----------------------------- ------- calculate fc2 ------- ----------------------------- _ _ __ | |__ ___ _ __ ___ _ __ _ _ | '_ \| '_ \ / _ \| '_ \ / _ \ | '_ \| | | | | |_) | | | | (_) | | | | (_) || |_) | |_| | | .__/|_| |_|\___/|_| |_|\___(_) .__/ \__, | |_| |_| |___/ 2.47.1 -------------------------[time 2026-01-07 19:36:49]------------------------- Compiled with OpenMP support (max 32 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: [1 1 1] Primitive matrix: [0. 0.5 0.5] [0.5 0. 0.5] [0.5 0.5 0. ] Spacegroup: Fd-3m (227) Number of symmetry operations in supercell: 192 ------------------------------ primitive cell ------------------------------ Lattice vectors: a 0.000000000000000 4.054248860000000 4.054248860000000 b 4.054248860000000 0.000000000000000 4.054248860000000 c 4.054248860000000 4.054248860000000 0.000000000000000 Atomic positions (fractional): *1 O 0.88860178072841 0.88860178072841 0.33419465781476 15.999 2 O 0.36139821927159 0.91580534218524 0.36139821927159 15.999 3 O 0.91580534218524 0.36139821927159 0.36139821927159 15.999 4 O 0.36139821927159 0.36139821927159 0.36139821927159 15.999 5 O 0.33419465781476 0.88860178072841 0.88860178072841 15.999 6 O 0.88860178072841 0.88860178072841 0.88860178072841 15.999 7 O 0.36139821927159 0.36139821927159 0.91580534218524 15.999 8 O 0.88860178072841 0.33419465781476 0.88860178072841 15.999 *9 Mg 0.50000000000000 0.50000000000000 0.50000000000000 24.305 10 Mg 0.75000000000000 0.75000000000000 0.75000000000000 24.305 *11 Al 0.12500000000000 0.62500000000000 0.12500000000000 26.982 12 Al 0.12500000000000 0.12500000000000 0.62500000000000 26.982 13 Al 0.12500000000000 0.12500000000000 0.12500000000000 26.982 14 Al 0.62500000000000 0.12500000000000 0.12500000000000 26.982 -------------------------------- unit cell --------------------------------- Lattice vectors: a 8.108497719999999 0.000000000000000 0.000000000000000 b 0.000000000000000 8.108497719999999 0.000000000000000 c 0.000000000000000 0.000000000000000 8.108497719999999 Atomic positions (fractional): *1 O 0.11139821927159 0.11139821927159 0.88860178072841 15.999 > 1 2 O 0.13860178072841 0.86139821927159 0.63860178072841 15.999 > 2 3 O 0.86139821927159 0.13860178072841 0.63860178072841 15.999 > 3 4 O 0.36139821927159 0.86139821927159 0.86139821927159 15.999 > 4 5 O 0.38860178072841 0.11139821927159 0.61139821927159 15.999 > 5 6 O 0.38860178072841 0.38860178072841 0.88860178072841 15.999 > 6 7 O 0.63860178072841 0.13860178072841 0.86139821927159 15.999 > 7 8 O 0.11139821927159 0.38860178072841 0.61139821927159 15.999 > 8 9 O 0.11139821927159 0.61139821927159 0.38860178072841 15.999 > 1 10 O 0.13860178072841 0.36139821927159 0.13860178072841 15.999 > 2 11 O 0.86139821927159 0.63860178072841 0.13860178072841 15.999 > 3 12 O 0.36139821927159 0.36139821927159 0.36139821927159 15.999 > 4 13 O 0.38860178072841 0.61139821927159 0.11139821927159 15.999 > 5 14 O 0.38860178072841 0.88860178072841 0.38860178072841 15.999 > 6 15 O 0.63860178072841 0.63860178072841 0.36139821927159 15.999 > 7 16 O 0.11139821927159 0.88860178072841 0.11139821927159 15.999 > 8 17 O 0.61139821927159 0.11139821927159 0.38860178072841 15.999 > 1 18 O 0.63860178072841 0.86139821927159 0.13860178072841 15.999 > 2 19 O 0.36139821927159 0.13860178072841 0.13860178072841 15.999 > 3 20 O 0.86139821927159 0.86139821927159 0.36139821927159 15.999 > 4 21 O 0.88860178072841 0.11139821927159 0.11139821927159 15.999 > 5 22 O 0.88860178072841 0.38860178072841 0.38860178072841 15.999 > 6 23 O 0.13860178072841 0.13860178072841 0.36139821927159 15.999 > 7 24 O 0.61139821927159 0.38860178072841 0.11139821927159 15.999 > 8 25 O 0.61139821927159 0.61139821927159 0.88860178072841 15.999 > 1 26 O 0.63860178072841 0.36139821927159 0.63860178072841 15.999 > 2 27 O 0.36139821927159 0.63860178072841 0.63860178072841 15.999 > 3 28 O 0.86139821927159 0.36139821927159 0.86139821927159 15.999 > 4 29 O 0.88860178072841 0.61139821927159 0.61139821927159 15.999 > 5 30 O 0.88860178072841 0.88860178072841 0.88860178072841 15.999 > 6 31 O 0.13860178072841 0.63860178072841 0.86139821927159 15.999 > 7 32 O 0.61139821927159 0.88860178072841 0.61139821927159 15.999 > 8 *33 Mg 0.50000000000000 0.00000000000000 0.00000000000000 24.305 > 9 34 Mg 0.25000000000000 0.25000000000000 0.75000000000000 24.305 > 10 35 Mg 0.50000000000000 0.50000000000000 0.50000000000000 24.305 > 9 36 Mg 0.25000000000000 0.75000000000000 0.25000000000000 24.305 > 10 37 Mg 0.00000000000000 0.00000000000000 0.50000000000000 24.305 > 9 38 Mg 0.75000000000000 0.25000000000000 0.25000000000000 24.305 > 10 39 Mg 0.00000000000000 0.50000000000000 0.00000000000000 24.305 > 9 40 Mg 0.75000000000000 0.75000000000000 0.75000000000000 24.305 > 10 *41 Al 0.37500000000000 0.62500000000000 0.87500000000000 26.982 > 11 42 Al 0.37500000000000 0.87500000000000 0.62500000000000 26.982 > 12 43 Al 0.12500000000000 0.62500000000000 0.62500000000000 26.982 > 13 44 Al 0.12500000000000 0.87500000000000 0.87500000000000 26.982 > 14 45 Al 0.37500000000000 0.12500000000000 0.37500000000000 26.982 > 11 46 Al 0.37500000000000 0.37500000000000 0.12500000000000 26.982 > 12 47 Al 0.12500000000000 0.12500000000000 0.12500000000000 26.982 > 13 48 Al 0.12500000000000 0.37500000000000 0.37500000000000 26.982 > 14 49 Al 0.87500000000000 0.62500000000000 0.37500000000000 26.982 > 11 50 Al 0.87500000000000 0.87500000000000 0.12500000000000 26.982 > 12 51 Al 0.62500000000000 0.62500000000000 0.12500000000000 26.982 > 13 52 Al 0.62500000000000 0.87500000000000 0.37500000000000 26.982 > 14 53 Al 0.87500000000000 0.12500000000000 0.87500000000000 26.982 > 11 54 Al 0.87500000000000 0.37500000000000 0.62500000000000 26.982 > 12 55 Al 0.62500000000000 0.12500000000000 0.62500000000000 26.982 > 13 56 Al 0.62500000000000 0.37500000000000 0.87500000000000 26.982 > 14 -------------------------------- super cell -------------------------------- Lattice vectors: a 8.108497719999999 0.000000000000000 0.000000000000000 b 0.000000000000000 8.108497719999999 0.000000000000000 c 0.000000000000000 0.000000000000000 8.108497719999999 Atomic positions (fractional): *1 O 0.11139821927159 0.11139821927159 0.88860178072841 15.999 > 1 2 O 0.13860178072841 0.86139821927159 0.63860178072841 15.999 > 2 3 O 0.86139821927159 0.13860178072841 0.63860178072841 15.999 > 3 4 O 0.36139821927159 0.86139821927159 0.86139821927159 15.999 > 4 5 O 0.38860178072841 0.11139821927159 0.61139821927159 15.999 > 5 6 O 0.38860178072841 0.38860178072841 0.88860178072841 15.999 > 6 7 O 0.63860178072841 0.13860178072841 0.86139821927159 15.999 > 7 8 O 0.11139821927159 0.38860178072841 0.61139821927159 15.999 > 8 9 O 0.11139821927159 0.61139821927159 0.38860178072841 15.999 > 1 10 O 0.13860178072841 0.36139821927159 0.13860178072841 15.999 > 2 11 O 0.86139821927159 0.63860178072841 0.13860178072841 15.999 > 3 12 O 0.36139821927159 0.36139821927159 0.36139821927159 15.999 > 4 13 O 0.38860178072841 0.61139821927159 0.11139821927159 15.999 > 5 14 O 0.38860178072841 0.88860178072841 0.38860178072841 15.999 > 6 15 O 0.63860178072841 0.63860178072841 0.36139821927159 15.999 > 7 16 O 0.11139821927159 0.88860178072841 0.11139821927159 15.999 > 8 17 O 0.61139821927159 0.11139821927159 0.38860178072841 15.999 > 1 18 O 0.63860178072841 0.86139821927159 0.13860178072841 15.999 > 2 19 O 0.36139821927159 0.13860178072841 0.13860178072841 15.999 > 3 20 O 0.86139821927159 0.86139821927159 0.36139821927159 15.999 > 4 21 O 0.88860178072841 0.11139821927159 0.11139821927159 15.999 > 5 22 O 0.88860178072841 0.38860178072841 0.38860178072841 15.999 > 6 23 O 0.13860178072841 0.13860178072841 0.36139821927159 15.999 > 7 24 O 0.61139821927159 0.38860178072841 0.11139821927159 15.999 > 8 25 O 0.61139821927159 0.61139821927159 0.88860178072841 15.999 > 1 26 O 0.63860178072841 0.36139821927159 0.63860178072841 15.999 > 2 27 O 0.36139821927159 0.63860178072841 0.63860178072841 15.999 > 3 28 O 0.86139821927159 0.36139821927159 0.86139821927159 15.999 > 4 29 O 0.88860178072841 0.61139821927159 0.61139821927159 15.999 > 5 30 O 0.88860178072841 0.88860178072841 0.88860178072841 15.999 > 6 31 O 0.13860178072841 0.63860178072841 0.86139821927159 15.999 > 7 32 O 0.61139821927159 0.88860178072841 0.61139821927159 15.999 > 8 *33 Mg 0.50000000000000 0.00000000000000 0.00000000000000 24.305 > 9 34 Mg 0.25000000000000 0.25000000000000 0.75000000000000 24.305 > 10 35 Mg 0.50000000000000 0.50000000000000 0.50000000000000 24.305 > 9 36 Mg 0.25000000000000 0.75000000000000 0.25000000000000 24.305 > 10 37 Mg 0.00000000000000 0.00000000000000 0.50000000000000 24.305 > 9 38 Mg 0.75000000000000 0.25000000000000 0.25000000000000 24.305 > 10 39 Mg 0.00000000000000 0.50000000000000 0.00000000000000 24.305 > 9 40 Mg 0.75000000000000 0.75000000000000 0.75000000000000 24.305 > 10 *41 Al 0.37500000000000 0.62500000000000 0.87500000000000 26.982 > 11 42 Al 0.37500000000000 0.87500000000000 0.62500000000000 26.982 > 12 43 Al 0.12500000000000 0.62500000000000 0.62500000000000 26.982 > 13 44 Al 0.12500000000000 0.87500000000000 0.87500000000000 26.982 > 14 45 Al 0.37500000000000 0.12500000000000 0.37500000000000 26.982 > 11 46 Al 0.37500000000000 0.37500000000000 0.12500000000000 26.982 > 12 47 Al 0.12500000000000 0.12500000000000 0.12500000000000 26.982 > 13 48 Al 0.12500000000000 0.37500000000000 0.37500000000000 26.982 > 14 49 Al 0.87500000000000 0.62500000000000 0.37500000000000 26.982 > 11 50 Al 0.87500000000000 0.87500000000000 0.12500000000000 26.982 > 12 51 Al 0.62500000000000 0.62500000000000 0.12500000000000 26.982 > 13 52 Al 0.62500000000000 0.87500000000000 0.37500000000000 26.982 > 14 53 Al 0.87500000000000 0.12500000000000 0.87500000000000 26.982 > 11 54 Al 0.87500000000000 0.37500000000000 0.62500000000000 26.982 > 12 55 Al 0.62500000000000 0.12500000000000 0.62500000000000 26.982 > 13 56 Al 0.62500000000000 0.37500000000000 0.87500000000000 26.982 > 14 ---------------------------------------------------------------------------- NAC parameters were read from "phonopy_mlp_eval_fc2_dataset.yaml.xz". --------------------------- Dielectric constant ---------------------------- 3.1023323 0.0000000 0.0000000 0.0000000 3.1023323 0.0000000 0.0000000 0.0000000 3.1023323 -------------------------- Born effective charges -------------------------- 1 O -1.8948341 0.0027432 -0.0027432 0.0027432 -1.8948341 -0.0027432 -0.0027432 -0.0027432 -1.8948341 2 O -1.8948341 -0.0027432 0.0027432 -0.0027432 -1.8948341 -0.0027432 0.0027432 -0.0027432 -1.8948341 3 O -1.8948341 -0.0027432 -0.0027432 -0.0027432 -1.8948341 0.0027432 -0.0027432 0.0027432 -1.8948341 4 O -1.8948341 0.0027432 0.0027432 0.0027432 -1.8948341 0.0027432 0.0027432 0.0027432 -1.8948341 5 O -1.8948341 -0.0027432 -0.0027432 -0.0027432 -1.8948341 0.0027432 -0.0027432 0.0027432 -1.8948341 6 O -1.8948341 0.0027432 0.0027432 0.0027432 -1.8948341 0.0027432 0.0027432 0.0027432 -1.8948341 7 O -1.8948341 0.0027432 -0.0027432 0.0027432 -1.8948341 -0.0027432 -0.0027432 -0.0027432 -1.8948341 8 O -1.8948341 -0.0027432 0.0027432 -0.0027432 -1.8948341 -0.0027432 0.0027432 -0.0027432 -1.8948341 9 Mg 2.0368184 0.0000000 0.0000000 0.0000000 2.0368184 0.0000000 0.0000000 0.0000000 2.0368184 10 Mg 2.0368184 0.0000000 0.0000000 0.0000000 2.0368184 0.0000000 0.0000000 0.0000000 2.0368184 11 Al 2.7712590 -0.2832299 0.2832299 -0.2832299 2.7712590 -0.2832299 0.2832299 -0.2832299 2.7712590 12 Al 2.7712590 0.2832299 -0.2832299 0.2832299 2.7712590 -0.2832299 -0.2832299 -0.2832299 2.7712590 13 Al 2.7712590 0.2832299 0.2832299 0.2832299 2.7712590 0.2832299 0.2832299 0.2832299 2.7712590 14 Al 2.7712590 -0.2832299 -0.2832299 -0.2832299 2.7712590 0.2832299 -0.2832299 0.2832299 2.7712590 ---------------------------------------------------------------------------- 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: 168/168 Permutation basis: 4641/4641 Construct permutation basis matrix. Finding block diagonal structure in projector. Using scipy connected_components. Rank of projector: 103 Number of blocks in projector: 103 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: 56 Use standard eigh solver. --- Eigsh_solver_block: 2 / 2 --- Block_size: 47 Use standard eigh solver. Tree of FC basis block matrices: - (103, 98), data: False |-- (47, 44), data: True |-- (56, 54), data: True ----- Solver_atoms: 1 -- 56 / 56 Time (Solver_compr_matrix_reshape): 0.001 Solver_block: 80 / 80 - Time: 0.017 Solver: Calculate X.T @ X and X.T @ y (disp @ compr @ eigvecs).T @ (disp @ compr @ eigvecs): 0.018 --------------------------------- Symfc end -------------------------------- Max drift of force constants: -0.00000000 (zz) -0.00000000 (zz) Permutation basis: 168/168 Permutation basis: 4641/4641 Construct permutation basis matrix. Finding block diagonal structure in projector. Using scipy connected_components. Rank of projector: 103 Number of blocks in projector: 103 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: 56 Use standard eigh solver. --- Eigsh_solver_block: 2 / 2 --- Block_size: 47 Use standard eigh solver. Tree of FC basis block matrices: - (103, 98), data: False |-- (47, 44), data: True |-- (56, 54), data: True Max drift after symmetrization by symfc projector: -0.00000000 (zz) -0.00000000 (zz) 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 19:36:51]------------------------- _ ___ _ __ __| | / _ \ '_ \ / _` | | __/ | | | (_| | \___|_| |_|\__,_| ---------------------------- ------ calculate fc3 ------- ---------------------------- _ _____ _ __ | |__ ___ _ __ ___|___ / _ __ _ _ | '_ \| '_ \ / _ \| '_ \ / _ \ |_ \| '_ \| | | | | |_) | | | | (_) | | | | (_) |__) | |_) | |_| | | .__/|_| |_|\___/|_| |_|\___/____/| .__/ \__, | |_| |_| |___/ 3.23.0 -------------------------[time 2026-01-07 19:36:52]------------------------- Compiled with OpenMP support (max 32 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): [1 1 1] Primitive matrix: [0. 0.5 0.5] [0.5 0. 0.5] [0.5 0.5 0. ] Spacegroup: Fd-3m (227) ------------------------------ primitive cell ------------------------------ Lattice vectors: a 0.000000000000000 4.054248860000000 4.054248860000000 b 4.054248860000000 0.000000000000000 4.054248860000000 c 4.054248860000000 4.054248860000000 0.000000000000000 Atomic positions (fractional): 1 O 0.88860178072841 0.88860178072841 0.33419465781476 15.999 2 O 0.36139821927159 0.91580534218524 0.36139821927159 15.999 3 O 0.91580534218524 0.36139821927159 0.36139821927159 15.999 4 O 0.36139821927159 0.36139821927159 0.36139821927159 15.999 5 O 0.33419465781476 0.88860178072841 0.88860178072841 15.999 6 O 0.88860178072841 0.88860178072841 0.88860178072841 15.999 7 O 0.36139821927159 0.36139821927159 0.91580534218524 15.999 8 O 0.88860178072841 0.33419465781476 0.88860178072841 15.999 9 Mg 0.50000000000000 0.50000000000000 0.50000000000000 24.305 10 Mg 0.75000000000000 0.75000000000000 0.75000000000000 24.305 11 Al 0.12500000000000 0.62500000000000 0.12500000000000 26.982 12 Al 0.12500000000000 0.12500000000000 0.62500000000000 26.982 13 Al 0.12500000000000 0.12500000000000 0.12500000000000 26.982 14 Al 0.62500000000000 0.12500000000000 0.12500000000000 26.982 -------------------------------- supercell --------------------------------- Lattice vectors: a 8.108497719999999 0.000000000000000 0.000000000000000 b 0.000000000000000 8.108497719999999 0.000000000000000 c 0.000000000000000 0.000000000000000 8.108497719999999 Atomic positions (fractional): 1 O 0.11139821927159 0.11139821927159 0.88860178072841 15.999 > 1 2 O 0.13860178072841 0.86139821927159 0.63860178072841 15.999 > 2 3 O 0.86139821927159 0.13860178072841 0.63860178072841 15.999 > 3 4 O 0.36139821927159 0.86139821927159 0.86139821927159 15.999 > 4 5 O 0.38860178072841 0.11139821927159 0.61139821927159 15.999 > 5 6 O 0.38860178072841 0.38860178072841 0.88860178072841 15.999 > 6 7 O 0.63860178072841 0.13860178072841 0.86139821927159 15.999 > 7 8 O 0.11139821927159 0.38860178072841 0.61139821927159 15.999 > 8 9 O 0.11139821927159 0.61139821927159 0.38860178072841 15.999 > 1 10 O 0.13860178072841 0.36139821927159 0.13860178072841 15.999 > 2 11 O 0.86139821927159 0.63860178072841 0.13860178072841 15.999 > 3 12 O 0.36139821927159 0.36139821927159 0.36139821927159 15.999 > 4 13 O 0.38860178072841 0.61139821927159 0.11139821927159 15.999 > 5 14 O 0.38860178072841 0.88860178072841 0.38860178072841 15.999 > 6 15 O 0.63860178072841 0.63860178072841 0.36139821927159 15.999 > 7 16 O 0.11139821927159 0.88860178072841 0.11139821927159 15.999 > 8 17 O 0.61139821927159 0.11139821927159 0.38860178072841 15.999 > 1 18 O 0.63860178072841 0.86139821927159 0.13860178072841 15.999 > 2 19 O 0.36139821927159 0.13860178072841 0.13860178072841 15.999 > 3 20 O 0.86139821927159 0.86139821927159 0.36139821927159 15.999 > 4 21 O 0.88860178072841 0.11139821927159 0.11139821927159 15.999 > 5 22 O 0.88860178072841 0.38860178072841 0.38860178072841 15.999 > 6 23 O 0.13860178072841 0.13860178072841 0.36139821927159 15.999 > 7 24 O 0.61139821927159 0.38860178072841 0.11139821927159 15.999 > 8 25 O 0.61139821927159 0.61139821927159 0.88860178072841 15.999 > 1 26 O 0.63860178072841 0.36139821927159 0.63860178072841 15.999 > 2 27 O 0.36139821927159 0.63860178072841 0.63860178072841 15.999 > 3 28 O 0.86139821927159 0.36139821927159 0.86139821927159 15.999 > 4 29 O 0.88860178072841 0.61139821927159 0.61139821927159 15.999 > 5 30 O 0.88860178072841 0.88860178072841 0.88860178072841 15.999 > 6 31 O 0.13860178072841 0.63860178072841 0.86139821927159 15.999 > 7 32 O 0.61139821927159 0.88860178072841 0.61139821927159 15.999 > 8 33 Mg 0.50000000000000 0.00000000000000 0.00000000000000 24.305 > 33 34 Mg 0.25000000000000 0.25000000000000 0.75000000000000 24.305 > 34 35 Mg 0.50000000000000 0.50000000000000 0.50000000000000 24.305 > 33 36 Mg 0.25000000000000 0.75000000000000 0.25000000000000 24.305 > 34 37 Mg 0.00000000000000 0.00000000000000 0.50000000000000 24.305 > 33 38 Mg 0.75000000000000 0.25000000000000 0.25000000000000 24.305 > 34 39 Mg 0.00000000000000 0.50000000000000 0.00000000000000 24.305 > 33 40 Mg 0.75000000000000 0.75000000000000 0.75000000000000 24.305 > 34 41 Al 0.37500000000000 0.62500000000000 0.87500000000000 26.982 > 41 42 Al 0.37500000000000 0.87500000000000 0.62500000000000 26.982 > 42 43 Al 0.12500000000000 0.62500000000000 0.62500000000000 26.982 > 43 44 Al 0.12500000000000 0.87500000000000 0.87500000000000 26.982 > 44 45 Al 0.37500000000000 0.12500000000000 0.37500000000000 26.982 > 41 46 Al 0.37500000000000 0.37500000000000 0.12500000000000 26.982 > 42 47 Al 0.12500000000000 0.12500000000000 0.12500000000000 26.982 > 43 48 Al 0.12500000000000 0.37500000000000 0.37500000000000 26.982 > 44 49 Al 0.87500000000000 0.62500000000000 0.37500000000000 26.982 > 41 50 Al 0.87500000000000 0.87500000000000 0.12500000000000 26.982 > 42 51 Al 0.62500000000000 0.62500000000000 0.12500000000000 26.982 > 43 52 Al 0.62500000000000 0.87500000000000 0.37500000000000 26.982 > 44 53 Al 0.87500000000000 0.12500000000000 0.87500000000000 26.982 > 41 54 Al 0.87500000000000 0.37500000000000 0.62500000000000 26.982 > 42 55 Al 0.62500000000000 0.12500000000000 0.62500000000000 26.982 > 43 56 Al 0.62500000000000 0.37500000000000 0.87500000000000 26.982 > 44 ---------------------------------------------------------------------------- NAC parameters were read from "phono3py_mlp_eval_fc3_disp.yaml.xz". --------------------------- Dielectric constant ---------------------------- 3.1023323 0.0000000 0.0000000 0.0000000 3.1023323 0.0000000 0.0000000 0.0000000 3.1023323 -------------------------- Born effective charges -------------------------- 1 O -1.8948341 0.0027432 -0.0027432 0.0027432 -1.8948341 -0.0027432 -0.0027432 -0.0027432 -1.8948341 2 O -1.8948341 -0.0027432 0.0027432 -0.0027432 -1.8948341 -0.0027432 0.0027432 -0.0027432 -1.8948341 3 O -1.8948341 -0.0027432 -0.0027432 -0.0027432 -1.8948341 0.0027432 -0.0027432 0.0027432 -1.8948341 4 O -1.8948341 0.0027432 0.0027432 0.0027432 -1.8948341 0.0027432 0.0027432 0.0027432 -1.8948341 5 O -1.8948341 -0.0027432 -0.0027432 -0.0027432 -1.8948341 0.0027432 -0.0027432 0.0027432 -1.8948341 6 O -1.8948341 0.0027432 0.0027432 0.0027432 -1.8948341 0.0027432 0.0027432 0.0027432 -1.8948341 7 O -1.8948341 0.0027432 -0.0027432 0.0027432 -1.8948341 -0.0027432 -0.0027432 -0.0027432 -1.8948341 8 O -1.8948341 -0.0027432 0.0027432 -0.0027432 -1.8948341 -0.0027432 0.0027432 -0.0027432 -1.8948341 9 Mg 2.0368184 0.0000000 0.0000000 0.0000000 2.0368184 0.0000000 0.0000000 0.0000000 2.0368184 10 Mg 2.0368184 0.0000000 0.0000000 0.0000000 2.0368184 0.0000000 0.0000000 0.0000000 2.0368184 11 Al 2.7712590 -0.2832299 0.2832299 -0.2832299 2.7712590 -0.2832299 0.2832299 -0.2832299 2.7712590 12 Al 2.7712590 0.2832299 -0.2832299 0.2832299 2.7712590 -0.2832299 -0.2832299 -0.2832299 2.7712590 13 Al 2.7712590 0.2832299 0.2832299 0.2832299 2.7712590 0.2832299 0.2832299 0.2832299 2.7712590 14 Al 2.7712590 -0.2832299 -0.2832299 -0.2832299 2.7712590 0.2832299 -0.2832299 0.2832299 2.7712590 ---------------------------------------------------------------------------- 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] Computing fc3[ 41, 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: 0.00000016 (xyz) 0.00000016 (xyz) 0.00000016 (xzy) fc3 was written into "fc3.hdf5". Max drift of fc2: -0.00000000 (yy) -0.00000000 (yy) 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 19:36:54]------------------------- _ ___ _ __ __| | / _ \ '_ \ / _` | | __/ | | | (_| | \___|_| |_|\__,_| ---------------------------- ------ calculate LTC ------- ---------------------------- _ _____ _ __ | |__ ___ _ __ ___|___ / _ __ _ _ | '_ \| '_ \ / _ \| '_ \ / _ \ |_ \| '_ \| | | | | |_) | | | | (_) | | | | (_) |__) | |_) | |_| | | .__/|_| |_|\___/|_| |_|\___/____/| .__/ \__, | |_| |_| |___/ 3.23.0 -------------------------[time 2026-01-07 19:36:54]------------------------- Compiled with OpenMP support (max 32 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): [1 1 1] Primitive matrix: [0. 0.5 0.5] [0.5 0. 0.5] [0.5 0.5 0. ] Spacegroup: Fd-3m (227) ------------------------------ primitive cell ------------------------------ Lattice vectors: a 0.000000000000000 4.054248860000000 4.054248860000000 b 4.054248860000000 0.000000000000000 4.054248860000000 c 4.054248860000000 4.054248860000000 0.000000000000000 Atomic positions (fractional): 1 O 0.88860178072841 0.88860178072841 0.33419465781476 15.999 2 O 0.36139821927159 0.91580534218524 0.36139821927159 15.999 3 O 0.91580534218524 0.36139821927159 0.36139821927159 15.999 4 O 0.36139821927159 0.36139821927159 0.36139821927159 15.999 5 O 0.33419465781476 0.88860178072841 0.88860178072841 15.999 6 O 0.88860178072841 0.88860178072841 0.88860178072841 15.999 7 O 0.36139821927159 0.36139821927159 0.91580534218524 15.999 8 O 0.88860178072841 0.33419465781476 0.88860178072841 15.999 9 Mg 0.50000000000000 0.50000000000000 0.50000000000000 24.305 10 Mg 0.75000000000000 0.75000000000000 0.75000000000000 24.305 11 Al 0.12500000000000 0.62500000000000 0.12500000000000 26.982 12 Al 0.12500000000000 0.12500000000000 0.62500000000000 26.982 13 Al 0.12500000000000 0.12500000000000 0.12500000000000 26.982 14 Al 0.62500000000000 0.12500000000000 0.12500000000000 26.982 -------------------------------- supercell --------------------------------- Lattice vectors: a 8.108497719999999 0.000000000000000 0.000000000000000 b 0.000000000000000 8.108497719999999 0.000000000000000 c 0.000000000000000 0.000000000000000 8.108497719999999 Atomic positions (fractional): 1 O 0.11139821927159 0.11139821927159 0.88860178072841 15.999 > 1 2 O 0.13860178072841 0.86139821927159 0.63860178072841 15.999 > 2 3 O 0.86139821927159 0.13860178072841 0.63860178072841 15.999 > 3 4 O 0.36139821927159 0.86139821927159 0.86139821927159 15.999 > 4 5 O 0.38860178072841 0.11139821927159 0.61139821927159 15.999 > 5 6 O 0.38860178072841 0.38860178072841 0.88860178072841 15.999 > 6 7 O 0.63860178072841 0.13860178072841 0.86139821927159 15.999 > 7 8 O 0.11139821927159 0.38860178072841 0.61139821927159 15.999 > 8 9 O 0.11139821927159 0.61139821927159 0.38860178072841 15.999 > 1 10 O 0.13860178072841 0.36139821927159 0.13860178072841 15.999 > 2 11 O 0.86139821927159 0.63860178072841 0.13860178072841 15.999 > 3 12 O 0.36139821927159 0.36139821927159 0.36139821927159 15.999 > 4 13 O 0.38860178072841 0.61139821927159 0.11139821927159 15.999 > 5 14 O 0.38860178072841 0.88860178072841 0.38860178072841 15.999 > 6 15 O 0.63860178072841 0.63860178072841 0.36139821927159 15.999 > 7 16 O 0.11139821927159 0.88860178072841 0.11139821927159 15.999 > 8 17 O 0.61139821927159 0.11139821927159 0.38860178072841 15.999 > 1 18 O 0.63860178072841 0.86139821927159 0.13860178072841 15.999 > 2 19 O 0.36139821927159 0.13860178072841 0.13860178072841 15.999 > 3 20 O 0.86139821927159 0.86139821927159 0.36139821927159 15.999 > 4 21 O 0.88860178072841 0.11139821927159 0.11139821927159 15.999 > 5 22 O 0.88860178072841 0.38860178072841 0.38860178072841 15.999 > 6 23 O 0.13860178072841 0.13860178072841 0.36139821927159 15.999 > 7 24 O 0.61139821927159 0.38860178072841 0.11139821927159 15.999 > 8 25 O 0.61139821927159 0.61139821927159 0.88860178072841 15.999 > 1 26 O 0.63860178072841 0.36139821927159 0.63860178072841 15.999 > 2 27 O 0.36139821927159 0.63860178072841 0.63860178072841 15.999 > 3 28 O 0.86139821927159 0.36139821927159 0.86139821927159 15.999 > 4 29 O 0.88860178072841 0.61139821927159 0.61139821927159 15.999 > 5 30 O 0.88860178072841 0.88860178072841 0.88860178072841 15.999 > 6 31 O 0.13860178072841 0.63860178072841 0.86139821927159 15.999 > 7 32 O 0.61139821927159 0.88860178072841 0.61139821927159 15.999 > 8 33 Mg 0.50000000000000 0.00000000000000 0.00000000000000 24.305 > 33 34 Mg 0.25000000000000 0.25000000000000 0.75000000000000 24.305 > 34 35 Mg 0.50000000000000 0.50000000000000 0.50000000000000 24.305 > 33 36 Mg 0.25000000000000 0.75000000000000 0.25000000000000 24.305 > 34 37 Mg 0.00000000000000 0.00000000000000 0.50000000000000 24.305 > 33 38 Mg 0.75000000000000 0.25000000000000 0.25000000000000 24.305 > 34 39 Mg 0.00000000000000 0.50000000000000 0.00000000000000 24.305 > 33 40 Mg 0.75000000000000 0.75000000000000 0.75000000000000 24.305 > 34 41 Al 0.37500000000000 0.62500000000000 0.87500000000000 26.982 > 41 42 Al 0.37500000000000 0.87500000000000 0.62500000000000 26.982 > 42 43 Al 0.12500000000000 0.62500000000000 0.62500000000000 26.982 > 43 44 Al 0.12500000000000 0.87500000000000 0.87500000000000 26.982 > 44 45 Al 0.37500000000000 0.12500000000000 0.37500000000000 26.982 > 41 46 Al 0.37500000000000 0.37500000000000 0.12500000000000 26.982 > 42 47 Al 0.12500000000000 0.12500000000000 0.12500000000000 26.982 > 43 48 Al 0.12500000000000 0.37500000000000 0.37500000000000 26.982 > 44 49 Al 0.87500000000000 0.62500000000000 0.37500000000000 26.982 > 41 50 Al 0.87500000000000 0.87500000000000 0.12500000000000 26.982 > 42 51 Al 0.62500000000000 0.62500000000000 0.12500000000000 26.982 > 43 52 Al 0.62500000000000 0.87500000000000 0.37500000000000 26.982 > 44 53 Al 0.87500000000000 0.12500000000000 0.87500000000000 26.982 > 41 54 Al 0.87500000000000 0.37500000000000 0.62500000000000 26.982 > 42 55 Al 0.62500000000000 0.12500000000000 0.62500000000000 26.982 > 43 56 Al 0.62500000000000 0.37500000000000 0.87500000000000 26.982 > 44 ---------------------------------------------------------------------------- NAC parameters were read from "phono3py.yaml". --------------------------- Dielectric constant ---------------------------- 3.1023323 0.0000000 0.0000000 0.0000000 3.1023323 0.0000000 0.0000000 0.0000000 3.1023323 -------------------------- Born effective charges -------------------------- 1 O -1.8948341 0.0027432 -0.0027432 0.0027432 -1.8948341 -0.0027432 -0.0027432 -0.0027432 -1.8948341 2 O -1.8948341 -0.0027432 0.0027432 -0.0027432 -1.8948341 -0.0027432 0.0027432 -0.0027432 -1.8948341 3 O -1.8948341 -0.0027432 -0.0027432 -0.0027432 -1.8948341 0.0027432 -0.0027432 0.0027432 -1.8948341 4 O -1.8948341 0.0027432 0.0027432 0.0027432 -1.8948341 0.0027432 0.0027432 0.0027432 -1.8948341 5 O -1.8948341 -0.0027432 -0.0027432 -0.0027432 -1.8948341 0.0027432 -0.0027432 0.0027432 -1.8948341 6 O -1.8948341 0.0027432 0.0027432 0.0027432 -1.8948341 0.0027432 0.0027432 0.0027432 -1.8948341 7 O -1.8948341 0.0027432 -0.0027432 0.0027432 -1.8948341 -0.0027432 -0.0027432 -0.0027432 -1.8948341 8 O -1.8948341 -0.0027432 0.0027432 -0.0027432 -1.8948341 -0.0027432 0.0027432 -0.0027432 -1.8948341 9 Mg 2.0368184 0.0000000 0.0000000 0.0000000 2.0368184 0.0000000 0.0000000 0.0000000 2.0368184 10 Mg 2.0368184 0.0000000 0.0000000 0.0000000 2.0368184 0.0000000 0.0000000 0.0000000 2.0368184 11 Al 2.7712590 -0.2832299 0.2832299 -0.2832299 2.7712590 -0.2832299 0.2832299 -0.2832299 2.7712590 12 Al 2.7712590 0.2832299 -0.2832299 0.2832299 2.7712590 -0.2832299 -0.2832299 -0.2832299 2.7712590 13 Al 2.7712590 0.2832299 0.2832299 0.2832299 2.7712590 0.2832299 0.2832299 0.2832299 2.7712590 14 Al 2.7712590 -0.2832299 -0.2832299 -0.2832299 2.7712590 0.2832299 -0.2832299 0.2832299 2.7712590 ---------------------------------------------------------------------------- fc3 was read from "fc3.hdf5". fc2 was read from "fc2.hdf5". ----------------------------- Force constants ------------------------------ Max drift of fc3: 0.00000016 (xyz) 0.00000016 (xyz) 0.00000016 (xzy) Max drift of fc2: -0.00000000 (zz) -0.00000000 (zz) --------------------------- 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 ... [ 11 11 11 ] fc3-r2q-transformation over three atoms: True --------------------------- Phonon calculations ---------------------------- Use NAC by Gonze et al. (no real space sum in current implementation) PRB 50, 13035(R) (1994), PRB 55, 10355 (1997) G-cutoff distance: 0.81, Number of G-points: 307, Lambda: 0.15 Running harmonic phonon calculations... -------------------- Lattice thermal conductivity (RTA) -------------------- ======================= Grid point 0 (1/56) ======================= q-point: ( 0.00 0.00 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 7.40e-04 7.40e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 56 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| -0.000 ( 0.000 0.000 0.000) 0.000 -0.000 ( 0.000 0.000 0.000) 0.000 -0.000 ( 0.000 0.000 0.000) 0.000 7.626 ( 0.000 0.000 -0.000) 0.000 7.626 ( 0.000 0.000 0.000) 0.000 7.626 ( 0.000 0.000 0.000) 0.000 8.889 ( 0.000 0.000 0.000) 0.000 8.889 ( -0.000 0.000 -0.000) 0.000 8.889 ( 0.000 0.000 0.000) 0.000 9.148 ( 0.000 -0.000 -0.000) 0.000 9.148 ( 0.000 0.000 0.000) 0.000 9.148 ( -0.000 0.000 0.000) 0.000 10.102 ( 0.000 0.000 0.000) 0.000 10.102 ( 0.000 0.000 0.000) 0.000 10.102 ( 0.000 0.000 0.000) 0.000 11.611 ( -0.000 0.000 0.000) 0.000 11.611 ( -0.000 0.000 -0.000) 0.000 11.929 ( -0.000 -0.000 0.000) 0.000 11.929 ( 0.000 0.000 -0.000) 0.000 13.510 ( 0.000 0.000 -0.000) 0.000 13.510 ( -0.000 0.000 0.000) 0.000 13.510 ( -0.000 0.000 0.000) 0.000 14.161 ( 0.000 0.000 0.000) 0.000 14.161 ( -0.000 0.000 0.000) 0.000 14.161 ( 0.000 -0.000 -0.000) 0.000 16.319 ( -0.000 -0.000 -0.000) 0.000 16.319 ( -0.000 -0.000 0.000) 0.000 16.319 ( 0.000 0.000 -0.000) 0.000 17.037 ( -0.000 0.000 -0.000) 0.000 17.037 ( -0.000 -0.000 0.000) 0.000 17.037 ( 0.000 -0.000 0.000) 0.000 17.442 ( 0.000 0.000 0.000) 0.000 17.442 ( -0.000 0.000 -0.000) 0.000 19.374 ( 0.000 0.000 -0.000) 0.000 19.494 ( 0.000 0.000 0.000) 0.000 19.494 ( -0.000 0.000 0.000) 0.000 19.494 ( 0.000 -0.000 -0.000) 0.000 19.846 ( -0.000 -0.000 0.000) 0.000 19.846 ( -0.000 0.000 0.000) 0.000 19.846 ( 0.000 -0.000 -0.000) 0.000 21.887 ( 0.000 0.000 -0.000) 0.000 22.312 ( -0.000 0.000 0.000) 0.000 ======================= Grid point 1 (2/56) ======================= q-point: ( 0.09 0.00 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 7.40e-04 7.40e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 146 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.980 ( -28.835 28.835 28.835) 49.944 0.980 ( -28.835 28.835 28.835) 49.944 1.963 ( -57.917 57.917 57.917) 100.315 7.585 ( 2.319 -2.319 -2.319) 4.016 7.642 ( 0.039 -0.039 -0.039) 0.068 7.642 ( 0.039 -0.039 -0.039) 0.068 8.842 ( 1.906 -1.906 -1.906) 3.301 8.842 ( 1.906 -1.906 -1.906) 3.301 8.948 ( 0.858 -0.858 -0.858) 1.486 9.130 ( 0.622 -0.622 -0.622) 1.077 9.130 ( 0.622 -0.622 -0.622) 1.077 9.397 ( -10.873 10.873 10.873) 18.832 10.159 ( -3.279 3.279 3.279) 5.680 10.159 ( -3.279 3.279 3.279) 5.680 10.209 ( -6.172 6.172 6.172) 10.691 11.749 ( -7.405 7.405 7.405) 12.825 11.749 ( -7.405 7.405 7.405) 12.825 11.969 ( -2.698 2.698 2.698) 4.672 11.969 ( -2.698 2.698 2.698) 4.672 13.480 ( 1.776 -1.776 -1.776) 3.076 13.562 ( -2.878 2.878 2.878) 4.985 13.562 ( -2.878 2.878 2.878) 4.985 14.191 ( -1.820 1.820 1.820) 3.152 14.191 ( -1.820 1.820 1.820) 3.152 15.885 ( 21.670 -21.670 -21.670) 37.534 16.221 ( 5.624 -5.624 -5.624) 9.741 16.221 ( 5.624 -5.624 -5.624) 9.741 17.054 ( -0.950 0.950 0.950) 1.646 17.057 ( -0.959 0.959 0.959) 1.661 17.057 ( -0.959 0.959 0.959) 1.661 17.418 ( 1.395 -1.395 -1.395) 2.417 17.418 ( 1.395 -1.395 -1.395) 2.417 18.136 ( 3.352 -3.352 -3.352) 5.807 19.043 ( 8.602 -8.602 -8.602) 14.899 19.451 ( 2.419 -2.419 -2.419) 4.190 19.451 ( 2.419 -2.419 -2.419) 4.190 19.827 ( 1.203 -1.203 -1.203) 2.083 19.827 ( 1.203 -1.203 -1.203) 2.083 19.916 ( -14.340 14.340 14.340) 24.837 21.934 ( -2.634 2.634 2.634) 4.563 22.361 ( -2.938 2.938 2.938) 5.089 24.782 ( 2.503 -2.503 -2.503) 4.335 ======================= Grid point 2 (3/56) ======================= q-point: ( 0.18 0.00 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 7.40e-04 7.40e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 146 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.930 ( -27.501 27.501 27.501) 47.633 1.930 ( -27.501 27.501 27.501) 47.633 3.880 ( -55.805 55.805 55.805) 96.657 7.486 ( 3.320 -3.320 -3.320) 5.750 7.527 ( 7.776 -7.776 -7.776) 13.469 7.527 ( 7.776 -7.776 -7.776) 13.469 8.827 ( -0.725 0.725 0.725) 1.256 8.827 ( -0.725 0.725 0.725) 1.256 9.004 ( -4.075 4.075 4.075) 7.057 9.168 ( -4.424 4.424 4.424) 7.662 9.168 ( -4.424 4.424 4.424) 7.662 9.814 ( -13.395 13.395 13.395) 23.201 10.302 ( -4.818 4.818 4.818) 8.345 10.302 ( -4.818 4.818 4.818) 8.345 10.493 ( -10.266 10.266 10.266) 17.781 12.002 ( -6.265 6.265 6.265) 10.851 12.002 ( -6.265 6.265 6.265) 10.851 12.170 ( -9.879 9.879 9.879) 17.111 12.170 ( -9.879 9.879 9.879) 17.111 13.391 ( 3.488 -3.488 -3.488) 6.042 13.679 ( -3.626 3.626 3.626) 6.280 13.679 ( -3.626 3.626 3.626) 6.280 14.286 ( -3.799 3.799 3.799) 6.580 14.286 ( -3.799 3.799 3.799) 6.580 15.007 ( 29.680 -29.680 -29.680) 51.407 15.963 ( 9.310 -9.310 -9.310) 16.125 15.963 ( 9.310 -9.310 -9.310) 16.125 16.949 ( 6.760 -6.760 -6.760) 11.708 17.082 ( -0.235 0.235 0.235) 0.407 17.082 ( -0.235 0.235 0.235) 0.407 17.356 ( 2.081 -2.081 -2.081) 3.604 17.356 ( 2.081 -2.081 -2.081) 3.604 17.917 ( 9.854 -9.854 -9.854) 17.068 18.899 ( -0.149 0.149 0.149) 0.257 19.348 ( 3.366 -3.366 -3.366) 5.831 19.348 ( 3.366 -3.366 -3.366) 5.831 19.760 ( 2.822 -2.822 -2.822) 4.888 19.760 ( 2.822 -2.822 -2.822) 4.888 20.374 ( -12.380 12.380 12.380) 21.443 22.049 ( -3.969 3.969 3.969) 6.874 22.510 ( -5.904 5.904 5.904) 10.226 24.658 ( 4.831 -4.831 -4.831) 8.367 ======================= Grid point 3 (4/56) ======================= q-point: ( 0.27 0.00 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 7.40e-04 7.40e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 146 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.819 ( -25.151 25.151 25.151) 43.563 2.819 ( -25.151 25.151 25.151) 43.563 5.696 ( -51.706 51.706 51.706) 89.558 7.139 ( 14.302 -14.302 -14.302) 24.771 7.139 ( 14.302 -14.302 -14.302) 24.771 7.376 ( 3.053 -3.053 -3.053) 5.288 8.818 ( 1.297 -1.297 -1.297) 2.247 8.818 ( 1.297 -1.297 -1.297) 2.247 9.208 ( -7.825 7.825 7.825) 13.553 9.485 ( -13.259 13.259 13.259) 22.965 9.485 ( -13.259 13.259 13.259) 22.965 10.264 ( -12.792 12.792 12.792) 22.157 10.461 ( -4.531 4.531 4.531) 7.848 10.461 ( -4.531 4.531 4.531) 7.848 10.869 ( -11.657 11.657 11.657) 20.190 12.206 ( -6.248 6.248 6.248) 10.822 12.206 ( -6.248 6.248 6.248) 10.822 12.546 ( -11.217 11.217 11.217) 19.429 12.546 ( -11.217 11.217 11.217) 19.429 13.249 ( 4.894 -4.894 -4.894) 8.476 13.788 ( -2.919 2.919 2.919) 5.056 13.788 ( -2.919 2.919 2.919) 5.056 13.925 ( 34.303 -34.303 -34.303) 59.415 14.423 ( -3.633 3.633 3.633) 6.293 14.423 ( -3.633 3.633 3.633) 6.293 15.628 ( 9.999 -9.999 -9.999) 17.319 15.628 ( 9.999 -9.999 -9.999) 17.319 16.666 ( 8.899 -8.899 -8.899) 15.413 17.056 ( 1.774 -1.774 -1.774) 3.072 17.056 ( 1.774 -1.774 -1.774) 3.072 17.296 ( 1.285 -1.285 -1.285) 2.226 17.296 ( 1.285 -1.285 -1.285) 2.226 17.509 ( 13.666 -13.666 -13.666) 23.670 19.001 ( -4.933 4.933 4.933) 8.545 19.243 ( 2.693 -2.693 -2.693) 4.665 19.243 ( 2.693 -2.693 -2.693) 4.665 19.639 ( 4.226 -4.226 -4.226) 7.320 19.639 ( 4.226 -4.226 -4.226) 7.320 20.718 ( -7.742 7.742 7.742) 13.409 22.186 ( -4.029 4.029 4.029) 6.979 22.756 ( -8.621 8.621 8.621) 14.932 24.460 ( 6.840 -6.840 -6.840) 11.848 ======================= Grid point 4 (5/56) ======================= q-point: ( 0.36 0.00 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 7.40e-04 7.40e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 146 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 3.600 ( -20.770 20.770 20.770) 35.974 3.600 ( -20.770 20.770 20.770) 35.974 6.628 ( 15.146 -15.146 -15.146) 26.233 6.628 ( 15.146 -15.146 -15.146) 26.233 7.288 ( 2.056 -2.056 -2.056) 3.561 7.305 ( -42.495 42.495 42.495) 73.604 8.766 ( 1.521 -1.521 -1.521) 2.634 8.766 ( 1.521 -1.521 -1.521) 2.634 9.530 ( -11.891 11.891 11.891) 20.595 9.935 ( -11.698 11.698 11.698) 20.262 9.935 ( -11.698 11.698 11.698) 20.262 10.620 ( -5.248 5.248 5.248) 9.091 10.620 ( -5.248 5.248 5.248) 9.091 10.636 ( -8.711 8.711 8.711) 15.089 11.244 ( -10.063 10.063 10.063) 17.429 12.419 ( -6.356 6.356 6.356) 11.009 12.419 ( -6.356 6.356 6.356) 11.009 12.724 ( 36.563 -36.563 -36.563) 63.328 12.843 ( -5.117 5.117 5.117) 8.863 12.843 ( -5.117 5.117 5.117) 8.863 13.074 ( 5.210 -5.210 -5.210) 9.025 13.898 ( -4.121 4.121 4.121) 7.139 13.898 ( -4.121 4.121 4.121) 7.139 14.484 ( 0.274 -0.274 -0.274) 0.475 14.484 ( 0.274 -0.274 -0.274) 0.475 15.336 ( 6.886 -6.886 -6.886) 11.927 15.336 ( 6.886 -6.886 -6.886) 11.927 16.421 ( 4.837 -4.837 -4.837) 8.377 16.986 ( 1.935 -1.935 -1.935) 3.352 16.986 ( 1.935 -1.935 -1.935) 3.352 17.042 ( 13.436 -13.436 -13.436) 23.271 17.265 ( 0.709 -0.709 -0.709) 1.227 17.265 ( 0.709 -0.709 -0.709) 1.227 19.179 ( 0.967 -0.967 -0.967) 1.675 19.179 ( 0.967 -0.967 -0.967) 1.675 19.179 ( -5.063 5.063 5.063) 8.770 19.488 ( 4.517 -4.517 -4.517) 7.824 19.488 ( 4.517 -4.517 -4.517) 7.824 20.894 ( -3.026 3.026 3.026) 5.242 22.309 ( -3.054 3.054 3.054) 5.290 23.076 ( -10.098 10.098 10.098) 17.491 24.204 ( 8.279 -8.279 -8.279) 14.339 ======================= Grid point 5 (6/56) ======================= q-point: ( 0.45 0.00 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 7.40e-04 7.40e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 146 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 4.145 ( -9.829 9.829 9.829) 17.025 4.145 ( -9.829 9.829 9.829) 17.025 6.206 ( 8.058 -8.058 -8.058) 13.958 6.206 ( 8.058 -8.058 -8.058) 13.958 7.241 ( 0.718 -0.718 -0.718) 1.244 8.366 ( -17.128 17.128 17.128) 29.667 8.728 ( 0.608 -0.608 -0.608) 1.054 8.728 ( 0.608 -0.608 -0.608) 1.054 10.099 ( -22.623 22.623 22.623) 39.184 10.191 ( -3.446 3.446 3.446) 5.968 10.191 ( -3.446 3.446 3.446) 5.968 10.778 ( 3.193 -3.193 -3.193) 5.530 10.796 ( -3.880 3.880 3.880) 6.721 10.796 ( -3.880 3.880 3.880) 6.721 11.500 ( -4.380 4.380 4.380) 7.586 11.571 ( 26.987 -26.987 -26.987) 46.743 12.636 ( -6.410 6.410 6.410) 11.103 12.636 ( -6.410 6.410 6.410) 11.103 12.850 ( 3.948 -3.948 -3.948) 6.838 12.850 ( 3.948 -3.948 -3.948) 6.838 12.931 ( 2.627 -2.627 -2.627) 4.550 14.054 ( -3.838 3.838 3.838) 6.648 14.054 ( -3.838 3.838 3.838) 6.648 14.438 ( 1.473 -1.473 -1.473) 2.552 14.438 ( 1.473 -1.473 -1.473) 2.552 15.172 ( 2.765 -2.765 -2.765) 4.789 15.172 ( 2.765 -2.765 -2.765) 4.789 16.371 ( -1.546 1.546 1.546) 2.678 16.655 ( 8.494 -8.494 -8.494) 14.711 16.945 ( 0.485 -0.485 -0.485) 0.839 16.945 ( 0.485 -0.485 -0.485) 0.839 17.245 ( 0.396 -0.396 -0.396) 0.686 17.245 ( 0.396 -0.396 -0.396) 0.686 19.175 ( -0.427 0.427 0.427) 0.740 19.175 ( -0.427 0.427 0.427) 0.740 19.307 ( -2.133 2.133 2.133) 3.694 19.360 ( 2.536 -2.536 -2.536) 4.393 19.360 ( 2.536 -2.536 -2.536) 4.393 20.948 ( -0.546 0.546 0.546) 0.946 22.381 ( -1.137 1.137 1.137) 1.969 23.397 ( -7.691 7.691 7.691) 13.321 23.929 ( 6.915 -6.915 -6.915) 11.977 ======================= Grid point 12 (7/56) ======================= q-point: ( 0.09 0.09 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 7.40e-04 7.40e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 126 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.374 ( 0.000 -0.000 60.595) 60.595 1.374 ( 0.000 -0.000 60.595) 60.595 1.980 ( 0.000 -0.000 87.775) 87.775 7.578 ( -0.000 0.000 -6.126) 6.126 7.578 ( -0.000 0.000 -6.126) 6.126 7.698 ( 0.000 -0.000 6.319) 6.319 8.786 ( -0.000 0.000 -1.310) 1.310 8.786 ( -0.000 0.000 -1.310) 1.310 8.901 ( -0.000 0.000 -17.739) 17.739 9.141 ( 0.000 -0.000 10.101) 10.101 9.338 ( 0.000 -0.000 10.808) 10.808 9.338 ( 0.000 -0.000 10.808) 10.808 10.102 ( -0.000 0.000 -0.100) 0.100 10.248 ( 0.000 -0.000 12.726) 12.726 10.248 ( 0.000 -0.000 12.726) 12.726 11.585 ( -0.000 0.000 -2.149) 2.149 11.904 ( -0.000 0.000 -2.075) 2.075 11.977 ( 0.000 -0.000 27.655) 27.655 12.092 ( 0.000 -0.000 14.298) 14.298 13.498 ( -0.000 0.000 -1.171) 1.171 13.498 ( -0.000 0.000 -1.171) 1.171 13.636 ( 0.000 -0.000 10.960) 10.960 14.206 ( 0.000 -0.000 3.926) 3.926 14.206 ( 0.000 -0.000 3.926) 3.926 16.007 ( -0.000 0.000 -23.314) 23.314 16.007 ( -0.000 0.000 -23.314) 23.314 16.137 ( -0.000 0.000 -15.349) 15.349 16.765 ( -0.000 0.000 -18.016) 18.016 17.234 ( 0.000 -0.000 13.292) 13.292 17.234 ( 0.000 -0.000 13.292) 13.292 17.385 ( -0.000 0.000 -5.063) 5.063 17.431 ( -0.000 0.000 -1.092) 1.092 18.239 ( 0.000 -0.000 4.838) 4.838 18.897 ( -0.000 0.000 -24.027) 24.027 19.394 ( -0.000 0.000 -6.983) 6.983 19.394 ( -0.000 0.000 -6.983) 6.983 19.905 ( 0.000 -0.000 18.158) 18.158 19.918 ( 0.000 -0.000 4.470) 4.470 19.918 ( 0.000 -0.000 4.470) 4.470 21.951 ( 0.000 -0.000 5.637) 5.637 22.371 ( 0.000 -0.000 4.668) 4.668 24.695 ( -0.000 0.000 -11.330) 11.330 ======================= Grid point 13 (8/56) ======================= q-point: ( 0.18 0.09 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 7.40e-04 7.40e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 366 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.964 ( -0.759 0.759 57.565) 57.575 2.149 ( -8.860 8.860 55.557) 56.952 3.504 ( -39.999 39.999 73.810) 92.994 7.449 ( 2.236 -2.236 -12.689) 13.077 7.528 ( -2.365 2.365 -9.603) 10.169 7.695 ( 7.486 -7.486 5.550) 11.953 8.613 ( 3.189 -3.189 -13.311) 14.054 8.871 ( -3.741 3.741 8.509) 10.020 8.886 ( -3.918 3.918 -1.293) 5.690 9.227 ( 0.878 -0.878 13.005) 13.064 9.393 ( 4.244 -4.244 12.218) 13.612 9.663 ( -13.305 13.305 13.447) 23.127 10.169 ( -5.482 5.482 0.292) 7.758 10.422 ( -0.161 0.161 16.679) 16.681 10.470 ( -4.519 4.519 16.480) 17.675 11.680 ( -10.046 10.046 -4.116) 14.791 11.941 ( -5.981 5.981 -1.911) 8.672 12.253 ( 2.488 -2.488 21.575) 21.860 12.329 ( -2.799 2.799 26.373) 26.668 13.444 ( 3.003 -3.003 -1.981) 4.686 13.541 ( -4.598 4.598 -1.462) 6.664 13.794 ( -0.613 0.613 14.309) 14.335 14.259 ( -0.684 0.684 4.352) 4.459 14.285 ( -2.227 2.227 5.825) 6.622 15.307 ( 25.680 -25.680 -28.714) 46.297 15.705 ( 1.114 -1.114 -27.881) 27.926 16.068 ( -1.204 1.204 -15.986) 16.077 16.637 ( -9.561 9.561 -24.416) 27.910 17.243 ( 11.803 -11.803 11.296) 20.155 17.291 ( 2.214 -2.214 -4.544) 5.518 17.369 ( 1.514 -1.514 11.263) 11.465 17.399 ( 1.441 -1.441 -1.508) 2.535 18.155 ( 12.937 -12.937 3.135) 18.563 18.643 ( -4.786 4.786 -18.293) 19.505 19.305 ( 0.825 -0.825 -6.867) 6.966 19.471 ( -8.650 8.650 -8.790) 15.063 19.716 ( 13.006 -13.006 5.688) 19.253 19.919 ( 3.763 -3.763 2.982) 6.101 20.287 ( -10.183 10.183 13.226) 19.552 22.051 ( -1.830 1.830 7.649) 8.075 22.467 ( -3.562 3.562 5.476) 7.441 24.569 ( -1.518 1.518 -15.709) 15.855 ======================= Grid point 14 (9/56) ======================= q-point: ( 0.27 0.09 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 7.40e-04 7.40e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 366 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.695 ( -10.183 10.183 48.356) 50.455 2.965 ( -11.113 11.113 48.703) 51.176 5.223 ( -44.428 44.428 60.449) 87.188 7.164 ( 7.655 -7.655 -19.344) 22.167 7.388 ( 8.689 -8.689 -4.794) 13.190 7.536 ( 10.192 -10.192 5.597) 15.463 8.527 ( -9.601 9.601 -12.538) 18.481 8.963 ( -4.309 4.309 0.143) 6.096 8.981 ( 3.285 -3.285 4.690) 6.602 9.410 ( -4.621 4.621 10.850) 12.667 9.608 ( -6.383 6.383 25.179) 26.748 10.150 ( -13.162 13.162 17.029) 25.228 10.317 ( -6.659 6.659 0.422) 9.427 10.607 ( 0.916 -0.916 17.894) 17.941 10.796 ( -7.720 7.720 16.378) 19.684 11.875 ( -11.861 11.861 -5.985) 17.810 12.146 ( -13.849 13.849 -2.672) 19.767 12.441 ( 2.367 -2.367 20.578) 20.848 12.695 ( -5.186 5.186 22.414) 23.583 13.326 ( 4.911 -4.911 -2.963) 7.551 13.631 ( -4.493 4.493 -2.331) 6.768 13.959 ( 1.002 -1.002 15.594) 15.658 14.268 ( 18.184 -18.184 -21.573) 33.566 14.384 ( 11.100 -11.100 -7.028) 17.199 14.429 ( -3.406 3.406 7.282) 8.731 15.349 ( 1.193 -1.193 -29.559) 29.607 15.831 ( 5.484 -5.484 -14.682) 16.605 16.614 ( -12.192 12.192 -26.163) 31.333 16.998 ( 18.195 -18.195 9.200) 27.326 17.159 ( 2.473 -2.473 -8.655) 9.335 17.335 ( 2.443 -2.443 -2.551) 4.294 17.450 ( 4.140 -4.140 13.853) 15.039 17.792 ( 17.448 -17.448 -1.259) 24.707 18.692 ( -10.730 10.730 -10.037) 18.193 19.214 ( 0.907 -0.907 -5.327) 5.479 19.491 ( 1.208 -1.208 -8.259) 8.434 19.535 ( 5.472 -5.472 6.845) 10.332 19.819 ( 6.617 -6.617 0.238) 9.361 20.631 ( -8.764 8.764 8.535) 15.048 22.188 ( -2.123 2.123 8.302) 8.828 22.655 ( -7.529 7.529 5.827) 12.138 24.396 ( 0.136 -0.136 -17.928) 17.929 ======================= Grid point 15 (10/56) ======================= q-point: ( 0.36 0.09 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 7.40e-04 7.40e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 366 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 3.461 ( -12.466 12.466 41.351) 44.952 3.708 ( -9.927 9.927 40.079) 42.467 6.649 ( -22.633 22.633 16.821) 36.159 6.707 ( 12.427 -12.427 -18.894) 25.804 7.198 ( -0.345 0.345 30.112) 30.116 7.401 ( 7.176 -7.176 5.046) 11.333 8.671 ( -7.139 7.139 -2.048) 10.302 8.895 ( 5.386 -5.386 0.708) 7.650 9.171 ( -17.735 17.735 -2.148) 25.172 9.648 ( -8.806 8.806 3.705) 12.994 10.077 ( -5.377 5.377 24.362) 25.521 10.484 ( -8.130 8.130 2.847) 11.845 10.510 ( -3.378 3.378 8.547) 9.792 10.839 ( -2.532 2.532 22.908) 23.186 11.160 ( -8.823 8.823 14.018) 18.767 12.089 ( -13.007 13.007 -4.578) 18.956 12.432 ( -14.865 14.865 -6.865) 22.115 12.581 ( 1.550 -1.550 10.869) 11.088 12.980 ( 3.382 -3.382 3.261) 5.788 13.166 ( 5.775 -5.775 -3.549) 8.904 13.222 ( 29.840 -29.840 -17.592) 45.720 13.717 ( -4.889 4.889 -0.192) 6.917 14.109 ( 1.919 -1.919 17.638) 17.846 14.415 ( -2.211 2.211 -0.922) 3.260 14.545 ( 0.655 -0.655 4.891) 4.978 15.037 ( -2.769 2.769 -26.292) 26.582 15.545 ( 7.059 -7.059 -10.410) 14.423 16.497 ( -1.547 1.547 -23.472) 23.574 16.779 ( 7.363 -7.363 6.345) 12.194 17.003 ( 1.709 -1.709 -9.765) 10.059 17.183 ( 6.332 -6.332 -9.736) 13.228 17.469 ( 12.923 -12.923 10.460) 21.058 17.489 ( 6.438 -6.438 14.095) 16.780 18.819 ( -10.101 10.101 -10.942) 17.994 19.153 ( 0.117 -0.117 -3.185) 3.189 19.382 ( 2.236 -2.236 -1.213) 3.387 19.519 ( 3.440 -3.440 6.302) 7.961 19.640 ( 7.585 -7.585 -2.798) 11.086 20.847 ( -4.688 4.688 3.013) 7.282 22.321 ( -1.400 1.400 7.871) 8.116 22.930 ( -10.911 10.911 5.775) 16.476 24.162 ( 2.070 -2.070 -19.205) 19.427 ======================= Grid point 16 (11/56) ======================= q-point: ( 0.45 0.09 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 7.40e-04 7.40e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 366 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 4.138 ( -8.196 8.196 35.156) 37.018 4.241 ( -3.129 3.129 23.834) 24.241 6.275 ( 9.101 -9.101 -9.343) 15.904 6.481 ( 15.896 -15.896 -1.640) 22.540 7.324 ( 4.728 -4.728 4.979) 8.337 8.150 ( -23.164 23.164 28.783) 43.607 8.757 ( 0.273 -0.273 5.135) 5.150 8.788 ( 3.811 -3.811 -0.836) 5.454 9.725 ( -28.758 28.758 -0.330) 40.672 9.906 ( -14.075 14.075 4.344) 20.374 10.257 ( 1.277 -1.277 2.956) 3.464 10.544 ( 2.758 -2.758 0.536) 3.937 10.750 ( -6.009 6.009 8.285) 11.869 11.078 ( 4.433 -4.433 8.830) 10.829 11.466 ( -5.500 5.500 9.624) 12.374 12.050 ( 30.536 -30.536 -16.470) 46.219 12.383 ( -14.636 14.636 2.566) 20.857 12.613 ( -9.310 9.310 -9.509) 16.241 12.694 ( 0.576 -0.576 5.039) 5.104 13.007 ( 4.729 -4.729 -2.790) 7.247 13.011 ( 8.833 -8.833 -4.598) 13.311 13.948 ( -8.474 8.474 11.224) 16.419 14.261 ( 3.880 -3.880 18.413) 19.213 14.424 ( -0.153 0.153 -1.857) 1.869 14.493 ( 4.320 -4.320 -0.881) 6.172 14.923 ( -8.416 8.416 -16.944) 20.707 15.267 ( 7.634 -7.634 -10.594) 15.126 16.315 ( -4.526 4.526 -15.484) 16.755 16.664 ( 8.339 -8.339 -0.033) 11.793 16.883 ( -0.707 0.707 -9.304) 9.357 16.977 ( 2.475 -2.475 -1.717) 3.898 17.410 ( 7.246 -7.246 14.982) 18.151 17.473 ( 8.533 -8.533 12.915) 17.675 18.884 ( -8.310 8.310 -13.972) 18.258 19.141 ( -1.235 1.235 -1.236) 2.140 19.354 ( 0.554 -0.554 1.121) 1.368 19.440 ( 5.869 -5.869 -4.744) 9.561 19.535 ( 4.057 -4.057 11.333) 12.703 20.927 ( -1.714 1.714 -0.231) 2.435 22.415 ( 0.343 -0.343 6.291) 6.310 23.255 ( -11.845 11.845 5.278) 17.563 23.882 ( 2.904 -2.904 -19.982) 20.400 ======================= Grid point 17 (12/56) ======================= q-point: (-0.45 0.09 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 7.40e-04 7.40e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 366 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 4.263 ( 11.629 -11.629 -3.832) 16.887 4.504 ( 8.995 -8.995 25.271) 28.293 6.219 ( -3.409 3.409 11.824) 12.769 6.238 ( 5.223 -5.223 7.726) 10.689 7.299 ( 2.657 -2.657 5.370) 6.555 8.496 ( 5.761 -5.761 -5.130) 9.628 8.713 ( 1.571 -1.571 -1.739) 2.821 8.812 ( 1.175 -1.175 8.602) 8.761 10.078 ( -18.429 18.429 -20.068) 32.894 10.149 ( 3.839 -3.839 -11.880) 13.061 10.344 ( 0.972 -0.972 -6.597) 6.739 10.404 ( 20.535 -20.535 -13.517) 32.033 10.837 ( 1.941 -1.941 0.726) 2.839 10.876 ( -14.901 14.901 18.683) 28.163 11.564 ( 3.017 -3.017 1.278) 4.454 11.749 ( 5.532 -5.532 27.013) 28.123 12.633 ( 9.335 -9.335 -13.681) 19.012 12.670 ( -4.030 4.030 -4.222) 7.093 12.741 ( -0.036 0.036 -5.306) 5.307 12.762 ( -10.273 10.273 4.937) 15.344 12.938 ( -0.896 0.896 4.957) 5.117 14.210 ( 12.597 -12.597 3.752) 18.205 14.213 ( 0.516 -0.516 13.226) 13.246 14.400 ( -1.510 1.510 -2.550) 3.326 14.444 ( 0.306 -0.306 2.351) 2.391 14.993 ( 1.057 -1.057 -17.677) 17.741 15.050 ( -12.674 12.674 -2.479) 18.094 16.379 ( -11.020 11.020 -8.241) 17.630 16.517 ( 5.113 -5.113 8.311) 11.016 16.820 ( -2.469 2.469 -9.103) 9.749 16.995 ( -0.878 0.878 5.445) 5.585 17.405 ( 8.521 -8.521 9.852) 15.566 17.431 ( 5.901 -5.901 13.789) 16.117 18.886 ( -7.209 7.209 -16.714) 19.578 19.171 ( -1.411 1.411 -0.128) 2.000 19.305 ( 0.692 -0.692 -4.283) 4.394 19.376 ( 0.534 -0.534 4.214) 4.281 19.574 ( 4.714 -4.714 13.126) 14.722 20.945 ( -0.425 0.425 -0.334) 0.687 22.439 ( 2.595 -2.595 3.875) 5.338 23.437 ( 3.167 -3.167 -6.641) 8.010 23.718 ( -10.863 10.863 -8.850) 17.729 ======================= Grid point 18 (13/56) ======================= q-point: (-0.36 0.09 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 7.40e-04 7.40e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 366 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 3.743 ( 20.798 -20.798 -18.488) 34.740 4.268 ( 29.622 -29.622 15.070) 44.520 6.442 ( -9.496 9.496 12.285) 18.201 6.586 ( -10.493 10.493 20.167) 25.038 7.324 ( 0.743 -0.743 5.831) 5.925 7.829 ( 35.255 -35.255 -24.277) 55.455 8.677 ( -0.529 0.529 -2.804) 2.902 8.863 ( 1.646 -1.646 4.403) 4.980 9.614 ( 14.928 -14.928 -20.041) 29.109 9.823 ( 6.832 -6.832 -23.343) 25.263 10.162 ( 4.564 -4.564 -11.431) 13.128 10.339 ( -7.321 7.321 -3.173) 10.828 10.754 ( 5.488 -5.488 1.771) 7.961 11.116 ( 15.562 -15.562 10.352) 24.321 11.375 ( 10.051 -10.051 -6.567) 15.658 12.262 ( 4.038 -4.038 -16.981) 17.916 12.432 ( -27.146 27.146 38.752) 54.549 12.650 ( 1.058 -1.058 -12.744) 12.831 12.655 ( 4.542 -4.542 2.030) 6.737 12.879 ( -4.032 4.032 -2.273) 6.138 13.174 ( -2.779 2.779 13.160) 13.734 13.901 ( 11.510 -11.510 -5.032) 17.038 14.179 ( 9.152 -9.152 7.799) 15.111 14.464 ( -2.651 2.651 -0.156) 3.752 14.468 ( 0.156 -0.156 1.293) 1.312 14.878 ( -11.385 11.385 -22.997) 28.073 15.386 ( -11.947 11.947 11.036) 20.180 16.500 ( -0.270 0.270 13.590) 13.596 16.721 ( -13.446 13.446 1.088) 19.047 16.770 ( -3.137 3.137 -11.296) 12.136 17.139 ( -3.425 3.425 12.671) 13.565 17.340 ( 4.877 -4.877 6.341) 9.369 17.440 ( 5.295 -5.295 10.356) 12.779 18.831 ( -6.271 6.271 -20.200) 22.061 19.185 ( -0.622 0.622 0.676) 1.110 19.331 ( -5.335 5.335 -2.658) 8.000 19.394 ( 2.436 -2.436 4.670) 5.803 19.643 ( 2.889 -2.889 15.021) 15.567 20.931 ( 1.973 -1.973 0.000) 2.790 22.387 ( 4.594 -4.594 1.397) 6.645 23.150 ( 7.901 -7.901 -13.326) 17.390 23.987 ( -13.873 13.873 -1.322) 19.664 ======================= Grid point 19 (14/56) ======================= q-point: (-0.27 0.09 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 7.40e-04 7.40e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 366 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.995 ( 25.051 -25.051 -21.252) 41.314 3.636 ( 38.519 -38.519 11.780) 55.733 6.248 ( 38.017 -38.017 -38.808) 66.308 7.055 ( -11.549 11.549 16.580) 23.274 7.116 ( 1.738 -1.738 23.053) 23.183 7.395 ( -0.983 0.983 6.177) 6.331 8.665 ( -2.093 2.093 -4.917) 5.739 8.770 ( -0.972 0.972 -20.598) 20.644 9.289 ( 7.233 -7.233 5.375) 11.556 9.388 ( 7.278 -7.278 -22.242) 24.509 9.886 ( 11.236 -11.236 -5.394) 16.780 10.381 ( 2.167 -2.167 -0.737) 3.152 10.646 ( 7.239 -7.239 3.921) 10.962 10.675 ( 24.555 -24.555 0.092) 34.725 11.022 ( 12.369 -12.369 -9.497) 19.904 12.031 ( 0.031 -0.031 -15.757) 15.757 12.404 ( 4.543 -4.543 -17.299) 18.453 12.527 ( 10.345 -10.345 5.366) 15.583 12.827 ( 6.911 -6.911 -5.826) 11.379 13.293 ( 1.538 -1.538 10.940) 11.154 13.562 ( -32.071 32.071 36.242) 58.057 13.686 ( 1.979 -1.979 -6.455) 7.036 14.061 ( 9.400 -9.400 8.695) 15.885 14.434 ( 2.592 -2.592 -2.372) 4.366 14.454 ( 1.128 -1.128 -4.880) 5.134 14.993 ( -21.591 21.591 -22.687) 38.040 15.799 ( -8.120 8.120 21.035) 23.966 16.719 ( -6.310 6.310 -15.978) 18.302 16.735 ( -2.529 2.529 20.892) 21.196 17.002 ( -10.376 10.376 0.086) 14.674 17.333 ( 1.087 -1.087 4.071) 4.351 17.343 ( -0.980 0.980 1.060) 1.745 17.531 ( -3.159 3.159 22.627) 23.064 18.711 ( -5.498 5.498 -24.422) 25.630 19.243 ( -2.421 2.421 3.429) 4.845 19.405 ( 2.329 -2.329 8.565) 9.177 19.438 ( -6.908 6.908 -3.611) 10.415 19.753 ( 1.102 -1.102 10.762) 10.874 20.827 ( 6.951 -6.951 -1.700) 9.977 22.275 ( 5.724 -5.724 -0.217) 8.099 22.839 ( 7.754 -7.754 -9.849) 14.740 24.266 ( -12.203 12.203 -1.433) 17.317 ======================= Grid point 20 (15/56) ======================= q-point: (-0.18 0.09 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 7.40e-04 7.40e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 366 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.175 ( 28.296 -28.296 -16.963) 43.463 2.845 ( 42.323 -42.323 9.667) 60.630 4.688 ( 58.520 -58.520 -31.215) 88.450 7.413 ( -7.540 7.540 6.654) 12.569 7.472 ( -6.567 6.567 15.391) 17.976 7.503 ( -2.805 2.805 4.953) 6.346 8.568 ( -5.607 5.607 -22.154) 23.530 8.673 ( -4.656 4.656 -4.684) 8.081 9.069 ( 4.086 -4.086 -10.609) 12.080 9.271 ( 7.541 -7.541 13.516) 17.217 9.572 ( 12.890 -12.890 1.119) 18.264 10.044 ( 21.917 -21.917 -5.941) 31.560 10.328 ( 5.315 -5.315 -2.934) 8.069 10.507 ( 9.314 -9.314 4.059) 13.784 10.645 ( 11.628 -11.628 -8.206) 18.378 11.877 ( 1.519 -1.519 -9.757) 9.991 12.124 ( 5.147 -5.147 -10.335) 12.641 12.323 ( 12.359 -12.359 4.639) 18.084 12.500 ( 15.063 -15.063 -4.087) 21.691 13.400 ( -1.108 1.108 7.797) 7.953 13.591 ( 0.401 -0.401 -7.600) 7.621 13.913 ( 9.970 -9.970 5.002) 14.961 14.323 ( 3.883 -3.883 -2.636) 6.092 14.330 ( 2.151 -2.151 -4.166) 5.159 14.665 ( -29.691 29.691 29.363) 51.238 15.295 ( -26.076 26.076 -21.189) 42.531 16.172 ( -2.331 2.331 21.318) 21.572 16.713 ( -10.450 10.450 -17.053) 22.566 17.015 ( -1.574 1.574 16.935) 17.080 17.193 ( -5.679 5.679 1.382) 8.150 17.307 ( 0.243 -0.243 -3.386) 3.403 17.369 ( -0.781 0.781 2.238) 2.495 17.936 ( -6.074 6.074 23.448) 24.972 18.565 ( -8.205 8.205 -25.628) 28.132 19.354 ( -2.952 2.952 4.481) 6.124 19.496 ( 0.520 -0.520 13.051) 13.072 19.554 ( -7.320 7.320 -4.055) 11.118 19.796 ( 1.100 -1.100 -0.384) 1.603 20.581 ( 12.351 -12.351 -2.537) 17.650 22.137 ( 5.889 -5.889 -0.693) 8.357 22.594 ( 6.727 -6.727 -4.576) 10.556 24.498 ( -9.774 9.774 -1.380) 13.891 ======================= Grid point 21 (16/56) ======================= q-point: (-0.09 0.09 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 7.40e-04 7.40e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 216 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.395 ( 30.733 -30.733 0.000) 43.463 1.950 ( 43.231 -43.231 0.000) 61.138 3.072 ( 66.155 -66.155 0.000) 93.557 7.566 ( -3.338 3.338 0.000) 4.720 7.578 ( -1.929 1.929 0.000) 2.727 7.653 ( -2.167 2.167 0.000) 3.064 8.603 ( -8.254 8.254 0.000) 11.673 8.823 ( -9.888 9.888 0.000) 13.984 8.941 ( 2.375 -2.375 0.000) 3.359 9.126 ( 10.271 -10.271 0.000) 14.525 9.406 ( 7.132 -7.132 0.000) 10.086 9.557 ( 14.790 -14.790 0.000) 20.917 10.196 ( 4.420 -4.420 0.000) 6.251 10.318 ( 9.244 -9.244 0.000) 13.073 10.355 ( 9.360 -9.360 0.000) 13.237 11.744 ( 4.259 -4.259 0.000) 6.023 11.982 ( 2.723 -2.723 0.000) 3.850 12.104 ( 17.118 -17.118 0.000) 24.209 12.112 ( 8.606 -8.606 0.000) 12.171 13.489 ( -0.860 0.860 0.000) 1.217 13.514 ( 0.166 -0.166 0.000) 0.234 13.723 ( 8.705 -8.705 0.000) 12.311 14.229 ( 2.957 -2.957 0.000) 4.182 14.242 ( 3.034 -3.034 0.000) 4.291 15.541 ( -26.808 26.808 0.000) 37.912 15.683 ( -23.722 23.722 0.000) 33.548 16.315 ( 0.158 -0.158 0.000) 0.224 16.842 ( -9.091 9.091 0.000) 12.857 17.097 ( 2.435 -2.435 0.000) 3.444 17.234 ( 2.180 -2.180 0.000) 3.083 17.351 ( -4.048 4.048 0.000) 5.724 17.407 ( -1.269 1.269 0.000) 1.795 18.159 ( -0.362 0.362 0.000) 0.512 18.672 ( -16.311 16.311 0.000) 23.068 19.443 ( -2.197 2.197 0.000) 3.107 19.657 ( 5.506 -5.506 0.000) 7.787 19.666 ( -2.983 2.983 0.000) 4.219 19.685 ( -6.456 6.456 0.000) 9.130 20.257 ( 14.662 -14.662 0.000) 20.735 22.007 ( 4.939 -4.939 0.000) 6.985 22.436 ( 5.162 -5.162 0.000) 7.301 24.674 ( -6.684 6.684 0.000) 9.453 ======================= Grid point 24 (17/56) ======================= q-point: ( 0.18 0.18 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 7.40e-04 7.40e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 126 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.700 ( 0.000 -0.000 57.184) 57.184 2.700 ( 0.000 -0.000 57.184) 57.184 3.925 ( 0.000 -0.000 85.435) 85.435 7.309 ( -0.000 0.000 -16.724) 16.724 7.309 ( -0.000 0.000 -16.724) 16.724 7.906 ( 0.000 -0.000 12.098) 12.098 8.540 ( -0.000 0.000 -11.690) 11.690 8.918 ( 0.000 -0.000 10.238) 10.238 8.918 ( 0.000 -0.000 10.238) 10.238 9.450 ( 0.000 -0.000 16.464) 16.464 9.581 ( 0.000 -0.000 12.323) 12.323 9.581 ( 0.000 -0.000 12.323) 12.323 10.085 ( -0.000 0.000 -1.765) 1.765 10.644 ( 0.000 -0.000 21.763) 21.763 10.644 ( 0.000 -0.000 21.763) 21.763 11.524 ( -0.000 0.000 -2.982) 2.982 11.845 ( -0.000 0.000 -3.032) 3.032 12.546 ( 0.000 -0.000 25.443) 25.443 12.590 ( 0.000 -0.000 21.416) 21.416 13.452 ( -0.000 0.000 -3.084) 3.084 13.452 ( -0.000 0.000 -3.084) 3.084 13.978 ( 0.000 -0.000 18.946) 18.946 14.322 ( 0.000 -0.000 5.713) 5.713 14.322 ( 0.000 -0.000 5.713) 5.713 15.388 ( -0.000 0.000 -30.657) 30.657 15.388 ( -0.000 0.000 -30.657) 30.657 15.708 ( -0.000 0.000 -20.422) 20.422 16.221 ( -0.000 0.000 -28.882) 28.882 17.216 ( -0.000 0.000 -9.995) 9.995 17.381 ( -0.000 0.000 -4.220) 4.220 17.546 ( 0.000 -0.000 14.347) 14.347 17.546 ( 0.000 -0.000 14.347) 14.347 18.394 ( -0.000 0.000 -18.618) 18.618 18.402 ( 0.000 -0.000 9.646) 9.646 19.238 ( -0.000 0.000 -6.411) 6.411 19.238 ( -0.000 0.000 -6.411) 6.411 19.982 ( 0.000 -0.000 0.448) 0.448 19.982 ( 0.000 -0.000 0.448) 0.448 20.235 ( 0.000 -0.000 10.777) 10.777 22.132 ( 0.000 -0.000 10.283) 10.283 22.474 ( 0.000 -0.000 3.164) 3.164 24.334 ( -0.000 0.000 -20.181) 20.181 ======================= Grid point 25 (18/56) ======================= q-point: ( 0.27 0.18 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 7.40e-04 7.40e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 366 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 3.276 ( 2.804 -2.804 57.384) 57.521 3.373 ( -4.176 4.176 52.589) 52.920 5.167 ( -24.381 24.381 72.761) 80.517 7.072 ( 3.520 -3.520 -18.666) 19.319 7.238 ( -9.458 9.458 -13.840) 19.248 7.902 ( 11.749 -11.749 12.445) 20.759 8.391 ( 3.880 -3.880 -3.994) 6.787 9.017 ( 0.697 -0.697 8.357) 8.415 9.053 ( -0.964 0.964 3.970) 4.198 9.472 ( 4.009 -4.009 9.764) 11.290 9.766 ( -3.288 3.288 22.662) 23.135 10.038 ( -15.163 15.163 19.716) 29.130 10.151 ( -6.934 6.934 -2.455) 10.109 10.880 ( 2.019 -2.019 23.615) 23.787 10.916 ( -1.431 1.431 22.618) 22.708 11.583 ( -7.704 7.704 -3.978) 11.599 11.889 ( -6.948 6.948 -2.547) 10.151 12.721 ( 3.200 -3.200 8.710) 9.816 12.848 ( -1.272 1.272 24.647) 24.713 13.377 ( 2.895 -2.895 -4.197) 5.863 13.487 ( -5.518 5.518 -3.194) 8.432 14.184 ( 1.550 -1.550 19.337) 19.461 14.339 ( 4.112 -4.112 -1.289) 5.956 14.427 ( -3.637 3.637 6.020) 7.918 14.677 ( 23.119 -23.119 -22.978) 39.962 15.029 ( 0.787 -0.787 -30.879) 30.899 15.641 ( -4.334 4.334 -19.162) 20.119 16.007 ( -11.257 11.257 -29.973) 33.938 17.077 ( 1.131 -1.131 -12.236) 12.341 17.296 ( 1.237 -1.237 -9.177) 9.343 17.546 ( 13.665 -13.665 14.683) 24.270 17.687 ( 2.158 -2.158 15.213) 15.516 18.145 ( 10.953 -10.953 -2.223) 15.649 18.475 ( -1.436 1.436 5.126) 5.514 19.168 ( 0.296 -0.296 -5.093) 5.111 19.289 ( -7.149 7.149 -6.037) 11.776 19.803 ( 10.068 -10.068 0.569) 14.250 19.925 ( 3.876 -3.876 -2.904) 6.203 20.495 ( -10.175 10.175 5.160) 15.287 22.268 ( -0.829 0.829 11.502) 11.561 22.546 ( -5.092 5.092 -0.132) 7.202 24.124 ( -2.261 2.261 -22.609) 22.834 ======================= Grid point 26 (19/56) ======================= q-point: ( 0.36 0.18 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 7.40e-04 7.40e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 366 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 3.896 ( -1.008 1.008 55.927) 55.945 4.027 ( -4.672 4.672 44.433) 44.921 6.373 ( -22.472 22.472 32.759) 45.641 6.735 ( 8.084 -8.084 -17.257) 20.701 7.457 ( -9.936 9.936 19.366) 23.927 7.733 ( 13.788 -13.788 11.250) 22.512 8.368 ( -6.878 6.878 -1.009) 9.779 9.004 ( 4.434 -4.434 -1.759) 6.513 9.083 ( 0.936 -0.936 8.094) 8.201 9.530 ( -2.758 2.758 2.271) 4.513 10.199 ( -5.870 5.870 14.273) 16.511 10.321 ( -10.548 10.548 10.037) 17.980 10.533 ( -8.322 8.322 15.875) 19.761 11.089 ( 2.229 -2.229 23.724) 23.932 11.202 ( -3.271 3.271 19.011) 19.566 11.757 ( -11.732 11.732 -3.486) 16.954 12.082 ( -11.630 11.630 -2.091) 16.579 12.662 ( 1.856 -1.856 -8.194) 8.605 13.086 ( 1.452 -1.452 9.579) 9.797 13.235 ( 4.708 -4.708 -5.427) 8.589 13.595 ( 4.400 -4.400 0.363) 6.233 13.688 ( 17.086 -17.086 -17.199) 29.659 14.339 ( 0.759 -0.759 13.977) 14.018 14.431 ( 2.432 -2.432 3.920) 5.215 14.585 ( -4.225 4.225 1.309) 6.117 14.697 ( 1.455 -1.455 -19.502) 19.611 15.466 ( 0.488 -0.488 -15.701) 15.716 15.975 ( -12.437 12.437 -28.429) 33.430 16.901 ( 1.210 -1.210 -13.732) 13.838 17.108 ( 4.253 -4.253 -12.667) 14.023 17.339 ( 17.438 -17.438 14.250) 28.482 17.789 ( 4.656 -4.656 16.365) 17.640 17.921 ( 13.925 -13.925 13.433) 23.838 18.570 ( -3.941 3.941 -0.811) 5.631 19.116 ( -0.047 0.047 -3.383) 3.384 19.342 ( -2.371 2.371 -2.956) 4.470 19.666 ( 3.357 -3.357 3.365) 5.819 19.751 ( 6.605 -6.605 -6.517) 11.389 20.733 ( -7.614 7.614 0.632) 10.787 22.413 ( -0.351 0.351 11.496) 11.507 22.705 ( -10.791 10.791 -3.284) 15.610 23.912 ( -1.522 1.522 -23.289) 23.388 ======================= Grid point 27 (20/56) ======================= q-point: ( 0.45 0.18 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 7.40e-04 7.40e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 366 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 4.514 ( 0.278 -0.278 29.132) 29.135 4.543 ( -1.470 1.470 52.653) 52.694 6.382 ( 8.466 -8.466 -7.735) 14.254 6.708 ( 2.400 -2.400 -1.078) 3.562 7.572 ( 10.422 -10.422 9.019) 17.279 8.101 ( -11.783 11.783 36.996) 40.576 8.671 ( -14.980 14.980 -3.137) 21.416 8.876 ( 4.895 -4.895 -1.213) 7.028 9.237 ( -8.192 8.192 7.511) 13.807 9.683 ( -11.387 11.387 6.221) 17.264 10.245 ( -0.789 0.789 -8.813) 8.883 10.706 ( 3.545 -3.545 8.481) 9.852 10.752 ( -5.840 5.840 16.994) 18.895 11.270 ( 4.367 -4.367 11.783) 13.303 11.484 ( -4.543 4.543 14.480) 15.841 12.068 ( -16.241 16.241 4.274) 23.362 12.313 ( -10.425 10.425 -2.478) 14.950 12.383 ( 12.898 -12.898 -19.043) 26.370 12.806 ( 11.871 -11.871 -6.364) 17.954 13.062 ( 4.421 -4.421 -5.590) 8.387 13.108 ( 7.595 -7.595 -10.916) 15.314 13.940 ( -7.006 7.006 18.476) 20.965 14.425 ( 1.080 -1.080 1.326) 2.023 14.447 ( -9.281 9.281 -23.456) 26.878 14.502 ( 1.069 -1.069 10.469) 10.577 14.691 ( 5.576 -5.576 11.318) 13.794 15.277 ( 4.315 -4.315 -11.663) 13.163 15.903 ( -9.337 9.337 -23.926) 27.328 16.738 ( -0.742 0.742 -13.379) 13.420 16.853 ( 5.067 -5.067 -12.573) 14.472 17.160 ( 12.575 -12.575 16.528) 24.279 17.815 ( 11.636 -11.636 17.216) 23.816 17.835 ( 8.153 -8.153 16.580) 20.195 18.607 ( -3.658 3.658 -7.902) 9.445 19.098 ( -0.982 0.982 -1.797) 2.271 19.383 ( -0.998 0.998 4.400) 4.621 19.505 ( 6.709 -6.709 -9.199) 13.215 19.693 ( 0.566 -0.566 7.068) 7.114 20.852 ( -4.202 4.202 -1.926) 6.246 22.529 ( 1.253 -1.253 10.262) 10.414 22.952 ( -15.664 15.664 -6.087) 22.974 23.667 ( 0.629 -0.629 -21.983) 22.001 ======================= Grid point 28 (21/56) ======================= q-point: ( 0.55 0.18 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 7.40e-04 7.40e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 366 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 4.554 ( 13.486 -13.486 3.912) 19.469 5.079 ( 5.588 -5.588 46.454) 47.121 6.308 ( -0.837 0.837 11.844) 11.903 6.523 ( 11.249 -11.249 4.068) 16.420 7.470 ( 6.437 -6.437 6.506) 11.189 8.549 ( 1.143 -1.143 2.493) 2.972 8.771 ( 4.225 -4.225 1.037) 6.064 8.835 ( -10.840 10.840 -0.722) 15.347 9.421 ( -11.186 11.186 -9.413) 18.408 10.062 ( 3.250 -3.250 -18.654) 19.212 10.297 ( -14.896 14.896 16.203) 26.577 10.694 ( 8.438 -8.438 3.726) 12.501 10.913 ( 1.400 -1.400 6.008) 6.326 10.924 ( 13.763 -13.763 -2.221) 19.590 11.668 ( 1.383 -1.383 8.048) 8.282 12.045 ( 4.863 -4.863 4.649) 8.301 12.440 ( -10.100 10.100 -4.404) 14.947 12.563 ( -12.738 12.738 8.099) 19.751 12.683 ( -0.419 0.419 -1.905) 1.996 12.762 ( 11.021 -11.021 -13.902) 20.886 12.978 ( -0.526 0.526 2.948) 3.041 14.231 ( -5.882 5.882 2.097) 8.579 14.425 ( 1.667 -1.667 6.274) 6.703 14.425 ( -4.736 4.736 -7.048) 9.723 14.542 ( 4.883 -4.883 -6.593) 9.547 14.731 ( -3.274 3.274 14.032) 14.776 14.942 ( 11.854 -11.854 -13.907) 21.782 15.983 ( -14.908 14.908 -8.629) 22.781 16.648 ( -3.204 3.204 -10.927) 11.829 16.658 ( 1.706 -1.706 -6.005) 6.472 17.150 ( 6.101 -6.101 17.731) 19.719 17.752 ( 9.139 -9.139 12.337) 17.867 17.779 ( 12.116 -12.116 13.775) 21.986 18.569 ( -4.234 4.234 -14.230) 15.438 19.121 ( -2.207 2.207 -0.680) 3.194 19.282 ( 3.358 -3.358 -8.782) 9.984 19.460 ( 1.009 -1.009 7.564) 7.698 19.771 ( 1.170 -1.170 9.736) 9.876 20.913 ( -2.657 2.657 0.399) 3.778 22.575 ( 3.577 -3.577 7.472) 9.024 23.244 ( -18.105 18.105 -14.569) 29.459 23.409 ( 2.811 -2.811 -12.112) 12.748 ======================= Grid point 29 (22/56) ======================= q-point: (-0.36 0.18 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 7.40e-04 7.40e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 366 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 4.090 ( 22.836 -22.836 -8.384) 33.365 5.176 ( 26.622 -26.622 31.263) 48.937 6.464 ( -0.245 0.245 8.821) 8.828 6.602 ( -7.677 7.677 18.210) 21.200 7.427 ( 2.868 -2.868 4.347) 5.946 8.223 ( 15.214 -15.214 -14.815) 26.124 8.708 ( 3.671 -3.671 3.021) 6.007 8.930 ( 6.733 -6.733 -5.324) 10.910 9.646 ( -10.441 10.441 -7.344) 16.491 9.704 ( 6.199 -6.199 -24.070) 25.616 10.011 ( 16.640 -16.640 -9.660) 25.438 10.375 ( 3.195 -3.195 -0.628) 4.562 10.898 ( 4.025 -4.025 4.031) 6.975 11.382 ( -5.048 5.048 20.069) 21.301 11.561 ( 10.661 -10.661 -1.261) 15.129 12.136 ( -4.865 4.865 -7.884) 10.464 12.391 ( 3.565 -3.565 -2.245) 5.519 12.594 ( -7.945 7.945 -2.229) 11.456 12.722 ( 1.402 -1.402 16.787) 16.904 12.782 ( -4.298 4.298 -1.053) 6.169 13.193 ( -6.321 6.321 12.803) 15.614 14.209 ( 15.879 -15.879 -2.418) 22.587 14.256 ( -5.038 5.038 -14.704) 16.339 14.404 ( -0.085 0.085 -13.680) 13.681 14.500 ( -1.052 1.052 1.182) 1.900 14.605 ( 9.977 -9.977 5.657) 15.201 15.084 ( -18.271 18.271 4.785) 26.279 16.322 ( -17.653 17.653 0.215) 24.966 16.610 ( -2.343 2.343 -8.489) 9.113 16.672 ( -3.116 3.116 5.669) 7.180 17.253 ( 2.109 -2.109 15.392) 15.678 17.616 ( 12.398 -12.398 7.948) 19.251 17.687 ( 6.728 -6.728 9.339) 13.332 18.478 ( -4.470 4.470 -19.673) 20.664 19.166 ( -1.033 1.033 -0.786) 1.659 19.194 ( -3.448 3.448 -4.295) 6.498 19.486 ( 2.328 -2.328 4.336) 5.444 19.851 ( 1.879 -1.879 10.332) 10.668 20.979 ( -0.209 0.209 4.306) 4.316 22.535 ( 5.643 -5.643 4.002) 8.928 23.103 ( 2.216 -2.216 -18.239) 18.506 23.605 ( -15.890 15.890 -3.009) 22.672 ======================= Grid point 30 (23/56) ======================= q-point: (-0.27 0.18 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 7.40e-04 7.40e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 366 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 3.426 ( 27.029 -27.029 -8.000) 39.053 4.677 ( 38.568 -38.568 15.601) 56.730 6.469 ( 9.327 -9.327 -9.582) 16.304 6.979 ( -9.858 9.858 11.665) 18.177 7.438 ( -0.132 0.132 2.796) 2.802 7.736 ( 24.857 -24.857 20.125) 40.506 8.466 ( 5.290 -5.290 -34.156) 34.966 8.658 ( 3.532 -3.532 1.699) 5.276 9.315 ( 6.185 -6.185 -16.990) 19.110 9.590 ( 7.991 -7.991 13.893) 17.909 9.902 ( 0.637 -0.637 -10.812) 10.849 10.379 ( -3.312 3.312 1.162) 4.826 10.839 ( 5.184 -5.184 3.932) 8.319 11.232 ( 14.189 -14.189 -4.928) 20.663 11.292 ( 22.891 -22.891 5.810) 32.890 11.879 ( 2.141 -2.141 -12.597) 12.956 12.379 ( 3.798 -3.798 -7.091) 8.896 12.706 ( -1.106 1.106 2.118) 2.634 12.814 ( 0.097 -0.097 -2.696) 2.699 13.351 ( -22.813 22.813 38.418) 50.167 13.394 ( -2.149 2.149 5.402) 6.198 13.829 ( 14.104 -14.104 -1.547) 20.006 14.197 ( -15.113 15.113 -28.246) 35.420 14.327 ( -0.694 0.694 -1.936) 2.171 14.466 ( 7.495 -7.495 -0.020) 10.599 14.490 ( 2.931 -2.931 0.517) 4.177 15.622 ( -22.083 22.083 7.773) 32.183 16.532 ( 1.475 -1.475 -7.732) 8.009 16.706 ( -15.378 15.378 0.103) 21.749 16.895 ( -5.368 5.368 14.577) 16.435 17.313 ( 1.636 -1.636 -1.032) 2.534 17.453 ( 6.753 -6.753 2.959) 9.998 17.754 ( 0.357 -0.357 20.767) 20.773 18.324 ( -3.850 3.850 -24.144) 24.751 19.209 ( -3.259 3.259 1.546) 4.861 19.263 ( -5.012 5.012 -2.923) 7.667 19.483 ( 0.698 -0.698 2.473) 2.662 19.902 ( 2.326 -2.326 6.254) 7.067 20.977 ( 4.875 -4.875 3.110) 7.563 22.423 ( 6.638 -6.638 1.246) 9.470 22.874 ( 4.500 -4.500 -8.610) 10.707 23.925 ( -15.297 15.297 -2.518) 21.779 ======================= Grid point 31 (24/56) ======================= q-point: (-0.18 0.18 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 7.40e-04 7.40e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 216 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.741 ( 29.119 -29.119 0.000) 41.181 3.859 ( 41.596 -41.596 0.000) 58.825 5.718 ( 45.676 -45.676 0.000) 64.596 7.266 ( -9.476 9.476 0.000) 13.401 7.483 ( -1.893 1.893 0.000) 2.677 7.570 ( 5.839 -5.839 0.000) 8.257 8.265 ( -6.180 6.180 0.000) 8.740 8.600 ( 0.949 -0.949 0.000) 1.342 9.100 ( 4.596 -4.596 0.000) 6.499 9.553 ( 7.342 -7.342 0.000) 10.383 9.709 ( 5.853 -5.853 0.000) 8.278 10.409 ( 2.349 -2.349 0.000) 3.322 10.671 ( 31.314 -31.314 0.000) 44.285 10.739 ( 6.607 -6.607 0.000) 9.344 10.867 ( 14.426 -14.426 0.000) 20.402 11.824 ( -1.225 1.225 0.000) 1.733 12.196 ( 6.663 -6.663 0.000) 9.424 12.638 ( 11.183 -11.183 0.000) 15.816 12.701 ( 5.701 -5.701 0.000) 8.062 13.450 ( -0.726 0.726 0.000) 1.026 13.593 ( 5.890 -5.890 0.000) 8.329 14.197 ( 11.155 -11.155 0.000) 15.776 14.199 ( -19.372 19.372 0.000) 27.397 14.402 ( 4.307 -4.307 0.000) 6.091 14.406 ( -7.739 7.739 0.000) 10.944 14.457 ( -27.615 27.615 0.000) 39.053 16.180 ( -20.539 20.539 0.000) 29.046 16.397 ( 3.903 -3.903 0.000) 5.520 17.002 ( -11.014 11.014 0.000) 15.576 17.162 ( -5.994 5.994 0.000) 8.477 17.197 ( 3.167 -3.167 0.000) 4.479 17.383 ( 1.377 -1.377 0.000) 1.947 18.077 ( -8.680 8.680 0.000) 12.276 18.143 ( -1.035 1.035 0.000) 1.464 19.313 ( -3.326 3.326 0.000) 4.704 19.363 ( -6.845 6.845 0.000) 9.680 19.520 ( -2.234 2.234 0.000) 3.159 19.871 ( 3.611 -3.611 0.000) 5.107 20.825 ( 9.716 -9.716 0.000) 13.741 22.278 ( 6.669 -6.669 0.000) 9.431 22.710 ( 6.017 -6.017 0.000) 8.509 24.230 ( -12.984 12.984 0.000) 18.362 ======================= Grid point 36 (25/56) ======================= q-point: ( 0.27 0.27 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 7.40e-04 7.40e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 126 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 3.913 ( 0.000 -0.000 50.209) 50.209 3.913 ( 0.000 -0.000 50.209) 50.209 5.802 ( 0.000 -0.000 81.759) 81.759 6.909 ( -0.000 0.000 -17.381) 17.381 6.909 ( -0.000 0.000 -17.381) 17.381 8.231 ( 0.000 -0.000 16.613) 16.613 8.448 ( 0.000 -0.000 4.236) 4.236 9.058 ( 0.000 -0.000 0.030) 0.030 9.058 ( 0.000 -0.000 0.030) 0.030 9.820 ( 0.000 -0.000 14.735) 14.735 9.986 ( 0.000 -0.000 24.289) 24.289 9.986 ( 0.000 -0.000 24.289) 24.289 10.003 ( -0.000 0.000 -6.026) 6.026 11.193 ( 0.000 -0.000 26.535) 26.535 11.193 ( 0.000 -0.000 26.535) 26.535 11.469 ( -0.000 0.000 -1.575) 1.575 11.772 ( -0.000 0.000 -3.459) 3.459 12.704 ( -0.000 0.000 -14.395) 14.395 13.192 ( 0.000 -0.000 31.011) 31.011 13.354 ( -0.000 0.000 -5.702) 5.702 13.354 ( -0.000 0.000 -5.702) 5.702 14.369 ( -0.000 0.000 -9.209) 9.209 14.369 ( -0.000 0.000 -9.209) 9.209 14.460 ( 0.000 -0.000 23.511) 23.511 14.730 ( -0.000 0.000 -20.276) 20.276 14.730 ( -0.000 0.000 -20.276) 20.276 15.332 ( -0.000 0.000 -12.283) 12.283 15.559 ( -0.000 0.000 -27.653) 27.653 16.939 ( -0.000 0.000 -14.649) 14.649 17.140 ( -0.000 0.000 -19.267) 19.267 17.889 ( 0.000 -0.000 16.614) 16.614 17.889 ( 0.000 -0.000 16.614) 16.614 18.243 ( 0.000 -0.000 8.805) 8.805 18.667 ( 0.000 -0.000 13.878) 13.878 19.118 ( -0.000 0.000 -4.179) 4.179 19.118 ( -0.000 0.000 -4.179) 4.179 19.917 ( -0.000 0.000 -6.568) 6.568 19.917 ( -0.000 0.000 -6.568) 6.568 20.376 ( 0.000 -0.000 1.852) 1.852 22.400 ( 0.000 -0.000 13.196) 13.196 22.432 ( -0.000 0.000 -9.255) 9.255 23.849 ( -0.000 0.000 -21.102) 21.102 ======================= Grid point 37 (26/56) ======================= q-point: ( 0.36 0.27 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 7.40e-04 7.40e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 366 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 4.460 ( -1.233 1.233 43.037) 43.072 4.480 ( -2.334 2.334 48.806) 48.917 6.477 ( 2.483 -2.483 22.789) 23.058 6.688 ( 3.610 -3.610 -14.304) 15.188 7.230 ( -26.381 26.381 34.822) 51.034 8.222 ( 15.117 -15.117 14.953) 26.089 8.477 ( 5.306 -5.306 11.417) 13.663 9.034 ( 0.578 -0.578 -3.844) 3.930 9.078 ( -4.038 4.038 -3.316) 6.603 9.743 ( 11.831 -11.831 12.868) 21.108 10.018 ( -7.260 7.260 -8.882) 13.576 10.375 ( -7.808 7.808 28.462) 30.529 10.493 ( -11.868 11.868 20.010) 26.117 11.433 ( 2.973 -2.973 20.376) 20.805 11.449 ( 3.828 -3.828 26.118) 26.673 11.530 ( -6.074 6.074 0.447) 8.601 11.853 ( -8.678 8.678 1.217) 12.332 12.448 ( -1.107 1.107 -29.986) 30.027 13.221 ( 4.107 -4.107 -2.252) 6.230 13.250 ( 2.772 -2.772 -7.244) 8.237 13.633 ( -6.583 6.583 24.365) 26.083 13.896 ( 18.581 -18.581 -29.144) 39.241 14.159 ( -2.919 2.919 -29.583) 29.870 14.563 ( 4.428 -4.428 2.673) 6.808 14.596 ( 2.323 -2.323 3.370) 4.707 14.759 ( -1.538 1.538 20.271) 20.387 15.270 ( -2.079 2.079 -14.220) 14.521 15.408 ( -11.329 11.329 -20.739) 26.206 16.753 ( 0.743 -0.743 -16.594) 16.627 16.903 ( -1.342 1.342 -24.400) 24.474 17.917 ( 13.965 -13.965 18.445) 27.023 18.061 ( 2.225 -2.225 18.367) 18.634 18.351 ( 7.720 -7.720 20.298) 23.048 18.681 ( 7.483 -7.483 10.941) 15.222 19.079 ( -0.103 0.103 -2.937) 2.941 19.219 ( -7.230 7.230 0.313) 10.229 19.737 ( 4.238 -4.238 -5.999) 8.480 19.777 ( 3.892 -3.892 -10.373) 11.743 20.521 ( -9.777 9.777 -2.222) 14.004 22.364 ( -8.210 8.210 -18.218) 21.603 22.552 ( -0.044 0.044 13.332) 13.332 23.643 ( -0.842 0.842 -18.027) 18.066 ======================= Grid point 38 (27/56) ======================= q-point: ( 0.45 0.27 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 7.40e-04 7.40e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 366 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 4.874 ( 2.124 -2.124 28.833) 28.989 5.113 ( -3.530 3.530 50.773) 51.018 6.462 ( 5.036 -5.036 -5.533) 9.018 6.597 ( -6.571 6.571 -2.529) 9.631 7.982 ( 16.543 -16.543 8.973) 25.057 8.237 ( -18.234 18.234 26.560) 37.019 8.481 ( 5.997 -5.997 17.433) 19.387 8.969 ( 3.183 -3.183 0.891) 4.589 9.224 ( -9.237 9.237 8.485) 15.577 9.661 ( 4.003 -4.003 9.300) 10.887 10.037 ( -4.881 4.881 -14.799) 16.330 10.816 ( -1.599 1.599 8.190) 8.496 10.842 ( -5.483 5.483 20.132) 21.574 11.581 ( -1.438 1.438 11.957) 12.129 11.583 ( 7.676 -7.676 17.773) 20.826 11.781 ( -13.941 13.941 6.745) 20.838 12.120 ( -8.726 8.726 7.888) 14.646 12.183 ( -5.420 5.420 -26.349) 27.442 13.013 ( 12.203 -12.203 -12.978) 21.593 13.080 ( 3.985 -3.985 -8.105) 9.872 13.156 ( 14.201 -14.201 -20.749) 28.877 13.933 ( -8.173 8.173 -29.956) 32.108 14.037 ( -4.746 4.746 21.405) 22.433 14.501 ( 3.375 -3.375 2.293) 5.296 14.597 ( 1.386 -1.386 3.194) 3.747 14.996 ( 2.728 -2.728 22.229) 22.561 15.211 ( -1.933 1.933 -3.692) 4.593 15.426 ( -10.183 10.183 -20.076) 24.707 16.553 ( -0.425 0.425 -17.167) 17.178 16.665 ( -1.877 1.877 -24.172) 24.317 17.748 ( 18.591 -18.591 20.120) 33.107 18.192 ( 5.449 -5.449 19.499) 20.967 18.289 ( 14.117 -14.117 14.877) 24.898 18.610 ( 7.085 -7.085 2.447) 10.314 19.060 ( -0.622 0.622 -1.774) 1.980 19.396 ( -4.729 4.729 8.910) 11.141 19.524 ( 6.095 -6.095 -13.552) 16.061 19.714 ( -3.162 3.162 1.981) 4.891 20.691 ( -7.650 7.650 -2.809) 11.178 22.408 ( -16.911 16.911 -23.962) 33.854 22.687 ( 1.208 -1.208 12.370) 12.487 23.470 ( 0.177 -0.177 -14.391) 14.393 ======================= Grid point 39 (28/56) ======================= q-point: ( 0.55 0.27 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 7.40e-04 7.40e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 366 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 4.920 ( 12.683 -12.683 7.524) 19.451 5.724 ( 0.911 -0.911 50.174) 50.190 6.422 ( -0.274 0.274 9.469) 9.477 6.687 ( -1.023 1.023 -0.768) 1.638 7.729 ( 11.667 -11.667 3.395) 16.846 8.283 ( -4.717 4.717 -29.374) 30.122 8.761 ( -0.423 0.423 23.944) 23.951 8.925 ( 4.894 -4.894 7.493) 10.200 9.422 ( 3.220 -3.220 6.009) 7.540 9.879 ( 0.740 -0.740 -21.175) 21.201 10.106 ( -20.138 20.138 23.800) 37.115 10.837 ( -0.000 0.000 4.400) 4.400 11.020 ( 1.335 -1.335 6.961) 7.213 11.348 ( 23.383 -23.383 -1.749) 33.115 11.766 ( -3.198 3.198 9.145) 10.202 12.102 ( -1.558 1.558 -5.872) 6.271 12.203 ( -10.688 10.688 5.540) 16.098 12.392 ( -8.760 8.760 7.216) 14.337 12.581 ( 0.736 -0.736 -12.567) 12.610 12.801 ( 7.977 -7.977 -14.336) 18.242 12.975 ( -1.587 1.587 1.204) 2.547 13.900 ( -16.549 16.549 -23.692) 33.303 14.213 ( 2.099 -2.099 4.285) 5.212 14.501 ( 1.246 -1.246 2.074) 2.722 14.580 ( 2.489 -2.489 0.214) 3.526 15.098 ( 9.094 -9.094 18.621) 22.630 15.159 ( 8.915 -8.915 5.529) 13.767 15.533 ( -15.885 15.885 -9.079) 24.229 16.425 ( -4.310 4.310 -13.582) 14.887 16.476 ( -4.269 4.269 -18.603) 19.558 17.604 ( 13.595 -13.595 20.269) 27.937 18.109 ( 12.514 -12.514 7.824) 19.350 18.222 ( 11.243 -11.243 17.149) 23.386 18.435 ( 4.492 -4.492 -8.471) 10.588 19.067 ( -1.501 1.501 -1.240) 2.458 19.245 ( 4.045 -4.045 -12.984) 14.188 19.579 ( 0.083 -0.083 10.604) 10.604 19.840 ( -2.856 2.856 5.921) 7.167 20.830 ( -5.881 5.881 2.249) 8.616 22.566 ( -20.510 20.510 -24.313) 37.848 22.762 ( 3.053 -3.053 8.928) 9.917 23.329 ( 0.149 -0.149 -8.424) 8.426 ======================= Grid point 40 (29/56) ======================= q-point: (-0.36 0.27 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 7.40e-04 7.40e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 366 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 4.541 ( 21.651 -21.651 -1.880) 30.677 6.085 ( 16.746 -16.746 38.143) 44.897 6.572 ( 6.427 -6.427 -2.856) 9.528 6.625 ( -5.496 5.496 11.015) 13.481 7.549 ( 6.126 -6.126 0.379) 8.671 8.052 ( -6.515 6.515 -27.075) 28.600 8.905 ( 6.403 -6.403 10.264) 13.688 9.073 ( -3.055 3.055 16.126) 16.695 9.362 ( -0.482 0.482 -5.821) 5.861 9.570 ( 4.475 -4.475 -20.260) 21.226 10.366 ( 2.849 -2.849 -3.712) 5.478 10.576 ( 30.506 -30.506 -1.779) 43.179 11.015 ( 3.049 -3.049 2.597) 5.033 11.358 ( -19.341 19.341 19.583) 33.640 11.805 ( 8.354 -8.354 3.558) 12.338 12.043 ( 3.735 -3.735 -1.896) 5.612 12.367 ( -8.088 8.088 -1.729) 11.568 12.452 ( 8.766 -8.766 -10.622) 16.325 12.628 ( -8.299 8.299 -0.611) 11.753 12.714 ( -15.310 15.310 1.367) 21.694 13.188 ( -6.133 6.133 10.510) 13.626 14.122 ( 8.245 -8.245 -3.749) 12.249 14.165 ( -22.751 22.751 -10.294) 33.781 14.341 ( 4.595 -4.595 -10.306) 12.184 14.462 ( 7.933 -7.933 -1.154) 11.278 14.991 ( 13.976 -13.976 10.033) 22.165 15.044 ( 7.117 -7.117 8.971) 13.483 15.886 ( -19.766 19.766 -2.198) 28.039 16.438 ( -5.824 5.824 -6.123) 10.264 16.510 ( -10.351 10.351 -4.668) 15.365 17.570 ( 8.967 -8.967 14.710) 19.422 17.947 ( 7.874 -7.874 7.838) 13.617 18.042 ( 16.753 -16.753 7.720) 24.919 18.234 ( 1.476 -1.476 -15.590) 15.729 19.080 ( -2.149 2.149 -4.794) 5.676 19.125 ( -1.300 1.300 -1.477) 2.358 19.606 ( 3.987 -3.987 3.873) 6.840 19.943 ( -0.979 0.979 4.246) 4.466 20.997 ( -3.737 3.737 5.723) 7.790 22.707 ( 1.498 -1.498 0.905) 2.303 22.764 ( -10.042 10.042 -13.831) 19.824 23.330 ( -6.244 6.244 -1.444) 8.947 ======================= Grid point 41 (30/56) ======================= q-point: (-0.27 0.27 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 7.40e-04 7.40e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 216 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 3.984 ( 25.851 -25.851 0.000) 36.558 5.631 ( 36.401 -36.401 0.000) 51.479 6.525 ( 0.423 -0.423 0.000) 0.599 6.848 ( -8.050 8.050 0.000) 11.385 7.464 ( 1.864 -1.864 0.000) 2.636 8.049 ( -4.983 4.983 0.000) 7.047 8.741 ( 31.471 -31.471 0.000) 44.506 8.817 ( 7.252 -7.252 0.000) 10.256 9.328 ( 5.108 -5.108 0.000) 7.224 9.625 ( -15.519 15.519 0.000) 21.947 9.992 ( 17.488 -17.488 0.000) 24.732 10.312 ( -0.209 0.209 0.000) 0.296 10.956 ( 3.587 -3.587 0.000) 5.073 11.538 ( 14.546 -14.546 0.000) 20.571 11.710 ( 5.100 -5.100 0.000) 7.212 11.874 ( 5.825 -5.825 0.000) 8.237 12.327 ( -3.446 3.446 0.000) 4.873 12.569 ( -9.167 9.167 0.000) 12.964 12.767 ( -4.329 4.329 0.000) 6.122 13.203 ( -21.379 21.379 0.000) 30.235 13.359 ( -3.994 3.994 0.000) 5.649 13.787 ( 8.050 -8.050 0.000) 11.385 14.167 ( 14.946 -14.946 0.000) 21.137 14.275 ( -1.485 1.485 0.000) 2.100 14.506 ( -5.230 5.230 0.000) 7.396 14.742 ( 12.827 -12.827 0.000) 18.141 15.162 ( -16.664 16.664 0.000) 23.567 16.317 ( -18.921 18.921 0.000) 26.759 16.501 ( -1.994 1.994 0.000) 2.820 16.757 ( -11.498 11.498 0.000) 16.260 17.450 ( 8.296 -8.296 0.000) 11.732 17.714 ( 14.486 -14.486 0.000) 20.486 17.970 ( 3.026 -3.026 0.000) 4.279 18.056 ( -1.860 1.860 0.000) 2.630 19.121 ( -3.901 3.901 0.000) 5.517 19.172 ( -2.697 2.697 0.000) 3.814 19.537 ( 3.149 -3.149 0.000) 4.454 19.972 ( 0.740 -0.740 0.000) 1.046 21.069 ( 0.781 -0.781 0.000) 1.105 22.586 ( 7.010 -7.010 0.000) 9.913 22.848 ( -2.520 2.520 0.000) 3.564 23.567 ( -14.437 14.437 0.000) 20.417 ======================= Grid point 48 (31/56) ======================= q-point: ( 0.36 0.36 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 7.40e-04 7.40e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 126 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 4.901 ( 0.000 -0.000 36.288) 36.288 4.901 ( 0.000 -0.000 36.288) 36.288 6.586 ( -0.000 0.000 -10.334) 10.334 6.586 ( -0.000 0.000 -10.334) 10.334 7.582 ( 0.000 -0.000 76.759) 76.759 8.636 ( 0.000 -0.000 19.145) 19.145 8.725 ( 0.000 -0.000 19.587) 19.587 8.942 ( -0.000 0.000 -8.767) 8.767 8.942 ( -0.000 0.000 -8.767) 8.767 9.803 ( -0.000 0.000 -11.858) 11.858 10.019 ( 0.000 -0.000 1.112) 1.112 10.600 ( 0.000 -0.000 28.261) 28.261 10.600 ( 0.000 -0.000 28.261) 28.261 11.464 ( 0.000 -0.000 1.205) 1.205 11.690 ( -0.000 0.000 -3.847) 3.847 11.801 ( 0.000 -0.000 27.049) 27.049 11.801 ( 0.000 -0.000 27.049) 27.049 11.988 ( -0.000 0.000 -46.109) 46.109 13.190 ( -0.000 0.000 -9.048) 9.048 13.190 ( -0.000 0.000 -9.048) 9.048 13.764 ( -0.000 0.000 -33.071) 33.071 13.764 ( -0.000 0.000 -33.071) 33.071 13.872 ( 0.000 -0.000 27.654) 27.654 14.640 ( 0.000 -0.000 1.404) 1.404 14.640 ( 0.000 -0.000 1.404) 1.404 15.011 ( 0.000 -0.000 25.174) 25.174 15.079 ( -0.000 0.000 -12.545) 12.545 15.117 ( -0.000 0.000 -8.272) 8.272 16.563 ( -0.000 0.000 -18.834) 18.834 16.574 ( -0.000 0.000 -29.004) 29.004 18.302 ( 0.000 -0.000 20.173) 20.173 18.302 ( 0.000 -0.000 20.173) 20.173 18.750 ( 0.000 -0.000 32.504) 32.504 19.010 ( 0.000 -0.000 16.226) 16.226 19.048 ( -0.000 0.000 -2.147) 2.147 19.048 ( -0.000 0.000 -2.147) 2.147 19.685 ( -0.000 0.000 -13.954) 13.954 19.685 ( -0.000 0.000 -13.954) 13.954 20.341 ( -0.000 0.000 -3.660) 3.660 21.979 ( -0.000 0.000 -30.962) 30.962 22.705 ( 0.000 -0.000 13.624) 13.624 23.469 ( -0.000 0.000 -12.486) 12.486 ======================= Grid point 49 (32/56) ======================= q-point: ( 0.45 0.36 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 7.40e-04 7.40e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 366 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 5.223 ( 2.312 -2.312 23.047) 23.278 5.388 ( -11.229 11.229 29.755) 33.727 6.483 ( 1.441 -1.441 -3.269) 3.852 6.489 ( 0.093 -0.093 -3.598) 3.600 8.391 ( 2.931 -2.931 35.558) 35.798 8.470 ( 18.992 -18.992 3.987) 27.153 8.864 ( 0.964 -0.964 27.759) 27.793 9.019 ( -2.832 2.832 6.700) 7.806 9.075 ( -11.320 11.320 14.178) 21.385 9.736 ( -5.784 5.784 -15.600) 17.614 9.876 ( 7.460 -7.460 -3.602) 11.148 10.892 ( 0.862 -0.862 9.851) 9.926 10.960 ( -4.007 4.007 20.888) 21.643 11.541 ( -9.568 9.568 -39.034) 41.312 11.560 ( -6.229 6.229 3.376) 9.434 11.664 ( -2.918 2.918 1.356) 4.343 12.046 ( 4.480 -4.480 22.562) 23.435 12.148 ( -3.968 3.968 22.613) 23.299 13.034 ( 4.070 -4.070 -12.653) 13.900 13.051 ( 2.248 -2.248 -10.345) 10.822 13.234 ( 13.734 -13.734 -26.688) 33.007 13.448 ( -4.043 4.043 -30.081) 30.620 14.188 ( -2.895 2.895 20.329) 20.737 14.604 ( 3.630 -3.630 1.000) 5.230 14.645 ( 0.739 -0.739 1.155) 1.558 15.008 ( -7.044 7.044 -15.579) 18.492 15.172 ( -4.184 4.184 7.980) 9.934 15.294 ( 0.379 -0.379 24.652) 24.658 16.286 ( -3.681 3.681 -29.417) 29.874 16.338 ( 0.054 -0.054 -20.308) 20.308 18.361 ( 14.173 -14.173 20.504) 28.674 18.510 ( 2.410 -2.410 21.244) 21.515 18.758 ( 14.977 -14.977 8.372) 22.775 18.943 ( 15.404 -15.404 8.610) 23.425 19.032 ( -0.288 0.288 -1.395) 1.453 19.365 ( -9.455 9.455 14.416) 19.662 19.466 ( 3.830 -3.830 -16.885) 17.732 19.596 ( -6.545 6.545 -3.535) 9.908 20.467 ( -10.256 10.256 1.054) 14.543 21.725 ( -12.102 12.102 -36.142) 39.989 22.849 ( 0.579 -0.579 12.720) 12.747 23.341 ( 0.295 -0.295 -10.338) 10.346 ======================= Grid point 50 (33/56) ======================= q-point: ( 0.55 0.36 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 7.40e-04 7.40e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 366 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 5.258 ( 9.691 -9.691 6.609) 15.215 6.051 ( -16.956 16.956 28.345) 37.128 6.486 ( -1.131 1.131 4.304) 4.592 6.504 ( -5.088 5.088 -4.504) 8.489 8.071 ( 17.041 -17.041 -0.076) 24.099 8.188 ( 15.831 -15.831 -10.320) 24.652 9.100 ( 5.961 -5.961 21.736) 23.313 9.131 ( 2.569 -2.569 12.570) 13.085 9.529 ( 1.909 -1.909 1.018) 2.885 9.641 ( -2.124 2.124 -17.840) 18.091 9.990 ( -16.039 16.039 30.616) 38.103 10.744 ( -2.573 2.573 -21.140) 21.451 11.123 ( 1.557 -1.557 5.534) 5.956 11.631 ( -12.147 12.147 -1.673) 17.260 11.696 ( -6.127 6.127 0.918) 8.713 12.007 ( -15.982 15.982 9.261) 24.425 12.014 ( 15.630 -15.630 4.121) 22.485 12.429 ( 0.854 -0.854 13.667) 13.720 12.600 ( 11.280 -11.280 -13.773) 21.076 12.834 ( 7.601 -7.601 -10.021) 14.695 12.942 ( -2.472 2.472 0.493) 3.531 13.293 ( -10.676 10.676 -25.794) 29.887 14.366 ( 3.263 -3.263 9.385) 10.458 14.547 ( 2.284 -2.284 -0.668) 3.298 14.630 ( 1.516 -1.516 0.391) 2.180 15.074 ( -13.735 13.735 -9.865) 21.786 15.408 ( -0.201 0.201 18.584) 18.586 15.485 ( 6.628 -6.628 18.524) 20.760 16.090 ( -7.365 7.365 -24.828) 26.924 16.157 ( -4.480 4.480 -16.120) 17.321 18.183 ( 19.105 -19.105 16.672) 31.748 18.482 ( 14.752 -14.752 3.200) 21.107 18.567 ( 13.811 -13.811 -6.953) 20.733 18.645 ( 7.555 -7.555 19.667) 22.382 19.025 ( -0.535 0.535 -2.574) 2.683 19.172 ( 3.904 -3.904 -15.550) 16.501 19.666 ( -3.539 3.539 9.672) 10.890 19.778 ( -6.679 6.679 2.360) 9.736 20.728 ( -7.088 7.088 7.821) 12.714 21.771 ( -23.813 23.813 -25.696) 42.360 22.944 ( 3.022 -3.022 9.588) 10.498 23.231 ( -0.520 0.520 -8.072) 8.106 ======================= Grid point 51 (34/56) ======================= q-point: (-0.36 0.36 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 7.40e-04 7.40e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 216 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 4.978 ( 17.221 -17.221 0.000) 24.354 6.479 ( -0.860 0.860 0.000) 1.216 6.581 ( -3.889 3.889 0.000) 5.500 6.674 ( -6.603 6.603 0.000) 9.337 7.744 ( 11.625 -11.625 0.000) 16.441 7.752 ( 6.721 -6.721 0.000) 9.506 9.125 ( 1.410 -1.410 0.000) 1.995 9.135 ( 5.733 -5.733 0.000) 8.107 9.428 ( 4.751 -4.751 0.000) 6.719 9.505 ( 1.984 -1.984 0.000) 2.806 10.369 ( -0.561 0.561 0.000) 0.794 10.952 ( -22.827 22.827 0.000) 32.282 11.094 ( 2.769 -2.769 0.000) 3.915 11.336 ( 33.555 -33.555 0.000) 47.453 11.862 ( -5.967 5.967 0.000) 8.439 12.028 ( -12.938 12.938 0.000) 18.296 12.343 ( 6.497 -6.497 0.000) 9.188 12.393 ( -12.410 12.410 0.000) 17.550 12.414 ( -0.440 0.440 0.000) 0.623 12.578 ( 8.784 -8.784 0.000) 12.422 13.140 ( -4.756 4.756 0.000) 6.726 13.506 ( -25.397 25.397 0.000) 35.917 14.336 ( 3.771 -3.771 0.000) 5.333 14.393 ( 9.285 -9.285 0.000) 13.131 14.578 ( 3.483 -3.483 0.000) 4.925 15.351 ( 12.613 -12.613 0.000) 17.838 15.378 ( 12.520 -12.520 0.000) 17.706 15.418 ( -19.563 19.563 0.000) 27.667 16.189 ( -13.179 13.179 0.000) 18.637 16.232 ( -8.372 8.372 0.000) 11.840 17.914 ( 13.458 -13.458 0.000) 19.033 18.210 ( 10.970 -10.970 0.000) 15.513 18.250 ( 9.206 -9.206 0.000) 13.019 18.482 ( 16.603 -16.603 0.000) 23.480 18.999 ( -1.748 1.748 0.000) 2.472 19.086 ( -1.030 1.030 0.000) 1.457 19.719 ( 2.860 -2.860 0.000) 4.044 19.909 ( -3.925 3.925 0.000) 5.550 20.922 ( -6.004 6.004 0.000) 8.491 22.189 ( -24.255 24.255 0.000) 34.302 22.889 ( 6.103 -6.103 0.000) 8.631 23.226 ( -2.775 2.775 0.000) 3.924 ======================= Grid point 60 (35/56) ======================= q-point: ( 0.45 0.45 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 7.40e-04 7.40e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 126 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 5.456 ( 0.000 -0.000 12.127) 12.127 5.456 ( 0.000 -0.000 12.127) 12.127 6.471 ( -0.000 0.000 -0.768) 0.768 6.471 ( -0.000 0.000 -0.768) 0.768 8.752 ( -0.000 0.000 -5.916) 5.916 8.752 ( -0.000 0.000 -5.916) 5.916 9.071 ( 0.000 -0.000 19.234) 19.234 9.214 ( 0.000 -0.000 65.364) 65.364 9.257 ( 0.000 -0.000 25.541) 25.541 9.479 ( -0.000 0.000 -16.724) 16.724 9.844 ( -0.000 0.000 -12.962) 12.962 10.764 ( -0.000 0.000 -61.025) 61.025 11.135 ( 0.000 -0.000 15.690) 15.690 11.135 ( 0.000 -0.000 15.690) 15.690 11.517 ( 0.000 -0.000 3.287) 3.287 11.601 ( -0.000 0.000 -3.995) 3.995 12.382 ( 0.000 -0.000 24.541) 24.541 12.382 ( 0.000 -0.000 24.541) 24.541 12.914 ( -0.000 0.000 -19.022) 19.022 12.914 ( -0.000 0.000 -19.022) 19.022 13.136 ( -0.000 0.000 -16.112) 16.112 13.136 ( -0.000 0.000 -16.112) 16.112 14.364 ( 0.000 -0.000 17.334) 17.334 14.660 ( 0.000 -0.000 0.369) 0.369 14.660 ( 0.000 -0.000 0.369) 0.369 14.742 ( -0.000 0.000 -16.748) 16.748 15.286 ( 0.000 -0.000 21.530) 21.530 15.572 ( 0.000 -0.000 24.558) 24.558 15.899 ( -0.000 0.000 -30.229) 30.229 16.100 ( -0.000 0.000 -22.271) 22.271 18.771 ( 0.000 -0.000 20.382) 20.382 18.771 ( 0.000 -0.000 20.382) 20.382 19.015 ( -0.000 0.000 -1.332) 1.332 19.015 ( -0.000 0.000 -1.332) 1.332 19.315 ( -0.000 0.000 -17.468) 17.468 19.315 ( -0.000 0.000 -17.468) 17.468 19.356 ( 0.000 -0.000 13.023) 13.023 19.409 ( 0.000 -0.000 15.796) 15.796 20.395 ( 0.000 -0.000 16.988) 16.988 21.139 ( -0.000 0.000 -40.780) 40.780 22.994 ( 0.000 -0.000 11.855) 11.855 23.234 ( -0.000 0.000 -9.838) 9.838 ======================= Grid point 61 (36/56) ======================= q-point: (-0.45 -0.55 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 7.40e-04 7.40e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 216 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 5.469 ( 4.974 -4.974 0.000) 7.034 5.724 ( -17.154 17.154 0.000) 24.260 6.468 ( 0.098 -0.098 0.000) 0.138 6.479 ( -0.949 0.949 0.000) 1.343 8.468 ( 17.386 -17.386 0.000) 24.587 8.535 ( 14.847 -14.847 0.000) 20.997 9.274 ( 0.848 -0.848 0.000) 1.200 9.407 ( -6.947 6.947 0.000) 9.825 9.435 ( 6.904 -6.904 0.000) 9.764 9.515 ( 0.292 -0.292 0.000) 0.412 10.162 ( -6.859 6.859 0.000) 9.700 10.176 ( -9.417 9.417 0.000) 13.317 11.202 ( 1.862 -1.862 0.000) 2.633 11.337 ( -9.564 9.564 0.000) 13.526 11.590 ( -3.070 3.070 0.000) 4.342 11.715 ( -12.923 12.923 0.000) 18.276 12.481 ( 13.150 -13.150 0.000) 18.597 12.606 ( 1.901 -1.901 0.000) 2.689 12.649 ( 3.968 -3.968 0.000) 5.612 12.772 ( -7.065 7.065 0.000) 9.992 12.951 ( 7.532 -7.532 0.000) 10.652 13.039 ( 0.584 -0.584 0.000) 0.826 14.530 ( 3.158 -3.158 0.000) 4.467 14.559 ( -0.036 0.036 0.000) 0.050 14.656 ( 0.635 -0.635 0.000) 0.898 14.739 ( -8.210 8.210 0.000) 11.611 15.586 ( -0.849 0.849 0.000) 1.201 15.668 ( -8.148 8.148 0.000) 11.523 15.783 ( 5.273 -5.273 0.000) 7.458 15.899 ( -4.838 4.838 0.000) 6.843 18.769 ( 12.223 -12.223 0.000) 17.286 18.774 ( 17.117 -17.117 0.000) 24.207 18.887 ( 18.814 -18.814 0.000) 26.607 18.951 ( -0.496 0.496 0.000) 0.701 18.961 ( 2.823 -2.823 0.000) 3.992 19.130 ( 3.639 -3.639 0.000) 5.146 19.595 ( -8.124 8.124 0.000) 11.489 19.607 ( -8.844 8.844 0.000) 12.508 20.719 ( -1.812 1.812 0.000) 2.562 21.016 ( -23.556 23.556 0.000) 33.313 23.092 ( 2.494 -2.494 0.000) 3.527 23.135 ( -1.280 1.280 0.000) 1.810 ======================= Grid point 148 (37/56) ======================= q-point: ( 0.27 0.18 0.09) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 7.40e-04 7.40e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 366 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.473 ( 0.000 -5.648 56.495) 56.777 3.044 ( 0.000 28.570 51.267) 58.691 4.613 ( 0.000 47.728 69.085) 83.968 7.347 ( -0.000 1.517 -15.377) 15.452 7.392 ( -0.000 6.058 -12.718) 14.087 7.711 ( -0.000 -11.980 7.094) 13.922 8.412 ( -0.000 -8.074 -8.792) 11.937 8.764 ( -0.000 -11.557 6.090) 13.064 9.083 ( 0.000 2.564 12.138) 12.406 9.345 ( 0.000 6.021 5.829) 8.380 9.607 ( 0.000 3.182 11.145) 11.591 9.989 ( 0.000 26.516 23.268) 35.278 10.236 ( 0.000 10.433 -0.046) 10.433 10.655 ( 0.000 1.544 17.048) 17.118 10.678 ( 0.000 3.622 20.802) 21.115 11.700 ( 0.000 11.372 -4.919) 12.390 11.973 ( 0.000 10.254 -1.587) 10.376 12.522 ( 0.000 -0.015 24.375) 24.375 12.593 ( 0.000 1.591 18.381) 18.450 13.451 ( -0.000 0.004 -2.931) 2.931 13.511 ( 0.000 3.323 -0.384) 3.345 14.003 ( 0.000 4.315 15.766) 16.346 14.324 ( 0.000 -0.206 3.293) 3.299 14.343 ( 0.000 1.626 6.706) 6.900 14.911 ( -0.000 -27.446 -27.530) 38.874 15.064 ( -0.000 -24.101 -30.106) 38.564 16.090 ( 0.000 19.220 -17.571) 26.042 16.340 ( -0.000 4.628 -28.988) 29.355 17.177 ( -0.000 -4.145 -9.799) 10.640 17.345 ( 0.000 -13.683 13.737) 19.389 17.359 ( -0.000 -2.140 -1.386) 2.549 17.420 ( 0.000 -9.516 9.742) 13.619 18.246 ( -0.000 -7.992 7.139) 10.716 18.290 ( -0.000 -8.423 -15.076) 17.270 19.288 ( -0.000 3.479 -7.615) 8.372 19.407 ( -0.000 6.627 -9.223) 11.357 19.713 ( -0.000 -13.382 2.452) 13.605 19.861 ( -0.000 -5.794 4.084) 7.089 20.530 ( 0.000 15.751 8.989) 18.136 22.168 ( 0.000 3.215 9.254) 9.797 22.558 ( 0.000 6.397 4.406) 7.768 24.370 ( -0.000 0.031 -19.256) 19.256 ======================= Grid point 149 (38/56) ======================= q-point: ( 0.36 0.18 0.09) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 7.40e-04 7.40e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 666 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 3.113 ( -10.257 0.367 50.570) 51.601 3.865 ( 11.517 31.749 46.565) 57.523 5.929 ( -24.250 35.804 46.401) 63.428 7.075 ( 15.247 1.731 -16.750) 22.717 7.391 ( 4.706 4.058 3.468) 7.116 7.602 ( 8.570 -11.267 8.209) 16.364 8.355 ( -14.751 3.517 -6.383) 16.453 8.742 ( -6.538 -11.337 4.139) 13.726 9.244 ( 0.222 2.678 10.014) 10.368 9.430 ( 2.259 4.680 5.096) 7.279 9.856 ( -10.968 3.481 15.369) 19.200 10.338 ( -0.653 7.063 -2.318) 7.462 10.597 ( 2.985 29.224 21.879) 36.628 10.838 ( 1.085 1.025 19.487) 19.544 10.999 ( -4.799 6.491 19.434) 21.044 11.799 ( -9.200 7.628 -5.312) 13.078 12.142 ( -7.977 13.567 -1.417) 15.802 12.677 ( 5.788 0.537 9.591) 11.215 12.851 ( -7.676 -1.201 15.028) 16.917 13.361 ( 7.203 1.513 -4.710) 8.738 13.611 ( -3.074 5.886 2.845) 7.224 13.965 ( 29.496 -27.767 -25.758) 48.005 14.206 ( 4.647 4.619 13.824) 15.298 14.391 ( 0.700 -2.431 1.127) 2.769 14.476 ( -5.550 0.286 6.993) 8.932 14.696 ( -22.360 -20.928 -24.284) 39.085 15.854 ( 17.519 4.750 -22.228) 28.698 16.269 ( -15.432 11.952 -24.718) 31.496 16.985 ( -0.289 -8.076 -12.426) 14.823 17.166 ( 19.481 -13.770 12.486) 26.926 17.320 ( 3.538 1.589 -5.746) 6.932 17.484 ( -6.817 -13.062 12.873) 19.565 17.889 ( 21.423 -9.933 3.641) 23.893 18.430 ( -21.714 -4.592 -2.163) 22.299 19.215 ( 3.744 2.612 -6.002) 7.541 19.362 ( -3.501 -2.415 -7.007) 8.197 19.579 ( 3.373 -8.583 2.834) 9.648 19.844 ( 5.231 0.752 0.586) 5.317 20.779 ( -0.721 12.207 4.919) 13.181 22.312 ( 0.239 3.305 9.654) 10.207 22.715 ( -6.407 8.498 2.672) 10.973 24.138 ( -2.162 -3.366 -21.057) 21.433 ======================= Grid point 150 (39/56) ======================= q-point: ( 0.45 0.18 0.09) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 7.40e-04 7.40e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 666 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 3.801 ( -13.290 2.414 43.801) 45.836 4.522 ( 18.888 28.709 38.420) 51.547 6.504 ( 2.660 -3.241 -7.107) 8.251 6.782 ( 11.270 -2.020 -6.450) 13.141 7.476 ( 7.029 -6.971 7.783) 12.593 7.746 ( -3.671 21.445 38.880) 44.554 8.645 ( -11.307 8.837 1.858) 14.470 8.762 ( -15.514 -0.852 -0.806) 15.558 9.341 ( 5.109 14.293 4.049) 15.710 9.617 ( -11.989 6.320 5.272) 14.542 10.178 ( -18.144 -11.021 13.963) 25.409 10.320 ( 1.114 0.716 -5.100) 5.269 10.859 ( 7.013 3.798 13.252) 15.467 11.198 ( 5.028 16.618 15.907) 23.548 11.340 ( -4.873 8.262 15.376) 18.123 12.003 ( -16.923 9.574 1.025) 19.471 12.364 ( -10.044 10.379 -5.912) 15.606 12.644 ( 7.135 -0.459 -8.620) 11.200 12.911 ( 19.963 -14.247 -7.434) 25.628 12.992 ( 7.075 -17.329 -3.848) 19.109 13.273 ( 10.608 -2.917 -8.187) 13.714 13.843 ( -1.656 13.830 13.317) 19.270 14.338 ( -0.195 -0.736 10.178) 10.206 14.408 ( -2.013 0.779 -0.369) 2.189 14.533 ( -18.776 -7.164 -15.305) 25.261 14.587 ( 0.270 -3.489 7.664) 8.425 15.446 ( 8.781 -8.538 -19.072) 22.666 16.248 ( -4.442 13.595 -25.428) 29.174 16.737 ( -2.323 -12.002 -13.152) 17.956 16.982 ( 14.258 -11.400 15.964) 24.251 17.171 ( 11.057 4.738 -11.159) 16.408 17.539 ( 0.985 -9.592 14.695) 17.576 17.715 ( 12.986 -6.346 14.762) 20.660 18.569 ( -18.160 -3.033 -5.990) 19.361 19.150 ( 1.499 1.807 -4.038) 4.671 19.300 ( -4.063 -5.010 -3.689) 7.431 19.512 ( 2.477 -4.811 3.695) 6.552 19.779 ( 11.524 4.250 0.975) 12.321 20.909 ( 1.165 6.387 0.340) 6.501 22.443 ( 1.688 2.566 9.063) 9.569 22.952 ( -13.557 9.892 0.889) 16.806 23.869 ( -2.723 -6.581 -21.694) 22.833 ======================= Grid point 151 (40/56) ======================= q-point: ( 0.55 0.18 0.09) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 7.40e-04 7.40e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 666 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 4.376 ( -5.167 0.730 30.900) 31.337 4.863 ( 27.033 13.660 23.040) 38.056 6.311 ( 10.307 3.004 2.080) 10.936 6.503 ( 14.843 -11.788 1.550) 19.018 7.424 ( 7.333 -2.374 7.318) 10.629 8.417 ( -11.456 11.431 17.065) 23.519 8.694 ( -3.037 -1.096 -0.170) 3.233 8.916 ( 3.744 2.953 0.048) 4.768 9.552 ( -16.302 9.994 -17.296) 25.783 10.059 ( -15.679 6.016 8.738) 18.931 10.195 ( -14.868 9.035 5.931) 18.381 10.417 ( -2.411 -4.387 11.968) 12.973 10.942 ( 5.999 -2.497 9.339) 11.377 11.121 ( 22.823 -10.100 -12.385) 27.862 11.599 ( 0.246 4.886 9.762) 10.919 12.054 ( 15.887 -8.312 -5.369) 18.717 12.411 ( -16.871 14.573 5.968) 23.078 12.563 ( -2.384 9.825 -3.660) 10.752 12.650 ( -1.868 -7.493 -3.869) 8.638 12.876 ( 3.761 -10.652 -3.627) 11.864 13.022 ( 8.896 -1.649 -5.376) 10.524 14.184 ( -2.379 13.654 11.379) 17.932 14.377 ( -2.333 -3.292 -3.722) 5.489 14.434 ( -1.999 -2.393 1.062) 3.294 14.540 ( 11.803 -3.767 12.280) 17.445 14.667 ( -17.505 7.849 -5.572) 19.977 15.054 ( 4.099 -14.543 -13.321) 20.143 16.152 ( -4.951 7.730 -19.084) 21.177 16.524 ( -5.866 -7.925 -9.753) 13.869 16.943 ( 1.822 -10.320 13.351) 16.972 17.005 ( 14.629 9.141 -4.537) 17.837 17.589 ( 7.474 -2.507 13.644) 15.757 17.700 ( 12.269 -2.725 14.684) 19.328 18.633 ( -14.199 -1.160 -10.491) 17.692 19.135 ( -1.061 1.799 -2.465) 3.230 19.255 ( -4.564 -4.633 -2.934) 7.135 19.485 ( 6.208 -0.461 5.250) 8.143 19.732 ( 9.406 2.406 5.216) 11.022 20.931 ( 0.407 1.678 -1.368) 2.203 22.522 ( 4.344 0.976 7.148) 8.421 23.250 ( -18.644 10.129 -0.642) 21.228 23.568 ( -2.095 -8.938 -21.179) 23.083 ======================= Grid point 160 (41/56) ======================= q-point: ( 0.36 0.27 0.09) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 7.40e-04 7.40e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 366 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 3.746 ( 0.000 -10.498 55.194) 56.184 4.166 ( 0.000 21.613 47.454) 52.144 6.027 ( 0.000 16.538 48.936) 51.655 6.967 ( -0.000 3.865 -16.735) 17.176 7.196 ( 0.000 24.068 4.044) 24.406 7.947 ( -0.000 -18.109 13.373) 22.511 8.340 ( -0.000 -7.753 3.695) 8.588 8.870 ( -0.000 -12.585 0.062) 12.585 9.318 ( 0.000 16.609 0.848) 16.631 9.498 ( 0.000 -12.870 14.605) 19.466 9.972 ( 0.000 -0.367 21.951) 21.955 10.175 ( 0.000 9.993 -6.168) 11.744 10.526 ( 0.000 30.950 23.073) 38.604 11.099 ( 0.000 -5.842 21.622) 22.397 11.201 ( 0.000 1.076 24.958) 24.982 11.596 ( 0.000 9.094 -3.165) 9.629 11.934 ( 0.000 12.423 -1.362) 12.497 12.694 ( -0.000 -0.182 -11.834) 11.835 13.068 ( 0.000 -6.529 18.388) 19.512 13.322 ( -0.000 -2.284 -8.805) 9.096 13.543 ( 0.000 11.808 7.682) 14.087 14.182 ( -0.000 -17.131 -21.505) 27.494 14.269 ( -0.000 -10.390 -20.451) 22.939 14.419 ( 0.000 -7.496 8.913) 11.646 14.544 ( -0.000 -8.309 -0.282) 8.314 14.602 ( 0.000 -1.168 7.964) 8.049 15.661 ( -0.000 4.387 -28.932) 29.263 15.663 ( 0.000 21.729 -18.431) 28.493 16.898 ( -0.000 -4.749 -15.036) 15.769 17.173 ( -0.000 4.040 -16.129) 16.627 17.679 ( 0.000 -15.493 16.332) 22.511 17.728 ( 0.000 -14.151 16.307) 21.591 18.171 ( 0.000 -5.668 7.671) 9.538 18.446 ( -0.000 -12.931 10.092) 16.402 19.152 ( -0.000 2.370 -4.321) 4.928 19.260 ( 0.000 4.125 -4.092) 5.810 19.709 ( -0.000 -10.923 -2.991) 11.325 19.861 ( -0.000 -1.306 -3.687) 3.911 20.643 ( 0.000 16.075 1.096) 16.112 22.413 ( 0.000 1.312 12.312) 12.381 22.559 ( 0.000 9.418 -6.448) 11.414 23.879 ( -0.000 1.245 -22.404) 22.438 ======================= Grid point 161 (42/56) ======================= q-point: ( 0.45 0.27 0.09) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 7.40e-04 7.40e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 666 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 4.289 ( -5.947 -7.674 51.659) 52.564 4.858 ( 12.000 24.180 40.448) 48.628 6.423 ( -8.193 0.646 0.037) 8.218 6.776 ( 9.335 5.416 -9.201) 14.182 7.804 ( 5.237 -10.148 16.815) 20.326 7.945 ( -4.442 23.039 34.963) 42.107 8.347 ( -6.216 -0.958 4.731) 7.870 8.754 ( -6.821 -11.737 -3.220) 13.952 9.449 ( 9.377 18.530 3.253) 21.020 9.524 ( 1.260 -6.628 10.611) 12.574 10.152 ( -6.766 -3.276 -11.731) 13.933 10.321 ( -12.380 -0.899 21.290) 24.644 11.017 ( 7.546 18.477 16.142) 25.669 11.284 ( -1.414 -0.170 17.195) 17.254 11.460 ( 1.375 2.028 19.229) 19.385 11.746 ( -9.513 10.992 2.945) 14.833 12.111 ( -5.691 12.054 -0.325) 13.334 12.517 ( 1.592 4.726 -20.594) 21.189 13.087 ( 2.244 -7.459 0.784) 7.829 13.133 ( 3.953 -6.943 -11.668) 14.141 13.434 ( 25.286 -19.424 -22.496) 39.022 13.866 ( -0.765 12.843 19.468) 23.335 14.041 ( -24.237 -10.389 -25.872) 36.942 14.479 ( 1.905 -1.445 4.617) 5.200 14.511 ( -0.716 -4.251 6.335) 7.663 14.785 ( 2.370 0.169 18.046) 18.202 15.357 ( 4.220 -0.589 -17.362) 17.878 15.730 ( -6.335 17.488 -22.133) 28.911 16.646 ( -2.643 -8.958 -17.689) 20.003 17.025 ( 4.835 8.692 -18.470) 20.978 17.534 ( 17.821 -16.707 18.472) 30.625 17.833 ( -6.634 -15.087 17.723) 24.202 18.136 ( 12.849 -9.795 16.083) 22.797 18.465 ( -8.542 -9.992 4.166) 13.789 19.110 ( 2.282 1.140 -3.443) 4.285 19.259 ( -6.261 -3.945 -2.584) 7.839 19.600 ( 0.830 -3.475 -0.025) 3.573 19.815 ( 5.727 5.560 -2.307) 8.309 20.806 ( 0.459 12.503 -1.743) 12.633 22.559 ( 0.984 1.039 11.908) 11.993 22.627 ( -10.163 12.347 -12.989) 20.602 23.646 ( -1.256 -1.793 -19.876) 19.996 ======================= Grid point 162 (43/56) ======================= q-point: ( 0.55 0.27 0.09) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 7.40e-04 7.40e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 666 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 4.780 ( 2.163 -4.475 36.409) 36.747 5.294 ( 18.172 11.321 32.265) 38.722 6.404 ( 4.710 2.936 2.834) 6.232 6.708 ( 3.481 -1.468 -1.473) 4.055 7.683 ( 10.809 -9.048 9.078) 16.767 8.423 ( -11.368 1.583 14.492) 18.486 8.574 ( -3.904 6.029 -7.778) 10.587 8.743 ( -8.366 -1.932 -0.735) 8.618 9.492 ( 13.115 2.595 8.894) 16.058 9.884 ( -13.515 22.661 20.899) 33.659 9.994 ( -10.319 -5.667 -14.097) 18.366 10.598 ( -4.967 -5.761 15.717) 17.461 11.173 ( 11.446 5.290 11.357) 16.970 11.336 ( 13.079 -9.133 -0.243) 15.954 11.669 ( 0.381 5.987 11.699) 13.147 12.100 ( -15.758 8.099 4.465) 18.271 12.168 ( -0.276 -4.132 -5.910) 7.216 12.379 ( -1.241 11.045 -9.545) 14.651 12.731 ( 10.776 -8.368 -7.608) 15.622 12.966 ( 5.469 -6.540 -9.259) 12.586 12.994 ( 1.440 -0.942 -9.290) 9.448 14.003 ( -26.036 1.717 -21.342) 33.709 14.180 ( 1.261 6.753 10.177) 12.279 14.484 ( 1.354 0.051 5.249) 5.421 14.561 ( 0.376 0.904 3.143) 3.292 14.871 ( 5.898 -9.154 12.377) 16.486 15.184 ( 8.560 -4.723 3.437) 10.363 15.732 ( -6.391 15.372 -18.912) 25.195 16.395 ( -8.749 -10.653 -16.827) 21.752 16.859 ( 5.958 9.556 -16.078) 19.629 17.406 ( 16.381 -9.507 20.462) 27.882 17.901 ( 1.782 -12.628 15.826) 20.325 18.060 ( 11.449 -8.726 13.709) 19.879 18.452 ( -6.077 -5.930 -5.076) 9.892 19.078 ( -1.137 0.758 -2.381) 2.745 19.224 ( -6.013 -7.794 -5.296) 11.178 19.612 ( 6.684 4.198 7.426) 10.837 19.820 ( 4.406 4.522 3.177) 7.068 20.877 ( 1.283 6.774 -1.467) 7.049 22.662 ( 3.256 -0.251 9.145) 9.711 22.775 ( -20.845 13.048 -18.179) 30.581 23.430 ( -0.597 -3.745 -13.824) 14.335 ======================= Grid point 163 (44/56) ======================= q-point: (-0.36 0.27 0.09) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 7.40e-04 7.40e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 666 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 4.746 ( 32.430 -2.618 2.314) 32.618 5.565 ( 8.043 -11.536 39.971) 42.372 6.552 ( 3.208 8.997 14.224) 17.133 6.565 ( 8.526 -8.724 2.063) 12.372 7.588 ( 10.494 -0.791 5.308) 11.786 8.414 ( 1.114 3.602 -27.345) 27.603 8.676 ( -11.372 -8.726 -2.416) 14.536 8.821 ( -11.594 -0.262 12.927) 17.367 9.481 ( 9.089 3.903 5.672) 11.403 9.789 ( -5.541 -0.743 -18.933) 19.742 10.456 ( 5.883 2.306 1.769) 6.561 10.619 ( 24.701 -21.871 -2.640) 33.097 10.985 ( -1.566 7.178 13.893) 15.716 11.218 ( 5.809 8.865 13.254) 16.971 11.785 ( 7.315 0.247 5.197) 8.977 12.023 ( -3.068 -5.280 0.343) 6.116 12.379 ( -9.751 -4.389 -8.363) 13.575 12.426 ( -3.436 4.004 -8.503) 10.007 12.627 ( -8.503 1.288 5.777) 10.360 12.815 ( 5.222 6.045 -1.568) 8.141 13.003 ( -10.426 1.073 1.710) 10.619 14.089 ( -20.472 -2.417 -22.031) 30.171 14.230 ( -1.618 3.428 0.477) 3.821 14.494 ( 6.710 -3.067 0.671) 7.408 14.597 ( 5.496 9.465 -3.527) 11.500 14.751 ( 5.140 -13.340 7.656) 16.216 15.106 ( 19.434 0.784 15.052) 24.594 15.874 ( -18.304 9.397 -5.935) 21.414 16.273 ( -15.407 -5.673 -11.114) 19.826 16.813 ( 0.688 14.050 -7.564) 15.972 17.395 ( 12.662 -6.108 20.650) 24.981 17.847 ( 10.014 -8.770 7.809) 15.433 17.985 ( 12.356 -4.442 9.960) 16.481 18.379 ( -4.413 0.169 -11.883) 12.677 19.095 ( -3.613 0.327 -1.101) 3.791 19.142 ( -2.986 -1.278 -6.493) 7.260 19.636 ( 10.624 1.854 6.315) 12.498 19.876 ( 1.037 -0.230 6.907) 6.989 20.937 ( -1.684 1.766 3.658) 4.397 22.681 ( 6.373 -1.996 5.878) 8.897 22.900 ( -21.420 4.466 -24.005) 32.481 23.336 ( -5.066 2.458 -2.558) 6.184 ======================= Grid point 164 (45/56) ======================= q-point: (-0.27 0.27 0.09) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 7.40e-04 7.40e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 666 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 4.239 ( 43.066 -4.972 -4.270) 43.562 5.491 ( 30.730 -30.427 22.435) 48.718 6.483 ( -2.990 -3.387 0.571) 4.554 6.779 ( -5.915 5.273 8.283) 11.463 7.552 ( 9.506 6.484 2.667) 11.812 8.157 ( 9.642 2.116 -6.782) 11.976 8.677 ( -5.082 -6.540 1.959) 8.511 8.750 ( 13.022 -25.383 -10.763) 30.491 9.453 ( 7.422 -0.213 -4.424) 8.643 9.773 ( -0.374 14.880 -5.755) 15.958 9.939 ( 11.888 -16.512 -0.239) 20.348 10.379 ( 9.451 -1.721 -3.936) 10.382 11.028 ( 11.349 3.909 1.618) 12.112 11.527 ( 2.494 -6.330 10.601) 12.597 11.609 ( 14.614 -10.097 3.467) 18.098 11.977 ( 4.976 -7.375 -13.619) 16.267 12.244 ( -11.871 -1.133 -2.360) 12.156 12.551 ( -10.691 4.643 -0.905) 11.691 12.881 ( 2.432 11.129 -0.706) 11.413 12.958 ( -13.369 6.466 24.733) 28.849 13.220 ( -14.926 0.975 6.666) 16.376 13.899 ( -11.446 -3.026 -27.799) 30.215 14.175 ( 13.229 -13.002 0.570) 18.558 14.369 ( 5.189 5.148 -3.062) 7.925 14.544 ( 4.804 -1.226 -0.597) 4.994 14.750 ( 8.734 1.377 5.764) 10.555 15.172 ( -6.155 12.195 4.604) 14.415 16.104 ( -24.727 -10.642 -1.055) 26.940 16.393 ( -16.854 10.132 -3.904) 20.049 16.979 ( -0.615 18.778 2.228) 18.919 17.413 ( 9.144 -6.605 15.954) 19.539 17.657 ( 13.016 -6.269 -2.172) 14.609 17.954 ( 13.336 4.934 11.888) 18.534 18.281 ( 0.016 5.563 -16.311) 17.233 19.122 ( -4.149 0.155 -0.191) 4.156 19.155 ( -4.287 3.560 -3.161) 6.406 19.577 ( 7.718 -0.065 1.933) 7.956 19.924 ( -0.058 -3.049 5.192) 6.021 21.003 ( -1.647 -4.216 4.696) 6.522 22.606 ( 9.343 -3.471 2.399) 10.252 22.840 ( -10.360 -5.028 -13.226) 17.537 23.526 ( -16.975 8.791 -1.384) 19.166 ======================= Grid point 165 (46/56) ======================= q-point: (-0.18 0.27 0.09) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 7.40e-04 7.40e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 366 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 3.642 ( 47.883 -4.192 -0.000) 48.066 4.814 ( 41.714 -34.461 -0.000) 54.107 6.382 ( 9.971 -12.501 0.000) 15.991 6.992 ( -12.921 3.092 0.000) 13.286 7.564 ( 9.500 9.566 -0.000) 13.482 7.935 ( 28.872 -35.053 0.000) 45.412 8.184 ( 1.036 6.207 -0.000) 6.293 8.680 ( 0.657 0.799 -0.000) 1.034 9.308 ( 11.886 3.747 -0.000) 12.462 9.666 ( 4.527 -14.024 0.000) 14.737 9.903 ( 10.838 7.203 -0.000) 13.014 10.328 ( -7.114 -2.128 0.000) 7.426 10.942 ( 11.789 1.079 -0.000) 11.838 11.279 ( 20.246 -7.160 -0.000) 21.475 11.284 ( 20.542 -27.453 0.000) 34.287 11.765 ( -0.845 -5.177 0.000) 5.245 12.237 ( -2.254 -11.915 0.000) 12.126 12.696 ( -7.492 1.457 0.000) 7.632 12.920 ( 10.035 7.220 -0.000) 12.363 13.306 ( -14.142 -2.056 0.000) 14.290 13.717 ( -19.937 22.188 -0.000) 29.830 13.831 ( 14.549 -13.245 -0.000) 19.675 13.874 ( -20.705 15.525 0.000) 25.879 14.387 ( 2.611 6.640 -0.000) 7.135 14.430 ( 7.891 -6.454 -0.000) 10.194 14.620 ( 15.228 -0.811 -0.000) 15.250 15.582 ( -27.635 13.300 0.000) 30.669 16.157 ( -20.340 -20.808 0.000) 29.098 16.704 ( -15.980 12.352 0.000) 20.197 17.224 ( -0.653 16.685 -0.000) 16.698 17.403 ( 13.296 5.600 -0.000) 14.427 17.413 ( 7.660 -4.747 -0.000) 9.011 18.031 ( 6.897 5.829 -0.000) 9.030 18.186 ( 4.250 9.465 -0.000) 10.375 19.193 ( -5.522 -0.744 0.000) 5.572 19.223 ( -5.227 4.778 0.000) 7.082 19.545 ( 2.800 3.628 -0.000) 4.583 19.915 ( 0.046 -3.963 0.000) 3.963 20.949 ( 1.537 -10.021 0.000) 10.138 22.467 ( 9.980 -3.686 -0.000) 10.639 22.767 ( -2.740 -7.767 0.000) 8.236 23.826 ( -21.005 7.078 0.000) 22.166 ======================= Grid point 172 (47/56) ======================= q-point: ( 0.45 0.36 0.09) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 7.40e-04 7.40e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 366 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 4.877 ( 0.000 -2.939 43.682) 43.781 5.104 ( 0.000 17.439 34.298) 38.477 6.406 ( -0.000 -8.240 -2.353) 8.570 6.657 ( -0.000 5.394 -9.941) 11.310 7.964 ( 0.000 24.790 48.332) 54.319 8.283 ( -0.000 -18.715 17.219) 25.432 8.545 ( -0.000 -12.563 9.083) 15.503 8.793 ( -0.000 -10.680 -0.886) 10.717 9.287 ( 0.000 20.394 1.929) 20.485 9.797 ( -0.000 -10.894 7.442) 13.193 9.937 ( -0.000 5.597 -14.653) 15.685 10.531 ( 0.000 -4.301 24.952) 25.320 10.988 ( 0.000 24.287 18.016) 30.240 11.528 ( 0.000 -9.414 13.055) 16.095 11.562 ( 0.000 6.149 2.976) 6.831 11.771 ( 0.000 0.521 18.477) 18.484 11.977 ( 0.000 10.756 8.252) 13.557 12.121 ( -0.000 10.295 -31.500) 33.139 13.102 ( -0.000 -7.338 -10.410) 12.736 13.142 ( -0.000 -4.215 -6.588) 7.821 13.588 ( -0.000 -13.842 -29.254) 32.364 13.612 ( -0.000 -11.258 -29.924) 31.971 13.984 ( 0.000 9.098 24.151) 25.808 14.581 ( 0.000 -2.936 3.465) 4.541 14.590 ( -0.000 -4.155 1.722) 4.498 15.020 ( 0.000 -0.178 21.205) 21.206 15.211 ( 0.000 5.701 -5.248) 7.748 15.277 ( -0.000 15.417 -16.874) 22.857 16.497 ( -0.000 -6.177 -21.135) 22.019 16.692 ( -0.000 10.048 -24.372) 26.362 18.081 ( 0.000 -16.683 19.256) 25.477 18.139 ( 0.000 -14.190 20.007) 24.528 18.542 ( 0.000 -13.160 18.838) 22.980 18.668 ( -0.000 -16.459 8.959) 18.739 19.110 ( 0.000 0.538 1.063) 1.191 19.200 ( -0.000 -1.262 -2.524) 2.822 19.604 ( -0.000 -0.604 -4.300) 4.342 19.730 ( 0.000 6.527 -6.469) 9.190 20.609 ( 0.000 17.157 -2.419) 17.327 22.175 ( -0.000 14.351 -28.147) 31.595 22.703 ( 0.000 -0.084 13.090) 13.091 23.466 ( -0.000 -0.653 -13.525) 13.541 ======================= Grid point 173 (48/56) ======================= q-point: ( 0.55 0.36 0.09) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 7.40e-04 7.40e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 666 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 5.250 ( 13.217 2.650 27.264) 30.415 5.660 ( -3.942 11.076 33.379) 35.389 6.368 ( -7.996 -0.727 -0.360) 8.037 6.630 ( 1.057 7.210 -4.375) 8.500 8.057 ( 14.729 -15.167 6.316) 22.065 8.330 ( 6.855 -4.486 -8.072) 11.501 8.728 ( -16.091 -6.313 14.871) 22.802 8.755 ( -1.036 -13.026 16.054) 20.699 9.695 ( 12.741 6.932 4.020) 15.052 9.766 ( -7.195 20.122 22.978) 31.379 9.781 ( -6.169 -2.454 -13.647) 15.176 10.767 ( -2.747 -1.429 14.130) 14.466 11.278 ( 13.766 15.234 5.084) 21.152 11.587 ( -4.095 -7.348 10.112) 13.154 11.717 ( -0.485 2.405 2.621) 3.590 11.856 ( -12.026 13.759 -8.514) 20.160 12.079 ( 2.509 9.046 -0.608) 9.408 12.211 ( -5.914 -0.977 12.049) 13.458 12.855 ( 10.663 -9.551 -13.474) 19.659 12.919 ( 9.739 -9.807 -18.044) 22.729 12.995 ( 3.334 -5.195 -9.601) 11.415 13.440 ( -23.247 -1.860 -26.639) 35.405 14.292 ( 3.548 5.337 14.254) 15.629 14.550 ( 1.405 -0.831 3.167) 3.563 14.604 ( 0.122 -1.159 2.592) 2.842 15.141 ( -0.248 -7.795 13.412) 15.515 15.276 ( -5.871 15.153 -18.198) 24.398 15.391 ( 6.184 7.493 20.372) 22.571 16.196 ( -6.400 -8.311 -22.108) 24.470 16.546 ( 1.929 13.408 -23.191) 26.857 17.968 ( 16.152 -17.057 19.224) 30.355 18.241 ( -4.299 -17.312 17.148) 24.743 18.442 ( 9.623 -13.927 9.124) 19.230 18.542 ( 3.014 -16.300 0.529) 16.585 19.045 ( 0.762 -0.575 -2.669) 2.835 19.165 ( -7.903 -8.841 -8.311) 14.481 19.688 ( 3.427 9.580 9.075) 13.633 19.796 ( 0.119 8.840 1.499) 8.967 20.784 ( 2.437 14.264 3.181) 14.816 22.096 ( -16.125 16.785 -31.423) 39.104 22.830 ( 2.008 -0.833 11.693) 11.893 23.320 ( -0.549 -1.745 -10.294) 10.456 ======================= Grid point 174 (49/56) ======================= q-point: ( 0.64 0.36 0.09) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 7.40e-04 7.40e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 666 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 5.165 ( 32.351 0.762 3.729) 32.574 6.141 ( -4.987 -7.654 37.263) 38.367 6.538 ( -5.168 4.237 2.335) 7.079 6.696 ( -4.273 5.789 -1.737) 7.402 7.798 ( 14.894 -5.987 0.989) 16.083 8.010 ( 9.030 2.402 -21.830) 23.745 8.706 ( -13.850 -18.978 3.731) 23.789 8.988 ( -8.439 -9.356 18.097) 22.051 9.515 ( 3.329 -1.121 -15.723) 16.110 9.656 ( 4.455 0.025 -1.964) 4.869 10.465 ( 5.557 20.725 17.356) 27.598 10.933 ( -3.328 10.638 13.753) 17.703 11.248 ( 14.549 10.205 -0.786) 17.788 11.346 ( 28.003 -25.059 -1.022) 37.592 11.775 ( -8.456 0.428 2.216) 8.752 12.088 ( -12.926 12.055 -5.753) 18.588 12.212 ( -16.928 -5.846 -4.710) 18.518 12.275 ( 5.711 -2.608 7.908) 10.098 12.544 ( 5.281 3.200 -7.326) 9.581 12.736 ( 3.279 1.987 -6.062) 7.172 12.912 ( -13.651 -7.223 2.744) 15.686 13.506 ( -29.340 7.537 -19.289) 35.913 14.336 ( 9.412 1.000 7.422) 12.029 14.564 ( 5.726 2.653 -0.940) 6.380 14.577 ( 6.896 -0.777 -2.228) 7.288 15.124 ( 7.637 -16.281 11.922) 21.576 15.427 ( -14.327 14.801 -4.654) 21.118 15.534 ( 17.091 3.322 13.699) 22.154 16.027 ( -17.068 -6.792 -13.433) 22.757 16.495 ( -3.429 17.522 -13.383) 22.313 17.840 ( 14.490 -9.480 15.744) 23.404 18.150 ( 8.567 -12.869 5.297) 16.342 18.284 ( 5.390 -14.670 -4.890) 16.376 18.335 ( 3.462 -10.773 5.484) 12.574 19.034 ( -2.074 0.511 -3.410) 4.024 19.059 ( -4.009 -2.677 -4.924) 6.890 19.791 ( 9.891 4.746 5.398) 12.227 19.910 ( -1.057 4.023 2.998) 5.127 20.941 ( 2.554 8.168 7.032) 11.076 22.229 ( -28.114 14.467 -20.804) 37.848 22.872 ( 6.509 -2.930 6.557) 9.693 23.238 ( -3.330 0.325 -4.988) 6.006 ======================= Grid point 175 (50/56) ======================= q-point: (-0.27 0.36 0.09) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 7.40e-04 7.40e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 366 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 4.742 ( 39.983 -3.900 -0.000) 40.173 6.285 ( 15.337 -27.565 0.000) 31.545 6.459 ( -4.739 -3.065 0.000) 5.644 6.735 ( 0.714 3.802 -0.000) 3.868 7.631 ( 12.239 2.085 -0.000) 12.415 7.967 ( -2.078 17.230 -0.000) 17.355 8.708 ( -15.537 -15.698 0.000) 22.087 9.059 ( -4.414 -19.076 0.000) 19.580 9.434 ( -0.652 16.576 -0.000) 16.589 9.558 ( 12.496 0.657 -0.000) 12.513 10.478 ( 16.769 5.399 -0.000) 17.617 10.560 ( 32.944 -33.646 0.000) 47.088 11.104 ( 8.900 4.239 -0.000) 9.857 11.543 ( -11.013 22.026 -0.000) 24.626 11.776 ( 2.783 -8.758 0.000) 9.189 12.095 ( 14.518 -7.075 -0.000) 16.150 12.185 ( -10.304 -14.236 0.000) 17.574 12.334 ( -11.358 8.469 0.000) 14.168 12.741 ( -17.051 20.113 -0.000) 26.368 12.763 ( 1.905 11.970 -0.000) 12.121 13.064 ( -21.550 -8.942 0.000) 23.332 13.741 ( -23.280 -10.178 0.000) 25.408 14.347 ( 6.307 4.162 -0.000) 7.557 14.394 ( 11.793 3.830 -0.000) 12.399 14.507 ( 8.877 4.900 -0.000) 10.139 14.904 ( 6.460 -14.982 0.000) 16.315 15.328 ( 25.118 -1.204 -0.000) 25.147 15.813 ( -23.710 11.270 0.000) 26.252 16.122 ( -21.067 -4.130 0.000) 21.468 16.713 ( -5.097 21.229 -0.000) 21.833 17.714 ( 14.219 -4.503 -0.000) 14.915 17.929 ( 8.156 -19.709 0.000) 21.330 18.087 ( 3.786 2.089 -0.000) 4.324 18.200 ( 10.426 -2.154 -0.000) 10.647 19.046 ( -2.945 2.493 0.000) 3.859 19.083 ( -4.587 -0.387 0.000) 4.603 19.709 ( 12.098 -0.058 -0.000) 12.098 19.962 ( -0.899 0.078 0.000) 0.902 21.035 ( -1.269 1.448 -0.000) 1.925 22.543 ( -25.032 6.006 0.000) 25.742 22.771 ( 9.096 -4.106 -0.000) 9.979 23.304 ( -7.853 4.783 0.000) 9.194 ======================= Grid point 184 (51/56) ======================= q-point: ( 0.55 0.45 0.09) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 7.40e-04 7.40e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 366 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 5.577 ( 0.000 9.741 15.906) 18.652 5.617 ( 0.000 13.548 10.619) 17.214 6.404 ( 0.000 -5.617 4.884) 7.444 6.525 ( -0.000 4.267 -3.738) 5.672 8.388 ( 0.000 -16.459 2.343) 16.625 8.464 ( 0.000 -17.199 -6.916) 18.537 8.936 ( 0.000 -14.228 23.558) 27.521 9.099 ( 0.000 -16.053 15.363) 22.220 9.583 ( 0.000 3.551 -12.259) 12.763 9.679 ( 0.000 14.941 4.379) 15.569 9.823 ( 0.000 14.719 27.041) 30.787 10.759 ( -0.000 5.045 -24.495) 25.010 11.291 ( -0.000 11.298 6.234) 12.904 11.321 ( 0.000 14.195 -10.120) 17.434 11.667 ( 0.000 9.533 5.203) 10.860 11.673 ( 0.000 3.099 3.761) 4.874 12.326 ( 0.000 -4.991 19.026) 19.670 12.341 ( 0.000 -3.547 20.162) 20.472 12.855 ( 0.000 -4.408 -13.829) 14.514 12.890 ( -0.000 -0.983 -17.544) 17.571 12.993 ( 0.000 -11.799 -16.565) 20.338 13.028 ( -0.000 -7.693 -16.157) 17.895 14.423 ( 0.000 4.362 14.858) 15.485 14.596 ( 0.000 -3.339 -1.544) 3.679 14.647 ( 0.000 0.438 3.927) 3.951 14.889 ( 0.000 10.605 -16.884) 19.938 15.361 ( 0.000 1.701 21.523) 21.590 15.605 ( 0.000 5.509 24.543) 25.154 15.943 ( -0.000 -1.734 -27.328) 27.383 16.149 ( 0.000 8.489 -23.935) 25.396 18.504 ( 0.000 -19.227 16.752) 25.502 18.593 ( 0.000 -16.304 18.712) 24.818 18.738 ( 0.000 -19.829 -0.766) 19.844 18.826 ( 0.000 -19.356 4.503) 19.872 19.050 ( 0.000 -5.206 -10.954) 12.128 19.068 ( -0.000 -7.773 -7.954) 11.121 19.668 ( 0.000 12.957 6.244) 14.383 19.675 ( 0.000 13.849 2.017) 13.995 20.712 ( -0.000 20.537 17.553) 27.016 21.398 ( -0.000 18.280 -37.570) 41.781 22.983 ( 0.000 -0.860 11.627) 11.659 23.221 ( 0.000 -1.165 -9.899) 9.967 ======================= Grid point 185 (52/56) ======================= q-point: (-0.36 -0.55 0.09) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 7.40e-04 7.40e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 366 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 5.495 ( 28.070 6.497 -0.000) 28.812 6.176 ( -30.543 21.016 0.000) 37.074 6.455 ( -0.424 -1.699 0.000) 1.751 6.484 ( -3.201 -1.615 0.000) 3.585 8.096 ( 17.200 -12.433 -0.000) 21.224 8.173 ( 18.472 -11.517 -0.000) 21.768 8.853 ( -8.178 -25.706 0.000) 26.976 9.110 ( -21.774 -19.909 0.000) 29.504 9.483 ( 11.878 1.733 -0.000) 12.004 9.646 ( -1.001 2.587 -0.000) 2.773 10.517 ( 10.051 22.457 -0.000) 24.604 10.644 ( -4.254 28.507 -0.000) 28.822 11.263 ( 11.860 7.341 -0.000) 13.948 11.617 ( -18.949 14.946 0.000) 24.134 11.711 ( -1.673 3.569 -0.000) 3.942 11.904 ( -8.034 -8.461 0.000) 11.668 12.113 ( 16.633 -11.421 -0.000) 20.177 12.468 ( -1.889 -8.156 0.000) 8.372 12.601 ( 12.873 -0.270 -0.000) 12.876 12.766 ( 4.610 -6.479 0.000) 7.952 12.900 ( -11.755 -11.311 0.000) 16.313 12.968 ( -20.066 9.646 0.000) 22.264 14.475 ( 6.882 -0.955 -0.000) 6.948 14.578 ( -0.322 0.358 -0.000) 0.481 14.667 ( 11.262 3.554 -0.000) 11.809 15.000 ( -17.160 14.125 0.000) 22.226 15.483 ( 8.748 -11.446 0.000) 14.406 15.768 ( -16.467 -2.277 0.000) 16.624 15.819 ( 17.074 7.530 -0.000) 18.660 16.115 ( -9.173 15.546 -0.000) 18.050 18.288 ( 17.467 -19.692 0.000) 26.322 18.435 ( 5.272 -14.741 0.000) 15.655 18.454 ( 8.165 -18.088 0.000) 19.845 18.623 ( -4.956 -24.539 0.000) 25.034 18.973 ( -0.173 0.870 -0.000) 0.886 19.014 ( -3.878 -1.585 0.000) 4.189 19.822 ( 2.444 9.193 -0.000) 9.512 19.835 ( -1.517 9.048 -0.000) 9.174 20.974 ( 15.275 14.589 -0.000) 21.123 21.545 ( -30.723 20.509 0.000) 36.939 23.029 ( 6.052 -2.866 -0.000) 6.696 23.149 ( -4.404 0.075 0.000) 4.405 ======================= Grid point 297 (53/56) ======================= q-point: ( 0.55 0.36 0.18) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 7.40e-04 7.40e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 366 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 4.770 ( 0.000 -4.972 50.622) 50.865 5.631 ( 0.000 28.142 28.370) 39.961 6.365 ( 0.000 3.481 -5.743) 6.715 6.760 ( 0.000 2.262 -6.648) 7.022 7.834 ( 0.000 -15.142 13.690) 20.413 8.298 ( 0.000 -10.546 4.845) 11.606 8.565 ( 0.000 -5.257 -6.687) 8.506 8.585 ( 0.000 23.966 17.584) 29.724 9.578 ( -0.000 -1.210 13.294) 13.349 9.824 ( -0.000 -15.015 -15.958) 21.911 9.876 ( 0.000 25.205 16.939) 30.368 10.514 ( 0.000 1.644 22.537) 22.597 11.252 ( 0.000 -7.186 15.435) 17.026 11.553 ( -0.000 16.505 4.785) 17.184 11.640 ( 0.000 2.941 9.270) 9.725 11.902 ( 0.000 8.919 12.767) 15.574 12.128 ( 0.000 -1.582 -6.233) 6.431 12.377 ( 0.000 8.566 -18.925) 20.773 12.933 ( -0.000 -4.276 -16.190) 16.745 12.998 ( 0.000 -8.796 -2.829) 9.240 13.212 ( -0.000 -18.711 -25.390) 31.539 13.472 ( -0.000 4.529 -17.462) 18.040 14.228 ( -0.000 11.321 17.336) 20.705 14.471 ( 0.000 -5.991 3.778) 7.082 14.574 ( 0.000 2.651 4.903) 5.574 14.931 ( 0.000 -9.107 7.746) 11.956 15.297 ( 0.000 1.974 12.203) 12.362 15.663 ( -0.000 16.750 -22.375) 27.950 16.289 ( 0.000 -11.894 -20.820) 23.978 16.930 ( -0.000 6.032 -19.703) 20.606 17.752 ( 0.000 -9.120 17.154) 19.428 17.779 ( 0.000 -11.251 18.927) 22.018 18.284 ( 0.000 -8.529 10.520) 13.544 18.299 ( 0.000 -14.992 4.937) 15.784 19.087 ( 0.000 -0.947 -4.111) 4.218 19.116 ( 0.000 -3.891 -4.818) 6.193 19.668 ( 0.000 3.621 9.428) 10.100 19.896 ( 0.000 5.988 -0.843) 6.047 20.936 ( 0.000 10.297 -0.527) 10.311 22.477 ( -0.000 10.155 -24.504) 26.525 22.712 ( 0.000 1.250 11.515) 11.583 23.416 ( -0.000 -4.085 -13.435) 14.043 ======================= Grid point 298 (54/56) ======================= q-point: ( 0.64 0.36 0.18) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 7.40e-04 7.40e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 666 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 5.238 ( 6.384 -3.834 41.867) 42.524 5.898 ( 27.087 11.605 8.265) 30.605 6.492 ( -11.312 7.954 1.672) 13.929 6.735 ( 1.131 1.294 -0.432) 1.772 7.811 ( 6.855 -6.432 11.626) 14.950 8.211 ( -7.576 -8.812 -6.179) 13.162 8.464 ( -3.841 -2.289 -7.138) 8.422 8.786 ( 1.021 7.002 -4.219) 8.238 9.585 ( -7.360 -7.699 -8.879) 13.867 9.662 ( 2.001 -1.068 5.224) 5.695 10.520 ( 3.714 30.804 31.478) 44.199 10.777 ( 0.776 0.530 23.191) 23.210 11.294 ( 6.824 -14.069 9.577) 18.337 11.489 ( 18.925 -2.858 0.874) 19.159 11.852 ( -3.004 11.350 -0.184) 11.743 11.915 ( -3.418 -9.897 -7.027) 12.610 12.155 ( -8.485 5.740 -2.222) 10.482 12.336 ( -1.635 4.669 -0.551) 4.978 12.684 ( 10.368 -3.925 -8.130) 13.747 12.742 ( -8.184 -6.279 -24.321) 26.418 12.872 ( -0.857 -5.144 -4.053) 6.605 13.508 ( -22.626 6.282 -24.033) 33.600 14.369 ( 9.243 0.298 7.813) 12.106 14.525 ( -3.041 0.107 4.291) 5.260 14.679 ( 0.707 3.735 7.494) 8.403 14.914 ( 6.324 -6.562 14.261) 16.924 15.516 ( 12.665 2.955 24.381) 27.632 15.589 ( -6.448 8.379 -20.260) 22.853 15.978 ( -9.242 -7.925 -19.178) 22.716 16.749 ( -3.404 -0.479 -16.349) 16.706 17.743 ( 15.274 -1.365 16.954) 22.860 17.969 ( -1.943 -2.151 12.857) 13.180 18.169 ( 4.080 -7.235 4.536) 9.464 18.289 ( -2.235 -4.737 -0.955) 5.325 19.035 ( -1.231 0.022 -3.127) 3.360 19.059 ( -3.342 -2.033 -4.540) 5.993 19.823 ( 3.432 2.272 11.572) 12.282 19.930 ( 2.851 2.577 1.253) 4.042 21.000 ( 6.682 3.739 4.830) 9.053 22.350 ( -19.051 3.967 -29.528) 35.363 22.827 ( 3.922 0.882 9.533) 10.346 23.267 ( -1.948 -2.405 -7.498) 8.111 ======================= Grid point 309 (55/56) ======================= q-point: ( 0.64 0.45 0.18) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 7.40e-04 7.40e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 366 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 5.785 ( -0.000 4.600 33.737) 34.049 5.999 ( 0.000 18.492 5.513) 19.296 6.285 ( 0.000 -1.839 3.083) 3.590 6.615 ( -0.000 2.292 -12.408) 12.618 8.111 ( -0.000 -9.452 8.206) 12.517 8.194 ( 0.000 -4.653 -5.140) 6.934 8.618 ( 0.000 -23.636 3.266) 23.861 8.650 ( 0.000 -6.718 -3.479) 7.566 9.564 ( -0.000 -3.238 -2.437) 4.053 9.672 ( 0.000 -1.448 -5.637) 5.820 10.558 ( 0.000 35.414 37.121) 51.304 10.974 ( -0.000 9.871 10.326) 14.285 11.579 ( 0.000 10.739 -1.311) 10.819 11.598 ( 0.000 -6.349 12.921) 14.397 11.724 ( 0.000 19.441 -22.723) 29.905 11.757 ( -0.000 -3.275 0.470) 3.308 12.077 ( -0.000 -18.886 5.157) 19.577 12.285 ( 0.000 0.757 -0.799) 1.101 12.637 ( -0.000 -15.793 -3.990) 16.289 12.786 ( 0.000 -3.690 -4.984) 6.201 12.831 ( 0.000 -5.217 -11.079) 12.246 13.008 ( 0.000 7.131 -20.677) 21.872 14.505 ( 0.000 2.546 5.483) 6.045 14.532 ( 0.000 -2.410 1.365) 2.770 14.749 ( 0.000 8.452 14.314) 16.623 15.171 ( 0.000 13.172 -21.235) 24.989 15.255 ( 0.000 -8.925 21.616) 23.386 15.783 ( -0.000 -10.445 -23.903) 26.085 15.817 ( 0.000 9.776 27.222) 28.924 16.417 ( -0.000 10.669 -25.450) 27.596 18.126 ( 0.000 -11.326 14.747) 18.594 18.168 ( 0.000 -15.821 14.196) 21.256 18.355 ( 0.000 -18.072 -1.540) 18.138 18.357 ( 0.000 -11.503 -4.200) 12.246 18.999 ( 0.000 -0.683 -3.064) 3.139 19.006 ( 0.000 -0.822 -3.912) 3.997 19.894 ( 0.000 6.592 6.115) 8.992 19.909 ( 0.000 6.596 1.846) 6.850 21.101 ( 0.000 11.989 19.420) 22.822 21.765 ( -0.000 11.717 -35.048) 36.954 22.965 ( 0.000 -0.463 10.667) 10.677 23.185 ( -0.000 -1.905 -9.140) 9.337 ======================= Grid point 310 (56/56) ======================= q-point: (-0.27 0.45 0.18) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 7.40e-04 7.40e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 366 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 5.696 ( 43.063 9.437 -0.000) 44.085 6.350 ( -2.072 -11.173 0.000) 11.364 6.368 ( -2.489 -5.899 0.000) 6.403 6.548 ( -26.063 9.889 0.000) 27.876 7.970 ( 16.897 1.353 -0.000) 16.951 8.146 ( 19.117 8.528 -0.000) 20.934 8.364 ( -13.303 -13.318 0.000) 18.824 8.721 ( -22.920 -12.190 0.000) 25.960 9.505 ( 6.695 1.494 -0.000) 6.860 9.661 ( -3.889 -0.078 0.000) 3.890 10.974 ( 22.721 13.292 -0.000) 26.323 11.193 ( 6.807 5.346 -0.000) 8.655 11.390 ( 25.569 -16.067 -0.000) 30.198 11.570 ( 13.911 20.523 -0.000) 24.793 11.683 ( -7.810 -1.657 0.000) 7.984 11.910 ( -7.817 -12.871 0.000) 15.059 11.952 ( -20.065 8.075 0.000) 21.629 12.309 ( -22.277 -3.884 0.000) 22.613 12.525 ( 9.251 -8.768 -0.000) 12.746 12.720 ( 4.523 1.023 -0.000) 4.637 12.736 ( -5.412 2.758 0.000) 6.074 13.111 ( -26.263 0.904 0.000) 26.279 14.486 ( 5.168 1.557 -0.000) 5.397 14.553 ( -0.135 -1.874 0.000) 1.879 14.826 ( 19.764 6.894 -0.000) 20.932 15.199 ( 18.026 -9.911 -0.000) 20.570 15.298 ( -22.037 8.077 0.000) 23.471 15.646 ( -21.071 -4.069 0.000) 21.460 15.934 ( 26.335 0.469 -0.000) 26.339 16.443 ( -18.210 9.590 0.000) 20.581 18.037 ( 13.312 -2.502 -0.000) 13.545 18.112 ( 6.521 -11.746 0.000) 13.435 18.169 ( 1.938 -4.140 0.000) 4.571 18.260 ( -4.799 -3.737 0.000) 6.082 18.990 ( -1.639 0.689 0.000) 1.778 18.998 ( -2.440 -0.288 0.000) 2.457 19.950 ( 5.220 1.736 -0.000) 5.501 19.962 ( 1.103 1.860 -0.000) 2.163 21.199 ( 19.582 3.565 -0.000) 19.904 21.847 ( -33.738 5.191 0.000) 34.135 22.976 ( 8.772 -1.587 -0.000) 8.914 23.152 ( -6.901 0.672 0.000) 6.934 =================== 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 3/55902 10.0 6450.491 6450.491 6450.491 -0.000 -0.000 0.000 3/55902 20.0 7357.506 7357.506 7357.506 -0.000 -0.000 0.000 3/55902 30.0 4922.440 4922.440 4922.440 -0.000 -0.000 0.000 3/55902 40.0 3189.338 3189.338 3189.338 -0.000 -0.000 0.000 3/55902 50.0 1944.016 1944.016 1944.016 -0.000 -0.000 0.000 3/55902 60.0 1190.463 1190.463 1190.463 -0.000 -0.000 0.000 3/55902 70.0 758.085 758.085 758.085 -0.000 -0.000 0.000 3/55902 80.0 507.263 507.263 507.263 -0.000 -0.000 0.000 3/55902 90.0 356.809 356.809 356.809 -0.000 -0.000 0.000 3/55902 100.0 262.768 262.768 262.768 -0.000 -0.000 0.000 3/55902 110.0 201.459 201.459 201.459 -0.000 -0.000 0.000 3/55902 120.0 159.864 159.864 159.864 -0.000 -0.000 0.000 3/55902 130.0 130.601 130.601 130.601 -0.000 -0.000 0.000 3/55902 140.0 109.337 109.337 109.337 -0.000 -0.000 0.000 3/55902 150.0 93.438 93.438 93.438 -0.000 -0.000 0.000 3/55902 160.0 81.247 81.247 81.247 -0.000 -0.000 0.000 3/55902 170.0 71.690 71.690 71.690 -0.000 -0.000 0.000 3/55902 180.0 64.048 64.048 64.048 -0.000 -0.000 0.000 3/55902 190.0 57.832 57.832 57.832 -0.000 -0.000 0.000 3/55902 200.0 52.697 52.697 52.697 -0.000 -0.000 0.000 3/55902 210.0 48.396 48.396 48.396 -0.000 -0.000 0.000 3/55902 220.0 44.749 44.749 44.749 -0.000 -0.000 0.000 3/55902 230.0 41.623 41.623 41.623 -0.000 -0.000 0.000 3/55902 240.0 38.916 38.916 38.916 -0.000 -0.000 0.000 3/55902 250.0 36.551 36.551 36.551 -0.000 -0.000 0.000 3/55902 260.0 34.469 34.469 34.469 -0.000 -0.000 0.000 3/55902 270.0 32.621 32.621 32.621 -0.000 -0.000 0.000 3/55902 280.0 30.972 30.972 30.972 -0.000 -0.000 0.000 3/55902 290.0 29.490 29.490 29.490 -0.000 -0.000 0.000 3/55902 300.0 28.151 28.151 28.151 -0.000 -0.000 0.000 3/55902 310.0 26.936 26.936 26.936 -0.000 -0.000 0.000 3/55902 320.0 25.827 25.827 25.827 -0.000 -0.000 0.000 3/55902 330.0 24.812 24.812 24.812 -0.000 -0.000 0.000 3/55902 340.0 23.878 23.878 23.878 -0.000 -0.000 0.000 3/55902 350.0 23.017 23.017 23.017 -0.000 -0.000 0.000 3/55902 360.0 22.219 22.219 22.219 -0.000 -0.000 0.000 3/55902 370.0 21.478 21.478 21.478 -0.000 -0.000 0.000 3/55902 380.0 20.788 20.788 20.788 -0.000 -0.000 0.000 3/55902 390.0 20.143 20.143 20.143 -0.000 -0.000 0.000 3/55902 400.0 19.540 19.540 19.540 -0.000 -0.000 0.000 3/55902 410.0 18.974 18.974 18.974 -0.000 -0.000 0.000 3/55902 420.0 18.441 18.441 18.441 -0.000 -0.000 0.000 3/55902 430.0 17.940 17.940 17.940 -0.000 -0.000 0.000 3/55902 440.0 17.466 17.466 17.466 -0.000 -0.000 0.000 3/55902 450.0 17.018 17.018 17.018 -0.000 -0.000 0.000 3/55902 460.0 16.594 16.594 16.594 -0.000 -0.000 0.000 3/55902 470.0 16.191 16.191 16.191 -0.000 -0.000 0.000 3/55902 480.0 15.809 15.809 15.809 -0.000 -0.000 0.000 3/55902 490.0 15.445 15.445 15.445 -0.000 -0.000 0.000 3/55902 500.0 15.098 15.098 15.098 -0.000 -0.000 0.000 3/55902 510.0 14.767 14.767 14.767 -0.000 -0.000 0.000 3/55902 520.0 14.451 14.451 14.451 -0.000 -0.000 0.000 3/55902 530.0 14.149 14.149 14.149 -0.000 -0.000 0.000 3/55902 540.0 13.860 13.860 13.860 -0.000 -0.000 0.000 3/55902 550.0 13.583 13.583 13.583 -0.000 -0.000 0.000 3/55902 560.0 13.317 13.317 13.317 -0.000 -0.000 0.000 3/55902 570.0 13.061 13.061 13.061 -0.000 -0.000 0.000 3/55902 580.0 12.816 12.816 12.816 -0.000 -0.000 0.000 3/55902 590.0 12.580 12.580 12.580 -0.000 -0.000 0.000 3/55902 600.0 12.353 12.353 12.353 -0.000 -0.000 0.000 3/55902 610.0 12.135 12.135 12.135 -0.000 -0.000 0.000 3/55902 620.0 11.924 11.924 11.924 -0.000 -0.000 0.000 3/55902 630.0 11.720 11.720 11.720 -0.000 -0.000 0.000 3/55902 640.0 11.524 11.524 11.524 -0.000 -0.000 0.000 3/55902 650.0 11.335 11.335 11.335 -0.000 -0.000 0.000 3/55902 660.0 11.151 11.151 11.151 -0.000 -0.000 0.000 3/55902 670.0 10.974 10.974 10.974 -0.000 -0.000 0.000 3/55902 680.0 10.802 10.802 10.802 -0.000 -0.000 0.000 3/55902 690.0 10.636 10.636 10.636 -0.000 -0.000 0.000 3/55902 700.0 10.475 10.475 10.475 -0.000 -0.000 0.000 3/55902 710.0 10.319 10.319 10.319 -0.000 -0.000 0.000 3/55902 720.0 10.168 10.168 10.168 -0.000 -0.000 0.000 3/55902 730.0 10.021 10.021 10.021 -0.000 -0.000 0.000 3/55902 740.0 9.879 9.879 9.879 -0.000 -0.000 0.000 3/55902 750.0 9.740 9.740 9.740 -0.000 -0.000 0.000 3/55902 760.0 9.606 9.606 9.606 -0.000 -0.000 0.000 3/55902 770.0 9.475 9.475 9.475 -0.000 -0.000 0.000 3/55902 780.0 9.348 9.348 9.348 -0.000 -0.000 0.000 3/55902 790.0 9.224 9.224 9.224 -0.000 -0.000 0.000 3/55902 800.0 9.104 9.104 9.104 -0.000 -0.000 0.000 3/55902 810.0 8.986 8.986 8.986 -0.000 -0.000 0.000 3/55902 820.0 8.872 8.872 8.872 -0.000 -0.000 0.000 3/55902 830.0 8.761 8.761 8.761 -0.000 -0.000 0.000 3/55902 840.0 8.652 8.652 8.652 -0.000 -0.000 0.000 3/55902 850.0 8.547 8.547 8.547 -0.000 -0.000 0.000 3/55902 860.0 8.444 8.444 8.444 -0.000 -0.000 0.000 3/55902 870.0 8.343 8.343 8.343 -0.000 -0.000 0.000 3/55902 880.0 8.245 8.245 8.245 -0.000 -0.000 0.000 3/55902 890.0 8.149 8.149 8.149 -0.000 -0.000 0.000 3/55902 900.0 8.055 8.055 8.055 -0.000 -0.000 0.000 3/55902 910.0 7.964 7.964 7.964 -0.000 -0.000 0.000 3/55902 920.0 7.874 7.874 7.874 -0.000 -0.000 0.000 3/55902 930.0 7.787 7.787 7.787 -0.000 -0.000 0.000 3/55902 940.0 7.701 7.701 7.701 -0.000 -0.000 0.000 3/55902 950.0 7.618 7.618 7.618 -0.000 -0.000 0.000 3/55902 960.0 7.536 7.536 7.536 -0.000 -0.000 0.000 3/55902 970.0 7.456 7.456 7.456 -0.000 -0.000 0.000 3/55902 980.0 7.378 7.378 7.378 -0.000 -0.000 0.000 3/55902 990.0 7.301 7.301 7.301 -0.000 -0.000 0.000 3/55902 1000.0 7.226 7.226 7.226 -0.000 -0.000 0.000 3/55902 Thermal conductivity related properties were written into "kappa-m111111.hdf5". Summary of calculation was written in "phono3py.yaml". -------------------------[time 2026-01-07 19:37:52]------------------------- _ ___ _ __ __| | / _ \ '_ \ / _` | | __/ | | | (_| | \___|_| |_|\__,_|