407 10.413 0.000) 13.383 15.658 ( 1.557 -7.869 -0.000) 8.022 ======================= Grid point 1219 (201/220) ======================= q-point: ( 0.47 0.32 0.16) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 5.98e-04 3.36e-05 Number of triplets: 1810 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 3.193 ( -0.000 -4.414 19.315) 19.813 4.005 ( -0.000 14.750 6.327) 16.049 6.696 ( -0.000 7.255 17.748) 19.174 13.218 ( -0.000 -4.895 16.707) 17.410 14.048 ( -0.000 13.559 13.328) 19.012 16.005 ( 0.000 -6.440 -4.302) 7.745 ======================= Grid point 1220 (202/220) ======================= q-point: ( 0.53 0.32 0.16) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 5.98e-04 3.36e-05 Number of triplets: 3430 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 3.355 ( 2.178 -3.632 18.624) 19.099 4.210 ( 3.970 12.525 6.088) 14.481 6.959 ( -3.496 4.918 11.706) 13.170 13.361 ( 0.599 -3.730 16.999) 17.414 14.313 ( 5.948 12.997 11.599) 18.408 15.878 ( -2.171 -6.897 -5.987) 9.388 ======================= Grid point 1221 (203/220) ======================= q-point: ( 0.58 0.32 0.16) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 5.98e-04 3.36e-05 Number of triplets: 3430 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 3.481 ( 5.455 -2.449 16.488) 17.539 4.345 ( 6.902 8.402 7.211) 13.047 7.152 ( -4.763 2.817 5.406) 7.737 13.499 ( 3.080 -2.413 16.038) 16.508 14.476 ( 11.387 9.840 11.173) 18.743 15.770 ( -5.268 -5.574 -7.285) 10.579 ======================= Grid point 1222 (204/220) ======================= q-point: ( 0.63 0.32 0.16) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 5.98e-04 3.36e-05 Number of triplets: 3430 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 3.548 ( 9.301 -0.870 13.187) 16.161 4.412 ( 8.375 2.962 8.323) 12.174 7.254 ( -3.558 0.911 0.007) 3.673 13.588 ( 7.555 -0.865 12.702) 14.804 14.544 ( 13.615 3.747 12.458) 18.831 15.710 ( -7.593 -2.176 -8.059) 11.284 ======================= Grid point 1239 (205/220) ======================= q-point: ( 0.53 0.37 0.16) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 5.98e-04 3.36e-05 Number of triplets: 1810 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 3.598 ( 0.000 -0.862 15.417) 15.441 4.135 ( -0.000 13.676 4.936) 14.539 7.055 ( -0.000 0.612 13.248) 13.262 13.607 ( 0.000 -3.900 16.563) 17.016 14.316 ( -0.000 12.749 9.760) 16.056 15.878 ( -0.000 -7.239 -6.531) 9.750 ======================= Grid point 1240 (206/220) ======================= q-point: ( 0.58 0.37 0.16) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 5.98e-04 3.36e-05 Number of triplets: 3430 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 3.735 ( 5.062 0.008 13.770) 14.671 4.338 ( -0.407 10.935 4.973) 12.020 7.181 ( -1.478 -1.081 7.531) 7.750 13.748 ( 2.463 -2.514 15.850) 16.236 14.546 ( 3.195 12.081 8.607) 15.174 15.718 ( -1.816 -7.625 -7.682) 10.975 ======================= Grid point 1241 (207/220) ======================= q-point: ( 0.63 0.37 0.16) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 5.98e-04 3.36e-05 Number of triplets: 3430 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 3.796 ( 9.970 1.451 10.479) 14.536 4.499 ( 0.256 5.273 5.895) 7.913 7.239 ( -1.677 -1.732 2.341) 3.360 13.836 ( 7.644 -1.105 12.383) 14.594 14.724 ( 5.044 7.891 10.552) 14.109 15.576 ( -4.600 -5.749 -9.342) 11.895 ======================= Grid point 1242 (208/220) ======================= q-point: (-0.32 0.37 0.16) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 5.98e-04 3.36e-05 Number of triplets: 3430 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 3.781 ( 13.993 2.659 6.740) 15.757 4.579 ( 1.496 -1.473 5.644) 6.022 7.238 ( -0.232 -1.630 -1.014) 1.934 13.821 ( 13.381 0.162 6.996) 15.101 14.842 ( 6.255 -1.326 13.112) 14.588 15.494 ( -7.403 0.479 -10.406) 12.779 ======================= Grid point 1243 (209/220) ======================= q-point: (-0.26 0.37 0.16) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 5.98e-04 3.36e-05 Number of triplets: 3430 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 3.693 ( 16.937 3.329 3.135) 17.544 4.557 ( 2.610 -7.502 3.522) 8.689 7.187 ( 2.941 -1.631 -1.756) 3.794 13.704 ( 16.823 1.093 2.479) 17.039 14.818 ( 7.489 -10.838 8.163) 15.497 15.540 ( -8.310 7.417 -5.634) 12.483 ======================= Grid point 1244 (210/220) ======================= q-point: (-0.21 0.37 0.16) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 5.98e-04 3.36e-05 Number of triplets: 1810 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 3.544 ( 18.548 3.540 -0.000) 18.883 4.430 ( 3.812 -11.395 -0.000) 12.016 7.093 ( 7.279 -2.624 -0.000) 7.738 13.534 ( 17.662 2.159 -0.000) 17.793 14.623 ( 9.054 -13.515 -0.000) 16.267 15.697 ( -7.319 8.340 0.000) 11.096 ======================= Grid point 1259 (211/220) ======================= q-point: ( 0.58 0.42 0.16) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 5.98e-04 3.36e-05 Number of triplets: 1810 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 3.892 ( -0.000 3.180 9.807) 10.310 4.231 ( -0.000 12.736 3.347) 13.169 7.304 ( -0.000 -5.040 8.257) 9.673 13.959 ( 0.000 -1.355 13.358) 13.427 14.497 ( -0.000 12.150 5.871) 13.494 15.717 ( -0.000 -7.964 -6.933) 10.559 ======================= Grid point 1260 (212/220) ======================= q-point: ( 0.63 0.42 0.16) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 5.98e-04 3.36e-05 Number of triplets: 3430 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 3.977 ( 8.896 4.111 7.046) 12.070 4.434 ( -5.220 9.172 3.131) 11.008 7.309 ( -0.086 -5.682 3.621) 6.738 14.058 ( 6.195 -0.064 10.210) 11.942 14.712 ( -2.628 11.624 5.678) 13.201 15.541 ( -0.320 -8.934 -6.986) 11.345 ======================= Grid point 1261 (213/220) ======================= q-point: ( 0.68 0.42 0.16) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 5.98e-04 3.36e-05 Number of triplets: 3430 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 3.957 ( 13.474 4.689 3.447) 14.677 4.600 ( -4.523 3.031 2.447) 5.969 7.271 ( 0.188 -4.551 0.559) 4.589 14.038 ( 12.661 0.708 4.577) 13.481 14.958 ( -4.815 8.306 8.522) 12.838 15.358 ( -0.580 -8.022 -8.277) 11.541 ======================= Grid point 1262 (214/220) ======================= q-point: (-0.26 0.42 0.16) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 5.98e-04 3.36e-05 Number of triplets: 1810 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 3.858 ( 15.930 4.295 -0.000) 16.499 4.648 ( -1.352 -3.274 -0.000) 3.542 7.223 ( 1.109 -2.581 -0.000) 2.809 13.902 ( 16.064 0.774 -0.000) 16.082 15.069 ( 3.860 -9.670 -0.000) 10.412 15.300 ( -8.260 7.813 0.000) 11.370 ======================= Grid point 1279 (215/220) ======================= q-point: ( 0.63 0.47 0.16) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 5.98e-04 3.36e-05 Number of triplets: 1810 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 4.045 ( -0.000 5.976 3.366) 6.858 4.284 ( 0.000 12.012 1.192) 12.071 7.433 ( -0.000 -8.381 2.816) 8.841 14.188 ( 0.000 1.232 5.583) 5.718 14.587 ( -0.000 11.836 1.948) 11.996 15.588 ( -0.000 -9.001 -3.382) 9.615 ======================= Grid point 1280 (216/220) ======================= q-point: (-0.32 -0.53 0.16) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 5.98e-04 3.36e-05 Number of triplets: 1810 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 4.058 ( 10.817 5.928 -0.000) 12.335 4.472 ( -7.488 8.366 0.000) 11.228 7.351 ( 0.424 -7.444 -0.000) 7.456 14.182 ( 8.959 1.458 -0.000) 9.077 14.786 ( -7.436 11.929 0.000) 14.057 15.446 ( 1.471 -10.346 -0.000) 10.450 ======================= Grid point 1626 (217/220) ======================= q-point: ( 0.63 0.42 0.21) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 5.98e-04 3.36e-05 Number of triplets: 1810 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 3.921 ( -0.000 -0.817 13.566) 13.591 4.496 ( -0.000 9.568 1.860) 9.747 7.218 ( -0.000 -2.031 3.710) 4.230 13.928 ( 0.000 -1.326 15.677) 15.733 14.790 ( -0.000 12.932 5.414) 14.020 15.515 ( -0.000 -9.385 -8.075) 12.381 ======================= Grid point 1627 (218/220) ======================= q-point: ( 0.68 0.42 0.21) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 5.98e-04 3.36e-05 Number of triplets: 3430 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 4.020 ( 5.867 -0.501 10.745) 12.253 4.590 ( -0.152 3.858 0.389) 3.880 7.227 ( -0.387 -0.987 0.830) 1.347 14.052 ( 5.645 -0.481 12.226) 13.475 14.963 ( 3.683 8.577 5.275) 10.722 15.339 ( -4.888 -7.145 -8.606) 12.207 ======================= Grid point 1646 (219/220) ======================= q-point: ( 0.68 0.47 0.21) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 5.98e-04 3.36e-05 Number of triplets: 1810 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 4.146 ( -0.000 2.517 5.403) 5.961 4.517 ( 0.000 7.242 0.134) 7.244 7.272 ( -0.000 -4.855 1.080) 4.973 14.209 ( 0.000 0.452 7.256) 7.270 14.873 ( -0.000 12.568 1.783) 12.694 15.357 ( -0.000 -10.816 -4.459) 11.699 ======================= Grid point 1647 (220/220) ======================= q-point: (-0.26 0.47 0.21) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 5.98e-04 3.36e-05 Number of triplets: 1810 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 4.153 ( 8.212 2.022 -0.000) 8.457 4.590 ( -2.854 1.176 0.000) 3.087 7.235 ( 0.136 -1.944 -0.000) 1.948 14.207 ( 8.518 0.607 -0.000) 8.540 15.049 ( -4.268 7.907 0.000) 8.985 15.202 ( -0.047 -7.949 -0.000) 7.949 =================== 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 1788.838 1788.838 1788.838 0.000 -0.000 -0.000 3/41154 20.0 972.959 972.959 972.959 0.000 -0.000 -0.000 3/41154 30.0 553.451 553.451 553.451 0.000 -0.000 -0.000 3/41154 40.0 409.226 409.226 409.226 0.000 -0.000 -0.000 3/41154 50.0 338.282 338.282 338.282 0.000 -0.000 -0.000 3/41154 60.0 294.611 294.611 294.611 0.000 -0.000 -0.000 3/41154 70.0 263.110 263.110 263.110 0.000 -0.000 -0.000 3/41154 80.0 237.827 237.827 237.827 0.000 -0.000 -0.000 3/41154 90.0 216.176 216.176 216.176 0.000 -0.000 -0.000 3/41154 100.0 197.036 197.036 197.036 0.000 -0.000 -0.000 3/41154 110.0 179.957 179.957 179.957 0.000 -0.000 -0.000 3/41154 120.0 164.746 164.746 164.746 0.000 -0.000 -0.000 3/41154 130.0 151.269 151.269 151.269 0.000 -0.000 -0.000 3/41154 140.0 139.380 139.380 139.380 0.000 -0.000 -0.000 3/41154 150.0 128.917 128.917 128.917 0.000 -0.000 -0.000 3/41154 160.0 119.711 119.711 119.711 0.000 -0.000 -0.000 3/41154 170.0 111.598 111.598 111.598 0.000 -0.000 -0.000 3/41154 180.0 104.430 104.430 104.430 0.000 -0.000 -0.000 3/41154 190.0 98.075 98.075 98.075 0.000 -0.000 -0.000 3/41154 200.0 92.418 92.418 92.418 0.000 -0.000 -0.000 3/41154 210.0 87.362 87.362 87.362 0.000 -0.000 -0.000 3/41154 220.0 82.823 82.823 82.823 0.000 -0.000 -0.000 3/41154 230.0 78.733 78.733 78.733 0.000 -0.000 -0.000 3/41154 240.0 75.030 75.030 75.030 0.000 -0.000 -0.000 3/41154 250.0 71.665 71.665 71.665 0.000 -0.000 -0.000 3/41154 260.0 68.595 68.595 68.595 0.000 -0.000 -0.000 3/41154 270.0 65.784 65.784 65.784 0.000 -0.000 -0.000 3/41154 280.0 63.202 63.202 63.202 0.000 -0.000 -0.000 3/41154 290.0 60.822 60.822 60.822 0.000 -0.000 -0.000 3/41154 300.0 58.621 58.621 58.621 0.000 -0.000 -0.000 3/41154 310.0 56.580 56.580 56.580 0.000 -0.000 -0.000 3/41154 320.0 54.682 54.682 54.682 0.000 -0.000 -0.000 3/41154 330.0 52.913 52.913 52.913 0.000 -0.000 -0.000 3/41154 340.0 51.259 51.259 51.259 0.000 -0.000 -0.000 3/41154 350.0 49.710 49.710 49.710 0.000 -0.000 -0.000 3/41154 360.0 48.257 48.257 48.257 0.000 -0.000 -0.000 3/41154 370.0 46.889 46.889 46.889 0.000 -0.000 -0.000 3/41154 380.0 45.601 45.601 45.601 0.000 -0.000 -0.000 3/41154 390.0 44.384 44.384 44.384 0.000 -0.000 -0.000 3/41154 400.0 43.233 43.233 43.233 0.000 -0.000 -0.000 3/41154 410.0 42.144 42.144 42.144 0.000 -0.000 -0.000 3/41154 420.0 41.110 41.110 41.110 0.000 -0.000 -0.000 3/41154 430.0 40.127 40.127 40.127 0.000 -0.000 -0.000 3/41154 440.0 39.193 39.193 39.193 0.000 -0.000 -0.000 3/41154 450.0 38.303 38.303 38.303 0.000 -0.000 -0.000 3/41154 460.0 37.454 37.454 37.454 0.000 -0.000 -0.000 3/41154 470.0 36.643 36.643 36.643 0.000 -0.000 -0.000 3/41154 480.0 35.868 35.868 35.868 0.000 -0.000 -0.000 3/41154 490.0 35.126 35.126 35.126 0.000 -0.000 -0.000 3/41154 500.0 34.415 34.415 34.415 0.000 -0.000 -0.000 3/41154 510.0 33.734 33.734 33.734 0.000 -0.000 -0.000 3/41154 520.0 33.080 33.080 33.080 0.000 -0.000 -0.000 3/41154 530.0 32.452 32.452 32.452 0.000 -0.000 -0.000 3/41154 540.0 31.848 31.848 31.848 0.000 -0.000 -0.000 3/41154 550.0 31.267 31.267 31.267 0.000 -0.000 -0.000 3/41154 560.0 30.707 30.707 30.707 0.000 -0.000 -0.000 3/41154 570.0 30.168 30.168 30.168 0.000 -0.000 -0.000 3/41154 580.0 29.648 29.648 29.648 0.000 -0.000 -0.000 3/41154 590.0 29.146 29.146 29.146 0.000 -0.000 -0.000 3/41154 600.0 28.661 28.661 28.661 0.000 -0.000 -0.000 3/41154 610.0 28.193 28.193 28.193 0.000 -0.000 -0.000 3/41154 620.0 27.740 27.740 27.740 0.000 -0.000 -0.000 3/41154 630.0 27.302 27.302 27.302 0.000 -0.000 -0.000 3/41154 640.0 26.878 26.878 26.878 0.000 -0.000 -0.000 3/41154 650.0 26.467 26.467 26.467 0.000 -0.000 -0.000 3/41154 660.0 26.069 26.069 26.069 0.000 -0.000 -0.000 3/41154 670.0 25.683 25.683 25.683 0.000 -0.000 -0.000 3/41154 680.0 25.308 25.308 25.308 0.000 -0.000 -0.000 3/41154 690.0 24.945 24.945 24.945 0.000 -0.000 -0.000 3/41154 700.0 24.592 24.592 24.592 0.000 -0.000 -0.000 3/41154 710.0 24.249 24.249 24.249 0.000 -0.000 -0.000 3/41154 720.0 23.916 23.916 23.916 0.000 -0.000 -0.000 3/41154 730.0 23.592 23.592 23.592 0.000 -0.000 -0.000 3/41154 740.0 23.276 23.276 23.276 0.000 -0.000 -0.000 3/41154 750.0 22.970 22.970 22.970 0.000 -0.000 -0.000 3/41154 760.0 22.671 22.671 22.671 0.000 -0.000 -0.000 3/41154 770.0 22.381 22.381 22.381 0.000 -0.000 -0.000 3/41154 780.0 22.097 22.097 22.097 0.000 -0.000 -0.000 3/41154 790.0 21.821 21.821 21.821 0.000 -0.000 -0.000 3/41154 800.0 21.552 21.552 21.552 0.000 -0.000 -0.000 3/41154 810.0 21.290 21.290 21.290 0.000 -0.000 -0.000 3/41154 820.0 21.034 21.034 21.034 0.000 -0.000 -0.000 3/41154 830.0 20.784 20.784 20.784 0.000 -0.000 -0.000 3/41154 840.0 20.541 20.541 20.541 0.000 -0.000 -0.000 3/41154 850.0 20.303 20.303 20.303 0.000 -0.000 -0.000 3/41154 860.0 20.070 20.070 20.070 0.000 -0.000 -0.000 3/41154 870.0 19.843 19.843 19.843 0.000 -0.000 -0.000 3/41154 880.0 19.621 19.621 19.621 0.000 -0.000 -0.000 3/41154 890.0 19.404 19.404 19.404 0.000 -0.000 -0.000 3/41154 900.0 19.192 19.192 19.192 0.000 -0.000 -0.000 3/41154 910.0 18.985 18.985 18.985 0.000 -0.000 -0.000 3/41154 920.0 18.782 18.782 18.782 0.000 -0.000 -0.000 3/41154 930.0 18.583 18.583 18.583 0.000 -0.000 -0.000 3/41154 940.0 18.389 18.389 18.389 0.000 -0.000 -0.000 3/41154 950.0 18.198 18.198 18.198 0.000 -0.000 -0.000 3/41154 960.0 18.012 18.012 18.012 0.000 -0.000 -0.000 3/41154 970.0 17.829 17.829 17.829 0.000 -0.000 -0.000 3/41154 980.0 17.651 17.651 17.651 0.000 -0.000 -0.000 3/41154 990.0 17.475 17.475 17.475 0.000 -0.000 -0.000 3/41154 1000.0 17.304 17.304 17.304 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 19:03:21]------------------------- _ ___ _ __ __| | / _ \ '_ \ / _` | | __/ | | | (_| | \___|_| |_|\__,_|