----------------------------- ------- calculate fc2 ------- ----------------------------- _ _ __ | |__ ___ _ __ ___ _ __ _ _ | '_ \| '_ \ / _ \| '_ \ / _ \ | '_ \| | | | | |_) | | | | (_) | | | | (_) || |_) | |_| | | .__/|_| |_|\___/|_| |_|\___(_) .__/ \__, | |_| |_| |___/ 2.47.1 -------------------------[time 2026-01-09 04:34:18]------------------------- Compiled with OpenMP support (max 128 threads). Running in phonopy.load mode. Python version 3.14.2 Spglib version 2.6.1 Crystal structure was read from "phonopy_mlp_eval_fc2_dataset.yaml.xz". Unit of length: angstrom Settings: Supercell: [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 4.294787870000000 4.294787870000000 b 4.294787870000000 0.000000000000000 4.294787870000000 c 4.294787870000000 4.294787870000000 0.000000000000000 Atomic positions (fractional): *1 Mg 0.12500000000000 0.12500000000000 0.12500000000000 24.305 2 Mg 0.12500000000000 0.62500000000000 0.12500000000000 24.305 3 Mg 0.12500000000000 0.12500000000000 0.62500000000000 24.305 4 Mg 0.62500000000000 0.12500000000000 0.12500000000000 24.305 *5 Sn 0.50000000000000 0.50000000000000 0.50000000000000 118.710 6 Sn 0.75000000000000 0.75000000000000 0.75000000000000 118.710 *7 O 0.89840766425822 0.36719744524726 0.36719744524726 15.999 8 O 0.36719744524726 0.36719744524726 0.89840766425822 15.999 9 O 0.36719744524726 0.89840766425822 0.36719744524726 15.999 10 O 0.88280255475274 0.88280255475274 0.88280255475274 15.999 11 O 0.36719744524726 0.36719744524726 0.36719744524726 15.999 12 O 0.35159233574178 0.88280255475274 0.88280255475274 15.999 13 O 0.88280255475274 0.88280255475274 0.35159233574178 15.999 14 O 0.88280255475274 0.35159233574178 0.88280255475274 15.999 -------------------------------- unit cell --------------------------------- Lattice vectors: a 8.589575740000001 0.000000000000000 0.000000000000000 b 0.000000000000000 8.589575740000001 0.000000000000000 c 0.000000000000000 0.000000000000000 8.589575740000001 Atomic positions (fractional): *1 Mg 0.12500000000000 0.62500000000000 0.62500000000000 24.305 > 1 2 Mg 0.37500000000000 0.62500000000000 0.87500000000000 24.305 > 2 3 Mg 0.37500000000000 0.87500000000000 0.62500000000000 24.305 > 3 4 Mg 0.12500000000000 0.87500000000000 0.87500000000000 24.305 > 4 5 Mg 0.12500000000000 0.12500000000000 0.12500000000000 24.305 > 1 6 Mg 0.37500000000000 0.12500000000000 0.37500000000000 24.305 > 2 7 Mg 0.37500000000000 0.37500000000000 0.12500000000000 24.305 > 3 8 Mg 0.12500000000000 0.37500000000000 0.37500000000000 24.305 > 4 9 Mg 0.62500000000000 0.62500000000000 0.12500000000000 24.305 > 1 10 Mg 0.87500000000000 0.62500000000000 0.37500000000000 24.305 > 2 11 Mg 0.87500000000000 0.87500000000000 0.12500000000000 24.305 > 3 12 Mg 0.62500000000000 0.87500000000000 0.37500000000000 24.305 > 4 13 Mg 0.62500000000000 0.12500000000000 0.62500000000000 24.305 > 1 14 Mg 0.87500000000000 0.12500000000000 0.87500000000000 24.305 > 2 15 Mg 0.87500000000000 0.37500000000000 0.62500000000000 24.305 > 3 16 Mg 0.62500000000000 0.37500000000000 0.87500000000000 24.305 > 4 *17 Sn 0.50000000000000 0.00000000000000 0.00000000000000 118.710 > 5 18 Sn 0.25000000000000 0.25000000000000 0.75000000000000 118.710 > 6 19 Sn 0.50000000000000 0.50000000000000 0.50000000000000 118.710 > 5 20 Sn 0.25000000000000 0.75000000000000 0.25000000000000 118.710 > 6 21 Sn 0.00000000000000 0.00000000000000 0.50000000000000 118.710 > 5 22 Sn 0.75000000000000 0.25000000000000 0.25000000000000 118.710 > 6 23 Sn 0.00000000000000 0.50000000000000 0.00000000000000 118.710 > 5 24 Sn 0.75000000000000 0.75000000000000 0.75000000000000 118.710 > 6 *25 O 0.86719744524726 0.13280255475274 0.63280255475274 15.999 > 7 26 O 0.63280255475274 0.13280255475274 0.86719744524726 15.999 > 8 27 O 0.13280255475274 0.86719744524726 0.63280255475274 15.999 > 9 28 O 0.38280255475274 0.38280255475274 0.88280255475274 15.999 > 10 29 O 0.36719744524726 0.86719744524726 0.86719744524726 15.999 > 11 30 O 0.38280255475274 0.11719744524726 0.61719744524726 15.999 > 12 31 O 0.11719744524726 0.11719744524726 0.88280255475274 15.999 > 13 32 O 0.11719744524726 0.38280255475274 0.61719744524726 15.999 > 14 33 O 0.86719744524726 0.63280255475274 0.13280255475274 15.999 > 7 34 O 0.63280255475274 0.63280255475274 0.36719744524726 15.999 > 8 35 O 0.13280255475274 0.36719744524726 0.13280255475274 15.999 > 9 36 O 0.38280255475274 0.88280255475274 0.38280255475274 15.999 > 10 37 O 0.36719744524726 0.36719744524726 0.36719744524726 15.999 > 11 38 O 0.38280255475274 0.61719744524726 0.11719744524726 15.999 > 12 39 O 0.11719744524726 0.61719744524726 0.38280255475274 15.999 > 13 40 O 0.11719744524726 0.88280255475274 0.11719744524726 15.999 > 14 41 O 0.36719744524726 0.13280255475274 0.13280255475274 15.999 > 7 42 O 0.13280255475274 0.13280255475274 0.36719744524726 15.999 > 8 43 O 0.63280255475274 0.86719744524726 0.13280255475274 15.999 > 9 44 O 0.88280255475274 0.38280255475274 0.38280255475274 15.999 > 10 45 O 0.86719744524726 0.86719744524726 0.36719744524726 15.999 > 11 46 O 0.88280255475274 0.11719744524726 0.11719744524726 15.999 > 12 47 O 0.61719744524726 0.11719744524726 0.38280255475274 15.999 > 13 48 O 0.61719744524726 0.38280255475274 0.11719744524726 15.999 > 14 49 O 0.36719744524726 0.63280255475274 0.63280255475274 15.999 > 7 50 O 0.13280255475274 0.63280255475274 0.86719744524726 15.999 > 8 51 O 0.63280255475274 0.36719744524726 0.63280255475274 15.999 > 9 52 O 0.88280255475274 0.88280255475274 0.88280255475274 15.999 > 10 53 O 0.86719744524726 0.36719744524726 0.86719744524726 15.999 > 11 54 O 0.88280255475274 0.61719744524726 0.61719744524726 15.999 > 12 55 O 0.61719744524726 0.61719744524726 0.88280255475274 15.999 > 13 56 O 0.61719744524726 0.88280255475274 0.61719744524726 15.999 > 14 -------------------------------- super cell -------------------------------- Lattice vectors: a 8.589575740000001 0.000000000000000 0.000000000000000 b 0.000000000000000 8.589575740000001 0.000000000000000 c 0.000000000000000 0.000000000000000 8.589575740000001 Atomic positions (fractional): *1 Mg 0.12500000000000 0.62500000000000 0.62500000000000 24.305 > 1 2 Mg 0.37500000000000 0.62500000000000 0.87500000000000 24.305 > 2 3 Mg 0.37500000000000 0.87500000000000 0.62500000000000 24.305 > 3 4 Mg 0.12500000000000 0.87500000000000 0.87500000000000 24.305 > 4 5 Mg 0.12500000000000 0.12500000000000 0.12500000000000 24.305 > 1 6 Mg 0.37500000000000 0.12500000000000 0.37500000000000 24.305 > 2 7 Mg 0.37500000000000 0.37500000000000 0.12500000000000 24.305 > 3 8 Mg 0.12500000000000 0.37500000000000 0.37500000000000 24.305 > 4 9 Mg 0.62500000000000 0.62500000000000 0.12500000000000 24.305 > 1 10 Mg 0.87500000000000 0.62500000000000 0.37500000000000 24.305 > 2 11 Mg 0.87500000000000 0.87500000000000 0.12500000000000 24.305 > 3 12 Mg 0.62500000000000 0.87500000000000 0.37500000000000 24.305 > 4 13 Mg 0.62500000000000 0.12500000000000 0.62500000000000 24.305 > 1 14 Mg 0.87500000000000 0.12500000000000 0.87500000000000 24.305 > 2 15 Mg 0.87500000000000 0.37500000000000 0.62500000000000 24.305 > 3 16 Mg 0.62500000000000 0.37500000000000 0.87500000000000 24.305 > 4 *17 Sn 0.50000000000000 0.00000000000000 0.00000000000000 118.710 > 5 18 Sn 0.25000000000000 0.25000000000000 0.75000000000000 118.710 > 6 19 Sn 0.50000000000000 0.50000000000000 0.50000000000000 118.710 > 5 20 Sn 0.25000000000000 0.75000000000000 0.25000000000000 118.710 > 6 21 Sn 0.00000000000000 0.00000000000000 0.50000000000000 118.710 > 5 22 Sn 0.75000000000000 0.25000000000000 0.25000000000000 118.710 > 6 23 Sn 0.00000000000000 0.50000000000000 0.00000000000000 118.710 > 5 24 Sn 0.75000000000000 0.75000000000000 0.75000000000000 118.710 > 6 *25 O 0.86719744524726 0.13280255475274 0.63280255475274 15.999 > 7 26 O 0.63280255475274 0.13280255475274 0.86719744524726 15.999 > 8 27 O 0.13280255475274 0.86719744524726 0.63280255475274 15.999 > 9 28 O 0.38280255475274 0.38280255475274 0.88280255475274 15.999 > 10 29 O 0.36719744524726 0.86719744524726 0.86719744524726 15.999 > 11 30 O 0.38280255475274 0.11719744524726 0.61719744524726 15.999 > 12 31 O 0.11719744524726 0.11719744524726 0.88280255475274 15.999 > 13 32 O 0.11719744524726 0.38280255475274 0.61719744524726 15.999 > 14 33 O 0.86719744524726 0.63280255475274 0.13280255475274 15.999 > 7 34 O 0.63280255475274 0.63280255475274 0.36719744524726 15.999 > 8 35 O 0.13280255475274 0.36719744524726 0.13280255475274 15.999 > 9 36 O 0.38280255475274 0.88280255475274 0.38280255475274 15.999 > 10 37 O 0.36719744524726 0.36719744524726 0.36719744524726 15.999 > 11 38 O 0.38280255475274 0.61719744524726 0.11719744524726 15.999 > 12 39 O 0.11719744524726 0.61719744524726 0.38280255475274 15.999 > 13 40 O 0.11719744524726 0.88280255475274 0.11719744524726 15.999 > 14 41 O 0.36719744524726 0.13280255475274 0.13280255475274 15.999 > 7 42 O 0.13280255475274 0.13280255475274 0.36719744524726 15.999 > 8 43 O 0.63280255475274 0.86719744524726 0.13280255475274 15.999 > 9 44 O 0.88280255475274 0.38280255475274 0.38280255475274 15.999 > 10 45 O 0.86719744524726 0.86719744524726 0.36719744524726 15.999 > 11 46 O 0.88280255475274 0.11719744524726 0.11719744524726 15.999 > 12 47 O 0.61719744524726 0.11719744524726 0.38280255475274 15.999 > 13 48 O 0.61719744524726 0.38280255475274 0.11719744524726 15.999 > 14 49 O 0.36719744524726 0.63280255475274 0.63280255475274 15.999 > 7 50 O 0.13280255475274 0.63280255475274 0.86719744524726 15.999 > 8 51 O 0.63280255475274 0.36719744524726 0.63280255475274 15.999 > 9 52 O 0.88280255475274 0.88280255475274 0.88280255475274 15.999 > 10 53 O 0.86719744524726 0.36719744524726 0.86719744524726 15.999 > 11 54 O 0.88280255475274 0.61719744524726 0.61719744524726 15.999 > 12 55 O 0.61719744524726 0.61719744524726 0.88280255475274 15.999 > 13 56 O 0.61719744524726 0.88280255475274 0.61719744524726 15.999 > 14 ---------------------------------------------------------------------------- NAC parameters were read from "phonopy_mlp_eval_fc2_dataset.yaml.xz". --------------------------- Dielectric constant ---------------------------- 3.9022007 0.0000000 0.0000000 0.0000000 3.9022007 0.0000000 0.0000000 0.0000000 3.9022007 -------------------------- Born effective charges -------------------------- 1 Mg 2.1953578 -0.1957363 -0.1957363 -0.1957363 2.1953578 -0.1957363 -0.1957363 -0.1957363 2.1953578 2 Mg 2.1953578 0.1957363 -0.1957363 0.1957363 2.1953578 0.1957363 -0.1957363 0.1957363 2.1953578 3 Mg 2.1953578 -0.1957363 0.1957363 -0.1957363 2.1953578 0.1957363 0.1957363 0.1957363 2.1953578 4 Mg 2.1953578 0.1957363 0.1957363 0.1957363 2.1953578 -0.1957363 0.1957363 -0.1957363 2.1953578 5 Sn 3.3348280 0.0000000 0.0000000 0.0000000 3.3348280 0.0000000 0.0000000 0.0000000 3.3348280 6 Sn 3.3348280 0.0000000 0.0000000 0.0000000 3.3348280 0.0000000 0.0000000 0.0000000 3.3348280 7 O -1.9313859 0.2572075 0.2572075 0.2572075 -1.9313859 -0.2572075 0.2572075 -0.2572075 -1.9313859 8 O -1.9313859 -0.2572075 0.2572075 -0.2572075 -1.9313859 0.2572075 0.2572075 0.2572075 -1.9313859 9 O -1.9313859 0.2572075 -0.2572075 0.2572075 -1.9313859 0.2572075 -0.2572075 0.2572075 -1.9313859 10 O -1.9313859 -0.2572075 -0.2572075 -0.2572075 -1.9313859 -0.2572075 -0.2572075 -0.2572075 -1.9313859 11 O -1.9313859 -0.2572075 -0.2572075 -0.2572075 -1.9313859 -0.2572075 -0.2572075 -0.2572075 -1.9313859 12 O -1.9313859 0.2572075 0.2572075 0.2572075 -1.9313859 -0.2572075 0.2572075 -0.2572075 -1.9313859 13 O -1.9313859 -0.2572075 0.2572075 -0.2572075 -1.9313859 0.2572075 0.2572075 0.2572075 -1.9313859 14 O -1.9313859 0.2572075 -0.2572075 0.2572075 -1.9313859 0.2572075 -0.2572075 0.2572075 -1.9313859 ---------------------------------------------------------------------------- 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: 0.019 Solver: Calculate X.T @ X and X.T @ y (disp @ compr @ eigvecs).T @ (disp @ compr @ eigvecs): 0.021 --------------------------------- Symfc end -------------------------------- Max drift of force constants: 0.00000000 (yy) 0.00000000 (yy) 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 (yy) 0.00000000 (yy) Force constants are written into "force_constants.hdf5". ---------------------------------------------------------------------------- One of the following run modes may be specified for phonon calculations. - Mesh sampling (MESH, --mesh) - Q-points (QPOINTS, --qpoints) - Band structure (BAND, --band) - Animation (ANIME, --anime) - Modulation (MODULATION, --modulation) - Characters of Irreps (IRREPS, --irreps) - Create displacements (CREATE_DISPLACEMENTS, -d) ---------------------------------------------------------------------------- Summary of calculation was written in "phonopy.yaml". -------------------------[time 2026-01-09 04:34:21]------------------------- _ ___ _ __ __| | / _ \ '_ \ / _` | | __/ | | | (_| | \___|_| |_|\__,_| ---------------------------- ------ calculate fc3 ------- ---------------------------- _ _____ _ __ | |__ ___ _ __ ___|___ / _ __ _ _ | '_ \| '_ \ / _ \| '_ \ / _ \ |_ \| '_ \| | | | | |_) | | | | (_) | | | | (_) |__) | |_) | |_| | | .__/|_| |_|\___/|_| |_|\___/____/| .__/ \__, | |_| |_| |___/ 3.23.0 -------------------------[time 2026-01-09 04:34:21]------------------------- Compiled with OpenMP support (max 128 threads). Running in phono3py.load mode. Python version 3.14.2 Spglib version 2.6.1 ----------------------------- General settings ----------------------------- Run mode: force constants HDF5 data compression filter: gzip Crystal structure was read from "phono3py_mlp_eval_fc3_disp.yaml.xz". Supercell (dim): [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 4.294787870000000 4.294787870000000 b 4.294787870000000 0.000000000000000 4.294787870000000 c 4.294787870000000 4.294787870000000 0.000000000000000 Atomic positions (fractional): 1 Mg 0.12500000000000 0.12500000000000 0.12500000000000 24.305 2 Mg 0.12500000000000 0.62500000000000 0.12500000000000 24.305 3 Mg 0.12500000000000 0.12500000000000 0.62500000000000 24.305 4 Mg 0.62500000000000 0.12500000000000 0.12500000000000 24.305 5 Sn 0.50000000000000 0.50000000000000 0.50000000000000 118.710 6 Sn 0.75000000000000 0.75000000000000 0.75000000000000 118.710 7 O 0.89840766425822 0.36719744524726 0.36719744524726 15.999 8 O 0.36719744524726 0.36719744524726 0.89840766425822 15.999 9 O 0.36719744524726 0.89840766425822 0.36719744524726 15.999 10 O 0.88280255475274 0.88280255475274 0.88280255475274 15.999 11 O 0.36719744524726 0.36719744524726 0.36719744524726 15.999 12 O 0.35159233574178 0.88280255475274 0.88280255475274 15.999 13 O 0.88280255475274 0.88280255475274 0.35159233574178 15.999 14 O 0.88280255475274 0.35159233574178 0.88280255475274 15.999 -------------------------------- supercell --------------------------------- Lattice vectors: a 8.589575740000001 0.000000000000000 0.000000000000000 b 0.000000000000000 8.589575740000001 0.000000000000000 c 0.000000000000000 0.000000000000000 8.589575740000001 Atomic positions (fractional): 1 Mg 0.12500000000000 0.62500000000000 0.62500000000000 24.305 > 1 2 Mg 0.37500000000000 0.62500000000000 0.87500000000000 24.305 > 2 3 Mg 0.37500000000000 0.87500000000000 0.62500000000000 24.305 > 3 4 Mg 0.12500000000000 0.87500000000000 0.87500000000000 24.305 > 4 5 Mg 0.12500000000000 0.12500000000000 0.12500000000000 24.305 > 1 6 Mg 0.37500000000000 0.12500000000000 0.37500000000000 24.305 > 2 7 Mg 0.37500000000000 0.37500000000000 0.12500000000000 24.305 > 3 8 Mg 0.12500000000000 0.37500000000000 0.37500000000000 24.305 > 4 9 Mg 0.62500000000000 0.62500000000000 0.12500000000000 24.305 > 1 10 Mg 0.87500000000000 0.62500000000000 0.37500000000000 24.305 > 2 11 Mg 0.87500000000000 0.87500000000000 0.12500000000000 24.305 > 3 12 Mg 0.62500000000000 0.87500000000000 0.37500000000000 24.305 > 4 13 Mg 0.62500000000000 0.12500000000000 0.62500000000000 24.305 > 1 14 Mg 0.87500000000000 0.12500000000000 0.87500000000000 24.305 > 2 15 Mg 0.87500000000000 0.37500000000000 0.62500000000000 24.305 > 3 16 Mg 0.62500000000000 0.37500000000000 0.87500000000000 24.305 > 4 17 Sn 0.50000000000000 0.00000000000000 0.00000000000000 118.710 > 17 18 Sn 0.25000000000000 0.25000000000000 0.75000000000000 118.710 > 18 19 Sn 0.50000000000000 0.50000000000000 0.50000000000000 118.710 > 17 20 Sn 0.25000000000000 0.75000000000000 0.25000000000000 118.710 > 18 21 Sn 0.00000000000000 0.00000000000000 0.50000000000000 118.710 > 17 22 Sn 0.75000000000000 0.25000000000000 0.25000000000000 118.710 > 18 23 Sn 0.00000000000000 0.50000000000000 0.00000000000000 118.710 > 17 24 Sn 0.75000000000000 0.75000000000000 0.75000000000000 118.710 > 18 25 O 0.86719744524726 0.13280255475274 0.63280255475274 15.999 > 25 26 O 0.63280255475274 0.13280255475274 0.86719744524726 15.999 > 26 27 O 0.13280255475274 0.86719744524726 0.63280255475274 15.999 > 27 28 O 0.38280255475274 0.38280255475274 0.88280255475274 15.999 > 28 29 O 0.36719744524726 0.86719744524726 0.86719744524726 15.999 > 29 30 O 0.38280255475274 0.11719744524726 0.61719744524726 15.999 > 30 31 O 0.11719744524726 0.11719744524726 0.88280255475274 15.999 > 31 32 O 0.11719744524726 0.38280255475274 0.61719744524726 15.999 > 32 33 O 0.86719744524726 0.63280255475274 0.13280255475274 15.999 > 25 34 O 0.63280255475274 0.63280255475274 0.36719744524726 15.999 > 26 35 O 0.13280255475274 0.36719744524726 0.13280255475274 15.999 > 27 36 O 0.38280255475274 0.88280255475274 0.38280255475274 15.999 > 28 37 O 0.36719744524726 0.36719744524726 0.36719744524726 15.999 > 29 38 O 0.38280255475274 0.61719744524726 0.11719744524726 15.999 > 30 39 O 0.11719744524726 0.61719744524726 0.38280255475274 15.999 > 31 40 O 0.11719744524726 0.88280255475274 0.11719744524726 15.999 > 32 41 O 0.36719744524726 0.13280255475274 0.13280255475274 15.999 > 25 42 O 0.13280255475274 0.13280255475274 0.36719744524726 15.999 > 26 43 O 0.63280255475274 0.86719744524726 0.13280255475274 15.999 > 27 44 O 0.88280255475274 0.38280255475274 0.38280255475274 15.999 > 28 45 O 0.86719744524726 0.86719744524726 0.36719744524726 15.999 > 29 46 O 0.88280255475274 0.11719744524726 0.11719744524726 15.999 > 30 47 O 0.61719744524726 0.11719744524726 0.38280255475274 15.999 > 31 48 O 0.61719744524726 0.38280255475274 0.11719744524726 15.999 > 32 49 O 0.36719744524726 0.63280255475274 0.63280255475274 15.999 > 25 50 O 0.13280255475274 0.63280255475274 0.86719744524726 15.999 > 26 51 O 0.63280255475274 0.36719744524726 0.63280255475274 15.999 > 27 52 O 0.88280255475274 0.88280255475274 0.88280255475274 15.999 > 28 53 O 0.86719744524726 0.36719744524726 0.86719744524726 15.999 > 29 54 O 0.88280255475274 0.61719744524726 0.61719744524726 15.999 > 30 55 O 0.61719744524726 0.61719744524726 0.88280255475274 15.999 > 31 56 O 0.61719744524726 0.88280255475274 0.61719744524726 15.999 > 32 ---------------------------------------------------------------------------- NAC parameters were read from "phono3py_mlp_eval_fc3_disp.yaml.xz". --------------------------- Dielectric constant ---------------------------- 3.9022007 0.0000000 0.0000000 0.0000000 3.9022007 0.0000000 0.0000000 0.0000000 3.9022007 -------------------------- Born effective charges -------------------------- 1 Mg 2.1953578 -0.1957363 -0.1957363 -0.1957363 2.1953578 -0.1957363 -0.1957363 -0.1957363 2.1953578 2 Mg 2.1953578 0.1957363 -0.1957363 0.1957363 2.1953578 0.1957363 -0.1957363 0.1957363 2.1953578 3 Mg 2.1953578 -0.1957363 0.1957363 -0.1957363 2.1953578 0.1957363 0.1957363 0.1957363 2.1953578 4 Mg 2.1953578 0.1957363 0.1957363 0.1957363 2.1953578 -0.1957363 0.1957363 -0.1957363 2.1953578 5 Sn 3.3348280 0.0000000 0.0000000 0.0000000 3.3348280 0.0000000 0.0000000 0.0000000 3.3348280 6 Sn 3.3348280 0.0000000 0.0000000 0.0000000 3.3348280 0.0000000 0.0000000 0.0000000 3.3348280 7 O -1.9313859 0.2572075 0.2572075 0.2572075 -1.9313859 -0.2572075 0.2572075 -0.2572075 -1.9313859 8 O -1.9313859 -0.2572075 0.2572075 -0.2572075 -1.9313859 0.2572075 0.2572075 0.2572075 -1.9313859 9 O -1.9313859 0.2572075 -0.2572075 0.2572075 -1.9313859 0.2572075 -0.2572075 0.2572075 -1.9313859 10 O -1.9313859 -0.2572075 -0.2572075 -0.2572075 -1.9313859 -0.2572075 -0.2572075 -0.2572075 -1.9313859 11 O -1.9313859 -0.2572075 -0.2572075 -0.2572075 -1.9313859 -0.2572075 -0.2572075 -0.2572075 -1.9313859 12 O -1.9313859 0.2572075 0.2572075 0.2572075 -1.9313859 -0.2572075 0.2572075 -0.2572075 -1.9313859 13 O -1.9313859 -0.2572075 0.2572075 -0.2572075 -1.9313859 0.2572075 0.2572075 0.2572075 -1.9313859 14 O -1.9313859 0.2572075 -0.2572075 0.2572075 -1.9313859 0.2572075 -0.2572075 0.2572075 -1.9313859 ---------------------------------------------------------------------------- Sets of supercell forces were read from "FORCES_FC3.xz". Displacement dataset for fc3 was read from "phono3py_mlp_eval_fc3_disp.yaml.xz". ----------------------------- Force constants ------------------------------ Computing fc3[ 1, x, x ] using numpy.linalg.pinv. Displacements (in Angstrom): [ 0.0100 0.0000 0.0000] [-0.0100 0.0000 0.0000] Computing fc3[ 17, x, x ] using numpy.linalg.pinv. Displacements (in Angstrom): [ 0.0100 0.0000 0.0000] [-0.0100 0.0000 0.0000] Computing fc3[ 25, x, x ] using numpy.linalg.pinv. Displacements (in Angstrom): [ 0.0100 0.0000 0.0000] [-0.0100 0.0000 0.0000] Expanding fc3. Symmetrizing fc3 by traditional approach (N=3). Symmetrizing fc2 by traditional approach (N=3). Max drift of fc3: -0.00000007 (xxx) -0.00000007 (xxx) -0.00000007 (xxx) 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 2026-01-09 04:34:23]------------------------- _ ___ _ __ __| | / _ \ '_ \ / _` | | __/ | | | (_| | \___|_| |_|\__,_| ---------------------------- ------ calculate LTC ------- ---------------------------- _ _____ _ __ | |__ ___ _ __ ___|___ / _ __ _ _ | '_ \| '_ \ / _ \| '_ \ / _ \ |_ \| '_ \| | | | | |_) | | | | (_) | | | | (_) |__) | |_) | |_| | | .__/|_| |_|\___/|_| |_|\___/____/| .__/ \__, | |_| |_| |___/ 3.23.0 -------------------------[time 2026-01-09 04:34:24]------------------------- Compiled with OpenMP support (max 128 threads). Running in phono3py.load mode. Python version 3.14.2 Spglib version 2.6.1 ----------------------------- General settings ----------------------------- Run mode: conductivity-RTA HDF5 data compression filter: gzip Crystal structure was read from "phono3py.yaml". Supercell (dim): [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 4.294787870000000 4.294787870000000 b 4.294787870000000 0.000000000000000 4.294787870000000 c 4.294787870000000 4.294787870000000 0.000000000000000 Atomic positions (fractional): 1 Mg 0.12500000000000 0.12500000000000 0.12500000000000 24.305 2 Mg 0.12500000000000 0.62500000000000 0.12500000000000 24.305 3 Mg 0.12500000000000 0.12500000000000 0.62500000000000 24.305 4 Mg 0.62500000000000 0.12500000000000 0.12500000000000 24.305 5 Sn 0.50000000000000 0.50000000000000 0.50000000000000 118.710 6 Sn 0.75000000000000 0.75000000000000 0.75000000000000 118.710 7 O 0.89840766425822 0.36719744524726 0.36719744524726 15.999 8 O 0.36719744524726 0.36719744524726 0.89840766425822 15.999 9 O 0.36719744524726 0.89840766425822 0.36719744524726 15.999 10 O 0.88280255475274 0.88280255475274 0.88280255475274 15.999 11 O 0.36719744524726 0.36719744524726 0.36719744524726 15.999 12 O 0.35159233574178 0.88280255475274 0.88280255475274 15.999 13 O 0.88280255475274 0.88280255475274 0.35159233574178 15.999 14 O 0.88280255475274 0.35159233574178 0.88280255475274 15.999 -------------------------------- supercell --------------------------------- Lattice vectors: a 8.589575740000001 0.000000000000000 0.000000000000000 b 0.000000000000000 8.589575740000001 0.000000000000000 c 0.000000000000000 0.000000000000000 8.589575740000001 Atomic positions (fractional): 1 Mg 0.12500000000000 0.62500000000000 0.62500000000000 24.305 > 1 2 Mg 0.37500000000000 0.62500000000000 0.87500000000000 24.305 > 2 3 Mg 0.37500000000000 0.87500000000000 0.62500000000000 24.305 > 3 4 Mg 0.12500000000000 0.87500000000000 0.87500000000000 24.305 > 4 5 Mg 0.12500000000000 0.12500000000000 0.12500000000000 24.305 > 1 6 Mg 0.37500000000000 0.12500000000000 0.37500000000000 24.305 > 2 7 Mg 0.37500000000000 0.37500000000000 0.12500000000000 24.305 > 3 8 Mg 0.12500000000000 0.37500000000000 0.37500000000000 24.305 > 4 9 Mg 0.62500000000000 0.62500000000000 0.12500000000000 24.305 > 1 10 Mg 0.87500000000000 0.62500000000000 0.37500000000000 24.305 > 2 11 Mg 0.87500000000000 0.87500000000000 0.12500000000000 24.305 > 3 12 Mg 0.62500000000000 0.87500000000000 0.37500000000000 24.305 > 4 13 Mg 0.62500000000000 0.12500000000000 0.62500000000000 24.305 > 1 14 Mg 0.87500000000000 0.12500000000000 0.87500000000000 24.305 > 2 15 Mg 0.87500000000000 0.37500000000000 0.62500000000000 24.305 > 3 16 Mg 0.62500000000000 0.37500000000000 0.87500000000000 24.305 > 4 17 Sn 0.50000000000000 0.00000000000000 0.00000000000000 118.710 > 17 18 Sn 0.25000000000000 0.25000000000000 0.75000000000000 118.710 > 18 19 Sn 0.50000000000000 0.50000000000000 0.50000000000000 118.710 > 17 20 Sn 0.25000000000000 0.75000000000000 0.25000000000000 118.710 > 18 21 Sn 0.00000000000000 0.00000000000000 0.50000000000000 118.710 > 17 22 Sn 0.75000000000000 0.25000000000000 0.25000000000000 118.710 > 18 23 Sn 0.00000000000000 0.50000000000000 0.00000000000000 118.710 > 17 24 Sn 0.75000000000000 0.75000000000000 0.75000000000000 118.710 > 18 25 O 0.86719744524726 0.13280255475274 0.63280255475274 15.999 > 25 26 O 0.63280255475274 0.13280255475274 0.86719744524726 15.999 > 26 27 O 0.13280255475274 0.86719744524726 0.63280255475274 15.999 > 27 28 O 0.38280255475274 0.38280255475274 0.88280255475274 15.999 > 28 29 O 0.36719744524726 0.86719744524726 0.86719744524726 15.999 > 29 30 O 0.38280255475274 0.11719744524726 0.61719744524726 15.999 > 30 31 O 0.11719744524726 0.11719744524726 0.88280255475274 15.999 > 31 32 O 0.11719744524726 0.38280255475274 0.61719744524726 15.999 > 32 33 O 0.86719744524726 0.63280255475274 0.13280255475274 15.999 > 25 34 O 0.63280255475274 0.63280255475274 0.36719744524726 15.999 > 26 35 O 0.13280255475274 0.36719744524726 0.13280255475274 15.999 > 27 36 O 0.38280255475274 0.88280255475274 0.38280255475274 15.999 > 28 37 O 0.36719744524726 0.36719744524726 0.36719744524726 15.999 > 29 38 O 0.38280255475274 0.61719744524726 0.11719744524726 15.999 > 30 39 O 0.11719744524726 0.61719744524726 0.38280255475274 15.999 > 31 40 O 0.11719744524726 0.88280255475274 0.11719744524726 15.999 > 32 41 O 0.36719744524726 0.13280255475274 0.13280255475274 15.999 > 25 42 O 0.13280255475274 0.13280255475274 0.36719744524726 15.999 > 26 43 O 0.63280255475274 0.86719744524726 0.13280255475274 15.999 > 27 44 O 0.88280255475274 0.38280255475274 0.38280255475274 15.999 > 28 45 O 0.86719744524726 0.86719744524726 0.36719744524726 15.999 > 29 46 O 0.88280255475274 0.11719744524726 0.11719744524726 15.999 > 30 47 O 0.61719744524726 0.11719744524726 0.38280255475274 15.999 > 31 48 O 0.61719744524726 0.38280255475274 0.11719744524726 15.999 > 32 49 O 0.36719744524726 0.63280255475274 0.63280255475274 15.999 > 25 50 O 0.13280255475274 0.63280255475274 0.86719744524726 15.999 > 26 51 O 0.63280255475274 0.36719744524726 0.63280255475274 15.999 > 27 52 O 0.88280255475274 0.88280255475274 0.88280255475274 15.999 > 28 53 O 0.86719744524726 0.36719744524726 0.86719744524726 15.999 > 29 54 O 0.88280255475274 0.61719744524726 0.61719744524726 15.999 > 30 55 O 0.61719744524726 0.61719744524726 0.88280255475274 15.999 > 31 56 O 0.61719744524726 0.88280255475274 0.61719744524726 15.999 > 32 ---------------------------------------------------------------------------- NAC parameters were read from "phono3py.yaml". --------------------------- Dielectric constant ---------------------------- 3.9022007 0.0000000 0.0000000 0.0000000 3.9022007 0.0000000 0.0000000 0.0000000 3.9022007 -------------------------- Born effective charges -------------------------- 1 Mg 2.1953578 -0.1957363 -0.1957363 -0.1957363 2.1953578 -0.1957363 -0.1957363 -0.1957363 2.1953578 2 Mg 2.1953578 0.1957363 -0.1957363 0.1957363 2.1953578 0.1957363 -0.1957363 0.1957363 2.1953578 3 Mg 2.1953578 -0.1957363 0.1957363 -0.1957363 2.1953578 0.1957363 0.1957363 0.1957363 2.1953578 4 Mg 2.1953578 0.1957363 0.1957363 0.1957363 2.1953578 -0.1957363 0.1957363 -0.1957363 2.1953578 5 Sn 3.3348280 0.0000000 0.0000000 0.0000000 3.3348280 0.0000000 0.0000000 0.0000000 3.3348280 6 Sn 3.3348280 0.0000000 0.0000000 0.0000000 3.3348280 0.0000000 0.0000000 0.0000000 3.3348280 7 O -1.9313859 0.2572075 0.2572075 0.2572075 -1.9313859 -0.2572075 0.2572075 -0.2572075 -1.9313859 8 O -1.9313859 -0.2572075 0.2572075 -0.2572075 -1.9313859 0.2572075 0.2572075 0.2572075 -1.9313859 9 O -1.9313859 0.2572075 -0.2572075 0.2572075 -1.9313859 0.2572075 -0.2572075 0.2572075 -1.9313859 10 O -1.9313859 -0.2572075 -0.2572075 -0.2572075 -1.9313859 -0.2572075 -0.2572075 -0.2572075 -1.9313859 11 O -1.9313859 -0.2572075 -0.2572075 -0.2572075 -1.9313859 -0.2572075 -0.2572075 -0.2572075 -1.9313859 12 O -1.9313859 0.2572075 0.2572075 0.2572075 -1.9313859 -0.2572075 0.2572075 -0.2572075 -1.9313859 13 O -1.9313859 -0.2572075 0.2572075 -0.2572075 -1.9313859 0.2572075 0.2572075 0.2572075 -1.9313859 14 O -1.9313859 0.2572075 -0.2572075 0.2572075 -1.9313859 0.2572075 -0.2572075 0.2572075 -1.9313859 ---------------------------------------------------------------------------- fc3 was read from "fc3.hdf5". fc2 was read from "fc2.hdf5". ----------------------------- Force constants ------------------------------ Max drift of fc3: -0.00000007 (xxx) -0.00000007 (xxx) -0.00000007 (xxx) Max drift of fc2: 0.00000000 (yy) 0.00000000 (yy) --------------------------- Calculation settings --------------------------- Non-analytical term correction (NAC): True NAC unit conversion factor: 14.39965 BZ integration: Tetrahedron-method Temperature: 0.0 10.0 20.0 30.0 40.0 ... 1000.0 Cutoff frequency: 0.01 Frequency conversion factor to THz: 15.63330 Length for sampling mesh generation: 50.00 Generating grid system ... [ 10 10 10 ] 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: 0.77, Number of G-points: 307, Lambda: 0.16 Running harmonic phonon calculations... -------------------- Lattice thermal conductivity (RTA) -------------------- ======================= Grid point 0 (1/47) ======================= q-point: ( 0.00 0.00 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 7.40e-04 7.40e-04 7.40e-04 7.40e-04 3.34e-04 3.34e-04 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 47 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 4.371 ( 0.000 0.000 -0.000) 0.000 4.371 ( -0.000 0.000 0.000) 0.000 4.371 ( 0.000 -0.000 -0.000) 0.000 5.434 ( -0.000 -0.000 -0.000) 0.000 5.434 ( 0.000 0.000 0.000) 0.000 5.434 ( 0.000 -0.000 0.000) 0.000 6.271 ( 0.000 -0.000 0.000) 0.000 6.271 ( 0.000 0.000 0.000) 0.000 6.271 ( 0.000 0.000 -0.000) 0.000 8.781 ( 0.000 0.000 0.000) 0.000 8.781 ( 0.000 -0.000 0.000) 0.000 8.781 ( -0.000 -0.000 0.000) 0.000 8.860 ( -0.000 0.000 -0.000) 0.000 8.860 ( 0.000 -0.000 0.000) 0.000 9.663 ( 0.000 0.000 0.000) 0.000 9.663 ( 0.000 -0.000 0.000) 0.000 11.575 ( 0.000 0.000 0.000) 0.000 11.575 ( 0.000 0.000 -0.000) 0.000 11.575 ( -0.000 0.000 -0.000) 0.000 11.627 ( 0.000 -0.000 0.000) 0.000 11.627 ( 0.000 0.000 -0.000) 0.000 11.627 ( 0.000 -0.000 0.000) 0.000 12.872 ( 0.000 0.000 0.000) 0.000 12.872 ( 0.000 0.000 0.000) 0.000 12.872 ( -0.000 0.000 -0.000) 0.000 13.465 ( 0.000 0.000 0.000) 0.000 13.465 ( 0.000 -0.000 0.000) 0.000 13.465 ( -0.000 0.000 -0.000) 0.000 13.797 ( 0.000 -0.000 0.000) 0.000 13.797 ( -0.000 -0.000 -0.000) 0.000 14.789 ( 0.000 -0.000 -0.000) 0.000 18.197 ( 0.000 -0.000 0.000) 0.000 18.197 ( -0.000 -0.000 -0.000) 0.000 18.197 ( -0.000 -0.000 -0.000) 0.000 18.255 ( 0.000 0.000 -0.000) 0.000 18.255 ( -0.000 0.000 0.000) 0.000 18.255 ( 0.000 -0.000 -0.000) 0.000 20.701 ( -0.000 0.000 -0.000) 0.000 20.962 ( 0.000 -0.000 0.000) 0.000 ======================= Grid point 1 (2/47) ======================= q-point: ( 0.10 0.00 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 7.40e-04 7.40e-04 7.40e-04 7.40e-04 3.34e-04 3.34e-04 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 110 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.679 ( -19.211 19.211 19.211) 33.274 0.679 ( -19.211 19.211 19.211) 33.274 1.476 ( -41.375 41.375 41.375) 71.664 4.299 ( 4.011 -4.011 -4.011) 6.948 4.299 ( 4.011 -4.011 -4.011) 6.948 4.395 ( -1.303 1.303 1.303) 2.258 5.455 ( -0.703 0.703 0.703) 1.217 5.455 ( -0.703 0.703 0.703) 1.217 6.006 ( -9.806 9.806 9.806) 16.985 6.216 ( 2.965 -2.965 -2.965) 5.136 6.374 ( -6.273 6.273 6.273) 10.865 6.374 ( -6.273 6.273 6.273) 10.865 8.836 ( -2.093 2.093 2.093) 3.625 8.836 ( -2.093 2.093 2.093) 3.625 8.882 ( -5.513 5.513 5.513) 9.548 8.962 ( -6.641 6.641 6.641) 11.503 8.962 ( -6.641 6.641 6.641) 11.503 9.703 ( -2.139 2.139 2.139) 3.705 9.703 ( -2.139 2.139 2.139) 3.705 11.537 ( 2.308 -2.308 -2.308) 3.998 11.537 ( 2.308 -2.308 -2.308) 3.998 11.606 ( 1.215 -1.215 -1.215) 2.104 11.645 ( -0.999 0.999 0.999) 1.730 11.645 ( -0.999 0.999 0.999) 1.730 12.472 ( 15.587 -15.587 -15.587) 26.998 12.765 ( 5.312 -5.312 -5.312) 9.201 12.765 ( 5.312 -5.312 -5.312) 9.201 13.483 ( -0.302 0.302 0.302) 0.524 13.483 ( -0.302 0.302 0.302) 0.524 13.568 ( -3.447 3.447 3.447) 5.971 13.786 ( 0.440 -0.440 -0.440) 0.763 13.786 ( 0.440 -0.440 -0.440) 0.763 14.641 ( 2.110 -2.110 -2.110) 3.655 14.813 ( -3.403 3.403 3.403) 5.895 18.205 ( -0.467 0.467 0.467) 0.808 18.205 ( -0.467 0.467 0.467) 0.808 18.269 ( -0.715 0.715 0.715) 1.239 18.269 ( -0.715 0.715 0.715) 1.239 18.329 ( -4.069 4.069 4.069) 7.048 20.700 ( 0.165 -0.165 -0.165) 0.285 20.978 ( -0.792 0.792 0.792) 1.372 21.371 ( 0.846 -0.846 -0.846) 1.465 ======================= Grid point 2 (3/47) ======================= q-point: ( 0.20 0.00 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 7.40e-04 7.40e-04 7.40e-04 7.40e-04 3.34e-04 3.34e-04 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 116 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.335 ( -18.248 18.248 18.248) 31.607 1.335 ( -18.248 18.248 18.248) 31.607 2.855 ( -37.047 37.047 37.047) 64.168 4.100 ( 7.221 -7.221 -7.221) 12.507 4.100 ( 7.221 -7.221 -7.221) 12.507 4.449 ( -1.559 1.559 1.559) 2.700 5.448 ( 1.248 -1.248 -1.248) 2.162 5.448 ( 1.248 -1.248 -1.248) 2.162 6.086 ( 4.096 -4.096 -4.096) 7.095 6.489 ( -17.480 17.480 17.480) 30.277 6.729 ( -13.960 13.960 13.960) 24.179 6.729 ( -13.960 13.960 13.960) 24.179 8.911 ( -2.193 2.193 2.193) 3.799 8.911 ( -2.193 2.193 2.193) 3.799 9.136 ( -8.568 8.568 8.568) 14.839 9.295 ( -11.403 11.403 11.403) 19.750 9.295 ( -11.403 11.403 11.403) 19.750 9.795 ( -2.959 2.959 2.959) 5.125 9.795 ( -2.959 2.959 2.959) 5.125 11.409 ( 5.017 -5.017 -5.017) 8.689 11.409 ( 5.017 -5.017 -5.017) 8.689 11.543 ( 2.317 -2.317 -2.317) 4.014 11.683 ( -0.817 0.817 0.817) 1.416 11.683 ( -0.817 0.817 0.817) 1.416 11.813 ( 21.487 -21.487 -21.487) 37.217 12.565 ( 5.365 -5.365 -5.365) 9.292 12.565 ( 5.365 -5.365 -5.365) 9.292 13.442 ( 2.710 -2.710 -2.710) 4.694 13.442 ( 2.710 -2.710 -2.710) 4.694 13.620 ( 0.740 -0.740 -0.740) 1.282 13.782 ( -0.169 0.169 0.169) 0.292 13.782 ( -0.169 0.169 0.169) 0.292 14.504 ( 4.591 -4.591 -4.591) 7.951 15.014 ( -6.966 6.966 6.966) 12.065 18.228 ( -0.840 0.840 0.840) 1.455 18.228 ( -0.840 0.840 0.840) 1.455 18.301 ( -1.038 1.038 1.038) 1.798 18.301 ( -1.038 1.038 1.038) 1.798 18.526 ( -6.973 6.973 6.973) 12.077 20.670 ( 1.979 -1.979 -1.979) 3.428 21.008 ( -0.942 0.942 0.942) 1.631 21.352 ( -0.029 0.029 0.029) 0.051 ======================= Grid point 3 (4/47) ======================= q-point: ( 0.30 0.00 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 7.40e-04 7.40e-04 7.40e-04 7.40e-04 3.34e-04 3.34e-04 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 110 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.948 ( -16.794 16.794 16.794) 29.088 1.948 ( -16.794 16.794 16.794) 29.088 3.805 ( 9.548 -9.548 -9.548) 16.537 3.805 ( 9.548 -9.548 -9.548) 16.537 4.015 ( -28.431 28.431 28.431) 49.244 4.493 ( -1.065 1.065 1.065) 1.845 5.381 ( 2.325 -2.325 -2.325) 4.026 5.381 ( 2.325 -2.325 -2.325) 4.026 5.950 ( 3.498 -3.498 -3.498) 6.059 7.201 ( -22.964 22.964 22.964) 39.775 7.314 ( -18.881 18.881 18.881) 32.703 7.314 ( -18.881 18.881 18.881) 32.703 8.976 ( -1.196 1.196 1.196) 2.071 8.976 ( -1.196 1.196 1.196) 2.071 9.445 ( -8.612 8.612 8.612) 14.917 9.614 ( -3.394 3.394 3.394) 5.879 9.614 ( -3.394 3.394 3.394) 5.879 9.966 ( -8.985 8.985 8.985) 15.563 9.966 ( -8.985 8.985 8.985) 15.563 10.995 ( 25.110 -25.110 -25.110) 43.491 11.208 ( 5.782 -5.782 -5.782) 10.015 11.208 ( 5.782 -5.782 -5.782) 10.015 11.449 ( 2.964 -2.964 -2.964) 5.134 11.672 ( 1.836 -1.836 -1.836) 3.181 11.672 ( 1.836 -1.836 -1.836) 3.181 12.430 ( 2.189 -2.189 -2.189) 3.791 12.430 ( 2.189 -2.189 -2.189) 3.791 13.319 ( 3.782 -3.782 -3.782) 6.551 13.319 ( 3.782 -3.782 -3.782) 6.551 13.521 ( 4.496 -4.496 -4.496) 7.787 13.783 ( 0.233 -0.233 -0.233) 0.404 13.783 ( 0.233 -0.233 -0.233) 0.404 14.370 ( 2.805 -2.805 -2.805) 4.859 15.254 ( -6.353 6.353 6.353) 11.003 18.260 ( -0.921 0.921 0.921) 1.595 18.260 ( -0.921 0.921 0.921) 1.595 18.336 ( -0.918 0.918 0.918) 1.590 18.336 ( -0.918 0.918 0.918) 1.590 18.797 ( -8.230 8.230 8.230) 14.255 20.543 ( 5.201 -5.201 -5.201) 9.008 21.050 ( -1.440 1.440 1.440) 2.494 21.378 ( -1.253 1.253 1.253) 2.170 ======================= Grid point 4 (5/47) ======================= q-point: ( 0.40 0.00 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 7.40e-04 7.40e-04 7.40e-04 7.40e-04 3.34e-04 3.34e-04 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 116 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.504 ( -14.987 14.987 14.987) 25.958 2.504 ( -14.987 14.987 14.987) 25.958 3.439 ( 11.357 -11.357 -11.357) 19.670 3.439 ( 11.357 -11.357 -11.357) 19.670 4.483 ( -0.402 0.402 0.402) 0.696 4.830 ( -15.567 15.567 15.567) 26.962 5.307 ( 1.662 -1.662 -1.662) 2.878 5.307 ( 1.662 -1.662 -1.662) 2.878 5.853 ( 1.941 -1.941 -1.941) 3.362 8.000 ( -19.646 19.646 19.646) 34.029 8.000 ( -19.646 19.646 19.646) 34.029 8.070 ( -26.336 26.336 26.336) 45.614 8.951 ( 3.780 -3.780 -3.780) 6.547 8.951 ( 3.780 -3.780 -3.780) 6.547 9.541 ( 5.009 -5.009 -5.009) 8.675 9.541 ( 5.009 -5.009 -5.009) 8.675 9.703 ( -5.642 5.642 5.642) 9.773 10.077 ( 27.144 -27.144 -27.144) 47.015 10.342 ( -9.619 9.619 9.619) 16.660 10.342 ( -9.619 9.619 9.619) 16.660 11.075 ( 0.785 -0.785 -0.785) 1.360 11.075 ( 0.785 -0.785 -0.785) 1.360 11.351 ( 2.374 -2.374 -2.374) 4.112 11.544 ( 5.280 -5.280 -5.280) 9.145 11.544 ( 5.280 -5.280 -5.280) 9.145 12.394 ( 0.285 -0.285 -0.285) 0.493 12.394 ( 0.285 -0.285 -0.285) 0.493 13.210 ( 2.152 -2.152 -2.152) 3.728 13.210 ( 2.152 -2.152 -2.152) 3.728 13.355 ( 4.182 -4.182 -4.182) 7.243 13.766 ( 0.615 -0.615 -0.615) 1.066 13.766 ( 0.615 -0.615 -0.615) 1.066 14.307 ( 0.961 -0.961 -0.961) 1.665 15.434 ( -3.726 3.726 3.726) 6.454 18.288 ( -0.611 0.611 0.611) 1.058 18.288 ( -0.611 0.611 0.611) 1.058 18.361 ( -0.507 0.507 0.507) 0.878 18.361 ( -0.507 0.507 0.507) 0.878 19.071 ( -6.817 6.817 6.817) 11.807 20.340 ( 5.618 -5.618 -5.618) 9.731 21.099 ( -1.205 1.205 1.205) 2.088 21.421 ( -1.043 1.043 1.043) 1.806 ======================= Grid point 5 (6/47) ======================= q-point: (-0.50 0.00 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 7.40e-04 7.40e-04 7.40e-04 7.40e-04 3.34e-04 3.34e-04 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 58 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.943 ( 0.000 -0.000 -0.000) 0.000 2.943 ( 0.000 -0.000 -0.000) 0.000 3.064 ( -0.000 0.000 0.000) 0.000 3.064 ( -0.000 0.000 0.000) 0.000 4.485 ( -0.000 0.000 0.000) 0.000 5.110 ( -0.000 0.000 0.000) 0.000 5.276 ( -0.000 0.000 0.000) 0.000 5.276 ( -0.000 0.000 0.000) 0.000 5.819 ( -0.000 0.000 0.000) 0.000 8.608 ( 0.000 -0.000 -0.000) 0.000 8.608 ( 0.000 -0.000 -0.000) 0.000 8.640 ( -0.000 0.000 0.000) 0.000 8.640 ( -0.000 0.000 0.000) 0.000 8.860 ( 0.000 -0.000 -0.000) 0.000 9.273 ( -0.000 0.000 0.000) 0.000 9.431 ( -0.000 0.000 0.000) 0.000 9.431 ( -0.000 0.000 0.000) 0.000 9.807 ( -0.000 0.000 0.000) 0.000 10.516 ( -0.000 0.000 0.000) 0.000 10.516 ( -0.000 0.000 0.000) 0.000 11.122 ( 0.000 -0.000 -0.000) 0.000 11.122 ( 0.000 -0.000 -0.000) 0.000 11.305 ( -0.000 0.000 0.000) 0.000 11.392 ( -0.000 0.000 0.000) 0.000 11.392 ( -0.000 0.000 0.000) 0.000 12.391 ( -0.000 0.000 0.000) 0.000 12.391 ( -0.000 0.000 0.000) 0.000 13.174 ( -0.000 0.000 0.000) 0.000 13.174 ( -0.000 0.000 0.000) 0.000 13.276 ( -0.000 0.000 0.000) 0.000 13.753 ( -0.000 0.000 0.000) 0.000 13.753 ( -0.000 0.000 0.000) 0.000 14.292 ( -0.000 0.000 0.000) 0.000 15.501 ( -0.000 0.000 0.000) 0.000 18.299 ( -0.000 0.000 0.000) 0.000 18.299 ( -0.000 0.000 0.000) 0.000 18.370 ( -0.000 0.000 0.000) 0.000 18.370 ( -0.000 0.000 0.000) 0.000 19.207 ( -0.000 0.000 0.000) 0.000 20.224 ( -0.000 0.000 0.000) 0.000 21.122 ( -0.000 0.000 0.000) 0.000 21.441 ( -0.000 0.000 0.000) 0.000 ======================= Grid point 12 (7/47) ======================= q-point: ( 0.10 0.10 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 7.40e-04 7.40e-04 7.40e-04 7.40e-04 3.34e-04 3.34e-04 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 99 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.010 ( 0.000 -0.000 42.472) 42.472 1.010 ( 0.000 -0.000 42.472) 42.472 1.450 ( 0.000 -0.000 61.492) 61.492 4.306 ( -0.000 0.000 -4.613) 4.613 4.314 ( -0.000 0.000 -4.647) 4.647 4.314 ( -0.000 0.000 -4.647) 4.647 5.519 ( 0.000 -0.000 6.392) 6.392 5.519 ( 0.000 -0.000 6.392) 6.392 5.956 ( 0.000 -0.000 10.572) 10.572 6.304 ( 0.000 -0.000 3.570) 3.570 6.304 ( 0.000 -0.000 3.570) 3.570 6.394 ( 0.000 -0.000 10.244) 10.244 8.784 ( 0.000 -0.000 0.250) 0.250 8.881 ( 0.000 -0.000 1.787) 1.787 8.954 ( 0.000 -0.000 14.108) 14.108 8.954 ( 0.000 -0.000 14.108) 14.108 9.072 ( 0.000 -0.000 17.755) 17.755 9.616 ( -0.000 0.000 -3.969) 3.969 9.811 ( 0.000 -0.000 11.620) 11.620 11.531 ( -0.000 0.000 -4.934) 4.934 11.531 ( -0.000 0.000 -4.934) 4.934 11.618 ( -0.000 0.000 -0.327) 0.327 11.618 ( -0.000 0.000 -0.327) 0.327 11.680 ( 0.000 -0.000 4.505) 4.505 12.628 ( -0.000 0.000 -15.385) 15.385 12.628 ( -0.000 0.000 -15.385) 15.385 12.695 ( -0.000 0.000 -8.099) 8.099 13.242 ( -0.000 0.000 -17.660) 17.660 13.655 ( 0.000 -0.000 11.592) 11.592 13.655 ( 0.000 -0.000 11.592) 11.592 13.749 ( -0.000 0.000 -4.164) 4.164 13.786 ( -0.000 0.000 -1.866) 1.866 14.629 ( -0.000 0.000 -0.943) 0.943 14.758 ( -0.000 0.000 -2.693) 2.693 18.202 ( 0.000 -0.000 0.557) 0.557 18.202 ( 0.000 -0.000 0.557) 0.557 18.268 ( 0.000 -0.000 0.867) 0.867 18.268 ( 0.000 -0.000 0.867) 0.867 18.375 ( 0.000 -0.000 9.975) 9.975 20.704 ( 0.000 -0.000 0.336) 0.336 20.978 ( 0.000 -0.000 0.676) 0.676 21.362 ( -0.000 0.000 -1.925) 1.925 ======================= Grid point 13 (8/47) ======================= q-point: ( 0.20 0.10 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 7.40e-04 7.40e-04 7.40e-04 7.40e-04 3.34e-04 3.34e-04 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 275 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.382 ( 2.152 -2.152 41.018) 41.131 1.548 ( -4.522 4.522 38.601) 39.127 2.575 ( -28.346 28.346 49.152) 63.426 4.158 ( 5.138 -5.138 -5.886) 9.351 4.189 ( 5.087 -5.087 -6.429) 9.648 4.350 ( -4.714 4.714 -4.016) 7.783 5.557 ( 3.037 -3.037 5.204) 6.747 5.570 ( 3.968 -3.968 9.524) 11.054 6.122 ( -8.988 8.988 1.763) 12.832 6.222 ( 7.702 -7.702 4.163) 11.661 6.602 ( -13.932 13.932 17.336) 26.243 6.731 ( -11.490 11.490 19.501) 25.383 8.842 ( -3.122 3.122 -0.076) 4.415 8.967 ( -6.615 6.615 2.195) 9.610 9.080 ( 3.893 -3.893 16.244) 17.152 9.203 ( -4.723 4.723 16.495) 17.796 9.409 ( -5.911 5.911 25.710) 27.035 9.610 ( -4.179 4.179 -5.365) 7.982 9.952 ( 0.811 -0.811 13.023) 13.073 11.411 ( 3.246 -3.246 -10.732) 11.673 11.418 ( 2.425 -2.425 -9.541) 10.138 11.580 ( 2.450 -2.450 -0.951) 3.593 11.601 ( 0.194 -0.194 -1.793) 1.814 11.755 ( -0.463 0.463 6.550) 6.583 12.128 ( 19.830 -19.830 -12.654) 30.766 12.450 ( 0.559 -0.559 -12.389) 12.414 12.636 ( 1.228 -1.228 -9.173) 9.336 13.094 ( -6.609 6.609 -22.798) 24.639 13.616 ( 5.134 -5.134 -1.833) 7.489 13.738 ( 1.934 -1.934 1.988) 3.381 13.766 ( 0.612 -0.612 3.421) 3.529 13.807 ( -0.849 0.849 6.126) 6.242 14.601 ( 4.675 -4.675 -1.803) 6.853 14.816 ( -9.926 9.926 -2.199) 14.209 18.218 ( -0.594 0.594 0.905) 1.235 18.230 ( -1.098 1.098 1.130) 1.921 18.281 ( -0.610 0.610 0.614) 1.059 18.286 ( -0.675 0.675 0.799) 1.245 18.543 ( -2.424 2.424 13.448) 13.878 20.704 ( 0.978 -0.978 0.623) 1.517 20.983 ( -0.703 0.703 -1.636) 1.914 21.340 ( -0.057 0.057 -1.023) 1.026 ======================= Grid point 14 (9/47) ======================= q-point: ( 0.30 0.10 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 7.40e-04 7.40e-04 7.40e-04 7.40e-04 3.34e-04 3.34e-04 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 280 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.874 ( -5.667 5.667 34.297) 35.221 2.091 ( -5.873 5.873 33.198) 34.221 3.733 ( -26.801 26.801 35.991) 52.268 3.935 ( 9.253 -9.253 -8.258) 15.473 3.942 ( 8.377 -8.377 -3.703) 12.412 4.415 ( -4.251 4.251 -3.439) 6.926 5.504 ( 5.147 -5.147 2.908) 7.838 5.537 ( 8.394 -8.394 10.710) 15.988 6.087 ( 7.960 -7.960 4.797) 12.237 6.505 ( -25.035 25.035 -4.333) 35.668 7.247 ( -17.501 17.501 27.926) 37.315 7.331 ( -15.365 15.365 27.861) 35.333 8.891 ( -1.829 1.829 -2.181) 3.383 9.159 ( 5.006 -5.006 14.611) 16.235 9.216 ( -12.042 12.042 -0.498) 17.037 9.452 ( -3.797 3.797 3.715) 6.530 9.739 ( -9.418 9.418 4.767) 14.146 9.840 ( -1.698 1.698 22.161) 22.291 10.081 ( -1.096 1.096 14.512) 14.595 11.083 ( 9.924 -9.924 -21.523) 25.695 11.213 ( 3.485 -3.485 -12.049) 13.018 11.482 ( 14.536 -14.536 -3.589) 20.868 11.490 ( 3.449 -3.449 -2.343) 5.411 11.611 ( 5.904 -5.904 -5.738) 10.131 11.824 ( 2.187 -2.187 7.316) 7.943 12.342 ( -0.717 0.717 -5.935) 6.021 12.497 ( 2.253 -2.253 -5.201) 6.099 12.973 ( -6.665 6.665 -25.282) 26.982 13.450 ( 5.642 -5.642 -4.260) 9.046 13.696 ( 1.384 -1.384 -0.493) 2.018 13.762 ( 3.682 -3.682 3.067) 6.044 13.861 ( 1.739 -1.739 4.810) 5.402 14.452 ( 5.436 -5.436 -0.916) 7.742 15.060 ( -11.644 11.644 -1.964) 16.583 18.247 ( -0.921 0.921 0.862) 1.561 18.265 ( -0.388 0.388 1.637) 1.727 18.312 ( -1.711 1.711 -0.188) 2.427 18.315 ( -1.017 1.017 0.622) 1.568 18.789 ( -4.209 4.209 14.903) 16.048 20.636 ( 5.244 -5.244 -0.958) 7.478 20.987 ( -2.700 2.700 -3.383) 5.101 21.354 ( -1.300 1.300 0.534) 1.914 ======================= Grid point 15 (10/47) ======================= q-point: ( 0.40 0.10 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 7.40e-04 7.40e-04 7.40e-04 7.40e-04 3.34e-04 3.34e-04 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 275 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.411 ( -8.235 8.235 29.336) 31.563 2.585 ( -6.263 6.263 27.227) 28.631 3.575 ( 12.139 -12.139 -10.316) 20.029 3.681 ( 12.192 -12.192 0.218) 17.244 4.425 ( -3.902 3.902 -1.516) 5.723 4.632 ( -17.312 17.312 18.049) 30.417 5.408 ( 4.949 -4.949 1.691) 7.200 5.467 ( 8.223 -8.223 11.771) 16.546 5.978 ( 6.897 -6.897 6.667) 11.814 7.145 ( -33.443 33.443 -4.930) 47.552 8.029 ( -19.122 19.122 31.993) 41.891 8.049 ( -15.727 15.727 31.111) 38.243 8.828 ( 1.520 -1.520 -12.610) 12.792 9.155 ( 7.225 -7.225 5.948) 11.823 9.366 ( -4.182 4.182 -7.969) 9.924 9.597 ( -8.059 8.059 2.694) 11.711 9.799 ( 10.909 -10.909 -2.149) 15.576 10.092 ( -11.892 11.892 7.877) 18.571 10.280 ( 7.976 -7.976 -6.277) 12.909 10.623 ( 10.720 -10.720 14.945) 21.288 11.033 ( 0.692 -0.692 -8.039) 8.099 11.165 ( 6.714 -6.714 0.331) 9.501 11.377 ( 3.178 -3.178 -3.214) 5.526 11.464 ( 2.296 -2.296 -9.477) 10.018 11.796 ( 7.475 -7.475 6.553) 12.438 12.334 ( -1.752 1.752 -1.507) 2.899 12.427 ( 0.891 -0.891 -1.300) 1.810 12.829 ( -7.212 7.212 -25.677) 27.629 13.281 ( 4.086 -4.086 -4.097) 7.083 13.666 ( 8.362 -8.362 9.744) 15.323 13.691 ( -2.151 2.151 -5.156) 5.986 13.842 ( 3.155 -3.155 2.089) 4.927 14.353 ( 2.986 -2.986 0.843) 4.307 15.276 ( -9.318 9.318 -3.849) 13.728 18.276 ( -0.871 0.871 0.227) 1.252 18.287 ( -0.208 0.208 0.976) 1.020 18.346 ( -0.920 0.920 0.682) 1.469 18.346 ( -1.375 1.375 -0.474) 2.002 19.064 ( -4.251 4.251 14.001) 15.237 20.454 ( 7.654 -7.654 -2.521) 11.114 21.028 ( -3.649 3.649 -3.209) 6.077 21.397 ( -1.599 1.599 0.310) 2.282 ======================= Grid point 16 (11/47) ======================= q-point: ( 0.50 0.10 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 7.40e-04 7.40e-04 7.40e-04 7.40e-04 3.34e-04 3.34e-04 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 280 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.925 ( -8.101 8.101 25.625) 28.070 3.004 ( -4.124 4.124 18.213) 19.124 3.145 ( 11.748 -11.748 -9.924) 19.352 3.375 ( 16.461 -16.461 4.476) 23.706 4.444 ( -1.778 1.778 -3.334) 4.176 5.040 ( -5.942 5.942 1.914) 8.619 5.330 ( 3.012 -3.012 1.392) 4.481 5.448 ( 6.694 -6.694 14.676) 17.464 5.927 ( 5.325 -5.325 9.175) 11.870 7.886 ( -33.748 33.748 -5.456) 48.038 8.476 ( 7.554 -7.554 -28.223) 30.177 8.725 ( -11.002 11.002 27.155) 31.296 8.786 ( 8.503 -8.503 -13.838) 18.332 8.861 ( -11.250 11.250 17.698) 23.798 9.394 ( -3.739 3.739 1.512) 5.500 9.507 ( 9.755 -9.755 1.924) 13.930 9.747 ( 23.384 -23.384 0.756) 33.078 9.771 ( -3.686 3.686 0.337) 5.224 10.398 ( -8.861 8.861 0.894) 12.564 10.630 ( 7.483 -7.483 4.932) 11.676 11.026 ( -4.832 4.832 -1.718) 7.046 11.134 ( 2.545 -2.545 -3.417) 4.963 11.282 ( 1.733 -1.733 -3.027) 3.894 11.409 ( -3.447 3.447 9.829) 10.971 11.634 ( 11.652 -11.652 5.507) 17.374 12.366 ( -1.567 1.567 -0.004) 2.217 12.391 ( 1.065 -1.065 -2.148) 2.623 12.758 ( -10.542 10.542 -20.217) 25.120 13.182 ( 1.248 -1.248 -2.306) 2.904 13.564 ( 4.347 -4.347 1.177) 6.259 13.747 ( 0.203 -0.203 8.687) 8.692 13.779 ( 2.608 -2.608 -0.447) 3.715 14.321 ( 1.431 -1.431 1.881) 2.763 15.387 ( -5.660 5.660 -7.403) 10.904 18.290 ( -0.504 0.504 -0.516) 0.879 18.296 ( -0.123 0.123 -0.103) 0.202 18.361 ( -0.505 0.505 -0.694) 0.996 18.370 ( -0.388 0.388 0.744) 0.924 19.260 ( 0.203 -0.203 8.597) 8.602 20.287 ( 4.294 -4.294 1.286) 6.208 21.063 ( -2.717 2.717 -4.104) 5.623 21.425 ( -0.939 0.939 -0.845) 1.574 ======================= Grid point 17 (12/47) ======================= q-point: (-0.40 0.10 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 7.40e-04 7.40e-04 7.40e-04 7.40e-04 3.34e-04 3.34e-04 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 275 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.619 ( 15.947 -15.947 -14.127) 26.612 2.997 ( 21.344 -21.344 8.416) 31.337 3.385 ( -7.247 7.247 13.983) 17.337 3.396 ( -7.403 7.403 21.720) 24.112 4.442 ( -1.584 1.584 -3.874) 4.475 4.954 ( 8.439 -8.439 -11.788) 16.775 5.308 ( 0.378 -0.378 1.669) 1.753 5.479 ( 6.013 -6.013 16.529) 18.588 5.945 ( 3.668 -3.668 11.741) 12.835 7.878 ( 11.143 -11.143 -34.271) 37.721 7.976 ( 16.461 -16.461 -41.308) 47.416 8.541 ( -23.616 23.616 -3.974) 33.634 8.874 ( 30.333 -30.333 4.521) 43.136 9.076 ( -0.499 0.499 10.214) 10.239 9.458 ( 3.581 -3.581 3.263) 6.024 9.637 ( -6.289 6.289 16.179) 18.462 9.749 ( 3.316 -3.316 -4.102) 6.231 9.825 ( -18.674 18.674 25.010) 36.372 10.397 ( 9.254 -9.254 -8.252) 15.471 10.499 ( 0.407 -0.407 -1.879) 1.965 11.041 ( -0.914 0.914 -1.994) 2.376 11.116 ( 1.555 -1.555 -0.495) 2.254 11.238 ( -4.926 4.926 -2.917) 7.552 11.493 ( 3.519 -3.519 5.400) 7.343 11.671 ( -1.762 1.762 16.470) 16.658 12.331 ( -0.259 0.259 -5.837) 5.848 12.408 ( -1.377 1.377 1.384) 2.389 12.857 ( -12.754 12.754 -10.375) 20.807 13.156 ( -0.684 0.684 -1.445) 1.739 13.519 ( 0.113 -0.113 0.725) 0.742 13.730 ( 0.266 -0.266 -1.736) 1.776 13.858 ( 2.092 -2.092 13.556) 13.875 14.328 ( 0.403 -0.403 3.355) 3.403 15.363 ( -1.780 1.780 -11.616) 11.885 18.287 ( 0.051 -0.051 -0.816) 0.819 18.290 ( 0.089 -0.089 -0.915) 0.924 18.353 ( 0.341 -0.341 -0.979) 1.092 18.378 ( 0.395 -0.395 0.483) 0.738 19.209 ( 7.961 -7.961 0.208) 11.260 20.332 ( -2.475 2.475 8.672) 9.352 21.053 ( -1.464 1.464 -5.705) 6.069 21.419 ( 0.133 -0.133 -1.821) 1.831 ======================= Grid point 18 (13/47) ======================= q-point: (-0.30 0.10 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 7.40e-04 7.40e-04 7.40e-04 7.40e-04 3.34e-04 3.34e-04 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 280 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.058 ( 17.503 -17.503 -15.011) 28.950 2.556 ( 25.695 -25.695 10.224) 37.749 3.692 ( -8.092 8.092 8.208) 14.083 3.792 ( -6.247 6.247 18.370) 20.385 4.338 ( 18.589 -18.589 -16.298) 30.930 4.462 ( 4.242 -4.242 -9.865) 11.546 5.346 ( -1.637 1.637 1.920) 3.007 5.558 ( 4.914 -4.914 18.234) 19.514 6.026 ( 2.222 -2.222 13.749) 14.104 7.127 ( 14.287 -14.287 -39.698) 44.544 7.215 ( 11.115 -11.115 -32.900) 36.462 8.139 ( 34.786 -34.786 3.834) 49.344 8.889 ( -8.353 8.353 -0.839) 11.842 9.106 ( 3.597 -3.597 4.411) 6.733 9.424 ( 0.223 -0.223 -4.151) 4.163 9.533 ( 7.975 -7.975 -7.595) 13.598 9.898 ( 1.892 -1.892 13.712) 13.971 9.948 ( 8.253 -8.253 -14.113) 18.314 10.279 ( 14.865 -14.865 -2.887) 21.220 10.668 ( -21.647 21.647 18.035) 35.531 11.119 ( -4.839 4.839 1.393) 6.984 11.173 ( -7.541 7.541 8.471) 13.619 11.380 ( -6.016 6.016 0.345) 8.515 11.546 ( -2.692 2.692 1.271) 4.014 11.819 ( 2.199 -2.199 9.906) 10.383 12.281 ( -2.523 2.523 -7.503) 8.308 12.470 ( -1.850 1.850 3.619) 4.466 13.078 ( -12.571 12.571 -3.958) 18.213 13.180 ( -3.246 3.246 -2.255) 5.115 13.574 ( -3.080 3.080 1.773) 4.703 13.726 ( -1.410 1.410 -1.596) 2.555 13.931 ( 4.520 -4.520 11.135) 12.839 14.396 ( -0.660 0.660 8.586) 8.636 15.209 ( 1.230 -1.230 -15.296) 15.394 18.271 ( 0.602 -0.602 -0.674) 1.086 18.273 ( 0.491 -0.491 -0.824) 1.078 18.325 ( 0.806 -0.806 -1.491) 1.877 18.363 ( 1.134 -1.134 0.059) 1.605 18.962 ( 10.789 -10.789 -2.614) 15.480 20.530 ( -3.619 3.619 10.035) 11.265 21.009 ( -1.164 1.164 -6.284) 6.496 21.381 ( 0.914 -0.914 -2.153) 2.512 ======================= Grid point 19 (14/47) ======================= q-point: (-0.20 0.10 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 7.40e-04 7.40e-04 7.40e-04 7.40e-04 3.34e-04 3.34e-04 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 275 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.467 ( 19.083 -19.083 -12.472) 29.730 2.040 ( 28.712 -28.712 9.835) 41.779 3.393 ( 37.023 -37.023 -20.059) 56.070 3.955 ( -8.571 8.571 3.498) 12.616 4.108 ( -4.483 4.483 14.043) 15.408 4.388 ( -1.394 1.394 -8.498) 8.724 5.411 ( -1.846 1.846 1.295) 2.915 5.647 ( 5.874 -5.874 16.750) 18.697 6.151 ( 1.341 -1.341 14.279) 14.404 6.437 ( 9.408 -9.408 -29.390) 32.261 6.644 ( 7.783 -7.783 -25.332) 27.620 7.391 ( 31.890 -31.890 2.686) 45.179 8.963 ( 1.956 -1.956 3.767) 4.673 9.045 ( 5.145 -5.145 3.297) 7.988 9.237 ( 9.186 -9.186 -7.237) 14.871 9.252 ( 6.032 -6.032 -12.530) 15.158 9.706 ( 1.570 -1.570 -5.848) 6.256 9.732 ( 20.094 -20.094 1.862) 28.479 9.989 ( 6.553 -6.553 1.690) 9.420 11.223 ( -14.760 14.760 2.325) 21.003 11.303 ( -7.265 7.265 2.098) 10.487 11.504 ( -3.739 3.739 1.474) 5.489 11.599 ( -1.928 1.928 -1.865) 3.304 11.607 ( -13.294 13.294 14.993) 24.047 11.842 ( 0.907 -0.907 8.316) 8.414 12.292 ( -6.988 6.988 -9.007) 13.371 12.594 ( -4.089 4.089 5.601) 8.051 13.246 ( -5.062 5.062 -3.541) 7.986 13.314 ( -9.656 9.656 -1.367) 13.724 13.673 ( -2.978 2.978 1.958) 4.644 13.749 ( -1.527 1.527 -0.589) 2.238 13.898 ( 6.051 -6.051 4.583) 9.707 14.554 ( -0.814 0.814 14.418) 14.464 14.970 ( 2.472 -2.472 -17.248) 17.599 18.246 ( 0.938 -0.938 -0.320) 1.365 18.251 ( 1.094 -1.094 0.443) 1.610 18.285 ( 0.619 -0.619 -2.232) 2.398 18.329 ( 1.540 -1.540 -0.189) 2.186 18.684 ( 10.275 -10.275 -1.947) 14.661 20.678 ( -0.876 0.876 5.143) 5.291 20.983 ( -1.594 1.594 -3.199) 3.914 21.341 ( 0.306 -0.306 -1.433) 1.496 ======================= Grid point 20 (15/47) ======================= q-point: (-0.10 0.10 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 7.40e-04 7.40e-04 7.40e-04 7.40e-04 3.34e-04 3.34e-04 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 170 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.919 ( 20.133 -20.133 0.000) 28.473 1.428 ( 29.961 -29.961 0.000) 42.371 2.273 ( 45.577 -45.577 0.000) 64.455 4.167 ( -7.682 7.682 0.000) 10.864 4.311 ( -2.352 2.352 0.000) 3.326 4.330 ( -1.760 1.760 0.000) 2.489 5.444 ( -0.321 0.321 0.000) 0.454 5.607 ( 6.784 -6.784 0.000) 9.593 6.075 ( 6.127 -6.127 0.000) 8.665 6.256 ( 0.796 -0.796 0.000) 1.126 6.328 ( 2.767 -2.767 0.000) 3.914 6.755 ( 23.221 -23.221 0.000) 32.840 8.917 ( 4.741 -4.741 0.000) 6.705 8.953 ( 4.971 -4.971 0.000) 7.031 8.978 ( 7.860 -7.860 0.000) 11.116 8.999 ( 5.840 -5.840 0.000) 8.259 9.277 ( 17.814 -17.814 0.000) 25.192 9.665 ( -0.065 0.065 0.000) 0.092 9.849 ( 6.636 -6.636 0.000) 9.385 11.461 ( -4.982 4.982 0.000) 7.045 11.476 ( -6.271 6.271 0.000) 8.869 11.584 ( -2.088 2.088 0.000) 2.954 11.610 ( -0.776 0.776 0.000) 1.098 11.701 ( 2.554 -2.554 0.000) 3.612 12.250 ( -17.020 17.020 0.000) 24.070 12.430 ( -12.091 12.091 0.000) 17.099 12.747 ( -4.744 4.744 0.000) 6.708 13.335 ( -4.766 4.766 0.000) 6.740 13.471 ( -4.259 4.259 0.000) 6.024 13.746 ( -1.894 1.894 0.000) 2.679 13.760 ( 7.666 -7.666 0.000) 10.842 13.777 ( -1.023 1.023 0.000) 1.447 14.716 ( 2.712 -2.712 0.000) 3.835 14.749 ( -1.104 1.104 0.000) 1.561 18.222 ( 0.932 -0.932 0.000) 1.318 18.226 ( 1.425 -1.425 0.000) 2.015 18.260 ( 0.086 -0.086 0.000) 0.121 18.292 ( 1.422 -1.422 0.000) 2.011 18.457 ( 7.966 -7.966 0.000) 11.265 20.705 ( 0.198 -0.198 0.000) 0.280 20.988 ( 0.162 -0.162 0.000) 0.229 21.345 ( -1.221 1.221 0.000) 1.726 ======================= Grid point 23 (16/47) ======================= q-point: ( 0.20 0.20 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 7.40e-04 7.40e-04 7.40e-04 7.40e-04 3.34e-04 3.34e-04 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 102 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.957 ( 0.000 -0.000 38.428) 38.428 1.957 ( 0.000 -0.000 38.428) 38.428 2.833 ( 0.000 -0.000 56.302) 56.302 4.173 ( -0.000 0.000 -7.010) 7.010 4.173 ( -0.000 0.000 -7.010) 7.010 4.222 ( -0.000 0.000 -1.228) 1.228 5.651 ( 0.000 -0.000 2.984) 2.984 5.651 ( 0.000 -0.000 2.984) 2.984 6.307 ( 0.000 -0.000 19.302) 19.302 6.506 ( 0.000 -0.000 15.347) 15.347 6.506 ( 0.000 -0.000 15.347) 15.347 6.726 ( 0.000 -0.000 17.724) 17.724 8.784 ( -0.000 0.000 -0.555) 0.555 8.938 ( 0.000 -0.000 2.914) 2.914 9.375 ( 0.000 -0.000 20.134) 20.134 9.375 ( 0.000 -0.000 20.134) 20.134 9.484 ( -0.000 0.000 -7.064) 7.064 9.647 ( 0.000 -0.000 30.556) 30.556 10.112 ( 0.000 -0.000 11.627) 11.627 11.299 ( -0.000 0.000 -15.321) 15.321 11.299 ( -0.000 0.000 -15.321) 15.321 11.603 ( -0.000 0.000 -1.424) 1.424 11.603 ( -0.000 0.000 -1.424) 1.424 11.834 ( 0.000 -0.000 8.695) 8.695 12.332 ( -0.000 0.000 -7.844) 7.844 12.332 ( -0.000 0.000 -7.844) 7.844 12.436 ( -0.000 0.000 -13.414) 13.414 12.704 ( -0.000 0.000 -27.186) 27.186 13.605 ( -0.000 0.000 -8.095) 8.095 13.691 ( -0.000 0.000 -6.487) 6.487 13.899 ( 0.000 -0.000 8.766) 8.766 13.899 ( 0.000 -0.000 8.766) 8.766 14.609 ( -0.000 0.000 -0.583) 0.583 14.666 ( -0.000 0.000 -4.909) 4.909 18.223 ( 0.000 -0.000 1.008) 1.008 18.223 ( 0.000 -0.000 1.008) 1.008 18.288 ( 0.000 -0.000 0.821) 0.821 18.288 ( 0.000 -0.000 0.821) 0.821 18.696 ( 0.000 -0.000 16.888) 16.888 20.726 ( 0.000 -0.000 1.797) 1.797 20.937 ( -0.000 0.000 -5.260) 5.260 21.334 ( 0.000 -0.000 0.033) 0.033 ======================= Grid point 24 (17/47) ======================= q-point: ( 0.30 0.20 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 7.40e-04 7.40e-04 7.40e-04 7.40e-04 3.34e-04 3.34e-04 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 275 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.327 ( 3.487 -3.487 38.236) 38.553 2.406 ( -1.689 1.689 34.352) 34.435 3.672 ( -16.393 16.393 43.098) 48.938 4.022 ( 5.670 -5.670 -7.446) 10.943 4.057 ( 3.423 -3.423 -3.147) 5.773 4.271 ( -3.567 3.567 -0.819) 5.111 5.625 ( 3.071 -3.071 -0.465) 4.368 5.770 ( -6.428 6.428 3.672) 9.805 6.262 ( 9.207 -9.207 14.725) 19.656 6.462 ( 13.462 -13.462 16.940) 25.484 7.113 ( -19.908 19.908 25.810) 38.195 7.255 ( -17.124 17.124 24.860) 34.706 8.810 ( -2.381 2.381 -3.509) 4.863 9.025 ( -4.972 4.972 2.751) 7.551 9.396 ( -0.539 0.539 -5.888) 5.937 9.503 ( 6.865 -6.865 16.912) 19.500 9.675 ( -5.882 5.882 14.963) 17.120 10.079 ( -1.817 1.817 27.292) 27.412 10.207 ( -0.586 0.586 8.755) 8.794 11.036 ( 5.199 -5.199 -17.432) 18.920 11.089 ( 0.883 -0.883 -16.900) 16.947 11.541 ( 2.912 -2.912 -2.786) 4.972 11.552 ( 1.954 -1.954 -3.259) 4.273 11.922 ( 17.865 -17.865 -6.103) 25.992 11.949 ( 0.169 -0.169 9.991) 9.994 12.280 ( -0.444 0.444 -1.933) 2.032 12.384 ( -2.680 2.680 -15.286) 15.749 12.525 ( -7.136 7.136 -19.755) 22.183 13.467 ( 2.746 -2.746 -9.193) 9.980 13.609 ( -0.956 0.956 -9.077) 9.177 13.940 ( 3.616 -3.616 6.921) 8.605 13.969 ( 1.671 -1.671 5.986) 6.436 14.556 ( 4.021 -4.021 -1.778) 5.958 14.746 ( -10.456 10.456 -3.337) 15.159 18.238 ( -0.524 0.524 0.435) 0.859 18.251 ( -1.477 1.477 0.328) 2.115 18.297 ( 0.049 -0.049 0.975) 0.977 18.305 ( -0.572 0.572 1.054) 1.329 18.922 ( -1.540 1.540 18.443) 18.571 20.736 ( 2.532 -2.532 1.744) 3.984 20.865 ( -1.732 1.732 -7.765) 8.142 21.342 ( -0.372 0.372 0.580) 0.783 ======================= Grid point 25 (18/47) ======================= q-point: ( 0.40 0.20 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 7.40e-04 7.40e-04 7.40e-04 7.40e-04 3.34e-04 3.34e-04 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 282 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.724 ( -0.298 0.298 35.847) 35.849 2.819 ( -2.153 2.153 28.398) 28.561 3.741 ( 10.632 -10.632 -7.820) 16.948 3.938 ( 6.482 -6.482 2.591) 9.526 4.310 ( -3.783 3.783 1.108) 5.464 4.479 ( -14.394 14.394 20.848) 29.138 5.520 ( 4.144 -4.144 -2.127) 6.235 5.901 ( 7.756 -7.756 17.860) 20.959 6.355 ( 12.922 -12.922 18.349) 25.897 6.449 ( -18.456 18.456 2.518) 26.222 7.917 ( -20.678 20.678 29.720) 41.695 7.992 ( -18.486 18.486 28.051) 38.346 8.725 ( 2.585 -2.585 -13.530) 14.015 9.191 ( -5.994 5.994 -0.513) 8.492 9.409 ( 11.218 -11.218 -2.258) 16.024 9.410 ( -6.959 6.959 -2.563) 10.170 9.973 ( -7.676 7.676 7.635) 13.272 10.035 ( 10.044 -10.044 1.162) 14.252 10.383 ( 4.277 -4.277 -0.071) 6.049 10.919 ( -0.685 0.685 -10.013) 10.059 10.939 ( -2.302 2.302 20.044) 20.306 11.420 ( 3.758 -3.758 -3.927) 6.608 11.424 ( 5.049 -5.049 -5.720) 9.149 11.449 ( 15.984 -15.984 -5.010) 23.153 12.025 ( 3.873 -3.873 9.957) 11.364 12.298 ( -7.616 7.616 -19.006) 21.846 12.301 ( -1.055 1.055 1.730) 2.284 12.457 ( -0.956 0.956 -8.808) 8.911 13.287 ( 2.977 -2.977 -9.101) 10.028 13.528 ( -2.563 2.563 -12.268) 12.792 13.931 ( 4.388 -4.388 9.261) 11.147 13.956 ( 3.842 -3.842 2.893) 6.155 14.451 ( 4.030 -4.030 0.856) 5.763 14.958 ( -11.465 11.465 -6.365) 17.418 18.254 ( -0.826 0.826 -0.463) 1.256 18.289 ( -1.520 1.520 -0.222) 2.161 18.307 ( -0.177 0.177 0.422) 0.491 18.337 ( -0.823 0.823 1.346) 1.779 19.182 ( -2.084 2.084 18.150) 18.388 20.598 ( 6.536 -6.536 -3.970) 10.060 20.887 ( -4.034 4.034 -2.948) 6.422 21.361 ( -1.200 1.200 -0.631) 1.811 ======================= Grid point 26 (19/47) ======================= q-point: ( 0.50 0.20 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 7.40e-04 7.40e-04 7.40e-04 7.40e-04 3.34e-04 3.34e-04 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 275 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 3.154 ( -2.547 2.547 31.530) 31.735 3.161 ( -2.356 2.356 21.140) 21.401 3.354 ( 14.430 -14.430 -8.071) 21.944 3.799 ( 11.320 -11.320 8.479) 18.116 4.345 ( -2.079 2.079 -3.747) 4.763 4.907 ( -7.988 7.988 4.278) 12.079 5.403 ( 3.274 -3.274 -2.241) 5.144 5.908 ( 11.568 -11.568 24.668) 29.601 6.298 ( 11.340 -11.340 20.601) 26.107 7.064 ( -30.938 30.938 -1.245) 43.770 8.331 ( 7.724 -7.724 -26.690) 28.838 8.732 ( -18.783 18.783 25.295) 36.681 8.736 ( -14.301 14.301 25.228) 32.334 8.851 ( 16.925 -16.925 -28.532) 37.242 9.306 ( -5.398 5.398 2.366) 7.993 9.619 ( -9.347 9.347 -0.139) 13.219 9.855 ( 11.493 -11.493 12.529) 20.523 10.150 ( 11.486 -11.486 -4.024) 16.735 10.191 ( -8.440 8.440 -2.331) 12.161 10.902 ( -3.239 3.239 -1.671) 4.875 10.968 ( 16.638 -16.638 0.136) 23.530 11.157 ( 5.620 -5.620 -7.789) 11.129 11.298 ( 2.515 -2.515 -3.538) 5.016 11.470 ( -6.549 6.549 21.744) 23.635 11.976 ( 10.031 -10.031 8.503) 16.539 12.268 ( -8.342 8.342 -20.168) 23.366 12.346 ( -0.775 0.775 1.979) 2.262 12.407 ( -0.671 0.671 -0.144) 0.960 13.152 ( 0.286 -0.286 -6.420) 6.433 13.437 ( -3.309 3.309 -14.600) 15.331 13.867 ( 4.956 -4.956 0.114) 7.010 13.986 ( 2.989 -2.989 15.279) 15.853 14.394 ( 2.556 -2.556 2.320) 4.295 15.100 ( -8.931 8.931 -10.870) 16.664 18.266 ( -0.843 0.843 -0.911) 1.500 18.298 ( 0.418 -0.418 -0.032) 0.592 18.328 ( -1.551 1.551 -0.848) 2.352 18.370 ( -0.621 0.621 1.205) 1.491 19.405 ( 0.470 -0.470 14.347) 14.362 20.411 ( 5.051 -5.051 -1.794) 7.366 20.937 ( -2.933 2.933 -3.368) 5.343 21.378 ( -1.570 1.570 -2.130) 3.076 ======================= Grid point 27 (20/47) ======================= q-point: (-0.40 0.20 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 7.40e-04 7.40e-04 7.40e-04 7.40e-04 3.34e-04 3.34e-04 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 282 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.890 ( 17.400 -17.400 -7.589) 25.751 3.424 ( -3.197 3.197 13.008) 13.772 3.551 ( 1.632 -1.632 22.315) 22.434 3.599 ( 12.194 -12.194 15.399) 23.120 4.333 ( -2.084 2.084 -6.589) 7.218 4.956 ( 1.754 -1.754 -7.540) 7.937 5.330 ( 1.128 -1.128 -1.212) 2.003 5.946 ( 11.222 -11.222 27.022) 31.338 6.308 ( 9.654 -9.654 23.062) 26.800 7.700 ( -16.657 16.657 -16.649) 28.846 7.740 ( 11.216 -11.216 -33.371) 36.949 8.050 ( 4.805 -4.805 -26.257) 27.122 9.145 ( -3.001 3.001 8.162) 9.200 9.354 ( -1.174 1.174 12.553) 12.662 9.626 ( -11.314 11.314 17.465) 23.686 9.743 ( 13.357 -13.357 14.231) 23.650 9.746 ( -1.421 1.421 -1.735) 2.655 9.870 ( 3.721 -3.721 9.415) 10.786 10.330 ( -8.682 8.682 -7.297) 14.283 10.561 ( 13.075 -13.075 -8.438) 20.325 10.966 ( 0.353 -0.353 -8.742) 8.756 11.005 ( -6.337 6.337 -0.157) 8.963 11.223 ( 1.969 -1.969 -1.865) 3.351 11.768 ( 13.127 -13.127 5.144) 19.265 11.845 ( -1.862 1.862 20.469) 20.637 12.215 ( -3.057 3.057 -10.623) 11.469 12.389 ( -1.214 1.214 1.635) 2.371 12.504 ( -8.661 8.661 -2.279) 12.458 13.118 ( -1.257 1.257 -2.736) 3.263 13.375 ( -5.164 5.164 -11.227) 13.393 13.753 ( 3.567 -3.567 -1.438) 5.246 14.116 ( 3.081 -3.081 16.165) 16.742 14.393 ( 0.599 -0.599 5.376) 5.442 15.112 ( -5.361 5.361 -15.653) 17.393 18.272 ( -0.544 0.544 -0.823) 1.127 18.281 ( 0.403 -0.403 -0.919) 1.081 18.346 ( -0.574 0.574 -0.473) 0.939 18.389 ( -0.034 0.034 0.727) 0.729 19.427 ( 7.786 -7.786 5.108) 12.138 20.394 ( -1.429 1.429 7.092) 7.374 20.932 ( -1.514 1.514 -6.488) 6.832 21.384 ( -1.106 1.106 -2.315) 2.794 ======================= Grid point 28 (21/47) ======================= q-point: (-0.30 0.20 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 7.40e-04 7.40e-04 7.40e-04 7.40e-04 3.34e-04 3.34e-04 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 275 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.379 ( 19.511 -19.511 -5.645) 28.164 3.250 ( 22.324 -22.324 9.252) 32.899 3.623 ( -4.872 4.872 5.583) 8.868 3.916 ( -3.447 3.447 20.359) 20.934 4.285 ( -2.208 2.208 -10.370) 10.830 4.657 ( 14.775 -14.775 -10.180) 23.243 5.324 ( -1.133 1.133 -0.016) 1.602 6.013 ( 10.284 -10.284 26.968) 30.640 6.381 ( 8.266 -8.266 24.864) 27.475 7.021 ( 16.252 -16.252 -36.818) 43.403 7.086 ( 10.954 -10.954 -32.467) 35.974 8.471 ( -23.795 23.795 -1.736) 33.696 8.938 ( 29.968 -29.968 1.018) 42.393 9.212 ( 1.255 -1.255 2.856) 3.363 9.604 ( 10.914 -10.914 7.773) 17.281 9.646 ( 6.659 -6.659 -3.103) 9.915 10.001 ( 6.607 -6.607 -7.675) 12.091 10.015 ( -4.311 4.311 12.169) 13.611 10.416 ( -2.802 2.802 -4.628) 6.093 10.455 ( -11.102 11.102 11.468) 19.443 10.997 ( -9.778 9.778 -2.875) 14.124 11.104 ( 4.150 -4.150 -0.352) 5.879 11.194 ( -8.303 8.303 -0.878) 11.774 11.590 ( 4.698 -4.698 2.349) 7.047 11.994 ( 3.246 -3.246 8.778) 9.906 12.169 ( -0.897 0.897 -5.145) 5.299 12.443 ( -2.165 2.165 1.195) 3.287 12.743 ( -12.931 12.931 -1.269) 18.332 13.120 ( -0.796 0.796 -1.133) 1.597 13.433 ( -6.949 6.949 -3.869) 10.562 13.691 ( 0.244 -0.244 -1.103) 1.156 14.152 ( 4.850 -4.850 6.160) 9.218 14.527 ( -0.853 0.853 15.715) 15.761 14.992 ( -1.977 1.977 -18.920) 19.125 18.263 ( 0.125 -0.125 -0.914) 0.931 18.271 ( -0.013 0.013 -0.434) 0.435 18.341 ( 0.735 -0.735 -0.174) 1.054 18.387 ( 0.720 -0.720 0.228) 1.043 19.214 ( 11.664 -11.664 0.147) 16.496 20.587 ( -3.760 3.760 12.098) 13.215 20.867 ( -1.641 1.641 -10.053) 10.317 21.373 ( 0.133 -0.133 -1.437) 1.450 ======================= Grid point 29 (22/47) ======================= q-point: (-0.20 0.20 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 7.40e-04 7.40e-04 7.40e-04 7.40e-04 3.34e-04 3.34e-04 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 171 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.872 ( 20.573 -20.573 0.000) 29.094 2.746 ( 25.992 -25.992 0.000) 36.758 3.792 ( -7.069 7.069 0.000) 9.997 4.060 ( 27.502 -27.502 0.000) 38.894 4.184 ( -1.585 1.585 0.000) 2.241 4.217 ( -2.786 2.786 0.000) 3.940 5.369 ( -2.285 2.285 0.000) 3.232 6.001 ( 9.672 -9.672 0.000) 13.679 6.422 ( 10.758 -10.758 0.000) 15.214 6.448 ( 7.324 -7.324 0.000) 10.358 6.566 ( 7.749 -7.749 0.000) 10.958 8.185 ( 34.079 -34.079 0.000) 48.195 8.886 ( -11.712 11.712 0.000) 16.564 9.173 ( 3.540 -3.540 0.000) 5.006 9.386 ( 10.642 -10.642 0.000) 15.049 9.420 ( 9.875 -9.875 0.000) 13.966 9.758 ( 6.423 -6.423 0.000) 9.083 10.098 ( 2.238 -2.238 0.000) 3.165 10.212 ( 17.002 -17.002 0.000) 24.044 10.867 ( -16.230 16.230 0.000) 22.953 11.136 ( -6.816 6.816 0.000) 9.640 11.333 ( -17.079 17.079 0.000) 24.153 11.382 ( -7.146 7.146 0.000) 10.105 11.566 ( -0.378 0.378 0.000) 0.534 11.947 ( 3.966 -3.966 0.000) 5.608 12.152 ( -1.015 1.015 0.000) 1.435 12.523 ( -3.923 3.923 0.000) 5.547 13.041 ( -12.700 12.700 0.000) 17.961 13.143 ( -2.218 2.218 0.000) 3.136 13.571 ( -5.924 5.924 0.000) 8.378 13.706 ( -1.614 1.614 0.000) 2.282 14.064 ( 5.537 -5.537 0.000) 7.831 14.712 ( -0.675 0.675 0.000) 0.955 14.820 ( 0.825 -0.825 0.000) 1.166 18.258 ( -0.106 0.106 0.000) 0.150 18.262 ( 0.554 -0.554 0.000) 0.784 18.309 ( 1.726 -1.726 0.000) 2.440 18.363 ( 1.335 -1.335 0.000) 1.887 18.935 ( 11.818 -11.818 0.000) 16.713 20.729 ( 1.025 -1.025 0.000) 1.450 20.860 ( -5.779 5.779 0.000) 8.173 21.349 ( 0.988 -0.988 0.000) 1.397 ======================= Grid point 34 (23/47) ======================= q-point: ( 0.30 0.30 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 7.40e-04 7.40e-04 7.40e-04 7.40e-04 3.34e-04 3.34e-04 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 99 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.777 ( 0.000 -0.000 31.404) 31.404 2.777 ( 0.000 -0.000 31.404) 31.404 3.996 ( 0.000 -0.000 41.446) 41.446 4.009 ( -0.000 0.000 -6.680) 6.680 4.009 ( -0.000 0.000 -6.680) 6.680 4.292 ( 0.000 -0.000 7.457) 7.457 5.631 ( -0.000 0.000 -4.088) 4.088 5.631 ( -0.000 0.000 -4.088) 4.088 6.862 ( 0.000 -0.000 29.035) 29.035 7.021 ( 0.000 -0.000 27.646) 27.646 7.021 ( 0.000 -0.000 27.646) 27.646 7.188 ( 0.000 -0.000 21.326) 21.326 8.734 ( -0.000 0.000 -4.605) 4.605 9.009 ( 0.000 -0.000 3.028) 3.028 9.309 ( -0.000 0.000 -7.222) 7.222 9.755 ( 0.000 -0.000 7.664) 7.664 9.755 ( 0.000 -0.000 7.664) 7.664 10.213 ( -0.000 0.000 -6.271) 6.271 10.437 ( 0.000 -0.000 35.847) 35.847 10.908 ( -0.000 0.000 -13.230) 13.230 10.908 ( -0.000 0.000 -13.230) 13.230 11.536 ( -0.000 0.000 -4.530) 4.530 11.536 ( -0.000 0.000 -4.530) 4.530 12.068 ( -0.000 0.000 -24.608) 24.608 12.079 ( 0.000 -0.000 12.165) 12.165 12.120 ( -0.000 0.000 -12.348) 12.348 12.276 ( 0.000 -0.000 1.895) 1.895 12.276 ( 0.000 -0.000 1.895) 1.895 13.376 ( -0.000 0.000 -11.489) 11.489 13.461 ( -0.000 0.000 -14.033) 14.033 14.055 ( 0.000 -0.000 4.737) 4.737 14.055 ( 0.000 -0.000 4.737) 4.737 14.563 ( -0.000 0.000 -3.020) 3.020 14.605 ( 0.000 -0.000 0.079) 0.079 18.232 ( -0.000 0.000 -0.451) 0.451 18.232 ( -0.000 0.000 -0.451) 0.451 18.314 ( 0.000 -0.000 1.569) 1.569 18.314 ( 0.000 -0.000 1.569) 1.569 19.129 ( 0.000 -0.000 19.706) 19.706 20.732 ( -0.000 0.000 -11.797) 11.797 20.800 ( 0.000 -0.000 4.736) 4.736 21.341 ( -0.000 0.000 -0.414) 0.414 ======================= Grid point 35 (24/47) ======================= q-point: ( 0.40 0.30 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 7.40e-04 7.40e-04 7.40e-04 7.40e-04 3.34e-04 3.34e-04 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 275 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 3.113 ( 0.025 -0.025 28.490) 28.490 3.115 ( -0.126 0.126 25.709) 25.710 3.863 ( 6.181 -6.181 -5.856) 10.522 3.963 ( -1.736 1.736 -4.377) 5.019 4.371 ( 2.271 -2.271 9.892) 10.400 4.490 ( -6.590 6.590 23.536) 25.314 5.547 ( 2.072 -2.072 -5.319) 6.073 5.734 ( -13.307 13.307 -4.421) 19.331 6.837 ( 18.025 -18.025 32.741) 41.494 6.973 ( 17.229 -17.229 25.550) 35.305 7.789 ( -20.702 20.702 31.954) 43.338 7.858 ( -19.627 19.627 26.141) 38.129 8.634 ( 2.469 -2.469 -12.113) 12.606 9.088 ( -3.820 3.820 2.584) 5.988 9.254 ( -2.501 2.501 -4.630) 5.827 9.572 ( 12.125 -12.125 -17.100) 24.216 9.824 ( -6.199 6.199 -7.759) 11.707 10.114 ( -2.373 2.373 -12.148) 12.603 10.595 ( 11.101 -11.101 9.312) 18.254 10.833 ( -0.439 0.439 -0.128) 0.633 11.048 ( -8.444 8.444 23.569) 26.421 11.425 ( 3.811 -3.811 -7.752) 9.441 11.441 ( 2.571 -2.571 -5.927) 6.953 11.782 ( 10.925 -10.925 -7.381) 17.122 11.918 ( -2.804 2.804 -12.981) 13.573 12.214 ( 1.407 -1.407 12.438) 12.596 12.320 ( -0.613 0.613 4.285) 4.372 12.372 ( -3.019 3.019 -0.003) 4.269 13.213 ( 1.614 -1.614 -12.401) 12.610 13.293 ( -2.022 2.022 -18.534) 18.753 14.069 ( 2.663 -2.663 2.674) 4.618 14.085 ( 1.201 -1.201 5.678) 5.926 14.533 ( 1.997 -1.997 -0.073) 2.825 14.672 ( -6.605 6.605 -3.032) 9.821 18.229 ( -0.515 0.515 -1.025) 1.258 18.240 ( -1.371 1.371 -1.048) 2.204 18.328 ( 0.456 -0.456 1.419) 1.558 18.339 ( -0.464 0.464 1.623) 1.750 19.371 ( -0.868 0.868 19.540) 19.579 20.576 ( 0.803 -0.803 -13.340) 13.388 20.862 ( 0.015 -0.015 5.906) 5.906 21.327 ( -0.278 0.278 -2.401) 2.433 ======================= Grid point 36 (25/47) ======================= q-point: ( 0.50 0.30 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 7.40e-04 7.40e-04 7.40e-04 7.40e-04 3.34e-04 3.34e-04 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 280 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 3.368 ( 0.288 -0.288 17.549) 17.554 3.450 ( -1.976 1.976 24.972) 25.128 3.592 ( 11.570 -11.570 -4.564) 16.986 3.972 ( -1.162 1.162 -0.978) 1.913 4.381 ( 5.241 -5.241 6.419) 9.805 4.799 ( -5.449 5.449 5.271) 9.337 5.431 ( 2.586 -2.586 -4.449) 5.759 6.102 ( -18.148 18.148 0.050) 25.665 6.880 ( 9.890 -9.890 32.658) 35.527 6.896 ( 15.311 -15.311 26.745) 34.411 8.226 ( 8.189 -8.189 -22.913) 25.673 8.595 ( -14.502 14.502 18.998) 27.956 8.652 ( -16.557 16.557 22.509) 32.480 8.922 ( 13.852 -13.852 -21.663) 29.207 9.212 ( -4.892 4.892 2.370) 7.314 9.378 ( -9.867 9.867 -0.533) 13.964 9.885 ( -10.258 10.258 -14.161) 20.273 10.022 ( -2.660 2.660 -14.931) 15.398 10.430 ( 13.445 -13.445 13.278) 23.191 10.888 ( 0.033 -0.033 6.232) 6.232 11.150 ( 8.585 -8.585 -12.460) 17.397 11.303 ( 2.488 -2.488 -5.973) 6.933 11.329 ( 9.158 -9.158 -2.619) 13.213 11.636 ( -3.022 3.022 20.313) 20.757 11.924 ( -5.247 5.247 -2.440) 7.811 12.275 ( 5.345 -5.345 10.429) 12.880 12.380 ( 0.826 -0.826 4.396) 4.549 12.407 ( -0.156 0.156 0.322) 0.390 13.049 ( -0.303 0.303 -10.629) 10.637 13.133 ( -4.523 4.523 -21.053) 22.003 13.995 ( 5.181 -5.181 0.669) 7.357 14.174 ( -0.656 0.656 11.119) 11.157 14.482 ( 2.832 -2.832 1.408) 4.246 14.775 ( -7.471 7.471 -9.010) 13.886 18.233 ( -0.878 0.878 -1.003) 1.596 18.269 ( -2.081 2.081 -0.900) 3.078 18.322 ( 1.031 -1.031 0.492) 1.538 18.369 ( -0.618 0.618 1.192) 1.478 19.602 ( 0.353 -0.353 17.221) 17.228 20.401 ( 0.671 -0.671 -11.804) 11.842 20.921 ( 0.923 -0.923 4.877) 5.049 21.306 ( -1.429 1.429 -4.060) 4.535 ======================= Grid point 37 (26/47) ======================= q-point: (-0.40 0.30 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 7.40e-04 7.40e-04 7.40e-04 7.40e-04 3.34e-04 3.34e-04 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 275 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 3.220 ( 15.736 -15.736 -3.055) 22.463 3.519 ( 0.071 -0.071 8.443) 8.444 3.768 ( -2.731 2.731 19.023) 19.411 3.961 ( 3.482 -3.482 2.130) 5.366 4.276 ( 5.740 -5.740 -1.826) 8.320 4.887 ( -1.662 1.662 -3.235) 3.999 5.340 ( 1.663 -1.663 -2.100) 3.153 6.443 ( -1.644 1.644 14.642) 14.826 6.886 ( 13.106 -13.106 28.157) 33.710 7.197 ( -12.232 12.232 16.792) 24.108 7.641 ( 12.587 -12.587 -30.419) 35.245 7.983 ( 18.486 -18.486 -36.472) 44.874 9.125 ( -5.822 5.822 5.965) 10.167 9.383 ( -11.312 11.312 24.696) 29.425 9.526 ( -14.129 14.129 16.560) 25.951 9.613 ( -9.115 9.115 0.118) 12.892 9.905 ( -2.994 2.994 -13.143) 13.808 9.965 ( -10.966 10.966 -15.148) 21.679 10.272 ( 15.072 -15.072 15.490) 26.349 10.740 ( 11.734 -11.734 -14.766) 22.213 10.936 ( -0.041 0.041 2.370) 2.370 10.996 ( 11.888 -11.888 -4.068) 17.298 11.223 ( 0.118 -0.118 -2.320) 2.326 11.916 ( -9.209 9.209 -1.305) 13.088 12.102 ( 0.233 -0.233 16.734) 16.738 12.149 ( 13.426 -13.426 4.885) 19.605 12.396 ( 0.048 -0.048 1.583) 1.585 12.406 ( -0.689 0.689 -0.981) 1.383 13.018 ( -3.798 3.798 -3.909) 6.643 13.060 ( -8.397 8.397 -14.576) 18.801 13.859 ( 6.085 -6.085 -0.418) 8.616 14.336 ( 1.630 -1.630 11.163) 11.398 14.466 ( -0.734 0.734 6.484) 6.567 14.790 ( -5.711 5.711 -15.048) 17.079 18.246 ( -0.925 0.925 -0.558) 1.423 18.294 ( 1.107 -1.107 -0.106) 1.568 18.311 ( -1.763 1.763 -0.483) 2.540 18.392 ( -0.394 0.394 0.553) 0.785 19.676 ( 6.992 -6.992 7.327) 12.307 20.351 ( -4.977 4.977 -2.666) 7.527 20.908 ( 2.902 -2.902 0.447) 4.129 21.313 ( -2.472 2.472 -2.444) 4.265 ======================= Grid point 39 (27/47) ======================= q-point: (-0.30 0.30 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 7.40e-04 7.40e-04 7.40e-04 7.40e-04 3.34e-04 3.34e-04 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 170 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.798 ( 18.603 -18.603 0.000) 26.309 3.583 ( -1.756 1.756 0.000) 2.484 3.750 ( 14.863 -14.863 0.000) 21.020 4.024 ( -3.783 3.783 0.000) 5.350 4.134 ( 1.001 -1.001 0.000) 1.415 4.827 ( 4.910 -4.910 0.000) 6.944 5.308 ( 0.109 -0.109 0.000) 0.155 6.473 ( 9.091 -9.091 0.000) 12.856 6.881 ( 10.835 -10.835 0.000) 15.323 7.049 ( 12.706 -12.706 0.000) 17.968 7.184 ( 20.810 -20.810 0.000) 29.430 7.843 ( -27.049 27.049 0.000) 38.253 9.224 ( -1.553 1.553 0.000) 2.196 9.475 ( 13.839 -13.839 0.000) 19.572 9.721 ( -0.146 0.146 0.000) 0.206 9.989 ( -6.206 6.206 0.000) 8.776 10.007 ( -5.319 5.319 0.000) 7.523 10.010 ( 16.832 -16.832 0.000) 23.804 10.107 ( -16.192 16.192 0.000) 22.899 10.418 ( 4.033 -4.033 0.000) 5.704 10.802 ( -0.454 0.454 0.000) 0.642 11.006 ( -5.814 5.814 0.000) 8.222 11.201 ( 1.931 -1.931 0.000) 2.731 11.834 ( 14.027 -14.027 0.000) 19.837 12.079 ( -5.204 5.204 0.000) 7.360 12.146 ( 4.079 -4.079 0.000) 5.768 12.415 ( -0.902 0.902 0.000) 1.276 12.484 ( -7.678 7.678 0.000) 10.859 13.080 ( -2.505 2.505 0.000) 3.543 13.202 ( -9.701 9.701 0.000) 13.720 13.732 ( 3.951 -3.951 0.000) 5.588 14.296 ( 4.512 -4.512 0.000) 6.381 14.668 ( -1.224 1.224 0.000) 1.731 14.726 ( -5.170 5.170 0.000) 7.311 18.261 ( -0.599 0.599 0.000) 0.848 18.268 ( 0.773 -0.773 0.000) 1.093 18.340 ( -0.715 0.715 0.000) 1.011 18.398 ( 0.124 -0.124 0.000) 0.176 19.487 ( 11.071 -11.071 0.000) 15.657 20.519 ( -8.108 8.108 0.000) 11.467 20.823 ( 3.223 -3.223 0.000) 4.558 21.349 ( -1.474 1.474 0.000) 2.085 ======================= Grid point 46 (28/47) ======================= q-point: ( 0.40 0.40 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 7.40e-04 7.40e-04 7.40e-04 7.40e-04 3.34e-04 3.34e-04 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 102 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 3.385 ( 0.000 -0.000 19.821) 19.821 3.385 ( 0.000 -0.000 19.821) 19.821 3.877 ( -0.000 0.000 -4.358) 4.358 3.877 ( -0.000 0.000 -4.358) 4.358 4.537 ( 0.000 -0.000 12.168) 12.168 4.671 ( 0.000 -0.000 15.643) 15.643 5.503 ( -0.000 0.000 -5.727) 5.727 5.503 ( -0.000 0.000 -5.727) 5.727 7.689 ( 0.000 -0.000 41.878) 41.878 7.692 ( 0.000 -0.000 21.422) 21.422 7.723 ( 0.000 -0.000 30.774) 30.774 7.723 ( 0.000 -0.000 30.774) 30.774 8.535 ( -0.000 0.000 -12.647) 12.647 9.073 ( 0.000 -0.000 2.384) 2.384 9.181 ( -0.000 0.000 -3.647) 3.647 9.545 ( -0.000 0.000 -22.249) 22.249 9.545 ( -0.000 0.000 -22.249) 22.249 9.725 ( -0.000 0.000 -34.608) 34.608 10.894 ( 0.000 -0.000 9.738) 9.738 10.894 ( 0.000 -0.000 9.738) 9.738 11.216 ( 0.000 -0.000 26.896) 26.896 11.390 ( -0.000 0.000 -7.981) 7.981 11.390 ( -0.000 0.000 -7.981) 7.981 11.665 ( -0.000 0.000 -9.985) 9.985 11.959 ( 0.000 -0.000 2.603) 2.603 12.357 ( 0.000 -0.000 3.831) 3.831 12.357 ( 0.000 -0.000 3.831) 3.831 12.391 ( 0.000 -0.000 14.409) 14.409 13.017 ( -0.000 0.000 -23.990) 23.990 13.078 ( -0.000 0.000 -13.946) 13.946 14.128 ( 0.000 -0.000 1.732) 1.732 14.128 ( 0.000 -0.000 1.732) 1.732 14.543 ( 0.000 -0.000 0.999) 0.999 14.604 ( -0.000 0.000 -0.365) 0.365 18.210 ( -0.000 0.000 -1.100) 1.100 18.210 ( -0.000 0.000 -1.100) 1.100 18.352 ( 0.000 -0.000 1.358) 1.358 18.352 ( 0.000 -0.000 1.358) 1.358 19.588 ( 0.000 -0.000 19.380) 19.380 20.410 ( -0.000 0.000 -15.473) 15.473 20.947 ( 0.000 -0.000 7.691) 7.691 21.286 ( -0.000 0.000 -4.551) 4.551 ======================= Grid point 47 (29/47) ======================= q-point: ( 0.50 0.40 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 7.40e-04 7.40e-04 7.40e-04 7.40e-04 3.34e-04 3.34e-04 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 275 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 3.556 ( 0.975 -0.975 10.957) 11.044 3.607 ( -3.072 3.072 12.630) 13.357 3.761 ( 6.289 -6.289 -2.791) 9.321 3.873 ( -2.896 2.896 -3.019) 5.088 4.615 ( 5.161 -5.161 8.880) 11.495 4.777 ( -0.922 0.922 2.486) 2.807 5.429 ( 1.433 -1.433 -3.502) 4.046 5.638 ( -15.263 15.263 -2.760) 21.761 7.585 ( 16.729 -16.729 25.170) 34.544 7.679 ( 18.600 -18.600 34.786) 43.612 8.181 ( 7.160 -7.160 -15.833) 18.795 8.495 ( -16.421 16.421 15.901) 28.145 8.521 ( -11.072 11.072 20.892) 26.108 8.974 ( 9.630 -9.630 -17.871) 22.468 9.142 ( -3.207 3.207 2.086) 4.993 9.186 ( -5.008 5.008 -1.577) 7.256 9.425 ( -10.507 10.507 -19.047) 24.157 9.555 ( -10.957 10.957 -31.564) 35.162 10.894 ( 10.061 -10.061 14.422) 20.259 11.014 ( 1.113 -1.113 11.134) 11.244 11.200 ( 6.936 -6.936 -11.233) 14.913 11.265 ( 1.592 -1.592 -9.076) 9.351 11.451 ( 1.506 -1.506 4.759) 5.214 11.594 ( -2.230 2.230 -4.631) 5.603 12.087 ( 0.101 -0.101 24.500) 24.500 12.390 ( 0.347 -0.347 2.597) 2.643 12.405 ( -0.623 0.623 1.316) 1.584 12.547 ( 2.020 -2.020 13.749) 14.043 12.755 ( -3.526 3.526 -26.626) 27.089 12.903 ( 0.099 -0.099 -13.738) 13.739 14.104 ( 3.204 -3.204 0.603) 4.571 14.193 ( -4.008 4.008 2.912) 6.372 14.548 ( 1.513 -1.513 1.114) 2.412 14.605 ( -1.430 1.430 -2.388) 3.129 18.206 ( -0.562 0.562 -0.669) 1.038 18.217 ( -1.446 1.446 -0.650) 2.145 18.353 ( 0.890 -0.890 0.610) 1.399 18.369 ( -0.382 0.382 0.728) 0.906 19.813 ( -0.013 0.013 18.153) 18.153 20.227 ( -0.523 0.523 -16.212) 16.229 21.031 ( 1.091 -1.091 7.893) 8.043 21.222 ( -0.489 0.489 -6.294) 6.332 ======================= Grid point 48 (30/47) ======================= q-point: (-0.40 -0.60 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 7.40e-04 7.40e-04 7.40e-04 7.40e-04 3.34e-04 3.34e-04 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 171 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 3.529 ( 11.820 -11.820 0.000) 16.716 3.592 ( 1.383 -1.383 0.000) 1.955 3.800 ( -5.489 5.489 0.000) 7.763 3.914 ( -2.272 2.272 0.000) 3.213 4.491 ( 9.012 -9.012 0.000) 12.745 4.824 ( -2.105 2.105 0.000) 2.977 5.368 ( 1.905 -1.905 0.000) 2.694 6.084 ( -22.673 22.673 0.000) 32.064 7.451 ( 13.869 -13.869 0.000) 19.614 7.548 ( 14.676 -14.676 0.000) 20.755 7.702 ( 14.457 -14.457 0.000) 20.446 8.145 ( 18.733 -18.733 0.000) 26.492 8.984 ( -11.668 11.668 0.000) 16.501 9.325 ( -11.879 11.879 0.000) 16.799 9.372 ( -10.130 10.130 0.000) 14.327 9.418 ( -16.369 16.369 0.000) 23.149 9.461 ( -7.514 7.514 0.000) 10.626 9.562 ( -11.949 11.949 0.000) 16.898 10.750 ( 14.238 -14.238 0.000) 20.136 10.866 ( 10.259 -10.259 0.000) 14.508 11.025 ( 4.421 -4.421 0.000) 6.252 11.188 ( -0.932 0.932 0.000) 1.318 11.280 ( 11.610 -11.610 0.000) 16.419 11.698 ( -7.366 7.366 0.000) 10.417 12.313 ( 2.917 -2.917 0.000) 4.125 12.380 ( 0.188 -0.188 0.000) 0.266 12.395 ( 1.202 -1.202 0.000) 1.700 12.488 ( 9.684 -9.684 0.000) 13.695 12.710 ( -10.467 10.467 0.000) 14.802 12.878 ( -4.995 4.995 0.000) 7.064 14.000 ( 5.701 -5.701 0.000) 8.062 14.367 ( -7.192 7.192 0.000) 10.171 14.501 ( 2.449 -2.449 0.000) 3.464 14.609 ( -1.122 1.122 0.000) 1.587 18.220 ( -0.930 0.930 0.000) 1.316 18.258 ( -2.234 2.234 0.000) 3.159 18.327 ( 1.468 -1.468 0.000) 2.076 18.384 ( -0.533 0.533 0.000) 0.753 19.891 ( 5.781 -5.781 0.000) 8.176 20.172 ( -6.017 6.017 0.000) 8.509 21.016 ( 4.353 -4.353 0.000) 6.156 21.225 ( -3.169 3.169 0.000) 4.481 ======================= Grid point 60 (31/47) ======================= q-point: (-0.50 -0.50 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 7.40e-04 7.40e-04 7.40e-04 7.40e-04 3.34e-04 3.34e-04 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 63 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 3.637 ( -0.000 0.000 -0.000) 0.000 3.637 ( -0.000 0.000 -0.000) 0.000 3.817 ( 0.000 -0.000 0.000) 0.000 3.817 ( 0.000 -0.000 0.000) 0.000 4.767 ( -0.000 0.000 -5.254) 5.254 4.767 ( 0.000 -0.000 5.254) 5.254 5.424 ( 0.000 -0.000 0.000) 0.000 5.424 ( 0.000 -0.000 0.000) 0.000 8.164 ( -0.000 0.000 -18.636) 18.636 8.164 ( 0.000 -0.000 18.636) 18.636 8.221 ( -0.000 0.000 -0.000) 0.000 8.221 ( -0.000 0.000 -0.000) 0.000 8.744 ( -0.000 0.000 -46.420) 46.420 8.744 ( 0.000 -0.000 46.420) 46.420 9.121 ( -0.000 0.000 -1.974) 1.974 9.121 ( 0.000 -0.000 1.974) 1.974 9.127 ( 0.000 -0.000 0.000) 0.000 9.127 ( 0.000 -0.000 0.000) 0.000 11.163 ( -0.000 0.000 -0.000) 0.000 11.163 ( -0.000 0.000 -0.000) 0.000 11.165 ( 0.000 -0.000 0.000) 0.000 11.165 ( 0.000 -0.000 0.000) 0.000 11.523 ( -0.000 0.000 -4.644) 4.644 11.523 ( 0.000 -0.000 4.644) 4.644 12.386 ( -0.000 0.000 -28.140) 28.140 12.386 ( 0.000 -0.000 28.140) 28.140 12.409 ( 0.000 -0.000 0.000) 0.000 12.409 ( 0.000 -0.000 0.000) 0.000 12.737 ( -0.000 0.000 -15.021) 15.021 12.737 ( 0.000 -0.000 15.021) 15.021 14.146 ( 0.000 -0.000 0.000) 0.000 14.146 ( 0.000 -0.000 0.000) 0.000 14.580 ( -0.000 0.000 -1.620) 1.620 14.580 ( 0.000 -0.000 1.620) 1.620 18.195 ( 0.000 -0.000 0.000) 0.000 18.195 ( 0.000 -0.000 0.000) 0.000 18.368 ( 0.000 -0.000 0.000) 0.000 18.368 ( 0.000 -0.000 0.000) 0.000 20.022 ( -0.000 0.000 -17.748) 17.748 20.022 ( 0.000 -0.000 17.748) 17.748 21.136 ( -0.000 0.000 -7.876) 7.876 21.136 ( 0.000 -0.000 7.876) 7.876 ======================= Grid point 132 (32/47) ======================= q-point: ( 0.30 0.20 0.10) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 7.40e-04 7.40e-04 7.40e-04 7.40e-04 3.34e-04 3.34e-04 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 275 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.717 ( 0.000 -7.700 40.141) 40.873 2.198 ( 0.000 19.069 33.879) 38.877 3.332 ( 0.000 31.663 43.785) 54.034 4.001 ( -0.000 -9.760 -5.781) 11.344 4.197 ( -0.000 1.108 -6.637) 6.729 4.264 ( -0.000 -0.307 -2.764) 2.780 5.559 ( -0.000 -10.382 9.093) 13.801 5.754 ( 0.000 8.660 3.675) 9.407 6.094 ( 0.000 4.074 -0.524) 4.108 6.504 ( 0.000 0.166 14.270) 14.271 6.519 ( 0.000 -2.978 18.496) 18.734 7.344 ( 0.000 36.611 26.768) 45.354 8.899 ( 0.000 7.637 -3.225) 8.290 9.022 ( 0.000 6.877 2.830) 7.436 9.312 ( 0.000 -2.389 17.615) 17.776 9.320 ( 0.000 -2.272 12.699) 12.901 9.601 ( 0.000 7.442 -0.519) 7.460 9.832 ( 0.000 13.531 28.006) 31.104 10.088 ( 0.000 -1.309 10.257) 10.340 11.189 ( -0.000 -9.744 -17.432) 19.971 11.254 ( -0.000 -3.842 -14.360) 14.865 11.532 ( -0.000 -5.483 -2.978) 6.240 11.565 ( -0.000 -1.866 -1.810) 2.600 11.811 ( -0.000 -10.328 3.767) 10.994 11.940 ( -0.000 -11.260 -6.220) 12.864 12.221 ( -0.000 -5.317 -4.826) 7.181 12.574 ( -0.000 1.053 -8.386) 8.451 12.875 ( -0.000 10.577 -25.377) 27.493 13.492 ( -0.000 -11.075 -3.974) 11.766 13.697 ( -0.000 -0.179 -4.262) 4.266 13.767 ( -0.000 -8.144 3.557) 8.886 13.946 ( 0.000 3.997 7.480) 8.481 14.697 ( -0.000 1.743 -3.231) 3.671 14.727 ( 0.000 6.751 -1.062) 6.834 18.237 ( 0.000 1.050 0.544) 1.183 18.258 ( 0.000 2.419 1.196) 2.698 18.275 ( 0.000 -0.864 0.897) 1.245 18.315 ( 0.000 2.182 0.624) 2.270 18.744 ( 0.000 4.627 15.898) 16.558 20.723 ( 0.000 -0.156 1.584) 1.592 20.933 ( -0.000 -0.941 -5.743) 5.820 21.334 ( 0.000 0.161 0.531) 0.555 ======================= Grid point 133 (33/47) ======================= q-point: ( 0.40 0.20 0.10) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 7.40e-04 7.40e-04 7.40e-04 7.40e-04 3.34e-04 3.34e-04 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 500 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.155 ( -7.323 -1.257 35.210) 35.986 2.736 ( 9.210 20.260 29.512) 36.963 3.800 ( 4.917 -9.907 -4.950) 12.117 4.000 ( 14.428 -2.941 -3.343) 15.099 4.180 ( -11.851 21.583 26.769) 36.371 4.327 ( -10.112 1.933 -0.849) 10.330 5.513 ( 2.891 -12.014 9.476) 15.572 5.765 ( 16.036 5.572 3.391) 17.312 6.291 ( 5.930 5.522 7.866) 11.293 6.478 ( -7.177 14.760 5.243) 17.229 7.127 ( -37.253 -2.822 26.771) 45.961 8.114 ( 1.711 39.194 29.821) 49.278 8.835 ( 0.401 -4.837 -12.150) 13.083 9.164 ( -3.592 3.083 1.840) 5.079 9.403 ( 1.936 6.638 8.228) 10.748 9.460 ( 0.678 2.348 4.948) 5.519 9.817 ( -8.887 7.058 9.450) 14.768 10.084 ( 9.546 -1.848 4.697) 10.799 10.301 ( -3.087 6.950 15.846) 17.577 10.821 ( 4.349 -13.165 -12.206) 18.472 11.052 ( 0.143 -1.157 -10.400) 10.465 11.394 ( 1.950 -10.690 -5.732) 12.285 11.408 ( 7.574 -17.079 -3.565) 19.020 11.550 ( 3.307 -2.233 -3.490) 5.301 11.953 ( 4.496 0.681 7.554) 8.817 12.201 ( -6.813 -2.509 -1.676) 7.452 12.480 ( 2.444 0.261 -4.582) 5.200 12.721 ( -2.184 9.541 -24.773) 26.637 13.303 ( -0.501 -11.215 -5.433) 12.472 13.658 ( -0.593 2.427 -5.330) 5.887 13.688 ( -1.505 -12.844 3.955) 13.523 14.039 ( 5.968 4.589 5.546) 9.350 14.532 ( 13.800 0.241 -1.020) 13.839 14.949 ( -17.426 5.732 -3.591) 18.693 18.255 ( -0.732 0.688 -0.002) 1.004 18.279 ( -0.366 -0.609 1.094) 1.305 18.304 ( -0.891 2.086 0.499) 2.322 18.347 ( 0.130 2.375 0.372) 2.408 19.006 ( -1.047 6.043 16.493) 17.596 20.663 ( 9.456 -3.211 -1.108) 10.048 20.894 ( -7.448 0.055 -5.087) 9.020 21.357 ( -1.313 0.877 0.559) 1.675 ======================= Grid point 134 (34/47) ======================= q-point: ( 0.50 0.20 0.10) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 7.40e-04 7.40e-04 7.40e-04 7.40e-04 3.34e-04 3.34e-04 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 500 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.646 ( -9.994 2.365 29.665) 31.393 3.156 ( 11.260 18.450 24.517) 32.684 3.515 ( 14.795 -7.145 -7.771) 18.175 3.748 ( 15.877 -9.236 3.555) 18.709 4.356 ( -6.016 0.282 -3.598) 7.015 4.801 ( -12.715 11.173 10.908) 20.137 5.457 ( 4.435 -8.090 8.905) 12.822 5.682 ( 15.257 3.731 6.084) 16.844 6.243 ( 21.922 -0.517 17.291) 27.925 7.075 ( -33.708 30.784 -2.740) 45.732 7.887 ( -39.957 -3.527 29.918) 50.040 8.476 ( -2.349 -20.218 -23.980) 31.454 8.870 ( 2.706 34.675 27.198) 44.152 9.171 ( 6.881 -1.136 -1.913) 7.231 9.439 ( 10.663 8.557 -6.196) 15.010 9.625 ( -6.413 8.994 -0.445) 11.055 9.807 ( 13.179 -6.437 -1.879) 14.787 10.122 ( -1.019 -3.733 3.420) 5.164 10.251 ( 4.796 0.194 -4.728) 6.738 10.693 ( -4.252 -15.121 7.855) 17.562 11.017 ( 5.129 -3.061 -0.007) 5.972 11.163 ( 0.499 -3.837 2.731) 4.736 11.227 ( -2.701 -6.375 -3.109) 7.589 11.500 ( 5.730 7.455 0.594) 9.421 11.930 ( 12.063 -4.023 7.192) 14.609 12.251 ( -8.363 -1.367 -1.483) 8.603 12.422 ( 1.530 -1.123 -1.818) 2.629 12.569 ( -2.863 6.366 -20.813) 21.953 13.149 ( -3.153 -6.114 -6.143) 9.223 13.579 ( -2.823 -5.316 -5.077) 7.875 13.690 ( -2.008 -2.597 5.273) 6.212 14.036 ( 13.037 3.936 4.778) 14.432 14.401 ( 6.894 -1.115 0.999) 7.054 15.137 ( -15.213 3.389 -6.936) 17.060 18.271 ( -1.109 0.573 -0.328) 1.291 18.287 ( -0.538 -0.751 0.500) 1.050 18.335 ( -0.893 1.275 -0.318) 1.589 18.373 ( 0.234 1.576 0.249) 1.613 19.268 ( 0.317 5.406 14.550) 15.525 20.464 ( 10.001 -4.578 -2.468) 11.272 20.946 ( -7.033 0.845 -3.330) 7.827 21.386 ( -2.074 0.693 -0.891) 2.362 ======================= Grid point 135 (35/47) ======================= q-point: (-0.40 0.20 0.10) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 7.40e-04 7.40e-04 7.40e-04 7.40e-04 3.34e-04 3.34e-04 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 255 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 3.106 ( 8.077 -0.000 8.077) 11.423 3.124 ( 5.485 0.000 5.486) 7.758 3.467 ( 14.134 -0.000 14.134) 19.988 3.500 ( 14.094 0.000 14.094) 19.932 4.370 ( -4.403 0.000 -4.403) 6.227 5.000 ( -3.867 -0.000 -3.867) 5.469 5.435 ( 6.777 -0.000 6.777) 9.584 5.652 ( 10.650 0.000 10.650) 15.061 6.213 ( 20.021 0.000 20.021) 28.313 7.734 ( -20.494 -0.000 -20.494) 28.982 7.894 ( -17.072 0.000 -17.072) 24.144 8.692 ( -1.580 0.000 -1.580) 2.234 8.701 ( -1.876 -0.000 -1.876) 2.653 9.361 ( -0.724 -0.000 -0.724) 1.023 9.383 ( 11.384 0.000 11.384) 16.100 9.659 ( 5.888 0.000 5.888) 8.328 9.774 ( 2.183 0.000 2.183) 3.087 9.859 ( 11.911 0.000 11.911) 16.844 10.343 ( -7.863 0.000 -7.863) 11.120 10.657 ( 4.138 0.000 4.138) 5.852 10.979 ( -4.515 0.000 -4.515) 6.385 11.054 ( -1.600 0.000 -1.600) 2.262 11.266 ( 0.785 0.000 0.785) 1.110 11.621 ( 7.653 -0.000 7.653) 10.823 11.797 ( 12.799 0.000 12.799) 18.100 12.308 ( -6.930 0.000 -6.930) 9.800 12.369 ( -0.048 0.000 -0.048) 0.068 12.497 ( -9.518 0.000 -9.518) 13.461 13.098 ( -5.391 0.000 -5.391) 7.624 13.530 ( -4.697 0.000 -4.697) 6.643 13.735 ( 1.687 -0.000 1.687) 2.385 13.990 ( 10.738 0.000 10.738) 15.186 14.364 ( 2.660 0.000 2.660) 3.762 15.207 ( -11.191 0.000 -11.191) 15.826 18.284 ( -0.710 0.000 -0.710) 1.004 18.284 ( -0.249 -0.000 -0.249) 0.352 18.346 ( -0.843 0.000 -0.843) 1.193 18.382 ( 0.269 -0.000 0.269) 0.380 19.399 ( 7.367 0.000 7.367) 10.419 20.346 ( 3.573 0.000 3.573) 5.053 20.975 ( -4.659 0.000 -4.659) 6.589 21.397 ( -2.011 0.000 -2.011) 2.844 ======================= Grid point 144 (36/47) ======================= q-point: ( 0.40 0.30 0.10) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 7.40e-04 7.40e-04 7.40e-04 7.40e-04 3.34e-04 3.34e-04 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 280 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.616 ( 0.000 -9.327 35.475) 36.681 2.940 ( 0.000 13.221 28.862) 31.745 3.895 ( -0.000 -8.385 -3.968) 9.276 4.026 ( -0.000 1.729 -6.316) 6.548 4.237 ( 0.000 16.093 30.426) 34.420 4.271 ( 0.000 -2.297 4.600) 5.141 5.728 ( 0.000 3.953 1.692) 4.300 5.746 ( 0.000 10.008 -3.563) 10.623 6.247 ( -0.000 -20.082 17.440) 26.598 7.002 ( 0.000 -1.490 27.150) 27.191 7.038 ( 0.000 -0.316 25.868) 25.870 7.985 ( 0.000 41.346 27.963) 49.914 8.741 ( -0.000 -2.866 -11.376) 11.732 9.092 ( 0.000 6.594 3.086) 7.280 9.324 ( -0.000 2.621 -5.086) 5.721 9.679 ( 0.000 -4.860 8.947) 10.182 9.764 ( 0.000 2.533 1.565) 2.977 10.209 ( -0.000 -0.880 -0.327) 0.939 10.424 ( 0.000 -2.047 14.952) 15.092 10.812 ( -0.000 -7.632 -9.943) 12.534 10.973 ( 0.000 5.532 2.133) 5.929 11.425 ( -0.000 -8.602 -6.550) 10.812 11.517 ( -0.000 -0.926 -3.199) 3.330 11.730 ( -0.000 -22.676 -4.021) 23.030 12.079 ( 0.000 0.122 10.911) 10.912 12.104 ( -0.000 1.752 -13.044) 13.162 12.360 ( -0.000 7.405 -9.833) 12.310 12.424 ( 0.000 3.848 -3.414) 5.145 13.299 ( -0.000 -7.077 -11.400) 13.418 13.510 ( -0.000 4.099 -12.097) 12.773 13.900 ( -0.000 -11.453 6.628) 13.232 14.092 ( 0.000 3.096 4.962) 5.849 14.617 ( 0.000 3.217 -3.165) 4.513 14.686 ( 0.000 5.319 -2.284) 5.788 18.240 ( 0.000 0.581 -0.465) 0.744 18.267 ( 0.000 2.646 -0.580) 2.709 18.302 ( 0.000 -0.903 1.522) 1.769 18.333 ( 0.000 1.537 1.085) 1.881 19.160 ( 0.000 2.797 19.076) 19.280 20.724 ( -0.000 -0.976 -11.671) 11.712 20.792 ( 0.000 -0.546 4.574) 4.606 21.344 ( -0.000 0.327 -0.529) 0.622 ======================= Grid point 145 (37/47) ======================= q-point: ( 0.50 0.30 0.10) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 7.40e-04 7.40e-04 7.40e-04 7.40e-04 3.34e-04 3.34e-04 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 500 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.951 ( -4.803 -5.476 30.919) 31.766 3.357 ( 6.768 14.025 22.668) 27.502 3.690 ( 11.323 -7.707 -4.555) 14.434 3.962 ( 1.865 -1.833 -1.199) 2.877 4.299 ( -0.945 -3.485 3.967) 5.364 4.689 ( -7.817 8.720 11.760) 16.596 5.633 ( 15.312 7.589 -1.572) 17.162 5.963 ( -6.351 -7.096 12.328) 15.578 6.376 ( -16.221 5.947 8.052) 19.061 6.932 ( 31.496 1.490 28.135) 42.259 7.794 ( -39.156 -1.896 28.556) 48.500 8.412 ( -0.766 -17.745 -21.563) 27.936 8.772 ( 0.861 38.430 26.191) 46.515 9.199 ( 2.173 3.614 -0.010) 4.217 9.382 ( 3.572 7.218 -10.353) 13.116 9.438 ( 10.022 3.710 -10.487) 14.972 9.861 ( -14.555 -0.363 -7.155) 16.223 10.168 ( 6.471 0.100 2.118) 6.810 10.337 ( 5.848 -9.535 -0.872) 11.220 10.753 ( -7.118 -6.367 3.531) 10.182 11.192 ( 2.031 -9.150 -5.941) 11.097 11.255 ( -3.147 1.054 10.016) 10.551 11.386 ( 10.104 -17.230 -0.090) 19.975 11.494 ( 4.805 5.920 6.788) 10.208 12.030 ( -8.312 4.824 -15.820) 18.510 12.174 ( 5.441 -1.618 10.937) 12.322 12.360 ( 0.499 3.338 -1.367) 3.642 12.426 ( 1.130 0.763 -0.327) 1.402 13.078 ( -3.610 -8.187 -12.849) 15.658 13.411 ( -0.355 5.270 -14.755) 15.672 13.872 ( -0.791 -9.819 9.159) 13.451 14.153 ( 5.682 4.197 4.618) 8.440 14.514 ( 8.975 -0.308 -0.438) 8.991 14.821 ( -13.732 4.916 -7.167) 16.251 18.246 ( -0.681 0.859 -0.615) 1.256 18.292 ( -0.717 2.468 -1.181) 2.829 18.307 ( 0.051 -1.142 1.135) 1.611 18.361 ( -0.179 1.231 0.647) 1.402 19.415 ( 0.254 3.089 17.994) 18.259 20.536 ( 4.197 -2.663 -10.389) 11.516 20.864 ( -2.540 0.198 3.542) 4.364 21.337 ( -1.358 0.479 -2.667) 3.030 ======================= Grid point 146 (38/47) ======================= q-point: ( 0.60 0.30 0.10) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 7.40e-04 7.40e-04 7.40e-04 7.40e-04 3.34e-04 3.34e-04 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 500 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 3.284 ( -3.732 -2.256 19.523) 20.004 3.365 ( 18.510 -6.467 -1.628) 19.675 3.648 ( 6.909 10.828 16.781) 21.133 3.893 ( 6.985 -7.764 6.194) 12.142 4.290 ( -0.189 -1.931 -1.114) 2.237 4.885 ( -6.660 1.803 -2.432) 7.316 5.538 ( 15.565 10.104 -1.084) 18.588 6.037 ( -0.225 -18.284 22.809) 29.233 6.710 ( 8.503 4.768 15.919) 18.666 7.130 ( -9.738 20.667 12.732) 26.154 7.758 ( -1.816 -26.774 -29.848) 40.138 8.648 ( -16.479 1.264 12.171) 20.525 8.675 ( 13.763 -3.087 -17.113) 22.177 9.297 ( 2.431 11.378 3.267) 12.085 9.461 ( -2.665 18.093 17.182) 25.093 9.602 ( -8.134 6.189 -0.843) 10.256 9.912 ( -10.438 -0.614 -7.549) 12.896 10.099 ( 3.651 -4.267 -4.318) 7.084 10.168 ( 8.294 -4.309 5.947) 11.078 10.791 ( -1.072 -9.124 0.063) 9.187 10.936 ( 3.877 -4.166 -4.989) 7.568 11.092 ( 9.631 -6.100 -1.314) 11.476 11.284 ( 2.409 -0.102 -2.063) 3.173 11.779 ( -0.223 5.038 18.574) 19.246 12.032 ( -10.633 3.339 -11.559) 16.057 12.146 ( 14.727 -4.024 11.193) 18.930 12.375 ( 0.313 0.693 1.436) 1.624 12.412 ( 0.565 -0.242 -0.177) 0.640 12.941 ( -10.238 -4.792 -10.765) 15.610 13.327 ( -3.237 6.952 -13.120) 15.196 13.858 ( 5.099 -4.968 4.929) 8.659 14.203 ( 4.709 1.199 10.450) 11.525 14.437 ( 3.577 -1.110 1.996) 4.244 14.905 ( -11.765 3.051 -12.522) 17.451 18.259 ( -0.565 1.129 -0.583) 1.391 18.294 ( 0.708 -0.966 0.154) 1.208 18.316 ( -1.407 1.172 -0.890) 2.036 18.380 ( -0.648 0.293 0.283) 0.765 19.594 ( 5.685 -0.257 12.339) 13.588 20.383 ( -0.024 -0.617 -4.767) 4.806 20.909 ( 0.149 -0.087 0.832) 0.849 21.331 ( -3.074 0.589 -3.490) 4.688 ======================= Grid point 147 (39/47) ======================= q-point: (-0.30 0.30 0.10) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 7.40e-04 7.40e-04 7.40e-04 7.40e-04 3.34e-04 3.34e-04 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 500 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.950 ( 26.592 -6.151 -3.826) 27.561 3.550 ( -2.223 3.575 10.695) 11.494 3.706 ( 14.938 -14.027 7.153) 21.704 3.882 ( 0.811 4.115 14.044) 14.657 4.239 ( 0.080 1.202 -6.712) 6.820 4.847 ( 1.341 -4.458 -6.371) 7.890 5.490 ( 14.547 13.025 -0.097) 19.526 6.096 ( -0.493 -19.682 24.290) 31.267 6.722 ( 11.613 -8.558 7.370) 16.199 7.114 ( 12.687 -19.503 -8.078) 24.629 7.667 ( 0.753 14.365 -17.812) 22.895 7.952 ( 3.861 13.050 -19.674) 23.922 9.203 ( -5.529 2.322 9.761) 11.456 9.436 ( 4.318 -7.670 5.343) 10.297 9.587 ( -8.574 -15.620 12.242) 21.619 9.642 ( -4.610 -7.218 -2.520) 8.928 9.912 ( -3.206 -6.135 -4.138) 8.065 10.085 ( 0.880 8.658 4.586) 9.837 10.173 ( -3.508 3.605 0.584) 5.064 10.584 ( 10.943 4.070 -7.085) 13.657 10.958 ( 1.122 8.290 2.204) 8.651 11.023 ( -0.711 8.407 -2.082) 8.690 11.249 ( 4.389 1.794 -0.937) 4.834 11.772 ( 10.540 -14.592 4.021) 18.444 12.069 ( -9.428 2.109 -5.841) 11.289 12.145 ( 9.566 1.096 10.887) 14.534 12.410 ( -0.748 0.955 1.946) 2.292 12.435 ( -6.488 -0.171 -0.234) 6.495 12.950 ( -12.936 0.019 -5.784) 14.170 13.373 ( -5.247 10.377 -5.434) 12.836 13.758 ( 8.402 -1.759 0.261) 8.588 14.256 ( 3.989 -4.309 6.924) 9.078 14.498 ( -1.427 1.216 11.677) 11.826 14.871 ( -8.023 0.809 -16.705) 18.549 18.263 ( -0.183 -0.279 -0.683) 0.760 18.280 ( 0.897 0.667 -0.105) 1.122 18.331 ( -1.361 -0.429 -0.348) 1.469 18.387 ( -0.538 -0.796 0.108) 0.967 19.520 ( 13.799 -5.894 2.709) 15.248 20.457 ( -7.701 4.026 4.178) 9.642 20.871 ( 2.779 -0.588 -3.303) 4.357 21.343 ( -3.038 0.246 -1.845) 3.563 ======================= Grid point 148 (40/47) ======================= q-point: (-0.20 0.30 0.10) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 7.40e-04 7.40e-04 7.40e-04 7.40e-04 3.34e-04 3.34e-04 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 275 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.524 ( 31.839 -3.593 -0.000) 32.041 3.332 ( 23.008 -18.992 -0.000) 29.834 3.693 ( -1.854 7.555 -0.000) 7.780 4.058 ( -6.478 -0.495 0.000) 6.497 4.189 ( 1.616 4.057 -0.000) 4.367 4.604 ( 15.578 -13.645 -0.000) 20.709 5.496 ( 12.696 14.814 -0.000) 19.510 6.087 ( -1.357 -18.437 0.000) 18.487 6.375 ( -1.415 -22.002 0.000) 22.048 6.963 ( 24.867 1.208 -0.000) 24.896 7.037 ( 29.849 -0.640 -0.000) 29.856 8.444 ( -24.376 21.762 0.000) 32.677 8.898 ( 27.007 -34.675 0.000) 43.951 9.234 ( 2.710 -2.735 0.000) 3.850 9.524 ( -1.067 -12.985 0.000) 13.028 9.662 ( 7.335 -7.160 -0.000) 10.250 9.885 ( -5.392 -6.561 0.000) 8.492 10.152 ( 4.641 4.023 -0.000) 6.142 10.333 ( -9.457 5.352 0.000) 10.867 10.583 ( -3.439 11.417 -0.000) 11.924 11.106 ( 12.505 1.257 -0.000) 12.568 11.178 ( 0.307 17.031 -0.000) 17.034 11.195 ( -9.041 9.879 -0.000) 13.392 11.572 ( 1.661 -6.514 0.000) 6.723 12.093 ( 8.701 -1.263 -0.000) 8.792 12.124 ( -3.960 0.030 0.000) 3.960 12.445 ( -1.931 1.062 0.000) 2.204 12.553 ( -18.179 -5.565 0.000) 19.012 13.098 ( -9.551 7.149 0.000) 11.930 13.527 ( -4.008 10.545 -0.000) 11.281 13.670 ( 4.621 0.453 -0.000) 4.643 14.187 ( 4.845 -4.657 -0.000) 6.720 14.671 ( -2.646 -1.116 0.000) 2.872 14.773 ( -4.571 -1.161 0.000) 4.716 18.254 ( -0.166 -0.526 0.000) 0.551 18.280 ( 0.920 0.904 -0.000) 1.290 18.326 ( -0.458 -1.850 0.000) 1.906 18.376 ( 0.054 -1.742 0.000) 1.743 19.272 ( 16.357 -7.060 -0.000) 17.816 20.666 ( -10.560 4.359 0.000) 11.424 20.785 ( 4.084 -0.333 -0.000) 4.097 21.356 ( -1.043 -0.486 0.000) 1.151 ======================= Grid point 155 (41/47) ======================= q-point: ( 0.50 0.40 0.10) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 7.40e-04 7.40e-04 7.40e-04 7.40e-04 3.34e-04 3.34e-04 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 275 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 3.314 ( 0.000 -5.078 23.388) 23.932 3.494 ( 0.000 8.803 17.463) 19.556 3.810 ( -0.000 -5.263 -2.986) 6.051 3.885 ( -0.000 0.815 -4.951) 5.018 4.468 ( 0.000 -5.442 10.845) 12.134 4.701 ( 0.000 2.416 8.532) 8.867 5.642 ( 0.000 11.682 -4.160) 12.400 5.677 ( 0.000 13.278 -3.901) 13.839 6.853 ( -0.000 -32.656 31.476) 45.356 7.675 ( 0.000 -4.432 26.431) 26.800 7.721 ( 0.000 2.502 32.336) 32.432 8.373 ( -0.000 -14.847 -17.138) 22.674 8.625 ( 0.000 38.551 25.598) 46.276 9.160 ( 0.000 6.923 2.710) 7.435 9.214 ( -0.000 3.700 -6.918) 7.845 9.412 ( -0.000 0.419 -23.682) 23.686 9.491 ( -0.000 -4.237 -21.130) 21.551 10.018 ( -0.000 12.351 -18.751) 22.453 10.640 ( -0.000 -15.338 12.412) 19.731 10.860 ( 0.000 -3.043 11.072) 11.482 11.224 ( -0.000 -12.059 -10.234) 15.816 11.343 ( 0.000 1.216 7.757) 7.852 11.403 ( 0.000 3.076 -2.202) 3.782 11.722 ( -0.000 4.637 -13.083) 13.880 11.808 ( 0.000 -8.524 16.879) 18.909 12.345 ( 0.000 -1.496 8.787) 8.913 12.361 ( 0.000 0.410 3.048) 3.076 12.438 ( 0.000 2.953 6.500) 7.139 12.966 ( -0.000 -6.900 -18.181) 19.447 13.140 ( -0.000 6.716 -18.261) 19.457 14.057 ( 0.000 -5.460 6.445) 8.447 14.175 ( 0.000 3.679 1.979) 4.177 14.564 ( 0.000 1.502 -1.251) 1.955 14.623 ( -0.000 1.129 -2.982) 3.189 18.223 ( 0.000 1.036 -0.704) 1.252 18.241 ( 0.000 2.372 -1.347) 2.727 18.339 ( 0.000 -1.038 1.417) 1.756 18.357 ( 0.000 0.428 0.729) 0.845 19.607 ( 0.000 1.575 18.901) 18.966 20.409 ( -0.000 -0.328 -15.128) 15.131 20.937 ( 0.000 -0.724 7.702) 7.736 21.284 ( -0.000 -0.105 -4.809) 4.810 ======================= Grid point 156 (42/47) ======================= q-point: ( 0.60 0.40 0.10) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 7.40e-04 7.40e-04 7.40e-04 7.40e-04 3.34e-04 3.34e-04 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 500 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 3.503 ( 0.807 -3.257 13.902) 14.301 3.611 ( 12.863 -5.095 -1.300) 13.896 3.739 ( 0.214 6.927 9.052) 11.401 3.910 ( -6.338 0.570 -2.802) 6.954 4.464 ( 7.952 -6.750 7.523) 12.860 4.771 ( -6.575 -0.822 -2.345) 7.029 5.573 ( 17.056 12.599 -1.982) 21.297 6.064 ( -22.920 18.249 -0.317) 29.299 6.880 ( -2.848 -26.305 30.106) 40.080 7.500 ( 12.029 -16.228 -4.754) 20.752 7.862 ( 20.940 -9.005 8.212) 24.229 8.579 ( -20.116 3.236 16.991) 26.530 8.672 ( 18.181 -2.977 -21.288) 28.153 9.211 ( -2.963 12.211 0.437) 12.572 9.341 ( -12.358 9.665 -1.436) 15.754 9.412 ( -6.954 15.399 2.906) 17.145 9.496 ( -12.663 6.789 -2.709) 14.622 9.942 ( 0.196 12.567 -17.977) 21.935 10.564 ( 7.660 -14.813 13.855) 21.681 10.873 ( 0.745 -13.468 -6.855) 15.131 11.010 ( 3.829 -2.623 4.557) 6.504 11.253 ( 2.780 -0.918 -7.806) 8.337 11.339 ( 11.830 -6.147 1.057) 13.373 11.689 ( -8.763 4.654 -6.445) 11.832 12.076 ( -0.169 -1.304 24.538) 24.573 12.379 ( 1.859 -0.415 3.195) 3.720 12.396 ( -0.311 -0.541 1.615) 1.731 12.516 ( 10.201 -0.814 9.204) 13.764 12.720 ( -9.909 -5.283 -17.311) 20.634 13.025 ( -3.381 8.136 -15.472) 17.805 14.038 ( 8.346 -2.502 3.725) 9.476 14.281 ( -5.566 3.203 6.046) 8.820 14.510 ( 4.056 -1.520 -0.022) 4.331 14.638 ( -6.475 1.074 -7.263) 9.789 18.234 ( 0.023 1.611 -0.261) 1.633 18.264 ( -1.590 2.221 -0.845) 2.859 18.328 ( 1.495 -1.194 0.535) 1.986 18.371 ( -1.241 -0.172 0.207) 1.270 19.814 ( 3.893 0.003 15.178) 15.670 20.245 ( -3.247 0.807 -13.047) 13.469 20.998 ( 3.796 -1.374 6.273) 7.460 21.235 ( -3.407 0.423 -5.258) 6.280 ======================= Grid point 157 (43/47) ======================= q-point: (-0.30 0.40 0.10) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 7.40e-04 7.40e-04 7.40e-04 7.40e-04 3.34e-04 3.34e-04 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 275 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 3.290 ( 21.137 -7.328 -0.000) 22.371 3.592 ( 1.949 1.504 -0.000) 2.462 3.897 ( -6.092 2.228 0.000) 6.487 3.924 ( 0.417 -2.346 0.000) 2.382 4.305 ( 12.178 -5.125 -0.000) 13.213 4.813 ( -5.724 -1.680 0.000) 5.965 5.515 ( 16.549 13.116 -0.000) 21.117 6.432 ( -10.950 -4.067 0.000) 11.681 6.928 ( -1.249 -26.645 0.000) 26.674 7.136 ( -16.524 1.370 0.000) 16.581 7.733 ( 28.139 5.963 -0.000) 28.764 7.908 ( 35.151 -5.359 -0.000) 35.558 9.148 ( -11.405 6.052 0.000) 12.912 9.452 ( -15.065 2.802 0.000) 15.324 9.473 ( -27.403 -2.332 0.000) 27.502 9.595 ( -9.385 5.445 0.000) 10.850 9.766 ( 1.747 4.218 -0.000) 4.565 9.981 ( -2.984 13.373 -0.000) 13.702 10.395 ( 12.549 -12.801 0.000) 17.926 10.627 ( 5.641 -4.390 -0.000) 7.148 10.968 ( 4.456 -1.292 -0.000) 4.640 11.066 ( 16.283 -1.586 -0.000) 16.360 11.240 ( 1.564 2.611 -0.000) 3.044 11.843 ( -13.703 4.137 0.000) 14.314 12.085 ( 7.697 -12.554 0.000) 14.726 12.382 ( 11.221 -2.587 -0.000) 11.515 12.392 ( -0.403 0.787 -0.000) 0.884 12.425 ( 6.500 2.735 -0.000) 7.052 12.730 ( -18.176 -2.700 0.000) 18.375 13.127 ( -7.462 11.256 -0.000) 13.505 13.906 ( 11.413 -2.266 -0.000) 11.636 14.384 ( 1.833 -3.868 0.000) 4.280 14.552 ( -8.152 4.771 0.000) 9.445 14.618 ( -3.044 -0.314 0.000) 3.060 18.251 ( -0.104 1.305 -0.000) 1.309 18.298 ( 1.700 -0.874 -0.000) 1.911 18.303 ( -2.048 1.210 0.000) 2.379 18.384 ( -1.313 -0.515 0.000) 1.410 19.763 ( 12.189 -5.036 -0.000) 13.188 20.300 ( -10.440 4.707 0.000) 11.452 20.941 ( 6.719 -1.931 -0.000) 6.991 21.272 ( -5.204 0.998 0.000) 5.299 ======================= Grid point 166 (44/47) ======================= q-point: (-0.40 -0.50 0.10) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 7.40e-04 7.40e-04 7.40e-04 7.40e-04 3.34e-04 3.34e-04 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 155 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 3.658 ( 0.000 0.430 -5.187) 5.205 3.658 ( 0.000 0.430 5.187) 5.205 3.797 ( 0.000 -0.326 -2.148) 2.173 3.797 ( 0.000 -0.326 2.148) 2.173 4.694 ( 0.000 -4.819 -6.443) 8.045 4.694 ( 0.000 -4.819 6.443) 8.045 5.604 ( 0.000 14.041 -0.315) 14.044 5.604 ( 0.000 14.041 0.315) 14.044 7.583 ( -0.000 -30.487 -28.187) 41.521 7.583 ( -0.000 -30.487 28.187) 41.521 8.400 ( 0.000 4.971 -5.857) 7.682 8.400 ( 0.000 4.971 5.857) 7.682 8.778 ( 0.000 -0.588 -0.003) 0.588 8.778 ( 0.000 -0.588 0.003) 0.588 9.210 ( 0.000 7.784 -2.366) 8.136 9.210 ( 0.000 7.784 2.366) 8.136 9.459 ( -0.000 21.769 -23.957) 32.370 9.459 ( 0.000 21.769 23.957) 32.370 10.945 ( -0.000 -15.643 -12.014) 19.724 10.945 ( -0.000 -15.643 12.014) 19.724 11.158 ( -0.000 -0.468 -10.950) 10.960 11.158 ( 0.000 -0.468 10.950) 10.960 11.517 ( 0.000 -0.773 -4.954) 5.014 11.517 ( 0.000 -0.773 4.954) 5.014 12.392 ( -0.000 0.464 -12.125) 12.134 12.392 ( 0.000 0.464 12.125) 12.134 12.428 ( -0.000 -1.385 -15.411) 15.473 12.428 ( 0.000 -1.385 15.411) 15.473 12.743 ( -0.000 2.218 -15.406) 15.565 12.743 ( 0.000 2.218 15.406) 15.565 14.170 ( 0.000 1.795 -1.802) 2.543 14.170 ( 0.000 1.795 1.802) 2.543 14.565 ( 0.000 -1.217 -1.285) 1.770 14.565 ( 0.000 -1.217 1.285) 1.770 18.218 ( 0.000 1.802 -0.337) 1.833 18.218 ( 0.000 1.802 0.337) 1.833 18.361 ( 0.000 -0.608 -0.284) 0.671 18.361 ( 0.000 -0.608 0.284) 0.671 20.030 ( -0.000 0.563 -17.205) 17.214 20.030 ( 0.000 0.563 17.205) 17.214 21.128 ( -0.000 -0.544 -7.909) 7.928 21.128 ( 0.000 -0.544 7.909) 7.928 ======================= Grid point 262 (45/47) ======================= q-point: ( 0.60 0.40 0.20) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 7.40e-04 7.40e-04 7.40e-04 7.40e-04 3.34e-04 3.34e-04 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 282 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 3.221 ( -0.000 -1.353 25.742) 25.778 3.672 ( 0.000 -4.978 -0.312) 4.987 3.749 ( 0.000 10.954 10.915) 15.464 3.909 ( 0.000 0.747 -5.576) 5.626 4.326 ( 0.000 -5.467 10.001) 11.397 4.764 ( 0.000 2.598 -1.335) 2.920 5.864 ( 0.000 -9.018 14.155) 16.783 6.027 ( 0.000 20.442 -2.431) 20.586 6.427 ( 0.000 7.559 9.310) 11.992 7.470 ( 0.000 -14.782 -0.425) 14.788 7.801 ( 0.000 4.151 34.927) 35.173 7.965 ( 0.000 -15.403 1.917) 15.522 9.276 ( 0.000 -2.114 -6.226) 6.575 9.361 ( 0.000 6.940 -21.130) 22.241 9.410 ( 0.000 13.329 -14.337) 19.576 9.455 ( 0.000 17.970 16.819) 24.613 9.536 ( 0.000 7.734 -10.072) 12.699 10.149 ( 0.000 -1.631 -7.058) 7.244 10.334 ( 0.000 -8.051 10.193) 12.989 10.729 ( 0.000 -8.452 7.540) 11.326 10.989 ( 0.000 -4.899 -4.974) 6.982 11.258 ( 0.000 -12.808 6.588) 14.403 11.308 ( 0.000 -3.535 -1.369) 3.790 11.826 ( 0.000 8.842 21.023) 22.807 11.843 ( 0.000 4.089 -16.567) 17.064 12.334 ( 0.000 0.998 9.080) 9.135 12.382 ( 0.000 1.348 0.165) 1.358 12.469 ( 0.000 -0.478 6.634) 6.651 12.778 ( 0.000 -7.106 -16.708) 18.156 13.258 ( 0.000 0.947 -16.404) 16.432 13.925 ( -0.000 -4.300 13.315) 13.992 14.279 ( -0.000 4.842 2.388) 5.399 14.599 ( 0.000 1.259 -3.369) 3.597 14.626 ( 0.000 -1.368 -7.215) 7.344 18.250 ( 0.000 1.093 0.050) 1.095 18.297 ( 0.000 1.797 -1.687) 2.465 18.308 ( 0.000 -1.416 1.460) 2.034 18.369 ( 0.000 0.579 -0.722) 0.925 19.664 ( 0.000 3.393 16.824) 17.163 20.382 ( 0.000 -2.245 -13.587) 13.771 20.923 ( 0.000 -0.199 7.568) 7.571 21.282 ( 0.000 -0.081 -5.362) 5.363 ======================= Grid point 263 (46/47) ======================= q-point: (-0.30 0.40 0.20) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 7.40e-04 7.40e-04 7.40e-04 7.40e-04 3.34e-04 3.34e-04 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 255 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 3.453 ( 7.921 -0.000 7.921) 11.201 3.547 ( 8.051 0.000 8.051) 11.385 3.877 ( 1.404 -0.000 1.404) 1.985 3.885 ( -2.535 0.000 -2.535) 3.586 4.365 ( 8.694 -0.000 8.694) 12.296 4.761 ( -6.593 -0.000 -6.593) 9.323 5.870 ( 11.173 -0.000 11.173) 15.802 6.135 ( 8.001 0.000 8.001) 11.316 6.729 ( -7.953 -0.000 -7.953) 11.247 7.098 ( -16.380 0.000 -16.380) 23.165 7.800 ( 32.670 0.000 32.670) 46.202 8.624 ( -1.471 -0.000 -1.472) 2.080 8.633 ( -0.172 0.000 -0.171) 0.242 9.366 ( -24.785 0.000 -24.785) 35.051 9.395 ( 2.222 -0.000 2.222) 3.142 9.576 ( -7.587 0.000 -7.587) 10.729 9.779 ( 6.599 -0.000 6.599) 9.332 10.052 ( -3.009 0.000 -3.009) 4.255 10.361 ( 9.543 0.000 9.543) 13.495 10.668 ( -4.504 0.000 -4.504) 6.370 10.988 ( 5.872 0.000 5.872) 8.305 11.197 ( 4.997 0.000 4.997) 7.067 11.284 ( 2.193 0.000 2.193) 3.102 11.756 ( -11.308 -0.000 -11.308) 15.991 12.049 ( 10.012 -0.000 10.012) 14.159 12.382 ( 2.577 0.000 2.577) 3.644 12.404 ( 0.139 -0.000 0.139) 0.197 12.478 ( 9.608 0.000 9.609) 13.588 12.649 ( -9.155 0.000 -9.155) 12.947 13.137 ( -11.496 0.000 -11.496) 16.258 14.003 ( 8.847 0.000 8.847) 12.512 14.323 ( 1.048 0.000 1.048) 1.482 14.488 ( 2.088 0.000 2.088) 2.953 14.650 ( -9.606 0.000 -9.606) 13.585 18.262 ( 0.091 0.000 0.091) 0.129 18.295 ( -0.978 0.000 -0.978) 1.383 18.308 ( 0.983 0.000 0.983) 1.390 18.366 ( -1.011 -0.000 -1.011) 1.430 19.814 ( 9.841 0.000 9.841) 13.917 20.256 ( -7.948 0.000 -7.948) 11.240 20.980 ( 5.187 0.000 5.187) 7.335 21.240 ( -4.797 0.000 -4.797) 6.783 ======================= Grid point 274 (47/47) ======================= q-point: (-0.30 -0.50 0.20) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 7.40e-04 7.40e-04 7.40e-04 7.40e-04 3.34e-04 3.34e-04 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 155 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 3.623 ( -0.000 -1.888 -7.131) 7.376 3.623 ( 0.000 -1.888 7.131) 7.376 3.837 ( 0.000 2.184 -0.011) 2.184 3.837 ( 0.000 2.184 0.011) 2.184 4.598 ( 0.000 -2.628 -10.722) 11.040 4.598 ( 0.000 -2.628 10.722) 11.040 6.000 ( 0.000 16.879 -0.051) 16.879 6.000 ( 0.000 16.879 0.051) 16.879 6.916 ( -0.000 -22.974 -28.911) 36.928 6.916 ( 0.000 -22.974 28.911) 36.928 8.502 ( 0.000 3.260 -2.839) 4.323 8.502 ( 0.000 3.260 2.839) 4.323 8.733 ( 0.000 -2.159 -3.619) 4.214 8.733 ( 0.000 -2.159 3.619) 4.214 9.416 ( 0.000 7.364 -3.485) 8.147 9.416 ( 0.000 7.364 3.485) 8.147 9.876 ( 0.000 10.375 -15.432) 18.595 9.876 ( 0.000 10.375 15.432) 18.595 10.602 ( -0.000 -10.054 -11.282) 15.112 10.602 ( 0.000 -10.054 11.282) 15.112 11.143 ( 0.000 -0.620 -9.990) 10.009 11.143 ( 0.000 -0.620 9.990) 10.009 11.495 ( 0.000 -0.743 -11.734) 11.758 11.495 ( 0.000 -0.743 11.734) 11.758 12.334 ( 0.000 -3.757 -19.100) 19.466 12.334 ( 0.000 -3.757 19.100) 19.466 12.405 ( -0.000 0.300 -1.075) 1.116 12.405 ( 0.000 0.300 1.075) 1.116 12.825 ( 0.000 2.835 -18.567) 18.782 12.825 ( 0.000 2.835 18.567) 18.782 14.211 ( 0.000 1.186 -8.549) 8.631 14.211 ( 0.000 1.186 8.549) 8.631 14.535 ( 0.000 -0.987 -0.505) 1.109 14.535 ( 0.000 -0.987 0.505) 1.109 18.263 ( 0.000 1.518 -0.986) 1.810 18.263 ( 0.000 1.518 0.986) 1.810 18.343 ( 0.000 -0.773 -1.280) 1.495 18.343 ( 0.000 -0.773 1.280) 1.495 20.042 ( 0.000 0.349 -15.046) 15.050 20.042 ( 0.000 0.349 15.046) 15.050 21.116 ( 0.000 -0.343 -7.992) 7.999 21.116 ( 0.000 -0.343 7.992) 7.999 =================== 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 3/42000 10.0 1297.498 1297.498 1297.498 -0.000 0.000 0.000 3/42000 20.0 921.070 921.070 921.070 -0.000 -0.000 0.000 3/42000 30.0 686.290 686.290 686.290 -0.000 -0.000 0.000 3/42000 40.0 480.050 480.050 480.050 -0.000 -0.000 0.000 3/42000 50.0 344.949 344.949 344.949 -0.000 -0.000 0.000 3/42000 60.0 258.041 258.041 258.041 -0.000 -0.000 0.000 3/42000 70.0 199.382 199.382 199.382 -0.000 -0.000 0.000 3/42000 80.0 158.258 158.258 158.258 -0.000 -0.000 0.000 3/42000 90.0 128.671 128.671 128.671 -0.000 -0.000 0.000 3/42000 100.0 106.920 106.920 106.920 -0.000 -0.000 0.000 3/42000 110.0 90.588 90.588 90.588 -0.000 -0.000 0.000 3/42000 120.0 78.069 78.069 78.069 -0.000 -0.000 0.000 3/42000 130.0 68.280 68.280 68.280 -0.000 -0.000 0.000 3/42000 140.0 60.482 60.482 60.482 -0.000 -0.000 0.000 3/42000 150.0 54.165 54.165 54.165 -0.000 -0.000 0.000 3/42000 160.0 48.969 48.969 48.969 -0.000 -0.000 0.000 3/42000 170.0 44.637 44.637 44.637 -0.000 -0.000 0.000 3/42000 180.0 40.980 40.980 40.980 -0.000 -0.000 0.000 3/42000 190.0 37.860 37.860 37.860 -0.000 -0.000 0.000 3/42000 200.0 35.170 35.170 35.170 -0.000 -0.000 0.000 3/42000 210.0 32.832 32.832 32.832 -0.000 -0.000 0.000 3/42000 220.0 30.783 30.783 30.783 -0.000 -0.000 0.000 3/42000 230.0 28.974 28.974 28.974 -0.000 -0.000 0.000 3/42000 240.0 27.367 27.367 27.367 -0.000 -0.000 0.000 3/42000 250.0 25.930 25.930 25.930 -0.000 -0.000 0.000 3/42000 260.0 24.638 24.638 24.638 -0.000 -0.000 0.000 3/42000 270.0 23.471 23.471 23.471 -0.000 -0.000 0.000 3/42000 280.0 22.411 22.411 22.411 -0.000 -0.000 0.000 3/42000 290.0 21.446 21.446 21.446 -0.000 -0.000 0.000 3/42000 300.0 20.562 20.562 20.562 -0.000 -0.000 0.000 3/42000 310.0 19.750 19.750 19.750 -0.000 -0.000 0.000 3/42000 320.0 19.002 19.002 19.002 -0.000 -0.000 0.000 3/42000 330.0 18.310 18.310 18.310 -0.000 -0.000 0.000 3/42000 340.0 17.668 17.668 17.668 -0.000 -0.000 0.000 3/42000 350.0 17.071 17.071 17.071 -0.000 -0.000 0.000 3/42000 360.0 16.515 16.515 16.515 -0.000 -0.000 0.000 3/42000 370.0 15.995 15.995 15.995 -0.000 -0.000 0.000 3/42000 380.0 15.508 15.508 15.508 -0.000 -0.000 0.000 3/42000 390.0 15.051 15.051 15.051 -0.000 -0.000 0.000 3/42000 400.0 14.621 14.621 14.621 -0.000 -0.000 0.000 3/42000 410.0 14.215 14.215 14.215 -0.000 -0.000 0.000 3/42000 420.0 13.833 13.833 13.833 -0.000 -0.000 0.000 3/42000 430.0 13.471 13.471 13.471 -0.000 -0.000 0.000 3/42000 440.0 13.128 13.128 13.128 -0.000 -0.000 0.000 3/42000 450.0 12.803 12.803 12.803 -0.000 -0.000 0.000 3/42000 460.0 12.495 12.495 12.495 -0.000 -0.000 0.000 3/42000 470.0 12.201 12.201 12.201 -0.000 -0.000 0.000 3/42000 480.0 11.921 11.921 11.921 -0.000 -0.000 0.000 3/42000 490.0 11.654 11.654 11.654 -0.000 -0.000 0.000 3/42000 500.0 11.400 11.400 11.400 -0.000 -0.000 0.000 3/42000 510.0 11.156 11.156 11.156 -0.000 -0.000 0.000 3/42000 520.0 10.923 10.923 10.923 -0.000 -0.000 0.000 3/42000 530.0 10.700 10.700 10.700 -0.000 -0.000 0.000 3/42000 540.0 10.486 10.486 10.486 -0.000 -0.000 0.000 3/42000 550.0 10.281 10.281 10.281 -0.000 -0.000 0.000 3/42000 560.0 10.084 10.084 10.084 -0.000 -0.000 0.000 3/42000 570.0 9.895 9.895 9.895 -0.000 -0.000 0.000 3/42000 580.0 9.712 9.712 9.712 -0.000 -0.000 0.000 3/42000 590.0 9.537 9.537 9.537 -0.000 -0.000 0.000 3/42000 600.0 9.368 9.368 9.368 -0.000 -0.000 0.000 3/42000 610.0 9.205 9.205 9.205 -0.000 -0.000 0.000 3/42000 620.0 9.048 9.048 9.048 -0.000 -0.000 0.000 3/42000 630.0 8.896 8.896 8.896 -0.000 -0.000 0.000 3/42000 640.0 8.749 8.749 8.749 -0.000 -0.000 0.000 3/42000 650.0 8.608 8.608 8.608 -0.000 -0.000 0.000 3/42000 660.0 8.470 8.470 8.470 -0.000 -0.000 0.000 3/42000 670.0 8.338 8.338 8.338 -0.000 -0.000 0.000 3/42000 680.0 8.209 8.209 8.209 -0.000 -0.000 0.000 3/42000 690.0 8.085 8.085 8.085 -0.000 -0.000 0.000 3/42000 700.0 7.964 7.964 7.964 -0.000 -0.000 0.000 3/42000 710.0 7.847 7.847 7.847 -0.000 -0.000 0.000 3/42000 720.0 7.733 7.733 7.733 -0.000 -0.000 0.000 3/42000 730.0 7.623 7.623 7.623 -0.000 -0.000 0.000 3/42000 740.0 7.516 7.516 7.516 -0.000 -0.000 0.000 3/42000 750.0 7.412 7.412 7.412 -0.000 -0.000 0.000 3/42000 760.0 7.311 7.311 7.311 -0.000 -0.000 0.000 3/42000 770.0 7.212 7.212 7.212 -0.000 -0.000 0.000 3/42000 780.0 7.116 7.116 7.116 -0.000 -0.000 0.000 3/42000 790.0 7.023 7.023 7.023 -0.000 -0.000 0.000 3/42000 800.0 6.933 6.933 6.933 -0.000 -0.000 0.000 3/42000 810.0 6.844 6.844 6.844 -0.000 -0.000 0.000 3/42000 820.0 6.758 6.758 6.758 -0.000 -0.000 0.000 3/42000 830.0 6.674 6.674 6.674 -0.000 -0.000 0.000 3/42000 840.0 6.592 6.592 6.592 -0.000 -0.000 0.000 3/42000 850.0 6.513 6.513 6.513 -0.000 -0.000 0.000 3/42000 860.0 6.435 6.435 6.435 -0.000 -0.000 0.000 3/42000 870.0 6.359 6.359 6.359 -0.000 -0.000 0.000 3/42000 880.0 6.285 6.285 6.285 -0.000 -0.000 0.000 3/42000 890.0 6.212 6.212 6.212 -0.000 -0.000 0.000 3/42000 900.0 6.141 6.141 6.141 -0.000 -0.000 0.000 3/42000 910.0 6.072 6.072 6.072 -0.000 -0.000 0.000 3/42000 920.0 6.005 6.005 6.005 -0.000 -0.000 0.000 3/42000 930.0 5.939 5.939 5.939 -0.000 -0.000 0.000 3/42000 940.0 5.874 5.874 5.874 -0.000 -0.000 0.000 3/42000 950.0 5.811 5.811 5.811 -0.000 -0.000 0.000 3/42000 960.0 5.749 5.749 5.749 -0.000 -0.000 0.000 3/42000 970.0 5.689 5.689 5.689 -0.000 -0.000 0.000 3/42000 980.0 5.629 5.629 5.629 -0.000 -0.000 0.000 3/42000 990.0 5.571 5.571 5.571 -0.000 -0.000 0.000 3/42000 1000.0 5.515 5.515 5.515 -0.000 -0.000 0.000 3/42000 Thermal conductivity related properties were written into "kappa-m101010.hdf5". Summary of calculation was written in "phono3py.yaml". -------------------------[time 2026-01-09 04:34:49]------------------------- _ ___ _ __ __| | / _ \ '_ \ / _` | | __/ | | | (_| | \___|_| |_|\__,_|